============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. HIS 10 0.900 32.787 46.272 120.948 -99.200 -91.000 TYR 13 0.840 24.906 46.068 119.693 -99.200 -91.000 HIS 23 0.900 17.926 44.746 104.569 -99.200 -91.000 TRP 30 1.040 23.624 38.492 117.656 -99.200 -91.000 TRP6 30 1.020 23.231 39.865 119.534 -99.200 -91.000 TYR 31 0.840 22.541 30.607 115.346 -99.200 -91.000 PHE 36 1.000 27.353 38.868 130.436 -99.200 -91.000 PHE 39 1.000 32.804 41.098 130.171 -99.200 -91.000 TYR 46 0.840 35.064 42.921 137.510 -99.200 -91.000 TYR 59 0.840 28.369 45.663 123.317 -99.200 -91.000 PHE 73 1.000 18.429 30.501 117.710 -99.200 -91.000 HIS 86 0.900 23.465 30.420 99.592 -99.200 -91.000 TYR 103 0.840 23.909 30.996 104.963 -99.200 -91.000 PHE 115 1.000 51.066 33.917 119.781 -99.200 -91.000 TYR 128 0.840 44.321 33.301 136.605 -99.200 -91.000 TRP 135 1.040 40.616 33.810 130.494 -99.200 -91.000 TRP6 135 1.020 41.872 32.503 131.990 -99.200 -91.000 TYR 158 0.840 44.435 50.161 124.461 -99.200 -91.000 PHE 167 1.000 46.399 41.564 138.570 -99.200 -91.000 TYR 187 0.840 48.484 50.559 120.733 -99.200 -91.000 PHE 192 1.000 54.084 61.555 122.328 -99.200 -91.000 TYR 216 0.840 54.784 30.432 131.338 -99.200 -91.000 TYR 232 0.840 62.481 39.088 135.085 -99.200 -91.000 TRP 249 1.040 35.558 28.559 112.977 -99.200 -91.000 TRP6 249 1.020 33.383 28.844 112.134 -99.200 -91.000 HIS 257 0.900 44.442 38.007 103.493 -99.200 -91.000 TYR 267 0.840 31.784 47.113 97.291 -99.200 -91.000 PHE 276 1.000 27.667 40.347 102.715 -99.200 -91.000 TYR 286 0.840 46.865 52.650 108.856 -99.200 -91.000 PHE 307 1.000 30.151 51.569 105.448 -99.200 -91.000 PHE 319 1.000 35.067 50.518 106.785 -99.200 -91.000 PHE 331 1.000 50.072 53.603 137.268 -99.200 -91.000 TYR 333 0.840 52.242 61.648 132.206 -99.200 -91.000 PHE 335 1.000 48.339 56.102 125.071 -99.200 -91.000 TYR 361 0.840 46.052 72.434 129.033 -99.200 -91.000 PHE 365 1.000 46.774 84.751 131.352 -99.200 -91.000 TRP 373 1.040 55.624 65.157 126.401 -99.200 -91.000 TRP6 373 1.020 54.774 65.444 128.587 -99.200 -91.000 PHE 374 1.000 49.285 67.479 118.261 -99.200 -91.000 TYR 378 0.840 55.891 67.236 108.227 -99.200 -91.000 TYR 418 0.840 48.902 79.760 108.652 -99.200 -91.000 PHE 421 1.000 41.955 73.388 114.864 -99.200 -91.000 PHE 422 1.000 37.277 76.457 122.282 -99.200 -91.000 PHE 423 1.000 42.846 82.754 123.556 -99.200 -91.000 PHE 427 1.000 36.987 75.987 127.837 -99.200 -91.000 TRP 431 1.040 48.982 81.375 117.005 -99.200 -91.000 TRP6 431 1.020 48.260 81.430 114.763 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nhsA1 MET 1 HA 0.02 -0.07 0.21 -0.75 4.52 3.93 1nhsA1 MET 1 HB2 -0.02 0.00 0.03 -0.04 2.15 2.12 1nhsA1 MET 1 HB3 -0.04 -0.02 0.01 -0.04 2.03 1.94 1nhsA1 MET 1 HG2 -0.03 -0.00 -0.26 -0.04 2.63 2.30 1nhsA1 MET 1 HG3 -0.00 -0.01 -0.01 -0.04 2.56 2.50 1nhsA1 MET 1 HE3 -0.41 -0.01 -0.09 -0.04 2.10 1.56 1nhsA1 LYS 2 H 0.06 0.09 0.19 -0.55 8.42 8.20 1nhsA1 LYS 2 HA 0.06 0.35 0.99 -0.75 4.32 4.97 1nhsA1 LYS 2 HB2 0.07 0.03 0.05 -0.04 1.87 1.98 1nhsA1 LYS 2 HB3 0.10 -0.17 0.20 -0.04 1.79 1.88 1nhsA1 LYS 2 HG2 0.14 -0.01 -0.15 -0.04 1.46 1.39 1nhsA1 LYS 2 HG3 0.10 0.03 0.03 -0.04 1.46 1.58 1nhsA1 LYS 2 HD2 0.08 -0.05 -0.02 -0.04 1.69 1.67 1nhsA1 LYS 2 HD3 0.12 0.09 -0.02 -0.04 1.68 1.83 1nhsA1 LYS 2 HE2 0.16 -0.03 -0.04 -0.04 2.99 3.04 1nhsA1 LYS 2 HE3 0.12 -0.04 -0.04 -0.04 2.99 2.99 1nhsA1 VAL 3 H 0.07 0.74 0.37 -0.55 8.24 8.87 1nhsA1 VAL 3 HA 0.08 0.25 1.13 -0.75 4.13 4.83 1nhsA1 VAL 3 HB 0.01 -0.03 0.03 -0.04 2.12 2.09 1nhsA1 VAL 3 HG13 -0.01 -0.01 -0.20 -0.04 0.97 0.71 1nhsA1 VAL 3 HG23 -0.05 0.01 -0.23 -0.04 0.95 0.64 1nhsA1 ILE 4 H 0.05 0.58 0.38 -0.55 8.25 8.71 1nhsA1 ILE 4 HA 0.22 0.21 1.04 -0.75 4.18 4.90 1nhsA1 ILE 4 HB -0.00 0.01 0.10 -0.04 1.89 1.96 1nhsA1 ILE 4 HG12 0.30 -0.01 -0.05 -0.04 1.49 1.69 1nhsA1 ILE 4 HG13 0.21 0.01 -0.24 -0.04 1.21 1.14 1nhsA1 ILE 4 HG23 0.21 -0.03 -0.21 -0.04 0.93 0.85 1nhsA1 ILE 4 HD13 0.19 0.00 -0.21 -0.04 0.88 0.83 1nhsA1 VAL 5 H 0.29 0.74 0.37 -0.55 8.24 9.09 1nhsA1 VAL 5 HA 0.15 0.28 1.05 -0.75 4.13 4.86 1nhsA1 VAL 5 HB 0.29 -0.04 0.16 -0.04 2.12 2.48 1nhsA1 VAL 5 HG13 0.22 0.03 -0.09 -0.04 0.97 1.09 1nhsA1 VAL 5 HG23 0.01 0.01 -0.22 -0.04 0.95 0.71 1nhsA1 LEU 6 H 0.19 0.66 0.40 -0.55 8.37 9.06 1nhsA1 LEU 6 HA 0.25 0.11 0.99 -0.75 4.35 4.94 1nhsA1 LEU 6 HB2 0.14 0.08 0.03 -0.04 1.64 1.85 1nhsA1 LEU 6 HB3 0.17 -0.14 0.27 -0.04 1.64 1.90 1nhsA1 LEU 6 HG 0.08 -0.03 0.02 -0.04 1.64 1.67 1nhsA1 LEU 6 HD13 0.23 0.03 -0.03 -0.04 0.93 1.12 1nhsA1 LEU 6 HD23 0.16 -0.01 -0.29 -0.04 0.89 0.72 1nhsA1 GLY 7 H 0.12 0.66 0.28 -0.55 8.43 8.95 1nhsA1 GLY 7 HA2 0.06 -0.10 0.52 -0.51 4.01 3.98 1nhsA1 GLY 7 HA3 0.16 0.19 0.79 -0.51 4.01 4.64 1nhsA1 SER 8 H -0.07 0.08 0.19 -0.55 8.46 8.11 1nhsA1 SER 8 HA 0.33 0.31 0.73 -0.75 4.49 5.11 1nhsA1 SER 8 HB2 -0.86 0.05 0.11 -0.04 3.95 3.21 1nhsA1 SER 8 HB3 -0.97 0.11 -0.06 -0.04 3.93 2.97 1nhsA1 SER 9 H 0.19 0.06 -0.20 -0.55 8.46 7.97 1nhsA1 SER 9 HA 0.16 0.25 0.77 -0.75 4.49 4.92 1nhsA1 SER 9 HB2 0.12 0.02 0.12 -0.04 3.95 4.18 1nhsA1 SER 9 HB3 0.18 0.02 0.12 -0.04 3.93 4.20 1nhsA1 HIS 10 H 0.15 0.13 0.12 -0.55 8.41 8.26 1nhsA1 HIS 10 HA 0.25 0.14 0.22 -0.75 4.63 4.49 1nhsA1 HIS 10 HB2 0.12 -0.11 0.16 -0.04 3.26 3.39 1nhsA1 HIS 10 HB3 0.08 0.11 0.04 -0.04 3.20 3.39 1nhsA1 HIS 10 HD2 0.10 -0.05 0.10 -0.04 6.97 7.08 1nhsA1 HIS 10 HE1 -0.16 0.10 -0.01 -0.04 7.75 7.64 1nhsA1 GLY 11 H 0.25 -0.01 -0.23 -0.55 8.43 7.89 1nhsA1 GLY 11 HA2 0.15 0.27 0.11 -0.51 4.01 4.03 1nhsA1 GLY 11 HA3 0.15 -0.01 0.19 -0.51 4.01 3.83 1nhsA1 GLY 12 H 0.27 -0.02 -0.17 -0.55 8.43 7.96 1nhsA1 GLY 12 HA2 0.21 0.08 0.28 -0.51 4.01 4.07 1nhsA1 GLY 12 HA3 0.41 0.39 0.23 -0.51 4.01 4.53 1nhsA1 TYR 13 H 0.52 0.52 -0.26 -0.55 8.29 8.51 1nhsA1 TYR 13 HA -0.03 0.05 0.32 -0.75 4.56 4.14 1nhsA1 TYR 13 HB2 0.60 0.02 -0.14 -0.04 3.06 3.50 1nhsA1 TYR 13 HB3 0.34 0.03 -0.15 -0.04 2.98 3.15 1nhsA1 TYR 13 HD2 0.07 -0.03 -0.10 -0.04 7.15 7.05 1nhsA1 TYR 13 HE2 0.03 0.01 -0.08 -0.04 6.85 6.77 1nhsA1 GLU 14 H 0.09 0.37 -0.24 -0.55 8.60 8.27 1nhsA1 GLU 14 HA -0.42 0.04 0.49 -0.75 4.29 3.65 1nhsA1 GLU 14 HB2 0.04 0.09 0.19 -0.04 2.09 2.37 1nhsA1 GLU 14 HB3 -0.03 0.04 0.07 -0.04 1.99 2.04 1nhsA1 GLU 14 HG2 0.15 -0.01 0.04 -0.04 2.34 2.48 1nhsA1 GLU 14 HG3 0.08 -0.12 0.10 -0.04 2.34 2.36 1nhsA1 ALA 15 H -0.02 0.36 -0.28 -0.55 8.40 7.91 1nhsA1 ALA 15 HA -0.07 0.13 0.31 -0.75 4.34 3.95 1nhsA1 ALA 15 HB3 -0.02 0.03 0.05 -0.04 1.41 1.43 1nhsA1 VAL 16 H -0.28 0.44 -0.23 -0.55 8.24 7.62 1nhsA1 VAL 16 HA -0.25 0.06 0.32 -0.75 4.13 3.50 1nhsA1 VAL 16 HB -0.73 0.10 0.12 -0.04 2.12 1.57 1nhsA1 VAL 16 HG13 -0.49 -0.01 -0.17 -0.04 0.97 0.27 1nhsA1 VAL 16 HG23 -0.97 0.02 -0.07 -0.04 0.95 -0.11 1nhsA1 GLU 17 H -0.45 0.48 -0.11 -0.55 8.60 7.98 1nhsA1 GLU 17 HA -0.23 0.03 0.35 -0.75 4.29 3.68 1nhsA1 GLU 17 HB2 -0.33 0.05 0.17 -0.04 2.09 1.94 1nhsA1 GLU 17 HB3 -0.19 -0.02 -0.02 -0.04 1.99 1.72 1nhsA1 GLU 17 HG2 -0.83 0.11 0.03 -0.04 2.34 1.61 1nhsA1 GLU 17 HG3 -0.59 -0.07 -0.03 -0.04 2.34 1.60 1nhsA1 GLU 18 H -0.16 0.62 -0.16 -0.55 8.60 8.35 1nhsA1 GLU 18 HA -0.09 -0.00 0.37 -0.75 4.29 3.81 1nhsA1 GLU 18 HB2 -0.09 -0.04 0.10 -0.04 2.09 2.02 1nhsA1 GLU 18 HB3 -0.08 0.09 0.10 -0.04 1.99 2.05 1nhsA1 GLU 18 HG2 -0.09 0.13 0.07 -0.04 2.34 2.40 1nhsA1 GLU 18 HG3 -0.08 0.00 -0.06 -0.04 2.34 2.16 1nhsA1 LEU 19 H -0.11 0.56 -0.24 -0.55 8.37 8.05 1nhsA1 LEU 19 HA 0.04 0.01 0.47 -0.75 4.35 4.11 1nhsA1 LEU 19 HB2 -0.10 0.12 0.14 -0.04 1.64 1.76 1nhsA1 LEU 19 HB3 -0.03 0.03 -0.07 -0.04 1.64 1.53 1nhsA1 LEU 19 HG -0.07 0.08 -0.02 -0.04 1.64 1.59 1nhsA1 LEU 19 HD13 -0.07 -0.04 -0.19 -0.04 0.93 0.58 1nhsA1 LEU 19 HD23 -0.04 -0.01 -0.06 -0.04 0.89 0.74 1nhsA1 LEU 20 H -0.10 0.51 -0.18 -0.55 8.37 8.06 1nhsA1 LEU 20 HA -0.04 0.10 0.22 -0.75 4.35 3.87 1nhsA1 LEU 20 HB2 -0.11 0.14 0.17 -0.04 1.64 1.79 1nhsA1 LEU 20 HB3 -0.07 -0.04 0.01 -0.04 1.64 1.49 1nhsA1 LEU 20 HG -0.05 -0.01 0.03 -0.04 1.64 1.57 1nhsA1 LEU 20 HD13 -0.06 0.04 -0.03 -0.04 0.93 0.84 1nhsA1 LEU 20 HD23 -0.11 -0.03 -0.07 -0.04 0.89 0.63 1nhsA1 ASN 21 H -0.07 0.30 -0.18 -0.55 8.53 8.03 1nhsA1 ASN 21 HA -0.05 0.21 0.97 -0.75 4.76 5.14 1nhsA1 ASN 21 HB2 -0.05 -0.05 0.11 -0.04 2.88 2.84 1nhsA1 ASN 21 HB3 -0.05 -0.05 0.02 -0.04 2.79 2.66 1nhsA1 ASN 21 HD21 -0.08 -0.10 -0.04 -0.04 7.03 6.77 1nhsA1 ASN 21 HD22 -0.08 0.11 -0.40 -0.04 7.74 7.33 1nhsA1 LEU 22 H -0.07 0.48 -0.14 -0.55 8.37 8.08 1nhsA1 LEU 22 HA -0.16 0.16 1.03 -0.75 4.35 4.62 1nhsA1 LEU 22 HB2 -0.10 0.14 0.06 -0.04 1.64 1.70 1nhsA1 LEU 22 HB3 -0.37 -0.05 0.01 -0.04 1.64 1.19 1nhsA1 LEU 22 HG -0.11 -0.02 -0.03 -0.04 1.64 1.45 1nhsA1 LEU 22 HD13 -0.11 -0.02 -0.09 -0.04 0.93 0.67 1nhsA1 LEU 22 HD23 -0.13 0.00 -0.02 -0.04 0.89 0.71 1nhsA1 HIS 23 H -0.01 0.76 -0.06 -0.55 8.41 8.55 1nhsA1 HIS 23 HA -0.03 0.10 0.72 -0.75 4.63 4.67 1nhsA1 HIS 23 HB2 -0.04 0.02 0.16 -0.04 3.26 3.36 1nhsA1 HIS 23 HB3 -0.02 -0.09 0.14 -0.04 3.20 3.18 1nhsA1 HIS 23 HD2 -0.02 -0.04 0.04 -0.04 6.97 6.90 1nhsA1 HIS 23 HE1 -0.06 0.04 -0.04 -0.04 7.75 7.65 1nhsA1 PRO 24 HA -0.01 0.14 0.35 -0.51 4.44 4.42 1nhsA1 PRO 24 HB2 -0.01 -0.05 -0.02 -0.04 2.28 2.15 1nhsA1 PRO 24 HB3 -0.02 0.05 0.13 -0.04 2.02 2.14 1nhsA1 PRO 24 HG2 -0.03 -0.04 0.00 -0.04 2.03 1.92 1nhsA1 PRO 24 HG3 -0.04 0.20 -0.03 -0.04 2.03 2.12 1nhsA1 PRO 24 HD2 -0.01 -0.01 0.01 -0.04 3.68 3.63 1nhsA1 PRO 24 HD3 -0.07 0.21 -0.47 -0.04 3.65 3.27 1nhsA1 ASP 25 H 0.03 0.04 -0.32 -0.55 8.40 7.60 1nhsA1 ASP 25 HA 0.01 0.04 0.48 -0.75 4.63 4.41 1nhsA1 ASP 25 HB2 0.03 -0.01 0.01 -0.04 2.71 2.69 1nhsA1 ASP 25 HB3 0.02 -0.06 0.04 -0.04 2.70 2.66 1nhsA1 ALA 26 H 0.04 0.45 -0.28 -0.55 8.40 8.07 1nhsA1 ALA 26 HA 0.02 0.18 0.50 -0.75 4.34 4.29 1nhsA1 ALA 26 HB3 0.01 -0.02 -0.02 -0.04 1.41 1.33 1nhsA1 GLU 27 H 0.03 0.63 0.39 -0.55 8.60 9.11 1nhsA1 GLU 27 HA 0.04 0.13 0.77 -0.75 4.29 4.47 1nhsA1 GLU 27 HB2 0.04 0.04 0.15 -0.04 2.09 2.28 1nhsA1 GLU 27 HB3 0.06 -0.07 0.29 -0.04 1.99 2.22 1nhsA1 GLU 27 HG2 0.08 -0.03 -0.19 -0.04 2.34 2.16 1nhsA1 GLU 27 HG3 0.06 0.04 0.07 -0.04 2.34 2.46 1nhsA1 ILE 28 H 0.04 0.32 0.21 -0.55 8.25 8.26 1nhsA1 ILE 28 HA 0.06 0.26 1.02 -0.75 4.18 4.78 1nhsA1 ILE 28 HB -0.01 0.01 0.08 -0.04 1.89 1.93 1nhsA1 ILE 28 HG12 -0.01 -0.04 -0.20 -0.04 1.49 1.20 1nhsA1 ILE 28 HG13 0.01 0.01 -0.68 -0.04 1.21 0.51 1nhsA1 ILE 28 HG23 -0.03 -0.03 -0.21 -0.04 0.93 0.61 1nhsA1 ILE 28 HD13 -0.04 0.04 -0.17 -0.04 0.88 0.67 1nhsA1 GLN 29 H 0.15 0.63 0.40 -0.55 8.47 9.10 1nhsA1 GLN 29 HA 0.21 0.27 1.06 -0.75 4.36 5.14 1nhsA1 GLN 29 HB2 0.33 -0.05 0.14 -0.04 2.15 2.53 1nhsA1 GLN 29 HB3 0.22 -0.04 -0.03 -0.04 2.02 2.13 1nhsA1 GLN 29 HG2 0.30 0.04 -0.13 -0.04 2.40 2.57 1nhsA1 GLN 29 HG3 0.20 0.05 -0.19 -0.04 2.39 2.41 1nhsA1 GLN 29 HE21 0.13 -0.03 -0.05 -0.04 6.97 6.98 1nhsA1 GLN 29 HE22 0.21 0.02 -0.07 -0.04 7.69 7.81 1nhsA1 TRP 30 H 0.24 0.75 0.34 -0.55 7.97 8.75 1nhsA1 TRP 30 HA 0.11 0.23 0.95 -0.75 4.62 5.16 1nhsA1 TRP 30 HB2 0.03 0.06 -0.15 -0.04 3.23 3.13 1nhsA1 TRP 30 HB3 -0.01 -0.11 0.08 -0.04 3.23 3.14 1nhsA1 TRP 30 HD1 0.11 0.15 -0.06 -0.04 7.22 7.39 1nhsA1 TRP 30 HE1 0.12 0.23 -0.23 -0.04 10.20 10.28 1nhsA1 TRP 30 HE3 -0.00 0.02 -0.15 -0.04 7.59 7.41 1nhsA1 TRP 30 HZ2 0.23 -0.06 -0.08 -0.04 7.44 7.50 1nhsA1 TRP 30 HZ3 0.03 -0.02 -0.19 -0.04 7.13 6.91 1nhsA1 TRP 30 HH2 0.14 -0.02 -0.12 -0.04 7.19 7.15 1nhsA1 TYR 31 H 0.43 0.65 0.34 -0.55 8.29 9.16 1nhsA1 TYR 31 HA 0.11 0.28 0.99 -0.75 4.56 5.19 1nhsA1 TYR 31 HB2 0.07 -0.03 0.14 -0.04 3.06 3.20 1nhsA1 TYR 31 HB3 0.00 0.05 -0.05 -0.04 2.98 2.94 1nhsA1 TYR 31 HD2 0.05 0.07 -0.19 -0.04 7.15 7.04 1nhsA1 TYR 31 HE2 -0.23 0.02 -0.17 -0.04 6.85 6.43 1nhsA1 GLU 32 H 0.01 0.81 0.37 -0.55 8.60 9.25 1nhsA1 GLU 32 HA -0.08 -0.05 0.86 -0.75 4.29 4.27 1nhsA1 GLU 32 HB2 -0.41 -0.00 -0.16 -0.04 2.09 1.48 1nhsA1 GLU 32 HB3 -0.23 0.08 0.08 -0.04 1.99 1.89 1nhsA1 GLU 32 HG2 -0.21 0.05 -0.10 -0.04 2.34 2.04 1nhsA1 GLU 32 HG3 -0.11 0.08 -0.20 -0.04 2.34 2.07 1nhsA1 LYS 33 H -0.05 0.10 0.16 -0.55 8.42 8.08 1nhsA1 LYS 33 HA -0.03 0.10 0.18 -0.75 4.32 3.82 1nhsA1 LYS 33 HB2 -0.08 0.05 -0.01 -0.04 1.87 1.78 1nhsA1 LYS 33 HB3 -0.09 0.02 0.05 -0.04 1.79 1.73 1nhsA1 LYS 33 HG2 -0.06 -0.11 0.08 -0.04 1.46 1.33 1nhsA1 LYS 33 HG3 -0.06 -0.00 -0.17 -0.04 1.46 1.18 1nhsA1 LYS 33 HD2 -0.14 0.04 -0.01 -0.04 1.69 1.54 1nhsA1 LYS 33 HD3 -0.15 0.02 0.04 -0.04 1.68 1.55 1nhsA1 LYS 33 HE2 -0.08 0.00 -0.02 -0.04 2.99 2.85 1nhsA1 LYS 33 HE3 -0.14 0.06 -0.00 -0.04 2.99 2.87 1nhsA1 GLY 34 H -0.06 -0.03 -0.15 -0.55 8.43 7.65 1nhsA1 GLY 34 HA2 -0.05 0.20 0.66 -0.51 4.01 4.30 1nhsA1 GLY 34 HA3 -0.04 -0.04 0.33 -0.51 4.01 3.75 1nhsA1 ASP 35 H -0.04 0.10 0.19 -0.55 8.40 8.11 1nhsA1 ASP 35 HA -0.04 0.15 0.45 -0.75 4.63 4.44 1nhsA1 ASP 35 HB2 -0.04 0.06 0.14 -0.04 2.71 2.82 1nhsA1 ASP 35 HB3 -0.03 -0.07 0.16 -0.04 2.70 2.71 1nhsA1 PHE 36 H 0.07 0.01 -0.03 -0.55 8.34 7.84 1nhsA1 PHE 36 HA -0.11 0.20 0.76 -0.75 4.62 4.72 1nhsA1 PHE 36 HB2 -0.14 -0.01 -0.03 -0.04 3.15 2.93 1nhsA1 PHE 36 HB3 -0.12 -0.12 0.06 -0.04 3.06 2.83 1nhsA1 PHE 36 HD2 -0.05 -0.11 -0.23 -0.04 7.28 6.85 1nhsA1 PHE 36 HE2 0.01 0.03 -0.10 -0.04 7.38 7.29 1nhsA1 PHE 36 HZ 0.02 0.26 -0.02 -0.04 7.32 7.54 1nhsA1 ILE 37 H -0.49 0.20 0.13 -0.55 8.25 7.54 1nhsA1 ILE 37 HA -0.27 0.03 0.65 -0.75 4.18 3.84 1nhsA1 ILE 37 HB -0.33 -0.06 0.11 -0.04 1.89 1.57 1nhsA1 ILE 37 HG12 -0.27 0.03 -0.08 -0.04 1.49 1.13 1nhsA1 ILE 37 HG13 -0.26 -0.05 -0.03 -0.04 1.21 0.83 1nhsA1 ILE 37 HG23 -0.32 0.03 -0.34 -0.04 0.93 0.26 1nhsA1 ILE 37 HD13 -0.51 0.02 -0.16 -0.04 0.88 0.19 1nhsA1 SER 38 H -0.16 0.09 0.10 -0.55 8.46 7.94 1nhsA1 SER 38 HA -0.24 0.06 0.35 -0.75 4.49 3.90 1nhsA1 SER 38 HB2 -0.44 0.18 -0.21 -0.04 3.95 3.44 1nhsA1 SER 38 HB3 -1.43 -0.10 0.12 -0.04 3.93 2.48 1nhsA1 PHE 39 H 0.24 -0.02 -0.15 -0.55 8.34 7.86 1nhsA1 PHE 39 HA 0.11 0.30 0.61 -0.75 4.62 4.89 1nhsA1 PHE 39 HB2 -0.11 0.00 0.00 -0.04 3.15 3.00 1nhsA1 PHE 39 HB3 -0.04 -0.17 0.06 -0.04 3.06 2.88 1nhsA1 PHE 39 HD2 -0.26 -0.04 -0.11 -0.04 7.28 6.83 1nhsA1 PHE 39 HE2 -0.18 0.05 -0.15 -0.04 7.38 7.06 1nhsA1 PHE 39 HZ -0.15 0.03 -0.13 -0.04 7.32 7.03 1nhsA1 LEU 40 H -0.69 0.85 0.21 -0.55 8.37 8.20 1nhsA1 LEU 40 HA -0.02 0.01 0.68 -0.75 4.35 4.27 1nhsA1 LEU 40 HB2 0.08 0.01 -0.10 -0.04 1.64 1.59 1nhsA1 LEU 40 HB3 -0.22 0.06 0.01 -0.04 1.64 1.45 1nhsA1 LEU 40 HG 0.01 -0.03 -0.10 -0.04 1.64 1.47 1nhsA1 LEU 40 HD13 0.20 -0.02 -0.03 -0.04 0.93 1.04 1nhsA1 LEU 40 HD23 0.01 0.01 -0.00 -0.04 0.89 0.87 1nhsA1 CYS 41 H 0.02 0.15 0.06 -0.55 8.50 8.19 1nhsA1 CYS 41 HA 0.04 0.07 0.17 -0.75 4.58 4.11 1nhsA1 CYS 41 HB2 0.14 0.01 0.17 -0.04 2.97 3.25 1nhsA1 CYS 41 HB3 0.15 0.06 0.16 -0.04 2.97 3.29 1nhsA1 GLY 43 HA2 -0.00 -0.07 0.27 -0.51 4.01 3.70 1nhsA1 GLY 43 HA3 -0.06 0.05 0.23 -0.51 4.01 3.73 1nhsA1 MET 44 H 0.03 0.57 0.48 -0.55 8.47 9.01 1nhsA1 MET 44 HA 0.20 0.02 0.28 -0.75 4.52 4.27 1nhsA1 MET 44 HB2 0.16 0.12 0.16 -0.04 2.15 2.55 1nhsA1 MET 44 HB3 0.12 -0.03 0.17 -0.04 2.03 2.24 1nhsA1 MET 44 HG2 0.18 0.04 -0.08 -0.04 2.63 2.72 1nhsA1 MET 44 HG3 0.29 -0.03 0.03 -0.04 2.56 2.80 1nhsA1 MET 44 HE3 0.28 -0.04 -0.06 -0.04 2.10 2.24 1nhsA1 GLN 45 H 0.04 0.11 -0.08 -0.55 8.47 7.99 1nhsA1 GLN 45 HA -0.01 0.11 0.32 -0.75 4.36 4.02 1nhsA1 GLN 45 HB2 -0.02 -0.04 0.09 -0.04 2.15 2.14 1nhsA1 GLN 45 HB3 -0.03 -0.02 0.04 -0.04 2.02 1.96 1nhsA1 GLN 45 HG2 -0.08 0.03 -0.13 -0.04 2.40 2.18 1nhsA1 GLN 45 HG3 -0.08 0.08 0.04 -0.04 2.39 2.40 1nhsA1 GLN 45 HE21 -0.18 0.03 0.07 -0.04 6.97 6.85 1nhsA1 GLN 45 HE22 -0.14 0.14 0.12 -0.04 7.69 7.77 1nhsA1 LEU 46 H 0.02 0.10 -0.22 -0.55 8.37 7.72 1nhsA1 LEU 46 HA -0.02 0.08 0.39 -0.75 4.35 4.05 1nhsA1 LEU 46 HB2 0.03 0.14 0.08 -0.04 1.64 1.84 1nhsA1 LEU 46 HB3 0.02 -0.02 -0.06 -0.04 1.64 1.55 1nhsA1 LEU 46 HG -0.01 -0.08 0.02 -0.04 1.64 1.53 1nhsA1 LEU 46 HD13 0.00 0.01 -0.01 -0.04 0.93 0.89 1nhsA1 LEU 46 HD23 -0.02 0.02 -0.02 -0.04 0.89 0.83 1nhsA1 TYR 47 H 0.16 0.39 -0.24 -0.55 8.29 8.05 1nhsA1 TYR 47 HA -0.00 0.18 0.54 -0.75 4.56 4.52 1nhsA1 TYR 47 HB2 0.03 -0.07 -0.03 -0.04 3.06 2.95 1nhsA1 TYR 47 HB3 0.04 0.11 0.14 -0.04 2.98 3.23 1nhsA1 TYR 47 HD2 0.05 0.05 -0.16 -0.04 7.15 7.04 1nhsA1 TYR 47 HE2 0.02 0.09 -0.21 -0.04 6.85 6.71 1nhsA1 LEU 48 H -0.00 0.57 0.06 -0.55 8.37 8.45 1nhsA1 LEU 48 HA -0.42 0.03 0.36 -0.75 4.35 3.56 1nhsA1 LEU 48 HB2 -0.12 0.00 0.10 -0.04 1.64 1.59 1nhsA1 LEU 48 HB3 -0.26 0.04 -0.03 -0.04 1.64 1.35 1nhsA1 LEU 48 HG 0.07 0.12 0.03 -0.04 1.64 1.81 1nhsA1 LEU 48 HD13 -0.02 -0.03 -0.10 -0.04 0.93 0.74 1nhsA1 LEU 48 HD23 -0.09 0.00 -0.06 -0.04 0.89 0.71 1nhsA1 GLU 49 H -0.10 0.40 -0.30 -0.55 8.60 8.04 1nhsA1 GLU 49 HA -0.13 0.19 0.63 -0.75 4.29 4.23 1nhsA1 GLU 49 HB2 -0.08 0.00 0.11 -0.04 2.09 2.08 1nhsA1 GLU 49 HB3 -0.08 -0.03 0.09 -0.04 1.99 1.93 1nhsA1 GLU 49 HG2 -0.12 0.10 0.01 -0.04 2.34 2.29 1nhsA1 GLU 49 HG3 -0.13 -0.05 -0.03 -0.04 2.34 2.10 1nhsA1 GLY 50 H -0.13 0.45 -0.40 -0.55 8.43 7.80 1nhsA1 GLY 50 HA2 -0.08 0.07 0.22 -0.51 4.01 3.71 1nhsA1 GLY 50 HA3 -0.06 0.10 0.42 -0.51 4.01 3.96 1nhsA1 LYS 51 H -0.03 0.24 -0.20 -0.55 8.42 7.88 1nhsA1 LYS 51 HA -0.01 0.05 0.39 -0.75 4.32 4.00 1nhsA1 LYS 51 HB2 -0.02 0.06 0.13 -0.04 1.87 2.00 1nhsA1 LYS 51 HB3 0.01 -0.11 -0.06 -0.04 1.79 1.59 1nhsA1 LYS 51 HG2 -0.01 0.06 0.01 -0.04 1.46 1.47 1nhsA1 LYS 51 HG3 -0.02 -0.05 -0.01 -0.04 1.46 1.35 1nhsA1 LYS 51 HD2 -0.00 -0.07 -0.05 -0.04 1.69 1.52 1nhsA1 LYS 51 HD3 0.00 0.02 -0.03 -0.04 1.68 1.63 1nhsA1 LYS 51 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.90 1nhsA1 LYS 51 HE3 -0.00 0.04 0.01 -0.04 2.99 2.99 1nhsA1 VAL 52 H 0.05 0.36 -0.18 -0.55 8.24 7.92 1nhsA1 VAL 52 HA 0.05 0.09 0.69 -0.75 4.13 4.21 1nhsA1 VAL 52 HB 0.14 -0.03 -0.16 -0.04 2.12 2.03 1nhsA1 VAL 52 HG13 0.07 -0.03 -0.15 -0.04 0.97 0.81 1nhsA1 VAL 52 HG23 0.04 0.00 -0.19 -0.04 0.95 0.75 1nhsA1 LYS 53 H 0.07 0.10 0.06 -0.55 8.42 8.09 1nhsA1 LYS 53 HA 0.09 0.26 0.61 -0.75 4.32 4.53 1nhsA1 LYS 53 HB2 0.05 -0.05 0.09 -0.04 1.87 1.91 1nhsA1 LYS 53 HB3 0.06 -0.04 -0.05 -0.04 1.79 1.72 1nhsA1 LYS 53 HG2 0.02 -0.03 -0.00 -0.04 1.46 1.41 1nhsA1 LYS 53 HG3 0.03 0.05 0.01 -0.04 1.46 1.51 1nhsA1 LYS 53 HD2 0.02 0.09 -0.35 -0.04 1.69 1.41 1nhsA1 LYS 53 HD3 0.02 -0.06 -0.05 -0.04 1.68 1.55 1nhsA1 LYS 53 HE2 0.01 0.04 -0.01 -0.04 2.99 2.98 1nhsA1 LYS 53 HE3 0.01 -0.09 -0.01 -0.04 2.99 2.86 1nhsA1 ASP 54 H 0.08 0.08 -0.03 -0.55 8.40 7.98 1nhsA1 ASP 54 HA 0.07 0.24 0.86 -0.75 4.63 5.04 1nhsA1 ASP 54 HB2 0.04 0.09 -0.02 -0.04 2.71 2.79 1nhsA1 ASP 54 HB3 0.04 -0.01 0.13 -0.04 2.70 2.82 1nhsA1 VAL 55 H -0.08 0.28 0.11 -0.55 8.24 8.01 1nhsA1 VAL 55 HA -0.45 0.10 0.20 -0.75 4.13 3.22 1nhsA1 VAL 55 HB -0.88 0.13 0.06 -0.04 2.12 1.40 1nhsA1 VAL 55 HG13 -0.19 0.00 -0.01 -0.04 0.97 0.73 1nhsA1 VAL 55 HG23 -0.53 -0.00 -0.02 -0.04 0.95 0.36 1nhsA1 ASN 56 H -0.03 0.09 -0.31 -0.55 8.53 7.74 1nhsA1 ASN 56 HA 0.09 0.07 0.21 -0.75 4.76 4.38 1nhsA1 ASN 56 HB2 0.07 0.03 -0.05 -0.04 2.88 2.89 1nhsA1 ASN 56 HB3 0.21 0.02 0.05 -0.04 2.79 3.03 1nhsA1 ASN 56 HD21 0.01 0.03 -0.01 -0.04 7.03 7.01 1nhsA1 ASN 56 HD22 0.03 0.04 -0.02 -0.04 7.74 7.75 1nhsA1 SER 57 H 0.03 0.44 -0.41 -0.55 8.46 7.97 1nhsA1 SER 57 HA 0.07 0.16 0.74 -0.75 4.49 4.70 1nhsA1 SER 57 HB2 0.03 0.01 0.13 -0.04 3.95 4.08 1nhsA1 SER 57 HB3 0.04 -0.05 0.02 -0.04 3.93 3.90 1nhsA1 VAL 58 H 0.04 0.41 -0.33 -0.55 8.24 7.82 1nhsA1 VAL 58 HA -0.05 0.10 0.46 -0.75 4.13 3.90 1nhsA1 VAL 58 HB -0.14 0.04 0.21 -0.04 2.12 2.20 1nhsA1 VAL 58 HG13 -0.30 -0.04 -0.03 -0.04 0.97 0.56 1nhsA1 VAL 58 HG23 -0.03 0.01 -0.09 -0.04 0.95 0.81 1nhsA1 ARG 59 H 0.00 0.73 0.21 -0.55 8.46 8.85 1nhsA1 ARG 59 HA -0.13 0.01 0.83 -0.75 4.34 4.29 1nhsA1 ARG 59 HB2 -0.09 0.11 0.12 -0.04 1.90 2.00 1nhsA1 ARG 59 HB3 0.34 -0.06 -0.31 -0.04 1.80 1.73 1nhsA1 ARG 59 HG2 0.12 0.13 -0.25 -0.04 1.67 1.64 1nhsA1 ARG 59 HG3 -0.00 0.01 -0.30 -0.04 1.67 1.34 1nhsA1 ARG 59 HD2 -0.11 -0.10 -0.20 -0.04 3.22 2.77 1nhsA1 ARG 59 HD3 -0.17 0.18 0.06 -0.04 3.22 3.24 1nhsA1 TYR 60 H -0.66 0.33 0.27 -0.55 8.29 7.67 1nhsA1 TYR 60 HA -0.06 0.25 0.95 -0.75 4.56 4.94 1nhsA1 TYR 60 HB2 -0.16 0.01 0.13 -0.04 3.06 3.00 1nhsA1 TYR 60 HB3 -0.08 0.02 -0.06 -0.04 2.98 2.82 1nhsA1 TYR 60 HD2 -0.56 0.02 -0.20 -0.04 7.15 6.36 1nhsA1 TYR 60 HE2 -0.42 -0.04 -0.17 -0.04 6.85 6.18 1nhsA1 MET 61 H -0.30 0.32 0.19 -0.55 8.47 8.13 1nhsA1 MET 61 HA -0.02 0.13 0.48 -0.75 4.52 4.36 1nhsA1 MET 61 HB2 -0.20 0.12 -0.23 -0.04 2.15 1.80 1nhsA1 MET 61 HB3 -0.05 -0.08 -0.13 -0.04 2.03 1.72 1nhsA1 MET 61 HG2 0.38 0.03 -0.06 -0.04 2.63 2.94 1nhsA1 MET 61 HG3 0.30 -0.01 -0.13 -0.04 2.56 2.68 1nhsA1 MET 61 HE3 0.20 0.07 0.05 -0.04 2.10 2.37 1nhsA1 THR 62 H 0.01 0.25 0.15 -0.55 8.28 8.14 1nhsA1 THR 62 HA -0.18 0.23 0.70 -0.75 4.39 4.39 1nhsA1 THR 62 HB -0.11 -0.06 0.11 -0.04 4.32 4.22 1nhsA1 THR 62 HG23 -0.11 0.05 -0.11 -0.04 1.22 1.01 1nhsA1 GLY 63 H -0.13 0.18 0.12 -0.55 8.43 8.05 1nhsA1 GLY 63 HA2 0.08 0.11 0.37 -0.51 4.01 4.06 1nhsA1 GLY 63 HA3 -0.07 0.10 0.32 -0.51 4.01 3.85 1nhsA1 GLU 64 H -0.06 0.06 -0.10 -0.55 8.60 7.96 1nhsA1 GLU 64 HA -0.03 0.12 0.32 -0.75 4.29 3.95 1nhsA1 GLU 64 HB2 -0.05 0.01 0.11 -0.04 2.09 2.12 1nhsA1 GLU 64 HB3 -0.04 -0.08 0.08 -0.04 1.99 1.92 1nhsA1 GLU 64 HG2 -0.02 0.04 -0.18 -0.04 2.34 2.14 1nhsA1 GLU 64 HG3 -0.03 0.04 0.01 -0.04 2.34 2.33 1nhsA1 LYS 65 H -0.00 0.01 -0.19 -0.55 8.42 7.68 1nhsA1 LYS 65 HA 0.01 0.09 0.44 -0.75 4.32 4.10 1nhsA1 LYS 65 HB2 0.01 -0.03 0.09 -0.04 1.87 1.90 1nhsA1 LYS 65 HB3 0.04 0.00 0.13 -0.04 1.79 1.91 1nhsA1 LYS 65 HG2 0.05 -0.01 -0.01 -0.04 1.46 1.45 1nhsA1 LYS 65 HG3 0.04 0.07 -0.18 -0.04 1.46 1.34 1nhsA1 LYS 65 HD2 0.02 0.05 -0.01 -0.04 1.69 1.71 1nhsA1 LYS 65 HD3 0.01 0.00 0.04 -0.04 1.68 1.70 1nhsA1 LYS 65 HE2 0.01 -0.06 -0.00 -0.04 2.99 2.89 1nhsA1 LYS 65 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 1nhsA1 MET 66 H 0.08 0.31 -0.18 -0.55 8.47 8.14 1nhsA1 MET 66 HA 0.03 0.09 0.37 -0.75 4.52 4.25 1nhsA1 MET 66 HB2 0.22 0.02 0.12 -0.04 2.15 2.48 1nhsA1 MET 66 HB3 0.11 0.02 -0.10 -0.04 2.03 2.02 1nhsA1 MET 66 HG2 0.16 -0.06 -0.02 -0.04 2.63 2.67 1nhsA1 MET 66 HG3 0.02 -0.05 -0.07 -0.04 2.56 2.41 1nhsA1 MET 66 HE3 -0.13 -0.01 -0.08 -0.04 2.10 1.84 1nhsA1 GLU 67 H 0.02 0.47 -0.10 -0.55 8.60 8.45 1nhsA1 GLU 67 HA -0.01 0.34 0.58 -0.75 4.29 4.44 1nhsA1 GLU 67 HB2 -0.02 0.06 0.18 -0.04 2.09 2.26 1nhsA1 GLU 67 HB3 -0.04 -0.03 0.09 -0.04 1.99 1.97 1nhsA1 GLU 67 HG2 -0.03 0.13 0.08 -0.04 2.34 2.48 1nhsA1 GLU 67 HG3 -0.03 0.09 -0.02 -0.04 2.34 2.35 1nhsA1 SER 68 H -0.00 0.42 -0.12 -0.55 8.46 8.22 1nhsA1 SER 68 HA -0.01 0.00 0.44 -0.75 4.49 4.17 1nhsA1 SER 68 HB2 -0.00 0.16 0.11 -0.04 3.95 4.17 1nhsA1 SER 68 HB3 -0.00 -0.06 0.10 -0.04 3.93 3.93 1nhsA1 ARG 69 H -0.00 0.24 -0.54 -0.55 8.46 7.61 1nhsA1 ARG 69 HA -0.01 0.11 0.64 -0.75 4.34 4.33 1nhsA1 ARG 69 HB2 -0.02 0.06 0.12 -0.04 1.90 2.02 1nhsA1 ARG 69 HB3 -0.02 -0.01 0.16 -0.04 1.80 1.89 1nhsA1 ARG 69 HG2 -0.00 -0.02 -0.12 -0.04 1.67 1.48 1nhsA1 ARG 69 HG3 0.00 0.18 0.04 -0.04 1.67 1.84 1nhsA1 ARG 69 HD2 -0.02 0.04 0.01 -0.04 3.22 3.21 1nhsA1 ARG 69 HD3 -0.00 -0.04 -0.03 -0.04 3.22 3.11 1nhsA1 GLY 70 H -0.01 0.48 -0.40 -0.55 8.43 7.95 1nhsA1 GLY 70 HA2 -0.01 -0.03 0.29 -0.51 4.01 3.76 1nhsA1 GLY 70 HA3 -0.01 0.13 0.56 -0.51 4.01 4.18 1nhsA1 VAL 71 H -0.01 0.39 -0.04 -0.55 8.24 8.02 1nhsA1 VAL 71 HA -0.00 0.20 0.74 -0.75 4.13 4.32 1nhsA1 VAL 71 HB 0.01 -0.13 -0.19 -0.04 2.12 1.77 1nhsA1 VAL 71 HG13 0.01 -0.03 -0.28 -0.04 0.97 0.64 1nhsA1 VAL 71 HG23 -0.09 0.02 -0.15 -0.04 0.95 0.70 1nhsA1 ASN 72 H 0.02 0.74 0.35 -0.55 8.53 9.09 1nhsA1 ASN 72 HA -0.17 0.11 0.82 -0.75 4.76 4.76 1nhsA1 ASN 72 HB2 0.08 0.02 0.29 -0.04 2.88 3.23 1nhsA1 ASN 72 HB3 -0.46 -0.06 -0.05 -0.04 2.79 2.18 1nhsA1 ASN 72 HD21 0.00 0.00 -0.02 -0.04 7.03 6.98 1nhsA1 ASN 72 HD22 -0.18 -0.04 -0.00 -0.04 7.74 7.47 1nhsA1 VAL 73 H -0.26 0.22 0.11 -0.55 8.24 7.76 1nhsA1 VAL 73 HA 0.01 0.20 0.83 -0.75 4.13 4.42 1nhsA1 VAL 73 HB -0.10 -0.03 0.09 -0.04 2.12 2.04 1nhsA1 VAL 73 HG13 -0.12 -0.05 -0.16 -0.04 0.97 0.60 1nhsA1 VAL 73 HG23 0.23 0.05 -0.19 -0.04 0.95 1.00 1nhsA1 PHE 74 H -0.08 0.80 0.26 -0.55 8.34 8.76 1nhsA1 PHE 74 HA -0.12 0.19 0.94 -0.75 4.62 4.88 1nhsA1 PHE 74 HB2 -0.56 -0.06 0.15 -0.04 3.15 2.64 1nhsA1 PHE 74 HB3 -0.10 0.01 0.01 -0.04 3.06 2.94 1nhsA1 PHE 74 HD2 -0.43 0.01 -0.14 -0.04 7.28 6.68 1nhsA1 PHE 74 HE2 -0.08 0.02 -0.09 -0.04 7.38 7.18 1nhsA1 PHE 74 HZ -0.02 0.04 -0.09 -0.04 7.32 7.21 1nhsA1 SER 75 H -0.08 0.13 0.01 -0.55 8.46 7.98 1nhsA1 SER 75 HA -0.08 0.18 0.96 -0.75 4.49 4.80 1nhsA1 SER 75 HB2 -0.09 0.15 0.11 -0.04 3.95 4.07 1nhsA1 SER 75 HB3 -0.16 -0.13 -0.01 -0.04 3.93 3.59 1nhsA1 ASN 76 H -0.05 0.59 0.02 -0.55 8.53 8.55 1nhsA1 ASN 76 HA -0.03 0.23 0.19 -0.75 4.76 4.39 1nhsA1 ASN 76 HB2 -0.01 0.16 -0.06 -0.04 2.88 2.93 1nhsA1 ASN 76 HB3 -0.02 -0.15 0.21 -0.04 2.79 2.79 1nhsA1 ASN 76 HD21 -0.04 -0.01 -0.04 -0.04 7.03 6.90 1nhsA1 ASN 76 HD22 -0.03 0.04 -0.22 -0.04 7.74 7.48 1nhsA1 THR 77 H 0.03 0.47 -0.37 -0.55 8.28 7.86 1nhsA1 THR 77 HA 0.04 0.21 0.97 -0.75 4.39 4.85 1nhsA1 THR 77 HB 0.25 0.02 -0.10 -0.04 4.32 4.45 1nhsA1 THR 77 HG23 0.16 -0.01 -0.29 -0.04 1.22 1.04 1nhsA1 GLU 78 H -0.04 0.64 0.23 -0.55 8.60 8.88 1nhsA1 GLU 78 HA -0.10 0.04 0.85 -0.75 4.29 4.33 1nhsA1 GLU 78 HB2 -0.10 -0.05 -0.03 -0.04 2.09 1.87 1nhsA1 GLU 78 HB3 -0.11 0.04 0.07 -0.04 1.99 1.96 1nhsA1 GLU 78 HG2 -0.28 0.13 -0.52 -0.04 2.34 1.63 1nhsA1 GLU 78 HG3 -0.27 -0.07 -0.00 -0.04 2.34 1.96 1nhsA1 ILE 79 H -0.22 0.12 0.09 -0.55 8.25 7.69 1nhsA1 ILE 79 HA -0.20 0.22 0.86 -0.75 4.18 4.31 1nhsA1 ILE 79 HB -0.15 -0.07 0.12 -0.04 1.89 1.75 1nhsA1 ILE 79 HG12 -0.51 0.08 -0.12 -0.04 1.49 0.90 1nhsA1 ILE 79 HG13 -0.36 -0.09 -0.15 -0.04 1.21 0.58 1nhsA1 ILE 79 HG23 0.06 0.02 -0.13 -0.04 0.93 0.84 1nhsA1 ILE 79 HD13 -0.29 0.00 -0.13 -0.04 0.88 0.43 1nhsA1 THR 80 H -0.10 0.62 0.26 -0.55 8.28 8.51 1nhsA1 THR 80 HA -0.20 0.06 0.62 -0.75 4.39 4.12 1nhsA1 THR 80 HB -0.05 0.10 -0.06 -0.04 4.32 4.26 1nhsA1 THR 80 HG23 0.00 -0.00 -0.16 -0.04 1.22 1.02 1nhsA1 ALA 81 H 0.09 0.30 0.23 -0.55 8.40 8.48 1nhsA1 ALA 81 HA 0.38 0.21 0.56 -0.75 4.34 4.73 1nhsA1 ALA 81 HB3 0.10 0.03 -0.08 -0.04 1.41 1.42 1nhsA1 ILE 82 H 0.10 0.31 0.16 -0.55 8.25 8.27 1nhsA1 ILE 82 HA 0.12 0.18 0.97 -0.75 4.18 4.70 1nhsA1 ILE 82 HB -0.03 0.00 0.06 -0.04 1.89 1.88 1nhsA1 ILE 82 HG12 0.11 0.04 -0.14 -0.04 1.49 1.46 1nhsA1 ILE 82 HG13 0.22 -0.11 -0.36 -0.04 1.21 0.91 1nhsA1 ILE 82 HG23 0.07 0.01 -0.21 -0.04 0.93 0.76 1nhsA1 ILE 82 HD13 -0.09 0.00 -0.11 -0.04 0.88 0.64 1nhsA1 GLN 83 H 0.09 0.87 0.19 -0.55 8.47 9.08 1nhsA1 GLN 83 HA 0.02 0.20 0.86 -0.75 4.36 4.69 1nhsA1 GLN 83 HB2 0.02 0.03 0.13 -0.04 2.15 2.29 1nhsA1 GLN 83 HB3 0.01 -0.10 0.06 -0.04 2.02 1.96 1nhsA1 GLN 83 HG2 0.01 -0.00 -0.09 -0.04 2.40 2.28 1nhsA1 GLN 83 HG3 0.02 0.06 -0.08 -0.04 2.39 2.35 1nhsA1 GLN 83 HE21 0.05 -0.08 -0.36 -0.04 6.97 6.54 1nhsA1 GLN 83 HE22 0.04 0.11 -0.34 -0.04 7.69 7.46 1nhsA1 PRO 84 HA 0.01 0.10 0.19 -0.51 4.44 4.23 1nhsA1 PRO 84 HB2 -0.04 0.03 0.05 -0.04 2.28 2.28 1nhsA1 PRO 84 HB3 -0.05 0.06 0.02 -0.04 2.02 2.02 1nhsA1 PRO 84 HG2 -0.04 0.21 0.08 -0.04 2.03 2.23 1nhsA1 PRO 84 HG3 -0.03 -0.02 -0.08 -0.04 2.03 1.87 1nhsA1 PRO 84 HD2 -0.01 0.06 0.18 -0.04 3.68 3.86 1nhsA1 PRO 84 HD3 -0.00 0.40 0.05 -0.04 3.65 4.06 1nhsA1 LYS 85 H 0.00 0.08 -0.08 -0.55 8.42 7.87 1nhsA1 LYS 85 HA 0.06 0.14 0.44 -0.75 4.32 4.20 1nhsA1 LYS 85 HB2 0.01 -0.07 0.12 -0.04 1.87 1.89 1nhsA1 LYS 85 HB3 0.03 0.03 0.04 -0.04 1.79 1.85 1nhsA1 LYS 85 HG2 0.01 0.05 0.06 -0.04 1.46 1.55 1nhsA1 LYS 85 HG3 0.00 -0.04 0.07 -0.04 1.46 1.45 1nhsA1 LYS 85 HD2 0.00 -0.02 0.04 -0.04 1.69 1.67 1nhsA1 LYS 85 HD3 0.00 0.00 0.03 -0.04 1.68 1.67 1nhsA1 LYS 85 HE2 -0.00 0.01 0.03 -0.04 2.99 2.99 1nhsA1 LYS 85 HE3 -0.01 0.02 0.04 -0.04 2.99 3.00 1nhsA1 GLU 86 H 0.02 0.04 -0.17 -0.55 8.60 7.95 1nhsA1 GLU 86 HA 0.03 0.18 0.42 -0.75 4.29 4.16 1nhsA1 GLU 86 HB2 -0.02 0.02 0.08 -0.04 2.09 2.13 1nhsA1 GLU 86 HB3 -0.00 -0.02 0.03 -0.04 1.99 1.96 1nhsA1 GLU 86 HG2 -0.00 0.05 -0.04 -0.04 2.34 2.31 1nhsA1 GLU 86 HG3 -0.00 -0.01 -0.04 -0.04 2.34 2.24 1nhsA1 HIS 87 H 0.00 0.17 -0.59 -0.55 8.41 7.45 1nhsA1 HIS 87 HA -0.51 0.03 0.24 -0.75 4.63 3.65 1nhsA1 HIS 87 HB2 -0.29 0.07 -0.06 -0.04 3.26 2.95 1nhsA1 HIS 87 HB3 -0.78 0.11 0.28 -0.04 3.20 2.77 1nhsA1 HIS 87 HD2 0.01 0.11 0.03 -0.04 6.97 7.08 1nhsA1 HIS 87 HE1 -0.01 -0.11 0.06 -0.04 7.75 7.65 1nhsA1 GLN 88 H -0.08 0.36 0.07 -0.55 8.47 8.27 1nhsA1 GLN 88 HA -0.07 0.32 1.14 -0.75 4.36 5.00 1nhsA1 GLN 88 HB2 0.00 -0.14 -0.12 -0.04 2.15 1.85 1nhsA1 GLN 88 HB3 0.01 -0.00 -0.06 -0.04 2.02 1.92 1nhsA1 GLN 88 HG2 -0.04 0.04 -0.20 -0.04 2.40 2.15 1nhsA1 GLN 88 HG3 -0.06 0.16 -0.57 -0.04 2.39 1.87 1nhsA1 GLN 88 HE21 -0.01 -0.06 -0.08 -0.04 6.97 6.78 1nhsA1 GLN 88 HE22 -0.02 0.05 -0.11 -0.04 7.69 7.57 1nhsA1 VAL 89 H 0.10 0.68 0.37 -0.55 8.24 8.83 1nhsA1 VAL 89 HA 0.10 0.15 1.01 -0.75 4.13 4.64 1nhsA1 VAL 89 HB -0.01 0.02 0.05 -0.04 2.12 2.13 1nhsA1 VAL 89 HG13 0.16 -0.01 -0.18 -0.04 0.97 0.89 1nhsA1 VAL 89 HG23 -0.01 -0.00 -0.11 -0.04 0.95 0.79 1nhsA1 THR 90 H 0.03 0.41 0.27 -0.55 8.28 8.44 1nhsA1 THR 90 HA -0.02 0.31 1.19 -0.75 4.39 5.11 1nhsA1 THR 90 HB 0.00 0.03 0.02 -0.04 4.32 4.33 1nhsA1 THR 90 HG23 0.03 -0.02 -0.05 -0.04 1.22 1.14 1nhsA1 VAL 91 H -0.06 0.74 0.39 -0.55 8.24 8.76 1nhsA1 VAL 91 HA -0.13 0.23 1.12 -0.75 4.13 4.59 1nhsA1 VAL 91 HB -0.18 0.01 -0.13 -0.04 2.12 1.78 1nhsA1 VAL 91 HG13 -0.30 0.02 -0.29 -0.04 0.97 0.36 1nhsA1 VAL 91 HG23 -0.05 0.00 -0.22 -0.04 0.95 0.64 1nhsA1 LYS 92 H -0.07 0.64 0.27 -0.55 8.42 8.71 1nhsA1 LYS 92 HA -0.02 0.29 0.95 -0.75 4.32 4.79 1nhsA1 LYS 92 HB2 -0.04 -0.01 -0.15 -0.04 1.87 1.63 1nhsA1 LYS 92 HB3 -0.05 -0.10 0.05 -0.04 1.79 1.64 1nhsA1 LYS 92 HG2 -0.03 0.01 -0.46 -0.04 1.46 0.94 1nhsA1 LYS 92 HG3 -0.02 0.13 -0.24 -0.04 1.46 1.29 1nhsA1 LYS 92 HD2 -0.03 -0.02 -0.10 -0.04 1.69 1.50 1nhsA1 LYS 92 HD3 -0.04 -0.07 -0.12 -0.04 1.68 1.40 1nhsA1 LYS 92 HE2 -0.02 -0.00 -0.08 -0.04 2.99 2.84 1nhsA1 LYS 92 HE3 -0.02 0.11 -0.04 -0.04 2.99 2.99 1nhsA1 ASP 93 H -0.00 0.86 0.16 -0.55 8.40 8.87 1nhsA1 ASP 93 HA 0.02 0.15 0.79 -0.75 4.63 4.84 1nhsA1 ASP 93 HB2 0.03 0.12 0.12 -0.04 2.71 2.93 1nhsA1 ASP 93 HB3 0.01 -0.13 0.22 -0.04 2.70 2.76 1nhsA1 LEU 94 H -0.00 0.78 0.39 -0.55 8.37 8.99 1nhsA1 LEU 94 HA -0.02 0.08 0.33 -0.75 4.35 3.99 1nhsA1 LEU 94 HB2 -0.02 0.24 0.17 -0.04 1.64 1.99 1nhsA1 LEU 94 HB3 -0.03 -0.03 0.04 -0.04 1.64 1.58 1nhsA1 LEU 94 HG -0.04 -0.01 -0.00 -0.04 1.64 1.54 1nhsA1 LEU 94 HD13 -0.05 0.03 -0.14 -0.04 0.93 0.73 1nhsA1 LEU 94 HD23 -0.05 -0.03 -0.08 -0.04 0.89 0.69 1nhsA1 VAL 95 H -0.00 0.09 -0.08 -0.55 8.24 7.70 1nhsA1 VAL 95 HA -0.02 0.22 0.84 -0.75 4.13 4.42 1nhsA1 VAL 95 HB -0.01 0.03 0.07 -0.04 2.12 2.16 1nhsA1 VAL 95 HG13 -0.02 0.00 0.01 -0.04 0.97 0.92 1nhsA1 VAL 95 HG23 -0.00 0.00 -0.05 -0.04 0.95 0.86 1nhsA1 SER 96 H 0.00 0.01 -0.09 -0.55 8.46 7.83 1nhsA1 SER 96 HA -0.00 0.25 0.91 -0.75 4.49 4.90 1nhsA1 SER 96 HB2 0.00 0.04 0.11 -0.04 3.95 4.06 1nhsA1 SER 96 HB3 0.00 0.02 0.03 -0.04 3.93 3.94 1nhsA1 GLY 97 H -0.01 0.46 -0.06 -0.55 8.43 8.27 1nhsA1 GLY 97 HA2 -0.01 0.02 0.27 -0.51 4.01 3.77 1nhsA1 GLY 97 HA3 -0.01 0.10 0.55 -0.51 4.01 4.14 1nhsA1 GLU 98 H 0.00 -0.06 -0.44 -0.55 8.60 7.55 1nhsA1 GLU 98 HA -0.00 0.06 0.38 -0.75 4.29 3.97 1nhsA1 GLU 98 HB2 0.01 -0.12 0.10 -0.04 2.09 2.03 1nhsA1 GLU 98 HB3 0.01 0.12 -0.02 -0.04 1.99 2.06 1nhsA1 GLU 98 HG2 0.00 0.04 0.00 -0.04 2.34 2.35 1nhsA1 GLU 98 HG3 0.00 0.04 -0.06 -0.04 2.34 2.28 1nhsA1 GLU 99 H -0.00 0.12 0.27 -0.55 8.60 8.44 1nhsA1 GLU 99 HA -0.02 0.30 1.10 -0.75 4.29 4.93 1nhsA1 GLU 99 HB2 -0.01 -0.04 0.13 -0.04 2.09 2.13 1nhsA1 GLU 99 HB3 -0.01 -0.01 0.09 -0.04 1.99 2.02 1nhsA1 GLU 99 HG2 -0.02 0.01 -0.01 -0.04 2.34 2.27 1nhsA1 GLU 99 HG3 -0.01 0.11 -0.03 -0.04 2.34 2.36 1nhsA1 ARG 100 H -0.02 0.56 0.41 -0.55 8.46 8.86 1nhsA1 ARG 100 HA -0.00 0.06 0.39 -0.75 4.34 4.03 1nhsA1 ARG 100 HB2 -0.00 0.02 0.14 -0.04 1.90 2.02 1nhsA1 ARG 100 HB3 -0.00 0.12 -0.17 -0.04 1.80 1.71 1nhsA1 ARG 100 HG2 -0.02 -0.05 -0.16 -0.04 1.67 1.39 1nhsA1 ARG 100 HG3 -0.02 0.04 -0.33 -0.04 1.67 1.31 1nhsA1 ARG 100 HD2 0.00 0.04 -0.08 -0.04 3.22 3.14 1nhsA1 ARG 100 HD3 0.00 -0.02 -0.15 -0.04 3.22 3.00 1nhsA1 VAL 101 H -0.00 0.21 0.20 -0.55 8.24 8.10 1nhsA1 VAL 101 HA -0.01 0.27 1.08 -0.75 4.13 4.72 1nhsA1 VAL 101 HB 0.00 -0.03 0.11 -0.04 2.12 2.16 1nhsA1 VAL 101 HG13 0.00 0.01 -0.18 -0.04 0.97 0.76 1nhsA1 VAL 101 HG23 0.00 -0.02 -0.13 -0.04 0.95 0.77 1nhsA1 GLU 102 H 0.01 0.67 0.36 -0.55 8.60 9.09 1nhsA1 GLU 102 HA 0.03 0.11 0.81 -0.75 4.29 4.48 1nhsA1 GLU 102 HB2 -0.02 -0.07 -0.17 -0.04 2.09 1.79 1nhsA1 GLU 102 HB3 0.02 -0.04 0.02 -0.04 1.99 1.95 1nhsA1 GLU 102 HG2 0.11 -0.05 -0.08 -0.04 2.34 2.28 1nhsA1 GLU 102 HG3 0.09 0.19 0.04 -0.04 2.34 2.62 1nhsA1 ASN 103 H 0.04 0.11 0.17 -0.55 8.53 8.31 1nhsA1 ASN 103 HA -0.05 0.27 1.00 -0.75 4.76 5.22 1nhsA1 ASN 103 HB2 0.01 -0.09 0.05 -0.04 2.88 2.82 1nhsA1 ASN 103 HB3 -0.05 0.14 0.13 -0.04 2.79 2.97 1nhsA1 ASN 103 HD21 -0.01 -0.02 -0.05 -0.04 7.03 6.91 1nhsA1 ASN 103 HD22 0.01 -0.03 0.02 -0.04 7.74 7.69 1nhsA1 TYR 104 H -0.28 0.72 0.34 -0.55 8.29 8.52 1nhsA1 TYR 104 HA 0.07 0.06 0.69 -0.75 4.56 4.64 1nhsA1 TYR 104 HB2 0.09 0.09 -0.03 -0.04 3.06 3.16 1nhsA1 TYR 104 HB3 0.08 -0.05 -0.30 -0.04 2.98 2.67 1nhsA1 TYR 104 HD2 0.08 -0.02 -0.70 -0.04 7.15 6.48 1nhsA1 TYR 104 HE2 -0.07 0.07 -0.36 -0.04 6.85 6.44 1nhsA1 ASP 105 H 0.21 0.52 0.37 -0.55 8.40 8.95 1nhsA1 ASP 105 HA 0.15 0.16 0.94 -0.75 4.63 5.13 1nhsA1 ASP 105 HB2 0.09 0.05 0.27 -0.04 2.71 3.09 1nhsA1 ASP 105 HB3 0.08 0.02 0.14 -0.04 2.70 2.90 1nhsA1 LYS 106 H 0.23 0.36 0.40 -0.55 8.42 8.85 1nhsA1 LYS 106 HA 0.26 0.32 0.93 -0.75 4.32 5.08 1nhsA1 LYS 106 HB2 0.05 -0.11 0.04 -0.04 1.87 1.81 1nhsA1 LYS 106 HB3 0.13 0.03 0.03 -0.04 1.79 1.94 1nhsA1 LYS 106 HG2 0.09 -0.14 -0.40 -0.04 1.46 0.97 1nhsA1 LYS 106 HG3 -0.00 -0.02 -0.10 -0.04 1.46 1.29 1nhsA1 LYS 106 HD2 0.27 0.06 0.07 -0.04 1.69 2.05 1nhsA1 LYS 106 HD3 0.24 0.13 0.16 -0.04 1.68 2.17 1nhsA1 LYS 106 HE2 0.11 -0.05 -0.05 -0.04 2.99 2.96 1nhsA1 LYS 106 HE3 0.06 -0.07 -0.08 -0.04 2.99 2.85 1nhsA1 LEU 107 H 0.04 0.79 0.40 -0.55 8.37 9.06 1nhsA1 LEU 107 HA -0.19 0.20 1.02 -0.75 4.35 4.62 1nhsA1 LEU 107 HB2 -1.51 0.01 -0.12 -0.04 1.64 -0.02 1nhsA1 LEU 107 HB3 -0.44 0.07 0.16 -0.04 1.64 1.38 1nhsA1 LEU 107 HG -0.13 -0.06 -0.29 -0.04 1.64 1.12 1nhsA1 LEU 107 HD13 -0.18 0.02 -0.12 -0.04 0.93 0.61 1nhsA1 LEU 107 HD23 -0.24 -0.01 -0.14 -0.04 0.89 0.46 1nhsA1 ILE 108 H 0.03 0.67 0.34 -0.55 8.25 8.74 1nhsA1 ILE 108 HA 0.16 0.19 0.94 -0.75 4.18 4.72 1nhsA1 ILE 108 HB 0.06 -0.05 0.14 -0.04 1.89 1.99 1nhsA1 ILE 108 HG12 -0.06 0.05 -0.16 -0.04 1.49 1.28 1nhsA1 ILE 108 HG13 0.00 -0.03 -0.43 -0.04 1.21 0.71 1nhsA1 ILE 108 HG23 0.08 -0.02 -0.20 -0.04 0.93 0.74 1nhsA1 ILE 108 HD13 -0.10 0.01 -0.16 -0.04 0.88 0.58 1nhsA1 ILE 109 H 0.10 0.77 0.35 -0.55 8.25 8.92 1nhsA1 ILE 109 HA 0.14 0.06 1.20 -0.75 4.18 4.83 1nhsA1 ILE 109 HB 0.17 -0.06 0.04 -0.04 1.89 2.00 1nhsA1 ILE 109 HG12 0.03 0.22 0.10 -0.04 1.49 1.80 1nhsA1 ILE 109 HG13 0.06 -0.12 0.15 -0.04 1.21 1.26 1nhsA1 ILE 109 HG23 0.08 0.00 -0.16 -0.04 0.93 0.81 1nhsA1 ILE 109 HD13 -0.04 -0.00 -0.06 -0.04 0.88 0.74 1nhsA1 SER 110 H 0.17 0.59 0.19 -0.55 8.46 8.86 1nhsA1 SER 110 HA 0.12 0.27 0.77 -0.75 4.49 4.90 1nhsA1 SER 110 HB2 0.15 0.12 -0.22 -0.04 3.95 3.95 1nhsA1 SER 110 HB3 0.19 0.09 0.21 -0.04 3.93 4.38 1nhsA1 PRO 111 HA 0.17 0.02 0.37 -0.51 4.44 4.50 1nhsA1 PRO 111 HB2 0.36 0.20 0.10 -0.04 2.28 2.90 1nhsA1 PRO 111 HB3 0.44 0.01 0.08 -0.04 2.02 2.51 1nhsA1 PRO 111 HG2 0.15 0.02 0.01 -0.04 2.03 2.17 1nhsA1 PRO 111 HG3 0.16 0.11 0.01 -0.04 2.03 2.27 1nhsA1 PRO 111 HD2 0.12 0.15 0.08 -0.04 3.68 3.98 1nhsA1 PRO 111 HD3 0.15 0.11 -0.19 -0.04 3.65 3.68 1nhsA1 GLY 112 H 0.13 0.06 -0.19 -0.55 8.43 7.88 1nhsA1 GLY 112 HA2 0.11 -0.18 0.29 -0.51 4.01 3.72 1nhsA1 GLY 112 HA3 0.12 0.06 0.45 -0.51 4.01 4.12 1nhsA1 ALA 113 H 0.10 0.23 0.28 -0.55 8.40 8.47 1nhsA1 ALA 113 HA 0.09 0.19 0.96 -0.75 4.34 4.83 1nhsA1 ALA 113 HB3 0.08 -0.01 -0.25 -0.04 1.41 1.19 1nhsA1 VAL 114 H 0.09 0.70 0.33 -0.55 8.24 8.81 1nhsA1 VAL 114 HA 0.09 0.11 0.76 -0.75 4.13 4.33 1nhsA1 VAL 114 HB 0.08 0.05 -0.02 -0.04 2.12 2.18 1nhsA1 VAL 114 HG13 0.06 0.01 -0.09 -0.04 0.97 0.90 1nhsA1 VAL 114 HG23 0.07 0.01 -0.06 -0.04 0.95 0.93 1nhsA1 PRO 115 HA 0.09 0.12 0.68 -0.51 4.44 4.83 1nhsA1 PRO 115 HB2 0.00 0.06 0.02 -0.04 2.28 2.33 1nhsA1 PRO 115 HB3 0.00 0.03 0.14 -0.04 2.02 2.16 1nhsA1 PRO 115 HG2 0.01 0.01 0.07 -0.04 2.03 2.09 1nhsA1 PRO 115 HG3 0.05 0.01 0.04 -0.04 2.03 2.09 1nhsA1 PRO 115 HD2 0.09 0.14 0.21 -0.04 3.68 4.08 1nhsA1 PRO 115 HD3 0.10 0.10 0.27 -0.04 3.65 4.08 1nhsA1 PHE 116 H 0.22 0.49 0.23 -0.55 8.34 8.73 1nhsA1 PHE 116 HA 0.02 0.07 0.48 -0.75 4.62 4.44 1nhsA1 PHE 116 HB2 0.02 -0.04 -0.34 -0.04 3.15 2.74 1nhsA1 PHE 116 HB3 0.01 -0.14 -0.14 -0.04 3.06 2.75 1nhsA1 PHE 116 HD2 0.01 -0.01 -0.40 -0.04 7.28 6.84 1nhsA1 PHE 116 HE2 0.01 0.01 -0.07 -0.04 7.38 7.29 1nhsA1 PHE 116 HZ 0.01 0.00 -0.03 -0.04 7.32 7.26 1nhsA1 GLU 117 H -0.09 0.15 0.12 -0.55 8.60 8.24 1nhsA1 GLU 117 HA 0.14 0.19 0.95 -0.75 4.29 4.82 1nhsA1 GLU 117 HB2 0.00 -0.02 0.00 -0.04 2.09 2.03 1nhsA1 GLU 117 HB3 0.06 0.09 -0.10 -0.04 1.99 2.00 1nhsA1 GLU 117 HG2 0.03 0.02 -0.02 -0.04 2.34 2.33 1nhsA1 GLU 117 HG3 0.03 0.01 -0.23 -0.04 2.34 2.11 1nhsA1 LEU 118 H 0.17 0.21 0.07 -0.55 8.37 8.27 1nhsA1 LEU 118 HA 0.18 0.13 0.70 -0.75 4.35 4.61 1nhsA1 LEU 118 HB2 0.20 -0.01 0.12 -0.04 1.64 1.91 1nhsA1 LEU 118 HB3 0.07 0.07 -0.10 -0.04 1.64 1.63 1nhsA1 LEU 118 HG 0.07 0.06 -0.06 -0.04 1.64 1.67 1nhsA1 LEU 118 HD13 0.16 0.00 -0.20 -0.04 0.93 0.85 1nhsA1 LEU 118 HD23 0.02 -0.00 -0.07 -0.04 0.89 0.80 1nhsA1 ASP 119 H 0.05 0.21 0.02 -0.55 8.40 8.13 1nhsA1 ASP 119 HA 0.06 0.10 0.63 -0.75 4.63 4.66 1nhsA1 ASP 119 HB2 -0.01 -0.01 0.06 -0.04 2.71 2.72 1nhsA1 ASP 119 HB3 0.01 0.00 0.22 -0.04 2.70 2.90 1nhsA1 ILE 120 H 0.10 0.38 0.10 -0.55 8.25 8.28 1nhsA1 ILE 120 HA 0.01 0.21 0.83 -0.75 4.18 4.48 1nhsA1 ILE 120 HB -0.08 0.30 0.03 -0.04 1.89 2.10 1nhsA1 ILE 120 HG12 0.02 -0.03 -0.30 -0.04 1.49 1.14 1nhsA1 ILE 120 HG13 -0.05 -0.01 -0.28 -0.04 1.21 0.83 1nhsA1 ILE 120 HG23 -0.02 -0.03 -0.30 -0.04 0.93 0.54 1nhsA1 ILE 120 HD13 -0.55 -0.01 -0.42 -0.04 0.88 -0.14 1nhsA1 PRO 121 HA 0.05 -0.03 0.53 -0.51 4.44 4.48 1nhsA1 PRO 121 HB2 0.02 0.03 0.14 -0.04 2.28 2.43 1nhsA1 PRO 121 HB3 0.03 0.02 0.13 -0.04 2.02 2.16 1nhsA1 PRO 121 HG2 0.00 0.07 0.11 -0.04 2.03 2.16 1nhsA1 PRO 121 HG3 0.02 0.02 0.09 -0.04 2.03 2.12 1nhsA1 PRO 121 HD2 -0.02 0.37 0.35 -0.04 3.68 4.34 1nhsA1 PRO 121 HD3 0.00 0.14 0.26 -0.04 3.65 4.01 1nhsA1 GLY 122 H 0.08 0.13 0.21 -0.55 8.43 8.31 1nhsA1 GLY 122 HA2 0.09 0.02 0.31 -0.51 4.01 3.92 1nhsA1 GLY 122 HA3 0.21 0.25 0.62 -0.51 4.01 4.58 1nhsA1 LYS 123 H 0.19 0.40 -0.23 -0.55 8.42 8.22 1nhsA1 LYS 123 HA 0.27 0.05 0.33 -0.75 4.32 4.22 1nhsA1 LYS 123 HB2 0.10 0.13 0.16 -0.04 1.87 2.22 1nhsA1 LYS 123 HB3 0.07 -0.07 -0.04 -0.04 1.79 1.70 1nhsA1 LYS 123 HG2 0.10 0.00 0.06 -0.04 1.46 1.59 1nhsA1 LYS 123 HG3 0.11 -0.07 0.26 -0.04 1.46 1.73 1nhsA1 LYS 123 HD2 0.05 0.00 -0.11 -0.04 1.69 1.59 1nhsA1 LYS 123 HD3 0.04 -0.04 -0.07 -0.04 1.68 1.57 1nhsA1 LYS 123 HE2 0.04 -0.04 -0.03 -0.04 2.99 2.92 1nhsA1 LYS 123 HE3 0.04 -0.00 -0.04 -0.04 2.99 2.95 1nhsA1 ASP 124 H 0.04 0.01 -0.27 -0.55 8.40 7.63 1nhsA1 ASP 124 HA -0.06 0.23 0.10 -0.75 4.63 4.15 1nhsA1 ASP 124 HB2 0.03 -0.12 0.01 -0.04 2.71 2.60 1nhsA1 ASP 124 HB3 0.03 -0.06 0.19 -0.04 2.70 2.82 1nhsA1 LEU 125 H -0.05 0.48 0.01 -0.55 8.37 8.26 1nhsA1 LEU 125 HA 0.01 0.12 0.54 -0.75 4.35 4.25 1nhsA1 LEU 125 HB2 -0.06 0.00 -0.15 -0.04 1.64 1.39 1nhsA1 LEU 125 HB3 -0.01 -0.07 -0.49 -0.04 1.64 1.03 1nhsA1 LEU 125 HG 0.03 0.03 -0.04 -0.04 1.64 1.63 1nhsA1 LEU 125 HD13 0.05 -0.01 -0.40 -0.04 0.93 0.53 1nhsA1 LEU 125 HD23 0.02 0.00 -0.24 -0.04 0.89 0.63 1nhsA1 ASP 126 H 0.01 0.60 0.36 -0.55 8.40 8.82 1nhsA1 ASP 126 HA 0.06 0.04 0.56 -0.75 4.63 4.54 1nhsA1 ASP 126 HB2 0.02 -0.02 0.12 -0.04 2.71 2.79 1nhsA1 ASP 126 HB3 0.06 -0.03 0.09 -0.04 2.70 2.79 1nhsA1 ASN 127 H 0.17 0.10 0.16 -0.55 8.53 8.42 1nhsA1 ASN 127 HA -0.15 -0.00 0.29 -0.75 4.76 4.15 1nhsA1 ASN 127 HB2 -0.11 0.17 0.18 -0.04 2.88 3.08 1nhsA1 ASN 127 HB3 -0.26 0.03 0.33 -0.04 2.79 2.84 1nhsA1 ASN 127 HD21 0.03 -0.00 0.00 -0.04 7.03 7.02 1nhsA1 ASN 127 HD22 -0.07 -0.03 0.06 -0.04 7.74 7.66 1nhsA1 ILE 128 H 0.11 0.20 -0.08 -0.55 8.25 7.93 1nhsA1 ILE 128 HA -0.15 0.10 0.84 -0.75 4.18 4.21 1nhsA1 ILE 128 HB -0.12 0.07 0.16 -0.04 1.89 1.96 1nhsA1 ILE 128 HG12 -0.40 -0.03 -0.12 -0.04 1.49 0.89 1nhsA1 ILE 128 HG13 -0.20 0.04 -0.56 -0.04 1.21 0.44 1nhsA1 ILE 128 HG23 -0.31 -0.01 -0.04 -0.04 0.93 0.53 1nhsA1 ILE 128 HD13 -0.69 -0.03 -0.14 -0.04 0.88 -0.02 1nhsA1 TYR 129 H -0.02 0.75 0.25 -0.55 8.29 8.71 1nhsA1 TYR 129 HA -0.54 0.10 0.89 -0.75 4.56 4.26 1nhsA1 TYR 129 HB2 -0.12 0.11 0.12 -0.04 3.06 3.13 1nhsA1 TYR 129 HB3 -0.23 0.05 0.12 -0.04 2.98 2.88 1nhsA1 TYR 129 HD2 0.16 -0.01 -0.39 -0.04 7.15 6.86 1nhsA1 TYR 129 HE2 0.16 0.04 -0.12 -0.04 6.85 6.89 1nhsA1 LEU 130 H -2.21 0.14 0.25 -0.55 8.37 5.99 1nhsA1 LEU 130 HA -0.39 0.26 0.93 -0.75 4.35 4.39 1nhsA1 LEU 130 HB2 -1.63 -0.02 0.12 -0.04 1.64 0.07 1nhsA1 LEU 130 HB3 -0.58 -0.10 0.11 -0.04 1.64 1.02 1nhsA1 LEU 130 HG -0.17 -0.00 0.00 -0.04 1.64 1.43 1nhsA1 LEU 130 HD13 -0.20 0.03 -0.17 -0.04 0.93 0.55 1nhsA1 LEU 130 HD23 -0.06 0.00 -0.02 -0.04 0.89 0.78 1nhsA1 MET 131 H -0.19 0.21 0.06 -0.55 8.47 7.99 1nhsA1 MET 131 HA 0.02 0.19 0.92 -0.75 4.52 4.90 1nhsA1 MET 131 HB2 -0.00 0.05 -0.25 -0.04 2.15 1.91 1nhsA1 MET 131 HB3 0.02 -0.06 0.16 -0.04 2.03 2.11 1nhsA1 MET 131 HG2 0.10 -0.07 -0.03 -0.04 2.63 2.59 1nhsA1 MET 131 HG3 0.12 0.07 -0.04 -0.04 2.56 2.68 1nhsA1 MET 131 HE3 0.09 -0.01 -0.08 -0.04 2.10 2.05 1nhsA1 ARG 132 H 0.16 0.33 -0.03 -0.55 8.46 8.37 1nhsA1 ARG 132 HA 0.16 0.04 0.50 -0.75 4.34 4.30 1nhsA1 ARG 132 HB2 0.09 0.11 -0.07 -0.04 1.90 1.98 1nhsA1 ARG 132 HB3 0.15 0.00 0.11 -0.04 1.80 2.02 1nhsA1 ARG 132 HG2 0.15 -0.03 0.01 -0.04 1.67 1.75 1nhsA1 ARG 132 HG3 0.14 -0.05 0.16 -0.04 1.67 1.88 1nhsA1 ARG 132 HD2 0.10 0.01 0.01 -0.04 3.22 3.31 1nhsA1 ARG 132 HD3 0.11 0.04 0.08 -0.04 3.22 3.41 1nhsA1 GLY 133 H 0.25 0.13 0.09 -0.55 8.43 8.35 1nhsA1 GLY 133 HA2 0.13 0.03 0.36 -0.51 4.01 4.02 1nhsA1 GLY 133 HA3 0.05 0.14 0.39 -0.51 4.01 4.08 1nhsA1 ARG 134 H -0.59 0.14 0.15 -0.55 8.46 7.61 1nhsA1 ARG 134 HA -1.27 0.14 0.32 -0.75 4.34 2.78 1nhsA1 ARG 134 HB2 -0.74 -0.08 0.18 -0.04 1.90 1.22 1nhsA1 ARG 134 HB3 -0.62 0.09 -0.07 -0.04 1.80 1.15 1nhsA1 ARG 134 HG2 -2.29 0.06 0.02 -0.04 1.67 -0.59 1nhsA1 ARG 134 HG3 -1.61 -0.02 0.01 -0.04 1.67 0.02 1nhsA1 ARG 134 HD2 -0.65 -0.00 -0.08 -0.04 3.22 2.45 1nhsA1 ARG 134 HD3 -1.07 0.08 -0.12 -0.04 3.22 2.06 1nhsA1 GLN 135 H -0.32 0.08 -0.05 -0.55 8.47 7.63 1nhsA1 GLN 135 HA -0.28 0.11 0.34 -0.75 4.36 3.78 1nhsA1 GLN 135 HB2 -0.46 -0.02 0.13 -0.04 2.15 1.76 1nhsA1 GLN 135 HB3 -0.52 0.10 0.04 -0.04 2.02 1.60 1nhsA1 GLN 135 HG2 -0.27 -0.11 0.08 -0.04 2.40 2.05 1nhsA1 GLN 135 HG3 -0.28 0.08 0.05 -0.04 2.39 2.20 1nhsA1 GLN 135 HE21 -0.17 0.07 -0.02 -0.04 6.97 6.80 1nhsA1 GLN 135 HE22 -0.21 -0.08 -0.02 -0.04 7.69 7.34 1nhsA1 TRP 136 H -0.09 0.12 -0.18 -0.55 7.97 7.26 1nhsA1 TRP 136 HA -0.13 0.08 0.47 -0.75 4.62 4.29 1nhsA1 TRP 136 HB2 -0.03 0.10 0.01 -0.04 3.23 3.27 1nhsA1 TRP 136 HB3 0.01 0.17 0.06 -0.04 3.23 3.43 1nhsA1 TRP 136 HD1 -0.03 0.35 0.16 -0.04 7.22 7.66 1nhsA1 TRP 136 HE1 -0.03 0.03 0.04 -0.04 10.20 10.20 1nhsA1 TRP 136 HE3 -0.38 0.02 0.13 -0.04 7.59 7.32 1nhsA1 TRP 136 HZ2 -0.06 0.05 0.05 -0.04 7.44 7.44 1nhsA1 TRP 136 HZ3 -1.10 0.06 0.06 -0.04 7.13 6.11 1nhsA1 TRP 136 HH2 -0.13 0.13 0.09 -0.04 7.19 7.24 1nhsA1 ALA 137 H 0.08 0.40 -0.22 -0.55 8.40 8.12 1nhsA1 ALA 137 HA 0.25 0.02 0.34 -0.75 4.34 4.20 1nhsA1 ALA 137 HB3 0.14 0.02 0.06 -0.04 1.41 1.59 1nhsA1 ILE 138 H -0.03 0.49 -0.07 -0.55 8.25 8.09 1nhsA1 ILE 138 HA 0.20 0.05 0.41 -0.75 4.18 4.08 1nhsA1 ILE 138 HB -0.09 0.07 0.18 -0.04 1.89 2.01 1nhsA1 ILE 138 HG12 -0.06 -0.02 0.03 -0.04 1.49 1.41 1nhsA1 ILE 138 HG13 -0.17 0.12 0.10 -0.04 1.21 1.21 1nhsA1 ILE 138 HG23 -0.01 0.00 -0.06 -0.04 0.93 0.82 1nhsA1 ILE 138 HD13 -0.19 -0.04 -0.05 -0.04 0.88 0.57 1nhsA1 LYS 139 H 0.01 0.49 -0.04 -0.55 8.42 8.33 1nhsA1 LYS 139 HA 0.10 0.04 0.46 -0.75 4.32 4.15 1nhsA1 LYS 139 HB2 -0.00 0.05 0.20 -0.04 1.87 2.07 1nhsA1 LYS 139 HB3 -0.10 -0.02 0.04 -0.04 1.79 1.67 1nhsA1 LYS 139 HG2 -0.10 -0.01 0.05 -0.04 1.46 1.36 1nhsA1 LYS 139 HG3 -0.22 0.10 0.11 -0.04 1.46 1.41 1nhsA1 LYS 139 HD2 -0.59 -0.01 0.02 -0.04 1.69 1.07 1nhsA1 LYS 139 HD3 -0.31 0.00 0.02 -0.04 1.68 1.34 1nhsA1 LYS 139 HE2 -0.53 -0.03 -0.02 -0.04 2.99 2.37 1nhsA1 LYS 139 HE3 -0.97 -0.01 -0.22 -0.04 2.99 1.76 1nhsA1 LEU 140 H 0.28 0.59 -0.07 -0.55 8.37 8.62 1nhsA1 LEU 140 HA 0.50 0.01 0.45 -0.75 4.35 4.55 1nhsA1 LEU 140 HB2 0.29 0.22 0.22 -0.04 1.64 2.34 1nhsA1 LEU 140 HB3 0.22 0.02 0.01 -0.04 1.64 1.86 1nhsA1 LEU 140 HG 0.41 -0.02 -0.04 -0.04 1.64 1.95 1nhsA1 LEU 140 HD13 0.45 -0.02 -0.03 -0.04 0.93 1.29 1nhsA1 LEU 140 HD23 0.23 -0.01 -0.07 -0.04 0.89 1.00 1nhsA1 LYS 141 H 0.15 0.51 -0.13 -0.55 8.42 8.41 1nhsA1 LYS 141 HA -0.12 0.06 0.32 -0.75 4.32 3.84 1nhsA1 LYS 141 HB2 -0.14 -0.01 0.10 -0.04 1.87 1.79 1nhsA1 LYS 141 HB3 0.08 0.08 0.17 -0.04 1.79 2.09 1nhsA1 LYS 141 HG2 -0.21 -0.08 -0.02 -0.04 1.46 1.11 1nhsA1 LYS 141 HG3 -0.11 0.00 -0.12 -0.04 1.46 1.19 1nhsA1 LYS 141 HD2 -0.31 0.05 0.10 -0.04 1.69 1.49 1nhsA1 LYS 141 HD3 -0.85 -0.08 -0.08 -0.04 1.68 0.63 1nhsA1 LYS 141 HE2 -0.40 -0.06 0.00 -0.04 2.99 2.49 1nhsA1 LYS 141 HE3 -0.19 -0.05 0.00 -0.04 2.99 2.72 1nhsA1 GLN 142 H 0.12 0.42 -0.17 -0.55 8.47 8.29 1nhsA1 GLN 142 HA 0.05 0.02 0.38 -0.75 4.36 4.06 1nhsA1 GLN 142 HB2 0.13 0.09 0.14 -0.04 2.15 2.47 1nhsA1 GLN 142 HB3 0.07 -0.06 0.09 -0.04 2.02 2.08 1nhsA1 GLN 142 HG2 0.08 0.25 0.10 -0.04 2.40 2.78 1nhsA1 GLN 142 HG3 0.05 -0.09 0.03 -0.04 2.39 2.34 1nhsA1 GLN 142 HE21 0.07 -0.06 -0.01 -0.04 6.97 6.93 1nhsA1 GLN 142 HE22 0.09 0.29 0.10 -0.04 7.69 8.12 1nhsA1 LYS 143 H 0.20 0.39 -0.27 -0.55 8.42 8.19 1nhsA1 LYS 143 HA 0.11 -0.03 0.33 -0.75 4.32 3.98 1nhsA1 LYS 143 HB2 0.35 0.16 0.16 -0.04 1.87 2.50 1nhsA1 LYS 143 HB3 0.13 -0.04 0.04 -0.04 1.79 1.88 1nhsA1 LYS 143 HG2 0.31 0.21 0.09 -0.04 1.46 2.03 1nhsA1 LYS 143 HG3 -0.13 -0.10 0.01 -0.04 1.46 1.21 1nhsA1 LYS 143 HD2 -0.00 0.02 0.04 -0.04 1.69 1.71 1nhsA1 LYS 143 HD3 0.10 -0.02 -0.08 -0.04 1.68 1.63 1nhsA1 LYS 143 HE2 0.19 -0.05 0.00 -0.04 2.99 3.09 1nhsA1 LYS 143 HE3 -0.15 0.01 0.02 -0.04 2.99 2.84 1nhsA1 THR 144 H 0.10 0.34 -0.29 -0.55 8.28 7.88 1nhsA1 THR 144 HA 0.09 0.03 0.43 -0.75 4.39 4.19 1nhsA1 THR 144 HB -0.11 0.11 0.20 -0.04 4.32 4.49 1nhsA1 THR 144 HG23 -0.11 -0.00 -0.02 -0.04 1.22 1.05 1nhsA1 VAL 145 H 0.04 0.31 -0.28 -0.55 8.24 7.76 1nhsA1 VAL 145 HA 0.02 0.29 0.93 -0.75 4.13 4.61 1nhsA1 VAL 145 HB 0.01 -0.08 0.19 -0.04 2.12 2.19 1nhsA1 VAL 145 HG13 -0.02 -0.00 -0.08 -0.04 0.97 0.82 1nhsA1 VAL 145 HG23 0.01 0.00 0.03 -0.04 0.95 0.95 1nhsA1 ASP 146 H 0.06 0.38 -0.29 -0.55 8.40 8.01 1nhsA1 ASP 146 HA 0.03 0.06 0.53 -0.75 4.63 4.50 1nhsA1 ASP 146 HB2 0.05 0.08 0.08 -0.04 2.71 2.88 1nhsA1 ASP 146 HB3 0.05 0.15 0.23 -0.04 2.70 3.09 1nhsA1 PRO 147 HA 0.02 0.21 0.32 -0.51 4.44 4.48 1nhsA1 PRO 147 HB2 0.01 -0.02 0.05 -0.04 2.28 2.28 1nhsA1 PRO 147 HB3 0.01 0.06 0.11 -0.04 2.02 2.16 1nhsA1 PRO 147 HG2 0.01 -0.05 0.06 -0.04 2.03 2.02 1nhsA1 PRO 147 HG3 0.01 0.01 0.10 -0.04 2.03 2.11 1nhsA1 PRO 147 HD2 0.02 -0.01 0.28 -0.04 3.68 3.93 1nhsA1 PRO 147 HD3 0.02 0.34 0.33 -0.04 3.65 4.29 1nhsA1 GLU 148 H 0.01 0.03 -0.33 -0.55 8.60 7.77 1nhsA1 GLU 148 HA 0.01 0.11 0.60 -0.75 4.29 4.25 1nhsA1 GLU 148 HB2 0.00 0.00 -0.02 -0.04 2.09 2.04 1nhsA1 GLU 148 HB3 -0.00 -0.01 0.07 -0.04 1.99 2.00 1nhsA1 GLU 148 HG2 0.01 -0.03 0.01 -0.04 2.34 2.29 1nhsA1 GLU 148 HG3 0.01 -0.02 0.01 -0.04 2.34 2.30 1nhsA1 VAL 149 H 0.01 0.40 -0.26 -0.55 8.24 7.85 1nhsA1 VAL 149 HA -0.02 -0.04 0.70 -0.75 4.13 4.01 1nhsA1 VAL 149 HB 0.03 0.30 0.17 -0.04 2.12 2.58 1nhsA1 VAL 149 HG13 -0.05 -0.03 -0.25 -0.04 0.97 0.60 1nhsA1 VAL 149 HG23 -0.03 -0.04 -0.04 -0.04 0.95 0.79 1nhsA1 ASN 150 H -0.01 0.03 0.18 -0.55 8.53 8.19 1nhsA1 ASN 150 HA 0.02 0.33 0.95 -0.75 4.76 5.31 1nhsA1 ASN 150 HB2 0.00 -0.06 0.11 -0.04 2.88 2.88 1nhsA1 ASN 150 HB3 0.01 -0.05 0.04 -0.04 2.79 2.75 1nhsA1 ASN 150 HD21 0.01 0.09 -0.07 -0.04 7.03 7.02 1nhsA1 ASN 150 HD22 0.00 0.02 -0.11 -0.04 7.74 7.61 1nhsA1 ASN 151 H -0.02 0.02 0.18 -0.55 8.53 8.17 1nhsA1 ASN 151 HA -0.01 0.34 0.93 -0.75 4.76 5.27 1nhsA1 ASN 151 HB2 -0.01 -0.22 -0.03 -0.04 2.88 2.58 1nhsA1 ASN 151 HB3 0.00 0.19 -0.05 -0.04 2.79 2.89 1nhsA1 ASN 151 HD21 0.01 0.02 -0.07 -0.04 7.03 6.95 1nhsA1 ASN 151 HD22 0.00 -0.04 -0.10 -0.04 7.74 7.57 1nhsA1 VAL 152 H -0.05 0.80 0.37 -0.55 8.24 8.81 1nhsA1 VAL 152 HA -0.16 0.18 1.05 -0.75 4.13 4.45 1nhsA1 VAL 152 HB -0.45 -0.04 -0.02 -0.04 2.12 1.57 1nhsA1 VAL 152 HG13 -0.20 0.05 -0.28 -0.04 0.97 0.50 1nhsA1 VAL 152 HG23 -0.32 -0.02 -0.27 -0.04 0.95 0.29 1nhsA1 VAL 153 H -0.12 0.63 0.36 -0.55 8.24 8.56 1nhsA1 VAL 153 HA -0.08 0.26 1.05 -0.75 4.13 4.60 1nhsA1 VAL 153 HB -0.03 -0.03 0.12 -0.04 2.12 2.14 1nhsA1 VAL 153 HG13 -0.07 -0.03 -0.23 -0.04 0.97 0.60 1nhsA1 VAL 153 HG23 -0.02 -0.00 -0.19 -0.04 0.95 0.69 1nhsA1 VAL 154 H -0.07 0.67 0.39 -0.55 8.24 8.68 1nhsA1 VAL 154 HA -0.05 0.21 1.12 -0.75 4.13 4.65 1nhsA1 VAL 154 HB -0.02 -0.03 0.09 -0.04 2.12 2.11 1nhsA1 VAL 154 HG13 -0.03 0.03 -0.19 -0.04 0.97 0.74 1nhsA1 VAL 154 HG23 -0.01 0.00 -0.09 -0.04 0.95 0.82 1nhsA1 ILE 155 H -0.02 0.59 0.35 -0.55 8.25 8.62 1nhsA1 ILE 155 HA -0.04 0.20 0.94 -0.75 4.18 4.52 1nhsA1 ILE 155 HB 0.02 -0.10 0.21 -0.04 1.89 1.98 1nhsA1 ILE 155 HG12 -0.01 0.02 -0.10 -0.04 1.49 1.36 1nhsA1 ILE 155 HG13 0.02 0.02 -0.25 -0.04 1.21 0.95 1nhsA1 ILE 155 HG23 -0.01 -0.01 -0.07 -0.04 0.93 0.80 1nhsA1 ILE 155 HD13 0.14 0.00 -0.08 -0.04 0.88 0.90 1nhsA1 GLY 156 H -0.03 0.65 0.20 -0.55 8.43 8.70 1nhsA1 GLY 156 HA2 -0.03 -0.09 0.45 -0.51 4.01 3.83 1nhsA1 GLY 156 HA3 -0.02 0.34 0.72 -0.51 4.01 4.55 1nhsA1 SER 157 H -0.00 0.10 0.10 -0.55 8.46 8.12 1nhsA1 SER 157 HA 0.01 0.33 0.88 -0.75 4.49 4.95 1nhsA1 SER 157 HB2 -0.00 0.02 0.10 -0.04 3.95 4.03 1nhsA1 SER 157 HB3 -0.02 0.10 -0.27 -0.04 3.93 3.71 1nhsA1 GLY 158 H 0.05 0.17 -0.14 -0.55 8.43 7.97 1nhsA1 GLY 158 HA2 0.18 0.08 0.69 -0.51 4.01 4.46 1nhsA1 GLY 158 HA3 0.17 0.08 0.35 -0.51 4.01 4.09 1nhsA1 TYR 159 H 0.36 0.17 0.11 -0.55 8.29 8.38 1nhsA1 TYR 159 HA -0.08 0.13 0.27 -0.75 4.56 4.13 1nhsA1 TYR 159 HB2 -0.38 0.00 0.13 -0.04 3.06 2.77 1nhsA1 TYR 159 HB3 -0.03 -0.04 0.14 -0.04 2.98 3.01 1nhsA1 TYR 159 HD2 -0.46 -0.02 -0.12 -0.04 7.15 6.51 1nhsA1 TYR 159 HE2 -0.18 -0.00 -0.07 -0.04 6.85 6.55 1nhsA1 ILE 160 H 0.19 0.07 -0.10 -0.55 8.25 7.86 1nhsA1 ILE 160 HA 0.11 0.10 0.39 -0.75 4.18 4.03 1nhsA1 ILE 160 HB 0.09 -0.01 0.07 -0.04 1.89 1.99 1nhsA1 ILE 160 HG12 0.15 0.05 0.04 -0.04 1.49 1.68 1nhsA1 ILE 160 HG13 0.19 -0.13 0.04 -0.04 1.21 1.26 1nhsA1 ILE 160 HG23 0.07 0.04 -0.02 -0.04 0.93 0.97 1nhsA1 ILE 160 HD13 0.08 0.03 0.02 -0.04 0.88 0.97 1nhsA1 GLY 161 H 0.06 -0.01 -0.34 -0.55 8.43 7.60 1nhsA1 GLY 161 HA2 0.03 0.06 0.26 -0.51 4.01 3.84 1nhsA1 GLY 161 HA3 0.02 0.22 0.14 -0.51 4.01 3.89 1nhsA1 ILE 162 H 0.02 0.52 -0.23 -0.55 8.25 8.01 1nhsA1 ILE 162 HA 0.01 0.06 0.39 -0.75 4.18 3.89 1nhsA1 ILE 162 HB -0.05 0.04 -0.04 -0.04 1.89 1.80 1nhsA1 ILE 162 HG12 0.02 0.08 -0.21 -0.04 1.49 1.33 1nhsA1 ILE 162 HG13 0.01 -0.06 -0.14 -0.04 1.21 0.98 1nhsA1 ILE 162 HG23 -0.01 0.01 -0.14 -0.04 0.93 0.75 1nhsA1 ILE 162 HD13 0.02 0.00 -0.11 -0.04 0.88 0.76 1nhsA1 GLU 163 H -0.06 0.44 -0.21 -0.55 8.60 8.23 1nhsA1 GLU 163 HA -0.11 0.06 0.52 -0.75 4.29 4.00 1nhsA1 GLU 163 HB2 -0.01 0.10 0.17 -0.04 2.09 2.31 1nhsA1 GLU 163 HB3 -0.04 -0.07 0.02 -0.04 1.99 1.86 1nhsA1 GLU 163 HG2 -0.21 0.01 0.05 -0.04 2.34 2.15 1nhsA1 GLU 163 HG3 -0.24 0.25 0.07 -0.04 2.34 2.39 1nhsA1 ALA 164 H 0.04 0.49 -0.11 -0.55 8.40 8.27 1nhsA1 ALA 164 HA 0.11 0.02 0.40 -0.75 4.34 4.12 1nhsA1 ALA 164 HB3 0.14 0.01 0.02 -0.04 1.41 1.54 1nhsA1 ALA 165 H 0.06 0.58 -0.10 -0.55 8.40 8.39 1nhsA1 ALA 165 HA 0.12 0.04 0.30 -0.75 4.34 4.04 1nhsA1 ALA 165 HB3 0.06 0.01 0.01 -0.04 1.41 1.44 1nhsA1 GLU 166 H -0.02 0.47 -0.23 -0.55 8.60 8.27 1nhsA1 GLU 166 HA -0.04 0.07 0.43 -0.75 4.29 3.99 1nhsA1 GLU 166 HB2 -0.26 0.01 0.13 -0.04 2.09 1.93 1nhsA1 GLU 166 HB3 -0.22 0.07 0.16 -0.04 1.99 1.97 1nhsA1 GLU 166 HG2 -0.54 0.06 -0.12 -0.04 2.34 1.70 1nhsA1 GLU 166 HG3 -1.71 -0.02 0.05 -0.04 2.34 0.63 1nhsA1 ALA 167 H -0.07 0.48 -0.09 -0.55 8.40 8.17 1nhsA1 ALA 167 HA -0.15 0.03 0.32 -0.75 4.34 3.78 1nhsA1 ALA 167 HB3 -0.19 -0.00 0.04 -0.04 1.41 1.22 1nhsA1 PHE 168 H 0.16 0.52 -0.15 -0.55 8.34 8.32 1nhsA1 PHE 168 HA -0.00 0.12 0.55 -0.75 4.62 4.53 1nhsA1 PHE 168 HB2 0.00 0.03 0.01 -0.04 3.15 3.15 1nhsA1 PHE 168 HB3 0.00 0.02 -0.13 -0.04 3.06 2.92 1nhsA1 PHE 168 HD2 -0.00 0.15 -0.08 -0.04 7.28 7.31 1nhsA1 PHE 168 HE2 0.02 -0.05 -0.21 -0.04 7.38 7.10 1nhsA1 PHE 168 HZ 0.06 -0.04 -0.03 -0.04 7.32 7.26 1nhsA1 ALA 169 H 0.15 0.48 -0.12 -0.55 8.40 8.37 1nhsA1 ALA 169 HA 0.12 0.26 0.51 -0.75 4.34 4.48 1nhsA1 ALA 169 HB3 0.23 0.02 0.16 -0.04 1.41 1.78 1nhsA1 LYS 170 H 0.05 0.55 -0.13 -0.55 8.42 8.34 1nhsA1 LYS 170 HA 0.09 0.01 0.41 -0.75 4.32 4.08 1nhsA1 LYS 170 HB2 -0.05 0.09 0.13 -0.04 1.87 2.00 1nhsA1 LYS 170 HB3 -0.01 -0.03 0.06 -0.04 1.79 1.77 1nhsA1 LYS 170 HG2 0.13 -0.05 0.04 -0.04 1.46 1.54 1nhsA1 LYS 170 HG3 0.03 0.09 0.07 -0.04 1.46 1.61 1nhsA1 LYS 170 HD2 -0.15 -0.03 -0.08 -0.04 1.69 1.39 1nhsA1 LYS 170 HD3 -0.05 0.01 0.01 -0.04 1.68 1.60 1nhsA1 LYS 170 HE2 0.02 0.00 -0.00 -0.04 2.99 2.96 1nhsA1 LYS 170 HE3 -0.50 -0.06 -0.01 -0.04 2.99 2.37 1nhsA1 ALA 171 H -0.01 0.25 -0.41 -0.55 8.40 7.69 1nhsA1 ALA 171 HA -0.02 0.04 0.61 -0.75 4.34 4.22 1nhsA1 ALA 171 HB3 -0.05 0.05 0.18 -0.04 1.41 1.54 1nhsA1 GLY 172 H 0.05 0.43 -0.45 -0.55 8.43 7.91 1nhsA1 GLY 172 HA2 0.04 -0.02 0.28 -0.51 4.01 3.80 1nhsA1 GLY 172 HA3 0.03 0.04 0.58 -0.51 4.01 4.15 1nhsA1 LYS 173 H 0.10 0.40 0.04 -0.55 8.42 8.40 1nhsA1 LYS 173 HA 0.05 0.19 0.84 -0.75 4.32 4.65 1nhsA1 LYS 173 HB2 0.14 -0.13 -0.27 -0.04 1.87 1.57 1nhsA1 LYS 173 HB3 0.06 -0.03 -0.20 -0.04 1.79 1.58 1nhsA1 LYS 173 HG2 0.20 0.07 -0.13 -0.04 1.46 1.57 1nhsA1 LYS 173 HG3 0.28 -0.16 -0.18 -0.04 1.46 1.36 1nhsA1 LYS 173 HD2 0.07 0.08 -0.20 -0.04 1.69 1.60 1nhsA1 LYS 173 HD3 0.07 0.02 -0.40 -0.04 1.68 1.34 1nhsA1 LYS 173 HE2 0.12 0.13 -0.01 -0.04 2.99 3.19 1nhsA1 LYS 173 HE3 0.15 -0.12 -0.04 -0.04 2.99 2.93 1nhsA1 LYS 174 H 0.03 0.51 0.31 -0.55 8.42 8.72 1nhsA1 LYS 174 HA 0.03 0.20 0.79 -0.75 4.32 4.59 1nhsA1 LYS 174 HB2 0.02 0.11 0.26 -0.04 1.87 2.22 1nhsA1 LYS 174 HB3 0.02 -0.10 -0.00 -0.04 1.79 1.67 1nhsA1 LYS 174 HG2 0.02 -0.10 0.03 -0.04 1.46 1.37 1nhsA1 LYS 174 HG3 0.02 0.02 0.08 -0.04 1.46 1.54 1nhsA1 LYS 174 HD2 0.02 0.09 -0.12 -0.04 1.69 1.64 1nhsA1 LYS 174 HD3 0.02 -0.00 0.04 -0.04 1.68 1.69 1nhsA1 LYS 174 HE2 0.01 0.02 -0.02 -0.04 2.99 2.97 1nhsA1 LYS 174 HE3 0.01 -0.09 0.01 -0.04 2.99 2.88 1nhsA1 VAL 175 H 0.03 0.54 0.35 -0.55 8.24 8.61 1nhsA1 VAL 175 HA -0.01 0.29 1.08 -0.75 4.13 4.73 1nhsA1 VAL 175 HB 0.06 0.02 0.17 -0.04 2.12 2.33 1nhsA1 VAL 175 HG13 0.02 -0.06 -0.17 -0.04 0.97 0.72 1nhsA1 VAL 175 HG23 0.10 0.07 -0.25 -0.04 0.95 0.83 1nhsA1 THR 176 H -0.05 0.57 0.41 -0.55 8.28 8.66 1nhsA1 THR 176 HA -0.06 0.23 0.97 -0.75 4.39 4.78 1nhsA1 THR 176 HB -0.16 -0.05 0.11 -0.04 4.32 4.17 1nhsA1 THR 176 HG23 -0.43 -0.03 -0.19 -0.04 1.22 0.53 1nhsA1 VAL 177 H -0.08 0.73 0.34 -0.55 8.24 8.68 1nhsA1 VAL 177 HA -0.06 0.28 1.00 -0.75 4.13 4.59 1nhsA1 VAL 177 HB -0.03 -0.07 0.09 -0.04 2.12 2.07 1nhsA1 VAL 177 HG13 -0.02 -0.02 -0.22 -0.04 0.97 0.67 1nhsA1 VAL 177 HG23 0.00 0.01 -0.16 -0.04 0.95 0.76 1nhsA1 ILE 178 H -0.09 0.59 0.33 -0.55 8.25 8.54 1nhsA1 ILE 178 HA -0.13 0.37 0.99 -0.75 4.18 4.67 1nhsA1 ILE 178 HB -0.10 -0.07 0.06 -0.04 1.89 1.73 1nhsA1 ILE 178 HG12 -0.48 0.04 -0.15 -0.04 1.49 0.86 1nhsA1 ILE 178 HG13 -0.32 -0.00 -0.37 -0.04 1.21 0.48 1nhsA1 ILE 178 HG23 -0.06 -0.01 -0.20 -0.04 0.93 0.62 1nhsA1 ILE 178 HD13 -0.25 -0.01 -0.18 -0.04 0.88 0.39 1nhsA1 ASP 179 H -0.05 0.70 0.33 -0.55 8.40 8.84 1nhsA1 ASP 179 HA -0.04 0.08 0.56 -0.75 4.63 4.48 1nhsA1 ASP 179 HB2 -0.03 0.02 -0.28 -0.04 2.71 2.38 1nhsA1 ASP 179 HB3 -0.03 0.14 -0.04 -0.04 2.70 2.73 1nhsA1 ILE 180 H -0.04 0.12 0.17 -0.55 8.25 7.95 1nhsA1 ILE 180 HA -0.02 0.08 0.58 -0.75 4.18 4.07 1nhsA1 ILE 180 HB -0.03 0.05 -0.02 -0.04 1.89 1.85 1nhsA1 ILE 180 HG12 -0.05 -0.04 0.12 -0.04 1.49 1.48 1nhsA1 ILE 180 HG13 -0.04 -0.07 -0.00 -0.04 1.21 1.06 1nhsA1 ILE 180 HG23 -0.03 0.01 -0.09 -0.04 0.93 0.78 1nhsA1 ILE 180 HD13 -0.05 0.02 -0.02 -0.04 0.88 0.80 1nhsA1 LEU 181 H -0.03 -0.04 -0.06 -0.55 8.37 7.68 1nhsA1 LEU 181 HA -0.03 0.15 0.47 -0.75 4.35 4.19 1nhsA1 LEU 181 HB2 -0.03 -0.03 0.01 -0.04 1.64 1.55 1nhsA1 LEU 181 HB3 -0.03 -0.01 0.06 -0.04 1.64 1.62 1nhsA1 LEU 181 HG -0.04 -0.07 0.05 -0.04 1.64 1.53 1nhsA1 LEU 181 HD13 -0.04 -0.01 0.02 -0.04 0.93 0.86 1nhsA1 LEU 181 HD23 -0.04 0.04 -0.02 -0.04 0.89 0.83 1nhsA1 ASP 182 H -0.02 0.12 0.13 -0.55 8.40 8.08 1nhsA1 ASP 182 HA -0.02 0.15 0.32 -0.75 4.63 4.32 1nhsA1 ASP 182 HB2 -0.02 0.06 0.07 -0.04 2.71 2.78 1nhsA1 ASP 182 HB3 -0.02 0.05 0.07 -0.04 2.70 2.76 1nhsA1 ARG 183 H -0.02 0.11 -0.17 -0.55 8.46 7.82 1nhsA1 ARG 183 HA -0.03 0.28 0.78 -0.75 4.34 4.62 1nhsA1 ARG 183 HB2 -0.03 -0.14 -0.06 -0.04 1.90 1.63 1nhsA1 ARG 183 HB3 -0.03 0.12 -0.07 -0.04 1.80 1.77 1nhsA1 ARG 183 HG2 -0.02 0.16 -0.15 -0.04 1.67 1.62 1nhsA1 ARG 183 HG3 -0.02 -0.11 -0.34 -0.04 1.67 1.16 1nhsA1 ARG 183 HD2 -0.02 -0.01 -0.11 -0.04 3.22 3.04 1nhsA1 ARG 183 HD3 -0.02 0.02 -0.06 -0.04 3.22 3.12 1nhsA1 PRO 184 HA -0.00 0.03 0.62 -0.51 4.44 4.57 1nhsA1 PRO 184 HB2 -0.01 0.06 -0.04 -0.04 2.28 2.25 1nhsA1 PRO 184 HB3 -0.01 0.04 0.04 -0.04 2.02 2.05 1nhsA1 PRO 184 HG2 -0.04 0.01 -0.01 -0.04 2.03 1.95 1nhsA1 PRO 184 HG3 -0.03 0.11 -0.02 -0.04 2.03 2.06 1nhsA1 PRO 184 HD2 -0.03 0.11 0.16 -0.04 3.68 3.88 1nhsA1 PRO 184 HD3 -0.02 0.19 0.00 -0.04 3.65 3.78 1nhsA1 LEU 185 H 0.05 0.63 0.26 -0.55 8.37 8.76 1nhsA1 LEU 185 HA 0.22 -0.11 0.31 -0.75 4.35 4.02 1nhsA1 LEU 185 HB2 -0.08 0.20 -0.36 -0.04 1.64 1.36 1nhsA1 LEU 185 HB3 -0.02 -0.08 0.07 -0.04 1.64 1.57 1nhsA1 LEU 185 HG 0.02 0.09 -0.15 -0.04 1.64 1.56 1nhsA1 LEU 185 HD13 -0.08 0.03 -0.20 -0.04 0.93 0.64 1nhsA1 LEU 185 HD23 0.08 -0.03 -0.17 -0.04 0.89 0.72 1nhsA1 GLY 186 H 0.00 0.22 -0.45 -0.55 8.43 7.65 1nhsA1 GLY 186 HA2 -0.04 0.28 0.18 -0.51 4.01 3.93 1nhsA1 GLY 186 HA3 -0.04 0.03 0.20 -0.51 4.01 3.69 1nhsA1 VAL 187 H -0.07 -0.00 -0.35 -0.55 8.24 7.27 1nhsA1 VAL 187 HA -0.20 0.05 0.38 -0.75 4.13 3.61 1nhsA1 VAL 187 HB -0.51 -0.09 -0.01 -0.04 2.12 1.47 1nhsA1 VAL 187 HG13 -0.58 0.02 -0.09 -0.04 0.97 0.29 1nhsA1 VAL 187 HG23 -0.14 0.00 -0.01 -0.04 0.95 0.76 1nhsA1 TYR 188 H -0.01 0.37 -0.31 -0.55 8.29 7.80 1nhsA1 TYR 188 HA -0.01 0.19 0.70 -0.75 4.56 4.68 1nhsA1 TYR 188 HB2 -0.04 0.10 0.03 -0.04 3.06 3.11 1nhsA1 TYR 188 HB3 0.16 -0.00 -0.06 -0.04 2.98 3.04 1nhsA1 TYR 188 HD2 0.09 0.04 -0.05 -0.04 7.15 7.19 1nhsA1 TYR 188 HE2 0.02 -0.10 -0.01 -0.04 6.85 6.72 1nhsA1 LEU 189 H -0.05 0.43 0.06 -0.55 8.37 8.27 1nhsA1 LEU 189 HA -0.25 0.15 0.84 -0.75 4.35 4.33 1nhsA1 LEU 189 HB2 -0.27 0.05 -0.09 -0.04 1.64 1.30 1nhsA1 LEU 189 HB3 -0.19 0.02 -0.18 -0.04 1.64 1.25 1nhsA1 LEU 189 HG -0.50 -0.05 -0.12 -0.04 1.64 0.93 1nhsA1 LEU 189 HD13 -0.42 0.01 -0.19 -0.04 0.93 0.29 1nhsA1 LEU 189 HD23 -1.18 -0.00 -0.20 -0.04 0.89 -0.53 1nhsA1 ASP 190 H -0.12 0.13 0.10 -0.55 8.40 7.97 1nhsA1 ASP 190 HA -0.01 0.19 0.69 -0.75 4.63 4.75 1nhsA1 ASP 190 HB2 0.17 0.03 0.06 -0.04 2.71 2.93 1nhsA1 ASP 190 HB3 0.08 -0.05 0.12 -0.04 2.70 2.81 1nhsA1 LYS 191 H 0.03 0.20 0.13 -0.55 8.42 8.21 1nhsA1 LYS 191 HA -0.01 0.08 0.26 -0.75 4.32 3.90 1nhsA1 LYS 191 HB2 -0.00 0.03 0.13 -0.04 1.87 1.99 1nhsA1 LYS 191 HB3 0.01 0.01 0.10 -0.04 1.79 1.87 1nhsA1 LYS 191 HG2 -0.01 0.00 -0.16 -0.04 1.46 1.25 1nhsA1 LYS 191 HG3 -0.02 0.02 0.01 -0.04 1.46 1.43 1nhsA1 LYS 191 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 1nhsA1 LYS 191 HD3 -0.00 0.02 -0.04 -0.04 1.68 1.62 1nhsA1 LYS 191 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.91 1nhsA1 LYS 191 HE3 -0.01 0.05 -0.03 -0.04 2.99 2.96 1nhsA1 GLU 192 H 0.04 0.11 -0.13 -0.55 8.60 8.08 1nhsA1 GLU 192 HA -0.05 0.12 0.35 -0.75 4.29 3.95 1nhsA1 GLU 192 HB2 -0.10 0.07 -0.01 -0.04 2.09 2.01 1nhsA1 GLU 192 HB3 -0.01 0.06 0.05 -0.04 1.99 2.05 1nhsA1 GLU 192 HG2 -0.02 -0.08 -0.13 -0.04 2.34 2.07 1nhsA1 GLU 192 HG3 -0.05 0.08 -0.09 -0.04 2.34 2.24 1nhsA1 PHE 193 H 0.21 0.20 -0.43 -0.55 8.34 7.77 1nhsA1 PHE 193 HA -0.42 0.13 0.61 -0.75 4.62 4.18 1nhsA1 PHE 193 HB2 -0.21 0.09 0.02 -0.04 3.15 3.02 1nhsA1 PHE 193 HB3 -0.32 0.01 -0.09 -0.04 3.06 2.62 1nhsA1 PHE 193 HD2 -0.14 -0.04 -0.13 -0.04 7.28 6.93 1nhsA1 PHE 193 HE2 0.06 0.02 -0.20 -0.04 7.38 7.21 1nhsA1 PHE 193 HZ 0.05 0.05 -0.31 -0.04 7.32 7.07 1nhsA1 THR 194 H -0.01 0.42 -0.06 -0.55 8.28 8.08 1nhsA1 THR 194 HA -0.14 0.01 0.22 -0.75 4.39 3.74 1nhsA1 THR 194 HB -0.07 0.02 -0.01 -0.04 4.32 4.22 1nhsA1 THR 194 HG23 -0.09 0.00 -0.24 -0.04 1.22 0.86 1nhsA1 ASP 195 H -0.09 0.62 -0.22 -0.55 8.40 8.17 1nhsA1 ASP 195 HA -0.07 0.05 0.41 -0.75 4.63 4.26 1nhsA1 ASP 195 HB2 -0.08 0.07 0.04 -0.04 2.71 2.70 1nhsA1 ASP 195 HB3 -0.05 0.01 -0.05 -0.04 2.70 2.57 1nhsA1 VAL 196 H -0.25 0.28 -0.32 -0.55 8.24 7.40 1nhsA1 VAL 196 HA -0.19 0.05 0.40 -0.75 4.13 3.64 1nhsA1 VAL 196 HB -0.68 0.11 0.13 -0.04 2.12 1.64 1nhsA1 VAL 196 HG13 -0.82 -0.01 -0.09 -0.04 0.97 0.01 1nhsA1 VAL 196 HG23 -0.37 0.03 0.05 -0.04 0.95 0.62 1nhsA1 LEU 197 H -0.29 0.48 -0.11 -0.55 8.37 7.90 1nhsA1 LEU 197 HA -0.22 0.02 0.32 -0.75 4.35 3.72 1nhsA1 LEU 197 HB2 -0.16 0.05 0.02 -0.04 1.64 1.52 1nhsA1 LEU 197 HB3 -0.08 -0.03 -0.05 -0.04 1.64 1.44 1nhsA1 LEU 197 HG -0.34 0.08 -0.05 -0.04 1.64 1.28 1nhsA1 LEU 197 HD13 -0.27 -0.03 -0.20 -0.04 0.93 0.40 1nhsA1 LEU 197 HD23 -0.09 -0.01 -0.08 -0.04 0.89 0.67 1nhsA1 THR 198 H -0.11 0.60 -0.25 -0.55 8.28 7.98 1nhsA1 THR 198 HA -0.04 -0.01 0.40 -0.75 4.39 3.98 1nhsA1 THR 198 HB -0.06 0.12 0.16 -0.04 4.32 4.49 1nhsA1 THR 198 HG23 -0.03 -0.01 -0.06 -0.04 1.22 1.08 1nhsA1 GLU 199 H -0.08 0.45 -0.12 -0.55 8.60 8.31 1nhsA1 GLU 199 HA -0.04 0.02 0.39 -0.75 4.29 3.91 1nhsA1 GLU 199 HB2 -0.06 0.13 0.19 -0.04 2.09 2.31 1nhsA1 GLU 199 HB3 -0.02 -0.03 -0.01 -0.04 1.99 1.90 1nhsA1 GLU 199 HG2 -0.02 -0.03 0.05 -0.04 2.34 2.30 1nhsA1 GLU 199 HG3 -0.04 0.13 0.10 -0.04 2.34 2.48 1nhsA1 GLU 200 H -0.07 0.51 -0.15 -0.55 8.60 8.34 1nhsA1 GLU 200 HA -0.02 0.02 0.39 -0.75 4.29 3.93 1nhsA1 GLU 200 HB2 0.07 -0.01 0.07 -0.04 2.09 2.17 1nhsA1 GLU 200 HB3 0.02 0.09 0.11 -0.04 1.99 2.16 1nhsA1 GLU 200 HG2 0.33 -0.02 -0.04 -0.04 2.34 2.58 1nhsA1 GLU 200 HG3 -0.02 0.05 -0.19 -0.04 2.34 2.14 1nhsA1 MET 201 H -0.03 0.56 -0.17 -0.55 8.47 8.28 1nhsA1 MET 201 HA -0.15 0.02 0.34 -0.75 4.52 3.98 1nhsA1 MET 201 HB2 -0.00 0.09 0.14 -0.04 2.15 2.34 1nhsA1 MET 201 HB3 0.04 -0.03 -0.07 -0.04 2.03 1.93 1nhsA1 MET 201 HG2 0.27 -0.03 -0.06 -0.04 2.63 2.78 1nhsA1 MET 201 HG3 0.10 0.13 0.00 -0.04 2.56 2.75 1nhsA1 MET 201 HE3 -0.00 -0.02 -0.22 -0.04 2.10 1.81 1nhsA1 GLU 202 H -0.05 0.59 -0.03 -0.55 8.60 8.56 1nhsA1 GLU 202 HA -0.04 0.22 0.48 -0.75 4.29 4.20 1nhsA1 GLU 202 HB2 -0.03 0.04 0.19 -0.04 2.09 2.24 1nhsA1 GLU 202 HB3 -0.02 -0.07 0.12 -0.04 1.99 1.98 1nhsA1 GLU 202 HG2 -0.02 0.21 0.19 -0.04 2.34 2.68 1nhsA1 GLU 202 HG3 -0.03 0.13 0.13 -0.04 2.34 2.53 1nhsA1 ALA 203 H -0.09 0.44 -0.36 -0.55 8.40 7.84 1nhsA1 ALA 203 HA -0.06 -0.01 0.39 -0.75 4.34 3.91 1nhsA1 ALA 203 HB3 -0.08 0.02 0.11 -0.04 1.41 1.43 1nhsA1 ASN 204 H -0.20 0.47 -0.55 -0.55 8.53 7.70 1nhsA1 ASN 204 HA -0.15 0.14 0.81 -0.75 4.76 4.81 1nhsA1 ASN 204 HB2 -0.73 0.05 0.13 -0.04 2.88 2.29 1nhsA1 ASN 204 HB3 -0.37 -0.01 0.17 -0.04 2.79 2.54 1nhsA1 ASN 204 HD21 -0.18 -0.08 -0.03 -0.04 7.03 6.70 1nhsA1 ASN 204 HD22 -0.14 0.07 0.02 -0.04 7.74 7.65 1nhsA1 ASN 205 H -0.06 0.26 -0.36 -0.55 8.53 7.83 1nhsA1 ASN 205 HA -0.02 0.06 0.33 -0.75 4.76 4.38 1nhsA1 ASN 205 HB2 0.01 -0.09 0.18 -0.04 2.88 2.94 1nhsA1 ASN 205 HB3 -0.01 -0.03 0.07 -0.04 2.79 2.79 1nhsA1 ASN 205 HD21 0.03 0.10 -0.07 -0.04 7.03 7.05 1nhsA1 ASN 205 HD22 0.03 -0.14 0.27 -0.04 7.74 7.86 1nhsA1 ILE 206 H -0.02 0.33 -0.10 -0.55 8.25 7.91 1nhsA1 ILE 206 HA 0.02 0.26 0.82 -0.75 4.18 4.53 1nhsA1 ILE 206 HB 0.02 -0.05 -0.15 -0.04 1.89 1.67 1nhsA1 ILE 206 HG12 0.10 0.04 -0.03 -0.04 1.49 1.56 1nhsA1 ILE 206 HG13 0.08 0.26 -0.31 -0.04 1.21 1.21 1nhsA1 ILE 206 HG23 0.03 -0.05 -0.29 -0.04 0.93 0.58 1nhsA1 ILE 206 HD13 0.27 -0.05 -0.16 -0.04 0.88 0.90 1nhsA1 THR 207 H -0.00 0.66 0.30 -0.55 8.28 8.69 1nhsA1 THR 207 HA -0.01 0.11 0.82 -0.75 4.39 4.56 1nhsA1 THR 207 HB -0.01 -0.02 0.16 -0.04 4.32 4.40 1nhsA1 THR 207 HG23 0.03 -0.02 -0.16 -0.04 1.22 1.03 1nhsA1 ILE 208 H -0.01 0.23 0.08 -0.55 8.25 8.00 1nhsA1 ILE 208 HA -0.04 0.16 0.85 -0.75 4.18 4.40 1nhsA1 ILE 208 HB -0.02 0.01 0.13 -0.04 1.89 1.97 1nhsA1 ILE 208 HG12 -0.01 -0.07 -0.08 -0.04 1.49 1.29 1nhsA1 ILE 208 HG13 -0.01 0.03 -0.21 -0.04 1.21 0.98 1nhsA1 ILE 208 HG23 -0.02 -0.03 -0.18 -0.04 0.93 0.65 1nhsA1 ILE 208 HD13 -0.01 0.01 -0.20 -0.04 0.88 0.65 1nhsA1 ALA 209 H -0.09 0.84 0.22 -0.55 8.40 8.82 1nhsA1 ALA 209 HA -0.00 0.15 0.82 -0.75 4.34 4.56 1nhsA1 ALA 209 HB3 -0.11 -0.01 0.03 -0.04 1.41 1.29 1nhsA1 THR 210 H -0.01 0.21 -0.02 -0.55 8.28 7.91 1nhsA1 THR 210 HA -0.03 0.10 0.86 -0.75 4.39 4.58 1nhsA1 THR 210 HB -0.02 0.07 0.03 -0.04 4.32 4.36 1nhsA1 THR 210 HG23 -0.02 -0.01 -0.34 -0.04 1.22 0.80 1nhsA1 GLY 211 H -0.02 0.25 -0.18 -0.55 8.43 7.94 1nhsA1 GLY 211 HA2 -0.01 0.20 0.29 -0.51 4.01 3.98 1nhsA1 GLY 211 HA3 -0.01 0.02 0.36 -0.51 4.01 3.87 1nhsA1 GLU 212 H -0.01 0.48 -0.13 -0.55 8.60 8.39 1nhsA1 GLU 212 HA 0.01 0.18 0.91 -0.75 4.29 4.64 1nhsA1 GLU 212 HB2 0.01 0.02 -0.16 -0.04 2.09 1.92 1nhsA1 GLU 212 HB3 0.05 -0.12 -0.14 -0.04 1.99 1.74 1nhsA1 GLU 212 HG2 0.04 0.03 -0.13 -0.04 2.34 2.24 1nhsA1 GLU 212 HG3 0.03 0.21 -0.60 -0.04 2.34 1.94 1nhsA1 THR 213 H 0.00 0.16 0.10 -0.55 8.28 7.99 1nhsA1 THR 213 HA -0.02 0.09 0.75 -0.75 4.39 4.46 1nhsA1 THR 213 HB -0.01 -0.04 0.11 -0.04 4.32 4.34 1nhsA1 THR 213 HG23 -0.01 0.05 -0.10 -0.04 1.22 1.11 1nhsA1 VAL 214 H -0.03 0.12 0.05 -0.55 8.24 7.83 1nhsA1 VAL 214 HA -0.04 0.07 0.56 -0.75 4.13 3.97 1nhsA1 VAL 214 HB -0.08 -0.04 0.05 -0.04 2.12 2.01 1nhsA1 VAL 214 HG13 -0.25 0.02 -0.23 -0.04 0.97 0.47 1nhsA1 VAL 214 HG23 -0.04 -0.00 -0.14 -0.04 0.95 0.73 1nhsA1 GLU 215 H -0.06 0.63 0.46 -0.55 8.60 9.08 1nhsA1 GLU 215 HA -0.06 0.15 0.87 -0.75 4.29 4.50 1nhsA1 GLU 215 HB2 -0.04 0.07 -0.06 -0.04 2.09 2.02 1nhsA1 GLU 215 HB3 -0.03 -0.01 -0.05 -0.04 1.99 1.85 1nhsA1 GLU 215 HG2 -0.02 0.02 -0.15 -0.04 2.34 2.15 1nhsA1 GLU 215 HG3 -0.03 0.00 -0.31 -0.04 2.34 1.97 1nhsA1 ARG 216 H -0.12 0.39 0.28 -0.55 8.46 8.46 1nhsA1 ARG 216 HA -0.17 0.16 0.55 -0.75 4.34 4.12 1nhsA1 ARG 216 HB2 -0.01 0.05 0.11 -0.04 1.90 2.01 1nhsA1 ARG 216 HB3 -0.04 0.01 -0.39 -0.04 1.80 1.33 1nhsA1 ARG 216 HG2 -0.02 -0.12 -0.18 -0.04 1.67 1.30 1nhsA1 ARG 216 HG3 0.01 0.12 -0.47 -0.04 1.67 1.29 1nhsA1 ARG 216 HD2 0.00 -0.03 -0.14 -0.04 3.22 3.02 1nhsA1 ARG 216 HD3 0.00 0.00 -0.09 -0.04 3.22 3.09 1nhsA1 TYR 217 H 0.04 0.71 0.28 -0.55 8.29 8.77 1nhsA1 TYR 217 HA 0.01 0.17 0.97 -0.75 4.56 4.96 1nhsA1 TYR 217 HB2 0.01 -0.07 0.06 -0.04 3.06 3.02 1nhsA1 TYR 217 HB3 0.01 0.04 0.05 -0.04 2.98 3.04 1nhsA1 TYR 217 HD2 0.01 -0.00 -0.22 -0.04 7.15 6.89 1nhsA1 TYR 217 HE2 0.01 0.01 -0.07 -0.04 6.85 6.75 1nhsA1 GLU 218 H 0.12 0.64 0.31 -0.55 8.60 9.12 1nhsA1 GLU 218 HA 0.06 0.20 0.89 -0.75 4.29 4.69 1nhsA1 GLU 218 HB2 0.04 -0.04 -0.02 -0.04 2.09 2.03 1nhsA1 GLU 218 HB3 0.03 -0.00 -0.04 -0.04 1.99 1.94 1nhsA1 GLU 218 HG2 0.03 0.03 -0.05 -0.04 2.34 2.31 1nhsA1 GLU 218 HG3 0.03 -0.01 -0.42 -0.04 2.34 1.89 1nhsA1 GLY 219 H 0.03 0.23 0.13 -0.55 8.43 8.27 1nhsA1 GLY 219 HA2 0.02 0.00 0.33 -0.51 4.01 3.85 1nhsA1 GLY 219 HA3 0.02 0.27 0.62 -0.51 4.01 4.41 1nhsA1 ASP 220 H 0.01 0.24 0.10 -0.55 8.40 8.21 1nhsA1 ASP 220 HA 0.01 0.11 0.83 -0.75 4.63 4.83 1nhsA1 ASP 220 HB2 0.01 -0.02 0.15 -0.04 2.71 2.81 1nhsA1 ASP 220 HB3 0.01 0.03 0.23 -0.04 2.70 2.93 1nhsA1 GLY 221 H 0.01 0.24 0.05 -0.55 8.43 8.19 1nhsA1 GLY 221 HA2 0.01 0.00 0.39 -0.51 4.01 3.91 1nhsA1 GLY 221 HA3 0.01 0.11 0.44 -0.51 4.01 4.06 1nhsA1 ARG 222 H 0.00 0.51 -0.32 -0.55 8.46 8.11 1nhsA1 ARG 222 HA -0.00 -0.01 0.79 -0.75 4.34 4.36 1nhsA1 ARG 222 HB2 -0.02 0.18 0.02 -0.04 1.90 2.04 1nhsA1 ARG 222 HB3 0.00 -0.09 0.01 -0.04 1.80 1.68 1nhsA1 ARG 222 HG2 -0.00 -0.01 0.00 -0.04 1.67 1.61 1nhsA1 ARG 222 HG3 0.00 -0.02 0.06 -0.04 1.67 1.67 1nhsA1 ARG 222 HD2 -0.00 -0.14 -0.15 -0.04 3.22 2.89 1nhsA1 ARG 222 HD3 -0.01 0.29 -0.12 -0.04 3.22 3.33 1nhsA1 VAL 223 H -0.04 0.64 0.04 -0.55 8.24 8.33 1nhsA1 VAL 223 HA 0.00 -0.03 0.34 -0.75 4.13 3.69 1nhsA1 VAL 223 HB -0.10 0.02 -0.12 -0.04 2.12 1.87 1nhsA1 VAL 223 HG13 -0.09 0.05 -0.26 -0.04 0.97 0.62 1nhsA1 VAL 223 HG23 0.01 -0.04 -0.09 -0.04 0.95 0.80 1nhsA1 GLN 224 H 0.03 0.44 0.51 -0.55 8.47 8.90 1nhsA1 GLN 224 HA 0.00 0.33 0.83 -0.75 4.36 4.77 1nhsA1 GLN 224 HB2 0.02 -0.08 0.13 -0.04 2.15 2.17 1nhsA1 GLN 224 HB3 0.01 -0.07 0.07 -0.04 2.02 1.99 1nhsA1 GLN 224 HG2 0.00 -0.00 0.10 -0.04 2.40 2.46 1nhsA1 GLN 224 HG3 0.00 0.29 -0.38 -0.04 2.39 2.26 1nhsA1 GLN 224 HE21 0.00 -0.03 0.10 -0.04 6.97 7.00 1nhsA1 GLN 224 HE22 0.00 0.09 0.02 -0.04 7.69 7.77 1nhsA1 LYS 225 H 0.06 0.40 0.43 -0.55 8.42 8.76 1nhsA1 LYS 225 HA 0.05 0.30 0.98 -0.75 4.32 4.90 1nhsA1 LYS 225 HB2 0.04 -0.12 -0.03 -0.04 1.87 1.71 1nhsA1 LYS 225 HB3 0.03 -0.01 -0.18 -0.04 1.79 1.60 1nhsA1 LYS 225 HG2 0.02 0.06 -0.38 -0.04 1.46 1.12 1nhsA1 LYS 225 HG3 0.01 -0.04 -0.17 -0.04 1.46 1.21 1nhsA1 LYS 225 HD2 -0.00 -0.07 -0.25 -0.04 1.69 1.33 1nhsA1 LYS 225 HD3 0.02 0.09 -0.31 -0.04 1.68 1.44 1nhsA1 LYS 225 HE2 -0.00 0.02 -0.11 -0.04 2.99 2.86 1nhsA1 LYS 225 HE3 -0.02 -0.03 -0.13 -0.04 2.99 2.78 1nhsA1 VAL 226 H 0.11 0.67 0.29 -0.55 8.24 8.76 1nhsA1 VAL 226 HA 0.11 0.17 0.88 -0.75 4.13 4.53 1nhsA1 VAL 226 HB 0.15 -0.01 0.10 -0.04 2.12 2.32 1nhsA1 VAL 226 HG13 0.03 -0.01 -0.17 -0.04 0.97 0.78 1nhsA1 VAL 226 HG23 0.17 0.01 -0.15 -0.04 0.95 0.94 1nhsA1 VAL 227 H -0.02 0.71 0.30 -0.55 8.24 8.68 1nhsA1 VAL 227 HA 0.02 0.21 1.27 -0.75 4.13 4.88 1nhsA1 VAL 227 HB -0.02 0.10 0.06 -0.04 2.12 2.22 1nhsA1 VAL 227 HG13 0.00 0.00 -0.21 -0.04 0.97 0.73 1nhsA1 VAL 227 HG23 -0.02 0.00 -0.09 -0.04 0.95 0.80 1nhsA1 THR 228 H 0.03 0.85 0.36 -0.55 8.28 8.97 1nhsA1 THR 228 HA 0.00 0.10 1.02 -0.75 4.39 4.76 1nhsA1 THR 228 HB 0.05 -0.04 -0.09 -0.04 4.32 4.20 1nhsA1 THR 228 HG23 0.15 0.02 -0.32 -0.04 1.22 1.03 1nhsA1 ASP 229 H 0.01 0.37 0.26 -0.55 8.40 8.48 1nhsA1 ASP 229 HA -0.01 0.12 0.50 -0.75 4.63 4.48 1nhsA1 ASP 229 HB2 -0.00 0.05 0.11 -0.04 2.71 2.82 1nhsA1 ASP 229 HB3 -0.01 0.02 0.15 -0.04 2.70 2.83 1nhsA1 LYS 230 H 0.02 -0.07 -0.25 -0.55 8.42 7.57 1nhsA1 LYS 230 HA -0.01 0.25 0.73 -0.75 4.32 4.54 1nhsA1 LYS 230 HB2 0.04 -0.03 -0.08 -0.04 1.87 1.76 1nhsA1 LYS 230 HB3 0.01 0.04 0.04 -0.04 1.79 1.84 1nhsA1 LYS 230 HG2 0.01 -0.18 -0.06 -0.04 1.46 1.19 1nhsA1 LYS 230 HG3 0.02 0.12 -0.02 -0.04 1.46 1.53 1nhsA1 LYS 230 HD2 0.00 0.01 -0.00 -0.04 1.69 1.66 1nhsA1 LYS 230 HD3 0.00 0.03 -0.10 -0.04 1.68 1.57 1nhsA1 LYS 230 HE2 0.00 -0.05 0.01 -0.04 2.99 2.91 1nhsA1 LYS 230 HE3 0.01 0.12 0.03 -0.04 2.99 3.11 1nhsA1 ASN 231 H -0.01 0.11 -0.09 -0.55 8.53 7.99 1nhsA1 ASN 231 HA -0.13 0.17 0.65 -0.75 4.76 4.69 1nhsA1 ASN 231 HB2 -0.04 -0.08 -0.56 -0.04 2.88 2.16 1nhsA1 ASN 231 HB3 -0.56 -0.01 -0.23 -0.04 2.79 1.95 1nhsA1 ASN 231 HD21 -0.08 -0.01 0.01 -0.04 7.03 6.91 1nhsA1 ASN 231 HD22 -0.03 -0.02 -0.12 -0.04 7.74 7.52 1nhsA1 ALA 232 H -0.35 0.31 0.19 -0.55 8.40 8.00 1nhsA1 ALA 232 HA -0.09 0.20 1.08 -0.75 4.34 4.78 1nhsA1 ALA 232 HB3 -0.08 0.00 -0.02 -0.04 1.41 1.27 1nhsA1 TYR 233 H 0.10 0.65 0.31 -0.55 8.29 8.79 1nhsA1 TYR 233 HA -0.00 0.16 0.97 -0.75 4.56 4.93 1nhsA1 TYR 233 HB2 -0.00 -0.05 0.04 -0.04 3.06 3.00 1nhsA1 TYR 233 HB3 -0.01 0.12 -0.03 -0.04 2.98 3.02 1nhsA1 TYR 233 HD2 -0.01 0.07 -0.13 -0.04 7.15 7.04 1nhsA1 TYR 233 HE2 -0.01 -0.03 -0.18 -0.04 6.85 6.59 1nhsA1 ASP 234 H 0.06 0.12 0.14 -0.55 8.40 8.17 1nhsA1 ASP 234 HA 0.04 0.23 0.68 -0.75 4.63 4.82 1nhsA1 ASP 234 HB2 0.03 -0.03 0.09 -0.04 2.71 2.76 1nhsA1 ASP 234 HB3 0.02 0.06 0.04 -0.04 2.70 2.77 1nhsA1 ALA 235 H 0.02 0.63 0.03 -0.55 8.40 8.54 1nhsA1 ALA 235 HA -0.01 0.12 0.61 -0.75 4.34 4.31 1nhsA1 ALA 235 HB3 0.01 -0.00 -0.34 -0.04 1.41 1.03 1nhsA1 ASP 236 H -0.05 0.74 0.33 -0.55 8.40 8.86 1nhsA1 ASP 236 HA -0.04 0.23 0.89 -0.75 4.63 4.95 1nhsA1 ASP 236 HB2 -0.06 0.05 0.23 -0.04 2.71 2.90 1nhsA1 ASP 236 HB3 -0.05 0.04 0.17 -0.04 2.70 2.82 1nhsA1 LEU 237 H -0.12 0.26 0.23 -0.55 8.37 8.19 1nhsA1 LEU 237 HA -0.25 0.26 0.71 -0.75 4.35 4.32 1nhsA1 LEU 237 HB2 -0.24 0.02 -0.21 -0.04 1.64 1.18 1nhsA1 LEU 237 HB3 -0.35 -0.08 0.02 -0.04 1.64 1.19 1nhsA1 LEU 237 HG -0.35 0.02 -0.01 -0.04 1.64 1.26 1nhsA1 LEU 237 HD13 -0.56 -0.01 -0.17 -0.04 0.93 0.15 1nhsA1 LEU 237 HD23 -0.76 0.01 0.02 -0.04 0.89 0.12 1nhsA1 VAL 238 H -0.22 0.62 0.36 -0.55 8.24 8.45 1nhsA1 VAL 238 HA -0.11 0.32 0.97 -0.75 4.13 4.55 1nhsA1 VAL 238 HB -0.16 -0.04 0.18 -0.04 2.12 2.06 1nhsA1 VAL 238 HG13 0.06 -0.02 -0.16 -0.04 0.97 0.81 1nhsA1 VAL 238 HG23 -0.00 0.00 -0.18 -0.04 0.95 0.73 1nhsA1 VAL 239 H -0.10 0.61 0.36 -0.55 8.24 8.56 1nhsA1 VAL 239 HA -0.08 0.22 0.84 -0.75 4.13 4.36 1nhsA1 VAL 239 HB -0.06 -0.06 0.10 -0.04 2.12 2.06 1nhsA1 VAL 239 HG13 0.00 -0.01 -0.26 -0.04 0.97 0.66 1nhsA1 VAL 239 HG23 -0.13 0.02 -0.20 -0.04 0.95 0.59 1nhsA1 VAL 240 H -0.10 0.72 0.28 -0.55 8.24 8.59 1nhsA1 VAL 240 HA 0.00 0.06 0.93 -0.75 4.13 4.37 1nhsA1 VAL 240 HB -0.04 0.03 0.21 -0.04 2.12 2.28 1nhsA1 VAL 240 HG13 0.07 -0.06 0.04 -0.04 0.97 0.98 1nhsA1 VAL 240 HG23 0.04 0.02 -0.07 -0.04 0.95 0.90 1nhsA1 ALA 241 H -0.01 0.80 0.24 -0.55 8.40 8.89 1nhsA1 ALA 241 HA 0.00 0.11 0.78 -0.75 4.34 4.47 1nhsA1 ALA 241 HB3 0.01 -0.01 -0.06 -0.04 1.41 1.32 1nhsA1 VAL 242 H 0.00 0.23 -0.02 -0.55 8.24 7.90 1nhsA1 VAL 242 HA -0.07 -0.00 0.65 -0.75 4.13 3.95 1nhsA1 VAL 242 HB -0.01 0.08 0.07 -0.04 2.12 2.21 1nhsA1 VAL 242 HG13 -0.39 0.00 -0.18 -0.04 0.97 0.36 1nhsA1 VAL 242 HG23 -0.06 0.01 -0.12 -0.04 0.95 0.74 1nhsA1 GLY 243 H 0.00 0.25 0.10 -0.55 8.43 8.24 1nhsA1 GLY 243 HA2 -0.01 0.01 0.33 -0.51 4.01 3.83 1nhsA1 GLY 243 HA3 -0.11 0.14 0.44 -0.51 4.01 3.97 1nhsA1 VAL 244 H 0.08 0.37 0.21 -0.55 8.24 8.34 1nhsA1 VAL 244 HA 0.14 0.25 0.87 -0.75 4.13 4.63 1nhsA1 VAL 244 HB 0.06 -0.13 -0.32 -0.04 2.12 1.69 1nhsA1 VAL 244 HG13 0.06 0.00 -0.17 -0.04 0.97 0.82 1nhsA1 VAL 244 HG23 0.08 0.01 -0.27 -0.04 0.95 0.74 1nhsA1 ARG 245 H 0.12 0.69 0.29 -0.55 8.46 9.00 1nhsA1 ARG 245 HA 0.12 0.22 0.87 -0.75 4.34 4.80 1nhsA1 ARG 245 HB2 0.05 -0.05 0.07 -0.04 1.90 1.92 1nhsA1 ARG 245 HB3 0.04 0.13 0.02 -0.04 1.80 1.96 1nhsA1 ARG 245 HG2 0.01 0.06 0.01 -0.04 1.67 1.72 1nhsA1 ARG 245 HG3 0.01 -0.11 -0.12 -0.04 1.67 1.41 1nhsA1 ARG 245 HD2 -0.03 0.02 -0.02 -0.04 3.22 3.15 1nhsA1 ARG 245 HD3 -0.17 0.03 -0.00 -0.04 3.22 3.04 1nhsA1 PRO 246 HA 0.08 0.07 0.61 -0.51 4.44 4.69 1nhsA1 PRO 246 HB2 0.06 0.11 -0.10 -0.04 2.28 2.30 1nhsA1 PRO 246 HB3 0.05 0.01 -0.00 -0.04 2.02 2.05 1nhsA1 PRO 246 HG2 0.05 -0.01 0.08 -0.04 2.03 2.11 1nhsA1 PRO 246 HG3 0.04 0.04 -0.21 -0.04 2.03 1.86 1nhsA1 PRO 246 HD2 0.07 0.13 0.27 -0.04 3.68 4.11 1nhsA1 PRO 246 HD3 0.06 0.12 0.07 -0.04 3.65 3.86 1nhsA1 ASN 247 H 0.12 0.69 0.15 -0.55 8.53 8.95 1nhsA1 ASN 247 HA 0.16 0.05 0.59 -0.75 4.76 4.80 1nhsA1 ASN 247 HB2 0.12 -0.06 -0.13 -0.04 2.88 2.78 1nhsA1 ASN 247 HB3 0.19 0.09 -0.14 -0.04 2.79 2.89 1nhsA1 ASN 247 HD21 0.01 0.00 -0.03 -0.04 7.03 6.97 1nhsA1 ASN 247 HD22 0.14 -0.00 -0.00 -0.04 7.74 7.84 1nhsA1 THR 248 H 0.12 0.39 -0.08 -0.55 8.28 8.16 1nhsA1 THR 248 HA -0.12 0.19 0.82 -0.75 4.39 4.53 1nhsA1 THR 248 HB -0.12 -0.02 0.05 -0.04 4.32 4.19 1nhsA1 THR 248 HG23 0.01 -0.02 -0.25 -0.04 1.22 0.92 1nhsA1 ALA 249 H 0.17 0.12 0.09 -0.55 8.40 8.23 1nhsA1 ALA 249 HA 0.02 0.11 0.34 -0.75 4.34 4.05 1nhsA1 ALA 249 HB3 0.09 0.02 0.12 -0.04 1.41 1.61 1nhsA1 TRP 250 H 0.51 0.05 -0.23 -0.55 7.97 7.76 1nhsA1 TRP 250 HA -0.00 0.11 0.36 -0.75 4.62 4.33 1nhsA1 TRP 250 HB2 -0.01 0.16 0.11 -0.04 3.23 3.44 1nhsA1 TRP 250 HB3 -0.00 -0.06 0.05 -0.04 3.23 3.18 1nhsA1 TRP 250 HD1 0.01 -0.21 -0.27 -0.04 7.22 6.71 1nhsA1 TRP 250 HE1 0.01 0.31 -0.03 -0.04 10.20 10.45 1nhsA1 TRP 250 HE3 -0.01 0.16 -0.24 -0.04 7.59 7.46 1nhsA1 TRP 250 HZ2 0.01 -0.07 -0.04 -0.04 7.44 7.30 1nhsA1 TRP 250 HZ3 -0.03 -0.11 -0.44 -0.04 7.13 6.51 1nhsA1 TRP 250 HH2 -0.02 -0.06 -0.14 -0.04 7.19 6.93 1nhsA1 LEU 251 H -0.38 0.51 -0.71 -0.55 8.37 7.24 1nhsA1 LEU 251 HA -0.47 0.16 0.86 -0.75 4.35 4.15 1nhsA1 LEU 251 HB2 -0.46 0.21 0.04 -0.04 1.64 1.39 1nhsA1 LEU 251 HB3 -0.41 -0.11 0.08 -0.04 1.64 1.16 1nhsA1 LEU 251 HG -2.34 -0.07 -0.23 -0.04 1.64 -1.04 1nhsA1 LEU 251 HD13 -0.46 -0.02 -0.02 -0.04 0.93 0.40 1nhsA1 LEU 251 HD23 -0.96 0.01 -0.07 -0.04 0.89 -0.16 1nhsA1 LYS 252 H -0.10 0.49 0.02 -0.55 8.42 8.28 1nhsA1 LYS 252 HA -0.09 0.01 0.46 -0.75 4.32 3.96 1nhsA1 LYS 252 HB2 -0.03 0.16 0.27 -0.04 1.87 2.23 1nhsA1 LYS 252 HB3 -0.03 -0.01 0.08 -0.04 1.79 1.79 1nhsA1 LYS 252 HG2 -0.04 -0.03 0.09 -0.04 1.46 1.44 1nhsA1 LYS 252 HG3 -0.04 -0.01 0.06 -0.04 1.46 1.43 1nhsA1 LYS 252 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.64 1nhsA1 LYS 252 HD3 -0.02 -0.00 0.01 -0.04 1.68 1.63 1nhsA1 LYS 252 HE2 -0.00 0.06 0.08 -0.04 2.99 3.08 1nhsA1 LYS 252 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.95 1nhsA1 GLY 253 H -0.06 0.15 0.18 -0.55 8.43 8.15 1nhsA1 GLY 253 HA2 -0.04 -0.03 0.33 -0.51 4.01 3.76 1nhsA1 GLY 253 HA3 -0.03 0.15 0.55 -0.51 4.01 4.16 1nhsA1 THR 254 H -0.11 0.55 -0.35 -0.55 8.28 7.83 1nhsA1 THR 254 HA -0.06 0.12 0.84 -0.75 4.39 4.53 1nhsA1 THR 254 HB -0.18 0.04 0.15 -0.04 4.32 4.29 1nhsA1 THR 254 HG23 -0.09 -0.04 -0.02 -0.04 1.22 1.03 1nhsA1 LEU 255 H -0.14 0.45 0.22 -0.55 8.37 8.35 1nhsA1 LEU 255 HA -0.10 0.16 0.87 -0.75 4.35 4.52 1nhsA1 LEU 255 HB2 -0.16 0.01 -0.04 -0.04 1.64 1.41 1nhsA1 LEU 255 HB3 -0.12 -0.04 0.08 -0.04 1.64 1.53 1nhsA1 LEU 255 HG -0.18 -0.03 -0.19 -0.04 1.64 1.20 1nhsA1 LEU 255 HD13 -0.16 -0.00 -0.06 -0.04 0.93 0.66 1nhsA1 LEU 255 HD23 -0.10 0.04 -0.05 -0.04 0.89 0.74 1nhsA1 GLU 256 H -0.09 0.07 0.16 -0.55 8.60 8.19 1nhsA1 GLU 256 HA -0.09 0.06 0.59 -0.75 4.29 4.10 1nhsA1 GLU 256 HB2 -0.10 -0.06 0.21 -0.04 2.09 2.10 1nhsA1 GLU 256 HB3 -0.13 0.06 -0.01 -0.04 1.99 1.87 1nhsA1 GLU 256 HG2 -0.07 0.03 0.05 -0.04 2.34 2.30 1nhsA1 GLU 256 HG3 -0.07 -0.00 0.00 -0.04 2.34 2.23 1nhsA1 LEU 257 H -0.09 0.16 0.23 -0.55 8.37 8.12 1nhsA1 LEU 257 HA -0.10 0.16 0.82 -0.75 4.35 4.47 1nhsA1 LEU 257 HB2 -0.05 -0.05 -0.00 -0.04 1.64 1.50 1nhsA1 LEU 257 HB3 -0.03 0.02 -0.10 -0.04 1.64 1.48 1nhsA1 LEU 257 HG -0.10 0.11 -0.16 -0.04 1.64 1.45 1nhsA1 LEU 257 HD13 -0.07 0.00 -0.12 -0.04 0.93 0.69 1nhsA1 LEU 257 HD23 -0.11 0.03 -0.29 -0.04 0.89 0.48 1nhsA1 HIS 258 H 0.04 0.78 0.14 -0.55 8.41 8.83 1nhsA1 HIS 258 HA -0.02 0.17 0.65 -0.75 4.63 4.67 1nhsA1 HIS 258 HB2 -0.01 -0.10 0.05 -0.04 3.26 3.15 1nhsA1 HIS 258 HB3 -0.01 -0.05 0.06 -0.04 3.20 3.16 1nhsA1 HIS 258 HD2 -0.02 0.09 -0.49 -0.04 6.97 6.51 1nhsA1 HIS 258 HE1 -0.01 0.03 -0.05 -0.04 7.75 7.67 1nhsA1 PRO 259 HA 0.02 0.11 0.31 -0.51 4.44 4.38 1nhsA1 PRO 259 HB2 0.03 -0.00 0.05 -0.04 2.28 2.32 1nhsA1 PRO 259 HB3 0.02 0.05 0.10 -0.04 2.02 2.16 1nhsA1 PRO 259 HG2 0.04 0.06 0.09 -0.04 2.03 2.18 1nhsA1 PRO 259 HG3 0.03 0.08 0.08 -0.04 2.03 2.18 1nhsA1 PRO 259 HD2 0.11 0.08 0.19 -0.04 3.68 4.02 1nhsA1 PRO 259 HD3 0.10 0.19 0.23 -0.04 3.65 4.13 1nhsA1 ASN 260 H 0.06 0.04 -0.37 -0.55 8.53 7.72 1nhsA1 ASN 260 HA 0.03 0.20 0.61 -0.75 4.76 4.85 1nhsA1 ASN 260 HB2 0.03 0.02 0.15 -0.04 2.88 3.04 1nhsA1 ASN 260 HB3 0.02 0.02 0.04 -0.04 2.79 2.83 1nhsA1 ASN 260 HD21 -0.07 0.01 -0.05 -0.04 7.03 6.87 1nhsA1 ASN 260 HD22 -0.02 0.03 -0.01 -0.04 7.74 7.70 1nhsA1 GLY 261 H 0.04 0.70 -0.36 -0.55 8.43 8.27 1nhsA1 GLY 261 HA2 0.01 0.04 0.21 -0.51 4.01 3.76 1nhsA1 GLY 261 HA3 0.03 0.10 0.58 -0.51 4.01 4.21 1nhsA1 LEU 262 H 0.07 -0.05 -0.32 -0.55 8.37 7.52 1nhsA1 LEU 262 HA 0.05 0.16 0.45 -0.75 4.35 4.25 1nhsA1 LEU 262 HB2 0.05 -0.14 -0.04 -0.04 1.64 1.46 1nhsA1 LEU 262 HB3 0.12 0.07 -0.19 -0.04 1.64 1.59 1nhsA1 LEU 262 HG 0.01 0.04 -0.43 -0.04 1.64 1.22 1nhsA1 LEU 262 HD13 0.03 0.02 -0.14 -0.04 0.93 0.79 1nhsA1 LEU 262 HD23 -0.05 -0.03 -0.14 -0.04 0.89 0.63 1nhsA1 ILE 263 H 0.03 0.61 0.29 -0.55 8.25 8.63 1nhsA1 ILE 263 HA -0.05 0.10 0.53 -0.75 4.18 4.01 1nhsA1 ILE 263 HB 0.00 -0.03 0.01 -0.04 1.89 1.83 1nhsA1 ILE 263 HG12 -0.09 0.02 -0.03 -0.04 1.49 1.35 1nhsA1 ILE 263 HG13 -0.02 0.03 0.08 -0.04 1.21 1.26 1nhsA1 ILE 263 HG23 -0.06 0.04 -0.12 -0.04 0.93 0.75 1nhsA1 ILE 263 HD13 -0.03 -0.03 -0.05 -0.04 0.88 0.73 1nhsA1 LYS 264 H -0.13 0.56 0.24 -0.55 8.42 8.54 1nhsA1 LYS 264 HA -0.01 0.03 0.63 -0.75 4.32 4.22 1nhsA1 LYS 264 HB2 -0.15 -0.04 0.08 -0.04 1.87 1.72 1nhsA1 LYS 264 HB3 -0.13 0.03 -0.08 -0.04 1.79 1.56 1nhsA1 LYS 264 HG2 -1.27 -0.04 -0.20 -0.04 1.46 -0.09 1nhsA1 LYS 264 HG3 -0.40 0.00 -0.48 -0.04 1.46 0.54 1nhsA1 LYS 264 HD2 -0.16 -0.01 -0.09 -0.04 1.69 1.39 1nhsA1 LYS 264 HD3 -0.23 -0.00 -0.09 -0.04 1.68 1.32 1nhsA1 LYS 264 HE2 -0.17 -0.04 -0.12 -0.04 2.99 2.61 1nhsA1 LYS 264 HE3 -0.11 -0.01 -0.05 -0.04 2.99 2.77 1nhsA1 THR 265 H 0.05 0.19 0.19 -0.55 8.28 8.16 1nhsA1 THR 265 HA -0.01 0.43 0.79 -0.75 4.39 4.85 1nhsA1 THR 265 HB 0.02 -0.05 -0.05 -0.04 4.32 4.21 1nhsA1 THR 265 HG23 0.00 0.03 -0.36 -0.04 1.22 0.85 1nhsA1 ASP 266 H 0.03 0.36 0.14 -0.55 8.40 8.39 1nhsA1 ASP 266 HA 0.02 0.23 0.91 -0.75 4.63 5.04 1nhsA1 ASP 266 HB2 0.07 -0.08 0.19 -0.04 2.71 2.85 1nhsA1 ASP 266 HB3 0.05 0.12 0.02 -0.04 2.70 2.85 1nhsA1 GLU 267 H -0.06 0.21 0.15 -0.55 8.60 8.36 1nhsA1 GLU 267 HA -0.05 0.10 0.34 -0.75 4.29 3.93 1nhsA1 GLU 267 HB2 -0.17 -0.02 0.21 -0.04 2.09 2.07 1nhsA1 GLU 267 HB3 -0.12 0.04 0.13 -0.04 1.99 2.01 1nhsA1 GLU 267 HG2 -1.23 0.03 -0.16 -0.04 2.34 0.94 1nhsA1 GLU 267 HG3 -0.48 0.06 -0.00 -0.04 2.34 1.87 1nhsA1 TYR 268 H 0.10 0.02 -0.35 -0.55 8.29 7.50 1nhsA1 TYR 268 HA 0.21 0.31 0.87 -0.75 4.56 5.19 1nhsA1 TYR 268 HB2 0.13 -0.05 0.01 -0.04 3.06 3.12 1nhsA1 TYR 268 HB3 0.20 0.12 0.16 -0.04 2.98 3.42 1nhsA1 TYR 268 HD2 0.12 0.03 -0.12 -0.04 7.15 7.13 1nhsA1 TYR 268 HE2 0.08 0.02 -0.24 -0.04 6.85 6.67 1nhsA1 MET 269 H 0.11 0.41 -0.22 -0.55 8.47 8.22 1nhsA1 MET 269 HA 0.08 0.08 0.31 -0.75 4.52 4.23 1nhsA1 MET 269 HB2 0.39 0.20 0.10 -0.04 2.15 2.80 1nhsA1 MET 269 HB3 0.19 -0.01 0.15 -0.04 2.03 2.31 1nhsA1 MET 269 HG2 0.20 0.02 -0.58 -0.04 2.63 2.23 1nhsA1 MET 269 HG3 0.15 0.07 -0.19 -0.04 2.56 2.55 1nhsA1 MET 269 HE3 -0.21 0.04 -0.03 -0.04 2.10 1.86 1nhsA1 ARG 270 H 0.14 -0.11 -0.37 -0.55 8.46 7.56 1nhsA1 ARG 270 HA -0.44 0.17 0.60 -0.75 4.34 3.92 1nhsA1 ARG 270 HB2 -0.00 -0.20 0.06 -0.04 1.90 1.72 1nhsA1 ARG 270 HB3 -0.19 0.21 0.02 -0.04 1.80 1.79 1nhsA1 ARG 270 HG2 -0.29 0.05 -0.03 -0.04 1.67 1.36 1nhsA1 ARG 270 HG3 -0.00 0.11 -0.13 -0.04 1.67 1.61 1nhsA1 ARG 270 HD2 0.22 -0.04 -0.05 -0.04 3.22 3.30 1nhsA1 ARG 270 HD3 0.10 -0.12 -0.02 -0.04 3.22 3.14 1nhsA1 THR 271 H -0.24 0.61 0.39 -0.55 8.28 8.48 1nhsA1 THR 271 HA -0.07 0.33 0.78 -0.75 4.39 4.68 1nhsA1 THR 271 HB -0.10 -0.15 0.22 -0.04 4.32 4.26 1nhsA1 THR 271 HG23 -0.07 0.00 -0.16 -0.04 1.22 0.95 1nhsA1 SER 272 H -0.09 0.08 0.22 -0.55 8.46 8.12 1nhsA1 SER 272 HA -0.06 0.12 0.53 -0.75 4.49 4.32 1nhsA1 SER 272 HB2 -0.06 0.05 0.14 -0.04 3.95 4.04 1nhsA1 SER 272 HB3 -0.08 0.01 0.18 -0.04 3.93 4.00 1nhsA1 GLU 273 H -0.10 0.02 -0.24 -0.55 8.60 7.73 1nhsA1 GLU 273 HA -0.06 0.22 0.87 -0.75 4.29 4.56 1nhsA1 GLU 273 HB2 -0.09 -0.07 0.02 -0.04 2.09 1.91 1nhsA1 GLU 273 HB3 -0.07 0.10 0.00 -0.04 1.99 1.99 1nhsA1 GLU 273 HG2 -0.08 -0.20 0.00 -0.04 2.34 2.02 1nhsA1 GLU 273 HG3 -0.06 0.06 0.04 -0.04 2.34 2.33 1nhsA1 PRO 274 HA -0.08 0.01 0.42 -0.51 4.44 4.28 1nhsA1 PRO 274 HB2 0.05 0.09 0.06 -0.04 2.28 2.44 1nhsA1 PRO 274 HB3 0.02 0.02 0.12 -0.04 2.02 2.14 1nhsA1 PRO 274 HG2 0.02 0.03 0.10 -0.04 2.03 2.14 1nhsA1 PRO 274 HG3 -0.01 0.04 0.10 -0.04 2.03 2.11 1nhsA1 PRO 274 HD2 -0.04 0.13 0.15 -0.04 3.68 3.89 1nhsA1 PRO 274 HD3 -0.04 0.11 0.28 -0.04 3.65 3.97 1nhsA1 ASP 275 H -0.09 0.13 0.20 -0.55 8.40 8.09 1nhsA1 ASP 275 HA 0.11 0.06 0.37 -0.75 4.63 4.42 1nhsA1 ASP 275 HB2 0.07 0.19 0.00 -0.04 2.71 2.93 1nhsA1 ASP 275 HB3 0.26 0.07 0.37 -0.04 2.70 3.35 1nhsA1 VAL 276 H -0.22 0.36 -0.24 -0.55 8.24 7.59 1nhsA1 VAL 276 HA 0.01 0.36 1.00 -0.75 4.13 4.75 1nhsA1 VAL 276 HB -0.11 -0.00 0.02 -0.04 2.12 1.99 1nhsA1 VAL 276 HG13 -0.09 0.05 -0.17 -0.04 0.97 0.73 1nhsA1 VAL 276 HG23 -0.08 -0.04 -0.15 -0.04 0.95 0.64 1nhsA1 PHE 277 H 0.21 0.66 0.41 -0.55 8.34 9.07 1nhsA1 PHE 277 HA 0.01 0.23 0.94 -0.75 4.62 5.05 1nhsA1 PHE 277 HB2 0.01 -0.08 0.13 -0.04 3.15 3.16 1nhsA1 PHE 277 HB3 0.03 0.02 0.03 -0.04 3.06 3.10 1nhsA1 PHE 277 HD2 0.03 0.07 -0.18 -0.04 7.28 7.16 1nhsA1 PHE 277 HE2 0.05 0.05 -0.11 -0.04 7.38 7.33 1nhsA1 PHE 277 HZ 0.03 0.18 -0.10 -0.04 7.32 7.39 1nhsA1 ALA 278 H 0.10 0.63 0.29 -0.55 8.40 8.87 1nhsA1 ALA 278 HA 0.08 0.26 1.02 -0.75 4.34 4.95 1nhsA1 ALA 278 HB3 0.01 -0.01 -0.08 -0.04 1.41 1.29 1nhsA1 VAL 279 H 0.07 0.44 0.33 -0.55 8.24 8.53 1nhsA1 VAL 279 HA 0.01 0.09 0.61 -0.75 4.13 4.09 1nhsA1 VAL 279 HB 0.09 0.09 -0.24 -0.04 2.12 2.01 1nhsA1 VAL 279 HG13 0.08 -0.04 -0.14 -0.04 0.97 0.83 1nhsA1 VAL 279 HG23 0.06 0.05 -0.40 -0.04 0.95 0.62 1nhsA1 GLY 280 H 0.00 0.19 0.09 -0.55 8.43 8.17 1nhsA1 GLY 280 HA2 0.05 -0.03 0.30 -0.51 4.01 3.81 1nhsA1 GLY 280 HA3 0.08 -0.00 0.36 -0.51 4.01 3.94 1nhsA1 ASP 281 H 0.07 0.06 0.13 -0.55 8.40 8.11 1nhsA1 ASP 281 HA 0.03 0.09 0.27 -0.75 4.63 4.26 1nhsA1 ASP 281 HB2 0.08 -0.11 0.02 -0.04 2.71 2.66 1nhsA1 ASP 281 HB3 0.06 0.10 -0.14 -0.04 2.70 2.68 1nhsA1 ALA 282 H 0.06 0.02 -0.39 -0.55 8.40 7.55 1nhsA1 ALA 282 HA 0.05 0.12 0.52 -0.75 4.34 4.27 1nhsA1 ALA 282 HB3 0.07 0.06 0.05 -0.04 1.41 1.54 1nhsA1 THR 283 H 0.02 0.36 -0.48 -0.55 8.28 7.63 1nhsA1 THR 283 HA 0.03 0.22 0.80 -0.75 4.39 4.68 1nhsA1 THR 283 HB -0.00 0.08 0.00 -0.04 4.32 4.36 1nhsA1 THR 283 HG23 0.02 0.03 -0.55 -0.04 1.22 0.68 1nhsA1 LEU 284 H 0.00 0.23 0.08 -0.55 8.37 8.14 1nhsA1 LEU 284 HA -0.05 0.08 0.50 -0.75 4.35 4.12 1nhsA1 LEU 284 HB2 -0.02 0.04 -0.05 -0.04 1.64 1.57 1nhsA1 LEU 284 HB3 -0.05 -0.04 -0.20 -0.04 1.64 1.30 1nhsA1 LEU 284 HG -0.20 0.05 -0.16 -0.04 1.64 1.29 1nhsA1 LEU 284 HD13 -0.14 -0.00 -0.32 -0.04 0.93 0.42 1nhsA1 LEU 284 HD23 -0.16 -0.00 -0.21 -0.04 0.89 0.48 1nhsA1 ILE 285 H -0.03 0.64 0.31 -0.55 8.25 8.62 1nhsA1 ILE 285 HA -0.08 0.14 0.74 -0.75 4.18 4.23 1nhsA1 ILE 285 HB -0.08 -0.01 -0.23 -0.04 1.89 1.54 1nhsA1 ILE 285 HG12 0.11 0.09 0.01 -0.04 1.49 1.65 1nhsA1 ILE 285 HG13 -0.33 0.06 0.09 -0.04 1.21 0.99 1nhsA1 ILE 285 HG23 0.02 0.02 -0.06 -0.04 0.93 0.87 1nhsA1 ILE 285 HD13 -0.07 -0.03 -0.02 -0.04 0.88 0.72 1nhsA1 LYS 286 H 0.08 0.15 0.11 -0.55 8.42 8.21 1nhsA1 LYS 286 HA 0.07 0.18 0.55 -0.75 4.32 4.37 1nhsA1 LYS 286 HB2 0.09 0.03 0.07 -0.04 1.87 2.01 1nhsA1 LYS 286 HB3 0.19 -0.12 0.12 -0.04 1.79 1.94 1nhsA1 LYS 286 HG2 0.03 -0.05 -0.29 -0.04 1.46 1.11 1nhsA1 LYS 286 HG3 0.03 0.05 -0.13 -0.04 1.46 1.36 1nhsA1 LYS 286 HD2 0.02 -0.06 -0.05 -0.04 1.69 1.57 1nhsA1 LYS 286 HD3 0.01 0.06 -0.23 -0.04 1.68 1.48 1nhsA1 LYS 286 HE2 -0.01 -0.03 -0.09 -0.04 2.99 2.82 1nhsA1 LYS 286 HE3 -0.03 0.01 -0.06 -0.04 2.99 2.87 1nhsA1 TYR 287 H 0.16 0.89 0.39 -0.55 8.29 9.17 1nhsA1 TYR 287 HA 0.01 0.12 0.77 -0.75 4.56 4.70 1nhsA1 TYR 287 HB2 -0.01 -0.01 -0.03 -0.04 3.06 2.97 1nhsA1 TYR 287 HB3 -0.01 0.04 0.10 -0.04 2.98 3.06 1nhsA1 TYR 287 HD2 -0.01 -0.01 -0.15 -0.04 7.15 6.94 1nhsA1 TYR 287 HE2 -0.02 0.05 -0.26 -0.04 6.85 6.59 1nhsA1 ASN 288 H -0.08 0.51 0.24 -0.55 8.53 8.66 1nhsA1 ASN 288 HA -0.08 0.05 0.36 -0.75 4.76 4.34 1nhsA1 ASN 288 HB2 -0.12 -0.04 -0.01 -0.04 2.88 2.67 1nhsA1 ASN 288 HB3 -0.09 0.09 -0.05 -0.04 2.79 2.70 1nhsA1 ASN 288 HD21 -0.09 0.41 0.02 -0.04 7.03 7.33 1nhsA1 ASN 288 HD22 -0.07 -0.13 -0.22 -0.04 7.74 7.28 1nhsA1 PRO 289 HA -0.17 0.14 0.42 -0.51 4.44 4.32 1nhsA1 PRO 289 HB2 -0.60 -0.04 0.04 -0.04 2.28 1.64 1nhsA1 PRO 289 HB3 -0.20 0.13 0.24 -0.04 2.02 2.15 1nhsA1 PRO 289 HG2 -0.47 -0.02 0.19 -0.04 2.03 1.69 1nhsA1 PRO 289 HG3 -0.24 0.07 0.14 -0.04 2.03 1.96 1nhsA1 PRO 289 HD2 -1.46 0.01 -0.01 -0.04 3.68 2.18 1nhsA1 PRO 289 HD3 -0.37 0.11 0.23 -0.04 3.65 3.57 1nhsA1 ALA 290 H -0.30 0.15 -0.40 -0.55 8.40 7.30 1nhsA1 ALA 290 HA -0.03 0.26 0.94 -0.75 4.34 4.76 1nhsA1 ALA 290 HB3 0.13 -0.02 -0.06 -0.04 1.41 1.41 1nhsA1 ASP 291 H -0.06 0.31 -0.08 -0.55 8.40 8.02 1nhsA1 ASP 291 HA -0.01 -0.00 0.31 -0.75 4.63 4.18 1nhsA1 ASP 291 HB2 -0.01 -0.01 -0.31 -0.04 2.71 2.34 1nhsA1 ASP 291 HB3 0.00 0.00 0.21 -0.04 2.70 2.88 1nhsA1 THR 292 H 0.08 0.27 -0.03 -0.55 8.28 8.06 1nhsA1 THR 292 HA 0.03 0.16 0.77 -0.75 4.39 4.59 1nhsA1 THR 292 HB 0.05 0.25 -0.31 -0.04 4.32 4.26 1nhsA1 THR 292 HG23 0.12 -0.04 -0.27 -0.04 1.22 1.00 1nhsA1 GLU 293 H 0.01 0.24 0.15 -0.55 8.60 8.46 1nhsA1 GLU 293 HA 0.03 0.22 0.69 -0.75 4.29 4.48 1nhsA1 GLU 293 HB2 -0.04 -0.01 -0.00 -0.04 2.09 2.00 1nhsA1 GLU 293 HB3 -0.02 -0.04 -0.17 -0.04 1.99 1.72 1nhsA1 GLU 293 HG2 0.01 -0.00 -0.03 -0.04 2.34 2.28 1nhsA1 GLU 293 HG3 0.01 0.04 -0.07 -0.04 2.34 2.28 1nhsA1 VAL 294 H -0.03 0.59 0.33 -0.55 8.24 8.59 1nhsA1 VAL 294 HA -0.11 0.15 0.74 -0.75 4.13 4.16 1nhsA1 VAL 294 HB -0.25 -0.03 -0.09 -0.04 2.12 1.71 1nhsA1 VAL 294 HG13 -0.29 0.02 -0.13 -0.04 0.97 0.53 1nhsA1 VAL 294 HG23 -0.17 0.01 -0.33 -0.04 0.95 0.41 1nhsA1 ASN 295 H -0.11 0.20 0.10 -0.55 8.53 8.18 1nhsA1 ASN 295 HA -0.06 0.21 0.84 -0.75 4.76 5.00 1nhsA1 ASN 295 HB2 -0.06 0.03 0.01 -0.04 2.88 2.81 1nhsA1 ASN 295 HB3 -0.07 -0.04 0.17 -0.04 2.79 2.81 1nhsA1 ASN 295 HD21 -0.00 0.06 -0.01 -0.04 7.03 7.04 1nhsA1 ASN 295 HD22 -0.03 0.45 0.09 -0.04 7.74 8.21 1nhsA1 ILE 296 H -0.05 0.29 -0.00 -0.55 8.25 7.93 1nhsA1 ILE 296 HA -0.08 0.17 0.81 -0.75 4.18 4.33 1nhsA1 ILE 296 HB -0.03 -0.04 0.10 -0.04 1.89 1.88 1nhsA1 ILE 296 HG12 -0.22 0.09 -0.24 -0.04 1.49 1.09 1nhsA1 ILE 296 HG13 -0.15 -0.01 -0.58 -0.04 1.21 0.43 1nhsA1 ILE 296 HG23 -0.03 -0.02 -0.13 -0.04 0.93 0.70 1nhsA1 ILE 296 HD13 -0.13 -0.00 -0.16 -0.04 0.88 0.55 1nhsA1 ALA 297 H -0.03 0.24 -0.07 -0.55 8.40 7.99 1nhsA1 ALA 297 HA -0.00 0.07 0.38 -0.75 4.34 4.03 1nhsA1 ALA 297 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 1nhsA1 LEU 298 H -0.02 0.47 0.30 -0.55 8.37 8.57 1nhsA1 LEU 298 HA -0.07 0.22 0.94 -0.75 4.35 4.68 1nhsA1 LEU 298 HB2 -0.03 -0.02 0.04 -0.04 1.64 1.59 1nhsA1 LEU 298 HB3 -0.06 -0.08 0.05 -0.04 1.64 1.51 1nhsA1 LEU 298 HG -0.03 -0.05 -0.47 -0.04 1.64 1.04 1nhsA1 LEU 298 HD13 -0.00 0.05 -0.15 -0.04 0.93 0.79 1nhsA1 LEU 298 HD23 -0.14 0.04 -0.01 -0.04 0.89 0.74 1nhsA1 ALA 299 H -0.13 0.26 0.15 -0.55 8.40 8.13 1nhsA1 ALA 299 HA -0.24 -0.01 0.46 -0.75 4.34 3.79 1nhsA1 ALA 299 HB3 -0.66 0.05 0.10 -0.04 1.41 0.85 1nhsA1 THR 300 H -0.10 0.12 -0.17 -0.55 8.28 7.58 1nhsA1 THR 300 HA -0.04 0.13 0.39 -0.75 4.39 4.11 1nhsA1 THR 300 HB 0.01 0.08 0.00 -0.04 4.32 4.38 1nhsA1 THR 300 HG23 -0.03 0.02 0.03 -0.04 1.22 1.20 1nhsA1 ASN 301 H -0.01 0.09 -0.25 -0.55 8.53 7.82 1nhsA1 ASN 301 HA 0.08 0.11 0.40 -0.75 4.76 4.59 1nhsA1 ASN 301 HB2 -0.00 0.08 0.22 -0.04 2.88 3.13 1nhsA1 ASN 301 HB3 -0.01 0.05 0.04 -0.04 2.79 2.82 1nhsA1 ASN 301 HD21 0.03 -0.08 0.01 -0.04 7.03 6.94 1nhsA1 ASN 301 HD22 -0.00 0.50 0.18 -0.04 7.74 8.38 1nhsA1 ALA 302 H 0.00 0.35 -0.08 -0.55 8.40 8.12 1nhsA1 ALA 302 HA 0.03 -0.03 0.32 -0.75 4.34 3.90 1nhsA1 ALA 302 HB3 0.09 -0.02 0.06 -0.04 1.41 1.50 1nhsA1 ARG 303 H 0.04 0.45 -0.24 -0.55 8.46 8.16 1nhsA1 ARG 303 HA 0.11 0.10 0.38 -0.75 4.34 4.18 1nhsA1 ARG 303 HB2 0.04 0.09 0.14 -0.04 1.90 2.13 1nhsA1 ARG 303 HB3 0.07 0.03 0.02 -0.04 1.80 1.88 1nhsA1 ARG 303 HG2 0.17 0.10 0.05 -0.04 1.67 1.96 1nhsA1 ARG 303 HG3 0.08 -0.04 0.05 -0.04 1.67 1.72 1nhsA1 ARG 303 HD2 0.23 -0.13 -0.02 -0.04 3.22 3.26 1nhsA1 ARG 303 HD3 -0.02 -0.02 -0.07 -0.04 3.22 3.07 1nhsA1 LYS 304 H 0.11 0.42 -0.10 -0.55 8.42 8.30 1nhsA1 LYS 304 HA 0.23 0.07 0.40 -0.75 4.32 4.27 1nhsA1 LYS 304 HB2 0.29 0.03 0.17 -0.04 1.87 2.33 1nhsA1 LYS 304 HB3 0.42 0.02 0.03 -0.04 1.79 2.23 1nhsA1 LYS 304 HG2 0.16 0.02 0.02 -0.04 1.46 1.62 1nhsA1 LYS 304 HG3 0.12 0.02 0.08 -0.04 1.46 1.64 1nhsA1 LYS 304 HD2 0.15 -0.07 -0.04 -0.04 1.69 1.69 1nhsA1 LYS 304 HD3 0.08 0.05 -0.00 -0.04 1.68 1.77 1nhsA1 LYS 304 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.97 1nhsA1 LYS 304 HE3 0.06 0.03 -0.01 -0.04 2.99 3.03 1nhsA1 GLN 305 H 0.04 0.58 -0.02 -0.55 8.47 8.52 1nhsA1 GLN 305 HA -0.10 0.08 0.39 -0.75 4.36 3.97 1nhsA1 GLN 305 HB2 -0.05 -0.06 0.14 -0.04 2.15 2.14 1nhsA1 GLN 305 HB3 -0.09 0.04 0.00 -0.04 2.02 1.93 1nhsA1 GLN 305 HG2 -0.70 0.05 0.04 -0.04 2.40 1.75 1nhsA1 GLN 305 HG3 -0.40 0.07 0.04 -0.04 2.39 2.06 1nhsA1 GLN 305 HE21 -0.11 0.06 -0.14 -0.04 6.97 6.74 1nhsA1 GLN 305 HE22 -0.27 0.08 0.00 -0.04 7.69 7.47 1nhsA1 GLY 306 H 0.08 0.51 -0.20 -0.55 8.43 8.28 1nhsA1 GLY 306 HA2 0.06 -0.01 0.34 -0.51 4.01 3.89 1nhsA1 GLY 306 HA3 0.06 0.10 0.31 -0.51 4.01 3.97 1nhsA1 ARG 307 H 0.11 0.43 -0.18 -0.55 8.46 8.26 1nhsA1 ARG 307 HA -0.02 0.05 0.35 -0.75 4.34 3.96 1nhsA1 ARG 307 HB2 0.14 0.08 0.12 -0.04 1.90 2.21 1nhsA1 ARG 307 HB3 -0.05 -0.01 0.02 -0.04 1.80 1.71 1nhsA1 ARG 307 HG2 -0.03 0.03 -0.03 -0.04 1.67 1.60 1nhsA1 ARG 307 HG3 0.04 0.12 0.06 -0.04 1.67 1.85 1nhsA1 ARG 307 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 1nhsA1 ARG 307 HD3 -0.05 0.02 -0.00 -0.04 3.22 3.15 1nhsA1 PHE 308 H 0.39 0.47 -0.16 -0.55 8.34 8.48 1nhsA1 PHE 308 HA 0.09 0.02 0.39 -0.75 4.62 4.36 1nhsA1 PHE 308 HB2 0.21 0.01 0.15 -0.04 3.15 3.48 1nhsA1 PHE 308 HB3 0.20 0.02 -0.01 -0.04 3.06 3.23 1nhsA1 PHE 308 HD2 0.21 0.19 0.01 -0.04 7.28 7.66 1nhsA1 PHE 308 HE2 0.03 0.02 -0.10 -0.04 7.38 7.29 1nhsA1 PHE 308 HZ -0.04 -0.01 -0.01 -0.04 7.32 7.22 1nhsA1 ALA 309 H 0.11 0.43 -0.32 -0.55 8.40 8.07 1nhsA1 ALA 309 HA 0.08 0.12 0.36 -0.75 4.34 4.15 1nhsA1 ALA 309 HB3 -0.01 0.01 0.02 -0.04 1.41 1.38 1nhsA1 VAL 310 H -0.08 0.32 -0.14 -0.55 8.24 7.79 1nhsA1 VAL 310 HA -0.19 0.02 0.30 -0.75 4.13 3.50 1nhsA1 VAL 310 HB -0.07 0.12 0.09 -0.04 2.12 2.21 1nhsA1 VAL 310 HG13 0.01 -0.01 -0.31 -0.04 0.97 0.61 1nhsA1 VAL 310 HG23 -0.09 0.04 0.05 -0.04 0.95 0.91 1nhsA1 LYS 311 H -0.10 0.42 -0.17 -0.55 8.42 8.02 1nhsA1 LYS 311 HA -0.07 0.02 0.41 -0.75 4.32 3.93 1nhsA1 LYS 311 HB2 -0.17 0.13 0.10 -0.04 1.87 1.90 1nhsA1 LYS 311 HB3 -0.12 -0.06 0.04 -0.04 1.79 1.60 1nhsA1 LYS 311 HG2 -0.21 -0.03 0.02 -0.04 1.46 1.20 1nhsA1 LYS 311 HG3 -0.27 0.16 0.02 -0.04 1.46 1.33 1nhsA1 LYS 311 HD2 -1.32 0.00 -0.04 -0.04 1.69 0.29 1nhsA1 LYS 311 HD3 -0.47 -0.01 -0.02 -0.04 1.68 1.14 1nhsA1 LYS 311 HE2 -0.43 -0.02 -0.12 -0.04 2.99 2.38 1nhsA1 LYS 311 HE3 -0.76 -0.05 -0.06 -0.04 2.99 2.08 1nhsA1 ASN 312 H -0.03 0.42 -0.48 -0.55 8.53 7.90 1nhsA1 ASN 312 HA 0.07 0.24 0.91 -0.75 4.76 5.23 1nhsA1 ASN 312 HB2 0.23 0.24 0.18 -0.04 2.88 3.50 1nhsA1 ASN 312 HB3 0.29 -0.14 0.16 -0.04 2.79 3.05 1nhsA1 ASN 312 HD21 0.47 0.32 0.12 -0.04 7.03 7.90 1nhsA1 ASN 312 HD22 0.39 0.20 0.09 -0.04 7.74 8.38 1nhsA1 LEU 313 H -0.09 0.44 -0.39 -0.55 8.37 7.78 1nhsA1 LEU 313 HA -0.45 0.01 0.17 -0.75 4.35 3.33 1nhsA1 LEU 313 HB2 -0.15 0.32 0.19 -0.04 1.64 1.96 1nhsA1 LEU 313 HB3 -0.09 -0.05 -0.01 -0.04 1.64 1.45 1nhsA1 LEU 313 HG -0.13 -0.03 -0.06 -0.04 1.64 1.38 1nhsA1 LEU 313 HD13 -0.54 -0.03 -0.14 -0.04 0.93 0.18 1nhsA1 LEU 313 HD23 -0.27 -0.02 -0.06 -0.04 0.89 0.50 1nhsA1 GLU 314 H 0.04 0.08 -0.17 -0.55 8.60 8.00 1nhsA1 GLU 314 HA 0.07 0.19 0.84 -0.75 4.29 4.63 1nhsA1 GLU 314 HB2 0.05 0.00 0.04 -0.04 2.09 2.14 1nhsA1 GLU 314 HB3 0.04 -0.03 0.02 -0.04 1.99 1.99 1nhsA1 GLU 314 HG2 0.01 0.05 -0.14 -0.04 2.34 2.21 1nhsA1 GLU 314 HG3 0.04 -0.02 -0.09 -0.04 2.34 2.23 1nhsA1 GLU 315 H 0.04 0.16 -0.06 -0.55 8.60 8.19 1nhsA1 GLU 315 HA 0.00 0.20 0.75 -0.75 4.29 4.49 1nhsA1 GLU 315 HB2 0.01 -0.05 -0.06 -0.04 2.09 1.95 1nhsA1 GLU 315 HB3 -0.02 0.03 -0.23 -0.04 1.99 1.73 1nhsA1 GLU 315 HG2 -0.00 0.04 0.05 -0.04 2.34 2.39 1nhsA1 GLU 315 HG3 0.01 0.01 -0.29 -0.04 2.34 2.04 1nhsA1 PRO 316 HA -0.37 0.05 0.62 -0.51 4.44 4.23 1nhsA1 PRO 316 HB2 -1.31 -0.03 0.12 -0.04 2.28 1.02 1nhsA1 PRO 316 HB3 -0.60 0.02 0.11 -0.04 2.02 1.50 1nhsA1 PRO 316 HG2 -0.21 0.02 0.15 -0.04 2.03 1.95 1nhsA1 PRO 316 HG3 -0.19 0.02 0.09 -0.04 2.03 1.91 1nhsA1 PRO 316 HD2 -0.07 0.11 0.20 -0.04 3.68 3.89 1nhsA1 PRO 316 HD3 -0.07 0.18 0.06 -0.04 3.65 3.78 1nhsA1 VAL 317 H 0.04 0.36 0.22 -0.55 8.24 8.31 1nhsA1 VAL 317 HA 0.05 0.14 0.80 -0.75 4.13 4.37 1nhsA1 VAL 317 HB 0.01 0.00 -0.25 -0.04 2.12 1.84 1nhsA1 VAL 317 HG13 0.04 0.02 -0.04 -0.04 0.97 0.95 1nhsA1 VAL 317 HG23 0.02 -0.01 0.02 -0.04 0.95 0.94 1nhsA1 LYS 318 H 0.42 0.08 -0.14 -0.55 8.42 8.22 1nhsA1 LYS 318 HA 0.22 0.19 0.83 -0.75 4.32 4.80 1nhsA1 LYS 318 HB2 0.11 -0.02 -0.24 -0.04 1.87 1.68 1nhsA1 LYS 318 HB3 0.23 -0.01 0.12 -0.04 1.79 2.09 1nhsA1 LYS 318 HG2 -0.11 -0.06 -0.03 -0.04 1.46 1.22 1nhsA1 LYS 318 HG3 0.18 0.05 0.02 -0.04 1.46 1.66 1nhsA1 LYS 318 HD2 0.06 0.15 -0.14 -0.04 1.69 1.72 1nhsA1 LYS 318 HD3 -0.02 -0.00 -0.08 -0.04 1.68 1.53 1nhsA1 LYS 318 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.91 1nhsA1 LYS 318 HE3 -0.06 -0.05 -0.01 -0.04 2.99 2.83 1nhsA1 PRO 319 HA -0.25 0.07 0.43 -0.51 4.44 4.17 1nhsA1 PRO 319 HB2 -0.10 0.08 -0.06 -0.04 2.28 2.15 1nhsA1 PRO 319 HB3 -0.28 -0.05 0.01 -0.04 2.02 1.66 1nhsA1 PRO 319 HG2 0.04 0.04 0.01 -0.04 2.03 2.08 1nhsA1 PRO 319 HG3 0.07 0.03 -0.01 -0.04 2.03 2.08 1nhsA1 PRO 319 HD2 0.18 0.17 0.14 -0.04 3.68 4.13 1nhsA1 PRO 319 HD3 0.35 0.11 -0.16 -0.04 3.65 3.91 1nhsA1 PHE 320 H -0.00 0.35 0.31 -0.55 8.34 8.44 1nhsA1 PHE 320 HA -0.81 0.12 0.49 -0.75 4.62 3.67 1nhsA1 PHE 320 HB2 -0.20 0.18 0.23 -0.04 3.15 3.32 1nhsA1 PHE 320 HB3 -0.19 -0.12 0.19 -0.04 3.06 2.90 1nhsA1 PHE 320 HD2 -0.57 0.04 0.00 -0.04 7.28 6.71 1nhsA1 PHE 320 HE2 -0.16 -0.02 -0.18 -0.04 7.38 6.99 1nhsA1 PHE 320 HZ -0.09 -0.06 -0.05 -0.04 7.32 7.07 1nhsA1 PRO 321 HA -0.23 0.11 0.43 -0.51 4.44 4.24 1nhsA1 PRO 321 HB2 -0.26 0.02 0.07 -0.04 2.28 2.06 1nhsA1 PRO 321 HB3 -0.21 0.05 0.11 -0.04 2.02 1.94 1nhsA1 PRO 321 HG2 -0.86 0.01 0.07 -0.04 2.03 1.22 1nhsA1 PRO 321 HG3 -0.39 0.01 0.08 -0.04 2.03 1.69 1nhsA1 PRO 321 HD2 -2.06 -0.01 0.24 -0.04 3.68 1.80 1nhsA1 PRO 321 HD3 -0.71 0.30 0.23 -0.04 3.65 3.42 1nhsA1 GLY 322 H -0.99 -0.04 -0.28 -0.55 8.43 6.58 1nhsA1 GLY 322 HA2 0.12 0.02 0.33 -0.51 4.01 3.97 1nhsA1 GLY 322 HA3 -0.06 0.17 0.61 -0.51 4.01 4.22 1nhsA1 VAL 323 H 0.11 0.60 0.38 -0.55 8.24 8.78 1nhsA1 VAL 323 HA 0.01 0.25 0.76 -0.75 4.13 4.39 1nhsA1 VAL 323 HB 0.09 -0.25 0.20 -0.04 2.12 2.12 1nhsA1 VAL 323 HG13 0.19 0.02 -0.14 -0.04 0.97 1.00 1nhsA1 VAL 323 HG23 0.17 0.03 -0.04 -0.04 0.95 1.06 1nhsA1 GLN 324 H 0.05 0.08 0.21 -0.55 8.47 8.26 1nhsA1 GLN 324 HA -0.08 0.26 1.02 -0.75 4.36 4.80 1nhsA1 GLN 324 HB2 0.02 -0.05 0.11 -0.04 2.15 2.18 1nhsA1 GLN 324 HB3 0.00 -0.08 0.16 -0.04 2.02 2.06 1nhsA1 GLN 324 HG2 -0.02 0.09 0.06 -0.04 2.40 2.49 1nhsA1 GLN 324 HG3 -0.09 0.07 0.00 -0.04 2.39 2.33 1nhsA1 GLN 324 HE21 -0.03 0.12 -0.10 -0.04 6.97 6.92 1nhsA1 GLN 324 HE22 -0.00 -0.10 -0.04 -0.04 7.69 7.50 1nhsA1 GLY 325 H 0.12 0.02 0.09 -0.55 8.43 8.12 1nhsA1 GLY 325 HA2 0.09 -0.00 0.25 -0.51 4.01 3.84 1nhsA1 GLY 325 HA3 0.18 0.18 0.44 -0.51 4.01 4.29 1nhsA1 SER 326 H 0.06 -0.08 0.01 -0.55 8.46 7.90 1nhsA1 SER 326 HA 0.06 0.37 0.63 -0.75 4.49 4.79 1nhsA1 SER 326 HB2 0.03 -0.08 0.09 -0.04 3.95 3.95 1nhsA1 SER 326 HB3 0.03 0.07 -0.01 -0.04 3.93 3.99 1nhsA1 SER 327 H 0.08 0.67 0.51 -0.55 8.46 9.17 1nhsA1 SER 327 HA 0.01 0.08 0.83 -0.75 4.49 4.65 1nhsA1 SER 327 HB2 0.02 -0.05 0.08 -0.04 3.95 3.96 1nhsA1 SER 327 HB3 0.05 0.03 -0.13 -0.04 3.93 3.85 1nhsA1 GLY 328 H 0.00 0.30 0.26 -0.55 8.43 8.45 1nhsA1 GLY 328 HA2 -0.32 0.17 0.72 -0.51 4.01 4.07 1nhsA1 GLY 328 HA3 -0.14 0.02 0.43 -0.51 4.01 3.81 1nhsA1 LEU 329 H -0.76 0.63 0.34 -0.55 8.37 8.04 1nhsA1 LEU 329 HA -0.30 0.06 0.61 -0.75 4.35 3.96 1nhsA1 LEU 329 HB2 -0.62 0.03 -0.26 -0.04 1.64 0.74 1nhsA1 LEU 329 HB3 -0.92 -0.06 -0.18 -0.04 1.64 0.44 1nhsA1 LEU 329 HG -0.32 0.29 -0.17 -0.04 1.64 1.40 1nhsA1 LEU 329 HD13 -0.42 -0.03 0.09 -0.04 0.93 0.53 1nhsA1 LEU 329 HD23 -0.70 -0.03 -0.11 -0.04 0.89 -0.00 1nhsA1 ALA 330 H -0.20 0.16 0.17 -0.55 8.40 7.98 1nhsA1 ALA 330 HA -0.06 0.29 1.08 -0.75 4.34 4.90 1nhsA1 ALA 330 HB3 -0.07 0.03 0.01 -0.04 1.41 1.34 1nhsA1 VAL 331 H 0.12 0.69 0.06 -0.55 8.24 8.56 1nhsA1 VAL 331 HA -0.08 0.11 0.70 -0.75 4.13 4.11 1nhsA1 VAL 331 HB 0.18 -0.05 0.06 -0.04 2.12 2.28 1nhsA1 VAL 331 HG13 0.17 0.01 -0.12 -0.04 0.97 0.99 1nhsA1 VAL 331 HG23 0.12 -0.02 -0.29 -0.04 0.95 0.73 1nhsA1 PHE 332 H -0.34 0.15 -0.04 -0.55 8.34 7.56 1nhsA1 PHE 332 HA 0.01 0.10 0.27 -0.75 4.62 4.25 1nhsA1 PHE 332 HB2 0.08 0.03 -0.15 -0.04 3.15 3.07 1nhsA1 PHE 332 HB3 0.04 0.01 0.17 -0.04 3.06 3.23 1nhsA1 PHE 332 HD2 0.02 -0.05 -0.13 -0.04 7.28 7.09 1nhsA1 PHE 332 HE2 0.01 0.03 -0.04 -0.04 7.38 7.33 1nhsA1 PHE 332 HZ 0.01 0.13 0.03 -0.04 7.32 7.45 1nhsA1 ASP 333 H 0.21 0.11 0.19 -0.55 8.40 8.37 1nhsA1 ASP 333 HA 0.01 0.13 0.33 -0.75 4.63 4.35 1nhsA1 ASP 333 HB2 -0.24 -0.03 0.08 -0.04 2.71 2.48 1nhsA1 ASP 333 HB3 -0.17 -0.01 0.13 -0.04 2.70 2.61 1nhsA1 TYR 334 H 0.27 0.45 -0.13 -0.55 8.29 8.33 1nhsA1 TYR 334 HA 0.06 0.15 0.50 -0.75 4.56 4.52 1nhsA1 TYR 334 HB2 0.06 0.07 0.07 -0.04 3.06 3.23 1nhsA1 TYR 334 HB3 0.05 -0.05 -0.13 -0.04 2.98 2.80 1nhsA1 TYR 334 HD2 -0.00 0.01 -0.11 -0.04 7.15 7.01 1nhsA1 TYR 334 HE2 0.00 0.01 -0.08 -0.04 6.85 6.74 1nhsA1 LYS 335 H 0.15 0.72 0.37 -0.55 8.42 9.11 1nhsA1 LYS 335 HA 0.01 0.15 0.97 -0.75 4.32 4.69 1nhsA1 LYS 335 HB2 0.04 0.04 0.15 -0.04 1.87 2.06 1nhsA1 LYS 335 HB3 -0.01 -0.10 0.04 -0.04 1.79 1.68 1nhsA1 LYS 335 HG2 -0.02 -0.05 -0.11 -0.04 1.46 1.24 1nhsA1 LYS 335 HG3 0.02 0.08 -0.46 -0.04 1.46 1.06 1nhsA1 LYS 335 HD2 0.00 0.09 -0.46 -0.04 1.69 1.28 1nhsA1 LYS 335 HD3 -0.01 -0.18 -0.12 -0.04 1.68 1.33 1nhsA1 LYS 335 HE2 -0.01 -0.09 -0.03 -0.04 2.99 2.82 1nhsA1 LYS 335 HE3 -0.01 -0.06 -0.07 -0.04 2.99 2.81 1nhsA1 PHE 336 H -0.16 0.64 0.36 -0.55 8.34 8.63 1nhsA1 PHE 336 HA 0.06 0.30 1.17 -0.75 4.62 5.40 1nhsA1 PHE 336 HB2 -0.03 0.08 0.16 -0.04 3.15 3.32 1nhsA1 PHE 336 HB3 0.02 -0.06 -0.07 -0.04 3.06 2.91 1nhsA1 PHE 336 HD2 -0.04 0.04 -0.26 -0.04 7.28 6.98 1nhsA1 PHE 336 HE2 -0.07 -0.00 -0.24 -0.04 7.38 7.03 1nhsA1 PHE 336 HZ -0.18 -0.07 -0.18 -0.04 7.32 6.84 1nhsA1 ALA 337 H 0.19 0.59 0.46 -0.55 8.40 9.08 1nhsA1 ALA 337 HA 0.00 0.16 0.81 -0.75 4.34 4.56 1nhsA1 ALA 337 HB3 0.02 -0.01 0.09 -0.04 1.41 1.46 1nhsA1 SER 338 H 0.10 0.62 0.47 -0.55 8.46 9.10 1nhsA1 SER 338 HA -0.02 0.17 0.66 -0.75 4.49 4.55 1nhsA1 SER 338 HB2 -0.04 0.12 0.31 -0.04 3.95 4.30 1nhsA1 SER 338 HB3 -0.05 -0.08 0.18 -0.04 3.93 3.94 1nhsA1 THR 339 H -0.01 0.64 0.42 -0.55 8.28 8.78 1nhsA1 THR 339 HA 0.06 0.10 0.39 -0.75 4.39 4.18 1nhsA1 THR 339 HB 0.03 -0.01 -0.19 -0.04 4.32 4.11 1nhsA1 THR 339 HG23 0.02 0.01 -0.17 -0.04 1.22 1.04 1nhsA1 GLY 340 H 0.07 0.49 0.22 -0.55 8.43 8.67 1nhsA1 GLY 340 HA2 -0.01 0.03 0.48 -0.51 4.01 4.00 1nhsA1 GLY 340 HA3 -0.01 0.20 0.61 -0.51 4.01 4.29 1nhsA1 ILE 341 H -0.00 0.64 0.25 -0.55 8.25 8.59 1nhsA1 ILE 341 HA 0.08 -0.07 0.34 -0.75 4.18 3.77 1nhsA1 ILE 341 HB 0.00 0.01 -0.06 -0.04 1.89 1.80 1nhsA1 ILE 341 HG12 0.15 -0.05 -0.14 -0.04 1.49 1.41 1nhsA1 ILE 341 HG13 -0.01 -0.02 0.02 -0.04 1.21 1.16 1nhsA1 ILE 341 HG23 0.01 -0.02 -0.21 -0.04 0.93 0.67 1nhsA1 ILE 341 HD13 0.00 0.02 -0.20 -0.04 0.88 0.66 1nhsA1 ASN 342 H -0.00 0.04 0.13 -0.55 8.53 8.16 1nhsA1 ASN 342 HA -0.03 0.19 0.55 -0.75 4.76 4.72 1nhsA1 ASN 342 HB2 -0.06 -0.20 -0.02 -0.04 2.88 2.57 1nhsA1 ASN 342 HB3 -0.06 0.21 -0.16 -0.04 2.79 2.74 1nhsA1 ASN 342 HD21 -0.11 0.50 -0.19 -0.04 7.03 7.19 1nhsA1 ASN 342 HD22 -0.07 0.19 -0.36 -0.04 7.74 7.46 1nhsA1 GLU 343 H -0.03 0.14 0.03 -0.55 8.60 8.19 1nhsA1 GLU 343 HA -0.02 0.16 0.25 -0.75 4.29 3.92 1nhsA1 GLU 343 HB2 -0.01 -0.02 0.09 -0.04 2.09 2.11 1nhsA1 GLU 343 HB3 -0.03 -0.02 0.10 -0.04 1.99 2.00 1nhsA1 GLU 343 HG2 -0.02 0.03 -0.11 -0.04 2.34 2.20 1nhsA1 GLU 343 HG3 -0.02 0.06 0.00 -0.04 2.34 2.35 1nhsA1 VAL 344 H -0.05 0.17 -0.09 -0.55 8.24 7.73 1nhsA1 VAL 344 HA -0.05 0.09 0.43 -0.75 4.13 3.86 1nhsA1 VAL 344 HB -0.09 0.11 0.05 -0.04 2.12 2.15 1nhsA1 VAL 344 HG13 -0.09 -0.01 -0.15 -0.04 0.97 0.69 1nhsA1 VAL 344 HG23 -0.05 -0.04 -0.08 -0.04 0.95 0.74 1nhsA1 MET 345 H -0.05 0.06 -0.29 -0.55 8.47 7.64 1nhsA1 MET 345 HA -0.06 0.06 0.32 -0.75 4.52 4.08 1nhsA1 MET 345 HB2 -0.01 -0.23 0.10 -0.04 2.15 1.97 1nhsA1 MET 345 HB3 0.05 0.08 -0.11 -0.04 2.03 2.00 1nhsA1 MET 345 HG2 -0.10 0.02 -0.00 -0.04 2.63 2.51 1nhsA1 MET 345 HG3 0.01 0.10 -0.08 -0.04 2.56 2.55 1nhsA1 MET 345 HE3 -0.18 -0.01 -0.05 -0.04 2.10 1.82 1nhsA1 ALA 346 H -0.02 0.51 -0.18 -0.55 8.40 8.16 1nhsA1 ALA 346 HA 0.00 0.02 0.29 -0.75 4.34 3.90 1nhsA1 ALA 346 HB3 -0.02 0.09 0.03 -0.04 1.41 1.48 1nhsA1 GLN 347 H -0.02 0.46 -0.16 -0.55 8.47 8.20 1nhsA1 GLN 347 HA -0.02 0.04 0.38 -0.75 4.36 4.01 1nhsA1 GLN 347 HB2 -0.03 0.09 0.20 -0.04 2.15 2.36 1nhsA1 GLN 347 HB3 -0.03 -0.02 -0.03 -0.04 2.02 1.91 1nhsA1 GLN 347 HG2 -0.02 -0.00 0.02 -0.04 2.40 2.35 1nhsA1 GLN 347 HG3 -0.02 0.10 0.05 -0.04 2.39 2.47 1nhsA1 GLN 347 HE21 -0.03 -0.06 -0.07 -0.04 6.97 6.77 1nhsA1 GLN 347 HE22 -0.02 -0.03 -0.13 -0.04 7.69 7.47 1nhsA1 LYS 348 H -0.04 0.48 -0.07 -0.55 8.42 8.24 1nhsA1 LYS 348 HA -0.03 0.01 0.41 -0.75 4.32 3.96 1nhsA1 LYS 348 HB2 -0.05 0.01 0.12 -0.04 1.87 1.91 1nhsA1 LYS 348 HB3 -0.05 0.03 0.09 -0.04 1.79 1.82 1nhsA1 LYS 348 HG2 -0.05 0.05 -0.04 -0.04 1.46 1.39 1nhsA1 LYS 348 HG3 -0.05 -0.04 0.04 -0.04 1.46 1.38 1nhsA1 LYS 348 HD2 -0.07 -0.03 -0.01 -0.04 1.69 1.54 1nhsA1 LYS 348 HD3 -0.08 -0.06 -0.02 -0.04 1.68 1.48 1nhsA1 LYS 348 HE2 -0.12 -0.07 -0.02 -0.04 2.99 2.74 1nhsA1 LYS 348 HE3 -0.09 0.06 -0.05 -0.04 2.99 2.87 1nhsA1 LEU 349 H -0.02 0.55 -0.09 -0.55 8.37 8.27 1nhsA1 LEU 349 HA -0.01 0.08 0.56 -0.75 4.35 4.23 1nhsA1 LEU 349 HB2 0.02 0.03 0.03 -0.04 1.64 1.68 1nhsA1 LEU 349 HB3 0.03 0.01 0.04 -0.04 1.64 1.68 1nhsA1 LEU 349 HG -0.02 -0.02 0.01 -0.04 1.64 1.58 1nhsA1 LEU 349 HD13 0.12 -0.03 -0.11 -0.04 0.93 0.88 1nhsA1 LEU 349 HD23 -0.01 -0.00 -0.08 -0.04 0.89 0.76 1nhsA1 GLY 350 H -0.01 0.30 -0.37 -0.55 8.43 7.80 1nhsA1 GLY 350 HA2 -0.01 -0.02 0.26 -0.51 4.01 3.73 1nhsA1 GLY 350 HA3 -0.01 0.01 0.43 -0.51 4.01 3.93 1nhsA1 LYS 351 H -0.01 0.47 0.05 -0.55 8.42 8.38 1nhsA1 LYS 351 HA -0.00 0.11 0.61 -0.75 4.32 4.28 1nhsA1 LYS 351 HB2 0.01 -0.02 -0.10 -0.04 1.87 1.71 1nhsA1 LYS 351 HB3 -0.00 -0.09 -0.08 -0.04 1.79 1.58 1nhsA1 LYS 351 HG2 0.01 0.08 -0.07 -0.04 1.46 1.43 1nhsA1 LYS 351 HG3 0.01 -0.04 -0.09 -0.04 1.46 1.30 1nhsA1 LYS 351 HD2 -0.01 -0.07 -0.13 -0.04 1.69 1.45 1nhsA1 LYS 351 HD3 -0.01 0.07 -0.04 -0.04 1.68 1.66 1nhsA1 LYS 351 HE2 -0.00 0.02 0.02 -0.04 2.99 2.99 1nhsA1 LYS 351 HE3 -0.01 0.05 0.01 -0.04 2.99 3.01 1nhsA1 GLU 352 H -0.01 0.15 0.16 -0.55 8.60 8.35 1nhsA1 GLU 352 HA -0.03 0.09 0.77 -0.75 4.29 4.37 1nhsA1 GLU 352 HB2 -0.02 -0.01 0.18 -0.04 2.09 2.21 1nhsA1 GLU 352 HB3 -0.03 0.00 0.02 -0.04 1.99 1.94 1nhsA1 GLU 352 HG2 -0.02 0.02 -0.05 -0.04 2.34 2.26 1nhsA1 GLU 352 HG3 -0.01 -0.00 0.02 -0.04 2.34 2.30 1nhsA1 THR 353 H -0.05 0.21 0.20 -0.55 8.28 8.09 1nhsA1 THR 353 HA -0.10 0.21 0.84 -0.75 4.39 4.59 1nhsA1 THR 353 HB -0.09 0.04 0.03 -0.04 4.32 4.26 1nhsA1 THR 353 HG23 -0.03 0.01 -0.40 -0.04 1.22 0.76 1nhsA1 LYS 354 H -0.38 0.68 0.38 -0.55 8.42 8.54 1nhsA1 LYS 354 HA -0.20 0.16 0.76 -0.75 4.32 4.29 1nhsA1 LYS 354 HB2 -1.05 0.00 -0.04 -0.04 1.87 0.75 1nhsA1 LYS 354 HB3 -0.49 0.02 0.03 -0.04 1.79 1.31 1nhsA1 LYS 354 HG2 -0.13 0.04 0.08 -0.04 1.46 1.41 1nhsA1 LYS 354 HG3 -0.16 -0.04 -0.07 -0.04 1.46 1.15 1nhsA1 LYS 354 HD2 0.03 0.02 -0.06 -0.04 1.69 1.64 1nhsA1 LYS 354 HD3 -0.03 -0.01 0.02 -0.04 1.68 1.62 1nhsA1 LYS 354 HE2 -0.01 -0.04 0.02 -0.04 2.99 2.92 1nhsA1 LYS 354 HE3 0.03 0.03 -0.00 -0.04 2.99 3.00 1nhsA1 ALA 355 H -0.12 0.31 0.20 -0.55 8.40 8.25 1nhsA1 ALA 355 HA 0.04 0.33 0.95 -0.75 4.34 4.90 1nhsA1 ALA 355 HB3 0.01 -0.03 -0.15 -0.04 1.41 1.20 1nhsA1 VAL 356 H 0.19 0.46 0.37 -0.55 8.24 8.72 1nhsA1 VAL 356 HA 0.10 0.19 0.81 -0.75 4.13 4.47 1nhsA1 VAL 356 HB 0.09 0.03 0.01 -0.04 2.12 2.21 1nhsA1 VAL 356 HG13 0.15 0.01 -0.21 -0.04 0.97 0.89 1nhsA1 VAL 356 HG23 0.16 0.03 0.04 -0.04 0.95 1.14 1nhsA1 THR 357 H 0.08 0.27 0.16 -0.55 8.28 8.25 1nhsA1 THR 357 HA 0.17 0.28 1.14 -0.75 4.39 5.22 1nhsA1 THR 357 HB 0.06 0.01 0.09 -0.04 4.32 4.44 1nhsA1 THR 357 HG23 0.08 -0.01 -0.14 -0.04 1.22 1.10 1nhsA1 VAL 358 H 0.18 0.68 0.39 -0.55 8.24 8.95 1nhsA1 VAL 358 HA 0.02 0.15 0.88 -0.75 4.13 4.42 1nhsA1 VAL 358 HB 0.12 -0.03 0.12 -0.04 2.12 2.28 1nhsA1 VAL 358 HG13 -0.01 0.01 -0.14 -0.04 0.97 0.79 1nhsA1 VAL 358 HG23 0.05 -0.00 -0.21 -0.04 0.95 0.75 1nhsA1 VAL 359 H -0.08 0.29 0.12 -0.55 8.24 8.02 1nhsA1 VAL 359 HA -0.35 0.35 0.98 -0.75 4.13 4.37 1nhsA1 VAL 359 HB -0.24 0.00 0.18 -0.04 2.12 2.02 1nhsA1 VAL 359 HG13 -1.05 -0.00 -0.06 -0.04 0.97 -0.18 1nhsA1 VAL 359 HG23 -0.17 -0.02 -0.16 -0.04 0.95 0.56 1nhsA1 GLU 360 H -0.17 0.57 0.28 -0.55 8.60 8.74 1nhsA1 GLU 360 HA -0.14 0.07 0.43 -0.75 4.29 3.89 1nhsA1 GLU 360 HB2 -0.06 -0.03 0.17 -0.04 2.09 2.12 1nhsA1 GLU 360 HB3 -0.07 0.10 -0.01 -0.04 1.99 1.96 1nhsA1 GLU 360 HG2 -0.03 -0.12 -0.22 -0.04 2.34 1.92 1nhsA1 GLU 360 HG3 -0.02 0.25 -0.30 -0.04 2.34 2.23 1nhsA1 ASP 361 H -0.07 0.12 0.11 -0.55 8.40 8.02 1nhsA1 ASP 361 HA 0.00 0.19 0.42 -0.75 4.63 4.49 1nhsA1 ASP 361 HB2 -0.07 0.01 0.10 -0.04 2.71 2.71 1nhsA1 ASP 361 HB3 -0.10 -0.00 0.01 -0.04 2.70 2.56 1nhsA1 TYR 362 H 0.21 0.49 0.33 -0.55 8.29 8.77 1nhsA1 TYR 362 HA -0.01 0.13 0.71 -0.75 4.56 4.62 1nhsA1 TYR 362 HB2 0.02 -0.09 0.14 -0.04 3.06 3.09 1nhsA1 TYR 362 HB3 0.03 0.01 0.09 -0.04 2.98 3.06 1nhsA1 TYR 362 HD2 0.02 0.13 0.05 -0.04 7.15 7.32 1nhsA1 TYR 362 HE2 0.02 0.10 -0.02 -0.04 6.85 6.92 1nhsA1 LEU 363 H -0.39 0.03 -0.12 -0.55 8.37 7.36 1nhsA1 LEU 363 HA -0.26 0.17 0.61 -0.75 4.35 4.11 1nhsA1 LEU 363 HB2 -0.42 -0.07 -0.05 -0.04 1.64 1.07 1nhsA1 LEU 363 HB3 -0.34 0.06 0.00 -0.04 1.64 1.33 1nhsA1 LEU 363 HG -1.48 -0.11 -0.29 -0.04 1.64 -0.28 1nhsA1 LEU 363 HD13 -0.26 0.02 -0.32 -0.04 0.93 0.33 1nhsA1 LEU 363 HD23 -0.23 0.10 -0.43 -0.04 0.89 0.28 1nhsA1 MET 364 H -0.23 0.19 0.03 -0.55 8.47 7.91 1nhsA1 MET 364 HA -0.13 0.08 0.44 -0.75 4.52 4.15 1nhsA1 MET 364 HB2 -0.63 0.03 0.09 -0.04 2.15 1.60 1nhsA1 MET 364 HB3 -0.20 -0.06 0.04 -0.04 2.03 1.76 1nhsA1 MET 364 HG2 -0.01 0.02 0.05 -0.04 2.63 2.65 1nhsA1 MET 364 HG3 -0.01 0.04 0.06 -0.04 2.56 2.60 1nhsA1 MET 364 HE3 0.16 0.00 0.03 -0.04 2.10 2.25 1nhsA1 ASP 365 H -0.09 0.12 0.15 -0.55 8.40 8.04 1nhsA1 ASP 365 HA -0.10 0.12 0.23 -0.75 4.63 4.13 1nhsA1 ASP 365 HB2 -0.01 -0.01 0.17 -0.04 2.71 2.82 1nhsA1 ASP 365 HB3 0.05 -0.02 0.08 -0.04 2.70 2.77 1nhsA1 PHE 366 H -0.13 0.01 -0.23 -0.55 8.34 7.44 1nhsA1 PHE 366 HA -0.01 0.12 0.45 -0.75 4.62 4.43 1nhsA1 PHE 366 HB2 -0.00 0.02 0.09 -0.04 3.15 3.22 1nhsA1 PHE 366 HB3 0.00 -0.03 0.05 -0.04 3.06 3.05 1nhsA1 PHE 366 HD2 0.01 -0.01 -0.15 -0.04 7.28 7.09 1nhsA1 PHE 366 HE2 0.03 -0.01 -0.05 -0.04 7.38 7.32 1nhsA1 PHE 366 HZ 0.07 -0.02 -0.01 -0.04 7.32 7.33 1nhsA1 ASN 367 H -0.54 0.59 -0.31 -0.55 8.53 7.73 1nhsA1 ASN 367 HA -0.07 0.14 0.61 -0.75 4.76 4.68 1nhsA1 ASN 367 HB2 -0.54 -0.05 0.04 -0.04 2.88 2.29 1nhsA1 ASN 367 HB3 -0.34 0.04 0.09 -0.04 2.79 2.53 1nhsA1 ASN 367 HD21 -0.12 -0.04 0.05 -0.04 7.03 6.88 1nhsA1 ASN 367 HD22 -0.17 0.35 0.12 -0.04 7.74 8.00 1nhsA1 PRO 368 HA -0.03 0.11 0.33 -0.51 4.44 4.34 1nhsA1 PRO 368 HB2 -0.01 0.02 0.05 -0.04 2.28 2.30 1nhsA1 PRO 368 HB3 -0.00 0.03 0.12 -0.04 2.02 2.13 1nhsA1 PRO 368 HG2 -0.01 -0.01 0.05 -0.04 2.03 2.02 1nhsA1 PRO 368 HG3 0.01 0.03 0.09 -0.04 2.03 2.12 1nhsA1 PRO 368 HD2 0.01 0.02 0.28 -0.04 3.68 3.94 1nhsA1 PRO 368 HD3 0.03 0.30 0.28 -0.04 3.65 4.23 1nhsA1 ASP 369 H -0.08 0.05 -0.43 -0.55 8.40 7.39 1nhsA1 ASP 369 HA -0.02 0.19 0.71 -0.75 4.63 4.75 1nhsA1 ASP 369 HB2 -0.09 0.00 -0.03 -0.04 2.71 2.56 1nhsA1 ASP 369 HB3 -0.02 -0.01 0.12 -0.04 2.70 2.75 1nhsA1 LYS 370 H -0.11 0.43 -0.34 -0.55 8.42 7.83 1nhsA1 LYS 370 HA -0.30 -0.08 0.38 -0.75 4.32 3.57 1nhsA1 LYS 370 HB2 -0.16 -0.14 -0.02 -0.04 1.87 1.50 1nhsA1 LYS 370 HB3 -0.21 0.11 -0.04 -0.04 1.79 1.60 1nhsA1 LYS 370 HG2 -0.08 0.10 -0.01 -0.04 1.46 1.43 1nhsA1 LYS 370 HG3 -0.06 -0.10 -0.15 -0.04 1.46 1.10 1nhsA1 LYS 370 HD2 -0.12 -0.07 -0.20 -0.04 1.69 1.26 1nhsA1 LYS 370 HD3 -0.13 0.20 -0.13 -0.04 1.68 1.57 1nhsA1 LYS 370 HE2 -0.05 -0.10 -0.06 -0.04 2.99 2.74 1nhsA1 LYS 370 HE3 -0.05 -0.09 0.01 -0.04 2.99 2.81 1nhsA1 GLN 371 H 0.02 0.10 0.28 -0.55 8.47 8.33 1nhsA1 GLN 371 HA 0.07 0.18 0.73 -0.75 4.36 4.58 1nhsA1 GLN 371 HB2 0.37 -0.05 0.06 -0.04 2.15 2.49 1nhsA1 GLN 371 HB3 0.16 -0.03 0.11 -0.04 2.02 2.22 1nhsA1 GLN 371 HG2 0.07 0.05 0.05 -0.04 2.40 2.53 1nhsA1 GLN 371 HG3 0.11 0.21 -0.41 -0.04 2.39 2.26 1nhsA1 GLN 371 HE21 0.06 0.02 -0.14 -0.04 6.97 6.88 1nhsA1 GLN 371 HE22 0.17 0.05 -0.05 -0.04 7.69 7.83 1nhsA1 LYS 372 H 0.06 0.14 0.14 -0.55 8.42 8.21 1nhsA1 LYS 372 HA -0.08 0.09 0.31 -0.75 4.32 3.89 1nhsA1 LYS 372 HB2 -0.09 -0.03 0.07 -0.04 1.87 1.77 1nhsA1 LYS 372 HB3 -0.71 0.05 -0.10 -0.04 1.79 0.98 1nhsA1 LYS 372 HG2 -0.11 -0.04 -0.10 -0.04 1.46 1.17 1nhsA1 LYS 372 HG3 -0.09 0.04 -0.01 -0.04 1.46 1.36 1nhsA1 LYS 372 HD2 -0.39 -0.02 -0.19 -0.04 1.69 1.06 1nhsA1 LYS 372 HD3 -0.19 0.03 -0.09 -0.04 1.68 1.38 1nhsA1 LYS 372 HE2 -1.01 -0.02 -0.10 -0.04 2.99 1.81 1nhsA1 LYS 372 HE3 -0.54 0.01 -0.09 -0.04 2.99 2.33 1nhsA1 ALA 373 H -0.15 0.54 0.34 -0.55 8.40 8.58 1nhsA1 ALA 373 HA 0.36 0.22 0.97 -0.75 4.34 5.13 1nhsA1 ALA 373 HB3 0.15 0.00 0.05 -0.04 1.41 1.57 1nhsA1 TRP 374 H 0.67 0.66 0.45 -0.55 7.97 9.20 1nhsA1 TRP 374 HA 0.04 0.26 1.05 -0.75 4.62 5.21 1nhsA1 TRP 374 HB2 0.05 -0.07 0.18 -0.04 3.23 3.34 1nhsA1 TRP 374 HB3 -0.45 -0.03 -0.04 -0.04 3.23 2.68 1nhsA1 TRP 374 HD1 -0.42 -0.03 -0.10 -0.04 7.22 6.62 1nhsA1 TRP 374 HE1 -0.16 0.03 -0.05 -0.04 10.20 9.98 1nhsA1 TRP 374 HE3 0.14 0.24 -0.09 -0.04 7.59 7.84 1nhsA1 TRP 374 HZ2 -0.02 0.03 -0.06 -0.04 7.44 7.35 1nhsA1 TRP 374 HZ3 0.28 -0.01 -0.13 -0.04 7.13 7.23 1nhsA1 TRP 374 HH2 0.18 0.02 -0.08 -0.04 7.19 7.28 1nhsA1 PHE 375 H 0.32 0.69 0.41 -0.55 8.34 9.20 1nhsA1 PHE 375 HA 0.32 0.25 1.08 -0.75 4.62 5.52 1nhsA1 PHE 375 HB2 0.14 -0.03 -0.13 -0.04 3.15 3.10 1nhsA1 PHE 375 HB3 0.12 -0.04 0.12 -0.04 3.06 3.22 1nhsA1 PHE 375 HD2 0.11 -0.04 -0.14 -0.04 7.28 7.17 1nhsA1 PHE 375 HE2 0.06 -0.03 -0.15 -0.04 7.38 7.22 1nhsA1 PHE 375 HZ 0.05 -0.02 -0.11 -0.04 7.32 7.20 1nhsA1 LYS 376 H -0.22 0.62 0.42 -0.55 8.42 8.68 1nhsA1 LYS 376 HA 0.18 0.35 1.19 -0.75 4.32 5.29 1nhsA1 LYS 376 HB2 0.41 -0.05 -0.03 -0.04 1.87 2.16 1nhsA1 LYS 376 HB3 0.15 -0.09 0.16 -0.04 1.79 1.97 1nhsA1 LYS 376 HG2 0.07 0.00 -0.28 -0.04 1.46 1.20 1nhsA1 LYS 376 HG3 0.13 0.19 -0.09 -0.04 1.46 1.64 1nhsA1 LYS 376 HD2 0.25 -0.03 -0.09 -0.04 1.69 1.78 1nhsA1 LYS 376 HD3 0.20 -0.12 -0.07 -0.04 1.68 1.65 1nhsA1 LYS 376 HE2 0.05 0.03 -0.15 -0.04 2.99 2.88 1nhsA1 LYS 376 HE3 0.08 0.08 -0.19 -0.04 2.99 2.92 1nhsA1 LEU 377 H 0.16 0.61 0.37 -0.55 8.37 8.97 1nhsA1 LEU 377 HA 0.06 0.20 1.07 -0.75 4.35 4.93 1nhsA1 LEU 377 HB2 0.37 -0.05 -0.05 -0.04 1.64 1.87 1nhsA1 LEU 377 HB3 0.22 -0.03 0.10 -0.04 1.64 1.90 1nhsA1 LEU 377 HG 0.20 0.07 -0.20 -0.04 1.64 1.67 1nhsA1 LEU 377 HD13 0.25 0.02 0.02 -0.04 0.93 1.17 1nhsA1 LEU 377 HD23 0.09 -0.01 -0.16 -0.04 0.89 0.76 1nhsA1 VAL 378 H 0.08 0.70 0.37 -0.55 8.24 8.83 1nhsA1 VAL 378 HA 0.03 0.28 0.96 -0.75 4.13 4.63 1nhsA1 VAL 378 HB 0.01 -0.02 0.08 -0.04 2.12 2.15 1nhsA1 VAL 378 HG13 -0.03 0.01 -0.19 -0.04 0.97 0.71 1nhsA1 VAL 378 HG23 -0.00 -0.01 -0.23 -0.04 0.95 0.66 1nhsA1 TYR 379 H -0.23 0.72 0.40 -0.55 8.29 8.62 1nhsA1 TYR 379 HA 0.01 0.10 0.99 -0.75 4.56 4.91 1nhsA1 TYR 379 HB2 0.02 0.10 -0.23 -0.04 3.06 2.91 1nhsA1 TYR 379 HB3 0.03 -0.05 -0.34 -0.04 2.98 2.57 1nhsA1 TYR 379 HD2 0.02 0.04 -0.36 -0.04 7.15 6.81 1nhsA1 TYR 379 HE2 0.02 0.02 -0.22 -0.04 6.85 6.63 1nhsA1 ASP 380 H 0.15 0.69 0.15 -0.55 8.40 8.84 1nhsA1 ASP 380 HA -0.01 0.23 0.62 -0.75 4.63 4.72 1nhsA1 ASP 380 HB2 0.04 0.17 0.12 -0.04 2.71 2.99 1nhsA1 ASP 380 HB3 0.07 -0.27 0.22 -0.04 2.70 2.68 1nhsA1 PRO 381 HA 0.06 0.10 0.31 -0.51 4.44 4.39 1nhsA1 PRO 381 HB2 -0.00 0.06 -0.05 -0.04 2.28 2.24 1nhsA1 PRO 381 HB3 -0.06 0.04 -0.02 -0.04 2.02 1.94 1nhsA1 PRO 381 HG2 -0.01 -0.01 0.03 -0.04 2.03 1.99 1nhsA1 PRO 381 HG3 -0.04 0.04 -0.17 -0.04 2.03 1.81 1nhsA1 PRO 381 HD2 -0.04 0.24 0.27 -0.04 3.68 4.11 1nhsA1 PRO 381 HD3 -0.12 0.05 0.09 -0.04 3.65 3.63 1nhsA1 GLU 382 H 0.03 0.05 -0.19 -0.55 8.60 7.93 1nhsA1 GLU 382 HA 0.03 0.23 0.74 -0.75 4.29 4.54 1nhsA1 GLU 382 HB2 0.02 -0.06 0.10 -0.04 2.09 2.11 1nhsA1 GLU 382 HB3 0.02 0.05 -0.05 -0.04 1.99 1.97 1nhsA1 GLU 382 HG2 0.02 0.05 -0.01 -0.04 2.34 2.36 1nhsA1 GLU 382 HG3 0.01 -0.05 -0.03 -0.04 2.34 2.23 1nhsA1 THR 383 H 0.05 0.02 0.01 -0.55 8.28 7.81 1nhsA1 THR 383 HA 0.03 0.24 0.72 -0.75 4.39 4.63 1nhsA1 THR 383 HB 0.03 0.07 0.11 -0.04 4.32 4.48 1nhsA1 THR 383 HG23 0.02 0.01 -0.01 -0.04 1.22 1.20 1nhsA1 THR 384 H 0.11 0.34 -0.21 -0.55 8.28 7.96 1nhsA1 THR 384 HA 0.26 0.23 0.23 -0.75 4.39 4.36 1nhsA1 THR 384 HB -0.09 -0.17 0.16 -0.04 4.32 4.18 1nhsA1 THR 384 HG23 0.07 0.04 -0.22 -0.04 1.22 1.08 1nhsA1 GLN 385 H 0.07 -0.03 -0.29 -0.55 8.47 7.67 1nhsA1 GLN 385 HA 0.04 0.18 0.48 -0.75 4.36 4.30 1nhsA1 GLN 385 HB2 0.04 -0.15 0.05 -0.04 2.15 2.05 1nhsA1 GLN 385 HB3 0.03 0.16 -0.05 -0.04 2.02 2.12 1nhsA1 GLN 385 HG2 0.02 0.26 -0.15 -0.04 2.40 2.49 1nhsA1 GLN 385 HG3 0.03 -0.06 -0.10 -0.04 2.39 2.22 1nhsA1 GLN 385 HE21 0.00 -0.00 0.02 -0.04 6.97 6.95 1nhsA1 GLN 385 HE22 0.01 0.06 0.01 -0.04 7.69 7.72 1nhsA1 ILE 386 H 0.04 0.67 0.23 -0.55 8.25 8.64 1nhsA1 ILE 386 HA 0.11 0.04 0.55 -0.75 4.18 4.13 1nhsA1 ILE 386 HB 0.05 0.03 -0.06 -0.04 1.89 1.87 1nhsA1 ILE 386 HG12 0.04 0.21 -0.32 -0.04 1.49 1.39 1nhsA1 ILE 386 HG13 0.07 -0.07 -0.21 -0.04 1.21 0.96 1nhsA1 ILE 386 HG23 0.08 -0.02 -0.12 -0.04 0.93 0.82 1nhsA1 ILE 386 HD13 0.05 -0.01 -0.29 -0.04 0.88 0.60 1nhsA1 LEU 387 H 0.08 0.64 0.48 -0.55 8.37 9.02 1nhsA1 LEU 387 HA -0.01 0.22 0.95 -0.75 4.35 4.75 1nhsA1 LEU 387 HB2 0.02 0.01 -0.20 -0.04 1.64 1.42 1nhsA1 LEU 387 HB3 -0.01 -0.10 -0.00 -0.04 1.64 1.49 1nhsA1 LEU 387 HG 0.04 -0.01 -0.20 -0.04 1.64 1.43 1nhsA1 LEU 387 HD13 -0.01 -0.01 -0.19 -0.04 0.93 0.67 1nhsA1 LEU 387 HD23 -0.01 0.06 -0.05 -0.04 0.89 0.85 1nhsA1 GLY 388 H 0.04 0.40 0.36 -0.55 8.43 8.68 1nhsA1 GLY 388 HA2 -0.00 0.01 0.30 -0.51 4.01 3.81 1nhsA1 GLY 388 HA3 -0.01 0.23 0.45 -0.51 4.01 4.17 1nhsA1 ALA 389 H -0.05 0.57 0.35 -0.55 8.40 8.72 1nhsA1 ALA 389 HA -0.14 0.26 0.76 -0.75 4.34 4.45 1nhsA1 ALA 389 HB3 -0.20 -0.02 0.05 -0.04 1.41 1.21 1nhsA1 GLN 390 H -0.38 0.50 0.45 -0.55 8.47 8.49 1nhsA1 GLN 390 HA -0.23 0.27 1.10 -0.75 4.36 4.74 1nhsA1 GLN 390 HB2 -0.71 -0.11 0.14 -0.04 2.15 1.42 1nhsA1 GLN 390 HB3 -0.98 0.02 0.12 -0.04 2.02 1.14 1nhsA1 GLN 390 HG2 -0.31 0.18 0.15 -0.04 2.40 2.37 1nhsA1 GLN 390 HG3 -0.22 0.09 -0.33 -0.04 2.39 1.89 1nhsA1 GLN 390 HE21 -0.06 -0.14 -0.04 -0.04 6.97 6.69 1nhsA1 GLN 390 HE22 -0.10 0.19 -0.14 -0.04 7.69 7.60 1nhsA1 LEU 391 H -0.07 0.63 0.45 -0.55 8.37 8.84 1nhsA1 LEU 391 HA 0.32 0.32 0.95 -0.75 4.35 5.18 1nhsA1 LEU 391 HB2 0.39 0.09 0.18 -0.04 1.64 2.26 1nhsA1 LEU 391 HB3 0.09 -0.03 -0.14 -0.04 1.64 1.52 1nhsA1 LEU 391 HG 0.12 -0.03 -0.02 -0.04 1.64 1.66 1nhsA1 LEU 391 HD13 0.16 -0.02 -0.41 -0.04 0.93 0.63 1nhsA1 LEU 391 HD23 0.29 0.01 -0.14 -0.04 0.89 1.00 1nhsA1 MET 392 H 0.49 0.58 0.43 -0.55 8.47 9.42 1nhsA1 MET 392 HA 0.29 0.33 0.98 -0.75 4.52 5.37 1nhsA1 MET 392 HB2 0.35 -0.01 -0.20 -0.04 2.15 2.24 1nhsA1 MET 392 HB3 0.24 -0.06 0.02 -0.04 2.03 2.20 1nhsA1 MET 392 HG2 0.14 0.00 -0.20 -0.04 2.63 2.54 1nhsA1 MET 392 HG3 0.23 0.05 -0.12 -0.04 2.56 2.67 1nhsA1 MET 392 HE3 -1.35 0.00 -0.04 -0.04 2.10 0.67 1nhsA1 SER 393 H 0.28 0.63 0.43 -0.55 8.46 9.25 1nhsA1 SER 393 HA 0.56 0.09 0.53 -0.75 4.49 4.91 1nhsA1 SER 393 HB2 0.23 0.03 0.28 -0.04 3.95 4.45 1nhsA1 SER 393 HB3 0.09 0.10 0.10 -0.04 3.93 4.17 1nhsA1 LYS 394 H 0.12 0.19 0.21 -0.55 8.42 8.38 1nhsA1 LYS 394 HA -0.15 0.34 0.81 -0.75 4.32 4.57 1nhsA1 LYS 394 HB2 -0.03 -0.04 0.10 -0.04 1.87 1.86 1nhsA1 LYS 394 HB3 -0.11 0.06 0.12 -0.04 1.79 1.82 1nhsA1 LYS 394 HG2 -0.78 0.01 -0.16 -0.04 1.46 0.49 1nhsA1 LYS 394 HG3 -0.48 -0.09 0.01 -0.04 1.46 0.86 1nhsA1 LYS 394 HD2 -0.07 -0.00 0.03 -0.04 1.69 1.60 1nhsA1 LYS 394 HD3 -0.15 0.05 0.02 -0.04 1.68 1.56 1nhsA1 LYS 394 HE2 -0.37 -0.04 -0.02 -0.04 2.99 2.52 1nhsA1 LYS 394 HE3 -0.21 -0.03 -0.02 -0.04 2.99 2.69 1nhsA1 ALA 395 H 0.02 -0.01 -0.07 -0.55 8.40 7.79 1nhsA1 ALA 395 HA -0.01 0.17 0.70 -0.75 4.34 4.45 1nhsA1 ALA 395 HB3 -0.17 0.01 -0.01 -0.04 1.41 1.20 1nhsA1 ASP 396 H -0.02 0.20 0.09 -0.55 8.40 8.12 1nhsA1 ASP 396 HA -0.00 0.10 0.64 -0.75 4.63 4.61 1nhsA1 ASP 396 HB2 -0.00 0.11 0.08 -0.04 2.71 2.86 1nhsA1 ASP 396 HB3 0.01 0.04 0.20 -0.04 2.70 2.91 1nhsA1 LEU 397 H 0.00 0.31 0.15 -0.55 8.37 8.28 1nhsA1 LEU 397 HA -0.01 0.22 0.77 -0.75 4.35 4.57 1nhsA1 LEU 397 HB2 0.03 0.03 -0.02 -0.04 1.64 1.64 1nhsA1 LEU 397 HB3 -0.00 -0.06 0.12 -0.04 1.64 1.66 1nhsA1 LEU 397 HG -0.25 0.03 -0.42 -0.04 1.64 0.96 1nhsA1 LEU 397 HD13 -0.25 -0.00 -0.05 -0.04 0.93 0.59 1nhsA1 LEU 397 HD23 -0.36 0.05 -0.10 -0.04 0.89 0.44 1nhsA1 THR 398 H 0.02 0.16 -0.11 -0.55 8.28 7.80 1nhsA1 THR 398 HA 0.06 0.08 0.07 -0.75 4.39 3.84 1nhsA1 THR 398 HB -0.00 0.02 -0.06 -0.04 4.32 4.24 1nhsA1 THR 398 HG23 -0.00 0.01 -0.19 -0.04 1.22 1.00 1nhsA1 ALA 399 H 0.03 0.16 -0.32 -0.55 8.40 7.72 1nhsA1 ALA 399 HA 0.02 0.05 0.25 -0.75 4.34 3.90 1nhsA1 ALA 399 HB3 0.03 0.04 0.02 -0.04 1.41 1.46 1nhsA1 ASN 400 H 0.03 0.47 -0.42 -0.55 8.53 8.07 1nhsA1 ASN 400 HA -0.03 0.05 0.29 -0.75 4.76 4.31 1nhsA1 ASN 400 HB2 0.08 0.18 0.04 -0.04 2.88 3.15 1nhsA1 ASN 400 HB3 0.02 -0.07 -0.01 -0.04 2.79 2.70 1nhsA1 ASN 400 HD21 -0.01 0.02 0.04 -0.04 7.03 7.04 1nhsA1 ASN 400 HD22 0.02 0.21 0.11 -0.04 7.74 8.04 1nhsA1 ILE 401 H 0.06 0.67 -0.25 -0.55 8.25 8.17 1nhsA1 ILE 401 HA 0.09 0.02 0.38 -0.75 4.18 3.91 1nhsA1 ILE 401 HB 0.06 0.07 0.03 -0.04 1.89 2.02 1nhsA1 ILE 401 HG12 0.03 -0.01 -0.33 -0.04 1.49 1.13 1nhsA1 ILE 401 HG13 0.03 -0.08 -0.10 -0.04 1.21 1.03 1nhsA1 ILE 401 HG23 0.03 0.01 -0.15 -0.04 0.93 0.78 1nhsA1 ILE 401 HD13 0.00 0.04 -0.23 -0.04 0.88 0.65 1nhsA1 ASN 402 H 0.03 0.46 -0.32 -0.55 8.53 8.16 1nhsA1 ASN 402 HA 0.03 -0.01 0.33 -0.75 4.76 4.35 1nhsA1 ASN 402 HB2 0.02 0.18 0.13 -0.04 2.88 3.17 1nhsA1 ASN 402 HB3 0.02 -0.01 0.03 -0.04 2.79 2.80 1nhsA1 ASN 402 HD21 0.02 -0.05 -0.01 -0.04 7.03 6.94 1nhsA1 ASN 402 HD22 0.02 0.05 0.06 -0.04 7.74 7.83 1nhsA1 ALA 403 H 0.02 0.26 -0.27 -0.55 8.40 7.86 1nhsA1 ALA 403 HA 0.05 0.08 0.37 -0.75 4.34 4.08 1nhsA1 ALA 403 HB3 -0.01 0.04 0.03 -0.04 1.41 1.44 1nhsA1 ILE 404 H 0.07 0.27 -0.28 -0.55 8.25 7.76 1nhsA1 ILE 404 HA 0.10 0.05 0.34 -0.75 4.18 3.91 1nhsA1 ILE 404 HB 0.07 0.08 0.05 -0.04 1.89 2.05 1nhsA1 ILE 404 HG12 0.17 0.12 0.00 -0.04 1.49 1.74 1nhsA1 ILE 404 HG13 0.25 -0.03 -0.08 -0.04 1.21 1.31 1nhsA1 ILE 404 HG23 0.07 -0.01 -0.21 -0.04 0.93 0.75 1nhsA1 ILE 404 HD13 0.24 -0.00 -0.11 -0.04 0.88 0.97 1nhsA1 SER 405 H 0.04 0.53 -0.20 -0.55 8.46 8.29 1nhsA1 SER 405 HA 0.02 -0.03 0.31 -0.75 4.49 4.04 1nhsA1 SER 405 HB2 0.03 -0.03 0.07 -0.04 3.95 3.97 1nhsA1 SER 405 HB3 0.02 0.19 0.16 -0.04 3.93 4.27 1nhsA1 LEU 406 H 0.03 0.44 -0.17 -0.55 8.37 8.13 1nhsA1 LEU 406 HA 0.01 0.02 0.32 -0.75 4.35 3.95 1nhsA1 LEU 406 HB2 0.05 0.10 0.09 -0.04 1.64 1.84 1nhsA1 LEU 406 HB3 0.03 -0.00 -0.02 -0.04 1.64 1.61 1nhsA1 LEU 406 HG 0.03 0.12 0.06 -0.04 1.64 1.81 1nhsA1 LEU 406 HD13 0.04 -0.01 -0.03 -0.04 0.93 0.88 1nhsA1 LEU 406 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 1nhsA1 ALA 407 H 0.06 0.47 -0.26 -0.55 8.40 8.12 1nhsA1 ALA 407 HA 0.05 0.00 0.33 -0.75 4.34 3.97 1nhsA1 ALA 407 HB3 0.08 0.01 0.04 -0.04 1.41 1.50 1nhsA1 ILE 408 H 0.02 0.52 -0.19 -0.55 8.25 8.06 1nhsA1 ILE 408 HA 0.00 0.16 0.47 -0.75 4.18 4.06 1nhsA1 ILE 408 HB -0.02 0.03 0.10 -0.04 1.89 1.96 1nhsA1 ILE 408 HG12 0.00 0.08 -0.44 -0.04 1.49 1.09 1nhsA1 ILE 408 HG13 0.02 0.07 -0.13 -0.04 1.21 1.12 1nhsA1 ILE 408 HG23 -0.07 0.02 -0.10 -0.04 0.93 0.73 1nhsA1 ILE 408 HD13 -0.01 -0.05 -0.31 -0.04 0.88 0.47 1nhsA1 GLN 409 H -0.01 0.43 -0.07 -0.55 8.47 8.28 1nhsA1 GLN 409 HA -0.04 0.02 0.36 -0.75 4.36 3.94 1nhsA1 GLN 409 HB2 -0.03 -0.06 0.07 -0.04 2.15 2.09 1nhsA1 GLN 409 HB3 -0.01 0.09 0.09 -0.04 2.02 2.14 1nhsA1 GLN 409 HG2 -0.03 0.04 -0.06 -0.04 2.40 2.30 1nhsA1 GLN 409 HG3 -0.06 0.00 0.01 -0.04 2.39 2.31 1nhsA1 GLN 409 HE21 -0.06 -0.05 -0.03 -0.04 6.97 6.79 1nhsA1 GLN 409 HE22 -0.06 0.05 -0.02 -0.04 7.69 7.63 1nhsA1 ALA 410 H 0.01 0.45 -0.30 -0.55 8.40 8.01 1nhsA1 ALA 410 HA -0.00 0.11 0.66 -0.75 4.34 4.35 1nhsA1 ALA 410 HB3 0.02 -0.04 0.05 -0.04 1.41 1.40 1nhsA1 LYS 411 H 0.00 0.43 -0.37 -0.55 8.42 7.93 1nhsA1 LYS 411 HA 0.01 0.06 0.38 -0.75 4.32 4.01 1nhsA1 LYS 411 HB2 0.01 0.15 0.11 -0.04 1.87 2.09 1nhsA1 LYS 411 HB3 0.01 -0.12 0.19 -0.04 1.79 1.82 1nhsA1 LYS 411 HG2 -0.01 0.13 -0.26 -0.04 1.46 1.28 1nhsA1 LYS 411 HG3 -0.00 -0.05 -0.11 -0.04 1.46 1.26 1nhsA1 LYS 411 HD2 -0.00 -0.10 0.02 -0.04 1.69 1.57 1nhsA1 LYS 411 HD3 -0.01 0.07 0.04 -0.04 1.68 1.73 1nhsA1 LYS 411 HE2 -0.02 0.06 -0.00 -0.04 2.99 2.98 1nhsA1 LYS 411 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1nhsA1 MET 412 H 0.02 0.48 -0.00 -0.55 8.47 8.42 1nhsA1 MET 412 HA 0.02 0.09 0.54 -0.75 4.52 4.41 1nhsA1 MET 412 HB2 0.04 -0.02 0.06 -0.04 2.15 2.19 1nhsA1 MET 412 HB3 0.04 -0.08 0.05 -0.04 2.03 1.99 1nhsA1 MET 412 HG2 0.03 0.02 -0.03 -0.04 2.63 2.60 1nhsA1 MET 412 HG3 0.03 0.08 -0.11 -0.04 2.56 2.52 1nhsA1 MET 412 HE3 0.03 0.01 -0.05 -0.04 2.10 2.05 1nhsA1 THR 413 H 0.02 0.03 0.17 -0.55 8.28 7.96 1nhsA1 THR 413 HA 0.01 0.32 0.79 -0.75 4.39 4.76 1nhsA1 THR 413 HB -0.00 0.04 0.09 -0.04 4.32 4.40 1nhsA1 THR 413 HG23 0.02 0.06 -0.12 -0.04 1.22 1.13 1nhsA1 ILE 414 H -0.08 0.53 0.18 -0.55 8.25 8.34 1nhsA1 ILE 414 HA -0.07 0.03 0.42 -0.75 4.18 3.80 1nhsA1 ILE 414 HB -0.23 0.05 0.01 -0.04 1.89 1.69 1nhsA1 ILE 414 HG12 -0.17 0.06 0.13 -0.04 1.49 1.48 1nhsA1 ILE 414 HG13 -0.13 -0.05 -0.04 -0.04 1.21 0.95 1nhsA1 ILE 414 HG23 -0.50 0.04 -0.05 -0.04 0.93 0.38 1nhsA1 ILE 414 HD13 -0.35 0.02 -0.23 -0.04 0.88 0.27 1nhsA1 GLU 415 H -0.03 0.15 -0.18 -0.55 8.60 7.99 1nhsA1 GLU 415 HA -0.03 0.10 0.27 -0.75 4.29 3.87 1nhsA1 GLU 415 HB2 0.03 0.00 0.07 -0.04 2.09 2.15 1nhsA1 GLU 415 HB3 0.09 0.05 -0.13 -0.04 1.99 1.96 1nhsA1 GLU 415 HG2 0.15 -0.01 0.01 -0.04 2.34 2.45 1nhsA1 GLU 415 HG3 0.04 0.04 -0.01 -0.04 2.34 2.37 1nhsA1 ASP 416 H 0.02 0.05 -0.26 -0.55 8.40 7.67 1nhsA1 ASP 416 HA 0.06 0.09 0.36 -0.75 4.63 4.38 1nhsA1 ASP 416 HB2 0.03 0.12 0.13 -0.04 2.71 2.95 1nhsA1 ASP 416 HB3 0.03 0.03 -0.01 -0.04 2.70 2.71 1nhsA1 LEU 417 H 0.00 0.41 -0.25 -0.55 8.37 7.99 1nhsA1 LEU 417 HA 0.03 0.04 0.35 -0.75 4.35 4.03 1nhsA1 LEU 417 HB2 0.02 0.09 0.02 -0.04 1.64 1.73 1nhsA1 LEU 417 HB3 0.12 -0.07 -0.10 -0.04 1.64 1.55 1nhsA1 LEU 417 HG 0.06 0.13 -0.12 -0.04 1.64 1.67 1nhsA1 LEU 417 HD13 0.13 -0.02 -0.12 -0.04 0.93 0.88 1nhsA1 LEU 417 HD23 0.16 -0.02 -0.15 -0.04 0.89 0.84 1nhsA1 ALA 418 H -0.14 0.48 -0.22 -0.55 8.40 7.97 1nhsA1 ALA 418 HA -0.22 0.02 0.45 -0.75 4.34 3.83 1nhsA1 ALA 418 HB3 -0.65 0.03 -0.04 -0.04 1.41 0.71 1nhsA1 TYR 419 H -0.10 0.35 -0.31 -0.55 8.29 7.69 1nhsA1 TYR 419 HA 0.23 0.19 0.78 -0.75 4.56 5.00 1nhsA1 TYR 419 HB2 0.02 0.04 0.03 -0.04 3.06 3.12 1nhsA1 TYR 419 HB3 0.07 -0.04 0.11 -0.04 2.98 3.08 1nhsA1 TYR 419 HD2 0.17 0.09 -0.05 -0.04 7.15 7.32 1nhsA1 TYR 419 HE2 -0.04 -0.03 -0.05 -0.04 6.85 6.69 1nhsA1 ALA 420 H -0.10 0.20 -0.40 -0.55 8.40 7.56 1nhsA1 ALA 420 HA -0.16 0.03 0.45 -0.75 4.34 3.90 1nhsA1 ALA 420 HB3 -0.50 0.02 -0.00 -0.04 1.41 0.90 1nhsA1 ASP 421 H -0.23 0.11 0.13 -0.55 8.40 7.85 1nhsA1 ASP 421 HA -0.17 0.14 0.42 -0.75 4.63 4.28 1nhsA1 ASP 421 HB2 -0.07 0.05 0.10 -0.04 2.71 2.75 1nhsA1 ASP 421 HB3 -0.07 -0.04 0.20 -0.04 2.70 2.75 1nhsA1 PHE 422 H -0.11 0.38 0.27 -0.55 8.34 8.32 1nhsA1 PHE 422 HA 0.07 0.11 0.91 -0.75 4.62 4.95 1nhsA1 PHE 422 HB2 -0.02 -0.02 0.11 -0.04 3.15 3.18 1nhsA1 PHE 422 HB3 -0.02 -0.02 0.03 -0.04 3.06 3.01 1nhsA1 PHE 422 HD2 0.03 -0.01 -0.06 -0.04 7.28 7.21 1nhsA1 PHE 422 HE2 0.03 0.01 -0.12 -0.04 7.38 7.26 1nhsA1 PHE 422 HZ 0.04 -0.00 -0.12 -0.04 7.32 7.19 1nhsA1 PHE 423 H 0.41 0.07 0.08 -0.55 8.34 8.35 1nhsA1 PHE 423 HA 0.05 0.06 0.26 -0.75 4.62 4.25 1nhsA1 PHE 423 HB2 -0.02 0.03 0.04 -0.04 3.15 3.16 1nhsA1 PHE 423 HB3 0.01 0.00 0.08 -0.04 3.06 3.11 1nhsA1 PHE 423 HD2 -0.06 0.03 -0.19 -0.04 7.28 7.02 1nhsA1 PHE 423 HE2 -0.33 -0.02 -0.11 -0.04 7.38 6.88 1nhsA1 PHE 423 HZ -0.63 0.01 -0.08 -0.04 7.32 6.59 1nhsA1 PHE 424 H 0.22 0.20 0.16 -0.55 8.34 8.37 1nhsA1 PHE 424 HA -0.23 0.16 0.72 -0.75 4.62 4.51 1nhsA1 PHE 424 HB2 -0.11 0.19 -0.07 -0.04 3.15 3.11 1nhsA1 PHE 424 HB3 -0.05 -0.02 0.07 -0.04 3.06 3.01 1nhsA1 PHE 424 HD2 -0.04 0.05 -0.34 -0.04 7.28 6.91 1nhsA1 PHE 424 HE2 0.02 0.07 -0.08 -0.04 7.38 7.35 1nhsA1 PHE 424 HZ 0.09 -0.02 -0.03 -0.04 7.32 7.31 1nhsA1 GLN 425 H -0.15 0.32 0.00 -0.55 8.47 8.09 1nhsA1 GLN 425 HA -0.56 0.18 0.44 -0.75 4.36 3.67 1nhsA1 GLN 425 HB2 0.19 0.08 -0.17 -0.04 2.15 2.20 1nhsA1 GLN 425 HB3 0.47 -0.10 0.05 -0.04 2.02 2.40 1nhsA1 GLN 425 HG2 -0.04 0.08 0.13 -0.04 2.40 2.53 1nhsA1 GLN 425 HG3 0.13 0.02 0.01 -0.04 2.39 2.51 1nhsA1 GLN 425 HE21 0.03 0.00 -0.01 -0.04 6.97 6.96 1nhsA1 GLN 425 HE22 0.02 0.05 0.02 -0.04 7.69 7.74 1nhsA1 PRO 426 HA 0.11 0.30 0.42 -0.51 4.44 4.75 1nhsA1 PRO 426 HB2 0.19 0.04 0.04 -0.04 2.28 2.51 1nhsA1 PRO 426 HB3 0.32 0.02 0.12 -0.04 2.02 2.44 1nhsA1 PRO 426 HG2 0.03 0.04 0.04 -0.04 2.03 2.10 1nhsA1 PRO 426 HG3 0.10 0.07 0.05 -0.04 2.03 2.21 1nhsA1 PRO 426 HD2 -0.28 0.13 0.19 -0.04 3.68 3.68 1nhsA1 PRO 426 HD3 -0.82 0.16 0.07 -0.04 3.65 3.02 1nhsA1 ALA 427 H 0.03 0.07 -0.36 -0.55 8.40 7.60 1nhsA1 ALA 427 HA -0.11 0.15 0.76 -0.75 4.34 4.39 1nhsA1 ALA 427 HB3 -0.23 0.00 0.03 -0.04 1.41 1.17 1nhsA1 PHE 428 H 0.19 0.43 0.01 -0.55 8.34 8.42 1nhsA1 PHE 428 HA 0.11 0.22 0.97 -0.75 4.62 5.17 1nhsA1 PHE 428 HB2 0.05 0.03 0.09 -0.04 3.15 3.27 1nhsA1 PHE 428 HB3 0.10 -0.03 -0.02 -0.04 3.06 3.07 1nhsA1 PHE 428 HD2 0.17 -0.03 -0.04 -0.04 7.28 7.33 1nhsA1 PHE 428 HE2 0.08 -0.01 -0.05 -0.04 7.38 7.36 1nhsA1 PHE 428 HZ 0.04 0.01 -0.05 -0.04 7.32 7.28 1nhsA1 ASP 429 H 0.15 0.35 0.20 -0.55 8.40 8.55 1nhsA1 ASP 429 HA 0.11 0.30 0.64 -0.75 4.63 4.92 1nhsA1 ASP 429 HB2 0.06 -0.16 0.20 -0.04 2.71 2.77 1nhsA1 ASP 429 HB3 0.07 0.11 -0.27 -0.04 2.70 2.56 1nhsA1 LYS 430 H 0.07 0.11 0.11 -0.55 8.42 8.15 1nhsA1 LYS 430 HA 0.05 0.09 0.63 -0.75 4.32 4.33 1nhsA1 LYS 430 HB2 0.02 0.10 0.02 -0.04 1.87 1.97 1nhsA1 LYS 430 HB3 -0.02 -0.03 0.02 -0.04 1.79 1.71 1nhsA1 LYS 430 HG2 -0.03 -0.07 -0.17 -0.04 1.46 1.15 1nhsA1 LYS 430 HG3 -0.03 -0.06 -0.47 -0.04 1.46 0.85 1nhsA1 LYS 430 HD2 -0.06 0.10 -0.64 -0.04 1.69 1.05 1nhsA1 LYS 430 HD3 0.00 0.01 -0.18 -0.04 1.68 1.48 1nhsA1 LYS 430 HE2 0.01 0.00 -0.07 -0.04 2.99 2.90 1nhsA1 LYS 430 HE3 -0.01 -0.10 -0.09 -0.04 2.99 2.75 1nhsA1 PRO 431 HA -0.94 0.06 0.38 -0.51 4.44 3.44 1nhsA1 PRO 431 HB2 -0.44 0.02 -0.01 -0.04 2.28 1.80 1nhsA1 PRO 431 HB3 -0.69 0.05 0.05 -0.04 2.02 1.39 1nhsA1 PRO 431 HG2 -0.40 0.04 0.05 -0.04 2.03 1.68 1nhsA1 PRO 431 HG3 -1.62 0.03 0.02 -0.04 2.03 0.42 1nhsA1 PRO 431 HD2 -0.21 0.10 0.15 -0.04 3.68 3.68 1nhsA1 PRO 431 HD3 -0.41 0.09 0.16 -0.04 3.65 3.45 1nhsA1 TRP 432 H 0.05 0.14 -0.30 -0.55 7.97 7.32 1nhsA1 TRP 432 HA -0.04 0.19 0.73 -0.75 4.62 4.74 1nhsA1 TRP 432 HB2 -0.07 -0.05 0.10 -0.04 3.23 3.16 1nhsA1 TRP 432 HB3 -0.06 -0.01 -0.00 -0.04 3.23 3.12 1nhsA1 TRP 432 HD1 -0.09 -0.06 -0.06 -0.04 7.22 6.97 1nhsA1 TRP 432 HE1 -0.04 -0.02 -0.06 -0.04 10.20 10.04 1nhsA1 TRP 432 HE3 -0.06 0.03 0.08 -0.04 7.59 7.60 1nhsA1 TRP 432 HZ2 0.02 -0.03 -0.04 -0.04 7.44 7.35 1nhsA1 TRP 432 HZ3 0.07 0.10 0.04 -0.04 7.13 7.31 1nhsA1 TRP 432 HH2 0.17 -0.02 -0.03 -0.04 7.19 7.27 1nhsA1 ASN 433 H 0.14 0.20 -0.02 -0.55 8.53 8.31 1nhsA1 ASN 433 HA 0.04 0.11 0.55 -0.75 4.76 4.71 1nhsA1 ASN 433 HB2 -0.03 -0.00 0.17 -0.04 2.88 2.97 1nhsA1 ASN 433 HB3 0.03 0.26 0.07 -0.04 2.79 3.10 1nhsA1 ASN 433 HD21 -0.63 -0.01 -0.01 -0.04 7.03 6.35 1nhsA1 ASN 433 HD22 -0.17 0.12 0.01 -0.04 7.74 7.66 1nhsA1 ILE 434 H -0.04 0.19 0.14 -0.55 8.25 7.99 1nhsA1 ILE 434 HA -0.12 0.10 0.33 -0.75 4.18 3.74 1nhsA1 ILE 434 HB -0.02 0.05 0.16 -0.04 1.89 2.04 1nhsA1 ILE 434 HG12 -0.23 -0.03 -0.04 -0.04 1.49 1.15 1nhsA1 ILE 434 HG13 -0.00 0.05 -0.00 -0.04 1.21 1.22 1nhsA1 ILE 434 HG23 -0.23 -0.00 -0.03 -0.04 0.93 0.63 1nhsA1 ILE 434 HD13 0.18 0.01 -0.08 -0.04 0.88 0.95 1nhsA1 ILE 435 H -0.25 0.06 -0.24 -0.55 8.25 7.27 1nhsA1 ILE 435 HA -0.63 0.07 0.31 -0.75 4.18 3.17 1nhsA1 ILE 435 HB -0.11 0.01 0.02 -0.04 1.89 1.76 1nhsA1 ILE 435 HG12 -0.10 0.02 -0.08 -0.04 1.49 1.29 1nhsA1 ILE 435 HG13 -0.33 -0.12 -0.03 -0.04 1.21 0.69 1nhsA1 ILE 435 HG23 0.16 0.04 -0.16 -0.04 0.93 0.92 1nhsA1 ILE 435 HD13 -0.36 0.03 -0.03 -0.04 0.88 0.49 1nhsA1 ASN 436 H 0.14 0.01 -0.19 -0.55 8.53 7.94 1nhsA1 ASN 436 HA 0.08 0.26 0.34 -0.75 4.76 4.68 1nhsA1 ASN 436 HB2 0.28 -0.11 0.08 -0.04 2.88 3.09 1nhsA1 ASN 436 HB3 0.37 0.11 0.06 -0.04 2.79 3.29 1nhsA1 ASN 436 HD21 -0.09 0.27 0.04 -0.04 7.03 7.20 1nhsA1 ASN 436 HD22 0.11 0.35 0.05 -0.04 7.74 8.20 1nhsA1 THR 437 H 0.01 0.62 -0.29 -0.55 8.28 8.08 1nhsA1 THR 437 HA -0.13 0.02 0.31 -0.75 4.39 3.84 1nhsA1 THR 437 HB -0.05 0.05 -0.01 -0.04 4.32 4.27 1nhsA1 THR 437 HG23 -0.04 -0.02 -0.11 -0.04 1.22 1.01 1nhsA1 ALA 438 H -0.11 0.43 -0.20 -0.55 8.40 7.98 1nhsA1 ALA 438 HA 0.04 0.01 0.29 -0.75 4.34 3.93 1nhsA1 ALA 438 HB3 0.20 0.01 0.02 -0.04 1.41 1.60 1nhsA1 ALA 439 H -0.04 0.56 -0.24 -0.55 8.40 8.14 1nhsA1 ALA 439 HA -0.06 -0.04 0.36 -0.75 4.34 3.86 1nhsA1 ALA 439 HB3 -0.06 0.07 -0.03 -0.04 1.41 1.35 1nhsA1 LEU 440 H -0.16 0.66 -0.14 -0.55 8.37 8.18 1nhsA1 LEU 440 HA -0.28 -0.01 0.42 -0.75 4.35 3.73 1nhsA1 LEU 440 HB2 -0.29 0.23 0.18 -0.04 1.64 1.73 1nhsA1 LEU 440 HB3 -0.28 -0.03 -0.01 -0.04 1.64 1.28 1nhsA1 LEU 440 HG -0.56 -0.05 -0.01 -0.04 1.64 0.97 1nhsA1 LEU 440 HD13 -0.61 -0.01 -0.01 -0.04 0.93 0.26 1nhsA1 LEU 440 HD23 -1.03 0.01 -0.10 -0.04 0.89 -0.27 1nhsA1 GLU 441 H -0.10 0.54 -0.12 -0.55 8.60 8.37 1nhsA1 GLU 441 HA -0.07 0.02 0.49 -0.75 4.29 3.97 1nhsA1 GLU 441 HB2 -0.01 0.15 0.15 -0.04 2.09 2.34 1nhsA1 GLU 441 HB3 0.01 -0.06 -0.05 -0.04 1.99 1.85 1nhsA1 GLU 441 HG2 -0.05 0.07 0.01 -0.04 2.34 2.33 1nhsA1 GLU 441 HG3 -0.01 -0.04 -0.02 -0.04 2.34 2.23 1nhsA1 ALA 442 H -0.06 0.43 -0.22 -0.55 8.40 8.01 1nhsA1 ALA 442 HA 0.00 0.01 0.40 -0.75 4.34 4.00 1nhsA1 ALA 442 HB3 -0.30 0.02 0.03 -0.04 1.41 1.12 1nhsA1 VAL 443 H -0.13 0.58 -0.13 -0.55 8.24 8.01 1nhsA1 VAL 443 HA -0.08 -0.01 0.30 -0.75 4.13 3.59 1nhsA1 VAL 443 HB -0.12 0.14 0.15 -0.04 2.12 2.25 1nhsA1 VAL 443 HG13 -0.00 -0.01 -0.14 -0.04 0.97 0.78 1nhsA1 VAL 443 HG23 -0.12 0.02 -0.10 -0.04 0.95 0.71 1nhsA1 LYS 444 H -0.07 0.50 -0.15 -0.55 8.42 8.15 1nhsA1 LYS 444 HA -0.03 -0.02 0.31 -0.75 4.32 3.83 1nhsA1 LYS 444 HB2 -0.03 0.12 0.13 -0.04 1.87 2.05 1nhsA1 LYS 444 HB3 -0.03 -0.05 -0.00 -0.04 1.79 1.67 1nhsA1 LYS 444 HG2 -0.06 -0.05 0.03 -0.04 1.46 1.34 1nhsA1 LYS 444 HG3 -0.08 0.18 0.06 -0.04 1.46 1.58 1nhsA1 LYS 444 HD2 -0.05 0.01 0.02 -0.04 1.69 1.63 1nhsA1 LYS 444 HD3 -0.04 -0.03 -0.00 -0.04 1.68 1.57 1nhsA1 LYS 444 HE2 -0.10 0.00 -0.09 -0.04 2.99 2.76 1nhsA1 LYS 444 HE3 -0.07 -0.04 -0.02 -0.04 2.99 2.82 1nhsA1 GLN 445 H -0.01 0.49 -0.18 -0.55 8.47 8.22 1nhsA1 GLN 445 HA 0.02 -0.02 0.39 -0.75 4.36 4.00 1nhsA1 GLN 445 HB2 0.04 -0.07 0.12 -0.04 2.15 2.20 1nhsA1 GLN 445 HB3 0.06 0.10 0.18 -0.04 2.02 2.32 1nhsA1 GLN 445 HG2 0.14 0.03 -0.15 -0.04 2.40 2.38 1nhsA1 GLN 445 HG3 0.07 -0.03 0.08 -0.04 2.39 2.46 1nhsA1 GLN 445 HE21 0.07 0.00 0.08 -0.04 6.97 7.08 1nhsA1 GLN 445 HE22 0.05 0.00 0.05 -0.04 7.69 7.75 1nhsA1 GLU 446 H -0.00 0.42 -0.52 -0.55 8.60 7.96 1nhsA1 GLU 446 HA 0.04 0.13 0.86 -0.75 4.29 4.57 1nhsA1 GLU 446 HB2 -0.01 0.02 0.04 -0.04 2.09 2.10 1nhsA1 GLU 446 HB3 0.03 -0.06 0.17 -0.04 1.99 2.08 1nhsA1 GLU 446 HG2 0.03 0.17 -0.11 -0.04 2.34 2.40 1nhsA1 GLU 446 HG3 0.02 -0.11 -0.08 -0.04 2.34 2.13 1nhsA1 ARG 447 H 0.00 0.48 -0.33 -0.55 8.46 8.07 1nhsA1 ARG 447 HA 0.00 0.10 0.53 -0.75 4.34 4.22 1nhsA1 ARG 447 HB2 -0.01 0.24 0.17 -0.04 1.90 2.26 1nhsA1 ARG 447 HB3 -0.00 -0.06 0.10 -0.04 1.80 1.79 1nhsA1 ARG 447 HG2 -0.01 -0.06 0.00 -0.04 1.67 1.56 1nhsA1 ARG 447 HG3 -0.00 -0.05 0.03 -0.04 1.67 1.61 1nhsA1 ARG 447 HD2 0.00 0.04 -0.04 -0.04 3.22 3.18 1nhsA1 ARG 447 HD3 -0.01 0.14 -0.17 -0.04 3.22 3.14