============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. PHE 11 1.000 59.154 48.237 17.804 -99.200 -91.000 PHE 16 1.000 49.035 51.788 17.824 -99.200 -91.000 TYR 17 0.840 56.491 51.361 15.233 -99.200 -91.000 PHE 29 1.000 59.036 59.947 5.431 -99.200 -91.000 PHE 31 1.000 54.857 59.464 9.732 -99.200 -91.000 TRP 41 1.040 58.813 63.940 15.353 -99.200 -91.000 TRP6 41 1.020 60.546 62.411 14.915 -99.200 -91.000 HIS 56 0.900 61.596 53.941 4.737 -99.200 -91.000 TYR 58 0.840 60.227 66.011 2.792 -99.200 -91.000 TYR 66 0.840 60.554 72.256 1.058 -99.200 -91.000 TYR 77 0.840 57.615 63.751 20.893 -99.200 -91.000 PHE 85 1.000 64.634 72.386 8.016 -99.200 -91.000 PHE 86 1.000 57.305 74.317 12.847 -99.200 -91.000 TYR 100 0.840 49.339 68.845 9.255 -99.200 -91.000 PHE 102 1.000 56.961 68.189 6.554 -99.200 -91.000 PHE 111 1.000 62.269 59.741 20.304 -99.200 -91.000 TYR 115 0.840 64.680 58.258 15.083 -99.200 -91.000 PHE 120 1.000 59.688 56.056 16.317 -99.200 -91.000 TRP 128 1.040 41.736 67.983 21.370 -99.200 -91.000 TRP6 128 1.020 39.928 69.038 20.283 -99.200 -91.000 PHE 154 1.000 42.231 60.636 16.561 -99.200 -91.000 PHE 156 1.000 44.832 55.483 17.004 -99.200 -91.000 TYR 157 0.840 40.231 46.076 16.042 -99.200 -91.000 HIS 161 0.900 53.263 39.482 17.030 -99.200 -91.000 HIS 164 0.900 42.844 42.035 16.020 -99.200 -91.000 PHE 167 1.000 42.444 48.200 8.949 -99.200 -91.000 PHE 177 1.000 37.736 48.843 12.654 -99.200 -91.000 TYR 178 0.840 31.255 50.060 18.438 -99.200 -91.000 TYR 184 0.840 30.560 58.970 21.796 -99.200 -91.000 HIS 189 0.900 41.687 71.432 31.042 -99.200 -91.000 TYR 192 0.840 48.928 66.166 26.882 -99.200 -91.000 TRP 193 1.040 42.681 63.343 21.554 -99.200 -91.000 TRP6 193 1.020 40.528 63.915 20.800 -99.200 -91.000 HIS 200 0.900 37.924 51.411 44.075 -99.200 -91.000 PHE 226 1.000 46.133 54.744 42.025 -99.200 -91.000 PHE 241 1.000 68.398 53.629 43.980 -99.200 -91.000 PHE 244 1.000 62.577 43.778 35.492 -99.200 -91.000 TYR 245 0.840 57.523 49.256 39.132 -99.200 -91.000 PHE 257 1.000 45.887 49.933 37.033 -99.200 -91.000 PHE 259 1.000 41.667 53.860 35.256 -99.200 -91.000 TYR 266 0.840 34.892 53.813 30.368 -99.200 -91.000 TYR 272 0.840 42.774 43.147 28.370 -99.200 -91.000 TYR 273 0.840 47.931 45.455 35.769 -99.200 -91.000 HIS 276 0.900 52.947 35.850 30.168 -99.200 -91.000 PHE 294 1.000 51.255 63.793 32.934 -99.200 -91.000 PHE 299 1.000 45.534 56.749 37.783 -99.200 -91.000 PHE 305 1.000 41.107 52.630 28.489 -99.200 -91.000 TYR 309 0.840 37.917 49.205 27.928 -99.200 -91.000 PHE 310 1.000 36.210 51.617 17.869 -99.200 -91.000 PHE 313 1.000 41.442 58.519 20.739 -99.200 -91.000 TYR 315 0.840 40.782 66.247 16.398 -99.200 -91.000 HIS 318 0.900 35.429 70.524 21.525 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1smeA1 SER 1 HA -0.01 -0.08 0.18 -0.75 4.49 3.83 1smeA1 SER 1 HB2 -0.01 0.02 0.19 -0.04 3.95 4.10 1smeA1 SER 1 HB3 -0.02 0.06 0.09 -0.04 3.93 4.01 1smeA1 SER 2 H 0.00 0.10 0.02 -0.55 8.46 8.04 1smeA1 SER 2 HA 0.00 0.19 0.67 -0.75 4.49 4.60 1smeA1 SER 2 HB2 0.01 -0.11 0.18 -0.04 3.95 3.99 1smeA1 SER 2 HB3 0.01 0.05 0.21 -0.04 3.93 4.15 1smeA1 ASN 3 H 0.01 0.38 -0.95 -0.55 8.53 7.42 1smeA1 ASN 3 HD21 0.02 0.02 -0.16 -0.04 7.03 6.86 1smeA1 ASN 3 HD22 0.03 0.07 -0.37 -0.04 7.74 7.43 1smeA1 ASN 3 HA 0.01 0.30 0.84 -0.75 4.76 5.16 1smeA1 ASN 3 HB2 0.05 -0.12 -0.37 -0.04 2.88 2.39 1smeA1 ASN 3 HB3 0.04 -0.05 -0.42 -0.04 2.79 2.31 1smeA1 ASP 4 H 0.01 0.40 0.24 -0.55 8.40 8.50 1smeA1 ASP 4 HA 0.01 0.18 0.42 -0.75 4.63 4.49 1smeA1 ASP 4 HB2 -0.00 -0.08 0.10 -0.04 2.71 2.68 1smeA1 ASP 4 HB3 0.02 -0.19 0.09 -0.04 2.70 2.57 1smeA1 ASN 5 H 0.06 0.18 -0.13 -0.55 8.53 8.09 1smeA1 ASN 5 HD21 -0.02 -0.10 -0.04 -0.04 7.03 6.83 1smeA1 ASN 5 HD22 -0.08 0.02 -0.10 -0.04 7.74 7.53 1smeA1 ASN 5 HA 0.17 0.05 0.29 -0.75 4.76 4.52 1smeA1 ASN 5 HB2 -0.01 0.02 -0.22 -0.04 2.88 2.63 1smeA1 ASN 5 HB3 -0.01 -0.02 0.01 -0.04 2.79 2.73 1smeA1 ILE 6 H 0.12 0.66 0.19 -0.55 8.25 8.67 1smeA1 ILE 6 HA 0.11 0.15 0.91 -0.75 4.18 4.60 1smeA1 ILE 6 HB 0.01 -0.05 0.25 -0.04 1.89 2.05 1smeA1 ILE 6 HG12 0.02 -0.00 0.10 -0.04 1.49 1.56 1smeA1 ILE 6 HG13 -0.00 -0.01 0.02 -0.04 1.21 1.18 1smeA1 ILE 6 HG23 0.04 0.05 -0.05 -0.04 0.93 0.93 1smeA1 ILE 6 HD13 -0.06 0.03 0.03 -0.04 0.88 0.84 1smeA1 GLU 7 H 0.11 0.19 0.12 -0.55 8.60 8.47 1smeA1 GLU 7 HA -0.89 0.24 0.71 -0.75 4.29 3.59 1smeA1 GLU 7 HB2 -0.02 0.00 0.15 -0.04 2.09 2.18 1smeA1 GLU 7 HB3 -0.03 -0.06 0.21 -0.04 1.99 2.06 1smeA1 GLU 7 HG2 -0.13 0.00 -0.12 -0.04 2.34 2.05 1smeA1 GLU 7 HG3 -0.53 0.12 0.15 -0.04 2.34 2.03 1smeA1 LEU 8 H -0.33 0.54 0.28 -0.55 8.37 8.32 1smeA1 LEU 8 HA 0.08 0.23 0.86 -0.75 4.35 4.78 1smeA1 LEU 8 HB2 -0.14 -0.08 -0.05 -0.04 1.64 1.32 1smeA1 LEU 8 HB3 0.10 -0.01 -0.03 -0.04 1.64 1.67 1smeA1 LEU 8 HG -0.05 -0.01 -0.25 -0.04 1.64 1.30 1smeA1 LEU 8 HD13 -0.28 0.02 -0.22 -0.04 0.93 0.41 1smeA1 LEU 8 HD23 0.26 -0.02 -0.19 -0.04 0.89 0.90 1smeA1 VAL 9 H 0.18 0.69 0.40 -0.55 8.24 8.95 1smeA1 VAL 9 HA 0.02 0.15 1.09 -0.75 4.13 4.64 1smeA1 VAL 9 HB 0.12 -0.04 0.05 -0.04 2.12 2.21 1smeA1 VAL 9 HG13 0.05 0.04 0.03 -0.04 0.97 1.05 1smeA1 VAL 9 HG23 0.03 0.02 -0.21 -0.04 0.95 0.74 1smeA1 ASP 10 H 0.04 0.15 0.17 -0.55 8.40 8.22 1smeA1 ASP 10 HA 0.09 0.21 0.60 -0.75 4.63 4.77 1smeA1 ASP 10 HB2 0.05 0.08 0.11 -0.04 2.71 2.91 1smeA1 ASP 10 HB3 0.17 -0.01 0.15 -0.04 2.70 2.96 1smeA1 PHE 11 H -0.00 0.71 0.12 -0.55 8.34 8.62 1smeA1 PHE 11 HA -0.17 0.22 0.90 -0.75 4.62 4.82 1smeA1 PHE 11 HB2 -1.13 0.07 -0.08 -0.04 3.15 1.97 1smeA1 PHE 11 HB3 -0.57 -0.08 -0.07 -0.04 3.06 2.30 1smeA1 PHE 11 HD2 -0.06 0.00 -0.01 -0.04 7.28 7.16 1smeA1 PHE 11 HE2 0.06 0.06 -0.03 -0.04 7.38 7.43 1smeA1 PHE 11 HZ 0.05 0.24 0.05 -0.04 7.32 7.62 1smeA1 GLN 12 H -0.38 0.23 0.02 -0.55 8.47 7.80 1smeA1 GLN 12 HE21 0.02 0.05 -0.00 -0.04 6.97 6.99 1smeA1 GLN 12 HE22 -0.10 0.00 -0.00 -0.04 7.69 7.55 1smeA1 GLN 12 HA -0.39 0.06 0.31 -0.75 4.36 3.59 1smeA1 GLN 12 HB2 -0.93 0.10 -0.15 -0.04 2.15 1.13 1smeA1 GLN 12 HB3 -0.38 0.04 0.23 -0.04 2.02 1.87 1smeA1 GLN 12 HG2 -0.40 0.02 0.05 -0.04 2.40 2.03 1smeA1 GLN 12 HG3 -1.16 -0.04 -0.04 -0.04 2.39 1.10 1smeA1 ASN 13 H -0.25 -0.03 -0.40 -0.55 8.53 7.31 1smeA1 ASN 13 HD21 -0.03 0.04 0.04 -0.04 7.03 7.03 1smeA1 ASN 13 HD22 -0.09 -0.01 0.06 -0.04 7.74 7.66 1smeA1 ASN 13 HA -0.10 -0.01 0.23 -0.75 4.76 4.13 1smeA1 ASN 13 HB2 -0.43 -0.10 -0.02 -0.04 2.88 2.30 1smeA1 ASN 13 HB3 -0.18 0.10 -0.01 -0.04 2.79 2.67 1smeA1 ILE 14 H -0.07 0.05 -0.26 -0.55 8.25 7.43 1smeA1 ILE 14 HA 0.02 0.19 0.79 -0.75 4.18 4.42 1smeA1 ILE 14 HB -0.05 -0.00 0.08 -0.04 1.89 1.88 1smeA1 ILE 14 HG12 -0.05 0.17 -0.18 -0.04 1.49 1.39 1smeA1 ILE 14 HG13 -0.01 -0.11 0.02 -0.04 1.21 1.06 1smeA1 ILE 14 HG23 0.04 -0.01 -0.08 -0.04 0.93 0.84 1smeA1 ILE 14 HD13 0.03 0.01 0.14 -0.04 0.88 1.03 1smeA1 MET 15 H -0.00 0.26 0.18 -0.55 8.47 8.36 1smeA1 MET 15 HA 0.03 0.25 0.81 -0.75 4.52 4.86 1smeA1 MET 15 HB2 0.10 0.02 0.10 -0.04 2.15 2.33 1smeA1 MET 15 HB3 -0.09 -0.07 0.21 -0.04 2.03 2.04 1smeA1 MET 15 HG2 0.01 0.06 -0.10 -0.04 2.63 2.56 1smeA1 MET 15 HG3 0.07 0.01 -0.02 -0.04 2.56 2.58 1smeA1 MET 15 HE3 -0.08 0.01 -0.09 -0.04 2.10 1.90 1smeA1 PHE 16 H -0.36 0.27 0.24 -0.55 8.34 7.94 1smeA1 PHE 16 HA -0.15 0.07 0.69 -0.75 4.62 4.47 1smeA1 PHE 16 HB2 -0.00 -0.03 -0.15 -0.04 3.15 2.93 1smeA1 PHE 16 HB3 -0.03 0.13 -0.26 -0.04 3.06 2.86 1smeA1 PHE 16 HD2 0.03 0.06 -0.30 -0.04 7.28 7.03 1smeA1 PHE 16 HE2 0.04 -0.00 -0.07 -0.04 7.38 7.32 1smeA1 PHE 16 HZ -0.62 -0.04 -0.04 -0.04 7.32 6.58 1smeA1 TYR 17 H 0.27 0.71 0.37 -0.55 8.29 9.09 1smeA1 TYR 17 HA 0.02 0.25 1.10 -0.75 4.56 5.17 1smeA1 TYR 17 HB2 0.09 0.03 0.04 -0.04 3.06 3.18 1smeA1 TYR 17 HB3 0.05 -0.03 0.09 -0.04 2.98 3.06 1smeA1 TYR 17 HD2 -0.07 0.20 -0.21 -0.04 7.15 7.03 1smeA1 TYR 17 HE2 -0.39 -0.04 -0.08 -0.04 6.85 6.30 1smeA1 GLY 18 H 0.20 0.57 0.38 -0.55 8.43 9.03 1smeA1 GLY 18 HA2 0.14 0.21 0.69 -0.51 4.01 4.53 1smeA1 GLY 18 HA3 0.16 0.03 0.27 -0.51 4.01 3.96 1smeA1 ASP 19 H 0.09 0.18 0.20 -0.55 8.40 8.32 1smeA1 ASP 19 HA 0.23 0.23 1.15 -0.75 4.63 5.48 1smeA1 ASP 19 HB2 0.06 -0.03 0.12 -0.04 2.71 2.82 1smeA1 ASP 19 HB3 0.08 0.00 0.16 -0.04 2.70 2.89 1smeA1 ALA 20 H 0.31 0.69 0.46 -0.55 8.40 9.31 1smeA1 ALA 20 HA 0.06 0.15 0.46 -0.75 4.34 4.25 1smeA1 ALA 20 HB3 -0.17 0.01 -0.14 -0.04 1.41 1.07 1smeA1 GLU 21 H 0.06 0.15 0.12 -0.55 8.60 8.38 1smeA1 GLU 21 HA 0.39 0.19 1.00 -0.75 4.29 5.11 1smeA1 GLU 21 HB2 0.12 0.65 -0.07 -0.04 2.09 2.75 1smeA1 GLU 21 HB3 0.11 -0.14 -0.44 -0.04 1.99 1.48 1smeA1 GLU 21 HG2 0.06 -0.12 0.12 -0.04 2.34 2.36 1smeA1 GLU 21 HG3 0.06 0.02 -0.12 -0.04 2.34 2.26 1smeA1 VAL 22 H 0.33 0.40 0.25 -0.55 8.24 8.67 1smeA1 VAL 22 HA -0.04 0.33 0.95 -0.75 4.13 4.62 1smeA1 VAL 22 HB -0.48 -0.05 -0.13 -0.04 2.12 1.43 1smeA1 VAL 22 HG13 -0.81 0.00 -0.11 -0.04 0.97 0.01 1smeA1 VAL 22 HG23 -0.58 -0.01 -0.28 -0.04 0.95 0.04 1smeA1 GLY 23 H 0.16 0.18 0.01 -0.55 8.43 8.23 1smeA1 GLY 23 HA2 0.39 -0.12 0.33 -0.51 4.01 4.11 1smeA1 GLY 23 HA3 0.35 0.18 0.65 -0.51 4.01 4.67 1smeA1 ASP 24 H 0.18 -0.05 0.10 -0.55 8.40 8.08 1smeA1 ASP 24 HA 0.11 0.13 0.47 -0.75 4.63 4.59 1smeA1 ASP 24 HB2 0.09 0.11 0.10 -0.04 2.71 2.97 1smeA1 ASP 24 HB3 0.12 -0.37 0.16 -0.04 2.70 2.57 1smeA1 ASN 25 H 0.10 -0.11 -0.22 -0.55 8.53 7.76 1smeA1 ASN 25 HD21 0.04 0.01 -0.08 -0.04 7.03 6.97 1smeA1 ASN 25 HD22 0.03 -0.06 -0.00 -0.04 7.74 7.67 1smeA1 ASN 25 HA 0.05 0.12 0.55 -0.75 4.76 4.72 1smeA1 ASN 25 HB2 0.04 -0.08 0.14 -0.04 2.88 2.94 1smeA1 ASN 25 HB3 0.05 0.00 0.11 -0.04 2.79 2.91 1smeA1 GLN 26 H 0.04 0.02 0.01 -0.55 8.47 8.00 1smeA1 GLN 26 HE21 0.00 -0.00 -0.04 -0.04 6.97 6.89 1smeA1 GLN 26 HE22 0.01 0.03 -0.07 -0.04 7.69 7.62 1smeA1 GLN 26 HA 0.05 0.20 0.26 -0.75 4.36 4.12 1smeA1 GLN 26 HB2 0.02 0.01 0.03 -0.04 2.15 2.17 1smeA1 GLN 26 HB3 0.01 -0.11 0.15 -0.04 2.02 2.02 1smeA1 GLN 26 HG2 0.00 0.01 -0.50 -0.04 2.40 1.87 1smeA1 GLN 26 HG3 0.03 0.04 -0.19 -0.04 2.39 2.22 1smeA1 GLN 27 H 0.01 -0.01 0.02 -0.55 8.47 7.94 1smeA1 GLN 27 HE21 0.02 0.11 -0.11 -0.04 6.97 6.95 1smeA1 GLN 27 HE22 0.13 -0.03 -0.16 -0.04 7.69 7.59 1smeA1 GLN 27 HA -0.07 0.01 0.36 -0.75 4.36 3.90 1smeA1 GLN 27 HB2 0.21 0.56 -0.06 -0.04 2.15 2.82 1smeA1 GLN 27 HB3 0.25 -0.09 0.13 -0.04 2.02 2.27 1smeA1 GLN 27 HG2 0.03 0.03 0.04 -0.04 2.40 2.47 1smeA1 GLN 27 HG3 0.07 -0.09 -0.13 -0.04 2.39 2.20 1smeA1 PRO 28 HA 0.01 0.15 0.54 -0.51 4.44 4.63 1smeA1 PRO 28 HB2 -0.19 0.02 -0.04 -0.04 2.28 2.03 1smeA1 PRO 28 HB3 -0.08 0.01 0.00 -0.04 2.02 1.91 1smeA1 PRO 28 HG2 -0.40 0.05 0.06 -0.04 2.03 1.71 1smeA1 PRO 28 HG3 -0.14 0.03 0.04 -0.04 2.03 1.92 1smeA1 PRO 28 HD2 -0.17 0.09 0.20 -0.04 3.68 3.75 1smeA1 PRO 28 HD3 -0.08 -0.00 0.12 -0.04 3.65 3.65 1smeA1 PHE 29 H 0.11 0.45 0.37 -0.55 8.34 8.71 1smeA1 PHE 29 HA -0.35 0.14 0.84 -0.75 4.62 4.50 1smeA1 PHE 29 HB2 -0.23 0.07 -0.01 -0.04 3.15 2.94 1smeA1 PHE 29 HB3 -0.94 -0.04 -0.06 -0.04 3.06 1.98 1smeA1 PHE 29 HD2 -0.12 0.02 -0.04 -0.04 7.28 7.11 1smeA1 PHE 29 HE2 0.03 0.12 -0.13 -0.04 7.38 7.36 1smeA1 PHE 29 HZ 0.16 -0.14 -0.37 -0.04 7.32 6.93 1smeA1 THR 30 H -0.22 0.20 0.23 -0.55 8.28 7.95 1smeA1 THR 30 HA -0.04 0.12 0.74 -0.75 4.39 4.46 1smeA1 THR 30 HB -0.17 0.00 0.24 -0.04 4.32 4.35 1smeA1 THR 30 HG23 -0.10 0.01 -0.12 -0.04 1.22 0.97 1smeA1 PHE 31 H 0.13 0.72 0.35 -0.55 8.34 8.99 1smeA1 PHE 31 HA -0.19 0.26 1.01 -0.75 4.62 4.94 1smeA1 PHE 31 HB2 -0.12 0.11 -0.08 -0.04 3.15 3.02 1smeA1 PHE 31 HB3 -0.23 -0.10 -0.10 -0.04 3.06 2.59 1smeA1 PHE 31 HD2 -0.23 -0.01 -0.38 -0.04 7.28 6.62 1smeA1 PHE 31 HE2 -0.23 0.13 -0.19 -0.04 7.38 7.05 1smeA1 PHE 31 HZ -0.48 0.01 -0.29 -0.04 7.32 6.52 1smeA1 ILE 32 H -0.19 0.42 0.33 -0.55 8.25 8.27 1smeA1 ILE 32 HA -0.14 0.26 0.82 -0.75 4.18 4.37 1smeA1 ILE 32 HB -0.56 -0.04 0.23 -0.04 1.89 1.48 1smeA1 ILE 32 HG12 -0.17 0.11 0.05 -0.04 1.49 1.44 1smeA1 ILE 32 HG13 -1.21 -0.00 -0.07 -0.04 1.21 -0.11 1smeA1 ILE 32 HG23 -0.28 0.00 -0.14 -0.04 0.93 0.47 1smeA1 ILE 32 HD13 -0.67 0.00 -0.04 -0.04 0.88 0.13 1smeA1 LEU 33 H -0.08 0.29 0.00 -0.55 8.37 8.04 1smeA1 LEU 33 HA -0.08 0.22 0.78 -0.75 4.35 4.52 1smeA1 LEU 33 HB2 0.36 0.01 0.09 -0.04 1.64 2.07 1smeA1 LEU 33 HB3 0.11 0.02 -0.02 -0.04 1.64 1.70 1smeA1 LEU 33 HG 0.10 -0.02 -0.24 -0.04 1.64 1.44 1smeA1 LEU 33 HD13 0.23 0.00 -0.12 -0.04 0.93 1.01 1smeA1 LEU 33 HD23 -0.09 0.02 -0.17 -0.04 0.89 0.60 1smeA1 ASP 34 H -0.08 0.69 0.08 -0.55 8.40 8.54 1smeA1 ASP 34 HA -0.06 0.09 0.72 -0.75 4.63 4.63 1smeA1 ASP 34 HB2 -0.07 0.12 -0.17 -0.04 2.71 2.55 1smeA1 ASP 34 HB3 0.03 0.01 -0.02 -0.04 2.70 2.68 1smeA1 THR 35 H -0.04 0.31 0.20 -0.55 8.28 8.20 1smeA1 THR 35 HA 0.14 0.13 0.26 -0.75 4.39 4.16 1smeA1 THR 35 HB 0.02 0.10 0.18 -0.04 4.32 4.58 1smeA1 THR 35 HG23 -0.36 0.05 0.03 -0.04 1.22 0.91 1smeA1 GLY 36 H 0.12 -0.11 -0.67 -0.55 8.43 7.22 1smeA1 GLY 36 HA2 0.34 0.18 0.75 -0.51 4.01 4.76 1smeA1 GLY 36 HA3 0.25 -0.04 0.25 -0.51 4.01 3.96 1smeA1 SER 37 H 0.13 0.44 -0.18 -0.55 8.46 8.30 1smeA1 SER 37 HA -0.01 0.18 0.33 -0.75 4.49 4.23 1smeA1 SER 37 HB2 0.12 0.03 0.05 -0.04 3.95 4.11 1smeA1 SER 37 HB3 0.24 0.13 -0.06 -0.04 3.93 4.20 1smeA1 ALA 38 H 0.02 0.33 -0.13 -0.55 8.40 8.08 1smeA1 ALA 38 HA 0.09 0.09 0.74 -0.75 4.34 4.50 1smeA1 ALA 38 HB3 0.08 0.02 -0.32 -0.04 1.41 1.14 1smeA1 ASN 39 H 0.11 0.13 -0.24 -0.55 8.53 7.98 1smeA1 ASN 39 HD21 0.20 0.36 0.12 -0.04 7.03 7.67 1smeA1 ASN 39 HD22 0.17 0.01 0.07 -0.04 7.74 7.95 1smeA1 ASN 39 HA 0.13 0.20 0.73 -0.75 4.76 5.06 1smeA1 ASN 39 HB2 0.10 -0.08 -0.05 -0.04 2.88 2.81 1smeA1 ASN 39 HB3 0.16 0.05 -0.15 -0.04 2.79 2.80 1smeA1 LEU 40 H 0.17 0.25 0.13 -0.55 8.37 8.38 1smeA1 LEU 40 HA -0.01 0.18 0.87 -0.75 4.35 4.64 1smeA1 LEU 40 HB2 0.01 -0.04 0.10 -0.04 1.64 1.66 1smeA1 LEU 40 HB3 0.25 0.09 0.19 -0.04 1.64 2.13 1smeA1 LEU 40 HG 0.08 -0.08 -0.27 -0.04 1.64 1.33 1smeA1 LEU 40 HD13 -0.35 0.02 -0.17 -0.04 0.93 0.39 1smeA1 LEU 40 HD23 0.01 0.01 -0.15 -0.04 0.89 0.72 1smeA1 TRP 41 H -0.07 0.49 0.34 -0.55 7.97 8.19 1smeA1 TRP 41 HE1 0.10 -0.01 -0.06 -0.04 10.20 10.19 1smeA1 TRP 41 HA 0.04 0.10 0.84 -0.75 4.62 4.85 1smeA1 TRP 41 HB2 -0.05 -0.00 0.02 -0.04 3.23 3.16 1smeA1 TRP 41 HB3 -0.03 -0.00 -0.11 -0.04 3.23 3.05 1smeA1 TRP 41 HD1 0.11 0.09 -0.05 -0.04 7.22 7.33 1smeA1 TRP 41 HE3 -0.04 0.04 -0.52 -0.04 7.59 7.04 1smeA1 TRP 41 HZ2 -0.22 0.00 -0.15 -0.04 7.44 7.03 1smeA1 TRP 41 HZ3 -0.05 0.11 -0.09 -0.04 7.13 7.06 1smeA1 TRP 41 HH2 -0.21 0.07 -0.11 -0.04 7.19 6.90 1smeA1 VAL 42 H 0.28 0.68 0.33 -0.55 8.24 8.97 1smeA1 VAL 42 HA -0.07 0.19 0.76 -0.75 4.13 4.25 1smeA1 VAL 42 HB -0.55 -0.06 -0.29 -0.04 2.12 1.18 1smeA1 VAL 42 HG13 -0.33 0.02 -0.29 -0.04 0.97 0.33 1smeA1 VAL 42 HG23 -1.22 0.04 -0.12 -0.04 0.95 -0.39 1smeA1 PRO 43 HA 0.20 0.14 0.70 -0.51 4.44 4.97 1smeA1 PRO 43 HB2 0.24 0.09 0.08 -0.04 2.28 2.64 1smeA1 PRO 43 HB3 0.26 -0.02 0.06 -0.04 2.02 2.28 1smeA1 PRO 43 HG2 0.26 0.08 0.14 -0.04 2.03 2.47 1smeA1 PRO 43 HG3 0.46 0.11 0.06 -0.04 2.03 2.63 1smeA1 PRO 43 HD2 0.30 0.18 0.22 -0.04 3.68 4.34 1smeA1 PRO 43 HD3 0.02 0.07 0.05 -0.04 3.65 3.75 1smeA1 SER 44 H 0.11 0.61 0.33 -0.55 8.46 8.97 1smeA1 SER 44 HA 0.25 0.13 0.82 -0.75 4.49 4.93 1smeA1 SER 44 HB2 0.11 0.01 0.04 -0.04 3.95 4.07 1smeA1 SER 44 HB3 0.08 0.08 -0.01 -0.04 3.93 4.03 1smeA1 VAL 45 H 0.09 0.45 0.21 -0.55 8.24 8.44 1smeA1 VAL 45 HA 0.06 0.15 0.30 -0.75 4.13 3.88 1smeA1 VAL 45 HB 0.02 -0.03 -0.08 -0.04 2.12 1.98 1smeA1 VAL 45 HG13 0.01 0.02 -0.01 -0.04 0.97 0.95 1smeA1 VAL 45 HG23 -0.01 0.10 -0.20 -0.04 0.95 0.80 1smeA1 LYS 46 H 0.09 -0.07 -0.42 -0.55 8.42 7.47 1smeA1 LYS 46 HA 0.06 0.15 0.46 -0.75 4.32 4.23 1smeA1 LYS 46 HB2 0.16 -0.05 -0.03 -0.04 1.87 1.90 1smeA1 LYS 46 HB3 0.13 0.01 0.04 -0.04 1.79 1.93 1smeA1 LYS 46 HG2 0.14 0.01 0.00 -0.04 1.46 1.57 1smeA1 LYS 46 HG3 0.07 0.06 -0.01 -0.04 1.46 1.54 1smeA1 LYS 46 HD2 0.06 -0.05 -0.03 -0.04 1.69 1.62 1smeA1 LYS 46 HD3 0.16 -0.02 0.03 -0.04 1.68 1.81 1smeA1 LYS 46 HE2 0.03 0.05 -0.01 -0.04 2.99 3.03 1smeA1 LYS 46 HE3 0.01 -0.10 0.04 -0.04 2.99 2.90 1smeA1 CYS 47 H 0.07 0.50 -0.56 -0.55 8.50 7.96 1smeA1 CYS 47 HA 0.05 -0.07 0.61 -0.75 4.58 4.41 1smeA1 CYS 47 HB2 0.08 0.01 0.20 -0.04 2.97 3.22 1smeA1 CYS 47 HB3 0.07 0.12 0.05 -0.04 2.97 3.18 1smeA1 THR 48 H 0.03 0.30 0.40 -0.55 8.28 8.46 1smeA1 THR 48 HA 0.03 0.27 0.88 -0.75 4.39 4.82 1smeA1 THR 48 HB 0.02 -0.03 0.10 -0.04 4.32 4.36 1smeA1 THR 48 HG23 0.03 0.06 -0.01 -0.04 1.22 1.26 1smeA1 THR 49 H 0.03 0.11 0.21 -0.55 8.28 8.08 1smeA1 THR 49 HA 0.02 0.11 0.55 -0.75 4.39 4.31 1smeA1 THR 49 HB 0.04 0.02 0.10 -0.04 4.32 4.44 1smeA1 THR 49 HG23 0.05 -0.10 -0.19 -0.04 1.22 0.95 1smeA1 ALA 50 H 0.03 0.16 0.18 -0.55 8.40 8.22 1smeA1 ALA 50 HA 0.01 0.16 0.25 -0.75 4.34 4.01 1smeA1 ALA 50 HB3 0.01 0.03 0.11 -0.04 1.41 1.51 1smeA1 GLY 51 H 0.08 -0.02 -0.35 -0.55 8.43 7.59 1smeA1 GLY 51 HA2 0.02 0.09 0.23 -0.51 4.01 3.83 1smeA1 GLY 51 HA3 0.28 -0.01 0.19 -0.51 4.01 3.96 1smeA1 CYS 52 H 0.09 0.39 -0.57 -0.55 8.50 7.86 1smeA1 CYS 52 HA 0.07 0.12 0.41 -0.75 4.58 4.42 1smeA1 CYS 52 HB2 0.07 0.15 -0.11 -0.04 2.97 3.03 1smeA1 CYS 52 HB3 0.08 0.05 -0.07 -0.04 2.97 2.99 1smeA1 LEU 53 H -0.01 0.51 -0.14 -0.55 8.37 8.18 1smeA1 LEU 53 HA -0.03 0.02 0.25 -0.75 4.35 3.83 1smeA1 LEU 53 HB2 -0.02 0.05 0.16 -0.04 1.64 1.78 1smeA1 LEU 53 HB3 -0.05 0.01 0.01 -0.04 1.64 1.56 1smeA1 LEU 53 HG -0.03 -0.02 0.04 -0.04 1.64 1.59 1smeA1 LEU 53 HD13 -0.02 -0.02 0.00 -0.04 0.93 0.85 1smeA1 LEU 53 HD23 -0.04 0.00 -0.06 -0.04 0.89 0.74 1smeA1 THR 54 H -0.11 0.13 -0.41 -0.55 8.28 7.34 1smeA1 THR 54 HA -0.12 0.07 0.62 -0.75 4.39 4.20 1smeA1 THR 54 HB -0.22 0.12 -0.03 -0.04 4.32 4.15 1smeA1 THR 54 HG23 -0.14 -0.01 0.01 -0.04 1.22 1.05 1smeA1 LYS 55 H -0.13 0.27 -0.19 -0.55 8.42 7.82 1smeA1 LYS 55 HA -0.16 0.08 0.43 -0.75 4.32 3.92 1smeA1 LYS 55 HB2 0.03 0.01 0.05 -0.04 1.87 1.91 1smeA1 LYS 55 HB3 0.04 -0.04 0.16 -0.04 1.79 1.91 1smeA1 LYS 55 HG2 -0.23 0.07 0.14 -0.04 1.46 1.40 1smeA1 LYS 55 HG3 -0.02 -0.09 0.01 -0.04 1.46 1.33 1smeA1 LYS 55 HD2 -0.37 0.00 -0.00 -0.04 1.69 1.28 1smeA1 LYS 55 HD3 -0.34 -0.08 -0.28 -0.04 1.68 0.94 1smeA1 LYS 55 HE2 -1.01 0.05 -0.03 -0.04 2.99 1.96 1smeA1 LYS 55 HE3 -1.94 -0.12 -0.01 -0.04 2.99 0.87 1smeA1 HIS 56 H 0.04 0.08 0.20 -0.55 8.41 8.19 1smeA1 HIS 56 HA -0.13 0.10 0.70 -0.75 4.63 4.54 1smeA1 HIS 56 HB2 -0.28 -0.13 0.25 -0.04 3.26 3.07 1smeA1 HIS 56 HB3 -0.61 0.08 0.05 -0.04 3.20 2.68 1smeA1 HIS 56 HD2 -0.21 -0.03 0.07 -0.04 6.97 6.75 1smeA1 HIS 56 HE1 -0.10 -0.01 -0.01 -0.04 7.75 7.59 1smeA1 LEU 57 H -0.01 0.16 0.09 -0.55 8.37 8.07 1smeA1 LEU 57 HA 0.29 0.37 0.83 -0.75 4.35 5.09 1smeA1 LEU 57 HB2 0.06 -0.07 -0.18 -0.04 1.64 1.41 1smeA1 LEU 57 HB3 0.12 -0.07 -0.54 -0.04 1.64 1.11 1smeA1 LEU 57 HG 0.00 0.11 -0.33 -0.04 1.64 1.38 1smeA1 LEU 57 HD13 0.02 0.01 -0.14 -0.04 0.93 0.78 1smeA1 LEU 57 HD23 0.09 0.08 -0.44 -0.04 0.89 0.58 1smeA1 TYR 58 H 0.38 0.64 0.32 -0.55 8.29 9.07 1smeA1 TYR 58 HA 0.21 0.17 0.74 -0.75 4.56 4.93 1smeA1 TYR 58 HB2 0.49 0.10 -0.14 -0.04 3.06 3.46 1smeA1 TYR 58 HB3 0.16 0.05 -0.02 -0.04 2.98 3.13 1smeA1 TYR 58 HD2 0.16 0.05 -0.22 -0.04 7.15 7.10 1smeA1 TYR 58 HE2 0.15 -0.02 -0.24 -0.04 6.85 6.70 1smeA1 ASP 59 H -0.16 0.31 0.07 -0.55 8.40 8.07 1smeA1 ASP 59 HA -0.30 0.11 0.96 -0.75 4.63 4.64 1smeA1 ASP 59 HB2 -0.08 0.12 -0.04 -0.04 2.71 2.67 1smeA1 ASP 59 HB3 -0.12 0.01 0.14 -0.04 2.70 2.69 1smeA1 SER 60 H -0.60 0.24 0.11 -0.55 8.46 7.66 1smeA1 SER 60 HA -0.49 0.09 0.38 -0.75 4.49 3.71 1smeA1 SER 60 HB2 -1.96 0.09 0.03 -0.04 3.95 2.06 1smeA1 SER 60 HB3 -0.82 0.03 0.06 -0.04 3.93 3.17 1smeA1 SER 61 H -0.20 0.06 -0.07 -0.55 8.46 7.70 1smeA1 SER 61 HA 0.02 0.15 0.24 -0.75 4.49 4.14 1smeA1 SER 61 HB2 0.00 0.07 0.07 -0.04 3.95 4.04 1smeA1 SER 61 HB3 -0.03 -0.02 0.08 -0.04 3.93 3.92 1smeA1 LYS 62 H -0.11 0.14 -0.73 -0.55 8.42 7.16 1smeA1 LYS 62 HA -0.00 0.16 0.64 -0.75 4.32 4.36 1smeA1 LYS 62 HB2 -0.05 0.07 0.09 -0.04 1.87 1.94 1smeA1 LYS 62 HB3 -0.01 -0.02 0.17 -0.04 1.79 1.89 1smeA1 LYS 62 HG2 -0.01 0.05 -0.02 -0.04 1.46 1.43 1smeA1 LYS 62 HG3 -0.04 -0.10 -0.10 -0.04 1.46 1.18 1smeA1 LYS 62 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.63 1smeA1 LYS 62 HD3 -0.03 -0.03 0.01 -0.04 1.68 1.59 1smeA1 LYS 62 HE2 -0.01 -0.01 0.04 -0.04 2.99 2.97 1smeA1 LYS 62 HE3 -0.00 0.01 0.03 -0.04 2.99 2.98 1smeA1 SER 63 H 0.02 0.58 -0.43 -0.55 8.46 8.08 1smeA1 SER 63 HA 0.09 0.04 0.98 -0.75 4.49 4.84 1smeA1 SER 63 HB2 0.16 0.08 -0.00 -0.04 3.95 4.14 1smeA1 SER 63 HB3 0.13 0.23 0.24 -0.04 3.93 4.48 1smeA1 ARG 64 H 0.08 0.18 0.14 -0.55 8.46 8.31 1smeA1 ARG 64 HA 0.08 0.13 0.29 -0.75 4.34 4.09 1smeA1 ARG 64 HB2 0.07 -0.06 0.10 -0.04 1.90 1.96 1smeA1 ARG 64 HB3 0.06 0.07 0.02 -0.04 1.80 1.90 1smeA1 ARG 64 HG2 0.05 0.05 0.04 -0.04 1.67 1.76 1smeA1 ARG 64 HG3 0.05 -0.02 0.08 -0.04 1.67 1.74 1smeA1 ARG 64 HD2 0.04 0.02 0.01 -0.04 3.22 3.24 1smeA1 ARG 64 HD3 0.03 0.02 0.01 -0.04 3.22 3.24 1smeA1 THR 65 H 0.12 -0.08 -0.13 -0.55 8.28 7.64 1smeA1 THR 65 HA 0.09 0.20 0.48 -0.75 4.39 4.40 1smeA1 THR 65 HB 0.15 -0.15 0.08 -0.04 4.32 4.35 1smeA1 THR 65 HG23 0.11 0.01 0.01 -0.04 1.22 1.31 1smeA1 TYR 66 H 0.26 0.45 -0.39 -0.55 8.29 8.06 1smeA1 TYR 66 HA 0.19 0.10 0.47 -0.75 4.56 4.57 1smeA1 TYR 66 HB2 0.20 -0.08 0.19 -0.04 3.06 3.33 1smeA1 TYR 66 HB3 0.10 0.14 0.15 -0.04 2.98 3.32 1smeA1 TYR 66 HD2 0.19 0.10 -0.06 -0.04 7.15 7.34 1smeA1 TYR 66 HE2 0.13 -0.04 -0.05 -0.04 6.85 6.85 1smeA1 GLU 67 H -0.04 0.71 0.36 -0.55 8.60 9.08 1smeA1 GLU 67 HA -0.26 0.09 0.89 -0.75 4.29 4.25 1smeA1 GLU 67 HB2 -0.08 -0.09 0.17 -0.04 2.09 2.05 1smeA1 GLU 67 HB3 -0.12 0.03 0.09 -0.04 1.99 1.94 1smeA1 GLU 67 HG2 -0.06 -0.02 0.01 -0.04 2.34 2.23 1smeA1 GLU 67 HG3 -0.02 0.19 -0.12 -0.04 2.34 2.35 1smeA1 LYS 68 H -0.47 0.15 0.07 -0.55 8.42 7.62 1smeA1 LYS 68 HA -0.38 0.03 0.51 -0.75 4.32 3.73 1smeA1 LYS 68 HB2 0.03 -0.12 0.14 -0.04 1.87 1.88 1smeA1 LYS 68 HB3 -0.20 0.04 0.08 -0.04 1.79 1.67 1smeA1 LYS 68 HG2 -0.11 0.03 0.03 -0.04 1.46 1.36 1smeA1 LYS 68 HG3 -0.08 0.06 -0.20 -0.04 1.46 1.19 1smeA1 LYS 68 HD2 0.00 -0.00 -0.00 -0.04 1.69 1.65 1smeA1 LYS 68 HD3 -0.03 0.03 -0.03 -0.04 1.68 1.61 1smeA1 LYS 68 HE2 -0.03 0.14 -0.08 -0.04 2.99 2.98 1smeA1 LYS 68 HE3 0.02 -0.12 -0.01 -0.04 2.99 2.84 1smeA1 ASP 69 H 0.04 0.10 0.01 -0.55 8.40 8.01 1smeA1 ASP 69 HA -0.01 0.10 0.38 -0.75 4.63 4.34 1smeA1 ASP 69 HB2 0.01 0.22 -0.19 -0.04 2.71 2.71 1smeA1 ASP 69 HB3 0.16 0.13 -0.25 -0.04 2.70 2.70 1smeA1 GLY 70 H 0.22 0.74 0.20 -0.55 8.43 9.04 1smeA1 GLY 70 HA2 -0.15 0.02 0.30 -0.51 4.01 3.67 1smeA1 GLY 70 HA3 -0.10 0.15 0.63 -0.51 4.01 4.18 1smeA1 THR 71 H 0.19 0.08 -0.10 -0.55 8.28 7.90 1smeA1 THR 71 HA 0.10 0.09 0.55 -0.75 4.39 4.37 1smeA1 THR 71 HB 0.25 0.13 0.03 -0.04 4.32 4.69 1smeA1 THR 71 HG23 0.04 0.02 0.02 -0.04 1.22 1.26 1smeA1 LYS 72 H 0.08 0.15 0.34 -0.55 8.42 8.44 1smeA1 LYS 72 HA 0.10 0.23 0.67 -0.75 4.32 4.57 1smeA1 LYS 72 HB2 0.03 -0.04 0.13 -0.04 1.87 1.95 1smeA1 LYS 72 HB3 0.03 0.01 0.17 -0.04 1.79 1.96 1smeA1 LYS 72 HG2 0.06 0.00 0.12 -0.04 1.46 1.60 1smeA1 LYS 72 HG3 0.05 0.08 0.26 -0.04 1.46 1.80 1smeA1 LYS 72 HD2 0.02 -0.02 0.08 -0.04 1.69 1.73 1smeA1 LYS 72 HD3 0.02 -0.02 0.06 -0.04 1.68 1.69 1smeA1 LYS 72 HE2 0.00 0.04 0.08 -0.04 2.99 3.07 1smeA1 LYS 72 HE3 0.00 -0.01 0.05 -0.04 2.99 2.98 1smeA1 VAL 73 H -0.08 0.66 0.38 -0.55 8.24 8.65 1smeA1 VAL 73 HA -0.05 0.18 0.69 -0.75 4.13 4.20 1smeA1 VAL 73 HB -0.36 -0.07 -0.29 -0.04 2.12 1.36 1smeA1 VAL 73 HG13 -0.14 -0.01 -0.06 -0.04 0.97 0.72 1smeA1 VAL 73 HG23 -0.75 0.05 -0.36 -0.04 0.95 -0.15 1smeA1 GLU 74 H -0.12 0.26 0.02 -0.55 8.60 8.22 1smeA1 GLU 74 HA -0.18 0.16 0.82 -0.75 4.29 4.34 1smeA1 GLU 74 HB2 -0.09 0.03 -0.10 -0.04 2.09 1.89 1smeA1 GLU 74 HB3 -0.08 0.01 0.08 -0.04 1.99 1.95 1smeA1 GLU 74 HG2 -0.11 -0.01 -0.27 -0.04 2.34 1.90 1smeA1 GLU 74 HG3 -0.13 -0.03 -0.19 -0.04 2.34 1.95 1smeA1 MET 75 H -0.30 0.75 0.23 -0.55 8.47 8.60 1smeA1 MET 75 HA -0.26 0.11 0.78 -0.75 4.52 4.40 1smeA1 MET 75 HB2 -0.32 -0.01 0.03 -0.04 2.15 1.81 1smeA1 MET 75 HB3 -0.46 -0.04 0.19 -0.04 2.03 1.68 1smeA1 MET 75 HG2 -0.01 0.01 -0.08 -0.04 2.63 2.51 1smeA1 MET 75 HG3 -0.79 0.03 -0.20 -0.04 2.56 1.55 1smeA1 MET 75 HE3 -0.37 0.03 -0.01 -0.04 2.10 1.70 1smeA1 ASN 76 H -0.27 0.23 0.18 -0.55 8.53 8.13 1smeA1 ASN 76 HD21 -0.08 -0.02 -0.07 -0.04 7.03 6.81 1smeA1 ASN 76 HD22 -0.11 0.02 0.05 -0.04 7.74 7.66 1smeA1 ASN 76 HA -0.16 0.15 1.06 -0.75 4.76 5.06 1smeA1 ASN 76 HB2 -0.12 -0.01 0.11 -0.04 2.88 2.82 1smeA1 ASN 76 HB3 -0.08 0.10 -0.06 -0.04 2.79 2.71 1smeA1 TYR 77 H 0.03 0.73 0.39 -0.55 8.29 8.89 1smeA1 TYR 77 HA 0.02 0.19 0.83 -0.75 4.56 4.84 1smeA1 TYR 77 HB2 -0.01 0.01 0.14 -0.04 3.06 3.16 1smeA1 TYR 77 HB3 0.06 -0.15 0.15 -0.04 2.98 3.00 1smeA1 TYR 77 HD2 -0.14 0.08 -0.12 -0.04 7.15 6.93 1smeA1 TYR 77 HE2 -0.05 -0.03 -0.14 -0.04 6.85 6.58 1smeA1 VAL 78 H 0.22 0.15 0.14 -0.55 8.24 8.20 1smeA1 VAL 78 HA 0.05 0.15 0.47 -0.75 4.13 4.05 1smeA1 VAL 78 HB 0.12 -0.04 0.05 -0.04 2.12 2.21 1smeA1 VAL 78 HG13 0.03 0.01 -0.05 -0.04 0.97 0.93 1smeA1 VAL 78 HG23 0.04 0.01 0.01 -0.04 0.95 0.97 1smeA1 SER 79 H 0.22 -0.08 -0.22 -0.55 8.46 7.83 1smeA1 SER 79 HA 0.14 0.28 0.90 -0.75 4.49 5.06 1smeA1 SER 79 HB2 0.26 -0.04 0.00 -0.04 3.95 4.13 1smeA1 SER 79 HB3 0.20 0.02 0.04 -0.04 3.93 4.15 1smeA1 GLY 80 H 0.24 0.10 -0.11 -0.55 8.43 8.11 1smeA1 GLY 80 HA2 0.21 0.25 0.50 -0.51 4.01 4.46 1smeA1 GLY 80 HA3 0.61 0.00 0.39 -0.51 4.01 4.51 1smeA1 THR 81 H 0.07 0.49 0.04 -0.55 8.28 8.33 1smeA1 THR 81 HA -0.11 0.38 0.97 -0.75 4.39 4.87 1smeA1 THR 81 HB -0.05 -0.08 -0.02 -0.04 4.32 4.13 1smeA1 THR 81 HG23 -0.12 -0.01 -0.29 -0.04 1.22 0.76 1smeA1 VAL 82 H -0.29 0.48 0.17 -0.55 8.24 8.05 1smeA1 VAL 82 HA -0.35 0.10 0.87 -0.75 4.13 4.01 1smeA1 VAL 82 HB -0.87 0.02 -0.25 -0.04 2.12 0.97 1smeA1 VAL 82 HG13 -1.47 -0.01 -0.06 -0.04 0.97 -0.61 1smeA1 VAL 82 HG23 -0.89 0.03 0.02 -0.04 0.95 0.07 1smeA1 SER 83 H -0.24 0.39 0.33 -0.55 8.46 8.40 1smeA1 SER 83 HA -0.21 0.29 1.14 -0.75 4.49 4.95 1smeA1 SER 83 HB2 -0.10 -0.11 0.14 -0.04 3.95 3.83 1smeA1 SER 83 HB3 -0.09 0.11 0.19 -0.04 3.93 4.10 1smeA1 GLY 84 H -0.15 0.59 0.36 -0.55 8.43 8.69 1smeA1 GLY 84 HA2 -0.11 0.00 0.52 -0.51 4.01 3.92 1smeA1 GLY 84 HA3 -0.28 0.18 0.40 -0.51 4.01 3.79 1smeA1 PHE 85 H -0.69 0.44 0.22 -0.55 8.34 7.76 1smeA1 PHE 85 HA -0.13 0.26 0.61 -0.75 4.62 4.60 1smeA1 PHE 85 HB2 0.02 -0.12 -0.39 -0.04 3.15 2.62 1smeA1 PHE 85 HB3 -0.02 0.06 -0.27 -0.04 3.06 2.80 1smeA1 PHE 85 HD2 0.03 0.18 -0.23 -0.04 7.28 7.22 1smeA1 PHE 85 HE2 0.09 -0.02 -0.05 -0.04 7.38 7.36 1smeA1 PHE 85 HZ 0.07 -0.05 -0.02 -0.04 7.32 7.28 1smeA1 PHE 86 H 0.21 0.62 0.12 -0.55 8.34 8.73 1smeA1 PHE 86 HA -0.10 0.32 0.77 -0.75 4.62 4.86 1smeA1 PHE 86 HB2 0.00 -0.16 0.16 -0.04 3.15 3.11 1smeA1 PHE 86 HB3 -0.09 0.07 0.09 -0.04 3.06 3.09 1smeA1 PHE 86 HD2 -0.07 0.14 0.03 -0.04 7.28 7.35 1smeA1 PHE 86 HE2 -0.05 -0.00 -0.12 -0.04 7.38 7.17 1smeA1 PHE 86 HZ -0.05 0.05 -0.29 -0.04 7.32 6.99 1smeA1 SER 87 H -0.13 0.63 0.37 -0.55 8.46 8.78 1smeA1 SER 87 HA 0.11 0.06 0.45 -0.75 4.49 4.35 1smeA1 SER 87 HB2 -0.27 -0.04 -0.16 -0.04 3.95 3.44 1smeA1 SER 87 HB3 0.52 0.05 -0.00 -0.04 3.93 4.46 1smeA1 LYS 88 H -0.03 0.72 0.35 -0.55 8.42 8.90 1smeA1 LYS 88 HA -0.18 0.23 1.03 -0.75 4.32 4.65 1smeA1 LYS 88 HB2 -0.10 -0.05 -0.04 -0.04 1.87 1.65 1smeA1 LYS 88 HB3 -0.07 0.07 0.16 -0.04 1.79 1.91 1smeA1 LYS 88 HG2 0.04 -0.02 -0.21 -0.04 1.46 1.23 1smeA1 LYS 88 HG3 0.02 0.11 -0.23 -0.04 1.46 1.32 1smeA1 LYS 88 HD2 -0.05 -0.02 -0.11 -0.04 1.69 1.47 1smeA1 LYS 88 HD3 -0.03 -0.01 -0.06 -0.04 1.68 1.54 1smeA1 LYS 88 HE2 0.03 -0.04 -0.12 -0.04 2.99 2.83 1smeA1 LYS 88 HE3 0.04 0.05 -0.37 -0.04 2.99 2.67 1smeA1 ASP 89 H 0.24 0.81 0.35 -0.55 8.40 9.25 1smeA1 ASP 89 HA 0.23 0.16 0.31 -0.75 4.63 4.58 1smeA1 ASP 89 HB2 0.61 0.03 -0.41 -0.04 2.71 2.91 1smeA1 ASP 89 HB3 0.38 0.08 -0.06 -0.04 2.70 3.06 1smeA1 LEU 90 H 0.18 -0.01 -0.00 -0.55 8.37 7.99 1smeA1 LEU 90 HA 0.11 0.12 0.42 -0.75 4.35 4.25 1smeA1 LEU 90 HB2 0.11 -0.10 0.01 -0.04 1.64 1.61 1smeA1 LEU 90 HB3 0.10 0.21 -0.20 -0.04 1.64 1.71 1smeA1 LEU 90 HG 0.05 -0.04 -0.10 -0.04 1.64 1.51 1smeA1 LEU 90 HD13 0.06 -0.00 -0.22 -0.04 0.93 0.73 1smeA1 LEU 90 HD23 0.06 0.04 -0.06 -0.04 0.89 0.88 1smeA1 VAL 91 H 0.06 0.17 0.23 -0.55 8.24 8.14 1smeA1 VAL 91 HA -0.00 0.41 0.83 -0.75 4.13 4.61 1smeA1 VAL 91 HB -0.02 -0.02 0.17 -0.04 2.12 2.20 1smeA1 VAL 91 HG13 -0.14 -0.03 -0.15 -0.04 0.97 0.61 1smeA1 VAL 91 HG23 0.14 0.01 -0.19 -0.04 0.95 0.86 1smeA1 THR 92 H 0.01 0.68 0.19 -0.55 8.28 8.62 1smeA1 THR 92 HA -0.01 0.35 1.13 -0.75 4.39 5.10 1smeA1 THR 92 HB 0.03 -0.04 0.10 -0.04 4.32 4.37 1smeA1 THR 92 HG23 0.01 -0.01 -0.35 -0.04 1.22 0.84 1smeA1 VAL 93 H -0.06 0.44 0.11 -0.55 8.24 8.18 1smeA1 VAL 93 HA -0.06 0.08 0.55 -0.75 4.13 3.95 1smeA1 VAL 93 HB -0.10 -0.02 0.15 -0.04 2.12 2.11 1smeA1 VAL 93 HG13 -0.13 -0.00 -0.03 -0.04 0.97 0.76 1smeA1 VAL 93 HG23 -0.17 0.02 -0.06 -0.04 0.95 0.70 1smeA1 GLY 94 H -0.00 0.25 0.21 -0.55 8.43 8.34 1smeA1 GLY 94 HA2 0.03 0.04 0.44 -0.51 4.01 4.00 1smeA1 GLY 94 HA3 0.01 -0.04 0.22 -0.51 4.01 3.69 1smeA1 ASN 95 H -0.01 0.52 0.14 -0.55 8.53 8.64 1smeA1 ASN 95 HD21 0.00 0.04 -0.10 -0.04 7.03 6.93 1smeA1 ASN 95 HD22 0.01 0.03 -0.06 -0.04 7.74 7.68 1smeA1 ASN 95 HA 0.01 0.02 0.15 -0.75 4.76 4.18 1smeA1 ASN 95 HB2 0.01 -0.04 0.14 -0.04 2.88 2.95 1smeA1 ASN 95 HB3 0.01 0.28 0.29 -0.04 2.79 3.33 1smeA1 LEU 96 H -0.01 0.12 0.29 -0.55 8.37 8.23 1smeA1 LEU 96 HA -0.01 0.13 0.64 -0.75 4.35 4.36 1smeA1 LEU 96 HB2 -0.04 -0.02 0.14 -0.04 1.64 1.68 1smeA1 LEU 96 HB3 -0.03 0.06 0.07 -0.04 1.64 1.70 1smeA1 LEU 96 HG -0.02 -0.08 0.01 -0.04 1.64 1.51 1smeA1 LEU 96 HD13 -0.03 -0.00 -0.10 -0.04 0.93 0.76 1smeA1 LEU 96 HD23 -0.01 0.04 -0.01 -0.04 0.89 0.87 1smeA1 SER 97 H -0.01 0.27 0.26 -0.55 8.46 8.43 1smeA1 SER 97 HA -0.01 0.40 0.96 -0.75 4.49 5.08 1smeA1 SER 97 HB2 0.01 -0.00 -0.04 -0.04 3.95 3.88 1smeA1 SER 97 HB3 0.02 -0.09 -0.04 -0.04 3.93 3.78 1smeA1 LEU 98 H 0.01 0.21 0.24 -0.55 8.37 8.29 1smeA1 LEU 98 HA 0.02 0.15 0.51 -0.75 4.35 4.28 1smeA1 LEU 98 HB2 -0.00 0.07 0.07 -0.04 1.64 1.74 1smeA1 LEU 98 HB3 -0.04 0.04 -0.39 -0.04 1.64 1.20 1smeA1 LEU 98 HG 0.03 -0.02 -0.51 -0.04 1.64 1.09 1smeA1 LEU 98 HD13 -0.05 0.01 -0.14 -0.04 0.93 0.71 1smeA1 LEU 98 HD23 -0.22 -0.01 -0.08 -0.04 0.89 0.53 1smeA1 PRO 99 HA 0.11 0.03 0.41 -0.51 4.44 4.48 1smeA1 PRO 99 HB2 0.06 0.02 0.16 -0.04 2.28 2.47 1smeA1 PRO 99 HB3 0.06 0.03 0.03 -0.04 2.02 2.10 1smeA1 PRO 99 HG2 0.04 0.06 0.07 -0.04 2.03 2.15 1smeA1 PRO 99 HG3 0.05 0.01 0.03 -0.04 2.03 2.08 1smeA1 PRO 99 HD2 0.04 0.14 0.20 -0.04 3.68 4.02 1smeA1 PRO 99 HD3 0.04 0.13 0.12 -0.04 3.65 3.90 1smeA1 TYR 100 H 0.22 0.66 0.44 -0.55 8.29 9.06 1smeA1 TYR 100 HA 0.03 0.17 1.04 -0.75 4.56 5.05 1smeA1 TYR 100 HB2 0.02 0.05 -0.12 -0.04 3.06 2.97 1smeA1 TYR 100 HB3 0.09 -0.02 -0.06 -0.04 2.98 2.96 1smeA1 TYR 100 HD2 0.01 0.03 -0.02 -0.04 7.15 7.13 1smeA1 TYR 100 HE2 -0.02 0.01 0.01 -0.04 6.85 6.81 1smeA1 LYS 101 H -0.67 0.16 0.19 -0.55 8.42 7.55 1smeA1 LYS 101 HA -0.21 0.17 0.91 -0.75 4.32 4.43 1smeA1 LYS 101 HB2 -0.21 0.00 0.09 -0.04 1.87 1.71 1smeA1 LYS 101 HB3 -0.36 -0.04 0.18 -0.04 1.79 1.53 1smeA1 LYS 101 HG2 -0.04 0.06 -0.10 -0.04 1.46 1.34 1smeA1 LYS 101 HG3 -0.17 -0.01 0.02 -0.04 1.46 1.26 1smeA1 LYS 101 HD2 -0.27 0.00 0.00 -0.04 1.69 1.38 1smeA1 LYS 101 HD3 -0.31 -0.00 -0.05 -0.04 1.68 1.28 1smeA1 LYS 101 HE2 -1.71 -0.02 -0.02 -0.04 2.99 1.19 1smeA1 LYS 101 HE3 -0.59 -0.05 -0.01 -0.04 2.99 2.30 1smeA1 PHE 102 H -0.51 0.58 0.36 -0.55 8.34 8.22 1smeA1 PHE 102 HA 0.01 0.15 0.76 -0.75 4.62 4.79 1smeA1 PHE 102 HB2 -0.00 0.02 -0.02 -0.04 3.15 3.10 1smeA1 PHE 102 HB3 -0.01 -0.01 -0.25 -0.04 3.06 2.75 1smeA1 PHE 102 HD2 -0.05 0.08 -0.43 -0.04 7.28 6.85 1smeA1 PHE 102 HE2 -0.09 -0.04 -0.30 -0.04 7.38 6.91 1smeA1 PHE 102 HZ -0.24 -0.06 -0.30 -0.04 7.32 6.68 1smeA1 ILE 103 H 0.35 0.43 0.28 -0.55 8.25 8.76 1smeA1 ILE 103 HA -0.27 0.24 0.85 -0.75 4.18 4.25 1smeA1 ILE 103 HB 0.04 -0.08 0.04 -0.04 1.89 1.85 1smeA1 ILE 103 HG12 -0.48 -0.04 -0.23 -0.04 1.49 0.69 1smeA1 ILE 103 HG13 -0.56 0.09 -0.45 -0.04 1.21 0.25 1smeA1 ILE 103 HG23 -0.37 -0.01 -0.41 -0.04 0.93 0.10 1smeA1 ILE 103 HD13 0.09 0.10 -0.19 -0.04 0.88 0.84 1smeA1 GLU 104 H -0.37 0.74 0.17 -0.55 8.60 8.59 1smeA1 GLU 104 HA 0.06 0.22 0.77 -0.75 4.29 4.57 1smeA1 GLU 104 HB2 -1.05 0.08 0.17 -0.04 2.09 1.25 1smeA1 GLU 104 HB3 -0.37 -0.05 0.05 -0.04 1.99 1.58 1smeA1 GLU 104 HG2 0.36 0.05 -0.08 -0.04 2.34 2.63 1smeA1 GLU 104 HG3 0.32 0.01 -0.15 -0.04 2.34 2.48 1smeA1 VAL 105 H 0.04 0.76 0.19 -0.55 8.24 8.68 1smeA1 VAL 105 HA -0.23 0.14 0.60 -0.75 4.13 3.89 1smeA1 VAL 105 HB -0.00 0.05 -0.10 -0.04 2.12 2.02 1smeA1 VAL 105 HG13 -0.36 0.04 -0.16 -0.04 0.97 0.44 1smeA1 VAL 105 HG23 -0.59 -0.00 -0.24 -0.04 0.95 0.08 1smeA1 ILE 106 H -0.13 0.53 0.46 -0.55 8.25 8.56 1smeA1 ILE 106 HA 0.01 0.13 0.81 -0.75 4.18 4.38 1smeA1 ILE 106 HB 0.05 0.10 -0.04 -0.04 1.89 1.96 1smeA1 ILE 106 HG12 -0.03 0.03 0.07 -0.04 1.49 1.52 1smeA1 ILE 106 HG13 0.02 -0.03 -0.16 -0.04 1.21 0.99 1smeA1 ILE 106 HG23 0.04 0.03 -0.36 -0.04 0.93 0.60 1smeA1 ILE 106 HD13 0.18 0.02 -0.05 -0.04 0.88 0.99 1smeA1 ASP 107 H -0.11 0.39 0.24 -0.55 8.40 8.38 1smeA1 ASP 107 HA -0.02 0.09 0.96 -0.75 4.63 4.91 1smeA1 ASP 107 HB2 -0.03 0.11 0.00 -0.04 2.71 2.75 1smeA1 ASP 107 HB3 -0.07 -0.04 0.24 -0.04 2.70 2.78 1smeA1 THR 108 H -0.01 0.18 0.07 -0.55 8.28 7.97 1smeA1 THR 108 HA -0.17 0.24 0.81 -0.75 4.39 4.52 1smeA1 THR 108 HB -0.12 0.08 0.10 -0.04 4.32 4.34 1smeA1 THR 108 HG23 -0.13 0.03 -0.23 -0.04 1.22 0.86 1smeA1 ASN 109 H -0.02 0.07 -0.12 -0.55 8.53 7.92 1smeA1 ASN 109 HD21 0.01 0.04 0.06 -0.04 7.03 7.09 1smeA1 ASN 109 HD22 -0.00 0.04 0.06 -0.04 7.74 7.79 1smeA1 ASN 109 HA 0.04 0.09 0.39 -0.75 4.76 4.52 1smeA1 ASN 109 HB2 -0.00 -0.02 0.10 -0.04 2.88 2.92 1smeA1 ASN 109 HB3 0.01 0.11 -0.02 -0.04 2.79 2.85 1smeA1 GLY 110 H -0.00 0.08 -0.17 -0.55 8.43 7.79 1smeA1 GLY 110 HA2 0.04 0.20 0.66 -0.51 4.01 4.40 1smeA1 GLY 110 HA3 0.02 0.01 0.35 -0.51 4.01 3.88 1smeA1 PHE 111 H 0.14 0.26 -0.63 -0.55 8.34 7.56 1smeA1 PHE 111 HA 0.04 0.20 0.84 -0.75 4.62 4.94 1smeA1 PHE 111 HB2 -0.09 0.15 -0.13 -0.04 3.15 3.03 1smeA1 PHE 111 HB3 -0.09 0.04 0.08 -0.04 3.06 3.05 1smeA1 PHE 111 HD2 -0.04 0.07 -0.04 -0.04 7.28 7.22 1smeA1 PHE 111 HE2 0.43 0.01 -0.20 -0.04 7.38 7.58 1smeA1 PHE 111 HZ 0.07 0.01 -0.13 -0.04 7.32 7.23 1smeA1 GLU 112 H 0.08 0.27 -0.15 -0.55 8.60 8.25 1smeA1 GLU 112 HA -0.02 -0.00 0.76 -0.75 4.29 4.27 1smeA1 GLU 112 HB2 0.03 0.13 0.07 -0.04 2.09 2.28 1smeA1 GLU 112 HB3 0.01 0.02 0.06 -0.04 1.99 2.05 1smeA1 GLU 112 HG2 0.08 0.04 -0.11 -0.04 2.34 2.30 1smeA1 GLU 112 HG3 0.05 -0.02 0.02 -0.04 2.34 2.35 1smeA1 PRO 113 HA -0.01 0.02 0.34 -0.51 4.44 4.27 1smeA1 PRO 113 HB2 -0.02 0.07 0.00 -0.04 2.28 2.29 1smeA1 PRO 113 HB3 -0.01 0.04 0.08 -0.04 2.02 2.10 1smeA1 PRO 113 HG2 -0.01 0.04 0.02 -0.04 2.03 2.03 1smeA1 PRO 113 HG3 -0.01 0.07 0.06 -0.04 2.03 2.11 1smeA1 PRO 113 HD2 -0.00 0.17 0.47 -0.04 3.68 4.28 1smeA1 PRO 113 HD3 -0.00 0.10 0.09 -0.04 3.65 3.79 1smeA1 THR 114 H -0.08 0.21 -0.21 -0.55 8.28 7.65 1smeA1 THR 114 HA -0.06 0.06 0.27 -0.75 4.39 3.90 1smeA1 THR 114 HB -0.68 0.10 0.03 -0.04 4.32 3.72 1smeA1 THR 114 HG23 -0.17 0.00 -0.14 -0.04 1.22 0.87 1smeA1 TYR 115 H -0.30 0.60 0.08 -0.55 8.29 8.11 1smeA1 TYR 115 HA -0.37 0.04 0.30 -0.75 4.56 3.78 1smeA1 TYR 115 HB2 -0.13 0.14 0.15 -0.04 3.06 3.17 1smeA1 TYR 115 HB3 -0.07 -0.15 0.06 -0.04 2.98 2.78 1smeA1 TYR 115 HD2 -0.11 -0.14 -0.08 -0.04 7.15 6.78 1smeA1 TYR 115 HE2 -0.04 -0.03 -0.26 -0.04 6.85 6.47 1smeA1 THR 116 H -0.01 0.01 -0.05 -0.55 8.28 7.68 1smeA1 THR 116 HA -0.22 0.15 0.50 -0.75 4.39 4.06 1smeA1 THR 116 HB -0.04 0.01 0.10 -0.04 4.32 4.35 1smeA1 THR 116 HG23 -0.05 0.01 -0.06 -0.04 1.22 1.07 1smeA1 ALA 117 H -0.08 0.39 -0.39 -0.55 8.40 7.77 1smeA1 ALA 117 HA -0.03 0.08 0.61 -0.75 4.34 4.24 1smeA1 ALA 117 HB3 0.01 -0.05 -0.03 -0.04 1.41 1.30 1smeA1 SER 118 H -0.17 0.37 -0.11 -0.55 8.46 8.00 1smeA1 SER 118 HA -0.02 0.09 0.86 -0.75 4.49 4.67 1smeA1 SER 118 HB2 -0.04 -0.23 0.05 -0.04 3.95 3.68 1smeA1 SER 118 HB3 0.11 -0.06 0.01 -0.04 3.93 3.96 1smeA1 THR 119 H -0.53 0.03 0.11 -0.55 8.28 7.35 1smeA1 THR 119 HA -0.19 0.29 0.70 -0.75 4.39 4.44 1smeA1 THR 119 HB 0.12 -0.07 0.03 -0.04 4.32 4.36 1smeA1 THR 119 HG23 0.04 -0.00 0.05 -0.04 1.22 1.27 1smeA1 PHE 120 H -0.49 -0.00 -0.18 -0.55 8.34 7.12 1smeA1 PHE 120 HA -0.57 0.08 0.52 -0.75 4.62 3.90 1smeA1 PHE 120 HB2 -0.63 0.00 -0.16 -0.04 3.15 2.31 1smeA1 PHE 120 HB3 -1.62 -0.04 -0.13 -0.04 3.06 1.22 1smeA1 PHE 120 HD2 -0.31 -0.01 -0.27 -0.04 7.28 6.66 1smeA1 PHE 120 HE2 0.11 -0.03 -0.25 -0.04 7.38 7.17 1smeA1 PHE 120 HZ 0.55 -0.06 -0.17 -0.04 7.32 7.60 1smeA1 ASP 121 H -0.22 0.52 0.32 -0.55 8.40 8.48 1smeA1 ASP 121 HA -0.14 0.18 0.78 -0.75 4.63 4.70 1smeA1 ASP 121 HB2 -0.20 0.00 0.28 -0.04 2.71 2.75 1smeA1 ASP 121 HB3 0.12 0.08 0.18 -0.04 2.70 3.03 1smeA1 GLY 122 H -0.40 0.34 0.35 -0.55 8.43 8.18 1smeA1 GLY 122 HA2 -1.26 0.18 0.82 -0.51 4.01 3.24 1smeA1 GLY 122 HA3 -0.66 0.20 0.40 -0.51 4.01 3.43 1smeA1 ILE 123 H -1.62 0.32 0.21 -0.55 8.25 6.61 1smeA1 ILE 123 HA -0.33 0.12 1.04 -0.75 4.18 4.25 1smeA1 ILE 123 HB -0.39 -0.00 0.12 -0.04 1.89 1.58 1smeA1 ILE 123 HG12 -0.60 0.09 -0.19 -0.04 1.49 0.75 1smeA1 ILE 123 HG13 -0.57 -0.03 -0.33 -0.04 1.21 0.24 1smeA1 ILE 123 HG23 -0.18 -0.01 -0.10 -0.04 0.93 0.60 1smeA1 ILE 123 HD13 -0.25 -0.00 -0.12 -0.04 0.88 0.47 1smeA1 LEU 124 H -0.16 0.67 0.25 -0.55 8.37 8.59 1smeA1 LEU 124 HA -0.22 0.08 0.90 -0.75 4.35 4.35 1smeA1 LEU 124 HB2 -0.98 0.02 -0.10 -0.04 1.64 0.54 1smeA1 LEU 124 HB3 -0.35 -0.02 0.09 -0.04 1.64 1.32 1smeA1 LEU 124 HG -0.40 0.00 -0.07 -0.04 1.64 1.13 1smeA1 LEU 124 HD13 -0.62 0.01 -0.14 -0.04 0.93 0.13 1smeA1 LEU 124 HD23 -0.25 0.01 -0.36 -0.04 0.89 0.25 1smeA1 GLY 125 H -0.02 0.20 -0.21 -0.55 8.43 7.85 1smeA1 GLY 125 HA2 0.01 0.14 0.59 -0.51 4.01 4.24 1smeA1 GLY 125 HA3 0.06 -0.15 0.09 -0.51 4.01 3.50 1smeA1 LEU 126 H 0.03 0.70 0.17 -0.55 8.37 8.72 1smeA1 LEU 126 HA -0.07 0.09 0.75 -0.75 4.35 4.36 1smeA1 LEU 126 HB2 -0.22 -0.09 -0.19 -0.04 1.64 1.10 1smeA1 LEU 126 HB3 -0.94 0.01 0.14 -0.04 1.64 0.80 1smeA1 LEU 126 HG -0.28 0.05 -0.47 -0.04 1.64 0.90 1smeA1 LEU 126 HD13 -0.41 -0.00 -0.17 -0.04 0.93 0.30 1smeA1 LEU 126 HD23 -0.74 -0.01 -0.05 -0.04 0.89 0.05 1smeA1 GLY 127 H 0.15 0.18 -0.19 -0.55 8.43 8.02 1smeA1 GLY 127 HA2 0.62 0.20 0.75 -0.51 4.01 5.07 1smeA1 GLY 127 HA3 0.21 -0.01 0.14 -0.51 4.01 3.83 1smeA1 TRP 128 H 0.16 0.45 0.12 -0.55 7.97 8.15 1smeA1 TRP 128 HE1 -2.91 -0.02 -0.14 -0.04 10.20 7.09 1smeA1 TRP 128 HA 0.12 0.14 0.69 -0.75 4.62 4.82 1smeA1 TRP 128 HB2 -0.19 0.28 -0.22 -0.04 3.23 3.06 1smeA1 TRP 128 HB3 -0.08 0.00 -0.20 -0.04 3.23 2.91 1smeA1 TRP 128 HD1 -1.08 0.01 -0.47 -0.04 7.22 5.64 1smeA1 TRP 128 HE3 0.01 -0.07 0.05 -0.04 7.59 7.55 1smeA1 TRP 128 HZ2 -0.51 0.01 -0.03 -0.04 7.44 6.87 1smeA1 TRP 128 HZ3 -0.02 0.03 0.04 -0.04 7.13 7.14 1smeA1 TRP 128 HH2 -0.65 0.47 0.19 -0.04 7.19 7.16 1smeA1 LYS 129 H 0.36 0.16 0.16 -0.55 8.42 8.55 1smeA1 LYS 129 HA 0.12 0.19 0.32 -0.75 4.32 4.19 1smeA1 LYS 129 HB2 0.21 -0.02 0.21 -0.04 1.87 2.23 1smeA1 LYS 129 HB3 0.15 0.01 0.11 -0.04 1.79 2.01 1smeA1 LYS 129 HG2 0.07 0.22 -0.07 -0.04 1.46 1.64 1smeA1 LYS 129 HG3 0.09 -0.04 -0.04 -0.04 1.46 1.43 1smeA1 LYS 129 HD2 0.08 -0.01 -0.06 -0.04 1.69 1.66 1smeA1 LYS 129 HD3 0.05 -0.04 -0.17 -0.04 1.68 1.48 1smeA1 LYS 129 HE2 0.02 -0.00 -0.09 -0.04 2.99 2.88 1smeA1 LYS 129 HE3 0.02 0.05 -0.40 -0.04 2.99 2.61 1smeA1 ASP 130 H 0.15 0.17 -0.12 -0.55 8.40 8.05 1smeA1 ASP 130 HA 0.04 0.07 0.31 -0.75 4.63 4.30 1smeA1 ASP 130 HB2 0.02 0.06 0.09 -0.04 2.71 2.85 1smeA1 ASP 130 HB3 0.01 -0.01 0.14 -0.04 2.70 2.80 1smeA1 LEU 131 H 0.06 0.54 -0.58 -0.55 8.37 7.83 1smeA1 LEU 131 HA -0.07 0.10 0.65 -0.75 4.35 4.28 1smeA1 LEU 131 HB2 -0.11 -0.03 -0.09 -0.04 1.64 1.36 1smeA1 LEU 131 HB3 -0.04 0.08 -0.07 -0.04 1.64 1.57 1smeA1 LEU 131 HG -0.22 -0.12 -0.02 -0.04 1.64 1.24 1smeA1 LEU 131 HD13 -0.59 0.01 -0.05 -0.04 0.93 0.26 1smeA1 LEU 131 HD23 -0.42 -0.00 -0.36 -0.04 0.89 0.07 1smeA1 SER 132 H 0.03 0.69 0.00 -0.55 8.46 8.63 1smeA1 SER 132 HA 0.02 0.02 0.64 -0.75 4.49 4.41 1smeA1 SER 132 HB2 0.06 0.10 0.10 -0.04 3.95 4.17 1smeA1 SER 132 HB3 0.06 0.01 0.09 -0.04 3.93 4.05 1smeA1 ILE 133 H 0.06 0.20 0.11 -0.55 8.25 8.07 1smeA1 ILE 133 HA 0.04 0.14 0.78 -0.75 4.18 4.38 1smeA1 ILE 133 HB 0.09 -0.02 0.10 -0.04 1.89 2.02 1smeA1 ILE 133 HG12 -0.01 0.10 -0.15 -0.04 1.49 1.39 1smeA1 ILE 133 HG13 -0.03 -0.03 -0.01 -0.04 1.21 1.10 1smeA1 ILE 133 HG23 0.07 0.01 0.01 -0.04 0.93 0.98 1smeA1 ILE 133 HD13 -0.08 -0.01 0.06 -0.04 0.88 0.81 1smeA1 GLY 134 H 0.02 0.21 0.14 -0.55 8.43 8.25 1smeA1 GLY 134 HA2 -0.14 0.03 0.26 -0.51 4.01 3.66 1smeA1 GLY 134 HA3 -0.29 0.15 0.48 -0.51 4.01 3.84 1smeA1 SER 135 H -0.01 0.07 -0.42 -0.55 8.46 7.55 1smeA1 SER 135 HA 0.01 0.09 0.18 -0.75 4.49 4.01 1smeA1 SER 135 HB2 -0.00 -0.01 0.02 -0.04 3.95 3.92 1smeA1 SER 135 HB3 -0.01 -0.02 -0.03 -0.04 3.93 3.83 1smeA1 VAL 136 H 0.01 0.10 -0.12 -0.55 8.24 7.67 1smeA1 VAL 136 HA -0.06 0.15 0.71 -0.75 4.13 4.18 1smeA1 VAL 136 HB 0.02 -0.01 -0.04 -0.04 2.12 2.05 1smeA1 VAL 136 HG13 -0.29 0.06 0.08 -0.04 0.97 0.78 1smeA1 VAL 136 HG23 -0.05 0.00 -0.16 -0.04 0.95 0.71 1smeA1 ASP 137 H 0.04 0.15 0.14 -0.55 8.40 8.17 1smeA1 ASP 137 HA 0.06 0.08 0.61 -0.75 4.63 4.62 1smeA1 ASP 137 HB2 0.06 -0.00 0.14 -0.04 2.71 2.87 1smeA1 ASP 137 HB3 0.03 0.03 -0.08 -0.04 2.70 2.64 1smeA1 PRO 138 HA 0.04 0.10 0.34 -0.51 4.44 4.40 1smeA1 PRO 138 HB2 -0.51 -0.22 0.04 -0.04 2.28 1.55 1smeA1 PRO 138 HB3 -0.08 0.15 0.02 -0.04 2.02 2.08 1smeA1 PRO 138 HG2 -0.01 -0.01 0.13 -0.04 2.03 2.09 1smeA1 PRO 138 HG3 0.08 0.18 0.09 -0.04 2.03 2.34 1smeA1 PRO 138 HD2 -0.03 0.07 0.20 -0.04 3.68 3.88 1smeA1 PRO 138 HD3 0.07 0.21 0.29 -0.04 3.65 4.18 1smeA1 ILE 139 H -0.14 0.24 0.12 -0.55 8.25 7.92 1smeA1 ILE 139 HA -0.51 0.15 0.33 -0.75 4.18 3.41 1smeA1 ILE 139 HB -0.31 -0.05 0.14 -0.04 1.89 1.63 1smeA1 ILE 139 HG12 -1.35 0.06 0.02 -0.04 1.49 0.18 1smeA1 ILE 139 HG13 -0.62 0.01 0.08 -0.04 1.21 0.65 1smeA1 ILE 139 HG23 -0.32 0.02 -0.14 -0.04 0.93 0.44 1smeA1 ILE 139 HD13 -0.35 0.01 -0.05 -0.04 0.88 0.45 1smeA1 VAL 140 H -0.25 0.14 -0.15 -0.55 8.24 7.43 1smeA1 VAL 140 HA -0.16 0.10 0.15 -0.75 4.13 3.47 1smeA1 VAL 140 HB -0.26 0.03 -0.12 -0.04 2.12 1.73 1smeA1 VAL 140 HG13 0.04 -0.00 -0.14 -0.04 0.97 0.82 1smeA1 VAL 140 HG23 -0.07 0.01 -0.05 -0.04 0.95 0.80 1smeA1 VAL 141 H -0.51 0.07 -0.57 -0.55 8.24 6.68 1smeA1 VAL 141 HA -0.30 0.04 0.50 -0.75 4.13 3.61 1smeA1 VAL 141 HB -0.36 0.00 0.10 -0.04 2.12 1.82 1smeA1 VAL 141 HG13 -0.06 0.01 -0.17 -0.04 0.97 0.70 1smeA1 VAL 141 HG23 -0.60 -0.01 0.03 -0.04 0.95 0.33 1smeA1 GLU 142 H -0.17 0.72 -0.14 -0.55 8.60 8.47 1smeA1 GLU 142 HA -0.04 0.02 0.46 -0.75 4.29 3.98 1smeA1 GLU 142 HB2 -0.06 0.14 0.04 -0.04 2.09 2.16 1smeA1 GLU 142 HB3 -0.02 0.00 -0.05 -0.04 1.99 1.88 1smeA1 GLU 142 HG2 0.04 -0.08 -0.07 -0.04 2.34 2.18 1smeA1 GLU 142 HG3 0.10 0.02 -0.00 -0.04 2.34 2.42 1smeA1 LEU 143 H -0.13 0.62 -0.12 -0.55 8.37 8.19 1smeA1 LEU 143 HA -0.06 0.07 0.23 -0.75 4.35 3.83 1smeA1 LEU 143 HB2 -0.10 0.00 -0.01 -0.04 1.64 1.49 1smeA1 LEU 143 HB3 -0.06 -0.01 -0.17 -0.04 1.64 1.36 1smeA1 LEU 143 HG -0.15 0.04 -0.16 -0.04 1.64 1.33 1smeA1 LEU 143 HD13 -0.10 -0.02 -0.16 -0.04 0.93 0.61 1smeA1 LEU 143 HD23 -0.07 0.00 -0.13 -0.04 0.89 0.66 1smeA1 LYS 144 H -0.08 0.34 -0.39 -0.55 8.42 7.73 1smeA1 LYS 144 HA -0.02 0.27 0.33 -0.75 4.32 4.15 1smeA1 LYS 144 HB2 -0.04 0.01 0.06 -0.04 1.87 1.86 1smeA1 LYS 144 HB3 -0.03 0.00 0.12 -0.04 1.79 1.84 1smeA1 LYS 144 HG2 0.01 0.29 -0.10 -0.04 1.46 1.62 1smeA1 LYS 144 HG3 0.02 -0.26 -0.00 -0.04 1.46 1.17 1smeA1 LYS 144 HD2 0.02 -0.06 -0.07 -0.04 1.69 1.54 1smeA1 LYS 144 HD3 0.01 0.02 -0.18 -0.04 1.68 1.49 1smeA1 LYS 144 HE2 0.03 -0.05 0.03 -0.04 2.99 2.95 1smeA1 LYS 144 HE3 0.03 0.35 0.15 -0.04 2.99 3.48 1smeA1 ASN 145 H -0.03 0.36 -0.12 -0.55 8.53 8.19 1smeA1 ASN 145 HD21 0.00 -0.07 -0.01 -0.04 7.03 6.91 1smeA1 ASN 145 HD22 0.00 -0.01 0.05 -0.04 7.74 7.74 1smeA1 ASN 145 HA 0.00 -0.03 0.34 -0.75 4.76 4.32 1smeA1 ASN 145 HB2 -0.01 0.20 0.22 -0.04 2.88 3.25 1smeA1 ASN 145 HB3 0.00 -0.06 0.08 -0.04 2.79 2.78 1smeA1 GLN 146 H -0.02 0.54 -0.33 -0.55 8.47 8.12 1smeA1 GLN 146 HE21 0.03 -0.01 0.02 -0.04 6.97 6.97 1smeA1 GLN 146 HE22 0.02 -0.02 0.02 -0.04 7.69 7.66 1smeA1 GLN 146 HA -0.00 -0.01 0.32 -0.75 4.36 3.91 1smeA1 GLN 146 HB2 -0.02 0.04 0.14 -0.04 2.15 2.27 1smeA1 GLN 146 HB3 -0.01 -0.06 0.22 -0.04 2.02 2.13 1smeA1 GLN 146 HG2 0.00 -0.06 0.03 -0.04 2.40 2.33 1smeA1 GLN 146 HG3 -0.01 0.14 0.08 -0.04 2.39 2.56 1smeA1 ASN 147 H -0.00 0.64 -0.67 -0.55 8.53 7.95 1smeA1 ASN 147 HD21 0.00 -0.02 0.09 -0.04 7.03 7.07 1smeA1 ASN 147 HD22 0.00 -0.05 -0.28 -0.04 7.74 7.37 1smeA1 ASN 147 HA -0.00 0.11 0.34 -0.75 4.76 4.45 1smeA1 ASN 147 HB2 0.00 -0.02 0.01 -0.04 2.88 2.83 1smeA1 ASN 147 HB3 0.00 -0.09 0.16 -0.04 2.79 2.82 1smeA1 LYS 148 H -0.01 0.45 -0.59 -0.55 8.42 7.71 1smeA1 LYS 148 HA -0.01 0.08 0.67 -0.75 4.32 4.31 1smeA1 LYS 148 HB2 -0.03 -0.06 0.02 -0.04 1.87 1.76 1smeA1 LYS 148 HB3 -0.02 -0.12 0.08 -0.04 1.79 1.69 1smeA1 LYS 148 HG2 -0.01 -0.06 0.08 -0.04 1.46 1.44 1smeA1 LYS 148 HG3 -0.01 0.42 0.15 -0.04 1.46 1.98 1smeA1 LYS 148 HD2 -0.03 -0.09 0.07 -0.04 1.69 1.60 1smeA1 LYS 148 HD3 -0.01 -0.14 0.13 -0.04 1.68 1.62 1smeA1 LYS 148 HE2 -0.00 0.24 0.23 -0.04 2.99 3.41 1smeA1 LYS 148 HE3 -0.00 -0.06 0.10 -0.04 2.99 2.98 1smeA1 ILE 149 H -0.01 0.27 -0.19 -0.55 8.25 7.77 1smeA1 ILE 149 HA 0.00 0.31 0.78 -0.75 4.18 4.52 1smeA1 ILE 149 HB 0.01 -0.00 -0.08 -0.04 1.89 1.78 1smeA1 ILE 149 HG12 -0.03 -0.08 -0.38 -0.04 1.49 0.96 1smeA1 ILE 149 HG13 -0.02 0.02 -0.27 -0.04 1.21 0.91 1smeA1 ILE 149 HG23 -0.01 0.06 -0.15 -0.04 0.93 0.79 1smeA1 ILE 149 HD13 -0.02 0.05 -0.18 -0.04 0.88 0.68 1smeA1 GLU 150 H 0.01 0.25 0.14 -0.55 8.60 8.46 1smeA1 GLU 150 HA 0.01 0.15 0.50 -0.75 4.29 4.21 1smeA1 GLU 150 HB2 0.02 -0.02 0.03 -0.04 2.09 2.08 1smeA1 GLU 150 HB3 0.02 0.02 0.09 -0.04 1.99 2.08 1smeA1 GLU 150 HG2 0.01 0.04 0.16 -0.04 2.34 2.51 1smeA1 GLU 150 HG3 0.02 0.02 0.15 -0.04 2.34 2.49 1smeA1 ASN 151 H 0.03 0.23 0.11 -0.55 8.53 8.36 1smeA1 ASN 151 HD21 0.04 -0.03 0.04 -0.04 7.03 7.04 1smeA1 ASN 151 HD22 0.05 0.36 0.18 -0.04 7.74 8.29 1smeA1 ASN 151 HA 0.05 0.13 0.73 -0.75 4.76 4.92 1smeA1 ASN 151 HB2 0.06 0.10 -0.00 -0.04 2.88 3.00 1smeA1 ASN 151 HB3 0.07 -0.08 -0.10 -0.04 2.79 2.64 1smeA1 ALA 152 H 0.07 0.19 0.09 -0.55 8.40 8.21 1smeA1 ALA 152 HA 0.03 0.22 0.49 -0.75 4.34 4.33 1smeA1 ALA 152 HB3 0.01 -0.01 0.12 -0.04 1.41 1.48 1smeA1 LEU 153 H 0.11 0.65 0.04 -0.55 8.37 8.62 1smeA1 LEU 153 HA 0.18 0.18 0.89 -0.75 4.35 4.85 1smeA1 LEU 153 HB2 -0.01 0.12 -0.16 -0.04 1.64 1.55 1smeA1 LEU 153 HB3 0.10 -0.14 -0.17 -0.04 1.64 1.39 1smeA1 LEU 153 HG 0.09 -0.02 -0.36 -0.04 1.64 1.30 1smeA1 LEU 153 HD13 0.08 -0.06 -0.52 -0.04 0.93 0.39 1smeA1 LEU 153 HD23 0.09 -0.00 -0.31 -0.04 0.89 0.63 1smeA1 PHE 154 H -0.34 0.59 0.32 -0.55 8.34 8.35 1smeA1 PHE 154 HA -0.05 0.13 1.08 -0.75 4.62 5.02 1smeA1 PHE 154 HB2 -0.27 0.18 0.13 -0.04 3.15 3.15 1smeA1 PHE 154 HB3 -0.10 -0.09 -0.01 -0.04 3.06 2.82 1smeA1 PHE 154 HD2 -0.18 0.02 -0.16 -0.04 7.28 6.93 1smeA1 PHE 154 HE2 -0.54 0.01 -0.01 -0.04 7.38 6.80 1smeA1 PHE 154 HZ -0.82 0.11 0.11 -0.04 7.32 6.68 1smeA1 THR 155 H 0.07 0.59 0.33 -0.55 8.28 8.72 1smeA1 THR 155 HA -0.10 0.25 0.91 -0.75 4.39 4.70 1smeA1 THR 155 HB 0.17 -0.01 0.19 -0.04 4.32 4.63 1smeA1 THR 155 HG23 0.33 -0.02 -0.16 -0.04 1.22 1.32 1smeA1 PHE 156 H -0.17 0.48 0.32 -0.55 8.34 8.42 1smeA1 PHE 156 HA 0.00 0.21 0.94 -0.75 4.62 5.02 1smeA1 PHE 156 HB2 0.16 -0.02 0.08 -0.04 3.15 3.33 1smeA1 PHE 156 HB3 0.00 0.05 -0.04 -0.04 3.06 3.02 1smeA1 PHE 156 HD2 -0.15 0.01 -0.10 -0.04 7.28 7.00 1smeA1 PHE 156 HE2 -0.00 -0.05 -0.07 -0.04 7.38 7.21 1smeA1 PHE 156 HZ -0.07 -0.06 -0.07 -0.04 7.32 7.08 1smeA1 TYR 157 H 0.12 0.52 0.16 -0.55 8.29 8.53 1smeA1 TYR 157 HA 0.10 0.23 0.87 -0.75 4.56 5.00 1smeA1 TYR 157 HB2 -0.27 -0.02 -0.02 -0.04 3.06 2.71 1smeA1 TYR 157 HB3 -0.37 -0.30 0.28 -0.04 2.98 2.55 1smeA1 TYR 157 HD2 0.16 -0.16 0.08 -0.04 7.15 7.18 1smeA1 TYR 157 HE2 0.12 -0.02 0.07 -0.04 6.85 6.98 1smeA1 LEU 158 H -0.19 0.29 -0.02 -0.55 8.37 7.91 1smeA1 LEU 158 HA -0.47 -0.04 0.42 -0.75 4.35 3.50 1smeA1 LEU 158 HB2 -0.18 0.10 0.01 -0.04 1.64 1.53 1smeA1 LEU 158 HB3 -0.24 0.06 -0.01 -0.04 1.64 1.40 1smeA1 LEU 158 HG -0.11 0.23 -0.38 -0.04 1.64 1.35 1smeA1 LEU 158 HD13 0.09 -0.01 -0.09 -0.04 0.93 0.88 1smeA1 LEU 158 HD23 -0.58 -0.08 -0.18 -0.04 0.89 0.01 1smeA1 PRO 159 HA -0.19 0.27 0.14 -0.51 4.44 4.15 1smeA1 PRO 159 HB2 -0.10 0.03 0.07 -0.04 2.28 2.23 1smeA1 PRO 159 HB3 -0.09 -0.14 0.15 -0.04 2.02 1.90 1smeA1 PRO 159 HG2 -0.06 0.00 0.02 -0.04 2.03 1.96 1smeA1 PRO 159 HG3 -0.04 -0.11 -0.24 -0.04 2.03 1.60 1smeA1 PRO 159 HD2 -0.44 0.06 0.10 -0.04 3.68 3.36 1smeA1 PRO 159 HD3 -0.25 0.07 0.05 -0.04 3.65 3.48 1smeA1 VAL 160 H -0.76 0.50 0.17 -0.55 8.24 7.61 1smeA1 VAL 160 HA -0.13 0.18 0.89 -0.75 4.13 4.32 1smeA1 VAL 160 HB -0.51 -0.02 0.26 -0.04 2.12 1.81 1smeA1 VAL 160 HG13 -0.04 -0.03 -0.04 -0.04 0.97 0.82 1smeA1 VAL 160 HG23 -0.05 0.05 -0.07 -0.04 0.95 0.84 1smeA1 HIS 161 H 0.01 0.24 -0.10 -0.55 8.41 8.01 1smeA1 HIS 161 HA -0.07 -0.00 0.31 -0.75 4.63 4.10 1smeA1 HIS 161 HB2 -0.06 0.05 0.13 -0.04 3.26 3.33 1smeA1 HIS 161 HB3 -0.06 -0.09 0.14 -0.04 3.20 3.15 1smeA1 HIS 161 HD2 -0.04 -0.05 0.01 -0.04 6.97 6.84 1smeA1 HIS 161 HE1 -0.03 0.02 -0.01 -0.04 7.75 7.68 1smeA1 ASP 162 H 0.02 0.10 0.09 -0.55 8.40 8.06 1smeA1 ASP 162 HA -0.24 0.08 0.31 -0.75 4.63 4.03 1smeA1 ASP 162 HB2 -0.01 -0.01 0.13 -0.04 2.71 2.78 1smeA1 ASP 162 HB3 -0.05 0.03 0.22 -0.04 2.70 2.87 1smeA1 LYS 163 H -0.11 0.67 -0.61 -0.55 8.42 7.82 1smeA1 LYS 163 HA 0.03 0.12 1.02 -0.75 4.32 4.73 1smeA1 LYS 163 HB2 -0.00 -0.11 0.03 -0.04 1.87 1.75 1smeA1 LYS 163 HB3 -0.09 0.03 0.30 -0.04 1.79 1.99 1smeA1 LYS 163 HG2 0.21 -0.08 0.03 -0.04 1.46 1.58 1smeA1 LYS 163 HG3 0.08 -0.07 0.05 -0.04 1.46 1.48 1smeA1 LYS 163 HD2 0.46 0.22 0.19 -0.04 1.69 2.52 1smeA1 LYS 163 HD3 0.17 -0.11 -0.02 -0.04 1.68 1.68 1smeA1 LYS 163 HE2 0.06 -0.11 0.02 -0.04 2.99 2.92 1smeA1 LYS 163 HE3 0.04 -0.05 0.04 -0.04 2.99 2.98 1smeA1 HIS 164 H -0.33 0.37 0.26 -0.55 8.41 8.17 1smeA1 HIS 164 HA 0.05 0.09 0.79 -0.75 4.63 4.81 1smeA1 HIS 164 HB2 0.18 0.02 0.18 -0.04 3.26 3.60 1smeA1 HIS 164 HB3 0.11 -0.02 -0.07 -0.04 3.20 3.17 1smeA1 HIS 164 HD2 0.07 -0.03 0.11 -0.04 6.97 7.08 1smeA1 HIS 164 HE1 -0.50 0.24 -0.03 -0.04 7.75 7.42 1smeA1 THR 165 H 0.16 0.07 0.18 -0.55 8.28 8.14 1smeA1 THR 165 HA -0.05 0.07 0.76 -0.75 4.39 4.42 1smeA1 THR 165 HB -0.21 0.09 0.23 -0.04 4.32 4.39 1smeA1 THR 165 HG23 -0.04 0.03 0.14 -0.04 1.22 1.31 1smeA1 GLY 166 H -0.17 0.33 0.30 -0.55 8.43 8.34 1smeA1 GLY 166 HA2 0.45 0.21 0.79 -0.51 4.01 4.95 1smeA1 GLY 166 HA3 -0.04 0.29 0.27 -0.51 4.01 4.02 1smeA1 PHE 167 H 0.11 0.37 0.29 -0.55 8.34 8.56 1smeA1 PHE 167 HA 0.01 0.26 0.96 -0.75 4.62 5.09 1smeA1 PHE 167 HB2 -0.34 0.00 -0.06 -0.04 3.15 2.71 1smeA1 PHE 167 HB3 0.02 -0.05 -0.17 -0.04 3.06 2.81 1smeA1 PHE 167 HD2 0.16 -0.08 -0.40 -0.04 7.28 6.91 1smeA1 PHE 167 HE2 0.11 0.01 -0.12 -0.04 7.38 7.34 1smeA1 PHE 167 HZ 0.08 -0.01 -0.04 -0.04 7.32 7.32 1smeA1 LEU 168 H 0.09 0.57 0.13 -0.55 8.37 8.62 1smeA1 LEU 168 HA -0.35 0.38 0.93 -0.75 4.35 4.56 1smeA1 LEU 168 HB2 -0.31 0.02 0.09 -0.04 1.64 1.40 1smeA1 LEU 168 HB3 -0.08 -0.01 0.25 -0.04 1.64 1.75 1smeA1 LEU 168 HG -0.20 -0.10 -0.15 -0.04 1.64 1.14 1smeA1 LEU 168 HD13 -0.74 0.05 0.00 -0.04 0.93 0.21 1smeA1 LEU 168 HD23 -0.23 -0.02 -0.04 -0.04 0.89 0.56 1smeA1 THR 169 H 0.00 0.25 -0.18 -0.55 8.28 7.80 1smeA1 THR 169 HA 0.09 0.27 0.42 -0.75 4.39 4.42 1smeA1 THR 169 HB 0.18 -0.08 0.11 -0.04 4.32 4.48 1smeA1 THR 169 HG23 0.14 0.05 -0.12 -0.04 1.22 1.24 1smeA1 ILE 170 H 0.03 0.26 -0.10 -0.55 8.25 7.89 1smeA1 ILE 170 HA 0.05 0.19 1.10 -0.75 4.18 4.77 1smeA1 ILE 170 HB -0.02 -0.10 0.16 -0.04 1.89 1.90 1smeA1 ILE 170 HG12 -0.12 0.04 -0.19 -0.04 1.49 1.18 1smeA1 ILE 170 HG13 -0.05 0.03 -0.37 -0.04 1.21 0.77 1smeA1 ILE 170 HG23 -0.03 0.02 -0.09 -0.04 0.93 0.79 1smeA1 ILE 170 HD13 -0.10 -0.00 -0.09 -0.04 0.88 0.65 1smeA1 GLY 171 H 0.08 0.66 0.35 -0.55 8.43 8.97 1smeA1 GLY 171 HA2 0.05 0.32 0.52 -0.51 4.01 4.39 1smeA1 GLY 171 HA3 0.03 0.23 0.90 -0.51 4.01 4.66 1smeA1 GLY 172 H 0.09 0.18 -0.13 -0.55 8.43 8.02 1smeA1 GLY 172 HA2 0.08 0.07 0.40 -0.51 4.01 4.06 1smeA1 GLY 172 HA3 0.07 0.09 0.18 -0.51 4.01 3.85 1smeA1 ILE 173 H 0.11 0.20 0.03 -0.55 8.25 8.04 1smeA1 ILE 173 HA 0.29 0.16 0.85 -0.75 4.18 4.73 1smeA1 ILE 173 HB 0.18 0.01 0.04 -0.04 1.89 2.08 1smeA1 ILE 173 HG12 0.20 0.05 -0.27 -0.04 1.49 1.43 1smeA1 ILE 173 HG13 0.15 -0.10 -0.30 -0.04 1.21 0.92 1smeA1 ILE 173 HG23 0.33 0.01 -0.32 -0.04 0.93 0.90 1smeA1 ILE 173 HD13 0.19 0.01 -0.18 -0.04 0.88 0.87 1smeA1 GLU 174 H 0.31 0.20 0.05 -0.55 8.60 8.61 1smeA1 GLU 174 HA -0.05 0.18 0.82 -0.75 4.29 4.48 1smeA1 GLU 174 HB2 0.02 0.03 0.10 -0.04 2.09 2.20 1smeA1 GLU 174 HB3 -0.68 -0.07 0.02 -0.04 1.99 1.21 1smeA1 GLU 174 HG2 -0.25 0.01 -0.02 -0.04 2.34 2.04 1smeA1 GLU 174 HG3 -0.07 0.03 -0.16 -0.04 2.34 2.10 1smeA1 GLU 175 H -0.10 0.27 0.15 -0.55 8.60 8.37 1smeA1 GLU 175 HA -0.51 0.09 0.30 -0.75 4.29 3.41 1smeA1 GLU 175 HB2 -0.19 -0.03 0.10 -0.04 2.09 1.93 1smeA1 GLU 175 HB3 -0.33 0.09 -0.00 -0.04 1.99 1.70 1smeA1 GLU 175 HG2 -0.46 0.05 0.00 -0.04 2.34 1.89 1smeA1 GLU 175 HG3 -0.05 -0.01 0.02 -0.04 2.34 2.26 1smeA1 ARG 176 H -0.40 -0.04 -0.56 -0.55 8.46 6.91 1smeA1 ARG 176 HA -0.32 0.10 0.36 -0.75 4.34 3.73 1smeA1 ARG 176 HB2 -0.42 0.10 0.04 -0.04 1.90 1.57 1smeA1 ARG 176 HB3 -0.38 -0.04 0.05 -0.04 1.80 1.38 1smeA1 ARG 176 HG2 -1.00 -0.15 -0.07 -0.04 1.67 0.41 1smeA1 ARG 176 HG3 -1.70 0.07 -0.16 -0.04 1.67 -0.17 1smeA1 ARG 176 HD2 -0.42 0.01 -0.02 -0.04 3.22 2.74 1smeA1 ARG 176 HD3 -0.64 -0.03 -0.04 -0.04 3.22 2.47 1smeA1 PHE 177 H -0.50 0.34 -0.37 -0.55 8.34 7.26 1smeA1 PHE 177 HA -0.52 0.14 0.53 -0.75 4.62 4.02 1smeA1 PHE 177 HB2 -0.66 0.06 0.04 -0.04 3.15 2.55 1smeA1 PHE 177 HB3 -0.19 -0.02 0.03 -0.04 3.06 2.83 1smeA1 PHE 177 HD2 -0.46 0.04 -0.03 -0.04 7.28 6.78 1smeA1 PHE 177 HE2 -0.02 -0.01 -0.07 -0.04 7.38 7.23 1smeA1 PHE 177 HZ -0.23 -0.00 -0.09 -0.04 7.32 6.95 1smeA1 TYR 178 H -0.36 0.17 -0.11 -0.55 8.29 7.44 1smeA1 TYR 178 HA -0.03 0.24 1.34 -0.75 4.56 5.36 1smeA1 TYR 178 HB2 0.02 0.21 -0.12 -0.04 3.06 3.13 1smeA1 TYR 178 HB3 -0.58 -0.14 -0.26 -0.04 2.98 1.95 1smeA1 TYR 178 HD2 -0.38 0.12 -0.33 -0.04 7.15 6.51 1smeA1 TYR 178 HE2 -0.02 -0.04 -0.22 -0.04 6.85 6.53 1smeA1 GLU 179 H 0.15 0.85 0.22 -0.55 8.60 9.28 1smeA1 GLU 179 HA -0.06 0.07 0.82 -0.75 4.29 4.37 1smeA1 GLU 179 HB2 0.01 -0.01 -0.03 -0.04 2.09 2.01 1smeA1 GLU 179 HB3 0.06 0.06 0.04 -0.04 1.99 2.11 1smeA1 GLU 179 HG2 0.04 -0.01 -0.13 -0.04 2.34 2.20 1smeA1 GLU 179 HG3 -0.00 -0.05 0.08 -0.04 2.34 2.32 1smeA1 GLY 180 H 0.01 0.05 0.14 -0.55 8.43 8.09 1smeA1 GLY 180 HA2 0.07 -0.03 0.35 -0.51 4.01 3.89 1smeA1 GLY 180 HA3 0.11 0.10 0.50 -0.51 4.01 4.21 1smeA1 PRO 181 HA 0.21 0.02 0.55 -0.51 4.44 4.71 1smeA1 PRO 181 HB2 0.10 0.15 0.02 -0.04 2.28 2.51 1smeA1 PRO 181 HB3 0.09 -0.03 0.12 -0.04 2.02 2.16 1smeA1 PRO 181 HG2 0.09 0.05 0.06 -0.04 2.03 2.19 1smeA1 PRO 181 HG3 0.07 0.02 0.08 -0.04 2.03 2.16 1smeA1 PRO 181 HD2 0.09 0.09 0.26 -0.04 3.68 4.07 1smeA1 PRO 181 HD3 0.08 0.08 0.15 -0.04 3.65 3.92 1smeA1 LEU 182 H 0.13 0.05 0.13 -0.55 8.37 8.14 1smeA1 LEU 182 HA -0.09 0.22 0.52 -0.75 4.35 4.24 1smeA1 LEU 182 HB2 0.01 -0.06 0.01 -0.04 1.64 1.56 1smeA1 LEU 182 HB3 -0.32 -0.04 -0.24 -0.04 1.64 0.99 1smeA1 LEU 182 HG -0.94 0.08 -0.20 -0.04 1.64 0.54 1smeA1 LEU 182 HD13 -0.04 -0.02 -0.16 -0.04 0.93 0.66 1smeA1 LEU 182 HD23 -0.27 -0.01 -0.36 -0.04 0.89 0.21 1smeA1 THR 183 H -0.13 0.58 0.19 -0.55 8.28 8.37 1smeA1 THR 183 HA 0.09 0.13 0.77 -0.75 4.39 4.62 1smeA1 THR 183 HB 0.17 -0.06 -0.01 -0.04 4.32 4.38 1smeA1 THR 183 HG23 0.09 0.01 -0.21 -0.04 1.22 1.07 1smeA1 TYR 184 H 0.22 0.18 0.11 -0.55 8.29 8.25 1smeA1 TYR 184 HA -0.02 0.27 1.14 -0.75 4.56 5.20 1smeA1 TYR 184 HB2 0.02 -0.01 0.04 -0.04 3.06 3.07 1smeA1 TYR 184 HB3 0.02 0.01 -0.13 -0.04 2.98 2.85 1smeA1 TYR 184 HD2 0.01 0.01 -0.26 -0.04 7.15 6.88 1smeA1 TYR 184 HE2 -0.00 0.00 -0.23 -0.04 6.85 6.58 1smeA1 GLU 185 H 0.04 0.91 0.33 -0.55 8.60 9.33 1smeA1 GLU 185 HA 0.07 0.09 0.92 -0.75 4.29 4.61 1smeA1 GLU 185 HB2 -0.05 -0.04 0.12 -0.04 2.09 2.08 1smeA1 GLU 185 HB3 0.01 0.04 0.02 -0.04 1.99 2.02 1smeA1 GLU 185 HG2 0.01 0.00 -0.41 -0.04 2.34 1.90 1smeA1 GLU 185 HG3 -0.01 -0.00 -0.16 -0.04 2.34 2.13 1smeA1 LYS 186 H 0.05 0.13 0.12 -0.55 8.42 8.16 1smeA1 LYS 186 HA 0.08 0.11 0.65 -0.75 4.32 4.41 1smeA1 LYS 186 HB2 0.01 -0.08 0.17 -0.04 1.87 1.92 1smeA1 LYS 186 HB3 -0.01 0.18 0.10 -0.04 1.79 2.02 1smeA1 LYS 186 HG2 0.06 -0.11 -0.01 -0.04 1.46 1.35 1smeA1 LYS 186 HG3 0.01 -0.02 0.05 -0.04 1.46 1.46 1smeA1 LYS 186 HD2 0.02 0.02 0.09 -0.04 1.69 1.78 1smeA1 LYS 186 HD3 0.09 0.32 0.07 -0.04 1.68 2.12 1smeA1 LYS 186 HE2 0.10 0.14 -0.28 -0.04 2.99 2.91 1smeA1 LYS 186 HE3 0.06 -0.15 -0.17 -0.04 2.99 2.69 1smeA1 LEU 187 H 0.04 0.55 0.30 -0.55 8.37 8.72 1smeA1 LEU 187 HA -0.02 0.07 0.45 -0.75 4.35 4.09 1smeA1 LEU 187 HB2 -0.13 0.04 0.02 -0.04 1.64 1.53 1smeA1 LEU 187 HB3 -0.21 0.09 0.12 -0.04 1.64 1.60 1smeA1 LEU 187 HG 0.11 -0.01 -0.54 -0.04 1.64 1.16 1smeA1 LEU 187 HD13 -0.53 0.04 0.01 -0.04 0.93 0.41 1smeA1 LEU 187 HD23 0.20 -0.02 -0.12 -0.04 0.89 0.90 1smeA1 ASN 188 H -0.10 0.70 0.43 -0.55 8.53 9.02 1smeA1 ASN 188 HD21 0.06 -0.08 -0.18 -0.04 7.03 6.78 1smeA1 ASN 188 HD22 0.10 -0.02 -0.28 -0.04 7.74 7.50 1smeA1 ASN 188 HA -0.22 0.20 0.90 -0.75 4.76 4.88 1smeA1 ASN 188 HB2 -0.27 -0.02 0.10 -0.04 2.88 2.64 1smeA1 ASN 188 HB3 -0.13 -0.00 0.05 -0.04 2.79 2.67 1smeA1 HIS 189 H -0.17 0.22 0.11 -0.55 8.41 8.03 1smeA1 HIS 189 HA -0.18 0.13 0.41 -0.75 4.63 4.23 1smeA1 HIS 189 HB2 -0.09 -0.08 -0.04 -0.04 3.26 3.02 1smeA1 HIS 189 HB3 -0.11 -0.04 -0.02 -0.04 3.20 2.99 1smeA1 HIS 189 HD2 -0.08 -0.07 0.10 -0.04 6.97 6.87 1smeA1 HIS 189 HE1 -0.03 -0.03 -0.03 -0.04 7.75 7.62 1smeA1 ASP 190 H -0.21 0.22 -0.00 -0.55 8.40 7.86 1smeA1 ASP 190 HA -1.59 0.18 0.72 -0.75 4.63 3.19 1smeA1 ASP 190 HB2 -0.33 0.00 0.20 -0.04 2.71 2.55 1smeA1 ASP 190 HB3 -0.73 -0.05 0.18 -0.04 2.70 2.06 1smeA1 LEU 191 H -0.34 0.44 -0.41 -0.55 8.37 7.52 1smeA1 LEU 191 HA 0.02 0.10 0.64 -0.75 4.35 4.36 1smeA1 LEU 191 HB2 0.00 0.03 -0.17 -0.04 1.64 1.46 1smeA1 LEU 191 HB3 0.17 -0.21 0.10 -0.04 1.64 1.66 1smeA1 LEU 191 HG -0.02 -0.01 -0.22 -0.04 1.64 1.36 1smeA1 LEU 191 HD13 0.00 0.03 -0.23 -0.04 0.93 0.69 1smeA1 LEU 191 HD23 0.24 0.01 -0.07 -0.04 0.89 1.03 1smeA1 TYR 192 H 0.29 0.12 0.08 -0.55 8.29 8.22 1smeA1 TYR 192 HA 0.14 0.17 0.67 -0.75 4.56 4.78 1smeA1 TYR 192 HB2 0.06 -0.01 -0.10 -0.04 3.06 2.97 1smeA1 TYR 192 HB3 0.16 -0.00 0.01 -0.04 2.98 3.11 1smeA1 TYR 192 HD2 0.10 -0.07 -0.03 -0.04 7.15 7.11 1smeA1 TYR 192 HE2 0.13 0.03 -0.03 -0.04 6.85 6.95 1smeA1 TRP 193 H 0.54 0.27 0.04 -0.55 7.97 8.28 1smeA1 TRP 193 HE1 0.01 0.43 0.31 -0.04 10.20 10.91 1smeA1 TRP 193 HA 0.29 0.14 0.66 -0.75 4.62 4.96 1smeA1 TRP 193 HB2 0.33 0.15 0.27 -0.04 3.23 3.94 1smeA1 TRP 193 HB3 0.27 -0.01 0.18 -0.04 3.23 3.63 1smeA1 TRP 193 HD1 0.23 0.28 0.17 -0.04 7.22 7.86 1smeA1 TRP 193 HE3 0.18 -0.00 -0.10 -0.04 7.59 7.63 1smeA1 TRP 193 HZ2 -1.91 0.02 -0.14 -0.04 7.44 5.36 1smeA1 TRP 193 HZ3 0.12 0.11 -0.15 -0.04 7.13 7.16 1smeA1 TRP 193 HH2 -0.74 -0.08 -0.59 -0.04 7.19 5.74 1smeA1 GLN 194 H 0.06 0.50 -0.15 -0.55 8.47 8.33 1smeA1 GLN 194 HE21 0.12 0.10 -0.05 -0.04 6.97 7.10 1smeA1 GLN 194 HE22 0.31 -0.31 0.01 -0.04 7.69 7.66 1smeA1 GLN 194 HA 0.02 0.34 1.10 -0.75 4.36 5.07 1smeA1 GLN 194 HB2 -0.02 0.06 -0.12 -0.04 2.15 2.02 1smeA1 GLN 194 HB3 -0.02 -0.05 -0.16 -0.04 2.02 1.75 1smeA1 GLN 194 HG2 0.07 0.09 -0.04 -0.04 2.40 2.48 1smeA1 GLN 194 HG3 0.02 -0.05 0.18 -0.04 2.39 2.50 1smeA1 ILE 195 H -0.04 0.62 0.31 -0.55 8.25 8.58 1smeA1 ILE 195 HA -0.03 0.16 0.81 -0.75 4.18 4.37 1smeA1 ILE 195 HB -0.03 0.05 -0.02 -0.04 1.89 1.85 1smeA1 ILE 195 HG12 -0.08 0.02 0.05 -0.04 1.49 1.44 1smeA1 ILE 195 HG13 -0.13 -0.02 -0.10 -0.04 1.21 0.92 1smeA1 ILE 195 HG23 0.02 0.02 -0.32 -0.04 0.93 0.61 1smeA1 ILE 195 HD13 -0.18 -0.01 -0.12 -0.04 0.88 0.53 1smeA1 THR 196 H -0.03 0.24 0.14 -0.55 8.28 8.08 1smeA1 THR 196 HA -0.05 0.24 1.00 -0.75 4.39 4.82 1smeA1 THR 196 HB -0.03 -0.03 0.13 -0.04 4.32 4.35 1smeA1 THR 196 HG23 -0.02 0.04 -0.16 -0.04 1.22 1.04 1smeA1 LEU 197 H -0.04 0.73 0.21 -0.55 8.37 8.72 1smeA1 LEU 197 HA 0.02 0.18 0.69 -0.75 4.35 4.47 1smeA1 LEU 197 HB2 -0.02 -0.01 -0.15 -0.04 1.64 1.41 1smeA1 LEU 197 HB3 0.10 -0.03 0.05 -0.04 1.64 1.72 1smeA1 LEU 197 HG -0.04 -0.05 -0.60 -0.04 1.64 0.91 1smeA1 LEU 197 HD13 -0.00 -0.02 -0.21 -0.04 0.93 0.66 1smeA1 LEU 197 HD23 0.11 0.03 -0.16 -0.04 0.89 0.83 1smeA1 ASP 198 H 0.03 0.53 0.37 -0.55 8.40 8.78 1smeA1 ASP 198 HA 0.01 -0.10 0.99 -0.75 4.63 4.78 1smeA1 ASP 198 HB2 0.01 0.12 0.28 -0.04 2.71 3.08 1smeA1 ASP 198 HB3 0.03 0.08 0.01 -0.04 2.70 2.78 1smeA1 ALA 199 H -0.04 0.52 0.23 -0.55 8.40 8.56 1smeA1 ALA 199 HA -0.36 0.13 0.71 -0.75 4.34 4.08 1smeA1 ALA 199 HB3 -0.52 -0.01 0.02 -0.04 1.41 0.86 1smeA1 HIS 200 H -0.23 0.18 0.07 -0.55 8.41 7.88 1smeA1 HIS 200 HA 0.03 0.28 0.95 -0.75 4.63 5.13 1smeA1 HIS 200 HB2 -0.05 -0.08 -0.28 -0.04 3.26 2.80 1smeA1 HIS 200 HB3 -0.09 0.15 0.15 -0.04 3.20 3.37 1smeA1 HIS 200 HD2 -0.05 0.11 -0.45 -0.04 6.97 6.54 1smeA1 HIS 200 HE1 -0.02 -0.07 -0.09 -0.04 7.75 7.53 1smeA1 VAL 201 H -0.13 0.41 0.11 -0.55 8.24 8.08 1smeA1 VAL 201 HA -0.06 0.33 1.09 -0.75 4.13 4.73 1smeA1 VAL 201 HB -0.27 -0.17 0.13 -0.04 2.12 1.77 1smeA1 VAL 201 HG13 -0.34 0.02 -0.22 -0.04 0.97 0.39 1smeA1 VAL 201 HG23 0.04 -0.02 -0.21 -0.04 0.95 0.72 1smeA1 GLY 202 H -0.22 -0.01 0.09 -0.55 8.43 7.75 1smeA1 GLY 202 HA2 -0.04 0.26 0.82 -0.51 4.01 4.54 1smeA1 GLY 202 HA3 -0.11 -0.01 0.44 -0.51 4.01 3.83 1smeA1 ASN 203 H -0.13 0.17 0.07 -0.55 8.53 8.09 1smeA1 ASN 203 HD21 0.05 0.00 -0.02 -0.04 7.03 7.02 1smeA1 ASN 203 HD22 0.02 -0.01 -0.04 -0.04 7.74 7.66 1smeA1 ASN 203 HA -0.19 0.31 0.79 -0.75 4.76 4.92 1smeA1 ASN 203 HB2 -0.04 -0.01 0.01 -0.04 2.88 2.80 1smeA1 ASN 203 HB3 -0.07 -0.01 0.12 -0.04 2.79 2.79 1smeA1 ILE 204 H -0.29 -0.07 -0.35 -0.55 8.25 6.99 1smeA1 ILE 204 HA -0.20 0.16 0.61 -0.75 4.18 3.99 1smeA1 ILE 204 HB -0.46 -0.19 0.11 -0.04 1.89 1.32 1smeA1 ILE 204 HG12 -0.26 0.10 -0.03 -0.04 1.49 1.27 1smeA1 ILE 204 HG13 -0.26 -0.16 0.05 -0.04 1.21 0.80 1smeA1 ILE 204 HG23 -0.54 0.03 -0.14 -0.04 0.93 0.24 1smeA1 ILE 204 HD13 -0.45 0.05 -0.16 -0.04 0.88 0.28 1smeA1 MET 205 H -0.10 0.28 0.13 -0.55 8.47 8.24 1smeA1 MET 205 HA -0.00 0.37 0.86 -0.75 4.52 5.00 1smeA1 MET 205 HB2 -0.15 0.06 -0.12 -0.04 2.15 1.90 1smeA1 MET 205 HB3 -0.03 -0.02 0.03 -0.04 2.03 1.96 1smeA1 MET 205 HG2 0.05 -0.20 -0.31 -0.04 2.63 2.13 1smeA1 MET 205 HG3 0.07 0.25 -0.08 -0.04 2.56 2.76 1smeA1 MET 205 HE3 0.17 0.02 -0.16 -0.04 2.10 2.10 1smeA1 LEU 206 H 0.15 0.68 0.08 -0.55 8.37 8.73 1smeA1 LEU 206 HA 0.11 0.17 0.83 -0.75 4.35 4.70 1smeA1 LEU 206 HB2 0.37 -0.03 -0.04 -0.04 1.64 1.90 1smeA1 LEU 206 HB3 0.20 -0.05 0.20 -0.04 1.64 1.95 1smeA1 LEU 206 HG 0.14 0.02 -0.00 -0.04 1.64 1.75 1smeA1 LEU 206 HD13 0.10 0.04 0.04 -0.04 0.93 1.06 1smeA1 LEU 206 HD23 0.24 -0.02 -0.00 -0.04 0.89 1.07 1smeA1 GLU 207 H 0.05 0.18 -0.07 -0.55 8.60 8.21 1smeA1 GLU 207 HA 0.03 -0.05 0.78 -0.75 4.29 4.29 1smeA1 GLU 207 HB2 0.02 0.02 0.09 -0.04 2.09 2.19 1smeA1 GLU 207 HB3 0.03 0.03 0.09 -0.04 1.99 2.09 1smeA1 GLU 207 HG2 0.03 -0.03 0.08 -0.04 2.34 2.39 1smeA1 GLU 207 HG3 0.02 0.04 -0.09 -0.04 2.34 2.27 1smeA1 LYS 208 H 0.01 0.07 0.14 -0.55 8.42 8.08 1smeA1 LYS 208 HA 0.00 0.02 0.18 -0.75 4.32 3.76 1smeA1 LYS 208 HB2 0.01 0.14 -0.14 -0.04 1.87 1.84 1smeA1 LYS 208 HB3 0.00 -0.01 0.14 -0.04 1.79 1.89 1smeA1 LYS 208 HG2 0.00 0.02 -0.03 -0.04 1.46 1.40 1smeA1 LYS 208 HG3 0.01 -0.10 -0.16 -0.04 1.46 1.16 1smeA1 LYS 208 HD2 0.01 0.02 -0.08 -0.04 1.69 1.60 1smeA1 LYS 208 HD3 0.00 0.01 -0.03 -0.04 1.68 1.62 1smeA1 LYS 208 HE2 0.00 0.00 -0.03 -0.04 2.99 2.92 1smeA1 LYS 208 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.88 1smeA1 ALA 209 H -0.00 0.16 0.04 -0.55 8.40 8.06 1smeA1 ALA 209 HA 0.04 0.06 0.45 -0.75 4.34 4.14 1smeA1 ALA 209 HB3 0.04 0.01 0.05 -0.04 1.41 1.46 1smeA1 ASN 210 H 0.01 0.55 0.31 -0.55 8.53 8.85 1smeA1 ASN 210 HD21 -0.13 -0.05 -0.13 -0.04 7.03 6.68 1smeA1 ASN 210 HD22 -0.24 -0.01 -0.11 -0.04 7.74 7.33 1smeA1 ASN 210 HA -0.05 0.10 0.59 -0.75 4.76 4.64 1smeA1 ASN 210 HB2 -0.04 0.04 -0.01 -0.04 2.88 2.83 1smeA1 ASN 210 HB3 -0.13 -0.08 0.02 -0.04 2.79 2.56 1smeA1 CYS 211 H -0.10 0.64 0.29 -0.55 8.50 8.78 1smeA1 CYS 211 HA -0.17 0.15 0.97 -0.75 4.58 4.78 1smeA1 CYS 211 HB2 -0.18 0.11 0.00 -0.04 2.97 2.86 1smeA1 CYS 211 HB3 -0.35 -0.05 -0.11 -0.04 2.97 2.42 1smeA1 ILE 212 H -0.20 0.61 0.23 -0.55 8.25 8.34 1smeA1 ILE 212 HA -0.03 0.23 0.86 -0.75 4.18 4.49 1smeA1 ILE 212 HB -0.18 0.01 0.19 -0.04 1.89 1.88 1smeA1 ILE 212 HG12 -0.19 -0.03 -0.17 -0.04 1.49 1.05 1smeA1 ILE 212 HG13 -0.35 0.03 -0.13 -0.04 1.21 0.72 1smeA1 ILE 212 HG23 0.13 -0.03 -0.37 -0.04 0.93 0.62 1smeA1 ILE 212 HD13 -0.70 -0.00 -0.08 -0.04 0.88 0.05 1smeA1 VAL 213 H 0.08 0.66 0.28 -0.55 8.24 8.71 1smeA1 VAL 213 HA -0.08 0.16 0.58 -0.75 4.13 4.04 1smeA1 VAL 213 HB 0.20 -0.02 0.26 -0.04 2.12 2.52 1smeA1 VAL 213 HG13 0.11 -0.00 -0.10 -0.04 0.97 0.94 1smeA1 VAL 213 HG23 -0.25 0.01 -0.03 -0.04 0.95 0.64 1smeA1 ASP 214 H 0.05 0.57 0.20 -0.55 8.40 8.66 1smeA1 ASP 214 HA 0.18 0.04 0.81 -0.75 4.63 4.90 1smeA1 ASP 214 HB2 0.14 0.06 -0.18 -0.04 2.71 2.70 1smeA1 ASP 214 HB3 0.09 0.04 0.01 -0.04 2.70 2.80 1smeA1 SER 215 H 0.02 0.09 0.14 -0.55 8.46 8.15 1smeA1 SER 215 HA -0.02 0.25 0.57 -0.75 4.49 4.54 1smeA1 SER 215 HB2 -0.27 0.12 0.09 -0.04 3.95 3.85 1smeA1 SER 215 HB3 -0.40 0.09 0.06 -0.04 3.93 3.63 1smeA1 GLY 216 H -0.00 -0.10 -0.08 -0.55 8.43 7.70 1smeA1 GLY 216 HA2 -0.14 0.19 0.39 -0.51 4.01 3.93 1smeA1 GLY 216 HA3 -0.03 -0.07 0.21 -0.51 4.01 3.61 1smeA1 THR 217 H 0.02 0.15 -0.59 -0.55 8.28 7.31 1smeA1 THR 217 HA 0.05 0.10 0.74 -0.75 4.39 4.52 1smeA1 THR 217 HB 0.06 0.10 0.06 -0.04 4.32 4.50 1smeA1 THR 217 HG23 0.07 0.04 -0.12 -0.04 1.22 1.17 1smeA1 SER 218 H 0.05 0.14 0.11 -0.55 8.46 8.22 1smeA1 SER 218 HA 0.04 0.16 0.48 -0.75 4.49 4.42 1smeA1 SER 218 HB2 0.05 0.08 0.01 -0.04 3.95 4.05 1smeA1 SER 218 HB3 0.05 -0.01 0.02 -0.04 3.93 3.95 1smeA1 ALA 219 H 0.07 -0.11 -0.26 -0.55 8.40 7.55 1smeA1 ALA 219 HA 0.09 0.40 0.85 -0.75 4.34 4.93 1smeA1 ALA 219 HB3 0.09 -0.01 -0.20 -0.04 1.41 1.25 1smeA1 ILE 220 H 0.07 0.58 0.21 -0.55 8.25 8.56 1smeA1 ILE 220 HA -0.01 0.15 1.03 -0.75 4.18 4.60 1smeA1 ILE 220 HB -0.09 0.06 0.29 -0.04 1.89 2.11 1smeA1 ILE 220 HG12 0.04 0.08 0.01 -0.04 1.49 1.58 1smeA1 ILE 220 HG13 -0.13 0.03 0.02 -0.04 1.21 1.09 1smeA1 ILE 220 HG23 -0.23 -0.00 -0.07 -0.04 0.93 0.59 1smeA1 ILE 220 HD13 0.01 -0.06 0.08 -0.04 0.88 0.88 1smeA1 THR 221 H -0.00 0.42 0.24 -0.55 8.28 8.38 1smeA1 THR 221 HA 0.03 0.10 0.66 -0.75 4.39 4.42 1smeA1 THR 221 HB 0.01 -0.09 0.12 -0.04 4.32 4.32 1smeA1 THR 221 HG23 0.08 0.01 -0.18 -0.04 1.22 1.08 1smeA1 VAL 222 H -0.06 0.49 0.32 -0.55 8.24 8.45 1smeA1 VAL 222 HA -0.88 0.15 0.79 -0.75 4.13 3.43 1smeA1 VAL 222 HB -0.03 0.06 -0.03 -0.04 2.12 2.08 1smeA1 VAL 222 HG13 -0.07 -0.01 -0.20 -0.04 0.97 0.65 1smeA1 VAL 222 HG23 0.02 0.02 -0.24 -0.04 0.95 0.70 1smeA1 PRO 223 HA -0.04 0.15 0.54 -0.51 4.44 4.58 1smeA1 PRO 223 HB2 0.03 -0.10 0.05 -0.04 2.28 2.21 1smeA1 PRO 223 HB3 -0.04 0.06 0.15 -0.04 2.02 2.14 1smeA1 PRO 223 HG2 -0.15 -0.10 0.10 -0.04 2.03 1.84 1smeA1 PRO 223 HG3 -0.10 0.11 -0.02 -0.04 2.03 1.98 1smeA1 PRO 223 HD2 -1.93 0.07 0.19 -0.04 3.68 1.97 1smeA1 PRO 223 HD3 -0.77 0.50 0.02 -0.04 3.65 3.36 1smeA1 THR 224 H 0.02 0.18 0.04 -0.55 8.28 7.97 1smeA1 THR 224 HA 0.03 0.06 0.25 -0.75 4.39 3.98 1smeA1 THR 224 HB 0.03 0.02 0.05 -0.04 4.32 4.38 1smeA1 THR 224 HG23 0.04 0.02 -0.05 -0.04 1.22 1.18 1smeA1 ASP 225 H 0.05 0.11 -0.23 -0.55 8.40 7.78 1smeA1 ASP 225 HA 0.02 0.10 0.34 -0.75 4.63 4.34 1smeA1 ASP 225 HB2 0.04 0.02 0.06 -0.04 2.71 2.78 1smeA1 ASP 225 HB3 0.07 0.01 -0.02 -0.04 2.70 2.72 1smeA1 PHE 226 H 0.17 0.20 -0.25 -0.55 8.34 7.91 1smeA1 PHE 226 HA -0.01 0.03 0.35 -0.75 4.62 4.24 1smeA1 PHE 226 HB2 0.01 -0.05 0.08 -0.04 3.15 3.14 1smeA1 PHE 226 HB3 -0.09 0.14 0.07 -0.04 3.06 3.13 1smeA1 PHE 226 HD2 0.08 0.02 -0.21 -0.04 7.28 7.14 1smeA1 PHE 226 HE2 0.08 0.02 -0.22 -0.04 7.38 7.22 1smeA1 PHE 226 HZ 0.04 -0.02 -0.26 -0.04 7.32 7.03 1smeA1 LEU 227 H 0.13 0.43 -0.30 -0.55 8.37 8.08 1smeA1 LEU 227 HA 0.05 0.03 0.21 -0.75 4.35 3.88 1smeA1 LEU 227 HB2 0.02 0.00 -0.12 -0.04 1.64 1.50 1smeA1 LEU 227 HB3 -0.01 0.13 0.07 -0.04 1.64 1.80 1smeA1 LEU 227 HG -0.20 0.05 -0.32 -0.04 1.64 1.13 1smeA1 LEU 227 HD13 -0.23 -0.00 -0.16 -0.04 0.93 0.50 1smeA1 LEU 227 HD23 -0.09 -0.00 -0.22 -0.04 0.89 0.54 1smeA1 ASN 228 H -0.01 0.61 -0.14 -0.55 8.53 8.44 1smeA1 ASN 228 HD21 0.01 -0.02 -0.05 -0.04 7.03 6.93 1smeA1 ASN 228 HD22 -0.03 0.03 -0.03 -0.04 7.74 7.66 1smeA1 ASN 228 HA -0.07 0.04 0.30 -0.75 4.76 4.28 1smeA1 ASN 228 HB2 -0.02 0.02 0.10 -0.04 2.88 2.94 1smeA1 ASN 228 HB3 -0.03 -0.00 -0.02 -0.04 2.79 2.70 1smeA1 LYS 229 H -0.09 0.48 -0.28 -0.55 8.42 7.98 1smeA1 LYS 229 HA -0.09 0.10 0.60 -0.75 4.32 4.17 1smeA1 LYS 229 HB2 -0.19 0.07 0.16 -0.04 1.87 1.87 1smeA1 LYS 229 HB3 -0.18 -0.08 0.00 -0.04 1.79 1.49 1smeA1 LYS 229 HG2 -0.08 -0.01 0.02 -0.04 1.46 1.36 1smeA1 LYS 229 HG3 -0.06 0.03 -0.02 -0.04 1.46 1.36 1smeA1 LYS 229 HD2 -0.10 -0.03 -0.02 -0.04 1.69 1.50 1smeA1 LYS 229 HD3 -0.05 -0.01 -0.02 -0.04 1.68 1.55 1smeA1 LYS 229 HE2 -0.03 0.01 -0.20 -0.04 2.99 2.73 1smeA1 LYS 229 HE3 -0.13 -0.02 -0.12 -0.04 2.99 2.69 1smeA1 MET 230 H -0.19 0.60 -0.11 -0.55 8.47 8.23 1smeA1 MET 230 HA -0.23 -0.08 0.41 -0.75 4.52 3.88 1smeA1 MET 230 HB2 -0.27 0.10 0.08 -0.04 2.15 2.02 1smeA1 MET 230 HB3 -0.12 0.12 0.13 -0.04 2.03 2.12 1smeA1 MET 230 HG2 -0.16 0.01 -0.11 -0.04 2.63 2.34 1smeA1 MET 230 HG3 -0.26 -0.13 -0.02 -0.04 2.56 2.11 1smeA1 MET 230 HE3 -0.25 0.01 -0.12 -0.04 2.10 1.71 1smeA1 LEU 231 H -0.12 0.55 -0.13 -0.55 8.37 8.13 1smeA1 LEU 231 HA -0.07 0.05 0.45 -0.75 4.35 4.02 1smeA1 LEU 231 HB2 -0.13 0.07 0.02 -0.04 1.64 1.57 1smeA1 LEU 231 HB3 -0.08 -0.02 0.09 -0.04 1.64 1.59 1smeA1 LEU 231 HG -0.15 0.03 -0.05 -0.04 1.64 1.43 1smeA1 LEU 231 HD13 -0.46 -0.02 -0.13 -0.04 0.93 0.28 1smeA1 LEU 231 HD23 -0.05 -0.01 -0.13 -0.04 0.89 0.66 1smeA1 GLN 232 H -0.08 0.29 -0.74 -0.55 8.47 7.39 1smeA1 GLN 232 HE21 -0.03 -0.09 -0.02 -0.04 6.97 6.79 1smeA1 GLN 232 HE22 -0.04 0.00 -0.06 -0.04 7.69 7.55 1smeA1 GLN 232 HA -0.05 0.16 0.54 -0.75 4.36 4.26 1smeA1 GLN 232 HB2 -0.07 0.06 0.15 -0.04 2.15 2.25 1smeA1 GLN 232 HB3 -0.05 -0.05 0.02 -0.04 2.02 1.90 1smeA1 GLN 232 HG2 -0.07 0.24 0.06 -0.04 2.40 2.60 1smeA1 GLN 232 HG3 -0.06 -0.11 0.11 -0.04 2.39 2.28 1smeA1 ASN 233 H -0.05 0.13 0.09 -0.55 8.53 8.15 1smeA1 ASN 233 HD21 -0.02 -0.02 0.02 -0.04 7.03 6.97 1smeA1 ASN 233 HD22 -0.03 -0.02 0.02 -0.04 7.74 7.67 1smeA1 ASN 233 HA -0.03 0.27 0.99 -0.75 4.76 5.24 1smeA1 ASN 233 HB2 -0.04 -0.05 0.09 -0.04 2.88 2.84 1smeA1 ASN 233 HB3 -0.03 0.00 0.03 -0.04 2.79 2.75 1smeA1 LEU 234 H -0.03 0.03 -0.24 -0.55 8.37 7.58 1smeA1 LEU 234 HA -0.01 0.03 0.32 -0.75 4.35 3.93 1smeA1 LEU 234 HB2 -0.01 -0.02 -0.18 -0.04 1.64 1.40 1smeA1 LEU 234 HB3 0.01 -0.07 -0.07 -0.04 1.64 1.47 1smeA1 LEU 234 HG -0.04 -0.03 0.04 -0.04 1.64 1.57 1smeA1 LEU 234 HD13 -0.01 -0.00 -0.13 -0.04 0.93 0.75 1smeA1 LEU 234 HD23 -0.02 -0.00 -0.07 -0.04 0.89 0.76 1smeA1 ASP 235 H -0.00 0.05 -0.03 -0.55 8.40 7.87 1smeA1 ASP 235 HA -0.01 0.31 0.83 -0.75 4.63 5.01 1smeA1 ASP 235 HB2 -0.01 -0.10 0.21 -0.04 2.71 2.78 1smeA1 ASP 235 HB3 -0.01 0.03 0.14 -0.04 2.70 2.82 1smeA1 VAL 236 H -0.01 0.38 -0.56 -0.55 8.24 7.51 1smeA1 VAL 236 HA 0.00 0.22 0.74 -0.75 4.13 4.33 1smeA1 VAL 236 HB -0.00 0.10 -0.04 -0.04 2.12 2.14 1smeA1 VAL 236 HG13 0.07 -0.02 -0.37 -0.04 0.97 0.61 1smeA1 VAL 236 HG23 0.04 -0.03 -0.20 -0.04 0.95 0.71 1smeA1 ILE 237 H -0.02 0.63 0.19 -0.55 8.25 8.49 1smeA1 ILE 237 HA -0.01 0.17 0.87 -0.75 4.18 4.46 1smeA1 ILE 237 HB -0.08 0.00 0.20 -0.04 1.89 1.98 1smeA1 ILE 237 HG12 -0.02 0.04 -0.12 -0.04 1.49 1.34 1smeA1 ILE 237 HG13 -0.03 0.02 -0.28 -0.04 1.21 0.89 1smeA1 ILE 237 HG23 -0.04 -0.01 -0.17 -0.04 0.93 0.67 1smeA1 ILE 237 HD13 -0.03 -0.01 -0.05 -0.04 0.88 0.75 1smeA1 LYS 238 H 0.04 0.23 0.12 -0.55 8.42 8.26 1smeA1 LYS 238 HA 0.10 0.29 0.98 -0.75 4.32 4.93 1smeA1 LYS 238 HB2 0.36 -0.05 0.00 -0.04 1.87 2.14 1smeA1 LYS 238 HB3 0.10 -0.02 0.11 -0.04 1.79 1.93 1smeA1 LYS 238 HG2 0.09 0.30 -0.28 -0.04 1.46 1.52 1smeA1 LYS 238 HG3 0.29 -0.07 0.03 -0.04 1.46 1.66 1smeA1 LYS 238 HD2 0.25 -0.06 -0.06 -0.04 1.69 1.78 1smeA1 LYS 238 HD3 0.07 -0.07 -0.08 -0.04 1.68 1.57 1smeA1 LYS 238 HE2 0.08 -0.06 -0.07 -0.04 2.99 2.89 1smeA1 LYS 238 HE3 0.21 0.07 -0.16 -0.04 2.99 3.07 1smeA1 VAL 239 H -0.01 0.44 0.29 -0.55 8.24 8.41 1smeA1 VAL 239 HA 0.02 0.08 0.50 -0.75 4.13 3.97 1smeA1 VAL 239 HB 0.17 -0.08 0.14 -0.04 2.12 2.30 1smeA1 VAL 239 HG13 0.10 0.02 -0.02 -0.04 0.97 1.03 1smeA1 VAL 239 HG23 0.15 0.02 0.06 -0.04 0.95 1.14 1smeA1 PRO 240 HA -0.20 -0.03 0.48 -0.51 4.44 4.18 1smeA1 PRO 240 HB2 -0.06 0.00 0.13 -0.04 2.28 2.32 1smeA1 PRO 240 HB3 -0.34 0.01 0.10 -0.04 2.02 1.75 1smeA1 PRO 240 HG2 -0.04 0.01 0.11 -0.04 2.03 2.07 1smeA1 PRO 240 HG3 -0.09 0.08 0.13 -0.04 2.03 2.10 1smeA1 PRO 240 HD2 0.01 0.06 0.22 -0.04 3.68 3.93 1smeA1 PRO 240 HD3 -0.01 0.20 0.29 -0.04 3.65 4.09 1smeA1 PHE 241 H -0.24 0.13 0.18 -0.55 8.34 7.86 1smeA1 PHE 241 HA 0.04 -0.03 0.33 -0.75 4.62 4.21 1smeA1 PHE 241 HB2 0.03 0.25 0.05 -0.04 3.15 3.44 1smeA1 PHE 241 HB3 0.03 -0.03 0.15 -0.04 3.06 3.16 1smeA1 PHE 241 HD2 0.03 0.04 -0.06 -0.04 7.28 7.25 1smeA1 PHE 241 HE2 0.02 -0.00 -0.02 -0.04 7.38 7.34 1smeA1 PHE 241 HZ 0.02 -0.01 -0.01 -0.04 7.32 7.28 1smeA1 LEU 242 H 0.09 0.50 -0.56 -0.55 8.37 7.85 1smeA1 LEU 242 HA 0.08 0.25 0.99 -0.75 4.35 4.91 1smeA1 LEU 242 HB2 0.11 -0.03 0.01 -0.04 1.64 1.69 1smeA1 LEU 242 HB3 0.05 -0.01 -0.06 -0.04 1.64 1.58 1smeA1 LEU 242 HG 0.10 0.12 -0.19 -0.04 1.64 1.63 1smeA1 LEU 242 HD13 0.04 -0.02 -0.05 -0.04 0.93 0.87 1smeA1 LEU 242 HD23 0.04 0.03 -0.08 -0.04 0.89 0.84 1smeA1 PRO 243 HA -0.32 0.09 0.62 -0.51 4.44 4.32 1smeA1 PRO 243 HB2 0.00 0.02 0.24 -0.04 2.28 2.50 1smeA1 PRO 243 HB3 0.09 0.00 0.14 -0.04 2.02 2.21 1smeA1 PRO 243 HG2 -0.01 0.02 0.12 -0.04 2.03 2.11 1smeA1 PRO 243 HG3 0.04 0.04 0.10 -0.04 2.03 2.16 1smeA1 PRO 243 HD2 0.02 0.10 0.18 -0.04 3.68 3.94 1smeA1 PRO 243 HD3 0.06 0.19 0.07 -0.04 3.65 3.93 1smeA1 PHE 244 H -0.33 0.61 -0.43 -0.55 8.34 7.64 1smeA1 PHE 244 HA -0.26 0.11 0.66 -0.75 4.62 4.38 1smeA1 PHE 244 HB2 -0.11 0.03 -0.14 -0.04 3.15 2.88 1smeA1 PHE 244 HB3 -0.11 -0.04 0.16 -0.04 3.06 3.03 1smeA1 PHE 244 HD2 -0.05 -0.01 0.03 -0.04 7.28 7.21 1smeA1 PHE 244 HE2 -0.01 0.01 -0.04 -0.04 7.38 7.30 1smeA1 PHE 244 HZ -0.01 0.00 -0.04 -0.04 7.32 7.23 1smeA1 TYR 245 H -0.24 0.14 -0.00 -0.55 8.29 7.63 1smeA1 TYR 245 HA -0.09 0.34 0.86 -0.75 4.56 4.93 1smeA1 TYR 245 HB2 0.04 -0.14 0.18 -0.04 3.06 3.10 1smeA1 TYR 245 HB3 0.01 0.07 -0.08 -0.04 2.98 2.93 1smeA1 TYR 245 HD2 0.05 0.00 -0.07 -0.04 7.15 7.10 1smeA1 TYR 245 HE2 0.06 0.16 -0.02 -0.04 6.85 7.01 1smeA1 VAL 246 H -0.25 0.72 0.24 -0.55 8.24 8.40 1smeA1 VAL 246 HA -0.17 0.19 0.91 -0.75 4.13 4.30 1smeA1 VAL 246 HB -0.24 -0.01 0.15 -0.04 2.12 1.98 1smeA1 VAL 246 HG13 -0.14 0.01 -0.06 -0.04 0.97 0.75 1smeA1 VAL 246 HG23 -0.97 0.01 -0.05 -0.04 0.95 -0.09 1smeA1 THR 247 H -0.05 0.93 0.46 -0.55 8.28 9.07 1smeA1 THR 247 HA -0.02 0.26 1.05 -0.75 4.39 4.92 1smeA1 THR 247 HB -0.01 0.27 -0.22 -0.04 4.32 4.32 1smeA1 THR 247 HG23 0.02 -0.02 -0.08 -0.04 1.22 1.10 1smeA1 LEU 248 H -0.02 0.18 0.23 -0.55 8.37 8.21 1smeA1 LEU 248 HA -0.02 0.25 0.62 -0.75 4.35 4.44 1smeA1 LEU 248 HB2 -0.01 0.07 0.17 -0.04 1.64 1.82 1smeA1 LEU 248 HB3 -0.01 -0.13 0.16 -0.04 1.64 1.61 1smeA1 LEU 248 HG -0.01 -0.09 0.04 -0.04 1.64 1.54 1smeA1 LEU 248 HD13 -0.01 0.05 0.01 -0.04 0.93 0.94 1smeA1 LEU 248 HD23 -0.01 0.00 -0.00 -0.04 0.89 0.85 1smeA1 CYS 249 H -0.04 0.78 0.29 -0.55 8.50 8.98 1smeA1 CYS 249 HA -0.10 0.09 0.33 -0.75 4.58 4.16 1smeA1 CYS 249 HB2 -0.04 -0.01 -0.06 -0.04 2.97 2.82 1smeA1 CYS 249 HB3 -0.17 0.03 -0.01 -0.04 2.97 2.78 1smeA1 ASN 250 H -0.02 0.03 -0.43 -0.55 8.53 7.57 1smeA1 ASN 250 HD21 0.01 0.02 -0.05 -0.04 7.03 6.97 1smeA1 ASN 250 HD22 0.01 -0.05 -0.05 -0.04 7.74 7.62 1smeA1 ASN 250 HA -0.01 0.24 0.68 -0.75 4.76 4.91 1smeA1 ASN 250 HB2 -0.00 -0.04 0.02 -0.04 2.88 2.82 1smeA1 ASN 250 HB3 -0.00 -0.01 0.05 -0.04 2.79 2.78 1smeA1 ASN 251 H -0.02 0.38 -0.41 -0.55 8.53 7.94 1smeA1 ASN 251 HD21 0.01 -0.39 -0.02 -0.04 7.03 6.59 1smeA1 ASN 251 HD22 0.01 0.13 -0.08 -0.04 7.74 7.76 1smeA1 ASN 251 HA -0.00 -0.04 0.41 -0.75 4.76 4.38 1smeA1 ASN 251 HB2 -0.01 0.05 0.19 -0.04 2.88 3.07 1smeA1 ASN 251 HB3 0.00 0.07 0.11 -0.04 2.79 2.94 1smeA1 SER 252 H 0.00 0.12 0.27 -0.55 8.46 8.30 1smeA1 SER 252 HA 0.00 0.18 0.49 -0.75 4.49 4.41 1smeA1 SER 252 HB2 0.00 0.01 0.07 -0.04 3.95 4.00 1smeA1 SER 252 HB3 0.00 0.04 0.14 -0.04 3.93 4.08 1smeA1 LYS 253 H 0.01 -0.05 -0.43 -0.55 8.42 7.40 1smeA1 LYS 253 HA 0.01 0.21 0.61 -0.75 4.32 4.39 1smeA1 LYS 253 HB2 0.00 -0.11 -0.04 -0.04 1.87 1.68 1smeA1 LYS 253 HB3 -0.00 0.03 0.01 -0.04 1.79 1.78 1smeA1 LYS 253 HG2 -0.00 0.04 -0.11 -0.04 1.46 1.35 1smeA1 LYS 253 HG3 -0.00 -0.09 -0.01 -0.04 1.46 1.32 1smeA1 LYS 253 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 1smeA1 LYS 253 HD3 -0.01 -0.01 -0.09 -0.04 1.68 1.53 1smeA1 LYS 253 HE2 -0.01 -0.05 -0.02 -0.04 2.99 2.87 1smeA1 LYS 253 HE3 -0.01 -0.08 -0.01 -0.04 2.99 2.85 1smeA1 LEU 254 H 0.02 0.24 -0.38 -0.55 8.37 7.71 1smeA1 LEU 254 HA 0.07 0.01 0.32 -0.75 4.35 4.00 1smeA1 LEU 254 HB2 0.02 0.08 0.09 -0.04 1.64 1.80 1smeA1 LEU 254 HB3 0.10 0.05 0.02 -0.04 1.64 1.77 1smeA1 LEU 254 HG 0.03 -0.17 -0.02 -0.04 1.64 1.45 1smeA1 LEU 254 HD13 -0.02 0.05 -0.04 -0.04 0.93 0.88 1smeA1 LEU 254 HD23 0.13 -0.01 -0.08 -0.04 0.89 0.89 1smeA1 PRO 255 HA 0.04 0.12 0.49 -0.51 4.44 4.58 1smeA1 PRO 255 HB2 -0.11 0.01 -0.18 -0.04 2.28 1.97 1smeA1 PRO 255 HB3 -0.05 0.01 0.01 -0.04 2.02 1.95 1smeA1 PRO 255 HG2 -0.00 0.00 -0.06 -0.04 2.03 1.92 1smeA1 PRO 255 HG3 -0.10 -0.01 -0.03 -0.04 2.03 1.85 1smeA1 PRO 255 HD2 0.13 -0.00 0.17 -0.04 3.68 3.94 1smeA1 PRO 255 HD3 0.02 0.22 0.19 -0.04 3.65 4.03 1smeA1 THR 256 H 0.06 0.28 0.11 -0.55 8.28 8.18 1smeA1 THR 256 HA 0.32 0.18 0.99 -0.75 4.39 5.14 1smeA1 THR 256 HB 0.10 0.02 0.17 -0.04 4.32 4.56 1smeA1 THR 256 HG23 0.18 0.03 -0.21 -0.04 1.22 1.18 1smeA1 PHE 257 H 0.63 0.36 0.15 -0.55 8.34 8.92 1smeA1 PHE 257 HA -0.02 0.05 0.45 -0.75 4.62 4.34 1smeA1 PHE 257 HB2 0.26 -0.02 0.12 -0.04 3.15 3.47 1smeA1 PHE 257 HB3 -0.19 -0.06 -0.03 -0.04 3.06 2.73 1smeA1 PHE 257 HD2 0.22 0.07 0.00 -0.04 7.28 7.53 1smeA1 PHE 257 HE2 -0.49 0.00 -0.09 -0.04 7.38 6.76 1smeA1 PHE 257 HZ -0.12 -0.01 -0.10 -0.04 7.32 7.04 1smeA1 GLU 258 H -0.32 0.12 0.17 -0.55 8.60 8.02 1smeA1 GLU 258 HA 0.01 0.19 0.94 -0.75 4.29 4.68 1smeA1 GLU 258 HB2 0.00 0.12 -0.23 -0.04 2.09 1.94 1smeA1 GLU 258 HB3 -0.06 0.10 0.20 -0.04 1.99 2.19 1smeA1 GLU 258 HG2 -0.08 -0.05 -0.25 -0.04 2.34 1.92 1smeA1 GLU 258 HG3 -0.02 -0.01 -0.11 -0.04 2.34 2.16 1smeA1 PHE 259 H 0.11 0.50 0.29 -0.55 8.34 8.69 1smeA1 PHE 259 HA -0.03 0.54 1.00 -0.75 4.62 5.37 1smeA1 PHE 259 HB2 0.08 -0.03 0.05 -0.04 3.15 3.21 1smeA1 PHE 259 HB3 -0.07 -0.04 -0.01 -0.04 3.06 2.90 1smeA1 PHE 259 HD2 -0.13 0.07 -0.17 -0.04 7.28 7.01 1smeA1 PHE 259 HE2 -0.59 0.01 -0.13 -0.04 7.38 6.63 1smeA1 PHE 259 HZ 0.10 0.03 -0.10 -0.04 7.32 7.31 1smeA1 THR 260 H 0.06 0.32 0.40 -0.55 8.28 8.51 1smeA1 THR 260 HA -0.11 0.12 0.94 -0.75 4.39 4.58 1smeA1 THR 260 HB -0.07 0.16 0.11 -0.04 4.32 4.48 1smeA1 THR 260 HG23 -0.08 -0.03 -0.25 -0.04 1.22 0.81 1smeA1 SER 261 H -0.09 0.73 0.36 -0.55 8.46 8.92 1smeA1 SER 261 HA 0.01 0.17 0.82 -0.75 4.49 4.73 1smeA1 SER 261 HB2 0.03 -0.01 0.28 -0.04 3.95 4.20 1smeA1 SER 261 HB3 0.07 0.11 0.07 -0.04 3.93 4.13 1smeA1 GLU 262 H 0.01 0.18 0.21 -0.55 8.60 8.44 1smeA1 GLU 262 HA -0.01 0.25 0.80 -0.75 4.29 4.57 1smeA1 GLU 262 HB2 0.00 -0.01 0.12 -0.04 2.09 2.17 1smeA1 GLU 262 HB3 -0.00 0.04 0.17 -0.04 1.99 2.16 1smeA1 GLU 262 HG2 -0.01 0.07 -0.06 -0.04 2.34 2.30 1smeA1 GLU 262 HG3 -0.00 -0.05 -0.04 -0.04 2.34 2.20 1smeA1 ASN 263 H 0.00 -0.10 -0.11 -0.55 8.53 7.78 1smeA1 ASN 263 HD21 0.05 -0.01 0.03 -0.04 7.03 7.05 1smeA1 ASN 263 HD22 0.06 -0.00 0.06 -0.04 7.74 7.82 1smeA1 ASN 263 HA 0.02 0.22 0.79 -0.75 4.76 5.03 1smeA1 ASN 263 HB2 0.06 -0.03 0.04 -0.04 2.88 2.90 1smeA1 ASN 263 HB3 0.06 0.01 0.02 -0.04 2.79 2.85 1smeA1 GLY 264 H -0.06 -0.05 0.01 -0.55 8.43 7.78 1smeA1 GLY 264 HA2 -0.12 0.22 0.56 -0.51 4.01 4.16 1smeA1 GLY 264 HA3 -0.20 0.06 0.21 -0.51 4.01 3.57 1smeA1 LYS 265 H -0.35 0.29 0.10 -0.55 8.42 7.90 1smeA1 LYS 265 HA -0.32 0.13 0.97 -0.75 4.32 4.35 1smeA1 LYS 265 HB2 -0.12 0.01 -0.10 -0.04 1.87 1.62 1smeA1 LYS 265 HB3 -0.11 -0.02 0.11 -0.04 1.79 1.73 1smeA1 LYS 265 HG2 -0.04 0.02 -0.42 -0.04 1.46 0.98 1smeA1 LYS 265 HG3 -0.07 0.04 -0.13 -0.04 1.46 1.26 1smeA1 LYS 265 HD2 -0.05 -0.02 -0.07 -0.04 1.69 1.51 1smeA1 LYS 265 HD3 -0.02 -0.02 -0.07 -0.04 1.68 1.53 1smeA1 LYS 265 HE2 -0.01 0.02 -0.12 -0.04 2.99 2.84 1smeA1 LYS 265 HE3 -0.06 0.02 -0.10 -0.04 2.99 2.81 1smeA1 TYR 266 H -0.20 0.82 0.34 -0.55 8.29 8.70 1smeA1 TYR 266 HA 0.06 0.14 0.86 -0.75 4.56 4.87 1smeA1 TYR 266 HB2 0.17 -0.06 0.04 -0.04 3.06 3.16 1smeA1 TYR 266 HB3 -0.12 0.04 -0.05 -0.04 2.98 2.81 1smeA1 TYR 266 HD2 -0.14 0.04 -0.20 -0.04 7.15 6.80 1smeA1 TYR 266 HE2 -0.06 0.04 -0.20 -0.04 6.85 6.59 1smeA1 THR 267 H 0.41 0.22 0.17 -0.55 8.28 8.53 1smeA1 THR 267 HA 0.30 0.19 0.93 -0.75 4.39 5.06 1smeA1 THR 267 HB 0.18 0.18 0.06 -0.04 4.32 4.70 1smeA1 THR 267 HG23 0.09 -0.01 -0.24 -0.04 1.22 1.01 1smeA1 LEU 268 H 0.38 0.59 0.03 -0.55 8.37 8.83 1smeA1 LEU 268 HA 0.24 0.17 0.80 -0.75 4.35 4.81 1smeA1 LEU 268 HB2 0.44 -0.05 -0.16 -0.04 1.64 1.83 1smeA1 LEU 268 HB3 0.37 -0.07 0.11 -0.04 1.64 2.01 1smeA1 LEU 268 HG 0.37 0.03 -0.15 -0.04 1.64 1.85 1smeA1 LEU 268 HD13 0.00 0.05 0.02 -0.04 0.93 0.96 1smeA1 LEU 268 HD23 0.21 -0.01 -0.21 -0.04 0.89 0.84 1smeA1 GLU 269 H 0.32 0.17 0.02 -0.55 8.60 8.56 1smeA1 GLU 269 HA 0.28 0.20 0.72 -0.75 4.29 4.73 1smeA1 GLU 269 HB2 0.12 -0.08 -0.01 -0.04 2.09 2.08 1smeA1 GLU 269 HB3 0.15 0.08 0.09 -0.04 1.99 2.27 1smeA1 GLU 269 HG2 0.38 -0.04 0.08 -0.04 2.34 2.72 1smeA1 GLU 269 HG3 0.17 0.04 0.01 -0.04 2.34 2.52 1smeA1 PRO 270 HA -1.15 0.06 0.33 -0.51 4.44 3.17 1smeA1 PRO 270 HB2 -0.10 -0.00 0.03 -0.04 2.28 2.16 1smeA1 PRO 270 HB3 -0.19 0.02 0.04 -0.04 2.02 1.85 1smeA1 PRO 270 HG2 0.02 0.13 -0.01 -0.04 2.03 2.12 1smeA1 PRO 270 HG3 0.06 0.15 -0.06 -0.04 2.03 2.14 1smeA1 PRO 270 HD2 0.06 0.04 0.13 -0.04 3.68 3.87 1smeA1 PRO 270 HD3 0.17 0.22 0.16 -0.04 3.65 4.16 1smeA1 GLU 271 H -0.07 0.07 -0.44 -0.55 8.60 7.61 1smeA1 GLU 271 HA -0.15 0.05 0.37 -0.75 4.29 3.81 1smeA1 GLU 271 HB2 -0.14 -0.00 0.07 -0.04 2.09 1.98 1smeA1 GLU 271 HB3 -0.10 -0.07 0.02 -0.04 1.99 1.81 1smeA1 GLU 271 HG2 -1.15 0.05 -0.29 -0.04 2.34 0.91 1smeA1 GLU 271 HG3 -0.51 0.03 -0.08 -0.04 2.34 1.73 1smeA1 TYR 272 H 0.09 0.73 -0.15 -0.55 8.29 8.40 1smeA1 TYR 272 HA 0.03 0.24 0.94 -0.75 4.56 5.03 1smeA1 TYR 272 HB2 0.13 -0.04 0.01 -0.04 3.06 3.12 1smeA1 TYR 272 HB3 0.09 0.06 0.02 -0.04 2.98 3.11 1smeA1 TYR 272 HD2 0.03 -0.01 0.02 -0.04 7.15 7.15 1smeA1 TYR 272 HE2 -0.03 0.02 -0.01 -0.04 6.85 6.79 1smeA1 TYR 273 H -0.07 0.14 -0.13 -0.55 8.29 7.68 1smeA1 TYR 273 HA 0.13 0.25 1.12 -0.75 4.56 5.31 1smeA1 TYR 273 HB2 0.14 0.14 0.15 -0.04 3.06 3.45 1smeA1 TYR 273 HB3 0.12 -0.11 -0.04 -0.04 2.98 2.91 1smeA1 TYR 273 HD2 0.25 0.13 -0.21 -0.04 7.15 7.29 1smeA1 TYR 273 HE2 0.30 0.00 -0.04 -0.04 6.85 7.06 1smeA1 LEU 274 H -0.18 0.40 0.06 -0.55 8.37 8.09 1smeA1 LEU 274 HA 0.08 0.17 0.45 -0.75 4.35 4.30 1smeA1 LEU 274 HB2 -0.16 0.09 0.03 -0.04 1.64 1.56 1smeA1 LEU 274 HB3 -0.14 -0.14 -0.13 -0.04 1.64 1.19 1smeA1 LEU 274 HG -0.34 -0.01 -0.01 -0.04 1.64 1.25 1smeA1 LEU 274 HD13 -0.14 -0.03 -0.11 -0.04 0.93 0.60 1smeA1 LEU 274 HD23 0.02 -0.02 -0.27 -0.04 0.89 0.59 1smeA1 GLN 275 H 0.03 0.52 0.30 -0.55 8.47 8.77 1smeA1 GLN 275 HE21 0.01 -0.05 0.00 -0.04 6.97 6.89 1smeA1 GLN 275 HE22 0.03 0.04 0.02 -0.04 7.69 7.73 1smeA1 GLN 275 HA 0.05 0.19 0.92 -0.75 4.36 4.77 1smeA1 GLN 275 HB2 0.08 -0.05 0.13 -0.04 2.15 2.28 1smeA1 GLN 275 HB3 0.06 0.01 -0.04 -0.04 2.02 2.02 1smeA1 GLN 275 HG2 0.06 0.11 0.01 -0.04 2.40 2.53 1smeA1 GLN 275 HG3 0.09 0.12 -0.17 -0.04 2.39 2.39 1smeA1 HIS 276 H 0.15 0.22 0.15 -0.55 8.41 8.38 1smeA1 HIS 276 HA 0.01 0.12 0.56 -0.75 4.63 4.57 1smeA1 HIS 276 HB2 -0.01 0.04 0.18 -0.04 3.26 3.43 1smeA1 HIS 276 HB3 -0.00 -0.12 0.07 -0.04 3.20 3.11 1smeA1 HIS 276 HD2 -0.03 0.10 0.02 -0.04 6.97 7.02 1smeA1 HIS 276 HE1 -0.02 -0.03 -0.04 -0.04 7.75 7.62 1smeA1 ILE 277 H 0.05 0.73 0.32 -0.55 8.25 8.81 1smeA1 ILE 277 HA 0.07 0.11 0.66 -0.75 4.18 4.27 1smeA1 ILE 277 HB 0.11 0.13 -0.22 -0.04 1.89 1.87 1smeA1 ILE 277 HG12 0.29 0.02 -0.02 -0.04 1.49 1.74 1smeA1 ILE 277 HG13 0.13 -0.16 0.12 -0.04 1.21 1.26 1smeA1 ILE 277 HG23 0.05 0.01 -0.31 -0.04 0.93 0.64 1smeA1 ILE 277 HD13 0.07 0.01 0.02 -0.04 0.88 0.95 1smeA1 GLU 278 H 0.09 0.19 -0.06 -0.55 8.60 8.27 1smeA1 GLU 278 HA 0.06 0.34 0.34 -0.75 4.29 4.27 1smeA1 GLU 278 HB2 0.08 -0.00 0.13 -0.04 2.09 2.26 1smeA1 GLU 278 HB3 0.04 0.02 0.01 -0.04 1.99 2.01 1smeA1 GLU 278 HG2 0.02 0.03 -0.04 -0.04 2.34 2.31 1smeA1 GLU 278 HG3 0.03 0.06 -0.10 -0.04 2.34 2.29 1smeA1 ASP 279 H 0.04 0.04 -0.35 -0.55 8.40 7.58 1smeA1 ASP 279 HA 0.02 0.09 0.41 -0.75 4.63 4.40 1smeA1 ASP 279 HB2 0.02 -0.02 -0.07 -0.04 2.71 2.61 1smeA1 ASP 279 HB3 0.01 0.04 -0.06 -0.04 2.70 2.66 1smeA1 VAL 280 H 0.05 0.13 -0.24 -0.55 8.24 7.63 1smeA1 VAL 280 HA 0.05 0.04 0.52 -0.75 4.13 3.99 1smeA1 VAL 280 HB 0.10 0.19 0.19 -0.04 2.12 2.55 1smeA1 VAL 280 HG13 0.14 -0.01 -0.07 -0.04 0.97 0.99 1smeA1 VAL 280 HG23 0.12 -0.03 0.01 -0.04 0.95 1.01 1smeA1 GLY 281 H 0.05 0.44 0.02 -0.55 8.43 8.39 1smeA1 GLY 281 HA2 0.02 0.20 0.68 -0.51 4.01 4.40 1smeA1 GLY 281 HA3 0.02 -0.02 0.17 -0.51 4.01 3.67 1smeA1 PRO 282 HA 0.03 0.02 0.57 -0.51 4.44 4.55 1smeA1 PRO 282 HB2 0.02 0.01 0.03 -0.04 2.28 2.29 1smeA1 PRO 282 HB3 0.02 0.05 0.13 -0.04 2.02 2.18 1smeA1 PRO 282 HG2 0.01 0.01 0.11 -0.04 2.03 2.12 1smeA1 PRO 282 HG3 0.01 0.04 0.09 -0.04 2.03 2.13 1smeA1 PRO 282 HD2 0.01 0.10 0.22 -0.04 3.68 3.97 1smeA1 PRO 282 HD3 0.02 0.19 0.15 -0.04 3.65 3.96 1smeA1 GLY 283 H 0.05 0.13 0.22 -0.55 8.43 8.28 1smeA1 GLY 283 HA2 0.05 -0.00 0.38 -0.51 4.01 3.93 1smeA1 GLY 283 HA3 0.02 0.09 0.46 -0.51 4.01 4.07 1smeA1 LEU 284 H 0.03 0.33 -0.51 -0.55 8.37 7.68 1smeA1 LEU 284 HA -0.03 0.18 0.84 -0.75 4.35 4.59 1smeA1 LEU 284 HB2 0.02 0.25 -0.07 -0.04 1.64 1.80 1smeA1 LEU 284 HB3 0.00 -0.03 -0.17 -0.04 1.64 1.40 1smeA1 LEU 284 HG -0.04 0.02 -0.10 -0.04 1.64 1.48 1smeA1 LEU 284 HD13 -0.01 0.04 -0.24 -0.04 0.93 0.68 1smeA1 LEU 284 HD23 0.00 -0.03 -0.13 -0.04 0.89 0.69 1smeA1 CYS 285 H -0.05 0.83 0.42 -0.55 8.50 9.15 1smeA1 CYS 285 HA -0.08 0.17 0.89 -0.75 4.58 4.81 1smeA1 CYS 285 HB2 -0.11 -0.02 -0.32 -0.04 2.97 2.48 1smeA1 CYS 285 HB3 -0.10 0.05 -0.19 -0.04 2.97 2.69 1smeA1 MET 286 H 0.02 0.69 0.37 -0.55 8.47 9.00 1smeA1 MET 286 HA 0.02 0.31 0.97 -0.75 4.52 5.07 1smeA1 MET 286 HB2 0.16 -0.12 0.07 -0.04 2.15 2.23 1smeA1 MET 286 HB3 0.13 -0.00 -0.05 -0.04 2.03 2.07 1smeA1 MET 286 HG2 0.12 0.15 0.02 -0.04 2.63 2.89 1smeA1 MET 286 HG3 0.13 -0.01 0.02 -0.04 2.56 2.65 1smeA1 MET 286 HE3 0.11 -0.01 -0.00 -0.04 2.10 2.15 1smeA1 LEU 287 H 0.18 0.43 0.25 -0.55 8.37 8.69 1smeA1 LEU 287 HA 0.31 0.12 0.35 -0.75 4.35 4.38 1smeA1 LEU 287 HB2 0.37 -0.07 0.14 -0.04 1.64 2.05 1smeA1 LEU 287 HB3 0.27 0.01 -0.07 -0.04 1.64 1.81 1smeA1 LEU 287 HG 0.19 -0.02 -0.05 -0.04 1.64 1.72 1smeA1 LEU 287 HD13 0.29 0.00 -0.09 -0.04 0.93 1.09 1smeA1 LEU 287 HD23 0.19 0.03 -0.16 -0.04 0.89 0.91 1smeA1 ASN 288 H 0.21 -0.02 -0.10 -0.55 8.53 8.07 1smeA1 ASN 288 HD21 0.11 0.17 0.18 -0.04 7.03 7.44 1smeA1 ASN 288 HD22 0.15 0.17 0.10 -0.04 7.74 8.12 1smeA1 ASN 288 HA 0.15 -0.06 0.31 -0.75 4.76 4.41 1smeA1 ASN 288 HB2 0.15 -0.06 -0.07 -0.04 2.88 2.86 1smeA1 ASN 288 HB3 0.22 0.56 0.37 -0.04 2.79 3.90 1smeA1 ILE 289 H 0.26 0.12 -0.06 -0.55 8.25 8.02 1smeA1 ILE 289 HA 0.11 0.35 0.79 -0.75 4.18 4.67 1smeA1 ILE 289 HB 0.16 -0.11 -0.10 -0.04 1.89 1.80 1smeA1 ILE 289 HG12 0.00 0.04 -0.02 -0.04 1.49 1.47 1smeA1 ILE 289 HG13 0.14 0.27 -0.74 -0.04 1.21 0.84 1smeA1 ILE 289 HG23 0.12 0.01 -0.13 -0.04 0.93 0.90 1smeA1 ILE 289 HD13 -0.17 -0.03 -0.11 -0.04 0.88 0.52 1smeA1 ILE 290 H 0.10 0.47 0.23 -0.55 8.25 8.50 1smeA1 ILE 290 HA 0.26 0.13 0.81 -0.75 4.18 4.63 1smeA1 ILE 290 HB 0.10 -0.06 -0.10 -0.04 1.89 1.80 1smeA1 ILE 290 HG12 0.15 0.06 -0.37 -0.04 1.49 1.29 1smeA1 ILE 290 HG13 0.10 -0.03 -0.10 -0.04 1.21 1.14 1smeA1 ILE 290 HG23 0.09 -0.02 -0.23 -0.04 0.93 0.74 1smeA1 ILE 290 HD13 0.14 0.02 0.11 -0.04 0.88 1.10 1smeA1 GLY 291 H 0.16 0.18 0.14 -0.55 8.43 8.37 1smeA1 GLY 291 HA2 0.03 0.22 0.78 -0.51 4.01 4.53 1smeA1 GLY 291 HA3 0.07 0.00 0.34 -0.51 4.01 3.91 1smeA1 LEU 292 H 0.02 0.75 0.26 -0.55 8.37 8.85 1smeA1 LEU 292 HA 0.04 0.08 0.57 -0.75 4.35 4.29 1smeA1 LEU 292 HB2 0.07 0.11 -0.30 -0.04 1.64 1.48 1smeA1 LEU 292 HB3 0.11 -0.06 -0.06 -0.04 1.64 1.59 1smeA1 LEU 292 HG 0.08 -0.02 -0.31 -0.04 1.64 1.35 1smeA1 LEU 292 HD13 -0.04 0.01 -0.01 -0.04 0.93 0.85 1smeA1 LEU 292 HD23 0.13 -0.01 -0.11 -0.04 0.89 0.85 1smeA1 ASP 293 H 0.03 0.21 0.10 -0.55 8.40 8.19 1smeA1 ASP 293 HA 0.10 0.08 0.94 -0.75 4.63 4.99 1smeA1 ASP 293 HB2 0.02 0.04 0.17 -0.04 2.71 2.91 1smeA1 ASP 293 HB3 0.05 0.18 -0.01 -0.04 2.70 2.88 1smeA1 PHE 294 H 0.32 0.08 0.14 -0.55 8.34 8.32 1smeA1 PHE 294 HA -0.02 0.15 0.56 -0.75 4.62 4.56 1smeA1 PHE 294 HB2 -0.04 0.01 0.11 -0.04 3.15 3.18 1smeA1 PHE 294 HB3 -0.04 -0.01 0.09 -0.04 3.06 3.06 1smeA1 PHE 294 HD2 -0.08 0.01 -0.10 -0.04 7.28 7.08 1smeA1 PHE 294 HE2 -0.15 -0.01 -0.12 -0.04 7.38 7.06 1smeA1 PHE 294 HZ -0.06 -0.04 -0.10 -0.04 7.32 7.08 1smeA1 PRO 295 HA 0.04 0.07 0.32 -0.51 4.44 4.37 1smeA1 PRO 295 HB2 0.05 0.01 0.03 -0.04 2.28 2.33 1smeA1 PRO 295 HB3 0.03 0.04 0.07 -0.04 2.02 2.11 1smeA1 PRO 295 HG2 0.05 0.04 0.07 -0.04 2.03 2.15 1smeA1 PRO 295 HG3 0.02 0.06 0.07 -0.04 2.03 2.14 1smeA1 PRO 295 HD2 0.22 0.09 0.17 -0.04 3.68 4.11 1smeA1 PRO 295 HD3 0.04 0.12 0.21 -0.04 3.65 3.98 1smeA1 VAL 296 H 0.11 0.14 -0.24 -0.55 8.24 7.70 1smeA1 VAL 296 HA 0.04 0.22 0.80 -0.75 4.13 4.43 1smeA1 VAL 296 HB 0.02 -0.06 0.03 -0.04 2.12 2.06 1smeA1 VAL 296 HG13 0.03 0.02 -0.04 -0.04 0.97 0.93 1smeA1 VAL 296 HG23 0.03 -0.00 -0.16 -0.04 0.95 0.78 1smeA1 PRO 297 HA 0.04 -0.05 0.41 -0.51 4.44 4.33 1smeA1 PRO 297 HB2 0.06 0.02 0.20 -0.04 2.28 2.52 1smeA1 PRO 297 HB3 0.08 0.00 0.11 -0.04 2.02 2.17 1smeA1 PRO 297 HG2 0.05 0.07 0.10 -0.04 2.03 2.20 1smeA1 PRO 297 HG3 0.05 0.01 0.10 -0.04 2.03 2.16 1smeA1 PRO 297 HD2 0.04 0.12 0.20 -0.04 3.68 3.99 1smeA1 PRO 297 HD3 0.04 0.25 0.16 -0.04 3.65 4.06 1smeA1 THR 298 H -0.02 0.02 0.31 -0.55 8.28 8.05 1smeA1 THR 298 HA -0.09 0.32 1.13 -0.75 4.39 4.99 1smeA1 THR 298 HB -0.99 -0.09 0.03 -0.04 4.32 3.23 1smeA1 THR 298 HG23 -0.62 0.03 -0.12 -0.04 1.22 0.46 1smeA1 PHE 299 H -0.01 0.71 0.39 -0.55 8.34 8.88 1smeA1 PHE 299 HA -0.14 0.19 0.68 -0.75 4.62 4.59 1smeA1 PHE 299 HB2 -0.21 0.07 0.10 -0.04 3.15 3.08 1smeA1 PHE 299 HB3 -0.25 -0.01 -0.07 -0.04 3.06 2.69 1smeA1 PHE 299 HD2 -0.03 0.04 -0.13 -0.04 7.28 7.12 1smeA1 PHE 299 HE2 -0.17 -0.01 -0.07 -0.04 7.38 7.09 1smeA1 PHE 299 HZ -2.61 -0.05 -0.09 -0.04 7.32 4.53 1smeA1 ILE 300 H -0.06 0.51 0.11 -0.55 8.25 8.27 1smeA1 ILE 300 HA -0.13 0.21 1.10 -0.75 4.18 4.61 1smeA1 ILE 300 HB 0.01 -0.12 0.16 -0.04 1.89 1.89 1smeA1 ILE 300 HG12 -0.18 0.06 -0.08 -0.04 1.49 1.24 1smeA1 ILE 300 HG13 -0.15 -0.03 -0.51 -0.04 1.21 0.48 1smeA1 ILE 300 HG23 0.03 0.03 -0.11 -0.04 0.93 0.84 1smeA1 ILE 300 HD13 0.30 -0.01 -0.11 -0.04 0.88 1.03 1smeA1 LEU 301 H -0.18 0.50 0.05 -0.55 8.37 8.18 1smeA1 LEU 301 HA -0.19 0.10 0.76 -0.75 4.35 4.27 1smeA1 LEU 301 HB2 -0.46 -0.05 0.07 -0.04 1.64 1.15 1smeA1 LEU 301 HB3 -0.88 0.04 0.07 -0.04 1.64 0.83 1smeA1 LEU 301 HG -0.54 -0.08 -0.23 -0.04 1.64 0.75 1smeA1 LEU 301 HD13 -1.26 0.01 -0.17 -0.04 0.93 -0.53 1smeA1 LEU 301 HD23 -0.82 0.03 -0.15 -0.04 0.89 -0.10 1smeA1 GLY 302 H 0.01 0.31 0.13 -0.55 8.43 8.33 1smeA1 GLY 302 HA2 0.06 0.53 0.86 -0.51 4.01 4.94 1smeA1 GLY 302 HA3 0.06 0.21 0.38 -0.51 4.01 4.15 1smeA1 ASP 303 H 0.07 0.69 0.24 -0.55 8.40 8.85 1smeA1 ASP 303 HA 0.13 -0.09 0.27 -0.75 4.63 4.19 1smeA1 ASP 303 HB2 0.09 0.12 0.22 -0.04 2.71 3.09 1smeA1 ASP 303 HB3 0.13 0.10 0.11 -0.04 2.70 3.01 1smeA1 PRO 304 HA 0.14 0.13 0.36 -0.51 4.44 4.57 1smeA1 PRO 304 HB2 0.16 -0.15 -0.04 -0.04 2.28 2.21 1smeA1 PRO 304 HB3 0.20 0.37 0.12 -0.04 2.02 2.67 1smeA1 PRO 304 HG2 0.12 -0.05 0.03 -0.04 2.03 2.09 1smeA1 PRO 304 HG3 0.13 0.14 0.14 -0.04 2.03 2.39 1smeA1 PRO 304 HD2 0.10 -0.09 -0.53 -0.04 3.68 3.12 1smeA1 PRO 304 HD3 0.09 0.29 -0.06 -0.04 3.65 3.93 1smeA1 PHE 305 H 0.21 0.30 -0.31 -0.55 8.34 8.00 1smeA1 PHE 305 HA 0.08 0.06 0.41 -0.75 4.62 4.41 1smeA1 PHE 305 HB2 -0.04 -0.06 0.05 -0.04 3.15 3.05 1smeA1 PHE 305 HB3 -0.03 0.10 0.02 -0.04 3.06 3.11 1smeA1 PHE 305 HD2 -0.02 0.03 -0.15 -0.04 7.28 7.10 1smeA1 PHE 305 HE2 -0.28 -0.02 -0.17 -0.04 7.38 6.87 1smeA1 PHE 305 HZ -0.84 -0.02 -0.14 -0.04 7.32 6.27 1smeA1 MET 306 H 0.27 0.40 -0.11 -0.55 8.47 8.49 1smeA1 MET 306 HA 0.01 0.09 0.35 -0.75 4.52 4.21 1smeA1 MET 306 HB2 0.09 0.09 -0.09 -0.04 2.15 2.20 1smeA1 MET 306 HB3 0.04 -0.05 -0.02 -0.04 2.03 1.96 1smeA1 MET 306 HG2 0.21 -0.05 -0.06 -0.04 2.63 2.69 1smeA1 MET 306 HG3 0.23 0.12 -0.13 -0.04 2.56 2.73 1smeA1 MET 306 HE3 -0.10 0.00 -0.06 -0.04 2.10 1.90 1smeA1 ARG 307 H 0.03 0.35 -0.75 -0.55 8.46 7.54 1smeA1 ARG 307 HA -0.06 -0.04 0.49 -0.75 4.34 3.98 1smeA1 ARG 307 HB2 0.06 0.20 -0.00 -0.04 1.90 2.12 1smeA1 ARG 307 HB3 0.09 0.10 0.01 -0.04 1.80 1.95 1smeA1 ARG 307 HG2 0.05 -0.03 -0.01 -0.04 1.67 1.63 1smeA1 ARG 307 HG3 -0.03 -0.05 -0.01 -0.04 1.67 1.54 1smeA1 ARG 307 HD2 0.07 0.05 -0.05 -0.04 3.22 3.25 1smeA1 ARG 307 HD3 0.02 -0.09 -0.04 -0.04 3.22 3.07 1smeA1 LYS 308 H -0.20 0.53 -0.13 -0.55 8.42 8.07 1smeA1 LYS 308 HA -0.24 0.13 0.87 -0.75 4.32 4.32 1smeA1 LYS 308 HB2 -1.34 -0.01 0.12 -0.04 1.87 0.61 1smeA1 LYS 308 HB3 -0.69 0.11 0.26 -0.04 1.79 1.44 1smeA1 LYS 308 HG2 -1.30 -0.05 -0.18 -0.04 1.46 -0.11 1smeA1 LYS 308 HG3 -0.76 -0.03 0.10 -0.04 1.46 0.72 1smeA1 LYS 308 HD2 -1.39 -0.08 0.08 -0.04 1.69 0.26 1smeA1 LYS 308 HD3 -0.64 0.09 0.13 -0.04 1.68 1.21 1smeA1 LYS 308 HE2 -0.75 -0.03 0.03 -0.04 2.99 2.19 1smeA1 LYS 308 HE3 -0.35 -0.03 0.04 -0.04 2.99 2.61 1smeA1 TYR 309 H -0.31 0.46 0.13 -0.55 8.29 8.02 1smeA1 TYR 309 HA -0.12 0.02 1.10 -0.75 4.56 4.81 1smeA1 TYR 309 HB2 -0.83 -0.06 -0.03 -0.04 3.06 2.10 1smeA1 TYR 309 HB3 -0.33 0.04 -0.08 -0.04 2.98 2.57 1smeA1 TYR 309 HD2 -0.76 0.10 -0.18 -0.04 7.15 6.27 1smeA1 TYR 309 HE2 -0.05 0.08 -0.04 -0.04 6.85 6.80 1smeA1 PHE 310 H 0.23 0.30 0.21 -0.55 8.34 8.53 1smeA1 PHE 310 HA 0.10 0.17 0.63 -0.75 4.62 4.77 1smeA1 PHE 310 HB2 0.25 0.03 -0.06 -0.04 3.15 3.33 1smeA1 PHE 310 HB3 0.12 -0.00 -0.24 -0.04 3.06 2.90 1smeA1 PHE 310 HD2 0.01 0.02 -0.17 -0.04 7.28 7.09 1smeA1 PHE 310 HE2 -0.04 -0.08 -0.19 -0.04 7.38 7.02 1smeA1 PHE 310 HZ 0.18 -0.15 -0.09 -0.04 7.32 7.21 1smeA1 THR 311 H -0.37 0.37 0.37 -0.55 8.28 8.10 1smeA1 THR 311 HA -0.45 0.37 1.26 -0.75 4.39 4.82 1smeA1 THR 311 HB -0.81 -0.10 -0.07 -0.04 4.32 3.29 1smeA1 THR 311 HG23 -0.15 0.02 -0.18 -0.04 1.22 0.87 1smeA1 VAL 312 H -0.59 0.65 0.36 -0.55 8.24 8.11 1smeA1 VAL 312 HA -0.30 0.23 0.95 -0.75 4.13 4.25 1smeA1 VAL 312 HB -0.32 -0.05 0.09 -0.04 2.12 1.80 1smeA1 VAL 312 HG13 0.01 -0.02 -0.34 -0.04 0.97 0.58 1smeA1 VAL 312 HG23 -0.15 0.02 -0.28 -0.04 0.95 0.50 1smeA1 PHE 313 H -0.31 0.72 0.27 -0.55 8.34 8.47 1smeA1 PHE 313 HA -0.71 0.14 1.01 -0.75 4.62 4.31 1smeA1 PHE 313 HB2 -2.85 -0.04 0.26 -0.04 3.15 0.48 1smeA1 PHE 313 HB3 -3.73 0.01 0.09 -0.04 3.06 -0.62 1smeA1 PHE 313 HD2 -1.04 0.12 0.05 -0.04 7.28 6.37 1smeA1 PHE 313 HE2 -0.03 0.12 -0.06 -0.04 7.38 7.37 1smeA1 PHE 313 HZ -0.07 0.03 -0.09 -0.04 7.32 7.14 1smeA1 ASP 314 H 0.07 0.82 0.32 -0.55 8.40 9.06 1smeA1 ASP 314 HA 0.09 0.11 1.00 -0.75 4.63 5.08 1smeA1 ASP 314 HB2 0.15 0.06 -0.15 -0.04 2.71 2.73 1smeA1 ASP 314 HB3 0.23 0.00 0.12 -0.04 2.70 3.01 1smeA1 TYR 315 H 0.36 0.59 0.36 -0.55 8.29 9.05 1smeA1 TYR 315 HA 0.19 0.06 0.33 -0.75 4.56 4.38 1smeA1 TYR 315 HB2 -0.01 0.20 0.22 -0.04 3.06 3.43 1smeA1 TYR 315 HB3 -0.19 -0.00 0.04 -0.04 2.98 2.79 1smeA1 TYR 315 HD2 -0.72 0.10 -0.04 -0.04 7.15 6.44 1smeA1 TYR 315 HE2 -0.07 0.04 -0.11 -0.04 6.85 6.67 1smeA1 ASP 316 H 0.24 0.12 -0.11 -0.55 8.40 8.10 1smeA1 ASP 316 HA 0.21 0.15 0.33 -0.75 4.63 4.57 1smeA1 ASP 316 HB2 0.13 -0.09 0.04 -0.04 2.71 2.75 1smeA1 ASP 316 HB3 0.13 0.08 -0.06 -0.04 2.70 2.81 1smeA1 ASN 317 H 0.20 -0.02 -0.19 -0.55 8.53 7.98 1smeA1 ASN 317 HD21 -0.06 0.01 -0.10 -0.04 7.03 6.84 1smeA1 ASN 317 HD22 -0.13 0.00 -0.12 -0.04 7.74 7.46 1smeA1 ASN 317 HA 0.19 0.17 0.56 -0.75 4.76 4.93 1smeA1 ASN 317 HB2 0.13 -0.04 -0.08 -0.04 2.88 2.85 1smeA1 ASN 317 HB3 0.07 0.04 -0.05 -0.04 2.79 2.80 1smeA1 HIS 318 H 0.31 0.13 -0.34 -0.55 8.41 7.97 1smeA1 HIS 318 HA 0.35 0.07 0.34 -0.75 4.63 4.64 1smeA1 HIS 318 HB2 0.00 0.24 0.50 -0.04 3.26 3.96 1smeA1 HIS 318 HB3 -0.14 -0.11 0.18 -0.04 3.20 3.08 1smeA1 HIS 318 HD2 0.15 0.09 -0.74 -0.04 6.97 6.42 1smeA1 HIS 318 HE1 -0.04 -0.09 0.01 -0.04 7.75 7.59 1smeA1 SER 319 H 0.40 0.41 0.22 -0.55 8.46 8.95 1smeA1 SER 319 HA 0.20 0.10 0.51 -0.75 4.49 4.55 1smeA1 SER 319 HB2 0.20 0.04 -0.27 -0.04 3.95 3.88 1smeA1 SER 319 HB3 0.16 0.13 -0.26 -0.04 3.93 3.91 1smeA1 VAL 320 H 0.10 0.60 0.29 -0.55 8.24 8.68 1smeA1 VAL 320 HA -0.25 0.27 1.01 -0.75 4.13 4.40 1smeA1 VAL 320 HB -0.15 0.00 0.07 -0.04 2.12 2.01 1smeA1 VAL 320 HG13 -0.75 0.00 -0.03 -0.04 0.97 0.15 1smeA1 VAL 320 HG23 0.23 -0.00 -0.05 -0.04 0.95 1.08 1smeA1 GLY 321 H -0.48 0.48 0.36 -0.55 8.43 8.24 1smeA1 GLY 321 HA2 -0.56 0.30 1.06 -0.51 4.01 4.29 1smeA1 GLY 321 HA3 -0.88 -0.04 0.24 -0.51 4.01 2.82 1smeA1 ILE 322 H -0.32 0.74 0.31 -0.55 8.25 8.43 1smeA1 ILE 322 HA -0.26 0.28 1.03 -0.75 4.18 4.48 1smeA1 ILE 322 HB -0.48 -0.03 0.03 -0.04 1.89 1.37 1smeA1 ILE 322 HG12 -0.34 0.05 -0.21 -0.04 1.49 0.96 1smeA1 ILE 322 HG13 -0.40 -0.14 -0.38 -0.04 1.21 0.24 1smeA1 ILE 322 HG23 -0.55 0.02 -0.18 -0.04 0.93 0.18 1smeA1 ILE 322 HD13 -0.85 -0.01 -0.16 -0.04 0.88 -0.18 1smeA1 ALA 323 H 0.02 0.74 0.33 -0.55 8.40 8.94 1smeA1 ALA 323 HA 0.13 0.21 0.68 -0.75 4.34 4.61 1smeA1 ALA 323 HB3 0.03 0.00 -0.17 -0.04 1.41 1.23 1smeA1 LEU 324 H 0.21 0.38 0.21 -0.55 8.37 8.62 1smeA1 LEU 324 HA -0.01 0.07 0.76 -0.75 4.35 4.42 1smeA1 LEU 324 HB2 0.11 -0.05 0.19 -0.04 1.64 1.85 1smeA1 LEU 324 HB3 0.08 -0.00 0.19 -0.04 1.64 1.88 1smeA1 LEU 324 HG -0.08 0.18 0.11 -0.04 1.64 1.82 1smeA1 LEU 324 HD13 -0.31 -0.01 0.04 -0.04 0.93 0.60 1smeA1 LEU 324 HD23 0.02 -0.04 0.03 -0.04 0.89 0.86 1smeA1 ALA 325 H -0.01 0.55 0.45 -0.55 8.40 8.84 1smeA1 ALA 325 HA 0.33 0.06 0.63 -0.75 4.34 4.60 1smeA1 ALA 325 HB3 0.14 0.04 -0.06 -0.04 1.41 1.48 1smeA1 LYS 326 H 0.39 0.57 0.34 -0.55 8.42 9.16 1smeA1 LYS 326 HA 0.07 -0.03 0.64 -0.75 4.32 4.24 1smeA1 LYS 326 HB2 0.09 0.03 0.12 -0.04 1.87 2.07 1smeA1 LYS 326 HB3 0.02 0.10 0.03 -0.04 1.79 1.90 1smeA1 LYS 326 HG2 -0.03 -0.08 -0.52 -0.04 1.46 0.78 1smeA1 LYS 326 HG3 -0.10 0.24 -0.12 -0.04 1.46 1.45 1smeA1 LYS 326 HD2 -0.02 -0.05 0.03 -0.04 1.69 1.61 1smeA1 LYS 326 HD3 -0.02 -0.08 -0.10 -0.04 1.68 1.45 1smeA1 LYS 326 HE2 -0.10 0.02 -0.03 -0.04 2.99 2.84 1smeA1 LYS 326 HE3 -0.07 -0.12 -0.04 -0.04 2.99 2.72 1smeA1 LYS 327 H 0.05 0.11 0.17 -0.55 8.42 8.20 1smeA1 LYS 327 HA 0.10 0.10 0.34 -0.75 4.32 4.11 1smeA1 LYS 327 HB2 0.04 -0.05 0.11 -0.04 1.87 1.93 1smeA1 LYS 327 HB3 0.07 -0.01 0.06 -0.04 1.79 1.87 1smeA1 LYS 327 HG2 0.07 0.04 0.08 -0.04 1.46 1.60 1smeA1 LYS 327 HG3 0.05 0.03 0.13 -0.04 1.46 1.63 1smeA1 LYS 327 HD2 0.03 -0.02 0.05 -0.04 1.69 1.71 1smeA1 LYS 327 HD3 0.04 -0.02 0.03 -0.04 1.68 1.69 1smeA1 LYS 327 HE2 0.05 0.02 0.03 -0.04 2.99 3.05 1smeA1 LYS 327 HE3 0.04 0.01 0.04 -0.04 2.99 3.04 1smeA1 ASN 328 H 0.01 0.15 -0.31 -0.55 8.53 7.84 1smeA1 ASN 328 HD21 0.10 0.08 0.01 -0.04 7.03 7.18 1smeA1 ASN 328 HD22 0.08 -0.03 -0.03 -0.04 7.74 7.72 1smeA1 ASN 328 HA -0.25 0.17 0.62 -0.75 4.76 4.55 1smeA1 ASN 328 HB2 0.06 0.00 -0.27 -0.04 2.88 2.63 1smeA1 ASN 328 HB3 0.02 -0.03 -0.10 -0.04 2.79 2.64 1smeA1 LEU 329 H -0.06 0.14 0.02 -0.55 8.37 7.92 1smeA1 LEU 329 HA -0.09 0.27 0.40 -0.75 4.35 4.18 1smeA1 LEU 329 HB2 0.09 -0.00 0.10 -0.04 1.64 1.79 1smeA1 LEU 329 HB3 0.03 -0.03 0.05 -0.04 1.64 1.65 1smeA1 LEU 329 HG -0.17 0.08 -0.08 -0.04 1.64 1.43 1smeA1 LEU 329 HD13 0.42 0.00 -0.06 -0.04 0.93 1.25 1smeA1 LEU 329 HD23 -0.14 0.02 -0.10 -0.04 0.89 0.63