============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. PHE 3 1.000 -39.747 -1.538 -6.548 -99.200 -91.000 PHE 4 1.000 -32.612 -6.106 -8.497 -99.200 -91.000 PHE 12 1.000 -32.418 -7.696 -3.345 -99.200 -91.000 PHE 37 1.000 -46.059 -1.624 18.782 -99.200 -91.000 TRP 41 1.040 -57.395 -5.503 16.939 -99.200 -91.000 TRP6 41 1.020 -57.754 -5.007 19.230 -99.200 -91.000 PHE 42 1.000 -57.358 -7.184 13.003 -99.200 -91.000 TRP 58 1.040 -50.603 -17.443 13.932 -99.200 -91.000 TRP6 58 1.020 -48.745 -16.468 15.044 -99.200 -91.000 TYR 59 0.840 -53.594 -13.814 8.330 -99.200 -91.000 TRP 62 1.040 -47.243 -3.982 12.393 -99.200 -91.000 TRP6 62 1.020 -46.754 -2.111 11.037 -99.200 -91.000 HIS 67 0.900 -62.401 0.724 8.266 -99.200 -91.000 TYR 72 0.840 -46.903 8.079 8.602 -99.200 -91.000 TRP 74 1.040 -46.016 5.504 13.490 -99.200 -91.000 TRP6 74 1.020 -44.774 4.989 15.439 -99.200 -91.000 HIS 85 0.900 -22.405 4.049 5.427 -99.200 -91.000 PHE 95 1.000 -48.233 -17.712 3.916 -99.200 -91.000 PHE 96 1.000 -50.505 -10.109 6.586 -99.200 -91.000 HIS 100 0.900 -51.829 -6.230 -0.774 -99.200 -91.000 PHE 103 1.000 -49.433 3.125 -3.174 -99.200 -91.000 TYR 110 0.840 -24.977 7.635 14.252 -99.200 -91.000 TRP 125 1.040 -37.814 9.160 12.594 -99.200 -91.000 TRP6 125 1.020 -36.703 7.086 12.365 -99.200 -91.000 PHE 132 1.000 -41.806 -0.436 -2.009 -99.200 -91.000 HIS 140 0.900 -43.824 -6.265 -2.871 -99.200 -91.000 PHE 142 1.000 -37.286 -2.537 -0.515 -99.200 -91.000 PHE 153 1.000 -29.236 6.998 7.643 -99.200 -91.000 HIS 155 0.900 -32.519 3.921 16.870 -99.200 -91.000 TYR 161 0.840 -47.090 6.316 3.291 -99.200 -91.000 PHE 169 1.000 -38.402 -3.076 6.874 -99.200 -91.000 TYR 172 0.840 -31.330 -8.016 2.488 -99.200 -91.000 TYR 184 0.840 -19.735 -10.838 16.667 -99.200 -91.000 TYR 194 0.840 -25.071 -20.483 -0.077 -99.200 -91.000 HIS 198 0.900 -31.715 -30.387 3.774 -99.200 -91.000 PHE 199 1.000 -33.670 -28.774 7.073 -99.200 -91.000 HIS 212 0.900 -33.759 -23.055 21.792 -99.200 -91.000 TRP 218 1.040 -23.947 -23.878 5.912 -99.200 -91.000 TRP6 218 1.020 -21.727 -24.629 5.625 -99.200 -91.000 HIS 228 0.900 -20.757 -33.414 -1.098 -99.200 -91.000 TRP 231 1.040 -17.357 -25.183 -1.251 -99.200 -91.000 TRP6 231 1.020 -18.076 -23.159 -2.238 -99.200 -91.000 PHE 242 1.000 -0.949 -12.885 15.834 -99.200 -91.000 HIS 252 0.900 -27.631 -26.004 20.490 -99.200 -91.000 PHE 253 1.000 -25.617 -28.169 13.448 -99.200 -91.000 PHE 257 1.000 -20.195 -34.971 15.173 -99.200 -91.000 PHE 260 1.000 -11.789 -36.616 8.692 -99.200 -91.000 TRP 271 1.040 -9.194 -19.789 -2.167 -99.200 -91.000 TRP6 271 1.020 -10.585 -18.849 -0.507 -99.200 -91.000 HIS 286 0.900 -14.790 -29.305 17.252 -99.200 -91.000 TYR 288 0.840 -9.292 -26.403 14.630 -99.200 -91.000 HIS 298 0.900 -12.578 -12.193 0.276 -99.200 -91.000 TRP 315 1.040 -11.816 -14.572 18.846 -99.200 -91.000 TRP6 315 1.020 -12.515 -12.602 19.948 -99.200 -91.000 TYR 317 0.840 -3.899 -8.244 17.593 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sg3A1 MET 1 HA 0.03 0.16 0.44 -0.75 4.52 4.39 1sg3A1 MET 1 HB2 0.03 -0.10 0.12 -0.04 2.15 2.16 1sg3A1 MET 1 HB3 0.07 -0.02 0.13 -0.04 2.03 2.17 1sg3A1 MET 1 HG2 -0.28 0.13 -0.16 -0.04 2.63 2.28 1sg3A1 MET 1 HG3 -0.09 -0.06 -0.09 -0.04 2.56 2.28 1sg3A1 MET 1 HE3 0.14 0.01 -0.07 -0.04 2.10 2.14 1sg3A1 LYS 2 H 0.06 0.21 0.08 -0.55 8.42 8.22 1sg3A1 LYS 2 HA 0.08 0.11 0.82 -0.75 4.32 4.57 1sg3A1 LYS 2 HB2 0.01 0.01 0.07 -0.04 1.87 1.92 1sg3A1 LYS 2 HB3 0.06 -0.03 0.07 -0.04 1.79 1.85 1sg3A1 LYS 2 HG2 -0.54 0.16 -0.21 -0.04 1.46 0.83 1sg3A1 LYS 2 HG3 -0.16 -0.05 0.11 -0.04 1.46 1.32 1sg3A1 LYS 2 HD2 -0.11 -0.02 -0.05 -0.04 1.69 1.47 1sg3A1 LYS 2 HD3 -0.50 -0.03 -0.02 -0.04 1.68 1.08 1sg3A1 LYS 2 HE2 -0.04 -0.04 -0.00 -0.04 2.99 2.87 1sg3A1 LYS 2 HE3 -0.08 -0.02 0.02 -0.04 2.99 2.87 1sg3A1 PHE 3 H 0.20 0.11 0.22 -0.55 8.34 8.31 1sg3A1 PHE 3 HA 0.10 0.27 1.03 -0.75 4.62 5.27 1sg3A1 PHE 3 HB2 -0.07 -0.06 0.09 -0.04 3.15 3.07 1sg3A1 PHE 3 HB3 -0.01 0.00 0.10 -0.04 3.06 3.11 1sg3A1 PHE 3 HD2 -0.06 -0.02 -0.02 -0.04 7.28 7.14 1sg3A1 PHE 3 HE2 -0.49 0.06 -0.05 -0.04 7.38 6.86 1sg3A1 PHE 3 HZ -0.74 -0.01 -0.05 -0.04 7.32 6.49 1sg3A1 PHE 4 H 0.26 0.61 0.36 -0.55 8.34 9.01 1sg3A1 PHE 4 HA 0.07 0.13 0.88 -0.75 4.62 4.94 1sg3A1 PHE 4 HB2 -0.20 -0.01 -0.05 -0.04 3.15 2.84 1sg3A1 PHE 4 HB3 0.01 -0.04 -0.09 -0.04 3.06 2.90 1sg3A1 PHE 4 HD2 0.08 0.01 -0.21 -0.04 7.28 7.12 1sg3A1 PHE 4 HE2 0.13 0.01 -0.17 -0.04 7.38 7.32 1sg3A1 PHE 4 HZ 0.10 0.03 -0.13 -0.04 7.32 7.28 1sg3A1 SER 5 H 0.16 0.12 0.16 -0.55 8.46 8.35 1sg3A1 SER 5 HA 0.09 0.28 0.89 -0.75 4.49 4.99 1sg3A1 SER 5 HB2 0.05 -0.05 0.14 -0.04 3.95 4.05 1sg3A1 SER 5 HB3 0.05 0.15 0.07 -0.04 3.93 4.16 1sg3A1 LEU 6 H 0.04 0.26 0.20 -0.55 8.37 8.33 1sg3A1 LEU 6 HA 0.03 0.07 0.36 -0.75 4.35 4.06 1sg3A1 LEU 6 HB2 0.02 0.00 0.10 -0.04 1.64 1.72 1sg3A1 LEU 6 HB3 0.02 0.05 0.09 -0.04 1.64 1.76 1sg3A1 LEU 6 HG 0.01 0.02 0.17 -0.04 1.64 1.80 1sg3A1 LEU 6 HD13 -0.01 0.02 0.07 -0.04 0.93 0.97 1sg3A1 LEU 6 HD23 -0.00 -0.01 0.07 -0.04 0.89 0.91 1sg3A1 ALA 7 H 0.05 0.01 -0.47 -0.55 8.40 7.44 1sg3A1 ALA 7 HA 0.04 0.11 0.43 -0.75 4.34 4.17 1sg3A1 ALA 7 HB3 0.04 0.01 0.05 -0.04 1.41 1.48 1sg3A1 ASP 8 H 0.11 0.52 -0.16 -0.55 8.40 8.32 1sg3A1 ASP 8 HA 0.10 0.22 0.98 -0.75 4.63 5.18 1sg3A1 ASP 8 HB2 0.28 -0.03 0.15 -0.04 2.71 3.07 1sg3A1 ASP 8 HB3 0.26 -0.05 0.22 -0.04 2.70 3.08 1sg3A1 GLU 9 H 0.07 0.47 -0.27 -0.55 8.60 8.33 1sg3A1 GLU 9 HA 0.08 0.03 0.31 -0.75 4.29 3.96 1sg3A1 GLU 9 HB2 0.04 0.03 0.11 -0.04 2.09 2.23 1sg3A1 GLU 9 HB3 0.05 0.06 0.06 -0.04 1.99 2.11 1sg3A1 GLU 9 HG2 0.07 -0.00 -0.12 -0.04 2.34 2.25 1sg3A1 GLU 9 HG3 0.09 -0.04 0.01 -0.04 2.34 2.36 1sg3A1 ALA 10 H 0.05 0.16 -0.33 -0.55 8.40 7.74 1sg3A1 ALA 10 HA 0.00 0.08 0.33 -0.75 4.34 4.00 1sg3A1 ALA 10 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 1sg3A1 GLU 11 H 0.07 0.17 -0.20 -0.55 8.60 8.09 1sg3A1 GLU 11 HA 0.01 0.08 0.45 -0.75 4.29 4.08 1sg3A1 GLU 11 HB2 0.12 -0.02 0.10 -0.04 2.09 2.25 1sg3A1 GLU 11 HB3 0.25 0.09 0.11 -0.04 1.99 2.40 1sg3A1 GLU 11 HG2 0.18 -0.01 -0.19 -0.04 2.34 2.28 1sg3A1 GLU 11 HG3 0.10 0.00 0.04 -0.04 2.34 2.44 1sg3A1 PHE 12 H -0.04 0.46 -0.15 -0.55 8.34 8.06 1sg3A1 PHE 12 HA -1.08 0.05 0.33 -0.75 4.62 3.16 1sg3A1 PHE 12 HB2 -0.92 -0.02 -0.01 -0.04 3.15 2.16 1sg3A1 PHE 12 HB3 -0.32 0.11 0.13 -0.04 3.06 2.94 1sg3A1 PHE 12 HD2 -0.63 0.03 -0.17 -0.04 7.28 6.47 1sg3A1 PHE 12 HE2 -0.17 0.06 -0.27 -0.04 7.38 6.96 1sg3A1 PHE 12 HZ -0.06 0.00 -0.10 -0.04 7.32 7.13 1sg3A1 LYS 13 H -0.10 0.70 -0.12 -0.55 8.42 8.34 1sg3A1 LYS 13 HA -0.49 -0.01 0.39 -0.75 4.32 3.45 1sg3A1 LYS 13 HB2 -0.08 0.14 0.12 -0.04 1.87 2.01 1sg3A1 LYS 13 HB3 -0.12 0.00 0.01 -0.04 1.79 1.64 1sg3A1 LYS 13 HG2 -0.16 -0.03 0.01 -0.04 1.46 1.24 1sg3A1 LYS 13 HG3 -0.00 -0.01 -0.01 -0.04 1.46 1.40 1sg3A1 LYS 13 HD2 -0.01 0.03 -0.02 -0.04 1.69 1.65 1sg3A1 LYS 13 HD3 0.02 -0.03 -0.04 -0.04 1.68 1.59 1sg3A1 LYS 13 HE2 0.05 -0.06 -0.15 -0.04 2.99 2.79 1sg3A1 LYS 13 HE3 0.01 0.04 -0.17 -0.04 2.99 2.83 1sg3A1 SER 14 H -0.17 0.32 -0.52 -0.55 8.46 7.54 1sg3A1 SER 14 HA -0.11 -0.04 0.48 -0.75 4.49 4.07 1sg3A1 SER 14 HB2 -0.07 0.17 0.15 -0.04 3.95 4.16 1sg3A1 SER 14 HB3 -0.05 -0.05 0.04 -0.04 3.93 3.83 1sg3A1 ILE 15 H -0.24 0.49 -0.05 -0.55 8.25 7.90 1sg3A1 ILE 15 HA -0.09 0.04 0.41 -0.75 4.18 3.78 1sg3A1 ILE 15 HB -0.32 0.07 0.08 -0.04 1.89 1.68 1sg3A1 ILE 15 HG12 -0.06 0.19 0.04 -0.04 1.49 1.61 1sg3A1 ILE 15 HG13 0.14 -0.04 -0.05 -0.04 1.21 1.22 1sg3A1 ILE 15 HG23 -0.02 -0.00 -0.13 -0.04 0.93 0.73 1sg3A1 ILE 15 HD13 0.04 -0.01 -0.04 -0.04 0.88 0.83 1sg3A1 ILE 16 H -0.49 0.41 -0.29 -0.55 8.25 7.33 1sg3A1 ILE 16 HA -0.25 0.09 0.41 -0.75 4.18 3.67 1sg3A1 ILE 16 HB -0.80 0.02 0.07 -0.04 1.89 1.13 1sg3A1 ILE 16 HG12 -1.09 0.10 -0.10 -0.04 1.49 0.36 1sg3A1 ILE 16 HG13 -1.25 -0.08 -0.16 -0.04 1.21 -0.32 1sg3A1 ILE 16 HG23 -0.58 -0.01 -0.31 -0.04 0.93 -0.01 1sg3A1 ILE 16 HD13 -0.17 0.01 -0.22 -0.04 0.88 0.45 1sg3A1 ILE 17 H -0.29 0.69 0.10 -0.55 8.25 8.20 1sg3A1 ILE 17 HA -0.12 0.07 0.66 -0.75 4.18 4.03 1sg3A1 ILE 17 HB -0.14 0.08 0.25 -0.04 1.89 2.05 1sg3A1 ILE 17 HG12 -0.14 0.14 0.04 -0.04 1.49 1.49 1sg3A1 ILE 17 HG13 -0.29 -0.13 0.05 -0.04 1.21 0.80 1sg3A1 ILE 17 HG23 -0.04 0.02 -0.05 -0.04 0.93 0.81 1sg3A1 ILE 17 HD13 -0.09 -0.01 0.04 -0.04 0.88 0.78 1sg3A1 SER 18 H -0.10 0.17 0.15 -0.55 8.46 8.14 1sg3A1 SER 18 HA -0.02 0.07 0.42 -0.75 4.49 4.21 1sg3A1 SER 18 HB2 -0.02 -0.01 0.02 -0.04 3.95 3.89 1sg3A1 SER 18 HB3 -0.03 -0.03 0.12 -0.04 3.93 3.94 1sg3A1 LYS 19 H -0.07 0.59 -0.06 -0.55 8.42 8.32 1sg3A1 LYS 19 HA -0.02 0.08 0.58 -0.75 4.32 4.20 1sg3A1 LYS 19 HB2 -0.05 0.11 0.16 -0.04 1.87 2.04 1sg3A1 LYS 19 HB3 -0.03 -0.01 -0.01 -0.04 1.79 1.70 1sg3A1 LYS 19 HG2 -0.03 -0.05 -0.05 -0.04 1.46 1.29 1sg3A1 LYS 19 HG3 -0.02 -0.06 -0.02 -0.04 1.46 1.33 1sg3A1 LYS 19 HD2 -0.01 0.00 0.03 -0.04 1.69 1.67 1sg3A1 LYS 19 HD3 -0.01 0.07 0.03 -0.04 1.68 1.72 1sg3A1 LYS 19 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.87 1sg3A1 LYS 19 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.89 1sg3A1 ASN 20 H -0.07 0.13 -0.47 -0.55 8.53 7.57 1sg3A1 ASN 20 HA -0.02 0.22 0.98 -0.75 4.76 5.19 1sg3A1 ASN 20 HB2 -0.06 0.14 0.11 -0.04 2.88 3.03 1sg3A1 ASN 20 HB3 -0.01 -0.11 0.09 -0.04 2.79 2.71 1sg3A1 ASN 20 HD21 -0.02 -0.13 -0.05 -0.04 7.03 6.80 1sg3A1 ASN 20 HD22 -0.06 0.69 0.09 -0.04 7.74 8.41 1sg3A1 LYS 21 H -0.04 0.31 -0.20 -0.55 8.42 7.93 1sg3A1 LYS 21 HA -0.03 0.10 0.39 -0.75 4.32 4.03 1sg3A1 LYS 21 HB2 -0.01 0.04 0.11 -0.04 1.87 1.97 1sg3A1 LYS 21 HB3 -0.02 0.01 0.14 -0.04 1.79 1.88 1sg3A1 LYS 21 HG2 -0.01 -0.04 -0.31 -0.04 1.46 1.06 1sg3A1 LYS 21 HG3 -0.02 -0.02 -0.05 -0.04 1.46 1.33 1sg3A1 LYS 21 HD2 0.01 -0.08 0.01 -0.04 1.69 1.59 1sg3A1 LYS 21 HD3 -0.00 0.19 0.08 -0.04 1.68 1.91 1sg3A1 LYS 21 HE2 0.03 -0.10 -0.01 -0.04 2.99 2.86 1sg3A1 LYS 21 HE3 0.04 -0.06 0.06 -0.04 2.99 2.99 1sg3A1 ALA 22 H -0.05 0.25 -0.08 -0.55 8.40 7.97 1sg3A1 ALA 22 HA 0.02 0.31 0.89 -0.75 4.34 4.81 1sg3A1 ALA 22 HB3 0.02 -0.05 -0.24 -0.04 1.41 1.11 1sg3A1 VAL 23 H 0.06 0.61 0.42 -0.55 8.24 8.78 1sg3A1 VAL 23 HA 0.12 0.11 0.75 -0.75 4.13 4.37 1sg3A1 VAL 23 HB 0.00 0.11 0.02 -0.04 2.12 2.22 1sg3A1 VAL 23 HG13 0.00 -0.06 -0.20 -0.04 0.97 0.67 1sg3A1 VAL 23 HG23 -0.00 0.04 -0.11 -0.04 0.95 0.84 1sg3A1 ASP 24 H 0.11 0.19 0.07 -0.55 8.40 8.23 1sg3A1 ASP 24 HA -0.24 0.16 0.29 -0.75 4.63 4.09 1sg3A1 ASP 24 HB2 -0.15 0.02 0.04 -0.04 2.71 2.58 1sg3A1 ASP 24 HB3 -0.02 0.05 0.21 -0.04 2.70 2.90 1sg3A1 VAL 25 H -0.06 0.62 0.34 -0.55 8.24 8.59 1sg3A1 VAL 25 HA -0.05 0.07 0.32 -0.75 4.13 3.71 1sg3A1 VAL 25 HB -0.02 -0.05 0.08 -0.04 2.12 2.08 1sg3A1 VAL 25 HG13 -0.00 0.07 -0.01 -0.04 0.97 0.99 1sg3A1 VAL 25 HG23 -0.02 0.07 -0.13 -0.04 0.95 0.83 1sg3A1 ILE 26 H -0.16 0.03 -0.36 -0.55 8.25 7.21 1sg3A1 ILE 26 HA -0.09 0.24 0.98 -0.75 4.18 4.56 1sg3A1 ILE 26 HB -0.14 0.01 -0.01 -0.04 1.89 1.70 1sg3A1 ILE 26 HG12 -0.34 -0.14 -0.02 -0.04 1.49 0.95 1sg3A1 ILE 26 HG13 -0.28 0.08 -0.25 -0.04 1.21 0.73 1sg3A1 ILE 26 HG23 -0.11 0.01 -0.24 -0.04 0.93 0.55 1sg3A1 ILE 26 HD13 -0.80 0.01 -0.22 -0.04 0.88 -0.18 1sg3A1 GLY 27 H -0.10 0.31 -0.04 -0.55 8.43 8.05 1sg3A1 GLY 27 HA2 -0.06 0.18 0.48 -0.51 4.01 4.09 1sg3A1 GLY 27 HA3 -0.05 0.03 0.36 -0.51 4.01 3.84 1sg3A1 SER 28 H -0.01 0.70 0.34 -0.55 8.46 8.94 1sg3A1 SER 28 HA -0.01 0.29 0.51 -0.75 4.49 4.52 1sg3A1 SER 28 HB2 0.01 -0.01 0.05 -0.04 3.95 3.96 1sg3A1 SER 28 HB3 0.00 0.05 0.08 -0.04 3.93 4.02 1sg3A1 LYS 29 H 0.00 0.11 -0.08 -0.55 8.42 7.91 1sg3A1 LYS 29 HA 0.02 0.05 0.33 -0.75 4.32 3.97 1sg3A1 LYS 29 HB2 0.03 0.04 0.11 -0.04 1.87 2.01 1sg3A1 LYS 29 HB3 0.02 -0.05 0.14 -0.04 1.79 1.86 1sg3A1 LYS 29 HG2 -0.00 -0.08 -0.13 -0.04 1.46 1.20 1sg3A1 LYS 29 HG3 0.01 0.08 -0.28 -0.04 1.46 1.24 1sg3A1 LYS 29 HD2 0.02 -0.03 0.00 -0.04 1.69 1.64 1sg3A1 LYS 29 HD3 0.01 0.00 -0.06 -0.04 1.68 1.60 1sg3A1 LYS 29 HE2 0.04 0.05 -0.06 -0.04 2.99 2.98 1sg3A1 LYS 29 HE3 0.04 -0.02 0.02 -0.04 2.99 2.98 1sg3A1 LEU 30 H -0.01 0.15 -0.63 -0.55 8.37 7.33 1sg3A1 LEU 30 HA -0.02 0.18 0.81 -0.75 4.35 4.57 1sg3A1 LEU 30 HB2 -0.04 0.00 -0.04 -0.04 1.64 1.52 1sg3A1 LEU 30 HB3 -0.03 -0.02 0.01 -0.04 1.64 1.55 1sg3A1 LEU 30 HG -0.08 0.01 0.00 -0.04 1.64 1.53 1sg3A1 LEU 30 HD13 -0.06 0.02 -0.11 -0.04 0.93 0.74 1sg3A1 LEU 30 HD23 -0.05 -0.01 -0.23 -0.04 0.89 0.56 1sg3A1 GLY 31 H -0.01 0.31 -0.07 -0.55 8.43 8.12 1sg3A1 GLY 31 HA2 -0.00 -0.01 0.30 -0.51 4.01 3.79 1sg3A1 GLY 31 HA3 -0.01 0.20 1.00 -0.51 4.01 4.68 1sg3A1 GLY 32 H -0.03 0.45 -0.02 -0.55 8.43 8.28 1sg3A1 GLY 32 HA2 -0.05 0.25 0.34 -0.51 4.01 4.05 1sg3A1 GLY 32 HA3 -0.05 0.23 -0.03 -0.51 4.01 3.65 1sg3A1 GLN 33 H -0.04 0.55 0.35 -0.55 8.47 8.79 1sg3A1 GLN 33 HA 0.00 0.13 0.92 -0.75 4.36 4.66 1sg3A1 GLN 33 HB2 -0.02 0.03 0.06 -0.04 2.15 2.17 1sg3A1 GLN 33 HB3 0.01 -0.02 -0.06 -0.04 2.02 1.91 1sg3A1 GLN 33 HG2 0.01 -0.09 0.02 -0.04 2.40 2.30 1sg3A1 GLN 33 HG3 -0.00 0.24 -0.38 -0.04 2.39 2.20 1sg3A1 GLN 33 HE21 0.01 -0.05 -0.01 -0.04 6.97 6.88 1sg3A1 GLN 33 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.60 1sg3A1 VAL 34 H 0.03 0.17 0.14 -0.55 8.24 8.03 1sg3A1 VAL 34 HA 0.05 0.15 0.82 -0.75 4.13 4.39 1sg3A1 VAL 34 HB 0.09 -0.02 0.13 -0.04 2.12 2.28 1sg3A1 VAL 34 HG13 0.18 -0.02 -0.14 -0.04 0.97 0.94 1sg3A1 VAL 34 HG23 -0.01 -0.01 -0.18 -0.04 0.95 0.70 1sg3A1 VAL 35 H 0.10 0.73 0.45 -0.55 8.24 8.97 1sg3A1 VAL 35 HA 0.06 0.12 0.67 -0.75 4.13 4.23 1sg3A1 VAL 35 HB 0.19 -0.02 0.07 -0.04 2.12 2.32 1sg3A1 VAL 35 HG13 0.13 -0.03 -0.10 -0.04 0.97 0.93 1sg3A1 VAL 35 HG23 0.11 -0.00 -0.06 -0.04 0.95 0.96 1sg3A1 SER 36 H 0.16 0.29 0.30 -0.55 8.46 8.67 1sg3A1 SER 36 HA -0.33 0.16 0.48 -0.75 4.49 4.04 1sg3A1 SER 36 HB2 0.09 0.19 -0.18 -0.04 3.95 4.01 1sg3A1 SER 36 HB3 0.39 -0.07 -0.06 -0.04 3.93 4.14 1sg3A1 PHE 37 H -0.54 0.38 0.23 -0.55 8.34 7.86 1sg3A1 PHE 37 HA -0.93 0.08 0.54 -0.75 4.62 3.56 1sg3A1 PHE 37 HB2 -0.26 0.04 0.23 -0.04 3.15 3.12 1sg3A1 PHE 37 HB3 -0.33 0.10 0.26 -0.04 3.06 3.05 1sg3A1 PHE 37 HD2 -0.12 0.04 -0.45 -0.04 7.28 6.72 1sg3A1 PHE 37 HE2 -0.01 0.02 -0.14 -0.04 7.38 7.21 1sg3A1 PHE 37 HZ 0.00 0.04 -0.07 -0.04 7.32 7.25 1sg3A1 SER 38 H -0.94 0.48 0.37 -0.55 8.46 7.82 1sg3A1 SER 38 HA -0.49 0.14 0.73 -0.75 4.49 4.12 1sg3A1 SER 38 HB2 -0.25 0.04 0.12 -0.04 3.95 3.82 1sg3A1 SER 38 HB3 -1.18 0.03 0.16 -0.04 3.93 2.90 1sg3A1 ASP 39 H 0.10 0.25 0.23 -0.55 8.40 8.43 1sg3A1 ASP 39 HA 0.14 0.18 0.67 -0.75 4.63 4.87 1sg3A1 ASP 39 HB2 -0.01 0.15 -0.14 -0.04 2.71 2.67 1sg3A1 ASP 39 HB3 -0.04 -0.00 0.05 -0.04 2.70 2.67 1sg3A1 GLU 40 H 0.12 0.10 0.19 -0.55 8.60 8.46 1sg3A1 GLU 40 HA 0.09 0.23 0.61 -0.75 4.29 4.46 1sg3A1 GLU 40 HB2 -0.61 0.00 -0.35 -0.04 2.09 1.09 1sg3A1 GLU 40 HB3 -0.11 0.05 -0.04 -0.04 1.99 1.86 1sg3A1 GLU 40 HG2 -0.09 0.08 -0.09 -0.04 2.34 2.19 1sg3A1 GLU 40 HG3 -0.19 -0.02 0.20 -0.04 2.34 2.30 1sg3A1 TRP 41 H 0.15 -0.08 0.19 -0.55 7.97 7.68 1sg3A1 TRP 41 HA -0.18 0.07 0.27 -0.75 4.62 4.02 1sg3A1 TRP 41 HB2 -0.24 -0.09 0.20 -0.04 3.23 3.06 1sg3A1 TRP 41 HB3 -0.46 -0.03 0.06 -0.04 3.23 2.76 1sg3A1 TRP 41 HD1 -3.05 0.01 -0.19 -0.04 7.22 3.95 1sg3A1 TRP 41 HE1 -0.45 0.02 -0.05 -0.04 10.20 9.69 1sg3A1 TRP 41 HE3 -0.13 -0.07 0.05 -0.04 7.59 7.39 1sg3A1 TRP 41 HZ2 -0.11 0.01 0.00 -0.04 7.44 7.31 1sg3A1 TRP 41 HZ3 -0.06 0.00 0.02 -0.04 7.13 7.04 1sg3A1 TRP 41 HH2 -0.06 0.01 0.01 -0.04 7.19 7.10 1sg3A1 PHE 42 H 0.11 0.26 -0.05 -0.55 8.34 8.10 1sg3A1 PHE 42 HA -0.21 0.17 0.78 -0.75 4.62 4.60 1sg3A1 PHE 42 HB2 -0.05 0.01 -0.09 -0.04 3.15 2.98 1sg3A1 PHE 42 HB3 -0.07 0.01 -0.01 -0.04 3.06 2.95 1sg3A1 PHE 42 HD2 0.03 0.07 -0.26 -0.04 7.28 7.09 1sg3A1 PHE 42 HE2 0.11 -0.05 -0.06 -0.04 7.38 7.33 1sg3A1 PHE 42 HZ 0.08 -0.03 -0.04 -0.04 7.32 7.29 1sg3A1 ALA 43 H 0.05 0.32 0.01 -0.55 8.40 8.23 1sg3A1 ALA 43 HA 0.04 0.07 0.69 -0.75 4.34 4.39 1sg3A1 ALA 43 HB3 0.07 0.01 -0.03 -0.04 1.41 1.42 1sg3A1 SER 44 H 0.05 0.13 0.20 -0.55 8.46 8.29 1sg3A1 SER 44 HA -0.05 0.06 0.51 -0.75 4.49 4.25 1sg3A1 SER 44 HB2 0.05 0.04 0.17 -0.04 3.95 4.17 1sg3A1 SER 44 HB3 -0.02 -0.16 0.08 -0.04 3.93 3.78 1sg3A1 ALA 45 H -0.34 0.16 0.21 -0.55 8.40 7.89 1sg3A1 ALA 45 HA -0.46 0.12 0.41 -0.75 4.34 3.66 1sg3A1 ALA 45 HB3 -0.73 0.03 0.09 -0.04 1.41 0.76 1sg3A1 GLU 46 H -0.07 0.04 -0.27 -0.55 8.60 7.75 1sg3A1 GLU 46 HA -0.02 0.09 0.34 -0.75 4.29 3.95 1sg3A1 GLU 46 HB2 0.02 -0.02 -0.01 -0.04 2.09 2.05 1sg3A1 GLU 46 HB3 0.03 0.06 -0.03 -0.04 1.99 2.00 1sg3A1 GLU 46 HG2 0.03 0.02 0.04 -0.04 2.34 2.39 1sg3A1 GLU 46 HG3 0.03 -0.07 0.03 -0.04 2.34 2.29 1sg3A1 ASN 47 H 0.03 0.33 -0.43 -0.55 8.53 7.91 1sg3A1 ASN 47 HA 0.06 0.00 0.34 -0.75 4.76 4.41 1sg3A1 ASN 47 HB2 0.07 0.21 -0.11 -0.04 2.88 3.01 1sg3A1 ASN 47 HB3 0.04 0.03 -0.12 -0.04 2.79 2.70 1sg3A1 ASN 47 HD21 -0.02 -0.09 0.17 -0.04 7.03 7.05 1sg3A1 ASN 47 HD22 -0.01 0.53 0.22 -0.04 7.74 8.44 1sg3A1 LEU 48 H 0.03 0.28 -0.49 -0.55 8.37 7.65 1sg3A1 LEU 48 HA 0.12 0.18 0.29 -0.75 4.35 4.18 1sg3A1 LEU 48 HB2 -0.00 0.17 0.05 -0.04 1.64 1.82 1sg3A1 LEU 48 HB3 0.15 -0.08 -0.10 -0.04 1.64 1.58 1sg3A1 LEU 48 HG 0.08 0.00 -0.03 -0.04 1.64 1.66 1sg3A1 LEU 48 HD13 -0.27 -0.01 -0.05 -0.04 0.93 0.56 1sg3A1 LEU 48 HD23 0.24 0.01 -0.28 -0.04 0.89 0.81 1sg3A1 ILE 49 H 0.02 0.28 -0.31 -0.55 8.25 7.69 1sg3A1 ILE 49 HA 0.00 0.24 0.90 -0.75 4.18 4.56 1sg3A1 ILE 49 HB -0.04 -0.15 0.20 -0.04 1.89 1.86 1sg3A1 ILE 49 HG12 -0.00 0.01 0.00 -0.04 1.49 1.46 1sg3A1 ILE 49 HG13 0.00 -0.00 -0.13 -0.04 1.21 1.04 1sg3A1 ILE 49 HG23 -0.05 0.02 -0.17 -0.04 0.93 0.69 1sg3A1 ILE 49 HD13 -0.02 -0.01 -0.19 -0.04 0.88 0.62 1sg3A1 GLN 50 H 0.05 0.43 -0.19 -0.55 8.47 8.21 1sg3A1 GLN 50 HA 0.03 0.01 0.63 -0.75 4.36 4.28 1sg3A1 GLN 50 HB2 0.06 0.15 0.07 -0.04 2.15 2.40 1sg3A1 GLN 50 HB3 0.06 -0.12 0.05 -0.04 2.02 1.97 1sg3A1 GLN 50 HG2 0.05 0.13 0.03 -0.04 2.40 2.57 1sg3A1 GLN 50 HG3 0.07 -0.05 -0.01 -0.04 2.39 2.36 1sg3A1 GLN 50 HE21 0.03 -0.01 -0.01 -0.04 6.97 6.94 1sg3A1 GLN 50 HE22 0.04 -0.03 0.01 -0.04 7.69 7.68 1sg3A1 PRO 51 HA 0.04 0.07 0.44 -0.51 4.44 4.47 1sg3A1 PRO 51 HB2 0.05 0.04 -0.01 -0.04 2.28 2.32 1sg3A1 PRO 51 HB3 0.04 -0.04 0.13 -0.04 2.02 2.11 1sg3A1 PRO 51 HG2 0.05 -0.02 0.08 -0.04 2.03 2.10 1sg3A1 PRO 51 HG3 0.04 0.05 0.08 -0.04 2.03 2.16 1sg3A1 PRO 51 HD2 0.04 0.10 0.24 -0.04 3.68 4.01 1sg3A1 PRO 51 HD3 0.03 0.04 0.27 -0.04 3.65 3.95 1sg3A1 THR 52 H 0.06 0.01 -0.17 -0.55 8.28 7.63 1sg3A1 THR 52 HA 0.07 0.03 0.45 -0.75 4.39 4.18 1sg3A1 THR 52 HB 0.07 0.04 0.06 -0.04 4.32 4.44 1sg3A1 THR 52 HG23 0.05 -0.02 0.00 -0.04 1.22 1.22 1sg3A1 ALA 53 H 0.07 0.03 0.12 -0.55 8.40 8.07 1sg3A1 ALA 53 HA 0.08 0.15 0.51 -0.75 4.34 4.32 1sg3A1 ALA 53 HB3 0.08 -0.01 0.05 -0.04 1.41 1.49 1sg3A1 PRO 54 HA 0.13 0.04 0.45 -0.51 4.44 4.55 1sg3A1 PRO 54 HB2 0.28 -0.12 0.00 -0.04 2.28 2.40 1sg3A1 PRO 54 HB3 0.21 0.20 0.03 -0.04 2.02 2.42 1sg3A1 PRO 54 HG2 0.08 -0.14 -0.02 -0.04 2.03 1.91 1sg3A1 PRO 54 HG3 0.11 0.23 -0.06 -0.04 2.03 2.27 1sg3A1 PRO 54 HD2 0.08 0.01 0.14 -0.04 3.68 3.86 1sg3A1 PRO 54 HD3 0.08 0.18 0.18 -0.04 3.65 4.05 1sg3A1 ILE 55 H 0.06 0.13 0.19 -0.55 8.25 8.08 1sg3A1 ILE 55 HA -0.06 0.13 0.76 -0.75 4.18 4.26 1sg3A1 ILE 55 HB 0.09 -0.01 0.05 -0.04 1.89 1.97 1sg3A1 ILE 55 HG12 0.05 -0.03 -0.01 -0.04 1.49 1.46 1sg3A1 ILE 55 HG13 0.04 0.01 -0.08 -0.04 1.21 1.14 1sg3A1 ILE 55 HG23 -0.02 0.04 0.03 -0.04 0.93 0.94 1sg3A1 ILE 55 HD13 0.09 -0.02 -0.04 -0.04 0.88 0.87 1sg3A1 ARG 56 H -0.35 0.13 0.15 -0.55 8.46 7.84 1sg3A1 ARG 56 HA -0.67 0.25 0.97 -0.75 4.34 4.13 1sg3A1 ARG 56 HB2 -1.81 0.01 -0.07 -0.04 1.90 -0.01 1sg3A1 ARG 56 HB3 -0.53 -0.00 0.03 -0.04 1.80 1.26 1sg3A1 ARG 56 HG2 -0.33 0.04 0.05 -0.04 1.67 1.38 1sg3A1 ARG 56 HG3 -0.61 0.05 0.13 -0.04 1.67 1.20 1sg3A1 ARG 56 HD2 -0.25 -0.02 0.01 -0.04 3.22 2.91 1sg3A1 ARG 56 HD3 -0.19 -0.00 -0.01 -0.04 3.22 2.98 1sg3A1 ASP 57 H -0.34 0.18 0.09 -0.55 8.40 7.78 1sg3A1 ASP 57 HA -0.06 0.07 0.23 -0.75 4.63 4.12 1sg3A1 ASP 57 HB2 -0.10 -0.09 -0.38 -0.04 2.71 2.10 1sg3A1 ASP 57 HB3 -0.03 0.11 0.20 -0.04 2.70 2.94 1sg3A1 TRP 67 HA 0.12 -0.02 0.31 -0.75 4.62 4.28 1sg3A1 TRP 67 HB2 0.03 -0.02 -0.01 -0.04 3.23 3.19 1sg3A1 TRP 67 HB3 0.02 -0.00 -0.42 -0.04 3.23 2.79 1sg3A1 TRP 67 HD1 -0.06 0.05 -0.15 -0.04 7.22 7.02 1sg3A1 TRP 67 HE1 -0.09 -0.03 -0.27 -0.04 10.20 9.77 1sg3A1 TRP 67 HE3 0.02 0.00 0.00 -0.04 7.59 7.57 1sg3A1 TRP 67 HZ2 -0.02 -0.03 -0.12 -0.04 7.44 7.23 1sg3A1 TRP 67 HZ3 0.01 -0.05 0.01 -0.04 7.13 7.06 1sg3A1 TRP 67 HH2 0.01 -0.02 -0.04 -0.04 7.19 7.09 1sg3A1 TYR 68 H -0.21 0.22 0.16 -0.55 8.29 7.92 1sg3A1 TYR 68 HA -0.65 0.16 0.89 -0.75 4.56 4.21 1sg3A1 TYR 68 HB2 -0.17 -0.01 -0.09 -0.04 3.06 2.75 1sg3A1 TYR 68 HB3 -0.34 -0.00 -0.25 -0.04 2.98 2.34 1sg3A1 TYR 68 HD2 -0.93 0.00 -0.57 -0.04 7.15 5.61 1sg3A1 TYR 68 HE2 -0.29 0.08 -0.03 -0.04 6.85 6.58 1sg3A1 ASP 69 H -0.54 0.23 0.03 -0.55 8.40 7.58 1sg3A1 ASP 69 HA -0.62 0.09 0.68 -0.75 4.63 4.02 1sg3A1 ASP 69 HB2 -0.22 0.04 0.10 -0.04 2.71 2.59 1sg3A1 ASP 69 HB3 -0.08 0.01 0.25 -0.04 2.70 2.84 1sg3A1 GLY 70 H -0.11 0.42 0.03 -0.55 8.43 8.23 1sg3A1 GLY 70 HA2 0.16 0.19 0.26 -0.51 4.01 4.11 1sg3A1 GLY 70 HA3 0.36 0.08 0.44 -0.51 4.01 4.38 1sg3A1 TRP 71 H 0.23 0.87 0.24 -0.55 7.97 8.77 1sg3A1 TRP 71 HA -0.05 0.31 0.65 -0.75 4.62 4.77 1sg3A1 TRP 71 HB2 -0.05 -0.01 -0.05 -0.04 3.23 3.07 1sg3A1 TRP 71 HB3 -0.09 -0.04 0.15 -0.04 3.23 3.21 1sg3A1 TRP 71 HD1 -0.19 0.22 -0.03 -0.04 7.22 7.18 1sg3A1 TRP 71 HE1 -0.29 0.36 0.22 -0.04 10.20 10.45 1sg3A1 TRP 71 HE3 -0.10 0.01 -0.10 -0.04 7.59 7.35 1sg3A1 TRP 71 HZ2 -0.19 -0.09 0.08 -0.04 7.44 7.20 1sg3A1 TRP 71 HZ3 -0.11 0.01 -0.26 -0.04 7.13 6.73 1sg3A1 TRP 71 HH2 -0.08 -0.09 -0.32 -0.04 7.19 6.66 1sg3A1 GLU 72 H -0.03 0.35 0.16 -0.55 8.60 8.53 1sg3A1 GLU 72 HA -0.46 0.47 1.04 -0.75 4.29 4.59 1sg3A1 GLU 72 HB2 0.12 0.01 -0.25 -0.04 2.09 1.93 1sg3A1 GLU 72 HB3 0.12 -0.08 -0.10 -0.04 1.99 1.89 1sg3A1 GLU 72 HG2 0.14 -0.06 -0.34 -0.04 2.34 2.04 1sg3A1 GLU 72 HG3 -0.16 0.08 -0.17 -0.04 2.34 2.04 1sg3A1 THR 73 H -0.43 0.46 0.24 -0.55 8.28 8.00 1sg3A1 THR 73 HA -0.09 -0.05 0.77 -0.75 4.39 4.27 1sg3A1 THR 73 HB -0.17 -0.07 0.12 -0.04 4.32 4.15 1sg3A1 THR 73 HG23 -0.72 0.01 -0.16 -0.04 1.22 0.32 1sg3A1 ARG 74 H 0.02 -0.04 0.15 -0.55 8.46 8.05 1sg3A1 ARG 74 HA 0.35 0.08 0.37 -0.75 4.34 4.39 1sg3A1 ARG 74 HB2 -0.19 0.08 0.13 -0.04 1.90 1.88 1sg3A1 ARG 74 HB3 -0.34 -0.01 0.15 -0.04 1.80 1.55 1sg3A1 ARG 74 HG2 -0.15 0.01 0.07 -0.04 1.67 1.56 1sg3A1 ARG 74 HG3 -0.06 -0.18 0.11 -0.04 1.67 1.50 1sg3A1 ARG 74 HD2 -0.10 0.15 -0.49 -0.04 3.22 2.74 1sg3A1 ARG 74 HD3 -0.12 0.06 -0.08 -0.04 3.22 3.04 1sg3A1 ARG 75 H -0.08 0.09 0.12 -0.55 8.46 8.03 1sg3A1 ARG 75 HA -0.24 0.17 0.70 -0.75 4.34 4.22 1sg3A1 ARG 75 HB2 -0.37 -0.02 0.09 -0.04 1.90 1.56 1sg3A1 ARG 75 HB3 -1.32 0.03 -0.00 -0.04 1.80 0.46 1sg3A1 ARG 75 HG2 -0.29 0.02 0.00 -0.04 1.67 1.36 1sg3A1 ARG 75 HG3 -0.19 0.05 -0.13 -0.04 1.67 1.35 1sg3A1 ARG 75 HD2 -0.21 0.03 -0.04 -0.04 3.22 2.96 1sg3A1 ARG 75 HD3 -0.13 -0.03 -0.01 -0.04 3.22 3.01 1sg3A1 HIS 76 H -0.26 0.14 0.08 -0.55 8.41 7.82 1sg3A1 HIS 76 HA -0.03 0.06 0.29 -0.75 4.63 4.20 1sg3A1 HIS 76 HB2 -0.04 0.09 0.13 -0.04 3.26 3.40 1sg3A1 HIS 76 HB3 -0.03 0.02 0.06 -0.04 3.20 3.21 1sg3A1 HIS 76 HD2 -0.05 0.04 -0.15 -0.04 6.97 6.77 1sg3A1 HIS 76 HE1 -0.03 0.03 -0.03 -0.04 7.75 7.67 1sg3A1 ASN 77 H -0.03 0.05 -0.15 -0.55 8.53 7.87 1sg3A1 ASN 77 HA -0.02 -0.02 0.33 -0.75 4.76 4.29 1sg3A1 ASN 77 HB2 -0.06 -0.01 -0.01 -0.04 2.88 2.76 1sg3A1 ASN 77 HB3 -0.02 0.10 -0.01 -0.04 2.79 2.82 1sg3A1 ASN 77 HD21 -0.05 -0.02 -0.20 -0.04 7.03 6.73 1sg3A1 ASN 77 HD22 -0.03 0.29 -0.24 -0.04 7.74 7.72 1sg3A1 GLU 78 H -0.01 0.05 0.20 -0.55 8.60 8.29 1sg3A1 GLU 78 HA 0.00 0.17 0.64 -0.75 4.29 4.36 1sg3A1 GLU 78 HB2 -0.01 -0.05 0.14 -0.04 2.09 2.13 1sg3A1 GLU 78 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.94 1sg3A1 GLU 78 HG2 -0.00 -0.01 0.04 -0.04 2.34 2.33 1sg3A1 GLU 78 HG3 0.00 0.12 -0.03 -0.04 2.34 2.38 1sg3A1 MET 79 H -0.02 -0.05 -0.05 -0.55 8.47 7.80 1sg3A1 MET 79 HA -0.03 0.10 0.56 -0.75 4.52 4.39 1sg3A1 MET 79 HB2 -0.06 0.07 0.05 -0.04 2.15 2.16 1sg3A1 MET 79 HB3 -0.14 -0.01 0.11 -0.04 2.03 1.95 1sg3A1 MET 79 HG2 -0.01 -0.09 0.05 -0.04 2.63 2.53 1sg3A1 MET 79 HG3 0.00 0.03 0.05 -0.04 2.56 2.60 1sg3A1 MET 79 HE3 0.02 0.00 0.01 -0.04 2.10 2.09 1sg3A1 GLU 80 H -0.06 0.10 0.13 -0.55 8.60 8.22 1sg3A1 GLU 80 HA 0.08 0.10 0.32 -0.75 4.29 4.04 1sg3A1 GLU 80 HB2 0.31 0.01 -0.00 -0.04 2.09 2.37 1sg3A1 GLU 80 HB3 0.11 0.01 0.10 -0.04 1.99 2.17 1sg3A1 GLU 80 HG2 -0.04 -0.04 0.12 -0.04 2.34 2.34 1sg3A1 GLU 80 HG3 -0.23 0.01 -0.01 -0.04 2.34 2.07 1sg3A1 TYR 81 H -0.26 0.09 -0.38 -0.55 8.29 7.18 1sg3A1 TYR 81 HA -0.02 0.12 0.59 -0.75 4.56 4.50 1sg3A1 TYR 81 HB2 -0.43 0.03 -0.19 -0.04 3.06 2.42 1sg3A1 TYR 81 HB3 -0.22 0.09 -0.29 -0.04 2.98 2.52 1sg3A1 TYR 81 HD2 0.12 0.17 -0.45 -0.04 7.15 6.95 1sg3A1 TYR 81 HE2 -0.03 -0.02 -0.17 -0.04 6.85 6.59 1sg3A1 ASP 82 H 0.08 0.70 0.24 -0.55 8.40 8.88 1sg3A1 ASP 82 HA 0.03 0.07 0.83 -0.75 4.63 4.80 1sg3A1 ASP 82 HB2 -0.11 0.11 0.10 -0.04 2.71 2.77 1sg3A1 ASP 82 HB3 0.02 -0.04 0.07 -0.04 2.70 2.71 1sg3A1 TRP 83 H -0.14 0.10 0.31 -0.55 7.97 7.69 1sg3A1 TRP 83 HA 0.20 0.27 0.74 -0.75 4.62 5.08 1sg3A1 TRP 83 HB2 0.00 0.07 0.04 -0.04 3.23 3.30 1sg3A1 TRP 83 HB3 0.26 0.11 -0.25 -0.04 3.23 3.31 1sg3A1 TRP 83 HD1 -0.02 0.15 -0.25 -0.04 7.22 7.07 1sg3A1 TRP 83 HE1 -0.01 0.04 -0.04 -0.04 10.20 10.14 1sg3A1 TRP 83 HE3 0.01 0.08 -0.56 -0.04 7.59 7.07 1sg3A1 TRP 83 HZ2 0.03 0.06 -0.10 -0.04 7.44 7.39 1sg3A1 TRP 83 HZ3 0.03 -0.02 -0.39 -0.04 7.13 6.72 1sg3A1 TRP 83 HH2 0.00 0.04 -0.10 -0.04 7.19 7.10 1sg3A1 VAL 84 H 0.26 0.65 0.35 -0.55 8.24 8.95 1sg3A1 VAL 84 HA 0.13 0.07 0.80 -0.75 4.13 4.38 1sg3A1 VAL 84 HB -0.86 0.00 0.03 -0.04 2.12 1.25 1sg3A1 VAL 84 HG13 -0.42 -0.01 -0.03 -0.04 0.97 0.46 1sg3A1 VAL 84 HG23 -0.14 0.07 -0.01 -0.04 0.95 0.83 1sg3A1 ILE 85 H 0.31 0.48 0.22 -0.55 8.25 8.71 1sg3A1 ILE 85 HA 0.18 0.28 1.05 -0.75 4.18 4.94 1sg3A1 ILE 85 HB 0.34 -0.12 0.11 -0.04 1.89 2.17 1sg3A1 ILE 85 HG12 0.23 0.08 -0.21 -0.04 1.49 1.55 1sg3A1 ILE 85 HG13 0.27 -0.10 -0.34 -0.04 1.21 0.99 1sg3A1 ILE 85 HG23 0.42 0.01 -0.27 -0.04 0.93 1.05 1sg3A1 ILE 85 HD13 0.23 -0.01 -0.43 -0.04 0.88 0.63 1sg3A1 ILE 86 H 0.18 0.74 0.39 -0.55 8.25 9.01 1sg3A1 ILE 86 HA 0.06 0.21 1.31 -0.75 4.18 5.00 1sg3A1 ILE 86 HB 0.06 -0.04 0.07 -0.04 1.89 1.93 1sg3A1 ILE 86 HG12 0.01 0.02 -0.16 -0.04 1.49 1.33 1sg3A1 ILE 86 HG13 0.06 -0.17 -0.45 -0.04 1.21 0.61 1sg3A1 ILE 86 HG23 -0.03 0.06 -0.17 -0.04 0.93 0.75 1sg3A1 ILE 86 HD13 0.08 0.00 -0.14 -0.04 0.88 0.78 1sg3A1 LYS 87 H -0.04 0.64 0.38 -0.55 8.42 8.84 1sg3A1 LYS 87 HA -0.36 0.10 0.96 -0.75 4.32 4.27 1sg3A1 LYS 87 HB2 -0.29 -0.14 0.04 -0.04 1.87 1.43 1sg3A1 LYS 87 HB3 -0.14 -0.02 0.16 -0.04 1.79 1.75 1sg3A1 LYS 87 HG2 -0.23 0.34 -0.07 -0.04 1.46 1.46 1sg3A1 LYS 87 HG3 -0.82 -0.04 0.03 -0.04 1.46 0.59 1sg3A1 LYS 87 HD2 -0.12 -0.13 -0.01 -0.04 1.69 1.39 1sg3A1 LYS 87 HD3 -0.09 -0.02 -0.01 -0.04 1.68 1.52 1sg3A1 LYS 87 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 1sg3A1 LYS 87 HE3 0.02 -0.09 -0.01 -0.04 2.99 2.87 1sg3A1 MET 88 H -0.13 0.52 0.33 -0.55 8.47 8.64 1sg3A1 MET 88 HA -0.06 0.02 0.54 -0.75 4.52 4.26 1sg3A1 MET 88 HB2 -0.04 0.16 0.08 -0.04 2.15 2.31 1sg3A1 MET 88 HB3 -0.03 -0.12 0.06 -0.04 2.03 1.90 1sg3A1 MET 88 HG2 -0.01 -0.12 -0.20 -0.04 2.63 2.25 1sg3A1 MET 88 HG3 0.00 -0.01 -0.06 -0.04 2.56 2.45 1sg3A1 MET 88 HE3 0.03 -0.05 -0.27 -0.04 2.10 1.77 1sg3A1 GLY 89 H -0.05 0.26 0.11 -0.55 8.43 8.20 1sg3A1 GLY 89 HA2 -0.04 0.20 0.27 -0.51 4.01 3.93 1sg3A1 GLY 89 HA3 -0.04 -0.01 -0.02 -0.51 4.01 3.43 1sg3A1 VAL 90 H -0.04 -0.03 -0.08 -0.55 8.24 7.55 1sg3A1 VAL 90 HA -0.03 0.10 0.52 -0.75 4.13 3.96 1sg3A1 VAL 90 HB -0.03 -0.03 -0.01 -0.04 2.12 2.01 1sg3A1 VAL 90 HG13 -0.02 -0.05 0.07 -0.04 0.97 0.94 1sg3A1 VAL 90 HG23 -0.07 -0.01 -0.01 -0.04 0.95 0.82 1sg3A1 ALA 91 H -0.01 0.14 0.17 -0.55 8.40 8.16 1sg3A1 ALA 91 HA -0.01 0.07 0.45 -0.75 4.34 4.09 1sg3A1 ALA 91 HB3 0.02 0.03 0.11 -0.04 1.41 1.53 1sg3A1 ALA 92 H 0.01 0.25 0.05 -0.55 8.40 8.16 1sg3A1 ALA 92 HA 0.04 0.27 0.47 -0.75 4.34 4.37 1sg3A1 ALA 92 HB3 0.12 0.01 -0.04 -0.04 1.41 1.46 1sg3A1 ALA 93 H 0.03 0.36 0.37 -0.55 8.40 8.61 1sg3A1 ALA 93 HA -0.04 0.18 0.61 -0.75 4.34 4.34 1sg3A1 ALA 93 HB3 0.04 0.00 -0.26 -0.04 1.41 1.15 1sg3A1 HIS 94 H 0.12 0.58 0.32 -0.55 8.41 8.89 1sg3A1 HIS 94 HA 0.12 0.24 0.83 -0.75 4.63 5.06 1sg3A1 HIS 94 HB2 0.04 -0.07 0.17 -0.04 3.26 3.36 1sg3A1 HIS 94 HB3 0.06 0.06 0.06 -0.04 3.20 3.34 1sg3A1 HIS 94 HD2 0.00 0.08 -0.05 -0.04 6.97 6.96 1sg3A1 HIS 94 HE1 -0.08 0.02 -0.32 -0.04 7.75 7.32 1sg3A1 ILE 95 H 0.28 0.16 0.23 -0.55 8.25 8.38 1sg3A1 ILE 95 HA 0.15 0.21 1.02 -0.75 4.18 4.80 1sg3A1 ILE 95 HB 0.20 -0.02 0.06 -0.04 1.89 2.09 1sg3A1 ILE 95 HG12 0.28 0.00 -0.15 -0.04 1.49 1.59 1sg3A1 ILE 95 HG13 0.14 -0.03 -0.13 -0.04 1.21 1.15 1sg3A1 ILE 95 HG23 0.15 0.03 -0.10 -0.04 0.93 0.97 1sg3A1 ILE 95 HD13 0.11 0.02 -0.30 -0.04 0.88 0.66 1sg3A1 ILE 96 H 0.12 0.33 0.27 -0.55 8.25 8.42 1sg3A1 ILE 96 HA 0.10 0.24 0.84 -0.75 4.18 4.61 1sg3A1 ILE 96 HB 0.02 -0.04 -0.15 -0.04 1.89 1.68 1sg3A1 ILE 96 HG12 0.07 -0.07 -0.08 -0.04 1.49 1.37 1sg3A1 ILE 96 HG13 -0.02 0.08 -0.11 -0.04 1.21 1.13 1sg3A1 ILE 96 HG23 0.03 0.01 -0.05 -0.04 0.93 0.88 1sg3A1 ILE 96 HD13 0.08 -0.06 -0.12 -0.04 0.88 0.73 1sg3A1 GLY 97 H 0.15 0.29 0.24 -0.55 8.43 8.56 1sg3A1 GLY 97 HA2 0.25 0.06 0.39 -0.51 4.01 4.20 1sg3A1 GLY 97 HA3 0.17 0.18 0.60 -0.51 4.01 4.45 1sg3A1 GLY 98 H -0.29 0.68 0.40 -0.55 8.43 8.67 1sg3A1 GLY 98 HA2 -0.08 -0.18 0.39 -0.51 4.01 3.64 1sg3A1 GLY 98 HA3 -0.16 0.20 0.61 -0.51 4.01 4.14 1sg3A1 GLU 99 H -0.09 0.65 0.42 -0.55 8.60 9.03 1sg3A1 GLU 99 HA -0.17 0.48 1.10 -0.75 4.29 4.95 1sg3A1 GLU 99 HB2 0.08 -0.01 -0.11 -0.04 2.09 2.01 1sg3A1 GLU 99 HB3 0.07 -0.08 0.03 -0.04 1.99 1.97 1sg3A1 GLU 99 HG2 0.11 -0.02 -0.39 -0.04 2.34 2.00 1sg3A1 GLU 99 HG3 0.04 -0.02 -0.18 -0.04 2.34 2.14 1sg3A1 ILE 100 H 0.33 0.37 0.25 -0.55 8.25 8.66 1sg3A1 ILE 100 HA 0.31 0.28 0.97 -0.75 4.18 4.98 1sg3A1 ILE 100 HB 0.67 -0.01 0.15 -0.04 1.89 2.67 1sg3A1 ILE 100 HG12 0.59 0.01 -0.32 -0.04 1.49 1.73 1sg3A1 ILE 100 HG13 0.32 0.02 -0.12 -0.04 1.21 1.39 1sg3A1 ILE 100 HG23 0.27 -0.00 -0.16 -0.04 0.93 1.00 1sg3A1 ILE 100 HD13 -0.14 0.01 0.02 -0.04 0.88 0.73 1sg3A1 ASP 101 H 0.15 0.72 0.31 -0.55 8.40 9.03 1sg3A1 ASP 101 HA -0.04 0.32 1.14 -0.75 4.63 5.30 1sg3A1 ASP 101 HB2 0.05 0.02 0.02 -0.04 2.71 2.76 1sg3A1 ASP 101 HB3 0.07 -0.03 0.18 -0.04 2.70 2.88 1sg3A1 THR 102 H -0.07 0.64 0.29 -0.55 8.28 8.59 1sg3A1 THR 102 HA 0.13 0.03 0.99 -0.75 4.39 4.79 1sg3A1 THR 102 HB 0.12 0.01 0.31 -0.04 4.32 4.72 1sg3A1 THR 102 HG23 0.12 0.05 0.00 -0.04 1.22 1.36 1sg3A1 ALA 103 H -0.02 0.04 -0.26 -0.55 8.40 7.62 1sg3A1 ALA 103 HA -0.34 -0.03 0.24 -0.75 4.34 3.46 1sg3A1 ALA 103 HB3 -0.43 0.05 -0.03 -0.04 1.41 0.95 1sg3A1 PHE 104 H -0.63 0.13 0.11 -0.55 8.34 7.39 1sg3A1 PHE 104 HA -0.10 -0.01 0.31 -0.75 4.62 4.07 1sg3A1 PHE 104 HB2 -0.46 0.18 -0.10 -0.04 3.15 2.73 1sg3A1 PHE 104 HB3 -0.38 -0.03 0.14 -0.04 3.06 2.74 1sg3A1 PHE 104 HD2 -0.15 0.06 -0.20 -0.04 7.28 6.95 1sg3A1 PHE 104 HE2 -0.06 0.14 -0.27 -0.04 7.38 7.16 1sg3A1 PHE 104 HZ -0.04 0.06 -0.05 -0.04 7.32 7.25 1sg3A1 PHE 105 H 0.13 0.43 -0.63 -0.55 8.34 7.72 1sg3A1 PHE 105 HA 0.19 0.16 0.72 -0.75 4.62 4.93 1sg3A1 PHE 105 HB2 0.06 0.25 0.15 -0.04 3.15 3.57 1sg3A1 PHE 105 HB3 0.10 -0.13 -0.07 -0.04 3.06 2.92 1sg3A1 PHE 105 HD2 0.03 0.00 -0.30 -0.04 7.28 6.98 1sg3A1 PHE 105 HE2 -0.03 0.04 -0.39 -0.04 7.38 6.96 1sg3A1 PHE 105 HZ 0.08 -0.03 -0.52 -0.04 7.32 6.80 1sg3A1 ASN 106 H 0.13 0.32 -0.22 -0.55 8.53 8.21 1sg3A1 ASN 106 HA 0.04 0.07 0.82 -0.75 4.76 4.94 1sg3A1 ASN 106 HB2 0.03 -0.03 -0.05 -0.04 2.88 2.79 1sg3A1 ASN 106 HB3 0.06 0.04 0.15 -0.04 2.79 2.99 1sg3A1 ASN 106 HD21 0.02 0.02 -0.09 -0.04 7.03 6.94 1sg3A1 ASN 106 HD22 0.05 -0.00 -0.14 -0.04 7.74 7.61 1sg3A1 GLY 107 H 0.42 0.24 -0.00 -0.55 8.43 8.54 1sg3A1 GLY 107 HA2 0.18 0.07 0.37 -0.51 4.01 4.12 1sg3A1 GLY 107 HA3 0.09 0.24 0.86 -0.51 4.01 4.69 1sg3A1 ASN 108 H 0.13 0.12 -0.36 -0.55 8.53 7.87 1sg3A1 ASN 108 HA -0.09 0.24 0.66 -0.75 4.76 4.82 1sg3A1 ASN 108 HB2 -0.10 0.00 0.11 -0.04 2.88 2.85 1sg3A1 ASN 108 HB3 -0.06 0.02 -0.01 -0.04 2.79 2.69 1sg3A1 ASN 108 HD21 0.23 0.04 -0.13 -0.04 7.03 7.14 1sg3A1 ASN 108 HD22 -0.02 -0.01 -0.09 -0.04 7.74 7.57 1sg3A1 HIS 109 H 0.18 -0.05 -0.67 -0.55 8.41 7.32 1sg3A1 HIS 109 HA -0.19 0.12 0.66 -0.75 4.63 4.47 1sg3A1 HIS 109 HB2 -0.02 0.07 0.12 -0.04 3.26 3.38 1sg3A1 HIS 109 HB3 0.07 0.13 0.18 -0.04 3.20 3.54 1sg3A1 HIS 109 HD2 -0.02 0.19 -0.54 -0.04 6.97 6.56 1sg3A1 HIS 109 HE1 -0.02 -0.01 0.00 -0.04 7.75 7.67 1sg3A1 ALA 110 H -0.10 0.35 0.11 -0.55 8.40 8.22 1sg3A1 ALA 110 HA -0.19 0.16 0.28 -0.75 4.34 3.84 1sg3A1 ALA 110 HB3 -0.11 -0.01 -0.12 -0.04 1.41 1.13 1sg3A1 PRO 111 HA -0.36 0.08 0.53 -0.51 4.44 4.18 1sg3A1 PRO 111 HB2 -0.20 -0.03 0.10 -0.04 2.28 2.11 1sg3A1 PRO 111 HB3 -0.23 -0.02 0.18 -0.04 2.02 1.91 1sg3A1 PRO 111 HG2 0.04 0.60 0.50 -0.04 2.03 3.13 1sg3A1 PRO 111 HG3 -0.05 -0.06 0.28 -0.04 2.03 2.16 1sg3A1 PRO 111 HD2 -0.13 0.02 0.18 -0.04 3.68 3.71 1sg3A1 PRO 111 HD3 -0.23 0.26 0.30 -0.04 3.65 3.94 1sg3A1 PHE 112 H 0.04 0.32 0.11 -0.55 8.34 8.27 1sg3A1 PHE 112 HA -0.17 0.29 1.01 -0.75 4.62 4.99 1sg3A1 PHE 112 HB2 0.01 -0.01 0.06 -0.04 3.15 3.16 1sg3A1 PHE 112 HB3 -0.11 -0.04 0.00 -0.04 3.06 2.86 1sg3A1 PHE 112 HD2 -0.08 0.03 -0.37 -0.04 7.28 6.82 1sg3A1 PHE 112 HE2 -0.05 -0.04 -0.06 -0.04 7.38 7.20 1sg3A1 PHE 112 HZ -0.04 -0.03 -0.03 -0.04 7.32 7.17 1sg3A1 VAL 113 H -0.25 0.59 0.36 -0.55 8.24 8.39 1sg3A1 VAL 113 HA -0.03 0.27 0.93 -0.75 4.13 4.54 1sg3A1 VAL 113 HB -0.74 -0.00 -0.06 -0.04 2.12 1.27 1sg3A1 VAL 113 HG13 -0.22 0.01 -0.13 -0.04 0.97 0.59 1sg3A1 VAL 113 HG23 -0.14 -0.01 -0.31 -0.04 0.95 0.44 1sg3A1 SER 114 H -0.08 0.40 0.33 -0.55 8.46 8.56 1sg3A1 SER 114 HA 0.01 0.31 0.60 -0.75 4.49 4.66 1sg3A1 SER 114 HB2 0.03 0.09 0.10 -0.04 3.95 4.13 1sg3A1 SER 114 HB3 0.16 -0.10 -0.11 -0.04 3.93 3.85 1sg3A1 ILE 115 H 0.02 0.54 0.29 -0.55 8.25 8.56 1sg3A1 ILE 115 HA -0.06 0.38 1.22 -0.75 4.18 4.97 1sg3A1 ILE 115 HB 0.12 -0.08 -0.00 -0.04 1.89 1.88 1sg3A1 ILE 115 HG12 -0.00 0.03 -0.22 -0.04 1.49 1.26 1sg3A1 ILE 115 HG13 0.04 -0.07 -0.44 -0.04 1.21 0.70 1sg3A1 ILE 115 HG23 0.19 0.02 -0.13 -0.04 0.93 0.97 1sg3A1 ILE 115 HD13 0.44 0.01 -0.20 -0.04 0.88 1.08 1sg3A1 GLU 116 H -0.11 0.57 0.39 -0.55 8.60 8.91 1sg3A1 GLU 116 HA -0.01 0.16 1.07 -0.75 4.29 4.76 1sg3A1 GLU 116 HB2 -0.46 -0.03 -0.01 -0.04 2.09 1.55 1sg3A1 GLU 116 HB3 0.08 -0.02 -0.07 -0.04 1.99 1.93 1sg3A1 GLU 116 HG2 -0.06 -0.01 -0.31 -0.04 2.34 1.92 1sg3A1 GLU 116 HG3 -0.18 -0.03 -0.46 -0.04 2.34 1.62 1sg3A1 ALA 117 H 0.10 0.63 0.44 -0.55 8.40 9.02 1sg3A1 ALA 117 HA 0.43 0.26 0.97 -0.75 4.34 5.25 1sg3A1 ALA 117 HB3 -0.81 0.00 -0.01 -0.04 1.41 0.55 1sg3A1 LEU 118 H 0.07 0.50 0.36 -0.55 8.37 8.76 1sg3A1 LEU 118 HA 0.14 0.19 0.48 -0.75 4.35 4.41 1sg3A1 LEU 118 HB2 -0.45 0.16 -0.32 -0.04 1.64 0.99 1sg3A1 LEU 118 HB3 -1.21 -0.08 -0.62 -0.04 1.64 -0.31 1sg3A1 LEU 118 HG -0.50 0.05 -0.30 -0.04 1.64 0.85 1sg3A1 LEU 118 HD13 -1.81 -0.04 -0.24 -0.04 0.93 -1.20 1sg3A1 LEU 118 HD23 -0.68 -0.02 -0.33 -0.04 0.89 -0.18 1sg3A1 TYR 119 H 0.14 0.27 0.16 -0.55 8.29 8.31 1sg3A1 TYR 119 HA 0.04 0.02 1.04 -0.75 4.56 4.91 1sg3A1 TYR 119 HB2 -0.03 0.25 0.01 -0.04 3.06 3.24 1sg3A1 TYR 119 HB3 -0.04 -0.02 0.14 -0.04 2.98 3.01 1sg3A1 TYR 119 HD2 -0.06 -0.10 -0.42 -0.04 7.15 6.53 1sg3A1 TYR 119 HE2 -0.05 -0.01 -0.13 -0.04 6.85 6.63 1sg3A1 ASP 120 H -0.43 0.26 0.06 -0.55 8.40 7.76 1sg3A1 ASP 120 HA -0.13 0.13 1.00 -0.75 4.63 4.88 1sg3A1 ASP 120 HB2 -0.37 -0.06 -0.10 -0.04 2.71 2.15 1sg3A1 ASP 120 HB3 -0.29 0.05 0.08 -0.04 2.70 2.50 1sg3A1 GLU 121 H 0.02 0.15 0.06 -0.55 8.60 8.28 1sg3A1 GLU 121 HA 0.13 0.07 0.31 -0.75 4.29 4.05 1sg3A1 GLU 121 HB2 0.04 -0.04 0.17 -0.04 2.09 2.23 1sg3A1 GLU 121 HB3 0.02 -0.01 0.06 -0.04 1.99 2.02 1sg3A1 GLU 121 HG2 0.16 0.01 0.05 -0.04 2.34 2.53 1sg3A1 GLU 121 HG3 0.05 -0.02 0.03 -0.04 2.34 2.37 1sg3A1 GLY 122 H -0.04 0.02 -0.05 -0.55 8.43 7.83 1sg3A1 GLY 122 HA2 -0.03 0.32 1.00 -0.51 4.01 4.79 1sg3A1 GLY 122 HA3 -0.01 -0.01 0.26 -0.51 4.01 3.74 1sg3A1 GLU 123 H -0.01 0.21 0.09 -0.55 8.60 8.35 1sg3A1 GLU 123 HA 0.01 0.12 0.46 -0.75 4.29 4.12 1sg3A1 GLU 123 HB2 0.01 0.08 0.14 -0.04 2.09 2.27 1sg3A1 GLU 123 HB3 0.01 -0.01 0.17 -0.04 1.99 2.11 1sg3A1 GLU 123 HG2 0.01 0.03 0.05 -0.04 2.34 2.40 1sg3A1 GLU 123 HG3 0.01 -0.04 0.09 -0.04 2.34 2.36 1sg3A1 GLU 124 H -0.02 0.88 -0.22 -0.55 8.60 8.68 1sg3A1 GLU 124 HA -0.01 0.03 0.28 -0.75 4.29 3.84 1sg3A1 GLU 124 HB2 -0.02 -0.03 0.05 -0.04 2.09 2.06 1sg3A1 GLU 124 HB3 -0.03 -0.00 0.05 -0.04 1.99 1.96 1sg3A1 GLU 124 HG2 -0.03 0.06 -0.37 -0.04 2.34 1.96 1sg3A1 GLU 124 HG3 -0.03 -0.04 -0.16 -0.04 2.34 2.07 1sg3A1 GLY 125 H -0.01 0.22 -0.30 -0.55 8.43 7.80 1sg3A1 GLY 125 HA2 0.01 0.09 0.23 -0.51 4.01 3.83 1sg3A1 GLY 125 HA3 -0.00 0.05 0.40 -0.51 4.01 3.95 1sg3A1 ASN 126 H 0.02 0.16 0.09 -0.55 8.53 8.25 1sg3A1 ASN 126 HA 0.07 0.13 0.74 -0.75 4.76 4.95 1sg3A1 ASN 126 HB2 0.04 -0.04 0.12 -0.04 2.88 2.96 1sg3A1 ASN 126 HB3 0.06 0.09 -0.00 -0.04 2.79 2.90 1sg3A1 ASN 126 HD21 0.02 0.03 -0.00 -0.04 7.03 7.04 1sg3A1 ASN 126 HD22 0.02 -0.04 0.05 -0.04 7.74 7.74 1sg3A1 ILE 127 H 0.09 0.16 0.08 -0.55 8.25 8.02 1sg3A1 ILE 127 HA -0.05 0.01 0.31 -0.75 4.18 3.70 1sg3A1 ILE 127 HB 0.13 -0.01 -0.05 -0.04 1.89 1.92 1sg3A1 ILE 127 HG12 -0.21 0.06 0.02 -0.04 1.49 1.32 1sg3A1 ILE 127 HG13 -0.94 0.01 -0.08 -0.04 1.21 0.16 1sg3A1 ILE 127 HG23 -0.16 -0.00 -0.22 -0.04 0.93 0.51 1sg3A1 ILE 127 HD13 -0.30 -0.00 -0.12 -0.04 0.88 0.42 1sg3A1 VAL 128 H 0.00 0.10 0.14 -0.55 8.24 7.93 1sg3A1 VAL 128 HA 0.07 0.21 0.75 -0.75 4.13 4.42 1sg3A1 VAL 128 HB 0.02 -0.04 0.08 -0.04 2.12 2.14 1sg3A1 VAL 128 HG13 0.01 -0.20 -0.03 -0.04 0.97 0.70 1sg3A1 VAL 128 HG23 0.03 0.07 -0.05 -0.04 0.95 0.96 1sg3A1 GLU 129 H -0.23 0.21 0.06 -0.55 8.60 8.09 1sg3A1 GLU 129 HA -0.17 0.11 0.23 -0.75 4.29 3.70 1sg3A1 GLU 129 HB2 -1.74 0.03 -0.05 -0.04 2.09 0.29 1sg3A1 GLU 129 HB3 -1.93 -0.03 0.02 -0.04 1.99 0.01 1sg3A1 GLU 129 HG2 -1.11 -0.00 -0.12 -0.04 2.34 1.07 1sg3A1 GLU 129 HG3 -0.43 -0.01 -0.32 -0.04 2.34 1.54 1sg3A1 ASP 130 H -0.04 -0.08 -0.60 -0.55 8.40 7.13 1sg3A1 ASP 130 HA -0.00 0.17 0.42 -0.75 4.63 4.47 1sg3A1 ASP 130 HB2 -0.02 -0.01 -0.02 -0.04 2.71 2.62 1sg3A1 ASP 130 HB3 0.00 -0.06 -0.05 -0.04 2.70 2.55 1sg3A1 ASP 131 H 0.11 0.40 -0.30 -0.55 8.40 8.06 1sg3A1 ASP 131 HA -0.03 -0.03 0.31 -0.75 4.63 4.13 1sg3A1 ASP 131 HB2 -0.11 0.03 0.13 -0.04 2.71 2.72 1sg3A1 ASP 131 HB3 -0.42 0.01 -0.05 -0.04 2.70 2.21 1sg3A1 SER 132 H -0.04 0.08 0.17 -0.55 8.46 8.12 1sg3A1 SER 132 HA 0.04 0.24 0.57 -0.75 4.49 4.59 1sg3A1 SER 132 HB2 0.01 0.04 0.14 -0.04 3.95 4.10 1sg3A1 SER 132 HB3 0.00 -0.00 0.13 -0.04 3.93 4.01 1sg3A1 ARG 133 H -0.15 -0.05 -0.21 -0.55 8.46 7.50 1sg3A1 ARG 133 HA -0.03 0.18 0.56 -0.75 4.34 4.30 1sg3A1 ARG 133 HB2 -0.30 -0.04 -0.04 -0.04 1.90 1.48 1sg3A1 ARG 133 HB3 -0.09 0.02 0.13 -0.04 1.80 1.82 1sg3A1 ARG 133 HG2 -0.07 0.01 -0.04 -0.04 1.67 1.53 1sg3A1 ARG 133 HG3 -0.15 -0.09 0.03 -0.04 1.67 1.42 1sg3A1 ARG 133 HD2 -0.05 0.05 0.07 -0.04 3.22 3.25 1sg3A1 ARG 133 HD3 -0.06 -0.02 0.03 -0.04 3.22 3.14 1sg3A1 TRP 134 H -0.06 0.12 -0.43 -0.55 7.97 7.05 1sg3A1 TRP 134 HA -0.02 0.10 0.27 -0.75 4.62 4.22 1sg3A1 TRP 134 HB2 -0.04 0.11 -0.05 -0.04 3.23 3.21 1sg3A1 TRP 134 HB3 -0.05 -0.06 -0.16 -0.04 3.23 2.92 1sg3A1 TRP 134 HD1 -0.10 0.29 -0.16 -0.04 7.22 7.20 1sg3A1 TRP 134 HE1 -0.15 0.06 -0.16 -0.04 10.20 9.91 1sg3A1 TRP 134 HE3 -0.06 0.08 -0.34 -0.04 7.59 7.23 1sg3A1 TRP 134 HZ2 -0.01 -0.05 -0.32 -0.04 7.44 7.02 1sg3A1 TRP 134 HZ3 -0.01 0.15 -0.40 -0.04 7.13 6.83 1sg3A1 TRP 134 HH2 0.09 -0.00 -0.54 -0.04 7.19 6.70 1sg3A1 VAL 135 H 0.33 0.38 0.39 -0.55 8.24 8.80 1sg3A1 VAL 135 HA 0.13 0.14 0.91 -0.75 4.13 4.55 1sg3A1 VAL 135 HB 0.09 -0.07 0.05 -0.04 2.12 2.16 1sg3A1 VAL 135 HG13 0.13 0.02 -0.08 -0.04 0.97 1.00 1sg3A1 VAL 135 HG23 0.16 0.08 -0.11 -0.04 0.95 1.05 1sg3A1 GLU 136 H 0.07 0.16 0.12 -0.55 8.60 8.39 1sg3A1 GLU 136 HA 0.02 0.07 0.56 -0.75 4.29 4.18 1sg3A1 GLU 136 HB2 0.02 -0.00 0.07 -0.04 2.09 2.14 1sg3A1 GLU 136 HB3 0.04 0.01 0.13 -0.04 1.99 2.12 1sg3A1 GLU 136 HG2 0.03 -0.02 -0.28 -0.04 2.34 2.03 1sg3A1 GLU 136 HG3 0.02 0.06 -0.19 -0.04 2.34 2.19 1sg3A1 ILE 137 H 0.01 0.56 0.47 -0.55 8.25 8.74 1sg3A1 ILE 137 HA 0.06 0.15 0.75 -0.75 4.18 4.39 1sg3A1 ILE 137 HB 0.02 -0.02 -0.17 -0.04 1.89 1.68 1sg3A1 ILE 137 HG12 -0.22 0.05 -0.11 -0.04 1.49 1.16 1sg3A1 ILE 137 HG13 -0.28 -0.02 -0.14 -0.04 1.21 0.73 1sg3A1 ILE 137 HG23 0.11 -0.00 -0.24 -0.04 0.93 0.76 1sg3A1 ILE 137 HD13 -0.04 0.03 -0.13 -0.04 0.88 0.70 1sg3A1 VAL 138 H 0.05 0.40 0.18 -0.55 8.24 8.32 1sg3A1 VAL 138 HA 0.07 0.17 0.83 -0.75 4.13 4.45 1sg3A1 VAL 138 HB 0.07 -0.18 0.10 -0.04 2.12 2.07 1sg3A1 VAL 138 HG13 -0.07 0.08 -0.14 -0.04 0.97 0.80 1sg3A1 VAL 138 HG23 0.20 0.01 -0.33 -0.04 0.95 0.78 1sg3A1 GLU 139 H 0.06 0.15 0.04 -0.55 8.60 8.31 1sg3A1 GLU 139 HA 0.03 -0.03 0.43 -0.75 4.29 3.96 1sg3A1 GLU 139 HB2 0.03 0.03 0.07 -0.04 2.09 2.19 1sg3A1 GLU 139 HB3 0.04 -0.02 0.09 -0.04 1.99 2.06 1sg3A1 GLU 139 HG2 0.10 0.09 -0.06 -0.04 2.34 2.42 1sg3A1 GLU 139 HG3 0.06 0.01 0.02 -0.04 2.34 2.39 1sg3A1 LYS 140 H -0.00 0.00 0.16 -0.55 8.42 8.03 1sg3A1 LYS 140 HA 0.02 0.26 0.37 -0.75 4.32 4.22 1sg3A1 LYS 140 HB2 -0.17 -0.04 0.05 -0.04 1.87 1.67 1sg3A1 LYS 140 HB3 -0.15 -0.05 0.11 -0.04 1.79 1.66 1sg3A1 LYS 140 HG2 -0.26 0.01 -0.28 -0.04 1.46 0.89 1sg3A1 LYS 140 HG3 -0.22 -0.03 -0.11 -0.04 1.46 1.07 1sg3A1 LYS 140 HD2 -1.01 -0.01 -0.07 -0.04 1.69 0.55 1sg3A1 LYS 140 HD3 -0.47 -0.02 -0.05 -0.04 1.68 1.10 1sg3A1 LYS 140 HE2 -1.06 0.00 -0.10 -0.04 2.99 1.79 1sg3A1 LYS 140 HE3 -0.76 0.00 -0.08 -0.04 2.99 2.11 1sg3A1 PHE 141 H -0.15 0.49 0.43 -0.55 8.34 8.55 1sg3A1 PHE 141 HA 0.12 0.09 0.70 -0.75 4.62 4.78 1sg3A1 PHE 141 HB2 0.23 -0.06 0.14 -0.04 3.15 3.41 1sg3A1 PHE 141 HB3 0.14 0.15 -0.14 -0.04 3.06 3.16 1sg3A1 PHE 141 HD2 -0.06 0.22 -0.17 -0.04 7.28 7.22 1sg3A1 PHE 141 HE2 -0.44 -0.04 -0.19 -0.04 7.38 6.67 1sg3A1 PHE 141 HZ -0.11 -0.06 -0.15 -0.04 7.32 6.96 1sg3A1 GLU 142 H 0.29 0.11 0.18 -0.55 8.60 8.63 1sg3A1 GLU 142 HA -0.34 0.26 0.92 -0.75 4.29 4.38 1sg3A1 GLU 142 HB2 0.22 -0.07 0.11 -0.04 2.09 2.31 1sg3A1 GLU 142 HB3 -0.04 -0.06 0.09 -0.04 1.99 1.94 1sg3A1 GLU 142 HG2 -0.27 0.18 -0.01 -0.04 2.34 2.20 1sg3A1 GLU 142 HG3 -1.03 0.13 0.17 -0.04 2.34 1.57 1sg3A1 CYS 143 H -0.31 0.69 0.34 -0.55 8.50 8.67 1sg3A1 CYS 143 HA -0.42 0.09 0.91 -0.75 4.58 4.41 1sg3A1 CYS 143 HB2 0.04 0.42 0.04 -0.04 2.97 3.42 1sg3A1 CYS 143 HB3 0.36 -0.05 0.02 -0.04 2.97 3.27 1sg3A1 GLY 144 H 0.50 0.08 0.11 -0.55 8.43 8.58 1sg3A1 GLY 144 HA2 0.03 0.22 0.85 -0.51 4.01 4.60 1sg3A1 GLY 144 HA3 0.08 -0.00 0.27 -0.51 4.01 3.84 1sg3A1 PRO 145 HA -0.83 0.17 0.66 -0.51 4.44 3.92 1sg3A1 PRO 145 HB2 -0.14 -0.03 0.05 -0.04 2.28 2.13 1sg3A1 PRO 145 HB3 -0.32 -0.06 0.15 -0.04 2.02 1.75 1sg3A1 PRO 145 HG2 -0.11 0.03 0.04 -0.04 2.03 1.95 1sg3A1 PRO 145 HG3 -0.05 0.05 0.05 -0.04 2.03 2.03 1sg3A1 PRO 145 HD2 -0.08 0.08 0.21 -0.04 3.68 3.84 1sg3A1 PRO 145 HD3 -0.12 0.18 0.15 -0.04 3.65 3.82 1sg3A1 SER 146 H -0.09 0.48 0.06 -0.55 8.46 8.36 1sg3A1 SER 146 HA -0.11 0.05 -0.13 -0.75 4.49 3.55 1sg3A1 SER 146 HB2 -0.06 -0.03 -0.20 -0.04 3.95 3.62 1sg3A1 SER 146 HB3 -0.10 0.12 -0.12 -0.04 3.93 3.79 1sg3A1 GLN 147 H -0.16 0.13 -0.22 -0.55 8.47 7.68 1sg3A1 GLN 147 HA -0.14 0.12 0.72 -0.75 4.36 4.30 1sg3A1 GLN 147 HB2 -0.11 -0.07 0.11 -0.04 2.15 2.03 1sg3A1 GLN 147 HB3 -0.10 0.17 -0.19 -0.04 2.02 1.87 1sg3A1 GLN 147 HG2 -0.14 0.06 -0.54 -0.04 2.40 1.73 1sg3A1 GLN 147 HG3 -0.38 -0.03 -0.30 -0.04 2.39 1.64 1sg3A1 GLN 147 HE21 -0.00 -0.06 -0.03 -0.04 6.97 6.84 1sg3A1 GLN 147 HE22 -0.06 0.43 -0.12 -0.04 7.69 7.90 1sg3A1 ARG 148 H -0.12 0.17 0.21 -0.55 8.46 8.16 1sg3A1 ARG 148 HA -0.14 0.20 1.05 -0.75 4.34 4.69 1sg3A1 ARG 148 HB2 -0.05 -0.04 0.14 -0.04 1.90 1.92 1sg3A1 ARG 148 HB3 -0.03 0.03 -0.05 -0.04 1.80 1.71 1sg3A1 ARG 148 HG2 -0.03 0.01 -0.05 -0.04 1.67 1.57 1sg3A1 ARG 148 HG3 -0.07 -0.07 -0.10 -0.04 1.67 1.39 1sg3A1 ARG 148 HD2 -0.01 0.04 -0.03 -0.04 3.22 3.18 1sg3A1 ARG 148 HD3 -0.02 -0.02 0.01 -0.04 3.22 3.15 1sg3A1 HIS 149 H 0.06 0.50 0.26 -0.55 8.41 8.68 1sg3A1 HIS 149 HA 0.17 0.18 1.02 -0.75 4.63 5.25 1sg3A1 HIS 149 HB2 0.44 -0.08 0.28 -0.04 3.26 3.86 1sg3A1 HIS 149 HB3 0.42 0.07 0.03 -0.04 3.20 3.68 1sg3A1 HIS 149 HD2 0.26 -0.00 0.00 -0.04 6.97 7.18 1sg3A1 HIS 149 HE1 0.05 -0.01 0.01 -0.04 7.75 7.76 1sg3A1 LEU 150 H 0.05 0.29 0.15 -0.55 8.37 8.31 1sg3A1 LEU 150 HA -0.50 0.18 0.82 -0.75 4.35 4.10 1sg3A1 LEU 150 HB2 -0.38 -0.04 0.09 -0.04 1.64 1.27 1sg3A1 LEU 150 HB3 -1.99 0.02 -0.02 -0.04 1.64 -0.39 1sg3A1 LEU 150 HG -0.14 0.01 -0.13 -0.04 1.64 1.34 1sg3A1 LEU 150 HD13 -0.18 -0.01 -0.21 -0.04 0.93 0.48 1sg3A1 LEU 150 HD23 -0.21 0.00 -0.18 -0.04 0.89 0.46 1sg3A1 PHE 151 H -0.69 0.64 0.37 -0.55 8.34 8.11 1sg3A1 PHE 151 HA -0.14 0.23 0.99 -0.75 4.62 4.95 1sg3A1 PHE 151 HB2 -0.65 0.08 -0.10 -0.04 3.15 2.44 1sg3A1 PHE 151 HB3 -0.98 -0.01 -0.25 -0.04 3.06 1.77 1sg3A1 PHE 151 HD2 -0.07 -0.01 -0.34 -0.04 7.28 6.81 1sg3A1 PHE 151 HE2 0.24 -0.05 -0.28 -0.04 7.38 7.26 1sg3A1 PHE 151 HZ 0.34 0.00 -0.29 -0.04 7.32 7.33 1sg3A1 VAL 152 H 0.18 0.67 0.28 -0.55 8.24 8.82 1sg3A1 VAL 152 HA 0.23 0.16 1.04 -0.75 4.13 4.81 1sg3A1 VAL 152 HB 0.33 -0.03 0.02 -0.04 2.12 2.39 1sg3A1 VAL 152 HG13 0.12 0.07 -0.03 -0.04 0.97 1.08 1sg3A1 VAL 152 HG23 0.34 -0.03 -0.23 -0.04 0.95 0.99 1sg3A1 ARG 153 H 0.15 0.83 0.35 -0.55 8.46 9.24 1sg3A1 ARG 153 HA 0.10 0.04 0.60 -0.75 4.34 4.33 1sg3A1 ARG 153 HB2 0.11 0.03 0.21 -0.04 1.90 2.20 1sg3A1 ARG 153 HB3 0.10 -0.07 0.11 -0.04 1.80 1.90 1sg3A1 ARG 153 HG2 0.15 -0.01 -0.02 -0.04 1.67 1.75 1sg3A1 ARG 153 HG3 0.17 0.11 -0.18 -0.04 1.67 1.72 1sg3A1 ARG 153 HD2 0.16 -0.16 -0.19 -0.04 3.22 2.99 1sg3A1 ARG 153 HD3 0.13 0.43 0.05 -0.04 3.22 3.78 1sg3A1 GLY 154 H 0.07 0.25 0.27 -0.55 8.43 8.47 1sg3A1 GLY 154 HA2 0.07 0.00 0.39 -0.51 4.01 3.96 1sg3A1 GLY 154 HA3 0.06 0.10 0.37 -0.51 4.01 4.03 1sg3A1 ASN 155 H 0.07 0.07 -0.16 -0.55 8.53 7.95 1sg3A1 ASN 155 HA 0.05 0.16 0.73 -0.75 4.76 4.94 1sg3A1 ASN 155 HB2 0.06 0.02 -0.01 -0.04 2.88 2.91 1sg3A1 ASN 155 HB3 0.05 0.02 0.10 -0.04 2.79 2.92 1sg3A1 ASN 155 HD21 0.04 -0.02 -0.01 -0.04 7.03 7.00 1sg3A1 ASN 155 HD22 0.05 0.02 0.00 -0.04 7.74 7.78 1sg3A1 GLY 156 H 0.08 0.26 -0.49 -0.55 8.43 7.72 1sg3A1 GLY 156 HA2 0.07 0.04 0.32 -0.51 4.01 3.93 1sg3A1 GLY 156 HA3 0.05 0.06 0.50 -0.51 4.01 4.11 1sg3A1 LEU 157 H 0.04 0.08 0.15 -0.55 8.37 8.10 1sg3A1 LEU 157 HA 0.10 0.21 0.37 -0.75 4.35 4.28 1sg3A1 LEU 157 HB2 0.01 -0.04 0.15 -0.04 1.64 1.72 1sg3A1 LEU 157 HB3 -0.01 0.01 -0.02 -0.04 1.64 1.58 1sg3A1 LEU 157 HG 0.04 0.03 -0.09 -0.04 1.64 1.58 1sg3A1 LEU 157 HD13 0.08 -0.00 -0.24 -0.04 0.93 0.73 1sg3A1 LEU 157 HD23 -0.04 0.01 0.00 -0.04 0.89 0.83 1sg3A1 THR 158 H 0.19 0.28 0.33 -0.55 8.28 8.53 1sg3A1 THR 158 HA 0.15 0.03 0.49 -0.75 4.39 4.31 1sg3A1 THR 158 HB 0.37 -0.08 0.12 -0.04 4.32 4.69 1sg3A1 THR 158 HG23 0.25 0.08 0.16 -0.04 1.22 1.67 1sg3A1 LYS 159 H 0.09 0.10 0.21 -0.55 8.42 8.26 1sg3A1 LYS 159 HA 0.00 0.13 0.39 -0.75 4.32 4.09 1sg3A1 LYS 159 HB2 0.01 -0.02 0.11 -0.04 1.87 1.92 1sg3A1 LYS 159 HB3 0.01 0.05 0.13 -0.04 1.79 1.94 1sg3A1 LYS 159 HG2 0.06 -0.04 0.14 -0.04 1.46 1.58 1sg3A1 LYS 159 HG3 0.03 -0.02 -0.05 -0.04 1.46 1.38 1sg3A1 LYS 159 HD2 0.03 0.04 0.05 -0.04 1.69 1.76 1sg3A1 LYS 159 HD3 0.03 -0.03 0.02 -0.04 1.68 1.67 1sg3A1 LYS 159 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1sg3A1 LYS 159 HE3 0.00 0.03 0.02 -0.04 2.99 3.01 1sg3A1 GLU 160 H 0.06 -0.04 -0.41 -0.55 8.60 7.66 1sg3A1 GLU 160 HA -0.13 0.16 0.81 -0.75 4.29 4.38 1sg3A1 GLU 160 HB2 -0.56 0.00 -0.07 -0.04 2.09 1.42 1sg3A1 GLU 160 HB3 -0.38 0.01 0.08 -0.04 1.99 1.66 1sg3A1 GLU 160 HG2 -0.03 0.01 -0.02 -0.04 2.34 2.26 1sg3A1 GLU 160 HG3 -0.03 0.00 -0.20 -0.04 2.34 2.07 1sg3A1 ARG 161 H -0.44 0.07 0.13 -0.55 8.46 7.67 1sg3A1 ARG 161 HA -0.62 0.22 0.56 -0.75 4.34 3.75 1sg3A1 ARG 161 HB2 -0.47 -0.07 0.04 -0.04 1.90 1.36 1sg3A1 ARG 161 HB3 -0.11 0.01 -0.01 -0.04 1.80 1.65 1sg3A1 ARG 161 HG2 -0.42 0.07 -0.11 -0.04 1.67 1.17 1sg3A1 ARG 161 HG3 -0.21 -0.03 -0.04 -0.04 1.67 1.36 1sg3A1 ARG 161 HD2 -0.22 -0.06 -0.03 -0.04 3.22 2.88 1sg3A1 ARG 161 HD3 -0.06 0.04 -0.06 -0.04 3.22 3.09 1sg3A1 PHE 162 H -0.01 0.31 0.31 -0.55 8.34 8.40 1sg3A1 PHE 162 HA 0.20 0.05 0.68 -0.75 4.62 4.80 1sg3A1 PHE 162 HB2 0.07 0.11 -0.00 -0.04 3.15 3.29 1sg3A1 PHE 162 HB3 0.11 -0.02 -0.02 -0.04 3.06 3.09 1sg3A1 PHE 162 HD2 0.09 -0.08 -0.16 -0.04 7.28 7.09 1sg3A1 PHE 162 HE2 0.08 -0.03 -0.12 -0.04 7.38 7.27 1sg3A1 PHE 162 HZ 0.08 -0.02 -0.12 -0.04 7.32 7.22 1sg3A1 THR 163 H 0.24 0.36 0.40 -0.55 8.28 8.72 1sg3A1 THR 163 HA 0.06 0.27 1.06 -0.75 4.39 5.02 1sg3A1 THR 163 HB 0.08 0.05 0.10 -0.04 4.32 4.51 1sg3A1 THR 163 HG23 -0.34 0.13 0.04 -0.04 1.22 1.00 1sg3A1 HIS 164 H 0.24 0.36 0.39 -0.55 8.41 8.86 1sg3A1 HIS 164 HA 0.10 0.31 1.23 -0.75 4.63 5.51 1sg3A1 HIS 164 HB2 -0.10 -0.09 0.00 -0.04 3.26 3.04 1sg3A1 HIS 164 HB3 0.26 0.03 -0.02 -0.04 3.20 3.43 1sg3A1 HIS 164 HD2 0.08 -0.05 -0.12 -0.04 6.97 6.83 1sg3A1 HIS 164 HE1 -0.09 0.09 -0.05 -0.04 7.75 7.67 1sg3A1 ILE 165 H 0.26 0.67 0.39 -0.55 8.25 9.02 1sg3A1 ILE 165 HA 0.40 0.27 1.12 -0.75 4.18 5.21 1sg3A1 ILE 165 HB 0.14 0.06 0.08 -0.04 1.89 2.14 1sg3A1 ILE 165 HG12 0.05 -0.02 -0.14 -0.04 1.49 1.34 1sg3A1 ILE 165 HG13 0.15 -0.07 -0.07 -0.04 1.21 1.18 1sg3A1 ILE 165 HG23 0.10 0.03 -0.30 -0.04 0.93 0.71 1sg3A1 ILE 165 HD13 0.40 -0.00 -0.35 -0.04 0.88 0.88 1sg3A1 LYS 166 H -0.07 0.73 0.32 -0.55 8.42 8.84 1sg3A1 LYS 166 HA -0.09 0.29 1.25 -0.75 4.32 5.01 1sg3A1 LYS 166 HB2 -1.50 -0.04 -0.15 -0.04 1.87 0.14 1sg3A1 LYS 166 HB3 -1.16 -0.08 0.03 -0.04 1.79 0.54 1sg3A1 LYS 166 HG2 -0.43 -0.03 -0.39 -0.04 1.46 0.56 1sg3A1 LYS 166 HG3 -0.19 0.17 -0.06 -0.04 1.46 1.34 1sg3A1 LYS 166 HD2 -0.59 -0.06 -0.16 -0.04 1.69 0.84 1sg3A1 LYS 166 HD3 -0.95 -0.06 -0.18 -0.04 1.68 0.46 1sg3A1 LYS 166 HE2 -2.04 -0.04 -0.15 -0.04 2.99 0.72 1sg3A1 LYS 166 HE3 -0.73 -0.02 -0.16 -0.04 2.99 2.03 1sg3A1 LEU 167 H 0.00 0.38 0.29 -0.55 8.37 8.49 1sg3A1 LEU 167 HA -0.13 0.19 0.81 -0.75 4.35 4.46 1sg3A1 LEU 167 HB2 -0.17 0.00 0.01 -0.04 1.64 1.44 1sg3A1 LEU 167 HB3 -0.12 -0.07 0.09 -0.04 1.64 1.50 1sg3A1 LEU 167 HG -0.09 0.01 -0.27 -0.04 1.64 1.24 1sg3A1 LEU 167 HD13 -0.62 0.03 -0.04 -0.04 0.93 0.25 1sg3A1 LEU 167 HD23 -0.38 -0.01 -0.13 -0.04 0.89 0.33 1sg3A1 LYS 168 H -0.16 0.50 0.35 -0.55 8.42 8.56 1sg3A1 LYS 168 HA 0.03 0.22 1.03 -0.75 4.32 4.85 1sg3A1 LYS 168 HB2 -0.46 -0.07 0.09 -0.04 1.87 1.39 1sg3A1 LYS 168 HB3 -0.87 0.02 -0.07 -0.04 1.79 0.84 1sg3A1 LYS 168 HG2 -0.38 0.01 -0.19 -0.04 1.46 0.85 1sg3A1 LYS 168 HG3 -0.33 0.03 -0.38 -0.04 1.46 0.74 1sg3A1 LYS 168 HD2 -0.37 -0.02 -0.20 -0.04 1.69 1.05 1sg3A1 LYS 168 HD3 -1.01 -0.01 -0.15 -0.04 1.68 0.47 1sg3A1 LYS 168 HE2 -0.75 -0.00 -0.17 -0.04 2.99 2.03 1sg3A1 LYS 168 HE3 -0.46 -0.01 -0.18 -0.04 2.99 2.30 1sg3A1 MET 169 H 0.03 0.60 0.10 -0.55 8.47 8.66 1sg3A1 MET 169 HA -0.09 0.37 0.96 -0.75 4.52 5.01 1sg3A1 MET 169 HB2 0.00 0.03 -0.20 -0.04 2.15 1.95 1sg3A1 MET 169 HB3 -0.06 -0.09 -0.06 -0.04 2.03 1.77 1sg3A1 MET 169 HG2 -0.18 -0.14 -0.41 -0.04 2.63 1.85 1sg3A1 MET 169 HG3 -0.12 0.13 -0.26 -0.04 2.56 2.27 1sg3A1 MET 169 HE3 -0.98 0.00 -0.19 -0.04 2.10 0.89 1sg3A1 TYR 170 H 0.15 0.51 0.10 -0.55 8.29 8.51 1sg3A1 TYR 170 HA 0.11 0.17 0.95 -0.75 4.56 5.03 1sg3A1 TYR 170 HB2 0.10 -0.06 0.15 -0.04 3.06 3.21 1sg3A1 TYR 170 HB3 0.07 0.12 0.08 -0.04 2.98 3.20 1sg3A1 TYR 170 HD2 0.06 0.14 -0.21 -0.04 7.15 7.10 1sg3A1 TYR 170 HE2 -0.11 -0.03 -0.20 -0.04 6.85 6.47 1sg3A1 PRO 171 HA 0.11 0.13 0.48 -0.51 4.44 4.65 1sg3A1 PRO 171 HB2 0.03 0.04 -0.01 -0.04 2.28 2.30 1sg3A1 PRO 171 HB3 0.08 0.07 0.05 -0.04 2.02 2.18 1sg3A1 PRO 171 HG2 -0.02 -0.02 -0.00 -0.04 2.03 1.94 1sg3A1 PRO 171 HG3 0.02 0.01 0.05 -0.04 2.03 2.08 1sg3A1 PRO 171 HD2 -0.01 0.18 0.51 -0.04 3.68 4.32 1sg3A1 PRO 171 HD3 0.08 0.10 0.04 -0.04 3.65 3.83 1sg3A1 ASP 172 H -0.07 0.44 0.01 -0.55 8.40 8.23 1sg3A1 ASP 172 HA -0.23 -0.01 0.32 -0.75 4.63 3.96 1sg3A1 ASP 172 HB2 -0.19 0.04 0.08 -0.04 2.71 2.60 1sg3A1 ASP 172 HB3 -0.13 0.16 0.15 -0.04 2.70 2.84 1sg3A1 GLY 173 H -0.36 0.14 0.18 -0.55 8.43 7.83 1sg3A1 GLY 173 HA2 -0.24 0.07 0.27 -0.51 4.01 3.60 1sg3A1 GLY 173 HA3 -0.26 0.23 0.54 -0.51 4.01 4.01 1sg3A1 GLY 174 H -0.36 0.29 0.29 -0.55 8.43 8.11 1sg3A1 GLY 174 HA2 -0.70 0.51 1.23 -0.51 4.01 4.55 1sg3A1 GLY 174 HA3 -1.47 -0.02 0.23 -0.51 4.01 2.24 1sg3A1 ILE 175 H -0.39 0.66 0.29 -0.55 8.25 8.25 1sg3A1 ILE 175 HA -0.11 0.11 0.85 -0.75 4.18 4.28 1sg3A1 ILE 175 HB 0.20 -0.03 0.02 -0.04 1.89 2.03 1sg3A1 ILE 175 HG12 -0.08 -0.08 -0.39 -0.04 1.49 0.90 1sg3A1 ILE 175 HG13 0.13 -0.01 -0.16 -0.04 1.21 1.13 1sg3A1 ILE 175 HG23 0.11 -0.01 -0.12 -0.04 0.93 0.86 1sg3A1 ILE 175 HD13 -0.01 0.03 -0.08 -0.04 0.88 0.77 1sg3A1 ALA 176 H 0.15 0.54 0.48 -0.55 8.40 9.02 1sg3A1 ALA 176 HA 0.36 0.11 0.77 -0.75 4.34 4.83 1sg3A1 ALA 176 HB3 0.23 0.00 -0.05 -0.04 1.41 1.56 1sg3A1 ARG 177 H 0.14 0.35 0.36 -0.55 8.46 8.76 1sg3A1 ARG 177 HA 0.15 0.34 0.91 -0.75 4.34 4.98 1sg3A1 ARG 177 HB2 0.10 -0.22 0.03 -0.04 1.90 1.77 1sg3A1 ARG 177 HB3 0.10 0.04 -0.01 -0.04 1.80 1.89 1sg3A1 ARG 177 HG2 0.11 -0.07 -0.46 -0.04 1.67 1.21 1sg3A1 ARG 177 HG3 0.08 -0.05 -0.07 -0.04 1.67 1.59 1sg3A1 ARG 177 HD2 0.07 0.02 0.02 -0.04 3.22 3.30 1sg3A1 ARG 177 HD3 0.10 0.20 0.18 -0.04 3.22 3.66 1sg3A1 PHE 178 H 0.19 0.85 0.22 -0.55 8.34 9.04 1sg3A1 PHE 178 HA 0.09 0.23 0.97 -0.75 4.62 5.15 1sg3A1 PHE 178 HB2 0.07 -0.03 -0.14 -0.04 3.15 3.01 1sg3A1 PHE 178 HB3 0.01 -0.01 -0.00 -0.04 3.06 3.02 1sg3A1 PHE 178 HD2 0.05 0.13 -0.02 -0.04 7.28 7.41 1sg3A1 PHE 178 HE2 0.13 -0.00 -0.20 -0.04 7.38 7.27 1sg3A1 PHE 178 HZ 0.10 -0.01 -0.20 -0.04 7.32 7.16 1sg3A1 ARG 179 H 0.19 0.59 0.26 -0.55 8.46 8.95 1sg3A1 ARG 179 HA -0.33 0.17 0.92 -0.75 4.34 4.35 1sg3A1 ARG 179 HB2 -0.24 -0.13 0.11 -0.04 1.90 1.59 1sg3A1 ARG 179 HB3 -0.47 -0.01 -0.00 -0.04 1.80 1.27 1sg3A1 ARG 179 HG2 0.03 -0.05 -0.22 -0.04 1.67 1.39 1sg3A1 ARG 179 HG3 0.03 0.00 -0.10 -0.04 1.67 1.56 1sg3A1 ARG 179 HD2 -0.09 -0.06 -0.06 -0.04 3.22 2.97 1sg3A1 ARG 179 HD3 -0.04 0.17 -0.40 -0.04 3.22 2.91 1sg3A1 LEU 180 H -0.48 0.12 0.04 -0.55 8.37 7.50 1sg3A1 LEU 180 HA -0.24 0.25 1.10 -0.75 4.35 4.71 1sg3A1 LEU 180 HB2 -0.56 -0.00 -0.21 -0.04 1.64 0.83 1sg3A1 LEU 180 HB3 -0.28 -0.09 0.05 -0.04 1.64 1.29 1sg3A1 LEU 180 HG 0.01 0.12 -0.20 -0.04 1.64 1.53 1sg3A1 LEU 180 HD13 0.24 0.02 -0.10 -0.04 0.93 1.05 1sg3A1 LEU 180 HD23 0.05 -0.02 -0.16 -0.04 0.89 0.72 1sg3A1 TYR 181 H -0.25 0.24 0.07 -0.55 8.29 7.80 1sg3A1 TYR 181 HA -0.04 0.26 0.27 -0.75 4.56 4.30 1sg3A1 TYR 181 HB2 -0.06 -0.06 -0.12 -0.04 3.06 2.79 1sg3A1 TYR 181 HB3 -0.07 0.07 -0.24 -0.04 2.98 2.69 1sg3A1 TYR 181 HD2 -0.02 -0.01 -0.35 -0.04 7.15 6.74 1sg3A1 TYR 181 HE2 0.09 0.01 -0.17 -0.04 6.85 6.73 1sg3A1 GLY 182 H 0.09 0.41 0.47 -0.55 8.43 8.86 1sg3A1 GLY 182 HA2 0.10 0.03 0.80 -0.51 4.01 4.43 1sg3A1 GLY 182 HA3 0.08 0.04 0.29 -0.51 4.01 3.91 1sg3A1 ARG 183 H 0.12 0.51 0.33 -0.55 8.46 8.86 1sg3A1 ARG 183 HA 0.04 0.27 0.84 -0.75 4.34 4.74 1sg3A1 ARG 183 HB2 0.06 0.06 0.13 -0.04 1.90 2.11 1sg3A1 ARG 183 HB3 0.15 -0.17 0.23 -0.04 1.80 1.97 1sg3A1 ARG 183 HG2 0.07 0.03 -0.10 -0.04 1.67 1.63 1sg3A1 ARG 183 HG3 0.03 0.25 0.14 -0.04 1.67 2.04 1sg3A1 ARG 183 HD2 0.00 0.01 0.02 -0.04 3.22 3.21 1sg3A1 ARG 183 HD3 -0.01 -0.11 -0.00 -0.04 3.22 3.06 1sg3A1 VAL 184 H 0.02 0.22 0.30 -0.55 8.24 8.23 1sg3A1 VAL 184 HA 0.02 0.03 0.56 -0.75 4.13 3.99 1sg3A1 VAL 184 HB -0.01 0.02 0.19 -0.04 2.12 2.27 1sg3A1 VAL 184 HG13 -0.02 -0.01 -0.31 -0.04 0.97 0.59 1sg3A1 VAL 184 HG23 -0.02 0.01 0.06 -0.04 0.95 0.95 1sg3A1 VAL 185 H 0.02 0.66 0.35 -0.55 8.24 8.72 1sg3A1 VAL 185 HA 0.06 0.14 0.71 -0.75 4.13 4.28 1sg3A1 VAL 185 HB 0.01 -0.07 -0.04 -0.04 2.12 1.98 1sg3A1 VAL 185 HG13 0.03 0.02 -0.09 -0.04 0.97 0.89 1sg3A1 VAL 185 HG23 -0.03 -0.02 -0.09 -0.04 0.95 0.76 1sg3A1 PRO 186 HA 0.01 0.14 0.39 -0.51 4.44 4.48 1sg3A1 PRO 186 HB2 0.02 -0.10 0.04 -0.04 2.28 2.20 1sg3A1 PRO 186 HB3 0.01 0.22 0.11 -0.04 2.02 2.31 1sg3A1 PRO 186 HG2 0.02 -0.09 0.04 -0.04 2.03 1.96 1sg3A1 PRO 186 HG3 0.01 0.12 0.11 -0.04 2.03 2.23 1sg3A1 PRO 186 HD2 0.03 -0.00 0.28 -0.04 3.68 3.95 1sg3A1 PRO 186 HD3 0.02 0.34 0.14 -0.04 3.65 4.10 1sg3A1 PRO 187 HA 0.03 0.11 0.29 -0.51 4.44 4.37 1sg3A1 PRO 187 HB2 0.04 -0.01 0.11 -0.04 2.28 2.38 1sg3A1 PRO 187 HB3 0.04 0.02 0.14 -0.04 2.02 2.17 1sg3A1 PRO 187 HG2 0.04 0.01 0.09 -0.04 2.03 2.13 1sg3A1 PRO 187 HG3 0.05 -0.00 0.09 -0.04 2.03 2.13 1sg3A1 PRO 187 HD2 0.03 0.10 0.25 -0.04 3.68 4.02 1sg3A1 PRO 187 HD3 0.03 0.24 0.28 -0.04 3.65 4.16 1sg3A1 ILE 195 HA -0.40 0.06 0.24 -0.75 4.18 3.32 1sg3A1 ILE 195 HB -0.40 -0.04 0.01 -0.04 1.89 1.42 1sg3A1 ILE 195 HG12 0.16 -0.03 -0.11 -0.04 1.49 1.47 1sg3A1 ILE 195 HG13 -0.60 -0.02 -0.08 -0.04 1.21 0.47 1sg3A1 ILE 195 HG23 0.11 -0.02 -0.04 -0.04 0.93 0.94 1sg3A1 ILE 195 HD13 -0.03 -0.02 -0.11 -0.04 0.88 0.68 1sg3A1 ILE 196 H -0.09 0.59 0.39 -0.55 8.25 8.60 1sg3A1 ILE 196 HA -0.02 0.14 0.80 -0.75 4.18 4.34 1sg3A1 ILE 196 HB -0.12 -0.06 0.12 -0.04 1.89 1.78 1sg3A1 ILE 196 HG12 -0.14 -0.03 -0.56 -0.04 1.49 0.72 1sg3A1 ILE 196 HG13 -0.04 0.05 -0.08 -0.04 1.21 1.11 1sg3A1 ILE 196 HG23 0.04 0.03 -0.18 -0.04 0.93 0.78 1sg3A1 ILE 196 HD13 -0.03 0.04 0.06 -0.04 0.88 0.91 1sg3A1 ASP 197 H -0.86 0.19 0.13 -0.55 8.40 7.31 1sg3A1 ASP 197 HA -1.08 0.04 0.43 -0.75 4.63 3.26 1sg3A1 ASP 197 HB2 -1.45 0.05 0.12 -0.04 2.71 1.40 1sg3A1 ASP 197 HB3 -0.55 0.03 0.22 -0.04 2.70 2.37 1sg3A1 LEU 198 H -0.28 0.69 0.42 -0.55 8.37 8.66 1sg3A1 LEU 198 HA -0.11 0.13 0.38 -0.75 4.35 4.00 1sg3A1 LEU 198 HB2 -0.10 -0.03 0.11 -0.04 1.64 1.58 1sg3A1 LEU 198 HB3 -0.07 0.03 0.07 -0.04 1.64 1.63 1sg3A1 LEU 198 HG -0.12 0.12 0.14 -0.04 1.64 1.74 1sg3A1 LEU 198 HD13 -0.03 -0.00 -0.09 -0.04 0.93 0.77 1sg3A1 LEU 198 HD23 -0.04 0.05 -0.09 -0.04 0.89 0.77 1sg3A1 ALA 199 H -0.15 -0.04 -0.31 -0.55 8.40 7.36 1sg3A1 ALA 199 HA -0.04 0.19 0.71 -0.75 4.34 4.45 1sg3A1 ALA 199 HB3 -0.03 -0.01 -0.07 -0.04 1.41 1.26 1sg3A1 TYR 200 H 0.00 0.37 -0.39 -0.55 8.29 7.72 1sg3A1 TYR 200 HA -0.09 0.23 0.64 -0.75 4.56 4.58 1sg3A1 TYR 200 HB2 -0.24 -0.12 0.13 -0.04 3.06 2.78 1sg3A1 TYR 200 HB3 -0.15 0.05 0.14 -0.04 2.98 2.98 1sg3A1 TYR 200 HD2 -0.07 0.08 -0.04 -0.04 7.15 7.07 1sg3A1 TYR 200 HE2 -0.01 0.09 -0.21 -0.04 6.85 6.69 1sg3A1 VAL 201 H -0.27 0.73 0.35 -0.55 8.24 8.50 1sg3A1 VAL 201 HA -0.12 0.26 0.47 -0.75 4.13 3.99 1sg3A1 VAL 201 HB -0.13 0.03 0.11 -0.04 2.12 2.09 1sg3A1 VAL 201 HG13 -0.32 0.04 0.06 -0.04 0.97 0.72 1sg3A1 VAL 201 HG23 -0.09 0.01 -0.00 -0.04 0.95 0.83 1sg3A1 CYS 202 H -0.91 0.13 -0.10 -0.55 8.50 7.06 1sg3A1 CYS 202 HA -0.17 0.09 0.46 -0.75 4.58 4.20 1sg3A1 CYS 202 HB2 -0.45 -0.04 0.04 -0.04 2.97 2.49 1sg3A1 CYS 202 HB3 -0.06 0.02 0.14 -0.04 2.97 3.03 1sg3A1 ASN 203 H -0.12 0.33 -0.70 -0.55 8.53 7.50 1sg3A1 ASN 203 HA 0.00 0.14 0.92 -0.75 4.76 5.08 1sg3A1 ASN 203 HB2 0.02 0.12 0.11 -0.04 2.88 3.08 1sg3A1 ASN 203 HB3 -0.01 -0.00 0.12 -0.04 2.79 2.85 1sg3A1 ASN 203 HD21 -0.01 -0.14 0.03 -0.04 7.03 6.86 1sg3A1 ASN 203 HD22 0.02 0.32 0.13 -0.04 7.74 8.17 1sg3A1 GLY 204 H -0.07 0.39 -0.09 -0.55 8.43 8.11 1sg3A1 GLY 204 HA2 -0.03 -0.02 0.39 -0.51 4.01 3.85 1sg3A1 GLY 204 HA3 -0.02 0.26 0.94 -0.51 4.01 4.68 1sg3A1 ALA 205 H -0.05 0.19 -0.00 -0.55 8.40 7.98 1sg3A1 ALA 205 HA -0.05 0.40 0.54 -0.75 4.34 4.48 1sg3A1 ALA 205 HB3 -0.04 -0.04 -0.25 -0.04 1.41 1.04 1sg3A1 VAL 206 H -0.03 0.41 0.24 -0.55 8.24 8.31 1sg3A1 VAL 206 HA -0.03 0.05 0.66 -0.75 4.13 4.06 1sg3A1 VAL 206 HB -0.02 0.13 -0.27 -0.04 2.12 1.92 1sg3A1 VAL 206 HG13 -0.01 0.01 -0.07 -0.04 0.97 0.85 1sg3A1 VAL 206 HG23 -0.02 0.01 -0.11 -0.04 0.95 0.79 1sg3A1 ALA 207 H -0.03 0.12 0.11 -0.55 8.40 8.05 1sg3A1 ALA 207 HA -0.02 0.08 0.62 -0.75 4.34 4.27 1sg3A1 ALA 207 HB3 -0.06 -0.01 -0.10 -0.04 1.41 1.20 1sg3A1 LEU 208 H 0.06 0.66 0.38 -0.55 8.37 8.93 1sg3A1 LEU 208 HA 0.03 0.18 0.85 -0.75 4.35 4.65 1sg3A1 LEU 208 HB2 0.13 0.06 0.15 -0.04 1.64 1.94 1sg3A1 LEU 208 HB3 0.08 -0.05 -0.06 -0.04 1.64 1.57 1sg3A1 LEU 208 HG 0.09 0.04 -0.16 -0.04 1.64 1.57 1sg3A1 LEU 208 HD13 0.23 -0.00 -0.10 -0.04 0.93 1.01 1sg3A1 LEU 208 HD23 0.03 0.02 -0.12 -0.04 0.89 0.78 1sg3A1 LYS 209 H 0.12 0.21 0.30 -0.55 8.42 8.51 1sg3A1 LYS 209 HA -0.10 0.22 0.81 -0.75 4.32 4.50 1sg3A1 LYS 209 HB2 0.23 -0.04 -0.01 -0.04 1.87 2.02 1sg3A1 LYS 209 HB3 0.12 -0.01 0.08 -0.04 1.79 1.94 1sg3A1 LYS 209 HG2 -0.02 0.13 -0.07 -0.04 1.46 1.46 1sg3A1 LYS 209 HG3 0.05 -0.06 -0.42 -0.04 1.46 0.99 1sg3A1 LYS 209 HD2 0.07 -0.01 -0.07 -0.04 1.69 1.63 1sg3A1 LYS 209 HD3 0.05 -0.00 -0.03 -0.04 1.68 1.65 1sg3A1 LYS 209 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 1sg3A1 LYS 209 HE3 0.01 0.02 -0.07 -0.04 2.99 2.90 1sg3A1 TYR 210 H -0.48 0.35 0.16 -0.55 8.29 7.77 1sg3A1 TYR 210 HA -0.60 0.15 0.65 -0.75 4.56 4.01 1sg3A1 TYR 210 HB2 -0.32 0.05 0.10 -0.04 3.06 2.84 1sg3A1 TYR 210 HB3 -0.32 0.07 -0.11 -0.04 2.98 2.58 1sg3A1 TYR 210 HD2 -0.12 0.00 -0.53 -0.04 7.15 6.45 1sg3A1 TYR 210 HE2 -0.04 0.02 -0.11 -0.04 6.85 6.68 1sg3A1 SER 211 H -1.35 0.40 0.32 -0.55 8.46 7.29 1sg3A1 SER 211 HA -0.69 0.07 0.50 -0.75 4.49 3.62 1sg3A1 SER 211 HB2 -0.32 0.08 0.13 -0.04 3.95 3.80 1sg3A1 SER 211 HB3 -1.38 0.02 0.20 -0.04 3.93 2.73 1sg3A1 ASP 212 H 0.11 0.18 0.08 -0.55 8.40 8.22 1sg3A1 ASP 212 HA 0.30 0.13 0.37 -0.75 4.63 4.67 1sg3A1 ASP 212 HB2 0.01 0.06 -0.39 -0.04 2.71 2.35 1sg3A1 ASP 212 HB3 0.02 -0.07 -0.13 -0.04 2.70 2.48 1sg3A1 GLN 213 H 0.12 0.29 0.13 -0.55 8.47 8.46 1sg3A1 GLN 213 HA 0.15 0.20 0.86 -0.75 4.36 4.82 1sg3A1 GLN 213 HB2 -0.04 -0.01 0.09 -0.04 2.15 2.14 1sg3A1 GLN 213 HB3 0.04 0.29 -0.01 -0.04 2.02 2.29 1sg3A1 GLN 213 HG2 -0.16 0.00 -0.11 -0.04 2.40 2.09 1sg3A1 GLN 213 HG3 -0.85 -0.09 -0.41 -0.04 2.39 1.01 1sg3A1 GLN 213 HE21 -0.12 -0.02 -0.01 -0.04 6.97 6.77 1sg3A1 GLN 213 HE22 -0.09 0.12 -0.01 -0.04 7.69 7.66 1sg3A1 HIS 214 H 0.00 0.76 0.38 -0.55 8.41 9.00 1sg3A1 HIS 214 HA -0.25 0.12 0.86 -0.75 4.63 4.61 1sg3A1 HIS 214 HB2 -0.17 -0.26 0.08 -0.04 3.26 2.87 1sg3A1 HIS 214 HB3 -0.18 0.02 -0.09 -0.04 3.20 2.91 1sg3A1 HIS 214 HD2 -0.30 0.05 0.09 -0.04 6.97 6.77 1sg3A1 HIS 214 HE1 0.10 0.00 -0.05 -0.04 7.75 7.76 1sg3A1 PHE 215 H 0.06 0.28 0.22 -0.55 8.34 8.34 1sg3A1 PHE 215 HA -0.04 0.15 0.82 -0.75 4.62 4.79 1sg3A1 PHE 215 HB2 0.02 -0.04 -0.02 -0.04 3.15 3.06 1sg3A1 PHE 215 HB3 -0.00 0.01 0.00 -0.04 3.06 3.03 1sg3A1 PHE 215 HD2 -0.06 -0.01 -0.06 -0.04 7.28 7.11 1sg3A1 PHE 215 HE2 -0.12 -0.01 -0.06 -0.04 7.38 7.14 1sg3A1 PHE 215 HZ -0.20 -0.01 -0.05 -0.04 7.32 7.02 1sg3A1 GLY 216 H 0.19 0.04 0.13 -0.55 8.43 8.24 1sg3A1 GLY 216 HA2 0.13 0.03 0.41 -0.51 4.01 4.08 1sg3A1 GLY 216 HA3 0.20 0.49 0.57 -0.51 4.01 4.76 1sg3A1 SER 217 H 0.12 0.29 0.16 -0.55 8.46 8.48 1sg3A1 SER 217 HA 0.02 0.20 0.80 -0.75 4.49 4.76 1sg3A1 SER 217 HB2 -0.08 -0.13 0.04 -0.04 3.95 3.74 1sg3A1 SER 217 HB3 -0.01 0.12 -0.11 -0.04 3.93 3.89 1sg3A1 VAL 218 H -0.39 0.21 0.08 -0.55 8.24 7.58 1sg3A1 VAL 218 HA -0.68 0.13 0.37 -0.75 4.13 3.19 1sg3A1 VAL 218 HB -0.53 0.01 -0.02 -0.04 2.12 1.54 1sg3A1 VAL 218 HG13 -1.40 0.02 -0.02 -0.04 0.97 -0.47 1sg3A1 VAL 218 HG23 -0.28 0.02 -0.11 -0.04 0.95 0.54 1sg3A1 ASP 219 H -0.12 0.07 -0.32 -0.55 8.40 7.49 1sg3A1 ASP 219 HA -0.07 0.11 0.48 -0.75 4.63 4.39 1sg3A1 ASP 219 HB2 -0.02 0.06 0.12 -0.04 2.71 2.83 1sg3A1 ASP 219 HB3 -0.04 0.01 0.08 -0.04 2.70 2.71 1sg3A1 ASN 220 H -0.01 0.46 -0.61 -0.55 8.53 7.83 1sg3A1 ASN 220 HA 0.05 0.06 0.52 -0.75 4.76 4.63 1sg3A1 ASN 220 HB2 0.13 0.10 -0.12 -0.04 2.88 2.95 1sg3A1 ASN 220 HB3 0.12 0.43 0.05 -0.04 2.79 3.35 1sg3A1 ASN 220 HD21 0.10 -0.07 0.07 -0.04 7.03 7.09 1sg3A1 ASN 220 HD22 0.16 0.41 -0.25 -0.04 7.74 8.02 1sg3A1 LEU 221 H -0.01 0.25 -0.24 -0.55 8.37 7.83 1sg3A1 LEU 221 HA 0.09 0.31 0.56 -0.75 4.35 4.55 1sg3A1 LEU 221 HB2 -0.05 0.06 0.07 -0.04 1.64 1.68 1sg3A1 LEU 221 HB3 0.02 -0.15 0.03 -0.04 1.64 1.50 1sg3A1 LEU 221 HG -0.04 0.00 0.06 -0.04 1.64 1.62 1sg3A1 LEU 221 HD13 -0.33 -0.02 -0.02 -0.04 0.93 0.52 1sg3A1 LEU 221 HD23 0.22 0.03 -0.30 -0.04 0.89 0.80 1sg3A1 LEU 222 H -0.00 0.12 -0.38 -0.55 8.37 7.57 1sg3A1 LEU 222 HA 0.06 0.23 0.75 -0.75 4.35 4.63 1sg3A1 LEU 222 HB2 -0.04 0.00 0.06 -0.04 1.64 1.62 1sg3A1 LEU 222 HB3 -0.02 0.09 0.25 -0.04 1.64 1.92 1sg3A1 LEU 222 HG -0.03 -0.07 -0.05 -0.04 1.64 1.45 1sg3A1 LEU 222 HD13 -0.03 -0.01 -0.34 -0.04 0.93 0.50 1sg3A1 LEU 222 HD23 -0.01 0.06 -0.20 -0.04 0.89 0.71 1sg3A1 LEU 223 H 0.07 0.37 -0.52 -0.55 8.37 7.75 1sg3A1 LEU 223 HA -0.02 0.05 0.76 -0.75 4.35 4.38 1sg3A1 LEU 223 HB2 0.08 0.16 0.09 -0.04 1.64 1.93 1sg3A1 LEU 223 HB3 0.05 0.11 0.18 -0.04 1.64 1.94 1sg3A1 LEU 223 HG 0.02 -0.02 0.03 -0.04 1.64 1.62 1sg3A1 LEU 223 HD13 0.05 0.02 0.08 -0.04 0.93 1.04 1sg3A1 LEU 223 HD23 -0.02 -0.00 -0.09 -0.04 0.89 0.74 1sg3A1 PRO 224 HA 0.31 0.00 0.59 -0.51 4.44 4.84 1sg3A1 PRO 224 HB2 0.14 -0.02 0.03 -0.04 2.28 2.39 1sg3A1 PRO 224 HB3 0.28 -0.01 0.13 -0.04 2.02 2.38 1sg3A1 PRO 224 HG2 0.07 0.05 0.12 -0.04 2.03 2.23 1sg3A1 PRO 224 HG3 0.04 0.12 0.09 -0.04 2.03 2.24 1sg3A1 PRO 224 HD2 0.02 0.14 0.31 -0.04 3.68 4.11 1sg3A1 PRO 224 HD3 -0.07 0.07 0.22 -0.04 3.65 3.83 1sg3A1 GLY 225 H 0.12 0.03 0.13 -0.55 8.43 8.16 1sg3A1 GLY 225 HA2 0.08 -0.03 0.35 -0.51 4.01 3.90 1sg3A1 GLY 225 HA3 0.09 0.05 0.43 -0.51 4.01 4.07 1sg3A1 ARG 226 H 0.08 0.10 0.13 -0.55 8.46 8.21 1sg3A1 ARG 226 HA 0.08 0.20 0.66 -0.75 4.34 4.53 1sg3A1 ARG 226 HB2 0.03 0.05 0.01 -0.04 1.90 1.96 1sg3A1 ARG 226 HB3 -0.01 -0.05 0.05 -0.04 1.80 1.75 1sg3A1 ARG 226 HG2 0.04 0.03 -0.10 -0.04 1.67 1.60 1sg3A1 ARG 226 HG3 0.04 -0.04 -0.05 -0.04 1.67 1.57 1sg3A1 ARG 226 HD2 0.00 -0.00 -0.05 -0.04 3.22 3.13 1sg3A1 ARG 226 HD3 -0.02 0.03 -0.04 -0.04 3.22 3.15 1sg3A1 GLY 227 H 0.11 -0.03 -0.11 -0.55 8.43 7.85 1sg3A1 GLY 227 HA2 0.14 0.04 0.28 -0.51 4.01 3.96 1sg3A1 GLY 227 HA3 0.18 0.20 0.46 -0.51 4.01 4.33 1sg3A1 HIS 228 H 0.17 0.05 0.14 -0.55 8.41 8.23 1sg3A1 HIS 228 HA 0.07 0.22 0.84 -0.75 4.63 5.00 1sg3A1 HIS 228 HB2 0.01 0.03 0.01 -0.04 3.26 3.27 1sg3A1 HIS 228 HB3 -0.02 -0.05 0.08 -0.04 3.20 3.18 1sg3A1 HIS 228 HD2 -0.01 0.02 0.03 -0.04 6.97 6.97 1sg3A1 HIS 228 HE1 -0.07 -0.01 -0.05 -0.04 7.75 7.57 1sg3A1 ASP 229 H -0.05 0.09 0.13 -0.55 8.40 8.03 1sg3A1 ASP 229 HA -0.99 0.21 0.46 -0.75 4.63 3.55 1sg3A1 ASP 229 HB2 -0.29 -0.09 0.19 -0.04 2.71 2.48 1sg3A1 ASP 229 HB3 -0.45 0.19 -0.07 -0.04 2.70 2.33 1sg3A1 MET 230 H -0.29 0.19 0.11 -0.55 8.47 7.93 1sg3A1 MET 230 HA -0.36 0.20 0.28 -0.75 4.52 3.89 1sg3A1 MET 230 HB2 -0.26 -0.03 0.01 -0.04 2.15 1.83 1sg3A1 MET 230 HB3 -0.38 0.02 -0.03 -0.04 2.03 1.60 1sg3A1 MET 230 HG2 -1.15 0.08 -0.18 -0.04 2.63 1.33 1sg3A1 MET 230 HG3 -0.38 -0.02 0.09 -0.04 2.56 2.20 1sg3A1 MET 230 HE3 -0.16 -0.00 -0.01 -0.04 2.10 1.89 1sg3A1 SER 231 H -0.07 0.00 -0.44 -0.55 8.46 7.40 1sg3A1 SER 231 HA 0.04 0.12 0.37 -0.75 4.49 4.27 1sg3A1 SER 231 HB2 0.02 0.03 0.05 -0.04 3.95 4.01 1sg3A1 SER 231 HB3 -0.04 -0.02 0.02 -0.04 3.93 3.86 1sg3A1 ASP 232 H 0.08 0.21 -0.30 -0.55 8.40 7.85 1sg3A1 ASP 232 HA 0.11 0.16 0.83 -0.75 4.63 4.97 1sg3A1 ASP 232 HB2 0.11 0.14 0.20 -0.04 2.71 3.12 1sg3A1 ASP 232 HB3 0.09 -0.04 0.07 -0.04 2.70 2.78 1sg3A1 GLY 233 H 0.23 0.19 -0.57 -0.55 8.43 7.73 1sg3A1 GLY 233 HA2 0.25 0.34 0.87 -0.51 4.01 4.96 1sg3A1 GLY 233 HA3 0.44 0.01 0.23 -0.51 4.01 4.18 1sg3A1 TRP 234 H 0.25 0.75 0.26 -0.55 7.97 8.68 1sg3A1 TRP 234 HA 0.02 0.15 0.77 -0.75 4.62 4.81 1sg3A1 TRP 234 HB2 -0.03 0.06 -0.21 -0.04 3.23 3.01 1sg3A1 TRP 234 HB3 -0.06 0.03 0.10 -0.04 3.23 3.26 1sg3A1 TRP 234 HD1 -0.13 0.01 -0.19 -0.04 7.22 6.88 1sg3A1 TRP 234 HE1 -0.21 0.30 0.05 -0.04 10.20 10.31 1sg3A1 TRP 234 HE3 -0.07 0.02 -0.11 -0.04 7.59 7.39 1sg3A1 TRP 234 HZ2 -0.17 -0.06 -0.03 -0.04 7.44 7.14 1sg3A1 TRP 234 HZ3 -0.03 -0.01 -0.23 -0.04 7.13 6.82 1sg3A1 TRP 234 HH2 -0.07 -0.08 -0.39 -0.04 7.19 6.61 1sg3A1 GLU 235 H -0.02 0.55 0.24 -0.55 8.60 8.82 1sg3A1 GLU 235 HA -0.45 0.34 1.10 -0.75 4.29 4.53 1sg3A1 GLU 235 HB2 0.31 0.01 -0.17 -0.04 2.09 2.20 1sg3A1 GLU 235 HB3 0.24 -0.02 0.01 -0.04 1.99 2.17 1sg3A1 GLU 235 HG2 0.18 -0.08 -0.38 -0.04 2.34 2.02 1sg3A1 GLU 235 HG3 0.06 0.10 -0.10 -0.04 2.34 2.36 1sg3A1 THR 236 H -0.31 0.55 0.28 -0.55 8.28 8.25 1sg3A1 THR 236 HA -0.15 0.00 0.93 -0.75 4.39 4.42 1sg3A1 THR 236 HB -0.16 0.02 0.02 -0.04 4.32 4.15 1sg3A1 THR 236 HG23 -0.55 0.00 -0.19 -0.04 1.22 0.44 1sg3A1 LYS 237 H -0.24 0.07 0.05 -0.55 8.42 7.74 1sg3A1 LYS 237 HA -0.24 0.03 0.29 -0.75 4.32 3.65 1sg3A1 LYS 237 HB2 -0.28 -0.02 -0.02 -0.04 1.87 1.50 1sg3A1 LYS 237 HB3 -0.26 0.11 -0.06 -0.04 1.79 1.53 1sg3A1 LYS 237 HG2 -1.33 0.00 0.04 -0.04 1.46 0.13 1sg3A1 LYS 237 HG3 -1.05 -0.02 0.04 -0.04 1.46 0.39 1sg3A1 LYS 237 HD2 -0.26 -0.00 -0.01 -0.04 1.69 1.37 1sg3A1 LYS 237 HD3 -0.25 0.04 -0.00 -0.04 1.68 1.42 1sg3A1 LYS 237 HE2 -0.10 0.00 0.00 -0.04 2.99 2.85 1sg3A1 LYS 237 HE3 -0.21 -0.00 0.01 -0.04 2.99 2.74 1sg3A1 ARG 238 H -0.11 0.09 0.10 -0.55 8.46 7.99 1sg3A1 ARG 238 HA -0.08 0.11 0.54 -0.75 4.34 4.16 1sg3A1 ARG 238 HB2 -0.04 -0.03 0.10 -0.04 1.90 1.89 1sg3A1 ARG 238 HB3 -0.06 -0.04 0.14 -0.04 1.80 1.80 1sg3A1 ARG 238 HG2 -0.06 0.14 -0.11 -0.04 1.67 1.60 1sg3A1 ARG 238 HG3 -0.06 0.03 0.01 -0.04 1.67 1.61 1sg3A1 ARG 238 HD2 -0.04 -0.04 -0.02 -0.04 3.22 3.08 1sg3A1 ARG 238 HD3 -0.04 0.02 -0.02 -0.04 3.22 3.14 1sg3A1 SER 239 H -0.11 0.17 0.05 -0.55 8.46 8.03 1sg3A1 SER 239 HA -0.21 0.10 0.65 -0.75 4.49 4.27 1sg3A1 SER 239 HB2 -0.77 -0.13 0.06 -0.04 3.95 3.07 1sg3A1 SER 239 HB3 -0.45 0.05 -0.06 -0.04 3.93 3.42 1sg3A1 ARG 240 H -0.19 -0.06 0.17 -0.55 8.46 7.83 1sg3A1 ARG 240 HA -0.06 0.25 0.90 -0.75 4.34 4.67 1sg3A1 ARG 240 HB2 -0.07 -0.04 0.01 -0.04 1.90 1.77 1sg3A1 ARG 240 HB3 -0.04 0.00 0.01 -0.04 1.80 1.73 1sg3A1 ARG 240 HG2 -0.08 -0.01 -0.39 -0.04 1.67 1.15 1sg3A1 ARG 240 HG3 -0.05 -0.02 -0.09 -0.04 1.67 1.47 1sg3A1 ARG 240 HD2 -0.04 -0.04 -0.02 -0.04 3.22 3.08 1sg3A1 ARG 240 HD3 -0.06 0.30 -0.19 -0.04 3.22 3.24 1sg3A1 GLN 241 H -0.12 -0.10 0.14 -0.55 8.47 7.84 1sg3A1 GLN 241 HA -0.01 0.09 0.41 -0.75 4.36 4.09 1sg3A1 GLN 241 HB2 0.06 -0.00 0.02 -0.04 2.15 2.19 1sg3A1 GLN 241 HB3 0.03 0.09 0.07 -0.04 2.02 2.17 1sg3A1 GLN 241 HG2 -0.00 0.05 0.05 -0.04 2.40 2.46 1sg3A1 GLN 241 HG3 -0.05 -0.03 0.09 -0.04 2.39 2.37 1sg3A1 GLN 241 HE21 -0.20 0.02 0.03 -0.04 6.97 6.77 1sg3A1 GLN 241 HE22 -0.01 0.04 0.03 -0.04 7.69 7.72 1sg3A1 PRO 242 HA 0.04 0.06 0.51 -0.51 4.44 4.53 1sg3A1 PRO 242 HB2 0.02 0.01 0.03 -0.04 2.28 2.31 1sg3A1 PRO 242 HB3 0.02 0.01 0.11 -0.04 2.02 2.12 1sg3A1 PRO 242 HG2 0.01 0.01 0.09 -0.04 2.03 2.10 1sg3A1 PRO 242 HG3 0.01 0.10 0.11 -0.04 2.03 2.21 1sg3A1 PRO 242 HD2 0.02 0.07 0.21 -0.04 3.68 3.93 1sg3A1 PRO 242 HD3 0.00 0.13 0.25 -0.04 3.65 3.99 1sg3A1 GLY 243 H 0.05 0.13 0.17 -0.55 8.43 8.23 1sg3A1 GLY 243 HA2 0.03 0.01 0.31 -0.51 4.01 3.85 1sg3A1 GLY 243 HA3 0.03 0.03 0.38 -0.51 4.01 3.94 1sg3A1 HIS 244 H 0.14 0.16 -0.38 -0.55 8.41 7.79 1sg3A1 HIS 244 HA 0.03 0.05 0.51 -0.75 4.63 4.47 1sg3A1 HIS 244 HB2 0.01 -0.05 -0.02 -0.04 3.26 3.16 1sg3A1 HIS 244 HB3 0.00 0.01 0.01 -0.04 3.20 3.18 1sg3A1 HIS 244 HD2 0.01 -0.03 0.05 -0.04 6.97 6.95 1sg3A1 HIS 244 HE1 -0.06 -0.08 -0.08 -0.04 7.75 7.49 1sg3A1 THR 245 H -0.72 0.19 0.24 -0.55 8.28 7.45 1sg3A1 THR 245 HA -0.08 0.20 0.70 -0.75 4.39 4.45 1sg3A1 THR 245 HB 0.04 0.05 0.05 -0.04 4.32 4.42 1sg3A1 THR 245 HG23 -0.00 0.02 -0.39 -0.04 1.22 0.80 1sg3A1 ASP 246 H 0.03 0.73 0.32 -0.55 8.40 8.92 1sg3A1 ASP 246 HA -0.16 0.10 0.85 -0.75 4.63 4.67 1sg3A1 ASP 246 HB2 -0.10 -0.01 0.03 -0.04 2.71 2.59 1sg3A1 ASP 246 HB3 -0.00 -0.01 0.04 -0.04 2.70 2.68 1sg3A1 TRP 247 H -0.54 0.10 0.30 -0.55 7.97 7.28 1sg3A1 TRP 247 HA 0.20 0.34 0.96 -0.75 4.62 5.37 1sg3A1 TRP 247 HB2 -0.09 0.03 -0.05 -0.04 3.23 3.08 1sg3A1 TRP 247 HB3 -0.04 0.06 -0.11 -0.04 3.23 3.10 1sg3A1 TRP 247 HD1 -0.07 0.05 -0.35 -0.04 7.22 6.80 1sg3A1 TRP 247 HE1 -0.06 0.07 -0.06 -0.04 10.20 10.11 1sg3A1 TRP 247 HE3 -0.09 0.04 -0.49 -0.04 7.59 7.01 1sg3A1 TRP 247 HZ2 -0.05 0.06 -0.07 -0.04 7.44 7.33 1sg3A1 TRP 247 HZ3 -0.07 -0.03 -0.34 -0.04 7.13 6.64 1sg3A1 TRP 247 HH2 -0.08 0.05 -0.17 -0.04 7.19 6.95 1sg3A1 ALA 248 H 0.18 0.61 0.35 -0.55 8.40 8.99 1sg3A1 ALA 248 HA -0.07 0.18 1.01 -0.75 4.34 4.71 1sg3A1 ALA 248 HB3 -0.71 0.00 0.02 -0.04 1.41 0.68 1sg3A1 VAL 249 H 0.18 0.58 0.27 -0.55 8.24 8.71 1sg3A1 VAL 249 HA 0.16 0.30 1.18 -0.75 4.13 5.01 1sg3A1 VAL 249 HB 0.21 -0.19 0.21 -0.04 2.12 2.31 1sg3A1 VAL 249 HG13 0.35 0.03 -0.16 -0.04 0.97 1.14 1sg3A1 VAL 249 HG23 0.12 -0.01 -0.15 -0.04 0.95 0.87 1sg3A1 ILE 250 H 0.12 0.66 0.36 -0.55 8.25 8.84 1sg3A1 ILE 250 HA 0.04 0.16 1.04 -0.75 4.18 4.67 1sg3A1 ILE 250 HB 0.04 -0.07 0.03 -0.04 1.89 1.85 1sg3A1 ILE 250 HG12 -0.03 0.06 -0.13 -0.04 1.49 1.35 1sg3A1 ILE 250 HG13 -0.04 -0.01 -0.17 -0.04 1.21 0.94 1sg3A1 ILE 250 HG23 -0.01 0.03 -0.29 -0.04 0.93 0.62 1sg3A1 ILE 250 HD13 -0.04 -0.04 -0.24 -0.04 0.88 0.52 1sg3A1 GLN 251 H 0.02 0.66 0.28 -0.55 8.47 8.88 1sg3A1 GLN 251 HA -0.18 0.11 1.09 -0.75 4.36 4.62 1sg3A1 GLN 251 HB2 0.11 -0.10 0.01 -0.04 2.15 2.13 1sg3A1 GLN 251 HB3 -0.03 0.01 0.21 -0.04 2.02 2.17 1sg3A1 GLN 251 HG2 -0.23 0.28 -0.11 -0.04 2.40 2.29 1sg3A1 GLN 251 HG3 -0.89 -0.07 -0.01 -0.04 2.39 1.37 1sg3A1 GLN 251 HE21 -0.01 0.00 -0.02 -0.04 6.97 6.90 1sg3A1 GLN 251 HE22 -0.08 0.11 -0.03 -0.04 7.69 7.65 1sg3A1 LEU 252 H -0.13 0.23 0.10 -0.55 8.37 8.02 1sg3A1 LEU 252 HA -0.06 0.03 0.39 -0.75 4.35 3.95 1sg3A1 LEU 252 HB2 -0.09 0.02 -0.09 -0.04 1.64 1.44 1sg3A1 LEU 252 HB3 -0.06 0.10 0.01 -0.04 1.64 1.65 1sg3A1 LEU 252 HG -0.05 -0.03 -0.25 -0.04 1.64 1.27 1sg3A1 LEU 252 HD13 -0.04 0.01 -0.24 -0.04 0.93 0.62 1sg3A1 LEU 252 HD23 -0.04 -0.06 -0.35 -0.04 0.89 0.40 1sg3A1 GLY 253 H -0.05 0.33 0.14 -0.55 8.43 8.30 1sg3A1 GLY 253 HA2 -0.05 0.26 0.22 -0.51 4.01 3.94 1sg3A1 GLY 253 HA3 -0.04 0.01 -0.01 -0.51 4.01 3.46 1sg3A1 ARG 254 H -0.06 0.04 -0.83 -0.55 8.46 7.06 1sg3A1 ARG 254 HA -0.03 0.02 0.49 -0.75 4.34 4.06 1sg3A1 ARG 254 HB2 -0.02 0.19 -0.35 -0.04 1.90 1.69 1sg3A1 ARG 254 HB3 -0.02 -0.10 -0.06 -0.04 1.80 1.58 1sg3A1 ARG 254 HG2 -0.00 -0.00 0.10 -0.04 1.67 1.72 1sg3A1 ARG 254 HG3 0.01 -0.06 -0.01 -0.04 1.67 1.57 1sg3A1 ARG 254 HD2 0.00 0.35 -0.37 -0.04 3.22 3.16 1sg3A1 ARG 254 HD3 0.02 -0.10 -0.03 -0.04 3.22 3.07 1sg3A1 GLU 255 H -0.03 0.09 0.09 -0.55 8.60 8.20 1sg3A1 GLU 255 HA -0.05 0.12 0.50 -0.75 4.29 4.11 1sg3A1 GLU 255 HB2 -0.01 -0.05 0.08 -0.04 2.09 2.06 1sg3A1 GLU 255 HB3 -0.02 0.07 -0.04 -0.04 1.99 1.96 1sg3A1 GLU 255 HG2 -0.05 -0.05 -0.01 -0.04 2.34 2.19 1sg3A1 GLU 255 HG3 -0.04 0.01 0.09 -0.04 2.34 2.35 1sg3A1 SER 256 H -0.02 0.49 0.32 -0.55 8.46 8.71 1sg3A1 SER 256 HA 0.04 0.28 0.71 -0.75 4.49 4.76 1sg3A1 SER 256 HB2 0.03 -0.07 0.04 -0.04 3.95 3.91 1sg3A1 SER 256 HB3 -0.01 0.02 0.06 -0.04 3.93 3.96 1sg3A1 SER 257 H 0.12 0.04 0.24 -0.55 8.46 8.31 1sg3A1 SER 257 HA 0.07 0.13 0.61 -0.75 4.49 4.54 1sg3A1 SER 257 HB2 0.08 -0.03 0.03 -0.04 3.95 3.99 1sg3A1 SER 257 HB3 0.07 0.10 -0.11 -0.04 3.93 3.95 1sg3A1 PHE 258 H 0.27 0.16 0.29 -0.55 8.34 8.50 1sg3A1 PHE 258 HA 0.09 0.29 1.04 -0.75 4.62 5.29 1sg3A1 PHE 258 HB2 0.09 0.06 -0.08 -0.04 3.15 3.18 1sg3A1 PHE 258 HB3 0.34 -0.10 0.16 -0.04 3.06 3.42 1sg3A1 PHE 258 HD2 0.39 0.00 -0.22 -0.04 7.28 7.42 1sg3A1 PHE 258 HE2 0.17 0.03 -0.28 -0.04 7.38 7.26 1sg3A1 PHE 258 HZ 0.10 0.00 -0.05 -0.04 7.32 7.32 1sg3A1 ILE 259 H -0.25 0.70 0.25 -0.55 8.25 8.40 1sg3A1 ILE 259 HA -0.20 0.16 0.97 -0.75 4.18 4.35 1sg3A1 ILE 259 HB -0.10 0.01 0.11 -0.04 1.89 1.86 1sg3A1 ILE 259 HG12 -0.04 0.05 -0.16 -0.04 1.49 1.30 1sg3A1 ILE 259 HG13 -0.03 -0.05 -0.20 -0.04 1.21 0.89 1sg3A1 ILE 259 HG23 -0.05 -0.01 -0.31 -0.04 0.93 0.52 1sg3A1 ILE 259 HD13 -0.01 -0.00 -0.15 -0.04 0.88 0.68 1sg3A1 GLU 260 H -0.28 0.45 0.37 -0.55 8.60 8.60 1sg3A1 GLU 260 HA -0.40 -0.01 0.66 -0.75 4.29 3.78 1sg3A1 GLU 260 HB2 -0.01 0.01 0.06 -0.04 2.09 2.11 1sg3A1 GLU 260 HB3 -0.01 0.01 0.12 -0.04 1.99 2.08 1sg3A1 GLU 260 HG2 0.01 -0.01 -0.25 -0.04 2.34 2.05 1sg3A1 GLU 260 HG3 0.09 -0.02 0.02 -0.04 2.34 2.38 1sg3A1 LYS 261 H 0.06 0.32 0.24 -0.55 8.42 8.49 1sg3A1 LYS 261 HA 0.06 0.23 1.10 -0.75 4.32 4.96 1sg3A1 LYS 261 HB2 0.06 0.07 -0.13 -0.04 1.87 1.84 1sg3A1 LYS 261 HB3 0.02 -0.01 -0.19 -0.04 1.79 1.57 1sg3A1 LYS 261 HG2 0.01 -0.03 -0.02 -0.04 1.46 1.38 1sg3A1 LYS 261 HG3 0.23 -0.11 -0.10 -0.04 1.46 1.44 1sg3A1 LYS 261 HD2 -0.12 -0.03 -0.15 -0.04 1.69 1.35 1sg3A1 LYS 261 HD3 -0.02 0.03 -0.20 -0.04 1.68 1.46 1sg3A1 LYS 261 HE2 -0.16 0.02 -0.10 -0.04 2.99 2.72 1sg3A1 LYS 261 HE3 -0.10 0.01 -0.11 -0.04 2.99 2.75 1sg3A1 ILE 262 H 0.16 0.75 0.34 -0.55 8.25 8.95 1sg3A1 ILE 262 HA 0.14 0.24 1.11 -0.75 4.18 4.92 1sg3A1 ILE 262 HB 0.16 0.01 0.12 -0.04 1.89 2.14 1sg3A1 ILE 262 HG12 0.06 0.01 -0.01 -0.04 1.49 1.51 1sg3A1 ILE 262 HG13 0.06 -0.06 -0.29 -0.04 1.21 0.88 1sg3A1 ILE 262 HG23 0.13 0.01 -0.16 -0.04 0.93 0.87 1sg3A1 ILE 262 HD13 0.04 0.00 -0.14 -0.04 0.88 0.74 1sg3A1 ILE 263 H 0.17 0.56 0.30 -0.55 8.25 8.72 1sg3A1 ILE 263 HA 0.15 0.32 1.08 -0.75 4.18 4.97 1sg3A1 ILE 263 HB 0.18 -0.09 0.06 -0.04 1.89 2.00 1sg3A1 ILE 263 HG12 0.07 0.05 -0.18 -0.04 1.49 1.38 1sg3A1 ILE 263 HG13 0.19 -0.08 -0.39 -0.04 1.21 0.88 1sg3A1 ILE 263 HG23 0.10 0.01 -0.36 -0.04 0.93 0.64 1sg3A1 ILE 263 HD13 0.13 0.00 -0.13 -0.04 0.88 0.84 1sg3A1 VAL 264 H 0.19 0.68 0.22 -0.55 8.24 8.77 1sg3A1 VAL 264 HA 0.14 0.25 1.07 -0.75 4.13 4.83 1sg3A1 VAL 264 HB 0.21 -0.01 0.20 -0.04 2.12 2.47 1sg3A1 VAL 264 HG13 0.08 -0.00 -0.11 -0.04 0.97 0.89 1sg3A1 VAL 264 HG23 0.22 0.00 -0.16 -0.04 0.95 0.97 1sg3A1 ASP 265 H 0.12 0.79 0.28 -0.55 8.40 9.04 1sg3A1 ASP 265 HA 0.15 0.25 1.04 -0.75 4.63 5.31 1sg3A1 ASP 265 HB2 0.09 0.01 -0.02 -0.04 2.71 2.75 1sg3A1 ASP 265 HB3 0.11 -0.01 0.17 -0.04 2.70 2.93 1sg3A1 THR 266 H 0.15 0.71 0.31 -0.55 8.28 8.91 1sg3A1 THR 266 HA 0.14 0.07 0.97 -0.75 4.39 4.82 1sg3A1 THR 266 HB 0.15 0.05 0.35 -0.04 4.32 4.83 1sg3A1 THR 266 HG23 0.00 0.04 -0.01 -0.04 1.22 1.21 1sg3A1 ALA 267 H 0.09 0.08 -0.36 -0.55 8.40 7.67 1sg3A1 ALA 267 HA -0.07 -0.05 0.28 -0.75 4.34 3.74 1sg3A1 ALA 267 HB3 -0.15 0.06 -0.05 -0.04 1.41 1.23 1sg3A1 HIS 268 H -0.15 0.12 0.12 -0.55 8.41 7.95 1sg3A1 HIS 268 HA -0.10 0.00 0.27 -0.75 4.63 4.06 1sg3A1 HIS 268 HB2 -0.18 0.39 -0.11 -0.04 3.26 3.32 1sg3A1 HIS 268 HB3 -0.28 -0.19 -0.04 -0.04 3.20 2.65 1sg3A1 HIS 268 HD2 -0.10 -0.05 -0.02 -0.04 6.97 6.76 1sg3A1 HIS 268 HE1 -0.05 0.26 -0.38 -0.04 7.75 7.54 1sg3A1 PHE 269 H 0.24 0.67 -0.40 -0.55 8.34 8.30 1sg3A1 PHE 269 HA 0.11 0.04 0.84 -0.75 4.62 4.85 1sg3A1 PHE 269 HB2 0.12 0.18 0.20 -0.04 3.15 3.62 1sg3A1 PHE 269 HB3 0.18 -0.13 0.00 -0.04 3.06 3.08 1sg3A1 PHE 269 HD2 0.07 0.04 -0.30 -0.04 7.28 7.06 1sg3A1 PHE 269 HE2 0.07 0.02 -0.27 -0.04 7.38 7.16 1sg3A1 PHE 269 HZ 0.08 0.08 -0.26 -0.04 7.32 7.18 1sg3A1 ARG 270 H 0.11 0.19 0.06 -0.55 8.46 8.26 1sg3A1 ARG 270 HA 0.15 0.19 0.86 -0.75 4.34 4.78 1sg3A1 ARG 270 HB2 0.06 -0.00 0.03 -0.04 1.90 1.94 1sg3A1 ARG 270 HB3 0.07 0.06 0.01 -0.04 1.80 1.90 1sg3A1 ARG 270 HG2 0.02 -0.01 -0.27 -0.04 1.67 1.37 1sg3A1 ARG 270 HG3 0.02 0.05 -0.23 -0.04 1.67 1.47 1sg3A1 ARG 270 HD2 0.01 0.01 -0.04 -0.04 3.22 3.16 1sg3A1 ARG 270 HD3 0.01 0.03 -0.05 -0.04 3.22 3.18 1sg3A1 GLY 271 H 0.15 -0.02 0.13 -0.55 8.43 8.16 1sg3A1 GLY 271 HA2 0.11 0.32 0.97 -0.51 4.01 4.91 1sg3A1 GLY 271 HA3 0.06 0.02 0.31 -0.51 4.01 3.89 1sg3A1 ASN 272 H 0.21 -0.10 -0.03 -0.55 8.53 8.06 1sg3A1 ASN 272 HA -0.10 0.32 0.82 -0.75 4.76 5.05 1sg3A1 ASN 272 HB2 0.05 0.05 0.09 -0.04 2.88 3.02 1sg3A1 ASN 272 HB3 0.04 0.03 -0.17 -0.04 2.79 2.65 1sg3A1 ASN 272 HD21 0.42 0.01 -0.11 -0.04 7.03 7.30 1sg3A1 ASN 272 HD22 0.19 0.05 -0.11 -0.04 7.74 7.83 1sg3A1 PHE 273 H 0.10 0.03 -0.21 -0.55 8.34 7.70 1sg3A1 PHE 273 HA -0.03 0.01 0.61 -0.75 4.62 4.46 1sg3A1 PHE 273 HB2 0.02 0.11 0.09 -0.04 3.15 3.33 1sg3A1 PHE 273 HB3 0.15 0.01 0.11 -0.04 3.06 3.29 1sg3A1 PHE 273 HD2 0.03 -0.02 -0.45 -0.04 7.28 6.81 1sg3A1 PHE 273 HE2 0.00 0.26 -0.04 -0.04 7.38 7.56 1sg3A1 PHE 273 HZ 0.00 -0.03 -0.01 -0.04 7.32 7.24 1sg3A1 PRO 274 HA -0.11 0.29 0.51 -0.51 4.44 4.61 1sg3A1 PRO 274 HB2 0.00 0.11 0.04 -0.04 2.28 2.39 1sg3A1 PRO 274 HB3 -0.06 -0.09 -0.08 -0.04 2.02 1.75 1sg3A1 PRO 274 HG2 0.05 0.04 -0.07 -0.04 2.03 2.00 1sg3A1 PRO 274 HG3 -0.02 -0.01 -0.09 -0.04 2.03 1.87 1sg3A1 PRO 274 HD2 0.12 0.16 0.23 -0.04 3.68 4.14 1sg3A1 PRO 274 HD3 -0.11 -0.01 0.09 -0.04 3.65 3.57 1sg3A1 GLN 275 H -0.11 0.41 0.41 -0.55 8.47 8.63 1sg3A1 GLN 275 HA -0.25 0.15 0.74 -0.75 4.36 4.24 1sg3A1 GLN 275 HB2 -0.24 -0.02 0.19 -0.04 2.15 2.04 1sg3A1 GLN 275 HB3 -0.20 0.13 0.27 -0.04 2.02 2.17 1sg3A1 GLN 275 HG2 -1.72 -0.04 -0.15 -0.04 2.40 0.45 1sg3A1 GLN 275 HG3 -0.61 -0.00 0.13 -0.04 2.39 1.87 1sg3A1 GLN 275 HE21 -0.05 -0.03 0.01 -0.04 6.97 6.86 1sg3A1 GLN 275 HE22 -0.20 0.00 0.03 -0.04 7.69 7.49 1sg3A1 PHE 276 H 0.03 0.43 0.32 -0.55 8.34 8.57 1sg3A1 PHE 276 HA 0.05 0.29 0.69 -0.75 4.62 4.90 1sg3A1 PHE 276 HB2 0.01 -0.06 -0.08 -0.04 3.15 2.98 1sg3A1 PHE 276 HB3 0.02 -0.08 -0.01 -0.04 3.06 2.94 1sg3A1 PHE 276 HD2 0.03 -0.03 -0.25 -0.04 7.28 6.99 1sg3A1 PHE 276 HE2 0.03 -0.03 -0.05 -0.04 7.38 7.29 1sg3A1 PHE 276 HZ 0.02 -0.02 -0.04 -0.04 7.32 7.24 1sg3A1 ILE 277 H 0.18 0.35 0.31 -0.55 8.25 8.54 1sg3A1 ILE 277 HA 0.08 0.38 0.84 -0.75 4.18 4.73 1sg3A1 ILE 277 HB 0.05 -0.02 0.11 -0.04 1.89 1.99 1sg3A1 ILE 277 HG12 0.06 -0.02 -0.10 -0.04 1.49 1.39 1sg3A1 ILE 277 HG13 0.06 0.04 0.00 -0.04 1.21 1.27 1sg3A1 ILE 277 HG23 0.04 -0.02 -0.23 -0.04 0.93 0.68 1sg3A1 ILE 277 HD13 -0.12 -0.00 -0.40 -0.04 0.88 0.32 1sg3A1 THR 278 H 0.03 0.37 0.30 -0.55 8.28 8.42 1sg3A1 THR 278 HA -0.08 0.40 0.58 -0.75 4.39 4.54 1sg3A1 THR 278 HB -0.04 0.04 0.10 -0.04 4.32 4.37 1sg3A1 THR 278 HG23 -0.02 -0.01 -0.31 -0.04 1.22 0.84 1sg3A1 VAL 279 H -0.08 0.42 0.35 -0.55 8.24 8.38 1sg3A1 VAL 279 HA 0.02 0.38 1.22 -0.75 4.13 4.99 1sg3A1 VAL 279 HB -0.03 -0.08 0.06 -0.04 2.12 2.03 1sg3A1 VAL 279 HG13 0.05 0.02 -0.09 -0.04 0.97 0.91 1sg3A1 VAL 279 HG23 -0.01 0.00 -0.13 -0.04 0.95 0.76 1sg3A1 GLU 280 H 0.08 0.47 0.36 -0.55 8.60 8.96 1sg3A1 GLU 280 HA 0.11 0.24 1.04 -0.75 4.29 4.93 1sg3A1 GLU 280 HB2 0.03 -0.00 -0.02 -0.04 2.09 2.06 1sg3A1 GLU 280 HB3 0.39 -0.02 -0.07 -0.04 1.99 2.25 1sg3A1 GLU 280 HG2 0.06 -0.02 -0.32 -0.04 2.34 2.02 1sg3A1 GLU 280 HG3 -0.01 -0.05 -0.54 -0.04 2.34 1.71 1sg3A1 GLY 281 H 0.22 0.58 0.37 -0.55 8.43 9.05 1sg3A1 GLY 281 HA2 0.17 0.31 1.10 -0.51 4.01 5.07 1sg3A1 GLY 281 HA3 0.06 0.00 0.29 -0.51 4.01 3.86 1sg3A1 CYS 282 H -0.17 0.55 0.33 -0.55 8.50 8.66 1sg3A1 CYS 282 HA -0.47 0.35 0.84 -0.75 4.58 4.55 1sg3A1 CYS 282 HB2 -2.63 -0.01 -0.30 -0.04 2.97 -0.01 1sg3A1 CYS 282 HB3 -1.38 -0.09 -0.11 -0.04 2.97 1.35 1sg3A1 LEU 283 H -0.27 0.38 0.06 -0.55 8.37 7.99 1sg3A1 LEU 283 HA -0.06 -0.07 0.99 -0.75 4.35 4.46 1sg3A1 LEU 283 HB2 -0.08 0.22 0.08 -0.04 1.64 1.82 1sg3A1 LEU 283 HB3 -0.10 -0.03 0.10 -0.04 1.64 1.57 1sg3A1 LEU 283 HG -0.05 0.17 -0.18 -0.04 1.64 1.54 1sg3A1 LEU 283 HD13 -0.03 -0.03 -0.04 -0.04 0.93 0.79 1sg3A1 LEU 283 HD23 -0.04 -0.00 0.05 -0.04 0.89 0.87 1sg3A1 LYS 284 H 0.01 0.08 -0.00 -0.55 8.42 7.95 1sg3A1 LYS 284 HA -0.06 0.13 0.27 -0.75 4.32 3.90 1sg3A1 LYS 284 HB2 0.10 0.00 0.07 -0.04 1.87 2.00 1sg3A1 LYS 284 HB3 0.00 0.01 0.09 -0.04 1.79 1.86 1sg3A1 LYS 284 HG2 0.03 0.04 0.03 -0.04 1.46 1.51 1sg3A1 LYS 284 HG3 -0.01 -0.00 0.07 -0.04 1.46 1.47 1sg3A1 LYS 284 HD2 -0.04 0.02 0.04 -0.04 1.69 1.67 1sg3A1 LYS 284 HD3 0.09 0.00 -0.01 -0.04 1.68 1.71 1sg3A1 LYS 284 HE2 0.02 0.04 0.00 -0.04 2.99 3.01 1sg3A1 LYS 284 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 1sg3A1 GLY 295 HA2 -0.15 -0.06 0.24 -0.51 4.01 3.53 1sg3A1 GLY 295 HA3 -0.11 -0.07 0.21 -0.51 4.01 3.54 1sg3A1 THR 296 H -0.13 0.11 0.16 -0.55 8.28 7.87 1sg3A1 THR 296 HA -0.03 0.08 0.67 -0.75 4.39 4.36 1sg3A1 THR 296 HB 0.00 0.03 0.07 -0.04 4.32 4.38 1sg3A1 THR 296 HG23 -0.03 -0.01 0.03 -0.04 1.22 1.17 1sg3A1 TRP 297 H 0.22 0.09 0.18 -0.55 7.97 7.91 1sg3A1 TRP 297 HA -0.04 0.34 0.78 -0.75 4.62 4.96 1sg3A1 TRP 297 HB2 -0.07 -0.05 0.04 -0.04 3.23 3.12 1sg3A1 TRP 297 HB3 -0.06 -0.05 -0.11 -0.04 3.23 2.97 1sg3A1 TRP 297 HD1 -0.10 -0.01 -0.01 -0.04 7.22 7.06 1sg3A1 TRP 297 HE1 -0.14 0.01 -0.10 -0.04 10.20 9.93 1sg3A1 TRP 297 HE3 -0.03 -0.07 -0.45 -0.04 7.59 7.00 1sg3A1 TRP 297 HZ2 -0.15 0.00 -0.16 -0.04 7.44 7.09 1sg3A1 TRP 297 HZ3 0.01 -0.01 -0.52 -0.04 7.13 6.56 1sg3A1 TRP 297 HH2 -0.02 0.01 -0.27 -0.04 7.19 6.87 1sg3A1 VAL 298 H 0.16 0.54 0.37 -0.55 8.24 8.76 1sg3A1 VAL 298 HA 0.07 0.14 0.94 -0.75 4.13 4.53 1sg3A1 VAL 298 HB 0.04 -0.04 0.04 -0.04 2.12 2.12 1sg3A1 VAL 298 HG13 0.03 0.05 -0.09 -0.04 0.97 0.93 1sg3A1 VAL 298 HG23 0.00 0.03 -0.20 -0.04 0.95 0.75 1sg3A1 GLU 299 H 0.04 0.14 0.13 -0.55 8.60 8.37 1sg3A1 GLU 299 HA 0.04 0.11 0.55 -0.75 4.29 4.24 1sg3A1 GLU 299 HB2 0.02 -0.01 0.10 -0.04 2.09 2.16 1sg3A1 GLU 299 HB3 0.01 0.03 0.00 -0.04 1.99 1.99 1sg3A1 GLU 299 HG2 -0.01 -0.04 -0.08 -0.04 2.34 2.17 1sg3A1 GLU 299 HG3 -0.01 -0.01 -0.21 -0.04 2.34 2.07 1sg3A1 LEU 300 H 0.02 0.70 0.39 -0.55 8.37 8.93 1sg3A1 LEU 300 HA 0.02 0.18 0.80 -0.75 4.35 4.60 1sg3A1 LEU 300 HB2 0.02 -0.02 -0.18 -0.04 1.64 1.42 1sg3A1 LEU 300 HB3 0.02 -0.02 -0.10 -0.04 1.64 1.50 1sg3A1 LEU 300 HG 0.06 0.06 -0.38 -0.04 1.64 1.33 1sg3A1 LEU 300 HD13 0.05 -0.01 -0.28 -0.04 0.93 0.65 1sg3A1 LEU 300 HD23 0.02 0.02 -0.14 -0.04 0.89 0.75 1sg3A1 VAL 301 H -0.04 0.29 0.20 -0.55 8.24 8.14 1sg3A1 VAL 301 HA -0.10 0.18 0.72 -0.75 4.13 4.17 1sg3A1 VAL 301 HB -0.26 -0.24 0.18 -0.04 2.12 1.77 1sg3A1 VAL 301 HG13 -0.96 0.08 -0.06 -0.04 0.97 -0.01 1sg3A1 VAL 301 HG23 -0.11 0.02 -0.25 -0.04 0.95 0.57 1sg3A1 GLY 302 H -0.05 0.15 0.02 -0.55 8.43 8.01 1sg3A1 GLY 302 HA2 -0.04 0.01 0.48 -0.51 4.01 3.95 1sg3A1 GLY 302 HA3 -0.03 0.04 0.33 -0.51 4.01 3.84 1sg3A1 LYS 303 H -0.06 0.02 0.13 -0.55 8.42 7.95 1sg3A1 LYS 303 HA -0.02 0.14 0.35 -0.75 4.32 4.03 1sg3A1 LYS 303 HB2 -0.13 -0.04 0.11 -0.04 1.87 1.76 1sg3A1 LYS 303 HB3 -0.27 0.01 -0.07 -0.04 1.79 1.43 1sg3A1 LYS 303 HG2 -0.20 0.02 -0.05 -0.04 1.46 1.20 1sg3A1 LYS 303 HG3 -0.10 -0.04 0.04 -0.04 1.46 1.32 1sg3A1 LYS 303 HD2 -0.31 0.01 -0.03 -0.04 1.69 1.32 1sg3A1 LYS 303 HD3 -0.16 0.01 -0.03 -0.04 1.68 1.46 1sg3A1 LYS 303 HE2 -0.08 -0.01 0.02 -0.04 2.99 2.87 1sg3A1 LYS 303 HE3 -0.10 -0.02 0.04 -0.04 2.99 2.86 1sg3A1 SER 304 H 0.12 0.22 0.33 -0.55 8.46 8.58 1sg3A1 SER 304 HA 0.17 0.07 0.87 -0.75 4.49 4.84 1sg3A1 SER 304 HB2 0.14 -0.07 0.07 -0.04 3.95 4.05 1sg3A1 SER 304 HB3 0.32 0.01 0.02 -0.04 3.93 4.23 1sg3A1 LYS 305 H 0.28 0.09 0.14 -0.55 8.42 8.38 1sg3A1 LYS 305 HA 0.15 0.27 0.68 -0.75 4.32 4.66 1sg3A1 LYS 305 HB2 0.29 -0.07 0.17 -0.04 1.87 2.22 1sg3A1 LYS 305 HB3 0.16 -0.06 0.12 -0.04 1.79 1.97 1sg3A1 LYS 305 HG2 0.04 0.14 -0.02 -0.04 1.46 1.57 1sg3A1 LYS 305 HG3 -0.18 0.10 0.17 -0.04 1.46 1.50 1sg3A1 LYS 305 HD2 0.08 -0.05 -0.00 -0.04 1.69 1.67 1sg3A1 LYS 305 HD3 0.03 0.00 0.02 -0.04 1.68 1.69 1sg3A1 LYS 305 HE2 0.11 0.01 0.03 -0.04 2.99 3.10 1sg3A1 LYS 305 HE3 0.21 -0.03 0.04 -0.04 2.99 3.17 1sg3A1 THR 306 H 0.03 0.42 0.13 -0.55 8.28 8.32 1sg3A1 THR 306 HA 0.17 0.10 0.89 -0.75 4.39 4.79 1sg3A1 THR 306 HB -0.19 0.03 -0.00 -0.04 4.32 4.11 1sg3A1 THR 306 HG23 -0.16 0.01 -0.14 -0.04 1.22 0.88 1sg3A1 GLY 307 H 1.15 0.06 0.12 -0.55 8.43 9.22 1sg3A1 GLY 307 HA2 -0.09 0.24 0.86 -0.51 4.01 4.50 1sg3A1 GLY 307 HA3 -0.05 -0.01 0.28 -0.51 4.01 3.72 1sg3A1 PRO 308 HA -0.78 0.21 0.82 -0.51 4.44 4.18 1sg3A1 PRO 308 HB2 -0.18 -0.07 0.11 -0.04 2.28 2.10 1sg3A1 PRO 308 HB3 -0.73 0.09 0.18 -0.04 2.02 1.52 1sg3A1 PRO 308 HG2 -0.19 -0.02 0.12 -0.04 2.03 1.90 1sg3A1 PRO 308 HG3 -0.10 0.06 0.12 -0.04 2.03 2.07 1sg3A1 PRO 308 HD2 -0.24 0.05 0.22 -0.04 3.68 3.68 1sg3A1 PRO 308 HD3 -0.53 0.19 0.18 -0.04 3.65 3.45 1sg3A1 ASP 309 H -0.05 0.49 0.17 -0.55 8.40 8.47 1sg3A1 ASP 309 HA -0.02 -0.07 0.04 -0.75 4.63 3.83 1sg3A1 ASP 309 HB2 -0.04 -0.03 -0.21 -0.04 2.71 2.38 1sg3A1 ASP 309 HB3 -0.08 0.19 -0.10 -0.04 2.70 2.68 1sg3A1 LYS 310 H 0.02 0.17 -0.34 -0.55 8.42 7.71 1sg3A1 LYS 310 HA -0.09 0.24 1.01 -0.75 4.32 4.73 1sg3A1 LYS 310 HB2 -0.22 0.13 -0.31 -0.04 1.87 1.43 1sg3A1 LYS 310 HB3 -0.60 -0.03 -0.24 -0.04 1.79 0.88 1sg3A1 LYS 310 HG2 -0.26 0.00 -0.08 -0.04 1.46 1.07 1sg3A1 LYS 310 HG3 -0.20 -0.09 0.02 -0.04 1.46 1.15 1sg3A1 LYS 310 HD2 -0.11 0.11 -0.00 -0.04 1.69 1.64 1sg3A1 LYS 310 HD3 -0.14 0.14 -0.17 -0.04 1.68 1.48 1sg3A1 LYS 310 HE2 -0.12 -0.02 -0.03 -0.04 2.99 2.79 1sg3A1 LYS 310 HE3 -0.09 -0.03 0.00 -0.04 2.99 2.82 1sg3A1 GLU 311 H -0.10 0.23 0.06 -0.55 8.60 8.24 1sg3A1 GLU 311 HA 0.08 0.12 0.75 -0.75 4.29 4.49 1sg3A1 GLU 311 HB2 -0.04 0.01 0.17 -0.04 2.09 2.18 1sg3A1 GLU 311 HB3 0.00 0.02 -0.04 -0.04 1.99 1.93 1sg3A1 GLU 311 HG2 0.04 -0.00 -0.08 -0.04 2.34 2.25 1sg3A1 GLU 311 HG3 -0.01 -0.02 -0.08 -0.04 2.34 2.19 1sg3A1 HIS 312 H 0.39 0.58 0.12 -0.55 8.41 8.96 1sg3A1 HIS 312 HA -0.17 0.04 0.54 -0.75 4.63 4.29 1sg3A1 HIS 312 HB2 0.03 -0.01 0.24 -0.04 3.26 3.48 1sg3A1 HIS 312 HB3 -0.25 0.05 0.02 -0.04 3.20 2.98 1sg3A1 HIS 312 HD2 0.04 0.16 0.06 -0.04 6.97 7.18 1sg3A1 HIS 312 HE1 -0.07 0.09 0.03 -0.04 7.75 7.75 1sg3A1 VAL 313 H -0.22 0.18 0.22 -0.55 8.24 7.87 1sg3A1 VAL 313 HA -0.09 0.17 0.96 -0.75 4.13 4.42 1sg3A1 VAL 313 HB -0.10 -0.01 0.11 -0.04 2.12 2.07 1sg3A1 VAL 313 HG13 -0.03 -0.02 -0.23 -0.04 0.97 0.66 1sg3A1 VAL 313 HG23 -0.06 0.04 -0.08 -0.04 0.95 0.81 1sg3A1 TYR 314 H 0.09 0.73 0.31 -0.55 8.29 8.87 1sg3A1 TYR 314 HA 0.04 0.16 0.99 -0.75 4.56 5.00 1sg3A1 TYR 314 HB2 0.05 -0.04 0.21 -0.04 3.06 3.24 1sg3A1 TYR 314 HB3 0.05 0.07 -0.01 -0.04 2.98 3.05 1sg3A1 TYR 314 HD2 0.07 0.06 -0.05 -0.04 7.15 7.19 1sg3A1 TYR 314 HE2 0.08 -0.01 -0.08 -0.04 6.85 6.81 1sg3A1 GLU 315 H 0.09 0.20 0.14 -0.55 8.60 8.48 1sg3A1 GLU 315 HA 0.05 0.04 0.68 -0.75 4.29 4.31 1sg3A1 GLU 315 HB2 0.06 0.02 0.17 -0.04 2.09 2.29 1sg3A1 GLU 315 HB3 0.05 0.03 0.02 -0.04 1.99 2.04 1sg3A1 GLU 315 HG2 0.02 -0.01 0.00 -0.04 2.34 2.31 1sg3A1 GLU 315 HG3 0.02 0.01 0.02 -0.04 2.34 2.35 1sg3A1 ILE 316 H 0.03 0.69 0.51 -0.55 8.25 8.93 1sg3A1 ILE 316 HA 0.05 0.15 0.76 -0.75 4.18 4.38 1sg3A1 ILE 316 HB -0.05 0.20 0.04 -0.04 1.89 2.03 1sg3A1 ILE 316 HG12 0.06 -0.01 -0.10 -0.04 1.49 1.41 1sg3A1 ILE 316 HG13 0.02 -0.08 -0.16 -0.04 1.21 0.95 1sg3A1 ILE 316 HG23 0.00 -0.05 -0.07 -0.04 0.93 0.77 1sg3A1 ILE 316 HD13 0.05 -0.00 -0.13 -0.04 0.88 0.75 1sg3A1 ARG 317 H -0.06 0.40 0.46 -0.55 8.46 8.71 1sg3A1 ARG 317 HA 0.15 -0.06 0.36 -0.75 4.34 4.03 1sg3A1 ARG 317 HB2 0.12 0.19 -0.14 -0.04 1.90 2.03 1sg3A1 ARG 317 HB3 0.22 -0.05 0.21 -0.04 1.80 2.14 1sg3A1 ARG 317 HG2 0.09 -0.03 -0.13 -0.04 1.67 1.56 1sg3A1 ARG 317 HG3 0.11 -0.01 -0.05 -0.04 1.67 1.68 1sg3A1 ARG 317 HD2 0.36 -0.00 0.04 -0.04 3.22 3.58 1sg3A1 ARG 317 HD3 0.23 -0.03 0.10 -0.04 3.22 3.48 1sg3A1 LYS 318 H -0.06 0.31 -0.09 -0.55 8.42 8.02 1sg3A1 LYS 318 HA 0.18 0.19 0.96 -0.75 4.32 4.89 1sg3A1 LYS 318 HB2 0.04 -0.07 -0.08 -0.04 1.87 1.71 1sg3A1 LYS 318 HB3 0.07 0.00 -0.01 -0.04 1.79 1.81 1sg3A1 LYS 318 HG2 0.05 0.26 -0.27 -0.04 1.46 1.45 1sg3A1 LYS 318 HG3 0.05 -0.04 -0.04 -0.04 1.46 1.38 1sg3A1 LYS 318 HD2 0.07 -0.10 0.04 -0.04 1.69 1.65 1sg3A1 LYS 318 HD3 0.10 0.24 -0.15 -0.04 1.68 1.83 1sg3A1 LYS 318 HE2 0.06 0.17 0.04 -0.04 2.99 3.21 1sg3A1 LYS 318 HE3 0.05 -0.08 0.01 -0.04 2.99 2.93 1sg3A1 SER 319 H 0.15 0.19 0.16 -0.55 8.46 8.41 1sg3A1 SER 319 HA 0.26 0.19 1.09 -0.75 4.49 5.28 1sg3A1 SER 319 HB2 0.11 0.07 0.07 -0.04 3.95 4.16 1sg3A1 SER 319 HB3 0.18 -0.05 0.06 -0.04 3.93 4.08 1sg3A1 ILE 320 H 0.09 0.42 0.05 -0.55 8.25 8.26 1sg3A1 ILE 320 HA 0.03 0.11 0.56 -0.75 4.18 4.13 1sg3A1 ILE 320 HB 0.01 -0.02 -0.28 -0.04 1.89 1.56 1sg3A1 ILE 320 HG12 0.02 -0.06 -0.18 -0.04 1.49 1.23 1sg3A1 ILE 320 HG13 0.02 0.01 -0.24 -0.04 1.21 0.96 1sg3A1 ILE 320 HG23 0.02 0.04 -0.12 -0.04 0.93 0.84 1sg3A1 ILE 320 HD13 0.04 -0.07 -0.70 -0.04 0.88 0.11 1sg3A1 ARG 321 H 0.01 0.16 -0.03 -0.55 8.46 8.05 1sg3A1 ARG 321 HA 0.01 0.52 0.74 -0.75 4.34 4.85 1sg3A1 ARG 321 HB2 -0.01 -0.04 0.21 -0.04 1.90 2.01 1sg3A1 ARG 321 HB3 -0.01 0.06 0.09 -0.04 1.80 1.90 1sg3A1 ARG 321 HG2 0.02 0.07 -0.04 -0.04 1.67 1.67 1sg3A1 ARG 321 HG3 0.01 -0.07 -0.00 -0.04 1.67 1.56 1sg3A1 ARG 321 HD2 -0.01 -0.00 0.03 -0.04 3.22 3.19 1sg3A1 ARG 321 HD3 0.00 0.03 0.00 -0.04 3.22 3.21 1sg3A1 VAL 322 H -0.01 0.23 -0.20 -0.55 8.24 7.72 1sg3A1 VAL 322 HA -0.05 0.23 0.78 -0.75 4.13 4.33 1sg3A1 VAL 322 HB -0.02 0.09 -0.05 -0.04 2.12 2.10 1sg3A1 VAL 322 HG13 -0.03 -0.02 -0.23 -0.04 0.97 0.66 1sg3A1 VAL 322 HG23 -0.00 -0.01 -0.14 -0.04 0.95 0.75 1sg3A1 SER 323 H -0.05 0.59 0.50 -0.55 8.46 8.95 1sg3A1 SER 323 HA -0.13 0.16 0.89 -0.75 4.49 4.65 1sg3A1 SER 323 HB2 -0.26 0.08 0.07 -0.04 3.95 3.81 1sg3A1 SER 323 HB3 -0.07 0.01 0.04 -0.04 3.93 3.87 1sg3A1 HIS 324 H -0.01 0.34 0.36 -0.55 8.41 8.57 1sg3A1 HIS 324 HA 0.02 0.25 1.18 -0.75 4.63 5.32 1sg3A1 HIS 324 HB2 -0.22 -0.09 -0.01 -0.04 3.26 2.90 1sg3A1 HIS 324 HB3 0.12 0.08 -0.00 -0.04 3.20 3.35 1sg3A1 HIS 324 HD2 0.05 0.02 -0.18 -0.04 6.97 6.81 1sg3A1 HIS 324 HE1 -0.05 -0.00 -0.09 -0.04 7.75 7.56 1sg3A1 VAL 325 H 0.18 0.80 0.41 -0.55 8.24 9.07 1sg3A1 VAL 325 HA 0.24 0.32 1.03 -0.75 4.13 4.96 1sg3A1 VAL 325 HB 0.08 -0.05 0.03 -0.04 2.12 2.13 1sg3A1 VAL 325 HG13 0.08 0.01 -0.07 -0.04 0.97 0.95 1sg3A1 VAL 325 HG23 0.04 -0.01 -0.26 -0.04 0.95 0.69 1sg3A1 LYS 326 H 0.22 0.46 0.28 -0.55 8.42 8.82 1sg3A1 LYS 326 HA 0.09 0.37 1.15 -0.75 4.32 5.18 1sg3A1 LYS 326 HB2 -0.39 0.01 -0.17 -0.04 1.87 1.29 1sg3A1 LYS 326 HB3 -0.29 -0.08 0.02 -0.04 1.79 1.40 1sg3A1 LYS 326 HG2 -0.08 0.07 -0.46 -0.04 1.46 0.95 1sg3A1 LYS 326 HG3 -0.12 -0.03 -0.23 -0.04 1.46 1.04 1sg3A1 LYS 326 HD2 -0.64 -0.03 -0.20 -0.04 1.69 0.79 1sg3A1 LYS 326 HD3 -0.58 -0.01 -0.21 -0.04 1.68 0.84 1sg3A1 LYS 326 HE2 -1.09 -0.01 -0.18 -0.04 2.99 1.67 1sg3A1 LYS 326 HE3 -2.56 0.00 -0.18 -0.04 2.99 0.21 1sg3A1 LEU 327 H 0.06 0.51 0.33 -0.55 8.37 8.73 1sg3A1 LEU 327 HA 0.07 0.19 0.90 -0.75 4.35 4.75 1sg3A1 LEU 327 HB2 0.07 0.00 0.02 -0.04 1.64 1.69 1sg3A1 LEU 327 HB3 0.06 -0.04 0.15 -0.04 1.64 1.77 1sg3A1 LEU 327 HG 0.23 -0.02 -0.35 -0.04 1.64 1.47 1sg3A1 LEU 327 HD13 0.09 0.01 -0.05 -0.04 0.93 0.94 1sg3A1 LEU 327 HD23 0.17 -0.00 -0.13 -0.04 0.89 0.89 1sg3A1 THR 328 H 0.08 0.45 0.33 -0.55 8.28 8.59 1sg3A1 THR 328 HA 0.24 0.27 1.18 -0.75 4.39 5.33 1sg3A1 THR 328 HB 0.04 -0.02 0.13 -0.04 4.32 4.43 1sg3A1 THR 328 HG23 0.08 -0.00 -0.24 -0.04 1.22 1.02 1sg3A1 ILE 329 H 0.18 0.83 0.30 -0.55 8.25 9.01 1sg3A1 ILE 329 HA 0.06 0.18 0.75 -0.75 4.18 4.42 1sg3A1 ILE 329 HB -0.08 -0.09 -0.03 -0.04 1.89 1.66 1sg3A1 ILE 329 HG12 0.38 -0.01 -0.25 -0.04 1.49 1.57 1sg3A1 ILE 329 HG13 -0.31 0.03 -0.23 -0.04 1.21 0.65 1sg3A1 ILE 329 HG23 -0.15 0.01 -0.38 -0.04 0.93 0.37 1sg3A1 ILE 329 HD13 0.17 0.02 -0.34 -0.04 0.88 0.70 1sg3A1 ILE 330 H 0.06 0.60 0.29 -0.55 8.25 8.65 1sg3A1 ILE 330 HA 0.05 0.21 0.95 -0.75 4.18 4.64 1sg3A1 ILE 330 HB 0.23 -0.05 0.01 -0.04 1.89 2.04 1sg3A1 ILE 330 HG12 0.05 0.08 -0.19 -0.04 1.49 1.39 1sg3A1 ILE 330 HG13 0.08 -0.11 -0.91 -0.04 1.21 0.22 1sg3A1 ILE 330 HG23 0.14 0.05 -0.09 -0.04 0.93 0.98 1sg3A1 ILE 330 HD13 0.05 -0.02 -0.26 -0.04 0.88 0.61 1sg3A1 PRO 331 HA 0.08 0.32 0.45 -0.51 4.44 4.77 1sg3A1 PRO 331 HB2 0.11 -0.00 -0.05 -0.04 2.28 2.29 1sg3A1 PRO 331 HB3 0.08 -0.01 0.09 -0.04 2.02 2.13 1sg3A1 PRO 331 HG2 -0.00 0.04 -0.05 -0.04 2.03 1.97 1sg3A1 PRO 331 HG3 0.00 0.04 0.04 -0.04 2.03 2.07 1sg3A1 PRO 331 HD2 -0.05 0.13 0.58 -0.04 3.68 4.30 1sg3A1 PRO 331 HD3 0.03 0.06 0.08 -0.04 3.65 3.79 1sg3A1 ASP 332 H -0.02 0.39 -0.25 -0.55 8.40 7.97 1sg3A1 ASP 332 HA -0.08 0.02 0.17 -0.75 4.63 3.98 1sg3A1 ASP 332 HB2 -0.09 0.07 0.07 -0.04 2.71 2.72 1sg3A1 ASP 332 HB3 0.08 0.15 0.04 -0.04 2.70 2.93 1sg3A1 GLY 333 H -0.24 0.19 0.15 -0.55 8.43 7.99 1sg3A1 GLY 333 HA2 -0.13 0.21 0.27 -0.51 4.01 3.85 1sg3A1 GLY 333 HA3 -0.16 0.10 0.63 -0.51 4.01 4.07 1sg3A1 GLY 334 H -0.19 0.22 0.29 -0.55 8.43 8.19 1sg3A1 GLY 334 HA2 -0.68 0.34 1.18 -0.51 4.01 4.34 1sg3A1 GLY 334 HA3 -1.13 -0.07 0.26 -0.51 4.01 2.56 1sg3A1 VAL 335 H -0.51 0.70 0.32 -0.55 8.24 8.20 1sg3A1 VAL 335 HA -0.21 0.15 1.00 -0.75 4.13 4.31 1sg3A1 VAL 335 HB 0.23 -0.03 -0.03 -0.04 2.12 2.26 1sg3A1 VAL 335 HG13 0.10 -0.01 -0.15 -0.04 0.97 0.87 1sg3A1 VAL 335 HG23 -0.02 -0.01 -0.28 -0.04 0.95 0.59 1sg3A1 LYS 336 H 0.11 0.56 0.44 -0.55 8.42 8.98 1sg3A1 LYS 336 HA 0.29 0.04 0.76 -0.75 4.32 4.65 1sg3A1 LYS 336 HB2 0.29 -0.03 -0.03 -0.04 1.87 2.05 1sg3A1 LYS 336 HB3 0.16 -0.08 0.04 -0.04 1.79 1.87 1sg3A1 LYS 336 HG2 0.17 0.17 -0.06 -0.04 1.46 1.70 1sg3A1 LYS 336 HG3 0.20 0.06 -0.15 -0.04 1.46 1.52 1sg3A1 LYS 336 HD2 0.45 -0.11 -0.13 -0.04 1.69 1.85 1sg3A1 LYS 336 HD3 0.42 0.20 -0.17 -0.04 1.68 2.09 1sg3A1 LYS 336 HE2 0.21 -0.00 -0.28 -0.04 2.99 2.89 1sg3A1 LYS 336 HE3 0.20 0.02 -0.13 -0.04 2.99 3.05 1sg3A1 ARG 337 H 0.13 0.35 0.34 -0.55 8.46 8.72 1sg3A1 ARG 337 HA 0.11 0.16 0.86 -0.75 4.34 4.71 1sg3A1 ARG 337 HB2 0.11 -0.23 -0.04 -0.04 1.90 1.70 1sg3A1 ARG 337 HB3 0.10 0.18 0.09 -0.04 1.80 2.13 1sg3A1 ARG 337 HG2 0.13 -0.18 -0.91 -0.04 1.67 0.67 1sg3A1 ARG 337 HG3 0.11 -0.03 -0.12 -0.04 1.67 1.59 1sg3A1 ARG 337 HD2 0.12 0.07 0.02 -0.04 3.22 3.39 1sg3A1 ARG 337 HD3 0.11 0.25 0.21 -0.04 3.22 3.75 1sg3A1 ILE 338 H 0.07 0.57 0.24 -0.55 8.25 8.59 1sg3A1 ILE 338 HA 0.10 0.31 1.07 -0.75 4.18 4.90 1sg3A1 ILE 338 HB 0.08 -0.04 -0.06 -0.04 1.89 1.82 1sg3A1 ILE 338 HG12 0.06 -0.03 -0.23 -0.04 1.49 1.24 1sg3A1 ILE 338 HG13 0.09 0.12 0.05 -0.04 1.21 1.43 1sg3A1 ILE 338 HG23 0.03 -0.02 -0.07 -0.04 0.93 0.83 1sg3A1 ILE 338 HD13 0.06 -0.03 -0.11 -0.04 0.88 0.76 1sg3A1 ARG 339 H 0.10 0.73 0.39 -0.55 8.46 9.13 1sg3A1 ARG 339 HA -0.04 0.19 0.87 -0.75 4.34 4.61 1sg3A1 ARG 339 HB2 0.21 -0.12 0.04 -0.04 1.90 1.99 1sg3A1 ARG 339 HB3 -0.02 -0.04 0.02 -0.04 1.80 1.72 1sg3A1 ARG 339 HG2 0.12 -0.00 -0.22 -0.04 1.67 1.53 1sg3A1 ARG 339 HG3 0.21 -0.01 -0.10 -0.04 1.67 1.72 1sg3A1 ARG 339 HD2 -0.03 -0.07 -0.06 -0.04 3.22 3.02 1sg3A1 ARG 339 HD3 0.06 0.23 -0.43 -0.04 3.22 3.04 1sg3A1 VAL 340 H -0.24 0.07 0.04 -0.55 8.24 7.55 1sg3A1 VAL 340 HA 0.03 0.28 1.01 -0.75 4.13 4.70 1sg3A1 VAL 340 HB -0.08 -0.13 0.12 -0.04 2.12 1.99 1sg3A1 VAL 340 HG13 -0.02 0.02 -0.14 -0.04 0.97 0.80 1sg3A1 VAL 340 HG23 0.01 0.02 -0.35 -0.04 0.95 0.59 1sg3A1 TRP 341 H 0.26 0.53 0.22 -0.55 7.97 8.44 1sg3A1 TRP 341 HA -0.09 0.21 0.70 -0.75 4.62 4.68 1sg3A1 TRP 341 HB2 -0.08 -0.07 0.20 -0.04 3.23 3.24 1sg3A1 TRP 341 HB3 -0.12 0.06 -0.02 -0.04 3.23 3.11 1sg3A1 TRP 341 HD1 -0.04 0.03 -0.11 -0.04 7.22 7.05 1sg3A1 TRP 341 HE1 -0.06 0.02 -0.08 -0.04 10.20 10.03 1sg3A1 TRP 341 HE3 -0.12 0.06 -0.28 -0.04 7.59 7.21 1sg3A1 TRP 341 HZ2 -0.13 0.02 -0.03 -0.04 7.44 7.25 1sg3A1 TRP 341 HZ3 -0.08 0.24 -0.04 -0.04 7.13 7.20 1sg3A1 TRP 341 HH2 -0.11 0.04 0.00 -0.04 7.19 7.08 1sg3A1 GLY 342 H -0.06 0.55 0.45 -0.55 8.43 8.83 1sg3A1 GLY 342 HA2 -0.17 -0.09 0.54 -0.51 4.01 3.78 1sg3A1 GLY 342 HA3 -0.08 0.17 0.72 -0.51 4.01 4.31 1sg3A1 TYR 343 H 0.27 0.46 0.35 -0.55 8.29 8.82 1sg3A1 TYR 343 HA 0.08 0.27 0.86 -0.75 4.56 5.02 1sg3A1 TYR 343 HB2 0.15 -0.09 0.17 -0.04 3.06 3.25 1sg3A1 TYR 343 HB3 0.09 0.09 0.11 -0.04 2.98 3.23 1sg3A1 TYR 343 HD2 0.31 0.03 0.05 -0.04 7.15 7.50 1sg3A1 TYR 343 HE2 0.35 0.03 -0.03 -0.04 6.85 7.16