============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 48 rings ring int. center anis. iso. TYR 23 0.840 15.160 -32.307 9.406 -99.200 -91.000 TRP 24 1.040 21.227 -33.165 4.026 -99.200 -91.000 TRP6 24 1.020 22.958 -32.608 5.524 -99.200 -91.000 PHE 41 1.000 31.053 -26.757 27.129 -99.200 -91.000 TYR 71 0.840 12.302 -21.782 -5.574 -99.200 -91.000 TRP 74 1.040 6.846 -22.967 0.262 -99.200 -91.000 TRP6 74 1.020 5.093 -23.762 1.633 -99.200 -91.000 TYR 117 0.840 6.802 -13.037 28.474 -99.200 -91.000 TRP 123 1.040 2.754 -19.593 19.673 -99.200 -91.000 TRP6 123 1.020 0.788 -18.334 19.286 -99.200 -91.000 TYR 128 0.840 2.694 -9.879 10.768 -99.200 -91.000 TYR 129 0.840 6.483 -12.233 8.322 -99.200 -91.000 HIS 140 0.900 -3.793 -3.438 -14.859 -99.200 -91.000 PHE 148 1.000 -2.055 -5.172 -19.589 -99.200 -91.000 TYR 150 0.840 1.641 -9.109 -15.878 -99.200 -91.000 TRP 165 1.040 26.009 -16.777 21.089 -99.200 -91.000 TRP6 165 1.020 25.603 -15.564 23.062 -99.200 -91.000 TYR 167 0.840 16.293 -13.169 22.602 -99.200 -91.000 PHE 169 1.000 11.272 -23.103 18.228 -99.200 -91.000 TRP 174 1.040 11.240 -13.327 15.222 -99.200 -91.000 TRP6 174 1.020 12.150 -11.488 16.378 -99.200 -91.000 PHE 188 1.000 17.129 -23.322 10.835 -99.200 -91.000 PHE 205 1.000 8.170 -23.945 9.435 -99.200 -91.000 HIS 206 0.900 10.605 -31.274 6.482 -99.200 -91.000 HIS 230 0.900 32.981 -18.059 -0.179 -99.200 -91.000 HIS 231 0.900 25.678 -24.299 -3.057 -99.200 -91.000 PHE 239 1.000 26.456 -12.558 10.575 -99.200 -91.000 HIS 259 0.900 18.271 -10.189 -3.730 -99.200 -91.000 PHE 273 1.000 15.534 14.469 27.806 -99.200 -91.000 PHE 290 1.000 21.168 -5.293 34.654 -99.200 -91.000 PHE 304 1.000 24.338 9.133 26.884 -99.200 -91.000 PHE 313 1.000 18.655 5.461 36.361 -99.200 -91.000 PHE 351 1.000 34.456 -5.610 26.660 -99.200 -91.000 TYR 380 0.840 29.894 -22.099 31.156 -99.200 -91.000 PHE 381 1.000 24.888 -19.667 37.453 -99.200 -91.000 PHE 402 1.000 25.353 -10.082 22.665 -99.200 -91.000 PHE 411 1.000 20.339 14.144 29.634 -99.200 -91.000 PHE 426 1.000 28.341 -0.861 17.805 -99.200 -91.000 PHE 433 1.000 11.562 5.086 30.311 -99.200 -91.000 HIS 441 0.900 5.462 11.788 19.394 -99.200 -91.000 TYR 453 0.840 12.415 -0.447 22.288 -99.200 -91.000 TYR 457 0.840 15.772 0.004 25.469 -99.200 -91.000 PHE 466 1.000 15.400 -5.725 15.633 -99.200 -91.000 TYR 469 0.840 17.943 4.456 10.877 -99.200 -91.000 PHE 474 1.000 23.011 -4.102 4.320 -99.200 -91.000 TYR 485 0.840 14.475 -5.601 3.341 -99.200 -91.000 TYR 486 0.840 13.606 -13.411 4.106 -99.200 -91.000 PHE 503 1.000 16.993 0.692 -34.936 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a4sC1 ALA 1 HA -0.01 0.00 0.18 -0.75 4.34 3.76 1a4sC1 ALA 1 HB3 -0.00 0.03 0.01 -0.04 1.41 1.41 1a4sC1 GLN 2 H -0.01 0.21 0.10 -0.55 8.47 8.23 1a4sC1 GLN 2 HA -0.01 0.12 0.61 -0.75 4.36 4.33 1a4sC1 GLN 2 HB2 -0.01 0.04 0.08 -0.04 2.15 2.23 1a4sC1 GLN 2 HB3 -0.01 0.04 0.12 -0.04 2.02 2.13 1a4sC1 GLN 2 HG2 -0.01 0.03 -0.09 -0.04 2.40 2.29 1a4sC1 GLN 2 HG3 -0.01 0.05 0.02 -0.04 2.39 2.41 1a4sC1 GLN 2 HE21 -0.01 0.08 0.07 -0.04 6.97 7.07 1a4sC1 GLN 2 HE22 -0.01 0.01 0.06 -0.04 7.69 7.71 1a4sC1 LEU 3 H -0.01 0.16 -0.03 -0.55 8.37 7.94 1a4sC1 LEU 3 HA -0.01 0.10 0.36 -0.75 4.35 4.05 1a4sC1 LEU 3 HB2 -0.01 -0.02 0.11 -0.04 1.64 1.68 1a4sC1 LEU 3 HB3 -0.01 0.02 0.07 -0.04 1.64 1.68 1a4sC1 LEU 3 HG -0.01 0.02 -0.19 -0.04 1.64 1.42 1a4sC1 LEU 3 HD13 -0.01 0.01 0.03 -0.04 0.93 0.92 1a4sC1 LEU 3 HD23 -0.00 -0.02 -0.04 -0.04 0.89 0.79 1a4sC1 VAL 4 H -0.01 0.11 -0.38 -0.55 8.24 7.41 1a4sC1 VAL 4 HA -0.02 0.03 0.16 -0.75 4.13 3.55 1a4sC1 VAL 4 HB -0.02 0.12 0.07 -0.04 2.12 2.25 1a4sC1 VAL 4 HG13 -0.04 -0.00 -0.18 -0.04 0.97 0.71 1a4sC1 VAL 4 HG23 -0.02 -0.01 -0.04 -0.04 0.95 0.84 1a4sC1 ASP 5 H -0.01 0.49 -0.23 -0.55 8.40 8.09 1a4sC1 ASP 5 HA -0.02 0.01 0.39 -0.75 4.63 4.26 1a4sC1 ASP 5 HB2 -0.01 0.06 0.18 -0.04 2.71 2.90 1a4sC1 ASP 5 HB3 -0.01 -0.04 0.06 -0.04 2.70 2.67 1a4sC1 SER 6 H -0.01 0.37 -0.39 -0.55 8.46 7.88 1a4sC1 SER 6 HA -0.01 0.05 0.48 -0.75 4.49 4.26 1a4sC1 SER 6 HB2 -0.01 -0.07 0.09 -0.04 3.95 3.92 1a4sC1 SER 6 HB3 -0.01 0.11 0.09 -0.04 3.93 4.08 1a4sC1 MET 7 H -0.02 0.46 -0.37 -0.55 8.47 7.99 1a4sC1 MET 7 HA -0.01 -0.05 -0.03 -0.75 4.52 3.67 1a4sC1 MET 7 HB2 -0.02 0.14 0.19 -0.04 2.15 2.41 1a4sC1 MET 7 HB3 -0.02 -0.08 0.01 -0.04 2.03 1.90 1a4sC1 MET 7 HG2 -0.02 0.16 0.06 -0.04 2.63 2.79 1a4sC1 MET 7 HG3 -0.03 0.13 0.10 -0.04 2.56 2.71 1a4sC1 MET 7 HE3 -0.01 -0.00 -0.14 -0.04 2.10 1.91 1a4sC1 PRO 8 HA -0.01 0.02 0.39 -0.51 4.44 4.33 1a4sC1 PRO 8 HB2 -0.01 0.04 -0.03 -0.04 2.28 2.24 1a4sC1 PRO 8 HB3 -0.01 -0.02 0.09 -0.04 2.02 2.03 1a4sC1 PRO 8 HG2 -0.01 0.10 0.06 -0.04 2.03 2.13 1a4sC1 PRO 8 HG3 -0.02 -0.04 0.06 -0.04 2.03 1.99 1a4sC1 PRO 8 HD2 -0.02 0.26 -0.33 -0.04 3.68 3.56 1a4sC1 PRO 8 HD3 -0.02 0.05 0.08 -0.04 3.65 3.73 1a4sC1 SER 9 H -0.01 0.33 -0.29 -0.55 8.46 7.95 1a4sC1 SER 9 HA -0.01 0.14 0.83 -0.75 4.49 4.70 1a4sC1 SER 9 HB2 -0.01 -0.06 0.13 -0.04 3.95 3.97 1a4sC1 SER 9 HB3 -0.01 -0.06 0.02 -0.04 3.93 3.84 1a4sC1 ALA 10 H -0.01 0.63 -0.15 -0.55 8.40 8.32 1a4sC1 ALA 10 HA -0.01 0.11 0.77 -0.75 4.34 4.46 1a4sC1 ALA 10 HB3 -0.01 -0.01 0.01 -0.04 1.41 1.36 1a4sC1 SER 11 H -0.01 0.19 0.17 -0.55 8.46 8.26 1a4sC1 SER 11 HA -0.00 0.12 0.49 -0.75 4.49 4.34 1a4sC1 SER 11 HB2 -0.00 -0.09 0.13 -0.04 3.95 3.94 1a4sC1 SER 11 HB3 -0.01 0.15 -0.26 -0.04 3.93 3.77 1a4sC1 THR 12 H 0.00 0.11 0.12 -0.55 8.28 7.96 1a4sC1 THR 12 HA 0.00 0.03 0.51 -0.75 4.39 4.17 1a4sC1 THR 12 HB 0.01 0.00 0.12 -0.04 4.32 4.41 1a4sC1 THR 12 HG23 0.02 0.02 -0.11 -0.04 1.22 1.11 1a4sC1 GLY 13 H -0.00 0.11 0.18 -0.55 8.43 8.17 1a4sC1 GLY 13 HA2 -0.00 0.02 0.34 -0.51 4.01 3.86 1a4sC1 GLY 13 HA3 -0.00 0.12 0.47 -0.51 4.01 4.09 1a4sC1 SER 14 H -0.00 0.33 -0.22 -0.55 8.46 8.02 1a4sC1 SER 14 HA -0.00 0.20 0.65 -0.75 4.49 4.58 1a4sC1 SER 14 HB2 -0.01 0.01 0.06 -0.04 3.95 3.98 1a4sC1 SER 14 HB3 -0.00 0.01 -0.08 -0.04 3.93 3.82 1a4sC1 VAL 15 H -0.01 -0.01 0.01 -0.55 8.24 7.68 1a4sC1 VAL 15 HA -0.01 0.13 0.46 -0.75 4.13 3.95 1a4sC1 VAL 15 HB -0.01 -0.05 0.02 -0.04 2.12 2.04 1a4sC1 VAL 15 HG13 -0.01 -0.00 -0.26 -0.04 0.97 0.66 1a4sC1 VAL 15 HG23 -0.01 0.00 -0.05 -0.04 0.95 0.86 1a4sC1 VAL 16 H -0.01 0.23 0.23 -0.55 8.24 8.14 1a4sC1 VAL 16 HA -0.01 0.22 0.85 -0.75 4.13 4.42 1a4sC1 VAL 16 HB -0.01 0.05 -0.04 -0.04 2.12 2.08 1a4sC1 VAL 16 HG13 -0.01 -0.03 -0.03 -0.04 0.97 0.85 1a4sC1 VAL 16 HG23 -0.02 0.02 -0.04 -0.04 0.95 0.88 1a4sC1 VAL 17 H -0.02 0.88 0.30 -0.55 8.24 8.85 1a4sC1 VAL 17 HA -0.01 0.07 0.97 -0.75 4.13 4.41 1a4sC1 VAL 17 HB -0.01 0.11 0.04 -0.04 2.12 2.21 1a4sC1 VAL 17 HG13 -0.00 -0.02 -0.13 -0.04 0.97 0.78 1a4sC1 VAL 17 HG23 -0.00 -0.01 -0.15 -0.04 0.95 0.75 1a4sC1 THR 18 H -0.01 0.08 0.17 -0.55 8.28 7.96 1a4sC1 THR 18 HA -0.01 0.26 0.89 -0.75 4.39 4.78 1a4sC1 THR 18 HB -0.01 -0.00 0.13 -0.04 4.32 4.40 1a4sC1 THR 18 HG23 -0.01 0.02 -0.19 -0.04 1.22 0.99 1a4sC1 ASP 19 H -0.01 -0.01 0.01 -0.55 8.40 7.84 1a4sC1 ASP 19 HA -0.01 0.08 0.47 -0.75 4.63 4.41 1a4sC1 ASP 19 HB2 -0.00 0.00 -0.04 -0.04 2.71 2.63 1a4sC1 ASP 19 HB3 -0.01 0.11 0.06 -0.04 2.70 2.82 1a4sC1 ASP 20 H -0.02 0.10 0.16 -0.55 8.40 8.09 1a4sC1 ASP 20 HA -0.02 0.08 0.74 -0.75 4.63 4.68 1a4sC1 ASP 20 HB2 -0.05 -0.05 -0.01 -0.04 2.71 2.56 1a4sC1 ASP 20 HB3 -0.07 0.16 0.01 -0.04 2.70 2.76 1a4sC1 LEU 21 H -0.01 0.09 0.20 -0.55 8.37 8.11 1a4sC1 LEU 21 HA 0.01 0.20 0.67 -0.75 4.35 4.48 1a4sC1 LEU 21 HB2 0.02 -0.05 0.08 -0.04 1.64 1.66 1a4sC1 LEU 21 HB3 0.03 0.04 0.04 -0.04 1.64 1.71 1a4sC1 LEU 21 HG 0.00 0.13 -0.08 -0.04 1.64 1.65 1a4sC1 LEU 21 HD13 0.02 -0.02 -0.13 -0.04 0.93 0.76 1a4sC1 LEU 21 HD23 0.01 0.01 -0.33 -0.04 0.89 0.54 1a4sC1 ASN 22 H -0.04 0.05 0.08 -0.55 8.53 8.07 1a4sC1 ASN 22 HA 0.10 0.22 0.77 -0.75 4.76 5.09 1a4sC1 ASN 22 HB2 -0.13 0.02 0.17 -0.04 2.88 2.90 1a4sC1 ASN 22 HB3 -0.07 0.03 0.12 -0.04 2.79 2.83 1a4sC1 ASN 22 HD21 0.09 0.44 0.09 -0.04 7.03 7.61 1a4sC1 ASN 22 HD22 0.04 -0.05 0.07 -0.04 7.74 7.76 1a4sC1 TYR 23 H 0.21 0.68 0.27 -0.55 8.29 8.89 1a4sC1 TYR 23 HA -0.30 0.28 0.85 -0.75 4.56 4.63 1a4sC1 TYR 23 HB2 -0.08 0.06 -0.37 -0.04 3.06 2.63 1a4sC1 TYR 23 HB3 -0.04 -0.07 0.11 -0.04 2.98 2.94 1a4sC1 TYR 23 HD2 -0.06 -0.03 -0.21 -0.04 7.15 6.81 1a4sC1 TYR 23 HE2 -0.08 0.09 -0.19 -0.04 6.85 6.63 1a4sC1 TRP 24 H -0.74 0.47 0.22 -0.55 7.97 7.37 1a4sC1 TRP 24 HA -0.21 0.11 0.33 -0.75 4.62 4.10 1a4sC1 TRP 24 HB2 -0.08 0.03 0.21 -0.04 3.23 3.35 1a4sC1 TRP 24 HB3 -0.06 0.10 0.19 -0.04 3.23 3.41 1a4sC1 TRP 24 HD1 -0.07 0.06 -0.26 -0.04 7.22 6.91 1a4sC1 TRP 24 HE1 -0.03 -0.00 -0.10 -0.04 10.20 10.03 1a4sC1 TRP 24 HE3 -0.03 0.16 -0.26 -0.04 7.59 7.43 1a4sC1 TRP 24 HZ2 -0.01 -0.02 -0.04 -0.04 7.44 7.33 1a4sC1 TRP 24 HZ3 -0.01 -0.02 0.05 -0.04 7.13 7.11 1a4sC1 TRP 24 HH2 -0.00 -0.07 -0.02 -0.04 7.19 7.05 1a4sC1 GLY 25 H 0.12 0.23 0.16 -0.55 8.43 8.39 1a4sC1 GLY 25 HA2 0.05 0.09 0.29 -0.51 4.01 3.92 1a4sC1 GLY 25 HA3 0.01 0.10 0.32 -0.51 4.01 3.93 1a4sC1 GLY 26 H -0.31 0.05 -0.22 -0.55 8.43 7.39 1a4sC1 GLY 26 HA2 -0.84 0.02 0.19 -0.51 4.01 2.87 1a4sC1 GLY 26 HA3 -0.28 0.08 0.46 -0.51 4.01 3.77 1a4sC1 ARG 27 H -0.85 0.25 -0.32 -0.55 8.46 6.99 1a4sC1 ARG 27 HA -0.21 0.05 0.62 -0.75 4.34 4.05 1a4sC1 ARG 27 HB2 -0.16 -0.04 0.05 -0.04 1.90 1.71 1a4sC1 ARG 27 HB3 -0.18 0.13 -0.34 -0.04 1.80 1.37 1a4sC1 ARG 27 HG2 -0.27 0.09 -0.20 -0.04 1.67 1.25 1a4sC1 ARG 27 HG3 -0.33 -0.01 -0.28 -0.04 1.67 1.00 1a4sC1 ARG 27 HD2 -0.16 -0.06 -0.08 -0.04 3.22 2.88 1a4sC1 ARG 27 HD3 -0.13 -0.02 -0.06 -0.04 3.22 2.97 1a4sC1 ARG 28 H -0.04 0.09 0.14 -0.55 8.46 8.10 1a4sC1 ARG 28 HA -0.06 0.29 0.70 -0.75 4.34 4.53 1a4sC1 ARG 28 HB2 -0.02 -0.08 0.15 -0.04 1.90 1.91 1a4sC1 ARG 28 HB3 -0.03 0.02 0.05 -0.04 1.80 1.79 1a4sC1 ARG 28 HG2 0.11 0.13 -0.01 -0.04 1.67 1.86 1a4sC1 ARG 28 HG3 0.22 -0.09 0.02 -0.04 1.67 1.77 1a4sC1 ARG 28 HD2 0.02 -0.06 0.06 -0.04 3.22 3.20 1a4sC1 ARG 28 HD3 0.01 0.02 0.08 -0.04 3.22 3.29 1a4sC1 ILE 29 H -0.30 0.62 0.18 -0.55 8.25 8.21 1a4sC1 ILE 29 HA -0.32 0.15 0.76 -0.75 4.18 4.01 1a4sC1 ILE 29 HB -0.58 -0.12 0.02 -0.04 1.89 1.17 1a4sC1 ILE 29 HG12 -1.12 0.02 -0.23 -0.04 1.49 0.12 1a4sC1 ILE 29 HG13 -2.83 -0.05 -0.11 -0.04 1.21 -1.82 1a4sC1 ILE 29 HG23 -0.33 0.02 -0.18 -0.04 0.93 0.41 1a4sC1 ILE 29 HD13 -0.81 0.05 -0.21 -0.04 0.88 -0.13 1a4sC1 LYS 30 H -0.14 0.18 0.12 -0.55 8.42 8.03 1a4sC1 LYS 30 HA -0.07 -0.00 0.62 -0.75 4.32 4.11 1a4sC1 LYS 30 HB2 -0.06 -0.02 0.18 -0.04 1.87 1.93 1a4sC1 LYS 30 HB3 -0.04 0.10 0.07 -0.04 1.79 1.88 1a4sC1 LYS 30 HG2 -0.04 0.01 0.06 -0.04 1.46 1.45 1a4sC1 LYS 30 HG3 -0.05 -0.03 0.04 -0.04 1.46 1.38 1a4sC1 LYS 30 HD2 -0.07 0.05 0.05 -0.04 1.69 1.67 1a4sC1 LYS 30 HD3 -0.05 -0.00 0.06 -0.04 1.68 1.64 1a4sC1 LYS 30 HE2 -0.03 -0.01 0.02 -0.04 2.99 2.93 1a4sC1 LYS 30 HE3 -0.04 -0.01 0.02 -0.04 2.99 2.91 1a4sC1 SER 31 H -0.03 0.08 0.25 -0.55 8.46 8.21 1a4sC1 SER 31 HA 0.00 0.05 0.53 -0.75 4.49 4.31 1a4sC1 SER 31 HB2 0.01 0.01 0.08 -0.04 3.95 4.01 1a4sC1 SER 31 HB3 0.00 0.00 0.17 -0.04 3.93 4.07 1a4sC1 LYS 32 H 0.02 0.26 0.26 -0.55 8.42 8.41 1a4sC1 LYS 32 HA 0.01 0.11 0.46 -0.75 4.32 4.15 1a4sC1 LYS 32 HB2 0.01 0.16 -0.40 -0.04 1.87 1.60 1a4sC1 LYS 32 HB3 0.02 -0.01 0.05 -0.04 1.79 1.81 1a4sC1 LYS 32 HG2 0.01 0.01 0.04 -0.04 1.46 1.48 1a4sC1 LYS 32 HG3 0.01 -0.12 0.14 -0.04 1.46 1.45 1a4sC1 LYS 32 HD2 -0.00 0.33 0.04 -0.04 1.69 2.01 1a4sC1 LYS 32 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 1a4sC1 LYS 32 HE2 0.00 -0.01 0.05 -0.04 2.99 2.99 1a4sC1 LYS 32 HE3 -0.00 0.01 0.02 -0.04 2.99 2.97 1a4sC1 ASP 33 H 0.02 0.23 0.10 -0.55 8.40 8.20 1a4sC1 ASP 33 HA 0.02 0.06 0.34 -0.75 4.63 4.30 1a4sC1 ASP 33 HB2 0.03 -0.03 -0.17 -0.04 2.71 2.50 1a4sC1 ASP 33 HB3 0.03 0.31 0.07 -0.04 2.70 3.07 1a4sC1 GLY 34 H 0.02 0.04 -0.83 -0.55 8.43 7.11 1a4sC1 GLY 34 HA2 0.01 0.02 0.21 -0.51 4.01 3.74 1a4sC1 GLY 34 HA3 0.01 0.04 0.45 -0.51 4.01 4.00 1a4sC1 ALA 35 H 0.02 0.13 -0.05 -0.55 8.40 7.96 1a4sC1 ALA 35 HA 0.02 0.04 0.33 -0.75 4.34 3.98 1a4sC1 ALA 35 HB3 0.03 -0.01 0.08 -0.04 1.41 1.47 1a4sC1 THR 36 H 0.02 0.04 0.16 -0.55 8.28 7.95 1a4sC1 THR 36 HA 0.01 0.06 0.59 -0.75 4.39 4.30 1a4sC1 THR 36 HB 0.02 -0.06 0.15 -0.04 4.32 4.39 1a4sC1 THR 36 HG23 0.02 0.05 0.02 -0.04 1.22 1.27 1a4sC1 THR 37 H 0.01 0.07 0.19 -0.55 8.28 8.00 1a4sC1 THR 37 HA 0.02 0.21 0.77 -0.75 4.39 4.63 1a4sC1 THR 37 HB -0.00 -0.02 0.06 -0.04 4.32 4.31 1a4sC1 THR 37 HG23 0.01 0.02 -0.07 -0.04 1.22 1.13 1a4sC1 GLU 38 H -0.00 0.45 0.34 -0.55 8.60 8.84 1a4sC1 GLU 38 HA 0.01 0.20 0.84 -0.75 4.29 4.58 1a4sC1 GLU 38 HB2 0.02 -0.06 0.05 -0.04 2.09 2.05 1a4sC1 GLU 38 HB3 0.03 0.08 0.07 -0.04 1.99 2.12 1a4sC1 GLU 38 HG2 0.03 0.01 -0.34 -0.04 2.34 1.99 1a4sC1 GLU 38 HG3 0.04 -0.10 -0.06 -0.04 2.34 2.18 1a4sC1 PRO 39 HA -0.20 0.13 0.61 -0.51 4.44 4.47 1a4sC1 PRO 39 HB2 -0.91 0.06 -0.04 -0.04 2.28 1.35 1a4sC1 PRO 39 HB3 -0.22 0.01 0.10 -0.04 2.02 1.87 1a4sC1 PRO 39 HG2 0.14 0.02 0.12 -0.04 2.03 2.26 1a4sC1 PRO 39 HG3 0.09 0.04 0.09 -0.04 2.03 2.21 1a4sC1 PRO 39 HD2 0.03 0.08 0.27 -0.04 3.68 4.02 1a4sC1 PRO 39 HD3 -0.01 0.14 0.15 -0.04 3.65 3.90 1a4sC1 VAL 40 H -0.30 0.53 0.44 -0.55 8.24 8.36 1a4sC1 VAL 40 HA -0.11 0.19 1.01 -0.75 4.13 4.46 1a4sC1 VAL 40 HB -0.02 0.16 0.19 -0.04 2.12 2.40 1a4sC1 VAL 40 HG13 -0.05 0.02 -0.22 -0.04 0.97 0.68 1a4sC1 VAL 40 HG23 -0.02 -0.02 -0.03 -0.04 0.95 0.83 1a4sC1 PHE 41 H 0.15 0.25 0.27 -0.55 8.34 8.45 1a4sC1 PHE 41 HA 0.01 0.22 1.18 -0.75 4.62 5.28 1a4sC1 PHE 41 HB2 0.11 0.05 0.06 -0.04 3.15 3.33 1a4sC1 PHE 41 HB3 0.07 0.03 -0.09 -0.04 3.06 3.03 1a4sC1 PHE 41 HD2 0.03 0.14 -0.13 -0.04 7.28 7.28 1a4sC1 PHE 41 HE2 0.02 0.01 -0.03 -0.04 7.38 7.34 1a4sC1 PHE 41 HZ 0.02 -0.03 -0.01 -0.04 7.32 7.25 1a4sC1 GLU 42 H 0.12 0.55 0.20 -0.55 8.60 8.92 1a4sC1 GLU 42 HA 0.02 0.47 0.97 -0.75 4.29 5.00 1a4sC1 GLU 42 HB2 0.01 0.05 0.07 -0.04 2.09 2.18 1a4sC1 GLU 42 HB3 -0.00 -0.16 0.23 -0.04 1.99 2.02 1a4sC1 GLU 42 HG2 -0.04 -0.25 -0.03 -0.04 2.34 1.98 1a4sC1 GLU 42 HG3 -0.01 0.30 0.17 -0.04 2.34 2.76 1a4sC1 PRO 43 HA -0.39 0.06 0.24 -0.51 4.44 3.85 1a4sC1 PRO 43 HB2 -0.11 -0.09 -0.05 -0.04 2.28 1.99 1a4sC1 PRO 43 HB3 -0.03 0.37 -0.08 -0.04 2.02 2.25 1a4sC1 PRO 43 HG2 -0.00 0.12 -0.59 -0.04 2.03 1.52 1a4sC1 PRO 43 HG3 0.04 0.14 -0.01 -0.04 2.03 2.16 1a4sC1 PRO 43 HD2 -0.02 0.10 0.04 -0.04 3.68 3.75 1a4sC1 PRO 43 HD3 0.03 0.51 0.29 -0.04 3.65 4.43 1a4sC1 ALA 44 H -0.12 0.17 -0.11 -0.55 8.40 7.79 1a4sC1 ALA 44 HA -0.28 0.10 0.64 -0.75 4.34 4.05 1a4sC1 ALA 44 HB3 0.04 -0.01 0.08 -0.04 1.41 1.47 1a4sC1 THR 45 H -0.16 0.18 -0.22 -0.55 8.28 7.53 1a4sC1 THR 45 HA -0.01 0.23 0.98 -0.75 4.39 4.83 1a4sC1 THR 45 HB -0.01 0.13 0.14 -0.04 4.32 4.53 1a4sC1 THR 45 HG23 -0.00 -0.03 -0.18 -0.04 1.22 0.97 1a4sC1 GLY 46 H -0.27 0.56 0.21 -0.55 8.43 8.39 1a4sC1 GLY 46 HA2 -0.38 -0.01 0.31 -0.51 4.01 3.42 1a4sC1 GLY 46 HA3 -0.15 0.25 0.62 -0.51 4.01 4.23 1a4sC1 ARG 47 H -0.00 -0.05 -0.12 -0.55 8.46 7.73 1a4sC1 ARG 47 HA 0.07 0.10 0.30 -0.75 4.34 4.06 1a4sC1 ARG 47 HB2 0.01 -0.10 0.02 -0.04 1.90 1.79 1a4sC1 ARG 47 HB3 0.02 0.12 0.04 -0.04 1.80 1.94 1a4sC1 ARG 47 HG2 0.01 0.04 -0.00 -0.04 1.67 1.67 1a4sC1 ARG 47 HG3 0.00 -0.03 -0.07 -0.04 1.67 1.53 1a4sC1 ARG 47 HD2 0.00 0.05 0.07 -0.04 3.22 3.29 1a4sC1 ARG 47 HD3 -0.00 -0.19 0.04 -0.04 3.22 3.03 1a4sC1 VAL 48 H 0.03 0.12 0.19 -0.55 8.24 8.03 1a4sC1 VAL 48 HA -0.24 0.21 0.89 -0.75 4.13 4.24 1a4sC1 VAL 48 HB -0.05 -0.02 0.19 -0.04 2.12 2.19 1a4sC1 VAL 48 HG13 -0.18 -0.01 -0.01 -0.04 0.97 0.72 1a4sC1 VAL 48 HG23 -0.15 0.01 0.04 -0.04 0.95 0.80 1a4sC1 LEU 49 H -0.13 0.75 0.38 -0.55 8.37 8.82 1a4sC1 LEU 49 HA -0.03 0.19 0.86 -0.75 4.35 4.61 1a4sC1 LEU 49 HB2 -0.04 0.04 -0.07 -0.04 1.64 1.53 1a4sC1 LEU 49 HB3 -0.02 -0.13 -0.08 -0.04 1.64 1.37 1a4sC1 LEU 49 HG -0.01 -0.01 -0.25 -0.04 1.64 1.33 1a4sC1 LEU 49 HD13 0.01 0.03 -0.25 -0.04 0.93 0.68 1a4sC1 LEU 49 HD23 -0.01 -0.00 -0.12 -0.04 0.89 0.72 1a4sC1 CYS 50 H -0.12 0.35 0.29 -0.55 8.50 8.48 1a4sC1 CYS 50 HA -0.05 0.08 0.25 -0.75 4.58 4.10 1a4sC1 CYS 50 HB2 -0.03 -0.01 0.23 -0.04 2.97 3.12 1a4sC1 CYS 50 HB3 -0.03 0.35 0.38 -0.04 2.97 3.62 1a4sC1 GLN 51 H -0.04 0.20 0.17 -0.55 8.47 8.26 1a4sC1 GLN 51 HA -0.07 0.23 0.98 -0.75 4.36 4.74 1a4sC1 GLN 51 HB2 -0.02 -0.02 0.03 -0.04 2.15 2.10 1a4sC1 GLN 51 HB3 -0.03 0.00 -0.03 -0.04 2.02 1.93 1a4sC1 GLN 51 HG2 -0.05 -0.06 -0.18 -0.04 2.40 2.06 1a4sC1 GLN 51 HG3 -0.03 0.01 -0.06 -0.04 2.39 2.27 1a4sC1 GLN 51 HE21 -0.08 0.01 -0.07 -0.04 6.97 6.80 1a4sC1 GLN 51 HE22 -0.08 -0.01 -0.14 -0.04 7.69 7.42 1a4sC1 MET 52 H -0.02 0.90 0.36 -0.55 8.47 9.16 1a4sC1 MET 52 HA 0.01 0.08 0.82 -0.75 4.52 4.68 1a4sC1 MET 52 HB2 0.03 -0.03 0.04 -0.04 2.15 2.15 1a4sC1 MET 52 HB3 0.00 0.11 0.02 -0.04 2.03 2.13 1a4sC1 MET 52 HG2 0.04 0.10 -0.01 -0.04 2.63 2.72 1a4sC1 MET 52 HG3 0.02 -0.07 0.06 -0.04 2.56 2.53 1a4sC1 MET 52 HE3 0.05 0.00 -0.29 -0.04 2.10 1.83 1a4sC1 VAL 53 H 0.03 0.16 0.05 -0.55 8.24 7.93 1a4sC1 VAL 53 HA 0.03 0.27 0.90 -0.75 4.13 4.57 1a4sC1 VAL 53 HB 0.02 0.05 -0.02 -0.04 2.12 2.13 1a4sC1 VAL 53 HG13 0.02 -0.01 0.11 -0.04 0.97 1.04 1a4sC1 VAL 53 HG23 0.04 -0.01 -0.00 -0.04 0.95 0.93 1a4sC1 PRO 54 HA 0.07 0.19 0.39 -0.51 4.44 4.58 1a4sC1 PRO 54 HB2 0.05 0.02 -0.09 -0.04 2.28 2.23 1a4sC1 PRO 54 HB3 0.05 -0.13 0.08 -0.04 2.02 1.98 1a4sC1 PRO 54 HG2 0.04 -0.03 0.01 -0.04 2.03 2.02 1a4sC1 PRO 54 HG3 0.04 0.09 0.04 -0.04 2.03 2.15 1a4sC1 PRO 54 HD2 0.03 0.14 0.12 -0.04 3.68 3.93 1a4sC1 PRO 54 HD3 0.04 0.20 -0.04 -0.04 3.65 3.80 1a4sC1 CYS 55 H 0.08 0.48 0.36 -0.55 8.50 8.87 1a4sC1 CYS 55 HA 0.10 0.06 0.66 -0.75 4.58 4.65 1a4sC1 CYS 55 HB2 0.06 0.07 0.12 -0.04 2.97 3.18 1a4sC1 CYS 55 HB3 0.04 -0.06 0.02 -0.04 2.97 2.92 1a4sC1 GLY 56 H 0.06 0.05 0.17 -0.55 8.43 8.16 1a4sC1 GLY 56 HA2 0.03 0.23 0.68 -0.51 4.01 4.44 1a4sC1 GLY 56 HA3 0.03 0.02 0.36 -0.51 4.01 3.91 1a4sC1 ALA 57 H 0.02 0.20 0.14 -0.55 8.40 8.21 1a4sC1 ALA 57 HA 0.02 0.15 0.32 -0.75 4.34 4.08 1a4sC1 ALA 57 HB3 0.01 0.04 0.10 -0.04 1.41 1.53 1a4sC1 GLU 58 H 0.01 0.07 -0.10 -0.55 8.60 8.03 1a4sC1 GLU 58 HA -0.01 0.13 0.34 -0.75 4.29 4.00 1a4sC1 GLU 58 HB2 0.03 -0.00 -0.03 -0.04 2.09 2.05 1a4sC1 GLU 58 HB3 0.02 0.09 0.03 -0.04 1.99 2.09 1a4sC1 GLU 58 HG2 0.02 0.08 0.02 -0.04 2.34 2.42 1a4sC1 GLU 58 HG3 0.01 0.05 0.03 -0.04 2.34 2.39 1a4sC1 GLU 59 H -0.01 0.03 -0.34 -0.55 8.60 7.73 1a4sC1 GLU 59 HA -0.12 0.11 0.40 -0.75 4.29 3.92 1a4sC1 GLU 59 HB2 0.02 -0.02 0.14 -0.04 2.09 2.19 1a4sC1 GLU 59 HB3 -0.01 0.07 -0.00 -0.04 1.99 2.01 1a4sC1 GLU 59 HG2 0.33 0.07 0.01 -0.04 2.34 2.71 1a4sC1 GLU 59 HG3 0.35 0.06 -0.02 -0.04 2.34 2.69 1a4sC1 VAL 60 H -0.11 0.46 -0.13 -0.55 8.24 7.90 1a4sC1 VAL 60 HA -0.29 0.02 0.24 -0.75 4.13 3.35 1a4sC1 VAL 60 HB -0.03 0.07 0.07 -0.04 2.12 2.18 1a4sC1 VAL 60 HG13 -0.07 0.01 -0.21 -0.04 0.97 0.66 1a4sC1 VAL 60 HG23 -0.03 0.03 -0.09 -0.04 0.95 0.81 1a4sC1 ASP 61 H -0.10 0.42 -0.30 -0.55 8.40 7.88 1a4sC1 ASP 61 HA -0.04 0.03 0.17 -0.75 4.63 4.03 1a4sC1 ASP 61 HB2 0.10 0.03 0.07 -0.04 2.71 2.87 1a4sC1 ASP 61 HB3 -0.01 0.04 0.10 -0.04 2.70 2.79 1a4sC1 GLN 62 H -0.30 0.39 -0.23 -0.55 8.47 7.78 1a4sC1 GLN 62 HA -0.17 0.02 0.46 -0.75 4.36 3.92 1a4sC1 GLN 62 HB2 -0.51 0.13 0.20 -0.04 2.15 1.92 1a4sC1 GLN 62 HB3 -0.42 -0.04 -0.04 -0.04 2.02 1.47 1a4sC1 GLN 62 HG2 0.05 -0.02 0.02 -0.04 2.40 2.42 1a4sC1 GLN 62 HG3 -0.03 0.03 0.04 -0.04 2.39 2.39 1a4sC1 GLN 62 HE21 0.15 -0.07 -0.10 -0.04 6.97 6.91 1a4sC1 GLN 62 HE22 0.05 0.06 -0.09 -0.04 7.69 7.68 1a4sC1 ALA 63 H -0.98 0.54 -0.09 -0.55 8.40 7.32 1a4sC1 ALA 63 HA -0.50 -0.07 0.45 -0.75 4.34 3.47 1a4sC1 ALA 63 HB3 -0.50 0.04 0.03 -0.04 1.41 0.94 1a4sC1 VAL 64 H -0.33 0.56 -0.15 -0.55 8.24 7.78 1a4sC1 VAL 64 HA -0.17 0.04 0.32 -0.75 4.13 3.57 1a4sC1 VAL 64 HB -0.44 0.07 0.10 -0.04 2.12 1.81 1a4sC1 VAL 64 HG13 -0.31 -0.02 -0.17 -0.04 0.97 0.44 1a4sC1 VAL 64 HG23 -0.52 0.04 -0.06 -0.04 0.95 0.36 1a4sC1 GLN 65 H -0.15 0.54 -0.10 -0.55 8.47 8.21 1a4sC1 GLN 65 HA -0.01 0.01 0.28 -0.75 4.36 3.88 1a4sC1 GLN 65 HB2 -0.06 0.07 0.20 -0.04 2.15 2.32 1a4sC1 GLN 65 HB3 -0.00 -0.05 0.02 -0.04 2.02 1.95 1a4sC1 GLN 65 HG2 0.02 -0.04 0.03 -0.04 2.40 2.37 1a4sC1 GLN 65 HG3 -0.02 0.25 0.10 -0.04 2.39 2.68 1a4sC1 GLN 65 HE21 0.01 -0.06 -0.06 -0.04 6.97 6.82 1a4sC1 GLN 65 HE22 0.01 0.01 -0.13 -0.04 7.69 7.54 1a4sC1 SER 66 H -0.07 0.55 -0.15 -0.55 8.46 8.24 1a4sC1 SER 66 HA 0.04 -0.01 0.49 -0.75 4.49 4.26 1a4sC1 SER 66 HB2 0.11 -0.05 0.13 -0.04 3.95 4.10 1a4sC1 SER 66 HB3 0.03 0.18 0.25 -0.04 3.93 4.35 1a4sC1 ALA 67 H -0.02 0.50 -0.09 -0.55 8.40 8.24 1a4sC1 ALA 67 HA 0.03 0.19 0.43 -0.75 4.34 4.24 1a4sC1 ALA 67 HB3 -0.03 0.02 0.08 -0.04 1.41 1.44 1a4sC1 GLN 68 H 0.01 0.60 -0.14 -0.55 8.47 8.39 1a4sC1 GLN 68 HA 0.13 -0.02 0.17 -0.75 4.36 3.89 1a4sC1 GLN 68 HB2 0.02 0.01 0.06 -0.04 2.15 2.21 1a4sC1 GLN 68 HB3 0.04 0.08 0.16 -0.04 2.02 2.25 1a4sC1 GLN 68 HG2 0.06 -0.04 -0.01 -0.04 2.40 2.36 1a4sC1 GLN 68 HG3 0.09 -0.01 -0.18 -0.04 2.39 2.25 1a4sC1 GLN 68 HE21 0.23 0.03 -0.01 -0.04 6.97 7.19 1a4sC1 GLN 68 HE22 0.13 -0.03 -0.04 -0.04 7.69 7.71 1a4sC1 ALA 69 H 0.06 0.48 -0.09 -0.55 8.40 8.30 1a4sC1 ALA 69 HA 0.07 -0.01 0.42 -0.75 4.34 4.07 1a4sC1 ALA 69 HB3 0.05 0.00 0.11 -0.04 1.41 1.53 1a4sC1 ALA 70 H 0.08 0.53 -0.16 -0.55 8.40 8.29 1a4sC1 ALA 70 HA 0.07 -0.02 0.40 -0.75 4.34 4.03 1a4sC1 ALA 70 HB3 0.02 0.08 -0.23 -0.04 1.41 1.25 1a4sC1 TYR 71 H 0.20 0.61 -0.13 -0.55 8.29 8.42 1a4sC1 TYR 71 HA 0.15 0.03 0.29 -0.75 4.56 4.27 1a4sC1 TYR 71 HB2 0.06 -0.05 0.00 -0.04 3.06 3.03 1a4sC1 TYR 71 HB3 0.05 0.15 0.10 -0.04 2.98 3.24 1a4sC1 TYR 71 HD2 0.09 0.05 0.02 -0.04 7.15 7.27 1a4sC1 TYR 71 HE2 0.06 0.07 -0.02 -0.04 6.85 6.92 1a4sC1 LEU 72 H 0.07 0.42 -0.28 -0.55 8.37 8.03 1a4sC1 LEU 72 HA -0.27 0.02 0.37 -0.75 4.35 3.72 1a4sC1 LEU 72 HB2 0.03 0.17 0.20 -0.04 1.64 2.00 1a4sC1 LEU 72 HB3 -0.01 -0.05 -0.00 -0.04 1.64 1.54 1a4sC1 LEU 72 HG -0.01 -0.06 0.04 -0.04 1.64 1.58 1a4sC1 LEU 72 HD13 0.04 0.01 0.00 -0.04 0.93 0.94 1a4sC1 LEU 72 HD23 0.05 -0.01 -0.00 -0.04 0.89 0.89 1a4sC1 LYS 73 H 0.04 0.31 -0.29 -0.55 8.42 7.93 1a4sC1 LYS 73 HA 0.01 0.04 0.65 -0.75 4.32 4.26 1a4sC1 LYS 73 HB2 0.05 -0.06 0.09 -0.04 1.87 1.90 1a4sC1 LYS 73 HB3 0.09 0.15 0.21 -0.04 1.79 2.19 1a4sC1 LYS 73 HG2 0.09 -0.08 0.01 -0.04 1.46 1.44 1a4sC1 LYS 73 HG3 0.15 0.06 -0.31 -0.04 1.46 1.32 1a4sC1 LYS 73 HD2 0.04 0.02 0.04 -0.04 1.69 1.75 1a4sC1 LYS 73 HD3 0.04 -0.04 0.02 -0.04 1.68 1.66 1a4sC1 LYS 73 HE2 0.06 -0.04 -0.00 -0.04 2.99 2.97 1a4sC1 LYS 73 HE3 0.09 0.04 -0.04 -0.04 2.99 3.04 1a4sC1 TRP 74 H 0.25 0.64 0.13 -0.55 7.97 8.45 1a4sC1 TRP 74 HA -0.02 -0.03 0.53 -0.75 4.62 4.35 1a4sC1 TRP 74 HB2 -0.00 -0.07 0.09 -0.04 3.23 3.21 1a4sC1 TRP 74 HB3 0.01 0.07 0.04 -0.04 3.23 3.31 1a4sC1 TRP 74 HD1 0.06 0.10 -0.37 -0.04 7.22 6.96 1a4sC1 TRP 74 HE1 -0.02 0.26 0.19 -0.04 10.20 10.58 1a4sC1 TRP 74 HE3 -0.01 -0.02 0.07 -0.04 7.59 7.59 1a4sC1 TRP 74 HZ2 -0.02 0.01 -0.10 -0.04 7.44 7.29 1a4sC1 TRP 74 HZ3 0.02 0.02 -0.01 -0.04 7.13 7.11 1a4sC1 TRP 74 HH2 0.03 0.00 0.04 -0.04 7.19 7.22 1a4sC1 SER 75 H -0.05 0.53 -0.07 -0.55 8.46 8.33 1a4sC1 SER 75 HA -0.12 0.10 0.43 -0.75 4.49 4.14 1a4sC1 SER 75 HB2 -0.12 -0.08 0.17 -0.04 3.95 3.87 1a4sC1 SER 75 HB3 -0.27 0.14 0.21 -0.04 3.93 3.97 1a4sC1 LYS 76 H -0.09 0.24 -0.62 -0.55 8.42 7.40 1a4sC1 LYS 76 HA -0.08 0.07 0.54 -0.75 4.32 4.10 1a4sC1 LYS 76 HB2 -0.05 0.18 0.17 -0.04 1.87 2.13 1a4sC1 LYS 76 HB3 -0.05 -0.15 0.15 -0.04 1.79 1.70 1a4sC1 LYS 76 HG2 -0.05 0.04 0.09 -0.04 1.46 1.50 1a4sC1 LYS 76 HG3 -0.04 -0.13 0.05 -0.04 1.46 1.30 1a4sC1 LYS 76 HD2 -0.08 0.10 -0.37 -0.04 1.69 1.30 1a4sC1 LYS 76 HD3 -0.11 0.12 -0.07 -0.04 1.68 1.57 1a4sC1 LYS 76 HE2 -0.04 -0.06 -0.00 -0.04 2.99 2.84 1a4sC1 LYS 76 HE3 -0.03 -0.06 -0.02 -0.04 2.99 2.84 1a4sC1 MET 77 H -0.19 0.56 -0.24 -0.55 8.47 8.06 1a4sC1 MET 77 HA -0.12 -0.06 0.77 -0.75 4.52 4.36 1a4sC1 MET 77 HB2 -0.44 0.20 0.20 -0.04 2.15 2.07 1a4sC1 MET 77 HB3 -0.25 -0.15 0.09 -0.04 2.03 1.68 1a4sC1 MET 77 HG2 -0.05 -0.10 0.02 -0.04 2.63 2.47 1a4sC1 MET 77 HG3 -0.04 0.14 -0.00 -0.04 2.56 2.62 1a4sC1 MET 77 HE3 0.26 0.05 -0.14 -0.04 2.10 2.22 1a4sC1 ALA 78 H -0.11 0.01 0.20 -0.55 8.40 7.95 1a4sC1 ALA 78 HA -0.12 0.29 0.65 -0.75 4.34 4.40 1a4sC1 ALA 78 HB3 -0.07 -0.02 0.14 -0.04 1.41 1.42 1a4sC1 GLY 79 H -0.08 0.22 0.18 -0.55 8.43 8.20 1a4sC1 GLY 79 HA2 -0.13 0.19 0.14 -0.51 4.01 3.71 1a4sC1 GLY 79 HA3 -0.06 0.27 0.07 -0.51 4.01 3.78 1a4sC1 ILE 80 H -0.06 0.08 -0.11 -0.55 8.25 7.61 1a4sC1 ILE 80 HA -0.03 0.11 0.53 -0.75 4.18 4.04 1a4sC1 ILE 80 HB -0.03 0.03 0.14 -0.04 1.89 1.99 1a4sC1 ILE 80 HG12 -0.01 -0.02 0.01 -0.04 1.49 1.42 1a4sC1 ILE 80 HG13 -0.01 -0.00 0.15 -0.04 1.21 1.30 1a4sC1 ILE 80 HG23 -0.03 -0.01 -0.07 -0.04 0.93 0.77 1a4sC1 ILE 80 HD13 -0.01 0.01 0.04 -0.04 0.88 0.88 1a4sC1 GLU 81 H -0.09 0.19 -0.27 -0.55 8.60 7.88 1a4sC1 GLU 81 HA -0.03 0.05 0.72 -0.75 4.29 4.28 1a4sC1 GLU 81 HB2 -0.15 0.12 0.14 -0.04 2.09 2.17 1a4sC1 GLU 81 HB3 -0.05 0.01 0.13 -0.04 1.99 2.03 1a4sC1 GLU 81 HG2 -0.03 -0.00 0.02 -0.04 2.34 2.28 1a4sC1 GLU 81 HG3 -0.06 -0.12 0.04 -0.04 2.34 2.16 1a4sC1 ARG 82 H -0.25 0.53 -0.07 -0.55 8.46 8.12 1a4sC1 ARG 82 HA -0.42 0.03 0.31 -0.75 4.34 3.51 1a4sC1 ARG 82 HB2 -0.25 0.07 0.06 -0.04 1.90 1.73 1a4sC1 ARG 82 HB3 -0.25 -0.03 -0.06 -0.04 1.80 1.43 1a4sC1 ARG 82 HG2 -2.17 -0.08 -0.00 -0.04 1.67 -0.62 1a4sC1 ARG 82 HG3 -0.70 0.09 -0.17 -0.04 1.67 0.84 1a4sC1 ARG 82 HD2 -0.36 0.05 0.01 -0.04 3.22 2.87 1a4sC1 ARG 82 HD3 -1.53 -0.02 0.01 -0.04 3.22 1.64 1a4sC1 SER 83 H -0.04 0.69 -0.05 -0.55 8.46 8.52 1a4sC1 SER 83 HA 0.10 -0.03 0.57 -0.75 4.49 4.38 1a4sC1 SER 83 HB2 0.01 0.17 0.18 -0.04 3.95 4.28 1a4sC1 SER 83 HB3 0.01 0.01 0.11 -0.04 3.93 4.02 1a4sC1 ARG 84 H 0.04 0.39 -0.20 -0.55 8.46 8.13 1a4sC1 ARG 84 HA 0.06 -0.03 0.54 -0.75 4.34 4.15 1a4sC1 ARG 84 HB2 0.04 0.19 0.18 -0.04 1.90 2.27 1a4sC1 ARG 84 HB3 0.06 -0.00 -0.03 -0.04 1.80 1.79 1a4sC1 ARG 84 HG2 0.03 0.01 0.09 -0.04 1.67 1.76 1a4sC1 ARG 84 HG3 0.02 -0.01 0.07 -0.04 1.67 1.72 1a4sC1 ARG 84 HD2 0.02 -0.04 0.03 -0.04 3.22 3.19 1a4sC1 ARG 84 HD3 0.04 0.00 0.03 -0.04 3.22 3.24 1a4sC1 VAL 85 H 0.16 0.35 -0.23 -0.55 8.24 7.97 1a4sC1 VAL 85 HA 0.15 0.13 0.50 -0.75 4.13 4.16 1a4sC1 VAL 85 HB 0.46 0.12 0.12 -0.04 2.12 2.79 1a4sC1 VAL 85 HG13 0.23 0.00 -0.38 -0.04 0.97 0.78 1a4sC1 VAL 85 HG23 0.23 0.04 0.03 -0.04 0.95 1.21 1a4sC1 MET 86 H 0.27 0.59 -0.04 -0.55 8.47 8.73 1a4sC1 MET 86 HA 0.33 -0.03 0.34 -0.75 4.52 4.41 1a4sC1 MET 86 HB2 0.22 0.09 0.19 -0.04 2.15 2.61 1a4sC1 MET 86 HB3 0.28 -0.04 0.03 -0.04 2.03 2.26 1a4sC1 MET 86 HG2 0.36 -0.09 -0.03 -0.04 2.63 2.83 1a4sC1 MET 86 HG3 0.44 0.23 0.05 -0.04 2.56 3.25 1a4sC1 MET 86 HE3 0.25 -0.02 0.02 -0.04 2.10 2.30 1a4sC1 LEU 87 H 0.14 0.66 -0.20 -0.55 8.37 8.42 1a4sC1 LEU 87 HA 0.12 -0.03 0.43 -0.75 4.35 4.12 1a4sC1 LEU 87 HB2 0.08 0.18 0.13 -0.04 1.64 1.99 1a4sC1 LEU 87 HB3 0.06 -0.10 -0.03 -0.04 1.64 1.53 1a4sC1 LEU 87 HG 0.09 0.20 0.02 -0.04 1.64 1.91 1a4sC1 LEU 87 HD13 0.05 -0.02 -0.06 -0.04 0.93 0.86 1a4sC1 LEU 87 HD23 0.10 -0.03 0.00 -0.04 0.89 0.92 1a4sC1 GLU 88 H 0.09 0.52 -0.11 -0.55 8.60 8.55 1a4sC1 GLU 88 HA 0.02 -0.05 0.67 -0.75 4.29 4.18 1a4sC1 GLU 88 HB2 0.08 0.28 0.25 -0.04 2.09 2.66 1a4sC1 GLU 88 HB3 0.04 -0.08 0.10 -0.04 1.99 2.01 1a4sC1 GLU 88 HG2 0.06 0.20 0.16 -0.04 2.34 2.72 1a4sC1 GLU 88 HG3 0.05 0.03 0.09 -0.04 2.34 2.47 1a4sC1 ALA 89 H 0.10 0.56 -0.17 -0.55 8.40 8.34 1a4sC1 ALA 89 HA -0.04 0.01 0.37 -0.75 4.34 3.92 1a4sC1 ALA 89 HB3 -0.13 0.03 -0.02 -0.04 1.41 1.25 1a4sC1 ALA 90 H 0.09 0.58 -0.13 -0.55 8.40 8.40 1a4sC1 ALA 90 HA 0.14 -0.03 0.61 -0.75 4.34 4.31 1a4sC1 ALA 90 HB3 0.22 0.03 0.06 -0.04 1.41 1.68 1a4sC1 ARG 91 H -0.02 0.65 -0.16 -0.55 8.46 8.38 1a4sC1 ARG 91 HA -0.22 -0.03 0.44 -0.75 4.34 3.77 1a4sC1 ARG 91 HB2 -0.06 0.05 0.14 -0.04 1.90 2.00 1a4sC1 ARG 91 HB3 -0.04 0.18 0.21 -0.04 1.80 2.11 1a4sC1 ARG 91 HG2 -0.08 -0.05 -0.18 -0.04 1.67 1.32 1a4sC1 ARG 91 HG3 -0.11 -0.06 0.05 -0.04 1.67 1.51 1a4sC1 ARG 91 HD2 -0.04 -0.05 -0.02 -0.04 3.22 3.07 1a4sC1 ARG 91 HD3 -0.03 -0.00 0.01 -0.04 3.22 3.15 1a4sC1 ILE 92 H -0.04 0.54 -0.18 -0.55 8.25 8.01 1a4sC1 ILE 92 HA -0.06 -0.01 0.34 -0.75 4.18 3.70 1a4sC1 ILE 92 HB -0.03 0.16 0.13 -0.04 1.89 2.10 1a4sC1 ILE 92 HG12 -0.02 -0.08 -0.01 -0.04 1.49 1.35 1a4sC1 ILE 92 HG13 -0.02 0.12 0.05 -0.04 1.21 1.33 1a4sC1 ILE 92 HG23 -0.02 -0.03 -0.09 -0.04 0.93 0.75 1a4sC1 ILE 92 HD13 0.00 0.00 -0.10 -0.04 0.88 0.75 1a4sC1 ILE 93 H -0.03 0.50 -0.20 -0.55 8.25 7.98 1a4sC1 ILE 93 HA 0.01 -0.01 0.32 -0.75 4.18 3.74 1a4sC1 ILE 93 HB 0.17 0.12 0.12 -0.04 1.89 2.26 1a4sC1 ILE 93 HG12 0.26 -0.09 -0.03 -0.04 1.49 1.58 1a4sC1 ILE 93 HG13 0.04 0.14 0.05 -0.04 1.21 1.40 1a4sC1 ILE 93 HG23 0.27 -0.03 -0.12 -0.04 0.93 1.01 1a4sC1 ILE 93 HD13 0.15 -0.01 -0.09 -0.04 0.88 0.88 1a4sC1 ARG 94 H -0.29 0.61 -0.18 -0.55 8.46 8.05 1a4sC1 ARG 94 HA -0.46 -0.04 0.40 -0.75 4.34 3.48 1a4sC1 ARG 94 HB2 -0.46 0.24 0.17 -0.04 1.90 1.80 1a4sC1 ARG 94 HB3 -0.44 -0.06 -0.12 -0.04 1.80 1.14 1a4sC1 ARG 94 HG2 -2.24 -0.09 0.02 -0.04 1.67 -0.68 1a4sC1 ARG 94 HG3 -1.66 0.13 -0.02 -0.04 1.67 0.07 1a4sC1 ARG 94 HD2 -0.60 -0.04 -0.03 -0.04 3.22 2.51 1a4sC1 ARG 94 HD3 -1.56 -0.04 -0.04 -0.04 3.22 1.54 1a4sC1 GLU 95 H -0.16 0.55 -0.13 -0.55 8.60 8.32 1a4sC1 GLU 95 HA -0.10 0.00 0.50 -0.75 4.29 3.95 1a4sC1 GLU 95 HB2 -0.07 0.14 0.15 -0.04 2.09 2.27 1a4sC1 GLU 95 HB3 -0.06 -0.07 0.02 -0.04 1.99 1.84 1a4sC1 GLU 95 HG2 -0.07 -0.07 0.05 -0.04 2.34 2.21 1a4sC1 GLU 95 HG3 -0.11 0.05 0.06 -0.04 2.34 2.29 1a4sC1 ARG 96 H -0.07 0.45 -0.32 -0.55 8.46 7.98 1a4sC1 ARG 96 HA -0.04 0.11 0.70 -0.75 4.34 4.36 1a4sC1 ARG 96 HB2 -0.05 0.07 0.06 -0.04 1.90 1.94 1a4sC1 ARG 96 HB3 -0.05 -0.13 0.13 -0.04 1.80 1.71 1a4sC1 ARG 96 HG2 -0.03 -0.01 -0.12 -0.04 1.67 1.47 1a4sC1 ARG 96 HG3 -0.04 0.22 -0.01 -0.04 1.67 1.79 1a4sC1 ARG 96 HD2 -0.02 -0.01 -0.06 -0.04 3.22 3.09 1a4sC1 ARG 96 HD3 -0.02 -0.06 -0.04 -0.04 3.22 3.06 1a4sC1 ARG 97 H -0.05 0.43 -0.41 -0.55 8.46 7.89 1a4sC1 ARG 97 HA -0.02 0.03 0.28 -0.75 4.34 3.88 1a4sC1 ARG 97 HB2 0.00 0.38 0.22 -0.04 1.90 2.46 1a4sC1 ARG 97 HB3 0.01 -0.11 0.11 -0.04 1.80 1.77 1a4sC1 ARG 97 HG2 0.20 -0.03 -0.07 -0.04 1.67 1.73 1a4sC1 ARG 97 HG3 0.20 0.02 0.00 -0.04 1.67 1.86 1a4sC1 ARG 97 HD2 0.02 -0.11 -0.24 -0.04 3.22 2.85 1a4sC1 ARG 97 HD3 0.08 0.06 0.01 -0.04 3.22 3.32 1a4sC1 ASP 98 H -0.03 0.21 -0.07 -0.55 8.40 7.97 1a4sC1 ASP 98 HA -0.03 0.04 0.43 -0.75 4.63 4.31 1a4sC1 ASP 98 HB2 -0.02 0.04 0.06 -0.04 2.71 2.75 1a4sC1 ASP 98 HB3 -0.02 0.02 0.03 -0.04 2.70 2.69 1a4sC1 ASN 99 H -0.04 0.18 -0.32 -0.55 8.53 7.80 1a4sC1 ASN 99 HA -0.04 0.04 0.32 -0.75 4.76 4.33 1a4sC1 ASN 99 HB2 -0.04 0.05 0.09 -0.04 2.88 2.93 1a4sC1 ASN 99 HB3 -0.04 0.19 0.06 -0.04 2.79 2.96 1a4sC1 ASN 99 HD21 -0.02 0.02 0.03 -0.04 7.03 7.02 1a4sC1 ASN 99 HD22 -0.03 -0.02 -0.02 -0.04 7.74 7.63 1a4sC1 ILE 100 H -0.09 0.63 -0.05 -0.55 8.25 8.19 1a4sC1 ILE 100 HA -0.13 -0.03 0.48 -0.75 4.18 3.75 1a4sC1 ILE 100 HB -0.24 0.15 0.12 -0.04 1.89 1.88 1a4sC1 ILE 100 HG12 -0.15 -0.09 -0.00 -0.04 1.49 1.20 1a4sC1 ILE 100 HG13 -0.11 0.10 0.06 -0.04 1.21 1.21 1a4sC1 ILE 100 HG23 -0.74 -0.03 -0.08 -0.04 0.93 0.04 1a4sC1 ILE 100 HD13 -0.16 0.01 -0.08 -0.04 0.88 0.61 1a4sC1 ALA 101 H -0.09 0.69 -0.11 -0.55 8.40 8.35 1a4sC1 ALA 101 HA -0.08 -0.06 0.29 -0.75 4.34 3.75 1a4sC1 ALA 101 HB3 -0.04 0.02 -0.04 -0.04 1.41 1.31 1a4sC1 LYS 102 H -0.04 0.59 -0.17 -0.55 8.42 8.24 1a4sC1 LYS 102 HA -0.02 -0.03 0.52 -0.75 4.32 4.04 1a4sC1 LYS 102 HB2 -0.03 0.19 0.13 -0.04 1.87 2.12 1a4sC1 LYS 102 HB3 -0.02 0.01 -0.11 -0.04 1.79 1.62 1a4sC1 LYS 102 HG2 -0.01 -0.12 -0.01 -0.04 1.46 1.27 1a4sC1 LYS 102 HG3 -0.02 0.01 -0.00 -0.04 1.46 1.40 1a4sC1 LYS 102 HD2 -0.02 0.01 -0.10 -0.04 1.69 1.54 1a4sC1 LYS 102 HD3 -0.01 -0.11 -0.15 -0.04 1.68 1.37 1a4sC1 LYS 102 HE2 -0.01 -0.11 -0.03 -0.04 2.99 2.80 1a4sC1 LYS 102 HE3 -0.01 -0.08 -0.04 -0.04 2.99 2.81 1a4sC1 LEU 103 H -0.04 0.58 -0.09 -0.55 8.37 8.27 1a4sC1 LEU 103 HA -0.01 0.02 0.48 -0.75 4.35 4.08 1a4sC1 LEU 103 HB2 -0.04 0.18 0.11 -0.04 1.64 1.86 1a4sC1 LEU 103 HB3 -0.03 -0.01 -0.06 -0.04 1.64 1.50 1a4sC1 LEU 103 HG -0.01 0.05 -0.10 -0.04 1.64 1.53 1a4sC1 LEU 103 HD13 0.00 -0.03 -0.15 -0.04 0.93 0.72 1a4sC1 LEU 103 HD23 -0.00 -0.02 -0.06 -0.04 0.89 0.77 1a4sC1 GLU 104 H -0.05 0.69 -0.15 -0.55 8.60 8.54 1a4sC1 GLU 104 HA 0.02 -0.08 0.47 -0.75 4.29 3.94 1a4sC1 GLU 104 HB2 -0.05 0.05 0.08 -0.04 2.09 2.12 1a4sC1 GLU 104 HB3 -0.03 0.20 0.15 -0.04 1.99 2.27 1a4sC1 GLU 104 HG2 -0.00 -0.00 -0.04 -0.04 2.34 2.26 1a4sC1 GLU 104 HG3 0.00 0.02 -0.11 -0.04 2.34 2.21 1a4sC1 VAL 105 H -0.02 0.58 -0.18 -0.55 8.24 8.07 1a4sC1 VAL 105 HA -0.01 -0.03 0.37 -0.75 4.13 3.70 1a4sC1 VAL 105 HB -0.01 0.16 0.13 -0.04 2.12 2.36 1a4sC1 VAL 105 HG13 0.00 0.02 -0.25 -0.04 0.97 0.70 1a4sC1 VAL 105 HG23 -0.01 0.07 -0.16 -0.04 0.95 0.82 1a4sC1 ILE 106 H -0.00 0.44 -0.23 -0.55 8.25 7.90 1a4sC1 ILE 106 HA -0.00 -0.08 0.31 -0.75 4.18 3.66 1a4sC1 ILE 106 HB -0.00 0.10 0.14 -0.04 1.89 2.08 1a4sC1 ILE 106 HG12 -0.00 -0.12 -0.03 -0.04 1.49 1.29 1a4sC1 ILE 106 HG13 -0.00 0.00 -0.02 -0.04 1.21 1.15 1a4sC1 ILE 106 HG23 -0.00 -0.03 -0.15 -0.04 0.93 0.72 1a4sC1 ILE 106 HD13 -0.01 0.00 -0.15 -0.04 0.88 0.68 1a4sC1 ASN 107 H 0.01 0.38 -0.10 -0.55 8.53 8.27 1a4sC1 ASN 107 HA 0.03 0.19 0.84 -0.75 4.76 5.07 1a4sC1 ASN 107 HB2 0.03 -0.07 0.08 -0.04 2.88 2.88 1a4sC1 ASN 107 HB3 0.05 -0.02 0.07 -0.04 2.79 2.84 1a4sC1 ASN 107 HD21 0.05 0.23 0.30 -0.04 7.03 7.57 1a4sC1 ASN 107 HD22 0.05 0.21 0.38 -0.04 7.74 8.34 1a4sC1 ASN 108 H 0.03 0.46 0.02 -0.55 8.53 8.49 1a4sC1 ASN 108 HA 0.07 0.20 0.93 -0.75 4.76 5.20 1a4sC1 ASN 108 HB2 0.08 -0.05 0.11 -0.04 2.88 2.98 1a4sC1 ASN 108 HB3 0.03 0.13 0.17 -0.04 2.79 3.07 1a4sC1 ASN 108 HD21 0.06 0.04 0.16 -0.04 7.03 7.25 1a4sC1 ASN 108 HD22 0.16 0.25 0.16 -0.04 7.74 8.27 1a4sC1 GLY 109 H 0.00 0.55 0.19 -0.55 8.43 8.62 1a4sC1 GLY 109 HA2 -0.03 -0.08 0.35 -0.51 4.01 3.74 1a4sC1 GLY 109 HA3 -0.03 0.28 0.68 -0.51 4.01 4.43 1a4sC1 LYS 110 H -0.01 0.05 -0.16 -0.55 8.42 7.74 1a4sC1 LYS 110 HA -0.01 0.04 0.41 -0.75 4.32 4.00 1a4sC1 LYS 110 HB2 -0.06 -0.12 0.11 -0.04 1.87 1.76 1a4sC1 LYS 110 HB3 -0.08 0.13 0.04 -0.04 1.79 1.84 1a4sC1 LYS 110 HG2 -0.05 -0.03 -0.09 -0.04 1.46 1.24 1a4sC1 LYS 110 HG3 -0.04 0.13 -0.33 -0.04 1.46 1.19 1a4sC1 LYS 110 HD2 -0.10 -0.07 -0.16 -0.04 1.69 1.31 1a4sC1 LYS 110 HD3 -0.15 -0.06 -0.07 -0.04 1.68 1.36 1a4sC1 LYS 110 HE2 -0.29 0.08 0.05 -0.04 2.99 2.79 1a4sC1 LYS 110 HE3 -0.22 -0.06 0.00 -0.04 2.99 2.67 1a4sC1 THR 111 H 0.00 0.06 0.13 -0.55 8.28 7.92 1a4sC1 THR 111 HA 0.02 0.17 0.44 -0.75 4.39 4.26 1a4sC1 THR 111 HB 0.02 0.16 0.09 -0.04 4.32 4.55 1a4sC1 THR 111 HG23 0.02 0.02 -0.28 -0.04 1.22 0.94 1a4sC1 ILE 112 H 0.01 0.71 0.21 -0.55 8.25 8.64 1a4sC1 ILE 112 HA 0.01 0.05 0.27 -0.75 4.18 3.75 1a4sC1 ILE 112 HB 0.00 -0.01 -0.26 -0.04 1.89 1.58 1a4sC1 ILE 112 HG12 0.00 0.06 -0.02 -0.04 1.49 1.49 1a4sC1 ILE 112 HG13 0.01 0.21 0.18 -0.04 1.21 1.57 1a4sC1 ILE 112 HG23 -0.01 -0.01 -0.06 -0.04 0.93 0.82 1a4sC1 ILE 112 HD13 0.01 -0.10 -0.36 -0.04 0.88 0.40 1a4sC1 THR 113 H 0.03 0.22 -0.16 -0.55 8.28 7.82 1a4sC1 THR 113 HA 0.06 0.09 0.63 -0.75 4.39 4.42 1a4sC1 THR 113 HB 0.07 -0.03 0.07 -0.04 4.32 4.39 1a4sC1 THR 113 HG23 0.15 -0.00 -0.03 -0.04 1.22 1.30 1a4sC1 GLU 114 H 0.06 0.12 -0.24 -0.55 8.60 8.00 1a4sC1 GLU 114 HA 0.21 0.11 0.38 -0.75 4.29 4.24 1a4sC1 GLU 114 HB2 0.01 0.04 0.11 -0.04 2.09 2.21 1a4sC1 GLU 114 HB3 0.02 -0.01 0.01 -0.04 1.99 1.97 1a4sC1 GLU 114 HG2 0.00 0.05 0.01 -0.04 2.34 2.37 1a4sC1 GLU 114 HG3 0.03 0.04 0.03 -0.04 2.34 2.39 1a4sC1 ALA 115 H 0.04 0.51 -0.08 -0.55 8.40 8.31 1a4sC1 ALA 115 HA 0.02 -0.03 0.09 -0.75 4.34 3.66 1a4sC1 ALA 115 HB3 -0.01 0.01 0.02 -0.04 1.41 1.40 1a4sC1 GLU 116 H 0.02 0.57 -0.20 -0.55 8.60 8.45 1a4sC1 GLU 116 HA -0.01 -0.01 0.43 -0.75 4.29 3.94 1a4sC1 GLU 116 HB2 -0.12 0.14 0.11 -0.04 2.09 2.19 1a4sC1 GLU 116 HB3 -0.10 -0.05 0.04 -0.04 1.99 1.85 1a4sC1 GLU 116 HG2 -0.03 -0.08 0.01 -0.04 2.34 2.21 1a4sC1 GLU 116 HG3 -0.02 0.18 0.10 -0.04 2.34 2.56 1a4sC1 TYR 117 H 0.15 0.36 -0.24 -0.55 8.29 8.01 1a4sC1 TYR 117 HA 0.01 0.03 0.43 -0.75 4.56 4.27 1a4sC1 TYR 117 HB2 0.02 0.18 0.15 -0.04 3.06 3.37 1a4sC1 TYR 117 HB3 0.01 -0.04 -0.01 -0.04 2.98 2.90 1a4sC1 TYR 117 HD2 0.01 0.09 0.06 -0.04 7.15 7.27 1a4sC1 TYR 117 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.79 1a4sC1 ASP 118 H 0.14 0.46 -0.10 -0.55 8.40 8.35 1a4sC1 ASP 118 HA 0.08 0.04 0.41 -0.75 4.63 4.40 1a4sC1 ASP 118 HB2 0.05 0.18 0.11 -0.04 2.71 3.01 1a4sC1 ASP 118 HB3 0.08 -0.17 -0.07 -0.04 2.70 2.50 1a4sC1 ILE 119 H 0.05 0.57 -0.17 -0.55 8.25 8.15 1a4sC1 ILE 119 HA 0.15 -0.00 0.42 -0.75 4.18 4.00 1a4sC1 ILE 119 HB 0.03 0.10 0.11 -0.04 1.89 2.09 1a4sC1 ILE 119 HG12 -0.03 0.30 0.01 -0.04 1.49 1.73 1a4sC1 ILE 119 HG13 -0.15 -0.03 -0.11 -0.04 1.21 0.88 1a4sC1 ILE 119 HG23 -0.03 0.00 -0.04 -0.04 0.93 0.82 1a4sC1 ILE 119 HD13 -0.18 -0.04 -0.18 -0.04 0.88 0.44 1a4sC1 ASP 120 H 0.03 0.56 -0.07 -0.55 8.40 8.37 1a4sC1 ASP 120 HA -0.37 0.02 0.44 -0.75 4.63 3.96 1a4sC1 ASP 120 HB2 -0.06 0.12 0.22 -0.04 2.71 2.95 1a4sC1 ASP 120 HB3 -0.24 -0.04 -0.01 -0.04 2.70 2.37 1a4sC1 ALA 121 H -0.03 0.65 -0.14 -0.55 8.40 8.34 1a4sC1 ALA 121 HA -0.09 -0.02 0.46 -0.75 4.34 3.94 1a4sC1 ALA 121 HB3 0.13 0.03 0.07 -0.04 1.41 1.61 1a4sC1 ALA 122 H 0.07 0.45 -0.28 -0.55 8.40 8.09 1a4sC1 ALA 122 HA 0.18 0.02 0.52 -0.75 4.34 4.30 1a4sC1 ALA 122 HB3 0.27 0.03 0.07 -0.04 1.41 1.74 1a4sC1 TRP 123 H 0.16 0.48 -0.05 -0.55 7.97 8.01 1a4sC1 TRP 123 HA 0.12 0.05 0.40 -0.75 4.62 4.43 1a4sC1 TRP 123 HB2 0.07 -0.01 0.09 -0.04 3.23 3.35 1a4sC1 TRP 123 HB3 0.09 -0.03 0.07 -0.04 3.23 3.32 1a4sC1 TRP 123 HD1 0.05 0.04 -0.17 -0.04 7.22 7.10 1a4sC1 TRP 123 HE1 0.02 -0.05 -0.01 -0.04 10.20 10.12 1a4sC1 TRP 123 HE3 0.07 -0.06 -0.44 -0.04 7.59 7.13 1a4sC1 TRP 123 HZ2 0.02 -0.03 -0.01 -0.04 7.44 7.38 1a4sC1 TRP 123 HZ3 0.05 -0.01 -0.07 -0.04 7.13 7.06 1a4sC1 TRP 123 HH2 0.03 -0.02 -0.03 -0.04 7.19 7.13 1a4sC1 GLN 124 H -0.62 0.63 -0.11 -0.55 8.47 7.82 1a4sC1 GLN 124 HA -0.03 0.02 0.51 -0.75 4.36 4.11 1a4sC1 GLN 124 HB2 -0.35 0.07 0.15 -0.04 2.15 1.97 1a4sC1 GLN 124 HB3 -0.21 -0.07 0.04 -0.04 2.02 1.73 1a4sC1 GLN 124 HG2 -2.10 -0.03 0.01 -0.04 2.40 0.24 1a4sC1 GLN 124 HG3 -1.07 0.06 -0.01 -0.04 2.39 1.33 1a4sC1 GLN 124 HE21 -0.09 -0.02 -0.02 -0.04 6.97 6.80 1a4sC1 GLN 124 HE22 -0.21 -0.01 -0.01 -0.04 7.69 7.42 1a4sC1 CYS 125 H 0.09 0.65 -0.16 -0.55 8.50 8.54 1a4sC1 CYS 125 HA 0.08 -0.03 0.38 -0.75 4.58 4.26 1a4sC1 CYS 125 HB2 0.23 0.01 0.11 -0.04 2.97 3.27 1a4sC1 CYS 125 HB3 0.35 0.14 0.11 -0.04 2.97 3.53 1a4sC1 ILE 126 H 0.26 0.42 -0.17 -0.55 8.25 8.22 1a4sC1 ILE 126 HA 0.32 0.01 0.40 -0.75 4.18 4.16 1a4sC1 ILE 126 HB 0.27 0.06 0.14 -0.04 1.89 2.32 1a4sC1 ILE 126 HG12 0.37 -0.01 -0.01 -0.04 1.49 1.80 1a4sC1 ILE 126 HG13 0.26 0.05 0.05 -0.04 1.21 1.52 1a4sC1 ILE 126 HG23 0.27 -0.01 -0.11 -0.04 0.93 1.03 1a4sC1 ILE 126 HD13 0.06 -0.03 -0.10 -0.04 0.88 0.77 1a4sC1 GLU 127 H 0.29 0.58 -0.15 -0.55 8.60 8.78 1a4sC1 GLU 127 HA 0.19 0.03 0.48 -0.75 4.29 4.24 1a4sC1 GLU 127 HB2 0.40 0.06 0.11 -0.04 2.09 2.62 1a4sC1 GLU 127 HB3 0.29 0.06 0.12 -0.04 1.99 2.42 1a4sC1 GLU 127 HG2 0.19 -0.02 -0.08 -0.04 2.34 2.40 1a4sC1 GLU 127 HG3 0.17 -0.01 0.05 -0.04 2.34 2.51 1a4sC1 TYR 128 H 0.22 0.57 -0.20 -0.55 8.29 8.33 1a4sC1 TYR 128 HA -0.05 -0.01 0.40 -0.75 4.56 4.15 1a4sC1 TYR 128 HB2 -0.10 -0.04 0.04 -0.04 3.06 2.92 1a4sC1 TYR 128 HB3 -0.19 0.12 0.19 -0.04 2.98 3.06 1a4sC1 TYR 128 HD2 -0.74 0.01 -0.10 -0.04 7.15 6.28 1a4sC1 TYR 128 HE2 -0.36 0.05 -0.13 -0.04 6.85 6.37 1a4sC1 TYR 129 H 0.24 0.47 -0.14 -0.55 8.29 8.31 1a4sC1 TYR 129 HA -0.06 0.01 0.04 -0.75 4.56 3.80 1a4sC1 TYR 129 HB2 0.12 0.05 0.01 -0.04 3.06 3.20 1a4sC1 TYR 129 HB3 0.07 0.08 -0.10 -0.04 2.98 2.98 1a4sC1 TYR 129 HD2 0.10 0.07 -0.07 -0.04 7.15 7.21 1a4sC1 TYR 129 HE2 0.05 -0.03 -0.05 -0.04 6.85 6.78 1a4sC1 ALA 130 H 0.19 0.45 -0.14 -0.55 8.40 8.35 1a4sC1 ALA 130 HA 0.13 0.02 0.39 -0.75 4.34 4.12 1a4sC1 ALA 130 HB3 0.13 0.05 0.06 -0.04 1.41 1.62 1a4sC1 GLY 131 H -0.01 0.43 -0.32 -0.55 8.43 7.99 1a4sC1 GLY 131 HA2 -0.02 -0.03 0.43 -0.51 4.01 3.88 1a4sC1 GLY 131 HA3 -0.09 0.02 0.29 -0.51 4.01 3.72 1a4sC1 LEU 132 H -0.17 0.38 -0.18 -0.55 8.37 7.86 1a4sC1 LEU 132 HA -0.10 -0.01 0.42 -0.75 4.35 3.91 1a4sC1 LEU 132 HB2 -0.09 0.10 0.10 -0.04 1.64 1.70 1a4sC1 LEU 132 HB3 0.02 -0.01 -0.01 -0.04 1.64 1.60 1a4sC1 LEU 132 HG -0.12 -0.05 -0.02 -0.04 1.64 1.41 1a4sC1 LEU 132 HD13 -0.63 0.03 -0.12 -0.04 0.93 0.17 1a4sC1 LEU 132 HD23 -0.13 -0.03 -0.14 -0.04 0.89 0.55 1a4sC1 ALA 133 H 0.01 0.38 -0.29 -0.55 8.40 7.95 1a4sC1 ALA 133 HA 0.02 0.04 0.09 -0.75 4.34 3.74 1a4sC1 ALA 133 HB3 0.01 0.03 0.18 -0.04 1.41 1.59 1a4sC1 PRO 134 HA -0.03 -0.05 0.57 -0.51 4.44 4.42 1a4sC1 PRO 134 HB2 -0.02 0.04 -0.06 -0.04 2.28 2.20 1a4sC1 PRO 134 HB3 -0.02 -0.14 0.07 -0.04 2.02 1.89 1a4sC1 PRO 134 HG2 -0.01 0.04 -0.00 -0.04 2.03 2.01 1a4sC1 PRO 134 HG3 -0.02 -0.03 -0.11 -0.04 2.03 1.83 1a4sC1 PRO 134 HD2 -0.02 0.36 -0.36 -0.04 3.68 3.62 1a4sC1 PRO 134 HD3 -0.00 0.29 0.10 -0.04 3.65 3.99 1a4sC1 THR 135 H -0.02 0.55 -0.41 -0.55 8.28 7.86 1a4sC1 THR 135 HA -0.01 -0.01 0.65 -0.75 4.39 4.25 1a4sC1 THR 135 HB -0.03 0.31 0.15 -0.04 4.32 4.71 1a4sC1 THR 135 HG23 -0.02 -0.04 -0.05 -0.04 1.22 1.07 1a4sC1 LEU 136 H -0.00 0.31 -0.03 -0.55 8.37 8.09 1a4sC1 LEU 136 HA 0.02 -0.08 0.33 -0.75 4.35 3.86 1a4sC1 LEU 136 HB2 -0.00 0.23 0.23 -0.04 1.64 2.07 1a4sC1 LEU 136 HB3 0.01 -0.02 -0.03 -0.04 1.64 1.56 1a4sC1 LEU 136 HG 0.04 -0.04 -0.03 -0.04 1.64 1.57 1a4sC1 LEU 136 HD13 0.05 0.01 -0.11 -0.04 0.93 0.84 1a4sC1 LEU 136 HD23 0.03 -0.00 -0.04 -0.04 0.89 0.83 1a4sC1 SER 137 H 0.02 0.19 0.24 -0.55 8.46 8.36 1a4sC1 SER 137 HA 0.02 0.01 0.59 -0.75 4.49 4.36 1a4sC1 SER 137 HB2 0.02 -0.06 0.17 -0.04 3.95 4.04 1a4sC1 SER 137 HB3 0.01 0.22 -0.33 -0.04 3.93 3.79 1a4sC1 GLY 138 H 0.05 0.13 0.15 -0.55 8.43 8.22 1a4sC1 GLY 138 HA2 0.04 0.15 0.72 -0.51 4.01 4.41 1a4sC1 GLY 138 HA3 0.07 0.12 0.30 -0.51 4.01 3.98 1a4sC1 GLN 139 H 0.08 0.01 0.24 -0.55 8.47 8.25 1a4sC1 GLN 139 HA 0.08 0.25 0.86 -0.75 4.36 4.79 1a4sC1 GLN 139 HB2 0.05 -0.06 -0.03 -0.04 2.15 2.07 1a4sC1 GLN 139 HB3 0.06 0.05 -0.04 -0.04 2.02 2.05 1a4sC1 GLN 139 HG2 0.04 0.06 -0.11 -0.04 2.40 2.35 1a4sC1 GLN 139 HG3 0.03 -0.04 -0.21 -0.04 2.39 2.13 1a4sC1 GLN 139 HE21 0.01 -0.02 -0.05 -0.04 6.97 6.88 1a4sC1 GLN 139 HE22 0.02 0.02 -0.04 -0.04 7.69 7.65 1a4sC1 HIS 140 H 0.15 0.25 0.19 -0.55 8.41 8.46 1a4sC1 HIS 140 HA 0.17 0.25 0.89 -0.75 4.63 5.19 1a4sC1 HIS 140 HB2 0.06 0.05 0.10 -0.04 3.26 3.43 1a4sC1 HIS 140 HB3 0.03 -0.04 0.19 -0.04 3.20 3.34 1a4sC1 HIS 140 HD2 0.07 0.01 -0.00 -0.04 6.97 7.01 1a4sC1 HIS 140 HE1 -0.13 -0.04 -0.11 -0.04 7.75 7.43 1a4sC1 ILE 141 H -0.16 0.77 0.30 -0.55 8.25 8.61 1a4sC1 ILE 141 HA 0.02 0.13 0.93 -0.75 4.18 4.51 1a4sC1 ILE 141 HB -0.02 -0.03 0.02 -0.04 1.89 1.82 1a4sC1 ILE 141 HG12 0.02 0.03 -0.04 -0.04 1.49 1.46 1a4sC1 ILE 141 HG13 0.03 -0.04 -0.55 -0.04 1.21 0.62 1a4sC1 ILE 141 HG23 0.00 0.01 -0.17 -0.04 0.93 0.74 1a4sC1 ILE 141 HD13 0.01 -0.00 -0.13 -0.04 0.88 0.71 1a4sC1 GLN 142 H 0.03 0.13 0.15 -0.55 8.47 8.23 1a4sC1 GLN 142 HA 0.05 0.14 0.74 -0.75 4.36 4.53 1a4sC1 GLN 142 HB2 0.04 -0.04 0.15 -0.04 2.15 2.26 1a4sC1 GLN 142 HB3 0.05 0.06 0.07 -0.04 2.02 2.16 1a4sC1 GLN 142 HG2 0.10 0.06 -0.01 -0.04 2.40 2.51 1a4sC1 GLN 142 HG3 0.13 -0.07 -0.08 -0.04 2.39 2.33 1a4sC1 GLN 142 HE21 0.04 -0.01 0.01 -0.04 6.97 6.96 1a4sC1 GLN 142 HE22 0.13 0.02 -0.02 -0.04 7.69 7.78 1a4sC1 LEU 143 H 0.06 0.64 0.29 -0.55 8.37 8.81 1a4sC1 LEU 143 HA 0.01 0.14 0.75 -0.75 4.35 4.50 1a4sC1 LEU 143 HB2 0.02 0.06 -0.27 -0.04 1.64 1.41 1a4sC1 LEU 143 HB3 -0.00 0.01 -0.00 -0.04 1.64 1.61 1a4sC1 LEU 143 HG 0.00 0.00 -0.29 -0.04 1.64 1.31 1a4sC1 LEU 143 HD13 -0.04 -0.01 -0.25 -0.04 0.93 0.59 1a4sC1 LEU 143 HD23 -0.01 0.01 -0.14 -0.04 0.89 0.71 1a4sC1 PRO 144 HA 0.01 -0.01 0.44 -0.51 4.44 4.37 1a4sC1 PRO 144 HB2 -0.00 0.02 0.07 -0.04 2.28 2.34 1a4sC1 PRO 144 HB3 0.00 0.02 0.12 -0.04 2.02 2.11 1a4sC1 PRO 144 HG2 -0.00 0.04 0.08 -0.04 2.03 2.10 1a4sC1 PRO 144 HG3 0.00 0.05 0.08 -0.04 2.03 2.12 1a4sC1 PRO 144 HD2 -0.00 0.10 0.15 -0.04 3.68 3.89 1a4sC1 PRO 144 HD3 0.00 0.17 0.19 -0.04 3.65 3.97 1a4sC1 GLY 145 H 0.01 0.12 0.23 -0.55 8.43 8.25 1a4sC1 GLY 145 HA2 0.01 0.01 0.34 -0.51 4.01 3.86 1a4sC1 GLY 145 HA3 0.01 0.06 0.18 -0.51 4.01 3.75 1a4sC1 GLY 146 H 0.03 0.18 -0.01 -0.55 8.43 8.09 1a4sC1 GLY 146 HA2 0.06 -0.01 0.36 -0.51 4.01 3.91 1a4sC1 GLY 146 HA3 0.05 0.06 0.48 -0.51 4.01 4.09 1a4sC1 ALA 147 H 0.04 0.21 -0.43 -0.55 8.40 7.67 1a4sC1 ALA 147 HA 0.06 0.06 0.60 -0.75 4.34 4.30 1a4sC1 ALA 147 HB3 -0.02 -0.01 -0.01 -0.04 1.41 1.33 1a4sC1 PHE 148 H -0.15 0.49 0.38 -0.55 8.34 8.50 1a4sC1 PHE 148 HA -0.07 0.09 0.75 -0.75 4.62 4.64 1a4sC1 PHE 148 HB2 -0.26 0.11 0.16 -0.04 3.15 3.12 1a4sC1 PHE 148 HB3 -0.03 0.02 -0.04 -0.04 3.06 2.98 1a4sC1 PHE 148 HD2 -0.03 0.07 -0.11 -0.04 7.28 7.17 1a4sC1 PHE 148 HE2 0.16 0.01 -0.07 -0.04 7.38 7.43 1a4sC1 PHE 148 HZ 0.11 -0.00 -0.05 -0.04 7.32 7.33 1a4sC1 ALA 149 H 0.00 0.60 0.34 -0.55 8.40 8.79 1a4sC1 ALA 149 HA -0.20 0.27 1.05 -0.75 4.34 4.70 1a4sC1 ALA 149 HB3 -0.09 -0.02 0.02 -0.04 1.41 1.28 1a4sC1 TYR 150 H -0.28 0.64 0.41 -0.55 8.29 8.51 1a4sC1 TYR 150 HA 0.04 0.21 0.92 -0.75 4.56 4.98 1a4sC1 TYR 150 HB2 0.11 0.17 0.24 -0.04 3.06 3.54 1a4sC1 TYR 150 HB3 0.21 -0.06 0.08 -0.04 2.98 3.17 1a4sC1 TYR 150 HD2 0.10 0.03 -0.21 -0.04 7.15 7.04 1a4sC1 TYR 150 HE2 0.02 -0.00 -0.09 -0.04 6.85 6.74 1a4sC1 THR 151 H 0.15 0.40 0.35 -0.55 8.28 8.63 1a4sC1 THR 151 HA -0.02 0.40 1.03 -0.75 4.39 5.05 1a4sC1 THR 151 HB 0.02 0.08 0.04 -0.04 4.32 4.42 1a4sC1 THR 151 HG23 -0.01 -0.01 -0.13 -0.04 1.22 1.03 1a4sC1 ARG 152 H 0.04 0.56 0.33 -0.55 8.46 8.84 1a4sC1 ARG 152 HA 0.12 0.15 0.95 -0.75 4.34 4.81 1a4sC1 ARG 152 HB2 0.06 -0.02 0.08 -0.04 1.90 1.98 1a4sC1 ARG 152 HB3 0.08 0.10 -0.03 -0.04 1.80 1.91 1a4sC1 ARG 152 HG2 0.28 0.02 -0.07 -0.04 1.67 1.86 1a4sC1 ARG 152 HG3 0.18 -0.03 -0.11 -0.04 1.67 1.67 1a4sC1 ARG 152 HD2 0.21 -0.05 -0.05 -0.04 3.22 3.29 1a4sC1 ARG 152 HD3 0.08 0.02 -0.04 -0.04 3.22 3.24 1a4sC1 ARG 153 H 0.05 0.14 0.01 -0.55 8.46 8.11 1a4sC1 ARG 153 HA 0.03 0.15 0.75 -0.75 4.34 4.52 1a4sC1 ARG 153 HB2 0.03 0.00 -0.22 -0.04 1.90 1.67 1a4sC1 ARG 153 HB3 0.03 -0.02 -0.04 -0.04 1.80 1.73 1a4sC1 ARG 153 HG2 0.03 0.09 -0.22 -0.04 1.67 1.53 1a4sC1 ARG 153 HG3 0.02 0.01 -0.13 -0.04 1.67 1.54 1a4sC1 ARG 153 HD2 0.03 -0.10 -0.06 -0.04 3.22 3.04 1a4sC1 ARG 153 HD3 0.03 0.04 -0.13 -0.04 3.22 3.12 1a4sC1 GLU 154 H 0.03 0.69 0.39 -0.55 8.60 9.17 1a4sC1 GLU 154 HA 0.04 0.20 0.91 -0.75 4.29 4.69 1a4sC1 GLU 154 HB2 0.03 -0.00 0.03 -0.04 2.09 2.11 1a4sC1 GLU 154 HB3 0.06 0.10 -0.02 -0.04 1.99 2.09 1a4sC1 GLU 154 HG2 0.04 0.04 -0.19 -0.04 2.34 2.19 1a4sC1 GLU 154 HG3 0.04 -0.04 -0.29 -0.04 2.34 2.01 1a4sC1 PRO 155 HA 0.09 0.22 0.43 -0.51 4.44 4.66 1a4sC1 PRO 155 HB2 0.31 -0.13 -0.13 -0.04 2.28 2.29 1a4sC1 PRO 155 HB3 0.20 0.12 -0.20 -0.04 2.02 2.10 1a4sC1 PRO 155 HG2 0.24 -0.07 0.06 -0.04 2.03 2.21 1a4sC1 PRO 155 HG3 0.12 0.14 0.18 -0.04 2.03 2.43 1a4sC1 PRO 155 HD2 0.08 -0.02 0.23 -0.04 3.68 3.93 1a4sC1 PRO 155 HD3 0.05 0.21 0.27 -0.04 3.65 4.14 1a4sC1 LEU 156 H 0.03 0.15 0.08 -0.55 8.37 8.09 1a4sC1 LEU 156 HA -0.07 0.17 0.67 -0.75 4.35 4.36 1a4sC1 LEU 156 HB2 -0.05 -0.02 -0.03 -0.04 1.64 1.50 1a4sC1 LEU 156 HB3 -0.14 -0.05 -0.23 -0.04 1.64 1.18 1a4sC1 LEU 156 HG -0.45 -0.00 -0.15 -0.04 1.64 1.00 1a4sC1 LEU 156 HD13 -0.16 0.04 -0.44 -0.04 0.93 0.32 1a4sC1 LEU 156 HD23 -0.14 0.01 -0.18 -0.04 0.89 0.55 1a4sC1 GLY 157 H -0.17 0.15 0.04 -0.55 8.43 7.91 1a4sC1 GLY 157 HA2 -1.47 0.06 0.27 -0.51 4.01 2.36 1a4sC1 GLY 157 HA3 -0.40 0.16 0.81 -0.51 4.01 4.06 1a4sC1 VAL 158 H -0.20 0.24 0.17 -0.55 8.24 7.90 1a4sC1 VAL 158 HA -0.09 0.16 0.77 -0.75 4.13 4.21 1a4sC1 VAL 158 HB -0.08 0.12 0.24 -0.04 2.12 2.37 1a4sC1 VAL 158 HG13 -0.06 -0.02 -0.17 -0.04 0.97 0.67 1a4sC1 VAL 158 HG23 -0.08 -0.00 -0.10 -0.04 0.95 0.73 1a4sC1 CYS 159 H 0.00 0.65 0.31 -0.55 8.50 8.92 1a4sC1 CYS 159 HA 0.03 0.21 1.06 -0.75 4.58 5.13 1a4sC1 CYS 159 HB2 0.13 -0.01 0.09 -0.04 2.97 3.14 1a4sC1 CYS 159 HB3 0.19 0.01 -0.07 -0.04 2.97 3.07 1a4sC1 ALA 160 H 0.06 0.81 0.38 -0.55 8.40 9.11 1a4sC1 ALA 160 HA 0.08 0.38 1.03 -0.75 4.34 5.06 1a4sC1 ALA 160 HB3 0.05 -0.03 0.00 -0.04 1.41 1.39 1a4sC1 GLY 161 H 0.16 0.48 0.40 -0.55 8.43 8.93 1a4sC1 GLY 161 HA2 0.11 0.30 1.04 -0.51 4.01 4.96 1a4sC1 GLY 161 HA3 0.12 -0.03 0.28 -0.51 4.01 3.86 1a4sC1 ILE 162 H 0.12 0.70 0.35 -0.55 8.25 8.87 1a4sC1 ILE 162 HA 0.13 0.17 0.99 -0.75 4.18 4.71 1a4sC1 ILE 162 HB 0.33 -0.03 0.19 -0.04 1.89 2.34 1a4sC1 ILE 162 HG12 0.14 -0.02 0.04 -0.04 1.49 1.61 1a4sC1 ILE 162 HG13 0.13 -0.01 -0.27 -0.04 1.21 1.03 1a4sC1 ILE 162 HG23 0.22 0.00 -0.03 -0.04 0.93 1.08 1a4sC1 ILE 162 HD13 0.14 0.01 -0.07 -0.04 0.88 0.92 1a4sC1 LEU 163 H 0.07 0.53 0.18 -0.55 8.37 8.60 1a4sC1 LEU 163 HA -0.09 0.17 0.78 -0.75 4.35 4.45 1a4sC1 LEU 163 HB2 0.04 -0.11 -0.02 -0.04 1.64 1.52 1a4sC1 LEU 163 HB3 -0.05 -0.05 0.04 -0.04 1.64 1.54 1a4sC1 LEU 163 HG 0.12 0.12 -0.30 -0.04 1.64 1.54 1a4sC1 LEU 163 HD13 -0.19 -0.02 -0.13 -0.04 0.93 0.56 1a4sC1 LEU 163 HD23 -0.07 0.01 -0.38 -0.04 0.89 0.41 1a4sC1 ALA 164 H -0.11 0.11 0.14 -0.55 8.40 7.99 1a4sC1 ALA 164 HA -0.10 0.20 0.83 -0.75 4.34 4.52 1a4sC1 ALA 164 HB3 -0.33 0.00 0.01 -0.04 1.41 1.05 1a4sC1 TRP 165 H -0.59 0.18 0.16 -0.55 7.97 7.16 1a4sC1 TRP 165 HA 0.04 0.16 0.54 -0.75 4.62 4.62 1a4sC1 TRP 165 HB2 0.05 0.14 0.09 -0.04 3.23 3.48 1a4sC1 TRP 165 HB3 0.05 -0.10 0.04 -0.04 3.23 3.19 1a4sC1 TRP 165 HD1 0.04 -0.03 0.08 -0.04 7.22 7.27 1a4sC1 TRP 165 HE1 0.02 0.01 0.03 -0.04 10.20 10.22 1a4sC1 TRP 165 HE3 0.06 0.05 -0.37 -0.04 7.59 7.29 1a4sC1 TRP 165 HZ2 0.19 0.03 0.01 -0.04 7.44 7.62 1a4sC1 TRP 165 HZ3 0.06 0.10 0.04 -0.04 7.13 7.29 1a4sC1 TRP 165 HH2 0.32 0.15 0.05 -0.04 7.19 7.67 1a4sC1 ASN 166 H -0.36 0.00 -0.12 -0.55 8.53 7.51 1a4sC1 ASN 166 HA 0.16 0.25 0.69 -0.75 4.76 5.11 1a4sC1 ASN 166 HB2 -0.14 0.22 0.17 -0.04 2.88 3.09 1a4sC1 ASN 166 HB3 -0.66 -0.03 0.08 -0.04 2.79 2.14 1a4sC1 ASN 166 HD21 0.11 -0.18 -0.02 -0.04 7.03 6.89 1a4sC1 ASN 166 HD22 -0.06 0.76 0.07 -0.04 7.74 8.46 1a4sC1 TYR 167 H 0.05 0.06 -0.31 -0.55 8.29 7.54 1a4sC1 TYR 167 HA -0.06 0.21 0.67 -0.75 4.56 4.63 1a4sC1 TYR 167 HB2 -0.23 -0.01 0.04 -0.04 3.06 2.82 1a4sC1 TYR 167 HB3 -0.27 -0.12 0.12 -0.04 2.98 2.66 1a4sC1 TYR 167 HD2 -0.17 -0.11 -0.17 -0.04 7.15 6.66 1a4sC1 TYR 167 HE2 -0.11 0.02 -0.07 -0.04 6.85 6.64 1a4sC1 PRO 168 HA 0.04 0.15 0.32 -0.51 4.44 4.44 1a4sC1 PRO 168 HB2 0.12 -0.09 0.05 -0.04 2.28 2.32 1a4sC1 PRO 168 HB3 0.12 0.15 0.09 -0.04 2.02 2.34 1a4sC1 PRO 168 HG2 0.10 0.08 0.04 -0.04 2.03 2.21 1a4sC1 PRO 168 HG3 0.15 0.11 0.03 -0.04 2.03 2.28 1a4sC1 PRO 168 HD2 0.03 0.06 0.00 -0.04 3.68 3.73 1a4sC1 PRO 168 HD3 0.03 0.27 -0.56 -0.04 3.65 3.35 1a4sC1 PHE 169 H 0.17 0.15 -0.10 -0.55 8.34 8.01 1a4sC1 PHE 169 HA -0.01 0.11 0.36 -0.75 4.62 4.33 1a4sC1 PHE 169 HB2 0.01 -0.03 -0.01 -0.04 3.15 3.08 1a4sC1 PHE 169 HB3 -0.01 0.00 -0.08 -0.04 3.06 2.93 1a4sC1 PHE 169 HD2 0.02 -0.01 -0.22 -0.04 7.28 7.03 1a4sC1 PHE 169 HE2 0.04 0.01 -0.07 -0.04 7.38 7.32 1a4sC1 PHE 169 HZ 0.00 0.06 -0.07 -0.04 7.32 7.27 1a4sC1 MET 170 H 0.06 0.03 -0.28 -0.55 8.47 7.73 1a4sC1 MET 170 HA -0.13 0.10 0.46 -0.75 4.52 4.20 1a4sC1 MET 170 HB2 -0.07 -0.00 0.03 -0.04 2.15 2.07 1a4sC1 MET 170 HB3 -0.29 0.00 0.01 -0.04 2.03 1.71 1a4sC1 MET 170 HG2 -1.58 -0.01 -0.21 -0.04 2.63 0.80 1a4sC1 MET 170 HG3 -0.32 0.03 -0.06 -0.04 2.56 2.17 1a4sC1 MET 170 HE3 -1.45 -0.00 -0.11 -0.04 2.10 0.50 1a4sC1 ILE 171 H -0.21 0.63 -0.11 -0.55 8.25 8.01 1a4sC1 ILE 171 HA -0.31 0.07 0.36 -0.75 4.18 3.54 1a4sC1 ILE 171 HB -0.20 -0.04 0.06 -0.04 1.89 1.67 1a4sC1 ILE 171 HG12 -0.03 0.00 0.03 -0.04 1.49 1.45 1a4sC1 ILE 171 HG13 -0.02 0.03 -0.01 -0.04 1.21 1.16 1a4sC1 ILE 171 HG23 -0.09 0.06 -0.01 -0.04 0.93 0.85 1a4sC1 ILE 171 HD13 -0.07 -0.01 -0.03 -0.04 0.88 0.72 1a4sC1 ALA 172 H -0.23 0.37 -0.27 -0.55 8.40 7.72 1a4sC1 ALA 172 HA -0.51 0.02 0.29 -0.75 4.34 3.39 1a4sC1 ALA 172 HB3 -0.62 0.03 0.05 -0.04 1.41 0.83 1a4sC1 ALA 173 H -0.29 0.40 -0.26 -0.55 8.40 7.71 1a4sC1 ALA 173 HA -0.01 0.01 0.45 -0.75 4.34 4.03 1a4sC1 ALA 173 HB3 -0.05 0.05 0.12 -0.04 1.41 1.49 1a4sC1 TRP 174 H 0.10 0.61 -0.03 -0.55 7.97 8.11 1a4sC1 TRP 174 HA 0.02 -0.00 0.45 -0.75 4.62 4.33 1a4sC1 TRP 174 HB2 -0.04 0.01 0.08 -0.04 3.23 3.25 1a4sC1 TRP 174 HB3 0.01 -0.02 -0.03 -0.04 3.23 3.15 1a4sC1 TRP 174 HD1 0.02 -0.04 -0.11 -0.04 7.22 7.05 1a4sC1 TRP 174 HE1 -0.04 0.02 -0.14 -0.04 10.20 10.00 1a4sC1 TRP 174 HE3 -0.00 0.02 -0.10 -0.04 7.59 7.47 1a4sC1 TRP 174 HZ2 -0.13 0.01 -0.10 -0.04 7.44 7.17 1a4sC1 TRP 174 HZ3 -0.28 -0.00 -0.12 -0.04 7.13 6.69 1a4sC1 TRP 174 HH2 -0.32 -0.01 -0.12 -0.04 7.19 6.70 1a4sC1 LYS 175 H 0.03 0.42 -0.33 -0.55 8.42 7.99 1a4sC1 LYS 175 HA 0.00 0.12 0.65 -0.75 4.32 4.34 1a4sC1 LYS 175 HB2 -0.05 0.04 0.06 -0.04 1.87 1.87 1a4sC1 LYS 175 HB3 0.07 -0.00 -0.03 -0.04 1.79 1.78 1a4sC1 LYS 175 HG2 0.13 0.01 -0.17 -0.04 1.46 1.38 1a4sC1 LYS 175 HG3 0.05 0.09 -0.07 -0.04 1.46 1.48 1a4sC1 LYS 175 HD2 0.02 -0.07 -0.12 -0.04 1.69 1.47 1a4sC1 LYS 175 HD3 0.10 0.03 -0.09 -0.04 1.68 1.68 1a4sC1 LYS 175 HE2 -0.00 -0.10 -0.16 -0.04 2.99 2.69 1a4sC1 LYS 175 HE3 -0.00 0.13 -0.22 -0.04 2.99 2.85 1a4sC1 CYS 176 H -0.07 0.50 0.00 -0.55 8.50 8.39 1a4sC1 CYS 176 HA -0.11 0.04 0.19 -0.75 4.58 3.95 1a4sC1 CYS 176 HB2 0.08 0.01 0.10 -0.04 2.97 3.12 1a4sC1 CYS 176 HB3 -0.10 -0.03 -0.05 -0.04 2.97 2.75 1a4sC1 ALA 177 H 0.01 0.59 -0.24 -0.55 8.40 8.22 1a4sC1 ALA 177 HA 0.09 -0.01 0.18 -0.75 4.34 3.85 1a4sC1 ALA 177 HB3 0.24 -0.00 -0.05 -0.04 1.41 1.56 1a4sC1 PRO 178 HA -0.59 0.02 0.33 -0.51 4.44 3.69 1a4sC1 PRO 178 HB2 -0.50 0.10 -0.12 -0.04 2.28 1.72 1a4sC1 PRO 178 HB3 -1.07 -0.05 -0.03 -0.04 2.02 0.82 1a4sC1 PRO 178 HG2 -0.68 0.12 0.05 -0.04 2.03 1.48 1a4sC1 PRO 178 HG3 -0.35 -0.03 0.08 -0.04 2.03 1.70 1a4sC1 PRO 178 HD2 -0.23 0.08 -0.30 -0.04 3.68 3.18 1a4sC1 PRO 178 HD3 -0.47 0.00 0.07 -0.04 3.65 3.22 1a4sC1 ALA 179 H -0.68 0.37 -0.27 -0.55 8.40 7.28 1a4sC1 ALA 179 HA -0.26 0.04 0.28 -0.75 4.34 3.64 1a4sC1 ALA 179 HB3 -0.24 0.01 -0.02 -0.04 1.41 1.11 1a4sC1 LEU 180 H -0.13 0.61 -0.12 -0.55 8.37 8.19 1a4sC1 LEU 180 HA 0.24 0.17 0.51 -0.75 4.35 4.51 1a4sC1 LEU 180 HB2 -0.12 0.22 0.10 -0.04 1.64 1.79 1a4sC1 LEU 180 HB3 0.16 -0.05 -0.13 -0.04 1.64 1.57 1a4sC1 LEU 180 HG -0.59 0.02 0.01 -0.04 1.64 1.03 1a4sC1 LEU 180 HD13 -0.32 0.02 -0.10 -0.04 0.93 0.49 1a4sC1 LEU 180 HD23 -0.99 -0.05 -0.09 -0.04 0.89 -0.27 1a4sC1 ALA 181 H 0.06 0.59 -0.05 -0.55 8.40 8.45 1a4sC1 ALA 181 HA 0.16 -0.02 0.38 -0.75 4.34 4.11 1a4sC1 ALA 181 HB3 0.13 -0.03 -0.05 -0.04 1.41 1.42 1a4sC1 CYS 182 H 0.06 0.46 -0.34 -0.55 8.50 8.13 1a4sC1 CYS 182 HA 0.05 0.05 0.60 -0.75 4.58 4.53 1a4sC1 CYS 182 HB2 0.09 0.12 0.06 -0.04 2.97 3.21 1a4sC1 CYS 182 HB3 0.10 0.05 0.00 -0.04 2.97 3.08 1a4sC1 GLY 183 H 0.21 0.37 -0.42 -0.55 8.43 8.04 1a4sC1 GLY 183 HA2 -0.05 0.03 0.24 -0.51 4.01 3.72 1a4sC1 GLY 183 HA3 0.05 0.10 0.54 -0.51 4.01 4.18 1a4sC1 ASN 184 H 0.25 0.48 0.07 -0.55 8.53 8.77 1a4sC1 ASN 184 HA 0.29 0.10 0.97 -0.75 4.76 5.36 1a4sC1 ASN 184 HB2 0.10 -0.01 -0.07 -0.04 2.88 2.85 1a4sC1 ASN 184 HB3 0.06 0.11 0.18 -0.04 2.79 3.10 1a4sC1 ASN 184 HD21 0.17 0.60 0.18 -0.04 7.03 7.93 1a4sC1 ASN 184 HD22 0.13 0.32 0.21 -0.04 7.74 8.35 1a4sC1 ALA 185 H 0.03 0.47 0.35 -0.55 8.40 8.71 1a4sC1 ALA 185 HA -0.05 0.20 0.88 -0.75 4.34 4.62 1a4sC1 ALA 185 HB3 0.05 -0.02 0.14 -0.04 1.41 1.54 1a4sC1 VAL 186 H -0.04 0.81 0.44 -0.55 8.24 8.90 1a4sC1 VAL 186 HA 0.03 0.29 1.11 -0.75 4.13 4.81 1a4sC1 VAL 186 HB 0.03 -0.08 0.12 -0.04 2.12 2.15 1a4sC1 VAL 186 HG13 0.20 -0.02 -0.24 -0.04 0.97 0.87 1a4sC1 VAL 186 HG23 -0.03 0.02 -0.25 -0.04 0.95 0.64 1a4sC1 VAL 187 H 0.05 0.64 0.29 -0.55 8.24 8.67 1a4sC1 VAL 187 HA 0.00 0.16 0.94 -0.75 4.13 4.48 1a4sC1 VAL 187 HB -0.02 -0.00 0.08 -0.04 2.12 2.14 1a4sC1 VAL 187 HG13 -0.05 -0.02 -0.19 -0.04 0.97 0.67 1a4sC1 VAL 187 HG23 -0.07 -0.01 -0.24 -0.04 0.95 0.59 1a4sC1 PHE 188 H -0.16 0.62 0.34 -0.55 8.34 8.60 1a4sC1 PHE 188 HA 0.05 0.24 1.14 -0.75 4.62 5.30 1a4sC1 PHE 188 HB2 0.05 -0.01 0.10 -0.04 3.15 3.25 1a4sC1 PHE 188 HB3 0.04 0.01 -0.02 -0.04 3.06 3.05 1a4sC1 PHE 188 HD2 0.04 -0.00 -0.21 -0.04 7.28 7.07 1a4sC1 PHE 188 HE2 0.05 -0.07 -0.10 -0.04 7.38 7.22 1a4sC1 PHE 188 HZ 0.01 0.12 -0.04 -0.04 7.32 7.37 1a4sC1 LYS 189 H 0.28 0.55 0.30 -0.55 8.42 8.99 1a4sC1 LYS 189 HA 0.13 0.44 1.09 -0.75 4.32 5.22 1a4sC1 LYS 189 HB2 0.10 -0.06 -0.08 -0.04 1.87 1.79 1a4sC1 LYS 189 HB3 0.13 -0.09 0.24 -0.04 1.79 2.02 1a4sC1 LYS 189 HG2 0.12 0.23 -0.16 -0.04 1.46 1.61 1a4sC1 LYS 189 HG3 0.10 0.12 -0.14 -0.04 1.46 1.50 1a4sC1 LYS 189 HD2 0.08 -0.18 -0.38 -0.04 1.69 1.18 1a4sC1 LYS 189 HD3 0.09 -0.01 -0.30 -0.04 1.68 1.42 1a4sC1 LYS 189 HE2 0.10 -0.04 -0.14 -0.04 2.99 2.87 1a4sC1 LYS 189 HE3 0.12 -0.04 -0.04 -0.04 2.99 2.99 1a4sC1 PRO 190 HA 0.17 -0.02 0.39 -0.51 4.44 4.47 1a4sC1 PRO 190 HB2 0.15 0.03 -0.10 -0.04 2.28 2.31 1a4sC1 PRO 190 HB3 0.18 0.07 0.07 -0.04 2.02 2.29 1a4sC1 PRO 190 HG2 0.17 0.10 0.04 -0.04 2.03 2.31 1a4sC1 PRO 190 HG3 0.40 -0.03 -0.01 -0.04 2.03 2.36 1a4sC1 PRO 190 HD2 0.13 0.13 0.18 -0.04 3.68 4.08 1a4sC1 PRO 190 HD3 0.17 0.21 0.06 -0.04 3.65 4.04 1a4sC1 SER 191 H 0.14 0.09 -0.06 -0.55 8.46 8.08 1a4sC1 SER 191 HA 0.16 0.19 0.68 -0.75 4.49 4.77 1a4sC1 SER 191 HB2 0.27 0.02 -0.06 -0.04 3.95 4.14 1a4sC1 SER 191 HB3 0.27 -0.02 -0.07 -0.04 3.93 4.06 1a4sC1 PRO 192 HA 0.09 0.07 0.24 -0.51 4.44 4.33 1a4sC1 PRO 192 HB2 0.06 0.04 0.01 -0.04 2.28 2.35 1a4sC1 PRO 192 HB3 0.08 -0.02 -0.09 -0.04 2.02 1.95 1a4sC1 PRO 192 HG2 0.08 0.03 0.06 -0.04 2.03 2.16 1a4sC1 PRO 192 HG3 0.09 -0.07 0.04 -0.04 2.03 2.05 1a4sC1 PRO 192 HD2 0.16 0.02 0.26 -0.04 3.68 4.07 1a4sC1 PRO 192 HD3 0.12 0.36 0.31 -0.04 3.65 4.41 1a4sC1 MET 193 H 0.11 -0.01 -0.47 -0.55 8.47 7.56 1a4sC1 MET 193 HA 0.05 0.15 0.42 -0.75 4.52 4.39 1a4sC1 MET 193 HB2 -0.02 -0.09 0.05 -0.04 2.15 2.04 1a4sC1 MET 193 HB3 -0.07 0.16 0.12 -0.04 2.03 2.19 1a4sC1 MET 193 HG2 0.00 0.08 0.03 -0.04 2.63 2.70 1a4sC1 MET 193 HG3 -0.02 -0.10 -0.01 -0.04 2.56 2.39 1a4sC1 MET 193 HE3 -0.48 -0.02 0.01 -0.04 2.10 1.57 1a4sC1 THR 194 H 0.13 0.26 -0.40 -0.55 8.28 7.72 1a4sC1 THR 194 HA 0.09 0.24 0.91 -0.75 4.39 4.87 1a4sC1 THR 194 HB 0.13 -0.13 0.14 -0.04 4.32 4.41 1a4sC1 THR 194 HG23 0.17 0.07 -0.12 -0.04 1.22 1.30 1a4sC1 PRO 195 HA 0.11 0.12 0.22 -0.51 4.44 4.39 1a4sC1 PRO 195 HB2 0.06 -0.00 -0.06 -0.04 2.28 2.24 1a4sC1 PRO 195 HB3 0.07 0.03 -0.03 -0.04 2.02 2.05 1a4sC1 PRO 195 HG2 0.04 -0.02 -0.06 -0.04 2.03 1.94 1a4sC1 PRO 195 HG3 0.04 0.09 -0.06 -0.04 2.03 2.05 1a4sC1 PRO 195 HD2 0.05 0.16 -0.11 -0.04 3.68 3.75 1a4sC1 PRO 195 HD3 0.07 0.25 -0.50 -0.04 3.65 3.42 1a4sC1 VAL 196 H 0.07 0.14 -0.21 -0.55 8.24 7.69 1a4sC1 VAL 196 HA 0.05 0.20 0.23 -0.75 4.13 3.86 1a4sC1 VAL 196 HB 0.03 0.04 -0.05 -0.04 2.12 2.09 1a4sC1 VAL 196 HG13 0.03 0.02 -0.05 -0.04 0.97 0.94 1a4sC1 VAL 196 HG23 0.03 -0.01 -0.20 -0.04 0.95 0.73 1a4sC1 THR 197 H 0.10 0.16 -0.06 -0.55 8.28 7.93 1a4sC1 THR 197 HA 0.12 0.08 0.32 -0.75 4.39 4.16 1a4sC1 THR 197 HB 0.24 0.02 0.03 -0.04 4.32 4.56 1a4sC1 THR 197 HG23 0.04 0.01 -0.10 -0.04 1.22 1.13 1a4sC1 GLY 198 H 0.17 0.17 -0.44 -0.55 8.43 7.78 1a4sC1 GLY 198 HA2 0.22 0.01 0.22 -0.51 4.01 3.95 1a4sC1 GLY 198 HA3 0.33 0.13 0.20 -0.51 4.01 4.16 1a4sC1 VAL 199 H 0.08 0.38 -0.28 -0.55 8.24 7.88 1a4sC1 VAL 199 HA -0.12 0.04 0.26 -0.75 4.13 3.56 1a4sC1 VAL 199 HB -0.10 0.03 -0.03 -0.04 2.12 1.97 1a4sC1 VAL 199 HG13 0.02 0.05 0.08 -0.04 0.97 1.08 1a4sC1 VAL 199 HG23 -0.22 -0.00 -0.07 -0.04 0.95 0.62 1a4sC1 ILE 200 H 0.09 0.25 -0.24 -0.55 8.25 7.80 1a4sC1 ILE 200 HA 0.01 0.01 0.23 -0.75 4.18 3.67 1a4sC1 ILE 200 HB 0.21 0.16 0.13 -0.04 1.89 2.35 1a4sC1 ILE 200 HG12 0.05 0.06 0.05 -0.04 1.49 1.60 1a4sC1 ILE 200 HG13 0.03 -0.05 -0.00 -0.04 1.21 1.15 1a4sC1 ILE 200 HG23 0.07 -0.01 -0.10 -0.04 0.93 0.84 1a4sC1 ILE 200 HD13 0.00 -0.01 -0.02 -0.04 0.88 0.81 1a4sC1 LEU 201 H 0.21 0.36 -0.19 -0.55 8.37 8.21 1a4sC1 LEU 201 HA 0.08 -0.00 0.35 -0.75 4.35 4.03 1a4sC1 LEU 201 HB2 -0.39 -0.05 0.05 -0.04 1.64 1.21 1a4sC1 LEU 201 HB3 0.11 0.15 0.07 -0.04 1.64 1.93 1a4sC1 LEU 201 HG 0.21 0.03 -0.31 -0.04 1.64 1.53 1a4sC1 LEU 201 HD13 -0.30 -0.01 -0.04 -0.04 0.93 0.54 1a4sC1 LEU 201 HD23 -0.23 0.01 -0.19 -0.04 0.89 0.44 1a4sC1 ALA 202 H 0.12 0.41 -0.19 -0.55 8.40 8.19 1a4sC1 ALA 202 HA 0.32 0.01 0.42 -0.75 4.34 4.34 1a4sC1 ALA 202 HB3 -0.06 0.04 -0.06 -0.04 1.41 1.29 1a4sC1 GLU 203 H -0.15 0.57 -0.15 -0.55 8.60 8.31 1a4sC1 GLU 203 HA 0.06 0.01 0.36 -0.75 4.29 3.97 1a4sC1 GLU 203 HB2 -0.05 0.09 0.15 -0.04 2.09 2.25 1a4sC1 GLU 203 HB3 0.00 -0.05 0.05 -0.04 1.99 1.95 1a4sC1 GLU 203 HG2 -0.13 -0.03 -0.05 -0.04 2.34 2.08 1a4sC1 GLU 203 HG3 -0.43 0.17 -0.03 -0.04 2.34 2.00 1a4sC1 ILE 204 H 0.02 0.64 -0.08 -0.55 8.25 8.29 1a4sC1 ILE 204 HA 0.02 -0.03 0.28 -0.75 4.18 3.70 1a4sC1 ILE 204 HB -0.06 0.12 0.17 -0.04 1.89 2.08 1a4sC1 ILE 204 HG12 -0.00 -0.04 -0.03 -0.04 1.49 1.38 1a4sC1 ILE 204 HG13 0.02 -0.01 -0.00 -0.04 1.21 1.17 1a4sC1 ILE 204 HG23 -0.14 -0.01 -0.10 -0.04 0.93 0.64 1a4sC1 ILE 204 HD13 0.06 -0.02 -0.13 -0.04 0.88 0.74 1a4sC1 PHE 205 H 0.10 0.51 -0.16 -0.55 8.34 8.23 1a4sC1 PHE 205 HA 0.01 0.03 0.33 -0.75 4.62 4.24 1a4sC1 PHE 205 HB2 -0.01 0.11 0.06 -0.04 3.15 3.27 1a4sC1 PHE 205 HB3 -0.17 -0.03 -0.09 -0.04 3.06 2.72 1a4sC1 PHE 205 HD2 0.00 0.01 -0.10 -0.04 7.28 7.16 1a4sC1 PHE 205 HE2 0.03 -0.02 -0.10 -0.04 7.38 7.25 1a4sC1 PHE 205 HZ 0.04 -0.03 -0.12 -0.04 7.32 7.18 1a4sC1 HIS 206 H 0.32 0.38 -0.24 -0.55 8.41 8.33 1a4sC1 HIS 206 HA 0.09 0.07 0.63 -0.75 4.63 4.67 1a4sC1 HIS 206 HB2 0.13 0.10 0.20 -0.04 3.26 3.66 1a4sC1 HIS 206 HB3 0.10 -0.02 0.08 -0.04 3.20 3.31 1a4sC1 HIS 206 HD2 0.06 0.06 0.05 -0.04 6.97 7.10 1a4sC1 HIS 206 HE1 0.21 0.20 0.05 -0.04 7.75 8.17 1a4sC1 GLU 207 H 0.14 0.58 0.01 -0.55 8.60 8.79 1a4sC1 GLU 207 HA 0.09 -0.03 0.24 -0.75 4.29 3.83 1a4sC1 GLU 207 HB2 0.05 0.11 0.16 -0.04 2.09 2.37 1a4sC1 GLU 207 HB3 0.04 -0.03 -0.10 -0.04 1.99 1.86 1a4sC1 GLU 207 HG2 0.04 -0.03 0.03 -0.04 2.34 2.33 1a4sC1 GLU 207 HG3 0.06 0.01 0.00 -0.04 2.34 2.37 1a4sC1 ALA 208 H 0.08 0.42 -0.32 -0.55 8.40 8.04 1a4sC1 ALA 208 HA 0.06 0.00 0.44 -0.75 4.34 4.09 1a4sC1 ALA 208 HB3 0.09 0.02 0.02 -0.04 1.41 1.49 1a4sC1 GLY 209 H 0.07 0.34 -0.28 -0.55 8.43 8.02 1a4sC1 GLY 209 HA2 0.08 -0.02 0.17 -0.51 4.01 3.73 1a4sC1 GLY 209 HA3 0.10 0.13 0.79 -0.51 4.01 4.53 1a4sC1 VAL 210 H -0.03 0.37 0.15 -0.55 8.24 8.19 1a4sC1 VAL 210 HA -0.17 0.11 0.58 -0.75 4.13 3.90 1a4sC1 VAL 210 HB -0.19 0.29 0.04 -0.04 2.12 2.22 1a4sC1 VAL 210 HG13 -0.58 -0.03 -0.18 -0.04 0.97 0.14 1a4sC1 VAL 210 HG23 -0.74 -0.01 -0.05 -0.04 0.95 0.11 1a4sC1 PRO 211 HA 0.05 -0.01 0.48 -0.51 4.44 4.45 1a4sC1 PRO 211 HB2 0.04 -0.01 0.09 -0.04 2.28 2.37 1a4sC1 PRO 211 HB3 0.09 0.02 0.13 -0.04 2.02 2.21 1a4sC1 PRO 211 HG2 0.33 0.04 0.07 -0.04 2.03 2.43 1a4sC1 PRO 211 HG3 0.22 0.06 0.07 -0.04 2.03 2.33 1a4sC1 PRO 211 HD2 -0.19 0.06 0.20 -0.04 3.68 3.71 1a4sC1 PRO 211 HD3 0.28 0.24 0.26 -0.04 3.65 4.39 1a4sC1 VAL 212 H 0.07 0.09 0.17 -0.55 8.24 8.02 1a4sC1 VAL 212 HA 0.27 0.02 0.44 -0.75 4.13 4.10 1a4sC1 VAL 212 HB 0.08 -0.01 0.03 -0.04 2.12 2.18 1a4sC1 VAL 212 HG13 0.07 -0.02 -0.25 -0.04 0.97 0.72 1a4sC1 VAL 212 HG23 0.11 0.01 0.10 -0.04 0.95 1.13 1a4sC1 GLY 213 H 0.63 0.10 0.13 -0.55 8.43 8.74 1a4sC1 GLY 213 HA2 0.16 -0.23 0.27 -0.51 4.01 3.70 1a4sC1 GLY 213 HA3 0.10 0.19 0.57 -0.51 4.01 4.35 1a4sC1 LEU 214 H -0.07 0.44 -0.08 -0.55 8.37 8.11 1a4sC1 LEU 214 HA -0.07 0.06 0.31 -0.75 4.35 3.89 1a4sC1 LEU 214 HB2 -0.31 0.19 0.04 -0.04 1.64 1.51 1a4sC1 LEU 214 HB3 -0.45 -0.08 -0.00 -0.04 1.64 1.07 1a4sC1 LEU 214 HG -0.44 -0.07 0.00 -0.04 1.64 1.09 1a4sC1 LEU 214 HD13 -0.17 0.04 -0.15 -0.04 0.93 0.61 1a4sC1 LEU 214 HD23 -1.68 0.02 -0.02 -0.04 0.89 -0.84 1a4sC1 VAL 215 H 0.06 0.07 -0.13 -0.55 8.24 7.68 1a4sC1 VAL 215 HA 0.02 0.30 1.02 -0.75 4.13 4.71 1a4sC1 VAL 215 HB 0.17 -0.04 0.11 -0.04 2.12 2.32 1a4sC1 VAL 215 HG13 0.25 -0.01 -0.11 -0.04 0.97 1.06 1a4sC1 VAL 215 HG23 -0.36 0.01 -0.14 -0.04 0.95 0.41 1a4sC1 ASN 216 H 0.04 0.60 0.37 -0.55 8.53 9.00 1a4sC1 ASN 216 HA 0.26 0.14 0.94 -0.75 4.76 5.34 1a4sC1 ASN 216 HB2 0.03 -0.02 0.17 -0.04 2.88 3.02 1a4sC1 ASN 216 HB3 0.17 -0.04 0.19 -0.04 2.79 3.07 1a4sC1 ASN 216 HD21 0.05 0.58 -0.15 -0.04 7.03 7.47 1a4sC1 ASN 216 HD22 0.03 0.28 -0.06 -0.04 7.74 7.95 1a4sC1 VAL 217 H 0.21 0.76 0.38 -0.55 8.24 9.04 1a4sC1 VAL 217 HA -0.38 0.37 1.18 -0.75 4.13 4.54 1a4sC1 VAL 217 HB 0.01 -0.08 0.16 -0.04 2.12 2.17 1a4sC1 VAL 217 HG13 -0.11 -0.01 -0.12 -0.04 0.97 0.68 1a4sC1 VAL 217 HG23 -0.53 -0.02 -0.28 -0.04 0.95 0.08 1a4sC1 VAL 218 H -0.00 0.69 0.29 -0.55 8.24 8.67 1a4sC1 VAL 218 HA 0.25 0.06 0.98 -0.75 4.13 4.67 1a4sC1 VAL 218 HB 0.07 -0.02 0.05 -0.04 2.12 2.18 1a4sC1 VAL 218 HG13 -0.06 -0.02 -0.15 -0.04 0.97 0.70 1a4sC1 VAL 218 HG23 0.02 0.02 -0.11 -0.04 0.95 0.83 1a4sC1 GLN 219 H 0.15 0.08 0.14 -0.55 8.47 8.29 1a4sC1 GLN 219 HA 0.10 0.28 0.90 -0.75 4.36 4.88 1a4sC1 GLN 219 HB2 0.08 0.07 -0.01 -0.04 2.15 2.26 1a4sC1 GLN 219 HB3 0.08 -0.03 0.00 -0.04 2.02 2.03 1a4sC1 GLN 219 HG2 0.09 0.02 -0.21 -0.04 2.40 2.25 1a4sC1 GLN 219 HG3 0.06 -0.11 -0.12 -0.04 2.39 2.19 1a4sC1 GLN 219 HE21 0.08 0.15 0.09 -0.04 6.97 7.26 1a4sC1 GLN 219 HE22 0.06 0.36 0.04 -0.04 7.69 8.10 1a4sC1 GLY 220 H 0.08 0.34 0.13 -0.55 8.43 8.45 1a4sC1 GLY 220 HA2 0.07 0.00 0.32 -0.51 4.01 3.89 1a4sC1 GLY 220 HA3 0.07 0.07 0.62 -0.51 4.01 4.26 1a4sC1 GLY 221 H 0.06 0.05 0.05 -0.55 8.43 8.04 1a4sC1 GLY 221 HA2 0.09 0.31 0.88 -0.51 4.01 4.78 1a4sC1 GLY 221 HA3 0.07 -0.01 0.42 -0.51 4.01 3.97 1a4sC1 ALA 222 H 0.06 0.17 0.17 -0.55 8.40 8.26 1a4sC1 ALA 222 HA 0.07 0.13 0.06 -0.75 4.34 3.85 1a4sC1 ALA 222 HB3 0.05 0.03 0.12 -0.04 1.41 1.57 1a4sC1 GLU 223 H 0.05 0.07 0.01 -0.55 8.60 8.18 1a4sC1 GLU 223 HA 0.05 0.10 0.44 -0.75 4.29 4.13 1a4sC1 GLU 223 HB2 0.04 0.06 0.10 -0.04 2.09 2.24 1a4sC1 GLU 223 HB3 0.04 -0.06 0.10 -0.04 1.99 2.03 1a4sC1 GLU 223 HG2 0.04 0.02 -0.08 -0.04 2.34 2.28 1a4sC1 GLU 223 HG3 0.04 0.04 -0.37 -0.04 2.34 2.02 1a4sC1 THR 224 H 0.05 0.04 -0.31 -0.55 8.28 7.52 1a4sC1 THR 224 HA 0.04 0.08 0.34 -0.75 4.39 4.10 1a4sC1 THR 224 HB 0.06 0.07 -0.16 -0.04 4.32 4.26 1a4sC1 THR 224 HG23 0.05 0.03 -0.29 -0.04 1.22 0.97 1a4sC1 GLY 225 H 0.06 0.51 -0.18 -0.55 8.43 8.27 1a4sC1 GLY 225 HA2 0.07 0.06 0.44 -0.51 4.01 4.06 1a4sC1 GLY 225 HA3 0.07 0.03 0.22 -0.51 4.01 3.82 1a4sC1 SER 226 H 0.03 0.55 -0.12 -0.55 8.46 8.38 1a4sC1 SER 226 HA -0.09 0.05 0.38 -0.75 4.49 4.08 1a4sC1 SER 226 HB2 0.07 0.03 0.17 -0.04 3.95 4.17 1a4sC1 SER 226 HB3 0.09 -0.01 0.04 -0.04 3.93 4.01 1a4sC1 LEU 227 H 0.06 0.48 -0.16 -0.55 8.37 8.20 1a4sC1 LEU 227 HA 0.14 0.01 0.12 -0.75 4.35 3.86 1a4sC1 LEU 227 HB2 0.05 0.15 0.03 -0.04 1.64 1.82 1a4sC1 LEU 227 HB3 0.07 -0.05 -0.11 -0.04 1.64 1.51 1a4sC1 LEU 227 HG 0.07 0.05 0.02 -0.04 1.64 1.74 1a4sC1 LEU 227 HD13 0.04 -0.03 -0.25 -0.04 0.93 0.65 1a4sC1 LEU 227 HD23 0.05 -0.02 -0.02 -0.04 0.89 0.86 1a4sC1 LEU 228 H 0.03 0.37 -0.30 -0.55 8.37 7.92 1a4sC1 LEU 228 HA 0.03 0.01 0.60 -0.75 4.35 4.23 1a4sC1 LEU 228 HB2 0.03 0.18 0.10 -0.04 1.64 1.91 1a4sC1 LEU 228 HB3 0.03 0.01 -0.06 -0.04 1.64 1.58 1a4sC1 LEU 228 HG 0.01 -0.02 -0.02 -0.04 1.64 1.57 1a4sC1 LEU 228 HD13 0.05 -0.02 -0.13 -0.04 0.93 0.80 1a4sC1 LEU 228 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.75 1a4sC1 CYS 229 H -0.04 0.38 -0.14 -0.55 8.50 8.16 1a4sC1 CYS 229 HA -0.03 0.06 0.26 -0.75 4.58 4.11 1a4sC1 CYS 229 HB2 -0.29 0.05 0.11 -0.04 2.97 2.80 1a4sC1 CYS 229 HB3 -0.22 -0.04 -0.08 -0.04 2.97 2.59 1a4sC1 HIS 230 H 0.02 0.24 -0.45 -0.55 8.41 7.67 1a4sC1 HIS 230 HA 0.01 0.18 0.55 -0.75 4.63 4.61 1a4sC1 HIS 230 HB2 0.01 -0.02 -0.07 -0.04 3.26 3.15 1a4sC1 HIS 230 HB3 -0.01 -0.08 -0.01 -0.04 3.20 3.06 1a4sC1 HIS 230 HD2 -0.00 0.15 -0.03 -0.04 6.97 7.04 1a4sC1 HIS 230 HE1 -0.00 -0.09 -0.04 -0.04 7.75 7.57 1a4sC1 HIS 231 H 0.16 0.30 -0.32 -0.55 8.41 8.01 1a4sC1 HIS 231 HA 0.03 -0.00 0.54 -0.75 4.63 4.44 1a4sC1 HIS 231 HB2 0.00 0.17 0.16 -0.04 3.26 3.55 1a4sC1 HIS 231 HB3 -0.00 0.04 0.10 -0.04 3.20 3.31 1a4sC1 HIS 231 HD2 -0.03 -0.03 -0.09 -0.04 6.97 6.77 1a4sC1 HIS 231 HE1 -0.02 0.03 -0.04 -0.04 7.75 7.68 1a4sC1 PRO 232 HA 0.02 0.19 0.22 -0.51 4.44 4.36 1a4sC1 PRO 232 HB2 -0.04 0.00 0.02 -0.04 2.28 2.22 1a4sC1 PRO 232 HB3 -0.05 0.05 0.11 -0.04 2.02 2.08 1a4sC1 PRO 232 HG2 -0.27 -0.04 0.07 -0.04 2.03 1.76 1a4sC1 PRO 232 HG3 -0.17 -0.00 0.09 -0.04 2.03 1.91 1a4sC1 PRO 232 HD2 -0.97 -0.03 0.22 -0.04 3.68 2.86 1a4sC1 PRO 232 HD3 -0.21 0.28 0.30 -0.04 3.65 3.98 1a4sC1 ASN 233 H 0.55 -0.01 -0.29 -0.55 8.53 8.24 1a4sC1 ASN 233 HA 0.08 0.28 0.81 -0.75 4.76 5.17 1a4sC1 ASN 233 HB2 0.23 -0.06 0.01 -0.04 2.88 3.01 1a4sC1 ASN 233 HB3 0.08 0.00 0.12 -0.04 2.79 2.95 1a4sC1 ASN 233 HD21 0.03 -0.05 -0.12 -0.04 7.03 6.86 1a4sC1 ASN 233 HD22 0.05 0.16 -0.14 -0.04 7.74 7.77 1a4sC1 VAL 234 H 0.16 0.41 -0.30 -0.55 8.24 7.96 1a4sC1 VAL 234 HA -0.01 0.04 0.75 -0.75 4.13 4.15 1a4sC1 VAL 234 HB 0.07 0.23 0.10 -0.04 2.12 2.48 1a4sC1 VAL 234 HG13 0.02 -0.02 -0.17 -0.04 0.97 0.76 1a4sC1 VAL 234 HG23 -0.08 -0.07 -0.09 -0.04 0.95 0.68 1a4sC1 ALA 235 H -0.03 0.45 0.27 -0.55 8.40 8.55 1a4sC1 ALA 235 HA 0.02 0.17 0.63 -0.75 4.34 4.41 1a4sC1 ALA 235 HB3 -0.07 -0.01 -0.06 -0.04 1.41 1.23 1a4sC1 LYS 236 H 0.02 0.24 0.07 -0.55 8.42 8.19 1a4sC1 LYS 236 HA 0.08 0.29 0.87 -0.75 4.32 4.81 1a4sC1 LYS 236 HB2 -0.05 0.07 -0.24 -0.04 1.87 1.60 1a4sC1 LYS 236 HB3 -0.00 -0.12 -0.04 -0.04 1.79 1.59 1a4sC1 LYS 236 HG2 0.01 -0.03 -0.39 -0.04 1.46 1.01 1a4sC1 LYS 236 HG3 0.05 -0.02 -0.16 -0.04 1.46 1.29 1a4sC1 LYS 236 HD2 -0.22 0.18 -0.02 -0.04 1.69 1.58 1a4sC1 LYS 236 HD3 -0.14 -0.12 -0.11 -0.04 1.68 1.27 1a4sC1 LYS 236 HE2 -0.96 0.18 -0.08 -0.04 2.99 2.09 1a4sC1 LYS 236 HE3 -0.39 -0.13 -0.19 -0.04 2.99 2.24 1a4sC1 VAL 237 H 0.06 0.70 0.30 -0.55 8.24 8.75 1a4sC1 VAL 237 HA 0.07 0.21 0.96 -0.75 4.13 4.62 1a4sC1 VAL 237 HB 0.05 0.01 0.11 -0.04 2.12 2.24 1a4sC1 VAL 237 HG13 0.08 -0.04 -0.23 -0.04 0.97 0.73 1a4sC1 VAL 237 HG23 0.03 0.00 -0.16 -0.04 0.95 0.78 1a4sC1 SER 238 H 0.10 0.73 0.37 -0.55 8.46 9.12 1a4sC1 SER 238 HA 0.06 0.19 1.03 -0.75 4.49 5.02 1a4sC1 SER 238 HB2 0.07 0.07 -0.06 -0.04 3.95 3.99 1a4sC1 SER 238 HB3 0.14 -0.03 0.07 -0.04 3.93 4.06 1a4sC1 PHE 239 H 0.13 0.63 0.28 -0.55 8.34 8.83 1a4sC1 PHE 239 HA 0.01 0.21 1.03 -0.75 4.62 5.12 1a4sC1 PHE 239 HB2 -0.02 -0.00 -0.13 -0.04 3.15 2.96 1a4sC1 PHE 239 HB3 -0.05 0.04 0.05 -0.04 3.06 3.06 1a4sC1 PHE 239 HD2 -0.03 -0.02 -0.21 -0.04 7.28 6.98 1a4sC1 PHE 239 HE2 -0.02 -0.03 -0.24 -0.04 7.38 7.05 1a4sC1 PHE 239 HZ -0.01 -0.22 -0.08 -0.04 7.32 6.97 1a4sC1 THR 240 H -0.80 0.51 0.22 -0.55 8.28 7.66 1a4sC1 THR 240 HA -0.32 0.33 1.04 -0.75 4.39 4.69 1a4sC1 THR 240 HB -0.25 -0.14 0.18 -0.04 4.32 4.07 1a4sC1 THR 240 HG23 -0.14 -0.00 0.05 -0.04 1.22 1.09 1a4sC1 GLY 241 H -0.29 0.70 0.28 -0.55 8.43 8.58 1a4sC1 GLY 241 HA2 -0.27 -0.04 0.12 -0.51 4.01 3.30 1a4sC1 GLY 241 HA3 -0.32 0.07 0.75 -0.51 4.01 4.00 1a4sC1 SER 242 H 0.15 0.11 0.13 -0.55 8.46 8.31 1a4sC1 SER 242 HA 0.02 0.15 0.60 -0.75 4.49 4.51 1a4sC1 SER 242 HB2 0.04 0.06 0.09 -0.04 3.95 4.10 1a4sC1 SER 242 HB3 0.01 0.05 0.08 -0.04 3.93 4.03 1a4sC1 VAL 243 H 0.11 0.16 0.20 -0.55 8.24 8.16 1a4sC1 VAL 243 HA 0.07 0.12 0.10 -0.75 4.13 3.66 1a4sC1 VAL 243 HB 0.08 -0.01 0.21 -0.04 2.12 2.36 1a4sC1 VAL 243 HG13 -0.02 0.02 -0.05 -0.04 0.97 0.88 1a4sC1 VAL 243 HG23 0.17 0.04 0.11 -0.04 0.95 1.23 1a4sC1 PRO 244 HA -0.01 0.10 0.34 -0.51 4.44 4.37 1a4sC1 PRO 244 HB2 0.03 0.00 0.05 -0.04 2.28 2.33 1a4sC1 PRO 244 HB3 0.01 0.07 0.09 -0.04 2.02 2.16 1a4sC1 PRO 244 HG2 0.05 0.07 0.06 -0.04 2.03 2.17 1a4sC1 PRO 244 HG3 0.03 0.10 0.08 -0.04 2.03 2.19 1a4sC1 PRO 244 HD2 0.07 -0.02 -0.01 -0.04 3.68 3.68 1a4sC1 PRO 244 HD3 0.06 0.12 0.22 -0.04 3.65 4.01 1a4sC1 THR 245 H 0.04 0.09 -0.26 -0.55 8.28 7.60 1a4sC1 THR 245 HA -0.08 0.07 0.42 -0.75 4.39 4.04 1a4sC1 THR 245 HB 0.19 0.03 0.04 -0.04 4.32 4.54 1a4sC1 THR 245 HG23 -0.09 0.01 -0.05 -0.04 1.22 1.05 1a4sC1 GLY 246 H -0.03 0.65 -0.13 -0.55 8.43 8.37 1a4sC1 GLY 246 HA2 -0.78 0.01 0.21 -0.51 4.01 2.94 1a4sC1 GLY 246 HA3 -0.10 0.08 0.17 -0.51 4.01 3.65 1a4sC1 LYS 247 H -0.08 0.63 -0.10 -0.55 8.42 8.31 1a4sC1 LYS 247 HA -0.06 0.02 0.35 -0.75 4.32 3.87 1a4sC1 LYS 247 HB2 -0.04 0.15 0.14 -0.04 1.87 2.08 1a4sC1 LYS 247 HB3 -0.03 -0.04 -0.02 -0.04 1.79 1.66 1a4sC1 LYS 247 HG2 -0.02 -0.01 0.00 -0.04 1.46 1.39 1a4sC1 LYS 247 HG3 -0.03 0.14 0.01 -0.04 1.46 1.54 1a4sC1 LYS 247 HD2 -0.02 -0.04 -0.06 -0.04 1.69 1.53 1a4sC1 LYS 247 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 1a4sC1 LYS 247 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.92 1a4sC1 LYS 247 HE3 -0.02 -0.00 -0.05 -0.04 2.99 2.87 1a4sC1 LYS 248 H -0.11 0.37 -0.17 -0.55 8.42 7.96 1a4sC1 LYS 248 HA -0.06 0.00 0.47 -0.75 4.32 3.98 1a4sC1 LYS 248 HB2 -0.12 0.13 0.15 -0.04 1.87 1.99 1a4sC1 LYS 248 HB3 -0.07 -0.06 0.02 -0.04 1.79 1.65 1a4sC1 LYS 248 HG2 -0.04 -0.02 0.06 -0.04 1.46 1.42 1a4sC1 LYS 248 HG3 -0.04 0.01 0.04 -0.04 1.46 1.42 1a4sC1 LYS 248 HD2 -0.02 -0.03 -0.00 -0.04 1.69 1.60 1a4sC1 LYS 248 HD3 -0.02 -0.00 0.01 -0.04 1.68 1.63 1a4sC1 LYS 248 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1a4sC1 LYS 248 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 1a4sC1 VAL 249 H -0.28 0.56 -0.10 -0.55 8.24 7.88 1a4sC1 VAL 249 HA -0.18 -0.03 0.36 -0.75 4.13 3.53 1a4sC1 VAL 249 HB -0.42 0.15 0.08 -0.04 2.12 1.89 1a4sC1 VAL 249 HG13 -0.12 0.00 -0.23 -0.04 0.97 0.59 1a4sC1 VAL 249 HG23 -0.62 0.02 -0.07 -0.04 0.95 0.23 1a4sC1 MET 250 H -0.12 0.53 -0.22 -0.55 8.47 8.11 1a4sC1 MET 250 HA -0.01 0.07 0.40 -0.75 4.52 4.23 1a4sC1 MET 250 HB2 -0.01 0.01 0.03 -0.04 2.15 2.14 1a4sC1 MET 250 HB3 -0.01 0.08 0.13 -0.04 2.03 2.19 1a4sC1 MET 250 HG2 0.05 -0.02 -0.15 -0.04 2.63 2.47 1a4sC1 MET 250 HG3 0.11 0.03 -0.01 -0.04 2.56 2.64 1a4sC1 MET 250 HE3 0.10 0.00 -0.05 -0.04 2.10 2.10 1a4sC1 GLU 251 H -0.04 0.47 -0.09 -0.55 8.60 8.39 1a4sC1 GLU 251 HA -0.00 0.01 0.34 -0.75 4.29 3.88 1a4sC1 GLU 251 HB2 -0.03 0.13 0.22 -0.04 2.09 2.37 1a4sC1 GLU 251 HB3 -0.00 -0.05 -0.04 -0.04 1.99 1.86 1a4sC1 GLU 251 HG2 -0.00 -0.04 0.02 -0.04 2.34 2.27 1a4sC1 GLU 251 HG3 -0.01 0.02 0.04 -0.04 2.34 2.35 1a4sC1 MET 252 H -0.06 0.64 -0.02 -0.55 8.47 8.48 1a4sC1 MET 252 HA 0.06 -0.02 0.42 -0.75 4.52 4.22 1a4sC1 MET 252 HB2 -0.21 0.08 0.10 -0.04 2.15 2.08 1a4sC1 MET 252 HB3 -0.63 -0.01 -0.04 -0.04 2.03 1.31 1a4sC1 MET 252 HG2 0.05 -0.06 0.00 -0.04 2.63 2.58 1a4sC1 MET 252 HG3 -0.06 0.12 0.04 -0.04 2.56 2.63 1a4sC1 MET 252 HE3 -0.13 0.00 -0.21 -0.04 2.10 1.72 1a4sC1 SER 253 H -0.06 0.53 -0.28 -0.55 8.46 8.11 1a4sC1 SER 253 HA -0.02 0.19 0.31 -0.75 4.49 4.22 1a4sC1 SER 253 HB2 -0.00 0.07 0.10 -0.04 3.95 4.08 1a4sC1 SER 253 HB3 0.01 -0.04 0.02 -0.04 3.93 3.89 1a4sC1 ALA 254 H 0.00 0.36 -0.38 -0.55 8.40 7.84 1a4sC1 ALA 254 HA 0.00 0.00 0.36 -0.75 4.34 3.95 1a4sC1 ALA 254 HB3 0.00 0.04 0.13 -0.04 1.41 1.54 1a4sC1 LYS 255 H 0.04 0.45 -0.26 -0.55 8.42 8.10 1a4sC1 LYS 255 HA 0.02 -0.03 0.20 -0.75 4.32 3.75 1a4sC1 LYS 255 HB2 0.12 0.19 0.09 -0.04 1.87 2.22 1a4sC1 LYS 255 HB3 0.04 -0.08 0.04 -0.04 1.79 1.76 1a4sC1 LYS 255 HG2 0.03 -0.10 0.04 -0.04 1.46 1.39 1a4sC1 LYS 255 HG3 0.06 -0.01 0.08 -0.04 1.46 1.55 1a4sC1 LYS 255 HD2 0.27 0.24 0.15 -0.04 1.69 2.30 1a4sC1 LYS 255 HD3 0.11 -0.06 0.03 -0.04 1.68 1.72 1a4sC1 LYS 255 HE2 0.04 -0.08 -0.00 -0.04 2.99 2.91 1a4sC1 LYS 255 HE3 0.07 0.01 -0.01 -0.04 2.99 3.01 1a4sC1 THR 256 H 0.04 0.34 -0.21 -0.55 8.28 7.89 1a4sC1 THR 256 HA 0.02 0.09 0.74 -0.75 4.39 4.48 1a4sC1 THR 256 HB 0.04 0.11 0.02 -0.04 4.32 4.45 1a4sC1 THR 256 HG23 0.03 0.00 0.04 -0.04 1.22 1.26 1a4sC1 VAL 257 H 0.01 0.34 -0.22 -0.55 8.24 7.82 1a4sC1 VAL 257 HA -0.01 -0.03 0.31 -0.75 4.13 3.65 1a4sC1 VAL 257 HB 0.01 0.16 0.20 -0.04 2.12 2.44 1a4sC1 VAL 257 HG13 -0.03 -0.04 0.08 -0.04 0.97 0.94 1a4sC1 VAL 257 HG23 -0.00 -0.03 -0.18 -0.04 0.95 0.69 1a4sC1 LYS 258 H 0.02 0.30 -0.15 -0.55 8.42 8.03 1a4sC1 LYS 258 HA 0.08 0.16 0.32 -0.75 4.32 4.13 1a4sC1 LYS 258 HB2 0.03 -0.09 0.01 -0.04 1.87 1.78 1a4sC1 LYS 258 HB3 0.06 0.04 -0.15 -0.04 1.79 1.70 1a4sC1 LYS 258 HG2 0.05 0.16 -0.16 -0.04 1.46 1.47 1a4sC1 LYS 258 HG3 0.04 -0.08 -0.09 -0.04 1.46 1.28 1a4sC1 LYS 258 HD2 0.02 0.02 0.02 -0.04 1.69 1.71 1a4sC1 LYS 258 HD3 0.04 -0.16 -0.18 -0.04 1.68 1.34 1a4sC1 LYS 258 HE2 0.04 -0.03 -0.10 -0.04 2.99 2.86 1a4sC1 LYS 258 HE3 0.05 0.06 -0.15 -0.04 2.99 2.91 1a4sC1 HIS 259 H 0.29 0.43 0.31 -0.55 8.41 8.88 1a4sC1 HIS 259 HA 0.02 0.02 0.69 -0.75 4.63 4.59 1a4sC1 HIS 259 HB2 -0.01 0.01 0.24 -0.04 3.26 3.46 1a4sC1 HIS 259 HB3 -0.00 0.00 0.08 -0.04 3.20 3.23 1a4sC1 HIS 259 HD2 -0.00 0.13 0.16 -0.04 6.97 7.21 1a4sC1 HIS 259 HE1 -0.02 -0.04 0.01 -0.04 7.75 7.66 1a4sC1 VAL 260 H 0.09 0.18 0.20 -0.55 8.24 8.17 1a4sC1 VAL 260 HA 0.09 0.34 0.90 -0.75 4.13 4.71 1a4sC1 VAL 260 HB 0.21 -0.06 0.05 -0.04 2.12 2.28 1a4sC1 VAL 260 HG13 0.08 -0.05 -0.27 -0.04 0.97 0.69 1a4sC1 VAL 260 HG23 0.05 0.05 -0.21 -0.04 0.95 0.81 1a4sC1 THR 261 H 0.05 0.49 0.35 -0.55 8.28 8.63 1a4sC1 THR 261 HA 0.14 0.19 0.81 -0.75 4.39 4.78 1a4sC1 THR 261 HB -0.12 0.11 0.21 -0.04 4.32 4.48 1a4sC1 THR 261 HG23 -0.13 -0.00 -0.01 -0.04 1.22 1.04 1a4sC1 LEU 262 H -0.36 0.57 0.32 -0.55 8.37 8.36 1a4sC1 LEU 262 HA -0.01 0.20 0.95 -0.75 4.35 4.75 1a4sC1 LEU 262 HB2 -0.54 -0.14 0.06 -0.04 1.64 0.98 1a4sC1 LEU 262 HB3 -0.09 -0.03 -0.13 -0.04 1.64 1.35 1a4sC1 LEU 262 HG -0.50 0.00 -0.33 -0.04 1.64 0.78 1a4sC1 LEU 262 HD13 -0.29 -0.02 -0.18 -0.04 0.93 0.40 1a4sC1 LEU 262 HD23 -0.04 0.03 -0.12 -0.04 0.89 0.72 1a4sC1 GLU 263 H -0.03 0.50 0.13 -0.55 8.60 8.66 1a4sC1 GLU 263 HA -0.12 0.20 1.01 -0.75 4.29 4.63 1a4sC1 GLU 263 HB2 -0.05 -0.07 0.25 -0.04 2.09 2.18 1a4sC1 GLU 263 HB3 -0.03 -0.02 0.14 -0.04 1.99 2.04 1a4sC1 GLU 263 HG2 -0.10 0.04 -0.40 -0.04 2.34 1.83 1a4sC1 GLU 263 HG3 0.00 -0.05 -0.13 -0.04 2.34 2.13 1a4sC1 LEU 264 H -0.03 0.81 0.22 -0.55 8.37 8.81 1a4sC1 LEU 264 HA 0.03 0.31 0.81 -0.75 4.35 4.74 1a4sC1 LEU 264 HB2 0.04 0.09 -0.13 -0.04 1.64 1.59 1a4sC1 LEU 264 HB3 0.10 -0.23 0.19 -0.04 1.64 1.67 1a4sC1 LEU 264 HG 0.09 -0.16 -0.32 -0.04 1.64 1.21 1a4sC1 LEU 264 HD13 0.17 -0.04 -0.43 -0.04 0.93 0.59 1a4sC1 LEU 264 HD23 -0.04 0.06 -0.24 -0.04 0.89 0.62 1a4sC1 GLY 265 H 0.10 -0.06 0.17 -0.55 8.43 8.09 1a4sC1 GLY 265 HA2 -0.00 0.19 0.83 -0.51 4.01 4.51 1a4sC1 GLY 265 HA3 -0.07 -0.06 0.43 -0.51 4.01 3.80 1a4sC1 GLY 266 H -0.28 0.25 0.27 -0.55 8.43 8.13 1a4sC1 GLY 266 HA2 -0.53 0.03 0.82 -0.51 4.01 3.81 1a4sC1 GLY 266 HA3 -0.18 0.04 0.25 -0.51 4.01 3.60 1a4sC1 LYS 267 H -0.20 0.11 -0.04 -0.55 8.42 7.72 1a4sC1 LYS 267 HA -0.15 0.13 0.54 -0.75 4.32 4.09 1a4sC1 LYS 267 HB2 -0.23 -0.03 -0.24 -0.04 1.87 1.33 1a4sC1 LYS 267 HB3 0.18 -0.05 0.07 -0.04 1.79 1.95 1a4sC1 LYS 267 HG2 0.13 0.08 -0.24 -0.04 1.46 1.39 1a4sC1 LYS 267 HG3 0.10 0.03 0.06 -0.04 1.46 1.62 1a4sC1 LYS 267 HD2 -0.01 0.10 -0.10 -0.04 1.69 1.64 1a4sC1 LYS 267 HD3 -0.04 -0.10 -0.06 -0.04 1.68 1.43 1a4sC1 LYS 267 HE2 -0.09 -0.15 -0.09 -0.04 2.99 2.62 1a4sC1 LYS 267 HE3 -0.01 -0.02 -0.61 -0.04 2.99 2.30 1a4sC1 SER 268 H -0.03 0.20 0.01 -0.55 8.46 8.09 1a4sC1 SER 268 HA 0.07 0.19 0.48 -0.75 4.49 4.48 1a4sC1 SER 268 HB2 0.13 0.25 -0.22 -0.04 3.95 4.06 1a4sC1 SER 268 HB3 0.18 0.02 -0.37 -0.04 3.93 3.72 1a4sC1 PRO 269 HA 0.13 0.28 0.94 -0.51 4.44 5.28 1a4sC1 PRO 269 HB2 0.22 -0.09 -0.02 -0.04 2.28 2.35 1a4sC1 PRO 269 HB3 0.30 0.13 0.14 -0.04 2.02 2.55 1a4sC1 PRO 269 HG2 0.09 -0.13 0.22 -0.04 2.03 2.16 1a4sC1 PRO 269 HG3 0.07 0.13 0.11 -0.04 2.03 2.30 1a4sC1 PRO 269 HD2 0.09 0.29 0.43 -0.04 3.68 4.44 1a4sC1 PRO 269 HD3 0.10 0.27 0.27 -0.04 3.65 4.26 1a4sC1 LEU 270 H 0.11 0.71 0.32 -0.55 8.37 8.96 1a4sC1 LEU 270 HA 0.22 0.12 1.02 -0.75 4.35 4.95 1a4sC1 LEU 270 HB2 0.02 0.01 -0.13 -0.04 1.64 1.50 1a4sC1 LEU 270 HB3 -0.01 0.06 0.09 -0.04 1.64 1.74 1a4sC1 LEU 270 HG 0.11 -0.06 -0.39 -0.04 1.64 1.26 1a4sC1 LEU 270 HD13 0.48 -0.00 -0.25 -0.04 0.93 1.12 1a4sC1 LEU 270 HD23 -0.05 0.00 -0.23 -0.04 0.89 0.58 1a4sC1 LEU 271 H 0.16 0.74 0.27 -0.55 8.37 8.99 1a4sC1 LEU 271 HA 0.04 0.25 0.99 -0.75 4.35 4.87 1a4sC1 LEU 271 HB2 0.07 -0.11 0.16 -0.04 1.64 1.72 1a4sC1 LEU 271 HB3 -0.37 -0.08 0.00 -0.04 1.64 1.15 1a4sC1 LEU 271 HG 0.02 0.16 0.04 -0.04 1.64 1.82 1a4sC1 LEU 271 HD13 -0.18 -0.03 -0.12 -0.04 0.93 0.56 1a4sC1 LEU 271 HD23 -0.06 -0.01 -0.31 -0.04 0.89 0.47 1a4sC1 ILE 272 H 0.06 0.68 0.25 -0.55 8.25 8.69 1a4sC1 ILE 272 HA 0.19 0.09 1.11 -0.75 4.18 4.82 1a4sC1 ILE 272 HB -0.20 -0.06 0.25 -0.04 1.89 1.84 1a4sC1 ILE 272 HG12 0.03 -0.09 -0.55 -0.04 1.49 0.84 1a4sC1 ILE 272 HG13 -0.28 0.11 -0.15 -0.04 1.21 0.85 1a4sC1 ILE 272 HG23 -0.11 -0.02 -0.09 -0.04 0.93 0.67 1a4sC1 ILE 272 HD13 -0.22 -0.01 -0.14 -0.04 0.88 0.47 1a4sC1 PHE 273 H 0.38 0.69 0.27 -0.55 8.34 9.13 1a4sC1 PHE 273 HA 0.17 0.10 0.80 -0.75 4.62 4.92 1a4sC1 PHE 273 HB2 0.11 0.15 0.18 -0.04 3.15 3.55 1a4sC1 PHE 273 HB3 0.09 -0.16 0.02 -0.04 3.06 2.98 1a4sC1 PHE 273 HD2 0.15 0.05 -0.07 -0.04 7.28 7.38 1a4sC1 PHE 273 HE2 0.10 0.00 -0.11 -0.04 7.38 7.33 1a4sC1 PHE 273 HZ -0.08 0.04 -0.08 -0.04 7.32 7.16 1a4sC1 LYS 274 H 0.16 0.15 0.17 -0.55 8.42 8.35 1a4sC1 LYS 274 HA 0.03 0.11 0.09 -0.75 4.32 3.80 1a4sC1 LYS 274 HB2 0.01 0.08 0.07 -0.04 1.87 1.99 1a4sC1 LYS 274 HB3 -0.02 -0.05 0.12 -0.04 1.79 1.80 1a4sC1 LYS 274 HG2 0.10 -0.09 0.06 -0.04 1.46 1.49 1a4sC1 LYS 274 HG3 0.05 0.07 -0.25 -0.04 1.46 1.29 1a4sC1 LYS 274 HD2 0.02 0.06 -0.02 -0.04 1.69 1.71 1a4sC1 LYS 274 HD3 0.00 -0.03 0.02 -0.04 1.68 1.63 1a4sC1 LYS 274 HE2 0.03 0.00 0.06 -0.04 2.99 3.04 1a4sC1 LYS 274 HE3 0.06 -0.04 0.03 -0.04 2.99 3.00 1a4sC1 ASP 275 H 0.15 -0.03 -0.33 -0.55 8.40 7.64 1a4sC1 ASP 275 HA 0.06 0.26 0.80 -0.75 4.63 4.99 1a4sC1 ASP 275 HB2 0.04 0.06 0.17 -0.04 2.71 2.94 1a4sC1 ASP 275 HB3 0.05 0.01 0.07 -0.04 2.70 2.80 1a4sC1 CYS 276 H 0.13 0.56 -0.22 -0.55 8.50 8.42 1a4sC1 CYS 276 HA 0.14 -0.04 0.24 -0.75 4.58 4.16 1a4sC1 CYS 276 HB2 0.24 -0.06 -0.11 -0.04 2.97 3.00 1a4sC1 CYS 276 HB3 0.22 0.11 -0.11 -0.04 2.97 3.15 1a4sC1 GLU 277 H 0.15 0.13 0.00 -0.55 8.60 8.33 1a4sC1 GLU 277 HA 0.06 0.22 0.85 -0.75 4.29 4.67 1a4sC1 GLU 277 HB2 0.11 -0.03 0.19 -0.04 2.09 2.32 1a4sC1 GLU 277 HB3 0.06 -0.01 0.12 -0.04 1.99 2.11 1a4sC1 GLU 277 HG2 0.05 0.07 0.03 -0.04 2.34 2.45 1a4sC1 GLU 277 HG3 0.08 -0.02 -0.02 -0.04 2.34 2.33 1a4sC1 LEU 278 H 0.04 0.29 -0.00 -0.55 8.37 8.16 1a4sC1 LEU 278 HA 0.03 0.05 0.22 -0.75 4.35 3.90 1a4sC1 LEU 278 HB2 0.03 0.05 0.10 -0.04 1.64 1.78 1a4sC1 LEU 278 HB3 0.02 0.03 -0.03 -0.04 1.64 1.62 1a4sC1 LEU 278 HG 0.05 0.04 -0.04 -0.04 1.64 1.65 1a4sC1 LEU 278 HD13 0.03 0.01 -0.16 -0.04 0.93 0.77 1a4sC1 LEU 278 HD23 0.13 -0.01 -0.08 -0.04 0.89 0.90 1a4sC1 GLU 279 H 0.02 0.11 -0.20 -0.55 8.60 7.98 1a4sC1 GLU 279 HA -0.02 0.10 0.30 -0.75 4.29 3.92 1a4sC1 GLU 279 HB2 0.00 0.05 0.06 -0.04 2.09 2.16 1a4sC1 GLU 279 HB3 0.02 -0.03 0.08 -0.04 1.99 2.01 1a4sC1 GLU 279 HG2 0.01 0.04 -0.02 -0.04 2.34 2.33 1a4sC1 GLU 279 HG3 0.01 0.01 -0.18 -0.04 2.34 2.14 1a4sC1 ASN 280 H 0.04 0.12 -0.30 -0.55 8.53 7.84 1a4sC1 ASN 280 HA 0.05 0.08 0.24 -0.75 4.76 4.37 1a4sC1 ASN 280 HB2 0.15 0.01 0.13 -0.04 2.88 3.13 1a4sC1 ASN 280 HB3 0.32 0.08 -0.02 -0.04 2.79 3.13 1a4sC1 ASN 280 HD21 0.07 0.04 0.01 -0.04 7.03 7.11 1a4sC1 ASN 280 HD22 0.09 -0.06 0.04 -0.04 7.74 7.78 1a4sC1 ALA 281 H -0.14 0.44 -0.14 -0.55 8.40 8.02 1a4sC1 ALA 281 HA -1.91 0.02 0.42 -0.75 4.34 2.11 1a4sC1 ALA 281 HB3 -0.27 0.00 -0.02 -0.04 1.41 1.08 1a4sC1 VAL 282 H -0.07 0.60 -0.18 -0.55 8.24 8.04 1a4sC1 VAL 282 HA -0.04 0.02 0.39 -0.75 4.13 3.74 1a4sC1 VAL 282 HB -0.06 0.09 0.14 -0.04 2.12 2.25 1a4sC1 VAL 282 HG13 -0.12 -0.00 -0.22 -0.04 0.97 0.59 1a4sC1 VAL 282 HG23 -0.13 0.02 -0.06 -0.04 0.95 0.74 1a4sC1 ARG 283 H -0.05 0.62 -0.03 -0.55 8.46 8.46 1a4sC1 ARG 283 HA -0.01 0.01 0.40 -0.75 4.34 3.98 1a4sC1 ARG 283 HB2 0.03 0.09 0.10 -0.04 1.90 2.08 1a4sC1 ARG 283 HB3 0.02 -0.03 -0.02 -0.04 1.80 1.73 1a4sC1 ARG 283 HG2 -0.00 -0.01 -0.00 -0.04 1.67 1.61 1a4sC1 ARG 283 HG3 -0.01 0.20 0.04 -0.04 1.67 1.86 1a4sC1 ARG 283 HD2 0.04 -0.05 -0.08 -0.04 3.22 3.09 1a4sC1 ARG 283 HD3 0.02 0.01 -0.04 -0.04 3.22 3.18 1a4sC1 GLY 284 H -0.10 0.70 -0.22 -0.55 8.43 8.26 1a4sC1 GLY 284 HA2 0.17 -0.05 0.25 -0.51 4.01 3.86 1a4sC1 GLY 284 HA3 0.14 0.01 0.14 -0.51 4.01 3.79 1a4sC1 ALA 285 H -0.08 0.62 -0.20 -0.55 8.40 8.20 1a4sC1 ALA 285 HA -0.13 0.04 0.23 -0.75 4.34 3.72 1a4sC1 ALA 285 HB3 0.10 0.00 -0.01 -0.04 1.41 1.46 1a4sC1 LEU 286 H -0.05 0.53 -0.22 -0.55 8.37 8.09 1a4sC1 LEU 286 HA -0.03 0.03 0.37 -0.75 4.35 3.97 1a4sC1 LEU 286 HB2 -0.00 0.16 0.15 -0.04 1.64 1.91 1a4sC1 LEU 286 HB3 0.06 -0.02 -0.06 -0.04 1.64 1.57 1a4sC1 LEU 286 HG 0.09 0.01 -0.11 -0.04 1.64 1.59 1a4sC1 LEU 286 HD13 0.18 -0.01 -0.11 -0.04 0.93 0.95 1a4sC1 LEU 286 HD23 -0.03 0.01 -0.17 -0.04 0.89 0.67 1a4sC1 MET 287 H -0.03 0.76 -0.11 -0.55 8.47 8.54 1a4sC1 MET 287 HA -0.02 -0.03 0.23 -0.75 4.52 3.94 1a4sC1 MET 287 HB2 0.01 0.08 0.06 -0.04 2.15 2.27 1a4sC1 MET 287 HB3 -0.02 -0.01 0.01 -0.04 2.03 1.97 1a4sC1 MET 287 HG2 0.00 0.04 -0.01 -0.04 2.63 2.62 1a4sC1 MET 287 HG3 -0.00 -0.05 -0.05 -0.04 2.56 2.41 1a4sC1 MET 287 HE3 -0.08 0.00 -0.03 -0.04 2.10 1.95 1a4sC1 ALA 288 H -0.21 0.34 -0.69 -0.55 8.40 7.29 1a4sC1 ALA 288 HA -0.28 -0.01 0.21 -0.75 4.34 3.51 1a4sC1 ALA 288 HB3 -0.88 -0.05 0.00 -0.04 1.41 0.44 1a4sC1 ASN 289 H -0.35 0.35 -0.36 -0.55 8.53 7.63 1a4sC1 ASN 289 HA -0.33 0.21 0.95 -0.75 4.76 4.84 1a4sC1 ASN 289 HB2 -0.97 0.12 0.01 -0.04 2.88 2.00 1a4sC1 ASN 289 HB3 -1.25 -0.09 -0.17 -0.04 2.79 1.24 1a4sC1 ASN 289 HD21 -0.25 0.23 -0.07 -0.04 7.03 6.89 1a4sC1 ASN 289 HD22 -0.35 0.30 -0.13 -0.04 7.74 7.52 1a4sC1 PHE 290 H -0.18 0.46 0.07 -0.55 8.34 8.14 1a4sC1 PHE 290 HA -0.05 0.18 0.87 -0.75 4.62 4.86 1a4sC1 PHE 290 HB2 -0.04 0.07 0.01 -0.04 3.15 3.15 1a4sC1 PHE 290 HB3 -0.03 -0.02 0.10 -0.04 3.06 3.07 1a4sC1 PHE 290 HD2 -0.05 0.01 -0.10 -0.04 7.28 7.11 1a4sC1 PHE 290 HE2 -0.05 -0.02 -0.23 -0.04 7.38 7.05 1a4sC1 PHE 290 HZ -0.04 0.04 -0.27 -0.04 7.32 7.01 1a4sC1 LEU 291 H -0.00 0.19 -0.13 -0.55 8.37 7.87 1a4sC1 LEU 291 HA 0.03 0.12 0.70 -0.75 4.35 4.45 1a4sC1 LEU 291 HB2 0.01 0.01 -0.05 -0.04 1.64 1.57 1a4sC1 LEU 291 HB3 0.02 -0.04 -0.01 -0.04 1.64 1.57 1a4sC1 LEU 291 HG -0.01 0.04 0.02 -0.04 1.64 1.65 1a4sC1 LEU 291 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.86 1a4sC1 LEU 291 HD23 -0.02 -0.00 0.00 -0.04 0.89 0.83 1a4sC1 THR 292 H -0.01 0.12 0.14 -0.55 8.28 7.98 1a4sC1 THR 292 HA -0.05 -0.03 0.27 -0.75 4.39 3.83 1a4sC1 THR 292 HB -0.08 0.11 -0.47 -0.04 4.32 3.84 1a4sC1 THR 292 HG23 -0.19 0.01 0.09 -0.04 1.22 1.09 1a4sC1 GLN 293 H 0.02 0.16 -0.23 -0.55 8.47 7.87 1a4sC1 GLN 293 HA 0.04 0.06 0.23 -0.75 4.36 3.94 1a4sC1 GLN 293 HB2 0.04 0.18 -0.12 -0.04 2.15 2.20 1a4sC1 GLN 293 HB3 0.03 -0.02 0.13 -0.04 2.02 2.12 1a4sC1 GLN 293 HG2 -0.01 0.16 -0.70 -0.04 2.40 1.81 1a4sC1 GLN 293 HG3 0.02 0.09 -0.15 -0.04 2.39 2.30 1a4sC1 GLN 293 HE21 -0.01 -0.20 -0.33 -0.04 6.97 6.39 1a4sC1 GLN 293 HE22 0.02 0.17 -0.30 -0.04 7.69 7.54 1a4sC1 GLY 294 H 0.02 0.30 -0.71 -0.55 8.43 7.49 1a4sC1 GLY 294 HA2 -0.05 0.19 0.07 -0.51 4.01 3.70 1a4sC1 GLY 294 HA3 0.00 -0.01 -0.07 -0.51 4.01 3.42 1a4sC1 GLN 295 H -0.13 0.47 -0.52 -0.55 8.47 7.74 1a4sC1 GLN 295 HA -1.09 0.14 0.55 -0.75 4.36 3.21 1a4sC1 GLN 295 HB2 -0.01 0.06 0.17 -0.04 2.15 2.33 1a4sC1 GLN 295 HB3 -0.12 -0.16 0.12 -0.04 2.02 1.83 1a4sC1 GLN 295 HG2 0.27 0.22 0.02 -0.04 2.40 2.88 1a4sC1 GLN 295 HG3 0.04 0.14 -0.25 -0.04 2.39 2.27 1a4sC1 GLN 295 HE21 0.18 -0.00 0.06 -0.04 6.97 7.16 1a4sC1 GLN 295 HE22 0.14 0.30 0.05 -0.04 7.69 8.14 1a4sC1 VAL 296 H -0.53 0.44 -0.29 -0.55 8.24 7.31 1a4sC1 VAL 296 HA -0.06 0.11 0.81 -0.75 4.13 4.23 1a4sC1 VAL 296 HB -0.07 0.04 -0.15 -0.04 2.12 1.90 1a4sC1 VAL 296 HG13 0.02 -0.06 -0.19 -0.04 0.97 0.70 1a4sC1 VAL 296 HG23 0.02 0.02 -0.40 -0.04 0.95 0.55 1a4sC1 CYS 297 H 0.09 0.15 0.03 -0.55 8.50 8.22 1a4sC1 CYS 297 HA 0.24 0.04 0.17 -0.75 4.58 4.28 1a4sC1 CYS 297 HB2 0.11 0.15 0.04 -0.04 2.97 3.23 1a4sC1 CYS 297 HB3 0.13 -0.02 0.06 -0.04 2.97 3.09 1a4sC1 THR 298 H 0.08 0.05 -0.22 -0.55 8.28 7.64 1a4sC1 THR 298 HA 0.14 0.09 0.38 -0.75 4.39 4.24 1a4sC1 THR 298 HB 0.23 -0.01 0.00 -0.04 4.32 4.50 1a4sC1 THR 298 HG23 0.20 0.01 -0.13 -0.04 1.22 1.26 1a4sC1 ASN 299 H 0.03 0.37 -0.40 -0.55 8.53 7.99 1a4sC1 ASN 299 HA 0.03 -0.04 0.14 -0.75 4.76 4.13 1a4sC1 ASN 299 HB2 -0.08 0.03 0.10 -0.04 2.88 2.89 1a4sC1 ASN 299 HB3 -0.14 0.09 -0.04 -0.04 2.79 2.66 1a4sC1 ASN 299 HD21 -0.12 -0.14 -0.36 -0.04 7.03 6.37 1a4sC1 ASN 299 HD22 -0.15 0.15 -0.08 -0.04 7.74 7.62 1a4sC1 GLY 300 H -0.43 0.12 0.13 -0.55 8.43 7.71 1a4sC1 GLY 300 HA2 0.00 0.17 0.43 -0.51 4.01 4.11 1a4sC1 GLY 300 HA3 -0.31 -0.13 0.19 -0.51 4.01 3.24 1a4sC1 THR 301 H -0.07 0.35 0.20 -0.55 8.28 8.21 1a4sC1 THR 301 HA -0.16 0.07 0.33 -0.75 4.39 3.88 1a4sC1 THR 301 HB -0.11 0.05 0.21 -0.04 4.32 4.43 1a4sC1 THR 301 HG23 -0.12 0.02 -0.09 -0.04 1.22 0.99 1a4sC1 ARG 302 H -0.07 0.35 -0.11 -0.55 8.46 8.08 1a4sC1 ARG 302 HA -0.21 0.24 0.95 -0.75 4.34 4.57 1a4sC1 ARG 302 HB2 -0.02 -0.02 0.12 -0.04 1.90 1.94 1a4sC1 ARG 302 HB3 -0.49 -0.09 0.00 -0.04 1.80 1.18 1a4sC1 ARG 302 HG2 -0.11 -0.03 0.02 -0.04 1.67 1.51 1a4sC1 ARG 302 HG3 -0.04 -0.02 -0.14 -0.04 1.67 1.42 1a4sC1 ARG 302 HD2 0.08 -0.15 -0.05 -0.04 3.22 3.07 1a4sC1 ARG 302 HD3 0.06 0.31 0.05 -0.04 3.22 3.60 1a4sC1 VAL 303 H -0.21 0.85 0.18 -0.55 8.24 8.51 1a4sC1 VAL 303 HA -0.09 0.12 0.96 -0.75 4.13 4.36 1a4sC1 VAL 303 HB -0.07 -0.06 0.08 -0.04 2.12 2.02 1a4sC1 VAL 303 HG13 -0.12 -0.04 -0.19 -0.04 0.97 0.58 1a4sC1 VAL 303 HG23 -0.09 0.02 -0.14 -0.04 0.95 0.69 1a4sC1 PHE 304 H 0.11 0.72 0.28 -0.55 8.34 8.90 1a4sC1 PHE 304 HA 0.02 0.27 0.75 -0.75 4.62 4.91 1a4sC1 PHE 304 HB2 -0.13 -0.05 0.11 -0.04 3.15 3.04 1a4sC1 PHE 304 HB3 0.07 -0.11 -0.07 -0.04 3.06 2.92 1a4sC1 PHE 304 HD2 -0.01 0.02 -0.16 -0.04 7.28 7.09 1a4sC1 PHE 304 HE2 -0.01 0.03 -0.10 -0.04 7.38 7.26 1a4sC1 PHE 304 HZ -0.01 0.14 -0.21 -0.04 7.32 7.20 1a4sC1 VAL 305 H 0.08 0.77 0.34 -0.55 8.24 8.89 1a4sC1 VAL 305 HA -0.11 0.22 1.10 -0.75 4.13 4.58 1a4sC1 VAL 305 HB -0.19 -0.01 0.00 -0.04 2.12 1.88 1a4sC1 VAL 305 HG13 -0.29 0.00 -0.22 -0.04 0.97 0.42 1a4sC1 VAL 305 HG23 -0.80 0.03 -0.29 -0.04 0.95 -0.15 1a4sC1 GLN 306 H -0.36 0.53 0.22 -0.55 8.47 8.31 1a4sC1 GLN 306 HA -1.36 0.15 0.49 -0.75 4.36 2.88 1a4sC1 GLN 306 HB2 -0.63 0.08 0.27 -0.04 2.15 1.83 1a4sC1 GLN 306 HB3 -0.28 -0.11 0.17 -0.04 2.02 1.76 1a4sC1 GLN 306 HG2 -0.27 -0.05 0.08 -0.04 2.40 2.12 1a4sC1 GLN 306 HG3 -0.76 0.14 0.05 -0.04 2.39 1.77 1a4sC1 GLN 306 HE21 0.25 -0.06 0.07 -0.04 6.97 7.18 1a4sC1 GLN 306 HE22 0.06 0.34 0.09 -0.04 7.69 8.15 1a4sC1 ARG 307 H -0.36 0.57 0.44 -0.55 8.46 8.56 1a4sC1 ARG 307 HA -0.12 0.07 0.38 -0.75 4.34 3.93 1a4sC1 ARG 307 HB2 -0.11 0.08 0.20 -0.04 1.90 2.03 1a4sC1 ARG 307 HB3 -0.09 -0.04 0.19 -0.04 1.80 1.82 1a4sC1 ARG 307 HG2 -0.04 0.01 -0.02 -0.04 1.67 1.58 1a4sC1 ARG 307 HG3 -0.04 0.01 0.11 -0.04 1.67 1.71 1a4sC1 ARG 307 HD2 -0.03 -0.01 0.02 -0.04 3.22 3.16 1a4sC1 ARG 307 HD3 -0.01 0.04 0.01 -0.04 3.22 3.21 1a4sC1 GLU 308 H -0.11 0.05 -0.14 -0.55 8.60 7.86 1a4sC1 GLU 308 HA -0.03 0.08 0.32 -0.75 4.29 3.91 1a4sC1 GLU 308 HB2 -0.05 -0.06 -0.05 -0.04 2.09 1.89 1a4sC1 GLU 308 HB3 -0.02 0.05 -0.06 -0.04 1.99 1.92 1a4sC1 GLU 308 HG2 -0.02 0.04 0.03 -0.04 2.34 2.35 1a4sC1 GLU 308 HG3 -0.03 0.03 0.06 -0.04 2.34 2.37 1a4sC1 ILE 309 H -0.08 0.47 -0.13 -0.55 8.25 7.97 1a4sC1 ILE 309 HA 0.00 0.20 0.88 -0.75 4.18 4.51 1a4sC1 ILE 309 HB 0.02 -0.06 0.09 -0.04 1.89 1.90 1a4sC1 ILE 309 HG12 -0.08 -0.06 -0.03 -0.04 1.49 1.28 1a4sC1 ILE 309 HG13 -0.09 0.09 -0.25 -0.04 1.21 0.92 1a4sC1 ILE 309 HG23 0.01 0.01 -0.01 -0.04 0.93 0.89 1a4sC1 ILE 309 HD13 -0.02 -0.01 -0.26 -0.04 0.88 0.55 1a4sC1 MET 310 H -0.04 0.42 -0.17 -0.55 8.47 8.13 1a4sC1 MET 310 HA 0.04 -0.01 0.29 -0.75 4.52 4.08 1a4sC1 MET 310 HB2 -0.06 0.02 -0.07 -0.04 2.15 2.00 1a4sC1 MET 310 HB3 -0.02 0.24 0.18 -0.04 2.03 2.38 1a4sC1 MET 310 HG2 0.00 0.02 -0.02 -0.04 2.63 2.58 1a4sC1 MET 310 HG3 0.04 -0.04 -0.20 -0.04 2.56 2.32 1a4sC1 MET 310 HE3 0.08 -0.01 -0.05 -0.04 2.10 2.08 1a4sC1 PRO 311 HA 0.03 0.08 0.33 -0.51 4.44 4.37 1a4sC1 PRO 311 HB2 0.01 0.00 0.04 -0.04 2.28 2.30 1a4sC1 PRO 311 HB3 0.01 0.06 0.05 -0.04 2.02 2.09 1a4sC1 PRO 311 HG2 0.00 0.07 0.03 -0.04 2.03 2.10 1a4sC1 PRO 311 HG3 0.01 0.06 0.04 -0.04 2.03 2.09 1a4sC1 PRO 311 HD2 0.00 0.10 -0.20 -0.04 3.68 3.53 1a4sC1 PRO 311 HD3 -0.00 0.18 0.13 -0.04 3.65 3.91 1a4sC1 GLN 312 H 0.03 0.18 -0.22 -0.55 8.47 7.91 1a4sC1 GLN 312 HA 0.01 0.06 0.33 -0.75 4.36 4.00 1a4sC1 GLN 312 HB2 0.02 -0.02 0.01 -0.04 2.15 2.12 1a4sC1 GLN 312 HB3 0.01 0.01 0.06 -0.04 2.02 2.06 1a4sC1 GLN 312 HG2 0.05 0.25 0.07 -0.04 2.40 2.73 1a4sC1 GLN 312 HG3 0.03 -0.04 0.01 -0.04 2.39 2.34 1a4sC1 GLN 312 HE21 0.01 0.07 0.10 -0.04 6.97 7.10 1a4sC1 GLN 312 HE22 0.02 -0.04 0.05 -0.04 7.69 7.68 1a4sC1 PHE 313 H 0.16 0.54 -0.26 -0.55 8.34 8.22 1a4sC1 PHE 313 HA -0.04 -0.02 0.39 -0.75 4.62 4.20 1a4sC1 PHE 313 HB2 -0.04 -0.05 -0.02 -0.04 3.15 3.00 1a4sC1 PHE 313 HB3 -0.04 0.10 0.09 -0.04 3.06 3.17 1a4sC1 PHE 313 HD2 -0.06 -0.01 -0.15 -0.04 7.28 7.02 1a4sC1 PHE 313 HE2 -0.09 0.05 -0.21 -0.04 7.38 7.09 1a4sC1 PHE 313 HZ -0.09 0.05 -0.14 -0.04 7.32 7.10 1a4sC1 LEU 314 H 0.14 0.66 -0.04 -0.55 8.37 8.59 1a4sC1 LEU 314 HA -0.15 0.00 0.32 -0.75 4.35 3.77 1a4sC1 LEU 314 HB2 0.06 0.24 0.15 -0.04 1.64 2.06 1a4sC1 LEU 314 HB3 0.00 0.02 -0.11 -0.04 1.64 1.50 1a4sC1 LEU 314 HG 0.03 0.01 -0.06 -0.04 1.64 1.57 1a4sC1 LEU 314 HD13 0.15 -0.01 -0.06 -0.04 0.93 0.97 1a4sC1 LEU 314 HD23 0.05 -0.01 -0.09 -0.04 0.89 0.80 1a4sC1 GLU 315 H -0.03 0.53 -0.13 -0.55 8.60 8.42 1a4sC1 GLU 315 HA -0.04 0.05 0.45 -0.75 4.29 3.99 1a4sC1 GLU 315 HB2 -0.02 0.04 0.08 -0.04 2.09 2.15 1a4sC1 GLU 315 HB3 -0.03 0.06 0.11 -0.04 1.99 2.09 1a4sC1 GLU 315 HG2 -0.03 -0.01 -0.23 -0.04 2.34 2.02 1a4sC1 GLU 315 HG3 -0.03 -0.00 -0.02 -0.04 2.34 2.25 1a4sC1 GLU 316 H -0.11 0.46 -0.16 -0.55 8.60 8.25 1a4sC1 GLU 316 HA -0.08 0.05 0.49 -0.75 4.29 3.99 1a4sC1 GLU 316 HB2 -0.07 -0.02 0.08 -0.04 2.09 2.04 1a4sC1 GLU 316 HB3 -0.14 0.11 0.10 -0.04 1.99 2.02 1a4sC1 GLU 316 HG2 -0.07 -0.06 -0.05 -0.04 2.34 2.12 1a4sC1 GLU 316 HG3 -0.10 0.00 -0.15 -0.04 2.34 2.05 1a4sC1 VAL 317 H -0.32 0.48 -0.18 -0.55 8.24 7.67 1a4sC1 VAL 317 HA -0.21 0.03 0.22 -0.75 4.13 3.41 1a4sC1 VAL 317 HB -0.95 0.08 0.03 -0.04 2.12 1.24 1a4sC1 VAL 317 HG13 -0.29 0.00 -0.09 -0.04 0.97 0.55 1a4sC1 VAL 317 HG23 -0.21 -0.01 -0.07 -0.04 0.95 0.62 1a4sC1 VAL 318 H -0.13 0.55 -0.21 -0.55 8.24 7.90 1a4sC1 VAL 318 HA -0.05 0.02 0.24 -0.75 4.13 3.58 1a4sC1 VAL 318 HB -0.06 0.12 0.12 -0.04 2.12 2.27 1a4sC1 VAL 318 HG13 -0.04 -0.00 -0.13 -0.04 0.97 0.76 1a4sC1 VAL 318 HG23 -0.04 -0.01 -0.03 -0.04 0.95 0.83 1a4sC1 LYS 319 H -0.07 0.35 -0.26 -0.55 8.42 7.89 1a4sC1 LYS 319 HA -0.05 0.05 0.42 -0.75 4.32 3.98 1a4sC1 LYS 319 HB2 -0.05 0.03 0.12 -0.04 1.87 1.93 1a4sC1 LYS 319 HB3 -0.06 0.06 0.17 -0.04 1.79 1.91 1a4sC1 LYS 319 HG2 -0.04 0.00 -0.11 -0.04 1.46 1.27 1a4sC1 LYS 319 HG3 -0.04 -0.02 0.01 -0.04 1.46 1.37 1a4sC1 LYS 319 HD2 -0.04 0.01 -0.07 -0.04 1.69 1.55 1a4sC1 LYS 319 HD3 -0.03 -0.03 -0.05 -0.04 1.68 1.53 1a4sC1 LYS 319 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 1a4sC1 LYS 319 HE3 -0.04 0.05 -0.01 -0.04 2.99 2.94 1a4sC1 ARG 320 H -0.07 0.52 -0.17 -0.55 8.46 8.19 1a4sC1 ARG 320 HA -0.05 0.01 0.31 -0.75 4.34 3.86 1a4sC1 ARG 320 HB2 -0.06 0.10 0.05 -0.04 1.90 1.95 1a4sC1 ARG 320 HB3 -0.03 -0.05 -0.02 -0.04 1.80 1.65 1a4sC1 ARG 320 HG2 -0.06 0.04 0.06 -0.04 1.67 1.67 1a4sC1 ARG 320 HG3 -0.07 -0.08 -0.06 -0.04 1.67 1.42 1a4sC1 ARG 320 HD2 -0.04 0.02 -0.05 -0.04 3.22 3.12 1a4sC1 ARG 320 HD3 -0.04 -0.05 -0.05 -0.04 3.22 3.04 1a4sC1 THR 321 H -0.06 0.46 -0.23 -0.55 8.28 7.89 1a4sC1 THR 321 HA -0.18 0.01 0.36 -0.75 4.39 3.83 1a4sC1 THR 321 HB -0.08 0.04 0.05 -0.04 4.32 4.30 1a4sC1 THR 321 HG23 -0.39 -0.01 -0.29 -0.04 1.22 0.49 1a4sC1 LYS 322 H -0.08 0.54 -0.06 -0.55 8.42 8.27 1a4sC1 LYS 322 HA -0.09 0.02 0.41 -0.75 4.32 3.91 1a4sC1 LYS 322 HB2 -0.05 0.11 0.15 -0.04 1.87 2.03 1a4sC1 LYS 322 HB3 -0.05 -0.07 0.02 -0.04 1.79 1.66 1a4sC1 LYS 322 HG2 -0.05 -0.07 0.08 -0.04 1.46 1.38 1a4sC1 LYS 322 HG3 -0.06 -0.02 0.07 -0.04 1.46 1.41 1a4sC1 LYS 322 HD2 -0.04 0.02 0.01 -0.04 1.69 1.64 1a4sC1 LYS 322 HD3 -0.04 0.02 -0.05 -0.04 1.68 1.57 1a4sC1 LYS 322 HE2 -0.03 -0.03 0.00 -0.04 2.99 2.89 1a4sC1 LYS 322 HE3 -0.03 -0.03 0.04 -0.04 2.99 2.92 1a4sC1 ALA 323 H -0.07 0.37 -0.44 -0.55 8.40 7.71 1a4sC1 ALA 323 HA -0.05 0.01 0.51 -0.75 4.34 4.05 1a4sC1 ALA 323 HB3 -0.04 -0.02 0.04 -0.04 1.41 1.35 1a4sC1 ILE 324 H -0.10 0.46 -0.39 -0.55 8.25 7.66 1a4sC1 ILE 324 HA -0.06 -0.07 0.51 -0.75 4.18 3.80 1a4sC1 ILE 324 HB -0.16 0.18 0.15 -0.04 1.89 2.02 1a4sC1 ILE 324 HG12 -0.07 -0.09 0.01 -0.04 1.49 1.29 1a4sC1 ILE 324 HG13 -0.13 0.22 0.14 -0.04 1.21 1.41 1a4sC1 ILE 324 HG23 -0.09 -0.05 -0.28 -0.04 0.93 0.46 1a4sC1 ILE 324 HD13 -0.32 -0.03 -0.01 -0.04 0.88 0.48 1a4sC1 VAL 325 H -0.04 0.11 0.21 -0.55 8.24 7.97 1a4sC1 VAL 325 HA -0.05 0.13 0.51 -0.75 4.13 3.96 1a4sC1 VAL 325 HB -0.02 -0.01 0.24 -0.04 2.12 2.29 1a4sC1 VAL 325 HG13 -0.03 -0.04 -0.21 -0.04 0.97 0.65 1a4sC1 VAL 325 HG23 -0.03 0.03 0.05 -0.04 0.95 0.96 1a4sC1 VAL 326 H -0.06 0.26 0.23 -0.55 8.24 8.12 1a4sC1 VAL 326 HA 0.02 0.25 0.94 -0.75 4.13 4.59 1a4sC1 VAL 326 HB -0.07 -0.07 0.19 -0.04 2.12 2.13 1a4sC1 VAL 326 HG13 0.10 0.03 -0.12 -0.04 0.97 0.93 1a4sC1 VAL 326 HG23 -0.03 0.07 0.01 -0.04 0.95 0.95 1a4sC1 GLY 327 H 0.05 0.52 0.19 -0.55 8.43 8.64 1a4sC1 GLY 327 HA2 -0.34 0.10 0.26 -0.51 4.01 3.52 1a4sC1 GLY 327 HA3 -0.11 -0.06 0.55 -0.51 4.01 3.88 1a4sC1 ASP 328 H -0.02 0.10 0.13 -0.55 8.40 8.07 1a4sC1 ASP 328 HA 0.09 0.17 0.40 -0.75 4.63 4.54 1a4sC1 ASP 328 HB2 0.01 0.06 0.12 -0.04 2.71 2.85 1a4sC1 ASP 328 HB3 0.00 -0.03 0.20 -0.04 2.70 2.83 1a4sC1 PRO 329 HA 0.03 0.09 0.18 -0.51 4.44 4.23 1a4sC1 PRO 329 HB2 0.01 0.09 -0.18 -0.04 2.28 2.17 1a4sC1 PRO 329 HB3 0.03 0.12 -0.14 -0.04 2.02 1.99 1a4sC1 PRO 329 HG2 0.02 -0.07 0.03 -0.04 2.03 1.97 1a4sC1 PRO 329 HG3 0.02 0.12 0.07 -0.04 2.03 2.20 1a4sC1 PRO 329 HD2 0.08 -0.01 0.28 -0.04 3.68 3.99 1a4sC1 PRO 329 HD3 0.13 0.38 0.37 -0.04 3.65 4.49 1a4sC1 LEU 330 H 0.02 0.06 -0.26 -0.55 8.37 7.64 1a4sC1 LEU 330 HA 0.00 0.08 0.50 -0.75 4.35 4.18 1a4sC1 LEU 330 HB2 0.01 -0.09 0.09 -0.04 1.64 1.60 1a4sC1 LEU 330 HB3 0.00 0.05 0.06 -0.04 1.64 1.71 1a4sC1 LEU 330 HG -0.00 0.10 0.02 -0.04 1.64 1.71 1a4sC1 LEU 330 HD13 -0.00 0.01 -0.05 -0.04 0.93 0.85 1a4sC1 LEU 330 HD23 -0.00 -0.03 -0.11 -0.04 0.89 0.71 1a4sC1 LEU 331 H 0.01 0.41 -0.24 -0.55 8.37 7.99 1a4sC1 LEU 331 HA 0.00 0.14 0.69 -0.75 4.35 4.43 1a4sC1 LEU 331 HB2 0.00 0.16 0.15 -0.04 1.64 1.91 1a4sC1 LEU 331 HB3 -0.00 -0.18 0.03 -0.04 1.64 1.45 1a4sC1 LEU 331 HG -0.01 0.01 0.04 -0.04 1.64 1.65 1a4sC1 LEU 331 HD13 -0.00 0.00 -0.07 -0.04 0.93 0.82 1a4sC1 LEU 331 HD23 -0.01 0.00 0.05 -0.04 0.89 0.89 1a4sC1 THR 332 H 0.00 0.15 0.19 -0.55 8.28 8.07 1a4sC1 THR 332 HA 0.01 0.08 0.37 -0.75 4.39 4.09 1a4sC1 THR 332 HB 0.01 0.03 0.10 -0.04 4.32 4.42 1a4sC1 THR 332 HG23 0.00 0.01 0.06 -0.04 1.22 1.25 1a4sC1 GLU 333 H 0.00 -0.04 -0.23 -0.55 8.60 7.78 1a4sC1 GLU 333 HA 0.01 0.23 0.77 -0.75 4.29 4.54 1a4sC1 GLU 333 HB2 -0.01 0.04 0.11 -0.04 2.09 2.19 1a4sC1 GLU 333 HB3 -0.00 -0.02 0.00 -0.04 1.99 1.93 1a4sC1 GLU 333 HG2 -0.01 0.04 -0.14 -0.04 2.34 2.19 1a4sC1 GLU 333 HG3 -0.01 0.03 -0.02 -0.04 2.34 2.29 1a4sC1 THR 334 H 0.00 0.10 -0.28 -0.55 8.28 7.55 1a4sC1 THR 334 HA -0.00 0.04 0.37 -0.75 4.39 4.04 1a4sC1 THR 334 HB 0.02 0.08 -0.06 -0.04 4.32 4.31 1a4sC1 THR 334 HG23 0.03 -0.04 -0.44 -0.04 1.22 0.73 1a4sC1 ARG 335 H -0.00 0.77 0.38 -0.55 8.46 9.06 1a4sC1 ARG 335 HA 0.01 0.14 1.00 -0.75 4.34 4.73 1a4sC1 ARG 335 HB2 -0.02 -0.05 0.13 -0.04 1.90 1.93 1a4sC1 ARG 335 HB3 -0.00 -0.02 0.11 -0.04 1.80 1.85 1a4sC1 ARG 335 HG2 0.00 0.17 -0.28 -0.04 1.67 1.52 1a4sC1 ARG 335 HG3 -0.00 -0.03 -0.00 -0.04 1.67 1.59 1a4sC1 ARG 335 HD2 0.01 -0.06 0.03 -0.04 3.22 3.16 1a4sC1 ARG 335 HD3 0.02 0.04 0.07 -0.04 3.22 3.31 1a4sC1 MET 336 H 0.02 0.32 0.26 -0.55 8.47 8.52 1a4sC1 MET 336 HA 0.03 -0.04 0.67 -0.75 4.52 4.42 1a4sC1 MET 336 HB2 -0.02 0.05 -0.10 -0.04 2.15 2.04 1a4sC1 MET 336 HB3 0.02 0.01 0.05 -0.04 2.03 2.06 1a4sC1 MET 336 HG2 0.05 0.29 0.01 -0.04 2.63 2.94 1a4sC1 MET 336 HG3 0.03 -0.21 0.15 -0.04 2.56 2.48 1a4sC1 MET 336 HE3 -0.05 0.01 0.02 -0.04 2.10 2.04 1a4sC1 GLY 337 H 0.04 0.02 0.08 -0.55 8.43 8.03 1a4sC1 GLY 337 HA2 0.22 0.26 0.90 -0.51 4.01 4.87 1a4sC1 GLY 337 HA3 0.04 0.25 0.49 -0.51 4.01 4.28 1a4sC1 GLY 338 H -0.24 0.05 0.10 -0.55 8.43 7.80 1a4sC1 GLY 338 HA2 -0.48 0.15 0.65 -0.51 4.01 3.82 1a4sC1 GLY 338 HA3 -0.73 0.01 0.20 -0.51 4.01 2.98 1a4sC1 LEU 339 H -0.09 0.60 0.30 -0.55 8.37 8.63 1a4sC1 LEU 339 HA -0.00 0.13 0.59 -0.75 4.35 4.32 1a4sC1 LEU 339 HB2 -0.04 -0.07 0.12 -0.04 1.64 1.61 1a4sC1 LEU 339 HB3 0.01 -0.05 0.20 -0.04 1.64 1.76 1a4sC1 LEU 339 HG 0.01 0.06 0.11 -0.04 1.64 1.77 1a4sC1 LEU 339 HD13 0.06 0.01 0.01 -0.04 0.93 0.96 1a4sC1 LEU 339 HD23 0.02 0.01 0.04 -0.04 0.89 0.91 1a4sC1 ILE 340 H -0.13 0.11 0.17 -0.55 8.25 7.84 1a4sC1 ILE 340 HA -0.09 0.24 0.35 -0.75 4.18 3.93 1a4sC1 ILE 340 HB -0.60 0.02 0.16 -0.04 1.89 1.43 1a4sC1 ILE 340 HG12 -0.12 0.22 0.20 -0.04 1.49 1.76 1a4sC1 ILE 340 HG13 -0.12 -0.02 0.06 -0.04 1.21 1.09 1a4sC1 ILE 340 HG23 -1.34 -0.05 -0.13 -0.04 0.93 -0.62 1a4sC1 ILE 340 HD13 -0.50 -0.04 0.01 -0.04 0.88 0.30 1a4sC1 SER 341 H -0.29 0.16 -0.08 -0.55 8.46 7.70 1a4sC1 SER 341 HA -0.57 0.22 0.35 -0.75 4.49 3.74 1a4sC1 SER 341 HB2 -0.37 -0.03 0.20 -0.04 3.95 3.72 1a4sC1 SER 341 HB3 -0.31 0.16 -0.00 -0.04 3.93 3.74 1a4sC1 LYS 342 H -0.87 0.20 0.16 -0.55 8.42 7.36 1a4sC1 LYS 342 HA -0.62 0.16 0.47 -0.75 4.32 3.58 1a4sC1 LYS 342 HB2 -0.62 0.10 0.11 -0.04 1.87 1.42 1a4sC1 LYS 342 HB3 -0.41 0.01 0.17 -0.04 1.79 1.51 1a4sC1 LYS 342 HG2 -0.16 0.02 -0.02 -0.04 1.46 1.27 1a4sC1 LYS 342 HG3 -0.18 -0.08 -0.19 -0.04 1.46 0.97 1a4sC1 LYS 342 HD2 -0.15 -0.02 0.05 -0.04 1.69 1.53 1a4sC1 LYS 342 HD3 -0.06 0.09 0.01 -0.04 1.68 1.68 1a4sC1 LYS 342 HE2 -0.02 0.04 -0.00 -0.04 2.99 2.96 1a4sC1 LYS 342 HE3 -0.06 -0.05 -0.02 -0.04 2.99 2.81 1a4sC1 PRO 343 HA -0.11 0.10 0.41 -0.51 4.44 4.34 1a4sC1 PRO 343 HB2 -0.10 0.03 -0.00 -0.04 2.28 2.17 1a4sC1 PRO 343 HB3 -0.07 0.07 0.08 -0.04 2.02 2.06 1a4sC1 PRO 343 HG2 -0.12 0.07 0.08 -0.04 2.03 2.02 1a4sC1 PRO 343 HG3 -0.12 0.09 0.07 -0.04 2.03 2.03 1a4sC1 PRO 343 HD2 -0.32 0.03 0.15 -0.04 3.68 3.50 1a4sC1 PRO 343 HD3 -0.31 0.15 0.21 -0.04 3.65 3.66 1a4sC1 GLN 344 H -0.20 0.08 -0.41 -0.55 8.47 7.39 1a4sC1 GLN 344 HA 0.01 0.09 0.46 -0.75 4.36 4.17 1a4sC1 GLN 344 HB2 -0.22 -0.07 0.06 -0.04 2.15 1.88 1a4sC1 GLN 344 HB3 -0.03 0.11 -0.04 -0.04 2.02 2.02 1a4sC1 GLN 344 HG2 -0.15 -0.07 -0.01 -0.04 2.40 2.13 1a4sC1 GLN 344 HG3 -0.27 0.01 0.02 -0.04 2.39 2.10 1a4sC1 GLN 344 HE21 0.16 0.04 -0.01 -0.04 6.97 7.12 1a4sC1 GLN 344 HE22 0.06 -0.07 -0.05 -0.04 7.69 7.58 1a4sC1 LEU 345 H -0.16 0.41 -0.09 -0.55 8.37 7.98 1a4sC1 LEU 345 HA -0.00 0.06 0.40 -0.75 4.35 4.05 1a4sC1 LEU 345 HB2 -0.06 0.05 0.11 -0.04 1.64 1.70 1a4sC1 LEU 345 HB3 -0.13 0.08 0.22 -0.04 1.64 1.77 1a4sC1 LEU 345 HG -0.01 -0.04 -0.30 -0.04 1.64 1.25 1a4sC1 LEU 345 HD13 0.03 0.01 -0.17 -0.04 0.93 0.76 1a4sC1 LEU 345 HD23 0.03 -0.01 -0.11 -0.04 0.89 0.77 1a4sC1 ASP 346 H -0.08 0.58 -0.12 -0.55 8.40 8.24 1a4sC1 ASP 346 HA -0.01 0.03 0.33 -0.75 4.63 4.22 1a4sC1 ASP 346 HB2 -0.06 0.05 0.10 -0.04 2.71 2.76 1a4sC1 ASP 346 HB3 -0.03 -0.04 -0.06 -0.04 2.70 2.53 1a4sC1 LYS 347 H 0.00 0.53 -0.14 -0.55 8.42 8.26 1a4sC1 LYS 347 HA -0.01 -0.01 0.61 -0.75 4.32 4.15 1a4sC1 LYS 347 HB2 0.03 -0.00 0.16 -0.04 1.87 2.02 1a4sC1 LYS 347 HB3 0.11 0.11 0.20 -0.04 1.79 2.17 1a4sC1 LYS 347 HG2 0.28 0.03 -0.13 -0.04 1.46 1.60 1a4sC1 LYS 347 HG3 0.03 -0.07 0.04 -0.04 1.46 1.42 1a4sC1 LYS 347 HD2 0.12 -0.07 0.01 -0.04 1.69 1.70 1a4sC1 LYS 347 HD3 0.24 0.10 -0.00 -0.04 1.68 1.98 1a4sC1 LYS 347 HE2 0.43 0.04 -0.02 -0.04 2.99 3.40 1a4sC1 LYS 347 HE3 0.14 -0.06 -0.00 -0.04 2.99 3.02 1a4sC1 VAL 348 H 0.11 0.65 -0.10 -0.55 8.24 8.35 1a4sC1 VAL 348 HA 0.32 0.02 0.28 -0.75 4.13 4.00 1a4sC1 VAL 348 HB 0.09 0.09 0.12 -0.04 2.12 2.38 1a4sC1 VAL 348 HG13 0.09 -0.03 -0.20 -0.04 0.97 0.80 1a4sC1 VAL 348 HG23 0.14 0.06 -0.10 -0.04 0.95 1.01 1a4sC1 LEU 349 H 0.07 0.67 -0.11 -0.55 8.37 8.45 1a4sC1 LEU 349 HA 0.07 0.03 0.41 -0.75 4.35 4.10 1a4sC1 LEU 349 HB2 0.02 0.04 0.13 -0.04 1.64 1.80 1a4sC1 LEU 349 HB3 0.03 -0.04 0.03 -0.04 1.64 1.61 1a4sC1 LEU 349 HG 0.04 0.15 -0.03 -0.04 1.64 1.75 1a4sC1 LEU 349 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.80 1a4sC1 LEU 349 HD23 0.04 0.00 -0.21 -0.04 0.89 0.68 1a4sC1 GLY 350 H 0.02 0.68 -0.14 -0.55 8.43 8.45 1a4sC1 GLY 350 HA2 -0.02 -0.06 0.47 -0.51 4.01 3.89 1a4sC1 GLY 350 HA3 -0.07 0.05 0.34 -0.51 4.01 3.83 1a4sC1 PHE 351 H 0.17 0.60 -0.19 -0.55 8.34 8.37 1a4sC1 PHE 351 HA 0.03 -0.05 0.51 -0.75 4.62 4.35 1a4sC1 PHE 351 HB2 0.04 0.26 0.13 -0.04 3.15 3.53 1a4sC1 PHE 351 HB3 0.04 -0.07 -0.13 -0.04 3.06 2.86 1a4sC1 PHE 351 HD2 0.05 0.01 -0.11 -0.04 7.28 7.18 1a4sC1 PHE 351 HE2 0.06 -0.03 -0.09 -0.04 7.38 7.28 1a4sC1 PHE 351 HZ 0.06 -0.04 -0.08 -0.04 7.32 7.22 1a4sC1 VAL 352 H 0.15 0.45 -0.11 -0.55 8.24 8.18 1a4sC1 VAL 352 HA 0.10 -0.01 0.48 -0.75 4.13 3.95 1a4sC1 VAL 352 HB 0.06 0.16 0.18 -0.04 2.12 2.48 1a4sC1 VAL 352 HG13 0.04 -0.02 -0.03 -0.04 0.97 0.92 1a4sC1 VAL 352 HG23 0.08 0.01 0.01 -0.04 0.95 1.01 1a4sC1 ALA 353 H 0.05 0.56 -0.08 -0.55 8.40 8.37 1a4sC1 ALA 353 HA 0.02 0.04 0.45 -0.75 4.34 4.11 1a4sC1 ALA 353 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 1a4sC1 GLN 354 H 0.02 0.62 -0.09 -0.55 8.47 8.47 1a4sC1 GLN 354 HA 0.01 -0.01 0.41 -0.75 4.36 4.01 1a4sC1 GLN 354 HB2 -0.04 0.05 0.16 -0.04 2.15 2.27 1a4sC1 GLN 354 HB3 0.02 0.13 0.21 -0.04 2.02 2.34 1a4sC1 GLN 354 HG2 0.03 -0.07 -0.10 -0.04 2.40 2.22 1a4sC1 GLN 354 HG3 -0.01 -0.02 0.06 -0.04 2.39 2.38 1a4sC1 GLN 354 HE21 -0.01 -0.00 0.01 -0.04 6.97 6.93 1a4sC1 GLN 354 HE22 -0.00 -0.01 0.02 -0.04 7.69 7.66 1a4sC1 ALA 355 H 0.08 0.63 -0.21 -0.55 8.40 8.35 1a4sC1 ALA 355 HA 0.06 -0.10 0.45 -0.75 4.34 4.00 1a4sC1 ALA 355 HB3 0.07 0.03 0.06 -0.04 1.41 1.51 1a4sC1 LYS 356 H 0.04 0.54 -0.12 -0.55 8.42 8.32 1a4sC1 LYS 356 HA 0.02 0.19 0.45 -0.75 4.32 4.24 1a4sC1 LYS 356 HB2 0.02 -0.04 0.08 -0.04 1.87 1.88 1a4sC1 LYS 356 HB3 0.02 -0.01 0.13 -0.04 1.79 1.89 1a4sC1 LYS 356 HG2 0.03 0.25 0.17 -0.04 1.46 1.87 1a4sC1 LYS 356 HG3 0.02 0.02 0.15 -0.04 1.46 1.61 1a4sC1 LYS 356 HD2 0.01 -0.04 0.04 -0.04 1.69 1.66 1a4sC1 LYS 356 HD3 0.02 0.00 0.01 -0.04 1.68 1.67 1a4sC1 LYS 356 HE2 0.01 -0.02 0.03 -0.04 2.99 2.98 1a4sC1 LYS 356 HE3 0.01 -0.04 0.01 -0.04 2.99 2.92 1a4sC1 LYS 357 H 0.02 0.44 -0.23 -0.55 8.42 8.09 1a4sC1 LYS 357 HA 0.01 0.01 0.30 -0.75 4.32 3.90 1a4sC1 LYS 357 HB2 0.01 0.13 0.17 -0.04 1.87 2.13 1a4sC1 LYS 357 HB3 0.01 -0.08 0.07 -0.04 1.79 1.75 1a4sC1 LYS 357 HG2 0.01 -0.05 0.02 -0.04 1.46 1.40 1a4sC1 LYS 357 HG3 0.01 0.24 0.06 -0.04 1.46 1.73 1a4sC1 LYS 357 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 1a4sC1 LYS 357 HD3 0.00 -0.05 0.00 -0.04 1.68 1.60 1a4sC1 LYS 357 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.90 1a4sC1 LYS 357 HE3 0.00 0.02 -0.14 -0.04 2.99 2.83 1a4sC1 GLU 358 H 0.03 0.37 -0.23 -0.55 8.60 8.21 1a4sC1 GLU 358 HA 0.02 0.06 0.66 -0.75 4.29 4.27 1a4sC1 GLU 358 HB2 0.03 -0.01 0.17 -0.04 2.09 2.24 1a4sC1 GLU 358 HB3 0.03 -0.09 0.20 -0.04 1.99 2.08 1a4sC1 GLU 358 HG2 0.03 -0.01 0.02 -0.04 2.34 2.33 1a4sC1 GLU 358 HG3 0.03 0.49 0.12 -0.04 2.34 2.94 1a4sC1 GLY 359 H 0.02 0.43 -0.33 -0.55 8.43 8.01 1a4sC1 GLY 359 HA2 0.02 -0.01 0.31 -0.51 4.01 3.81 1a4sC1 GLY 359 HA3 0.02 0.10 0.97 -0.51 4.01 4.58 1a4sC1 ALA 360 H 0.02 0.50 0.11 -0.55 8.40 8.49 1a4sC1 ALA 360 HA 0.02 0.22 0.24 -0.75 4.34 4.06 1a4sC1 ALA 360 HB3 0.03 -0.07 -0.15 -0.04 1.41 1.18 1a4sC1 ARG 361 H 0.01 0.74 0.30 -0.55 8.46 8.96 1a4sC1 ARG 361 HA 0.01 0.16 0.93 -0.75 4.34 4.69 1a4sC1 ARG 361 HB2 0.01 0.06 -0.03 -0.04 1.90 1.90 1a4sC1 ARG 361 HB3 0.01 -0.18 -0.01 -0.04 1.80 1.58 1a4sC1 ARG 361 HG2 0.01 0.06 0.00 -0.04 1.67 1.70 1a4sC1 ARG 361 HG3 0.01 -0.03 -0.05 -0.04 1.67 1.56 1a4sC1 ARG 361 HD2 0.01 -0.09 -0.29 -0.04 3.22 2.81 1a4sC1 ARG 361 HD3 0.01 0.12 -0.21 -0.04 3.22 3.10 1a4sC1 VAL 362 H 0.01 0.21 0.11 -0.55 8.24 8.02 1a4sC1 VAL 362 HA 0.02 0.12 0.66 -0.75 4.13 4.18 1a4sC1 VAL 362 HB 0.01 -0.03 0.12 -0.04 2.12 2.18 1a4sC1 VAL 362 HG13 0.01 0.02 -0.21 -0.04 0.97 0.75 1a4sC1 VAL 362 HG23 0.02 0.01 -0.04 -0.04 0.95 0.90 1a4sC1 LEU 363 H 0.01 0.70 0.44 -0.55 8.37 8.98 1a4sC1 LEU 363 HA -0.00 0.10 0.68 -0.75 4.35 4.38 1a4sC1 LEU 363 HB2 0.00 0.03 0.04 -0.04 1.64 1.68 1a4sC1 LEU 363 HB3 -0.01 -0.06 0.06 -0.04 1.64 1.60 1a4sC1 LEU 363 HG 0.01 0.08 -0.12 -0.04 1.64 1.57 1a4sC1 LEU 363 HD13 0.01 -0.02 -0.13 -0.04 0.93 0.75 1a4sC1 LEU 363 HD23 0.00 -0.00 -0.11 -0.04 0.89 0.74 1a4sC1 CYS 364 H 0.00 0.29 0.13 -0.55 8.50 8.38 1a4sC1 CYS 364 HA -0.01 0.06 0.38 -0.75 4.58 4.25 1a4sC1 CYS 364 HB2 -0.04 -0.01 0.13 -0.04 2.97 3.01 1a4sC1 CYS 364 HB3 -0.03 0.20 0.02 -0.04 2.97 3.12 1a4sC1 GLY 365 H -0.02 0.08 0.10 -0.55 8.43 8.04 1a4sC1 GLY 365 HA2 -0.02 -0.04 0.22 -0.51 4.01 3.66 1a4sC1 GLY 365 HA3 -0.03 0.38 0.09 -0.51 4.01 3.94 1a4sC1 GLY 366 H 0.01 0.59 0.12 -0.55 8.43 8.60 1a4sC1 GLY 366 HA2 0.04 0.02 0.31 -0.51 4.01 3.86 1a4sC1 GLY 366 HA3 0.03 0.07 0.42 -0.51 4.01 4.02 1a4sC1 GLU 367 H 0.01 0.05 -0.00 -0.55 8.60 8.11 1a4sC1 GLU 367 HA 0.02 0.21 0.90 -0.75 4.29 4.67 1a4sC1 GLU 367 HB2 0.01 -0.09 -0.11 -0.04 2.09 1.85 1a4sC1 GLU 367 HB3 0.01 0.11 -0.02 -0.04 1.99 2.05 1a4sC1 GLU 367 HG2 0.01 0.01 -0.03 -0.04 2.34 2.29 1a4sC1 GLU 367 HG3 0.01 0.07 -0.52 -0.04 2.34 1.85 1a4sC1 PRO 368 HA 0.05 0.19 0.48 -0.51 4.44 4.66 1a4sC1 PRO 368 HB2 0.03 0.01 -0.03 -0.04 2.28 2.25 1a4sC1 PRO 368 HB3 0.04 0.05 0.11 -0.04 2.02 2.18 1a4sC1 PRO 368 HG2 0.02 0.01 0.07 -0.04 2.03 2.08 1a4sC1 PRO 368 HG3 0.02 0.02 0.08 -0.04 2.03 2.11 1a4sC1 PRO 368 HD2 0.01 0.09 0.19 -0.04 3.68 3.93 1a4sC1 PRO 368 HD3 0.02 0.15 0.22 -0.04 3.65 4.00 1a4sC1 LEU 369 H 0.09 0.56 0.18 -0.55 8.37 8.65 1a4sC1 LEU 369 HA 0.01 0.07 0.66 -0.75 4.35 4.34 1a4sC1 LEU 369 HB2 0.02 0.04 -0.32 -0.04 1.64 1.33 1a4sC1 LEU 369 HB3 0.07 -0.05 -0.34 -0.04 1.64 1.28 1a4sC1 LEU 369 HG -0.05 -0.00 -0.13 -0.04 1.64 1.42 1a4sC1 LEU 369 HD13 -0.03 0.01 -0.16 -0.04 0.93 0.71 1a4sC1 LEU 369 HD23 -0.14 -0.01 -0.44 -0.04 0.89 0.26 1a4sC1 THR 370 H -0.03 0.18 -0.02 -0.55 8.28 7.87 1a4sC1 THR 370 HA -0.03 0.29 0.90 -0.75 4.39 4.79 1a4sC1 THR 370 HB -0.03 -0.07 0.16 -0.04 4.32 4.33 1a4sC1 THR 370 HG23 -0.01 0.07 0.09 -0.04 1.22 1.33 1a4sC1 PRO 371 HA -0.18 0.07 0.67 -0.51 4.44 4.49 1a4sC1 PRO 371 HB2 -0.28 -0.08 -0.08 -0.04 2.28 1.79 1a4sC1 PRO 371 HB3 -0.35 0.08 0.15 -0.04 2.02 1.85 1a4sC1 PRO 371 HG2 -1.03 0.04 -0.01 -0.04 2.03 0.99 1a4sC1 PRO 371 HG3 -1.15 0.07 -0.09 -0.04 2.03 0.82 1a4sC1 PRO 371 HD2 -0.21 0.18 0.07 -0.04 3.68 3.68 1a4sC1 PRO 371 HD3 -0.30 0.30 -0.07 -0.04 3.65 3.53 1a4sC1 SER 372 H -0.11 0.11 0.13 -0.55 8.46 8.04 1a4sC1 SER 372 HA -0.06 0.12 0.30 -0.75 4.49 4.09 1a4sC1 SER 372 HB2 -0.06 -0.09 0.03 -0.04 3.95 3.79 1a4sC1 SER 372 HB3 -0.05 0.00 -0.07 -0.04 3.93 3.77 1a4sC1 ASP 373 H -0.09 0.00 -0.13 -0.55 8.40 7.64 1a4sC1 ASP 373 HA -0.04 0.12 0.61 -0.75 4.63 4.56 1a4sC1 ASP 373 HB2 -0.05 0.01 0.12 -0.04 2.71 2.74 1a4sC1 ASP 373 HB3 -0.07 -0.01 0.09 -0.04 2.70 2.67 1a4sC1 PRO 374 HA -0.02 0.16 0.33 -0.51 4.44 4.40 1a4sC1 PRO 374 HB2 -0.01 -0.00 0.05 -0.04 2.28 2.27 1a4sC1 PRO 374 HB3 -0.01 0.04 0.12 -0.04 2.02 2.13 1a4sC1 PRO 374 HG2 -0.02 0.00 0.12 -0.04 2.03 2.09 1a4sC1 PRO 374 HG3 -0.02 0.10 0.14 -0.04 2.03 2.22 1a4sC1 PRO 374 HD2 -0.02 0.01 0.24 -0.04 3.68 3.86 1a4sC1 PRO 374 HD3 -0.03 0.30 0.39 -0.04 3.65 4.27 1a4sC1 LYS 375 H -0.01 0.08 -0.25 -0.55 8.42 7.68 1a4sC1 LYS 375 HA -0.00 0.13 0.25 -0.75 4.32 3.94 1a4sC1 LYS 375 HB2 0.00 0.03 0.08 -0.04 1.87 1.93 1a4sC1 LYS 375 HB3 -0.00 0.01 0.05 -0.04 1.79 1.81 1a4sC1 LYS 375 HG2 -0.01 -0.02 -0.00 -0.04 1.46 1.39 1a4sC1 LYS 375 HG3 -0.00 -0.01 -0.08 -0.04 1.46 1.32 1a4sC1 LYS 375 HD2 0.01 -0.08 -0.17 -0.04 1.69 1.40 1a4sC1 LYS 375 HD3 0.00 0.08 -0.13 -0.04 1.68 1.59 1a4sC1 LYS 375 HE2 -0.00 0.09 -0.01 -0.04 2.99 3.03 1a4sC1 LYS 375 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.95 1a4sC1 LEU 376 H -0.01 0.33 -0.51 -0.55 8.37 7.63 1a4sC1 LEU 376 HA 0.10 0.30 0.73 -0.75 4.35 4.72 1a4sC1 LEU 376 HB2 -0.07 0.26 0.01 -0.04 1.64 1.80 1a4sC1 LEU 376 HB3 -0.11 0.01 0.06 -0.04 1.64 1.56 1a4sC1 LEU 376 HG 0.16 0.10 0.02 -0.04 1.64 1.87 1a4sC1 LEU 376 HD13 0.04 -0.03 -0.18 -0.04 0.93 0.72 1a4sC1 LEU 376 HD23 -0.12 -0.06 -0.01 -0.04 0.89 0.67 1a4sC1 LYS 377 H 0.01 0.37 -0.23 -0.55 8.42 8.01 1a4sC1 LYS 377 HA 0.01 0.08 0.43 -0.75 4.32 4.09 1a4sC1 LYS 377 HB2 0.00 0.22 0.18 -0.04 1.87 2.23 1a4sC1 LYS 377 HB3 0.01 -0.03 -0.08 -0.04 1.79 1.65 1a4sC1 LYS 377 HG2 -0.00 -0.07 0.04 -0.04 1.46 1.39 1a4sC1 LYS 377 HG3 -0.00 -0.02 0.08 -0.04 1.46 1.48 1a4sC1 LYS 377 HD2 -0.03 0.14 -0.11 -0.04 1.69 1.65 1a4sC1 LYS 377 HD3 -0.02 0.02 0.03 -0.04 1.68 1.67 1a4sC1 LYS 377 HE2 -0.02 -0.10 -0.04 -0.04 2.99 2.79 1a4sC1 LYS 377 HE3 -0.01 -0.06 0.01 -0.04 2.99 2.89 1a4sC1 ASN 378 H 0.02 0.15 -0.23 -0.55 8.53 7.93 1a4sC1 ASN 378 HA 0.03 0.17 0.87 -0.75 4.76 5.07 1a4sC1 ASN 378 HB2 -0.01 0.20 0.10 -0.04 2.88 3.13 1a4sC1 ASN 378 HB3 -0.00 -0.06 0.17 -0.04 2.79 2.85 1a4sC1 ASN 378 HD21 0.01 -0.05 -0.02 -0.04 7.03 6.93 1a4sC1 ASN 378 HD22 0.01 0.03 0.01 -0.04 7.74 7.75 1a4sC1 GLY 379 H 0.11 0.39 -0.47 -0.55 8.43 7.91 1a4sC1 GLY 379 HA2 -0.46 -0.04 0.17 -0.51 4.01 3.17 1a4sC1 GLY 379 HA3 -0.09 0.10 0.08 -0.51 4.01 3.59 1a4sC1 TYR 380 H -0.62 0.53 0.20 -0.55 8.29 7.85 1a4sC1 TYR 380 HA -0.12 0.17 0.70 -0.75 4.56 4.55 1a4sC1 TYR 380 HB2 -0.25 0.16 0.21 -0.04 3.06 3.14 1a4sC1 TYR 380 HB3 -0.16 -0.07 0.04 -0.04 2.98 2.74 1a4sC1 TYR 380 HD2 -0.17 0.22 -0.27 -0.04 7.15 6.89 1a4sC1 TYR 380 HE2 -0.22 0.07 -0.09 -0.04 6.85 6.57 1a4sC1 PHE 381 H 0.16 0.45 -0.08 -0.55 8.34 8.32 1a4sC1 PHE 381 HA 0.02 0.08 0.54 -0.75 4.62 4.50 1a4sC1 PHE 381 HB2 -0.01 0.32 0.04 -0.04 3.15 3.46 1a4sC1 PHE 381 HB3 -0.01 -0.01 -0.13 -0.04 3.06 2.87 1a4sC1 PHE 381 HD2 -0.02 0.15 -0.16 -0.04 7.28 7.21 1a4sC1 PHE 381 HE2 -0.05 0.18 0.02 -0.04 7.38 7.49 1a4sC1 PHE 381 HZ -0.05 -0.10 0.02 -0.04 7.32 7.15 1a4sC1 MET 382 H 0.15 0.29 0.24 -0.55 8.47 8.59 1a4sC1 MET 382 HA 0.07 0.17 0.63 -0.75 4.52 4.64 1a4sC1 MET 382 HB2 0.04 0.01 -0.05 -0.04 2.15 2.12 1a4sC1 MET 382 HB3 0.05 -0.02 -0.22 -0.04 2.03 1.80 1a4sC1 MET 382 HG2 0.05 -0.05 -0.05 -0.04 2.63 2.54 1a4sC1 MET 382 HG3 0.04 0.06 -0.41 -0.04 2.56 2.20 1a4sC1 MET 382 HE3 0.05 0.01 -0.14 -0.04 2.10 1.99 1a4sC1 SER 383 H 0.02 0.38 0.18 -0.55 8.46 8.49 1a4sC1 SER 383 HA -0.03 0.21 0.84 -0.75 4.49 4.76 1a4sC1 SER 383 HB2 -0.05 0.10 0.07 -0.04 3.95 4.03 1a4sC1 SER 383 HB3 -0.03 0.03 0.07 -0.04 3.93 3.97 1a4sC1 PRO 384 HA -0.09 0.13 0.44 -0.51 4.44 4.42 1a4sC1 PRO 384 HB2 -0.90 -0.01 -0.04 -0.04 2.28 1.29 1a4sC1 PRO 384 HB3 -0.51 -0.00 0.08 -0.04 2.02 1.55 1a4sC1 PRO 384 HG2 -0.29 0.12 0.05 -0.04 2.03 1.87 1a4sC1 PRO 384 HG3 -0.29 0.03 0.07 -0.04 2.03 1.80 1a4sC1 PRO 384 HD2 -0.11 0.08 0.24 -0.04 3.68 3.85 1a4sC1 PRO 384 HD3 -0.09 0.20 0.23 -0.04 3.65 3.96 1a4sC1 CYS 385 H 0.11 0.63 0.27 -0.55 8.50 8.95 1a4sC1 CYS 385 HA 0.01 0.31 0.80 -0.75 4.58 4.94 1a4sC1 CYS 385 HB2 0.04 -0.09 0.06 -0.04 2.97 2.95 1a4sC1 CYS 385 HB3 0.08 0.04 0.22 -0.04 2.97 3.26 1a4sC1 VAL 386 H 0.04 0.39 0.21 -0.55 8.24 8.32 1a4sC1 VAL 386 HA 0.09 0.20 1.05 -0.75 4.13 4.71 1a4sC1 VAL 386 HB 0.03 -0.07 0.06 -0.04 2.12 2.10 1a4sC1 VAL 386 HG13 0.03 -0.01 -0.15 -0.04 0.97 0.80 1a4sC1 VAL 386 HG23 0.11 0.00 -0.27 -0.04 0.95 0.75 1a4sC1 LEU 387 H 0.03 0.82 0.36 -0.55 8.37 9.03 1a4sC1 LEU 387 HA 0.02 0.22 1.10 -0.75 4.35 4.93 1a4sC1 LEU 387 HB2 0.01 -0.02 0.08 -0.04 1.64 1.67 1a4sC1 LEU 387 HB3 0.01 -0.01 -0.03 -0.04 1.64 1.58 1a4sC1 LEU 387 HG 0.03 0.01 -0.25 -0.04 1.64 1.39 1a4sC1 LEU 387 HD13 0.03 -0.01 -0.15 -0.04 0.93 0.76 1a4sC1 LEU 387 HD23 0.03 0.01 -0.20 -0.04 0.89 0.68 1a4sC1 ASP 388 H 0.01 0.73 0.38 -0.55 8.40 8.98 1a4sC1 ASP 388 HA 0.01 0.20 1.02 -0.75 4.63 5.11 1a4sC1 ASP 388 HB2 0.01 0.04 -0.04 -0.04 2.71 2.68 1a4sC1 ASP 388 HB3 0.01 0.00 -0.17 -0.04 2.70 2.50 1a4sC1 ASN 389 H 0.01 0.11 0.20 -0.55 8.53 8.31 1a4sC1 ASN 389 HA 0.01 0.00 0.42 -0.75 4.76 4.44 1a4sC1 ASN 389 HB2 0.01 -0.07 -0.30 -0.04 2.88 2.48 1a4sC1 ASN 389 HB3 0.01 0.15 0.38 -0.04 2.79 3.29 1a4sC1 ASN 389 HD21 0.01 -0.06 0.05 -0.04 7.03 6.99 1a4sC1 ASN 389 HD22 0.01 0.13 0.10 -0.04 7.74 7.94 1a4sC1 CYS 390 H 0.00 0.12 0.01 -0.55 8.50 8.09 1a4sC1 CYS 390 HA 0.01 0.15 0.54 -0.75 4.58 4.52 1a4sC1 CYS 390 HB2 -0.03 0.11 -0.07 -0.04 2.97 2.95 1a4sC1 CYS 390 HB3 -0.02 0.00 -0.08 -0.04 2.97 2.83 1a4sC1 ARG 391 H 0.02 0.18 0.14 -0.55 8.46 8.25 1a4sC1 ARG 391 HA 0.03 0.23 0.77 -0.75 4.34 4.62 1a4sC1 ARG 391 HB2 0.03 0.04 -0.03 -0.04 1.90 1.90 1a4sC1 ARG 391 HB3 0.04 -0.18 -0.16 -0.04 1.80 1.45 1a4sC1 ARG 391 HG2 0.03 -0.04 0.04 -0.04 1.67 1.66 1a4sC1 ARG 391 HG3 0.03 0.18 -0.27 -0.04 1.67 1.57 1a4sC1 ARG 391 HD2 0.02 -0.01 -0.04 -0.04 3.22 3.16 1a4sC1 ARG 391 HD3 0.02 0.11 -0.10 -0.04 3.22 3.22 1a4sC1 ASP 392 H 0.06 0.17 0.12 -0.55 8.40 8.20 1a4sC1 ASP 392 HA 0.07 0.14 0.04 -0.75 4.63 4.12 1a4sC1 ASP 392 HB2 0.06 -0.06 0.14 -0.04 2.71 2.81 1a4sC1 ASP 392 HB3 0.08 0.12 0.08 -0.04 2.70 2.94 1a4sC1 ASP 393 H 0.04 -0.02 -0.29 -0.55 8.40 7.59 1a4sC1 ASP 393 HA 0.04 0.22 0.62 -0.75 4.63 4.76 1a4sC1 ASP 393 HB2 0.03 0.02 0.12 -0.04 2.71 2.84 1a4sC1 ASP 393 HB3 0.03 -0.04 0.03 -0.04 2.70 2.69 1a4sC1 MET 394 H 0.04 0.53 -0.10 -0.55 8.47 8.40 1a4sC1 MET 394 HA 0.05 0.09 0.57 -0.75 4.52 4.47 1a4sC1 MET 394 HB2 0.03 0.14 0.16 -0.04 2.15 2.43 1a4sC1 MET 394 HB3 0.05 -0.14 0.01 -0.04 2.03 1.91 1a4sC1 MET 394 HG2 0.03 0.10 0.05 -0.04 2.63 2.77 1a4sC1 MET 394 HG3 0.03 -0.05 0.04 -0.04 2.56 2.55 1a4sC1 MET 394 HE3 0.02 0.13 -0.17 -0.04 2.10 2.05 1a4sC1 THR 395 H 0.07 0.17 0.18 -0.55 8.28 8.15 1a4sC1 THR 395 HA 0.10 0.10 0.32 -0.75 4.39 4.16 1a4sC1 THR 395 HB 0.13 -0.01 0.13 -0.04 4.32 4.53 1a4sC1 THR 395 HG23 0.22 0.01 -0.02 -0.04 1.22 1.39 1a4sC1 CYS 396 H 0.10 0.03 -0.19 -0.55 8.50 7.89 1a4sC1 CYS 396 HA 0.05 0.15 0.28 -0.75 4.58 4.30 1a4sC1 CYS 396 HB2 0.03 0.08 -0.01 -0.04 2.97 3.02 1a4sC1 CYS 396 HB3 0.12 0.01 0.02 -0.04 2.97 3.08 1a4sC1 VAL 397 H 0.04 0.10 -0.35 -0.55 8.24 7.48 1a4sC1 VAL 397 HA -0.01 0.15 0.70 -0.75 4.13 4.22 1a4sC1 VAL 397 HB 0.03 0.17 -0.05 -0.04 2.12 2.24 1a4sC1 VAL 397 HG13 0.01 -0.03 -0.18 -0.04 0.97 0.73 1a4sC1 VAL 397 HG23 -0.01 -0.07 -0.14 -0.04 0.95 0.69 1a4sC1 LYS 398 H 0.07 0.28 -0.14 -0.55 8.42 8.08 1a4sC1 LYS 398 HA 0.11 0.16 0.74 -0.75 4.32 4.57 1a4sC1 LYS 398 HB2 0.09 -0.00 0.03 -0.04 1.87 1.95 1a4sC1 LYS 398 HB3 0.09 -0.12 -0.03 -0.04 1.79 1.69 1a4sC1 LYS 398 HG2 0.07 -0.01 0.02 -0.04 1.46 1.50 1a4sC1 LYS 398 HG3 0.07 0.09 -0.10 -0.04 1.46 1.48 1a4sC1 LYS 398 HD2 0.05 0.01 -0.07 -0.04 1.69 1.63 1a4sC1 LYS 398 HD3 0.06 -0.07 -0.14 -0.04 1.68 1.49 1a4sC1 LYS 398 HE2 0.04 -0.07 -0.01 -0.04 2.99 2.91 1a4sC1 LYS 398 HE3 0.05 0.03 0.02 -0.04 2.99 3.04 1a4sC1 GLU 399 H 0.09 0.50 0.07 -0.55 8.60 8.71 1a4sC1 GLU 399 HA 0.23 0.08 0.85 -0.75 4.29 4.70 1a4sC1 GLU 399 HB2 0.10 0.01 -0.12 -0.04 2.09 2.05 1a4sC1 GLU 399 HB3 0.20 -0.05 -0.02 -0.04 1.99 2.09 1a4sC1 GLU 399 HG2 0.15 -0.06 0.01 -0.04 2.34 2.41 1a4sC1 GLU 399 HG3 0.27 -0.06 0.04 -0.04 2.34 2.55 1a4sC1 GLU 400 H 0.16 0.03 0.15 -0.55 8.60 8.39 1a4sC1 GLU 400 HA -0.11 0.15 0.53 -0.75 4.29 4.11 1a4sC1 GLU 400 HB2 -0.32 0.18 0.20 -0.04 2.09 2.11 1a4sC1 GLU 400 HB3 -0.00 -0.12 0.19 -0.04 1.99 2.02 1a4sC1 GLU 400 HG2 0.10 -0.02 -0.29 -0.04 2.34 2.09 1a4sC1 GLU 400 HG3 0.05 0.07 0.08 -0.04 2.34 2.49 1a4sC1 ILE 401 H -0.15 0.18 0.29 -0.55 8.25 8.02 1a4sC1 ILE 401 HA -0.65 0.11 0.50 -0.75 4.18 3.38 1a4sC1 ILE 401 HB -0.16 0.01 0.15 -0.04 1.89 1.85 1a4sC1 ILE 401 HG12 -1.05 -0.06 -0.08 -0.04 1.49 0.26 1a4sC1 ILE 401 HG13 -0.31 0.19 0.15 -0.04 1.21 1.20 1a4sC1 ILE 401 HG23 -0.17 -0.02 -0.14 -0.04 0.93 0.56 1a4sC1 ILE 401 HD13 -0.15 0.01 0.01 -0.04 0.88 0.71 1a4sC1 PHE 402 H 0.04 0.12 0.17 -0.55 8.34 8.13 1a4sC1 PHE 402 HA -0.00 0.11 0.31 -0.75 4.62 4.28 1a4sC1 PHE 402 HB2 0.03 -0.03 -0.52 -0.04 3.15 2.59 1a4sC1 PHE 402 HB3 0.14 0.04 0.17 -0.04 3.06 3.37 1a4sC1 PHE 402 HD2 0.15 0.03 -0.02 -0.04 7.28 7.40 1a4sC1 PHE 402 HE2 -0.54 -0.04 -0.17 -0.04 7.38 6.59 1a4sC1 PHE 402 HZ -0.30 -0.07 -0.20 -0.04 7.32 6.72 1a4sC1 GLY 403 H 0.00 0.11 -0.02 -0.55 8.43 7.98 1a4sC1 GLY 403 HA2 0.04 0.23 0.53 -0.51 4.01 4.30 1a4sC1 GLY 403 HA3 0.07 -0.03 0.18 -0.51 4.01 3.72 1a4sC1 PRO 404 HA 0.18 0.24 0.56 -0.51 4.44 4.91 1a4sC1 PRO 404 HB2 0.18 -0.12 0.14 -0.04 2.28 2.45 1a4sC1 PRO 404 HB3 0.23 -0.01 -0.17 -0.04 2.02 2.02 1a4sC1 PRO 404 HG2 0.06 -0.02 0.00 -0.04 2.03 2.04 1a4sC1 PRO 404 HG3 0.05 0.05 -0.05 -0.04 2.03 2.04 1a4sC1 PRO 404 HD2 0.07 0.03 0.04 -0.04 3.68 3.78 1a4sC1 PRO 404 HD3 0.06 0.41 0.19 -0.04 3.65 4.26 1a4sC1 VAL 405 H 0.02 0.46 0.15 -0.55 8.24 8.32 1a4sC1 VAL 405 HA 0.11 0.21 0.85 -0.75 4.13 4.54 1a4sC1 VAL 405 HB -0.01 -0.01 0.08 -0.04 2.12 2.13 1a4sC1 VAL 405 HG13 0.02 -0.02 -0.23 -0.04 0.97 0.71 1a4sC1 VAL 405 HG23 0.06 -0.02 -0.31 -0.04 0.95 0.64 1a4sC1 MET 406 H 0.09 0.64 0.22 -0.55 8.47 8.88 1a4sC1 MET 406 HA -0.12 0.19 0.80 -0.75 4.52 4.64 1a4sC1 MET 406 HB2 -0.24 0.01 0.01 -0.04 2.15 1.89 1a4sC1 MET 406 HB3 0.03 -0.08 0.17 -0.04 2.03 2.10 1a4sC1 MET 406 HG2 -0.04 0.01 -0.29 -0.04 2.63 2.27 1a4sC1 MET 406 HG3 -0.15 0.12 -0.07 -0.04 2.56 2.41 1a4sC1 MET 406 HE3 -0.14 0.04 -0.23 -0.04 2.10 1.73 1a4sC1 SER 407 H -0.09 0.64 0.31 -0.55 8.46 8.77 1a4sC1 SER 407 HA -0.03 0.10 1.06 -0.75 4.49 4.86 1a4sC1 SER 407 HB2 -0.09 0.22 0.25 -0.04 3.95 4.28 1a4sC1 SER 407 HB3 -0.07 -0.12 -0.08 -0.04 3.93 3.62 1a4sC1 VAL 408 H -0.03 0.46 0.23 -0.55 8.24 8.34 1a4sC1 VAL 408 HA -0.10 0.26 0.92 -0.75 4.13 4.46 1a4sC1 VAL 408 HB 0.04 0.03 0.17 -0.04 2.12 2.31 1a4sC1 VAL 408 HG13 0.07 -0.02 -0.10 -0.04 0.97 0.88 1a4sC1 VAL 408 HG23 0.10 0.01 -0.17 -0.04 0.95 0.85 1a4sC1 LEU 409 H -0.13 0.68 0.37 -0.55 8.37 8.74 1a4sC1 LEU 409 HA -0.02 0.11 0.95 -0.75 4.35 4.63 1a4sC1 LEU 409 HB2 -0.23 -0.04 -0.08 -0.04 1.64 1.25 1a4sC1 LEU 409 HB3 0.03 0.06 -0.01 -0.04 1.64 1.68 1a4sC1 LEU 409 HG -0.11 0.02 -0.50 -0.04 1.64 1.01 1a4sC1 LEU 409 HD13 -0.55 0.03 -0.28 -0.04 0.93 0.09 1a4sC1 LEU 409 HD23 0.00 0.02 -0.25 -0.04 0.89 0.62 1a4sC1 PRO 410 HA -0.01 0.30 0.64 -0.51 4.44 4.87 1a4sC1 PRO 410 HB2 -0.00 -0.04 0.01 -0.04 2.28 2.20 1a4sC1 PRO 410 HB3 -0.01 0.02 0.14 -0.04 2.02 2.12 1a4sC1 PRO 410 HG2 0.05 0.01 0.09 -0.04 2.03 2.14 1a4sC1 PRO 410 HG3 0.02 0.05 0.11 -0.04 2.03 2.17 1a4sC1 PRO 410 HD2 0.04 0.16 0.29 -0.04 3.68 4.13 1a4sC1 PRO 410 HD3 0.02 0.12 0.24 -0.04 3.65 3.99 1a4sC1 PHE 411 H -0.21 0.33 0.31 -0.55 8.34 8.22 1a4sC1 PHE 411 HA 0.02 0.21 0.66 -0.75 4.62 4.75 1a4sC1 PHE 411 HB2 -0.05 -0.08 0.07 -0.04 3.15 3.05 1a4sC1 PHE 411 HB3 0.05 0.18 -0.22 -0.04 3.06 3.03 1a4sC1 PHE 411 HD2 -0.04 -0.03 -0.45 -0.04 7.28 6.72 1a4sC1 PHE 411 HE2 -0.24 0.05 -0.34 -0.04 7.38 6.81 1a4sC1 PHE 411 HZ -1.38 -0.06 -0.21 -0.04 7.32 5.63 1a4sC1 ASP 412 H 0.19 0.12 0.18 -0.55 8.40 8.34 1a4sC1 ASP 412 HA -0.08 0.15 1.14 -0.75 4.63 5.09 1a4sC1 ASP 412 HB2 0.06 0.01 0.14 -0.04 2.71 2.88 1a4sC1 ASP 412 HB3 0.03 0.03 0.09 -0.04 2.70 2.80 1a4sC1 THR 413 H 0.22 0.10 0.20 -0.55 8.28 8.25 1a4sC1 THR 413 HA 0.22 0.32 1.14 -0.75 4.39 5.33 1a4sC1 THR 413 HB 0.10 -0.05 0.08 -0.04 4.32 4.41 1a4sC1 THR 413 HG23 0.07 0.05 -0.12 -0.04 1.22 1.18 1a4sC1 GLU 414 H 0.20 0.20 0.16 -0.55 8.60 8.61 1a4sC1 GLU 414 HA 0.20 0.09 0.16 -0.75 4.29 3.99 1a4sC1 GLU 414 HB2 0.23 -0.00 0.10 -0.04 2.09 2.38 1a4sC1 GLU 414 HB3 0.09 -0.01 0.17 -0.04 1.99 2.20 1a4sC1 GLU 414 HG2 0.04 0.07 -0.19 -0.04 2.34 2.22 1a4sC1 GLU 414 HG3 0.13 0.03 -0.00 -0.04 2.34 2.46 1a4sC1 GLU 415 H 0.05 0.05 -0.01 -0.55 8.60 8.14 1a4sC1 GLU 415 HA -0.01 0.15 0.29 -0.75 4.29 3.97 1a4sC1 GLU 415 HB2 0.01 0.03 0.08 -0.04 2.09 2.17 1a4sC1 GLU 415 HB3 0.02 -0.09 0.06 -0.04 1.99 1.95 1a4sC1 GLU 415 HG2 0.00 0.02 -0.23 -0.04 2.34 2.10 1a4sC1 GLU 415 HG3 -0.00 0.06 0.01 -0.04 2.34 2.37 1a4sC1 GLU 416 H 0.02 -0.06 -0.29 -0.55 8.60 7.73 1a4sC1 GLU 416 HA -0.02 0.13 0.60 -0.75 4.29 4.25 1a4sC1 GLU 416 HB2 0.04 -0.01 0.13 -0.04 2.09 2.20 1a4sC1 GLU 416 HB3 0.06 -0.05 0.21 -0.04 1.99 2.17 1a4sC1 GLU 416 HG2 -0.01 0.08 -0.22 -0.04 2.34 2.14 1a4sC1 GLU 416 HG3 0.03 0.06 0.04 -0.04 2.34 2.43 1a4sC1 VAL 417 H -0.17 0.54 0.04 -0.55 8.24 8.09 1a4sC1 VAL 417 HA -0.43 0.03 0.23 -0.75 4.13 3.20 1a4sC1 VAL 417 HB -0.68 0.09 -0.49 -0.04 2.12 1.01 1a4sC1 VAL 417 HG13 -1.20 -0.01 -0.08 -0.04 0.97 -0.37 1a4sC1 VAL 417 HG23 -0.89 0.02 -0.11 -0.04 0.95 -0.07 1a4sC1 LEU 418 H -0.17 0.58 -0.11 -0.55 8.37 8.12 1a4sC1 LEU 418 HA -0.16 0.06 0.60 -0.75 4.35 4.09 1a4sC1 LEU 418 HB2 -0.06 0.05 0.12 -0.04 1.64 1.71 1a4sC1 LEU 418 HB3 -0.05 0.07 0.02 -0.04 1.64 1.64 1a4sC1 LEU 418 HG -0.06 -0.11 0.00 -0.04 1.64 1.43 1a4sC1 LEU 418 HD13 -0.00 -0.03 -0.10 -0.04 0.93 0.75 1a4sC1 LEU 418 HD23 -0.04 0.04 -0.08 -0.04 0.89 0.76 1a4sC1 GLN 419 H -0.10 0.38 -0.23 -0.55 8.47 7.98 1a4sC1 GLN 419 HA -0.04 0.08 0.16 -0.75 4.36 3.80 1a4sC1 GLN 419 HB2 -0.02 -0.02 0.04 -0.04 2.15 2.11 1a4sC1 GLN 419 HB3 -0.03 -0.01 0.10 -0.04 2.02 2.04 1a4sC1 GLN 419 HG2 -0.02 -0.11 0.09 -0.04 2.40 2.31 1a4sC1 GLN 419 HG3 -0.06 0.34 0.20 -0.04 2.39 2.83 1a4sC1 GLN 419 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.89 1a4sC1 GLN 419 HE22 -0.01 -0.08 0.02 -0.04 7.69 7.59 1a4sC1 ARG 420 H -0.16 0.29 -0.08 -0.55 8.46 7.95 1a4sC1 ARG 420 HA -0.02 0.10 0.69 -0.75 4.34 4.36 1a4sC1 ARG 420 HB2 -0.31 -0.00 0.14 -0.04 1.90 1.68 1a4sC1 ARG 420 HB3 0.05 0.01 0.08 -0.04 1.80 1.90 1a4sC1 ARG 420 HG2 0.02 -0.01 0.04 -0.04 1.67 1.69 1a4sC1 ARG 420 HG3 -0.05 0.03 0.04 -0.04 1.67 1.65 1a4sC1 ARG 420 HD2 0.03 -0.08 -0.01 -0.04 3.22 3.11 1a4sC1 ARG 420 HD3 -0.06 -0.07 -0.09 -0.04 3.22 2.96 1a4sC1 ALA 421 H -0.34 0.58 -0.07 -0.55 8.40 8.02 1a4sC1 ALA 421 HA 0.02 0.05 0.29 -0.75 4.34 3.95 1a4sC1 ALA 421 HB3 -0.20 -0.02 0.10 -0.04 1.41 1.25 1a4sC1 ASN 422 H -0.05 0.34 -0.26 -0.55 8.53 8.01 1a4sC1 ASN 422 HA 0.02 0.13 0.43 -0.75 4.76 4.59 1a4sC1 ASN 422 HB2 -0.01 0.04 0.08 -0.04 2.88 2.94 1a4sC1 ASN 422 HB3 0.01 -0.04 0.15 -0.04 2.79 2.87 1a4sC1 ASN 422 HD21 -0.01 0.36 0.14 -0.04 7.03 7.48 1a4sC1 ASN 422 HD22 -0.02 -0.10 -0.02 -0.04 7.74 7.56 1a4sC1 ASN 423 H 0.01 0.26 -0.47 -0.55 8.53 7.79 1a4sC1 ASN 423 HA 0.02 0.03 0.73 -0.75 4.76 4.78 1a4sC1 ASN 423 HB2 0.01 0.19 0.24 -0.04 2.88 3.28 1a4sC1 ASN 423 HB3 0.04 0.04 0.28 -0.04 2.79 3.11 1a4sC1 ASN 423 HD21 0.02 -0.07 0.03 -0.04 7.03 6.97 1a4sC1 ASN 423 HD22 0.03 -0.04 0.07 -0.04 7.74 7.75 1a4sC1 THR 424 H 0.04 0.71 0.02 -0.55 8.28 8.50 1a4sC1 THR 424 HA 0.04 0.05 0.61 -0.75 4.39 4.34 1a4sC1 THR 424 HB 0.12 0.18 -0.12 -0.04 4.32 4.46 1a4sC1 THR 424 HG23 0.12 0.08 -0.17 -0.04 1.22 1.21 1a4sC1 THR 425 H -0.09 0.11 0.20 -0.55 8.28 7.95 1a4sC1 THR 425 HA -0.02 0.16 0.46 -0.75 4.39 4.24 1a4sC1 THR 425 HB -0.09 0.01 0.07 -0.04 4.32 4.26 1a4sC1 THR 425 HG23 -0.35 -0.00 -0.01 -0.04 1.22 0.82 1a4sC1 PHE 426 H 0.02 0.01 -0.03 -0.55 8.34 7.78 1a4sC1 PHE 426 HA 0.03 0.04 0.59 -0.75 4.62 4.53 1a4sC1 PHE 426 HB2 0.04 0.13 0.00 -0.04 3.15 3.29 1a4sC1 PHE 426 HB3 0.04 -0.17 0.11 -0.04 3.06 3.00 1a4sC1 PHE 426 HD2 0.03 0.13 -0.06 -0.04 7.28 7.34 1a4sC1 PHE 426 HE2 0.02 0.06 -0.01 -0.04 7.38 7.42 1a4sC1 PHE 426 HZ 0.03 -0.08 0.04 -0.04 7.32 7.26 1a4sC1 GLY 427 H 0.21 0.06 0.15 -0.55 8.43 8.31 1a4sC1 GLY 427 HA2 0.09 0.23 0.48 -0.51 4.01 4.30 1a4sC1 GLY 427 HA3 0.13 0.11 0.40 -0.51 4.01 4.14 1a4sC1 LEU 428 H 0.07 0.05 0.20 -0.55 8.37 8.14 1a4sC1 LEU 428 HA -0.01 0.11 0.78 -0.75 4.35 4.47 1a4sC1 LEU 428 HB2 0.03 0.15 0.00 -0.04 1.64 1.79 1a4sC1 LEU 428 HB3 0.05 -0.08 0.03 -0.04 1.64 1.59 1a4sC1 LEU 428 HG 0.15 -0.03 -0.38 -0.04 1.64 1.34 1a4sC1 LEU 428 HD13 -0.16 0.04 -0.16 -0.04 0.93 0.61 1a4sC1 LEU 428 HD23 0.15 0.06 -0.33 -0.04 0.89 0.72 1a4sC1 ALA 429 H 0.05 0.07 0.12 -0.55 8.40 8.09 1a4sC1 ALA 429 HA -0.08 0.22 0.66 -0.75 4.34 4.39 1a4sC1 ALA 429 HB3 0.08 0.01 0.05 -0.04 1.41 1.50 1a4sC1 SER 430 H -0.07 0.32 0.27 -0.55 8.46 8.43 1a4sC1 SER 430 HA 0.17 0.11 0.52 -0.75 4.49 4.54 1a4sC1 SER 430 HB2 0.05 -0.01 0.19 -0.04 3.95 4.14 1a4sC1 SER 430 HB3 0.02 0.11 -0.00 -0.04 3.93 4.02 1a4sC1 GLY 431 H 0.20 0.62 0.46 -0.55 8.43 9.16 1a4sC1 GLY 431 HA2 0.11 0.14 0.84 -0.51 4.01 4.60 1a4sC1 GLY 431 HA3 0.40 -0.00 0.35 -0.51 4.01 4.25 1a4sC1 VAL 432 H 0.00 0.58 0.37 -0.55 8.24 8.64 1a4sC1 VAL 432 HA 0.19 0.25 1.05 -0.75 4.13 4.86 1a4sC1 VAL 432 HB 0.09 0.09 -0.19 -0.04 2.12 2.07 1a4sC1 VAL 432 HG13 -0.04 0.01 0.00 -0.04 0.97 0.91 1a4sC1 VAL 432 HG23 0.23 -0.04 -0.18 -0.04 0.95 0.92 1a4sC1 PHE 433 H 0.37 0.89 0.43 -0.55 8.34 9.48 1a4sC1 PHE 433 HA 0.09 0.13 1.07 -0.75 4.62 5.16 1a4sC1 PHE 433 HB2 0.09 0.02 0.24 -0.04 3.15 3.46 1a4sC1 PHE 433 HB3 0.09 -0.09 0.03 -0.04 3.06 3.05 1a4sC1 PHE 433 HD2 0.08 -0.02 -0.15 -0.04 7.28 7.15 1a4sC1 PHE 433 HE2 0.09 0.08 -0.32 -0.04 7.38 7.19 1a4sC1 PHE 433 HZ 0.07 0.00 -0.28 -0.04 7.32 7.07 1a4sC1 THR 434 H 0.07 0.45 0.15 -0.55 8.28 8.41 1a4sC1 THR 434 HA 0.15 0.01 0.32 -0.75 4.39 4.13 1a4sC1 THR 434 HB 0.13 0.12 -0.22 -0.04 4.32 4.31 1a4sC1 THR 434 HG23 -0.08 0.03 -0.33 -0.04 1.22 0.80 1a4sC1 ARG 435 H 0.04 0.10 -0.01 -0.55 8.46 8.04 1a4sC1 ARG 435 HA 0.01 0.25 0.88 -0.75 4.34 4.73 1a4sC1 ARG 435 HB2 0.03 0.05 0.07 -0.04 1.90 2.01 1a4sC1 ARG 435 HB3 0.02 0.01 -0.03 -0.04 1.80 1.75 1a4sC1 ARG 435 HG2 0.06 -0.15 -0.13 -0.04 1.67 1.41 1a4sC1 ARG 435 HG3 0.04 0.10 -0.02 -0.04 1.67 1.76 1a4sC1 ARG 435 HD2 0.03 0.02 0.01 -0.04 3.22 3.24 1a4sC1 ARG 435 HD3 0.02 -0.01 0.08 -0.04 3.22 3.27 1a4sC1 ASP 436 H -0.03 -0.03 0.02 -0.55 8.40 7.82 1a4sC1 ASP 436 HA -0.02 0.13 0.65 -0.75 4.63 4.64 1a4sC1 ASP 436 HB2 -0.04 0.07 0.13 -0.04 2.71 2.83 1a4sC1 ASP 436 HB3 -0.09 -0.08 0.10 -0.04 2.70 2.60 1a4sC1 ILE 437 H -0.01 0.21 0.18 -0.55 8.25 8.08 1a4sC1 ILE 437 HA -0.05 0.14 0.32 -0.75 4.18 3.84 1a4sC1 ILE 437 HB 0.02 0.09 0.14 -0.04 1.89 2.10 1a4sC1 ILE 437 HG12 0.15 -0.01 -0.27 -0.04 1.49 1.32 1a4sC1 ILE 437 HG13 0.20 0.01 0.03 -0.04 1.21 1.40 1a4sC1 ILE 437 HG23 0.02 -0.01 0.10 -0.04 0.93 1.00 1a4sC1 ILE 437 HD13 0.07 0.02 -0.01 -0.04 0.88 0.92 1a4sC1 SER 438 H 0.00 0.09 -0.08 -0.55 8.46 7.93 1a4sC1 SER 438 HA 0.06 0.15 0.35 -0.75 4.49 4.30 1a4sC1 SER 438 HB2 -0.02 -0.05 0.00 -0.04 3.95 3.84 1a4sC1 SER 438 HB3 -0.00 0.07 -0.04 -0.04 3.93 3.92 1a4sC1 ARG 439 H -0.07 0.02 -0.30 -0.55 8.46 7.56 1a4sC1 ARG 439 HA -0.11 0.07 0.40 -0.75 4.34 3.94 1a4sC1 ARG 439 HB2 -0.18 -0.03 0.05 -0.04 1.90 1.69 1a4sC1 ARG 439 HB3 -0.19 0.04 0.00 -0.04 1.80 1.61 1a4sC1 ARG 439 HG2 -0.45 0.05 -0.28 -0.04 1.67 0.95 1a4sC1 ARG 439 HG3 -0.34 0.01 0.02 -0.04 1.67 1.33 1a4sC1 ARG 439 HD2 -1.99 0.01 -0.05 -0.04 3.22 1.14 1a4sC1 ARG 439 HD3 -0.52 -0.00 -0.01 -0.04 3.22 2.65 1a4sC1 ALA 440 H -0.13 0.49 -0.28 -0.55 8.40 7.94 1a4sC1 ALA 440 HA -0.12 -0.00 0.31 -0.75 4.34 3.78 1a4sC1 ALA 440 HB3 -0.26 0.04 -0.03 -0.04 1.41 1.12 1a4sC1 HIS 441 H -0.16 0.41 -0.09 -0.55 8.41 8.03 1a4sC1 HIS 441 HA -0.03 0.09 0.42 -0.75 4.63 4.35 1a4sC1 HIS 441 HB2 -0.03 0.01 0.04 -0.04 3.26 3.24 1a4sC1 HIS 441 HB3 -0.02 0.02 -0.02 -0.04 3.20 3.14 1a4sC1 HIS 441 HD2 -0.02 0.02 -0.02 -0.04 6.97 6.90 1a4sC1 HIS 441 HE1 -0.02 0.02 -0.03 -0.04 7.75 7.68 1a4sC1 ARG 442 H 0.01 0.49 -0.27 -0.55 8.46 8.13 1a4sC1 ARG 442 HA 0.02 0.08 0.43 -0.75 4.34 4.11 1a4sC1 ARG 442 HB2 -0.00 -0.02 0.05 -0.04 1.90 1.89 1a4sC1 ARG 442 HB3 -0.03 0.00 0.12 -0.04 1.80 1.85 1a4sC1 ARG 442 HG2 -0.02 -0.00 -0.30 -0.04 1.67 1.31 1a4sC1 ARG 442 HG3 -0.01 0.03 -0.04 -0.04 1.67 1.61 1a4sC1 ARG 442 HD2 -0.01 -0.00 -0.07 -0.04 3.22 3.10 1a4sC1 ARG 442 HD3 -0.01 -0.01 -0.06 -0.04 3.22 3.09 1a4sC1 VAL 443 H -0.04 0.59 -0.06 -0.55 8.24 8.18 1a4sC1 VAL 443 HA -0.01 0.02 0.47 -0.75 4.13 3.85 1a4sC1 VAL 443 HB -0.02 0.17 0.14 -0.04 2.12 2.37 1a4sC1 VAL 443 HG13 0.07 -0.00 -0.16 -0.04 0.97 0.84 1a4sC1 VAL 443 HG23 0.00 -0.05 -0.00 -0.04 0.95 0.86 1a4sC1 ALA 444 H -0.02 0.41 -0.25 -0.55 8.40 7.99 1a4sC1 ALA 444 HA -0.03 0.00 0.16 -0.75 4.34 3.72 1a4sC1 ALA 444 HB3 -0.02 0.01 -0.01 -0.04 1.41 1.34 1a4sC1 ALA 445 H 0.01 0.33 -0.34 -0.55 8.40 7.86 1a4sC1 ALA 445 HA 0.01 0.08 0.54 -0.75 4.34 4.21 1a4sC1 ALA 445 HB3 0.01 -0.01 0.07 -0.04 1.41 1.44 1a4sC1 ASN 446 H -0.00 0.36 -0.24 -0.55 8.53 8.11 1a4sC1 ASN 446 HA 0.01 0.11 0.68 -0.75 4.76 4.80 1a4sC1 ASN 446 HB2 -0.01 -0.00 0.05 -0.04 2.88 2.88 1a4sC1 ASN 446 HB3 -0.01 -0.09 0.06 -0.04 2.79 2.72 1a4sC1 ASN 446 HD21 -0.00 -0.10 -0.07 -0.04 7.03 6.82 1a4sC1 ASN 446 HD22 -0.01 -0.10 -0.11 -0.04 7.74 7.48 1a4sC1 LEU 447 H -0.02 0.29 -0.33 -0.55 8.37 7.76 1a4sC1 LEU 447 HA -0.02 -0.02 0.56 -0.75 4.35 4.12 1a4sC1 LEU 447 HB2 -0.03 0.16 0.08 -0.04 1.64 1.81 1a4sC1 LEU 447 HB3 -0.05 0.02 -0.13 -0.04 1.64 1.44 1a4sC1 LEU 447 HG -0.01 0.03 -0.08 -0.04 1.64 1.53 1a4sC1 LEU 447 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.79 1a4sC1 LEU 447 HD23 0.00 -0.01 -0.21 -0.04 0.89 0.63 1a4sC1 GLU 448 H 0.00 0.12 0.05 -0.55 8.60 8.23 1a4sC1 GLU 448 HA 0.08 0.17 0.62 -0.75 4.29 4.40 1a4sC1 GLU 448 HB2 0.06 0.02 0.25 -0.04 2.09 2.38 1a4sC1 GLU 448 HB3 0.14 -0.04 0.13 -0.04 1.99 2.19 1a4sC1 GLU 448 HG2 0.09 -0.01 -0.04 -0.04 2.34 2.34 1a4sC1 GLU 448 HG3 0.04 0.09 -0.08 -0.04 2.34 2.35 1a4sC1 ALA 449 H -0.34 0.51 -0.02 -0.55 8.40 8.00 1a4sC1 ALA 449 HA -0.25 0.17 0.66 -0.75 4.34 4.16 1a4sC1 ALA 449 HB3 -0.12 -0.01 -0.52 -0.04 1.41 0.72 1a4sC1 GLY 450 H -0.28 0.37 0.21 -0.55 8.43 8.18 1a4sC1 GLY 450 HA2 -0.51 -0.01 0.35 -0.51 4.01 3.33 1a4sC1 GLY 450 HA3 -0.18 0.36 0.40 -0.51 4.01 4.08 1a4sC1 THR 451 H -0.21 0.20 -0.17 -0.55 8.28 7.55 1a4sC1 THR 451 HA -0.21 0.19 0.91 -0.75 4.39 4.52 1a4sC1 THR 451 HB -0.18 -0.07 0.12 -0.04 4.32 4.14 1a4sC1 THR 451 HG23 -0.70 -0.03 -0.18 -0.04 1.22 0.26 1a4sC1 CYS 452 H -0.26 0.24 0.07 -0.55 8.50 8.00 1a4sC1 CYS 452 HA -0.25 0.23 0.67 -0.75 4.58 4.47 1a4sC1 CYS 452 HB2 -0.13 0.16 -0.18 -0.04 2.97 2.78 1a4sC1 CYS 452 HB3 -0.12 -0.03 -0.01 -0.04 2.97 2.77 1a4sC1 TYR 453 H -0.21 0.51 0.26 -0.55 8.29 8.30 1a4sC1 TYR 453 HA -0.15 0.16 0.83 -0.75 4.56 4.65 1a4sC1 TYR 453 HB2 -0.24 0.04 0.15 -0.04 3.06 2.97 1a4sC1 TYR 453 HB3 -0.18 -0.05 -0.29 -0.04 2.98 2.41 1a4sC1 TYR 453 HD2 -0.67 0.11 -0.01 -0.04 7.15 6.54 1a4sC1 TYR 453 HE2 -0.39 0.21 -0.02 -0.04 6.85 6.61 1a4sC1 ILE 454 H -0.04 0.23 0.08 -0.55 8.25 7.96 1a4sC1 ILE 454 HA -0.15 0.19 0.97 -0.75 4.18 4.44 1a4sC1 ILE 454 HB -0.09 0.01 0.15 -0.04 1.89 1.91 1a4sC1 ILE 454 HG12 -0.12 0.02 -0.09 -0.04 1.49 1.26 1a4sC1 ILE 454 HG13 -0.09 0.02 -0.30 -0.04 1.21 0.80 1a4sC1 ILE 454 HG23 -0.16 -0.02 -0.06 -0.04 0.93 0.66 1a4sC1 ILE 454 HD13 -0.17 -0.00 -0.13 -0.04 0.88 0.54 1a4sC1 ASN 455 H -0.57 0.59 0.32 -0.55 8.53 8.33 1a4sC1 ASN 455 HA -1.32 -0.07 0.35 -0.75 4.76 2.96 1a4sC1 ASN 455 HB2 -0.15 0.17 -0.39 -0.04 2.88 2.46 1a4sC1 ASN 455 HB3 -0.09 -0.04 0.19 -0.04 2.79 2.81 1a4sC1 ASN 455 HD21 -0.03 0.37 0.14 -0.04 7.03 7.47 1a4sC1 ASN 455 HD22 -0.07 0.01 -0.02 -0.04 7.74 7.63 1a4sC1 THR 456 H -0.41 0.31 -0.24 -0.55 8.28 7.39 1a4sC1 THR 456 HA 0.16 0.08 0.37 -0.75 4.39 4.25 1a4sC1 THR 456 HB -0.01 0.17 -0.05 -0.04 4.32 4.39 1a4sC1 THR 456 HG23 -0.04 0.01 -0.30 -0.04 1.22 0.84 1a4sC1 TYR 457 H -0.03 0.33 0.08 -0.55 8.29 8.13 1a4sC1 TYR 457 HA -0.66 0.08 0.40 -0.75 4.56 3.63 1a4sC1 TYR 457 HB2 0.06 -0.03 -0.30 -0.04 3.06 2.75 1a4sC1 TYR 457 HB3 -0.12 0.07 -0.20 -0.04 2.98 2.69 1a4sC1 TYR 457 HD2 -0.03 0.02 -0.14 -0.04 7.15 6.96 1a4sC1 TYR 457 HE2 0.10 0.02 -0.30 -0.04 6.85 6.63 1a4sC1 SER 458 H -1.81 0.18 0.02 -0.55 8.46 6.30 1a4sC1 SER 458 HA -0.31 0.05 0.20 -0.75 4.49 3.68 1a4sC1 SER 458 HB2 -0.08 0.22 -0.22 -0.04 3.95 3.83 1a4sC1 SER 458 HB3 -0.08 -0.06 0.11 -0.04 3.93 3.87 1a4sC1 ILE 459 H -0.47 -0.01 -0.33 -0.55 8.25 6.89 1a4sC1 ILE 459 HA -0.08 0.10 0.65 -0.75 4.18 4.09 1a4sC1 ILE 459 HB 0.07 0.00 -0.08 -0.04 1.89 1.84 1a4sC1 ILE 459 HG12 -0.11 -0.09 -0.15 -0.04 1.49 1.10 1a4sC1 ILE 459 HG13 -0.02 0.02 -0.08 -0.04 1.21 1.09 1a4sC1 ILE 459 HG23 -0.01 0.00 -0.15 -0.04 0.93 0.73 1a4sC1 ILE 459 HD13 -0.07 0.02 -0.15 -0.04 0.88 0.64 1a4sC1 SER 460 H -0.03 0.11 -0.08 -0.55 8.46 7.91 1a4sC1 SER 460 HA -0.05 0.27 0.82 -0.75 4.49 4.78 1a4sC1 SER 460 HB2 0.03 -0.05 0.04 -0.04 3.95 3.93 1a4sC1 SER 460 HB3 0.10 0.02 0.00 -0.04 3.93 4.01 1a4sC1 PRO 461 HA -0.08 0.04 0.55 -0.51 4.44 4.44 1a4sC1 PRO 461 HB2 -0.10 -0.08 -0.06 -0.04 2.28 2.00 1a4sC1 PRO 461 HB3 -0.06 0.03 0.05 -0.04 2.02 2.00 1a4sC1 PRO 461 HG2 -0.05 0.08 -0.02 -0.04 2.03 2.00 1a4sC1 PRO 461 HG3 -0.03 0.01 -0.05 -0.04 2.03 1.92 1a4sC1 PRO 461 HD2 -0.06 0.21 0.04 -0.04 3.68 3.83 1a4sC1 PRO 461 HD3 -0.01 0.13 -0.44 -0.04 3.65 3.29 1a4sC1 VAL 462 H -0.19 0.13 0.16 -0.55 8.24 7.79 1a4sC1 VAL 462 HA -0.41 0.18 0.35 -0.75 4.13 3.50 1a4sC1 VAL 462 HB -0.82 0.01 -0.10 -0.04 2.12 1.17 1a4sC1 VAL 462 HG13 -0.21 0.01 -0.05 -0.04 0.97 0.68 1a4sC1 VAL 462 HG23 -0.24 0.00 -0.05 -0.04 0.95 0.62 1a4sC1 GLU 463 H -0.26 0.01 -0.24 -0.55 8.60 7.57 1a4sC1 GLU 463 HA -0.45 0.11 0.57 -0.75 4.29 3.76 1a4sC1 GLU 463 HB2 -0.09 -0.01 -0.04 -0.04 2.09 1.91 1a4sC1 GLU 463 HB3 -0.04 0.03 0.05 -0.04 1.99 1.99 1a4sC1 GLU 463 HG2 -0.01 0.04 0.01 -0.04 2.34 2.34 1a4sC1 GLU 463 HG3 -0.09 0.03 -0.01 -0.04 2.34 2.23 1a4sC1 VAL 464 H -0.20 0.31 -0.48 -0.55 8.24 7.32 1a4sC1 VAL 464 HA -0.05 0.11 0.83 -0.75 4.13 4.27 1a4sC1 VAL 464 HB -0.04 0.12 0.03 -0.04 2.12 2.19 1a4sC1 VAL 464 HG13 -0.04 -0.04 -0.18 -0.04 0.97 0.66 1a4sC1 VAL 464 HG23 -0.08 0.01 -0.11 -0.04 0.95 0.73 1a4sC1 PRO 465 HA 0.00 0.39 0.28 -0.51 4.44 4.61 1a4sC1 PRO 465 HB2 0.04 0.06 -0.20 -0.04 2.28 2.14 1a4sC1 PRO 465 HB3 0.07 0.00 -0.06 -0.04 2.02 1.99 1a4sC1 PRO 465 HG2 0.04 0.07 0.02 -0.04 2.03 2.12 1a4sC1 PRO 465 HG3 0.06 -0.18 0.03 -0.04 2.03 1.90 1a4sC1 PRO 465 HD2 -0.00 0.13 0.16 -0.04 3.68 3.93 1a4sC1 PRO 465 HD3 0.00 0.04 0.22 -0.04 3.65 3.88 1a4sC1 PHE 466 H 0.05 0.33 0.30 -0.55 8.34 8.46 1a4sC1 PHE 466 HA -0.07 0.16 0.85 -0.75 4.62 4.81 1a4sC1 PHE 466 HB2 -0.12 0.05 -0.19 -0.04 3.15 2.84 1a4sC1 PHE 466 HB3 -0.17 0.04 0.03 -0.04 3.06 2.92 1a4sC1 PHE 466 HD2 -0.02 0.02 -0.09 -0.04 7.28 7.14 1a4sC1 PHE 466 HE2 0.05 -0.03 -0.13 -0.04 7.38 7.23 1a4sC1 PHE 466 HZ 0.03 -0.08 -0.13 -0.04 7.32 7.09 1a4sC1 GLY 467 H -0.42 0.33 0.17 -0.55 8.43 7.96 1a4sC1 GLY 467 HA2 -0.82 -0.01 0.50 -0.51 4.01 3.17 1a4sC1 GLY 467 HA3 -0.32 0.28 0.29 -0.51 4.01 3.75 1a4sC1 GLY 468 H -0.18 0.20 0.01 -0.55 8.43 7.92 1a4sC1 GLY 468 HA2 -0.05 0.03 0.55 -0.51 4.01 4.03 1a4sC1 GLY 468 HA3 -0.03 0.04 0.03 -0.51 4.01 3.54 1a4sC1 TYR 469 H 0.15 0.41 0.26 -0.55 8.29 8.57 1a4sC1 TYR 469 HA 0.02 0.16 0.74 -0.75 4.56 4.73 1a4sC1 TYR 469 HB2 0.01 0.13 0.12 -0.04 3.06 3.28 1a4sC1 TYR 469 HB3 0.02 -0.04 -0.03 -0.04 2.98 2.89 1a4sC1 TYR 469 HD2 -0.01 0.06 -0.31 -0.04 7.15 6.85 1a4sC1 TYR 469 HE2 -0.01 0.00 -0.07 -0.04 6.85 6.73 1a4sC1 LYS 470 H 0.06 0.11 0.10 -0.55 8.42 8.14 1a4sC1 LYS 470 HA 0.05 0.02 0.35 -0.75 4.32 3.98 1a4sC1 LYS 470 HB2 0.10 0.09 -0.17 -0.04 1.87 1.85 1a4sC1 LYS 470 HB3 0.04 0.00 0.24 -0.04 1.79 2.04 1a4sC1 LYS 470 HG2 0.05 -0.04 0.06 -0.04 1.46 1.48 1a4sC1 LYS 470 HG3 0.13 -0.07 -0.07 -0.04 1.46 1.41 1a4sC1 LYS 470 HD2 0.10 0.17 -0.14 -0.04 1.69 1.78 1a4sC1 LYS 470 HD3 0.05 -0.00 0.06 -0.04 1.68 1.75 1a4sC1 LYS 470 HE2 0.05 -0.12 0.07 -0.04 2.99 2.95 1a4sC1 LYS 470 HE3 0.11 -0.05 0.07 -0.04 2.99 3.07 1a4sC1 MET 471 H 0.04 0.61 0.35 -0.55 8.47 8.92 1a4sC1 MET 471 HA 0.02 0.09 0.48 -0.75 4.52 4.35 1a4sC1 MET 471 HB2 -0.10 0.12 0.07 -0.04 2.15 2.19 1a4sC1 MET 471 HB3 -0.05 -0.11 0.18 -0.04 2.03 2.00 1a4sC1 MET 471 HG2 -0.01 0.00 -0.03 -0.04 2.63 2.56 1a4sC1 MET 471 HG3 -0.03 0.06 0.10 -0.04 2.56 2.64 1a4sC1 MET 471 HE3 -0.03 0.00 0.01 -0.04 2.10 2.03 1a4sC1 SER 472 H 0.10 0.66 -0.26 -0.55 8.46 8.41 1a4sC1 SER 472 HA 0.15 0.05 0.64 -0.75 4.49 4.58 1a4sC1 SER 472 HB2 0.10 0.20 -0.03 -0.04 3.95 4.18 1a4sC1 SER 472 HB3 0.05 0.00 0.11 -0.04 3.93 4.05 1a4sC1 GLY 473 H 0.00 0.28 -0.42 -0.55 8.43 7.74 1a4sC1 GLY 473 HA2 -0.29 -0.08 0.16 -0.51 4.01 3.30 1a4sC1 GLY 473 HA3 -0.17 0.33 0.80 -0.51 4.01 4.46 1a4sC1 PHE 474 H -0.67 0.12 0.34 -0.55 8.34 7.57 1a4sC1 PHE 474 HA -0.07 0.27 0.55 -0.75 4.62 4.62 1a4sC1 PHE 474 HB2 -0.04 -0.07 0.15 -0.04 3.15 3.14 1a4sC1 PHE 474 HB3 -0.04 0.08 0.05 -0.04 3.06 3.11 1a4sC1 PHE 474 HD2 -0.04 0.06 -0.21 -0.04 7.28 7.04 1a4sC1 PHE 474 HE2 -0.02 0.13 -0.13 -0.04 7.38 7.32 1a4sC1 PHE 474 HZ -0.02 0.00 -0.10 -0.04 7.32 7.16 1a4sC1 GLY 475 H 0.03 0.08 0.13 -0.55 8.43 8.13 1a4sC1 GLY 475 HA2 -1.14 0.02 0.39 -0.51 4.01 2.77 1a4sC1 GLY 475 HA3 -0.41 0.12 0.82 -0.51 4.01 4.03 1a4sC1 ARG 476 H -0.79 0.26 0.15 -0.55 8.46 7.53 1a4sC1 ARG 476 HA -0.16 0.32 0.71 -0.75 4.34 4.45 1a4sC1 ARG 476 HB2 0.11 -0.05 -0.24 -0.04 1.90 1.69 1a4sC1 ARG 476 HB3 0.03 -0.02 -0.13 -0.04 1.80 1.64 1a4sC1 ARG 476 HG2 0.04 -0.07 -0.40 -0.04 1.67 1.19 1a4sC1 ARG 476 HG3 0.10 -0.05 -0.21 -0.04 1.67 1.46 1a4sC1 ARG 476 HD2 -0.05 -0.13 -0.38 -0.04 3.22 2.63 1a4sC1 ARG 476 HD3 -0.11 0.28 -0.29 -0.04 3.22 3.07 1a4sC1 GLU 477 H -0.01 0.47 0.34 -0.55 8.60 8.85 1a4sC1 GLU 477 HA 0.07 0.15 0.77 -0.75 4.29 4.53 1a4sC1 GLU 477 HB2 0.14 0.03 0.03 -0.04 2.09 2.25 1a4sC1 GLU 477 HB3 -0.11 -0.03 -0.06 -0.04 1.99 1.76 1a4sC1 GLU 477 HG2 0.22 -0.08 -0.09 -0.04 2.34 2.35 1a4sC1 GLU 477 HG3 0.10 0.11 0.02 -0.04 2.34 2.53 1a4sC1 ASN 478 H 0.01 0.12 0.09 -0.55 8.53 8.20 1a4sC1 ASN 478 HA -0.06 0.00 0.34 -0.75 4.76 4.29 1a4sC1 ASN 478 HB2 -0.30 0.23 0.11 -0.04 2.88 2.88 1a4sC1 ASN 478 HB3 -0.38 0.03 0.21 -0.04 2.79 2.61 1a4sC1 ASN 478 HD21 -2.31 -0.08 -0.16 -0.04 7.03 4.43 1a4sC1 ASN 478 HD22 -0.75 0.12 -0.19 -0.04 7.74 6.87 1a4sC1 GLY 479 H -0.37 0.49 0.05 -0.55 8.43 8.05 1a4sC1 GLY 479 HA2 -0.07 0.15 -0.09 -0.51 4.01 3.48 1a4sC1 GLY 479 HA3 -0.00 -0.07 -0.21 -0.51 4.01 3.22 1a4sC1 GLN 480 H 0.10 0.14 0.10 -0.55 8.47 8.26 1a4sC1 GLN 480 HA 0.17 0.17 0.26 -0.75 4.36 4.21 1a4sC1 GLN 480 HB2 0.07 -0.00 0.13 -0.04 2.15 2.30 1a4sC1 GLN 480 HB3 0.07 0.05 0.08 -0.04 2.02 2.18 1a4sC1 GLN 480 HG2 0.09 0.05 -0.06 -0.04 2.40 2.44 1a4sC1 GLN 480 HG3 0.13 -0.04 0.08 -0.04 2.39 2.52 1a4sC1 GLN 480 HE21 0.02 -0.01 0.00 -0.04 6.97 6.94 1a4sC1 GLN 480 HE22 0.03 0.02 0.00 -0.04 7.69 7.71 1a4sC1 ALA 481 H 0.11 0.09 -0.08 -0.55 8.40 7.97 1a4sC1 ALA 481 HA 0.08 0.05 -0.02 -0.75 4.34 3.69 1a4sC1 ALA 481 HB3 0.14 0.02 -0.04 -0.04 1.41 1.49 1a4sC1 THR 482 H 0.22 0.24 -0.47 -0.55 8.28 7.73 1a4sC1 THR 482 HA 0.46 0.03 0.34 -0.75 4.39 4.46 1a4sC1 THR 482 HB 0.34 0.12 -0.16 -0.04 4.32 4.58 1a4sC1 THR 482 HG23 0.18 0.01 0.02 -0.04 1.22 1.39 1a4sC1 VAL 483 H 0.22 0.45 -0.29 -0.55 8.24 8.06 1a4sC1 VAL 483 HA 0.17 0.06 0.10 -0.75 4.13 3.71 1a4sC1 VAL 483 HB 0.12 0.03 0.01 -0.04 2.12 2.25 1a4sC1 VAL 483 HG13 0.22 0.06 0.00 -0.04 0.97 1.22 1a4sC1 VAL 483 HG23 0.07 -0.01 -0.18 -0.04 0.95 0.79 1a4sC1 ASP 484 H 0.01 0.42 -0.29 -0.55 8.40 7.99 1a4sC1 ASP 484 HA -0.06 0.09 0.37 -0.75 4.63 4.27 1a4sC1 ASP 484 HB2 -0.36 0.10 0.05 -0.04 2.71 2.46 1a4sC1 ASP 484 HB3 -0.24 -0.03 0.08 -0.04 2.70 2.47 1a4sC1 TYR 485 H 0.07 0.42 -0.23 -0.55 8.29 8.00 1a4sC1 TYR 485 HA -0.03 0.14 0.79 -0.75 4.56 4.70 1a4sC1 TYR 485 HB2 -0.11 0.13 0.10 -0.04 3.06 3.14 1a4sC1 TYR 485 HB3 -0.18 -0.04 0.14 -0.04 2.98 2.86 1a4sC1 TYR 485 HD2 0.03 0.10 0.05 -0.04 7.15 7.30 1a4sC1 TYR 485 HE2 0.03 -0.02 -0.10 -0.04 6.85 6.71 1a4sC1 TYR 486 H 0.13 0.34 -0.30 -0.55 8.29 7.92 1a4sC1 TYR 486 HA 0.02 0.12 0.80 -0.75 4.56 4.75 1a4sC1 TYR 486 HB2 0.02 0.04 -0.14 -0.04 3.06 2.93 1a4sC1 TYR 486 HB3 0.01 -0.00 -0.02 -0.04 2.98 2.93 1a4sC1 TYR 486 HD2 0.03 0.06 -0.12 -0.04 7.15 7.08 1a4sC1 TYR 486 HE2 0.02 -0.04 -0.08 -0.04 6.85 6.70 1a4sC1 SER 487 H 0.03 0.19 -0.04 -0.55 8.46 8.10 1a4sC1 SER 487 HA 0.03 0.18 0.48 -0.75 4.49 4.43 1a4sC1 SER 487 HB2 0.03 0.00 0.02 -0.04 3.95 3.96 1a4sC1 SER 487 HB3 0.06 0.05 -0.09 -0.04 3.93 3.91 1a4sC1 GLN 488 H 0.01 0.69 0.31 -0.55 8.47 8.94 1a4sC1 GLN 488 HA 0.00 0.11 0.75 -0.75 4.36 4.46 1a4sC1 GLN 488 HB2 0.02 -0.04 0.08 -0.04 2.15 2.17 1a4sC1 GLN 488 HB3 -0.01 0.07 -0.10 -0.04 2.02 1.93 1a4sC1 GLN 488 HG2 -0.01 0.17 -0.12 -0.04 2.40 2.40 1a4sC1 GLN 488 HG3 0.01 -0.09 -0.13 -0.04 2.39 2.14 1a4sC1 GLN 488 HE21 0.03 0.00 -0.01 -0.04 6.97 6.94 1a4sC1 GLN 488 HE22 0.05 -0.03 -0.03 -0.04 7.69 7.63 1a4sC1 LEU 489 H 0.00 0.14 0.18 -0.55 8.37 8.14 1a4sC1 LEU 489 HA 0.01 0.32 0.95 -0.75 4.35 4.88 1a4sC1 LEU 489 HB2 -0.01 -0.02 0.07 -0.04 1.64 1.64 1a4sC1 LEU 489 HB3 -0.00 -0.06 -0.12 -0.04 1.64 1.42 1a4sC1 LEU 489 HG -0.00 0.02 -0.09 -0.04 1.64 1.52 1a4sC1 LEU 489 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 1a4sC1 LEU 489 HD23 0.02 0.02 -0.14 -0.04 0.89 0.74 1a4sC1 LYS 490 H 0.01 0.51 0.35 -0.55 8.42 8.74 1a4sC1 LYS 490 HA -0.02 0.19 0.94 -0.75 4.32 4.68 1a4sC1 LYS 490 HB2 0.00 0.08 -0.01 -0.04 1.87 1.90 1a4sC1 LYS 490 HB3 0.00 -0.00 0.15 -0.04 1.79 1.90 1a4sC1 LYS 490 HG2 -0.07 -0.04 -0.51 -0.04 1.46 0.80 1a4sC1 LYS 490 HG3 -0.03 0.02 -0.03 -0.04 1.46 1.37 1a4sC1 LYS 490 HD2 0.00 -0.03 -0.07 -0.04 1.69 1.55 1a4sC1 LYS 490 HD3 -0.03 -0.03 -0.07 -0.04 1.68 1.51 1a4sC1 LYS 490 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1a4sC1 LYS 490 HE3 0.01 0.05 -0.04 -0.04 2.99 2.98 1a4sC1 THR 491 H -0.05 0.19 0.17 -0.55 8.28 8.03 1a4sC1 THR 491 HA -0.10 0.18 0.80 -0.75 4.39 4.51 1a4sC1 THR 491 HB -0.06 -0.00 0.16 -0.04 4.32 4.37 1a4sC1 THR 491 HG23 -0.08 -0.01 -0.16 -0.04 1.22 0.92 1a4sC1 VAL 492 H -0.34 0.80 0.40 -0.55 8.24 8.56 1a4sC1 VAL 492 HA -0.25 0.15 0.97 -0.75 4.13 4.25 1a4sC1 VAL 492 HB -1.48 -0.03 0.19 -0.04 2.12 0.75 1a4sC1 VAL 492 HG13 -0.29 -0.01 -0.10 -0.04 0.97 0.54 1a4sC1 VAL 492 HG23 -0.25 0.02 -0.17 -0.04 0.95 0.51 1a4sC1 ILE 493 H -0.18 0.22 0.15 -0.55 8.25 7.89 1a4sC1 ILE 493 HA -0.22 0.19 1.02 -0.75 4.18 4.41 1a4sC1 ILE 493 HB -0.11 -0.01 0.14 -0.04 1.89 1.87 1a4sC1 ILE 493 HG12 -0.10 0.01 -0.07 -0.04 1.49 1.29 1a4sC1 ILE 493 HG13 -0.13 -0.05 -0.32 -0.04 1.21 0.67 1a4sC1 ILE 493 HG23 -0.10 -0.01 -0.17 -0.04 0.93 0.61 1a4sC1 ILE 493 HD13 -0.07 0.01 -0.06 -0.04 0.88 0.72 1a4sC1 VAL 494 H -0.41 0.82 0.38 -0.55 8.24 8.48 1a4sC1 VAL 494 HA -0.18 0.17 1.20 -0.75 4.13 4.57 1a4sC1 VAL 494 HB -0.20 0.03 -0.01 -0.04 2.12 1.90 1a4sC1 VAL 494 HG13 -0.77 0.02 -0.10 -0.04 0.97 0.07 1a4sC1 VAL 494 HG23 -0.21 0.01 -0.20 -0.04 0.95 0.51 1a4sC1 GLU 495 H -0.08 0.21 0.15 -0.55 8.60 8.33 1a4sC1 GLU 495 HA -0.04 0.01 0.54 -0.75 4.29 4.05 1a4sC1 GLU 495 HB2 -0.04 0.00 0.02 -0.04 2.09 2.04 1a4sC1 GLU 495 HB3 -0.03 0.03 0.13 -0.04 1.99 2.08 1a4sC1 GLU 495 HG2 -0.01 -0.03 -0.25 -0.04 2.34 2.00 1a4sC1 GLU 495 HG3 -0.00 0.13 -0.42 -0.04 2.34 2.00 1a4sC1 MET 496 H 0.02 0.11 0.15 -0.55 8.47 8.20 1a4sC1 MET 496 HA 0.05 0.16 0.60 -0.75 4.52 4.58 1a4sC1 MET 496 HB2 0.07 -0.02 -0.02 -0.04 2.15 2.14 1a4sC1 MET 496 HB3 0.08 -0.03 0.07 -0.04 2.03 2.11 1a4sC1 MET 496 HG2 0.16 -0.00 -0.07 -0.04 2.63 2.67 1a4sC1 MET 496 HG3 0.22 0.23 0.05 -0.04 2.56 3.02 1a4sC1 MET 496 HE3 0.11 -0.01 0.03 -0.04 2.10 2.18 1a4sC1 GLY 497 H 0.01 -0.02 -0.21 -0.55 8.43 7.67 1a4sC1 GLY 497 HA2 0.02 0.24 0.86 -0.51 4.01 4.61 1a4sC1 GLY 497 HA3 0.01 -0.04 0.33 -0.51 4.01 3.80 1a4sC1 ASP 498 H 0.01 0.10 0.12 -0.55 8.40 8.09 1a4sC1 ASP 498 HA 0.00 0.17 0.65 -0.75 4.63 4.70 1a4sC1 ASP 498 HB2 0.00 -0.01 0.03 -0.04 2.71 2.70 1a4sC1 ASP 498 HB3 0.00 0.02 0.08 -0.04 2.70 2.77 1a4sC1 VAL 499 H 0.00 0.12 0.13 -0.55 8.24 7.94 1a4sC1 VAL 499 HA -0.00 0.09 0.52 -0.75 4.13 3.98 1a4sC1 VAL 499 HB 0.01 -0.04 0.06 -0.04 2.12 2.10 1a4sC1 VAL 499 HG13 0.01 -0.00 -0.26 -0.04 0.97 0.68 1a4sC1 VAL 499 HG23 0.00 0.01 0.00 -0.04 0.95 0.92 1a4sC1 ASP 500 H -0.01 0.15 0.15 -0.55 8.40 8.15 1a4sC1 ASP 500 HA -0.02 0.09 0.72 -0.75 4.63 4.67 1a4sC1 ASP 500 HB2 -0.02 -0.00 0.19 -0.04 2.71 2.84 1a4sC1 ASP 500 HB3 -0.03 0.01 0.05 -0.04 2.70 2.69 1a4sC1 SER 501 H -0.03 0.26 0.21 -0.55 8.46 8.35 1a4sC1 SER 501 HA -0.04 0.19 0.94 -0.75 4.49 4.83 1a4sC1 SER 501 HB2 0.02 0.10 -0.15 -0.04 3.95 3.88 1a4sC1 SER 501 HB3 -0.00 0.05 0.04 -0.04 3.93 3.98 1a4sC1 LEU 502 H -0.30 0.20 0.09 -0.55 8.37 7.81 1a4sC1 LEU 502 HA -0.25 0.19 0.78 -0.75 4.35 4.32 1a4sC1 LEU 502 HB2 -1.22 0.01 -0.02 -0.04 1.64 0.37 1a4sC1 LEU 502 HB3 -0.57 0.03 0.11 -0.04 1.64 1.18 1a4sC1 LEU 502 HG -0.23 -0.03 -0.05 -0.04 1.64 1.29 1a4sC1 LEU 502 HD13 -0.19 0.01 -0.01 -0.04 0.93 0.70 1a4sC1 LEU 502 HD23 -0.15 0.02 -0.06 -0.04 0.89 0.66 1a4sC1 PHE 503 H -0.08 -0.00 -0.27 -0.55 8.34 7.43 1a4sC1 PHE 503 HA -0.00 0.28 0.69 -0.75 4.62 4.82 1a4sC1 PHE 503 HB2 -0.01 0.01 0.03 -0.04 3.15 3.14 1a4sC1 PHE 503 HB3 -0.01 0.04 0.04 -0.04 3.06 3.10 1a4sC1 PHE 503 HD2 -0.01 0.02 -0.02 -0.04 7.28 7.23 1a4sC1 PHE 503 HE2 -0.01 0.02 -0.03 -0.04 7.38 7.32 1a4sC1 PHE 503 HZ -0.01 0.02 -0.03 -0.04 7.32 7.26