============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. PHE 3 1.000 7.272 -11.028 21.510 -99.200 -91.000 TYR 9 0.840 2.357 2.923 22.144 -99.200 -91.000 TRP 11 1.040 3.017 -1.375 17.156 -99.200 -91.000 TRP6 11 1.020 5.156 -0.384 17.314 -99.200 -91.000 TYR 22 0.840 -1.386 -6.085 5.296 -99.200 -91.000 HIS 44 0.900 -8.296 1.319 4.285 -99.200 -91.000 PHE 51 1.000 -10.569 0.175 7.064 -99.200 -91.000 HIS 52 0.900 -11.148 -9.762 4.035 -99.200 -91.000 PHE 69 1.000 -1.726 -12.362 15.872 -99.200 -91.000 HIS 80 0.900 -5.098 -24.202 2.957 -99.200 -91.000 PHE 88 1.000 6.578 -10.497 17.072 -99.200 -91.000 PHE 99 1.000 3.304 -7.253 2.479 -99.200 -91.000 HIS 107 0.900 -3.045 -10.923 4.234 -99.200 -91.000 TYR 108 0.840 3.506 -15.970 5.098 -99.200 -91.000 PHE 109 1.000 2.011 -8.230 8.182 -99.200 -91.000 TRP 111 1.040 7.990 -5.265 15.256 -99.200 -91.000 TRP6 111 1.020 5.774 -5.059 16.067 -99.200 -91.000 PHE 122 1.000 20.361 -6.007 23.432 -99.200 -91.000 TYR 131 0.840 6.565 2.569 11.967 -99.200 -91.000 PHE 133 1.000 4.290 2.420 6.531 -99.200 -91.000 HIS 140 0.900 7.977 10.287 5.342 -99.200 -91.000 TYR 152 0.840 20.367 12.440 19.174 -99.200 -91.000 PHE 164 1.000 22.316 17.084 28.244 -99.200 -91.000 PHE 199 1.000 14.024 20.925 38.586 -99.200 -91.000 TYR 220 0.840 9.834 12.718 24.117 -99.200 -91.000 PHE 230 1.000 12.235 25.590 36.042 -99.200 -91.000 HIS 234 0.900 1.823 27.677 32.231 -99.200 -91.000 PHE 242 1.000 12.120 14.111 15.123 -99.200 -91.000 PHE 264 1.000 11.511 23.189 27.989 -99.200 -91.000 TRP 268 1.040 17.329 16.378 14.582 -99.200 -91.000 TRP6 268 1.020 17.598 14.877 16.391 -99.200 -91.000 TYR 272 0.840 18.802 9.013 9.711 -99.200 -91.000 HIS 275 0.900 10.948 9.150 -0.417 -99.200 -91.000 TYR 278 0.840 16.144 11.972 -0.440 -99.200 -91.000 HIS 291 0.900 19.244 5.928 -3.532 -99.200 -91.000 PHE 306 1.000 40.520 -12.959 2.439 -99.200 -91.000 TYR 307 0.840 38.687 -4.476 0.853 -99.200 -91.000 TYR 314 0.840 36.408 -12.415 19.008 -99.200 -91.000 TYR 316 0.840 35.789 -8.178 13.952 -99.200 -91.000 TYR 317 0.840 39.495 -13.439 8.056 -99.200 -91.000 TYR 360 0.840 25.124 10.943 1.727 -99.200 -91.000 TYR 369 0.840 27.279 -6.217 3.782 -99.200 -91.000 PHE 370 1.000 19.627 -6.451 7.510 -99.200 -91.000 PHE 379 1.000 21.450 -6.986 17.214 -99.200 -91.000 PHE 387 1.000 32.111 2.333 2.783 -99.200 -91.000 PHE 403 1.000 36.418 -4.402 16.003 -99.200 -91.000 TYR 411 0.840 30.537 -7.996 16.019 -99.200 -91.000 PHE 412 1.000 28.824 0.551 15.821 -99.200 -91.000 PHE 413 1.000 34.024 -4.066 10.743 -99.200 -91.000 TRP 415 1.040 36.646 0.734 3.003 -99.200 -91.000 TRP6 415 1.020 35.825 -1.458 2.684 -99.200 -91.000 TYR 419 0.840 35.810 3.288 -5.791 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1syoA1 ALA 7 HA -0.02 -0.05 0.14 -0.75 4.34 3.66 1syoA1 ALA 7 HB3 0.01 -0.01 -0.05 -0.04 1.41 1.31 1syoA1 GLU 8 H -0.07 0.13 -0.02 -0.55 8.60 8.09 1syoA1 GLU 8 HA -0.29 0.09 0.55 -0.75 4.29 3.88 1syoA1 GLU 8 HB2 -0.23 0.00 0.07 -0.04 2.09 1.89 1syoA1 GLU 8 HB3 -0.54 0.03 -0.00 -0.04 1.99 1.43 1syoA1 GLU 8 HG2 -0.12 -0.05 0.00 -0.04 2.34 2.13 1syoA1 GLU 8 HG3 -0.10 0.04 0.02 -0.04 2.34 2.26 1syoA1 PHE 9 H -0.11 0.21 0.13 -0.55 8.34 8.03 1syoA1 PHE 9 HA -0.14 0.09 0.31 -0.75 4.62 4.12 1syoA1 PHE 9 HB2 -0.31 0.17 -0.05 -0.04 3.15 2.92 1syoA1 PHE 9 HB3 -0.33 -0.12 0.05 -0.04 3.06 2.61 1syoA1 PHE 9 HD2 -0.79 0.02 -0.05 -0.04 7.28 6.41 1syoA1 PHE 9 HE2 -1.14 -0.00 -0.06 -0.04 7.38 6.14 1syoA1 PHE 9 HZ -0.26 0.28 0.07 -0.04 7.32 7.37 1syoA1 PRO 10 HA 0.06 0.06 0.21 -0.51 4.44 4.25 1syoA1 PRO 10 HB2 0.05 -0.04 0.03 -0.04 2.28 2.28 1syoA1 PRO 10 HB3 0.04 0.06 -0.01 -0.04 2.02 2.07 1syoA1 PRO 10 HG2 0.02 0.03 0.06 -0.04 2.03 2.10 1syoA1 PRO 10 HG3 0.01 0.20 -0.04 -0.04 2.03 2.16 1syoA1 PRO 10 HD2 0.07 0.06 0.12 -0.04 3.68 3.88 1syoA1 PRO 10 HD3 0.03 0.12 0.06 -0.04 3.65 3.81 1syoA1 GLU 11 H 0.08 0.15 -0.17 -0.55 8.60 8.12 1syoA1 GLU 11 HA 0.15 0.10 0.36 -0.75 4.29 4.15 1syoA1 GLU 11 HB2 0.17 0.04 0.07 -0.04 2.09 2.32 1syoA1 GLU 11 HB3 0.10 0.05 0.06 -0.04 1.99 2.16 1syoA1 GLU 11 HG2 0.04 -0.00 -0.20 -0.04 2.34 2.14 1syoA1 GLU 11 HG3 0.06 -0.05 -0.13 -0.04 2.34 2.18 1syoA1 LEU 12 H 0.12 0.46 -0.59 -0.55 8.37 7.83 1syoA1 LEU 12 HA 0.53 0.13 0.72 -0.75 4.35 4.98 1syoA1 LEU 12 HB2 0.03 0.25 0.07 -0.04 1.64 1.95 1syoA1 LEU 12 HB3 -0.04 -0.07 0.04 -0.04 1.64 1.52 1syoA1 LEU 12 HG -0.21 -0.09 -0.09 -0.04 1.64 1.21 1syoA1 LEU 12 HD13 -1.03 -0.01 -0.10 -0.04 0.93 -0.24 1syoA1 LEU 12 HD23 -0.37 -0.00 -0.11 -0.04 0.89 0.36 1syoA1 CYS 13 H 0.18 0.45 -0.04 -0.55 8.50 8.54 1syoA1 CYS 13 HA 0.25 -0.01 0.47 -0.75 4.58 4.53 1syoA1 CYS 13 HB2 0.09 0.21 0.14 -0.04 2.97 3.36 1syoA1 CYS 13 HB3 0.08 -0.03 0.04 -0.04 2.97 3.02 1syoA1 SER 14 H 0.18 0.18 -0.49 -0.55 8.46 7.78 1syoA1 SER 14 HA -0.15 0.07 0.44 -0.75 4.49 4.10 1syoA1 SER 14 HB2 -0.47 0.07 0.00 -0.04 3.95 3.51 1syoA1 SER 14 HB3 -0.65 -0.01 0.09 -0.04 3.93 3.32 1syoA1 TYR 15 H 0.33 0.29 -0.33 -0.55 8.29 8.04 1syoA1 TYR 15 HA -0.02 0.21 0.95 -0.75 4.56 4.95 1syoA1 TYR 15 HB2 -0.52 0.01 -0.04 -0.04 3.06 2.48 1syoA1 TYR 15 HB3 -0.43 -0.04 0.07 -0.04 2.98 2.53 1syoA1 TYR 15 HD2 0.06 -0.00 0.02 -0.04 7.15 7.19 1syoA1 TYR 15 HE2 0.05 0.12 0.10 -0.04 6.85 7.08 1syoA1 THR 16 H 0.01 0.17 0.14 -0.55 8.28 8.05 1syoA1 THR 16 HA 0.21 0.22 0.89 -0.75 4.39 4.96 1syoA1 THR 16 HB 0.03 -0.04 0.18 -0.04 4.32 4.45 1syoA1 THR 16 HG23 0.09 -0.01 -0.21 -0.04 1.22 1.05 1syoA1 TRP 17 H 0.56 0.68 0.31 -0.55 7.97 8.97 1syoA1 TRP 17 HA 0.08 0.07 0.76 -0.75 4.62 4.77 1syoA1 TRP 17 HB2 -0.02 -0.04 0.09 -0.04 3.23 3.22 1syoA1 TRP 17 HB3 -0.05 0.02 0.04 -0.04 3.23 3.19 1syoA1 TRP 17 HD1 0.32 0.16 0.05 -0.04 7.22 7.71 1syoA1 TRP 17 HE1 0.45 0.37 0.15 -0.04 10.20 11.13 1syoA1 TRP 17 HE3 0.24 -0.02 0.07 -0.04 7.59 7.85 1syoA1 TRP 17 HZ2 0.33 0.07 -0.00 -0.04 7.44 7.80 1syoA1 TRP 17 HZ3 0.38 0.12 0.06 -0.04 7.13 7.65 1syoA1 TRP 17 HH2 0.24 -0.07 -0.17 -0.04 7.19 7.14 1syoA1 GLU 18 H 0.28 0.13 0.24 -0.55 8.60 8.71 1syoA1 GLU 18 HA 0.21 0.38 1.04 -0.75 4.29 5.17 1syoA1 GLU 18 HB2 0.19 -0.01 0.15 -0.04 2.09 2.39 1syoA1 GLU 18 HB3 0.56 -0.09 0.00 -0.04 1.99 2.42 1syoA1 GLU 18 HG2 0.12 0.04 0.03 -0.04 2.34 2.50 1syoA1 GLU 18 HG3 0.14 0.03 -0.01 -0.04 2.34 2.46 1syoA1 ALA 19 H 0.18 0.68 0.39 -0.55 8.40 9.11 1syoA1 ALA 19 HA 0.34 0.17 0.75 -0.75 4.34 4.84 1syoA1 ALA 19 HB3 0.25 -0.01 -0.05 -0.04 1.41 1.56 1syoA1 VAL 20 H 0.04 0.22 0.24 -0.55 8.24 8.20 1syoA1 VAL 20 HA -0.09 0.09 0.90 -0.75 4.13 4.27 1syoA1 VAL 20 HB -0.33 0.08 0.06 -0.04 2.12 1.88 1syoA1 VAL 20 HG13 -0.92 -0.03 -0.25 -0.04 0.97 -0.27 1syoA1 VAL 20 HG23 -0.38 0.00 -0.09 -0.04 0.95 0.45 1syoA1 ASP 21 H -0.28 0.87 0.27 -0.55 8.40 8.72 1syoA1 ASP 21 HA -0.30 0.18 0.88 -0.75 4.63 4.63 1syoA1 ASP 21 HB2 -1.36 0.06 -0.07 -0.04 2.71 1.30 1syoA1 ASP 21 HB3 -0.38 -0.03 0.15 -0.04 2.70 2.40 1syoA1 THR 22 H -0.02 0.26 0.11 -0.55 8.28 8.09 1syoA1 THR 22 HA -0.09 0.14 0.66 -0.75 4.39 4.35 1syoA1 THR 22 HB -0.03 0.06 0.06 -0.04 4.32 4.37 1syoA1 THR 22 HG23 -0.03 0.02 0.04 -0.04 1.22 1.21 1syoA1 LYS 23 H 0.02 0.11 0.02 -0.55 8.42 8.01 1syoA1 LYS 23 HA -0.00 0.13 0.41 -0.75 4.32 4.09 1syoA1 LYS 23 HB2 0.06 -0.04 0.04 -0.04 1.87 1.89 1syoA1 LYS 23 HB3 0.02 0.05 0.08 -0.04 1.79 1.90 1syoA1 LYS 23 HG2 0.02 0.04 0.07 -0.04 1.46 1.55 1syoA1 LYS 23 HG3 0.04 -0.06 0.09 -0.04 1.46 1.49 1syoA1 LYS 23 HD2 0.03 0.03 0.05 -0.04 1.69 1.76 1syoA1 LYS 23 HD3 0.07 0.00 0.04 -0.04 1.68 1.75 1syoA1 LYS 23 HE2 0.02 -0.01 0.03 -0.04 2.99 2.99 1syoA1 LYS 23 HE3 0.01 0.01 0.04 -0.04 2.99 3.01 1syoA1 ASN 24 H -0.06 -0.02 -0.77 -0.55 8.53 7.13 1syoA1 ASN 24 HA -0.04 0.26 0.86 -0.75 4.76 5.08 1syoA1 ASN 24 HB2 -0.08 -0.05 -0.09 -0.04 2.88 2.63 1syoA1 ASN 24 HB3 -0.05 0.01 0.07 -0.04 2.79 2.77 1syoA1 ASN 24 HD21 0.01 -0.00 -0.08 -0.04 7.03 6.91 1syoA1 ASN 24 HD22 -0.02 0.01 -0.01 -0.04 7.74 7.68 1syoA1 ASN 25 H -0.09 0.15 -0.05 -0.55 8.53 7.99 1syoA1 ASN 25 HA -0.13 0.05 0.40 -0.75 4.76 4.33 1syoA1 ASN 25 HB2 -0.08 0.05 -0.09 -0.04 2.88 2.72 1syoA1 ASN 25 HB3 -0.10 0.07 0.04 -0.04 2.79 2.77 1syoA1 ASN 25 HD21 -0.10 0.06 0.03 -0.04 7.03 6.97 1syoA1 ASN 25 HD22 -0.10 -0.14 0.14 -0.04 7.74 7.61 1syoA1 MET 26 H -0.21 0.56 0.14 -0.55 8.47 8.41 1syoA1 MET 26 HA -0.30 0.23 1.04 -0.75 4.52 4.74 1syoA1 MET 26 HB2 -0.40 -0.13 0.00 -0.04 2.15 1.59 1syoA1 MET 26 HB3 -0.50 0.01 -0.08 -0.04 2.03 1.42 1syoA1 MET 26 HG2 -0.17 -0.00 -0.43 -0.04 2.63 1.99 1syoA1 MET 26 HG3 -0.17 -0.04 -0.13 -0.04 2.56 2.18 1syoA1 MET 26 HE3 -0.08 -0.01 -0.11 -0.04 2.10 1.87 1syoA1 LEU 27 H -0.36 0.56 0.28 -0.55 8.37 8.30 1syoA1 LEU 27 HA -0.22 0.15 1.15 -0.75 4.35 4.67 1syoA1 LEU 27 HB2 -0.23 -0.03 -0.03 -0.04 1.64 1.30 1syoA1 LEU 27 HB3 -0.24 0.02 0.18 -0.04 1.64 1.55 1syoA1 LEU 27 HG -0.14 0.14 0.04 -0.04 1.64 1.65 1syoA1 LEU 27 HD13 -0.07 -0.02 -0.05 -0.04 0.93 0.76 1syoA1 LEU 27 HD23 0.01 -0.01 -0.31 -0.04 0.89 0.54 1syoA1 TYR 28 H 0.16 0.53 0.18 -0.55 8.29 8.60 1syoA1 TYR 28 HA -0.01 0.22 0.96 -0.75 4.56 4.97 1syoA1 TYR 28 HB2 0.13 -0.07 -0.09 -0.04 3.06 2.99 1syoA1 TYR 28 HB3 0.03 0.05 -0.21 -0.04 2.98 2.81 1syoA1 TYR 28 HD2 0.01 0.01 -0.34 -0.04 7.15 6.79 1syoA1 TYR 28 HE2 -0.36 -0.01 -0.20 -0.04 6.85 6.25 1syoA1 LYS 29 H 0.13 0.73 0.31 -0.55 8.42 9.03 1syoA1 LYS 29 HA 0.12 0.20 0.78 -0.75 4.32 4.67 1syoA1 LYS 29 HB2 0.11 0.07 0.11 -0.04 1.87 2.13 1syoA1 LYS 29 HB3 0.10 -0.06 -0.04 -0.04 1.79 1.74 1syoA1 LYS 29 HG2 0.13 -0.03 -0.11 -0.04 1.46 1.42 1syoA1 LYS 29 HG3 0.11 0.05 -0.11 -0.04 1.46 1.47 1syoA1 LYS 29 HD2 0.11 0.06 -0.18 -0.04 1.69 1.64 1syoA1 LYS 29 HD3 0.13 -0.00 -0.18 -0.04 1.68 1.59 1syoA1 LYS 29 HE2 0.09 0.04 -0.08 -0.04 2.99 3.00 1syoA1 LYS 29 HE3 0.12 -0.02 -0.08 -0.04 2.99 2.96 1syoA1 ILE 30 H 0.14 1.11 0.29 -0.55 8.25 9.24 1syoA1 ILE 30 HA -0.01 0.26 1.12 -0.75 4.18 4.79 1syoA1 ILE 30 HB 0.06 0.04 0.02 -0.04 1.89 1.96 1syoA1 ILE 30 HG12 -0.36 -0.01 -0.21 -0.04 1.49 0.87 1syoA1 ILE 30 HG13 -0.09 -0.11 -0.58 -0.04 1.21 0.39 1syoA1 ILE 30 HG23 0.02 -0.02 -0.20 -0.04 0.93 0.70 1syoA1 ILE 30 HD13 -0.62 -0.01 -0.25 -0.04 0.88 -0.04 1syoA1 ASN 31 H 0.00 0.93 0.17 -0.55 8.53 9.09 1syoA1 ASN 31 HA 0.31 0.23 0.78 -0.75 4.76 5.33 1syoA1 ASN 31 HB2 0.11 0.02 -0.26 -0.04 2.88 2.71 1syoA1 ASN 31 HB3 0.05 -0.03 0.06 -0.04 2.79 2.83 1syoA1 ASN 31 HD21 0.08 0.17 -0.41 -0.04 7.03 6.83 1syoA1 ASN 31 HD22 0.09 -0.07 -0.29 -0.04 7.74 7.43 1syoA1 ILE 32 H 0.29 0.26 0.01 -0.55 8.25 8.26 1syoA1 ILE 32 HA 0.16 0.03 0.29 -0.75 4.18 3.91 1syoA1 ILE 32 HB 0.20 0.03 -0.04 -0.04 1.89 2.05 1syoA1 ILE 32 HG12 0.42 -0.02 -0.03 -0.04 1.49 1.81 1syoA1 ILE 32 HG13 0.26 0.05 -0.07 -0.04 1.21 1.41 1syoA1 ILE 32 HG23 0.17 0.03 -0.11 -0.04 0.93 0.98 1syoA1 ILE 32 HD13 0.59 -0.01 -0.10 -0.04 0.88 1.32 1syoA1 CYS 33 H 0.12 0.08 -0.49 -0.55 8.50 7.67 1syoA1 CYS 33 HA 0.08 0.21 0.82 -0.75 4.58 4.94 1syoA1 CYS 33 HB2 0.08 0.10 0.04 -0.04 2.97 3.15 1syoA1 CYS 33 HB3 0.05 -0.04 0.14 -0.04 2.97 3.08 1syoA1 GLY 34 H 0.01 0.74 -0.18 -0.55 8.43 8.44 1syoA1 GLY 34 HA2 -0.03 0.24 0.17 -0.51 4.01 3.89 1syoA1 GLY 34 HA3 -0.00 -0.02 0.18 -0.51 4.01 3.66 1syoA1 ASN 35 H 0.03 0.31 -0.65 -0.55 8.53 7.68 1syoA1 ASN 35 HA 0.01 0.09 0.49 -0.75 4.76 4.60 1syoA1 ASN 35 HB2 0.02 0.04 0.10 -0.04 2.88 3.00 1syoA1 ASN 35 HB3 0.01 -0.03 0.14 -0.04 2.79 2.86 1syoA1 ASN 35 HD21 0.02 -0.04 0.05 -0.04 7.03 7.01 1syoA1 ASN 35 HD22 0.02 0.00 0.04 -0.04 7.74 7.76 1syoA1 MET 36 H 0.02 0.81 -0.07 -0.55 8.47 8.68 1syoA1 MET 36 HA 0.04 0.17 0.52 -0.75 4.52 4.49 1syoA1 MET 36 HB2 0.06 -0.03 -0.12 -0.04 2.15 2.02 1syoA1 MET 36 HB3 0.05 0.02 -0.18 -0.04 2.03 1.87 1syoA1 MET 36 HG2 0.02 0.19 -0.11 -0.04 2.63 2.69 1syoA1 MET 36 HG3 0.03 -0.13 -0.62 -0.04 2.56 1.79 1syoA1 MET 36 HE3 0.01 0.06 -0.42 -0.04 2.10 1.71 1syoA1 GLY 37 H 0.01 0.16 -0.04 -0.55 8.43 8.02 1syoA1 GLY 37 HA2 -0.01 -0.06 0.29 -0.51 4.01 3.71 1syoA1 GLY 37 HA3 -0.00 0.10 0.28 -0.51 4.01 3.87 1syoA1 VAL 38 H -0.01 0.15 -0.25 -0.55 8.24 7.58 1syoA1 VAL 38 HA -0.06 0.26 0.74 -0.75 4.13 4.32 1syoA1 VAL 38 HB 0.03 -0.02 -0.08 -0.04 2.12 2.00 1syoA1 VAL 38 HG13 -0.07 -0.02 -0.04 -0.04 0.97 0.81 1syoA1 VAL 38 HG23 0.04 0.04 -0.33 -0.04 0.95 0.66 1syoA1 ALA 39 H -0.05 0.23 -0.27 -0.55 8.40 7.77 1syoA1 ALA 39 HA -0.04 -0.01 0.32 -0.75 4.34 3.85 1syoA1 ALA 39 HB3 -0.07 0.04 0.00 -0.04 1.41 1.34 1syoA1 GLN 40 H -0.19 0.10 -0.27 -0.55 8.47 7.56 1syoA1 GLN 40 HA -0.09 0.02 0.42 -0.75 4.36 3.95 1syoA1 GLN 40 HB2 -0.66 0.06 0.03 -0.04 2.15 1.55 1syoA1 GLN 40 HB3 -0.26 -0.01 0.21 -0.04 2.02 1.92 1syoA1 GLN 40 HG2 -0.19 -0.01 0.04 -0.04 2.40 2.19 1syoA1 GLN 40 HG3 -0.29 -0.07 0.00 -0.04 2.39 1.99 1syoA1 GLN 40 HE21 -0.35 0.03 -0.02 -0.04 6.97 6.58 1syoA1 GLN 40 HE22 -0.35 -0.03 -0.04 -0.04 7.69 7.24 1syoA1 CYS 41 H -0.04 -0.02 -1.15 -0.55 8.50 6.74 1syoA1 CYS 41 HA 0.04 0.16 0.78 -0.75 4.58 4.82 1syoA1 CYS 41 HB2 0.07 0.11 -0.21 -0.04 2.97 2.90 1syoA1 CYS 41 HB3 0.04 -0.01 -0.10 -0.04 2.97 2.85 1syoA1 GLY 42 H -0.02 0.43 0.01 -0.55 8.43 8.31 1syoA1 GLY 42 HA2 -0.01 0.08 0.43 -0.51 4.01 3.99 1syoA1 GLY 42 HA3 -0.01 0.11 0.62 -0.51 4.01 4.22 1syoA1 PRO 43 HA -0.00 0.01 0.41 -0.51 4.44 4.34 1syoA1 PRO 43 HB2 0.00 0.01 0.07 -0.04 2.28 2.32 1syoA1 PRO 43 HB3 -0.00 0.07 0.08 -0.04 2.02 2.13 1syoA1 PRO 43 HG2 -0.00 0.07 0.10 -0.04 2.03 2.16 1syoA1 PRO 43 HG3 -0.01 0.03 0.12 -0.04 2.03 2.12 1syoA1 PRO 43 HD2 -0.00 0.12 0.20 -0.04 3.68 3.96 1syoA1 PRO 43 HD3 -0.01 0.13 0.24 -0.04 3.65 3.97 1syoA1 SER 44 H 0.00 0.04 -0.26 -0.55 8.46 7.70 1syoA1 SER 44 HA 0.00 0.33 0.81 -0.75 4.49 4.88 1syoA1 SER 44 HB2 0.02 -0.16 0.16 -0.04 3.95 3.93 1syoA1 SER 44 HB3 0.01 0.06 -0.01 -0.04 3.93 3.96 1syoA1 SER 45 H -0.01 0.54 -0.25 -0.55 8.46 8.19 1syoA1 SER 45 HA -0.04 -0.01 0.56 -0.75 4.49 4.25 1syoA1 SER 45 HB2 -0.01 0.35 0.18 -0.04 3.95 4.42 1syoA1 SER 45 HB3 -0.00 -0.04 -0.01 -0.04 3.93 3.83 1syoA1 ALA 46 H -0.16 0.69 0.45 -0.55 8.40 8.83 1syoA1 ALA 46 HA -0.16 0.21 0.79 -0.75 4.34 4.42 1syoA1 ALA 46 HB3 -0.75 -0.02 -0.16 -0.04 1.41 0.44 1syoA1 VAL 47 H -0.16 0.34 0.13 -0.55 8.24 8.01 1syoA1 VAL 47 HA -0.09 0.31 0.83 -0.75 4.13 4.43 1syoA1 VAL 47 HB -0.06 -0.10 -0.09 -0.04 2.12 1.83 1syoA1 VAL 47 HG13 -0.06 -0.00 -0.24 -0.04 0.97 0.63 1syoA1 VAL 47 HG23 -0.25 0.00 -0.33 -0.04 0.95 0.33 1syoA1 CYS 48 H 0.04 0.92 0.20 -0.55 8.50 9.12 1syoA1 CYS 48 HA 0.02 0.04 0.91 -0.75 4.58 4.80 1syoA1 CYS 48 HB2 0.05 0.01 -0.14 -0.04 2.97 2.86 1syoA1 CYS 48 HB3 0.09 0.03 0.10 -0.04 2.97 3.14 1syoA1 MET 49 H -0.00 0.62 0.29 -0.55 8.47 8.83 1syoA1 MET 49 HA -0.25 0.07 0.72 -0.75 4.52 4.31 1syoA1 MET 49 HB2 -0.08 -0.05 -0.03 -0.04 2.15 1.95 1syoA1 MET 49 HB3 -0.04 0.18 0.15 -0.04 2.03 2.29 1syoA1 MET 49 HG2 -0.24 -0.03 -0.38 -0.04 2.63 1.94 1syoA1 MET 49 HG3 -0.82 -0.06 -0.16 -0.04 2.56 1.48 1syoA1 MET 49 HE3 0.13 0.00 -0.11 -0.04 2.10 2.08 1syoA1 HIS 50 H -0.31 0.33 0.14 -0.55 8.41 8.02 1syoA1 HIS 50 HA -0.63 0.35 1.14 -0.75 4.63 4.74 1syoA1 HIS 50 HB2 -0.98 -0.01 -0.06 -0.04 3.26 2.17 1syoA1 HIS 50 HB3 -0.43 0.09 0.25 -0.04 3.20 3.06 1syoA1 HIS 50 HD2 -0.41 0.22 -0.30 -0.04 6.97 6.44 1syoA1 HIS 50 HE1 0.10 -0.01 -0.08 -0.04 7.75 7.71 1syoA1 ASP 51 H -0.07 0.45 0.15 -0.55 8.40 8.38 1syoA1 ASP 51 HA -0.18 0.07 0.60 -0.75 4.63 4.37 1syoA1 ASP 51 HB2 -0.07 0.05 0.04 -0.04 2.71 2.69 1syoA1 ASP 51 HB3 -0.03 -0.08 0.08 -0.04 2.70 2.63 1syoA1 LEU 52 H -0.24 0.46 0.40 -0.55 8.37 8.44 1syoA1 LEU 52 HA -0.33 0.10 0.48 -0.75 4.35 3.85 1syoA1 LEU 52 HB2 -0.18 0.11 0.28 -0.04 1.64 1.80 1syoA1 LEU 52 HB3 -0.17 -0.01 0.06 -0.04 1.64 1.47 1syoA1 LEU 52 HG -0.36 0.06 0.13 -0.04 1.64 1.43 1syoA1 LEU 52 HD13 -0.18 -0.02 -0.04 -0.04 0.93 0.65 1syoA1 LEU 52 HD23 -0.68 -0.01 -0.05 -0.04 0.89 0.11 1syoA1 LYS 53 H -0.10 0.17 0.08 -0.55 8.42 8.02 1syoA1 LYS 53 HA -0.04 0.11 0.43 -0.75 4.32 4.06 1syoA1 LYS 53 HB2 -0.03 0.03 0.04 -0.04 1.87 1.86 1syoA1 LYS 53 HB3 -0.05 0.04 0.13 -0.04 1.79 1.87 1syoA1 LYS 53 HG2 -0.06 -0.10 0.09 -0.04 1.46 1.34 1syoA1 LYS 53 HG3 -0.04 0.02 -0.02 -0.04 1.46 1.38 1syoA1 LYS 53 HD2 -0.04 -0.01 0.01 -0.04 1.69 1.61 1syoA1 LYS 53 HD3 -0.04 0.01 0.00 -0.04 1.68 1.61 1syoA1 LYS 53 HE2 -0.05 0.00 0.00 -0.04 2.99 2.91 1syoA1 LYS 53 HE3 -0.05 -0.02 0.02 -0.04 2.99 2.90 1syoA1 THR 54 H -0.03 0.03 -0.21 -0.55 8.28 7.52 1syoA1 THR 54 HA -0.00 0.15 0.54 -0.75 4.39 4.32 1syoA1 THR 54 HB -0.00 0.03 0.09 -0.04 4.32 4.40 1syoA1 THR 54 HG23 -0.03 -0.01 -0.03 -0.04 1.22 1.11 1syoA1 ASP 55 H 0.01 0.15 -1.09 -0.55 8.40 6.92 1syoA1 ASP 55 HA 0.22 0.06 0.37 -0.75 4.63 4.52 1syoA1 ASP 55 HB2 0.07 0.09 -0.00 -0.04 2.71 2.82 1syoA1 ASP 55 HB3 0.08 -0.00 0.01 -0.04 2.70 2.74 1syoA1 SER 56 H 0.10 0.33 -0.03 -0.55 8.46 8.31 1syoA1 SER 56 HA 0.17 0.21 0.98 -0.75 4.49 5.10 1syoA1 SER 56 HB2 0.07 -0.02 0.03 -0.04 3.95 3.99 1syoA1 SER 56 HB3 0.05 0.18 -0.10 -0.04 3.93 4.02 1syoA1 PHE 57 H 0.27 0.22 0.18 -0.55 8.34 8.46 1syoA1 PHE 57 HA -0.03 0.26 1.13 -0.75 4.62 5.23 1syoA1 PHE 57 HB2 -0.07 0.07 0.21 -0.04 3.15 3.31 1syoA1 PHE 57 HB3 -0.06 0.01 -0.10 -0.04 3.06 2.87 1syoA1 PHE 57 HD2 -0.18 -0.05 -0.24 -0.04 7.28 6.77 1syoA1 PHE 57 HE2 -0.39 0.02 -0.16 -0.04 7.38 6.81 1syoA1 PHE 57 HZ -0.33 -0.00 -0.10 -0.04 7.32 6.85 1syoA1 HIS 58 H 0.06 0.88 0.30 -0.55 8.41 9.12 1syoA1 HIS 58 HA 0.04 0.14 0.94 -0.75 4.63 4.99 1syoA1 HIS 58 HB2 0.00 -0.04 -0.12 -0.04 3.26 3.07 1syoA1 HIS 58 HB3 -0.02 -0.06 0.08 -0.04 3.20 3.16 1syoA1 HIS 58 HD2 0.06 -0.04 -0.13 -0.04 6.97 6.81 1syoA1 HIS 58 HE1 0.04 -0.02 0.01 -0.04 7.75 7.73 1syoA1 SER 59 H -0.13 0.19 0.17 -0.55 8.46 8.14 1syoA1 SER 59 HA -0.04 0.04 0.86 -0.75 4.49 4.59 1syoA1 SER 59 HB2 -0.02 0.23 0.22 -0.04 3.95 4.33 1syoA1 SER 59 HB3 -0.08 -0.06 0.20 -0.04 3.93 3.94 1syoA1 VAL 60 H -0.06 0.49 0.29 -0.55 8.24 8.41 1syoA1 VAL 60 HA -0.08 0.19 0.82 -0.75 4.13 4.31 1syoA1 VAL 60 HB -0.18 0.03 0.05 -0.04 2.12 1.97 1syoA1 VAL 60 HG13 -0.24 0.03 -0.21 -0.04 0.97 0.50 1syoA1 VAL 60 HG23 -0.16 -0.01 -0.19 -0.04 0.95 0.55 1syoA1 GLY 61 H -0.04 0.16 -0.10 -0.55 8.43 7.90 1syoA1 GLY 61 HA2 0.11 0.25 0.25 -0.51 4.01 4.11 1syoA1 GLY 61 HA3 0.04 0.01 0.28 -0.51 4.01 3.83 1syoA1 ASP 62 H 0.11 0.68 0.05 -0.55 8.40 8.69 1syoA1 ASP 62 HA -0.01 0.13 1.04 -0.75 4.63 5.04 1syoA1 ASP 62 HB2 0.03 -0.05 0.03 -0.04 2.71 2.68 1syoA1 ASP 62 HB3 0.06 0.14 0.13 -0.04 2.70 3.00 1syoA1 SER 63 H -0.01 0.94 0.32 -0.55 8.46 9.16 1syoA1 SER 63 HA 0.21 0.09 0.35 -0.75 4.49 4.39 1syoA1 SER 63 HB2 0.07 0.04 -0.14 -0.04 3.95 3.87 1syoA1 SER 63 HB3 -0.02 0.00 -0.14 -0.04 3.93 3.72 1syoA1 LEU 64 H 0.06 0.05 -0.23 -0.55 8.37 7.70 1syoA1 LEU 64 HA 0.06 0.19 0.61 -0.75 4.35 4.45 1syoA1 LEU 64 HB2 0.04 -0.02 -0.03 -0.04 1.64 1.59 1syoA1 LEU 64 HB3 0.03 0.03 0.14 -0.04 1.64 1.79 1syoA1 LEU 64 HG 0.03 -0.07 0.02 -0.04 1.64 1.58 1syoA1 LEU 64 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.90 1syoA1 LEU 64 HD23 0.03 0.02 -0.12 -0.04 0.89 0.78 1syoA1 LEU 65 H 0.13 0.40 -0.54 -0.55 8.37 7.81 1syoA1 LEU 65 HA 0.04 0.19 0.81 -0.75 4.35 4.63 1syoA1 LEU 65 HB2 0.10 0.18 0.18 -0.04 1.64 2.05 1syoA1 LEU 65 HB3 0.05 -0.05 0.14 -0.04 1.64 1.74 1syoA1 LEU 65 HG 0.04 0.07 -0.16 -0.04 1.64 1.54 1syoA1 LEU 65 HD13 0.05 -0.09 -0.30 -0.04 0.93 0.54 1syoA1 LEU 65 HD23 0.04 0.01 -0.29 -0.04 0.89 0.60 1syoA1 LYS 66 H 0.06 0.18 -0.23 -0.55 8.42 7.87 1syoA1 LYS 66 HA -0.11 0.35 1.00 -0.75 4.32 4.81 1syoA1 LYS 66 HB2 0.18 0.05 0.08 -0.04 1.87 2.14 1syoA1 LYS 66 HB3 0.03 -0.00 0.11 -0.04 1.79 1.89 1syoA1 LYS 66 HG2 -0.17 -0.09 -0.36 -0.04 1.46 0.81 1syoA1 LYS 66 HG3 -0.50 0.00 -0.02 -0.04 1.46 0.89 1syoA1 LYS 66 HD2 -0.11 -0.05 -0.06 -0.04 1.69 1.42 1syoA1 LYS 66 HD3 0.13 0.09 0.02 -0.04 1.68 1.88 1syoA1 LYS 66 HE2 0.01 0.06 0.02 -0.04 2.99 3.03 1syoA1 LYS 66 HE3 -0.07 -0.07 -0.07 -0.04 2.99 2.74 1syoA1 THR 67 H -0.21 0.59 0.37 -0.55 8.28 8.48 1syoA1 THR 67 HA -0.06 0.14 0.85 -0.75 4.39 4.56 1syoA1 THR 67 HB -0.06 -0.07 0.17 -0.04 4.32 4.32 1syoA1 THR 67 HG23 -0.03 -0.01 -0.09 -0.04 1.22 1.05 1syoA1 ALA 68 H -0.08 0.18 0.15 -0.55 8.40 8.10 1syoA1 ALA 68 HA -0.11 0.35 1.28 -0.75 4.34 5.12 1syoA1 ALA 68 HB3 -0.18 0.02 0.03 -0.04 1.41 1.24 1syoA1 SER 69 H -0.05 0.53 0.31 -0.55 8.46 8.71 1syoA1 SER 69 HA -0.03 0.16 0.74 -0.75 4.49 4.61 1syoA1 SER 69 HB2 0.01 -0.10 0.17 -0.04 3.95 4.00 1syoA1 SER 69 HB3 0.00 0.06 -0.07 -0.04 3.93 3.88 1syoA1 ARG 70 H 0.02 0.11 0.15 -0.55 8.46 8.19 1syoA1 ARG 70 HA 0.03 0.12 0.43 -0.75 4.34 4.17 1syoA1 ARG 70 HB2 0.03 -0.00 0.17 -0.04 1.90 2.06 1syoA1 ARG 70 HB3 0.06 -0.11 0.21 -0.04 1.80 1.91 1syoA1 ARG 70 HG2 0.09 0.09 -0.15 -0.04 1.67 1.65 1syoA1 ARG 70 HG3 0.06 0.03 0.03 -0.04 1.67 1.75 1syoA1 ARG 70 HD2 0.06 0.03 0.01 -0.04 3.22 3.28 1syoA1 ARG 70 HD3 0.05 0.00 0.02 -0.04 3.22 3.25 1syoA1 SER 71 H 0.09 0.03 0.01 -0.55 8.46 8.05 1syoA1 SER 71 HA 0.28 0.30 0.99 -0.75 4.49 5.31 1syoA1 SER 71 HB2 0.10 -0.12 0.17 -0.04 3.95 4.06 1syoA1 SER 71 HB3 0.14 0.02 0.38 -0.04 3.93 4.43 1syoA1 LEU 72 H 0.13 0.22 -0.42 -0.55 8.37 7.75 1syoA1 LEU 72 HA 0.27 0.30 0.97 -0.75 4.35 5.13 1syoA1 LEU 72 HB2 0.10 0.02 -0.22 -0.04 1.64 1.50 1syoA1 LEU 72 HB3 0.07 -0.10 -0.02 -0.04 1.64 1.55 1syoA1 LEU 72 HG 0.06 0.03 -0.43 -0.04 1.64 1.26 1syoA1 LEU 72 HD13 0.13 0.04 -0.13 -0.04 0.93 0.93 1syoA1 LEU 72 HD23 0.06 -0.01 -0.12 -0.04 0.89 0.78 1syoA1 LEU 73 H 0.27 0.65 0.29 -0.55 8.37 9.03 1syoA1 LEU 73 HA -0.11 0.27 1.12 -0.75 4.35 4.87 1syoA1 LEU 73 HB2 0.50 -0.01 0.12 -0.04 1.64 2.21 1syoA1 LEU 73 HB3 -0.26 0.02 -0.07 -0.04 1.64 1.29 1syoA1 LEU 73 HG -0.07 -0.02 -0.22 -0.04 1.64 1.30 1syoA1 LEU 73 HD13 0.10 0.00 -0.10 -0.04 0.93 0.89 1syoA1 LEU 73 HD23 -0.25 0.02 0.01 -0.04 0.89 0.64 1syoA1 GLU 74 H -0.25 0.64 0.38 -0.55 8.60 8.82 1syoA1 GLU 74 HA -0.06 0.30 1.15 -0.75 4.29 4.93 1syoA1 GLU 74 HB2 -0.07 -0.03 0.18 -0.04 2.09 2.12 1syoA1 GLU 74 HB3 -0.01 0.02 0.06 -0.04 1.99 2.02 1syoA1 GLU 74 HG2 0.03 -0.01 -0.16 -0.04 2.34 2.16 1syoA1 GLU 74 HG3 -0.02 0.03 -0.17 -0.04 2.34 2.14 1syoA1 PHE 75 H 0.11 0.71 0.38 -0.55 8.34 8.99 1syoA1 PHE 75 HA 0.04 0.31 1.00 -0.75 4.62 5.21 1syoA1 PHE 75 HB2 0.05 -0.07 0.19 -0.04 3.15 3.28 1syoA1 PHE 75 HB3 0.04 -0.11 -0.08 -0.04 3.06 2.86 1syoA1 PHE 75 HD2 0.05 0.09 -0.24 -0.04 7.28 7.14 1syoA1 PHE 75 HE2 0.10 0.05 -0.13 -0.04 7.38 7.36 1syoA1 PHE 75 HZ 0.11 0.02 -0.07 -0.04 7.32 7.34 1syoA1 ASN 76 H 0.11 0.65 0.31 -0.55 8.53 9.05 1syoA1 ASN 76 HA 0.09 0.18 0.85 -0.75 4.76 5.13 1syoA1 ASN 76 HB2 0.05 0.03 0.16 -0.04 2.88 3.08 1syoA1 ASN 76 HB3 0.05 0.08 0.16 -0.04 2.79 3.03 1syoA1 ASN 76 HD21 0.03 -0.04 -0.02 -0.04 7.03 6.95 1syoA1 ASN 76 HD22 0.03 0.02 0.02 -0.04 7.74 7.78 1syoA1 THR 77 H 0.06 0.37 0.22 -0.55 8.28 8.38 1syoA1 THR 77 HA 0.04 0.07 0.77 -0.75 4.39 4.52 1syoA1 THR 77 HB 0.01 -0.25 0.17 -0.04 4.32 4.21 1syoA1 THR 77 HG23 0.02 0.04 -0.46 -0.04 1.22 0.77 1syoA1 THR 78 H 0.02 0.03 0.18 -0.55 8.28 7.97 1syoA1 THR 78 HA 0.03 0.23 0.83 -0.75 4.39 4.72 1syoA1 THR 78 HB 0.02 0.02 0.06 -0.04 4.32 4.38 1syoA1 THR 78 HG23 0.02 0.00 -0.08 -0.04 1.22 1.12 1syoA1 VAL 79 H 0.02 -0.08 0.13 -0.55 8.24 7.76 1syoA1 VAL 79 HA 0.05 0.05 0.47 -0.75 4.13 3.94 1syoA1 VAL 79 HB 0.03 -0.03 0.12 -0.04 2.12 2.21 1syoA1 VAL 79 HG13 0.12 0.06 -0.03 -0.04 0.97 1.07 1syoA1 VAL 79 HG23 -0.01 -0.02 0.11 -0.04 0.95 0.99 1syoA1 ASN 80 H 0.06 0.09 0.24 -0.55 8.53 8.38 1syoA1 ASN 80 HA 0.08 0.05 1.05 -0.75 4.76 5.19 1syoA1 ASN 80 HB2 0.07 0.17 0.08 -0.04 2.88 3.15 1syoA1 ASN 80 HB3 0.05 -0.06 0.01 -0.04 2.79 2.75 1syoA1 ASN 80 HD21 0.03 -0.04 0.05 -0.04 7.03 7.03 1syoA1 ASN 80 HD22 0.04 0.00 0.02 -0.04 7.74 7.76 1syoA1 CYS 81 H 0.11 0.69 0.19 -0.55 8.50 8.94 1syoA1 CYS 81 HA 0.09 0.11 0.45 -0.75 4.58 4.47 1syoA1 CYS 81 HB2 0.08 0.06 -0.05 -0.04 2.97 3.02 1syoA1 CYS 81 HB3 0.06 -0.18 0.00 -0.04 2.97 2.81 1syoA1 LYS 82 H 0.04 0.10 0.08 -0.55 8.42 8.09 1syoA1 LYS 82 HA 0.03 0.10 0.35 -0.75 4.32 4.04 1syoA1 LYS 82 HB2 0.02 0.02 0.06 -0.04 1.87 1.93 1syoA1 LYS 82 HB3 0.02 0.02 0.12 -0.04 1.79 1.90 1syoA1 LYS 82 HG2 0.01 -0.03 0.04 -0.04 1.46 1.43 1syoA1 LYS 82 HG3 0.01 -0.07 -0.04 -0.04 1.46 1.32 1syoA1 LYS 82 HD2 0.00 0.01 -0.02 -0.04 1.69 1.65 1syoA1 LYS 82 HD3 -0.00 -0.02 -0.04 -0.04 1.68 1.57 1syoA1 LYS 82 HE2 0.01 -0.01 -0.31 -0.04 2.99 2.63 1syoA1 LYS 82 HE3 0.01 0.03 -0.13 -0.04 2.99 2.86 1syoA1 GLN 83 H 0.03 -0.03 -0.30 -0.55 8.47 7.62 1syoA1 GLN 83 HA 0.04 0.06 0.61 -0.75 4.36 4.32 1syoA1 GLN 83 HB2 -0.02 -0.04 0.01 -0.04 2.15 2.05 1syoA1 GLN 83 HB3 -0.05 -0.06 0.03 -0.04 2.02 1.90 1syoA1 GLN 83 HG2 0.22 0.18 -0.27 -0.04 2.40 2.49 1syoA1 GLN 83 HG3 0.07 -0.02 -0.01 -0.04 2.39 2.38 1syoA1 GLN 83 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.87 1syoA1 GLN 83 HE22 0.06 0.02 -0.03 -0.04 7.69 7.70 1syoA1 GLN 84 H 0.06 0.09 0.16 -0.55 8.47 8.23 1syoA1 GLN 84 HA 0.06 0.09 0.37 -0.75 4.36 4.12 1syoA1 GLN 84 HB2 0.04 0.04 0.14 -0.04 2.15 2.33 1syoA1 GLN 84 HB3 0.05 -0.02 0.06 -0.04 2.02 2.07 1syoA1 GLN 84 HG2 0.03 0.03 -0.14 -0.04 2.40 2.28 1syoA1 GLN 84 HG3 0.03 -0.00 0.07 -0.04 2.39 2.45 1syoA1 GLN 84 HE21 0.02 -0.01 0.01 -0.04 6.97 6.95 1syoA1 GLN 84 HE22 0.02 0.01 0.02 -0.04 7.69 7.70 1syoA1 ASN 85 H 0.04 0.14 0.14 -0.55 8.53 8.31 1syoA1 ASN 85 HA -0.01 0.00 0.32 -0.75 4.76 4.32 1syoA1 ASN 85 HB2 -0.00 0.28 0.17 -0.04 2.88 3.29 1syoA1 ASN 85 HB3 -0.07 -0.02 0.17 -0.04 2.79 2.82 1syoA1 ASN 85 HD21 0.02 -0.03 -0.11 -0.04 7.03 6.87 1syoA1 ASN 85 HD22 0.04 0.10 -0.19 -0.04 7.74 7.64 1syoA1 HIS 86 H 0.13 0.29 -0.38 -0.55 8.41 7.90 1syoA1 HIS 86 HA 0.03 0.16 0.92 -0.75 4.63 4.99 1syoA1 HIS 86 HB2 0.03 0.26 -0.03 -0.04 3.26 3.49 1syoA1 HIS 86 HB3 0.04 -0.05 -0.09 -0.04 3.20 3.06 1syoA1 HIS 86 HD2 0.04 0.04 -0.02 -0.04 6.97 6.99 1syoA1 HIS 86 HE1 0.03 -0.03 -0.07 -0.04 7.75 7.63 1syoA1 LYS 87 H 0.09 0.22 0.15 -0.55 8.42 8.32 1syoA1 LYS 87 HA 0.09 0.05 1.08 -0.75 4.32 4.79 1syoA1 LYS 87 HB2 0.05 -0.04 0.01 -0.04 1.87 1.85 1syoA1 LYS 87 HB3 0.06 0.09 -0.20 -0.04 1.79 1.70 1syoA1 LYS 87 HG2 0.05 0.06 -0.40 -0.04 1.46 1.13 1syoA1 LYS 87 HG3 0.04 -0.15 -0.39 -0.04 1.46 0.91 1syoA1 LYS 87 HD2 0.02 -0.04 -0.04 -0.04 1.69 1.59 1syoA1 LYS 87 HD3 0.03 0.15 0.01 -0.04 1.68 1.83 1syoA1 LYS 87 HE2 0.02 -0.08 -0.09 -0.04 2.99 2.80 1syoA1 LYS 87 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.92 1syoA1 ILE 88 H 0.09 0.56 0.18 -0.55 8.25 8.53 1syoA1 ILE 88 HA 0.13 0.23 0.57 -0.75 4.18 4.36 1syoA1 ILE 88 HB 0.06 -0.11 0.09 -0.04 1.89 1.89 1syoA1 ILE 88 HG12 0.17 0.05 0.01 -0.04 1.49 1.68 1syoA1 ILE 88 HG13 0.12 0.01 -0.17 -0.04 1.21 1.13 1syoA1 ILE 88 HG23 0.16 0.05 0.00 -0.04 0.93 1.10 1syoA1 ILE 88 HD13 0.20 -0.02 -0.05 -0.04 0.88 0.96 1syoA1 GLN 89 H 0.15 0.41 0.48 -0.55 8.47 8.97 1syoA1 GLN 89 HA 0.11 0.25 0.76 -0.75 4.36 4.73 1syoA1 GLN 89 HB2 0.08 -0.02 0.10 -0.04 2.15 2.27 1syoA1 GLN 89 HB3 0.09 -0.00 0.02 -0.04 2.02 2.08 1syoA1 GLN 89 HG2 0.09 0.13 -0.03 -0.04 2.40 2.56 1syoA1 GLN 89 HG3 0.04 -0.12 -0.07 -0.04 2.39 2.20 1syoA1 GLN 89 HE21 0.09 -0.03 -0.08 -0.04 6.97 6.91 1syoA1 GLN 89 HE22 0.05 -0.06 -0.12 -0.04 7.69 7.53 1syoA1 SER 90 H 0.18 0.54 0.50 -0.55 8.46 9.13 1syoA1 SER 90 HA 0.15 0.21 1.10 -0.75 4.49 5.20 1syoA1 SER 90 HB2 0.28 -0.07 0.10 -0.04 3.95 4.22 1syoA1 SER 90 HB3 0.28 -0.01 -0.02 -0.04 3.93 4.14 1syoA1 SER 91 H 0.15 0.65 0.39 -0.55 8.46 9.11 1syoA1 SER 91 HA 0.13 0.31 1.09 -0.75 4.49 5.26 1syoA1 SER 91 HB2 0.05 -0.01 -0.13 -0.04 3.95 3.83 1syoA1 SER 91 HB3 0.11 -0.06 0.09 -0.04 3.93 4.04 1syoA1 ILE 92 H 0.18 0.74 0.31 -0.55 8.25 8.93 1syoA1 ILE 92 HA 0.18 0.22 1.05 -0.75 4.18 4.88 1syoA1 ILE 92 HB 0.32 -0.02 0.07 -0.04 1.89 2.21 1syoA1 ILE 92 HG12 0.13 -0.00 -0.23 -0.04 1.49 1.35 1syoA1 ILE 92 HG13 0.29 -0.06 -0.48 -0.04 1.21 0.92 1syoA1 ILE 92 HG23 -0.33 -0.01 -0.37 -0.04 0.93 0.18 1syoA1 ILE 92 HD13 0.28 0.00 -0.20 -0.04 0.88 0.92 1syoA1 THR 93 H 0.05 0.58 0.30 -0.55 8.28 8.65 1syoA1 THR 93 HA 0.12 0.23 0.94 -0.75 4.39 4.93 1syoA1 THR 93 HB 0.03 -0.08 0.24 -0.04 4.32 4.48 1syoA1 THR 93 HG23 0.06 0.02 -0.05 -0.04 1.22 1.20 1syoA1 PHE 94 H 0.29 0.73 0.22 -0.55 8.34 9.03 1syoA1 PHE 94 HA 0.03 0.23 1.03 -0.75 4.62 5.15 1syoA1 PHE 94 HB2 0.14 -0.04 0.08 -0.04 3.15 3.28 1syoA1 PHE 94 HB3 -0.24 0.01 -0.04 -0.04 3.06 2.75 1syoA1 PHE 94 HD2 -0.23 -0.00 -0.20 -0.04 7.28 6.81 1syoA1 PHE 94 HE2 -0.39 -0.03 -0.13 -0.04 7.38 6.79 1syoA1 PHE 94 HZ 0.26 -0.03 -0.15 -0.04 7.32 7.36 1syoA1 LEU 95 H 0.02 0.65 0.28 -0.55 8.37 8.77 1syoA1 LEU 95 HA 0.04 0.18 0.94 -0.75 4.35 4.76 1syoA1 LEU 95 HB2 0.00 -0.07 -0.04 -0.04 1.64 1.49 1syoA1 LEU 95 HB3 -0.01 0.03 0.07 -0.04 1.64 1.69 1syoA1 LEU 95 HG 0.02 -0.06 -0.28 -0.04 1.64 1.28 1syoA1 LEU 95 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.85 1syoA1 LEU 95 HD23 0.04 0.07 -0.33 -0.04 0.89 0.63 1syoA1 CYS 96 H 0.02 0.16 0.05 -0.55 8.50 8.19 1syoA1 CYS 96 HA -0.01 0.19 0.19 -0.75 4.58 4.20 1syoA1 CYS 96 HB2 0.08 0.13 -0.04 -0.04 2.97 3.11 1syoA1 CYS 96 HB3 0.10 -0.06 -0.40 -0.04 2.97 2.56 1syoA1 GLY 97 H -0.01 0.41 -0.28 -0.55 8.43 8.01 1syoA1 GLY 97 HA2 0.20 0.17 0.62 -0.51 4.01 4.49 1syoA1 GLY 97 HA3 0.04 0.01 -0.06 -0.51 4.01 3.49 1syoA1 LYS 98 H -0.01 0.13 0.03 -0.55 8.42 8.02 1syoA1 LYS 98 HA -0.23 0.24 0.78 -0.75 4.32 4.35 1syoA1 LYS 98 HB2 -0.13 -0.01 0.02 -0.04 1.87 1.71 1syoA1 LYS 98 HB3 -0.15 0.04 0.09 -0.04 1.79 1.73 1syoA1 LYS 98 HG2 -0.99 0.04 -0.12 -0.04 1.46 0.35 1syoA1 LYS 98 HG3 -0.79 -0.07 -0.18 -0.04 1.46 0.37 1syoA1 LYS 98 HD2 -0.37 -0.02 -0.05 -0.04 1.69 1.20 1syoA1 LYS 98 HD3 -0.30 -0.01 -0.02 -0.04 1.68 1.30 1syoA1 LYS 98 HE2 -0.84 -0.05 -0.00 -0.04 2.99 2.05 1syoA1 LYS 98 HE3 -2.21 -0.05 -0.09 -0.04 2.99 0.60 1syoA1 THR 99 H 0.01 0.11 -0.10 -0.55 8.28 7.76 1syoA1 THR 99 HA 0.06 0.28 0.65 -0.75 4.39 4.62 1syoA1 THR 99 HB 0.08 -0.04 0.13 -0.04 4.32 4.46 1syoA1 THR 99 HG23 0.03 0.05 -0.22 -0.04 1.22 1.04 1syoA1 LEU 100 H 0.14 0.26 0.10 -0.55 8.37 8.32 1syoA1 LEU 100 HA 0.08 -0.13 0.44 -0.75 4.35 3.98 1syoA1 LEU 100 HB2 0.32 0.03 0.02 -0.04 1.64 1.96 1syoA1 LEU 100 HB3 0.50 0.10 -0.10 -0.04 1.64 2.10 1syoA1 LEU 100 HG 0.19 -0.02 -0.06 -0.04 1.64 1.71 1syoA1 LEU 100 HD13 0.48 0.04 -0.22 -0.04 0.93 1.19 1syoA1 LEU 100 HD23 0.09 -0.03 -0.08 -0.04 0.89 0.83 1syoA1 GLY 101 H 0.19 -0.07 -0.31 -0.55 8.43 7.69 1syoA1 GLY 101 HA2 0.13 -0.07 0.24 -0.51 4.01 3.80 1syoA1 GLY 101 HA3 0.23 0.33 0.30 -0.51 4.01 4.36 1syoA1 THR 102 H 0.00 0.21 0.17 -0.55 8.28 8.11 1syoA1 THR 102 HA -0.31 0.23 0.74 -0.75 4.39 4.29 1syoA1 THR 102 HB -0.89 0.11 -0.01 -0.04 4.32 3.49 1syoA1 THR 102 HG23 -0.43 -0.00 -0.37 -0.04 1.22 0.38 1syoA1 PRO 103 HA -0.65 0.15 0.54 -0.51 4.44 3.97 1syoA1 PRO 103 HB2 -0.40 -0.02 -0.11 -0.04 2.28 1.71 1syoA1 PRO 103 HB3 -1.25 0.02 -0.05 -0.04 2.02 0.70 1syoA1 PRO 103 HG2 -0.25 0.06 -0.03 -0.04 2.03 1.76 1syoA1 PRO 103 HG3 -0.64 0.03 -0.10 -0.04 2.03 1.29 1syoA1 PRO 103 HD2 -0.30 0.11 0.17 -0.04 3.68 3.62 1syoA1 PRO 103 HD3 -2.46 0.15 0.04 -0.04 3.65 1.34 1syoA1 GLU 104 H -0.10 0.89 0.54 -0.55 8.60 9.39 1syoA1 GLU 104 HA 0.04 0.04 0.76 -0.75 4.29 4.39 1syoA1 GLU 104 HB2 -0.01 0.00 0.23 -0.04 2.09 2.27 1syoA1 GLU 104 HB3 0.01 0.07 0.00 -0.04 1.99 2.03 1syoA1 GLU 104 HG2 -0.10 0.14 0.05 -0.04 2.34 2.39 1syoA1 GLU 104 HG3 -0.04 -0.04 0.03 -0.04 2.34 2.25 1syoA1 PHE 105 H 0.24 0.11 0.25 -0.55 8.34 8.39 1syoA1 PHE 105 HA -0.37 0.10 0.58 -0.75 4.62 4.18 1syoA1 PHE 105 HB2 -0.01 -0.10 0.07 -0.04 3.15 3.07 1syoA1 PHE 105 HB3 -0.01 0.09 0.26 -0.04 3.06 3.35 1syoA1 PHE 105 HD2 -0.53 0.04 -0.04 -0.04 7.28 6.71 1syoA1 PHE 105 HE2 -0.11 -0.01 -0.16 -0.04 7.38 7.05 1syoA1 PHE 105 HZ -0.01 -0.06 -0.08 -0.04 7.32 7.12 1syoA1 VAL 106 H -0.74 0.54 0.37 -0.55 8.24 7.86 1syoA1 VAL 106 HA -0.32 0.20 0.99 -0.75 4.13 4.26 1syoA1 VAL 106 HB -0.20 -0.02 0.01 -0.04 2.12 1.86 1syoA1 VAL 106 HG13 -0.10 0.02 -0.19 -0.04 0.97 0.66 1syoA1 VAL 106 HG23 -0.23 0.05 -0.21 -0.04 0.95 0.52 1syoA1 THR 107 H -1.01 0.35 0.30 -0.55 8.28 7.37 1syoA1 THR 107 HA -0.72 0.01 0.40 -0.75 4.39 3.32 1syoA1 THR 107 HB -0.26 0.33 0.04 -0.04 4.32 4.38 1syoA1 THR 107 HG23 -0.14 -0.02 -0.24 -0.04 1.22 0.77 1syoA1 ALA 108 H 0.10 0.23 0.24 -0.55 8.40 8.42 1syoA1 ALA 108 HA 0.01 0.34 1.12 -0.75 4.34 5.06 1syoA1 ALA 108 HB3 0.07 0.00 -0.03 -0.04 1.41 1.41 1syoA1 THR 109 H -0.16 0.55 0.25 -0.55 8.28 8.37 1syoA1 THR 109 HA -0.01 0.19 0.75 -0.75 4.39 4.56 1syoA1 THR 109 HB 0.00 -0.03 0.16 -0.04 4.32 4.41 1syoA1 THR 109 HG23 0.06 0.05 -0.17 -0.04 1.22 1.12 1syoA1 ASP 110 H -0.01 0.19 0.14 -0.55 8.40 8.16 1syoA1 ASP 110 HA 0.01 0.09 0.33 -0.75 4.63 4.30 1syoA1 ASP 110 HB2 -0.00 0.04 0.16 -0.04 2.71 2.86 1syoA1 ASP 110 HB3 -0.01 -0.03 0.08 -0.04 2.70 2.70 1syoA1 CYS 111 H -0.01 -0.11 -0.58 -0.55 8.50 7.25 1syoA1 CYS 111 HA 0.08 0.22 0.92 -0.75 4.58 5.05 1syoA1 CYS 111 HB2 -0.03 -0.12 -0.06 -0.04 2.97 2.72 1syoA1 CYS 111 HB3 -0.00 0.04 -0.06 -0.04 2.97 2.90 1syoA1 VAL 112 H -0.04 -0.03 0.05 -0.55 8.24 7.67 1syoA1 VAL 112 HA 0.05 0.41 1.21 -0.75 4.13 5.04 1syoA1 VAL 112 HB -0.09 -0.09 0.01 -0.04 2.12 1.90 1syoA1 VAL 112 HG13 -0.65 0.01 -0.28 -0.04 0.97 0.01 1syoA1 VAL 112 HG23 0.05 -0.01 -0.25 -0.04 0.95 0.70 1syoA1 HIS 113 H 0.19 0.73 0.43 -0.55 8.41 9.22 1syoA1 HIS 113 HA -0.03 0.06 1.07 -0.75 4.63 4.98 1syoA1 HIS 113 HB2 0.22 0.02 0.19 -0.04 3.26 3.65 1syoA1 HIS 113 HB3 0.00 -0.02 -0.01 -0.04 3.20 3.13 1syoA1 HIS 113 HD2 0.10 0.24 0.06 -0.04 6.97 7.32 1syoA1 HIS 113 HE1 0.19 -0.02 -0.14 -0.04 7.75 7.73 1syoA1 TYR 114 H -0.12 0.77 0.48 -0.55 8.29 8.86 1syoA1 TYR 114 HA 0.04 0.27 1.17 -0.75 4.56 5.30 1syoA1 TYR 114 HB2 -0.26 -0.03 0.18 -0.04 3.06 2.91 1syoA1 TYR 114 HB3 -0.11 0.03 0.07 -0.04 2.98 2.93 1syoA1 TYR 114 HD2 -0.05 0.09 -0.06 -0.04 7.15 7.08 1syoA1 TYR 114 HE2 -0.00 -0.02 -0.11 -0.04 6.85 6.67 1syoA1 PHE 115 H 0.26 0.68 0.51 -0.55 8.34 9.23 1syoA1 PHE 115 HA -0.04 0.16 0.98 -0.75 4.62 4.96 1syoA1 PHE 115 HB2 0.01 -0.01 -0.01 -0.04 3.15 3.09 1syoA1 PHE 115 HB3 -0.05 0.02 -0.11 -0.04 3.06 2.88 1syoA1 PHE 115 HD2 -0.00 0.10 -0.33 -0.04 7.28 7.00 1syoA1 PHE 115 HE2 -0.21 -0.03 -0.22 -0.04 7.38 6.88 1syoA1 PHE 115 HZ -1.49 -0.05 -0.23 -0.04 7.32 5.51 1syoA1 GLU 116 H 0.08 0.71 0.38 -0.55 8.60 9.22 1syoA1 GLU 116 HA 0.02 0.16 0.95 -0.75 4.29 4.66 1syoA1 GLU 116 HB2 -0.00 -0.02 -0.07 -0.04 2.09 1.96 1syoA1 GLU 116 HB3 0.01 -0.02 0.07 -0.04 1.99 2.00 1syoA1 GLU 116 HG2 0.02 -0.03 -0.07 -0.04 2.34 2.22 1syoA1 GLU 116 HG3 0.02 0.02 0.06 -0.04 2.34 2.39 1syoA1 TRP 117 H -0.00 0.61 0.21 -0.55 7.97 8.24 1syoA1 TRP 117 HA -0.15 0.20 0.93 -0.75 4.62 4.85 1syoA1 TRP 117 HB2 -0.39 -0.06 -0.36 -0.04 3.23 2.38 1syoA1 TRP 117 HB3 -0.66 0.00 0.02 -0.04 3.23 2.56 1syoA1 TRP 117 HD1 -0.15 0.09 -0.49 -0.04 7.22 6.63 1syoA1 TRP 117 HE1 -0.32 0.39 -0.30 -0.04 10.20 9.93 1syoA1 TRP 117 HE3 -0.23 -0.03 -0.18 -0.04 7.59 7.11 1syoA1 TRP 117 HZ2 -2.42 0.06 -0.11 -0.04 7.44 4.93 1syoA1 TRP 117 HZ3 -0.09 -0.04 -0.12 -0.04 7.13 6.83 1syoA1 TRP 117 HH2 -1.68 0.06 -0.05 -0.04 7.19 5.48 1syoA1 ARG 118 H 0.17 0.17 0.08 -0.55 8.46 8.32 1syoA1 ARG 118 HA 0.03 0.27 0.64 -0.75 4.34 4.53 1syoA1 ARG 118 HB2 0.02 -0.06 0.14 -0.04 1.90 1.96 1syoA1 ARG 118 HB3 0.01 0.00 -0.08 -0.04 1.80 1.70 1syoA1 ARG 118 HG2 -0.02 0.07 -0.08 -0.04 1.67 1.60 1syoA1 ARG 118 HG3 0.01 -0.07 -0.09 -0.04 1.67 1.48 1syoA1 ARG 118 HD2 -0.12 -0.01 -0.01 -0.04 3.22 3.04 1syoA1 ARG 118 HD3 -0.14 0.00 -0.02 -0.04 3.22 3.03 1syoA1 THR 119 H -0.07 0.85 0.25 -0.55 8.28 8.76 1syoA1 THR 119 HA -0.01 0.29 0.58 -0.75 4.39 4.49 1syoA1 THR 119 HB -0.59 0.15 -0.43 -0.04 4.32 3.40 1syoA1 THR 119 HG23 -0.62 -0.05 -0.18 -0.04 1.22 0.33 1syoA1 THR 120 H -0.03 0.36 -0.11 -0.55 8.28 7.95 1syoA1 THR 120 HA 0.01 0.25 0.34 -0.75 4.39 4.24 1syoA1 THR 120 HB 0.07 0.04 -0.31 -0.04 4.32 4.07 1syoA1 THR 120 HG23 0.04 0.05 -0.38 -0.04 1.22 0.89 1syoA1 ALA 121 H -0.20 0.07 -0.29 -0.55 8.40 7.43 1syoA1 ALA 121 HA -0.13 0.07 0.24 -0.75 4.34 3.76 1syoA1 ALA 121 HB3 -0.38 -0.01 -0.06 -0.04 1.41 0.93 1syoA1 ALA 122 H -0.39 0.28 -0.66 -0.55 8.40 7.07 1syoA1 ALA 122 HA -0.60 0.22 0.72 -0.75 4.34 3.92 1syoA1 ALA 122 HB3 -0.38 0.02 -0.18 -0.04 1.41 0.83 1syoA1 CYS 123 H -0.06 0.50 -0.36 -0.55 8.50 8.03 1syoA1 CYS 123 HA 0.08 0.05 0.82 -0.75 4.58 4.78 1syoA1 CYS 123 HB2 0.15 0.08 -0.02 -0.04 2.97 3.14 1syoA1 CYS 123 HB3 0.28 -0.05 -0.04 -0.04 2.97 3.11 1syoA1 LYS 124 H 0.09 0.44 0.31 -0.55 8.42 8.71 1syoA1 LYS 124 HA 0.05 0.04 0.39 -0.75 4.32 4.05 1syoA1 LYS 124 HB2 0.06 -0.11 0.21 -0.04 1.87 1.99 1syoA1 LYS 124 HB3 0.05 -0.07 0.08 -0.04 1.79 1.81 1syoA1 LYS 124 HG2 0.06 -0.05 0.06 -0.04 1.46 1.49 1syoA1 LYS 124 HG3 0.08 0.22 0.06 -0.04 1.46 1.78 1syoA1 LYS 124 HD2 0.06 0.52 0.15 -0.04 1.69 2.38 1syoA1 LYS 124 HD3 0.05 -0.12 0.02 -0.04 1.68 1.59 1syoA1 LYS 124 HE2 0.08 -0.09 -0.25 -0.04 2.99 2.68 1syoA1 LYS 124 HE3 0.06 -0.08 -0.07 -0.04 2.99 2.85 1syoA1 LYS 125 H 0.07 0.17 0.13 -0.55 8.42 8.24 1syoA1 LYS 125 HA -0.02 0.10 0.59 -0.75 4.32 4.23 1syoA1 LYS 125 HB2 -0.05 -0.05 0.23 -0.04 1.87 1.97 1syoA1 LYS 125 HB3 -0.12 -0.03 0.08 -0.04 1.79 1.68 1syoA1 LYS 125 HG2 -0.02 0.06 -0.01 -0.04 1.46 1.45 1syoA1 LYS 125 HG3 0.02 0.07 -0.04 -0.04 1.46 1.48 1syoA1 LYS 125 HD2 0.03 -0.14 -0.05 -0.04 1.69 1.49 1syoA1 LYS 125 HD3 -0.05 0.03 -0.02 -0.04 1.68 1.60 1syoA1 LYS 125 HE2 0.02 -0.06 -0.07 -0.04 2.99 2.84 1syoA1 LYS 125 HE3 0.00 0.06 -0.06 -0.04 2.99 2.95 1syoA1 ASN 126 H -0.02 0.28 0.20 -0.55 8.53 8.44 1syoA1 ASN 126 HA 0.02 0.15 0.24 -0.75 4.76 4.41 1syoA1 ASN 126 HB2 -0.02 -0.04 0.05 -0.04 2.88 2.83 1syoA1 ASN 126 HB3 0.00 -0.00 0.15 -0.04 2.79 2.90 1syoA1 ASN 126 HD21 0.01 0.03 0.10 -0.04 7.03 7.12 1syoA1 ASN 126 HD22 -0.00 -0.08 0.08 -0.04 7.74 7.69 1syoA1 ILE 127 H -0.18 0.03 -1.16 -0.55 8.25 6.39 1syoA1 ILE 127 HA -0.13 0.08 0.33 -0.75 4.18 3.70 1syoA1 ILE 127 HB -0.23 -0.06 0.01 -0.04 1.89 1.57 1syoA1 ILE 127 HG12 -0.32 0.07 -0.15 -0.04 1.49 1.05 1syoA1 ILE 127 HG13 -0.17 0.01 0.06 -0.04 1.21 1.06 1syoA1 ILE 127 HG23 -0.88 0.03 -0.06 -0.04 0.93 -0.02 1syoA1 ILE 127 HD13 -0.23 -0.02 -0.03 -0.04 0.88 0.56 1syoA1 PHE 128 H -0.16 0.25 -0.26 -0.55 8.34 7.61 1syoA1 PHE 128 HA -0.03 0.13 0.48 -0.75 4.62 4.44 1syoA1 PHE 128 HB2 -0.02 0.04 0.02 -0.04 3.15 3.15 1syoA1 PHE 128 HB3 -0.04 0.03 0.14 -0.04 3.06 3.16 1syoA1 PHE 128 HD2 -0.04 0.07 -0.03 -0.04 7.28 7.24 1syoA1 PHE 128 HE2 -0.07 -0.09 -0.05 -0.04 7.38 7.13 1syoA1 PHE 128 HZ -0.11 -0.06 -0.04 -0.04 7.32 7.07 1syoA1 LYS 129 H 0.03 0.40 -0.55 -0.55 8.42 7.75 1syoA1 LYS 129 HA 0.07 -0.02 0.60 -0.75 4.32 4.21 1syoA1 LYS 129 HB2 0.02 0.13 0.07 -0.04 1.87 2.04 1syoA1 LYS 129 HB3 0.04 0.08 -0.05 -0.04 1.79 1.81 1syoA1 LYS 129 HG2 0.03 -0.10 -0.20 -0.04 1.46 1.15 1syoA1 LYS 129 HG3 0.04 -0.05 -0.14 -0.04 1.46 1.27 1syoA1 LYS 129 HD2 0.02 0.01 0.03 -0.04 1.69 1.71 1syoA1 LYS 129 HD3 0.03 -0.02 -0.03 -0.04 1.68 1.62 1syoA1 LYS 129 HE2 0.03 -0.01 0.01 -0.04 2.99 2.98 1syoA1 LYS 129 HE3 0.01 -0.11 -0.06 -0.04 2.99 2.79 1syoA1 ALA 130 H 0.06 0.03 0.07 -0.55 8.40 8.02 1syoA1 ALA 130 HA 0.03 0.17 0.58 -0.75 4.34 4.36 1syoA1 ALA 130 HB3 0.06 -0.00 -0.03 -0.04 1.41 1.39 1syoA1 ASN 131 H 0.02 0.12 0.09 -0.55 8.53 8.22 1syoA1 ASN 131 HA 0.03 0.11 0.44 -0.75 4.76 4.58 1syoA1 ASN 131 HB2 0.01 -0.02 0.10 -0.04 2.88 2.92 1syoA1 ASN 131 HB3 0.01 -0.05 0.13 -0.04 2.79 2.83 1syoA1 ASN 131 HD21 0.02 0.01 0.00 -0.04 7.03 7.01 1syoA1 ASN 131 HD22 0.01 0.00 0.05 -0.04 7.74 7.77 1syoA1 LYS 132 H 0.04 0.04 -0.13 -0.55 8.42 7.82 1syoA1 LYS 132 HA 0.09 0.14 0.49 -0.75 4.32 4.29 1syoA1 LYS 132 HB2 0.05 0.08 -0.18 -0.04 1.87 1.78 1syoA1 LYS 132 HB3 0.04 -0.08 0.03 -0.04 1.79 1.73 1syoA1 LYS 132 HG2 0.08 0.13 -0.04 -0.04 1.46 1.60 1syoA1 LYS 132 HG3 0.11 -0.05 -0.31 -0.04 1.46 1.17 1syoA1 LYS 132 HD2 0.15 -0.07 0.09 -0.04 1.69 1.82 1syoA1 LYS 132 HD3 0.10 0.01 0.08 -0.04 1.68 1.83 1syoA1 LYS 132 HE2 0.13 -0.01 0.00 -0.04 2.99 3.07 1syoA1 LYS 132 HE3 0.26 0.04 -0.12 -0.04 2.99 3.13 1syoA1 GLU 133 H 0.13 0.31 0.12 -0.55 8.60 8.62 1syoA1 GLU 133 HA 0.09 0.32 1.03 -0.75 4.29 4.98 1syoA1 GLU 133 HB2 0.10 -0.10 -0.09 -0.04 2.09 1.96 1syoA1 GLU 133 HB3 0.15 -0.05 0.01 -0.04 1.99 2.07 1syoA1 GLU 133 HG2 0.13 0.13 0.01 -0.04 2.34 2.58 1syoA1 GLU 133 HG3 0.10 0.18 0.09 -0.04 2.34 2.67 1syoA1 VAL 134 H 0.05 0.59 0.25 -0.55 8.24 8.58 1syoA1 VAL 134 HA -0.37 0.23 0.84 -0.75 4.13 4.09 1syoA1 VAL 134 HB -0.36 -0.02 -0.23 -0.04 2.12 1.47 1syoA1 VAL 134 HG13 0.05 -0.01 -0.51 -0.04 0.97 0.47 1syoA1 VAL 134 HG23 0.00 0.07 -0.11 -0.04 0.95 0.86 1syoA1 PRO 135 HA -0.07 0.05 0.47 -0.51 4.44 4.38 1syoA1 PRO 135 HB2 -0.64 -0.05 0.24 -0.04 2.28 1.78 1syoA1 PRO 135 HB3 -0.94 0.06 0.16 -0.04 2.02 1.25 1syoA1 PRO 135 HG2 -1.20 0.05 0.09 -0.04 2.03 0.92 1syoA1 PRO 135 HG3 -2.44 0.09 0.06 -0.04 2.03 -0.30 1syoA1 PRO 135 HD2 -1.13 0.06 0.19 -0.04 3.68 2.76 1syoA1 PRO 135 HD3 -1.34 0.23 0.16 -0.04 3.65 2.66 1syoA1 CYS 136 H 0.20 0.15 0.16 -0.55 8.50 8.47 1syoA1 CYS 136 HA -0.11 0.21 1.00 -0.75 4.58 4.93 1syoA1 CYS 136 HB2 0.06 0.15 0.05 -0.04 2.97 3.19 1syoA1 CYS 136 HB3 0.06 -0.13 0.10 -0.04 2.97 2.95 1syoA1 TYR 137 H -0.39 0.37 -0.05 -0.55 8.29 7.68 1syoA1 TYR 137 HA -0.14 0.18 0.68 -0.75 4.56 4.53 1syoA1 TYR 137 HB2 -0.17 0.06 0.05 -0.04 3.06 2.95 1syoA1 TYR 137 HB3 -0.09 -0.07 -0.19 -0.04 2.98 2.60 1syoA1 TYR 137 HD2 -0.22 -0.10 -0.26 -0.04 7.15 6.52 1syoA1 TYR 137 HE2 0.22 0.10 0.01 -0.04 6.85 7.13 1syoA1 ALA 138 H -0.00 0.56 0.29 -0.55 8.40 8.70 1syoA1 ALA 138 HA -0.23 0.10 0.64 -0.75 4.34 4.10 1syoA1 ALA 138 HB3 -0.11 0.06 -0.12 -0.04 1.41 1.19 1syoA1 PHE 139 H 0.16 0.19 0.14 -0.55 8.34 8.28 1syoA1 PHE 139 HA 0.17 0.30 0.73 -0.75 4.62 5.07 1syoA1 PHE 139 HB2 0.07 0.01 0.05 -0.04 3.15 3.24 1syoA1 PHE 139 HB3 0.07 0.01 -0.11 -0.04 3.06 2.98 1syoA1 PHE 139 HD2 0.12 -0.01 -0.43 -0.04 7.28 6.92 1syoA1 PHE 139 HE2 0.15 0.17 -0.28 -0.04 7.38 7.39 1syoA1 PHE 139 HZ 0.05 0.00 -0.03 -0.04 7.32 7.30 1syoA1 ASP 140 H 0.31 0.35 0.19 -0.55 8.40 8.71 1syoA1 ASP 140 HA 0.07 0.22 0.69 -0.75 4.63 4.86 1syoA1 ASP 140 HB2 0.08 -0.08 0.26 -0.04 2.71 2.93 1syoA1 ASP 140 HB3 0.15 0.16 0.06 -0.04 2.70 3.02 1syoA1 ARG 141 H 0.05 0.21 0.18 -0.55 8.46 8.33 1syoA1 ARG 141 HA 0.02 0.15 0.43 -0.75 4.34 4.18 1syoA1 ARG 141 HB2 0.01 0.02 0.16 -0.04 1.90 2.05 1syoA1 ARG 141 HB3 0.01 -0.00 0.09 -0.04 1.80 1.86 1syoA1 ARG 141 HG2 -0.00 0.01 -0.04 -0.04 1.67 1.60 1syoA1 ARG 141 HG3 0.00 0.03 0.10 -0.04 1.67 1.76 1syoA1 ARG 141 HD2 0.00 -0.00 0.02 -0.04 3.22 3.20 1syoA1 ARG 141 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 1syoA1 GLU 142 H 0.04 0.05 -0.16 -0.55 8.60 7.98 1syoA1 GLU 142 HA -0.02 0.23 0.65 -0.75 4.29 4.40 1syoA1 GLU 142 HB2 -0.00 -0.05 0.07 -0.04 2.09 2.07 1syoA1 GLU 142 HB3 -0.03 0.04 0.16 -0.04 1.99 2.13 1syoA1 GLU 142 HG2 -0.02 0.04 0.01 -0.04 2.34 2.34 1syoA1 GLU 142 HG3 -0.01 -0.00 -0.12 -0.04 2.34 2.17 1syoA1 LEU 143 H 0.03 0.41 -0.75 -0.55 8.37 7.51 1syoA1 LEU 143 HA 0.04 0.12 0.16 -0.75 4.35 3.91 1syoA1 LEU 143 HB2 -0.05 0.12 -0.12 -0.04 1.64 1.54 1syoA1 LEU 143 HB3 -0.13 -0.09 0.11 -0.04 1.64 1.49 1syoA1 LEU 143 HG -0.09 0.05 -0.20 -0.04 1.64 1.36 1syoA1 LEU 143 HD13 -0.16 -0.01 -0.17 -0.04 0.93 0.55 1syoA1 LEU 143 HD23 -0.15 0.03 -0.08 -0.04 0.89 0.65 1syoA1 LYS 144 H 0.15 -0.05 -0.35 -0.55 8.42 7.62 1syoA1 LYS 144 HA 0.12 0.18 0.84 -0.75 4.32 4.71 1syoA1 LYS 144 HB2 0.07 -0.06 0.02 -0.04 1.87 1.86 1syoA1 LYS 144 HB3 -0.05 -0.02 0.02 -0.04 1.79 1.70 1syoA1 LYS 144 HG2 -0.08 0.09 -0.07 -0.04 1.46 1.35 1syoA1 LYS 144 HG3 -0.05 -0.02 -0.11 -0.04 1.46 1.24 1syoA1 LYS 144 HD2 -0.53 -0.03 0.01 -0.04 1.69 1.10 1syoA1 LYS 144 HD3 -0.63 -0.00 0.00 -0.04 1.68 1.01 1syoA1 LYS 144 HE2 -0.51 0.04 0.01 -0.04 2.99 2.49 1syoA1 LYS 144 HE3 -0.21 0.04 0.00 -0.04 2.99 2.79 1syoA1 LYS 145 H 0.12 0.11 0.18 -0.55 8.42 8.28 1syoA1 LYS 145 HA -0.15 0.23 0.63 -0.75 4.32 4.27 1syoA1 LYS 145 HB2 0.10 0.03 0.03 -0.04 1.87 1.99 1syoA1 LYS 145 HB3 -0.02 -0.08 0.14 -0.04 1.79 1.78 1syoA1 LYS 145 HG2 -0.20 0.02 -0.37 -0.04 1.46 0.87 1syoA1 LYS 145 HG3 -0.74 0.04 -0.16 -0.04 1.46 0.56 1syoA1 LYS 145 HD2 -0.09 0.00 -0.04 -0.04 1.69 1.52 1syoA1 LYS 145 HD3 -0.14 -0.03 -0.10 -0.04 1.68 1.37 1syoA1 LYS 145 HE2 -0.35 -0.00 -0.09 -0.04 2.99 2.51 1syoA1 LYS 145 HE3 -0.67 -0.02 -0.14 -0.04 2.99 2.11 1syoA1 HIS 146 H 0.06 0.73 0.26 -0.55 8.41 8.92 1syoA1 HIS 146 HA 0.01 0.22 0.59 -0.75 4.63 4.70 1syoA1 HIS 146 HB2 -0.04 -0.05 0.20 -0.04 3.26 3.33 1syoA1 HIS 146 HB3 -0.04 0.10 -0.05 -0.04 3.20 3.18 1syoA1 HIS 146 HD2 0.04 0.15 -0.05 -0.04 6.97 7.07 1syoA1 HIS 146 HE1 0.06 -0.07 0.05 -0.04 7.75 7.74 1syoA1 ASP 147 H 0.00 0.28 0.04 -0.55 8.40 8.17 1syoA1 ASP 147 HA 0.04 0.13 1.14 -0.75 4.63 5.19 1syoA1 ASP 147 HB2 -0.08 -0.05 -0.10 -0.04 2.71 2.44 1syoA1 ASP 147 HB3 -0.02 0.05 0.12 -0.04 2.70 2.81 1syoA1 LEU 148 H -0.07 0.59 0.33 -0.55 8.37 8.68 1syoA1 LEU 148 HA -0.22 0.17 0.68 -0.75 4.35 4.23 1syoA1 LEU 148 HB2 -0.29 0.12 0.03 -0.04 1.64 1.46 1syoA1 LEU 148 HB3 -0.33 -0.06 0.02 -0.04 1.64 1.24 1syoA1 LEU 148 HG -0.74 -0.06 -0.08 -0.04 1.64 0.73 1syoA1 LEU 148 HD13 -0.30 0.01 -0.34 -0.04 0.93 0.25 1syoA1 LEU 148 HD23 -1.45 -0.01 -0.15 -0.04 0.89 -0.76 1syoA1 ASN 149 H -0.05 0.07 -0.21 -0.55 8.53 7.79 1syoA1 ASN 149 HA -0.02 0.05 0.37 -0.75 4.76 4.41 1syoA1 ASN 149 HB2 -0.03 0.03 0.02 -0.04 2.88 2.85 1syoA1 ASN 149 HB3 -0.01 0.02 -0.10 -0.04 2.79 2.65 1syoA1 ASN 149 HD21 0.20 0.02 -0.08 -0.04 7.03 7.13 1syoA1 ASN 149 HD22 0.07 0.03 -0.03 -0.04 7.74 7.77 1syoA1 PRO 150 HA -0.10 0.08 0.33 -0.51 4.44 4.25 1syoA1 PRO 150 HB2 -0.86 0.03 -0.10 -0.04 2.28 1.31 1syoA1 PRO 150 HB3 -0.14 0.02 0.01 -0.04 2.02 1.87 1syoA1 PRO 150 HG2 0.03 0.08 -0.02 -0.04 2.03 2.08 1syoA1 PRO 150 HG3 -0.04 -0.00 -0.05 -0.04 2.03 1.90 1syoA1 PRO 150 HD2 -0.21 0.23 -0.21 -0.04 3.68 3.45 1syoA1 PRO 150 HD3 -0.08 -0.06 -0.07 -0.04 3.65 3.40 1syoA1 LEU 151 H -0.25 0.36 -0.62 -0.55 8.37 7.31 1syoA1 LEU 151 HA -0.03 0.15 0.69 -0.75 4.35 4.40 1syoA1 LEU 151 HB2 -0.28 0.13 -0.00 -0.04 1.64 1.45 1syoA1 LEU 151 HB3 -0.20 -0.06 -0.00 -0.04 1.64 1.34 1syoA1 LEU 151 HG -0.70 -0.03 -0.15 -0.04 1.64 0.73 1syoA1 LEU 151 HD13 -0.73 -0.03 -0.09 -0.04 0.93 0.04 1syoA1 LEU 151 HD23 -0.17 0.01 -0.12 -0.04 0.89 0.57 1syoA1 ILE 152 H -0.02 0.29 -0.05 -0.55 8.25 7.92 1syoA1 ILE 152 HA 0.14 -0.08 0.51 -0.75 4.18 3.99 1syoA1 ILE 152 HB 0.04 0.04 0.14 -0.04 1.89 2.07 1syoA1 ILE 152 HG12 0.07 0.40 0.02 -0.04 1.49 1.94 1syoA1 ILE 152 HG13 -0.00 -0.00 0.06 -0.04 1.21 1.23 1syoA1 ILE 152 HG23 0.08 -0.00 -0.17 -0.04 0.93 0.80 1syoA1 ILE 152 HD13 0.06 -0.06 0.03 -0.04 0.88 0.87 1syoA1 LYS 153 H 0.14 0.02 0.22 -0.55 8.42 8.25 1syoA1 LYS 153 HA 0.03 0.14 0.71 -0.75 4.32 4.44 1syoA1 LYS 153 HB2 0.01 -0.01 0.03 -0.04 1.87 1.86 1syoA1 LYS 153 HB3 -0.04 0.07 -0.18 -0.04 1.79 1.60 1syoA1 LYS 153 HG2 -0.13 0.01 -0.05 -0.04 1.46 1.25 1syoA1 LYS 153 HG3 -0.07 0.10 -0.02 -0.04 1.46 1.42 1syoA1 LYS 153 HD2 -0.31 -0.12 -0.25 -0.04 1.69 0.96 1syoA1 LYS 153 HD3 -0.20 0.04 -0.36 -0.04 1.68 1.11 1syoA1 LYS 153 HE2 -2.08 -0.03 -0.17 -0.04 2.99 0.67 1syoA1 LYS 153 HE3 -0.57 0.42 -0.11 -0.04 2.99 2.69 1syoA1 THR 154 H 0.01 0.19 0.14 -0.55 8.28 8.07 1syoA1 THR 154 HA 0.03 0.16 0.58 -0.75 4.39 4.40 1syoA1 THR 154 HB 0.05 0.00 0.12 -0.04 4.32 4.45 1syoA1 THR 154 HG23 0.02 0.01 0.03 -0.04 1.22 1.23 1syoA1 SER 155 H -0.01 0.08 -0.29 -0.55 8.46 7.69 1syoA1 SER 155 HA -0.02 0.11 0.56 -0.75 4.49 4.38 1syoA1 SER 155 HB2 -0.02 0.13 -0.12 -0.04 3.95 3.90 1syoA1 SER 155 HB3 -0.03 -0.07 -0.02 -0.04 3.93 3.77 1syoA1 GLY 156 H -0.04 0.23 0.10 -0.55 8.43 8.18 1syoA1 GLY 156 HA2 -0.07 -0.02 0.30 -0.51 4.01 3.72 1syoA1 GLY 156 HA3 -0.07 0.12 0.66 -0.51 4.01 4.20 1syoA1 ALA 157 H -0.06 0.20 0.19 -0.55 8.40 8.18 1syoA1 ALA 157 HA -0.04 0.16 0.49 -0.75 4.34 4.20 1syoA1 ALA 157 HB3 0.12 0.00 -0.14 -0.04 1.41 1.35 1syoA1 TYR 158 H 0.28 0.53 0.34 -0.55 8.29 8.89 1syoA1 TYR 158 HA 0.04 0.17 1.03 -0.75 4.56 5.04 1syoA1 TYR 158 HB2 -0.04 0.02 0.09 -0.04 3.06 3.08 1syoA1 TYR 158 HB3 -0.20 0.04 0.06 -0.04 2.98 2.84 1syoA1 TYR 158 HD2 0.16 0.10 0.07 -0.04 7.15 7.44 1syoA1 TYR 158 HE2 0.29 -0.01 0.02 -0.04 6.85 7.11 1syoA1 LEU 159 H 0.01 0.18 0.18 -0.55 8.37 8.19 1syoA1 LEU 159 HA -0.43 0.19 0.90 -0.75 4.35 4.25 1syoA1 LEU 159 HB2 -0.15 -0.05 0.08 -0.04 1.64 1.48 1syoA1 LEU 159 HB3 -0.17 -0.00 0.10 -0.04 1.64 1.54 1syoA1 LEU 159 HG -0.95 -0.06 -0.01 -0.04 1.64 0.57 1syoA1 LEU 159 HD13 -0.16 -0.01 -0.00 -0.04 0.93 0.71 1syoA1 LEU 159 HD23 -0.39 0.06 0.09 -0.04 0.89 0.61 1syoA1 VAL 160 H -0.25 0.73 0.37 -0.55 8.24 8.54 1syoA1 VAL 160 HA -0.23 0.27 0.67 -0.75 4.13 4.08 1syoA1 VAL 160 HB -0.13 -0.09 -0.02 -0.04 2.12 1.85 1syoA1 VAL 160 HG13 -0.13 0.01 -0.31 -0.04 0.97 0.51 1syoA1 VAL 160 HG23 -0.12 0.04 -0.17 -0.04 0.95 0.66 1syoA1 ASP 161 H -0.16 0.54 0.25 -0.55 8.40 8.48 1syoA1 ASP 161 HA -0.10 0.07 0.79 -0.75 4.63 4.63 1syoA1 ASP 161 HB2 -0.10 0.02 0.24 -0.04 2.71 2.83 1syoA1 ASP 161 HB3 -0.07 -0.02 0.08 -0.04 2.70 2.65 1syoA1 ASP 162 H -0.07 0.21 0.23 -0.55 8.40 8.22 1syoA1 ASP 162 HA -0.03 0.24 0.88 -0.75 4.63 4.97 1syoA1 ASP 162 HB2 0.01 0.03 0.02 -0.04 2.71 2.72 1syoA1 ASP 162 HB3 -0.00 0.01 -0.08 -0.04 2.70 2.59 1syoA1 SER 163 H -0.05 0.02 0.11 -0.55 8.46 8.00 1syoA1 SER 163 HA -0.03 0.03 0.31 -0.75 4.49 4.04 1syoA1 SER 163 HB2 -0.02 0.24 0.15 -0.04 3.95 4.27 1syoA1 SER 163 HB3 -0.02 -0.03 0.16 -0.04 3.93 4.00 1syoA1 ASP 164 H -0.03 -0.04 -0.19 -0.55 8.40 7.60 1syoA1 ASP 164 HA -0.02 0.19 0.67 -0.75 4.63 4.72 1syoA1 ASP 164 HB2 -0.01 0.06 -0.06 -0.04 2.71 2.67 1syoA1 ASP 164 HB3 -0.02 0.14 0.03 -0.04 2.70 2.81 1syoA1 PRO 165 HA -0.02 0.26 0.95 -0.51 4.44 5.12 1syoA1 PRO 165 HB2 -0.01 0.02 0.05 -0.04 2.28 2.30 1syoA1 PRO 165 HB3 -0.01 0.06 0.03 -0.04 2.02 2.06 1syoA1 PRO 165 HG2 -0.01 -0.02 0.15 -0.04 2.03 2.10 1syoA1 PRO 165 HG3 -0.01 0.08 0.08 -0.04 2.03 2.13 1syoA1 PRO 165 HD2 -0.02 0.05 0.26 -0.04 3.68 3.94 1syoA1 PRO 165 HD3 -0.02 0.29 0.13 -0.04 3.65 4.01 1syoA1 ASP 166 H -0.02 0.13 0.13 -0.55 8.40 8.09 1syoA1 ASP 166 HA -0.01 0.13 0.52 -0.75 4.63 4.52 1syoA1 ASP 166 HB2 -0.03 0.00 0.07 -0.04 2.71 2.72 1syoA1 ASP 166 HB3 -0.03 -0.00 0.09 -0.04 2.70 2.72 1syoA1 THR 167 H -0.01 0.07 -0.33 -0.55 8.28 7.46 1syoA1 THR 167 HA 0.01 0.28 1.12 -0.75 4.39 5.05 1syoA1 THR 167 HB 0.03 0.06 -0.05 -0.04 4.32 4.32 1syoA1 THR 167 HG23 -0.04 -0.03 -0.23 -0.04 1.22 0.89 1syoA1 SER 168 H 0.03 0.52 0.32 -0.55 8.46 8.79 1syoA1 SER 168 HA -0.11 0.15 0.84 -0.75 4.49 4.62 1syoA1 SER 168 HB2 0.04 0.02 -0.04 -0.04 3.95 3.93 1syoA1 SER 168 HB3 0.18 -0.05 0.08 -0.04 3.93 4.10 1syoA1 LEU 169 H -0.33 0.24 0.17 -0.55 8.37 7.90 1syoA1 LEU 169 HA -0.01 0.33 1.00 -0.75 4.35 4.92 1syoA1 LEU 169 HB2 -0.08 -0.04 -0.28 -0.04 1.64 1.20 1syoA1 LEU 169 HB3 -0.13 -0.05 0.08 -0.04 1.64 1.49 1syoA1 LEU 169 HG -0.30 -0.02 -0.13 -0.04 1.64 1.15 1syoA1 LEU 169 HD13 -0.12 -0.01 -0.23 -0.04 0.93 0.52 1syoA1 LEU 169 HD23 -0.19 0.03 -0.16 -0.04 0.89 0.53 1syoA1 PHE 170 H 0.28 0.55 0.32 -0.55 8.34 8.93 1syoA1 PHE 170 HA 0.01 0.42 1.18 -0.75 4.62 5.48 1syoA1 PHE 170 HB2 -0.00 -0.02 0.02 -0.04 3.15 3.11 1syoA1 PHE 170 HB3 0.01 -0.01 -0.01 -0.04 3.06 3.02 1syoA1 PHE 170 HD2 -0.01 0.07 -0.19 -0.04 7.28 7.11 1syoA1 PHE 170 HE2 -0.02 -0.01 -0.14 -0.04 7.38 7.17 1syoA1 PHE 170 HZ -0.02 -0.01 -0.11 -0.04 7.32 7.14 1syoA1 ILE 171 H 0.23 0.45 0.38 -0.55 8.25 8.75 1syoA1 ILE 171 HA 0.18 0.36 0.93 -0.75 4.18 4.90 1syoA1 ILE 171 HB 0.28 0.11 0.03 -0.04 1.89 2.27 1syoA1 ILE 171 HG12 0.10 -0.01 -0.05 -0.04 1.49 1.49 1syoA1 ILE 171 HG13 0.31 -0.01 -0.25 -0.04 1.21 1.22 1syoA1 ILE 171 HG23 0.07 -0.05 -0.34 -0.04 0.93 0.57 1syoA1 ILE 171 HD13 0.05 -0.01 -0.19 -0.04 0.88 0.69 1syoA1 ASN 172 H 0.22 0.56 0.32 -0.55 8.53 9.08 1syoA1 ASN 172 HA 0.37 0.10 0.92 -0.75 4.76 5.40 1syoA1 ASN 172 HB2 0.12 -0.07 -0.04 -0.04 2.88 2.85 1syoA1 ASN 172 HB3 0.13 0.38 -0.05 -0.04 2.79 3.21 1syoA1 ASN 172 HD21 0.08 0.27 0.04 -0.04 7.03 7.38 1syoA1 ASN 172 HD22 0.06 0.32 -0.38 -0.04 7.74 7.70 1syoA1 VAL 173 H 0.31 0.14 0.13 -0.55 8.24 8.28 1syoA1 VAL 173 HA 0.34 0.16 0.92 -0.75 4.13 4.79 1syoA1 VAL 173 HB 0.14 0.00 -0.12 -0.04 2.12 2.10 1syoA1 VAL 173 HG13 -0.02 0.00 -0.18 -0.04 0.97 0.73 1syoA1 VAL 173 HG23 0.26 0.00 -0.18 -0.04 0.95 0.99 1syoA1 CYS 174 H 0.31 0.18 0.08 -0.55 8.50 8.52 1syoA1 CYS 174 HA 0.22 0.02 0.25 -0.75 4.58 4.32 1syoA1 CYS 174 HB2 0.07 0.17 -0.19 -0.04 2.97 2.98 1syoA1 CYS 174 HB3 0.06 0.08 0.17 -0.04 2.97 3.23 1syoA1 ARG 175 H 0.20 0.16 -0.63 -0.55 8.46 7.64 1syoA1 ARG 175 HA 0.06 0.27 0.72 -0.75 4.34 4.64 1syoA1 ARG 175 HB2 0.09 -0.00 -0.07 -0.04 1.90 1.87 1syoA1 ARG 175 HB3 0.10 0.04 -0.18 -0.04 1.80 1.71 1syoA1 ARG 175 HG2 0.04 0.15 0.03 -0.04 1.67 1.85 1syoA1 ARG 175 HG3 0.06 -0.14 0.00 -0.04 1.67 1.55 1syoA1 ARG 175 HD2 0.06 -0.08 -0.06 -0.04 3.22 3.10 1syoA1 ARG 175 HD3 0.07 0.00 -0.09 -0.04 3.22 3.16 1syoA1 ASP 176 H 0.01 0.20 0.18 -0.55 8.40 8.24 1syoA1 ASP 176 HA -0.08 0.10 0.24 -0.75 4.63 4.14 1syoA1 ASP 176 HB2 -0.03 -0.01 -0.14 -0.04 2.71 2.49 1syoA1 ASP 176 HB3 -0.03 0.11 0.01 -0.04 2.70 2.75 1syoA1 ILE 177 H -0.02 0.73 0.28 -0.55 8.25 8.69 1syoA1 ILE 177 HA 0.02 0.13 0.47 -0.75 4.18 4.04 1syoA1 ILE 177 HB -0.02 0.01 -0.05 -0.04 1.89 1.79 1syoA1 ILE 177 HG12 0.07 -0.01 -0.17 -0.04 1.49 1.34 1syoA1 ILE 177 HG13 0.03 0.06 -0.00 -0.04 1.21 1.26 1syoA1 ILE 177 HG23 -0.04 0.03 -0.44 -0.04 0.93 0.44 1syoA1 ILE 177 HD13 0.05 -0.02 -0.39 -0.04 0.88 0.49 1syoA1 GLU 178 H -0.01 0.24 0.02 -0.55 8.60 8.31 1syoA1 GLU 178 HA -0.02 0.01 0.51 -0.75 4.29 4.04 1syoA1 GLU 178 HB2 -0.00 0.16 0.02 -0.04 2.09 2.23 1syoA1 GLU 178 HB3 -0.02 -0.11 0.11 -0.04 1.99 1.93 1syoA1 GLU 178 HG2 -0.01 0.00 0.01 -0.04 2.34 2.30 1syoA1 GLU 178 HG3 -0.01 0.16 0.02 -0.04 2.34 2.47 1syoA1 VAL 179 H -0.03 0.16 0.10 -0.55 8.24 7.91 1syoA1 VAL 179 HA -0.07 0.09 0.38 -0.75 4.13 3.79 1syoA1 VAL 179 HB -0.06 0.11 -0.11 -0.04 2.12 2.02 1syoA1 VAL 179 HG13 -0.06 0.08 -0.26 -0.04 0.97 0.69 1syoA1 VAL 179 HG23 -0.04 0.00 0.00 -0.04 0.95 0.88 1syoA1 LEU 180 H -0.03 0.01 -0.00 -0.55 8.37 7.80 1syoA1 LEU 180 HA -0.03 0.08 0.31 -0.75 4.35 3.95 1syoA1 LEU 180 HB2 -0.03 -0.07 0.06 -0.04 1.64 1.56 1syoA1 LEU 180 HB3 -0.03 0.04 -0.01 -0.04 1.64 1.60 1syoA1 LEU 180 HG -0.02 -0.08 0.10 -0.04 1.64 1.60 1syoA1 LEU 180 HD13 -0.02 0.02 0.01 -0.04 0.93 0.90 1syoA1 LEU 180 HD23 -0.02 0.01 0.04 -0.04 0.89 0.88 1syoA1 ARG 181 H -0.03 0.08 -0.26 -0.55 8.46 7.70 1syoA1 ARG 181 HA -0.04 0.24 0.91 -0.75 4.34 4.70 1syoA1 ARG 181 HB2 -0.03 0.00 0.16 -0.04 1.90 1.99 1syoA1 ARG 181 HB3 -0.03 -0.01 0.06 -0.04 1.80 1.77 1syoA1 ARG 181 HG2 -0.03 -0.01 -0.04 -0.04 1.67 1.55 1syoA1 ARG 181 HG3 -0.03 0.06 -0.26 -0.04 1.67 1.40 1syoA1 ARG 181 HD2 -0.03 0.01 -0.07 -0.04 3.22 3.09 1syoA1 ARG 181 HD3 -0.03 -0.10 -0.02 -0.04 3.22 3.03 1syoA1 ALA 182 H -0.05 0.46 -0.17 -0.55 8.40 8.10 1syoA1 ALA 182 HA -0.05 0.07 0.85 -0.75 4.34 4.46 1syoA1 ALA 182 HB3 -0.07 0.05 -0.04 -0.04 1.41 1.31 1syoA1 SER 183 H -0.05 0.12 0.06 -0.55 8.46 8.04 1syoA1 SER 183 HA -0.04 0.09 0.30 -0.75 4.49 4.09 1syoA1 SER 183 HB2 -0.04 0.02 0.03 -0.04 3.95 3.93 1syoA1 SER 183 HB3 -0.04 0.04 0.11 -0.04 3.93 3.99 1syoA1 SER 184 H -0.05 0.04 -0.03 -0.55 8.46 7.87 1syoA1 SER 184 HA -0.04 0.12 0.40 -0.75 4.49 4.22 1syoA1 SER 184 HB2 -0.03 0.08 0.12 -0.04 3.95 4.08 1syoA1 SER 184 HB3 -0.08 -0.01 0.11 -0.04 3.93 3.91 1syoA1 PRO 185 HA -0.06 0.16 0.45 -0.51 4.44 4.48 1syoA1 PRO 185 HB2 -0.04 0.01 0.08 -0.04 2.28 2.30 1syoA1 PRO 185 HB3 -0.04 0.10 0.15 -0.04 2.02 2.19 1syoA1 PRO 185 HG2 -0.03 -0.02 -0.00 -0.04 2.03 1.94 1syoA1 PRO 185 HG3 -0.02 0.05 0.07 -0.04 2.03 2.08 1syoA1 PRO 185 HD2 -0.03 -0.02 0.23 -0.04 3.68 3.82 1syoA1 PRO 185 HD3 -0.03 0.29 0.24 -0.04 3.65 4.11 1syoA1 GLN 186 H -0.08 0.00 -0.63 -0.55 8.47 7.22 1syoA1 GLN 186 HA -0.08 0.15 0.52 -0.75 4.36 4.20 1syoA1 GLN 186 HB2 -0.00 0.02 -0.00 -0.04 2.15 2.12 1syoA1 GLN 186 HB3 -0.09 -0.03 -0.04 -0.04 2.02 1.82 1syoA1 GLN 186 HG2 0.31 0.00 -0.08 -0.04 2.40 2.60 1syoA1 GLN 186 HG3 -0.30 0.01 -0.25 -0.04 2.39 1.81 1syoA1 GLN 186 HE21 0.08 -0.03 -0.02 -0.04 6.97 6.96 1syoA1 GLN 186 HE22 0.19 0.02 -0.03 -0.04 7.69 7.82 1syoA1 VAL 187 H -0.21 0.30 -0.17 -0.55 8.24 7.61 1syoA1 VAL 187 HA -0.47 0.10 0.49 -0.75 4.13 3.50 1syoA1 VAL 187 HB -0.18 0.15 -0.01 -0.04 2.12 2.04 1syoA1 VAL 187 HG13 -0.17 0.00 -0.23 -0.04 0.97 0.53 1syoA1 VAL 187 HG23 -0.46 -0.04 -0.11 -0.04 0.95 0.30 1syoA1 ARG 188 H -0.12 0.17 -0.27 -0.55 8.46 7.69 1syoA1 ARG 188 HA -0.08 0.13 0.28 -0.75 4.34 3.92 1syoA1 ARG 188 HB2 -0.07 0.02 -0.02 -0.04 1.90 1.79 1syoA1 ARG 188 HB3 -0.06 0.01 0.05 -0.04 1.80 1.76 1syoA1 ARG 188 HG2 -0.06 0.08 0.03 -0.04 1.67 1.68 1syoA1 ARG 188 HG3 -0.08 0.07 -0.05 -0.04 1.67 1.57 1syoA1 ARG 188 HD2 -0.05 0.19 0.01 -0.04 3.22 3.33 1syoA1 ARG 188 HD3 -0.05 -0.13 0.01 -0.04 3.22 3.02 1syoA1 VAL 189 H -0.12 0.09 -0.83 -0.55 8.24 6.83 1syoA1 VAL 189 HA -0.07 0.15 0.56 -0.75 4.13 4.02 1syoA1 VAL 189 HB -0.08 -0.02 -0.03 -0.04 2.12 1.95 1syoA1 VAL 189 HG13 -0.06 0.01 -0.09 -0.04 0.97 0.79 1syoA1 VAL 189 HG23 -0.09 -0.01 -0.16 -0.04 0.95 0.65 1syoA1 CYS 190 H -0.11 0.35 -0.32 -0.55 8.50 7.87 1syoA1 CYS 190 HA -0.06 0.05 0.29 -0.75 4.58 4.11 1syoA1 CYS 190 HB2 -0.09 0.08 -0.06 -0.04 2.97 2.86 1syoA1 CYS 190 HB3 -0.05 0.02 -0.12 -0.04 2.97 2.78 1syoA1 PRO 191 HA -0.03 0.04 0.47 -0.51 4.44 4.42 1syoA1 PRO 191 HB2 0.00 -0.03 0.04 -0.04 2.28 2.25 1syoA1 PRO 191 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 1syoA1 PRO 191 HG2 0.01 -0.10 0.06 -0.04 2.03 1.96 1syoA1 PRO 191 HG3 -0.04 0.16 0.06 -0.04 2.03 2.18 1syoA1 PRO 191 HD2 -0.01 -0.00 -0.01 -0.04 3.68 3.62 1syoA1 PRO 191 HD3 -0.04 0.18 0.00 -0.04 3.65 3.75 1syoA1 THR 192 H -0.02 0.11 0.17 -0.55 8.28 7.98 1syoA1 THR 192 HA -0.02 0.01 0.37 -0.75 4.39 4.00 1syoA1 THR 192 HB -0.01 -0.02 0.07 -0.04 4.32 4.32 1syoA1 THR 192 HG23 -0.02 -0.00 0.10 -0.04 1.22 1.25 1syoA1 GLY 193 H -0.02 0.14 0.19 -0.55 8.43 8.20 1syoA1 GLY 193 HA2 -0.01 -0.08 0.34 -0.51 4.01 3.75 1syoA1 GLY 193 HA3 -0.01 0.16 0.60 -0.51 4.01 4.26 1syoA1 ALA 194 H -0.02 0.42 -0.20 -0.55 8.40 8.05 1syoA1 ALA 194 HA -0.05 0.09 0.57 -0.75 4.34 4.20 1syoA1 ALA 194 HB3 -0.01 0.02 0.01 -0.04 1.41 1.39 1syoA1 ALA 195 H -0.17 0.93 0.54 -0.55 8.40 9.15 1syoA1 ALA 195 HA -0.16 0.08 0.77 -0.75 4.34 4.27 1syoA1 ALA 195 HB3 -1.04 -0.01 -0.14 -0.04 1.41 0.19 1syoA1 ALA 196 H -0.07 0.37 0.23 -0.55 8.40 8.38 1syoA1 ALA 196 HA 0.09 0.30 0.96 -0.75 4.34 4.93 1syoA1 ALA 196 HB3 0.09 -0.01 -0.14 -0.04 1.41 1.30 1syoA1 CYS 197 H 0.08 0.76 0.24 -0.55 8.50 9.03 1syoA1 CYS 197 HA 0.05 0.24 1.10 -0.75 4.58 5.22 1syoA1 CYS 197 HB2 0.02 0.04 -0.23 -0.04 2.97 2.76 1syoA1 CYS 197 HB3 0.10 -0.07 0.04 -0.04 2.97 2.99 1syoA1 LEU 198 H 0.11 0.78 0.32 -0.55 8.37 9.03 1syoA1 LEU 198 HA 0.07 0.25 1.04 -0.75 4.35 4.96 1syoA1 LEU 198 HB2 -0.00 0.02 -0.01 -0.04 1.64 1.60 1syoA1 LEU 198 HB3 0.27 -0.01 0.15 -0.04 1.64 2.01 1syoA1 LEU 198 HG 0.19 -0.09 -0.30 -0.04 1.64 1.40 1syoA1 LEU 198 HD13 0.08 0.05 -0.06 -0.04 0.93 0.95 1syoA1 LEU 198 HD23 0.44 0.00 -0.09 -0.04 0.89 1.20 1syoA1 VAL 199 H 0.14 0.62 0.26 -0.55 8.24 8.71 1syoA1 VAL 199 HA 0.09 -0.03 1.02 -0.75 4.13 4.45 1syoA1 VAL 199 HB 0.18 0.00 0.20 -0.04 2.12 2.46 1syoA1 VAL 199 HG13 0.04 -0.04 -0.04 -0.04 0.97 0.89 1syoA1 VAL 199 HG23 0.08 0.06 -0.15 -0.04 0.95 0.90 1syoA1 ARG 200 H 0.15 0.21 0.00 -0.55 8.46 8.27 1syoA1 ARG 200 HA 0.03 0.29 1.12 -0.75 4.34 5.02 1syoA1 ARG 200 HB2 -0.08 0.08 -0.01 -0.04 1.90 1.86 1syoA1 ARG 200 HB3 -0.01 -0.03 -0.11 -0.04 1.80 1.61 1syoA1 ARG 200 HG2 0.04 0.00 -0.07 -0.04 1.67 1.61 1syoA1 ARG 200 HG3 0.20 -0.02 0.13 -0.04 1.67 1.94 1syoA1 ARG 200 HD2 -0.35 -0.02 -0.04 -0.04 3.22 2.77 1syoA1 ARG 200 HD3 -0.11 0.05 -0.09 -0.04 3.22 3.02 1syoA1 GLY 201 H 0.02 0.28 0.12 -0.55 8.43 8.31 1syoA1 GLY 201 HA2 0.01 0.03 0.32 -0.51 4.01 3.86 1syoA1 GLY 201 HA3 0.02 0.10 0.40 -0.51 4.01 4.02 1syoA1 ASP 202 H 0.02 0.04 -0.11 -0.55 8.40 7.80 1syoA1 ASP 202 HA -0.00 -0.04 0.27 -0.75 4.63 4.10 1syoA1 ASP 202 HB2 0.00 0.09 -0.20 -0.04 2.71 2.56 1syoA1 ASP 202 HB3 -0.01 0.05 0.13 -0.04 2.70 2.83 1syoA1 ARG 203 H -0.01 -0.34 -0.13 -0.55 8.46 7.42 1syoA1 ARG 203 HA -0.12 0.19 0.61 -0.75 4.34 4.26 1syoA1 ARG 203 HB2 0.18 -0.07 -0.05 -0.04 1.90 1.92 1syoA1 ARG 203 HB3 0.05 -0.05 0.02 -0.04 1.80 1.78 1syoA1 ARG 203 HG2 0.08 -0.04 0.08 -0.04 1.67 1.74 1syoA1 ARG 203 HG3 0.06 0.47 -0.60 -0.04 1.67 1.56 1syoA1 ARG 203 HD2 0.18 0.16 0.05 -0.04 3.22 3.57 1syoA1 ARG 203 HD3 0.35 -0.15 0.01 -0.04 3.22 3.40 1syoA1 ALA 204 H -0.03 -0.32 0.15 -0.55 8.40 7.65 1syoA1 ALA 204 HA -0.00 0.05 0.45 -0.75 4.34 4.09 1syoA1 ALA 204 HB3 -0.10 0.02 -0.18 -0.04 1.41 1.11 1syoA1 PHE 205 H 0.20 1.11 0.41 -0.55 8.34 9.51 1syoA1 PHE 205 HA 0.06 0.27 1.06 -0.75 4.62 5.25 1syoA1 PHE 205 HB2 0.19 -0.08 0.08 -0.04 3.15 3.30 1syoA1 PHE 205 HB3 0.09 0.07 0.01 -0.04 3.06 3.20 1syoA1 PHE 205 HD2 0.15 -0.03 -0.03 -0.04 7.28 7.33 1syoA1 PHE 205 HE2 0.14 -0.01 -0.02 -0.04 7.38 7.45 1syoA1 PHE 205 HZ 0.13 -0.03 0.01 -0.04 7.32 7.39 1syoA1 ASP 206 H 0.18 0.23 0.20 -0.55 8.40 8.46 1syoA1 ASP 206 HA 0.06 0.13 0.90 -0.75 4.63 4.98 1syoA1 ASP 206 HB2 0.03 0.04 0.11 -0.04 2.71 2.86 1syoA1 ASP 206 HB3 0.07 0.03 0.22 -0.04 2.70 2.98 1syoA1 VAL 207 H 0.05 0.46 0.20 -0.55 8.24 8.40 1syoA1 VAL 207 HA 0.10 0.30 0.94 -0.75 4.13 4.71 1syoA1 VAL 207 HB 0.18 0.01 0.11 -0.04 2.12 2.38 1syoA1 VAL 207 HG13 0.19 -0.00 -0.20 -0.04 0.97 0.92 1syoA1 VAL 207 HG23 -0.21 -0.01 -0.21 -0.04 0.95 0.47 1syoA1 GLY 208 H 0.04 0.14 -0.20 -0.55 8.43 7.87 1syoA1 GLY 208 HA2 0.11 0.12 -0.04 -0.51 4.01 3.69 1syoA1 GLY 208 HA3 0.15 0.04 0.36 -0.51 4.01 4.05 1syoA1 ARG 209 H 0.05 0.51 0.28 -0.55 8.46 8.75 1syoA1 ARG 209 HA -0.20 0.11 0.94 -0.75 4.34 4.44 1syoA1 ARG 209 HB2 0.02 0.02 0.11 -0.04 1.90 2.01 1syoA1 ARG 209 HB3 -0.02 0.12 0.08 -0.04 1.80 1.94 1syoA1 ARG 209 HG2 -0.03 0.31 -0.09 -0.04 1.67 1.83 1syoA1 ARG 209 HG3 -0.01 -0.25 -0.44 -0.04 1.67 0.92 1syoA1 ARG 209 HD2 0.02 -0.03 -0.09 -0.04 3.22 3.07 1syoA1 ARG 209 HD3 0.02 0.01 -0.02 -0.04 3.22 3.20 1syoA1 PRO 210 HA 0.33 0.02 0.43 -0.51 4.44 4.72 1syoA1 PRO 210 HB2 0.12 0.08 -0.29 -0.04 2.28 2.15 1syoA1 PRO 210 HB3 0.15 -0.07 -0.23 -0.04 2.02 1.83 1syoA1 PRO 210 HG2 0.03 0.03 -0.10 -0.04 2.03 1.95 1syoA1 PRO 210 HG3 -0.01 0.09 -0.14 -0.04 2.03 1.93 1syoA1 PRO 210 HD2 -0.09 0.22 0.16 -0.04 3.68 3.92 1syoA1 PRO 210 HD3 -0.34 0.07 -0.05 -0.04 3.65 3.28 1syoA1 GLN 211 H 0.18 0.13 0.21 -0.55 8.47 8.44 1syoA1 GLN 211 HA 0.15 0.19 0.82 -0.75 4.36 4.76 1syoA1 GLN 211 HB2 0.10 0.05 -0.09 -0.04 2.15 2.18 1syoA1 GLN 211 HB3 0.11 -0.07 0.17 -0.04 2.02 2.19 1syoA1 GLN 211 HG2 0.09 -0.01 -0.14 -0.04 2.40 2.29 1syoA1 GLN 211 HG3 0.08 0.03 0.05 -0.04 2.39 2.51 1syoA1 GLN 211 HE21 0.04 -0.05 -0.03 -0.04 6.97 6.89 1syoA1 GLN 211 HE22 0.05 0.04 -0.01 -0.04 7.69 7.73 1syoA1 GLU 212 H 0.10 0.12 0.25 -0.55 8.60 8.53 1syoA1 GLU 212 HA 0.17 0.21 0.93 -0.75 4.29 4.85 1syoA1 GLU 212 HB2 0.04 -0.03 0.16 -0.04 2.09 2.21 1syoA1 GLU 212 HB3 0.02 0.08 0.12 -0.04 1.99 2.16 1syoA1 GLU 212 HG2 0.08 0.06 -0.00 -0.04 2.34 2.44 1syoA1 GLU 212 HG3 0.06 -0.04 0.02 -0.04 2.34 2.33 1syoA1 GLY 213 H -0.07 0.09 0.18 -0.55 8.43 8.08 1syoA1 GLY 213 HA2 -0.26 0.09 0.49 -0.51 4.01 3.82 1syoA1 GLY 213 HA3 -0.33 0.02 0.43 -0.51 4.01 3.63 1syoA1 LEU 214 H -0.24 0.51 0.26 -0.55 8.37 8.36 1syoA1 LEU 214 HA -0.11 0.07 0.49 -0.75 4.35 4.05 1syoA1 LEU 214 HB2 -0.21 0.06 0.16 -0.04 1.64 1.61 1syoA1 LEU 214 HB3 -0.21 0.01 -0.22 -0.04 1.64 1.18 1syoA1 LEU 214 HG -0.22 -0.03 -0.12 -0.04 1.64 1.23 1syoA1 LEU 214 HD13 -0.20 -0.03 -0.37 -0.04 0.93 0.29 1syoA1 LEU 214 HD23 -0.16 0.00 -0.20 -0.04 0.89 0.48 1syoA1 LYS 215 H -0.07 0.63 0.36 -0.55 8.42 8.79 1syoA1 LYS 215 HA -0.09 0.17 0.98 -0.75 4.32 4.63 1syoA1 LYS 215 HB2 -0.04 0.06 0.14 -0.04 1.87 2.00 1syoA1 LYS 215 HB3 -0.04 -0.01 -0.10 -0.04 1.79 1.60 1syoA1 LYS 215 HG2 -0.03 -0.05 -0.03 -0.04 1.46 1.31 1syoA1 LYS 215 HG3 -0.04 -0.00 0.02 -0.04 1.46 1.39 1syoA1 LYS 215 HD2 -0.09 0.17 -0.66 -0.04 1.69 1.07 1syoA1 LYS 215 HD3 -0.06 0.25 -0.18 -0.04 1.68 1.64 1syoA1 LYS 215 HE2 -0.04 -0.02 -0.02 -0.04 2.99 2.87 1syoA1 LYS 215 HE3 -0.06 -0.09 -0.05 -0.04 2.99 2.76 1syoA1 LEU 216 H -0.07 0.19 0.13 -0.55 8.37 8.08 1syoA1 LEU 216 HA -0.09 0.21 0.66 -0.75 4.35 4.38 1syoA1 LEU 216 HB2 -0.09 0.01 -0.04 -0.04 1.64 1.48 1syoA1 LEU 216 HB3 -0.05 0.02 0.09 -0.04 1.64 1.65 1syoA1 LEU 216 HG -0.08 -0.26 -0.29 -0.04 1.64 0.96 1syoA1 LEU 216 HD13 -0.30 0.08 -0.37 -0.04 0.93 0.31 1syoA1 LEU 216 HD23 -0.04 0.04 -0.14 -0.04 0.89 0.70 1syoA1 VAL 217 H -0.05 0.58 0.18 -0.55 8.24 8.40 1syoA1 VAL 217 HA -0.02 0.37 1.25 -0.75 4.13 4.98 1syoA1 VAL 217 HB -0.01 0.01 -0.08 -0.04 2.12 2.00 1syoA1 VAL 217 HG13 -0.01 0.04 -0.25 -0.04 0.97 0.71 1syoA1 VAL 217 HG23 -0.01 -0.00 -0.11 -0.04 0.95 0.79 1syoA1 SER 218 H -0.03 0.07 0.15 -0.55 8.46 8.10 1syoA1 SER 218 HA -0.01 0.34 0.88 -0.75 4.49 4.94 1syoA1 SER 218 HB2 -0.01 0.11 0.07 -0.04 3.95 4.07 1syoA1 SER 218 HB3 -0.01 -0.12 0.18 -0.04 3.93 3.93 1syoA1 ASN 219 H -0.04 0.21 -0.49 -0.55 8.53 7.66 1syoA1 ASN 219 HA -0.03 0.02 0.24 -0.75 4.76 4.24 1syoA1 ASN 219 HB2 -0.01 0.00 -0.14 -0.04 2.88 2.69 1syoA1 ASN 219 HB3 -0.01 0.38 0.38 -0.04 2.79 3.50 1syoA1 ASN 219 HD21 0.01 -0.06 0.06 -0.04 7.03 7.00 1syoA1 ASN 219 HD22 0.00 0.08 0.03 -0.04 7.74 7.81 1syoA1 ASP 220 H -0.06 -0.26 -0.73 -0.55 8.40 6.81 1syoA1 ASP 220 HA -0.13 0.21 0.82 -0.75 4.63 4.77 1syoA1 ASP 220 HB2 -0.01 0.01 -0.03 -0.04 2.71 2.64 1syoA1 ASP 220 HB3 -0.01 0.07 -0.11 -0.04 2.70 2.62 1syoA1 ARG 221 H -0.03 -0.04 0.12 -0.55 8.46 7.96 1syoA1 ARG 221 HA 0.00 0.26 0.58 -0.75 4.34 4.43 1syoA1 ARG 221 HB2 -0.01 -0.20 0.13 -0.04 1.90 1.78 1syoA1 ARG 221 HB3 0.02 0.13 0.06 -0.04 1.80 1.96 1syoA1 ARG 221 HG2 0.01 0.06 -0.01 -0.04 1.67 1.70 1syoA1 ARG 221 HG3 0.00 -0.02 0.06 -0.04 1.67 1.67 1syoA1 ARG 221 HD2 0.00 0.06 0.02 -0.04 3.22 3.26 1syoA1 ARG 221 HD3 -0.01 -0.12 0.09 -0.04 3.22 3.14 1syoA1 LEU 222 H 0.07 0.54 0.41 -0.55 8.37 8.84 1syoA1 LEU 222 HA -0.03 0.28 1.04 -0.75 4.35 4.88 1syoA1 LEU 222 HB2 0.02 -0.08 0.10 -0.04 1.64 1.64 1syoA1 LEU 222 HB3 -0.10 0.01 -0.06 -0.04 1.64 1.45 1syoA1 LEU 222 HG -0.08 0.10 -0.19 -0.04 1.64 1.43 1syoA1 LEU 222 HD13 -0.09 -0.01 -0.11 -0.04 0.93 0.68 1syoA1 LEU 222 HD23 -0.15 0.00 -0.19 -0.04 0.89 0.52 1syoA1 VAL 223 H 0.00 0.76 0.37 -0.55 8.24 8.82 1syoA1 VAL 223 HA 0.11 0.39 1.22 -0.75 4.13 5.09 1syoA1 VAL 223 HB 0.01 0.03 -0.03 -0.04 2.12 2.08 1syoA1 VAL 223 HG13 0.01 -0.02 -0.25 -0.04 0.97 0.67 1syoA1 VAL 223 HG23 -0.01 0.03 -0.07 -0.04 0.95 0.85 1syoA1 LEU 224 H 0.05 0.57 0.30 -0.55 8.37 8.74 1syoA1 LEU 224 HA -0.04 0.20 0.80 -0.75 4.35 4.56 1syoA1 LEU 224 HB2 0.10 -0.02 -0.10 -0.04 1.64 1.58 1syoA1 LEU 224 HB3 0.00 -0.05 0.11 -0.04 1.64 1.66 1syoA1 LEU 224 HG -0.30 0.03 -0.20 -0.04 1.64 1.14 1syoA1 LEU 224 HD13 -0.02 0.03 -0.06 -0.04 0.93 0.85 1syoA1 LEU 224 HD23 0.08 -0.02 -0.00 -0.04 0.89 0.91 1syoA1 SER 225 H -0.05 0.26 0.12 -0.55 8.46 8.24 1syoA1 SER 225 HA -0.09 0.30 1.26 -0.75 4.49 5.21 1syoA1 SER 225 HB2 0.02 -0.04 0.10 -0.04 3.95 3.98 1syoA1 SER 225 HB3 0.02 0.09 0.02 -0.04 3.93 4.02 1syoA1 TYR 226 H 0.01 0.72 0.38 -0.55 8.29 8.85 1syoA1 TYR 226 HA 0.06 0.21 0.73 -0.75 4.56 4.80 1syoA1 TYR 226 HB2 0.06 -0.00 0.10 -0.04 3.06 3.18 1syoA1 TYR 226 HB3 0.06 -0.18 -0.17 -0.04 2.98 2.65 1syoA1 TYR 226 HD2 0.06 0.05 -0.29 -0.04 7.15 6.93 1syoA1 TYR 226 HE2 0.09 0.06 -0.16 -0.04 6.85 6.80 1syoA1 VAL 227 H 0.17 0.49 0.33 -0.55 8.24 8.68 1syoA1 VAL 227 HA 0.11 0.26 0.99 -0.75 4.13 4.74 1syoA1 VAL 227 HB 0.07 -0.07 0.07 -0.04 2.12 2.15 1syoA1 VAL 227 HG13 0.08 0.01 -0.18 -0.04 0.97 0.84 1syoA1 VAL 227 HG23 0.08 0.03 0.00 -0.04 0.95 1.02 1syoA1 LYS 228 H 0.07 0.35 0.04 -0.55 8.42 8.33 1syoA1 LYS 228 HA 0.05 0.12 0.64 -0.75 4.32 4.38 1syoA1 LYS 228 HB2 0.09 -0.05 -0.57 -0.04 1.87 1.30 1syoA1 LYS 228 HB3 0.06 0.04 0.15 -0.04 1.79 2.01 1syoA1 LYS 228 HG2 0.05 -0.13 -0.14 -0.04 1.46 1.20 1syoA1 LYS 228 HG3 0.07 0.18 -0.09 -0.04 1.46 1.57 1syoA1 LYS 228 HD2 0.04 0.03 0.02 -0.04 1.69 1.74 1syoA1 LYS 228 HD3 0.04 0.08 -0.03 -0.04 1.68 1.72 1syoA1 LYS 228 HE2 0.04 -0.09 -0.06 -0.04 2.99 2.84 1syoA1 LYS 228 HE3 0.06 0.06 0.04 -0.04 2.99 3.11 1syoA1 GLU 229 H 0.05 0.01 -0.02 -0.55 8.60 8.09 1syoA1 GLU 229 HA 0.03 0.12 0.51 -0.75 4.29 4.20 1syoA1 GLU 229 HB2 0.03 -0.01 0.07 -0.04 2.09 2.14 1syoA1 GLU 229 HB3 0.02 -0.05 0.11 -0.04 1.99 2.03 1syoA1 GLU 229 HG2 0.03 0.04 0.05 -0.04 2.34 2.42 1syoA1 GLU 229 HG3 0.04 -0.04 0.03 -0.04 2.34 2.33 1syoA1 GLY 230 H 0.01 0.04 0.15 -0.55 8.43 8.09 1syoA1 GLY 230 HA2 0.01 -0.06 0.32 -0.51 4.01 3.77 1syoA1 GLY 230 HA3 0.01 0.21 0.76 -0.51 4.01 4.48 1syoA1 ALA 231 H 0.01 0.06 0.13 -0.55 8.40 8.05 1syoA1 ALA 231 HA -0.01 0.07 0.50 -0.75 4.34 4.15 1syoA1 ALA 231 HB3 0.00 -0.01 0.11 -0.04 1.41 1.47 1syoA1 GLY 232 H -0.00 0.08 0.14 -0.55 8.43 8.10 1syoA1 GLY 232 HA2 0.01 -0.02 0.29 -0.51 4.01 3.77 1syoA1 GLY 232 HA3 0.02 0.13 0.52 -0.51 4.01 4.17 1syoA1 GLN 233 H -0.03 -0.03 -0.15 -0.55 8.47 7.72 1syoA1 GLN 233 HA -0.07 0.18 0.46 -0.75 4.36 4.18 1syoA1 GLN 233 HB2 -0.09 0.15 -0.02 -0.04 2.15 2.14 1syoA1 GLN 233 HB3 -0.04 0.12 0.03 -0.04 2.02 2.09 1syoA1 GLN 233 HG2 -0.04 -0.18 0.07 -0.04 2.40 2.21 1syoA1 GLN 233 HG3 -0.07 -0.09 -0.05 -0.04 2.39 2.13 1syoA1 GLN 233 HE21 -0.05 0.07 -0.10 -0.04 6.97 6.85 1syoA1 GLN 233 HE22 -0.04 -0.10 -0.03 -0.04 7.69 7.47 1syoA1 PRO 234 HA -0.37 0.03 0.41 -0.51 4.44 4.00 1syoA1 PRO 234 HB2 -1.44 -0.07 -0.01 -0.04 2.28 0.72 1syoA1 PRO 234 HB3 -1.43 0.00 0.08 -0.04 2.02 0.63 1syoA1 PRO 234 HG2 -0.47 0.01 0.04 -0.04 2.03 1.58 1syoA1 PRO 234 HG3 -0.45 0.10 0.12 -0.04 2.03 1.76 1syoA1 PRO 234 HD2 -0.27 0.09 0.17 -0.04 3.68 3.64 1syoA1 PRO 234 HD3 -0.12 0.30 0.30 -0.04 3.65 4.10 1syoA1 ASP 235 H -0.21 0.16 0.17 -0.55 8.40 7.98 1syoA1 ASP 235 HA -0.11 0.11 0.42 -0.75 4.63 4.29 1syoA1 ASP 235 HB2 0.00 0.01 0.07 -0.04 2.71 2.75 1syoA1 ASP 235 HB3 -0.02 0.05 0.15 -0.04 2.70 2.84 1syoA1 PHE 236 H -0.43 0.09 -0.31 -0.55 8.34 7.14 1syoA1 PHE 236 HA -0.03 0.15 0.55 -0.75 4.62 4.54 1syoA1 PHE 236 HB2 -0.03 0.01 0.13 -0.04 3.15 3.23 1syoA1 PHE 236 HB3 -0.04 -0.00 0.03 -0.04 3.06 3.02 1syoA1 PHE 236 HD2 -0.08 -0.02 -0.12 -0.04 7.28 7.03 1syoA1 PHE 236 HE2 -0.27 0.03 -0.08 -0.04 7.38 7.02 1syoA1 PHE 236 HZ -0.16 0.01 -0.08 -0.04 7.32 7.06 1syoA1 CYS 237 H -0.28 0.46 -0.55 -0.55 8.50 7.58 1syoA1 CYS 237 HA -0.01 0.06 0.63 -0.75 4.58 4.51 1syoA1 CYS 237 HB2 -0.16 0.16 -0.11 -0.04 2.97 2.82 1syoA1 CYS 237 HB3 -0.01 0.05 -0.20 -0.04 2.97 2.77 1syoA1 ASP 238 H -0.04 0.26 -0.17 -0.55 8.40 7.91 1syoA1 ASP 238 HA -0.03 0.03 0.37 -0.75 4.63 4.24 1syoA1 ASP 238 HB2 0.11 0.09 -0.07 -0.04 2.71 2.80 1syoA1 ASP 238 HB3 0.01 -0.02 0.07 -0.04 2.70 2.72 1syoA1 GLY 239 H -0.08 0.12 -0.03 -0.55 8.43 7.89 1syoA1 GLY 239 HA2 -0.10 -0.03 0.27 -0.51 4.01 3.64 1syoA1 GLY 239 HA3 -0.18 0.03 0.34 -0.51 4.01 3.69 1syoA1 HIS 240 H -0.02 0.16 -0.98 -0.55 8.41 7.02 1syoA1 HIS 240 HA -0.02 0.07 0.75 -0.75 4.63 4.67 1syoA1 HIS 240 HB2 -0.05 0.10 -0.03 -0.04 3.26 3.25 1syoA1 HIS 240 HB3 -0.03 0.12 -0.01 -0.04 3.20 3.23 1syoA1 HIS 240 HD2 -0.02 -0.04 0.02 -0.04 6.97 6.89 1syoA1 HIS 240 HE1 -0.02 -0.11 0.01 -0.04 7.75 7.58 1syoA1 SER 241 H 0.09 0.11 0.12 -0.55 8.46 8.23 1syoA1 SER 241 HA 0.02 0.18 0.74 -0.75 4.49 4.68 1syoA1 SER 241 HB2 0.05 -0.10 0.08 -0.04 3.95 3.94 1syoA1 SER 241 HB3 0.04 0.13 -0.16 -0.04 3.93 3.90 1syoA1 PRO 242 HA 0.13 0.19 0.46 -0.51 4.44 4.71 1syoA1 PRO 242 HB2 0.11 -0.07 -0.04 -0.04 2.28 2.24 1syoA1 PRO 242 HB3 0.19 -0.04 0.14 -0.04 2.02 2.28 1syoA1 PRO 242 HG2 0.04 0.11 0.13 -0.04 2.03 2.27 1syoA1 PRO 242 HG3 0.01 -0.04 0.06 -0.04 2.03 2.02 1syoA1 PRO 242 HD2 0.04 0.41 0.23 -0.04 3.68 4.32 1syoA1 PRO 242 HD3 0.00 0.11 0.25 -0.04 3.65 3.97 1syoA1 ALA 243 H 0.25 0.60 0.40 -0.55 8.40 9.10 1syoA1 ALA 243 HA 0.14 0.07 0.57 -0.75 4.34 4.37 1syoA1 ALA 243 HB3 0.08 -0.00 -0.00 -0.04 1.41 1.45 1syoA1 VAL 244 H 0.16 0.47 0.30 -0.55 8.24 8.62 1syoA1 VAL 244 HA 0.20 0.25 0.99 -0.75 4.13 4.83 1syoA1 VAL 244 HB 0.24 -0.12 0.08 -0.04 2.12 2.28 1syoA1 VAL 244 HG13 0.08 -0.02 -0.15 -0.04 0.97 0.84 1syoA1 VAL 244 HG23 0.11 0.05 -0.19 -0.04 0.95 0.87 1syoA1 THR 245 H 0.06 0.66 0.27 -0.55 8.28 8.72 1syoA1 THR 245 HA -0.05 0.25 1.07 -0.75 4.39 4.90 1syoA1 THR 245 HB 0.01 -0.03 0.18 -0.04 4.32 4.44 1syoA1 THR 245 HG23 -0.01 -0.01 -0.15 -0.04 1.22 1.00 1syoA1 ILE 246 H -0.11 0.57 0.26 -0.55 8.25 8.43 1syoA1 ILE 246 HA -0.11 0.17 0.89 -0.75 4.18 4.38 1syoA1 ILE 246 HB -0.11 -0.04 0.13 -0.04 1.89 1.82 1syoA1 ILE 246 HG12 -0.05 -0.01 -0.15 -0.04 1.49 1.23 1syoA1 ILE 246 HG13 -0.11 -0.05 -0.16 -0.04 1.21 0.85 1syoA1 ILE 246 HG23 -0.66 -0.01 -0.29 -0.04 0.93 -0.07 1syoA1 ILE 246 HD13 0.02 0.00 -0.11 -0.04 0.88 0.76 1syoA1 THR 247 H -0.12 0.82 0.45 -0.55 8.28 8.88 1syoA1 THR 247 HA 0.03 0.30 1.11 -0.75 4.39 5.07 1syoA1 THR 247 HB -0.02 -0.04 0.21 -0.04 4.32 4.43 1syoA1 THR 247 HG23 0.02 -0.02 -0.16 -0.04 1.22 1.03 1syoA1 PHE 248 H 0.30 0.75 0.37 -0.55 8.34 9.21 1syoA1 PHE 248 HA 0.05 0.31 1.05 -0.75 4.62 5.28 1syoA1 PHE 248 HB2 -0.07 -0.06 0.13 -0.04 3.15 3.11 1syoA1 PHE 248 HB3 -0.13 0.01 -0.01 -0.04 3.06 2.88 1syoA1 PHE 248 HD2 -0.33 0.07 -0.15 -0.04 7.28 6.83 1syoA1 PHE 248 HE2 -0.49 0.01 -0.14 -0.04 7.38 6.72 1syoA1 PHE 248 HZ -0.06 -0.02 -0.12 -0.04 7.32 7.07 1syoA1 VAL 249 H 0.12 0.60 0.35 -0.55 8.24 8.76 1syoA1 VAL 249 HA 0.06 0.16 1.08 -0.75 4.13 4.68 1syoA1 VAL 249 HB 0.03 -0.01 -0.03 -0.04 2.12 2.08 1syoA1 VAL 249 HG13 0.05 0.01 -0.22 -0.04 0.97 0.76 1syoA1 VAL 249 HG23 0.04 0.01 -0.34 -0.04 0.95 0.62 1syoA1 CYS 250 H 0.04 0.16 0.00 -0.55 8.50 8.15 1syoA1 CYS 250 HA 0.04 0.17 0.58 -0.75 4.58 4.62 1syoA1 CYS 250 HB2 0.05 -0.05 -0.45 -0.04 2.97 2.47 1syoA1 CYS 250 HB3 0.02 -0.02 -0.03 -0.04 2.97 2.90 1syoA1 PRO 251 HA 0.03 -0.01 0.37 -0.51 4.44 4.32 1syoA1 PRO 251 HB2 0.05 0.13 -0.09 -0.04 2.28 2.33 1syoA1 PRO 251 HB3 0.04 0.04 0.03 -0.04 2.02 2.10 1syoA1 PRO 251 HG2 0.06 -0.01 -0.10 -0.04 2.03 1.93 1syoA1 PRO 251 HG3 0.06 0.03 -0.08 -0.04 2.03 2.00 1syoA1 PRO 251 HD2 0.05 0.04 -0.02 -0.04 3.68 3.71 1syoA1 PRO 251 HD3 0.06 0.30 0.10 -0.04 3.65 4.07 1syoA1 SER 252 H 0.01 0.09 0.14 -0.55 8.46 8.16 1syoA1 SER 252 HA -0.03 0.10 0.39 -0.75 4.49 4.20 1syoA1 SER 252 HB2 0.00 0.01 0.07 -0.04 3.95 3.99 1syoA1 SER 252 HB3 0.00 -0.01 0.12 -0.04 3.93 4.00 1syoA1 GLU 253 H 0.03 0.08 -0.23 -0.55 8.60 7.94 1syoA1 GLU 253 HA 0.08 0.20 0.74 -0.75 4.29 4.56 1syoA1 GLU 253 HB2 0.05 0.01 0.09 -0.04 2.09 2.21 1syoA1 GLU 253 HB3 0.04 -0.01 -0.18 -0.04 1.99 1.80 1syoA1 GLU 253 HG2 0.05 0.26 -0.25 -0.04 2.34 2.36 1syoA1 GLU 253 HG3 0.03 -0.03 -0.05 -0.04 2.34 2.26 1syoA1 ARG 254 H 0.12 0.16 0.12 -0.55 8.46 8.30 1syoA1 ARG 254 HA 0.11 0.00 0.37 -0.75 4.34 4.07 1syoA1 ARG 254 HB2 0.10 -0.00 0.08 -0.04 1.90 2.04 1syoA1 ARG 254 HB3 0.16 -0.07 0.02 -0.04 1.80 1.87 1syoA1 ARG 254 HG2 0.16 -0.00 0.11 -0.04 1.67 1.90 1syoA1 ARG 254 HG3 0.10 0.12 0.01 -0.04 1.67 1.85 1syoA1 ARG 254 HD2 0.19 -0.15 0.00 -0.04 3.22 3.22 1syoA1 ARG 254 HD3 0.13 -0.07 0.02 -0.04 3.22 3.27 1syoA1 ARG 255 H 0.06 0.18 0.23 -0.55 8.46 8.37 1syoA1 ARG 255 HA 0.06 0.05 0.41 -0.75 4.34 4.10 1syoA1 ARG 255 HB2 0.04 0.07 0.04 -0.04 1.90 2.02 1syoA1 ARG 255 HB3 0.05 0.07 0.13 -0.04 1.80 2.01 1syoA1 ARG 255 HG2 0.05 -0.05 -0.11 -0.04 1.67 1.52 1syoA1 ARG 255 HG3 0.06 0.31 -0.48 -0.04 1.67 1.52 1syoA1 ARG 255 HD2 0.06 -0.04 -0.08 -0.04 3.22 3.11 1syoA1 ARG 255 HD3 0.05 -0.15 -0.05 -0.04 3.22 3.02 1syoA1 GLU 256 H 0.04 0.12 0.11 -0.55 8.60 8.32 1syoA1 GLU 256 HA 0.03 0.02 0.32 -0.75 4.29 3.90 1syoA1 GLU 256 HB2 0.04 -0.04 0.11 -0.04 2.09 2.16 1syoA1 GLU 256 HB3 0.04 0.16 0.03 -0.04 1.99 2.18 1syoA1 GLU 256 HG2 0.04 -0.06 0.06 -0.04 2.34 2.34 1syoA1 GLU 256 HG3 0.04 0.02 0.05 -0.04 2.34 2.40 1syoA1 GLY 257 H 0.03 0.35 0.18 -0.55 8.43 8.45 1syoA1 GLY 257 HA2 0.10 -0.05 0.53 -0.51 4.01 4.08 1syoA1 GLY 257 HA3 0.11 0.08 0.47 -0.51 4.01 4.16 1syoA1 THR 258 H 0.17 0.16 0.28 -0.55 8.28 8.34 1syoA1 THR 258 HA 0.03 0.17 0.88 -0.75 4.39 4.72 1syoA1 THR 258 HB -0.00 -0.05 0.20 -0.04 4.32 4.42 1syoA1 THR 258 HG23 0.04 0.04 -0.05 -0.04 1.22 1.21 1syoA1 ILE 259 H -0.09 0.14 0.18 -0.55 8.25 7.93 1syoA1 ILE 259 HA -0.35 0.22 0.89 -0.75 4.18 4.19 1syoA1 ILE 259 HB -0.15 -0.07 0.11 -0.04 1.89 1.74 1syoA1 ILE 259 HG12 -0.08 0.05 -0.02 -0.04 1.49 1.40 1syoA1 ILE 259 HG13 -0.06 -0.09 -0.08 -0.04 1.21 0.94 1syoA1 ILE 259 HG23 -0.24 0.02 0.03 -0.04 0.93 0.70 1syoA1 ILE 259 HD13 -0.06 -0.00 0.02 -0.04 0.88 0.80 1syoA1 PRO 260 HA -0.52 0.10 0.52 -0.51 4.44 4.03 1syoA1 PRO 260 HB2 -0.45 0.00 -0.13 -0.04 2.28 1.65 1syoA1 PRO 260 HB3 -1.25 0.00 -0.02 -0.04 2.02 0.71 1syoA1 PRO 260 HG2 -0.57 0.00 0.00 -0.04 2.03 1.42 1syoA1 PRO 260 HG3 -1.20 0.05 -0.05 -0.04 2.03 0.78 1syoA1 PRO 260 HD2 -0.75 0.11 0.24 -0.04 3.68 3.23 1syoA1 PRO 260 HD3 -2.46 0.14 0.16 -0.04 3.65 1.45 1syoA1 LYS 261 H -0.16 0.68 0.48 -0.55 8.42 8.87 1syoA1 LYS 261 HA -0.13 0.07 0.99 -0.75 4.32 4.50 1syoA1 LYS 261 HB2 -0.08 0.04 0.25 -0.04 1.87 2.05 1syoA1 LYS 261 HB3 -0.05 -0.03 -0.01 -0.04 1.79 1.66 1syoA1 LYS 261 HG2 -0.09 -0.03 0.10 -0.04 1.46 1.41 1syoA1 LYS 261 HG3 -0.05 -0.05 0.07 -0.04 1.46 1.39 1syoA1 LYS 261 HD2 -0.05 0.03 0.21 -0.04 1.69 1.83 1syoA1 LYS 261 HD3 -0.05 -0.04 0.10 -0.04 1.68 1.65 1syoA1 LYS 261 HE2 -0.03 0.09 0.03 -0.04 2.99 3.04 1syoA1 LYS 261 HE3 -0.03 -0.08 0.01 -0.04 2.99 2.85 1syoA1 LEU 262 H -0.06 0.55 0.21 -0.55 8.37 8.52 1syoA1 LEU 262 HA -0.01 0.11 0.76 -0.75 4.35 4.46 1syoA1 LEU 262 HB2 -0.02 -0.07 -0.15 -0.04 1.64 1.36 1syoA1 LEU 262 HB3 -0.01 0.06 0.17 -0.04 1.64 1.82 1syoA1 LEU 262 HG 0.10 -0.06 -0.12 -0.04 1.64 1.52 1syoA1 LEU 262 HD13 0.03 -0.02 -0.43 -0.04 0.93 0.48 1syoA1 LEU 262 HD23 0.15 0.07 -0.03 -0.04 0.89 1.03 1syoA1 THR 263 H -0.00 0.66 0.43 -0.55 8.28 8.81 1syoA1 THR 263 HA -0.02 0.20 0.91 -0.75 4.39 4.73 1syoA1 THR 263 HB -0.01 -0.03 0.09 -0.04 4.32 4.33 1syoA1 THR 263 HG23 -0.02 0.01 -0.12 -0.04 1.22 1.05 1syoA1 ALA 264 H 0.01 0.32 0.21 -0.55 8.40 8.39 1syoA1 ALA 264 HA -0.03 0.07 0.54 -0.75 4.34 4.17 1syoA1 ALA 264 HB3 -0.03 0.03 0.01 -0.04 1.41 1.37 1syoA1 LYS 265 H -0.09 0.10 0.09 -0.55 8.42 7.97 1syoA1 LYS 265 HA -0.36 0.24 0.46 -0.75 4.32 3.91 1syoA1 LYS 265 HB2 -0.25 -0.01 0.06 -0.04 1.87 1.62 1syoA1 LYS 265 HB3 0.02 0.04 -0.29 -0.04 1.79 1.51 1syoA1 LYS 265 HG2 -0.04 -0.00 -0.13 -0.04 1.46 1.25 1syoA1 LYS 265 HG3 -0.09 -0.00 -0.14 -0.04 1.46 1.18 1syoA1 LYS 265 HD2 -0.01 -0.01 -0.07 -0.04 1.69 1.56 1syoA1 LYS 265 HD3 0.06 -0.02 -0.07 -0.04 1.68 1.62 1syoA1 LYS 265 HE2 0.04 -0.06 -0.10 -0.04 2.99 2.84 1syoA1 LYS 265 HE3 0.05 -0.00 -0.14 -0.04 2.99 2.86 1syoA1 SER 266 H -0.16 0.14 0.08 -0.55 8.46 7.98 1syoA1 SER 266 HA -0.14 0.12 0.69 -0.75 4.49 4.40 1syoA1 SER 266 HB2 -0.10 0.04 0.04 -0.04 3.95 3.89 1syoA1 SER 266 HB3 -0.09 -0.02 0.08 -0.04 3.93 3.87 1syoA1 ASN 267 H -0.11 0.15 0.16 -0.55 8.53 8.18 1syoA1 ASN 267 HA -0.10 0.11 0.33 -0.75 4.76 4.35 1syoA1 ASN 267 HB2 -0.42 0.11 -0.11 -0.04 2.88 2.42 1syoA1 ASN 267 HB3 -1.02 0.09 0.17 -0.04 2.79 1.99 1syoA1 ASN 267 HD21 -0.12 -0.02 -0.06 -0.04 7.03 6.79 1syoA1 ASN 267 HD22 -0.26 0.03 -0.16 -0.04 7.74 7.31 1syoA1 CYS 268 H -0.20 0.10 -0.32 -0.55 8.50 7.54 1syoA1 CYS 268 HA -0.51 -0.02 0.11 -0.75 4.58 3.41 1syoA1 CYS 268 HB2 0.00 0.23 -0.37 -0.04 2.97 2.80 1syoA1 CYS 268 HB3 0.18 -0.07 0.10 -0.04 2.97 3.15 1syoA1 ARG 269 H -0.31 0.47 -0.93 -0.55 8.46 7.15 1syoA1 ARG 269 HA -0.00 0.18 0.77 -0.75 4.34 4.53 1syoA1 ARG 269 HB2 -0.16 0.07 0.12 -0.04 1.90 1.89 1syoA1 ARG 269 HB3 -0.06 -0.09 -0.01 -0.04 1.80 1.59 1syoA1 ARG 269 HG2 -0.15 0.37 -0.09 -0.04 1.67 1.76 1syoA1 ARG 269 HG3 -0.15 -0.12 -0.01 -0.04 1.67 1.34 1syoA1 ARG 269 HD2 -0.02 -0.11 -0.05 -0.04 3.22 3.00 1syoA1 ARG 269 HD3 0.01 0.00 -0.03 -0.04 3.22 3.16 1syoA1 PHE 270 H 0.37 0.66 0.14 -0.55 8.34 8.95 1syoA1 PHE 270 HA -0.00 0.22 0.71 -0.75 4.62 4.79 1syoA1 PHE 270 HB2 0.03 -0.06 0.12 -0.04 3.15 3.21 1syoA1 PHE 270 HB3 0.01 -0.03 -0.03 -0.04 3.06 2.97 1syoA1 PHE 270 HD2 0.03 0.18 -0.02 -0.04 7.28 7.44 1syoA1 PHE 270 HE2 0.06 0.02 -0.04 -0.04 7.38 7.38 1syoA1 PHE 270 HZ 0.15 -0.04 -0.08 -0.04 7.32 7.31 1syoA1 GLU 271 H 0.06 0.59 0.36 -0.55 8.60 9.07 1syoA1 GLU 271 HA 0.03 0.27 1.00 -0.75 4.29 4.84 1syoA1 GLU 271 HB2 -0.00 -0.10 0.14 -0.04 2.09 2.08 1syoA1 GLU 271 HB3 -0.00 0.01 0.01 -0.04 1.99 1.97 1syoA1 GLU 271 HG2 -0.00 0.08 -0.31 -0.04 2.34 2.06 1syoA1 GLU 271 HG3 -0.01 -0.04 -0.08 -0.04 2.34 2.17 1syoA1 ILE 272 H -0.01 0.74 0.34 -0.55 8.25 8.77 1syoA1 ILE 272 HA -0.03 0.21 1.18 -0.75 4.18 4.80 1syoA1 ILE 272 HB -0.06 -0.07 -0.05 -0.04 1.89 1.67 1syoA1 ILE 272 HG12 0.01 0.02 -0.30 -0.04 1.49 1.18 1syoA1 ILE 272 HG13 0.05 -0.06 -0.49 -0.04 1.21 0.67 1syoA1 ILE 272 HG23 -0.11 0.01 -0.36 -0.04 0.93 0.43 1syoA1 ILE 272 HD13 -0.02 0.00 -0.24 -0.04 0.88 0.58 1syoA1 GLU 273 H -0.06 0.92 0.39 -0.55 8.60 9.31 1syoA1 GLU 273 HA -0.04 0.25 1.14 -0.75 4.29 4.89 1syoA1 GLU 273 HB2 -0.02 -0.01 -0.01 -0.04 2.09 2.00 1syoA1 GLU 273 HB3 -0.02 -0.03 0.15 -0.04 1.99 2.05 1syoA1 GLU 273 HG2 0.03 -0.02 -0.20 -0.04 2.34 2.11 1syoA1 GLU 273 HG3 0.00 0.02 -0.01 -0.04 2.34 2.31 1syoA1 TRP 274 H -0.01 0.89 0.34 -0.55 7.97 8.65 1syoA1 TRP 274 HA -0.11 0.14 1.00 -0.75 4.62 4.89 1syoA1 TRP 274 HB2 -0.43 -0.02 -0.15 -0.04 3.23 2.59 1syoA1 TRP 274 HB3 -0.45 -0.03 0.06 -0.04 3.23 2.77 1syoA1 TRP 274 HD1 -0.01 0.07 -0.45 -0.04 7.22 6.79 1syoA1 TRP 274 HE1 0.00 0.08 -0.06 -0.04 10.20 10.18 1syoA1 TRP 274 HE3 -0.32 -0.03 -0.15 -0.04 7.59 7.06 1syoA1 TRP 274 HZ2 -0.31 0.03 -0.01 -0.04 7.44 7.12 1syoA1 TRP 274 HZ3 -0.29 0.01 -0.16 -0.04 7.13 6.65 1syoA1 TRP 274 HH2 -2.30 0.05 -0.05 -0.04 7.19 4.86 1syoA1 VAL 275 H 0.27 0.23 0.04 -0.55 8.24 8.22 1syoA1 VAL 275 HA 0.14 0.22 0.88 -0.75 4.13 4.61 1syoA1 VAL 275 HB 0.12 -0.02 0.16 -0.04 2.12 2.34 1syoA1 VAL 275 HG13 0.08 0.01 -0.13 -0.04 0.97 0.89 1syoA1 VAL 275 HG23 0.06 -0.00 -0.07 -0.04 0.95 0.90 1syoA1 THR 276 H 0.11 0.54 0.21 -0.55 8.28 8.59 1syoA1 THR 276 HA 0.13 0.13 0.75 -0.75 4.39 4.65 1syoA1 THR 276 HB -0.01 0.14 -0.21 -0.04 4.32 4.19 1syoA1 THR 276 HG23 -0.18 -0.00 -0.14 -0.04 1.22 0.85 1syoA1 GLU 277 H -0.02 0.18 0.15 -0.55 8.60 8.37 1syoA1 GLU 277 HA 0.03 0.13 0.51 -0.75 4.29 4.20 1syoA1 GLU 277 HB2 -0.17 -0.11 0.17 -0.04 2.09 1.94 1syoA1 GLU 277 HB3 0.02 0.15 0.18 -0.04 1.99 2.31 1syoA1 GLU 277 HG2 0.09 0.14 0.01 -0.04 2.34 2.54 1syoA1 GLU 277 HG3 0.02 -0.04 0.09 -0.04 2.34 2.37 1syoA1 TYR 278 H 0.02 -0.01 -0.73 -0.55 8.29 7.02 1syoA1 TYR 278 HA -0.04 0.17 0.47 -0.75 4.56 4.40 1syoA1 TYR 278 HB2 -0.18 -0.06 -0.08 -0.04 3.06 2.70 1syoA1 TYR 278 HB3 -0.16 0.08 -0.01 -0.04 2.98 2.85 1syoA1 TYR 278 HD2 -0.07 0.03 -0.03 -0.04 7.15 7.04 1syoA1 TYR 278 HE2 -0.01 0.03 -0.09 -0.04 6.85 6.73 1syoA1 ALA 279 H 0.04 0.38 -0.43 -0.55 8.40 7.84 1syoA1 ALA 279 HA 0.03 0.09 0.45 -0.75 4.34 4.15 1syoA1 ALA 279 HB3 0.06 0.00 -0.23 -0.04 1.41 1.20 1syoA1 CYS 280 H 0.04 0.27 -0.42 -0.55 8.50 7.84 1syoA1 CYS 280 HA 0.05 0.06 0.54 -0.75 4.58 4.46 1syoA1 CYS 280 HB2 0.07 0.14 -0.00 -0.04 2.97 3.14 1syoA1 CYS 280 HB3 -0.34 -0.03 0.07 -0.04 2.97 2.64 1syoA1 HIS 281 H -0.26 0.08 0.10 -0.55 8.41 7.79 1syoA1 HIS 281 HA -0.53 0.25 0.35 -0.75 4.63 3.94 1syoA1 HIS 281 HB2 -0.14 -0.11 0.05 -0.04 3.26 3.02 1syoA1 HIS 281 HB3 -0.34 0.02 0.02 -0.04 3.20 2.86 1syoA1 HIS 281 HD2 -0.05 0.02 0.07 -0.04 6.97 6.96 1syoA1 HIS 281 HE1 0.06 0.15 -0.05 -0.04 7.75 7.86 1syoA1 ARG 282 H -0.04 0.72 0.42 -0.55 8.46 9.01 1syoA1 ARG 282 HA 0.03 0.12 0.46 -0.75 4.34 4.19 1syoA1 ARG 282 HB2 0.00 0.07 0.22 -0.04 1.90 2.15 1syoA1 ARG 282 HB3 0.05 -0.09 0.17 -0.04 1.80 1.88 1syoA1 ARG 282 HG2 0.04 0.00 -0.09 -0.04 1.67 1.58 1syoA1 ARG 282 HG3 0.03 0.04 0.07 -0.04 1.67 1.77 1syoA1 ARG 282 HD2 -0.01 0.02 -0.03 -0.04 3.22 3.17 1syoA1 ARG 282 HD3 -0.02 -0.03 0.00 -0.04 3.22 3.13 1syoA1 ASP 283 H 0.16 0.05 -0.08 -0.55 8.40 7.97 1syoA1 ASP 283 HA 0.13 0.10 0.39 -0.75 4.63 4.50 1syoA1 ASP 283 HB2 0.10 0.06 0.07 -0.04 2.71 2.90 1syoA1 ASP 283 HB3 0.08 -0.02 0.13 -0.04 2.70 2.85 1syoA1 TYR 284 H 0.20 0.50 -0.55 -0.55 8.29 7.89 1syoA1 TYR 284 HA -0.03 0.28 0.66 -0.75 4.56 4.72 1syoA1 TYR 284 HB2 -0.86 -0.16 0.10 -0.04 3.06 2.10 1syoA1 TYR 284 HB3 -0.41 0.23 0.07 -0.04 2.98 2.83 1syoA1 TYR 284 HD2 -0.12 0.12 0.03 -0.04 7.15 7.15 1syoA1 TYR 284 HE2 -0.03 -0.09 -0.12 -0.04 6.85 6.57 1syoA1 LEU 285 H 0.05 0.43 0.09 -0.55 8.37 8.40 1syoA1 LEU 285 HA -0.16 0.21 0.88 -0.75 4.35 4.53 1syoA1 LEU 285 HB2 -0.02 0.00 0.11 -0.04 1.64 1.69 1syoA1 LEU 285 HB3 -0.13 -0.10 0.09 -0.04 1.64 1.46 1syoA1 LEU 285 HG 0.03 0.01 -0.06 -0.04 1.64 1.57 1syoA1 LEU 285 HD13 -0.09 0.01 0.00 -0.04 0.93 0.81 1syoA1 LEU 285 HD23 -0.18 0.02 0.03 -0.04 0.89 0.72 1syoA1 GLU 286 H 0.11 0.30 0.05 -0.55 8.60 8.51 1syoA1 GLU 286 HA -0.04 0.44 1.31 -0.75 4.29 5.24 1syoA1 GLU 286 HB2 0.05 -0.09 -0.07 -0.04 2.09 1.95 1syoA1 GLU 286 HB3 0.03 -0.02 0.05 -0.04 1.99 2.00 1syoA1 GLU 286 HG2 0.02 0.04 -0.20 -0.04 2.34 2.15 1syoA1 GLU 286 HG3 0.02 -0.10 -0.52 -0.04 2.34 1.70 1syoA1 SER 287 H -0.03 0.49 0.42 -0.55 8.46 8.79 1syoA1 SER 287 HA 0.08 0.09 0.78 -0.75 4.49 4.68 1syoA1 SER 287 HB2 -0.07 0.05 0.08 -0.04 3.95 3.98 1syoA1 SER 287 HB3 -0.16 0.07 0.09 -0.04 3.93 3.90 1syoA1 ARG 288 H 0.02 0.13 0.22 -0.55 8.46 8.28 1syoA1 ARG 288 HA 0.00 0.35 0.97 -0.75 4.34 4.91 1syoA1 ARG 288 HB2 0.01 -0.06 0.15 -0.04 1.90 1.96 1syoA1 ARG 288 HB3 0.01 0.05 0.26 -0.04 1.80 2.08 1syoA1 ARG 288 HG2 0.05 0.11 0.04 -0.04 1.67 1.83 1syoA1 ARG 288 HG3 0.04 -0.07 -0.01 -0.04 1.67 1.59 1syoA1 ARG 288 HD2 0.02 -0.04 0.07 -0.04 3.22 3.23 1syoA1 ARG 288 HD3 0.03 0.07 0.11 -0.04 3.22 3.38 1syoA1 SER 289 H -0.03 0.09 -0.07 -0.55 8.46 7.90 1syoA1 SER 289 HA -0.03 0.26 0.86 -0.75 4.49 4.82 1syoA1 SER 289 HB2 -0.03 -0.07 0.14 -0.04 3.95 3.94 1syoA1 SER 289 HB3 -0.02 0.07 -0.02 -0.04 3.93 3.92 1syoA1 CYS 290 H -0.06 0.17 0.08 -0.55 8.50 8.15 1syoA1 CYS 290 HA -0.12 0.23 0.54 -0.75 4.58 4.47 1syoA1 CYS 290 HB2 -0.08 0.03 0.09 -0.04 2.97 2.97 1syoA1 CYS 290 HB3 -0.14 -0.13 0.11 -0.04 2.97 2.77 1syoA1 SER 291 H -0.10 0.18 -0.66 -0.55 8.46 7.34 1syoA1 SER 291 HA -0.16 0.25 0.73 -0.75 4.49 4.56 1syoA1 SER 291 HB2 -0.10 0.21 0.31 -0.04 3.95 4.33 1syoA1 SER 291 HB3 -0.10 -0.17 -0.16 -0.04 3.93 3.47 1syoA1 LEU 292 H -0.14 0.60 0.41 -0.55 8.37 8.70 1syoA1 LEU 292 HA -0.17 0.14 0.78 -0.75 4.35 4.35 1syoA1 LEU 292 HB2 -0.22 -0.08 -0.09 -0.04 1.64 1.21 1syoA1 LEU 292 HB3 -0.58 0.10 0.05 -0.04 1.64 1.16 1syoA1 LEU 292 HG -0.27 -0.11 -0.34 -0.04 1.64 0.89 1syoA1 LEU 292 HD13 -0.26 0.02 -0.26 -0.04 0.93 0.39 1syoA1 LEU 292 HD23 -0.58 0.10 -0.29 -0.04 0.89 0.08 1syoA1 SER 293 H 0.65 0.18 0.24 -0.55 8.46 8.98 1syoA1 SER 293 HA 0.02 0.20 0.99 -0.75 4.49 4.94 1syoA1 SER 293 HB2 0.01 -0.07 0.14 -0.04 3.95 4.00 1syoA1 SER 293 HB3 0.04 0.11 -0.07 -0.04 3.93 3.97 1syoA1 SER 294 H 0.00 0.18 0.07 -0.55 8.46 8.17 1syoA1 SER 294 HA 0.01 0.02 0.28 -0.75 4.49 4.05 1syoA1 SER 294 HB2 0.00 -0.02 0.05 -0.04 3.95 3.94 1syoA1 SER 294 HB3 0.01 0.10 -0.05 -0.04 3.93 3.95 1syoA1 ALA 295 H 0.00 0.02 -0.06 -0.55 8.40 7.81 1syoA1 ALA 295 HA 0.01 0.12 0.35 -0.75 4.34 4.06 1syoA1 ALA 295 HB3 -0.01 -0.00 0.07 -0.04 1.41 1.43 1syoA1 GLN 296 H -0.08 -0.07 -0.13 -0.55 8.47 7.65 1syoA1 GLN 296 HA -0.05 0.15 0.64 -0.75 4.36 4.34 1syoA1 GLN 296 HB2 -0.16 -0.09 0.09 -0.04 2.15 1.95 1syoA1 GLN 296 HB3 -0.55 -0.10 0.13 -0.04 2.02 1.46 1syoA1 GLN 296 HG2 -0.54 0.27 -0.07 -0.04 2.40 2.03 1syoA1 GLN 296 HG3 -0.12 -0.10 0.06 -0.04 2.39 2.19 1syoA1 GLN 296 HE21 0.08 -0.14 0.18 -0.04 6.97 7.05 1syoA1 GLN 296 HE22 0.01 0.62 0.30 -0.04 7.69 8.57 1syoA1 HIS 297 H -0.12 0.19 0.02 -0.55 8.41 7.95 1syoA1 HIS 297 HA -0.23 0.43 1.00 -0.75 4.63 5.08 1syoA1 HIS 297 HB2 -0.11 0.18 0.18 -0.04 3.26 3.47 1syoA1 HIS 297 HB3 -0.19 0.03 0.11 -0.04 3.20 3.11 1syoA1 HIS 297 HD2 -0.12 0.23 -0.40 -0.04 6.97 6.64 1syoA1 HIS 297 HE1 -0.02 -0.07 0.09 -0.04 7.75 7.71 1syoA1 ASP 298 H 0.04 0.25 0.04 -0.55 8.40 8.18 1syoA1 ASP 298 HA 0.06 0.06 0.40 -0.75 4.63 4.41 1syoA1 ASP 298 HB2 0.32 0.08 -0.47 -0.04 2.71 2.61 1syoA1 ASP 298 HB3 0.10 -0.04 0.29 -0.04 2.70 3.02 1syoA1 VAL 299 H 0.00 0.36 -0.36 -0.55 8.24 7.69 1syoA1 VAL 299 HA -0.09 0.08 0.46 -0.75 4.13 3.83 1syoA1 VAL 299 HB -0.16 0.12 -0.42 -0.04 2.12 1.62 1syoA1 VAL 299 HG13 -0.31 -0.01 -0.35 -0.04 0.97 0.27 1syoA1 VAL 299 HG23 -0.41 0.00 -0.09 -0.04 0.95 0.41 1syoA1 ALA 300 H -0.10 0.27 -0.01 -0.55 8.40 8.01 1syoA1 ALA 300 HA -0.07 0.23 0.73 -0.75 4.34 4.48 1syoA1 ALA 300 HB3 -0.05 -0.02 0.02 -0.04 1.41 1.32 1syoA1 VAL 301 H -0.12 0.41 0.17 -0.55 8.24 8.15 1syoA1 VAL 301 HA -0.14 0.23 0.81 -0.75 4.13 4.28 1syoA1 VAL 301 HB -0.22 -0.08 -0.09 -0.04 2.12 1.70 1syoA1 VAL 301 HG13 -0.24 0.04 -0.25 -0.04 0.97 0.48 1syoA1 VAL 301 HG23 -0.24 0.01 -0.40 -0.04 0.95 0.28 1syoA1 ASP 302 H -0.17 0.32 0.08 -0.55 8.40 8.08 1syoA1 ASP 302 HA -0.17 0.17 0.98 -0.75 4.63 4.85 1syoA1 ASP 302 HB2 -0.12 0.01 -0.06 -0.04 2.71 2.49 1syoA1 ASP 302 HB3 -0.20 0.03 0.18 -0.04 2.70 2.67 1syoA1 LEU 303 H -0.24 0.94 0.27 -0.55 8.37 8.80 1syoA1 LEU 303 HA -0.41 0.13 0.64 -0.75 4.35 3.95 1syoA1 LEU 303 HB2 -0.26 0.02 0.07 -0.04 1.64 1.43 1syoA1 LEU 303 HB3 -0.39 -0.03 0.02 -0.04 1.64 1.19 1syoA1 LEU 303 HG -0.37 0.02 -0.15 -0.04 1.64 1.10 1syoA1 LEU 303 HD13 -0.56 -0.00 -0.13 -0.04 0.93 0.19 1syoA1 LEU 303 HD23 -0.68 0.01 -0.20 -0.04 0.89 -0.01 1syoA1 GLN 304 H -0.20 0.06 -0.15 -0.55 8.47 7.64 1syoA1 GLN 304 HA -0.09 0.08 0.32 -0.75 4.36 3.90 1syoA1 GLN 304 HB2 -0.09 -0.04 0.06 -0.04 2.15 2.03 1syoA1 GLN 304 HB3 -0.14 -0.00 0.01 -0.04 2.02 1.84 1syoA1 GLN 304 HG2 -0.06 -0.02 -0.07 -0.04 2.40 2.20 1syoA1 GLN 304 HG3 -0.08 0.03 -0.36 -0.04 2.39 1.93 1syoA1 GLN 304 HE21 -0.00 0.10 -0.04 -0.04 6.97 6.99 1syoA1 GLN 304 HE22 -0.02 -0.03 -0.10 -0.04 7.69 7.50 1syoA1 PRO 305 HA -0.06 0.07 0.40 -0.51 4.44 4.34 1syoA1 PRO 305 HB2 -0.20 0.03 0.02 -0.04 2.28 2.09 1syoA1 PRO 305 HB3 -0.19 -0.01 0.08 -0.04 2.02 1.86 1syoA1 PRO 305 HG2 -1.63 0.06 -0.04 -0.04 2.03 0.37 1syoA1 PRO 305 HG3 -0.97 0.03 0.03 -0.04 2.03 1.08 1syoA1 PRO 305 HD2 -0.41 -0.01 -0.62 -0.04 3.68 2.60 1syoA1 PRO 305 HD3 -0.28 0.05 -0.06 -0.04 3.65 3.32 1syoA1 LEU 306 H -0.14 0.80 -0.38 -0.55 8.37 8.11 1syoA1 LEU 306 HA 0.29 0.06 0.58 -0.75 4.35 4.53 1syoA1 LEU 306 HB2 -0.16 0.15 0.03 -0.04 1.64 1.62 1syoA1 LEU 306 HB3 -0.04 -0.05 0.07 -0.04 1.64 1.58 1syoA1 LEU 306 HG 0.05 -0.04 0.00 -0.04 1.64 1.62 1syoA1 LEU 306 HD13 -0.93 -0.02 -0.08 -0.04 0.93 -0.14 1syoA1 LEU 306 HD23 0.32 0.01 -0.03 -0.04 0.89 1.15 1syoA1 SER 307 H 0.06 0.49 -0.34 -0.55 8.46 8.13 1syoA1 SER 307 HA 0.25 0.12 0.80 -0.75 4.49 4.91 1syoA1 SER 307 HB2 0.09 -0.06 0.23 -0.04 3.95 4.17 1syoA1 SER 307 HB3 0.08 0.02 0.09 -0.04 3.93 4.07 1syoA1 ARG 308 H 0.15 0.21 -0.45 -0.55 8.46 7.82 1syoA1 ARG 308 HA 0.06 0.03 0.13 -0.75 4.34 3.80 1syoA1 ARG 308 HB2 0.09 0.04 0.04 -0.04 1.90 2.03 1syoA1 ARG 308 HB3 0.05 -0.04 0.06 -0.04 1.80 1.83 1syoA1 ARG 308 HG2 0.07 -0.10 0.06 -0.04 1.67 1.67 1syoA1 ARG 308 HG3 0.14 0.45 0.16 -0.04 1.67 2.38 1syoA1 ARG 308 HD2 0.11 -0.01 0.05 -0.04 3.22 3.33 1syoA1 ARG 308 HD3 0.07 -0.08 0.04 -0.04 3.22 3.22 1syoA1 ASP 313 HA -0.13 -0.01 0.27 -0.75 4.63 4.01 1syoA1 ASP 313 HB2 -0.08 -0.05 0.05 -0.04 2.71 2.59 1syoA1 ASP 313 HB3 -0.07 -0.02 -0.01 -0.04 2.70 2.57 1syoA1 SER 314 H -0.31 0.16 0.17 -0.55 8.46 7.93 1syoA1 SER 314 HA -0.15 0.05 0.55 -0.75 4.49 4.18 1syoA1 SER 314 HB2 -0.51 -0.08 0.12 -0.04 3.95 3.44 1syoA1 SER 314 HB3 -0.36 -0.01 0.13 -0.04 3.93 3.64 1syoA1 LEU 315 H 0.02 0.09 0.10 -0.55 8.37 8.03 1syoA1 LEU 315 HA -0.00 0.16 0.42 -0.75 4.35 4.17 1syoA1 LEU 315 HB2 0.18 -0.02 0.05 -0.04 1.64 1.81 1syoA1 LEU 315 HB3 0.11 -0.06 0.24 -0.04 1.64 1.89 1syoA1 LEU 315 HG 0.03 -0.05 0.08 -0.04 1.64 1.66 1syoA1 LEU 315 HD13 0.05 -0.01 0.05 -0.04 0.93 0.97 1syoA1 LEU 315 HD23 0.03 0.02 0.06 -0.04 0.89 0.95 1syoA1 PHE 316 H -0.45 0.19 -1.07 -0.55 8.34 6.45 1syoA1 PHE 316 HA 0.13 0.14 0.48 -0.75 4.62 4.61 1syoA1 PHE 316 HB2 0.13 -0.05 -0.22 -0.04 3.15 2.97 1syoA1 PHE 316 HB3 0.05 0.37 -0.25 -0.04 3.06 3.19 1syoA1 PHE 316 HD2 0.14 0.09 -0.50 -0.04 7.28 6.96 1syoA1 PHE 316 HE2 0.10 0.01 -0.09 -0.04 7.38 7.37 1syoA1 PHE 316 HZ -0.02 0.00 -0.02 -0.04 7.32 7.24 1syoA1 TYR 317 H 0.49 0.32 0.03 -0.55 8.29 8.59 1syoA1 TYR 317 HA -0.05 0.16 0.72 -0.75 4.56 4.64 1syoA1 TYR 317 HB2 -0.07 0.01 0.16 -0.04 3.06 3.11 1syoA1 TYR 317 HB3 -0.22 -0.01 0.07 -0.04 2.98 2.78 1syoA1 TYR 317 HD2 0.01 -0.02 0.12 -0.04 7.15 7.21 1syoA1 TYR 317 HE2 0.29 0.22 0.04 -0.04 6.85 7.36 1syoA1 THR 318 H 0.05 0.23 0.16 -0.55 8.28 8.17 1syoA1 THR 318 HA 0.09 0.33 1.18 -0.75 4.39 5.24 1syoA1 THR 318 HB -0.02 -0.00 -0.06 -0.04 4.32 4.19 1syoA1 THR 318 HG23 0.46 0.02 -0.26 -0.04 1.22 1.40 1syoA1 SER 319 H 0.07 0.56 0.24 -0.55 8.46 8.79 1syoA1 SER 319 HA 0.06 0.18 0.90 -0.75 4.49 4.88 1syoA1 SER 319 HB2 0.34 -0.05 0.12 -0.04 3.95 4.33 1syoA1 SER 319 HB3 0.25 -0.21 0.07 -0.04 3.93 4.00 1syoA1 GLU 320 H 0.06 0.18 0.22 -0.55 8.60 8.52 1syoA1 GLU 320 HA 0.02 0.06 0.67 -0.75 4.29 4.29 1syoA1 GLU 320 HB2 0.05 -0.01 0.17 -0.04 2.09 2.25 1syoA1 GLU 320 HB3 0.04 0.05 -0.01 -0.04 1.99 2.03 1syoA1 GLU 320 HG2 0.01 0.03 -0.01 -0.04 2.34 2.33 1syoA1 GLU 320 HG3 0.02 0.00 0.02 -0.04 2.34 2.34 1syoA1 ALA 321 H 0.03 0.41 0.36 -0.55 8.40 8.65 1syoA1 ALA 321 HA 0.17 0.17 0.82 -0.75 4.34 4.75 1syoA1 ALA 321 HB3 -0.01 0.04 0.02 -0.04 1.41 1.42 1syoA1 ASP 322 H 0.15 0.15 0.16 -0.55 8.40 8.31 1syoA1 ASP 322 HA 0.05 0.11 0.40 -0.75 4.63 4.43 1syoA1 ASP 322 HB2 0.12 -0.08 0.16 -0.04 2.71 2.87 1syoA1 ASP 322 HB3 0.06 0.04 0.01 -0.04 2.70 2.77 1syoA1 GLU 323 H 0.11 -0.04 -0.08 -0.55 8.60 8.04 1syoA1 GLU 323 HA -0.13 0.27 0.99 -0.75 4.29 4.67 1syoA1 GLU 323 HB2 0.09 -0.02 0.00 -0.04 2.09 2.12 1syoA1 GLU 323 HB3 -0.32 -0.02 0.08 -0.04 1.99 1.69 1syoA1 GLU 323 HG2 -0.03 0.07 -0.08 -0.04 2.34 2.26 1syoA1 GLU 323 HG3 0.04 -0.11 -0.32 -0.04 2.34 1.91 1syoA1 TYR 324 H 0.08 0.02 -0.06 -0.55 8.29 7.78 1syoA1 TYR 324 HA -0.16 0.21 0.99 -0.75 4.56 4.85 1syoA1 TYR 324 HB2 -0.56 -0.07 -0.13 -0.04 3.06 2.25 1syoA1 TYR 324 HB3 -0.49 0.07 -0.01 -0.04 2.98 2.52 1syoA1 TYR 324 HD2 -0.10 -0.05 -0.38 -0.04 7.15 6.58 1syoA1 TYR 324 HE2 0.01 0.02 -0.12 -0.04 6.85 6.71 1syoA1 THR 325 H -0.18 0.53 0.28 -0.55 8.28 8.36 1syoA1 THR 325 HA -0.17 0.15 0.95 -0.75 4.39 4.57 1syoA1 THR 325 HB -0.17 -0.03 0.07 -0.04 4.32 4.15 1syoA1 THR 325 HG23 -0.58 0.00 -0.23 -0.04 1.22 0.37 1syoA1 TYR 326 H -0.00 0.68 0.23 -0.55 8.29 8.66 1syoA1 TYR 326 HA -0.12 0.33 1.06 -0.75 4.56 5.07 1syoA1 TYR 326 HB2 0.17 -0.00 0.13 -0.04 3.06 3.31 1syoA1 TYR 326 HB3 0.17 0.00 -0.10 -0.04 2.98 3.01 1syoA1 TYR 326 HD2 -0.14 0.11 -0.19 -0.04 7.15 6.89 1syoA1 TYR 326 HE2 -0.90 -0.03 -0.18 -0.04 6.85 5.70 1syoA1 TYR 327 H 0.11 0.62 0.27 -0.55 8.29 8.75 1syoA1 TYR 327 HA 0.17 0.33 0.98 -0.75 4.56 5.29 1syoA1 TYR 327 HB2 -0.06 -0.06 0.17 -0.04 3.06 3.07 1syoA1 TYR 327 HB3 -0.02 -0.02 -0.02 -0.04 2.98 2.87 1syoA1 TYR 327 HD2 0.14 0.08 -0.15 -0.04 7.15 7.18 1syoA1 TYR 327 HE2 0.07 0.02 -0.14 -0.04 6.85 6.76 1syoA1 LEU 328 H 0.18 0.56 0.13 -0.55 8.37 8.70 1syoA1 LEU 328 HA 0.02 0.39 1.14 -0.75 4.35 5.15 1syoA1 LEU 328 HB2 -0.03 -0.03 0.13 -0.04 1.64 1.66 1syoA1 LEU 328 HB3 -0.01 0.03 -0.11 -0.04 1.64 1.51 1syoA1 LEU 328 HG -0.31 -0.02 -0.24 -0.04 1.64 1.02 1syoA1 LEU 328 HD13 -0.12 -0.02 -0.26 -0.04 0.93 0.49 1syoA1 LEU 328 HD23 -0.95 -0.00 -0.18 -0.04 0.89 -0.29 1syoA1 SER 329 H 0.05 0.41 0.08 -0.55 8.46 8.45 1syoA1 SER 329 HA 0.26 0.07 0.64 -0.75 4.49 4.70 1syoA1 SER 329 HB2 0.10 0.12 -0.66 -0.04 3.95 3.46 1syoA1 SER 329 HB3 0.12 -0.01 -0.27 -0.04 3.93 3.72 1syoA1 ILE 330 H 0.29 0.23 0.08 -0.55 8.25 8.30 1syoA1 ILE 330 HA 0.11 0.07 0.60 -0.75 4.18 4.20 1syoA1 ILE 330 HB 0.28 0.09 0.00 -0.04 1.89 2.23 1syoA1 ILE 330 HG12 0.13 0.00 -0.14 -0.04 1.49 1.45 1syoA1 ILE 330 HG13 0.33 -0.07 -0.10 -0.04 1.21 1.33 1syoA1 ILE 330 HG23 0.03 -0.01 -0.35 -0.04 0.93 0.56 1syoA1 ILE 330 HD13 0.30 0.02 -0.29 -0.04 0.88 0.87 1syoA1 CYS 331 H 0.26 0.12 0.06 -0.55 8.50 8.40 1syoA1 CYS 331 HA 0.12 0.02 0.35 -0.75 4.58 4.31 1syoA1 CYS 331 HB2 0.03 0.17 0.11 -0.04 2.97 3.24 1syoA1 CYS 331 HB3 0.01 -0.06 0.08 -0.04 2.97 2.96 1syoA1 GLY 332 H 0.04 0.09 -0.06 -0.55 8.43 7.95 1syoA1 GLY 332 HA2 0.02 -0.05 0.31 -0.51 4.01 3.78 1syoA1 GLY 332 HA3 0.02 0.03 0.38 -0.51 4.01 3.93 1syoA1 GLY 333 H 0.07 0.34 -1.04 -0.55 8.43 7.26 1syoA1 GLY 333 HA2 0.08 0.09 0.44 -0.51 4.01 4.11 1syoA1 GLY 333 HA3 0.13 0.02 0.23 -0.51 4.01 3.88 1syoA1 SER 334 H 0.09 0.14 0.23 -0.55 8.46 8.37 1syoA1 SER 334 HA 0.02 0.12 0.72 -0.75 4.49 4.60 1syoA1 SER 334 HB2 0.08 -0.03 0.11 -0.04 3.95 4.07 1syoA1 SER 334 HB3 0.03 -0.04 0.09 -0.04 3.93 3.96 1syoA1 GLN 335 H -0.03 0.07 0.09 -0.55 8.47 8.05 1syoA1 GLN 335 HA -0.05 0.16 0.63 -0.75 4.36 4.35 1syoA1 GLN 335 HB2 -0.10 0.00 0.02 -0.04 2.15 2.03 1syoA1 GLN 335 HB3 -0.20 -0.03 -0.09 -0.04 2.02 1.65 1syoA1 GLN 335 HG2 -0.05 0.09 -0.03 -0.04 2.40 2.37 1syoA1 GLN 335 HG3 -0.08 0.06 0.03 -0.04 2.39 2.36 1syoA1 GLN 335 HE21 0.03 0.35 -0.08 -0.04 6.97 7.23 1syoA1 GLN 335 HE22 -0.05 0.08 -0.50 -0.04 7.69 7.18 1syoA1 ALA 336 H -0.61 0.11 0.01 -0.55 8.40 7.36 1syoA1 ALA 336 HA -1.59 0.17 0.39 -0.75 4.34 2.55 1syoA1 ALA 336 HB3 -1.52 0.01 -0.01 -0.04 1.41 -0.15 1syoA1 PRO 337 HA -0.16 0.11 0.39 -0.51 4.44 4.27 1syoA1 PRO 337 HB2 -0.12 0.02 0.01 -0.04 2.28 2.15 1syoA1 PRO 337 HB3 -0.08 0.06 0.09 -0.04 2.02 2.05 1syoA1 PRO 337 HG2 -0.01 0.05 0.08 -0.04 2.03 2.10 1syoA1 PRO 337 HG3 -0.05 0.10 0.10 -0.04 2.03 2.14 1syoA1 PRO 337 HD2 -0.24 0.08 0.16 -0.04 3.68 3.63 1syoA1 PRO 337 HD3 -0.22 0.19 0.22 -0.04 3.65 3.79 1syoA1 ILE 338 H -0.39 0.08 -0.47 -0.55 8.25 6.92 1syoA1 ILE 338 HA -0.15 0.15 0.41 -0.75 4.18 3.83 1syoA1 ILE 338 HB -0.20 -0.02 0.00 -0.04 1.89 1.63 1syoA1 ILE 338 HG12 -0.10 0.02 0.06 -0.04 1.49 1.44 1syoA1 ILE 338 HG13 -0.08 0.03 0.08 -0.04 1.21 1.19 1syoA1 ILE 338 HG23 -0.58 -0.02 -0.22 -0.04 0.93 0.07 1syoA1 ILE 338 HD13 -0.00 0.01 -0.02 -0.04 0.88 0.83 1syoA1 CYS 339 H -0.29 0.61 -0.46 -0.55 8.50 7.81 1syoA1 CYS 339 HA -0.13 0.17 0.77 -0.75 4.58 4.65 1syoA1 CYS 339 HB2 -0.26 0.03 -0.03 -0.04 2.97 2.66 1syoA1 CYS 339 HB3 -0.12 0.01 0.07 -0.04 2.97 2.88 1syoA1 ASN 340 H -0.17 0.22 -0.18 -0.55 8.53 7.86 1syoA1 ASN 340 HA -0.10 0.09 0.37 -0.75 4.76 4.36 1syoA1 ASN 340 HB2 -0.10 0.13 0.14 -0.04 2.88 3.00 1syoA1 ASN 340 HB3 -0.07 -0.01 0.19 -0.04 2.79 2.85 1syoA1 ASN 340 HD21 -0.06 0.04 -0.05 -0.04 7.03 6.92 1syoA1 ASN 340 HD22 -0.05 -0.02 0.01 -0.04 7.74 7.64 1syoA1 LYS 341 H -0.08 0.23 -1.13 -0.55 8.42 6.88 1syoA1 LYS 341 HA -0.05 0.17 0.80 -0.75 4.32 4.50 1syoA1 LYS 341 HB2 -0.04 -0.02 0.04 -0.04 1.87 1.80 1syoA1 LYS 341 HB3 -0.06 0.00 -0.20 -0.04 1.79 1.50 1syoA1 LYS 341 HG2 -0.04 -0.01 -0.38 -0.04 1.46 0.99 1syoA1 LYS 341 HG3 -0.04 0.00 -0.10 -0.04 1.46 1.28 1syoA1 LYS 341 HD2 -0.08 0.10 -0.25 -0.04 1.69 1.42 1syoA1 LYS 341 HD3 -0.08 0.02 -0.21 -0.04 1.68 1.37 1syoA1 LYS 341 HE2 -0.07 -0.01 0.07 -0.04 2.99 2.94 1syoA1 LYS 341 HE3 -0.05 -0.05 -0.08 -0.04 2.99 2.76 1syoA1 LYS 342 H -0.06 0.52 0.18 -0.55 8.42 8.51 1syoA1 LYS 342 HA -0.04 0.13 0.74 -0.75 4.32 4.39 1syoA1 LYS 342 HB2 -0.05 -0.02 -0.04 -0.04 1.87 1.72 1syoA1 LYS 342 HB3 -0.04 0.00 -0.05 -0.04 1.79 1.66 1syoA1 LYS 342 HG2 -0.03 0.06 0.05 -0.04 1.46 1.50 1syoA1 LYS 342 HG3 -0.03 -0.01 -0.39 -0.04 1.46 0.98 1syoA1 LYS 342 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.57 1syoA1 LYS 342 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.61 1syoA1 LYS 342 HE2 -0.03 0.03 -0.08 -0.04 2.99 2.86 1syoA1 LYS 342 HE3 -0.03 -0.05 -0.13 -0.04 2.99 2.74 1syoA1 ASP 343 H -0.04 0.14 0.11 -0.55 8.40 8.06 1syoA1 ASP 343 HA -0.05 0.12 0.62 -0.75 4.63 4.56 1syoA1 ASP 343 HB2 -0.04 0.03 0.08 -0.04 2.71 2.74 1syoA1 ASP 343 HB3 -0.04 -0.02 0.21 -0.04 2.70 2.81 1syoA1 ALA 344 H -0.07 0.34 0.25 -0.55 8.40 8.38 1syoA1 ALA 344 HA -0.09 0.08 0.76 -0.75 4.34 4.34 1syoA1 ALA 344 HB3 -0.06 0.01 -0.22 -0.04 1.41 1.09 1syoA1 ALA 345 H -0.18 0.92 0.36 -0.55 8.40 8.95 1syoA1 ALA 345 HA -0.22 0.27 0.75 -0.75 4.34 4.38 1syoA1 ALA 345 HB3 -0.85 -0.03 -0.18 -0.04 1.41 0.31 1syoA1 VAL 346 H -0.14 0.30 0.09 -0.55 8.24 7.93 1syoA1 VAL 346 HA -0.04 0.28 0.83 -0.75 4.13 4.45 1syoA1 VAL 346 HB 0.02 -0.07 -0.24 -0.04 2.12 1.78 1syoA1 VAL 346 HG13 0.11 -0.00 -0.27 -0.04 0.97 0.77 1syoA1 VAL 346 HG23 -0.09 0.01 -0.28 -0.04 0.95 0.55 1syoA1 CYS 347 H 0.06 0.61 0.17 -0.55 8.50 8.79 1syoA1 CYS 347 HA -0.02 0.16 0.97 -0.75 4.58 4.94 1syoA1 CYS 347 HB2 -0.02 0.02 -0.14 -0.04 2.97 2.79 1syoA1 CYS 347 HB3 0.09 -0.03 0.08 -0.04 2.97 3.07 1syoA1 GLN 348 H -0.07 0.86 0.38 -0.55 8.47 9.09 1syoA1 GLN 348 HA -0.30 0.28 1.06 -0.75 4.36 4.64 1syoA1 GLN 348 HB2 -0.33 -0.02 -0.09 -0.04 2.15 1.67 1syoA1 GLN 348 HB3 -0.23 -0.05 0.05 -0.04 2.02 1.75 1syoA1 GLN 348 HG2 -0.44 0.04 -0.22 -0.04 2.40 1.75 1syoA1 GLN 348 HG3 -1.36 -0.02 -0.16 -0.04 2.39 0.81 1syoA1 GLN 348 HE21 -0.55 -0.02 -0.15 -0.04 6.97 6.21 1syoA1 GLN 348 HE22 -0.53 -0.02 -0.17 -0.04 7.69 6.93 1syoA1 VAL 349 H -0.14 0.49 0.29 -0.55 8.24 8.32 1syoA1 VAL 349 HA 0.04 0.34 1.08 -0.75 4.13 4.83 1syoA1 VAL 349 HB 0.10 -0.09 0.05 -0.04 2.12 2.14 1syoA1 VAL 349 HG13 0.04 0.05 -0.19 -0.04 0.97 0.83 1syoA1 VAL 349 HG23 0.21 0.01 -0.23 -0.04 0.95 0.90 1syoA1 LYS 350 H 0.04 0.69 0.24 -0.55 8.42 8.84 1syoA1 LYS 350 HA -0.38 0.04 0.56 -0.75 4.32 3.79 1syoA1 LYS 350 HB2 0.03 0.10 0.19 -0.04 1.87 2.15 1syoA1 LYS 350 HB3 -0.06 0.05 0.20 -0.04 1.79 1.94 1syoA1 LYS 350 HG2 -0.23 -0.20 -0.09 -0.04 1.46 0.90 1syoA1 LYS 350 HG3 -0.39 0.02 0.03 -0.04 1.46 1.08 1syoA1 LYS 350 HD2 0.02 0.02 0.01 -0.04 1.69 1.69 1syoA1 LYS 350 HD3 -0.04 -0.01 -0.07 -0.04 1.68 1.52 1syoA1 LYS 350 HE2 -0.09 -0.01 -0.04 -0.04 2.99 2.81 1syoA1 LYS 350 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1syoA1 LYS 351 H -0.37 0.78 0.43 -0.55 8.42 8.71 1syoA1 LYS 351 HA -0.08 0.06 0.32 -0.75 4.32 3.86 1syoA1 LYS 351 HB2 -0.17 0.08 0.06 -0.04 1.87 1.79 1syoA1 LYS 351 HB3 -0.08 -0.02 -0.02 -0.04 1.79 1.63 1syoA1 LYS 351 HG2 -0.08 -0.05 -0.23 -0.04 1.46 1.07 1syoA1 LYS 351 HG3 -0.15 -0.09 -0.77 -0.04 1.46 0.42 1syoA1 LYS 351 HD2 -0.04 0.20 -0.24 -0.04 1.69 1.57 1syoA1 LYS 351 HD3 -0.06 0.13 -0.35 -0.04 1.68 1.36 1syoA1 LYS 351 HE2 -0.04 -0.04 -0.05 -0.04 2.99 2.81 1syoA1 LYS 351 HE3 -0.03 -0.07 -0.08 -0.04 2.99 2.77 1syoA1 ALA 352 H -0.17 0.10 -0.25 -0.55 8.40 7.53 1syoA1 ALA 352 HA -0.06 0.21 0.79 -0.75 4.34 4.52 1syoA1 ALA 352 HB3 -0.08 0.00 0.10 -0.04 1.41 1.40 1syoA1 ASP 353 H -0.06 0.46 -0.65 -0.55 8.40 7.59 1syoA1 ASP 353 HA -0.03 0.06 0.41 -0.75 4.63 4.31 1syoA1 ASP 353 HB2 -0.03 0.28 -0.05 -0.04 2.71 2.86 1syoA1 ASP 353 HB3 -0.03 -0.05 0.09 -0.04 2.70 2.66 1syoA1 SER 354 H -0.02 0.18 0.05 -0.55 8.46 8.12 1syoA1 SER 354 HA -0.01 0.13 0.30 -0.75 4.49 4.16 1syoA1 SER 354 HB2 -0.01 0.03 0.11 -0.04 3.95 4.04 1syoA1 SER 354 HB3 -0.01 0.02 0.10 -0.04 3.93 4.00 1syoA1 THR 355 H -0.01 -0.12 -1.03 -0.55 8.28 6.57 1syoA1 THR 355 HA -0.01 0.24 0.84 -0.75 4.39 4.71 1syoA1 THR 355 HB -0.01 0.01 -0.05 -0.04 4.32 4.23 1syoA1 THR 355 HG23 -0.01 0.00 -0.07 -0.04 1.22 1.10 1syoA1 GLN 356 H -0.00 0.31 0.09 -0.55 8.47 8.33 1syoA1 GLN 356 HA 0.02 0.10 0.68 -0.75 4.36 4.41 1syoA1 GLN 356 HB2 0.02 -0.03 0.13 -0.04 2.15 2.23 1syoA1 GLN 356 HB3 0.03 -0.06 0.25 -0.04 2.02 2.20 1syoA1 GLN 356 HG2 0.08 -0.00 -0.16 -0.04 2.40 2.28 1syoA1 GLN 356 HG3 0.04 0.05 0.02 -0.04 2.39 2.46 1syoA1 GLN 356 HE21 0.13 -0.01 -0.04 -0.04 6.97 7.00 1syoA1 GLN 356 HE22 0.20 -0.02 -0.08 -0.04 7.69 7.75 1syoA1 VAL 357 H 0.01 0.29 0.26 -0.55 8.24 8.24 1syoA1 VAL 357 HA 0.01 0.35 1.05 -0.75 4.13 4.79 1syoA1 VAL 357 HB -0.02 -0.01 0.07 -0.04 2.12 2.12 1syoA1 VAL 357 HG13 -0.03 -0.03 -0.15 -0.04 0.97 0.73 1syoA1 VAL 357 HG23 -0.02 0.02 -0.22 -0.04 0.95 0.70 1syoA1 LYS 358 H -0.03 0.62 0.34 -0.55 8.42 8.80 1syoA1 LYS 358 HA -0.01 0.15 0.89 -0.75 4.32 4.60 1syoA1 LYS 358 HB2 -0.08 -0.07 -0.01 -0.04 1.87 1.67 1syoA1 LYS 358 HB3 -0.01 0.03 -0.07 -0.04 1.79 1.69 1syoA1 LYS 358 HG2 0.02 -0.04 -0.69 -0.04 1.46 0.71 1syoA1 LYS 358 HG3 0.02 -0.05 -0.19 -0.04 1.46 1.20 1syoA1 LYS 358 HD2 0.03 -0.02 -0.03 -0.04 1.69 1.63 1syoA1 LYS 358 HD3 0.02 0.25 0.07 -0.04 1.68 1.97 1syoA1 LYS 358 HE2 0.05 -0.03 -0.11 -0.04 2.99 2.85 1syoA1 LYS 358 HE3 0.06 -0.06 -0.09 -0.04 2.99 2.86 1syoA1 VAL 359 H -0.02 0.18 0.15 -0.55 8.24 8.01 1syoA1 VAL 359 HA -0.04 0.17 0.78 -0.75 4.13 4.29 1syoA1 VAL 359 HB -0.02 -0.06 0.23 -0.04 2.12 2.22 1syoA1 VAL 359 HG13 -0.04 0.00 -0.15 -0.04 0.97 0.75 1syoA1 VAL 359 HG23 -0.04 0.03 -0.11 -0.04 0.95 0.79 1syoA1 ALA 360 H -0.04 0.81 0.31 -0.55 8.40 8.94 1syoA1 ALA 360 HA 0.05 0.10 0.63 -0.75 4.34 4.37 1syoA1 ALA 360 HB3 -0.15 -0.01 -0.12 -0.04 1.41 1.09 1syoA1 GLY 361 H -0.01 0.08 -0.42 -0.55 8.43 7.53 1syoA1 GLY 361 HA2 0.07 0.16 0.04 -0.51 4.01 3.76 1syoA1 GLY 361 HA3 0.07 0.06 0.33 -0.51 4.01 3.96 1syoA1 ARG 362 H -0.05 0.79 0.15 -0.55 8.46 8.79 1syoA1 ARG 362 HA -0.09 0.12 0.85 -0.75 4.34 4.46 1syoA1 ARG 362 HB2 -0.13 0.05 0.17 -0.04 1.90 1.95 1syoA1 ARG 362 HB3 -0.08 -0.10 0.08 -0.04 1.80 1.66 1syoA1 ARG 362 HG2 -0.06 0.09 0.04 -0.04 1.67 1.70 1syoA1 ARG 362 HG3 -0.05 0.10 -0.13 -0.04 1.67 1.54 1syoA1 ARG 362 HD2 -0.06 -0.03 0.11 -0.04 3.22 3.20 1syoA1 ARG 362 HD3 -0.05 -0.09 0.06 -0.04 3.22 3.10 1syoA1 PRO 363 HA 0.12 0.10 0.36 -0.51 4.44 4.51 1syoA1 PRO 363 HB2 0.00 0.04 -0.03 -0.04 2.28 2.24 1syoA1 PRO 363 HB3 -0.08 0.08 0.01 -0.04 2.02 1.99 1syoA1 PRO 363 HG2 -0.04 0.01 -0.01 -0.04 2.03 1.94 1syoA1 PRO 363 HG3 -0.06 0.11 -0.07 -0.04 2.03 1.97 1syoA1 PRO 363 HD2 -0.08 0.16 0.03 -0.04 3.68 3.76 1syoA1 PRO 363 HD3 -0.12 0.08 -0.15 -0.04 3.65 3.41 1syoA1 GLN 364 H -0.05 0.07 -0.30 -0.55 8.47 7.65 1syoA1 GLN 364 HA -0.03 0.14 0.53 -0.75 4.36 4.25 1syoA1 GLN 364 HB2 -0.08 -0.00 0.00 -0.04 2.15 2.03 1syoA1 GLN 364 HB3 -0.06 0.03 0.06 -0.04 2.02 2.01 1syoA1 GLN 364 HG2 -0.04 0.02 0.01 -0.04 2.40 2.35 1syoA1 GLN 364 HG3 -0.03 0.03 -0.03 -0.04 2.39 2.32 1syoA1 GLN 364 HE21 -0.04 0.00 -0.02 -0.04 6.97 6.87 1syoA1 GLN 364 HE22 -0.03 0.03 -0.03 -0.04 7.69 7.62 1syoA1 ASN 365 H -0.17 0.19 -0.43 -0.55 8.53 7.57 1syoA1 ASN 365 HA -0.50 0.20 0.81 -0.75 4.76 4.53 1syoA1 ASN 365 HB2 -0.71 0.11 0.15 -0.04 2.88 2.39 1syoA1 ASN 365 HB3 -2.58 -0.06 -0.00 -0.04 2.79 0.11 1syoA1 ASN 365 HD21 -0.09 0.02 -0.01 -0.04 7.03 6.91 1syoA1 ASN 365 HD22 -0.19 -0.09 -0.23 -0.04 7.74 7.19 1syoA1 LEU 366 H -0.13 0.32 -0.18 -0.55 8.37 7.84 1syoA1 LEU 366 HA -0.23 0.39 1.22 -0.75 4.35 4.98 1syoA1 LEU 366 HB2 -0.79 -0.03 0.01 -0.04 1.64 0.79 1syoA1 LEU 366 HB3 0.01 0.06 -0.09 -0.04 1.64 1.58 1syoA1 LEU 366 HG -0.06 0.17 -0.10 -0.04 1.64 1.61 1syoA1 LEU 366 HD13 -0.15 -0.03 -0.66 -0.04 0.93 0.05 1syoA1 LEU 366 HD23 0.03 -0.03 -0.07 -0.04 0.89 0.78 1syoA1 THR 367 H -0.12 0.66 0.32 -0.55 8.28 8.60 1syoA1 THR 367 HA 0.01 0.29 0.98 -0.75 4.39 4.92 1syoA1 THR 367 HB 0.09 -0.08 0.07 -0.04 4.32 4.37 1syoA1 THR 367 HG23 0.03 -0.01 -0.21 -0.04 1.22 0.99 1syoA1 LEU 368 H -0.05 0.63 0.29 -0.55 8.37 8.70 1syoA1 LEU 368 HA -0.05 0.17 1.00 -0.75 4.35 4.71 1syoA1 LEU 368 HB2 -0.11 0.01 0.01 -0.04 1.64 1.51 1syoA1 LEU 368 HB3 -0.12 -0.04 0.16 -0.04 1.64 1.59 1syoA1 LEU 368 HG -0.14 0.02 -0.31 -0.04 1.64 1.17 1syoA1 LEU 368 HD13 -0.10 0.03 -0.11 -0.04 0.93 0.71 1syoA1 LEU 368 HD23 -0.18 -0.04 -0.35 -0.04 0.89 0.27 1syoA1 ARG 369 H 0.01 0.84 0.40 -0.55 8.46 9.15 1syoA1 ARG 369 HA -0.03 0.47 1.17 -0.75 4.34 5.21 1syoA1 ARG 369 HB2 0.03 -0.06 -0.17 -0.04 1.90 1.66 1syoA1 ARG 369 HB3 0.05 -0.04 0.05 -0.04 1.80 1.82 1syoA1 ARG 369 HG2 0.02 -0.06 -0.25 -0.04 1.67 1.34 1syoA1 ARG 369 HG3 -0.03 0.13 -0.06 -0.04 1.67 1.67 1syoA1 ARG 369 HD2 0.17 -0.01 -0.11 -0.04 3.22 3.23 1syoA1 ARG 369 HD3 0.08 -0.02 -0.12 -0.04 3.22 3.11 1syoA1 TYR 370 H -0.02 0.68 0.30 -0.55 8.29 8.70 1syoA1 TYR 370 HA -0.06 0.31 0.92 -0.75 4.56 4.97 1syoA1 TYR 370 HB2 -0.13 -0.03 -0.17 -0.04 3.06 2.69 1syoA1 TYR 370 HB3 -0.17 0.08 0.09 -0.04 2.98 2.94 1syoA1 TYR 370 HD2 -0.09 0.05 -0.20 -0.04 7.15 6.87 1syoA1 TYR 370 HE2 -0.02 0.03 -0.22 -0.04 6.85 6.59 1syoA1 SER 371 H -0.48 0.58 0.15 -0.55 8.46 8.16 1syoA1 SER 371 HA -0.37 0.08 0.72 -0.75 4.49 4.16 1syoA1 SER 371 HB2 -0.53 0.16 -0.29 -0.04 3.95 3.25 1syoA1 SER 371 HB3 -0.54 0.02 -0.05 -0.04 3.93 3.33 1syoA1 ASP 372 H -0.22 0.17 0.18 -0.55 8.40 7.98 1syoA1 ASP 372 HA -0.06 0.27 0.42 -0.75 4.63 4.51 1syoA1 ASP 372 HB2 0.00 0.24 -0.02 -0.04 2.71 2.90 1syoA1 ASP 372 HB3 0.05 -0.06 0.38 -0.04 2.70 3.03 1syoA1 GLY 373 H -0.39 0.08 -0.17 -0.55 8.43 7.40 1syoA1 GLY 373 HA2 -0.05 -0.01 0.25 -0.51 4.01 3.69 1syoA1 GLY 373 HA3 -0.04 0.07 0.52 -0.51 4.01 4.05 1syoA1 ASP 374 H -0.28 0.38 -0.52 -0.55 8.40 7.44 1syoA1 ASP 374 HA 0.02 0.20 0.99 -0.75 4.63 5.09 1syoA1 ASP 374 HB2 -0.01 0.04 0.08 -0.04 2.71 2.78 1syoA1 ASP 374 HB3 0.05 0.01 -0.04 -0.04 2.70 2.69 1syoA1 LEU 375 H 0.16 0.33 0.24 -0.55 8.37 8.56 1syoA1 LEU 375 HA 0.24 0.29 1.04 -0.75 4.35 5.16 1syoA1 LEU 375 HB2 0.36 -0.03 -0.02 -0.04 1.64 1.90 1syoA1 LEU 375 HB3 0.22 0.03 0.18 -0.04 1.64 2.03 1syoA1 LEU 375 HG 0.06 -0.03 -0.24 -0.04 1.64 1.39 1syoA1 LEU 375 HD13 0.04 0.07 -0.14 -0.04 0.93 0.87 1syoA1 LEU 375 HD23 -0.15 -0.02 -0.15 -0.04 0.89 0.53 1syoA1 THR 376 H 0.11 0.81 0.37 -0.55 8.28 9.02 1syoA1 THR 376 HA 0.20 0.27 1.13 -0.75 4.39 5.23 1syoA1 THR 376 HB 0.10 -0.02 0.03 -0.04 4.32 4.39 1syoA1 THR 376 HG23 0.11 -0.01 -0.28 -0.04 1.22 0.99 1syoA1 LEU 377 H 0.18 0.51 0.29 -0.55 8.37 8.81 1syoA1 LEU 377 HA 0.01 0.24 1.04 -0.75 4.35 4.89 1syoA1 LEU 377 HB2 0.24 0.00 -0.03 -0.04 1.64 1.81 1syoA1 LEU 377 HB3 0.28 -0.04 0.16 -0.04 1.64 2.00 1syoA1 LEU 377 HG -0.18 -0.01 -0.34 -0.04 1.64 1.07 1syoA1 LEU 377 HD13 -0.24 0.03 -0.15 -0.04 0.93 0.53 1syoA1 LEU 377 HD23 0.16 -0.02 -0.13 -0.04 0.89 0.86 1syoA1 ILE 378 H -0.06 0.90 0.38 -0.55 8.25 8.93 1syoA1 ILE 378 HA 0.07 0.29 1.25 -0.75 4.18 5.04 1syoA1 ILE 378 HB 0.10 -0.05 0.08 -0.04 1.89 1.98 1syoA1 ILE 378 HG12 0.07 -0.02 -0.18 -0.04 1.49 1.32 1syoA1 ILE 378 HG13 0.05 0.04 -0.20 -0.04 1.21 1.07 1syoA1 ILE 378 HG23 0.15 0.01 -0.15 -0.04 0.93 0.90 1syoA1 ILE 378 HD13 0.05 -0.01 -0.11 -0.04 0.88 0.77 1syoA1 TYR 379 H 0.21 0.66 0.41 -0.55 8.29 9.03 1syoA1 TYR 379 HA -0.01 0.39 1.07 -0.75 4.56 5.27 1syoA1 TYR 379 HB2 0.05 -0.02 0.13 -0.04 3.06 3.19 1syoA1 TYR 379 HB3 -0.01 -0.14 -0.05 -0.04 2.98 2.74 1syoA1 TYR 379 HD2 -0.02 0.18 -0.22 -0.04 7.15 7.04 1syoA1 TYR 379 HE2 0.01 0.03 -0.11 -0.04 6.85 6.73 1syoA1 PHE 380 H -0.35 0.71 0.34 -0.55 8.34 8.48 1syoA1 PHE 380 HA 0.04 0.26 1.04 -0.75 4.62 5.20 1syoA1 PHE 380 HB2 -0.05 -0.16 0.23 -0.04 3.15 3.12 1syoA1 PHE 380 HB3 0.01 0.04 -0.07 -0.04 3.06 3.00 1syoA1 PHE 380 HD2 -0.01 -0.06 -0.18 -0.04 7.28 6.99 1syoA1 PHE 380 HE2 -0.02 0.01 -0.24 -0.04 7.38 7.09 1syoA1 PHE 380 HZ -0.01 0.03 -0.11 -0.04 7.32 7.19 1syoA1 GLY 381 H 0.26 0.19 0.16 -0.55 8.43 8.49 1syoA1 GLY 381 HA2 0.04 0.03 0.36 -0.51 4.01 3.94 1syoA1 GLY 381 HA3 -0.03 -0.00 0.50 -0.51 4.01 3.97 1syoA1 GLY 382 H 0.01 0.53 -0.26 -0.55 8.43 8.16 1syoA1 GLY 382 HA2 -0.00 -0.05 0.31 -0.51 4.01 3.75 1syoA1 GLY 382 HA3 0.03 0.05 0.17 -0.51 4.01 3.75 1syoA1 GLU 383 H 0.01 0.51 0.32 -0.55 8.60 8.90 1syoA1 GLU 383 HA 0.01 0.06 0.48 -0.75 4.29 4.08 1syoA1 GLU 383 HB2 0.02 -0.05 0.17 -0.04 2.09 2.19 1syoA1 GLU 383 HB3 0.02 0.08 0.10 -0.04 1.99 2.15 1syoA1 GLU 383 HG2 0.00 0.05 0.12 -0.04 2.34 2.47 1syoA1 GLU 383 HG3 -0.01 0.00 0.17 -0.04 2.34 2.47 1syoA1 GLU 384 H 0.02 0.07 0.17 -0.55 8.60 8.31 1syoA1 GLU 384 HA 0.03 0.21 0.31 -0.75 4.29 4.09 1syoA1 GLU 384 HB2 0.04 -0.07 0.06 -0.04 2.09 2.07 1syoA1 GLU 384 HB3 0.05 0.04 -0.15 -0.04 1.99 1.90 1syoA1 GLU 384 HG2 0.00 0.08 -0.04 -0.04 2.34 2.35 1syoA1 GLU 384 HG3 0.01 -0.06 0.07 -0.04 2.34 2.32 1syoA1 CYS 385 H 0.13 0.42 0.04 -0.55 8.50 8.54 1syoA1 CYS 385 HA 0.11 0.15 0.71 -0.75 4.58 4.79 1syoA1 CYS 385 HB2 0.23 0.08 0.10 -0.04 2.97 3.34 1syoA1 CYS 385 HB3 0.16 -0.12 0.04 -0.04 2.97 3.00 1syoA1 SER 386 H 0.09 0.18 0.10 -0.55 8.46 8.28 1syoA1 SER 386 HA 0.07 0.11 0.27 -0.75 4.49 4.18 1syoA1 SER 386 HB2 0.05 0.05 0.03 -0.04 3.95 4.04 1syoA1 SER 386 HB3 0.05 0.04 0.12 -0.04 3.93 4.10 1syoA1 SER 387 H 0.14 0.01 -0.46 -0.55 8.46 7.61 1syoA1 SER 387 HA 0.10 -0.05 0.49 -0.75 4.49 4.28 1syoA1 SER 387 HB2 0.41 0.09 0.09 -0.04 3.95 4.50 1syoA1 SER 387 HB3 0.19 0.01 0.07 -0.04 3.93 4.16 1syoA1 GLY 388 H 0.16 0.83 -0.09 -0.55 8.43 8.78 1syoA1 GLY 388 HA2 0.09 0.04 0.29 -0.51 4.01 3.92 1syoA1 GLY 388 HA3 0.11 0.14 0.93 -0.51 4.01 4.68 1syoA1 PHE 389 H 0.30 -0.01 -0.17 -0.55 8.34 7.91 1syoA1 PHE 389 HA -0.02 0.15 0.31 -0.75 4.62 4.30 1syoA1 PHE 389 HB2 -0.13 -0.02 -0.07 -0.04 3.15 2.90 1syoA1 PHE 389 HB3 0.02 -0.11 0.01 -0.04 3.06 2.94 1syoA1 PHE 389 HD2 -0.11 -0.07 -0.32 -0.04 7.28 6.73 1syoA1 PHE 389 HE2 -0.08 -0.07 -0.12 -0.04 7.38 7.07 1syoA1 PHE 389 HZ -0.07 -0.07 -0.08 -0.04 7.32 7.05 1syoA1 GLN 390 H -0.42 0.14 0.20 -0.55 8.47 7.85 1syoA1 GLN 390 HA -0.08 0.08 0.16 -0.75 4.36 3.76 1syoA1 GLN 390 HB2 -0.23 -0.16 0.16 -0.04 2.15 1.88 1syoA1 GLN 390 HB3 -0.08 0.32 -0.04 -0.04 2.02 2.18 1syoA1 GLN 390 HG2 -0.05 0.01 0.02 -0.04 2.40 2.34 1syoA1 GLN 390 HG3 -0.10 -0.02 0.15 -0.04 2.39 2.37 1syoA1 GLN 390 HE21 0.00 -0.03 0.02 -0.04 6.97 6.91 1syoA1 GLN 390 HE22 -0.01 -0.00 0.03 -0.04 7.69 7.67 1syoA1 ARG 391 H 0.02 0.74 -0.05 -0.55 8.46 8.62 1syoA1 ARG 391 HA 0.25 0.27 0.41 -0.75 4.34 4.51 1syoA1 ARG 391 HB2 0.10 -0.02 0.18 -0.04 1.90 2.11 1syoA1 ARG 391 HB3 0.26 -0.07 0.04 -0.04 1.80 1.99 1syoA1 ARG 391 HG2 0.40 -0.02 0.05 -0.04 1.67 2.06 1syoA1 ARG 391 HG3 0.17 0.22 0.03 -0.04 1.67 2.05 1syoA1 ARG 391 HD2 0.06 -0.03 -0.25 -0.04 3.22 2.96 1syoA1 ARG 391 HD3 0.19 -0.06 -0.15 -0.04 3.22 3.17 1syoA1 MET 392 H 0.35 0.42 0.41 -0.55 8.47 9.11 1syoA1 MET 392 HA 0.19 0.19 0.89 -0.75 4.52 5.03 1syoA1 MET 392 HB2 0.09 0.01 -0.03 -0.04 2.15 2.18 1syoA1 MET 392 HB3 0.30 -0.03 0.10 -0.04 2.03 2.36 1syoA1 MET 392 HG2 0.13 -0.04 -0.24 -0.04 2.63 2.45 1syoA1 MET 392 HG3 0.23 0.08 0.00 -0.04 2.56 2.83 1syoA1 MET 392 HE3 0.11 -0.01 -0.11 -0.04 2.10 2.05 1syoA1 SER 393 H 0.23 0.69 0.50 -0.55 8.46 9.33 1syoA1 SER 393 HA 0.24 0.13 1.16 -0.75 4.49 5.26 1syoA1 SER 393 HB2 0.24 -0.06 0.12 -0.04 3.95 4.21 1syoA1 SER 393 HB3 0.36 -0.01 -0.05 -0.04 3.93 4.19 1syoA1 VAL 394 H 0.01 0.67 0.31 -0.55 8.24 8.68 1syoA1 VAL 394 HA 0.10 0.26 1.14 -0.75 4.13 4.87 1syoA1 VAL 394 HB 0.06 0.02 -0.03 -0.04 2.12 2.13 1syoA1 VAL 394 HG13 -0.21 0.02 -0.22 -0.04 0.97 0.51 1syoA1 VAL 394 HG23 0.09 -0.02 -0.08 -0.04 0.95 0.91 1syoA1 ILE 395 H 0.12 0.80 0.28 -0.55 8.25 8.89 1syoA1 ILE 395 HA 0.16 0.08 0.82 -0.75 4.18 4.48 1syoA1 ILE 395 HB 0.04 -0.01 0.20 -0.04 1.89 2.08 1syoA1 ILE 395 HG12 -0.01 -0.04 -0.20 -0.04 1.49 1.19 1syoA1 ILE 395 HG13 0.13 0.04 -0.19 -0.04 1.21 1.14 1syoA1 ILE 395 HG23 -0.49 -0.01 -0.33 -0.04 0.93 0.05 1syoA1 ILE 395 HD13 0.26 -0.00 -0.16 -0.04 0.88 0.93 1syoA1 ASN 396 H 0.10 0.72 0.29 -0.55 8.53 9.10 1syoA1 ASN 396 HA 0.11 0.11 0.70 -0.75 4.76 4.93 1syoA1 ASN 396 HB2 0.09 0.06 0.34 -0.04 2.88 3.32 1syoA1 ASN 396 HB3 0.09 -0.00 0.04 -0.04 2.79 2.88 1syoA1 ASN 396 HD21 0.28 -0.03 -0.02 -0.04 7.03 7.22 1syoA1 ASN 396 HD22 0.18 0.08 0.08 -0.04 7.74 8.03 1syoA1 PHE 397 H 0.24 0.71 0.44 -0.55 8.34 9.17 1syoA1 PHE 397 HA 0.14 0.10 0.85 -0.75 4.62 4.96 1syoA1 PHE 397 HB2 0.03 0.13 0.12 -0.04 3.15 3.39 1syoA1 PHE 397 HB3 0.01 -0.04 -0.05 -0.04 3.06 2.93 1syoA1 PHE 397 HD2 -0.07 0.13 -0.05 -0.04 7.28 7.25 1syoA1 PHE 397 HE2 -0.92 -0.01 -0.12 -0.04 7.38 6.29 1syoA1 PHE 397 HZ -0.99 -0.01 -0.13 -0.04 7.32 6.14 1syoA1 GLU 398 H 0.26 0.39 0.18 -0.55 8.60 8.89 1syoA1 GLU 398 HA 0.14 0.17 0.96 -0.75 4.29 4.81 1syoA1 GLU 398 HB2 0.13 -0.05 -0.06 -0.04 2.09 2.06 1syoA1 GLU 398 HB3 0.11 0.02 -0.11 -0.04 1.99 1.97 1syoA1 GLU 398 HG2 0.08 -0.03 -0.03 -0.04 2.34 2.32 1syoA1 GLU 398 HG3 0.09 -0.00 0.09 -0.04 2.34 2.47 1syoA1 CYS 399 H 0.10 0.13 0.15 -0.55 8.50 8.33 1syoA1 CYS 399 HA 0.07 0.13 0.39 -0.75 4.58 4.41 1syoA1 CYS 399 HB2 0.05 0.19 0.02 -0.04 2.97 3.19 1syoA1 CYS 399 HB3 0.06 -0.03 0.17 -0.04 2.97 3.14 1syoA1 ASN 400 H 0.04 0.53 -0.01 -0.55 8.53 8.55 1syoA1 ASN 400 HA 0.04 0.03 0.48 -0.75 4.76 4.56 1syoA1 ASN 400 HB2 0.07 0.08 -0.29 -0.04 2.88 2.70 1syoA1 ASN 400 HB3 0.08 0.00 -0.19 -0.04 2.79 2.63 1syoA1 ASN 400 HD21 0.03 0.05 -0.04 -0.04 7.03 7.03 1syoA1 ASN 400 HD22 0.04 0.04 0.02 -0.04 7.74 7.80 1syoA1 GLN 401 H 0.01 0.15 0.02 -0.55 8.47 8.12 1syoA1 GLN 401 HA -0.02 0.05 0.43 -0.75 4.36 4.06 1syoA1 GLN 401 HB2 0.00 -0.03 0.10 -0.04 2.15 2.18 1syoA1 GLN 401 HB3 -0.01 0.03 0.03 -0.04 2.02 2.03 1syoA1 GLN 401 HG2 0.00 -0.05 0.06 -0.04 2.40 2.38 1syoA1 GLN 401 HG3 0.00 0.02 0.04 -0.04 2.39 2.41 1syoA1 GLN 401 HE21 -0.01 0.07 0.04 -0.04 6.97 7.04 1syoA1 GLN 401 HE22 -0.00 -0.02 0.02 -0.04 7.69 7.64 1syoA1 THR 402 H 0.01 0.04 -0.29 -0.55 8.28 7.49 1syoA1 THR 402 HA 0.00 0.19 0.82 -0.75 4.39 4.65 1syoA1 THR 402 HB 0.01 0.01 0.07 -0.04 4.32 4.38 1syoA1 THR 402 HG23 0.01 -0.00 -0.07 -0.04 1.22 1.12 1syoA1 ALA 403 H 0.01 0.34 0.06 -0.55 8.40 8.26 1syoA1 ALA 403 HA 0.04 0.08 0.83 -0.75 4.34 4.54 1syoA1 ALA 403 HB3 0.07 0.12 -0.08 -0.04 1.41 1.48 1syoA1 GLY 404 H 0.05 0.10 0.09 -0.55 8.43 8.12 1syoA1 GLY 404 HA2 0.03 0.01 0.29 -0.51 4.01 3.83 1syoA1 GLY 404 HA3 0.04 0.06 0.34 -0.51 4.01 3.94 1syoA1 ASN 405 H 0.04 0.11 0.15 -0.55 8.53 8.28 1syoA1 ASN 405 HA 0.04 0.03 0.40 -0.75 4.76 4.48 1syoA1 ASN 405 HB2 0.13 -0.19 0.02 -0.04 2.88 2.80 1syoA1 ASN 405 HB3 0.10 0.08 0.16 -0.04 2.79 3.09 1syoA1 ASN 405 HD21 0.07 0.02 -0.11 -0.04 7.03 6.97 1syoA1 ASN 405 HD22 0.13 -0.13 -0.24 -0.04 7.74 7.47 1syoA1 ASN 406 H 0.02 0.06 0.05 -0.55 8.53 8.11 1syoA1 ASN 406 HA 0.01 0.00 0.34 -0.75 4.76 4.36 1syoA1 ASN 406 HB2 0.04 0.13 0.05 -0.04 2.88 3.05 1syoA1 ASN 406 HB3 0.02 0.01 0.19 -0.04 2.79 2.96 1syoA1 ASN 406 HD21 0.02 0.01 0.03 -0.04 7.03 7.05 1syoA1 ASN 406 HD22 0.02 0.02 0.07 -0.04 7.74 7.81 1syoA1 GLY 407 H 0.01 0.24 -0.48 -0.55 8.43 7.65 1syoA1 GLY 407 HA2 -0.04 -0.04 0.46 -0.51 4.01 3.88 1syoA1 GLY 407 HA3 -0.11 0.09 0.86 -0.51 4.01 4.33 1syoA1 ARG 408 H -0.02 0.38 -0.24 -0.55 8.46 8.03 1syoA1 ARG 408 HA -0.02 -0.20 0.37 -0.75 4.34 3.74 1syoA1 ARG 408 HB2 0.17 0.20 0.24 -0.04 1.90 2.47 1syoA1 ARG 408 HB3 0.37 0.04 -0.04 -0.04 1.80 2.12 1syoA1 ARG 408 HG2 0.35 -0.10 0.02 -0.04 1.67 1.89 1syoA1 ARG 408 HG3 0.14 0.03 0.10 -0.04 1.67 1.89 1syoA1 ARG 408 HD2 0.35 0.01 0.04 -0.04 3.22 3.58 1syoA1 ARG 408 HD3 0.26 0.12 0.10 -0.04 3.22 3.66 1syoA1 GLY 409 H 0.18 0.17 -0.19 -0.55 8.43 8.05 1syoA1 GLY 409 HA2 0.16 -0.15 0.21 -0.51 4.01 3.72 1syoA1 GLY 409 HA3 0.33 0.38 0.79 -0.51 4.01 5.00 1syoA1 ALA 410 H -0.04 0.29 0.21 -0.55 8.40 8.32 1syoA1 ALA 410 HA -0.40 0.13 0.51 -0.75 4.34 3.82 1syoA1 ALA 410 HB3 -0.03 0.02 -0.03 -0.04 1.41 1.33 1syoA1 PRO 411 HA -0.54 0.28 0.60 -0.51 4.44 4.27 1syoA1 PRO 411 HB2 -0.32 -0.06 -0.10 -0.04 2.28 1.76 1syoA1 PRO 411 HB3 -0.48 0.01 -0.04 -0.04 2.02 1.47 1syoA1 PRO 411 HG2 -0.88 0.03 0.00 -0.04 2.03 1.15 1syoA1 PRO 411 HG3 -3.61 0.08 -0.02 -0.04 2.03 -1.56 1syoA1 PRO 411 HD2 -0.41 0.05 0.13 -0.04 3.68 3.41 1syoA1 PRO 411 HD3 -1.26 0.19 0.19 -0.04 3.65 2.74 1syoA1 VAL 412 H 0.01 0.37 0.32 -0.55 8.24 8.39 1syoA1 VAL 412 HA 0.05 0.16 0.99 -0.75 4.13 4.57 1syoA1 VAL 412 HB 0.00 -0.08 0.22 -0.04 2.12 2.22 1syoA1 VAL 412 HG13 0.01 0.02 -0.04 -0.04 0.97 0.92 1syoA1 VAL 412 HG23 -0.03 0.05 -0.10 -0.04 0.95 0.83 1syoA1 PHE 413 H 0.24 0.15 0.06 -0.55 8.34 8.24 1syoA1 PHE 413 HA -0.62 0.10 0.53 -0.75 4.62 3.88 1syoA1 PHE 413 HB2 -0.29 -0.01 0.02 -0.04 3.15 2.83 1syoA1 PHE 413 HB3 -0.07 0.12 0.10 -0.04 3.06 3.17 1syoA1 PHE 413 HD2 -0.79 0.07 -0.04 -0.04 7.28 6.47 1syoA1 PHE 413 HE2 -0.10 -0.00 -0.12 -0.04 7.38 7.11 1syoA1 PHE 413 HZ 0.04 -0.05 -0.13 -0.04 7.32 7.14 1syoA1 THR 414 H -0.58 0.60 0.45 -0.55 8.28 8.20 1syoA1 THR 414 HA -0.34 0.20 1.01 -0.75 4.39 4.51 1syoA1 THR 414 HB -0.18 -0.04 0.17 -0.04 4.32 4.23 1syoA1 THR 414 HG23 -0.08 0.08 -0.03 -0.04 1.22 1.15 1syoA1 GLY 415 H -2.22 0.07 -0.07 -0.55 8.43 5.67 1syoA1 GLY 415 HA2 -0.48 -0.05 0.33 -0.51 4.01 3.30 1syoA1 GLY 415 HA3 -0.33 0.28 0.95 -0.51 4.01 4.40 1syoA1 GLU 416 H 0.04 0.19 0.20 -0.55 8.60 8.49 1syoA1 GLU 416 HA -0.00 0.31 1.10 -0.75 4.29 4.95 1syoA1 GLU 416 HB2 -0.01 0.02 -0.04 -0.04 2.09 2.02 1syoA1 GLU 416 HB3 0.20 -0.04 0.07 -0.04 1.99 2.19 1syoA1 GLU 416 HG2 -0.03 -0.01 -0.35 -0.04 2.34 1.90 1syoA1 GLU 416 HG3 -0.29 -0.07 -0.21 -0.04 2.34 1.73 1syoA1 VAL 417 H -0.03 0.65 0.17 -0.55 8.24 8.48 1syoA1 VAL 417 HA 0.00 0.14 0.89 -0.75 4.13 4.40 1syoA1 VAL 417 HB 0.20 0.04 0.14 -0.04 2.12 2.46 1syoA1 VAL 417 HG13 0.01 0.01 -0.07 -0.04 0.97 0.88 1syoA1 VAL 417 HG23 -0.00 0.02 -0.25 -0.04 0.95 0.67 1syoA1 ASP 418 H -0.01 0.15 0.01 -0.55 8.40 8.00 1syoA1 ASP 418 HA 0.04 -0.02 0.32 -0.75 4.63 4.21 1syoA1 ASP 418 HB2 0.06 0.20 -0.04 -0.04 2.71 2.89 1syoA1 ASP 418 HB3 0.30 -0.01 0.12 -0.04 2.70 3.06 1syoA1 CYS 419 H -0.10 0.02 -0.10 -0.55 8.50 7.77 1syoA1 CYS 419 HA -0.20 -0.03 0.18 -0.75 4.58 3.77 1syoA1 CYS 419 HB2 0.29 0.19 -0.19 -0.04 2.97 3.21 1syoA1 CYS 419 HB3 0.35 0.05 0.11 -0.04 2.97 3.44 1syoA1 THR 420 H -0.24 0.07 -0.47 -0.55 8.28 7.10 1syoA1 THR 420 HA 0.10 0.34 0.91 -0.75 4.39 5.00 1syoA1 THR 420 HB -0.08 0.05 0.07 -0.04 4.32 4.32 1syoA1 THR 420 HG23 -0.47 -0.01 -0.23 -0.04 1.22 0.47 1syoA1 TYR 421 H 0.27 0.75 0.41 -0.55 8.29 9.17 1syoA1 TYR 421 HA -0.01 0.15 1.10 -0.75 4.56 5.04 1syoA1 TYR 421 HB2 0.20 0.01 0.07 -0.04 3.06 3.30 1syoA1 TYR 421 HB3 -0.12 0.00 -0.05 -0.04 2.98 2.77 1syoA1 TYR 421 HD2 0.16 0.16 -0.11 -0.04 7.15 7.32 1syoA1 TYR 421 HE2 0.06 0.04 -0.15 -0.04 6.85 6.77 1syoA1 PHE 422 H -0.02 0.77 0.39 -0.55 8.34 8.92 1syoA1 PHE 422 HA 0.05 0.26 1.01 -0.75 4.62 5.18 1syoA1 PHE 422 HB2 -0.26 0.04 0.05 -0.04 3.15 2.94 1syoA1 PHE 422 HB3 -0.12 0.03 0.00 -0.04 3.06 2.93 1syoA1 PHE 422 HD2 -0.07 0.06 -0.05 -0.04 7.28 7.18 1syoA1 PHE 422 HE2 -0.03 0.00 -0.08 -0.04 7.38 7.23 1syoA1 PHE 422 HZ -0.02 0.02 -0.08 -0.04 7.32 7.19 1syoA1 PHE 423 H 0.30 0.66 0.47 -0.55 8.34 9.21 1syoA1 PHE 423 HA -0.04 0.15 0.97 -0.75 4.62 4.95 1syoA1 PHE 423 HB2 0.03 -0.01 -0.07 -0.04 3.15 3.06 1syoA1 PHE 423 HB3 -0.03 -0.06 -0.08 -0.04 3.06 2.85 1syoA1 PHE 423 HD2 0.02 0.04 -0.31 -0.04 7.28 6.99 1syoA1 PHE 423 HE2 0.00 0.01 -0.17 -0.04 7.38 7.18 1syoA1 PHE 423 HZ -0.19 -0.03 -0.21 -0.04 7.32 6.86 1syoA1 THR 424 H 0.11 0.32 0.34 -0.55 8.28 8.50 1syoA1 THR 424 HA 0.07 0.30 1.02 -0.75 4.39 5.02 1syoA1 THR 424 HB 0.03 -0.02 0.18 -0.04 4.32 4.47 1syoA1 THR 424 HG23 0.06 -0.00 -0.04 -0.04 1.22 1.20 1syoA1 TRP 425 H 0.09 0.65 0.18 -0.55 7.97 8.34 1syoA1 TRP 425 HA -0.04 0.23 0.85 -0.75 4.62 4.90 1syoA1 TRP 425 HB2 -0.47 -0.09 -0.37 -0.04 3.23 2.26 1syoA1 TRP 425 HB3 -0.94 -0.02 -0.00 -0.04 3.23 2.22 1syoA1 TRP 425 HD1 0.11 0.13 -0.61 -0.04 7.22 6.81 1syoA1 TRP 425 HE1 0.08 0.20 -0.35 -0.04 10.20 10.09 1syoA1 TRP 425 HE3 -0.32 -0.06 -0.17 -0.04 7.59 6.99 1syoA1 TRP 425 HZ2 -0.89 0.11 -0.12 -0.04 7.44 6.50 1syoA1 TRP 425 HZ3 -0.18 -0.02 -0.11 -0.04 7.13 6.77 1syoA1 TRP 425 HH2 -0.90 0.06 -0.02 -0.04 7.19 6.29 1syoA1 ASP 426 H 0.22 0.18 0.08 -0.55 8.40 8.32 1syoA1 ASP 426 HA 0.22 0.16 0.66 -0.75 4.63 4.92 1syoA1 ASP 426 HB2 0.13 -0.03 0.18 -0.04 2.71 2.94 1syoA1 ASP 426 HB3 0.12 0.04 -0.06 -0.04 2.70 2.76 1syoA1 THR 427 H 0.19 0.54 0.38 -0.55 8.28 8.84 1syoA1 THR 427 HA 0.13 0.34 0.64 -0.75 4.39 4.74 1syoA1 THR 427 HB 0.28 0.42 -0.04 -0.04 4.32 4.94 1syoA1 THR 427 HG23 0.07 -0.03 -0.15 -0.04 1.22 1.07 1syoA1 LYS 428 H -0.16 0.32 0.05 -0.55 8.42 8.07 1syoA1 LYS 428 HA -0.04 -0.05 0.36 -0.75 4.32 3.84 1syoA1 LYS 428 HB2 -0.10 -0.06 0.12 -0.04 1.87 1.79 1syoA1 LYS 428 HB3 -0.10 0.22 0.21 -0.04 1.79 2.08 1syoA1 LYS 428 HG2 -0.48 0.01 -0.01 -0.04 1.46 0.94 1syoA1 LYS 428 HG3 -0.61 -0.01 -0.13 -0.04 1.46 0.68 1syoA1 LYS 428 HD2 -0.14 -0.06 0.05 -0.04 1.69 1.50 1syoA1 LYS 428 HD3 -0.14 0.08 0.14 -0.04 1.68 1.72 1syoA1 LYS 428 HE2 -0.36 0.05 0.20 -0.04 2.99 2.83 1syoA1 LYS 428 HE3 -0.38 -0.06 0.05 -0.04 2.99 2.56 1syoA1 TYR 429 H -0.25 0.15 -0.10 -0.55 8.29 7.54 1syoA1 TYR 429 HA -0.10 0.12 0.39 -0.75 4.56 4.22 1syoA1 TYR 429 HB2 -0.22 0.03 -0.03 -0.04 3.06 2.79 1syoA1 TYR 429 HB3 -0.22 0.04 0.03 -0.04 2.98 2.78 1syoA1 TYR 429 HD2 -0.09 0.03 -0.02 -0.04 7.15 7.03 1syoA1 TYR 429 HE2 -0.00 0.05 -0.11 -0.04 6.85 6.75 1syoA1 ALA 430 H -0.00 0.17 -0.90 -0.55 8.40 7.12 1syoA1 ALA 430 HA -0.12 0.16 0.51 -0.75 4.34 4.14 1syoA1 ALA 430 HB3 0.08 0.07 -0.24 -0.04 1.41 1.28 1syoA1 CYS 431 H -0.01 0.43 -0.50 -0.55 8.50 7.88 1syoA1 CYS 431 HA 0.01 0.03 0.80 -0.75 4.58 4.67 1syoA1 CYS 431 HB2 -0.00 0.22 0.20 -0.04 2.97 3.35 1syoA1 CYS 431 HB3 0.00 -0.05 0.01 -0.04 2.97 2.88 1syoA1 VAL 432 H -0.01 0.19 0.03 -0.55 8.24 7.89 1syoA1 VAL 432 HA -0.12 0.18 0.22 -0.75 4.13 3.65 1syoA1 VAL 432 HB -0.01 -0.00 0.05 -0.04 2.12 2.12 1syoA1 VAL 432 HG13 -0.09 -0.01 -0.01 -0.04 0.97 0.82 1syoA1 VAL 432 HG23 -0.39 0.02 -0.14 -0.04 0.95 0.40