============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. TYR 11 0.840 12.573 -8.482 33.659 -99.200 -91.000 TYR 17 0.840 -0.026 -4.513 40.962 -99.200 -91.000 TYR 30 0.840 -19.019 -3.249 31.018 -99.200 -91.000 PHE 43 1.000 -0.552 -8.052 27.673 -99.200 -91.000 PHE 46 1.000 0.387 -4.358 33.894 -99.200 -91.000 HIS 58 0.900 16.645 6.613 36.254 -99.200 -91.000 TYR 60 0.840 15.883 10.485 30.447 -99.200 -91.000 HIS 70 0.900 2.004 11.289 13.182 -99.200 -91.000 TYR 71 0.840 8.763 4.570 16.539 -99.200 -91.000 PHE 74 1.000 4.527 4.895 26.656 -99.200 -91.000 TYR 77 0.840 11.660 15.805 25.740 -99.200 -91.000 TYR 94 0.840 -1.064 -16.261 18.784 -99.200 -91.000 PHE 104 1.000 7.548 -9.713 20.356 -99.200 -91.000 TYR 109 0.840 9.487 -2.952 4.435 -99.200 -91.000 PHE 112 1.000 9.479 5.140 12.360 -99.200 -91.000 TYR 122 0.840 9.311 15.709 19.905 -99.200 -91.000 PHE 124 1.000 15.054 7.105 12.646 -99.200 -91.000 TYR 127 0.840 12.472 9.951 18.639 -99.200 -91.000 HIS 130 0.900 14.611 4.961 17.226 -99.200 -91.000 TRP 131 1.040 15.923 1.595 24.783 -99.200 -91.000 TRP6 131 1.020 15.807 2.701 26.894 -99.200 -91.000 TYR 135 0.840 3.882 -6.017 28.208 -99.200 -91.000 TYR 137 0.840 -1.693 -13.031 24.256 -99.200 -91.000 TYR 150 0.840 -17.598 -11.533 36.236 -99.200 -91.000 TYR 162 0.840 -3.909 -12.429 31.022 -99.200 -91.000 PHE 168 1.000 11.216 -8.576 24.100 -99.200 -91.000 TRP 173 1.040 20.850 -1.686 17.316 -99.200 -91.000 TRP6 173 1.020 22.473 -3.409 17.031 -99.200 -91.000 HIS 192 0.900 9.502 -18.010 14.782 -99.200 -91.000 HIS 194 0.900 13.539 -21.106 21.766 -99.200 -91.000 TYR 195 0.840 11.033 -13.412 28.158 -99.200 -91.000 PHE 198 1.000 12.286 -11.953 20.480 -99.200 -91.000 PHE 205 1.000 19.593 -6.488 10.527 -99.200 -91.000 PHE 211 1.000 16.824 -1.654 12.473 -99.200 -91.000 TYR 214 0.840 17.951 -6.914 5.482 -99.200 -91.000 TRP 215 1.040 14.707 -4.326 8.346 -99.200 -91.000 TRP6 215 1.020 13.039 -5.482 7.133 -99.200 -91.000 TYR 218 0.840 12.663 -6.755 3.064 -99.200 -91.000 TYR 229 0.840 18.854 -6.211 0.742 -99.200 -91.000 TYR 235 0.840 22.817 -5.316 3.944 -99.200 -91.000 TRP 238 1.040 22.645 -5.221 -3.083 -99.200 -91.000 TRP6 238 1.020 22.202 -3.357 -1.683 -99.200 -91.000 TYR 240 0.840 33.069 -9.442 -1.363 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1stxB1 SER 2 HA 0.13 0.07 0.15 -0.75 4.49 4.09 1stxB1 SER 2 HB2 0.04 -0.07 0.09 -0.04 3.95 3.97 1stxB1 SER 2 HB3 0.05 0.11 0.06 -0.04 3.93 4.11 1stxB1 LEU 3 H -0.11 0.19 0.07 -0.55 8.37 7.98 1stxB1 LEU 3 HA -0.94 0.14 0.37 -0.75 4.35 3.17 1stxB1 LEU 3 HB2 -0.14 0.12 0.10 -0.04 1.64 1.68 1stxB1 LEU 3 HB3 0.02 -0.11 0.14 -0.04 1.64 1.64 1stxB1 LEU 3 HG 0.14 -0.05 -0.25 -0.04 1.64 1.44 1stxB1 LEU 3 HD13 -0.13 0.02 -0.13 -0.04 0.93 0.65 1stxB1 LEU 3 HD23 -0.69 0.02 -0.08 -0.04 0.89 0.11 1stxB1 ARG 4 H 0.00 0.11 -0.10 -0.55 8.46 7.92 1stxB1 ARG 4 HA -0.42 0.06 0.26 -0.75 4.34 3.48 1stxB1 ARG 4 HB2 -0.24 0.01 0.04 -0.04 1.90 1.68 1stxB1 ARG 4 HB3 -0.17 0.02 0.02 -0.04 1.80 1.63 1stxB1 ARG 4 HG2 -0.54 0.00 -0.15 -0.04 1.67 0.94 1stxB1 ARG 4 HG3 -1.42 -0.02 -0.05 -0.04 1.67 0.14 1stxB1 ARG 4 HD2 -0.27 -0.01 -0.04 -0.04 3.22 2.86 1stxB1 ARG 4 HD3 -0.22 0.02 -0.09 -0.04 3.22 2.89 1stxB1 SER 5 H -0.11 0.13 -0.33 -0.55 8.46 7.60 1stxB1 SER 5 HA -0.14 0.06 0.48 -0.75 4.49 4.13 1stxB1 SER 5 HB2 -0.04 0.00 0.02 -0.04 3.95 3.89 1stxB1 SER 5 HB3 -0.06 -0.03 0.05 -0.04 3.93 3.85 1stxB1 ASP 6 H -0.11 0.63 -0.20 -0.55 8.40 8.17 1stxB1 ASP 6 HA -0.03 0.04 0.52 -0.75 4.63 4.41 1stxB1 ASP 6 HB2 -0.06 0.12 0.14 -0.04 2.71 2.88 1stxB1 ASP 6 HB3 0.06 -0.08 0.01 -0.04 2.70 2.65 1stxB1 LEU 7 H -0.16 0.57 -0.11 -0.55 8.37 8.12 1stxB1 LEU 7 HA -0.11 0.05 0.40 -0.75 4.35 3.93 1stxB1 LEU 7 HB2 -0.10 0.06 0.02 -0.04 1.64 1.59 1stxB1 LEU 7 HB3 -0.22 0.03 0.09 -0.04 1.64 1.50 1stxB1 LEU 7 HG -0.16 -0.02 -0.24 -0.04 1.64 1.18 1stxB1 LEU 7 HD13 -0.11 -0.01 -0.07 -0.04 0.93 0.70 1stxB1 LEU 7 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.74 1stxB1 ILE 8 H -0.27 0.51 -0.08 -0.55 8.25 7.86 1stxB1 ILE 8 HA -0.42 -0.02 0.28 -0.75 4.18 3.27 1stxB1 ILE 8 HB -0.26 0.11 0.15 -0.04 1.89 1.84 1stxB1 ILE 8 HG12 -0.32 -0.09 0.10 -0.04 1.49 1.13 1stxB1 ILE 8 HG13 -0.37 0.02 0.11 -0.04 1.21 0.92 1stxB1 ILE 8 HG23 -0.48 -0.01 -0.10 -0.04 0.93 0.31 1stxB1 ILE 8 HD13 -0.26 -0.00 -0.00 -0.04 0.88 0.57 1stxB1 ASN 9 H -0.18 0.36 -0.48 -0.55 8.53 7.69 1stxB1 ASN 9 HA -0.10 0.01 0.49 -0.75 4.76 4.41 1stxB1 ASN 9 HB2 -0.05 0.14 0.16 -0.04 2.88 3.10 1stxB1 ASN 9 HB3 0.01 -0.05 -0.01 -0.04 2.79 2.70 1stxB1 ASN 9 HD21 0.01 -0.08 0.01 -0.04 7.03 6.93 1stxB1 ASN 9 HD22 -0.01 0.06 -0.01 -0.04 7.74 7.74 1stxB1 ALA 10 H -0.09 0.66 -0.04 -0.55 8.40 8.38 1stxB1 ALA 10 HA -0.01 0.00 0.49 -0.75 4.34 4.08 1stxB1 ALA 10 HB3 -0.04 0.02 0.13 -0.04 1.41 1.48 1stxB1 LEU 11 H -0.15 0.61 -0.22 -0.55 8.37 8.06 1stxB1 LEU 11 HA 0.01 0.01 0.41 -0.75 4.35 4.03 1stxB1 LEU 11 HB2 -0.25 0.14 -0.02 -0.04 1.64 1.47 1stxB1 LEU 11 HB3 -0.10 -0.05 -0.09 -0.04 1.64 1.36 1stxB1 LEU 11 HG -0.13 0.11 -0.10 -0.04 1.64 1.47 1stxB1 LEU 11 HD13 -0.21 -0.02 -0.21 -0.04 0.93 0.45 1stxB1 LEU 11 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.73 1stxB1 TYR 12 H -0.15 0.41 -0.14 -0.55 8.29 7.86 1stxB1 TYR 12 HA 0.02 0.04 0.46 -0.75 4.56 4.32 1stxB1 TYR 12 HB2 0.01 0.06 0.18 -0.04 3.06 3.27 1stxB1 TYR 12 HB3 0.02 -0.05 0.01 -0.04 2.98 2.91 1stxB1 TYR 12 HD2 0.01 -0.04 0.02 -0.04 7.15 7.10 1stxB1 TYR 12 HE2 0.04 0.09 0.06 -0.04 6.85 7.00 1stxB1 ASP 13 H 0.11 0.60 -0.07 -0.55 8.40 8.50 1stxB1 ASP 13 HA 0.08 0.04 0.47 -0.75 4.63 4.47 1stxB1 ASP 13 HB2 0.05 0.10 0.14 -0.04 2.71 2.96 1stxB1 ASP 13 HB3 0.04 -0.05 -0.01 -0.04 2.70 2.64 1stxB1 GLU 14 H 0.10 0.57 -0.12 -0.55 8.60 8.60 1stxB1 GLU 14 HA 0.23 0.02 0.47 -0.75 4.29 4.26 1stxB1 GLU 14 HB2 0.03 0.14 0.15 -0.04 2.09 2.37 1stxB1 GLU 14 HB3 0.11 0.03 0.07 -0.04 1.99 2.16 1stxB1 GLU 14 HG2 -0.47 0.02 -0.03 -0.04 2.34 1.82 1stxB1 GLU 14 HG3 -0.09 -0.02 -0.07 -0.04 2.34 2.12 1stxB1 ASN 15 H 0.24 0.42 -0.25 -0.55 8.53 8.39 1stxB1 ASN 15 HA 0.37 0.08 0.43 -0.75 4.76 4.89 1stxB1 ASN 15 HB2 0.32 -0.06 0.06 -0.04 2.88 3.16 1stxB1 ASN 15 HB3 0.18 0.15 0.13 -0.04 2.79 3.21 1stxB1 ASN 15 HD21 -0.00 0.24 -0.23 -0.04 7.03 7.00 1stxB1 ASN 15 HD22 0.06 -0.04 -0.05 -0.04 7.74 7.67 1stxB1 GLN 16 H 0.12 0.21 -0.42 -0.55 8.47 7.84 1stxB1 GLN 16 HA 0.04 0.02 0.52 -0.75 4.36 4.18 1stxB1 GLN 16 HB2 0.06 0.06 0.24 -0.04 2.15 2.46 1stxB1 GLN 16 HB3 0.01 -0.06 -0.01 -0.04 2.02 1.92 1stxB1 LYS 17 H 0.01 0.39 -0.14 -0.55 8.42 8.12 1stxB1 LYS 17 HA -0.17 0.10 0.63 -0.75 4.32 4.13 1stxB1 LYS 17 HB2 -0.50 0.04 0.11 -0.04 1.87 1.48 1stxB1 LYS 17 HB3 -0.80 -0.09 0.04 -0.04 1.79 0.90 1stxB1 LYS 17 HG2 -0.15 -0.07 -0.01 -0.04 1.46 1.19 1stxB1 LYS 17 HG3 -0.08 0.06 0.03 -0.04 1.46 1.43 1stxB1 LYS 17 HD2 -0.06 -0.00 -0.06 -0.04 1.69 1.53 1stxB1 LYS 17 HD3 -0.10 -0.07 -0.02 -0.04 1.68 1.46 1stxB1 LYS 17 HE2 0.00 0.05 0.01 -0.04 2.99 3.01 1stxB1 LYS 17 HE3 0.01 -0.05 -0.05 -0.04 2.99 2.86 1stxB1 TYR 18 H 0.22 0.54 -0.05 -0.55 8.29 8.45 1stxB1 TYR 18 HA 0.12 0.14 0.99 -0.75 4.56 5.05 1stxB1 TYR 18 HB2 0.46 0.06 0.04 -0.04 3.06 3.58 1stxB1 TYR 18 HB3 0.25 -0.07 -0.06 -0.04 2.98 3.06 1stxB1 TYR 18 HD2 0.10 0.05 0.02 -0.04 7.15 7.28 1stxB1 TYR 18 HE2 0.03 -0.03 -0.03 -0.04 6.85 6.77 1stxB1 ASP 19 H 0.21 0.20 0.06 -0.55 8.40 8.33 1stxB1 ASP 19 HA 0.11 0.16 0.88 -0.75 4.63 5.02 1stxB1 ASP 19 HB2 0.10 -0.03 0.08 -0.04 2.71 2.82 1stxB1 ASP 19 HB3 0.15 0.06 -0.06 -0.04 2.70 2.80 1stxB1 VAL 20 H -0.05 0.14 0.02 -0.55 8.24 7.80 1stxB1 VAL 20 HA 0.07 0.06 0.46 -0.75 4.13 3.97 1stxB1 VAL 20 HB -0.11 -0.02 0.05 -0.04 2.12 1.99 1stxB1 VAL 20 HG13 -0.01 -0.02 -0.04 -0.04 0.97 0.86 1stxB1 VAL 20 HG23 -0.11 0.02 -0.03 -0.04 0.95 0.80 1stxB1 CYS 21 H 0.04 0.08 0.18 -0.55 8.50 8.26 1stxB1 CYS 21 HA 0.06 0.25 1.01 -0.75 4.58 5.14 1stxB1 CYS 21 HB2 -0.06 0.04 0.06 -0.04 2.97 2.98 1stxB1 CYS 21 HB3 0.01 0.08 -0.24 -0.04 2.97 2.78 1stxB1 GLY 22 H 0.02 0.12 0.12 -0.55 8.43 8.13 1stxB1 GLY 22 HA2 0.02 0.02 0.32 -0.51 4.01 3.86 1stxB1 GLY 22 HA3 0.02 0.15 0.39 -0.51 4.01 4.06 1stxB1 ILE 23 H 0.10 0.73 0.32 -0.55 8.25 8.85 1stxB1 ILE 23 HA 0.04 0.14 0.93 -0.75 4.18 4.53 1stxB1 ILE 23 HB 0.01 0.02 0.06 -0.04 1.89 1.93 1stxB1 ILE 23 HG12 0.09 0.14 0.08 -0.04 1.49 1.77 1stxB1 ILE 23 HG13 0.19 -0.11 0.12 -0.04 1.21 1.37 1stxB1 ILE 23 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.78 1stxB1 ILE 23 HD13 -0.11 -0.01 -0.04 -0.04 0.88 0.68 1stxB1 ILE 24 H 0.05 0.17 0.17 -0.55 8.25 8.09 1stxB1 ILE 24 HA 0.14 0.36 1.11 -0.75 4.18 5.04 1stxB1 ILE 24 HB 0.05 0.01 -0.19 -0.04 1.89 1.72 1stxB1 ILE 24 HG12 0.05 0.11 -0.13 -0.04 1.49 1.48 1stxB1 ILE 24 HG13 0.07 0.05 -0.19 -0.04 1.21 1.10 1stxB1 ILE 24 HG23 0.03 -0.01 -0.07 -0.04 0.93 0.85 1stxB1 ILE 24 HD13 0.03 -0.01 -0.12 -0.04 0.88 0.75 1stxB1 SER 25 H 0.12 0.37 0.23 -0.55 8.46 8.63 1stxB1 SER 25 HA 0.05 0.26 0.95 -0.75 4.49 4.99 1stxB1 SER 25 HB2 0.06 -0.00 0.14 -0.04 3.95 4.10 1stxB1 SER 25 HB3 0.17 0.13 0.02 -0.04 3.93 4.22 1stxB1 ALA 26 H 0.03 0.20 0.18 -0.55 8.40 8.26 1stxB1 ALA 26 HA 0.02 0.13 0.32 -0.75 4.34 4.06 1stxB1 ALA 26 HB3 0.01 0.03 0.12 -0.04 1.41 1.53 1stxB1 GLU 27 H 0.04 -0.04 -0.49 -0.55 8.60 7.57 1stxB1 GLU 27 HA 0.02 0.19 0.63 -0.75 4.29 4.38 1stxB1 GLU 27 HB2 0.04 -0.06 -0.03 -0.04 2.09 2.00 1stxB1 GLU 27 HB3 0.02 0.05 0.13 -0.04 1.99 2.15 1stxB1 GLU 27 HG2 0.03 0.03 0.00 -0.04 2.34 2.36 1stxB1 GLU 27 HG3 0.02 0.06 -0.03 -0.04 2.34 2.35 1stxB1 GLY 28 H 0.04 0.78 -0.12 -0.55 8.43 8.59 1stxB1 GLY 28 HA2 0.03 0.04 0.30 -0.51 4.01 3.88 1stxB1 GLY 28 HA3 0.02 0.13 0.61 -0.51 4.01 4.26 1stxB1 LYS 29 H 0.06 -0.03 -0.13 -0.55 8.42 7.77 1stxB1 LYS 29 HA -0.02 0.22 0.73 -0.75 4.32 4.49 1stxB1 LYS 29 HB2 0.03 0.00 0.01 -0.04 1.87 1.87 1stxB1 LYS 29 HB3 0.15 -0.10 0.08 -0.04 1.79 1.88 1stxB1 LYS 29 HG2 -0.49 0.04 -0.18 -0.04 1.46 0.79 1stxB1 LYS 29 HG3 -0.17 0.05 0.03 -0.04 1.46 1.33 1stxB1 LYS 29 HD2 -0.01 -0.00 -0.03 -0.04 1.69 1.61 1stxB1 LYS 29 HD3 0.14 -0.04 -0.04 -0.04 1.68 1.69 1stxB1 LYS 29 HE2 -0.02 0.01 -0.05 -0.04 2.99 2.88 1stxB1 LYS 29 HE3 -0.26 0.02 -0.03 -0.04 2.99 2.67 1stxB1 ILE 30 H -0.06 0.67 0.37 -0.55 8.25 8.69 1stxB1 ILE 30 HA 0.11 0.30 1.11 -0.75 4.18 4.93 1stxB1 ILE 30 HB 0.07 -0.07 -0.11 -0.04 1.89 1.74 1stxB1 ILE 30 HG12 0.05 -0.00 -0.32 -0.04 1.49 1.18 1stxB1 ILE 30 HG13 0.04 -0.01 -0.48 -0.04 1.21 0.72 1stxB1 ILE 30 HG23 0.03 0.01 -0.36 -0.04 0.93 0.57 1stxB1 ILE 30 HD13 0.03 -0.01 -0.36 -0.04 0.88 0.50 1stxB1 TYR 31 H 0.30 0.69 0.36 -0.55 8.29 9.08 1stxB1 TYR 31 HA 0.08 0.20 0.86 -0.75 4.56 4.94 1stxB1 TYR 31 HB2 0.02 -0.10 0.15 -0.04 3.06 3.09 1stxB1 TYR 31 HB3 0.02 0.09 0.06 -0.04 2.98 3.11 1stxB1 TYR 31 HD2 0.02 0.11 -0.05 -0.04 7.15 7.19 1stxB1 TYR 31 HE2 0.01 -0.03 -0.11 -0.04 6.85 6.68 1stxB1 PRO 32 HA 0.02 0.15 0.61 -0.51 4.44 4.71 1stxB1 PRO 32 HB2 0.06 0.09 0.15 -0.04 2.28 2.54 1stxB1 PRO 32 HB3 -0.00 0.08 0.23 -0.04 2.02 2.28 1stxB1 PRO 32 HG2 0.22 0.07 0.14 -0.04 2.03 2.41 1stxB1 PRO 32 HG3 0.17 -0.04 0.07 -0.04 2.03 2.19 1stxB1 PRO 32 HD2 0.12 0.12 0.23 -0.04 3.68 4.11 1stxB1 PRO 32 HD3 0.10 0.16 0.38 -0.04 3.65 4.25 1stxB1 LEU 33 H 0.01 0.25 0.15 -0.55 8.37 8.23 1stxB1 LEU 33 HA -0.00 0.04 0.60 -0.75 4.35 4.23 1stxB1 LEU 33 HB2 0.01 0.06 0.00 -0.04 1.64 1.67 1stxB1 LEU 33 HB3 -0.05 -0.02 0.02 -0.04 1.64 1.55 1stxB1 LEU 33 HG 0.01 0.05 -0.32 -0.04 1.64 1.33 1stxB1 LEU 33 HD13 0.01 -0.02 -0.26 -0.04 0.93 0.63 1stxB1 LEU 33 HD23 -0.04 -0.00 -0.19 -0.04 0.89 0.62 1stxB1 GLY 34 H -0.03 0.04 0.14 -0.55 8.43 8.04 1stxB1 GLY 34 HA2 -0.00 0.18 0.67 -0.51 4.01 4.34 1stxB1 GLY 34 HA3 -0.02 -0.05 0.33 -0.51 4.01 3.76 1stxB1 SER 35 H -0.01 0.08 0.17 -0.55 8.46 8.16 1stxB1 SER 35 HA -0.00 0.36 0.72 -0.75 4.49 4.81 1stxB1 SER 35 HB2 0.03 -0.03 0.15 -0.04 3.95 4.05 1stxB1 SER 35 HB3 0.01 0.02 0.06 -0.04 3.93 3.99 1stxB1 ASP 36 H -0.02 -0.00 -0.00 -0.55 8.40 7.83 1stxB1 ASP 36 HA -0.01 0.23 0.65 -0.75 4.63 4.75 1stxB1 ASP 36 HB2 -0.01 -0.07 0.17 -0.04 2.71 2.75 1stxB1 ASP 36 HB3 -0.02 0.11 0.13 -0.04 2.70 2.87 1stxB1 THR 37 H 0.05 0.20 0.16 -0.55 8.28 8.14 1stxB1 THR 37 HA 0.09 0.12 0.43 -0.75 4.39 4.28 1stxB1 THR 37 HB 0.13 0.02 0.04 -0.04 4.32 4.48 1stxB1 THR 37 HG23 0.23 0.04 -0.07 -0.04 1.22 1.37 1stxB1 ALA 38 H 0.01 0.03 -0.24 -0.55 8.40 7.65 1stxB1 ALA 38 HA 0.00 0.12 0.38 -0.75 4.34 4.08 1stxB1 ALA 38 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 1stxB1 VAL 39 H -0.05 0.03 -0.31 -0.55 8.24 7.36 1stxB1 VAL 39 HA -0.09 0.09 0.40 -0.75 4.13 3.78 1stxB1 VAL 39 HB -0.10 0.18 -0.01 -0.04 2.12 2.15 1stxB1 VAL 39 HG13 -0.13 -0.02 -0.16 -0.04 0.97 0.62 1stxB1 VAL 39 HG23 -0.05 -0.04 0.01 -0.04 0.95 0.83 1stxB1 LEU 40 H -0.21 0.49 -0.06 -0.55 8.37 8.04 1stxB1 LEU 40 HA -0.64 0.04 0.36 -0.75 4.35 3.36 1stxB1 LEU 40 HB2 -0.47 -0.03 -0.04 -0.04 1.64 1.06 1stxB1 LEU 40 HB3 -1.01 -0.01 -0.08 -0.04 1.64 0.51 1stxB1 LEU 40 HG -0.33 0.04 -0.09 -0.04 1.64 1.22 1stxB1 LEU 40 HD13 -0.80 0.02 -0.15 -0.04 0.93 -0.04 1stxB1 LEU 40 HD23 -0.51 -0.00 -0.12 -0.04 0.89 0.21 1stxB1 SER 41 H -0.12 0.55 -0.30 -0.55 8.46 8.05 1stxB1 SER 41 HA 0.03 -0.02 0.41 -0.75 4.49 4.15 1stxB1 SER 41 HB2 0.08 -0.07 0.11 -0.04 3.95 4.02 1stxB1 SER 41 HB3 -0.01 0.21 0.18 -0.04 3.93 4.28 1stxB1 THR 42 H -0.12 0.33 -0.23 -0.55 8.28 7.72 1stxB1 THR 42 HA -0.05 0.01 0.42 -0.75 4.39 4.02 1stxB1 THR 42 HB -0.11 0.18 0.19 -0.04 4.32 4.54 1stxB1 THR 42 HG23 -0.06 -0.01 -0.12 -0.04 1.22 0.99 1stxB1 ILE 43 H -0.31 0.45 -0.07 -0.55 8.25 7.77 1stxB1 ILE 43 HA -0.15 0.01 0.37 -0.75 4.18 3.66 1stxB1 ILE 43 HB -0.76 0.05 0.04 -0.04 1.89 1.18 1stxB1 ILE 43 HG12 -0.31 0.29 -0.02 -0.04 1.49 1.41 1stxB1 ILE 43 HG13 -0.26 -0.02 -0.10 -0.04 1.21 0.79 1stxB1 ILE 43 HG23 -0.20 -0.01 -0.08 -0.04 0.93 0.60 1stxB1 ILE 43 HD13 -0.12 -0.03 -0.08 -0.04 0.88 0.61 1stxB1 PHE 44 H -0.72 0.62 -0.16 -0.55 8.34 7.53 1stxB1 PHE 44 HA -0.37 0.04 0.49 -0.75 4.62 4.02 1stxB1 PHE 44 HB2 -0.45 0.06 0.06 -0.04 3.15 2.78 1stxB1 PHE 44 HB3 -1.74 -0.03 -0.02 -0.04 3.06 1.22 1stxB1 PHE 44 HD2 -0.38 -0.02 -0.10 -0.04 7.28 6.73 1stxB1 PHE 44 HE2 -0.42 -0.03 -0.14 -0.04 7.38 6.75 1stxB1 PHE 44 HZ -0.66 -0.02 -0.13 -0.04 7.32 6.48 1stxB1 GLU 45 H -0.02 0.53 -0.12 -0.55 8.60 8.45 1stxB1 GLU 45 HA 0.16 -0.01 0.36 -0.75 4.29 4.05 1stxB1 GLU 45 HB2 0.04 0.08 0.14 -0.04 2.09 2.31 1stxB1 GLU 45 HB3 0.12 -0.05 0.06 -0.04 1.99 2.08 1stxB1 GLU 45 HG2 0.12 -0.09 0.02 -0.04 2.34 2.34 1stxB1 GLU 45 HG3 0.04 0.29 0.05 -0.04 2.34 2.68 1stxB1 LEU 46 H 0.03 0.53 -0.12 -0.55 8.37 8.26 1stxB1 LEU 46 HA 0.08 0.01 0.40 -0.75 4.35 4.09 1stxB1 LEU 46 HB2 0.03 0.09 0.11 -0.04 1.64 1.82 1stxB1 LEU 46 HB3 0.04 -0.03 0.02 -0.04 1.64 1.62 1stxB1 LEU 46 HG 0.00 0.09 0.08 -0.04 1.64 1.76 1stxB1 LEU 46 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.79 1stxB1 LEU 46 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 1stxB1 PHE 47 H 0.19 0.53 -0.21 -0.55 8.34 8.30 1stxB1 PHE 47 HA 0.00 -0.02 0.35 -0.75 4.62 4.20 1stxB1 PHE 47 HB2 0.00 0.10 0.13 -0.04 3.15 3.34 1stxB1 PHE 47 HB3 0.01 0.17 0.15 -0.04 3.06 3.35 1stxB1 PHE 47 HD2 0.08 -0.01 -0.08 -0.04 7.28 7.22 1stxB1 PHE 47 HE2 0.13 -0.04 -0.18 -0.04 7.38 7.26 1stxB1 PHE 47 HZ 0.22 0.28 -0.22 -0.04 7.32 7.56 1stxB1 SER 48 H 0.18 0.41 -0.44 -0.55 8.46 8.06 1stxB1 SER 48 HA -0.01 -0.00 0.40 -0.75 4.49 4.12 1stxB1 SER 48 HB2 0.18 0.19 0.13 -0.04 3.95 4.41 1stxB1 SER 48 HB3 0.06 -0.14 -0.02 -0.04 3.93 3.79 1stxB1 ARG 49 H 0.11 0.40 -0.16 -0.55 8.46 8.26 1stxB1 ARG 49 HA 0.02 -0.03 0.34 -0.75 4.34 3.91 1stxB1 ARG 49 HB2 0.09 0.16 0.15 -0.04 1.90 2.27 1stxB1 ARG 49 HB3 0.18 -0.07 0.00 -0.04 1.80 1.87 1stxB1 ARG 49 HG2 0.50 -0.05 0.02 -0.04 1.67 2.11 1stxB1 ARG 49 HG3 0.29 0.25 0.09 -0.04 1.67 2.26 1stxB1 ARG 49 HD2 0.08 -0.05 -0.04 -0.04 3.22 3.16 1stxB1 ARG 49 HD3 0.08 0.04 0.07 -0.04 3.22 3.37 1stxB1 PRO 50 HA -0.03 0.02 0.41 -0.51 4.44 4.33 1stxB1 PRO 50 HB2 -0.13 0.06 0.02 -0.04 2.28 2.19 1stxB1 PRO 50 HB3 -0.07 -0.01 0.05 -0.04 2.02 1.96 1stxB1 PRO 50 HG2 -0.08 0.06 0.05 -0.04 2.03 2.01 1stxB1 PRO 50 HG3 -0.03 -0.02 0.04 -0.04 2.03 1.98 1stxB1 PRO 50 HD2 -0.11 0.37 -0.14 -0.04 3.68 3.76 1stxB1 PRO 50 HD3 -0.00 0.25 0.11 -0.04 3.65 3.96 1stxB1 ILE 51 H -0.13 0.31 -0.27 -0.55 8.25 7.61 1stxB1 ILE 51 HA -0.08 0.01 0.36 -0.75 4.18 3.72 1stxB1 ILE 51 HB -0.11 0.11 0.08 -0.04 1.89 1.93 1stxB1 ILE 51 HG12 -0.13 -0.01 -0.02 -0.04 1.49 1.28 1stxB1 ILE 51 HG13 -0.21 -0.03 0.04 -0.04 1.21 0.97 1stxB1 ILE 51 HG23 -0.07 -0.02 -0.25 -0.04 0.93 0.54 1stxB1 ILE 51 HD13 -0.27 -0.00 -0.04 -0.04 0.88 0.53 1stxB1 ILE 52 H -0.18 0.63 -0.06 -0.55 8.25 8.10 1stxB1 ILE 52 HA -0.14 -0.03 0.35 -0.75 4.18 3.60 1stxB1 ILE 52 HB -0.55 0.14 0.07 -0.04 1.89 1.51 1stxB1 ILE 52 HG12 -0.24 -0.09 -0.06 -0.04 1.49 1.06 1stxB1 ILE 52 HG13 -0.27 0.22 0.03 -0.04 1.21 1.15 1stxB1 ILE 52 HG23 -0.40 -0.02 -0.17 -0.04 0.93 0.29 1stxB1 ILE 52 HD13 -0.76 -0.02 -0.15 -0.04 0.88 -0.09 1stxB1 ASN 53 H -0.09 0.56 -0.17 -0.55 8.53 8.29 1stxB1 ASN 53 HA -0.00 -0.00 0.31 -0.75 4.76 4.31 1stxB1 ASN 53 HB2 0.03 0.03 0.07 -0.04 2.88 2.97 1stxB1 ASN 53 HB3 -0.01 0.08 0.09 -0.04 2.79 2.92 1stxB1 ASN 53 HD21 0.01 -0.03 -0.07 -0.04 7.03 6.90 1stxB1 ASN 53 HD22 0.00 0.03 -0.17 -0.04 7.74 7.57 1stxB1 LYS 54 H -0.03 0.58 -0.10 -0.55 8.42 8.32 1stxB1 LYS 54 HA 0.00 -0.01 0.44 -0.75 4.32 4.00 1stxB1 LYS 54 HB2 -0.02 0.03 0.13 -0.04 1.87 1.97 1stxB1 LYS 54 HB3 -0.02 0.12 0.19 -0.04 1.79 2.04 1stxB1 LYS 54 HG2 0.01 -0.01 -0.22 -0.04 1.46 1.20 1stxB1 LYS 54 HG3 0.00 -0.04 0.02 -0.04 1.46 1.39 1stxB1 LYS 54 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.63 1stxB1 LYS 54 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 1stxB1 LYS 54 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.93 1stxB1 LYS 54 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 1stxB1 ILE 55 H -0.01 0.56 -0.08 -0.55 8.25 8.17 1stxB1 ILE 55 HA 0.10 0.01 0.39 -0.75 4.18 3.92 1stxB1 ILE 55 HB -0.02 0.05 0.09 -0.04 1.89 1.97 1stxB1 ILE 55 HG12 -0.03 0.36 0.10 -0.04 1.49 1.88 1stxB1 ILE 55 HG13 -0.04 -0.05 -0.10 -0.04 1.21 0.98 1stxB1 ILE 55 HG23 0.01 -0.03 -0.11 -0.04 0.93 0.75 1stxB1 ILE 55 HD13 0.02 -0.03 -0.06 -0.04 0.88 0.76 1stxB1 ALA 56 H 0.01 0.64 -0.10 -0.55 8.40 8.40 1stxB1 ALA 56 HA 0.12 -0.07 0.27 -0.75 4.34 3.91 1stxB1 ALA 56 HB3 0.03 0.01 -0.03 -0.04 1.41 1.38 1stxB1 GLU 57 H 0.05 0.53 -0.22 -0.55 8.60 8.42 1stxB1 GLU 57 HA 0.04 0.10 0.57 -0.75 4.29 4.24 1stxB1 GLU 57 HB2 0.02 0.10 0.18 -0.04 2.09 2.35 1stxB1 GLU 57 HB3 0.01 -0.08 0.02 -0.04 1.99 1.90 1stxB1 GLU 57 HG2 0.01 -0.02 0.05 -0.04 2.34 2.34 1stxB1 GLU 57 HG3 0.02 0.25 0.10 -0.04 2.34 2.67 1stxB1 LYS 58 H 0.06 0.55 -0.02 -0.55 8.42 8.46 1stxB1 LYS 58 HA -0.02 -0.03 0.39 -0.75 4.32 3.90 1stxB1 LYS 58 HB2 0.03 -0.00 0.14 -0.04 1.87 2.00 1stxB1 LYS 58 HB3 0.15 0.24 0.25 -0.04 1.79 2.39 1stxB1 LYS 58 HG2 -0.35 -0.02 -0.19 -0.04 1.46 0.86 1stxB1 LYS 58 HG3 -0.12 -0.05 0.01 -0.04 1.46 1.27 1stxB1 LYS 58 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1stxB1 LYS 58 HD3 0.08 -0.01 -0.02 -0.04 1.68 1.69 1stxB1 LYS 58 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.86 1stxB1 LYS 58 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.91 1stxB1 HIS 59 H 0.27 0.42 -0.34 -0.55 8.41 8.22 1stxB1 HIS 59 HA 0.06 0.13 0.64 -0.75 4.63 4.70 1stxB1 HIS 59 HB2 0.26 0.05 0.04 -0.04 3.26 3.57 1stxB1 HIS 59 HB3 0.31 -0.08 0.15 -0.04 3.20 3.54 1stxB1 HIS 59 HD2 0.06 0.32 0.01 -0.04 6.97 7.32 1stxB1 HIS 59 HE1 0.04 0.07 -0.26 -0.04 7.75 7.56 1stxB1 GLY 60 H 0.03 0.66 -0.64 -0.55 8.43 7.94 1stxB1 GLY 60 HA2 -0.05 0.04 0.31 -0.51 4.01 3.80 1stxB1 GLY 60 HA3 -0.12 -0.06 0.41 -0.51 4.01 3.73 1stxB1 TYR 61 H 0.15 0.92 0.14 -0.55 8.29 8.95 1stxB1 TYR 61 HA -0.12 0.17 0.82 -0.75 4.56 4.68 1stxB1 TYR 61 HB2 -0.02 0.05 0.04 -0.04 3.06 3.10 1stxB1 TYR 61 HB3 -0.07 -0.08 -0.09 -0.04 2.98 2.70 1stxB1 TYR 61 HD2 0.01 -0.06 -0.19 -0.04 7.15 6.87 1stxB1 TYR 61 HE2 0.02 -0.01 -0.03 -0.04 6.85 6.79 1stxB1 ILE 62 H -0.32 0.91 0.41 -0.55 8.25 8.69 1stxB1 ILE 62 HA -0.13 0.04 0.54 -0.75 4.18 3.88 1stxB1 ILE 62 HB -1.28 0.04 0.09 -0.04 1.89 0.70 1stxB1 ILE 62 HG12 -0.28 0.02 0.04 -0.04 1.49 1.23 1stxB1 ILE 62 HG13 -0.32 -0.04 -0.01 -0.04 1.21 0.80 1stxB1 ILE 62 HG23 -0.12 -0.01 -0.17 -0.04 0.93 0.59 1stxB1 ILE 62 HD13 -0.09 -0.00 0.01 -0.04 0.88 0.76 1stxB1 VAL 63 H -0.00 0.16 0.19 -0.55 8.24 8.04 1stxB1 VAL 63 HA 0.10 0.33 1.08 -0.75 4.13 4.89 1stxB1 VAL 63 HB 0.16 -0.03 -0.05 -0.04 2.12 2.17 1stxB1 VAL 63 HG13 0.04 0.02 -0.19 -0.04 0.97 0.80 1stxB1 VAL 63 HG23 0.08 -0.02 -0.04 -0.04 0.95 0.93 1stxB1 GLU 64 H 0.18 0.46 0.23 -0.55 8.60 8.92 1stxB1 GLU 64 HA 0.09 0.09 0.90 -0.75 4.29 4.63 1stxB1 GLU 64 HB2 0.23 0.01 -0.26 -0.04 2.09 2.03 1stxB1 GLU 64 HB3 0.30 0.02 0.01 -0.04 1.99 2.28 1stxB1 GLU 64 HG2 0.09 0.00 -0.29 -0.04 2.34 2.10 1stxB1 GLU 64 HG3 0.08 0.04 -0.02 -0.04 2.34 2.40 1stxB1 GLU 65 H 0.02 0.11 0.13 -0.55 8.60 8.31 1stxB1 GLU 65 HA -0.17 0.29 0.82 -0.75 4.29 4.48 1stxB1 GLU 65 HB2 -0.06 -0.07 0.09 -0.04 2.09 2.01 1stxB1 GLU 65 HB3 -0.17 0.08 0.12 -0.04 1.99 1.98 1stxB1 GLU 65 HG2 -0.55 0.26 0.15 -0.04 2.34 2.16 1stxB1 GLU 65 HG3 -0.02 -0.13 -0.03 -0.04 2.34 2.12 1stxB1 PRO 66 HA -0.08 -0.03 0.33 -0.51 4.44 4.16 1stxB1 PRO 66 HB2 -0.06 0.07 -0.01 -0.04 2.28 2.25 1stxB1 PRO 66 HB3 -0.03 -0.03 0.04 -0.04 2.02 1.96 1stxB1 PRO 66 HG2 -0.08 -0.04 0.04 -0.04 2.03 1.92 1stxB1 PRO 66 HG3 -0.09 0.16 -0.03 -0.04 2.03 2.03 1stxB1 PRO 66 HD2 -0.16 -0.01 0.19 -0.04 3.68 3.65 1stxB1 PRO 66 HD3 -0.22 0.31 0.25 -0.04 3.65 3.95 1stxB1 LYS 67 H -0.11 0.08 0.19 -0.55 8.42 8.02 1stxB1 LYS 67 HA -0.06 0.14 0.66 -0.75 4.32 4.31 1stxB1 LYS 67 HB2 -0.10 -0.01 0.13 -0.04 1.87 1.85 1stxB1 LYS 67 HB3 -0.08 -0.03 -0.01 -0.04 1.79 1.62 1stxB1 GLN 68 H -0.17 0.03 -0.00 -0.55 8.47 7.79 1stxB1 GLN 68 HA -0.11 0.23 1.01 -0.75 4.36 4.73 1stxB1 GLN 68 HB2 -0.55 0.10 -0.19 -0.04 2.15 1.46 1stxB1 GLN 68 HB3 -0.21 -0.03 0.05 -0.04 2.02 1.79 1stxB1 GLN 68 HG2 -0.21 0.02 -0.11 -0.04 2.40 2.06 1stxB1 GLN 68 HG3 -0.32 -0.09 -0.01 -0.04 2.39 1.93 1stxB1 GLN 68 HE21 -0.22 0.03 -0.04 -0.04 6.97 6.70 1stxB1 GLN 68 HE22 -0.34 0.00 -0.03 -0.04 7.69 7.28 1stxB1 GLN 69 H -0.04 0.09 0.09 -0.55 8.47 8.07 1stxB1 GLN 69 HA 0.01 0.07 0.36 -0.75 4.36 4.04 1stxB1 GLN 69 HB2 0.02 0.00 0.06 -0.04 2.15 2.19 1stxB1 GLN 69 HB3 0.02 -0.01 -0.01 -0.04 2.02 1.98 1stxB1 GLN 69 HG2 -0.02 0.02 0.02 -0.04 2.40 2.37 1stxB1 GLN 69 HG3 -0.01 0.01 0.02 -0.04 2.39 2.37 1stxB1 GLN 69 HE21 -0.01 -0.00 -0.01 -0.04 6.97 6.91 1stxB1 GLN 69 HE22 -0.01 -0.00 -0.00 -0.04 7.69 7.64 1stxB1 ASN 70 H 0.04 0.11 0.12 -0.55 8.53 8.25 1stxB1 ASN 70 HA 0.07 0.02 0.29 -0.75 4.76 4.39 1stxB1 ASN 70 HB2 0.05 -0.01 0.14 -0.04 2.88 3.01 1stxB1 ASN 70 HB3 0.04 -0.03 0.07 -0.04 2.79 2.83 1stxB1 ASN 70 HD21 0.08 -0.05 -0.06 -0.04 7.03 6.96 1stxB1 ASN 70 HD22 0.09 0.06 0.21 -0.04 7.74 8.06 1stxB1 HIS 71 H 0.15 0.28 -0.25 -0.55 8.41 8.04 1stxB1 HIS 71 HA 0.07 0.12 0.60 -0.75 4.63 4.67 1stxB1 HIS 71 HB2 -0.02 0.12 -0.19 -0.04 3.26 3.13 1stxB1 HIS 71 HB3 -0.01 0.02 -0.33 -0.04 3.20 2.83 1stxB1 HIS 71 HD2 -0.00 0.22 -0.43 -0.04 6.97 6.71 1stxB1 HIS 71 HE1 0.01 -0.04 -0.04 -0.04 7.75 7.64 1stxB1 TYR 72 H 0.15 0.75 0.29 -0.55 8.29 8.94 1stxB1 TYR 72 HA -0.04 -0.00 0.58 -0.75 4.56 4.35 1stxB1 TYR 72 HB2 0.06 -0.06 0.11 -0.04 3.06 3.13 1stxB1 TYR 72 HB3 -0.24 0.17 0.23 -0.04 2.98 3.10 1stxB1 TYR 72 HD2 -0.45 -0.01 -0.10 -0.04 7.15 6.55 1stxB1 TYR 72 HE2 -0.20 0.02 -0.06 -0.04 6.85 6.57 1stxB1 PRO 73 HA -0.78 -0.01 0.39 -0.51 4.44 3.53 1stxB1 PRO 73 HB2 -0.47 0.07 -0.04 -0.04 2.28 1.81 1stxB1 PRO 73 HB3 -1.76 -0.00 0.00 -0.04 2.02 0.22 1stxB1 PRO 73 HG2 -0.19 0.05 -0.31 -0.04 2.03 1.55 1stxB1 PRO 73 HG3 -0.36 0.02 0.03 -0.04 2.03 1.68 1stxB1 PRO 73 HD2 -0.13 0.08 0.35 -0.04 3.68 3.93 1stxB1 PRO 73 HD3 -0.49 0.10 0.06 -0.04 3.65 3.28 1stxB1 ASP 74 H -0.16 0.08 0.27 -0.55 8.40 8.04 1stxB1 ASP 74 HA -0.27 0.08 0.45 -0.75 4.63 4.13 1stxB1 ASP 74 HB2 0.08 0.05 0.32 -0.04 2.71 3.12 1stxB1 ASP 74 HB3 -0.46 0.02 0.14 -0.04 2.70 2.36 1stxB1 PHE 75 H -0.03 0.22 -0.11 -0.55 8.34 7.87 1stxB1 PHE 75 HA 0.01 0.24 0.80 -0.75 4.62 4.91 1stxB1 PHE 75 HB2 -0.00 -0.10 0.05 -0.04 3.15 3.06 1stxB1 PHE 75 HB3 0.01 0.00 -0.13 -0.04 3.06 2.90 1stxB1 PHE 75 HD2 0.01 0.00 -0.14 -0.04 7.28 7.12 1stxB1 PHE 75 HE2 0.03 -0.04 -0.05 -0.04 7.38 7.27 1stxB1 PHE 75 HZ 0.02 0.02 -0.06 -0.04 7.32 7.27 1stxB1 THR 76 H 0.16 0.58 0.26 -0.55 8.28 8.74 1stxB1 THR 76 HA 0.20 0.17 0.92 -0.75 4.39 4.93 1stxB1 THR 76 HB 0.27 0.06 0.18 -0.04 4.32 4.78 1stxB1 THR 76 HG23 0.26 -0.01 -0.17 -0.04 1.22 1.26 1stxB1 LEU 77 H 0.05 0.60 0.35 -0.55 8.37 8.82 1stxB1 LEU 77 HA 0.11 0.50 1.10 -0.75 4.35 5.31 1stxB1 LEU 77 HB2 -0.25 -0.10 0.02 -0.04 1.64 1.28 1stxB1 LEU 77 HB3 -0.11 0.02 0.02 -0.04 1.64 1.53 1stxB1 LEU 77 HG -0.10 -0.02 -0.15 -0.04 1.64 1.34 1stxB1 LEU 77 HD13 -0.19 -0.01 -0.11 -0.04 0.93 0.57 1stxB1 LEU 77 HD23 0.05 -0.00 -0.32 -0.04 0.89 0.57 1stxB1 TYR 78 H 0.08 0.41 0.26 -0.55 8.29 8.50 1stxB1 TYR 78 HA 0.28 0.06 0.40 -0.75 4.56 4.56 1stxB1 TYR 78 HB2 -0.08 0.05 -0.00 -0.04 3.06 2.99 1stxB1 TYR 78 HB3 -0.10 0.15 -0.05 -0.04 2.98 2.94 1stxB1 TYR 78 HD2 -0.06 0.13 -0.60 -0.04 7.15 6.58 1stxB1 TYR 78 HE2 -0.00 -0.01 -0.21 -0.04 6.85 6.59 1stxB1 LYS 79 H 0.10 0.23 0.13 -0.55 8.42 8.33 1stxB1 LYS 79 HA -0.23 0.30 0.88 -0.75 4.32 4.51 1stxB1 LYS 79 HB2 -0.11 -0.05 0.08 -0.04 1.87 1.75 1stxB1 LYS 79 HB3 -0.16 -0.05 0.11 -0.04 1.79 1.64 1stxB1 LYS 79 HG2 -0.58 0.39 0.04 -0.04 1.46 1.27 1stxB1 LYS 79 HG3 -0.85 -0.11 -0.10 -0.04 1.46 0.36 1stxB1 LYS 79 HD2 -0.23 -0.05 -0.00 -0.04 1.69 1.37 1stxB1 LYS 79 HD3 -0.21 -0.04 0.01 -0.04 1.68 1.40 1stxB1 LYS 79 HE2 -0.47 0.19 0.03 -0.04 2.99 2.71 1stxB1 LYS 79 HE3 -0.81 -0.04 -0.02 -0.04 2.99 2.07 1stxB1 PRO 80 HA 0.16 0.13 0.52 -0.51 4.44 4.74 1stxB1 PRO 80 HB2 -0.01 0.02 0.06 -0.04 2.28 2.31 1stxB1 PRO 80 HB3 0.04 0.04 0.10 -0.04 2.02 2.16 1stxB1 PRO 80 HG2 -0.06 0.05 0.08 -0.04 2.03 2.06 1stxB1 PRO 80 HG3 -0.07 0.06 0.02 -0.04 2.03 2.00 1stxB1 PRO 80 HD2 -0.09 0.10 0.25 -0.04 3.68 3.89 1stxB1 PRO 80 HD3 -0.18 0.24 0.28 -0.04 3.65 3.94 1stxB1 SER 81 H -0.04 0.13 -0.19 -0.55 8.46 7.81 1stxB1 SER 81 HA -0.02 0.14 0.49 -0.75 4.49 4.35 1stxB1 SER 81 HB2 -0.03 0.01 0.13 -0.04 3.95 4.02 1stxB1 SER 81 HB3 -0.04 -0.02 0.09 -0.04 3.93 3.92 1stxB1 GLU 82 H 0.01 0.35 -0.82 -0.55 8.60 7.59 1stxB1 GLU 82 HA -0.03 0.14 0.61 -0.75 4.29 4.26 1stxB1 GLU 82 HB2 0.00 -0.02 0.20 -0.04 2.09 2.23 1stxB1 GLU 82 HB3 -0.02 0.01 0.15 -0.04 1.99 2.09 1stxB1 GLU 82 HG2 -0.04 -0.24 -1.01 -0.04 2.34 1.01 1stxB1 GLU 82 HG3 -0.06 -0.03 -0.07 -0.04 2.34 2.13 1stxB1 PRO 83 HA -0.20 0.08 0.34 -0.51 4.44 4.15 1stxB1 PRO 83 HB2 -0.10 -0.01 -0.03 -0.04 2.28 2.10 1stxB1 PRO 83 HB3 -0.16 0.01 0.09 -0.04 2.02 1.92 1stxB1 PRO 83 HG2 -0.04 -0.01 0.07 -0.04 2.03 2.01 1stxB1 PRO 83 HG3 -0.04 0.12 0.16 -0.04 2.03 2.23 1stxB1 PRO 83 HD2 -0.04 0.07 -0.06 -0.04 3.68 3.61 1stxB1 PRO 83 HD3 -0.02 0.13 -0.22 -0.04 3.65 3.51 1stxB1 ASN 84 H -0.09 0.07 -0.48 -0.55 8.53 7.49 1stxB1 ASN 84 HA -0.20 0.25 1.05 -0.75 4.76 5.11 1stxB1 ASN 84 HB2 -0.07 -0.05 0.02 -0.04 2.88 2.74 1stxB1 ASN 84 HB3 -0.08 0.06 0.21 -0.04 2.79 2.93 1stxB1 ASN 84 HD21 -0.05 -0.04 -0.05 -0.04 7.03 6.85 1stxB1 ASN 84 HD22 -0.05 0.02 -0.00 -0.04 7.74 7.67 1stxB1 LYS 85 H -0.12 0.50 -0.07 -0.55 8.42 8.18 1stxB1 LYS 85 HA -0.09 0.12 0.76 -0.75 4.32 4.36 1stxB1 LYS 85 HB2 -0.04 -0.08 -0.03 -0.04 1.87 1.69 1stxB1 LYS 85 HB3 -0.01 0.02 0.25 -0.04 1.79 2.00 1stxB1 LYS 85 HG2 -0.01 -0.04 0.11 -0.04 1.46 1.48 1stxB1 LYS 85 HG3 -0.02 0.03 0.07 -0.04 1.46 1.49 1stxB1 LYS 85 HD2 -0.00 -0.00 0.03 -0.04 1.69 1.67 1stxB1 LYS 85 HD3 0.02 -0.01 0.06 -0.04 1.68 1.71 1stxB1 LYS 85 HE2 0.02 0.00 0.02 -0.04 2.99 2.99 1stxB1 LYS 85 HE3 0.03 -0.01 0.02 -0.04 2.99 2.98 1stxB1 LYS 86 H -0.27 0.64 0.02 -0.55 8.42 8.26 1stxB1 LYS 86 HA -0.08 0.18 0.73 -0.75 4.32 4.39 1stxB1 LYS 86 HB2 -0.79 0.06 -0.05 -0.04 1.87 1.04 1stxB1 LYS 86 HB3 -0.44 -0.03 0.02 -0.04 1.79 1.30 1stxB1 LYS 86 HG2 -0.45 -0.03 -0.07 -0.04 1.46 0.87 1stxB1 LYS 86 HG3 -0.49 0.10 -0.07 -0.04 1.46 0.96 1stxB1 LYS 86 HD2 -0.93 -0.01 -0.10 -0.04 1.69 0.60 1stxB1 LYS 86 HD3 -0.77 -0.06 -0.11 -0.04 1.68 0.70 1stxB1 LYS 86 HE2 -2.70 -0.06 -0.07 -0.04 2.99 0.12 1stxB1 LYS 86 HE3 -1.61 -0.04 -0.08 -0.04 2.99 1.21 1stxB1 ILE 87 H -0.09 0.66 0.38 -0.55 8.25 8.65 1stxB1 ILE 87 HA -0.32 0.09 1.05 -0.75 4.18 4.24 1stxB1 ILE 87 HB -0.42 -0.04 0.10 -0.04 1.89 1.49 1stxB1 ILE 87 HG12 -0.44 -0.01 -0.12 -0.04 1.49 0.87 1stxB1 ILE 87 HG13 -0.25 0.13 -0.17 -0.04 1.21 0.88 1stxB1 ILE 87 HG23 -1.30 -0.03 -0.27 -0.04 0.93 -0.71 1stxB1 ILE 87 HD13 -0.64 -0.02 -0.08 -0.04 0.88 0.10 1stxB1 ALA 88 H -0.28 0.66 0.32 -0.55 8.40 8.55 1stxB1 ALA 88 HA -0.02 0.27 1.02 -0.75 4.34 4.86 1stxB1 ALA 88 HB3 -0.28 -0.02 0.16 -0.04 1.41 1.23 1stxB1 ILE 89 H 0.01 0.88 0.39 -0.55 8.25 8.98 1stxB1 ILE 89 HA 0.16 0.24 1.11 -0.75 4.18 4.94 1stxB1 ILE 89 HB 0.18 0.01 0.05 -0.04 1.89 2.08 1stxB1 ILE 89 HG12 0.20 -0.02 -0.27 -0.04 1.49 1.36 1stxB1 ILE 89 HG13 -0.04 0.05 -0.40 -0.04 1.21 0.77 1stxB1 ILE 89 HG23 0.17 -0.02 -0.21 -0.04 0.93 0.83 1stxB1 ILE 89 HD13 0.14 -0.00 -0.16 -0.04 0.88 0.81 1stxB1 ASP 90 H 0.17 0.76 0.34 -0.55 8.40 9.12 1stxB1 ASP 90 HA 0.12 0.01 1.09 -0.75 4.63 5.09 1stxB1 ASP 90 HB2 0.18 -0.03 -0.06 -0.04 2.71 2.76 1stxB1 ASP 90 HB3 0.22 0.04 0.08 -0.04 2.70 3.00 1stxB1 ILE 91 H 0.17 0.11 0.21 -0.55 8.25 8.19 1stxB1 ILE 91 HA 0.13 0.27 0.85 -0.75 4.18 4.67 1stxB1 ILE 91 HB 0.18 -0.04 0.10 -0.04 1.89 2.09 1stxB1 ILE 91 HG12 0.35 -0.06 0.07 -0.04 1.49 1.81 1stxB1 ILE 91 HG13 0.30 0.04 0.03 -0.04 1.21 1.54 1stxB1 ILE 91 HG23 0.29 0.01 -0.11 -0.04 0.93 1.08 1stxB1 ILE 91 HD13 0.20 -0.00 -0.15 -0.04 0.88 0.88 1stxB1 LYS 92 H 0.10 0.65 0.43 -0.55 8.42 9.05 1stxB1 LYS 92 HA 0.19 0.11 0.88 -0.75 4.32 4.75 1stxB1 LYS 92 HB2 -0.06 -0.04 -0.01 -0.04 1.87 1.72 1stxB1 LYS 92 HB3 0.34 -0.01 -0.03 -0.04 1.79 2.05 1stxB1 LYS 92 HG2 0.10 -0.02 -0.46 -0.04 1.46 1.04 1stxB1 LYS 92 HG3 0.11 -0.03 -0.14 -0.04 1.46 1.36 1stxB1 LYS 92 HD2 0.18 0.11 0.15 -0.04 1.69 2.09 1stxB1 LYS 92 HD3 0.15 0.14 0.12 -0.04 1.68 2.05 1stxB1 LYS 92 HE2 0.16 -0.05 -0.15 -0.04 2.99 2.92 1stxB1 LYS 92 HE3 0.13 -0.06 0.08 -0.04 2.99 3.10 1stxB1 THR 93 H 0.28 0.22 0.27 -0.55 8.28 8.50 1stxB1 THR 93 HA 0.45 0.30 1.18 -0.75 4.39 5.55 1stxB1 THR 93 HB 0.25 -0.07 0.08 -0.04 4.32 4.54 1stxB1 THR 93 HG23 0.47 -0.01 -0.16 -0.04 1.22 1.49 1stxB1 THR 94 H 0.20 0.71 0.46 -0.55 8.28 9.11 1stxB1 THR 94 HA 0.03 0.03 0.52 -0.75 4.39 4.22 1stxB1 THR 94 HB -0.55 0.05 0.01 -0.04 4.32 3.78 1stxB1 THR 94 HG23 -0.92 -0.01 -0.17 -0.04 1.22 0.07 1stxB1 TYR 95 H -0.28 0.17 0.25 -0.55 8.29 7.88 1stxB1 TYR 95 HA -0.57 0.24 1.18 -0.75 4.56 4.66 1stxB1 TYR 95 HB2 -0.83 0.12 0.20 -0.04 3.06 2.51 1stxB1 TYR 95 HB3 -0.75 -0.09 -0.03 -0.04 2.98 2.07 1stxB1 TYR 95 HD2 -0.10 0.05 -0.11 -0.04 7.15 6.94 1stxB1 TYR 95 HE2 -0.03 -0.01 -0.07 -0.04 6.85 6.70 1stxB1 THR 96 H -0.16 0.60 0.42 -0.55 8.28 8.59 1stxB1 THR 96 HA -0.31 0.17 0.88 -0.75 4.39 4.38 1stxB1 THR 96 HB -0.06 -0.05 0.08 -0.04 4.32 4.25 1stxB1 THR 96 HG23 -0.13 0.00 -0.22 -0.04 1.22 0.83 1stxB1 ASN 97 H -0.02 0.14 0.18 -0.55 8.53 8.28 1stxB1 ASN 97 HA 0.13 0.12 0.68 -0.75 4.76 4.94 1stxB1 ASN 97 HB2 0.05 -0.02 0.13 -0.04 2.88 2.99 1stxB1 ASN 97 HB3 0.06 0.04 0.05 -0.04 2.79 2.90 1stxB1 ASN 97 HD21 0.15 -0.00 0.00 -0.04 7.03 7.14 1stxB1 ASN 97 HD22 0.07 0.01 0.03 -0.04 7.74 7.81 1stxB1 LYS 98 H 0.00 0.03 0.05 -0.55 8.42 7.95 1stxB1 LYS 98 HA 0.02 0.24 0.89 -0.75 4.32 4.72 1stxB1 GLU 99 H 0.02 0.13 0.12 -0.55 8.60 8.32 1stxB1 GLU 99 HA 0.00 0.11 0.46 -0.75 4.29 4.11 1stxB1 ASN 100 H 0.00 0.15 0.13 -0.55 8.53 8.26 1stxB1 ASN 100 HA 0.04 0.01 0.32 -0.75 4.76 4.38 1stxB1 GLU 101 H 0.01 0.19 -0.41 -0.55 8.60 7.85 1stxB1 GLU 101 HA 0.08 0.15 0.64 -0.75 4.29 4.40 1stxB1 GLU 101 HB2 -0.03 -0.06 0.15 -0.04 2.09 2.10 1stxB1 GLU 101 HB3 0.01 0.02 0.04 -0.04 1.99 2.03 1stxB1 GLU 101 HG2 -0.01 0.18 -0.06 -0.04 2.34 2.40 1stxB1 GLU 101 HG3 -0.05 0.07 -0.08 -0.04 2.34 2.23 1stxB1 LYS 102 H -0.18 0.08 0.08 -0.55 8.42 7.85 1stxB1 LYS 102 HA -0.33 0.06 0.18 -0.75 4.32 3.49 1stxB1 LYS 102 HB2 -0.46 -0.02 0.01 -0.04 1.87 1.35 1stxB1 LYS 102 HB3 -0.99 0.05 -0.26 -0.04 1.79 0.55 1stxB1 LYS 102 HG2 -0.80 -0.13 -0.18 -0.04 1.46 0.31 1stxB1 LYS 102 HG3 -0.62 -0.04 -0.02 -0.04 1.46 0.74 1stxB1 LYS 102 HD2 -0.20 -0.01 -0.04 -0.04 1.69 1.40 1stxB1 LYS 102 HD3 -0.45 0.12 -0.18 -0.04 1.68 1.13 1stxB1 LYS 102 HE2 -0.21 -0.06 0.02 -0.04 2.99 2.70 1stxB1 LYS 102 HE3 -0.08 -0.01 0.00 -0.04 2.99 2.86 1stxB1 ILE 103 H -0.07 0.56 0.23 -0.55 8.25 8.42 1stxB1 ILE 103 HA -0.12 0.18 0.87 -0.75 4.18 4.36 1stxB1 ILE 103 HB -0.38 -0.01 -0.05 -0.04 1.89 1.40 1stxB1 ILE 103 HG12 0.10 0.17 0.07 -0.04 1.49 1.79 1stxB1 ILE 103 HG13 -0.29 -0.01 -0.33 -0.04 1.21 0.54 1stxB1 ILE 103 HG23 -0.12 0.05 -0.27 -0.04 0.93 0.56 1stxB1 ILE 103 HD13 0.02 -0.02 -0.16 -0.04 0.88 0.69 1stxB1 LYS 104 H -0.20 0.24 0.17 -0.55 8.42 8.08 1stxB1 LYS 104 HA 0.29 0.29 0.81 -0.75 4.32 4.96 1stxB1 LYS 104 HB2 0.35 -0.02 -0.15 -0.04 1.87 2.01 1stxB1 LYS 104 HB3 0.08 -0.06 0.01 -0.04 1.79 1.78 1stxB1 LYS 104 HG2 0.13 0.01 -0.25 -0.04 1.46 1.31 1stxB1 LYS 104 HG3 0.22 0.23 -0.11 -0.04 1.46 1.76 1stxB1 LYS 104 HD2 0.08 -0.03 -0.11 -0.04 1.69 1.59 1stxB1 LYS 104 HD3 0.02 -0.07 -0.08 -0.04 1.68 1.52 1stxB1 LYS 104 HE2 0.09 -0.05 -0.02 -0.04 2.99 2.96 1stxB1 LYS 104 HE3 0.14 0.02 0.00 -0.04 2.99 3.11 1stxB1 PHE 105 H 0.45 0.19 0.12 -0.55 8.34 8.55 1stxB1 PHE 105 HA 0.07 0.23 0.93 -0.75 4.62 5.10 1stxB1 PHE 105 HB2 0.15 -0.02 -0.08 -0.04 3.15 3.16 1stxB1 PHE 105 HB3 0.10 0.08 -0.11 -0.04 3.06 3.09 1stxB1 PHE 105 HD2 0.01 0.01 -0.26 -0.04 7.28 6.99 1stxB1 PHE 105 HE2 -0.54 0.08 -0.21 -0.04 7.38 6.67 1stxB1 PHE 105 HZ 0.05 -0.00 -0.35 -0.04 7.32 6.98 1stxB1 THR 106 H 0.19 0.21 0.19 -0.55 8.28 8.32 1stxB1 THR 106 HA 0.08 0.20 0.88 -0.75 4.39 4.79 1stxB1 THR 106 HB 0.05 -0.07 -0.02 -0.04 4.32 4.24 1stxB1 THR 106 HG23 0.06 -0.02 -0.04 -0.04 1.22 1.17 1stxB1 LEU 107 H 0.02 0.74 0.14 -0.55 8.37 8.72 1stxB1 LEU 107 HA 0.11 0.17 0.73 -0.75 4.35 4.60 1stxB1 LEU 107 HB2 -0.02 0.04 -0.06 -0.04 1.64 1.57 1stxB1 LEU 107 HB3 0.07 -0.03 0.06 -0.04 1.64 1.70 1stxB1 LEU 107 HG 0.16 0.02 -0.40 -0.04 1.64 1.37 1stxB1 LEU 107 HD13 0.12 0.01 -0.24 -0.04 0.93 0.79 1stxB1 LEU 107 HD23 0.13 0.01 -0.25 -0.04 0.89 0.74 1stxB1 GLY 108 H 0.01 0.03 -0.22 -0.55 8.43 7.69 1stxB1 GLY 108 HA2 0.01 -0.00 0.32 -0.51 4.01 3.82 1stxB1 GLY 108 HA3 -0.00 0.23 0.77 -0.51 4.01 4.49 1stxB1 GLY 109 H -0.17 0.08 0.15 -0.55 8.43 7.95 1stxB1 GLY 109 HA2 -0.28 0.38 0.53 -0.51 4.01 4.13 1stxB1 GLY 109 HA3 -0.31 -0.05 0.38 -0.51 4.01 3.53 1stxB1 TYR 110 H -0.51 0.55 0.26 -0.55 8.29 8.04 1stxB1 TYR 110 HA -0.33 0.16 0.82 -0.75 4.56 4.46 1stxB1 TYR 110 HB2 0.12 0.19 0.12 -0.04 3.06 3.46 1stxB1 TYR 110 HB3 -0.44 -0.10 -0.08 -0.04 2.98 2.32 1stxB1 TYR 110 HD2 -0.12 -0.03 -0.47 -0.04 7.15 6.49 1stxB1 TYR 110 HE2 0.14 -0.00 -0.16 -0.04 6.85 6.78 1stxB1 THR 111 H -0.34 -0.02 -0.07 -0.55 8.28 7.30 1stxB1 THR 111 HA -0.09 0.33 0.85 -0.75 4.39 4.73 1stxB1 THR 111 HB -0.10 0.03 0.16 -0.04 4.32 4.38 1stxB1 THR 111 HG23 -0.21 0.02 -0.17 -0.04 1.22 0.82 1stxB1 SER 112 H -0.46 0.03 -0.30 -0.55 8.46 7.19 1stxB1 SER 112 HA -0.17 0.30 0.95 -0.75 4.49 4.81 1stxB1 SER 112 HB2 -0.12 0.16 0.06 -0.04 3.95 4.01 1stxB1 SER 112 HB3 -0.21 0.02 -0.01 -0.04 3.93 3.70 1stxB1 PHE 113 H -0.55 0.18 0.11 -0.55 8.34 7.52 1stxB1 PHE 113 HA -0.14 0.39 0.35 -0.75 4.62 4.47 1stxB1 PHE 113 HB2 -0.14 -0.03 -0.01 -0.04 3.15 2.92 1stxB1 PHE 113 HB3 -0.07 0.24 0.01 -0.04 3.06 3.21 1stxB1 PHE 113 HD2 -0.45 0.10 -0.11 -0.04 7.28 6.78 1stxB1 PHE 113 HE2 -0.43 -0.02 0.01 -0.04 7.38 6.90 1stxB1 PHE 113 HZ -0.99 0.02 0.02 -0.04 7.32 6.32 1stxB1 ILE 114 H -0.90 0.03 -0.37 -0.55 8.25 6.46 1stxB1 ILE 114 HA -0.81 0.10 0.34 -0.75 4.18 3.05 1stxB1 ILE 114 HB -0.31 0.01 0.05 -0.04 1.89 1.59 1stxB1 ILE 114 HG12 -0.35 -0.17 -0.34 -0.04 1.49 0.59 1stxB1 ILE 114 HG13 -0.19 0.13 -0.65 -0.04 1.21 0.46 1stxB1 ILE 114 HG23 -0.54 -0.02 -0.06 -0.04 0.93 0.28 1stxB1 ILE 114 HD13 -0.11 0.06 -0.17 -0.04 0.88 0.63 1stxB1 ARG 115 H -0.23 0.40 -0.49 -0.55 8.46 7.58 1stxB1 ARG 115 HA -0.06 0.20 0.85 -0.75 4.34 4.58 1stxB1 ARG 115 HB2 -0.08 0.06 -0.14 -0.04 1.90 1.69 1stxB1 ARG 115 HB3 -0.03 -0.04 0.10 -0.04 1.80 1.79 1stxB1 ARG 115 HG2 -0.03 0.06 -0.09 -0.04 1.67 1.56 1stxB1 ARG 115 HG3 -0.08 -0.08 -0.18 -0.04 1.67 1.29 1stxB1 ARG 115 HD2 -0.00 -0.12 0.07 -0.04 3.22 3.13 1stxB1 ARG 115 HD3 0.01 -0.02 0.07 -0.04 3.22 3.25 1stxB1 ASN 116 H -0.10 0.26 -0.24 -0.55 8.53 7.90 1stxB1 ASN 116 HA 0.02 0.08 0.68 -0.75 4.76 4.78 1stxB1 ASN 116 HB2 -0.02 0.14 -0.18 -0.04 2.88 2.79 1stxB1 ASN 116 HB3 -0.02 0.00 -0.03 -0.04 2.79 2.70 1stxB1 ASN 116 HD21 0.02 -0.02 -0.04 -0.04 7.03 6.95 1stxB1 ASN 116 HD22 0.00 0.08 -0.03 -0.04 7.74 7.76 1stxB1 ASN 117 H 0.07 0.18 0.07 -0.55 8.53 8.31 1stxB1 ASN 117 HA 0.22 0.11 0.40 -0.75 4.76 4.74 1stxB1 ASN 117 HB2 0.13 0.08 0.13 -0.04 2.88 3.17 1stxB1 ASN 117 HB3 0.11 0.02 0.07 -0.04 2.79 2.94 1stxB1 ASN 117 HD21 0.12 0.02 -0.04 -0.04 7.03 7.08 1stxB1 ASN 117 HD22 0.10 0.05 -0.06 -0.04 7.74 7.80 1stxB1 THR 118 H 0.09 0.07 -0.24 -0.55 8.28 7.65 1stxB1 THR 118 HA 0.15 0.29 1.05 -0.75 4.39 5.13 1stxB1 THR 118 HB 0.09 0.06 0.14 -0.04 4.32 4.57 1stxB1 THR 118 HG23 0.10 -0.02 -0.15 -0.04 1.22 1.11 1stxB1 LYS 119 H 0.08 0.38 -0.15 -0.55 8.42 8.18 1stxB1 LYS 119 HA 0.01 0.06 0.50 -0.75 4.32 4.13 1stxB1 LYS 119 HB2 0.00 -0.03 -0.01 -0.04 1.87 1.79 1stxB1 LYS 119 HB3 0.00 0.05 -0.14 -0.04 1.79 1.66 1stxB1 LYS 119 HG2 -0.06 -0.11 -0.12 -0.04 1.46 1.13 1stxB1 LYS 119 HG3 -0.03 0.01 -0.02 -0.04 1.46 1.38 1stxB1 LYS 119 HD2 -0.03 -0.03 -0.02 -0.04 1.69 1.57 1stxB1 LYS 119 HD3 -0.06 0.11 -0.04 -0.04 1.68 1.64 1stxB1 LYS 119 HE2 -0.05 0.04 0.04 -0.04 2.99 2.97 1stxB1 LYS 119 HE3 -0.09 0.06 0.11 -0.04 2.99 3.03 1stxB1 ASN 120 H -0.16 0.19 0.20 -0.55 8.53 8.20 1stxB1 ASN 120 HA -0.85 0.10 0.40 -0.75 4.76 3.65 1stxB1 ASN 120 HB2 0.04 0.02 -0.19 -0.04 2.88 2.71 1stxB1 ASN 120 HB3 -0.02 -0.01 0.30 -0.04 2.79 3.01 1stxB1 ASN 120 HD21 -0.06 -0.06 0.06 -0.04 7.03 6.94 1stxB1 ASN 120 HD22 -0.13 0.44 0.23 -0.04 7.74 8.24 1stxB1 ILE 121 H -0.01 0.24 -0.42 -0.55 8.25 7.51 1stxB1 ILE 121 HA 0.04 0.37 0.91 -0.75 4.18 4.74 1stxB1 ILE 121 HB -0.07 -0.06 -0.21 -0.04 1.89 1.51 1stxB1 ILE 121 HG12 0.19 0.06 -0.06 -0.04 1.49 1.64 1stxB1 ILE 121 HG13 -0.05 0.08 -0.01 -0.04 1.21 1.19 1stxB1 ILE 121 HG23 0.19 -0.03 -0.36 -0.04 0.93 0.69 1stxB1 ILE 121 HD13 -0.04 -0.05 -0.08 -0.04 0.88 0.67 1stxB1 VAL 122 H 0.06 0.58 0.21 -0.55 8.24 8.54 1stxB1 VAL 122 HA 0.01 -0.01 0.35 -0.75 4.13 3.72 1stxB1 VAL 122 HB 0.06 -0.00 0.04 -0.04 2.12 2.18 1stxB1 VAL 122 HG13 -0.45 -0.01 -0.19 -0.04 0.97 0.27 1stxB1 VAL 122 HG23 -0.03 0.03 -0.22 -0.04 0.95 0.69 1stxB1 TYR 123 H 0.36 0.19 -0.08 -0.55 8.29 8.21 1stxB1 TYR 123 HA 0.06 0.16 0.71 -0.75 4.56 4.74 1stxB1 TYR 123 HB2 0.03 -0.07 -0.03 -0.04 3.06 2.95 1stxB1 TYR 123 HB3 -0.12 0.07 -0.03 -0.04 2.98 2.86 1stxB1 TYR 123 HD2 -0.03 -0.02 -0.04 -0.04 7.15 7.01 1stxB1 TYR 123 HE2 -0.06 -0.02 -0.07 -0.04 6.85 6.65 1stxB1 PRO 124 HA 0.23 0.28 0.50 -0.51 4.44 4.94 1stxB1 PRO 124 HB2 0.12 -0.04 -0.03 -0.04 2.28 2.29 1stxB1 PRO 124 HB3 0.14 -0.03 0.01 -0.04 2.02 2.10 1stxB1 PRO 124 HG2 0.10 0.03 0.04 -0.04 2.03 2.15 1stxB1 PRO 124 HG3 0.12 0.05 0.05 -0.04 2.03 2.21 1stxB1 PRO 124 HD2 0.16 0.10 0.12 -0.04 3.68 4.02 1stxB1 PRO 124 HD3 0.21 0.17 0.18 -0.04 3.65 4.17 1stxB1 PHE 125 H 0.39 0.68 0.38 -0.55 8.34 9.23 1stxB1 PHE 125 HA 0.35 0.08 0.37 -0.75 4.62 4.66 1stxB1 PHE 125 HB2 0.21 0.10 0.15 -0.04 3.15 3.57 1stxB1 PHE 125 HB3 0.17 -0.10 0.13 -0.04 3.06 3.22 1stxB1 PHE 125 HD2 0.13 -0.01 -0.08 -0.04 7.28 7.28 1stxB1 PHE 125 HE2 -0.14 -0.03 -0.08 -0.04 7.38 7.09 1stxB1 PHE 125 HZ 0.06 -0.05 -0.08 -0.04 7.32 7.21 1stxB1 ASP 126 H 0.23 0.05 -0.12 -0.55 8.40 8.01 1stxB1 ASP 126 HA -0.03 0.11 0.36 -0.75 4.63 4.32 1stxB1 ASP 126 HB2 0.04 0.04 0.12 -0.04 2.71 2.86 1stxB1 ASP 126 HB3 0.11 -0.03 0.08 -0.04 2.70 2.82 1stxB1 GLN 127 H 0.05 0.46 -0.64 -0.55 8.47 7.78 1stxB1 GLN 127 HA -0.12 0.17 0.81 -0.75 4.36 4.46 1stxB1 GLN 127 HB2 -0.26 0.12 -0.03 -0.04 2.15 1.94 1stxB1 GLN 127 HB3 -0.33 0.03 0.18 -0.04 2.02 1.86 1stxB1 GLN 127 HG2 -0.10 -0.02 -0.03 -0.04 2.40 2.21 1stxB1 GLN 127 HG3 -0.02 -0.11 -0.14 -0.04 2.39 2.07 1stxB1 GLN 127 HE21 0.04 -0.01 0.02 -0.04 6.97 6.98 1stxB1 GLN 127 HE22 0.02 -0.06 -0.02 -0.04 7.69 7.59 1stxB1 TYR 128 H -0.01 0.49 -0.05 -0.55 8.29 8.16 1stxB1 TYR 128 HA -0.19 0.11 0.75 -0.75 4.56 4.47 1stxB1 TYR 128 HB2 -0.23 0.10 0.12 -0.04 3.06 3.01 1stxB1 TYR 128 HB3 -0.57 -0.03 -0.06 -0.04 2.98 2.28 1stxB1 TYR 128 HD2 -0.08 0.03 -0.17 -0.04 7.15 6.89 1stxB1 TYR 128 HE2 0.07 0.17 -0.15 -0.04 6.85 6.90 1stxB1 ILE 129 H -0.15 0.67 0.26 -0.55 8.25 8.48 1stxB1 ILE 129 HA -0.07 0.19 0.89 -0.75 4.18 4.44 1stxB1 ILE 129 HB -0.03 -0.09 0.10 -0.04 1.89 1.84 1stxB1 ILE 129 HG12 -0.05 -0.01 -0.01 -0.04 1.49 1.38 1stxB1 ILE 129 HG13 -0.12 0.23 -0.07 -0.04 1.21 1.20 1stxB1 ILE 129 HG23 -0.05 0.03 0.02 -0.04 0.93 0.88 1stxB1 ILE 129 HD13 -0.07 -0.03 -0.23 -0.04 0.88 0.51 1stxB1 ALA 130 H -0.27 0.33 0.25 -0.55 8.40 8.16 1stxB1 ALA 130 HA -0.03 0.15 0.79 -0.75 4.34 4.49 1stxB1 ALA 130 HB3 -0.38 -0.00 -0.02 -0.04 1.41 0.97 1stxB1 HIS 131 H 0.15 0.17 0.09 -0.55 8.41 8.28 1stxB1 HIS 131 HA 0.03 0.24 0.89 -0.75 4.63 5.03 1stxB1 HIS 131 HB2 0.22 -0.15 0.20 -0.04 3.26 3.49 1stxB1 HIS 131 HB3 0.25 0.05 0.07 -0.04 3.20 3.53 1stxB1 HIS 131 HD2 0.18 -0.05 -0.18 -0.04 6.97 6.88 1stxB1 HIS 131 HE1 -0.17 0.05 -0.04 -0.04 7.75 7.54 1stxB1 TRP 132 H 0.11 0.98 0.36 -0.55 7.97 8.88 1stxB1 TRP 132 HA 0.04 0.11 1.06 -0.75 4.62 5.07 1stxB1 TRP 132 HB2 -0.01 0.01 0.04 -0.04 3.23 3.23 1stxB1 TRP 132 HB3 -0.03 0.03 -0.09 -0.04 3.23 3.10 1stxB1 TRP 132 HD1 0.02 -0.01 -0.28 -0.04 7.22 6.91 1stxB1 TRP 132 HE1 -0.00 0.02 -0.08 -0.04 10.20 10.10 1stxB1 TRP 132 HE3 -0.09 0.02 -0.16 -0.04 7.59 7.32 1stxB1 TRP 132 HZ2 -0.06 0.01 -0.05 -0.04 7.44 7.30 1stxB1 TRP 132 HZ3 -0.18 0.03 -0.18 -0.04 7.13 6.76 1stxB1 TRP 132 HH2 -0.16 -0.10 -0.08 -0.04 7.19 6.81 1stxB1 ILE 133 H 0.15 0.85 0.35 -0.55 8.25 9.05 1stxB1 ILE 133 HA 0.11 0.28 1.11 -0.75 4.18 4.92 1stxB1 ILE 133 HB 0.08 0.01 0.01 -0.04 1.89 1.94 1stxB1 ILE 133 HG12 0.13 -0.12 -0.21 -0.04 1.49 1.26 1stxB1 ILE 133 HG13 0.08 -0.00 -0.12 -0.04 1.21 1.13 1stxB1 ILE 133 HG23 -0.20 -0.01 -0.41 -0.04 0.93 0.28 1stxB1 ILE 133 HD13 0.15 0.02 -0.09 -0.04 0.88 0.92 1stxB1 ILE 134 H -0.02 0.59 0.20 -0.55 8.25 8.48 1stxB1 ILE 134 HA -0.33 0.32 1.06 -0.75 4.18 4.48 1stxB1 ILE 134 HB 0.02 -0.08 0.08 -0.04 1.89 1.87 1stxB1 ILE 134 HG12 -0.13 0.02 -0.08 -0.04 1.49 1.26 1stxB1 ILE 134 HG13 0.01 -0.09 -0.25 -0.04 1.21 0.84 1stxB1 ILE 134 HG23 -0.22 0.01 -0.14 -0.04 0.93 0.54 1stxB1 ILE 134 HD13 -0.05 -0.00 -0.13 -0.04 0.88 0.66 1stxB1 GLY 135 H -1.40 0.40 0.16 -0.55 8.43 7.05 1stxB1 GLY 135 HA2 -0.41 0.31 1.05 -0.51 4.01 4.46 1stxB1 GLY 135 HA3 -1.49 -0.05 0.26 -0.51 4.01 2.22 1stxB1 TYR 136 H 0.27 0.67 0.49 -0.55 8.29 9.17 1stxB1 TYR 136 HA -0.08 0.34 1.13 -0.75 4.56 5.20 1stxB1 TYR 136 HB2 0.10 -0.06 0.14 -0.04 3.06 3.21 1stxB1 TYR 136 HB3 -0.41 -0.00 -0.02 -0.04 2.98 2.50 1stxB1 TYR 136 HD2 -0.32 0.02 -0.13 -0.04 7.15 6.67 1stxB1 TYR 136 HE2 -0.01 0.01 -0.12 -0.04 6.85 6.68 1stxB1 VAL 137 H 0.07 0.69 0.36 -0.55 8.24 8.81 1stxB1 VAL 137 HA 0.10 0.33 1.11 -0.75 4.13 4.92 1stxB1 VAL 137 HB 0.01 -0.04 0.06 -0.04 2.12 2.10 1stxB1 VAL 137 HG13 -0.08 -0.00 -0.18 -0.04 0.97 0.67 1stxB1 VAL 137 HG23 0.26 0.01 -0.20 -0.04 0.95 0.97 1stxB1 TYR 138 H -0.10 0.41 0.37 -0.55 8.29 8.42 1stxB1 TYR 138 HA 0.05 0.28 0.79 -0.75 4.56 4.94 1stxB1 TYR 138 HB2 0.20 0.03 -0.02 -0.04 3.06 3.23 1stxB1 TYR 138 HB3 0.09 -0.01 -0.20 -0.04 2.98 2.82 1stxB1 TYR 138 HD2 0.26 0.08 -0.30 -0.04 7.15 7.15 1stxB1 TYR 138 HE2 0.14 -0.02 -0.14 -0.04 6.85 6.79 1stxB1 THR 139 H 0.22 0.59 0.20 -0.55 8.28 8.75 1stxB1 THR 139 HA 0.02 0.16 0.82 -0.75 4.39 4.64 1stxB1 THR 139 HB 0.10 0.06 0.07 -0.04 4.32 4.51 1stxB1 THR 139 HG23 0.06 0.06 -0.27 -0.04 1.22 1.03 1stxB1 ARG 140 H 0.10 0.31 0.25 -0.55 8.46 8.56 1stxB1 ARG 140 HA 0.33 0.09 0.40 -0.75 4.34 4.40 1stxB1 ARG 140 HB2 0.06 0.03 0.10 -0.04 1.90 2.05 1stxB1 ARG 140 HB3 0.03 -0.05 -0.07 -0.04 1.80 1.66 1stxB1 ARG 140 HG2 0.07 0.11 0.08 -0.04 1.67 1.88 1stxB1 ARG 140 HG3 -0.17 -0.02 0.06 -0.04 1.67 1.49 1stxB1 VAL 141 H 0.12 0.07 0.08 -0.55 8.24 7.95 1stxB1 VAL 141 HA 0.05 0.26 1.01 -0.75 4.13 4.69 1stxB1 VAL 141 HB 0.03 -0.14 -0.23 -0.04 2.12 1.74 1stxB1 VAL 141 HG13 -0.01 0.07 -0.11 -0.04 0.97 0.88 1stxB1 VAL 141 HG23 0.04 0.07 -0.35 -0.04 0.95 0.66 1stxB1 ALA 142 H 0.03 -0.04 0.03 -0.55 8.40 7.88 1stxB1 ALA 142 HA 0.01 -0.10 0.37 -0.75 4.34 3.87 1stxB1 ALA 142 HB3 0.01 0.05 0.18 -0.04 1.41 1.60 1stxB1 THR 143 H 0.00 0.04 0.15 -0.55 8.28 7.92 1stxB1 THR 143 HA 0.00 0.14 0.58 -0.75 4.39 4.37 1stxB1 THR 143 HB 0.01 0.15 -0.00 -0.04 4.32 4.44 1stxB1 THR 143 HG23 0.01 -0.00 0.04 -0.04 1.22 1.23 1stxB1 ARG 144 H 0.01 0.13 0.13 -0.55 8.46 8.18 1stxB1 ARG 144 HA 0.01 0.20 0.67 -0.75 4.34 4.47 1stxB1 LYS 145 H 0.01 0.19 0.17 -0.55 8.42 8.23 1stxB1 LYS 145 HA 0.01 0.13 0.44 -0.75 4.32 4.15 1stxB1 SER 146 H 0.03 0.05 -0.13 -0.55 8.46 7.86 1stxB1 SER 146 HA 0.05 0.10 0.42 -0.75 4.49 4.30 1stxB1 SER 146 HB2 0.14 0.11 0.15 -0.04 3.95 4.30 1stxB1 SER 146 HB3 0.05 -0.04 0.11 -0.04 3.93 4.01 1stxB1 SER 147 H 0.04 0.28 -0.60 -0.55 8.46 7.63 1stxB1 SER 147 HA 0.09 0.20 0.67 -0.75 4.49 4.69 1stxB1 SER 147 HB2 0.03 0.11 0.12 -0.04 3.95 4.17 1stxB1 SER 147 HB3 0.02 -0.13 0.08 -0.04 3.93 3.86 1stxB1 LEU 148 H 0.04 0.43 -0.27 -0.55 8.37 8.03 1stxB1 LEU 148 HA 0.04 0.18 0.85 -0.75 4.35 4.67 1stxB1 LEU 148 HB2 0.01 0.11 0.12 -0.04 1.64 1.84 1stxB1 LEU 148 HB3 0.01 -0.07 0.19 -0.04 1.64 1.74 1stxB1 LEU 148 HG 0.02 -0.01 -0.11 -0.04 1.64 1.50 1stxB1 LEU 148 HD13 0.01 -0.03 0.01 -0.04 0.93 0.88 1stxB1 LEU 148 HD23 0.03 0.02 -0.07 -0.04 0.89 0.83 1stxB1 LYS 149 H 0.05 0.25 -0.28 -0.55 8.42 7.89 1stxB1 LYS 149 HA -0.09 0.11 0.88 -0.75 4.32 4.47 1stxB1 LYS 149 HB2 -0.40 0.16 0.09 -0.04 1.87 1.67 1stxB1 LYS 149 HB3 -0.15 -0.07 0.11 -0.04 1.79 1.64 1stxB1 THR 150 H -0.22 0.04 0.17 -0.55 8.28 7.71 1stxB1 THR 150 HA -0.14 0.38 0.98 -0.75 4.39 4.86 1stxB1 THR 150 HB -0.37 -0.03 0.15 -0.04 4.32 4.03 1stxB1 THR 150 HG23 -0.43 -0.00 -0.08 -0.04 1.22 0.67 1stxB1 TYR 151 H -0.02 0.42 0.37 -0.55 8.29 8.51 1stxB1 TYR 151 HA -0.06 0.14 0.83 -0.75 4.56 4.72 1stxB1 TYR 151 HB2 -0.05 -0.00 -0.12 -0.04 3.06 2.85 1stxB1 TYR 151 HB3 -0.03 -0.07 0.03 -0.04 2.98 2.86 1stxB1 TYR 151 HD2 -0.05 -0.04 -0.16 -0.04 7.15 6.86 1stxB1 TYR 151 HE2 -0.03 0.07 -0.04 -0.04 6.85 6.81 1stxB1 ASN 152 H 0.10 0.14 0.21 -0.55 8.53 8.43 1stxB1 ASN 152 HA 0.03 0.41 1.08 -0.75 4.76 5.53 1stxB1 ASN 152 HB2 0.01 0.02 0.18 -0.04 2.88 3.05 1stxB1 ASN 152 HB3 -0.00 0.07 0.00 -0.04 2.79 2.82 1stxB1 ASN 152 HD21 0.00 0.04 0.00 -0.04 7.03 7.04 1stxB1 ASN 152 HD22 -0.01 0.05 -0.02 -0.04 7.74 7.72 1stxB1 ILE 153 H 0.03 0.31 0.21 -0.55 8.25 8.24 1stxB1 ILE 153 HA 0.03 0.08 0.34 -0.75 4.18 3.88 1stxB1 ILE 153 HB 0.02 0.03 0.11 -0.04 1.89 2.01 1stxB1 ILE 153 HG12 0.02 -0.03 0.11 -0.04 1.49 1.55 1stxB1 ILE 153 HG13 0.02 0.02 -0.18 -0.04 1.21 1.02 1stxB1 ILE 153 HG23 0.02 0.05 0.11 -0.04 0.93 1.07 1stxB1 ILE 153 HD13 0.02 0.01 -0.01 -0.04 0.88 0.86 1stxB1 ASN 154 H 0.03 0.01 -0.52 -0.55 8.53 7.50 1stxB1 ASN 154 HA 0.02 0.21 0.83 -0.75 4.76 5.07 1stxB1 ASN 154 HB2 0.02 -0.02 0.04 -0.04 2.88 2.88 1stxB1 ASN 154 HB3 0.02 0.03 0.12 -0.04 2.79 2.92 1stxB1 ASN 154 HD21 0.01 0.03 -0.02 -0.04 7.03 7.01 1stxB1 ASN 154 HD22 0.01 -0.00 -0.01 -0.04 7.74 7.70 1stxB1 GLU 155 H 0.06 0.65 -0.04 -0.55 8.60 8.73 1stxB1 GLU 155 HA 0.04 0.22 0.91 -0.75 4.29 4.71 1stxB1 GLU 155 HB2 0.26 0.04 0.08 -0.04 2.09 2.42 1stxB1 GLU 155 HB3 0.19 0.04 0.14 -0.04 1.99 2.32 1stxB1 GLU 155 HG2 0.07 0.07 -0.13 -0.04 2.34 2.32 1stxB1 GLU 155 HG3 0.07 -0.16 -0.09 -0.04 2.34 2.13 1stxB1 LEU 156 H 0.01 0.23 -0.33 -0.55 8.37 7.74 1stxB1 LEU 156 HA -0.06 0.08 0.21 -0.75 4.35 3.82 1stxB1 LEU 156 HB2 0.01 0.00 0.05 -0.04 1.64 1.66 1stxB1 LEU 156 HB3 0.00 0.05 -0.07 -0.04 1.64 1.57 1stxB1 LEU 156 HG 0.02 0.04 0.02 -0.04 1.64 1.68 1stxB1 LEU 156 HD13 0.03 0.00 0.01 -0.04 0.93 0.93 1stxB1 LEU 156 HD23 0.00 -0.01 -0.09 -0.04 0.89 0.76 1stxB1 ASN 157 H -0.01 0.11 -0.19 -0.55 8.53 7.89 1stxB1 ASN 157 HA -0.03 0.18 0.57 -0.75 4.76 4.72 1stxB1 ASN 157 HB2 -0.01 -0.01 -0.02 -0.04 2.88 2.81 1stxB1 ASN 157 HB3 -0.01 0.03 0.14 -0.04 2.79 2.91 1stxB1 ASN 157 HD21 0.02 0.00 -0.01 -0.04 7.03 6.99 1stxB1 ASN 157 HD22 0.00 0.05 0.01 -0.04 7.74 7.77 1stxB1 GLU 158 H -0.06 0.48 -0.54 -0.55 8.60 7.92 1stxB1 GLU 158 HA -0.03 0.12 0.72 -0.75 4.29 4.34 1stxB1 GLU 158 HB2 0.03 0.18 0.10 -0.04 2.09 2.36 1stxB1 GLU 158 HB3 0.06 -0.07 0.15 -0.04 1.99 2.09 1stxB1 GLU 158 HG2 0.02 -0.01 -0.02 -0.04 2.34 2.29 1stxB1 GLU 158 HG3 0.01 -0.10 -0.12 -0.04 2.34 2.09 1stxB1 ILE 159 H -0.20 0.30 -0.26 -0.55 8.25 7.54 1stxB1 ILE 159 HA -0.63 0.14 0.68 -0.75 4.18 3.61 1stxB1 ILE 159 HB -0.24 0.03 0.06 -0.04 1.89 1.69 1stxB1 ILE 159 HG12 -1.51 -0.01 -0.16 -0.04 1.49 -0.23 1stxB1 ILE 159 HG13 -0.49 0.03 -0.15 -0.04 1.21 0.55 1stxB1 ILE 159 HG23 -0.34 0.06 -0.01 -0.04 0.93 0.59 1stxB1 ILE 159 HD13 -0.17 -0.02 -0.19 -0.04 0.88 0.46 1stxB1 PRO 160 HA -0.09 0.07 0.58 -0.51 4.44 4.48 1stxB1 PRO 160 HB2 -0.04 -0.00 -0.04 -0.04 2.28 2.15 1stxB1 PRO 160 HB3 -0.04 0.01 0.03 -0.04 2.02 1.98 1stxB1 PRO 160 HG2 -0.02 -0.01 -0.01 -0.04 2.03 1.95 1stxB1 PRO 160 HG3 0.02 -0.14 -0.14 -0.04 2.03 1.72 1stxB1 PRO 160 HD2 -0.14 0.11 0.17 -0.04 3.68 3.78 1stxB1 PRO 160 HD3 -0.07 0.22 0.19 -0.04 3.65 3.95 1stxB1 LYS 161 H -0.15 0.15 0.19 -0.55 8.42 8.06 1stxB1 LYS 161 HA -0.10 0.17 0.74 -0.75 4.32 4.38 1stxB1 LYS 161 HB2 -0.43 -0.01 0.20 -0.04 1.87 1.59 1stxB1 LYS 161 HB3 -0.97 -0.02 0.04 -0.04 1.79 0.79 1stxB1 LYS 161 HG2 -0.06 0.09 0.00 -0.04 1.46 1.45 1stxB1 LYS 161 HG3 -0.14 0.09 -0.08 -0.04 1.46 1.29 1stxB1 LYS 161 HD2 -0.21 -0.06 -0.04 -0.04 1.69 1.33 1stxB1 LYS 161 HD3 -0.01 0.05 -0.15 -0.04 1.68 1.52 1stxB1 LYS 161 HE2 -0.12 0.04 0.05 -0.04 2.99 2.91 1stxB1 LYS 161 HE3 -0.14 -0.06 0.03 -0.04 2.99 2.78 1stxB1 PRO 162 HA -0.01 0.11 0.42 -0.51 4.44 4.45 1stxB1 PRO 162 HB2 0.04 -0.17 0.07 -0.04 2.28 2.18 1stxB1 PRO 162 HB3 0.01 0.01 -0.18 -0.04 2.02 1.82 1stxB1 PRO 162 HG2 0.14 -0.01 -0.18 -0.04 2.03 1.94 1stxB1 PRO 162 HG3 0.02 0.17 -0.33 -0.04 2.03 1.84 1stxB1 PRO 162 HD2 0.14 0.11 0.08 -0.04 3.68 3.97 1stxB1 PRO 162 HD3 0.01 0.25 0.07 -0.04 3.65 3.94 1stxB1 TYR 163 H -0.30 0.46 -0.57 -0.55 8.29 7.33 1stxB1 TYR 163 HA 0.16 0.22 0.39 -0.75 4.56 4.58 1stxB1 TYR 163 HB2 0.20 -0.05 -0.01 -0.04 3.06 3.16 1stxB1 TYR 163 HB3 -0.05 0.08 -0.24 -0.04 2.98 2.72 1stxB1 TYR 163 HD2 -0.00 -0.05 -0.36 -0.04 7.15 6.70 1stxB1 TYR 163 HE2 -0.02 0.08 -0.06 -0.04 6.85 6.80 1stxB1 LYS 164 H 0.29 0.49 0.27 -0.55 8.42 8.92 1stxB1 LYS 164 HA 0.03 0.10 0.52 -0.75 4.32 4.22 1stxB1 LYS 164 HB2 0.01 -0.05 0.15 -0.04 1.87 1.93 1stxB1 LYS 164 HB3 -0.03 0.15 -0.15 -0.04 1.79 1.72 1stxB1 LYS 164 HG2 0.08 0.13 -0.10 -0.04 1.46 1.52 1stxB1 LYS 164 HG3 0.05 -0.07 -0.21 -0.04 1.46 1.20 1stxB1 LYS 164 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.59 1stxB1 LYS 164 HD3 0.01 0.04 -0.08 -0.04 1.68 1.61 1stxB1 LYS 164 HE2 0.04 0.15 -0.08 -0.04 2.99 3.06 1stxB1 LYS 164 HE3 0.03 -0.10 -0.06 -0.04 2.99 2.83 1stxB1 GLY 165 H 0.07 0.18 0.15 -0.55 8.43 8.29 1stxB1 GLY 165 HA2 0.03 0.09 0.34 -0.51 4.01 3.96 1stxB1 GLY 165 HA3 0.04 -0.01 0.36 -0.51 4.01 3.89 1stxB1 VAL 166 H 0.12 0.07 -0.03 -0.55 8.24 7.84 1stxB1 VAL 166 HA 0.04 0.29 0.70 -0.75 4.13 4.41 1stxB1 VAL 166 HB -0.00 0.03 0.09 -0.04 2.12 2.20 1stxB1 VAL 166 HG13 -0.29 -0.01 -0.17 -0.04 0.97 0.46 1stxB1 VAL 166 HG23 -0.01 -0.03 -0.10 -0.04 0.95 0.78 1stxB1 LYS 167 H -0.07 0.59 0.46 -0.55 8.42 8.85 1stxB1 LYS 167 HA -0.14 0.17 0.82 -0.75 4.32 4.41 1stxB1 LYS 167 HB2 -0.42 -0.08 0.09 -0.04 1.87 1.42 1stxB1 LYS 167 HB3 -0.95 -0.00 0.07 -0.04 1.79 0.86 1stxB1 LYS 167 HG2 -0.26 0.11 -0.18 -0.04 1.46 1.09 1stxB1 LYS 167 HG3 -0.20 0.17 -0.24 -0.04 1.46 1.15 1stxB1 LYS 167 HD2 -0.91 -0.08 -0.02 -0.04 1.69 0.64 1stxB1 LYS 167 HD3 -0.45 0.01 -0.02 -0.04 1.68 1.17 1stxB1 LYS 167 HE2 -0.12 0.00 -0.01 -0.04 2.99 2.82 1stxB1 LYS 167 HE3 -0.13 0.12 -0.00 -0.04 2.99 2.94 1stxB1 VAL 168 H 0.05 0.25 0.19 -0.55 8.24 8.19 1stxB1 VAL 168 HA -0.31 0.37 1.15 -0.75 4.13 4.58 1stxB1 VAL 168 HB -0.56 -0.01 -0.11 -0.04 2.12 1.39 1stxB1 VAL 168 HG13 0.06 0.02 -0.14 -0.04 0.97 0.87 1stxB1 VAL 168 HG23 -0.78 0.01 -0.12 -0.04 0.95 0.02 1stxB1 PHE 169 H -0.51 0.59 0.34 -0.55 8.34 8.20 1stxB1 PHE 169 HA 0.03 0.15 0.66 -0.75 4.62 4.71 1stxB1 PHE 169 HB2 -0.13 0.04 0.03 -0.04 3.15 3.05 1stxB1 PHE 169 HB3 -0.06 0.00 -0.17 -0.04 3.06 2.80 1stxB1 PHE 169 HD2 -0.02 0.04 -0.38 -0.04 7.28 6.87 1stxB1 PHE 169 HE2 -0.33 0.02 -0.21 -0.04 7.38 6.82 1stxB1 PHE 169 HZ -0.93 0.00 -0.17 -0.04 7.32 6.19 1stxB1 LEU 170 H 0.02 0.29 0.17 -0.55 8.37 8.31 1stxB1 LEU 170 HA -0.18 0.33 0.99 -0.75 4.35 4.74 1stxB1 LEU 170 HB2 -0.26 -0.00 -0.07 -0.04 1.64 1.28 1stxB1 LEU 170 HB3 -0.30 -0.01 0.11 -0.04 1.64 1.39 1stxB1 LEU 170 HG -0.19 0.06 -0.09 -0.04 1.64 1.37 1stxB1 LEU 170 HD13 -0.24 -0.01 -0.13 -0.04 0.93 0.51 1stxB1 LEU 170 HD23 -0.89 -0.00 -0.33 -0.04 0.89 -0.37 1stxB1 GLN 171 H -0.00 0.61 0.31 -0.55 8.47 8.84 1stxB1 GLN 171 HA -0.18 0.11 0.63 -0.75 4.36 4.16 1stxB1 GLN 171 HB2 0.03 0.12 -0.31 -0.04 2.15 1.95 1stxB1 GLN 171 HB3 0.14 -0.06 -0.11 -0.04 2.02 1.94 1stxB1 GLN 171 HG2 -0.19 0.20 0.01 -0.04 2.40 2.38 1stxB1 GLN 171 HG3 -0.18 -0.03 0.02 -0.04 2.39 2.16 1stxB1 GLN 171 HE21 -0.16 -0.01 -0.07 -0.04 6.97 6.68 1stxB1 GLN 171 HE22 -0.18 0.25 -0.15 -0.04 7.69 7.56 1stxB1 ASP 172 H -0.16 0.18 0.17 -0.55 8.40 8.04 1stxB1 ASP 172 HA 0.24 0.18 0.70 -0.75 4.63 4.99 1stxB1 ASP 172 HB2 -0.40 0.01 0.17 -0.04 2.71 2.45 1stxB1 ASP 172 HB3 -0.15 -0.09 0.12 -0.04 2.70 2.54 1stxB1 LYS 173 H 0.18 0.72 0.38 -0.55 8.42 9.14 1stxB1 LYS 173 HA 0.02 0.09 0.35 -0.75 4.32 4.03 1stxB1 LYS 173 HB2 0.20 0.05 -0.01 -0.04 1.87 2.07 1stxB1 LYS 173 HB3 0.11 -0.07 0.14 -0.04 1.79 1.93 1stxB1 LYS 173 HG2 0.00 -0.01 -0.17 -0.04 1.46 1.25 1stxB1 LYS 173 HG3 0.07 -0.01 -0.04 -0.04 1.46 1.45 1stxB1 LYS 173 HD2 0.21 -0.01 -0.07 -0.04 1.69 1.78 1stxB1 LYS 173 HD3 0.20 -0.04 -0.04 -0.04 1.68 1.76 1stxB1 LYS 173 HE2 0.19 -0.04 -0.05 -0.04 2.99 3.04 1stxB1 LYS 173 HE3 0.09 0.22 0.04 -0.04 2.99 3.30 1stxB1 TRP 174 H -0.02 0.11 -0.01 -0.55 7.97 7.50 1stxB1 TRP 174 HA -1.32 0.12 0.36 -0.75 4.62 3.02 1stxB1 TRP 174 HB2 -0.44 0.00 0.11 -0.04 3.23 2.87 1stxB1 TRP 174 HB3 -0.49 0.04 0.13 -0.04 3.23 2.86 1stxB1 TRP 174 HD1 0.05 0.03 0.07 -0.04 7.22 7.33 1stxB1 TRP 174 HE1 0.07 0.07 0.03 -0.04 10.20 10.33 1stxB1 TRP 174 HE3 0.10 -0.00 -0.42 -0.04 7.59 7.23 1stxB1 TRP 174 HZ2 0.06 0.06 -0.02 -0.04 7.44 7.49 1stxB1 TRP 174 HZ3 0.14 0.24 -0.50 -0.04 7.13 6.96 1stxB1 TRP 174 HH2 0.06 0.17 -0.16 -0.04 7.19 7.22 1stxB1 VAL 175 H -0.94 0.04 -0.43 -0.55 8.24 6.36 1stxB1 VAL 175 HA -0.87 0.06 0.41 -0.75 4.13 2.98 1stxB1 VAL 175 HB -0.54 0.13 0.08 -0.04 2.12 1.75 1stxB1 VAL 175 HG13 -0.39 0.03 -0.05 -0.04 0.97 0.52 1stxB1 VAL 175 HG23 -1.54 -0.03 0.02 -0.04 0.95 -0.63 1stxB1 ILE 176 H -0.19 0.39 -0.17 -0.55 8.25 7.73 1stxB1 ILE 176 HA -0.18 0.20 0.77 -0.75 4.18 4.21 1stxB1 ILE 176 HB 0.08 -0.10 0.07 -0.04 1.89 1.90 1stxB1 ILE 176 HG12 0.01 0.22 -0.03 -0.04 1.49 1.64 1stxB1 ILE 176 HG13 0.08 0.07 -0.21 -0.04 1.21 1.10 1stxB1 ILE 176 HG23 -0.14 -0.00 -0.11 -0.04 0.93 0.63 1stxB1 ILE 176 HD13 0.25 -0.04 -0.14 -0.04 0.88 0.91 1stxB1 ALA 177 H 0.04 0.20 -0.40 -0.55 8.40 7.70 1stxB1 ALA 177 HA 0.22 -0.01 0.42 -0.75 4.34 4.22 1stxB1 ALA 177 HB3 0.44 0.05 0.06 -0.04 1.41 1.92 1stxB1 GLY 178 H 0.31 0.63 0.33 -0.55 8.43 9.16 1stxB1 GLY 178 HA2 0.07 0.12 0.74 -0.51 4.01 4.42 1stxB1 GLY 178 HA3 0.18 0.07 -0.01 -0.51 4.01 3.74 1stxB1 ASP 179 H 0.06 0.09 0.09 -0.55 8.40 8.08 1stxB1 ASP 179 HA -0.04 0.30 0.83 -0.75 4.63 4.96 1stxB1 ASP 179 HB2 -0.18 -0.04 0.11 -0.04 2.71 2.56 1stxB1 ASP 179 HB3 -0.60 0.04 -0.06 -0.04 2.70 2.05 1stxB1 LEU 180 H 0.30 0.16 -0.06 -0.55 8.37 8.22 1stxB1 LEU 180 HA 0.33 0.24 0.90 -0.75 4.35 5.06 1stxB1 LEU 180 HB2 0.16 0.02 0.02 -0.04 1.64 1.81 1stxB1 LEU 180 HB3 0.17 0.04 0.05 -0.04 1.64 1.86 1stxB1 LEU 180 HG 0.12 -0.18 -0.08 -0.04 1.64 1.45 1stxB1 LEU 180 HD13 0.07 0.00 -0.01 -0.04 0.93 0.95 1stxB1 LEU 180 HD23 0.14 0.06 -0.11 -0.04 0.89 0.94 1stxB1 ALA 181 H 0.41 0.15 0.09 -0.55 8.40 8.50 1stxB1 ALA 181 HA 0.22 -0.01 0.48 -0.75 4.34 4.27 1stxB1 ALA 181 HB3 0.34 0.04 0.08 -0.04 1.41 1.83 1stxB1 GLY 182 H 0.02 0.46 -0.20 -0.55 8.43 8.16 1stxB1 GLY 182 HA2 0.08 0.12 0.55 -0.51 4.01 4.25 1stxB1 GLY 182 HA3 0.05 0.02 0.12 -0.51 4.01 3.69 1stxB1 SER 183 H 0.09 0.38 -0.05 -0.55 8.46 8.34 1stxB1 SER 183 HA 0.06 0.13 0.32 -0.75 4.49 4.24 1stxB1 SER 183 HB2 0.03 -0.07 0.06 -0.04 3.95 3.93 1stxB1 SER 183 HB3 0.03 0.18 -0.23 -0.04 3.93 3.87 1stxB1 GLY 184 H 0.05 0.12 0.08 -0.55 8.43 8.13 1stxB1 GLY 184 HA2 0.11 0.27 0.68 -0.51 4.01 4.56 1stxB1 GLY 184 HA3 0.06 0.05 0.37 -0.51 4.01 3.98 1stxB1 ASN 185 H 0.02 0.12 0.14 -0.55 8.53 8.26 1stxB1 ASN 185 HA 0.00 0.14 0.38 -0.75 4.76 4.53 1stxB1 ASN 185 HB2 -0.01 0.07 0.07 -0.04 2.88 2.98 1stxB1 ASN 185 HB3 0.00 0.02 0.13 -0.04 2.79 2.90 1stxB1 ASN 185 HD21 0.01 0.02 0.02 -0.04 7.03 7.03 1stxB1 ASN 185 HD22 0.01 0.04 0.03 -0.04 7.74 7.77 1stxB1 THR 186 H -0.01 -0.07 -0.53 -0.55 8.28 7.12 1stxB1 THR 186 HA -0.07 0.32 0.91 -0.75 4.39 4.80 1stxB1 THR 186 HB -0.05 0.04 0.05 -0.04 4.32 4.32 1stxB1 THR 186 HG23 -0.02 -0.00 -0.15 -0.04 1.22 1.01 1stxB1 THR 187 H -0.06 0.53 -0.47 -0.55 8.28 7.73 1stxB1 THR 187 HA -0.09 0.21 0.34 -0.75 4.39 4.11 1stxB1 THR 187 HB -1.39 -0.02 0.06 -0.04 4.32 2.92 1stxB1 THR 187 HG23 -0.12 0.04 -0.02 -0.04 1.22 1.08 1stxB1 ASN 188 H -0.01 0.09 -0.06 -0.55 8.53 8.01 1stxB1 ASN 188 HA -0.17 0.29 0.84 -0.75 4.76 4.97 1stxB1 ASN 188 HB2 -0.02 -0.12 -0.18 -0.04 2.88 2.53 1stxB1 ASN 188 HB3 -0.05 0.07 -0.17 -0.04 2.79 2.60 1stxB1 ASN 188 HD21 -0.06 -0.05 -0.20 -0.04 7.03 6.68 1stxB1 ASN 188 HD22 -0.10 0.29 -0.49 -0.04 7.74 7.40 1stxB1 ILE 189 H -0.29 0.60 0.08 -0.55 8.25 8.10 1stxB1 ILE 189 HA -1.51 0.08 0.43 -0.75 4.18 2.43 1stxB1 ILE 189 HB -0.38 -0.04 -0.03 -0.04 1.89 1.39 1stxB1 ILE 189 HG12 -1.77 0.03 -0.08 -0.04 1.49 -0.37 1stxB1 ILE 189 HG13 -0.51 -0.00 -0.22 -0.04 1.21 0.43 1stxB1 ILE 189 HG23 -0.70 0.03 -0.14 -0.04 0.93 0.08 1stxB1 ILE 189 HD13 -0.36 0.01 -0.11 -0.04 0.88 0.38 1stxB1 GLY 190 H -0.06 0.27 0.12 -0.55 8.43 8.22 1stxB1 GLY 190 HA2 0.07 0.13 0.95 -0.51 4.01 4.64 1stxB1 GLY 190 HA3 0.12 0.23 0.25 -0.51 4.01 4.10 1stxB1 SER 191 H 0.21 0.43 0.23 -0.55 8.46 8.78 1stxB1 SER 191 HA 0.21 -0.01 0.77 -0.75 4.49 4.71 1stxB1 SER 191 HB2 0.40 0.19 0.16 -0.04 3.95 4.67 1stxB1 SER 191 HB3 0.36 -0.07 0.03 -0.04 3.93 4.20 1stxB1 ILE 192 H 0.10 0.57 0.11 -0.55 8.25 8.48 1stxB1 ILE 192 HA 0.06 -0.05 0.39 -0.75 4.18 3.83 1stxB1 ILE 192 HB -0.13 -0.01 -0.06 -0.04 1.89 1.65 1stxB1 ILE 192 HG12 -0.43 0.04 0.00 -0.04 1.49 1.06 1stxB1 ILE 192 HG13 -0.48 -0.06 -0.46 -0.04 1.21 0.17 1stxB1 ILE 192 HG23 -0.10 0.05 -0.12 -0.04 0.93 0.72 1stxB1 ILE 192 HD13 -0.75 0.00 -0.21 -0.04 0.88 -0.12 1stxB1 HIS 193 H 0.11 0.15 0.10 -0.55 8.41 8.22 1stxB1 HIS 193 HA 0.11 0.28 0.66 -0.75 4.63 4.93 1stxB1 HIS 193 HB2 0.04 0.03 -0.01 -0.04 3.26 3.28 1stxB1 HIS 193 HB3 0.00 -0.05 0.17 -0.04 3.20 3.28 1stxB1 HIS 193 HD2 -0.02 -0.03 -0.05 -0.04 6.97 6.83 1stxB1 HIS 193 HE1 -0.07 0.10 -0.18 -0.04 7.75 7.55 1stxB1 ALA 194 H 0.08 0.64 0.18 -0.55 8.40 8.76 1stxB1 ALA 194 HA -0.27 0.08 0.65 -0.75 4.34 4.05 1stxB1 ALA 194 HB3 -0.23 0.01 -0.15 -0.04 1.41 1.00 1stxB1 HIS 195 H 0.01 0.12 0.13 -0.55 8.41 8.13 1stxB1 HIS 195 HA 0.07 0.22 0.40 -0.75 4.63 4.57 1stxB1 HIS 195 HB2 0.01 -0.09 0.07 -0.04 3.26 3.21 1stxB1 HIS 195 HB3 0.05 0.02 0.11 -0.04 3.20 3.34 1stxB1 HIS 195 HD2 -0.00 0.36 0.03 -0.04 6.97 7.31 1stxB1 HIS 195 HE1 -0.03 0.03 0.02 -0.04 7.75 7.73 1stxB1 TYR 196 H 0.31 0.26 0.10 -0.55 8.29 8.41 1stxB1 TYR 196 HA 0.19 0.11 0.34 -0.75 4.56 4.44 1stxB1 TYR 196 HB2 0.08 0.07 0.08 -0.04 3.06 3.25 1stxB1 TYR 196 HB3 0.07 -0.02 0.11 -0.04 2.98 3.10 1stxB1 TYR 196 HD2 0.11 -0.01 -0.12 -0.04 7.15 7.08 1stxB1 TYR 196 HE2 0.12 0.02 -0.28 -0.04 6.85 6.67 1stxB1 LYS 197 H 0.14 0.10 -0.21 -0.55 8.42 7.90 1stxB1 LYS 197 HA -0.19 0.10 0.27 -0.75 4.32 3.75 1stxB1 ASP 198 H -0.01 0.14 -0.37 -0.55 8.40 7.61 1stxB1 ASP 198 HA -0.16 0.03 0.36 -0.75 4.63 4.11 1stxB1 ASP 198 HB2 -0.20 0.21 -0.01 -0.04 2.71 2.66 1stxB1 ASP 198 HB3 -0.27 0.12 0.00 -0.04 2.70 2.51 1stxB1 PHE 199 H -0.10 0.34 -0.35 -0.55 8.34 7.68 1stxB1 PHE 199 HA -0.44 0.06 0.33 -0.75 4.62 3.81 1stxB1 PHE 199 HB2 -1.00 0.13 0.06 -0.04 3.15 2.30 1stxB1 PHE 199 HB3 -2.19 -0.03 -0.14 -0.04 3.06 0.66 1stxB1 PHE 199 HD2 -0.30 0.04 -0.16 -0.04 7.28 6.82 1stxB1 PHE 199 HE2 0.10 0.11 -0.09 -0.04 7.38 7.45 1stxB1 PHE 199 HZ 0.18 0.28 -0.03 -0.04 7.32 7.71 1stxB1 VAL 200 H -0.44 0.42 -0.04 -0.55 8.24 7.62 1stxB1 VAL 200 HA -0.19 0.01 0.39 -0.75 4.13 3.59 1stxB1 VAL 200 HB -0.27 0.05 0.15 -0.04 2.12 2.00 1stxB1 VAL 200 HG13 -0.05 -0.00 -0.13 -0.04 0.97 0.74 1stxB1 VAL 200 HG23 -0.55 0.01 0.02 -0.04 0.95 0.40 1stxB1 GLU 201 H -0.20 0.59 -0.15 -0.55 8.60 8.29 1stxB1 GLU 201 HA -0.11 0.08 0.55 -0.75 4.29 4.06 1stxB1 GLU 201 HB2 -0.13 0.11 0.06 -0.04 2.09 2.09 1stxB1 GLU 201 HB3 -0.10 -0.04 -0.04 -0.04 1.99 1.77 1stxB1 GLU 201 HG2 -0.07 -0.00 0.01 -0.04 2.34 2.24 1stxB1 GLU 201 HG3 -0.09 -0.04 -0.06 -0.04 2.34 2.11 1stxB1 GLY 202 H -0.24 0.25 -0.42 -0.55 8.43 7.48 1stxB1 GLY 202 HA2 -0.26 0.02 0.21 -0.51 4.01 3.47 1stxB1 GLY 202 HA3 -0.21 0.03 0.48 -0.51 4.01 3.80 1stxB1 LYS 203 H -0.21 0.38 0.02 -0.55 8.42 8.05 1stxB1 LYS 203 HA -0.11 0.09 0.52 -0.75 4.32 4.06 1stxB1 LYS 203 HB2 -0.16 -0.09 0.22 -0.04 1.87 1.79 1stxB1 LYS 203 HB3 -0.10 0.02 0.09 -0.04 1.79 1.76 1stxB1 LYS 203 HG2 -0.13 -0.02 -0.00 -0.04 1.46 1.27 1stxB1 LYS 203 HG3 -0.09 -0.07 0.00 -0.04 1.46 1.26 1stxB1 LYS 203 HD2 -0.07 -0.00 -0.03 -0.04 1.69 1.55 1stxB1 LYS 203 HD3 -0.09 0.10 -0.19 -0.04 1.68 1.46 1stxB1 LYS 203 HE2 -0.06 0.02 -0.06 -0.04 2.99 2.86 1stxB1 LYS 203 HE3 -0.08 0.01 -0.10 -0.04 2.99 2.77 1stxB1 GLY 204 H -0.13 0.38 0.14 -0.55 8.43 8.27 1stxB1 GLY 204 HA2 -0.16 0.07 0.65 -0.51 4.01 4.06 1stxB1 GLY 204 HA3 -0.11 0.28 0.42 -0.51 4.01 4.09 1stxB1 ILE 205 H -0.04 0.16 0.20 -0.55 8.25 8.01 1stxB1 ILE 205 HA -0.08 0.23 0.95 -0.75 4.18 4.53 1stxB1 ILE 205 HB -0.27 -0.09 0.03 -0.04 1.89 1.52 1stxB1 ILE 205 HG12 -0.20 0.13 0.09 -0.04 1.49 1.47 1stxB1 ILE 205 HG13 -0.69 0.04 -0.04 -0.04 1.21 0.48 1stxB1 ILE 205 HG23 -0.12 -0.00 -0.11 -0.04 0.93 0.65 1stxB1 ILE 205 HD13 -0.47 -0.06 -0.14 -0.04 0.88 0.16 1stxB1 PHE 206 H 0.22 0.12 0.13 -0.55 8.34 8.25 1stxB1 PHE 206 HA 0.12 0.09 0.65 -0.75 4.62 4.72 1stxB1 PHE 206 HB2 0.49 0.14 0.07 -0.04 3.15 3.81 1stxB1 PHE 206 HB3 0.30 -0.11 0.05 -0.04 3.06 3.26 1stxB1 PHE 206 HD2 0.15 0.06 -0.04 -0.04 7.28 7.40 1stxB1 PHE 206 HE2 -0.11 0.07 -0.20 -0.04 7.38 7.10 1stxB1 PHE 206 HZ -0.72 0.06 -0.11 -0.04 7.32 6.51 1stxB1 ASP 207 H 0.31 0.06 0.17 -0.55 8.40 8.40 1stxB1 ASP 207 HA 0.22 0.23 0.62 -0.75 4.63 4.95 1stxB1 ASP 207 HB2 0.15 -0.08 0.12 -0.04 2.71 2.85 1stxB1 ASP 207 HB3 0.10 0.01 0.01 -0.04 2.70 2.79 1stxB1 SER 208 H 0.09 0.09 0.08 -0.55 8.46 8.18 1stxB1 SER 208 HA -0.68 0.27 0.53 -0.75 4.49 3.85 1stxB1 SER 208 HB2 -0.27 0.01 0.18 -0.04 3.95 3.82 1stxB1 SER 208 HB3 -0.09 0.21 -0.19 -0.04 3.93 3.83 1stxB1 GLU 209 H -1.24 0.28 0.15 -0.55 8.60 7.24 1stxB1 GLU 209 HA -0.81 0.11 0.52 -0.75 4.29 3.34 1stxB1 GLU 209 HB2 -1.92 0.04 0.13 -0.04 2.09 0.30 1stxB1 GLU 209 HB3 -0.51 0.06 0.11 -0.04 1.99 1.61 1stxB1 GLU 209 HG2 0.05 0.05 -0.08 -0.04 2.34 2.32 1stxB1 GLU 209 HG3 0.08 -0.07 0.11 -0.04 2.34 2.42 1stxB1 ASP 210 H -0.25 0.10 -0.15 -0.55 8.40 7.55 1stxB1 ASP 210 HA -0.01 0.15 0.40 -0.75 4.63 4.42 1stxB1 ASP 210 HB2 -0.05 -0.03 0.01 -0.04 2.71 2.60 1stxB1 ASP 210 HB3 0.00 0.09 0.00 -0.04 2.70 2.76 1stxB1 GLU 211 H -0.07 0.06 -0.33 -0.55 8.60 7.72 1stxB1 GLU 211 HA 0.12 0.15 0.42 -0.75 4.29 4.22 1stxB1 GLU 211 HB2 0.14 0.01 0.09 -0.04 2.09 2.29 1stxB1 GLU 211 HB3 0.20 -0.05 0.14 -0.04 1.99 2.24 1stxB1 GLU 211 HG2 0.31 0.03 -0.08 -0.04 2.34 2.56 1stxB1 GLU 211 HG3 0.46 0.07 0.03 -0.04 2.34 2.86 1stxB1 PHE 212 H -0.07 0.31 -0.22 -0.55 8.34 7.80 1stxB1 PHE 212 HA -1.72 0.04 0.35 -0.75 4.62 2.54 1stxB1 PHE 212 HB2 -0.24 0.05 0.14 -0.04 3.15 3.06 1stxB1 PHE 212 HB3 -0.13 0.05 0.27 -0.04 3.06 3.22 1stxB1 PHE 212 HD2 0.00 0.07 0.02 -0.04 7.28 7.33 1stxB1 PHE 212 HE2 0.07 0.02 -0.08 -0.04 7.38 7.35 1stxB1 PHE 212 HZ -0.00 0.04 -0.12 -0.04 7.32 7.20 1stxB1 LEU 213 H -0.02 0.51 -0.15 -0.55 8.37 8.17 1stxB1 LEU 213 HA -0.46 0.05 0.34 -0.75 4.35 3.52 1stxB1 LEU 213 HB2 0.03 -0.01 0.13 -0.04 1.64 1.75 1stxB1 LEU 213 HB3 0.01 0.05 -0.02 -0.04 1.64 1.65 1stxB1 LEU 213 HG 0.31 -0.02 0.03 -0.04 1.64 1.92 1stxB1 LEU 213 HD13 0.23 -0.01 -0.06 -0.04 0.93 1.05 1stxB1 LEU 213 HD23 0.11 0.01 -0.02 -0.04 0.89 0.95 1stxB1 ASP 214 H -0.03 0.52 -0.17 -0.55 8.40 8.17 1stxB1 ASP 214 HA 0.07 0.07 0.40 -0.75 4.63 4.42 1stxB1 ASP 214 HB2 0.12 0.02 0.11 -0.04 2.71 2.92 1stxB1 ASP 214 HB3 0.20 -0.02 0.11 -0.04 2.70 2.95 1stxB1 TYR 215 H -0.18 0.55 -0.18 -0.55 8.29 7.93 1stxB1 TYR 215 HA -0.47 0.03 0.36 -0.75 4.56 3.73 1stxB1 TYR 215 HB2 -0.97 -0.05 0.06 -0.04 3.06 2.05 1stxB1 TYR 215 HB3 -0.52 0.14 0.13 -0.04 2.98 2.68 1stxB1 TYR 215 HD2 -1.39 0.02 -0.20 -0.04 7.15 5.54 1stxB1 TYR 215 HE2 -0.80 -0.03 -0.32 -0.04 6.85 5.66 1stxB1 TRP 216 H -0.13 0.52 -0.08 -0.55 7.97 7.73 1stxB1 TRP 216 HA -0.18 0.06 0.46 -0.75 4.62 4.20 1stxB1 TRP 216 HB2 -0.51 0.07 0.08 -0.04 3.23 2.83 1stxB1 TRP 216 HB3 -0.23 -0.02 0.04 -0.04 3.23 2.98 1stxB1 TRP 216 HD1 -0.40 0.05 0.00 -0.04 7.22 6.84 1stxB1 TRP 216 HE1 0.39 0.29 0.01 -0.04 10.20 10.85 1stxB1 TRP 216 HE3 -0.81 0.07 0.00 -0.04 7.59 6.81 1stxB1 TRP 216 HZ2 0.03 0.02 -0.42 -0.04 7.44 7.03 1stxB1 TRP 216 HZ3 -1.98 0.02 -0.15 -0.04 7.13 4.98 1stxB1 TRP 216 HH2 -0.55 -0.12 -0.47 -0.04 7.19 6.01 1stxB1 ARG 217 H -0.02 0.38 -0.38 -0.55 8.46 7.88 1stxB1 ARG 217 HA 0.03 0.10 0.51 -0.75 4.34 4.23 1stxB1 ARG 217 HB2 0.02 0.10 0.17 -0.04 1.90 2.16 1stxB1 ARG 217 HB3 0.04 -0.08 0.06 -0.04 1.80 1.77 1stxB1 ARG 217 HG2 -0.02 0.02 0.05 -0.04 1.67 1.68 1stxB1 ARG 217 HG3 -0.05 -0.12 -0.02 -0.04 1.67 1.44 1stxB1 ARG 217 HD2 -0.01 0.01 -0.14 -0.04 3.22 3.05 1stxB1 ARG 217 HD3 0.03 -0.10 -0.02 -0.04 3.22 3.09 1stxB1 ASN 218 H -0.03 0.29 -0.40 -0.55 8.53 7.84 1stxB1 ASN 218 HA -0.03 0.19 0.83 -0.75 4.76 4.99 1stxB1 ASN 218 HB2 0.17 0.07 0.04 -0.04 2.88 3.12 1stxB1 ASN 218 HB3 -0.05 -0.08 0.10 -0.04 2.79 2.72 1stxB1 ASN 218 HD21 0.19 -0.09 -0.06 -0.04 7.03 7.03 1stxB1 ASN 218 HD22 0.21 0.54 0.08 -0.04 7.74 8.53 1stxB1 TYR 219 H -0.14 0.21 -0.26 -0.55 8.29 7.55 1stxB1 TYR 219 HA -0.96 -0.01 0.46 -0.75 4.56 3.29 1stxB1 TYR 219 HB2 -0.89 0.17 0.10 -0.04 3.06 2.40 1stxB1 TYR 219 HB3 -0.50 0.07 0.08 -0.04 2.98 2.59 1stxB1 TYR 219 HD2 -0.89 -0.02 -0.22 -0.04 7.15 5.97 1stxB1 TYR 219 HE2 -0.08 0.08 -0.04 -0.04 6.85 6.78 1stxB1 GLU 220 H -0.76 0.12 0.16 -0.55 8.60 7.57 1stxB1 GLU 220 HA -0.15 0.12 0.53 -0.75 4.29 4.04 1stxB1 GLU 220 HB2 -0.37 -0.02 -0.18 -0.04 2.09 1.47 1stxB1 GLU 220 HB3 -0.18 -0.20 -0.03 -0.04 1.99 1.53 1stxB1 GLU 220 HG2 -0.44 0.11 0.02 -0.04 2.34 1.99 1stxB1 GLU 220 HG3 -0.26 0.21 -0.13 -0.04 2.34 2.12 1stxB1 ARG 221 H 0.01 0.12 0.12 -0.55 8.46 8.16 1stxB1 ARG 221 HA 0.34 0.15 0.35 -0.75 4.34 4.44 1stxB1 ARG 221 HB2 0.04 -0.08 0.05 -0.04 1.90 1.87 1stxB1 ARG 221 HB3 0.09 -0.01 0.03 -0.04 1.80 1.88 1stxB1 ARG 221 HG2 0.18 0.04 0.01 -0.04 1.67 1.87 1stxB1 ARG 221 HG3 0.13 0.05 0.08 -0.04 1.67 1.89 1stxB1 ARG 221 HD2 0.02 -0.03 0.02 -0.04 3.22 3.18 1stxB1 ARG 221 HD3 0.01 -0.02 0.00 -0.04 3.22 3.17 1stxB1 THR 222 H -0.06 0.02 -0.20 -0.55 8.28 7.49 1stxB1 THR 222 HA 0.01 0.32 0.98 -0.75 4.39 4.95 1stxB1 THR 222 HB -0.02 -0.15 0.18 -0.04 4.32 4.29 1stxB1 THR 222 HG23 0.00 0.04 -0.12 -0.04 1.22 1.10 1stxB1 SER 223 H -0.03 0.17 0.16 -0.55 8.46 8.21 1stxB1 SER 223 HA -0.11 0.25 0.62 -0.75 4.49 4.49 1stxB1 SER 223 HB2 -0.02 0.08 0.06 -0.04 3.95 4.03 1stxB1 SER 223 HB3 -0.02 -0.02 0.13 -0.04 3.93 3.98 1stxB1 GLN 224 H -0.05 0.06 -0.00 -0.55 8.47 7.93 1stxB1 GLN 224 HA -0.05 0.15 0.44 -0.75 4.36 4.16 1stxB1 LEU 225 H -0.08 -0.05 -0.29 -0.55 8.37 7.40 1stxB1 LEU 225 HA -0.09 0.15 0.36 -0.75 4.35 4.01 1stxB1 LEU 225 HB2 -0.09 -0.18 0.02 -0.04 1.64 1.35 1stxB1 LEU 225 HB3 -0.15 0.07 -0.11 -0.04 1.64 1.42 1stxB1 LEU 225 HG -0.08 0.09 0.01 -0.04 1.64 1.61 1stxB1 LEU 225 HD13 -0.05 0.02 -0.02 -0.04 0.93 0.84 1stxB1 LEU 225 HD23 -0.04 -0.03 0.00 -0.04 0.89 0.78 1stxB1 ARG 226 H -0.19 0.12 -0.47 -0.55 8.46 7.36 1stxB1 ARG 226 HA -0.42 0.09 0.59 -0.75 4.34 3.85 1stxB1 ARG 226 HB2 -0.28 -0.04 0.12 -0.04 1.90 1.65 1stxB1 ARG 226 HB3 -0.44 0.08 0.03 -0.04 1.80 1.44 1stxB1 ARG 226 HG2 -0.74 -0.24 0.14 -0.04 1.67 0.80 1stxB1 ARG 226 HG3 -0.43 0.25 0.02 -0.04 1.67 1.47 1stxB1 ARG 226 HD2 -1.01 0.04 0.15 -0.04 3.22 2.36 1stxB1 ARG 226 HD3 -1.82 0.12 0.03 -0.04 3.22 1.51 1stxB1 ASN 227 H -0.13 0.20 -0.45 -0.55 8.53 7.60 1stxB1 ASN 227 HA -0.08 -0.04 0.29 -0.75 4.76 4.17 1stxB1 ASN 227 HB2 -0.06 -0.02 0.20 -0.04 2.88 2.96 1stxB1 ASN 227 HB3 -0.06 0.07 0.13 -0.04 2.79 2.88 1stxB1 ASN 227 HD21 -0.02 -0.04 -0.09 -0.04 7.03 6.84 1stxB1 ASN 227 HD22 -0.04 -0.02 0.00 -0.04 7.74 7.64 1stxB1 ASP 228 H -0.07 0.17 -0.24 -0.55 8.40 7.71 1stxB1 ASP 228 HA -0.03 0.23 0.99 -0.75 4.63 5.07 1stxB1 ASP 228 HB2 0.00 0.01 0.05 -0.04 2.71 2.73 1stxB1 ASP 228 HB3 -0.02 -0.08 -0.07 -0.04 2.70 2.50 1stxB1 LYS 229 H -0.15 0.49 -0.40 -0.55 8.42 7.80 1stxB1 LYS 229 HA -0.13 0.07 0.58 -0.75 4.32 4.09 1stxB1 LYS 229 HB2 -0.27 0.04 -0.06 -0.04 1.87 1.55 1stxB1 LYS 229 HB3 -0.53 -0.08 0.23 -0.04 1.79 1.37 1stxB1 LYS 229 HG2 -1.10 -0.02 -0.05 -0.04 1.46 0.25 1stxB1 LYS 229 HG3 -0.44 -0.02 0.04 -0.04 1.46 1.00 1stxB1 LYS 229 HD2 -0.30 -0.04 0.03 -0.04 1.69 1.35 1stxB1 LYS 229 HD3 -0.68 -0.01 0.08 -0.04 1.68 1.03 1stxB1 LYS 229 HE2 -0.82 -0.01 0.01 -0.04 2.99 2.13 1stxB1 LYS 229 HE3 -0.06 -0.04 -0.00 -0.04 2.99 2.84 1stxB1 TYR 230 H -0.51 0.37 0.23 -0.55 8.29 7.83 1stxB1 TYR 230 HA -0.12 0.02 0.40 -0.75 4.56 4.10 1stxB1 TYR 230 HB2 -0.03 -0.16 -0.07 -0.04 3.06 2.76 1stxB1 TYR 230 HB3 -0.13 0.25 -0.24 -0.04 2.98 2.82 1stxB1 TYR 230 HD2 -0.86 -0.00 -0.33 -0.04 7.15 5.91 1stxB1 TYR 230 HE2 -1.82 0.05 -0.11 -0.04 6.85 4.93 1stxB1 ASN 231 H 0.07 -0.02 0.20 -0.55 8.53 8.23 1stxB1 ASN 231 HA -0.18 0.24 0.90 -0.75 4.76 4.97 1stxB1 ASN 231 HB2 -0.00 -0.04 0.06 -0.04 2.88 2.86 1stxB1 ASN 231 HB3 -0.00 -0.02 0.07 -0.04 2.79 2.80 1stxB1 ASN 231 HD21 -0.12 0.04 -0.56 -0.04 7.03 6.35 1stxB1 ASN 231 HD22 -0.07 -0.08 -0.20 -0.04 7.74 7.35 1stxB1 ASN 232 H 0.19 0.06 0.23 -0.55 8.53 8.46 1stxB1 ASN 232 HA 0.22 0.35 0.66 -0.75 4.76 5.24 1stxB1 ASN 232 HB2 0.05 -0.05 0.15 -0.04 2.88 2.99 1stxB1 ASN 232 HB3 0.08 0.19 -0.19 -0.04 2.79 2.83 1stxB1 ASN 232 HD21 0.04 0.04 -0.02 -0.04 7.03 7.05 1stxB1 ASN 232 HD22 0.04 0.12 -0.08 -0.04 7.74 7.78 1stxB1 ILE 233 H -0.05 0.20 0.14 -0.55 8.25 7.99 1stxB1 ILE 233 HA 0.14 0.13 0.35 -0.75 4.18 4.06 1stxB1 ILE 233 HB -0.50 0.06 0.05 -0.04 1.89 1.45 1stxB1 ILE 233 HG12 -0.06 0.08 -0.08 -0.04 1.49 1.38 1stxB1 ILE 233 HG13 0.12 -0.09 0.07 -0.04 1.21 1.27 1stxB1 ILE 233 HG23 -0.13 0.02 0.00 -0.04 0.93 0.78 1stxB1 ILE 233 HD13 -0.22 0.02 -0.07 -0.04 0.88 0.57 1stxB1 SER 234 H 0.03 0.11 -0.07 -0.55 8.46 7.98 1stxB1 SER 234 HA 0.05 0.15 0.53 -0.75 4.49 4.46 1stxB1 SER 234 HB2 0.01 0.07 0.09 -0.04 3.95 4.09 1stxB1 SER 234 HB3 0.01 0.03 0.10 -0.04 3.93 4.03 1stxB1 GLU 235 H 0.09 0.04 -0.18 -0.55 8.60 8.01 1stxB1 GLU 235 HA 0.09 0.10 0.43 -0.75 4.29 4.15 1stxB1 GLU 235 HB2 0.15 -0.14 0.23 -0.04 2.09 2.28 1stxB1 GLU 235 HB3 0.12 0.20 0.16 -0.04 1.99 2.42 1stxB1 GLU 235 HG2 0.06 0.08 0.05 -0.04 2.34 2.49 1stxB1 GLU 235 HG3 0.06 -0.10 0.07 -0.04 2.34 2.33 1stxB1 TYR 236 H 0.20 0.35 -0.12 -0.55 8.29 8.18 1stxB1 TYR 236 HA -0.34 0.12 0.48 -0.75 4.56 4.07 1stxB1 TYR 236 HB2 -0.96 0.04 0.01 -0.04 3.06 2.10 1stxB1 TYR 236 HB3 0.04 -0.02 0.14 -0.04 2.98 3.10 1stxB1 TYR 236 HD2 -0.54 0.05 -0.08 -0.04 7.15 6.54 1stxB1 TYR 236 HE2 0.22 0.01 -0.12 -0.04 6.85 6.91 1stxB1 ARG 237 H 0.14 0.59 -0.12 -0.55 8.46 8.52 1stxB1 ARG 237 HA -0.18 0.01 0.41 -0.75 4.34 3.83 1stxB1 ARG 237 HB2 0.06 0.08 0.24 -0.04 1.90 2.24 1stxB1 ARG 237 HB3 0.03 -0.03 0.07 -0.04 1.80 1.83 1stxB1 ARG 237 HG2 0.10 -0.03 0.05 -0.04 1.67 1.75 1stxB1 ARG 237 HG3 0.27 -0.03 0.03 -0.04 1.67 1.90 1stxB1 ARG 237 HD2 0.08 -0.01 -0.08 -0.04 3.22 3.17 1stxB1 ARG 237 HD3 0.06 -0.00 0.01 -0.04 3.22 3.25 1stxB1 ASN 238 H 0.05 0.45 -0.15 -0.55 8.53 8.34 1stxB1 ASN 238 HA 0.02 0.01 0.45 -0.75 4.76 4.48 1stxB1 ASN 238 HB2 0.09 0.11 0.16 -0.04 2.88 3.21 1stxB1 ASN 238 HB3 0.06 -0.01 0.01 -0.04 2.79 2.80 1stxB1 ASN 238 HD21 0.00 -0.06 -0.05 -0.04 7.03 6.88 1stxB1 ASN 238 HD22 0.03 0.01 -0.00 -0.04 7.74 7.74 1stxB1 TRP 239 H 0.21 0.53 -0.16 -0.55 7.97 8.00 1stxB1 TRP 239 HA -0.01 0.10 0.37 -0.75 4.62 4.33 1stxB1 TRP 239 HB2 0.04 0.19 0.17 -0.04 3.23 3.59 1stxB1 TRP 239 HB3 -0.22 0.08 0.23 -0.04 3.23 3.28 1stxB1 TRP 239 HD1 0.05 0.09 0.00 -0.04 7.22 7.32 1stxB1 TRP 239 HE1 0.04 0.03 -0.34 -0.04 10.20 9.90 1stxB1 TRP 239 HE3 -0.37 0.02 -0.06 -0.04 7.59 7.14 1stxB1 TRP 239 HZ2 0.06 0.07 -0.06 -0.04 7.44 7.47 1stxB1 TRP 239 HZ3 0.22 -0.02 -0.09 -0.04 7.13 7.20 1stxB1 TRP 239 HH2 0.12 0.02 -0.03 -0.04 7.19 7.25 1stxB1 ILE 240 H -0.15 0.65 -0.13 -0.55 8.25 8.06 1stxB1 ILE 240 HA -0.53 -0.02 0.44 -0.75 4.18 3.32 1stxB1 ILE 240 HB -0.23 0.15 0.18 -0.04 1.89 1.94 1stxB1 ILE 240 HG12 -0.81 0.24 0.06 -0.04 1.49 0.94 1stxB1 ILE 240 HG13 -0.81 -0.11 -0.03 -0.04 1.21 0.22 1stxB1 ILE 240 HG23 -0.14 -0.02 -0.15 -0.04 0.93 0.58 1stxB1 ILE 240 HD13 -0.23 -0.02 -0.02 -0.04 0.88 0.56 1stxB1 TYR 241 H 0.02 0.50 -0.17 -0.55 8.29 8.09 1stxB1 TYR 241 HA -0.11 -0.03 0.38 -0.75 4.56 4.05 1stxB1 TYR 241 HB2 -0.06 0.00 0.18 -0.04 3.06 3.13 1stxB1 TYR 241 HB3 -0.06 0.16 0.25 -0.04 2.98 3.29 1stxB1 TYR 241 HD2 -0.04 0.03 -0.12 -0.04 7.15 6.97 1stxB1 TYR 241 HE2 -0.02 -0.03 -0.02 -0.04 6.85 6.74 1stxB1 ARG 242 H 0.02 0.59 -0.14 -0.55 8.46 8.38 1stxB1 ARG 242 HA -0.09 0.15 0.84 -0.75 4.34 4.49 1stxB1 ARG 242 HB2 0.02 -0.07 0.17 -0.04 1.90 1.98 1stxB1 ARG 242 HB3 0.14 -0.08 0.04 -0.04 1.80 1.86 1stxB1 GLY 243 H -0.26 0.44 -0.47 -0.55 8.43 7.60 1stxB1 GLY 243 HA2 -0.25 -0.01 0.28 -0.51 4.01 3.52 1stxB1 GLY 243 HA3 -0.19 0.06 0.61 -0.51 4.01 3.98 1stxB1 ARG 244 H -0.69 0.45 0.12 -0.55 8.46 7.79 1stxB1 ARG 244 HA -2.52 0.01 0.19 -0.75 4.34 1.27 1stxB1 ARG 244 HB2 -0.46 0.14 0.04 -0.04 1.90 1.58 1stxB1 ARG 244 HB3 -0.97 -0.04 0.13 -0.04 1.80 0.89 1stxB1 ARG 244 HG2 -1.26 -0.03 -0.04 -0.04 1.67 0.30 1stxB1 ARG 244 HG3 -0.61 -0.03 -0.13 -0.04 1.67 0.86 1stxB1 ARG 244 HD2 -0.24 -0.04 -0.04 -0.04 3.22 2.85 1stxB1 ARG 244 HD3 -0.25 0.02 -0.06 -0.04 3.22 2.89 1stxB1 LYS 245 H -0.40 0.42 -0.25 -0.55 8.42 7.63 1stxB1 LYS 245 HA 0.30 0.10 0.19 -0.75 4.32 4.16 1stxB1 LYS 245 HB2 0.05 -0.07 0.05 -0.04 1.87 1.86 1stxB1 LYS 245 HB3 0.02 0.16 0.03 -0.04 1.79 1.95 1stxB1 LYS 245 HG2 -0.09 0.15 -0.27 -0.04 1.46 1.21 1stxB1 LYS 245 HG3 -0.09 0.02 -0.27 -0.04 1.46 1.08 1stxB1 LYS 245 HD2 -0.00 -0.06 0.00 -0.04 1.69 1.59 1stxB1 LYS 245 HD3 -0.01 -0.07 -0.01 -0.04 1.68 1.56 1stxB1 LYS 245 HE2 -0.06 0.28 0.09 -0.04 2.99 3.27 1stxB1 LYS 245 HE3 -0.03 -0.11 0.02 -0.04 2.99 2.83