============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. HIS 1 0.900 7.828 -26.511 54.404 -99.200 -91.000 HIS 19 0.900 1.811 -3.476 39.947 -99.200 -91.000 TYR 20 0.840 6.347 -6.912 34.120 -99.200 -91.000 HIS 30 0.900 5.132 2.760 37.962 -99.200 -91.000 TYR 33 0.840 7.618 -4.134 38.456 -99.200 -91.000 TRP 34 1.040 10.856 -1.501 40.859 -99.200 -91.000 TRP6 34 1.020 12.392 -3.109 40.076 -99.200 -91.000 HIS 36 0.900 3.430 -7.630 45.008 -99.200 -91.000 TYR 44 0.840 12.331 -17.760 41.378 -99.200 -91.000 TYR 45 0.840 18.620 -16.798 50.265 -99.200 -91.000 PHE 52 1.000 11.542 -27.513 47.009 -99.200 -91.000 HIS 54 0.900 10.851 -28.282 38.937 -99.200 -91.000 HIS 57 0.900 8.111 -29.335 35.991 -99.200 -91.000 TYR 84 0.840 3.387 8.204 47.957 -99.200 -91.000 TYR 88 0.840 11.305 16.747 42.444 -99.200 -91.000 TRP 93 1.040 6.974 9.559 38.957 -99.200 -91.000 TRP6 93 1.020 9.246 10.146 38.905 -99.200 -91.000 TYR 103 0.840 18.268 2.884 40.418 -99.200 -91.000 HIS 114 0.900 10.120 13.481 30.424 -99.200 -91.000 TYR 116 0.840 18.651 14.866 24.943 -99.200 -91.000 PHE 122 1.000 34.510 9.516 19.833 -99.200 -91.000 HIS 129 0.900 23.598 7.016 17.731 -99.200 -91.000 TYR 130 0.840 28.714 8.589 23.987 -99.200 -91.000 TRP 133 1.040 19.412 9.824 31.125 -99.200 -91.000 TRP6 133 1.020 17.825 8.195 30.557 -99.200 -91.000 HIS 135 0.900 12.368 16.660 33.632 -99.200 -91.000 TYR 137 0.840 13.086 12.896 38.748 -99.200 -91.000 TYR 153 0.840 35.527 18.824 22.205 -99.200 -91.000 TYR 154 0.840 36.145 19.858 27.758 -99.200 -91.000 TYR 157 0.840 27.746 19.714 32.201 -99.200 -91.000 TYR 158 0.840 24.627 14.436 38.066 -99.200 -91.000 HIS 160 0.900 22.584 16.862 44.052 -99.200 -91.000 TYR 166 0.840 31.934 16.914 32.442 -99.200 -91.000 PHE 167 1.000 25.134 11.902 32.538 -99.200 -91.000 PHE 170 1.000 30.603 13.295 24.659 -99.200 -91.000 TYR 177 0.840 35.308 2.423 20.861 -99.200 -91.000 TRP 183 1.040 34.971 14.891 21.161 -99.200 -91.000 TRP6 183 1.020 36.903 14.288 22.371 -99.200 -91.000 HIS 186 0.900 26.847 16.429 14.808 -99.200 -91.000 PHE 199 1.000 48.970 23.645 19.803 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dtoA1 HIS 0 HA 0.05 0.01 0.20 -0.75 4.63 4.13 1dtoA1 HIS 0 HB2 0.15 -0.11 0.10 -0.04 3.26 3.36 1dtoA1 HIS 0 HB3 0.12 0.06 -0.06 -0.04 3.20 3.28 1dtoA1 HIS 0 HD2 0.05 -0.01 0.06 -0.04 6.97 7.02 1dtoA1 HIS 0 HE1 0.01 0.03 0.02 -0.04 7.75 7.76 1dtoA1 MET 1 H 0.22 0.23 0.10 -0.55 8.47 8.48 1dtoA1 MET 1 HA -0.11 0.07 0.44 -0.75 4.52 4.17 1dtoA1 MET 1 HB2 0.04 0.06 0.21 -0.04 2.15 2.42 1dtoA1 MET 1 HB3 -0.05 -0.05 0.14 -0.04 2.03 2.03 1dtoA1 MET 1 HG2 -0.20 -0.02 0.01 -0.04 2.63 2.38 1dtoA1 MET 1 HG3 -0.55 0.02 0.11 -0.04 2.56 2.09 1dtoA1 MET 1 HE3 -0.18 0.00 0.03 -0.04 2.10 1.91 1dtoA1 GLU 2 H -0.02 0.16 -0.11 -0.55 8.60 8.08 1dtoA1 GLU 2 HA -0.04 0.04 0.35 -0.75 4.29 3.89 1dtoA1 GLU 2 HB2 -0.03 0.05 -0.08 -0.04 2.09 1.99 1dtoA1 GLU 2 HB3 -0.03 0.03 0.04 -0.04 1.99 2.00 1dtoA1 GLU 2 HG2 -0.02 0.01 0.06 -0.04 2.34 2.34 1dtoA1 GLU 2 HG3 -0.02 -0.05 0.09 -0.04 2.34 2.31 1dtoA1 THR 3 H -0.03 0.11 -0.25 -0.55 8.28 7.56 1dtoA1 THR 3 HA -0.02 0.01 0.46 -0.75 4.39 4.08 1dtoA1 THR 3 HB 0.01 0.06 0.14 -0.04 4.32 4.48 1dtoA1 THR 3 HG23 -0.00 -0.01 -0.05 -0.04 1.22 1.12 1dtoA1 LEU 4 H 0.05 1.26 0.02 -0.55 8.37 9.15 1dtoA1 LEU 4 HA 0.01 -0.01 0.41 -0.75 4.35 4.01 1dtoA1 LEU 4 HB2 0.04 0.09 0.11 -0.04 1.64 1.84 1dtoA1 LEU 4 HB3 0.03 -0.05 -0.01 -0.04 1.64 1.57 1dtoA1 LEU 4 HG 0.15 0.02 -0.04 -0.04 1.64 1.73 1dtoA1 LEU 4 HD13 0.28 -0.01 -0.12 -0.04 0.93 1.04 1dtoA1 LEU 4 HD23 0.07 -0.00 0.01 -0.04 0.89 0.92 1dtoA1 CYS 5 H -0.04 0.71 0.00 -0.55 8.50 8.63 1dtoA1 CYS 5 HA -0.05 -0.02 0.42 -0.75 4.58 4.18 1dtoA1 CYS 5 HB2 -0.04 0.08 0.18 -0.04 2.97 3.15 1dtoA1 CYS 5 HB3 -0.03 -0.04 0.02 -0.04 2.97 2.87 1dtoA1 GLN 6 H -0.02 0.77 -0.04 -0.55 8.47 8.63 1dtoA1 GLN 6 HA -0.02 0.00 0.42 -0.75 4.36 4.01 1dtoA1 GLN 6 HB2 -0.02 0.13 0.15 -0.04 2.15 2.37 1dtoA1 GLN 6 HB3 -0.02 -0.04 -0.07 -0.04 2.02 1.85 1dtoA1 GLN 6 HG2 -0.02 -0.03 0.02 -0.04 2.40 2.33 1dtoA1 GLN 6 HG3 -0.02 -0.03 0.04 -0.04 2.39 2.34 1dtoA1 GLN 6 HE21 -0.02 -0.03 -0.07 -0.04 6.97 6.81 1dtoA1 GLN 6 HE22 -0.02 -0.02 -0.03 -0.04 7.69 7.58 1dtoA1 ARG 7 H -0.02 0.64 -0.03 -0.55 8.46 8.51 1dtoA1 ARG 7 HA -0.01 0.01 0.60 -0.75 4.34 4.18 1dtoA1 ARG 7 HB2 -0.02 0.09 0.17 -0.04 1.90 2.10 1dtoA1 ARG 7 HB3 -0.02 -0.06 -0.04 -0.04 1.80 1.64 1dtoA1 ARG 7 HG2 -0.01 0.12 0.10 -0.04 1.67 1.84 1dtoA1 ARG 7 HG3 -0.00 -0.04 -0.01 -0.04 1.67 1.58 1dtoA1 ARG 7 HD2 -0.01 -0.04 0.07 -0.04 3.22 3.21 1dtoA1 ARG 7 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17 1dtoA1 LEU 8 H -0.05 0.79 -0.03 -0.55 8.37 8.53 1dtoA1 LEU 8 HA -0.09 -0.01 0.54 -0.75 4.35 4.04 1dtoA1 LEU 8 HB2 -0.15 0.03 0.11 -0.04 1.64 1.59 1dtoA1 LEU 8 HB3 -0.08 0.09 0.16 -0.04 1.64 1.76 1dtoA1 LEU 8 HG -0.09 -0.04 -0.15 -0.04 1.64 1.32 1dtoA1 LEU 8 HD13 -0.37 -0.02 0.05 -0.04 0.93 0.55 1dtoA1 LEU 8 HD23 -0.14 0.00 -0.05 -0.04 0.89 0.66 1dtoA1 ASN 9 H -0.03 0.68 -0.05 -0.55 8.53 8.58 1dtoA1 ASN 9 HA -0.02 -0.01 0.38 -0.75 4.76 4.36 1dtoA1 ASN 9 HB2 -0.02 0.13 0.23 -0.04 2.88 3.18 1dtoA1 ASN 9 HB3 -0.02 -0.05 -0.01 -0.04 2.79 2.68 1dtoA1 ASN 9 HD21 -0.00 -0.04 -0.02 -0.04 7.03 6.93 1dtoA1 ASN 9 HD22 -0.01 -0.01 -0.01 -0.04 7.74 7.67 1dtoA1 VAL 10 H -0.02 0.58 -0.16 -0.55 8.24 8.09 1dtoA1 VAL 10 HA -0.03 0.01 0.38 -0.75 4.13 3.73 1dtoA1 VAL 10 HB -0.01 0.10 0.20 -0.04 2.12 2.37 1dtoA1 VAL 10 HG13 -0.00 -0.02 -0.09 -0.04 0.97 0.81 1dtoA1 VAL 10 HG23 -0.02 0.02 0.06 -0.04 0.95 0.97 1dtoA1 CYS 11 H -0.01 0.69 -0.10 -0.55 8.50 8.53 1dtoA1 CYS 11 HA 0.08 -0.02 0.49 -0.75 4.58 4.38 1dtoA1 CYS 11 HB2 0.02 0.06 0.13 -0.04 2.97 3.14 1dtoA1 CYS 11 HB3 -0.03 0.04 0.23 -0.04 2.97 3.17 1dtoA1 GLN 12 H -0.03 0.96 -0.00 -0.55 8.47 8.86 1dtoA1 GLN 12 HA -0.02 -0.04 0.27 -0.75 4.36 3.81 1dtoA1 GLN 12 HB2 -0.01 0.11 0.11 -0.04 2.15 2.32 1dtoA1 GLN 12 HB3 0.02 -0.07 0.07 -0.04 2.02 1.99 1dtoA1 GLN 12 HG2 0.01 -0.07 0.02 -0.04 2.40 2.31 1dtoA1 GLN 12 HG3 -0.04 0.14 0.07 -0.04 2.39 2.52 1dtoA1 GLN 12 HE21 0.15 0.01 -0.02 -0.04 6.97 7.07 1dtoA1 GLN 12 HE22 0.09 -0.02 -0.01 -0.04 7.69 7.71 1dtoA1 ASP 13 H -0.04 0.49 -0.29 -0.55 8.40 8.01 1dtoA1 ASP 13 HA -0.03 0.00 0.46 -0.75 4.63 4.30 1dtoA1 ASP 13 HB2 -0.05 0.14 0.21 -0.04 2.71 2.96 1dtoA1 ASP 13 HB3 -0.06 -0.07 0.06 -0.04 2.70 2.59 1dtoA1 LYS 14 H -0.13 0.53 -0.07 -0.55 8.42 8.19 1dtoA1 LYS 14 HA -0.24 -0.01 0.39 -0.75 4.32 3.71 1dtoA1 LYS 14 HB2 -0.36 0.20 0.24 -0.04 1.87 1.91 1dtoA1 LYS 14 HB3 -0.64 -0.02 0.01 -0.04 1.79 1.10 1dtoA1 LYS 14 HG2 -0.24 -0.01 0.04 -0.04 1.46 1.21 1dtoA1 LYS 14 HG3 -0.49 -0.00 0.03 -0.04 1.46 0.95 1dtoA1 LYS 14 HD2 -0.38 -0.01 -0.03 -0.04 1.69 1.23 1dtoA1 LYS 14 HD3 -0.38 -0.04 0.06 -0.04 1.68 1.28 1dtoA1 LYS 14 HE2 -0.16 -0.00 -0.01 -0.04 2.99 2.77 1dtoA1 LYS 14 HE3 -0.13 0.02 -0.01 -0.04 2.99 2.83 1dtoA1 ILE 15 H -0.13 0.49 -0.11 -0.55 8.25 7.95 1dtoA1 ILE 15 HA -0.06 -0.01 0.45 -0.75 4.18 3.81 1dtoA1 ILE 15 HB -0.09 0.13 0.14 -0.04 1.89 2.03 1dtoA1 ILE 15 HG12 -0.30 -0.02 -0.01 -0.04 1.49 1.12 1dtoA1 ILE 15 HG13 -0.09 0.05 0.03 -0.04 1.21 1.16 1dtoA1 ILE 15 HG23 -0.26 -0.02 -0.09 -0.04 0.93 0.53 1dtoA1 ILE 15 HD13 -0.08 0.01 -0.21 -0.04 0.88 0.56 1dtoA1 LEU 16 H -0.07 0.56 -0.08 -0.55 8.37 8.23 1dtoA1 LEU 16 HA 0.15 -0.03 0.51 -0.75 4.35 4.23 1dtoA1 LEU 16 HB2 0.00 0.13 0.21 -0.04 1.64 1.94 1dtoA1 LEU 16 HB3 0.06 -0.05 0.06 -0.04 1.64 1.66 1dtoA1 LEU 16 HG 0.12 -0.04 0.08 -0.04 1.64 1.76 1dtoA1 LEU 16 HD13 0.04 0.04 -0.02 -0.04 0.93 0.95 1dtoA1 LEU 16 HD23 0.17 -0.02 0.03 -0.04 0.89 1.03 1dtoA1 THR 17 H -0.11 0.68 -0.07 -0.55 8.28 8.24 1dtoA1 THR 17 HA -0.06 -0.02 0.49 -0.75 4.39 4.05 1dtoA1 THR 17 HB -0.26 0.13 0.13 -0.04 4.32 4.29 1dtoA1 THR 17 HG23 -0.17 -0.03 -0.08 -0.04 1.22 0.90 1dtoA1 HIS 18 H -0.16 0.58 -0.12 -0.55 8.41 8.16 1dtoA1 HIS 18 HA -0.07 -0.03 0.66 -0.75 4.63 4.44 1dtoA1 HIS 18 HB2 -0.17 0.18 0.22 -0.04 3.26 3.45 1dtoA1 HIS 18 HB3 -0.20 -0.08 0.01 -0.04 3.20 2.87 1dtoA1 HIS 18 HD2 -0.08 0.01 -0.13 -0.04 6.97 6.74 1dtoA1 HIS 18 HE1 -0.03 -0.08 0.06 -0.04 7.75 7.66 1dtoA1 TYR 19 H -0.10 0.50 -0.07 -0.55 8.29 8.07 1dtoA1 TYR 19 HA -0.06 -0.05 0.39 -0.75 4.56 4.09 1dtoA1 TYR 19 HB2 0.00 0.14 0.26 -0.04 3.06 3.42 1dtoA1 TYR 19 HB3 -0.01 -0.04 0.04 -0.04 2.98 2.92 1dtoA1 TYR 19 HD2 -0.07 -0.04 -0.02 -0.04 7.15 6.98 1dtoA1 TYR 19 HE2 -0.05 -0.03 -0.05 -0.04 6.85 6.67 1dtoA1 GLU 20 H 0.09 0.67 0.03 -0.55 8.60 8.84 1dtoA1 GLU 20 HA 0.05 -0.00 0.49 -0.75 4.29 4.07 1dtoA1 GLU 20 HB2 0.01 0.06 0.21 -0.04 2.09 2.32 1dtoA1 GLU 20 HB3 0.01 -0.04 0.03 -0.04 1.99 1.95 1dtoA1 GLU 20 HG2 0.03 -0.04 0.05 -0.04 2.34 2.34 1dtoA1 GLU 20 HG3 0.06 0.05 0.07 -0.04 2.34 2.48 1dtoA1 ASN 21 H 0.01 0.51 -0.13 -0.55 8.53 8.38 1dtoA1 ASN 21 HA 0.01 0.01 0.25 -0.75 4.76 4.28 1dtoA1 ASN 21 HB2 0.02 0.00 0.15 -0.04 2.88 3.01 1dtoA1 ASN 21 HB3 0.01 -0.11 0.03 -0.04 2.79 2.67 1dtoA1 ASN 21 HD21 -0.10 -0.06 -0.01 -0.04 7.03 6.82 1dtoA1 ASN 21 HD22 -0.08 -0.09 0.00 -0.04 7.74 7.54 1dtoA1 ASP 22 H 0.07 0.50 -0.06 -0.55 8.40 8.35 1dtoA1 ASP 22 HA 0.08 -0.07 0.32 -0.75 4.63 4.21 1dtoA1 ASP 22 HB2 0.04 0.19 -0.39 -0.04 2.71 2.51 1dtoA1 ASP 22 HB3 0.04 0.02 0.16 -0.04 2.70 2.88 1dtoA1 SER 23 H 0.09 0.04 -0.03 -0.55 8.46 8.01 1dtoA1 SER 23 HA 0.04 0.11 0.24 -0.75 4.49 4.12 1dtoA1 SER 23 HB2 0.01 0.07 0.06 -0.04 3.95 4.06 1dtoA1 SER 23 HB3 -0.04 0.02 0.08 -0.04 3.93 3.94 1dtoA1 THR 24 H 0.05 0.09 0.22 -0.55 8.28 8.09 1dtoA1 THR 24 HA 0.24 0.58 0.98 -0.75 4.39 5.44 1dtoA1 THR 24 HB 0.10 -0.15 0.21 -0.04 4.32 4.44 1dtoA1 THR 24 HG23 0.08 0.02 -0.09 -0.04 1.22 1.19 1dtoA1 ASP 25 H -0.03 -0.01 0.05 -0.55 8.40 7.86 1dtoA1 ASP 25 HA 0.12 0.26 0.79 -0.75 4.63 5.05 1dtoA1 ASP 25 HB2 -0.03 -0.07 0.17 -0.04 2.71 2.74 1dtoA1 ASP 25 HB3 0.04 -0.01 0.07 -0.04 2.70 2.75 1dtoA1 LEU 26 H 0.22 0.39 0.20 -0.55 8.37 8.64 1dtoA1 LEU 26 HA 0.09 0.04 0.36 -0.75 4.35 4.09 1dtoA1 LEU 26 HB2 0.04 0.19 0.14 -0.04 1.64 1.96 1dtoA1 LEU 26 HB3 0.15 0.01 0.16 -0.04 1.64 1.92 1dtoA1 LEU 26 HG -0.03 -0.05 -0.16 -0.04 1.64 1.36 1dtoA1 LEU 26 HD13 -0.62 -0.02 -0.01 -0.04 0.93 0.23 1dtoA1 LEU 26 HD23 -0.23 0.03 -0.11 -0.04 0.89 0.54 1dtoA1 ARG 27 H 0.09 0.16 -0.12 -0.55 8.46 8.04 1dtoA1 ARG 27 HA -0.14 0.08 0.45 -0.75 4.34 3.98 1dtoA1 ARG 27 HB2 0.01 -0.05 0.01 -0.04 1.90 1.83 1dtoA1 ARG 27 HB3 -0.05 0.02 -0.10 -0.04 1.80 1.63 1dtoA1 ARG 27 HG2 -0.22 0.03 0.03 -0.04 1.67 1.47 1dtoA1 ARG 27 HG3 0.14 0.02 0.05 -0.04 1.67 1.84 1dtoA1 ARG 27 HD2 0.12 -0.02 0.01 -0.04 3.22 3.29 1dtoA1 ARG 27 HD3 0.04 -0.00 -0.01 -0.04 3.22 3.20 1dtoA1 ASP 28 H -0.11 0.24 -0.25 -0.55 8.40 7.73 1dtoA1 ASP 28 HA 0.02 0.06 0.58 -0.75 4.63 4.53 1dtoA1 ASP 28 HB2 -0.29 0.13 0.04 -0.04 2.71 2.54 1dtoA1 ASP 28 HB3 0.04 -0.01 0.01 -0.04 2.70 2.70 1dtoA1 HIS 29 H -0.26 0.38 -0.18 -0.55 8.41 7.80 1dtoA1 HIS 29 HA -0.08 0.02 0.55 -0.75 4.63 4.36 1dtoA1 HIS 29 HB2 -0.00 0.15 0.09 -0.04 3.26 3.46 1dtoA1 HIS 29 HB3 0.11 -0.00 -0.04 -0.04 3.20 3.23 1dtoA1 HIS 29 HD2 0.16 -0.04 -0.35 -0.04 6.97 6.70 1dtoA1 HIS 29 HE1 -0.01 -0.03 -0.15 -0.04 7.75 7.52 1dtoA1 ILE 30 H 0.03 0.52 -0.09 -0.55 8.25 8.16 1dtoA1 ILE 30 HA 0.09 0.04 0.51 -0.75 4.18 4.05 1dtoA1 ILE 30 HB -0.08 0.18 0.15 -0.04 1.89 2.10 1dtoA1 ILE 30 HG12 -0.05 -0.01 -0.09 -0.04 1.49 1.30 1dtoA1 ILE 30 HG13 -0.03 0.07 -0.03 -0.04 1.21 1.17 1dtoA1 ILE 30 HG23 -0.08 -0.01 -0.08 -0.04 0.93 0.72 1dtoA1 ILE 30 HD13 -0.18 0.01 -0.17 -0.04 0.88 0.50 1dtoA1 ASP 31 H -0.02 0.37 -0.24 -0.55 8.40 7.96 1dtoA1 ASP 31 HA 0.05 0.01 0.35 -0.75 4.63 4.28 1dtoA1 ASP 31 HB2 0.07 0.05 0.13 -0.04 2.71 2.91 1dtoA1 ASP 31 HB3 0.07 0.13 0.13 -0.04 2.70 2.98 1dtoA1 TYR 32 H -0.22 0.49 -0.15 -0.55 8.29 7.85 1dtoA1 TYR 32 HA -0.26 0.01 0.54 -0.75 4.56 4.10 1dtoA1 TYR 32 HB2 -0.89 0.01 0.13 -0.04 3.06 2.27 1dtoA1 TYR 32 HB3 -0.39 0.14 0.21 -0.04 2.98 2.90 1dtoA1 TYR 32 HD2 -0.83 0.05 0.01 -0.04 7.15 6.35 1dtoA1 TYR 32 HE2 -1.22 0.01 -0.02 -0.04 6.85 5.57 1dtoA1 TRP 33 H 0.10 0.60 -0.08 -0.55 7.97 8.04 1dtoA1 TRP 33 HA -0.34 -0.02 0.58 -0.75 4.62 4.10 1dtoA1 TRP 33 HB2 -0.07 0.13 0.12 -0.04 3.23 3.37 1dtoA1 TRP 33 HB3 -0.12 0.01 0.06 -0.04 3.23 3.14 1dtoA1 TRP 33 HD1 0.06 0.09 -0.04 -0.04 7.22 7.29 1dtoA1 TRP 33 HE1 0.05 0.37 0.08 -0.04 10.20 10.66 1dtoA1 TRP 33 HE3 -0.15 -0.08 0.14 -0.04 7.59 7.45 1dtoA1 TRP 33 HZ2 0.09 -0.07 0.11 -0.04 7.44 7.53 1dtoA1 TRP 33 HZ3 -0.06 -0.01 -0.02 -0.04 7.13 6.99 1dtoA1 TRP 33 HH2 0.04 -0.09 0.02 -0.04 7.19 7.12 1dtoA1 LYS 34 H 0.05 0.58 -0.16 -0.55 8.42 8.33 1dtoA1 LYS 34 HA -0.03 0.02 0.61 -0.75 4.32 4.16 1dtoA1 LYS 34 HB2 -0.10 0.11 0.14 -0.04 1.87 1.99 1dtoA1 LYS 34 HB3 -0.15 -0.07 0.03 -0.04 1.79 1.57 1dtoA1 LYS 34 HG2 -0.03 -0.06 0.03 -0.04 1.46 1.36 1dtoA1 LYS 34 HG3 -0.01 0.37 0.07 -0.04 1.46 1.85 1dtoA1 LYS 34 HD2 -0.06 -0.02 -0.02 -0.04 1.69 1.54 1dtoA1 LYS 34 HD3 -0.06 -0.03 -0.02 -0.04 1.68 1.53 1dtoA1 LYS 34 HE2 -0.05 0.01 -0.06 -0.04 2.99 2.84 1dtoA1 LYS 34 HE3 -0.04 -0.02 -0.20 -0.04 2.99 2.68 1dtoA1 HIS 35 H -0.02 0.63 -0.08 -0.55 8.41 8.40 1dtoA1 HIS 35 HA -0.07 -0.01 0.64 -0.75 4.63 4.44 1dtoA1 HIS 35 HB2 -0.14 0.13 0.20 -0.04 3.26 3.42 1dtoA1 HIS 35 HB3 -0.11 -0.04 0.07 -0.04 3.20 3.08 1dtoA1 HIS 35 HD2 -0.04 -0.05 0.08 -0.04 6.97 6.91 1dtoA1 HIS 35 HE1 0.02 -0.03 -0.01 -0.04 7.75 7.68 1dtoA1 MET 36 H -0.28 0.59 -0.05 -0.55 8.47 8.17 1dtoA1 MET 36 HA -0.15 -0.01 0.47 -0.75 4.52 4.07 1dtoA1 MET 36 HB2 -0.08 0.12 0.24 -0.04 2.15 2.38 1dtoA1 MET 36 HB3 -0.03 -0.05 0.05 -0.04 2.03 1.95 1dtoA1 MET 36 HG2 -1.27 0.16 0.04 -0.04 2.63 1.52 1dtoA1 MET 36 HG3 -1.88 -0.03 -0.01 -0.04 2.56 0.60 1dtoA1 MET 36 HE3 -0.14 -0.01 0.00 -0.04 2.10 1.92 1dtoA1 ARG 37 H 0.01 0.56 -0.22 -0.55 8.46 8.25 1dtoA1 ARG 37 HA 0.04 -0.01 0.50 -0.75 4.34 4.10 1dtoA1 ARG 37 HB2 0.03 0.06 0.11 -0.04 1.90 2.06 1dtoA1 ARG 37 HB3 -0.03 0.19 0.21 -0.04 1.80 2.13 1dtoA1 ARG 37 HG2 -0.03 -0.04 -0.18 -0.04 1.67 1.37 1dtoA1 ARG 37 HG3 -0.01 -0.03 0.06 -0.04 1.67 1.64 1dtoA1 ARG 37 HD2 -0.03 0.00 -0.04 -0.04 3.22 3.11 1dtoA1 ARG 37 HD3 -0.04 0.02 0.01 -0.04 3.22 3.17 1dtoA1 LEU 38 H -0.07 0.61 -0.05 -0.55 8.37 8.30 1dtoA1 LEU 38 HA -0.04 -0.02 0.53 -0.75 4.35 4.06 1dtoA1 LEU 38 HB2 -0.12 0.03 0.13 -0.04 1.64 1.63 1dtoA1 LEU 38 HB3 -0.11 0.09 0.22 -0.04 1.64 1.80 1dtoA1 LEU 38 HG -0.04 -0.03 -0.31 -0.04 1.64 1.23 1dtoA1 LEU 38 HD13 -0.04 -0.02 0.03 -0.04 0.93 0.86 1dtoA1 LEU 38 HD23 -0.03 0.00 -0.00 -0.04 0.89 0.82 1dtoA1 GLU 39 H -0.02 0.70 -0.13 -0.55 8.60 8.61 1dtoA1 GLU 39 HA -0.07 -0.04 0.48 -0.75 4.29 3.91 1dtoA1 GLU 39 HB2 -0.02 0.05 0.11 -0.04 2.09 2.19 1dtoA1 GLU 39 HB3 0.04 0.15 0.09 -0.04 1.99 2.23 1dtoA1 GLU 39 HG2 0.02 -0.06 -0.09 -0.04 2.34 2.17 1dtoA1 GLU 39 HG3 -0.14 -0.04 0.06 -0.04 2.34 2.18 1dtoA1 CYS 40 H 0.06 0.43 -0.27 -0.55 8.50 8.17 1dtoA1 CYS 40 HA 0.21 -0.01 0.50 -0.75 4.58 4.53 1dtoA1 CYS 40 HB2 0.05 0.17 0.16 -0.04 2.97 3.32 1dtoA1 CYS 40 HB3 0.10 0.05 0.09 -0.04 2.97 3.16 1dtoA1 ALA 41 H 0.03 0.42 -0.13 -0.55 8.40 8.17 1dtoA1 ALA 41 HA 0.06 0.01 0.39 -0.75 4.34 4.04 1dtoA1 ALA 41 HB3 -0.01 0.04 0.12 -0.04 1.41 1.52 1dtoA1 ILE 42 H 0.00 0.51 -0.18 -0.55 8.25 8.04 1dtoA1 ILE 42 HA 0.02 0.01 0.41 -0.75 4.18 3.86 1dtoA1 ILE 42 HB -0.16 0.13 0.18 -0.04 1.89 2.00 1dtoA1 ILE 42 HG12 -0.03 -0.05 -0.02 -0.04 1.49 1.35 1dtoA1 ILE 42 HG13 -0.03 0.11 0.02 -0.04 1.21 1.26 1dtoA1 ILE 42 HG23 -0.12 -0.03 -0.07 -0.04 0.93 0.68 1dtoA1 ILE 42 HD13 -0.06 -0.02 -0.20 -0.04 0.88 0.56 1dtoA1 TYR 43 H 0.06 0.61 -0.01 -0.55 8.29 8.39 1dtoA1 TYR 43 HA 0.06 -0.02 0.43 -0.75 4.56 4.28 1dtoA1 TYR 43 HB2 0.07 0.11 0.17 -0.04 3.06 3.36 1dtoA1 TYR 43 HB3 0.05 -0.01 -0.03 -0.04 2.98 2.95 1dtoA1 TYR 43 HD2 0.05 -0.03 -0.02 -0.04 7.15 7.11 1dtoA1 TYR 43 HE2 0.04 -0.01 -0.05 -0.04 6.85 6.78 1dtoA1 TYR 44 H 0.27 0.57 -0.30 -0.55 8.29 8.28 1dtoA1 TYR 44 HA 0.06 -0.01 0.41 -0.75 4.56 4.26 1dtoA1 TYR 44 HB2 0.05 0.09 0.08 -0.04 3.06 3.24 1dtoA1 TYR 44 HB3 0.04 0.09 0.16 -0.04 2.98 3.22 1dtoA1 TYR 44 HD2 0.02 0.02 -0.11 -0.04 7.15 7.03 1dtoA1 TYR 44 HE2 0.00 -0.01 -0.04 -0.04 6.85 6.76 1dtoA1 LYS 45 H 0.19 0.58 -0.15 -0.55 8.42 8.49 1dtoA1 LYS 45 HA 0.09 -0.01 0.33 -0.75 4.32 3.97 1dtoA1 LYS 45 HB2 0.11 0.02 0.13 -0.04 1.87 2.08 1dtoA1 LYS 45 HB3 0.09 0.10 0.20 -0.04 1.79 2.13 1dtoA1 LYS 45 HG2 0.07 -0.02 -0.01 -0.04 1.46 1.45 1dtoA1 LYS 45 HG3 0.05 -0.02 -0.16 -0.04 1.46 1.28 1dtoA1 LYS 45 HD2 -0.00 -0.02 -0.00 -0.04 1.69 1.63 1dtoA1 LYS 45 HD3 0.04 -0.02 0.07 -0.04 1.68 1.73 1dtoA1 LYS 45 HE2 0.06 0.03 0.01 -0.04 2.99 3.05 1dtoA1 LYS 45 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 1dtoA1 ALA 46 H 0.11 0.63 -0.11 -0.55 8.40 8.48 1dtoA1 ALA 46 HA 0.19 -0.06 0.27 -0.75 4.34 3.99 1dtoA1 ALA 46 HB3 0.23 0.00 0.05 -0.04 1.41 1.65 1dtoA1 ARG 47 H 0.02 0.63 -0.21 -0.55 8.46 8.35 1dtoA1 ARG 47 HA -0.04 0.16 0.41 -0.75 4.34 4.12 1dtoA1 ARG 47 HB2 -0.04 0.14 0.05 -0.04 1.90 2.01 1dtoA1 ARG 47 HB3 -0.20 0.04 0.11 -0.04 1.80 1.71 1dtoA1 ARG 47 HG2 -0.12 -0.24 0.01 -0.04 1.67 1.28 1dtoA1 ARG 47 HG3 -0.13 -0.05 -0.13 -0.04 1.67 1.32 1dtoA1 ARG 47 HD2 -0.04 0.10 0.04 -0.04 3.22 3.28 1dtoA1 ARG 47 HD3 -0.03 0.20 -0.15 -0.04 3.22 3.20 1dtoA1 GLU 48 H -0.17 0.57 -0.11 -0.55 8.60 8.34 1dtoA1 GLU 48 HA -0.17 -0.03 0.43 -0.75 4.29 3.76 1dtoA1 GLU 48 HB2 -0.09 0.11 0.24 -0.04 2.09 2.31 1dtoA1 GLU 48 HB3 -0.09 -0.04 -0.00 -0.04 1.99 1.82 1dtoA1 GLU 48 HG2 -0.18 -0.06 0.07 -0.04 2.34 2.13 1dtoA1 GLU 48 HG3 -0.23 0.06 -0.01 -0.04 2.34 2.12 1dtoA1 MET 49 H -0.19 0.64 -0.13 -0.55 8.47 8.24 1dtoA1 MET 49 HA -0.26 0.04 0.49 -0.75 4.52 4.03 1dtoA1 MET 49 HB2 -0.54 0.10 0.10 -0.04 2.15 1.77 1dtoA1 MET 49 HB3 -0.68 -0.10 0.13 -0.04 2.03 1.34 1dtoA1 MET 49 HG2 -0.23 -0.04 0.02 -0.04 2.63 2.34 1dtoA1 MET 49 HG3 -0.15 0.07 0.04 -0.04 2.56 2.48 1dtoA1 MET 49 HE3 -0.24 -0.01 -0.01 -0.04 2.10 1.80 1dtoA1 GLY 50 H -0.24 0.43 -0.55 -0.55 8.43 7.53 1dtoA1 GLY 50 HA2 -0.13 0.05 0.25 -0.51 4.01 3.67 1dtoA1 GLY 50 HA3 -0.19 0.01 0.40 -0.51 4.01 3.72 1dtoA1 PHE 51 H -0.30 0.47 -0.06 -0.55 8.34 7.89 1dtoA1 PHE 51 HA -0.09 0.04 0.64 -0.75 4.62 4.46 1dtoA1 PHE 51 HB2 -0.05 -0.01 -0.04 -0.04 3.15 3.01 1dtoA1 PHE 51 HB3 -0.15 0.10 0.09 -0.04 3.06 3.06 1dtoA1 PHE 51 HD2 -0.06 -0.02 -0.00 -0.04 7.28 7.15 1dtoA1 PHE 51 HE2 -0.02 -0.04 -0.04 -0.04 7.38 7.24 1dtoA1 PHE 51 HZ -0.00 -0.10 0.02 -0.04 7.32 7.20 1dtoA1 LYS 52 H 0.06 0.08 0.21 -0.55 8.42 8.21 1dtoA1 LYS 52 HA 0.05 0.24 0.80 -0.75 4.32 4.65 1dtoA1 LYS 52 HB2 0.08 -0.04 0.10 -0.04 1.87 1.96 1dtoA1 LYS 52 HB3 0.06 -0.02 0.10 -0.04 1.79 1.89 1dtoA1 LYS 52 HG2 0.02 0.08 -0.07 -0.04 1.46 1.45 1dtoA1 LYS 52 HG3 0.04 0.08 -0.01 -0.04 1.46 1.53 1dtoA1 LYS 52 HD2 0.05 -0.04 0.02 -0.04 1.69 1.67 1dtoA1 LYS 52 HD3 0.03 -0.02 0.02 -0.04 1.68 1.66 1dtoA1 LYS 52 HE2 0.01 0.01 0.00 -0.04 2.99 2.96 1dtoA1 LYS 52 HE3 0.02 0.06 0.02 -0.04 2.99 3.04 1dtoA1 HIS 53 H -0.13 0.12 0.14 -0.55 8.41 8.00 1dtoA1 HIS 53 HA 0.04 0.28 0.51 -0.75 4.63 4.70 1dtoA1 HIS 53 HB2 -0.02 0.07 -0.35 -0.04 3.26 2.92 1dtoA1 HIS 53 HB3 -0.00 0.04 -0.32 -0.04 3.20 2.87 1dtoA1 HIS 53 HD2 -0.04 0.04 -0.07 -0.04 6.97 6.86 1dtoA1 HIS 53 HE1 -0.68 0.01 -0.06 -0.04 7.75 6.98 1dtoA1 ILE 54 H 0.16 0.70 0.06 -0.55 8.25 8.62 1dtoA1 ILE 54 HA -0.19 0.12 0.71 -0.75 4.18 4.07 1dtoA1 ILE 54 HB -0.06 0.03 0.06 -0.04 1.89 1.88 1dtoA1 ILE 54 HG12 0.01 0.01 -0.21 -0.04 1.49 1.27 1dtoA1 ILE 54 HG13 -0.05 -0.05 -0.13 -0.04 1.21 0.94 1dtoA1 ILE 54 HG23 0.17 0.01 -0.07 -0.04 0.93 1.01 1dtoA1 ILE 54 HD13 -0.07 0.00 -0.15 -0.04 0.88 0.62 1dtoA1 ASN 55 H -0.03 0.18 0.05 -0.55 8.53 8.18 1dtoA1 ASN 55 HA 0.05 0.04 0.30 -0.75 4.76 4.39 1dtoA1 ASN 55 HB2 0.04 0.12 -0.16 -0.04 2.88 2.85 1dtoA1 ASN 55 HB3 0.07 0.04 0.20 -0.04 2.79 3.06 1dtoA1 ASN 55 HD21 -0.01 -0.01 -0.01 -0.04 7.03 6.96 1dtoA1 ASN 55 HD22 0.00 0.05 -0.02 -0.04 7.74 7.73 1dtoA1 HIS 56 H 0.11 0.02 -0.36 -0.55 8.41 7.63 1dtoA1 HIS 56 HA -0.59 -0.02 0.09 -0.75 4.63 3.35 1dtoA1 HIS 56 HB2 -0.08 0.21 -0.01 -0.04 3.26 3.35 1dtoA1 HIS 56 HB3 -0.16 -0.00 0.15 -0.04 3.20 3.14 1dtoA1 HIS 56 HD2 -0.03 0.02 -0.25 -0.04 6.97 6.67 1dtoA1 HIS 56 HE1 -0.10 0.02 -0.03 -0.04 7.75 7.59 1dtoA1 GLN 57 H 0.13 0.31 -0.55 -0.55 8.47 7.82 1dtoA1 GLN 57 HA 0.08 0.09 0.64 -0.75 4.36 4.41 1dtoA1 GLN 57 HB2 0.11 0.06 -0.03 -0.04 2.15 2.25 1dtoA1 GLN 57 HB3 0.18 0.02 0.07 -0.04 2.02 2.25 1dtoA1 GLN 57 HG2 0.19 0.07 -0.07 -0.04 2.40 2.56 1dtoA1 GLN 57 HG3 0.10 -0.04 0.03 -0.04 2.39 2.44 1dtoA1 GLN 57 HE21 0.07 -0.05 -0.02 -0.04 6.97 6.93 1dtoA1 GLN 57 HE22 0.09 0.07 -0.02 -0.04 7.69 7.79 1dtoA1 VAL 58 H 0.04 0.09 0.12 -0.55 8.24 7.95 1dtoA1 VAL 58 HA 0.07 0.15 0.40 -0.75 4.13 4.00 1dtoA1 VAL 58 HB 0.02 -0.02 0.11 -0.04 2.12 2.19 1dtoA1 VAL 58 HG13 -0.04 -0.02 -0.03 -0.04 0.97 0.84 1dtoA1 VAL 58 HG23 0.00 0.03 -0.04 -0.04 0.95 0.90 1dtoA1 VAL 59 H 0.05 0.59 0.11 -0.55 8.24 8.44 1dtoA1 VAL 59 HA -0.12 0.10 0.71 -0.75 4.13 4.07 1dtoA1 VAL 59 HB 0.05 0.06 -0.13 -0.04 2.12 2.06 1dtoA1 VAL 59 HG13 0.13 0.02 -0.15 -0.04 0.97 0.93 1dtoA1 VAL 59 HG23 0.18 -0.05 -0.45 -0.04 0.95 0.60 1dtoA1 PRO 60 HA -0.08 0.03 0.30 -0.51 4.44 4.18 1dtoA1 PRO 60 HB2 -0.06 0.06 -0.08 -0.04 2.28 2.16 1dtoA1 PRO 60 HB3 -0.10 -0.01 0.05 -0.04 2.02 1.92 1dtoA1 PRO 60 HG2 -0.23 -0.00 -0.01 -0.04 2.03 1.75 1dtoA1 PRO 60 HG3 -0.34 0.05 -0.00 -0.04 2.03 1.69 1dtoA1 PRO 60 HD2 -0.53 0.06 0.15 -0.04 3.68 3.32 1dtoA1 PRO 60 HD3 -0.70 0.34 0.11 -0.04 3.65 3.36 1dtoA1 THR 61 H -0.03 0.07 0.16 -0.55 8.28 7.93 1dtoA1 THR 61 HA -0.04 0.22 0.59 -0.75 4.39 4.40 1dtoA1 THR 61 HB -0.02 -0.07 0.17 -0.04 4.32 4.36 1dtoA1 THR 61 HG23 -0.02 0.05 0.11 -0.04 1.22 1.32 1dtoA1 LEU 62 H -0.07 0.22 0.16 -0.55 8.37 8.13 1dtoA1 LEU 62 HA -0.09 0.15 0.47 -0.75 4.35 4.12 1dtoA1 LEU 62 HB2 -0.05 -0.05 0.09 -0.04 1.64 1.59 1dtoA1 LEU 62 HB3 -0.06 0.02 -0.02 -0.04 1.64 1.55 1dtoA1 LEU 62 HG -0.20 0.00 0.08 -0.04 1.64 1.48 1dtoA1 LEU 62 HD13 -0.17 0.02 0.01 -0.04 0.93 0.75 1dtoA1 LEU 62 HD23 -0.98 0.01 0.03 -0.04 0.89 -0.09 1dtoA1 ALA 63 H 0.02 0.10 -0.16 -0.55 8.40 7.80 1dtoA1 ALA 63 HA 0.07 0.10 0.43 -0.75 4.34 4.19 1dtoA1 ALA 63 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 1dtoA1 VAL 64 H 0.02 0.05 -0.32 -0.55 8.24 7.43 1dtoA1 VAL 64 HA 0.03 0.07 0.45 -0.75 4.13 3.93 1dtoA1 VAL 64 HB -0.01 0.08 0.06 -0.04 2.12 2.22 1dtoA1 VAL 64 HG13 -0.00 0.02 -0.15 -0.04 0.97 0.80 1dtoA1 VAL 64 HG23 0.00 -0.01 0.03 -0.04 0.95 0.93 1dtoA1 SER 65 H 0.07 0.48 -0.19 -0.55 8.46 8.28 1dtoA1 SER 65 HA 0.09 0.01 0.49 -0.75 4.49 4.33 1dtoA1 SER 65 HB2 0.26 0.05 0.06 -0.04 3.95 4.28 1dtoA1 SER 65 HB3 0.21 0.06 0.08 -0.04 3.93 4.24 1dtoA1 LYS 66 H 0.15 0.62 -0.12 -0.55 8.42 8.52 1dtoA1 LYS 66 HA 0.03 0.02 0.44 -0.75 4.32 4.05 1dtoA1 LYS 66 HB2 0.09 0.06 0.20 -0.04 1.87 2.17 1dtoA1 LYS 66 HB3 0.04 -0.03 -0.07 -0.04 1.79 1.69 1dtoA1 LYS 66 HG2 -0.04 -0.03 0.03 -0.04 1.46 1.37 1dtoA1 LYS 66 HG3 0.30 0.11 0.02 -0.04 1.46 1.85 1dtoA1 LYS 66 HD2 0.04 -0.00 -0.02 -0.04 1.69 1.66 1dtoA1 LYS 66 HD3 0.04 -0.00 -0.02 -0.04 1.68 1.65 1dtoA1 LYS 66 HE2 0.20 -0.01 -0.20 -0.04 2.99 2.95 1dtoA1 LYS 66 HE3 0.08 -0.03 -0.05 -0.04 2.99 2.96 1dtoA1 ASN 67 H 0.05 0.58 -0.12 -0.55 8.53 8.50 1dtoA1 ASN 67 HA 0.02 0.02 0.52 -0.75 4.76 4.57 1dtoA1 ASN 67 HB2 0.03 0.01 0.12 -0.04 2.88 3.00 1dtoA1 ASN 67 HB3 0.04 0.09 0.15 -0.04 2.79 3.03 1dtoA1 ASN 67 HD21 0.02 0.00 0.00 -0.04 7.03 7.02 1dtoA1 ASN 67 HD22 0.02 -0.01 0.06 -0.04 7.74 7.77 1dtoA1 LYS 68 H 0.05 0.60 -0.06 -0.55 8.42 8.46 1dtoA1 LYS 68 HA 0.06 0.00 0.60 -0.75 4.32 4.23 1dtoA1 LYS 68 HB2 0.08 0.10 0.14 -0.04 1.87 2.14 1dtoA1 LYS 68 HB3 0.10 -0.04 0.01 -0.04 1.79 1.82 1dtoA1 LYS 68 HG2 0.07 -0.05 0.03 -0.04 1.46 1.47 1dtoA1 LYS 68 HG3 0.05 0.13 0.07 -0.04 1.46 1.67 1dtoA1 LYS 68 HD2 0.04 -0.03 -0.03 -0.04 1.69 1.63 1dtoA1 LYS 68 HD3 0.05 0.00 -0.08 -0.04 1.68 1.61 1dtoA1 LYS 68 HE2 0.10 0.02 -0.02 -0.04 2.99 3.05 1dtoA1 LYS 68 HE3 0.10 -0.03 -0.00 -0.04 2.99 3.02 1dtoA1 ALA 69 H 0.04 0.56 -0.16 -0.55 8.40 8.30 1dtoA1 ALA 69 HA 0.04 0.01 0.60 -0.75 4.34 4.23 1dtoA1 ALA 69 HB3 -0.00 0.02 0.13 -0.04 1.41 1.52 1dtoA1 LEU 70 H -0.00 0.56 -0.10 -0.55 8.37 8.28 1dtoA1 LEU 70 HA -0.04 -0.00 0.43 -0.75 4.35 3.98 1dtoA1 LEU 70 HB2 -0.01 0.18 0.19 -0.04 1.64 1.97 1dtoA1 LEU 70 HB3 -0.02 -0.04 -0.01 -0.04 1.64 1.53 1dtoA1 LEU 70 HG -0.01 0.18 0.10 -0.04 1.64 1.86 1dtoA1 LEU 70 HD13 -0.00 -0.02 -0.00 -0.04 0.93 0.86 1dtoA1 LEU 70 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.81 1dtoA1 GLN 71 H -0.02 0.40 -0.25 -0.55 8.47 8.06 1dtoA1 GLN 71 HA -0.13 0.03 0.45 -0.75 4.36 3.95 1dtoA1 GLN 71 HB2 0.01 0.10 0.20 -0.04 2.15 2.43 1dtoA1 GLN 71 HB3 -0.10 -0.06 0.04 -0.04 2.02 1.86 1dtoA1 GLN 71 HG2 -0.01 -0.02 0.03 -0.04 2.40 2.36 1dtoA1 GLN 71 HG3 0.00 0.17 0.09 -0.04 2.39 2.61 1dtoA1 GLN 71 HE21 0.05 -0.03 -0.04 -0.04 6.97 6.92 1dtoA1 GLN 71 HE22 0.04 0.01 -0.02 -0.04 7.69 7.68 1dtoA1 ALA 72 H -0.00 0.62 -0.05 -0.55 8.40 8.42 1dtoA1 ALA 72 HA -0.25 -0.02 0.44 -0.75 4.34 3.76 1dtoA1 ALA 72 HB3 0.21 0.04 0.08 -0.04 1.41 1.70 1dtoA1 ILE 73 H -0.07 0.79 -0.08 -0.55 8.25 8.34 1dtoA1 ILE 73 HA -0.09 -0.04 0.59 -0.75 4.18 3.89 1dtoA1 ILE 73 HB -0.07 0.13 0.16 -0.04 1.89 2.07 1dtoA1 ILE 73 HG12 -0.05 -0.06 0.03 -0.04 1.49 1.36 1dtoA1 ILE 73 HG13 -0.04 0.03 0.07 -0.04 1.21 1.23 1dtoA1 ILE 73 HG23 -0.07 -0.02 -0.14 -0.04 0.93 0.66 1dtoA1 ILE 73 HD13 -0.04 -0.02 -0.11 -0.04 0.88 0.67 1dtoA1 GLU 74 H -0.19 0.59 -0.13 -0.55 8.60 8.33 1dtoA1 GLU 74 HA -0.14 0.00 0.41 -0.75 4.29 3.81 1dtoA1 GLU 74 HB2 -0.29 0.09 0.15 -0.04 2.09 2.00 1dtoA1 GLU 74 HB3 -0.11 -0.02 0.01 -0.04 1.99 1.83 1dtoA1 GLU 74 HG2 -0.08 0.25 0.10 -0.04 2.34 2.56 1dtoA1 GLU 74 HG3 -0.02 -0.05 0.01 -0.04 2.34 2.24 1dtoA1 LEU 75 H -0.63 0.48 -0.17 -0.55 8.37 7.51 1dtoA1 LEU 75 HA -0.77 0.03 0.42 -0.75 4.35 3.28 1dtoA1 LEU 75 HB2 -1.59 0.09 0.18 -0.04 1.64 0.28 1dtoA1 LEU 75 HB3 -1.89 -0.03 -0.04 -0.04 1.64 -0.36 1dtoA1 LEU 75 HG -1.84 -0.05 -0.05 -0.04 1.64 -0.34 1dtoA1 LEU 75 HD13 -0.70 0.01 -0.08 -0.04 0.93 0.13 1dtoA1 LEU 75 HD23 -1.35 0.03 -0.08 -0.04 0.89 -0.55 1dtoA1 GLN 76 H -0.32 0.81 0.04 -0.55 8.47 8.46 1dtoA1 GLN 76 HA -0.06 -0.04 0.49 -0.75 4.36 4.00 1dtoA1 GLN 76 HB2 0.01 0.01 0.02 -0.04 2.15 2.14 1dtoA1 GLN 76 HB3 -0.08 0.07 0.16 -0.04 2.02 2.13 1dtoA1 GLN 76 HG2 -0.05 -0.03 -0.22 -0.04 2.40 2.05 1dtoA1 GLN 76 HG3 -0.01 -0.02 0.01 -0.04 2.39 2.33 1dtoA1 GLN 76 HE21 -0.04 -0.01 -0.03 -0.04 6.97 6.84 1dtoA1 GLN 76 HE22 -0.05 -0.02 -0.07 -0.04 7.69 7.52 1dtoA1 LEU 77 H -0.14 0.75 -0.11 -0.55 8.37 8.32 1dtoA1 LEU 77 HA -0.07 -0.03 0.34 -0.75 4.35 3.84 1dtoA1 LEU 77 HB2 -0.09 0.12 0.07 -0.04 1.64 1.70 1dtoA1 LEU 77 HB3 -0.05 -0.03 -0.05 -0.04 1.64 1.46 1dtoA1 LEU 77 HG -0.08 0.11 0.07 -0.04 1.64 1.71 1dtoA1 LEU 77 HD13 -0.05 -0.02 -0.05 -0.04 0.93 0.78 1dtoA1 LEU 77 HD23 -0.04 -0.02 -0.01 -0.04 0.89 0.78 1dtoA1 THR 78 H -0.17 0.59 -0.15 -0.55 8.28 8.01 1dtoA1 THR 78 HA -0.07 0.02 0.52 -0.75 4.39 4.11 1dtoA1 THR 78 HB -0.21 0.07 0.19 -0.04 4.32 4.33 1dtoA1 THR 78 HG23 -0.05 -0.04 -0.10 -0.04 1.22 0.98 1dtoA1 LEU 79 H -0.18 0.65 -0.11 -0.55 8.37 8.18 1dtoA1 LEU 79 HA -0.27 -0.01 0.34 -0.75 4.35 3.65 1dtoA1 LEU 79 HB2 -0.09 0.12 0.09 -0.04 1.64 1.72 1dtoA1 LEU 79 HB3 -0.13 -0.10 -0.02 -0.04 1.64 1.35 1dtoA1 LEU 79 HG -0.21 0.24 0.04 -0.04 1.64 1.67 1dtoA1 LEU 79 HD13 0.16 -0.02 -0.20 -0.04 0.93 0.83 1dtoA1 LEU 79 HD23 -0.31 -0.02 -0.07 -0.04 0.89 0.45 1dtoA1 GLU 80 H -0.08 0.59 -0.16 -0.55 8.60 8.40 1dtoA1 GLU 80 HA 0.00 -0.02 0.59 -0.75 4.29 4.10 1dtoA1 GLU 80 HB2 -0.04 0.14 0.17 -0.04 2.09 2.31 1dtoA1 GLU 80 HB3 -0.02 -0.04 -0.01 -0.04 1.99 1.88 1dtoA1 GLU 80 HG2 -0.07 -0.07 0.02 -0.04 2.34 2.18 1dtoA1 GLU 80 HG3 -0.07 0.05 0.04 -0.04 2.34 2.33 1dtoA1 THR 81 H -0.04 0.65 -0.13 -0.55 8.28 8.21 1dtoA1 THR 81 HA 0.01 0.01 0.44 -0.75 4.39 4.09 1dtoA1 THR 81 HB -0.02 0.16 0.15 -0.04 4.32 4.57 1dtoA1 THR 81 HG23 0.03 -0.02 -0.25 -0.04 1.22 0.94 1dtoA1 ILE 82 H -0.08 0.53 -0.16 -0.55 8.25 7.99 1dtoA1 ILE 82 HA 0.05 -0.04 0.36 -0.75 4.18 3.79 1dtoA1 ILE 82 HB -0.34 0.11 0.07 -0.04 1.89 1.68 1dtoA1 ILE 82 HG12 -0.19 0.37 -0.01 -0.04 1.49 1.62 1dtoA1 ILE 82 HG13 -0.53 -0.04 -0.10 -0.04 1.21 0.49 1dtoA1 ILE 82 HG23 -0.31 -0.03 -0.25 -0.04 0.93 0.30 1dtoA1 ILE 82 HD13 0.04 -0.03 -0.15 -0.04 0.88 0.70 1dtoA1 TYR 83 H 0.04 0.66 -0.15 -0.55 8.29 8.30 1dtoA1 TYR 83 HA -0.04 -0.04 0.44 -0.75 4.56 4.16 1dtoA1 TYR 83 HB2 -0.08 0.03 0.11 -0.04 3.06 3.07 1dtoA1 TYR 83 HB3 -0.05 0.14 0.14 -0.04 2.98 3.17 1dtoA1 TYR 83 HD2 -0.03 0.01 -0.09 -0.04 7.15 7.00 1dtoA1 TYR 83 HE2 0.00 -0.06 -0.02 -0.04 6.85 6.74 1dtoA1 ASN 84 H 0.07 0.41 -0.34 -0.55 8.53 8.11 1dtoA1 ASN 84 HA -0.06 0.08 0.63 -0.75 4.76 4.65 1dtoA1 ASN 84 HB2 0.02 0.07 0.10 -0.04 2.88 3.04 1dtoA1 ASN 84 HB3 0.01 -0.08 0.18 -0.04 2.79 2.86 1dtoA1 ASN 84 HD21 0.04 -0.06 -0.02 -0.04 7.03 6.95 1dtoA1 ASN 84 HD22 0.03 -0.01 0.01 -0.04 7.74 7.73 1dtoA1 SER 85 H -0.02 0.55 -0.41 -0.55 8.46 8.03 1dtoA1 SER 85 HA -0.05 0.18 0.66 -0.75 4.49 4.53 1dtoA1 SER 85 HB2 -0.05 -0.11 0.16 -0.04 3.95 3.91 1dtoA1 SER 85 HB3 0.06 0.15 0.02 -0.04 3.93 4.11 1dtoA1 GLN 86 H -0.23 0.16 0.18 -0.55 8.47 8.04 1dtoA1 GLN 86 HA -0.11 0.12 0.44 -0.75 4.36 4.05 1dtoA1 GLN 86 HB2 -0.19 0.01 0.12 -0.04 2.15 2.05 1dtoA1 GLN 86 HB3 -0.18 0.03 0.16 -0.04 2.02 1.99 1dtoA1 GLN 86 HG2 -0.69 -0.03 0.13 -0.04 2.40 1.77 1dtoA1 GLN 86 HG3 -1.31 0.03 -0.22 -0.04 2.39 0.85 1dtoA1 GLN 86 HE21 -0.02 0.00 0.02 -0.04 6.97 6.93 1dtoA1 GLN 86 HE22 -0.13 0.00 -0.03 -0.04 7.69 7.48 1dtoA1 TYR 87 H -0.20 0.09 -0.35 -0.55 8.29 7.28 1dtoA1 TYR 87 HA 0.19 0.14 0.67 -0.75 4.56 4.80 1dtoA1 TYR 87 HB2 0.32 0.07 -0.09 -0.04 3.06 3.31 1dtoA1 TYR 87 HB3 0.46 -0.00 0.05 -0.04 2.98 3.45 1dtoA1 TYR 87 HD2 0.23 0.05 -0.08 -0.04 7.15 7.31 1dtoA1 TYR 87 HE2 0.12 0.11 -0.14 -0.04 6.85 6.91 1dtoA1 SER 88 H 0.06 0.45 -0.35 -0.55 8.46 8.08 1dtoA1 SER 88 HA 0.14 -0.00 0.14 -0.75 4.49 4.01 1dtoA1 SER 88 HB2 -0.14 0.33 0.17 -0.04 3.95 4.27 1dtoA1 SER 88 HB3 -0.10 -0.10 0.08 -0.04 3.93 3.77 1dtoA1 ASN 89 H 0.10 0.13 -0.25 -0.55 8.53 7.96 1dtoA1 ASN 89 HA 0.15 0.14 0.74 -0.75 4.76 5.04 1dtoA1 ASN 89 HB2 0.06 0.02 0.04 -0.04 2.88 2.96 1dtoA1 ASN 89 HB3 0.06 -0.03 0.16 -0.04 2.79 2.94 1dtoA1 ASN 89 HD21 -0.02 0.00 -0.01 -0.04 7.03 6.97 1dtoA1 ASN 89 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 1dtoA1 GLU 90 H 0.30 0.43 -0.37 -0.55 8.60 8.40 1dtoA1 GLU 90 HA 0.00 0.02 0.59 -0.75 4.29 4.15 1dtoA1 GLU 90 HB2 -0.56 0.06 -0.10 -0.04 2.09 1.45 1dtoA1 GLU 90 HB3 -0.34 -0.06 0.10 -0.04 1.99 1.65 1dtoA1 GLU 90 HG2 0.08 -0.05 0.02 -0.04 2.34 2.35 1dtoA1 GLU 90 HG3 0.24 0.16 0.07 -0.04 2.34 2.77 1dtoA1 LYS 91 H -0.15 0.04 0.16 -0.55 8.42 7.91 1dtoA1 LYS 91 HA 0.01 0.20 0.68 -0.75 4.32 4.46 1dtoA1 LYS 91 HB2 -0.09 -0.05 0.16 -0.04 1.87 1.86 1dtoA1 LYS 91 HB3 -0.07 -0.05 -0.13 -0.04 1.79 1.51 1dtoA1 LYS 91 HG2 0.03 -0.00 0.07 -0.04 1.46 1.51 1dtoA1 LYS 91 HG3 0.01 0.02 0.06 -0.04 1.46 1.51 1dtoA1 LYS 91 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 1dtoA1 LYS 91 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.65 1dtoA1 LYS 91 HE2 0.02 -0.01 -0.06 -0.04 2.99 2.89 1dtoA1 LYS 91 HE3 0.03 0.02 -0.01 -0.04 2.99 2.99 1dtoA1 TRP 92 H 0.23 0.55 0.24 -0.55 7.97 8.44 1dtoA1 TRP 92 HA 0.02 0.09 0.76 -0.75 4.62 4.74 1dtoA1 TRP 92 HB2 0.24 -0.06 -0.12 -0.04 3.23 3.24 1dtoA1 TRP 92 HB3 0.08 0.01 -0.12 -0.04 3.23 3.16 1dtoA1 TRP 92 HD1 0.07 0.05 -0.09 -0.04 7.22 7.21 1dtoA1 TRP 92 HE1 0.03 0.18 -0.12 -0.04 10.20 10.25 1dtoA1 TRP 92 HE3 -0.13 -0.04 -0.11 -0.04 7.59 7.28 1dtoA1 TRP 92 HZ2 -0.14 0.03 -0.14 -0.04 7.44 7.15 1dtoA1 TRP 92 HZ3 -0.56 -0.01 -0.20 -0.04 7.13 6.32 1dtoA1 TRP 92 HH2 -1.99 -0.04 -0.15 -0.04 7.19 4.97 1dtoA1 THR 93 H 0.12 0.07 0.11 -0.55 8.28 8.02 1dtoA1 THR 93 HA 0.19 0.45 0.88 -0.75 4.39 5.16 1dtoA1 THR 93 HB 0.06 0.08 0.17 -0.04 4.32 4.59 1dtoA1 THR 93 HG23 0.05 0.04 -0.02 -0.04 1.22 1.25 1dtoA1 LEU 94 H 0.03 0.28 0.14 -0.55 8.37 8.27 1dtoA1 LEU 94 HA -0.39 0.12 0.40 -0.75 4.35 3.73 1dtoA1 LEU 94 HB2 0.01 0.09 0.13 -0.04 1.64 1.82 1dtoA1 LEU 94 HB3 -0.03 -0.01 0.00 -0.04 1.64 1.56 1dtoA1 LEU 94 HG -0.15 -0.03 -0.08 -0.04 1.64 1.33 1dtoA1 LEU 94 HD13 -0.52 0.00 -0.03 -0.04 0.93 0.34 1dtoA1 LEU 94 HD23 0.04 0.02 -0.05 -0.04 0.89 0.86 1dtoA1 GLN 95 H 0.01 0.11 -0.08 -0.55 8.47 7.96 1dtoA1 GLN 95 HA 0.05 0.09 0.60 -0.75 4.36 4.35 1dtoA1 GLN 95 HB2 0.04 -0.01 0.11 -0.04 2.15 2.26 1dtoA1 GLN 95 HB3 0.08 0.06 -0.05 -0.04 2.02 2.07 1dtoA1 GLN 95 HG2 0.04 -0.00 0.04 -0.04 2.40 2.44 1dtoA1 GLN 95 HG3 0.05 0.05 0.02 -0.04 2.39 2.47 1dtoA1 GLN 95 HE21 0.14 0.01 -0.04 -0.04 6.97 7.04 1dtoA1 GLN 95 HE22 0.11 0.02 -0.03 -0.04 7.69 7.75 1dtoA1 ASP 96 H 0.04 -0.02 -0.28 -0.55 8.40 7.59 1dtoA1 ASP 96 HA 0.07 0.13 0.46 -0.75 4.63 4.54 1dtoA1 ASP 96 HB2 0.15 0.20 0.10 -0.04 2.71 3.12 1dtoA1 ASP 96 HB3 0.20 0.07 0.00 -0.04 2.70 2.93 1dtoA1 VAL 97 H 0.00 0.24 -0.50 -0.55 8.24 7.43 1dtoA1 VAL 97 HA 0.06 0.17 0.74 -0.75 4.13 4.35 1dtoA1 VAL 97 HB 0.16 -0.03 0.11 -0.04 2.12 2.32 1dtoA1 VAL 97 HG13 -0.03 0.01 -0.15 -0.04 0.97 0.76 1dtoA1 VAL 97 HG23 -0.10 -0.02 -0.04 -0.04 0.95 0.76 1dtoA1 SER 98 H 0.13 0.35 -0.36 -0.55 8.46 8.04 1dtoA1 SER 98 HA 0.42 0.08 0.47 -0.75 4.49 4.71 1dtoA1 SER 98 HB2 0.17 -0.12 0.12 -0.04 3.95 4.08 1dtoA1 SER 98 HB3 0.12 0.13 0.20 -0.04 3.93 4.33 1dtoA1 LEU 99 H 0.41 0.14 0.17 -0.55 8.37 8.54 1dtoA1 LEU 99 HA 0.07 0.15 0.38 -0.75 4.35 4.20 1dtoA1 LEU 99 HB2 0.29 0.05 0.11 -0.04 1.64 2.03 1dtoA1 LEU 99 HB3 0.22 -0.04 0.11 -0.04 1.64 1.90 1dtoA1 LEU 99 HG 0.11 0.01 -0.11 -0.04 1.64 1.61 1dtoA1 LEU 99 HD13 -0.03 0.01 0.00 -0.04 0.93 0.88 1dtoA1 LEU 99 HD23 0.12 0.00 -0.03 -0.04 0.89 0.95 1dtoA1 GLU 100 H 0.16 0.03 -0.11 -0.55 8.60 8.14 1dtoA1 GLU 100 HA 0.11 0.08 0.33 -0.75 4.29 4.06 1dtoA1 GLU 100 HB2 0.11 -0.01 0.07 -0.04 2.09 2.22 1dtoA1 GLU 100 HB3 0.12 -0.04 0.04 -0.04 1.99 2.07 1dtoA1 GLU 100 HG2 0.13 0.06 -0.28 -0.04 2.34 2.21 1dtoA1 GLU 100 HG3 0.10 0.01 -0.02 -0.04 2.34 2.39 1dtoA1 VAL 101 H 0.13 0.08 -0.19 -0.55 8.24 7.70 1dtoA1 VAL 101 HA 0.14 0.04 0.50 -0.75 4.13 4.06 1dtoA1 VAL 101 HB 0.06 0.10 0.11 -0.04 2.12 2.36 1dtoA1 VAL 101 HG13 -0.28 0.05 0.01 -0.04 0.97 0.70 1dtoA1 VAL 101 HG23 0.20 -0.05 0.01 -0.04 0.95 1.07 1dtoA1 TYR 102 H 0.15 0.35 -0.23 -0.55 8.29 8.00 1dtoA1 TYR 102 HA -0.16 0.30 0.18 -0.75 4.56 4.12 1dtoA1 TYR 102 HB2 -0.11 0.11 -0.01 -0.04 3.06 3.02 1dtoA1 TYR 102 HB3 -0.08 -0.01 0.07 -0.04 2.98 2.92 1dtoA1 TYR 102 HD2 -0.14 0.02 -0.24 -0.04 7.15 6.74 1dtoA1 TYR 102 HE2 -0.15 -0.03 -0.14 -0.04 6.85 6.49 1dtoA1 LEU 103 H 0.10 0.49 -0.28 -0.55 8.37 8.12 1dtoA1 LEU 103 HA -0.05 -0.07 0.70 -0.75 4.35 4.18 1dtoA1 LEU 103 HB2 0.08 0.07 0.03 -0.04 1.64 1.78 1dtoA1 LEU 103 HB3 0.05 -0.08 0.12 -0.04 1.64 1.69 1dtoA1 LEU 103 HG 0.15 0.07 -0.01 -0.04 1.64 1.81 1dtoA1 LEU 103 HD13 0.07 -0.03 -0.04 -0.04 0.93 0.90 1dtoA1 LEU 103 HD23 0.08 -0.02 -0.04 -0.04 0.89 0.86 1dtoA1 THR 104 H 0.03 0.46 -0.33 -0.55 8.28 7.88 1dtoA1 THR 104 HA 0.13 -0.06 0.54 -0.75 4.39 4.25 1dtoA1 THR 104 HB 0.32 0.14 0.03 -0.04 4.32 4.76 1dtoA1 THR 104 HG23 0.38 0.01 -0.03 -0.04 1.22 1.54 1dtoA1 ALA 105 H 0.19 0.00 0.12 -0.55 8.40 8.17 1dtoA1 ALA 105 HA 0.05 -0.14 0.30 -0.75 4.34 3.80 1dtoA1 ALA 105 HB3 0.32 0.00 0.11 -0.04 1.41 1.81 1dtoA1 PRO 106 HA 0.01 -0.08 0.41 -0.51 4.44 4.27 1dtoA1 PRO 106 HB2 -0.11 0.11 -0.09 -0.04 2.28 2.16 1dtoA1 PRO 106 HB3 -0.05 -0.07 0.03 -0.04 2.02 1.88 1dtoA1 PRO 106 HG2 -0.48 0.09 0.05 -0.04 2.03 1.64 1dtoA1 PRO 106 HG3 -0.56 -0.05 -0.03 -0.04 2.03 1.35 1dtoA1 PRO 106 HD2 -0.62 0.13 0.31 -0.04 3.68 3.46 1dtoA1 PRO 106 HD3 -2.05 -0.03 -0.00 -0.04 3.65 1.52 1dtoA1 THR 107 H -0.02 -0.03 0.06 -0.55 8.28 7.73 1dtoA1 THR 107 HA -0.18 0.35 0.11 -0.75 4.39 3.92 1dtoA1 THR 107 HB -0.01 0.04 0.00 -0.04 4.32 4.31 1dtoA1 THR 107 HG23 -0.02 -0.03 -0.03 -0.04 1.22 1.10 1dtoA1 GLY 108 H -0.49 0.37 0.25 -0.55 8.43 8.01 1dtoA1 GLY 108 HA2 -0.88 -0.09 0.28 -0.51 4.01 2.81 1dtoA1 GLY 108 HA3 -0.31 -0.00 0.40 -0.51 4.01 3.59 1dtoA1 CYS 109 H -0.79 0.51 0.05 -0.55 8.50 7.73 1dtoA1 CYS 109 HA -0.30 0.08 0.93 -0.75 4.58 4.55 1dtoA1 CYS 109 HB2 -0.43 0.33 -0.00 -0.04 2.97 2.83 1dtoA1 CYS 109 HB3 -0.35 -0.04 -0.11 -0.04 2.97 2.43 1dtoA1 ILE 110 H -0.00 0.08 0.15 -0.55 8.25 7.94 1dtoA1 ILE 110 HA 0.01 0.14 0.71 -0.75 4.18 4.29 1dtoA1 ILE 110 HB 0.02 -0.07 0.06 -0.04 1.89 1.85 1dtoA1 ILE 110 HG12 0.08 -0.02 0.05 -0.04 1.49 1.56 1dtoA1 ILE 110 HG13 -0.17 -0.05 -0.05 -0.04 1.21 0.91 1dtoA1 ILE 110 HG23 0.12 0.04 -0.16 -0.04 0.93 0.89 1dtoA1 ILE 110 HD13 -0.02 0.01 0.01 -0.04 0.88 0.84 1dtoA1 LYS 111 H -0.15 0.34 0.21 -0.55 8.42 8.27 1dtoA1 LYS 111 HA 0.03 0.11 0.81 -0.75 4.32 4.52 1dtoA1 LYS 111 HB2 -0.82 -0.04 0.01 -0.04 1.87 0.97 1dtoA1 LYS 111 HB3 -0.60 -0.00 0.07 -0.04 1.79 1.22 1dtoA1 LYS 111 HG2 -0.88 0.04 -0.20 -0.04 1.46 0.38 1dtoA1 LYS 111 HG3 -2.97 -0.10 -0.15 -0.04 1.46 -1.80 1dtoA1 LYS 111 HD2 -1.74 -0.11 -0.13 -0.04 1.69 -0.33 1dtoA1 LYS 111 HD3 -0.77 -0.02 -0.21 -0.04 1.68 0.64 1dtoA1 LYS 111 HE2 -0.95 -0.18 -0.19 -0.04 2.99 1.63 1dtoA1 LYS 111 HE3 -0.50 0.01 -0.59 -0.04 2.99 1.86 1dtoA1 LYS 112 H 0.11 0.67 0.32 -0.55 8.42 8.96 1dtoA1 LYS 112 HA 0.11 0.13 0.75 -0.75 4.32 4.55 1dtoA1 LYS 112 HB2 -0.72 -0.11 0.13 -0.04 1.87 1.14 1dtoA1 LYS 112 HB3 -0.14 0.07 0.15 -0.04 1.79 1.84 1dtoA1 LYS 112 HG2 0.04 -0.01 -0.30 -0.04 1.46 1.14 1dtoA1 LYS 112 HG3 -0.33 0.00 -0.08 -0.04 1.46 1.02 1dtoA1 LYS 112 HD2 -0.53 -0.02 0.01 -0.04 1.69 1.11 1dtoA1 LYS 112 HD3 -0.38 -0.05 -0.03 -0.04 1.68 1.18 1dtoA1 LYS 112 HE2 -1.69 -0.02 -0.11 -0.04 2.99 1.13 1dtoA1 LYS 112 HE3 -0.40 -0.06 -0.07 -0.04 2.99 2.43 1dtoA1 HIS 113 H -0.19 0.13 0.18 -0.55 8.41 7.98 1dtoA1 HIS 113 HA 0.11 0.07 0.37 -0.75 4.63 4.42 1dtoA1 HIS 113 HB2 0.13 0.01 0.29 -0.04 3.26 3.65 1dtoA1 HIS 113 HB3 0.06 0.05 0.19 -0.04 3.20 3.46 1dtoA1 HIS 113 HD2 -0.90 0.03 -0.12 -0.04 6.97 5.94 1dtoA1 HIS 113 HE1 -0.12 0.01 0.02 -0.04 7.75 7.62 1dtoA1 GLY 114 H 0.25 0.01 -0.01 -0.55 8.43 8.13 1dtoA1 GLY 114 HA2 -0.22 0.32 0.69 -0.51 4.01 4.29 1dtoA1 GLY 114 HA3 -0.54 -0.01 0.27 -0.51 4.01 3.21 1dtoA1 TYR 115 H -0.54 0.64 0.35 -0.55 8.29 8.20 1dtoA1 TYR 115 HA -0.10 0.08 0.61 -0.75 4.56 4.40 1dtoA1 TYR 115 HB2 -0.04 -0.03 0.08 -0.04 3.06 3.03 1dtoA1 TYR 115 HB3 -0.03 0.07 -0.15 -0.04 2.98 2.83 1dtoA1 TYR 115 HD2 -0.02 0.13 -0.24 -0.04 7.15 6.98 1dtoA1 TYR 115 HE2 0.03 0.02 -0.20 -0.04 6.85 6.65 1dtoA1 THR 116 H 0.06 0.12 0.15 -0.55 8.28 8.06 1dtoA1 THR 116 HA -0.14 0.27 0.58 -0.75 4.39 4.34 1dtoA1 THR 116 HB -0.04 -0.03 0.04 -0.04 4.32 4.25 1dtoA1 THR 116 HG23 -0.25 -0.01 -0.16 -0.04 1.22 0.75 1dtoA1 VAL 117 H -0.06 0.69 0.44 -0.55 8.24 8.77 1dtoA1 VAL 117 HA 0.04 0.19 0.94 -0.75 4.13 4.55 1dtoA1 VAL 117 HB 0.08 -0.04 0.01 -0.04 2.12 2.13 1dtoA1 VAL 117 HG13 0.10 -0.02 -0.30 -0.04 0.97 0.71 1dtoA1 VAL 117 HG23 0.02 -0.01 -0.16 -0.04 0.95 0.75 1dtoA1 GLU 118 H -0.02 0.76 0.36 -0.55 8.60 9.16 1dtoA1 GLU 118 HA -0.15 0.36 1.15 -0.75 4.29 4.90 1dtoA1 GLU 118 HB2 -0.44 0.05 -0.00 -0.04 2.09 1.66 1dtoA1 GLU 118 HB3 -0.26 -0.03 -0.02 -0.04 1.99 1.64 1dtoA1 GLU 118 HG2 -0.14 -0.08 0.02 -0.04 2.34 2.09 1dtoA1 GLU 118 HG3 -0.11 0.02 -0.32 -0.04 2.34 1.90 1dtoA1 VAL 119 H -0.08 0.69 0.32 -0.55 8.24 8.62 1dtoA1 VAL 119 HA -0.25 0.27 1.12 -0.75 4.13 4.51 1dtoA1 VAL 119 HB -0.43 -0.05 0.07 -0.04 2.12 1.67 1dtoA1 VAL 119 HG13 -1.24 -0.00 -0.29 -0.04 0.97 -0.61 1dtoA1 VAL 119 HG23 -1.41 -0.01 -0.21 -0.04 0.95 -0.72 1dtoA1 GLN 120 H -0.08 0.66 0.29 -0.55 8.47 8.79 1dtoA1 GLN 120 HA -0.04 0.20 0.97 -0.75 4.36 4.74 1dtoA1 GLN 120 HB2 0.07 -0.00 0.16 -0.04 2.15 2.34 1dtoA1 GLN 120 HB3 0.04 -0.08 -0.09 -0.04 2.02 1.85 1dtoA1 GLN 120 HG2 -0.04 0.05 -0.16 -0.04 2.40 2.20 1dtoA1 GLN 120 HG3 0.03 0.06 -0.07 -0.04 2.39 2.36 1dtoA1 GLN 120 HE21 -0.22 -0.01 -0.03 -0.04 6.97 6.68 1dtoA1 GLN 120 HE22 -0.32 0.04 -0.08 -0.04 7.69 7.28 1dtoA1 PHE 121 H 0.20 0.85 0.36 -0.55 8.34 9.20 1dtoA1 PHE 121 HA 0.25 0.07 0.55 -0.75 4.62 4.74 1dtoA1 PHE 121 HB2 0.09 0.14 0.13 -0.04 3.15 3.47 1dtoA1 PHE 121 HB3 0.16 -0.00 0.20 -0.04 3.06 3.38 1dtoA1 PHE 121 HD2 0.12 0.12 -0.09 -0.04 7.28 7.38 1dtoA1 PHE 121 HE2 -0.39 -0.00 -0.09 -0.04 7.38 6.86 1dtoA1 PHE 121 HZ -0.17 -0.04 -0.06 -0.04 7.32 7.01 1dtoA1 ASP 122 H 0.14 -0.03 -0.15 -0.55 8.40 7.81 1dtoA1 ASP 122 HA 0.13 0.11 -0.02 -0.75 4.63 4.09 1dtoA1 ASP 122 HB2 0.16 0.25 0.35 -0.04 2.71 3.43 1dtoA1 ASP 122 HB3 0.10 -0.02 0.09 -0.04 2.70 2.83 1dtoA1 GLY 123 H 0.08 0.30 0.10 -0.55 8.43 8.36 1dtoA1 GLY 123 HA2 0.05 0.04 0.43 -0.51 4.01 4.02 1dtoA1 GLY 123 HA3 0.04 0.07 0.36 -0.51 4.01 3.98 1dtoA1 ASP 124 H 0.02 0.14 0.01 -0.55 8.40 8.02 1dtoA1 ASP 124 HA 0.01 0.15 0.38 -0.75 4.63 4.41 1dtoA1 ASP 124 HB2 -0.04 -0.02 0.06 -0.04 2.71 2.67 1dtoA1 ASP 124 HB3 -0.03 0.03 0.06 -0.04 2.70 2.72 1dtoA1 ASN 127 HA -0.00 -0.01 0.23 -0.75 4.76 4.22 1dtoA1 ASN 127 HB2 0.19 -0.10 0.09 -0.04 2.88 3.01 1dtoA1 ASN 127 HB3 0.07 -0.00 -0.07 -0.04 2.79 2.74 1dtoA1 ASN 127 HD21 0.06 0.14 -0.07 -0.04 7.03 7.12 1dtoA1 ASN 127 HD22 0.10 -0.08 -0.05 -0.04 7.74 7.66 1dtoA1 THR 128 H 0.01 0.21 0.03 -0.55 8.28 7.99 1dtoA1 THR 128 HA 0.08 0.24 1.06 -0.75 4.39 5.02 1dtoA1 THR 128 HB 0.02 0.00 0.05 -0.04 4.32 4.34 1dtoA1 THR 128 HG23 0.04 -0.02 -0.21 -0.04 1.22 0.99 1dtoA1 MET 129 H 0.09 0.55 0.29 -0.55 8.47 8.85 1dtoA1 MET 129 HA -0.05 0.16 0.85 -0.75 4.52 4.72 1dtoA1 MET 129 HB2 0.27 -0.02 0.06 -0.04 2.15 2.42 1dtoA1 MET 129 HB3 -0.50 0.06 -0.06 -0.04 2.03 1.49 1dtoA1 MET 129 HG2 0.15 -0.02 -0.20 -0.04 2.63 2.52 1dtoA1 MET 129 HG3 0.33 -0.03 -0.07 -0.04 2.56 2.75 1dtoA1 MET 129 HE3 -0.15 0.01 0.02 -0.04 2.10 1.93 1dtoA1 HIS 130 H -0.15 0.20 0.20 -0.55 8.41 8.12 1dtoA1 HIS 130 HA -0.12 0.26 0.98 -0.75 4.63 5.00 1dtoA1 HIS 130 HB2 -0.14 -0.02 0.13 -0.04 3.26 3.20 1dtoA1 HIS 130 HB3 -0.10 0.01 0.01 -0.04 3.20 3.08 1dtoA1 HIS 130 HD2 -0.09 -0.06 -0.64 -0.04 6.97 6.13 1dtoA1 HIS 130 HE1 -0.04 -0.01 -0.07 -0.04 7.75 7.59 1dtoA1 TYR 131 H 0.05 0.60 0.36 -0.55 8.29 8.75 1dtoA1 TYR 131 HA 0.06 0.15 0.76 -0.75 4.56 4.77 1dtoA1 TYR 131 HB2 0.06 -0.01 -0.05 -0.04 3.06 3.02 1dtoA1 TYR 131 HB3 0.11 0.05 -0.04 -0.04 2.98 3.05 1dtoA1 TYR 131 HD2 0.05 0.08 -0.13 -0.04 7.15 7.10 1dtoA1 TYR 131 HE2 -0.03 -0.01 -0.12 -0.04 6.85 6.65 1dtoA1 THR 132 H 0.09 0.19 0.12 -0.55 8.28 8.12 1dtoA1 THR 132 HA -0.29 0.20 0.86 -0.75 4.39 4.41 1dtoA1 THR 132 HB -0.21 0.04 0.07 -0.04 4.32 4.18 1dtoA1 THR 132 HG23 -1.31 0.00 -0.17 -0.04 1.22 -0.30 1dtoA1 ASN 133 H -0.69 0.71 0.37 -0.55 8.53 8.38 1dtoA1 ASN 133 HA -0.12 0.22 0.85 -0.75 4.76 4.96 1dtoA1 ASN 133 HB2 -0.29 -0.04 -0.08 -0.04 2.88 2.43 1dtoA1 ASN 133 HB3 -1.09 0.03 -0.03 -0.04 2.79 1.66 1dtoA1 ASN 133 HD21 0.08 -0.03 -0.60 -0.04 7.03 6.44 1dtoA1 ASN 133 HD22 0.11 0.00 -0.23 -0.04 7.74 7.58 1dtoA1 TRP 134 H 0.20 0.20 0.13 -0.55 7.97 7.95 1dtoA1 TRP 134 HA 0.10 0.18 0.70 -0.75 4.62 4.85 1dtoA1 TRP 134 HB2 -0.04 -0.04 -0.06 -0.04 3.23 3.05 1dtoA1 TRP 134 HB3 0.02 0.09 -0.12 -0.04 3.23 3.18 1dtoA1 TRP 134 HD1 -0.21 -0.07 -0.08 -0.04 7.22 6.83 1dtoA1 TRP 134 HE1 -0.08 0.43 -0.07 -0.04 10.20 10.44 1dtoA1 TRP 134 HE3 0.03 -0.08 -0.41 -0.04 7.59 7.09 1dtoA1 TRP 134 HZ2 0.01 0.02 -0.12 -0.04 7.44 7.30 1dtoA1 TRP 134 HZ3 0.02 -0.11 -0.12 -0.04 7.13 6.88 1dtoA1 TRP 134 HH2 0.03 -0.07 -0.07 -0.04 7.19 7.03 1dtoA1 THR 135 H 0.42 0.51 0.23 -0.55 8.28 8.89 1dtoA1 THR 135 HA 0.24 0.10 0.75 -0.75 4.39 4.72 1dtoA1 THR 135 HB 0.21 -0.04 0.14 -0.04 4.32 4.59 1dtoA1 THR 135 HG23 0.18 0.04 0.06 -0.04 1.22 1.46 1dtoA1 HIS 136 H 0.36 0.39 -0.05 -0.55 8.41 8.57 1dtoA1 HIS 136 HA -0.15 0.23 0.94 -0.75 4.63 4.90 1dtoA1 HIS 136 HB2 0.08 -0.05 0.09 -0.04 3.26 3.34 1dtoA1 HIS 136 HB3 -0.20 -0.01 -0.03 -0.04 3.20 2.92 1dtoA1 HIS 136 HD2 0.02 -0.01 -0.05 -0.04 6.97 6.88 1dtoA1 HIS 136 HE1 0.01 -0.00 -0.06 -0.04 7.75 7.65 1dtoA1 ILE 137 H -0.31 0.86 0.31 -0.55 8.25 8.56 1dtoA1 ILE 137 HA -0.26 0.20 0.96 -0.75 4.18 4.33 1dtoA1 ILE 137 HB -0.34 -0.03 0.02 -0.04 1.89 1.50 1dtoA1 ILE 137 HG12 -0.33 0.09 -0.09 -0.04 1.49 1.11 1dtoA1 ILE 137 HG13 -0.02 -0.09 -0.43 -0.04 1.21 0.63 1dtoA1 ILE 137 HG23 -0.52 0.01 -0.22 -0.04 0.93 0.16 1dtoA1 ILE 137 HD13 -0.08 -0.02 -0.17 -0.04 0.88 0.57 1dtoA1 TYR 138 H -0.01 0.73 0.18 -0.55 8.29 8.64 1dtoA1 TYR 138 HA -0.16 0.09 0.74 -0.75 4.56 4.48 1dtoA1 TYR 138 HB2 -0.04 0.09 0.13 -0.04 3.06 3.20 1dtoA1 TYR 138 HB3 -0.03 -0.04 -0.09 -0.04 2.98 2.77 1dtoA1 TYR 138 HD2 -0.09 0.12 -0.24 -0.04 7.15 6.90 1dtoA1 TYR 138 HE2 -0.23 -0.03 -0.15 -0.04 6.85 6.39 1dtoA1 ILE 139 H -0.20 0.69 0.24 -0.55 8.25 8.43 1dtoA1 ILE 139 HA -0.24 0.18 0.71 -0.75 4.18 4.08 1dtoA1 ILE 139 HB -0.42 -0.08 0.27 -0.04 1.89 1.61 1dtoA1 ILE 139 HG12 -0.48 0.09 -0.03 -0.04 1.49 1.03 1dtoA1 ILE 139 HG13 -0.76 -0.08 -0.05 -0.04 1.21 0.28 1dtoA1 ILE 139 HG23 -0.53 -0.00 -0.10 -0.04 0.93 0.26 1dtoA1 ILE 139 HD13 -0.67 0.02 -0.21 -0.04 0.88 -0.02 1dtoA1 CYS 140 H -0.07 0.30 0.15 -0.55 8.50 8.33 1dtoA1 CYS 140 HA 0.02 0.15 1.05 -0.75 4.58 5.05 1dtoA1 CYS 140 HB2 -0.01 0.03 0.19 -0.04 2.97 3.14 1dtoA1 CYS 140 HB3 -0.00 0.09 0.01 -0.04 2.97 3.03 1dtoA1 GLU 141 H 0.03 0.72 0.27 -0.55 8.60 9.07 1dtoA1 GLU 141 HA 0.01 0.22 0.79 -0.75 4.29 4.56 1dtoA1 GLU 141 HB2 0.05 -0.03 0.01 -0.04 2.09 2.08 1dtoA1 GLU 141 HB3 0.04 -0.16 0.16 -0.04 1.99 1.99 1dtoA1 GLU 141 HG2 0.04 0.08 -0.11 -0.04 2.34 2.31 1dtoA1 GLU 141 HG3 0.03 -0.01 -0.57 -0.04 2.34 1.76 1dtoA1 GLU 142 H 0.02 0.12 0.12 -0.55 8.60 8.31 1dtoA1 GLU 142 HA 0.00 0.12 0.36 -0.75 4.29 4.01 1dtoA1 GLU 142 HB2 0.01 -0.06 0.12 -0.04 2.09 2.13 1dtoA1 GLU 142 HB3 0.01 0.04 0.04 -0.04 1.99 2.04 1dtoA1 GLU 142 HG2 0.01 0.03 0.04 -0.04 2.34 2.37 1dtoA1 GLU 142 HG3 0.01 0.02 0.06 -0.04 2.34 2.39 1dtoA1 ALA 143 H 0.02 0.01 -0.19 -0.55 8.40 7.70 1dtoA1 ALA 143 HA 0.02 0.28 0.96 -0.75 4.34 4.84 1dtoA1 ALA 143 HB3 0.01 -0.00 -0.01 -0.04 1.41 1.37 1dtoA1 SER 144 H 0.03 0.23 -0.20 -0.55 8.46 7.98 1dtoA1 SER 144 HA 0.05 0.13 0.06 -0.75 4.49 3.97 1dtoA1 SER 144 HB2 0.07 0.01 0.08 -0.04 3.95 4.07 1dtoA1 SER 144 HB3 0.04 0.17 0.09 -0.04 3.93 4.20 1dtoA1 VAL 145 H 0.11 0.27 0.15 -0.55 8.24 8.22 1dtoA1 VAL 145 HA 0.10 0.36 0.80 -0.75 4.13 4.63 1dtoA1 VAL 145 HB 0.10 0.08 -0.16 -0.04 2.12 2.10 1dtoA1 VAL 145 HG13 0.26 -0.02 -0.13 -0.04 0.97 1.04 1dtoA1 VAL 145 HG23 0.21 -0.00 -0.30 -0.04 0.95 0.82 1dtoA1 THR 146 H 0.07 0.59 0.24 -0.55 8.28 8.63 1dtoA1 THR 146 HA 0.29 0.11 0.71 -0.75 4.39 4.75 1dtoA1 THR 146 HB 0.16 -0.01 0.09 -0.04 4.32 4.51 1dtoA1 THR 146 HG23 0.13 0.05 -0.03 -0.04 1.22 1.33 1dtoA1 VAL 147 H -0.03 0.11 0.12 -0.55 8.24 7.89 1dtoA1 VAL 147 HA -0.56 0.27 0.83 -0.75 4.13 3.92 1dtoA1 VAL 147 HB -0.99 -0.05 0.03 -0.04 2.12 1.07 1dtoA1 VAL 147 HG13 -0.21 -0.01 0.03 -0.04 0.97 0.74 1dtoA1 VAL 147 HG23 -0.92 0.02 -0.08 -0.04 0.95 -0.07 1dtoA1 VAL 148 H -0.36 0.85 0.44 -0.55 8.24 8.61 1dtoA1 VAL 148 HA -0.10 0.13 0.68 -0.75 4.13 4.08 1dtoA1 VAL 148 HB 0.02 -0.03 0.15 -0.04 2.12 2.23 1dtoA1 VAL 148 HG13 0.02 -0.00 -0.12 -0.04 0.97 0.83 1dtoA1 VAL 148 HG23 -0.37 0.03 -0.13 -0.04 0.95 0.44 1dtoA1 GLU 149 H -0.04 0.09 0.18 -0.55 8.60 8.29 1dtoA1 GLU 149 HA -0.05 0.34 0.87 -0.75 4.29 4.69 1dtoA1 GLU 149 HB2 -0.01 0.10 0.19 -0.04 2.09 2.33 1dtoA1 GLU 149 HB3 -0.08 -0.09 0.08 -0.04 1.99 1.86 1dtoA1 GLU 149 HG2 -0.02 -0.12 0.07 -0.04 2.34 2.24 1dtoA1 GLU 149 HG3 -0.02 0.08 -0.36 -0.04 2.34 1.99 1dtoA1 GLY 150 H 0.13 0.44 0.30 -0.55 8.43 8.75 1dtoA1 GLY 150 HA2 0.25 0.09 0.53 -0.51 4.01 4.37 1dtoA1 GLY 150 HA3 0.27 -0.07 0.46 -0.51 4.01 4.16 1dtoA1 GLN 151 H -0.20 0.74 0.50 -0.55 8.47 8.97 1dtoA1 GLN 151 HA -0.11 0.18 0.85 -0.75 4.36 4.52 1dtoA1 GLN 151 HB2 -1.50 -0.02 -0.04 -0.04 2.15 0.56 1dtoA1 GLN 151 HB3 -0.54 -0.06 0.02 -0.04 2.02 1.40 1dtoA1 GLN 151 HG2 -0.12 0.04 -0.06 -0.04 2.40 2.22 1dtoA1 GLN 151 HG3 -0.18 0.22 -0.23 -0.04 2.39 2.15 1dtoA1 GLN 151 HE21 0.08 -0.04 -0.05 -0.04 6.97 6.91 1dtoA1 GLN 151 HE22 -0.05 0.02 -0.02 -0.04 7.69 7.60 1dtoA1 VAL 152 H -0.04 0.23 0.14 -0.55 8.24 8.02 1dtoA1 VAL 152 HA 0.03 0.27 1.14 -0.75 4.13 4.82 1dtoA1 VAL 152 HB 0.11 -0.01 0.03 -0.04 2.12 2.20 1dtoA1 VAL 152 HG13 0.18 0.03 -0.12 -0.04 0.97 1.02 1dtoA1 VAL 152 HG23 0.10 0.01 -0.24 -0.04 0.95 0.78 1dtoA1 ASP 153 H 0.21 0.70 0.32 -0.55 8.40 9.08 1dtoA1 ASP 153 HA 0.26 0.19 0.83 -0.75 4.63 5.16 1dtoA1 ASP 153 HB2 0.47 0.17 -0.02 -0.04 2.71 3.29 1dtoA1 ASP 153 HB3 0.35 -0.39 0.00 -0.04 2.70 2.62 1dtoA1 TYR 154 H 0.18 0.18 0.13 -0.55 8.29 8.23 1dtoA1 TYR 154 HA 0.14 0.15 0.51 -0.75 4.56 4.62 1dtoA1 TYR 154 HB2 -0.16 0.13 0.04 -0.04 3.06 3.03 1dtoA1 TYR 154 HB3 -0.61 -0.06 0.09 -0.04 2.98 2.35 1dtoA1 TYR 154 HD2 -0.49 0.03 -0.25 -0.04 7.15 6.39 1dtoA1 TYR 154 HE2 -0.63 0.21 -0.03 -0.04 6.85 6.35 1dtoA1 TYR 155 H 0.05 0.02 -0.09 -0.55 8.29 7.73 1dtoA1 TYR 155 HA 0.19 0.13 0.52 -0.75 4.56 4.65 1dtoA1 TYR 155 HB2 -0.20 0.02 -0.04 -0.04 3.06 2.79 1dtoA1 TYR 155 HB3 -0.23 -0.01 0.02 -0.04 2.98 2.72 1dtoA1 TYR 155 HD2 0.13 -0.01 0.00 -0.04 7.15 7.24 1dtoA1 TYR 155 HE2 0.11 0.04 -0.01 -0.04 6.85 6.95 1dtoA1 GLY 156 H 0.02 0.09 -0.20 -0.55 8.43 7.80 1dtoA1 GLY 156 HA2 -2.44 0.03 0.13 -0.51 4.01 1.23 1dtoA1 GLY 156 HA3 -0.56 0.32 0.67 -0.51 4.01 3.94 1dtoA1 LEU 157 H -0.54 0.33 0.30 -0.55 8.37 7.92 1dtoA1 LEU 157 HA -0.24 0.33 1.13 -0.75 4.35 4.82 1dtoA1 LEU 157 HB2 -1.15 -0.12 0.10 -0.04 1.64 0.42 1dtoA1 LEU 157 HB3 -0.54 0.09 0.07 -0.04 1.64 1.23 1dtoA1 LEU 157 HG -0.31 -0.12 -0.10 -0.04 1.64 1.07 1dtoA1 LEU 157 HD13 0.11 -0.00 -0.20 -0.04 0.93 0.80 1dtoA1 LEU 157 HD23 0.01 0.02 -0.18 -0.04 0.89 0.70 1dtoA1 TYR 158 H -0.40 0.69 0.36 -0.55 8.29 8.39 1dtoA1 TYR 158 HA -0.41 0.15 0.98 -0.75 4.56 4.52 1dtoA1 TYR 158 HB2 -0.75 0.08 -0.28 -0.04 3.06 2.07 1dtoA1 TYR 158 HB3 -1.43 -0.07 -0.49 -0.04 2.98 0.95 1dtoA1 TYR 158 HD2 -0.28 0.03 -0.40 -0.04 7.15 6.46 1dtoA1 TYR 158 HE2 -0.03 0.00 -0.35 -0.04 6.85 6.44 1dtoA1 TYR 159 H -0.26 0.60 0.34 -0.55 8.29 8.42 1dtoA1 TYR 159 HA -0.06 0.26 0.65 -0.75 4.56 4.66 1dtoA1 TYR 159 HB2 0.02 -0.03 0.01 -0.04 3.06 3.02 1dtoA1 TYR 159 HB3 0.08 0.08 -0.11 -0.04 2.98 2.99 1dtoA1 TYR 159 HD2 0.16 -0.03 -0.34 -0.04 7.15 6.90 1dtoA1 TYR 159 HE2 0.03 -0.01 -0.12 -0.04 6.85 6.71 1dtoA1 VAL 160 H 0.22 0.26 0.12 -0.55 8.24 8.29 1dtoA1 VAL 160 HA 0.11 0.36 0.85 -0.75 4.13 4.70 1dtoA1 VAL 160 HB 0.11 -0.01 0.09 -0.04 2.12 2.28 1dtoA1 VAL 160 HG13 0.07 -0.03 -0.40 -0.04 0.97 0.57 1dtoA1 VAL 160 HG23 0.17 -0.00 -0.20 -0.04 0.95 0.87 1dtoA1 HIS 161 H 0.21 0.76 0.12 -0.55 8.41 8.96 1dtoA1 HIS 161 HA 0.09 0.11 0.78 -0.75 4.63 4.86 1dtoA1 HIS 161 HB2 0.28 0.03 -0.13 -0.04 3.26 3.41 1dtoA1 HIS 161 HB3 0.22 0.05 0.07 -0.04 3.20 3.49 1dtoA1 HIS 161 HD2 0.09 0.01 -0.11 -0.04 6.97 6.91 1dtoA1 HIS 161 HE1 0.03 -0.02 -0.04 -0.04 7.75 7.68 1dtoA1 GLU 162 H -0.12 0.20 0.07 -0.55 8.60 8.20 1dtoA1 GLU 162 HA -0.13 0.05 0.35 -0.75 4.29 3.80 1dtoA1 GLU 162 HB2 -0.33 0.16 -0.31 -0.04 2.09 1.57 1dtoA1 GLU 162 HB3 -0.13 0.02 0.24 -0.04 1.99 2.08 1dtoA1 GLU 162 HG2 -0.17 0.01 0.04 -0.04 2.34 2.19 1dtoA1 GLU 162 HG3 -0.60 -0.03 -0.05 -0.04 2.34 1.62 1dtoA1 GLY 163 H 0.00 0.05 -0.32 -0.55 8.43 7.62 1dtoA1 GLY 163 HA2 0.01 -0.01 0.20 -0.51 4.01 3.71 1dtoA1 GLY 163 HA3 -0.00 0.14 0.30 -0.51 4.01 3.94 1dtoA1 ILE 164 H 0.02 0.50 -0.57 -0.55 8.25 7.66 1dtoA1 ILE 164 HA 0.01 0.15 0.75 -0.75 4.18 4.33 1dtoA1 ILE 164 HB 0.05 0.04 0.09 -0.04 1.89 2.03 1dtoA1 ILE 164 HG12 0.01 -0.02 -0.06 -0.04 1.49 1.37 1dtoA1 ILE 164 HG13 -0.00 0.11 -0.11 -0.04 1.21 1.17 1dtoA1 ILE 164 HG23 0.01 0.00 -0.14 -0.04 0.93 0.76 1dtoA1 ILE 164 HD13 0.02 -0.01 -0.01 -0.04 0.88 0.84 1dtoA1 ARG 165 H -0.01 0.17 0.16 -0.55 8.46 8.23 1dtoA1 ARG 165 HA -0.02 0.19 0.85 -0.75 4.34 4.61 1dtoA1 ARG 165 HB2 -0.06 0.00 0.03 -0.04 1.90 1.83 1dtoA1 ARG 165 HB3 -0.07 -0.01 0.14 -0.04 1.80 1.82 1dtoA1 ARG 165 HG2 -0.37 -0.03 -0.45 -0.04 1.67 0.78 1dtoA1 ARG 165 HG3 -0.33 0.02 -0.18 -0.04 1.67 1.15 1dtoA1 ARG 165 HD2 -0.12 -0.00 -0.07 -0.04 3.22 2.98 1dtoA1 ARG 165 HD3 -0.67 -0.05 -0.16 -0.04 3.22 2.30 1dtoA1 THR 166 H -0.27 0.85 0.33 -0.55 8.28 8.64 1dtoA1 THR 166 HA -0.10 0.14 0.89 -0.75 4.39 4.56 1dtoA1 THR 166 HB -1.04 -0.04 0.06 -0.04 4.32 3.26 1dtoA1 THR 166 HG23 -0.08 0.01 -0.22 -0.04 1.22 0.89 1dtoA1 TYR 167 H 0.11 0.16 0.07 -0.55 8.29 8.08 1dtoA1 TYR 167 HA -0.12 0.14 0.76 -0.75 4.56 4.59 1dtoA1 TYR 167 HB2 -0.11 -0.02 0.07 -0.04 3.06 2.95 1dtoA1 TYR 167 HB3 -0.18 0.07 -0.11 -0.04 2.98 2.72 1dtoA1 TYR 167 HD2 -0.19 0.08 -0.14 -0.04 7.15 6.86 1dtoA1 TYR 167 HE2 -0.17 -0.06 -0.20 -0.04 6.85 6.39 1dtoA1 PHE 168 H -0.44 0.46 0.33 -0.55 8.34 8.14 1dtoA1 PHE 168 HA 0.06 0.21 0.90 -0.75 4.62 5.02 1dtoA1 PHE 168 HB2 0.11 -0.09 0.10 -0.04 3.15 3.23 1dtoA1 PHE 168 HB3 0.14 0.04 0.01 -0.04 3.06 3.21 1dtoA1 PHE 168 HD2 0.17 -0.02 -0.24 -0.04 7.28 7.15 1dtoA1 PHE 168 HE2 0.19 0.09 -0.19 -0.04 7.38 7.42 1dtoA1 PHE 168 HZ 0.15 -0.08 -0.01 -0.04 7.32 7.34 1dtoA1 VAL 169 H -0.40 0.39 0.24 -0.55 8.24 7.92 1dtoA1 VAL 169 HA -0.02 0.20 0.52 -0.75 4.13 4.07 1dtoA1 VAL 169 HB -0.39 -0.16 0.16 -0.04 2.12 1.69 1dtoA1 VAL 169 HG13 -0.31 -0.01 -0.16 -0.04 0.97 0.45 1dtoA1 VAL 169 HG23 0.19 0.03 -0.07 -0.04 0.95 1.06 1dtoA1 GLN 170 H -0.10 0.24 0.05 -0.55 8.47 8.12 1dtoA1 GLN 170 HA -0.31 0.28 0.99 -0.75 4.36 4.56 1dtoA1 GLN 170 HB2 -0.09 -0.02 0.14 -0.04 2.15 2.14 1dtoA1 GLN 170 HB3 -0.13 -0.03 0.03 -0.04 2.02 1.84 1dtoA1 GLN 170 HG2 -0.29 0.04 -0.04 -0.04 2.40 2.06 1dtoA1 GLN 170 HG3 -0.08 -0.00 -0.24 -0.04 2.39 2.03 1dtoA1 GLN 170 HE21 -0.10 0.04 -0.02 -0.04 6.97 6.84 1dtoA1 GLN 170 HE22 -0.13 -0.05 -0.02 -0.04 7.69 7.45 1dtoA1 PHE 171 H -0.46 0.86 0.25 -0.55 8.34 8.43 1dtoA1 PHE 171 HA -0.32 0.01 0.07 -0.75 4.62 3.62 1dtoA1 PHE 171 HB2 -0.79 0.13 -0.02 -0.04 3.15 2.43 1dtoA1 PHE 171 HB3 -1.08 -0.03 -0.02 -0.04 3.06 1.89 1dtoA1 PHE 171 HD2 -0.45 0.17 -0.24 -0.04 7.28 6.72 1dtoA1 PHE 171 HE2 -0.58 0.13 -0.18 -0.04 7.38 6.71 1dtoA1 PHE 171 HZ -0.20 0.03 -0.25 -0.04 7.32 6.86 1dtoA1 LYS 172 H -0.07 0.14 -0.25 -0.55 8.42 7.69 1dtoA1 LYS 172 HA -0.14 0.08 0.42 -0.75 4.32 3.93 1dtoA1 LYS 172 HB2 0.28 0.00 0.06 -0.04 1.87 2.17 1dtoA1 LYS 172 HB3 0.07 0.02 -0.04 -0.04 1.79 1.79 1dtoA1 LYS 172 HG2 0.13 0.02 -0.01 -0.04 1.46 1.56 1dtoA1 LYS 172 HG3 0.40 0.02 0.03 -0.04 1.46 1.87 1dtoA1 LYS 172 HD2 0.25 0.00 -0.01 -0.04 1.69 1.89 1dtoA1 LYS 172 HD3 0.12 -0.01 -0.04 -0.04 1.68 1.71 1dtoA1 LYS 172 HE2 0.08 0.01 -0.03 -0.04 2.99 3.00 1dtoA1 LYS 172 HE3 0.13 0.02 -0.02 -0.04 2.99 3.09 1dtoA1 ASP 173 H -0.06 0.35 -0.21 -0.55 8.40 7.94 1dtoA1 ASP 173 HA -0.05 0.08 0.48 -0.75 4.63 4.39 1dtoA1 ASP 173 HB2 -0.01 0.06 0.13 -0.04 2.71 2.85 1dtoA1 ASP 173 HB3 -0.03 0.02 0.00 -0.04 2.70 2.66 1dtoA1 ASP 174 H -0.01 0.20 -0.10 -0.55 8.40 7.94 1dtoA1 ASP 174 HA -0.23 0.11 0.49 -0.75 4.63 4.24 1dtoA1 ASP 174 HB2 0.21 0.04 0.08 -0.04 2.71 3.01 1dtoA1 ASP 174 HB3 0.03 0.01 -0.04 -0.04 2.70 2.67 1dtoA1 ALA 175 H -0.26 0.39 -0.15 -0.55 8.40 7.82 1dtoA1 ALA 175 HA -0.70 0.00 0.42 -0.75 4.34 3.31 1dtoA1 ALA 175 HB3 0.13 0.03 0.05 -0.04 1.41 1.58 1dtoA1 GLU 176 H -0.10 0.45 -0.24 -0.55 8.60 8.16 1dtoA1 GLU 176 HA -0.02 0.14 0.47 -0.75 4.29 4.13 1dtoA1 GLU 176 HB2 -0.05 0.07 0.08 -0.04 2.09 2.14 1dtoA1 GLU 176 HB3 -0.03 -0.04 0.09 -0.04 1.99 1.97 1dtoA1 GLU 176 HG2 0.05 -0.03 -0.01 -0.04 2.34 2.32 1dtoA1 GLU 176 HG3 0.06 0.06 0.05 -0.04 2.34 2.48 1dtoA1 LYS 177 H -0.30 0.18 -0.51 -0.55 8.42 7.24 1dtoA1 LYS 177 HA -0.23 0.11 0.78 -0.75 4.32 4.24 1dtoA1 LYS 177 HB2 -0.32 0.02 0.06 -0.04 1.87 1.59 1dtoA1 LYS 177 HB3 -0.84 0.04 0.10 -0.04 1.79 1.05 1dtoA1 LYS 177 HG2 -0.81 -0.01 -0.04 -0.04 1.46 0.56 1dtoA1 LYS 177 HG3 -0.28 -0.01 0.09 -0.04 1.46 1.21 1dtoA1 LYS 177 HD2 -0.20 -0.01 -0.02 -0.04 1.69 1.42 1dtoA1 LYS 177 HD3 -0.36 -0.04 -0.03 -0.04 1.68 1.21 1dtoA1 LYS 177 HE2 -0.07 -0.01 -0.00 -0.04 2.99 2.86 1dtoA1 LYS 177 HE3 -0.11 0.01 0.01 -0.04 2.99 2.86 1dtoA1 TYR 178 H -0.27 0.17 -0.08 -0.55 8.29 7.57 1dtoA1 TYR 178 HA -0.07 0.21 1.13 -0.75 4.56 5.07 1dtoA1 TYR 178 HB2 -0.30 -0.01 0.07 -0.04 3.06 2.78 1dtoA1 TYR 178 HB3 -0.10 -0.06 0.03 -0.04 2.98 2.81 1dtoA1 TYR 178 HD2 -0.19 0.02 -0.02 -0.04 7.15 6.91 1dtoA1 TYR 178 HE2 -0.05 -0.05 -0.02 -0.04 6.85 6.68 1dtoA1 SER 179 H -0.07 0.36 0.23 -0.55 8.46 8.44 1dtoA1 SER 179 HA 0.07 0.09 0.52 -0.75 4.49 4.41 1dtoA1 SER 179 HB2 0.09 -0.09 0.13 -0.04 3.95 4.05 1dtoA1 SER 179 HB3 0.08 0.14 0.20 -0.04 3.93 4.31 1dtoA1 LYS 180 H 0.08 0.02 0.23 -0.55 8.42 8.19 1dtoA1 LYS 180 HA 0.05 0.25 0.89 -0.75 4.32 4.76 1dtoA1 LYS 180 HB2 0.05 0.02 0.08 -0.04 1.87 1.97 1dtoA1 LYS 180 HB3 0.06 -0.05 0.12 -0.04 1.79 1.88 1dtoA1 LYS 180 HG2 0.05 0.01 0.08 -0.04 1.46 1.56 1dtoA1 LYS 180 HG3 0.04 0.01 0.05 -0.04 1.46 1.52 1dtoA1 LYS 180 HD2 0.03 -0.01 0.01 -0.04 1.69 1.68 1dtoA1 LYS 180 HD3 0.04 -0.02 -0.04 -0.04 1.68 1.62 1dtoA1 LYS 180 HE2 0.03 0.01 0.00 -0.04 2.99 2.99 1dtoA1 LYS 180 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.94 1dtoA1 ASN 181 H 0.11 0.02 0.19 -0.55 8.53 8.31 1dtoA1 ASN 181 HA 0.10 0.18 0.82 -0.75 4.76 5.11 1dtoA1 ASN 181 HB2 0.10 -0.01 0.19 -0.04 2.88 3.12 1dtoA1 ASN 181 HB3 0.10 -0.01 0.11 -0.04 2.79 2.95 1dtoA1 ASN 181 HD21 0.04 0.00 0.02 -0.04 7.03 7.05 1dtoA1 ASN 181 HD22 0.05 0.00 0.02 -0.04 7.74 7.77 1dtoA1 LYS 182 H 0.13 0.16 0.01 -0.55 8.42 8.17 1dtoA1 LYS 182 HA 0.46 0.19 0.76 -0.75 4.32 4.97 1dtoA1 LYS 182 HB2 0.22 0.08 -0.01 -0.04 1.87 2.12 1dtoA1 LYS 182 HB3 0.15 -0.02 0.17 -0.04 1.79 2.05 1dtoA1 LYS 182 HG2 0.49 -0.02 0.03 -0.04 1.46 1.91 1dtoA1 LYS 182 HG3 0.44 0.01 0.01 -0.04 1.46 1.88 1dtoA1 LYS 182 HD2 0.18 0.02 0.03 -0.04 1.69 1.88 1dtoA1 LYS 182 HD3 0.13 0.00 0.09 -0.04 1.68 1.85 1dtoA1 LYS 182 HE2 0.45 -0.04 -0.00 -0.04 2.99 3.36 1dtoA1 LYS 182 HE3 0.21 -0.00 0.01 -0.04 2.99 3.16 1dtoA1 VAL 183 H 0.28 0.40 -0.36 -0.55 8.24 8.01 1dtoA1 VAL 183 HA -0.35 0.09 0.59 -0.75 4.13 3.71 1dtoA1 VAL 183 HB 0.02 -0.05 0.02 -0.04 2.12 2.07 1dtoA1 VAL 183 HG13 -0.06 -0.00 -0.13 -0.04 0.97 0.74 1dtoA1 VAL 183 HG23 -0.11 0.01 0.02 -0.04 0.95 0.82 1dtoA1 TRP 184 H -0.60 0.16 0.12 -0.55 7.97 7.11 1dtoA1 TRP 184 HA -0.01 0.31 0.85 -0.75 4.62 5.01 1dtoA1 TRP 184 HB2 -0.49 -0.03 -0.10 -0.04 3.23 2.57 1dtoA1 TRP 184 HB3 -0.09 0.04 -0.25 -0.04 3.23 2.89 1dtoA1 TRP 184 HD1 -0.40 -0.03 -0.39 -0.04 7.22 6.36 1dtoA1 TRP 184 HE1 -0.93 0.58 0.02 -0.04 10.20 9.83 1dtoA1 TRP 184 HE3 0.28 0.06 -0.35 -0.04 7.59 7.53 1dtoA1 TRP 184 HZ2 -0.24 -0.02 -0.09 -0.04 7.44 7.05 1dtoA1 TRP 184 HZ3 0.17 0.01 -0.13 -0.04 7.13 7.14 1dtoA1 TRP 184 HH2 0.11 -0.04 -0.09 -0.04 7.19 7.14 1dtoA1 GLU 185 H 0.13 0.44 0.26 -0.55 8.60 8.88 1dtoA1 GLU 185 HA 0.10 0.32 0.98 -0.75 4.29 4.93 1dtoA1 GLU 185 HB2 0.12 -0.07 0.11 -0.04 2.09 2.21 1dtoA1 GLU 185 HB3 -0.04 -0.02 -0.04 -0.04 1.99 1.85 1dtoA1 GLU 185 HG2 -0.00 0.03 -0.00 -0.04 2.34 2.32 1dtoA1 GLU 185 HG3 0.04 0.01 -0.40 -0.04 2.34 1.96 1dtoA1 VAL 186 H 0.05 0.60 0.28 -0.55 8.24 8.62 1dtoA1 VAL 186 HA -0.08 0.22 1.01 -0.75 4.13 4.53 1dtoA1 VAL 186 HB 0.09 -0.08 0.15 -0.04 2.12 2.25 1dtoA1 VAL 186 HG13 0.06 0.01 -0.21 -0.04 0.97 0.79 1dtoA1 VAL 186 HG23 0.08 0.04 -0.06 -0.04 0.95 0.98 1dtoA1 HIS 187 H 0.13 0.86 0.39 -0.55 8.41 9.24 1dtoA1 HIS 187 HA 0.01 0.14 0.98 -0.75 4.63 5.01 1dtoA1 HIS 187 HB2 -0.04 -0.00 0.19 -0.04 3.26 3.37 1dtoA1 HIS 187 HB3 -0.01 -0.04 0.01 -0.04 3.20 3.12 1dtoA1 HIS 187 HD2 -0.05 0.15 -0.15 -0.04 6.97 6.88 1dtoA1 HIS 187 HE1 -0.00 0.01 -0.05 -0.04 7.75 7.66 1dtoA1 ALA 188 H 0.07 0.14 0.04 -0.55 8.40 8.11 1dtoA1 ALA 188 HA 0.13 0.26 0.94 -0.75 4.34 4.91 1dtoA1 ALA 188 HB3 0.15 0.02 -0.12 -0.04 1.41 1.43 1dtoA1 GLY 189 H 0.07 0.05 0.04 -0.55 8.43 8.05 1dtoA1 GLY 189 HA2 0.02 0.00 0.30 -0.51 4.01 3.82 1dtoA1 GLY 189 HA3 -0.01 0.21 0.76 -0.51 4.01 4.46 1dtoA1 GLY 190 H 0.03 0.01 -0.04 -0.55 8.43 7.88 1dtoA1 GLY 190 HA2 0.01 0.13 0.55 -0.51 4.01 4.19 1dtoA1 GLY 190 HA3 0.01 0.05 0.23 -0.51 4.01 3.79 1dtoA1 GLN 191 H 0.00 0.13 0.10 -0.55 8.47 8.16 1dtoA1 GLN 191 HA -0.01 -0.01 0.36 -0.75 4.36 3.94 1dtoA1 GLN 191 HB2 -0.00 -0.03 0.14 -0.04 2.15 2.22 1dtoA1 GLN 191 HB3 0.00 -0.01 0.11 -0.04 2.02 2.08 1dtoA1 GLN 191 HG2 -0.02 0.22 -0.06 -0.04 2.40 2.50 1dtoA1 GLN 191 HG3 -0.02 -0.05 0.08 -0.04 2.39 2.35 1dtoA1 GLN 191 HE21 -0.01 -0.02 0.02 -0.04 6.97 6.92 1dtoA1 GLN 191 HE22 -0.01 0.04 0.01 -0.04 7.69 7.69 1dtoA1 VAL 192 H -0.06 0.04 0.22 -0.55 8.24 7.89 1dtoA1 VAL 192 HA -0.23 0.20 0.68 -0.75 4.13 4.02 1dtoA1 VAL 192 HB -0.13 -0.04 0.03 -0.04 2.12 1.94 1dtoA1 VAL 192 HG13 -0.42 0.00 -0.20 -0.04 0.97 0.32 1dtoA1 VAL 192 HG23 -0.21 -0.02 0.08 -0.04 0.95 0.76 1dtoA1 ILE 193 H -0.07 0.67 0.38 -0.55 8.25 8.68 1dtoA1 ILE 193 HA 0.00 0.16 0.98 -0.75 4.18 4.56 1dtoA1 ILE 193 HB 0.14 -0.07 0.09 -0.04 1.89 2.01 1dtoA1 ILE 193 HG12 0.06 0.03 -0.12 -0.04 1.49 1.42 1dtoA1 ILE 193 HG13 0.04 0.09 -0.08 -0.04 1.21 1.21 1dtoA1 ILE 193 HG23 0.14 -0.00 -0.15 -0.04 0.93 0.88 1dtoA1 ILE 193 HD13 0.13 -0.02 -0.27 -0.04 0.88 0.68 1dtoA1 LEU 194 H -0.05 0.17 0.12 -0.55 8.37 8.06 1dtoA1 LEU 194 HA -0.05 0.21 0.89 -0.75 4.35 4.64 1dtoA1 LEU 194 HB2 -0.12 0.03 0.02 -0.04 1.64 1.52 1dtoA1 LEU 194 HB3 -0.14 0.02 0.11 -0.04 1.64 1.59 1dtoA1 LEU 194 HG -0.07 0.01 -0.12 -0.04 1.64 1.42 1dtoA1 LEU 194 HD13 -0.06 0.00 -0.02 -0.04 0.93 0.81 1dtoA1 LEU 194 HD23 -0.05 0.01 -0.17 -0.04 0.89 0.63 1dtoA1 CYS 195 H -0.39 0.15 0.18 -0.55 8.50 7.89 1dtoA1 CYS 195 HA -2.02 0.05 0.53 -0.75 4.58 2.39 1dtoA1 CYS 195 HB2 -0.71 -0.00 0.20 -0.04 2.97 2.41 1dtoA1 CYS 195 HB3 -0.41 0.00 0.18 -0.04 2.97 2.70 1dtoA1 PRO 196 HA -0.18 0.17 0.64 -0.51 4.44 4.56 1dtoA1 PRO 196 HB2 -0.06 -0.01 0.09 -0.04 2.28 2.26 1dtoA1 PRO 196 HB3 -0.12 0.04 0.10 -0.04 2.02 2.00 1dtoA1 PRO 196 HG2 -0.08 0.01 0.03 -0.04 2.03 1.95 1dtoA1 PRO 196 HG3 -0.18 -0.05 0.09 -0.04 2.03 1.85 1dtoA1 PRO 196 HD2 -0.71 0.05 0.22 -0.04 3.68 3.19 1dtoA1 PRO 196 HD3 -1.12 0.18 0.27 -0.04 3.65 2.94 1dtoA1 THR 197 H -0.23 0.07 -0.15 -0.55 8.28 7.41 1dtoA1 THR 197 HA -0.05 0.19 0.87 -0.75 4.39 4.65 1dtoA1 THR 197 HB 0.01 -0.03 0.10 -0.04 4.32 4.36 1dtoA1 THR 197 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.13 1dtoA1 SER 198 H 0.00 0.08 0.12 -0.55 8.46 8.11 1dtoA1 SER 198 HA -0.16 0.08 0.29 -0.75 4.49 3.95 1dtoA1 SER 198 HB2 0.15 -0.02 0.05 -0.04 3.95 4.10 1dtoA1 SER 198 HB3 -0.36 0.06 0.02 -0.04 3.93 3.61 1dtoA1 VAL 199 H -0.30 0.15 0.20 -0.55 8.24 7.74 1dtoA1 VAL 199 HA -0.08 0.15 0.82 -0.75 4.13 4.27 1dtoA1 VAL 199 HB -0.18 -0.03 0.13 -0.04 2.12 2.00 1dtoA1 VAL 199 HG13 -0.08 -0.00 -0.10 -0.04 0.97 0.75 1dtoA1 VAL 199 HG23 -0.15 0.04 -0.02 -0.04 0.95 0.78 1dtoA1 PHE 200 H 0.08 0.21 0.16 -0.55 8.34 8.24 1dtoA1 PHE 200 HA -0.02 0.19 1.11 -0.75 4.62 5.15 1dtoA1 PHE 200 HB2 -0.01 0.02 0.01 -0.04 3.15 3.13 1dtoA1 PHE 200 HB3 -0.01 0.07 -0.04 -0.04 3.06 3.05 1dtoA1 PHE 200 HD2 -0.01 0.01 -0.10 -0.04 7.28 7.13 1dtoA1 PHE 200 HE2 -0.01 -0.01 -0.08 -0.04 7.38 7.23 1dtoA1 PHE 200 HZ -0.01 -0.02 -0.06 -0.04 7.32 7.19 1dtoA1 SER 201 H 0.17 0.12 0.07 -0.55 8.46 8.28 1dtoA1 SER 201 HA 0.06 0.08 0.24 -0.75 4.49 4.11 1dtoA1 SER 201 HB2 0.10 0.03 0.01 -0.04 3.95 4.05 1dtoA1 SER 201 HB3 0.07 0.04 0.07 -0.04 3.93 4.06