============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. TRP 2 1.040 9.604 9.696 30.422 -99.200 -91.000 TRP6 2 1.020 10.531 7.524 30.608 -99.200 -91.000 TYR 4 0.840 10.164 2.295 31.557 -99.200 -91.000 PHE 5 1.000 1.253 0.268 37.283 -99.200 -91.000 TRP 13 1.040 5.879 6.448 27.661 -99.200 -91.000 TRP6 13 1.020 7.647 4.972 27.120 -99.200 -91.000 TYR 17 0.840 7.752 12.875 26.031 -99.200 -91.000 HIS 31 0.900 9.369 -12.808 14.717 -99.200 -91.000 TYR 37 0.840 25.466 -14.447 6.755 -99.200 -91.000 PHE 46 1.000 32.992 -3.364 20.465 -99.200 -91.000 TYR 49 0.840 33.670 0.502 24.073 -99.200 -91.000 PHE 57 1.000 35.236 7.444 33.490 -99.200 -91.000 HIS 64 0.900 12.341 8.389 33.729 -99.200 -91.000 HIS 75 0.900 37.000 6.209 19.167 -99.200 -91.000 TYR 83 0.840 27.126 6.601 14.960 -99.200 -91.000 HIS 89 0.900 20.257 3.410 29.143 -99.200 -91.000 HIS 91 0.900 16.076 0.010 29.385 -99.200 -91.000 TRP 92 1.040 15.582 -3.226 37.040 -99.200 -91.000 TRP6 92 1.020 16.978 -1.350 36.661 -99.200 -91.000 HIS 99 0.900 11.639 -14.297 33.244 -99.200 -91.000 HIS 103 0.900 16.248 -4.474 21.224 -99.200 -91.000 HIS 109 0.900 10.533 -9.476 27.782 -99.200 -91.000 PHE 110 1.000 18.195 -13.509 26.082 -99.200 -91.000 HIS 115 0.900 19.218 -0.543 25.791 -99.200 -91.000 HIS 118 0.900 28.731 3.832 21.757 -99.200 -91.000 TYR 119 0.840 28.409 12.375 20.890 -99.200 -91.000 TYR 124 0.840 24.146 15.294 14.188 -99.200 -91.000 PHE 149 1.000 30.294 -11.682 41.489 -99.200 -91.000 TYR 153 0.840 27.303 -6.635 32.819 -99.200 -91.000 PHE 157 1.000 24.787 -5.088 38.068 -99.200 -91.000 HIS 159 0.900 30.715 1.855 42.758 -99.200 -91.000 HIS 162 0.900 27.310 3.634 48.857 -99.200 -91.000 TYR 165 0.840 15.916 6.010 48.586 -99.200 -91.000 PHE 171 1.000 31.900 11.565 41.958 -99.200 -91.000 PHE 175 1.000 33.702 -0.954 34.529 -99.200 -91.000 TYR 188 0.840 26.905 -6.831 14.121 -99.200 -91.000 TYR 189 0.840 19.743 -11.062 16.931 -99.200 -91.000 TYR 191 0.840 16.077 -2.776 15.538 -99.200 -91.000 TRP 206 1.040 17.965 0.353 18.660 -99.200 -91.000 TRP6 206 1.020 18.502 0.121 20.951 -99.200 -91.000 PHE 209 1.000 27.592 -6.410 20.874 -99.200 -91.000 TYR 228 0.840 13.131 1.955 47.020 -99.200 -91.000 HIS 231 0.900 13.621 13.665 44.240 -99.200 -91.000 PHE 244 1.000 9.781 -5.125 30.699 -99.200 -91.000 PHE 250 1.000 11.471 -5.101 12.092 -99.200 -91.000 TYR 256 0.840 18.899 -6.970 6.101 -99.200 -91.000 PHE 259 1.000 23.239 -14.273 14.519 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jd0A1 LYS 4 HA 0.11 -0.07 0.21 -0.75 4.32 3.81 1jd0A1 LYS 4 HB2 0.06 -0.05 -0.00 -0.04 1.87 1.84 1jd0A1 LYS 4 HB3 0.00 0.03 -0.04 -0.04 1.79 1.74 1jd0A1 LYS 4 HG2 0.02 0.01 0.04 -0.04 1.46 1.49 1jd0A1 LYS 4 HG3 0.05 -0.02 0.03 -0.04 1.46 1.47 1jd0A1 LYS 4 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 1jd0A1 LYS 4 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.65 1jd0A1 LYS 4 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1jd0A1 LYS 4 HE3 0.02 -0.02 0.00 -0.04 2.99 2.96 1jd0A1 TRP 5 H -0.21 0.18 0.15 -0.55 7.97 7.54 1jd0A1 TRP 5 HA 0.09 0.21 0.87 -0.75 4.62 5.03 1jd0A1 TRP 5 HB2 -0.37 0.08 0.11 -0.04 3.23 3.01 1jd0A1 TRP 5 HB3 -0.17 0.02 -0.11 -0.04 3.23 2.92 1jd0A1 TRP 5 HD1 -0.22 0.00 -0.08 -0.04 7.22 6.89 1jd0A1 TRP 5 HE1 -0.45 -0.00 -0.05 -0.04 10.20 9.65 1jd0A1 TRP 5 HE3 -0.33 0.20 -0.26 -0.04 7.59 7.16 1jd0A1 TRP 5 HZ2 -0.85 -0.03 -0.07 -0.04 7.44 6.45 1jd0A1 TRP 5 HZ3 -1.18 0.01 -0.16 -0.04 7.13 5.76 1jd0A1 TRP 5 HH2 -0.38 -0.01 -0.08 -0.04 7.19 6.69 1jd0A1 THR 6 H 0.53 0.66 0.17 -0.55 8.28 9.09 1jd0A1 THR 6 HA -0.03 0.22 0.75 -0.75 4.39 4.58 1jd0A1 THR 6 HB 0.15 -0.10 0.19 -0.04 4.32 4.52 1jd0A1 THR 6 HG23 0.03 0.02 -0.26 -0.04 1.22 0.97 1jd0A1 TYR 7 H 0.35 0.20 0.18 -0.55 8.29 8.46 1jd0A1 TYR 7 HA 0.30 0.13 0.94 -0.75 4.56 5.18 1jd0A1 TYR 7 HB2 0.10 0.03 0.13 -0.04 3.06 3.28 1jd0A1 TYR 7 HB3 0.01 0.14 0.31 -0.04 2.98 3.39 1jd0A1 TYR 7 HD2 0.12 0.03 0.01 -0.04 7.15 7.27 1jd0A1 TYR 7 HE2 0.32 0.01 -0.19 -0.04 6.85 6.95 1jd0A1 PHE 8 H 0.25 0.18 -0.01 -0.55 8.34 8.21 1jd0A1 PHE 8 HA 0.02 0.08 0.63 -0.75 4.62 4.60 1jd0A1 PHE 8 HB2 0.02 0.18 -0.04 -0.04 3.15 3.28 1jd0A1 PHE 8 HB3 0.05 -0.01 0.00 -0.04 3.06 3.06 1jd0A1 PHE 8 HD2 0.01 0.03 -0.00 -0.04 7.28 7.28 1jd0A1 PHE 8 HE2 0.01 -0.00 -0.01 -0.04 7.38 7.34 1jd0A1 PHE 8 HZ 0.01 -0.01 -0.00 -0.04 7.32 7.28 1jd0A1 GLY 9 H -0.83 0.14 0.12 -0.55 8.43 7.32 1jd0A1 GLY 9 HA2 -0.67 0.06 0.33 -0.51 4.01 3.22 1jd0A1 GLY 9 HA3 -0.36 0.22 0.76 -0.51 4.01 4.12 1jd0A1 PRO 10 HA -0.05 0.06 0.38 -0.51 4.44 4.32 1jd0A1 PRO 10 HB2 -0.01 0.06 0.02 -0.04 2.28 2.32 1jd0A1 PRO 10 HB3 -0.01 0.05 0.08 -0.04 2.02 2.10 1jd0A1 PRO 10 HG2 -0.03 0.07 0.08 -0.04 2.03 2.10 1jd0A1 PRO 10 HG3 -0.06 0.03 0.09 -0.04 2.03 2.04 1jd0A1 PRO 10 HD2 -0.08 0.17 0.19 -0.04 3.68 3.92 1jd0A1 PRO 10 HD3 -0.17 0.09 0.22 -0.04 3.65 3.74 1jd0A1 ASP 11 H 0.02 0.10 -0.42 -0.55 8.40 7.56 1jd0A1 ASP 11 HA 0.15 0.24 0.78 -0.75 4.63 5.04 1jd0A1 ASP 11 HB2 0.13 -0.05 -0.07 -0.04 2.71 2.67 1jd0A1 ASP 11 HB3 0.23 0.11 0.18 -0.04 2.70 3.18 1jd0A1 GLY 12 H 0.01 0.48 -0.54 -0.55 8.43 7.83 1jd0A1 GLY 12 HA2 0.16 0.16 0.02 -0.51 4.01 3.84 1jd0A1 GLY 12 HA3 -0.05 -0.01 0.07 -0.51 4.01 3.51 1jd0A1 GLU 13 H -0.40 0.19 0.11 -0.55 8.60 7.95 1jd0A1 GLU 13 HA -2.96 0.11 0.35 -0.75 4.29 1.04 1jd0A1 GLU 13 HB2 -1.30 0.07 0.13 -0.04 2.09 0.94 1jd0A1 GLU 13 HB3 -1.25 0.10 0.21 -0.04 1.99 1.01 1jd0A1 GLU 13 HG2 -0.34 -0.08 0.12 -0.04 2.34 1.99 1jd0A1 GLU 13 HG3 -0.39 0.01 -0.09 -0.04 2.34 1.84 1jd0A1 ASN 14 H -0.28 0.07 -0.27 -0.55 8.53 7.51 1jd0A1 ASN 14 HA -0.18 0.15 0.50 -0.75 4.76 4.48 1jd0A1 ASN 14 HB2 -0.11 -0.02 -0.01 -0.04 2.88 2.70 1jd0A1 ASN 14 HB3 -0.08 0.02 0.05 -0.04 2.79 2.74 1jd0A1 ASN 14 HD21 -0.06 0.00 -0.00 -0.04 7.03 6.93 1jd0A1 ASN 14 HD22 -0.06 -0.01 -0.01 -0.04 7.74 7.62 1jd0A1 SER 15 H -0.13 0.51 -0.42 -0.55 8.46 7.87 1jd0A1 SER 15 HA 0.03 0.16 0.87 -0.75 4.49 4.80 1jd0A1 SER 15 HB2 0.09 0.13 -0.06 -0.04 3.95 4.08 1jd0A1 SER 15 HB3 0.09 -0.05 0.12 -0.04 3.93 4.04 1jd0A1 TRP 16 H 0.05 0.28 -0.18 -0.55 7.97 7.58 1jd0A1 TRP 16 HA 0.10 0.07 0.34 -0.75 4.62 4.38 1jd0A1 TRP 16 HB2 -0.07 0.12 0.06 -0.04 3.23 3.29 1jd0A1 TRP 16 HB3 -0.13 -0.06 -0.04 -0.04 3.23 2.95 1jd0A1 TRP 16 HD1 0.05 0.05 -0.15 -0.04 7.22 7.13 1jd0A1 TRP 16 HE1 0.14 0.38 0.07 -0.04 10.20 10.75 1jd0A1 TRP 16 HE3 -0.25 0.02 -0.08 -0.04 7.59 7.25 1jd0A1 TRP 16 HZ2 -0.50 0.02 -0.05 -0.04 7.44 6.87 1jd0A1 TRP 16 HZ3 -0.23 0.18 -0.09 -0.04 7.13 6.95 1jd0A1 TRP 16 HH2 -0.25 0.06 0.04 -0.04 7.19 7.00 1jd0A1 SER 17 H 0.17 0.19 -0.42 -0.55 8.46 7.85 1jd0A1 SER 17 HA 0.14 0.27 0.11 -0.75 4.49 4.26 1jd0A1 SER 17 HB2 0.06 -0.00 -0.06 -0.04 3.95 3.90 1jd0A1 SER 17 HB3 0.08 0.06 -0.16 -0.04 3.93 3.86 1jd0A1 LYS 18 H 0.12 0.42 -0.56 -0.55 8.42 7.85 1jd0A1 LYS 18 HA 0.03 0.01 0.34 -0.75 4.32 3.94 1jd0A1 LYS 18 HB2 0.08 0.11 0.10 -0.04 1.87 2.12 1jd0A1 LYS 18 HB3 0.03 -0.06 -0.00 -0.04 1.79 1.72 1jd0A1 LYS 18 HG2 0.03 -0.07 0.02 -0.04 1.46 1.40 1jd0A1 LYS 18 HG3 0.06 0.01 0.06 -0.04 1.46 1.55 1jd0A1 LYS 18 HD2 0.06 0.09 0.07 -0.04 1.69 1.87 1jd0A1 LYS 18 HD3 0.03 -0.06 0.02 -0.04 1.68 1.63 1jd0A1 LYS 18 HE2 0.02 -0.05 0.01 -0.04 2.99 2.93 1jd0A1 LYS 18 HE3 0.03 0.01 0.05 -0.04 2.99 3.04 1jd0A1 LYS 19 H 0.08 0.26 -0.10 -0.55 8.42 8.11 1jd0A1 LYS 19 HA -0.14 0.14 0.80 -0.75 4.32 4.36 1jd0A1 LYS 19 HB2 -0.23 0.06 0.03 -0.04 1.87 1.69 1jd0A1 LYS 19 HB3 -0.50 -0.04 0.04 -0.04 1.79 1.25 1jd0A1 LYS 19 HG2 -0.07 -0.03 -0.05 -0.04 1.46 1.27 1jd0A1 LYS 19 HG3 0.01 -0.05 -0.08 -0.04 1.46 1.31 1jd0A1 LYS 19 HD2 0.11 0.10 -0.01 -0.04 1.69 1.85 1jd0A1 LYS 19 HD3 -0.04 -0.02 -0.01 -0.04 1.68 1.56 1jd0A1 LYS 19 HE2 0.01 -0.09 -0.01 -0.04 2.99 2.86 1jd0A1 LYS 19 HE3 0.06 -0.04 -0.01 -0.04 2.99 2.96 1jd0A1 TYR 20 H 0.13 0.57 -0.08 -0.55 8.29 8.36 1jd0A1 TYR 20 HA -0.04 0.18 0.90 -0.75 4.56 4.84 1jd0A1 TYR 20 HB2 -0.09 0.03 0.05 -0.04 3.06 3.02 1jd0A1 TYR 20 HB3 -0.12 -0.04 0.04 -0.04 2.98 2.82 1jd0A1 TYR 20 HD2 -0.12 0.07 0.02 -0.04 7.15 7.08 1jd0A1 TYR 20 HE2 -0.05 0.04 -0.12 -0.04 6.85 6.68 1jd0A1 PRO 21 HA 0.04 0.16 0.36 -0.51 4.44 4.49 1jd0A1 PRO 21 HB2 0.02 -0.03 0.02 -0.04 2.28 2.25 1jd0A1 PRO 21 HB3 0.02 0.01 0.03 -0.04 2.02 2.04 1jd0A1 PRO 21 HG2 -0.01 -0.01 0.02 -0.04 2.03 2.00 1jd0A1 PRO 21 HG3 -0.00 0.13 -0.02 -0.04 2.03 2.09 1jd0A1 PRO 21 HD2 -0.00 0.04 0.14 -0.04 3.68 3.82 1jd0A1 PRO 21 HD3 -0.06 0.36 -0.35 -0.04 3.65 3.56 1jd0A1 SER 22 H 0.05 0.14 -0.25 -0.55 8.46 7.86 1jd0A1 SER 22 HA 0.04 -0.01 0.38 -0.75 4.49 4.14 1jd0A1 SER 22 HB2 0.03 0.33 -0.03 -0.04 3.95 4.24 1jd0A1 SER 22 HB3 0.03 0.17 -0.10 -0.04 3.93 3.99 1jd0A1 CYS 23 H 0.09 0.46 -0.42 -0.55 8.50 8.08 1jd0A1 CYS 23 HA 0.09 0.11 0.31 -0.75 4.58 4.34 1jd0A1 CYS 23 HB2 0.18 0.08 -0.22 -0.04 2.97 2.97 1jd0A1 CYS 23 HB3 0.25 -0.03 -0.05 -0.04 2.97 3.11 1jd0A1 GLY 24 H 0.06 0.46 -0.48 -0.55 8.43 7.92 1jd0A1 GLY 24 HA2 0.04 0.15 0.82 -0.51 4.01 4.51 1jd0A1 GLY 24 HA3 0.04 -0.08 0.29 -0.51 4.01 3.76 1jd0A1 GLY 25 H 0.05 0.48 -0.35 -0.55 8.43 8.07 1jd0A1 GLY 25 HA2 0.03 0.08 0.71 -0.51 4.01 4.31 1jd0A1 GLY 25 HA3 0.04 -0.05 0.38 -0.51 4.01 3.87 1jd0A1 LEU 26 H 0.04 0.04 0.13 -0.55 8.37 8.03 1jd0A1 LEU 26 HA 0.05 0.13 0.62 -0.75 4.35 4.39 1jd0A1 LEU 26 HB2 0.04 0.01 0.09 -0.04 1.64 1.74 1jd0A1 LEU 26 HB3 0.05 -0.03 0.11 -0.04 1.64 1.72 1jd0A1 LEU 26 HG 0.02 0.01 0.02 -0.04 1.64 1.66 1jd0A1 LEU 26 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.86 1jd0A1 LEU 26 HD23 0.02 -0.00 0.02 -0.04 0.89 0.89 1jd0A1 LEU 27 H 0.08 0.07 0.14 -0.55 8.37 8.11 1jd0A1 LEU 27 HA 0.17 0.03 0.32 -0.75 4.35 4.11 1jd0A1 LEU 27 HB2 0.11 0.13 -0.10 -0.04 1.64 1.74 1jd0A1 LEU 27 HB3 0.17 0.06 0.01 -0.04 1.64 1.84 1jd0A1 LEU 27 HG 0.08 -0.12 -0.16 -0.04 1.64 1.41 1jd0A1 LEU 27 HD13 0.09 0.01 -0.05 -0.04 0.93 0.94 1jd0A1 LEU 27 HD23 0.11 0.01 0.05 -0.04 0.89 1.02 1jd0A1 GLN 28 H 0.11 0.03 -0.23 -0.55 8.47 7.83 1jd0A1 GLN 28 HA 0.12 0.13 0.48 -0.75 4.36 4.33 1jd0A1 GLN 28 HB2 0.07 -0.10 -0.01 -0.04 2.15 2.07 1jd0A1 GLN 28 HB3 0.07 0.08 -0.07 -0.04 2.02 2.06 1jd0A1 GLN 28 HG2 0.07 0.07 -0.34 -0.04 2.40 2.16 1jd0A1 GLN 28 HG3 0.06 0.05 -0.13 -0.04 2.39 2.33 1jd0A1 GLN 28 HE21 0.07 0.25 -0.09 -0.04 6.97 7.16 1jd0A1 GLN 28 HE22 0.08 0.19 -0.35 -0.04 7.69 7.56 1jd0A1 SER 29 H 0.11 0.28 0.10 -0.55 8.46 8.40 1jd0A1 SER 29 HA -0.03 0.11 0.61 -0.75 4.49 4.43 1jd0A1 SER 29 HB2 0.14 0.19 -0.10 -0.04 3.95 4.14 1jd0A1 SER 29 HB3 -0.40 -0.09 -0.03 -0.04 3.93 3.37 1jd0A1 PRO 30 HA -0.54 0.00 0.24 -0.51 4.44 3.64 1jd0A1 PRO 30 HB2 -0.79 0.02 -0.30 -0.04 2.28 1.17 1jd0A1 PRO 30 HB3 -0.81 -0.08 -0.12 -0.04 2.02 0.97 1jd0A1 PRO 30 HG2 -0.17 -0.01 -0.39 -0.04 2.03 1.42 1jd0A1 PRO 30 HG3 -0.13 0.10 -0.12 -0.04 2.03 1.83 1jd0A1 PRO 30 HD2 -0.05 0.30 0.13 -0.04 3.68 4.02 1jd0A1 PRO 30 HD3 -0.07 0.00 0.13 -0.04 3.65 3.67 1jd0A1 ILE 31 H -0.39 0.17 0.12 -0.55 8.25 7.60 1jd0A1 ILE 31 HA -0.18 0.15 0.82 -0.75 4.18 4.22 1jd0A1 ILE 31 HB -0.44 0.03 0.04 -0.04 1.89 1.48 1jd0A1 ILE 31 HG12 -0.67 -0.09 -0.11 -0.04 1.49 0.57 1jd0A1 ILE 31 HG13 -0.55 -0.05 -0.38 -0.04 1.21 0.19 1jd0A1 ILE 31 HG23 -0.21 0.03 -0.25 -0.04 0.93 0.46 1jd0A1 ILE 31 HD13 -1.66 0.02 -0.16 -0.04 0.88 -0.96 1jd0A1 ASP 32 H -0.13 0.23 0.12 -0.55 8.40 8.08 1jd0A1 ASP 32 HA -0.12 0.12 0.80 -0.75 4.63 4.67 1jd0A1 ASP 32 HB2 -0.06 0.06 -0.02 -0.04 2.71 2.65 1jd0A1 ASP 32 HB3 0.05 0.03 0.06 -0.04 2.70 2.80 1jd0A1 LEU 33 H -0.13 0.77 0.29 -0.55 8.37 8.75 1jd0A1 LEU 33 HA -0.28 0.17 0.74 -0.75 4.35 4.23 1jd0A1 LEU 33 HB2 -0.34 -0.04 0.29 -0.04 1.64 1.51 1jd0A1 LEU 33 HB3 -0.44 0.00 0.02 -0.04 1.64 1.17 1jd0A1 LEU 33 HG -0.32 0.10 -0.03 -0.04 1.64 1.34 1jd0A1 LEU 33 HD13 -1.02 -0.01 -0.09 -0.04 0.93 -0.23 1jd0A1 LEU 33 HD23 -0.44 0.01 -0.20 -0.04 0.89 0.22 1jd0A1 HIS 34 H -0.37 0.36 0.11 -0.55 8.41 7.96 1jd0A1 HIS 34 HA 0.01 0.18 0.90 -0.75 4.63 4.97 1jd0A1 HIS 34 HB2 -0.01 -0.01 0.10 -0.04 3.26 3.30 1jd0A1 HIS 34 HB3 -0.03 -0.06 -0.10 -0.04 3.20 2.97 1jd0A1 HIS 34 HD2 0.00 -0.17 -0.09 -0.04 6.97 6.66 1jd0A1 HIS 34 HE1 0.00 0.09 -0.00 -0.04 7.75 7.79 1jd0A1 SER 35 H 0.12 0.16 0.14 -0.55 8.46 8.34 1jd0A1 SER 35 HA 0.03 0.09 0.33 -0.75 4.49 4.18 1jd0A1 SER 35 HB2 0.04 0.07 0.05 -0.04 3.95 4.07 1jd0A1 SER 35 HB3 0.06 0.02 0.15 -0.04 3.93 4.13 1jd0A1 ASP 36 H 0.18 0.04 -0.12 -0.55 8.40 7.95 1jd0A1 ASP 36 HA 0.03 0.06 0.37 -0.75 4.63 4.34 1jd0A1 ASP 36 HB2 0.19 0.01 0.03 -0.04 2.71 2.89 1jd0A1 ASP 36 HB3 0.07 0.04 0.08 -0.04 2.70 2.85 1jd0A1 ILE 37 H -0.25 0.31 -0.21 -0.55 8.25 7.55 1jd0A1 ILE 37 HA -0.06 0.26 1.06 -0.75 4.18 4.69 1jd0A1 ILE 37 HB 0.14 0.01 0.25 -0.04 1.89 2.25 1jd0A1 ILE 37 HG12 -0.33 0.04 0.08 -0.04 1.49 1.24 1jd0A1 ILE 37 HG13 -0.79 -0.03 0.11 -0.04 1.21 0.46 1jd0A1 ILE 37 HG23 0.02 -0.00 -0.04 -0.04 0.93 0.86 1jd0A1 ILE 37 HD13 -0.32 -0.02 -0.06 -0.04 0.88 0.43 1jd0A1 LEU 38 H -0.08 0.50 -0.06 -0.55 8.37 8.18 1jd0A1 LEU 38 HA -0.11 0.30 1.02 -0.75 4.35 4.80 1jd0A1 LEU 38 HB2 -0.03 -0.00 0.03 -0.04 1.64 1.60 1jd0A1 LEU 38 HB3 -0.05 -0.03 -0.07 -0.04 1.64 1.46 1jd0A1 LEU 38 HG -0.08 0.14 -0.32 -0.04 1.64 1.34 1jd0A1 LEU 38 HD13 0.15 -0.03 -0.33 -0.04 0.93 0.67 1jd0A1 LEU 38 HD23 0.07 0.01 -0.11 -0.04 0.89 0.81 1jd0A1 GLN 39 H -0.18 0.54 0.35 -0.55 8.47 8.63 1jd0A1 GLN 39 HA -0.04 0.07 0.81 -0.75 4.36 4.45 1jd0A1 GLN 39 HB2 -0.15 0.07 -0.23 -0.04 2.15 1.81 1jd0A1 GLN 39 HB3 -0.44 -0.02 -0.03 -0.04 2.02 1.49 1jd0A1 GLN 39 HG2 0.10 -0.04 -0.05 -0.04 2.40 2.37 1jd0A1 GLN 39 HG3 0.15 0.12 -0.22 -0.04 2.39 2.40 1jd0A1 GLN 39 HE21 0.08 -0.07 0.11 -0.04 6.97 7.05 1jd0A1 GLN 39 HE22 0.10 0.35 0.14 -0.04 7.69 8.23 1jd0A1 TYR 40 H 0.10 0.11 0.16 -0.55 8.29 8.11 1jd0A1 TYR 40 HA -0.14 0.18 0.63 -0.75 4.56 4.47 1jd0A1 TYR 40 HB2 -0.13 0.03 0.06 -0.04 3.06 2.98 1jd0A1 TYR 40 HB3 -0.05 -0.05 0.12 -0.04 2.98 2.96 1jd0A1 TYR 40 HD2 -0.10 0.07 -0.27 -0.04 7.15 6.82 1jd0A1 TYR 40 HE2 -0.04 0.12 -0.28 -0.04 6.85 6.62 1jd0A1 ASP 41 H -0.26 0.81 0.31 -0.55 8.40 8.71 1jd0A1 ASP 41 HA -0.31 0.10 0.86 -0.75 4.63 4.53 1jd0A1 ASP 41 HB2 0.02 0.08 -0.06 -0.04 2.71 2.71 1jd0A1 ASP 41 HB3 -0.08 0.07 0.15 -0.04 2.70 2.79 1jd0A1 ALA 42 H -0.55 0.18 0.05 -0.55 8.40 7.54 1jd0A1 ALA 42 HA -0.35 0.16 0.37 -0.75 4.34 3.77 1jd0A1 ALA 42 HB3 -0.15 0.00 0.06 -0.04 1.41 1.28 1jd0A1 SER 43 H -0.18 -0.01 -0.50 -0.55 8.46 7.23 1jd0A1 SER 43 HA -0.06 0.13 0.48 -0.75 4.49 4.28 1jd0A1 SER 43 HB2 -0.06 0.02 0.08 -0.04 3.95 3.94 1jd0A1 SER 43 HB3 -0.09 -0.05 0.02 -0.04 3.93 3.77 1jd0A1 LEU 44 H -0.11 0.40 -0.32 -0.55 8.37 7.80 1jd0A1 LEU 44 HA 0.05 0.03 0.54 -0.75 4.35 4.22 1jd0A1 LEU 44 HB2 -0.12 0.09 0.17 -0.04 1.64 1.75 1jd0A1 LEU 44 HB3 0.01 0.03 -0.02 -0.04 1.64 1.62 1jd0A1 LEU 44 HG -0.05 -0.11 -0.04 -0.04 1.64 1.40 1jd0A1 LEU 44 HD13 0.06 0.01 -0.31 -0.04 0.93 0.65 1jd0A1 LEU 44 HD23 0.12 0.00 -0.10 -0.04 0.89 0.87 1jd0A1 THR 45 H 0.06 0.17 0.20 -0.55 8.28 8.16 1jd0A1 THR 45 HA 0.05 0.14 0.60 -0.75 4.39 4.42 1jd0A1 THR 45 HB 0.02 0.02 0.10 -0.04 4.32 4.42 1jd0A1 THR 45 HG23 0.00 0.02 -0.03 -0.04 1.22 1.17 1jd0A1 PRO 46 HA 0.21 0.07 0.50 -0.51 4.44 4.70 1jd0A1 PRO 46 HB2 -0.00 -0.01 0.02 -0.04 2.28 2.25 1jd0A1 PRO 46 HB3 0.06 -0.04 0.07 -0.04 2.02 2.06 1jd0A1 PRO 46 HG2 0.03 -0.02 0.09 -0.04 2.03 2.09 1jd0A1 PRO 46 HG3 0.08 0.07 0.11 -0.04 2.03 2.24 1jd0A1 PRO 46 HD2 0.02 0.06 0.19 -0.04 3.68 3.91 1jd0A1 PRO 46 HD3 0.04 0.16 0.24 -0.04 3.65 4.05 1jd0A1 LEU 47 H 0.01 0.10 0.12 -0.55 8.37 8.06 1jd0A1 LEU 47 HA -0.20 0.21 0.66 -0.75 4.35 4.26 1jd0A1 LEU 47 HB2 -0.30 -0.05 0.00 -0.04 1.64 1.24 1jd0A1 LEU 47 HB3 -0.45 -0.03 -0.02 -0.04 1.64 1.10 1jd0A1 LEU 47 HG -0.25 0.07 -0.04 -0.04 1.64 1.38 1jd0A1 LEU 47 HD13 -0.18 -0.01 -0.10 -0.04 0.93 0.60 1jd0A1 LEU 47 HD23 -0.18 0.00 -0.19 -0.04 0.89 0.49 1jd0A1 GLU 48 H -0.37 0.70 0.37 -0.55 8.60 8.76 1jd0A1 GLU 48 HA -0.49 0.12 0.87 -0.75 4.29 4.03 1jd0A1 GLU 48 HB2 -0.21 -0.07 0.13 -0.04 2.09 1.91 1jd0A1 GLU 48 HB3 -0.20 -0.03 -0.03 -0.04 1.99 1.69 1jd0A1 GLU 48 HG2 -0.15 0.00 -0.12 -0.04 2.34 2.04 1jd0A1 GLU 48 HG3 -0.16 0.14 -0.26 -0.04 2.34 2.01 1jd0A1 PHE 49 H -0.44 0.18 0.11 -0.55 8.34 7.64 1jd0A1 PHE 49 HA -0.44 0.26 0.91 -0.75 4.62 4.61 1jd0A1 PHE 49 HB2 -0.58 -0.07 0.15 -0.04 3.15 2.61 1jd0A1 PHE 49 HB3 -1.98 0.01 -0.01 -0.04 3.06 1.04 1jd0A1 PHE 49 HD2 -0.31 0.00 -0.06 -0.04 7.28 6.87 1jd0A1 PHE 49 HE2 -0.03 0.00 -0.09 -0.04 7.38 7.22 1jd0A1 PHE 49 HZ 0.17 0.06 -0.09 -0.04 7.32 7.41 1jd0A1 GLN 50 H -0.19 0.83 0.36 -0.55 8.47 8.93 1jd0A1 GLN 50 HA -0.07 0.08 0.98 -0.75 4.36 4.59 1jd0A1 GLN 50 HB2 -1.05 0.07 0.07 -0.04 2.15 1.20 1jd0A1 GLN 50 HB3 -0.20 0.00 0.03 -0.04 2.02 1.81 1jd0A1 GLN 50 HG2 -0.14 -0.00 -0.18 -0.04 2.40 2.04 1jd0A1 GLN 50 HG3 -0.25 0.00 -0.34 -0.04 2.39 1.75 1jd0A1 GLN 50 HE21 0.02 0.01 -0.06 -0.04 6.97 6.90 1jd0A1 GLN 50 HE22 -0.04 -0.02 -0.07 -0.04 7.69 7.52 1jd0A1 GLY 50 H 0.04 0.16 0.18 -0.55 8.43 8.26 1jd0A1 GLY 50 HA2 0.07 0.03 0.30 -0.51 4.01 3.91 1jd0A1 GLY 50 HA3 0.12 0.29 0.46 -0.51 4.01 4.37 1jd0A1 TYR 51 H 0.26 0.09 -0.41 -0.55 8.29 7.68 1jd0A1 TYR 51 HA -0.09 0.20 0.43 -0.75 4.56 4.34 1jd0A1 TYR 51 HB2 -0.01 0.06 -0.08 -0.04 3.06 2.99 1jd0A1 TYR 51 HB3 -0.10 -0.24 -0.05 -0.04 2.98 2.55 1jd0A1 TYR 51 HD2 -0.07 -0.02 -0.33 -0.04 7.15 6.69 1jd0A1 TYR 51 HE2 0.03 0.07 -0.19 -0.04 6.85 6.72 1jd0A1 ASN 52 H 0.06 0.06 -0.29 -0.55 8.53 7.82 1jd0A1 ASN 52 HA -0.04 -0.00 0.60 -0.75 4.76 4.56 1jd0A1 ASN 52 HB2 0.02 -0.04 0.05 -0.04 2.88 2.87 1jd0A1 ASN 52 HB3 0.02 0.01 0.11 -0.04 2.79 2.89 1jd0A1 ASN 52 HD21 0.03 0.02 -0.06 -0.04 7.03 6.98 1jd0A1 ASN 52 HD22 0.02 -0.01 -0.02 -0.04 7.74 7.69 1jd0A1 LEU 53 H -0.20 0.44 0.03 -0.55 8.37 8.10 1jd0A1 LEU 53 HA -0.04 0.02 0.32 -0.75 4.35 3.90 1jd0A1 LEU 53 HB2 -0.35 -0.10 0.14 -0.04 1.64 1.30 1jd0A1 LEU 53 HB3 -0.35 0.03 0.03 -0.04 1.64 1.31 1jd0A1 LEU 53 HG -0.46 0.11 0.17 -0.04 1.64 1.42 1jd0A1 LEU 53 HD13 -1.20 -0.01 0.06 -0.04 0.93 -0.26 1jd0A1 LEU 53 HD23 -0.28 0.00 -0.01 -0.04 0.89 0.56 1jd0A1 SER 54 H 0.12 0.10 0.13 -0.55 8.46 8.27 1jd0A1 SER 54 HA 0.07 0.07 0.40 -0.75 4.49 4.27 1jd0A1 SER 54 HB2 0.07 0.08 0.12 -0.04 3.95 4.18 1jd0A1 SER 54 HB3 0.12 0.02 0.13 -0.04 3.93 4.15 1jd0A1 ALA 54 H 0.07 0.13 0.17 -0.55 8.40 8.23 1jd0A1 ALA 54 HA 0.13 0.33 0.51 -0.75 4.34 4.55 1jd0A1 ALA 54 HB3 0.07 -0.00 0.12 -0.04 1.41 1.55 1jd0A1 ASN 54 H 0.07 -0.05 -0.43 -0.55 8.53 7.57 1jd0A1 ASN 54 HA 0.03 0.20 0.68 -0.75 4.76 4.91 1jd0A1 ASN 54 HB2 0.03 -0.05 0.01 -0.04 2.88 2.83 1jd0A1 ASN 54 HB3 0.01 0.02 0.12 -0.04 2.79 2.91 1jd0A1 ASN 54 HD21 0.02 0.01 -0.02 -0.04 7.03 7.01 1jd0A1 ASN 54 HD22 0.02 -0.01 -0.00 -0.04 7.74 7.71 1jd0A1 LYS 55 H 0.10 0.41 -0.34 -0.55 8.42 8.04 1jd0A1 LYS 55 HA -0.08 0.16 0.88 -0.75 4.32 4.53 1jd0A1 LYS 55 HB2 0.16 0.07 0.09 -0.04 1.87 2.15 1jd0A1 LYS 55 HB3 -0.36 0.07 0.02 -0.04 1.79 1.48 1jd0A1 LYS 55 HG2 -0.04 0.07 -0.02 -0.04 1.46 1.43 1jd0A1 LYS 55 HG3 0.04 -0.13 -0.18 -0.04 1.46 1.14 1jd0A1 LYS 55 HD2 0.16 -0.08 0.03 -0.04 1.69 1.76 1jd0A1 LYS 55 HD3 -0.00 0.05 0.02 -0.04 1.68 1.70 1jd0A1 LYS 55 HE2 0.05 -0.04 -0.01 -0.04 2.99 2.94 1jd0A1 LYS 55 HE3 0.06 -0.01 0.01 -0.04 2.99 3.01 1jd0A1 GLN 56 H -0.23 0.16 0.14 -0.55 8.47 7.99 1jd0A1 GLN 56 HA 0.05 0.25 0.79 -0.75 4.36 4.70 1jd0A1 GLN 56 HB2 -0.02 -0.03 0.02 -0.04 2.15 2.08 1jd0A1 GLN 56 HB3 0.20 -0.01 -0.11 -0.04 2.02 2.05 1jd0A1 GLN 56 HG2 -0.06 -0.03 -0.22 -0.04 2.40 2.04 1jd0A1 GLN 56 HG3 -0.13 -0.00 -0.10 -0.04 2.39 2.11 1jd0A1 GLN 56 HE21 0.04 0.03 -0.10 -0.04 6.97 6.91 1jd0A1 GLN 56 HE22 -0.00 -0.02 -0.26 -0.04 7.69 7.37 1jd0A1 PHE 57 H 0.23 0.69 0.26 -0.55 8.34 8.96 1jd0A1 PHE 57 HA 0.04 0.09 0.95 -0.75 4.62 4.95 1jd0A1 PHE 57 HB2 -0.00 0.05 0.09 -0.04 3.15 3.24 1jd0A1 PHE 57 HB3 -0.02 0.24 0.08 -0.04 3.06 3.32 1jd0A1 PHE 57 HD2 -0.00 0.17 -0.11 -0.04 7.28 7.30 1jd0A1 PHE 57 HE2 -0.01 0.01 -0.05 -0.04 7.38 7.28 1jd0A1 PHE 57 HZ -0.02 -0.10 -0.02 -0.04 7.32 7.14 1jd0A1 LEU 58 H 0.04 0.13 0.19 -0.55 8.37 8.18 1jd0A1 LEU 58 HA -0.28 0.19 0.71 -0.75 4.35 4.21 1jd0A1 LEU 58 HB2 -0.11 -0.02 0.12 -0.04 1.64 1.58 1jd0A1 LEU 58 HB3 -0.04 -0.06 0.19 -0.04 1.64 1.69 1jd0A1 LEU 58 HG -0.13 0.07 -0.30 -0.04 1.64 1.24 1jd0A1 LEU 58 HD13 -0.50 0.03 -0.01 -0.04 0.93 0.40 1jd0A1 LEU 58 HD23 -0.05 -0.01 -0.04 -0.04 0.89 0.75 1jd0A1 LEU 59 H -0.19 0.77 0.52 -0.55 8.37 8.93 1jd0A1 LEU 59 HA 0.01 0.27 1.02 -0.75 4.35 4.89 1jd0A1 LEU 59 HB2 -0.05 -0.01 0.01 -0.04 1.64 1.55 1jd0A1 LEU 59 HB3 -0.06 -0.07 0.11 -0.04 1.64 1.58 1jd0A1 LEU 59 HG 0.05 0.02 -0.21 -0.04 1.64 1.46 1jd0A1 LEU 59 HD13 0.07 0.03 -0.20 -0.04 0.93 0.79 1jd0A1 LEU 59 HD23 0.08 -0.00 -0.20 -0.04 0.89 0.72 1jd0A1 THR 60 H 0.03 0.71 0.41 -0.55 8.28 8.89 1jd0A1 THR 60 HA 0.01 0.36 1.16 -0.75 4.39 5.16 1jd0A1 THR 60 HB 0.03 -0.09 -0.01 -0.04 4.32 4.20 1jd0A1 THR 60 HG23 0.02 0.03 -0.25 -0.04 1.22 0.98 1jd0A1 ASN 61 H 0.04 0.66 0.23 -0.55 8.53 8.92 1jd0A1 ASN 61 HA 0.08 0.17 0.91 -0.75 4.76 5.16 1jd0A1 ASN 61 HB2 0.06 0.27 0.09 -0.04 2.88 3.26 1jd0A1 ASN 61 HB3 0.06 0.04 0.18 -0.04 2.79 3.02 1jd0A1 ASN 61 HD21 0.05 0.29 -0.08 -0.04 7.03 7.25 1jd0A1 ASN 61 HD22 0.04 0.35 -0.27 -0.04 7.74 7.82 1jd0A1 ASN 62 H 0.05 0.42 0.21 -0.55 8.53 8.66 1jd0A1 ASN 62 HA -0.01 0.19 0.85 -0.75 4.76 5.04 1jd0A1 ASN 62 HB2 0.04 0.04 0.18 -0.04 2.88 3.10 1jd0A1 ASN 62 HB3 0.04 0.02 -0.01 -0.04 2.79 2.81 1jd0A1 ASN 62 HD21 0.06 0.01 -0.11 -0.04 7.03 6.95 1jd0A1 ASN 62 HD22 0.07 0.01 -0.06 -0.04 7.74 7.72 1jd0A1 GLY 63 H -0.05 0.14 -0.27 -0.55 8.43 7.70 1jd0A1 GLY 63 HA2 -0.16 0.05 0.38 -0.51 4.01 3.77 1jd0A1 GLY 63 HA3 -0.37 0.19 0.60 -0.51 4.01 3.91 1jd0A1 HIS 64 H -0.06 -0.14 -0.35 -0.55 8.41 7.31 1jd0A1 HIS 64 HA -0.08 0.23 0.91 -0.75 4.63 4.94 1jd0A1 HIS 64 HB2 0.01 -0.06 -0.06 -0.04 3.26 3.10 1jd0A1 HIS 64 HB3 0.13 0.02 -0.01 -0.04 3.20 3.30 1jd0A1 HIS 64 HD2 -0.10 -0.03 -0.05 -0.04 6.97 6.75 1jd0A1 HIS 64 HE1 -1.52 0.31 0.10 -0.04 7.75 6.59 1jd0A1 SER 65 H 0.09 0.01 0.18 -0.55 8.46 8.19 1jd0A1 SER 65 HA 0.10 0.16 0.42 -0.75 4.49 4.41 1jd0A1 SER 65 HB2 -0.06 0.26 -0.02 -0.04 3.95 4.09 1jd0A1 SER 65 HB3 0.05 -0.11 -0.13 -0.04 3.93 3.70 1jd0A1 VAL 66 H 0.42 0.20 0.22 -0.55 8.24 8.52 1jd0A1 VAL 66 HA 0.15 0.27 1.04 -0.75 4.13 4.84 1jd0A1 VAL 66 HB 0.18 0.05 -0.00 -0.04 2.12 2.31 1jd0A1 VAL 66 HG13 0.24 -0.02 0.04 -0.04 0.97 1.19 1jd0A1 VAL 66 HG23 0.12 0.01 -0.17 -0.04 0.95 0.86 1jd0A1 LYS 67 H 0.11 0.71 0.39 -0.55 8.42 9.08 1jd0A1 LYS 67 HA 0.18 0.31 1.29 -0.75 4.32 5.34 1jd0A1 LYS 67 HB2 0.14 0.05 0.07 -0.04 1.87 2.09 1jd0A1 LYS 67 HB3 0.14 -0.07 -0.10 -0.04 1.79 1.72 1jd0A1 LYS 67 HG2 0.07 0.05 0.06 -0.04 1.46 1.60 1jd0A1 LYS 67 HG3 0.06 -0.04 -0.12 -0.04 1.46 1.32 1jd0A1 LYS 67 HD2 0.07 0.01 -0.11 -0.04 1.69 1.62 1jd0A1 LYS 67 HD3 0.07 -0.01 -0.08 -0.04 1.68 1.61 1jd0A1 LYS 67 HE2 0.04 -0.01 -0.08 -0.04 2.99 2.90 1jd0A1 LYS 67 HE3 0.04 -0.01 -0.09 -0.04 2.99 2.89 1jd0A1 LEU 68 H 0.09 0.61 0.41 -0.55 8.37 8.93 1jd0A1 LEU 68 HA 0.04 0.30 1.04 -0.75 4.35 4.97 1jd0A1 LEU 68 HB2 0.05 -0.02 -0.06 -0.04 1.64 1.56 1jd0A1 LEU 68 HB3 0.01 -0.10 0.12 -0.04 1.64 1.63 1jd0A1 LEU 68 HG -0.01 0.17 -0.27 -0.04 1.64 1.49 1jd0A1 LEU 68 HD13 0.07 0.03 -0.23 -0.04 0.93 0.76 1jd0A1 LEU 68 HD23 -0.04 -0.03 -0.11 -0.04 0.89 0.67 1jd0A1 ASN 69 H 0.05 0.65 0.29 -0.55 8.53 8.97 1jd0A1 ASN 69 HA 0.05 0.14 0.77 -0.75 4.76 4.96 1jd0A1 ASN 69 HB2 0.08 -0.14 0.24 -0.04 2.88 3.02 1jd0A1 ASN 69 HB3 0.08 0.04 0.09 -0.04 2.79 2.95 1jd0A1 ASN 69 HD21 0.01 -0.01 0.01 -0.04 7.03 7.01 1jd0A1 ASN 69 HD22 0.02 -0.07 0.07 -0.04 7.74 7.72 1jd0A1 LEU 70 H 0.03 0.60 0.07 -0.55 8.37 8.52 1jd0A1 LEU 70 HA -0.06 0.16 0.82 -0.75 4.35 4.52 1jd0A1 LEU 70 HB2 -0.11 -0.12 -0.36 -0.04 1.64 1.02 1jd0A1 LEU 70 HB3 -0.20 0.05 -0.08 -0.04 1.64 1.37 1jd0A1 LEU 70 HG -0.11 0.08 -0.35 -0.04 1.64 1.22 1jd0A1 LEU 70 HD13 -0.24 -0.02 -0.18 -0.04 0.93 0.46 1jd0A1 LEU 70 HD23 -0.33 0.03 -0.11 -0.04 0.89 0.44 1jd0A1 PRO 71 HA 0.11 0.11 0.62 -0.51 4.44 4.77 1jd0A1 PRO 71 HB2 0.12 -0.11 0.08 -0.04 2.28 2.33 1jd0A1 PRO 71 HB3 0.27 0.08 0.10 -0.04 2.02 2.42 1jd0A1 PRO 71 HG2 0.01 -0.04 0.10 -0.04 2.03 2.06 1jd0A1 PRO 71 HG3 0.13 0.04 0.07 -0.04 2.03 2.23 1jd0A1 PRO 71 HD2 -0.20 0.09 0.20 -0.04 3.68 3.73 1jd0A1 PRO 71 HD3 0.06 0.19 0.16 -0.04 3.65 4.02 1jd0A1 SER 72 H 0.09 0.12 0.22 -0.55 8.46 8.35 1jd0A1 SER 72 HA 0.08 0.31 0.50 -0.75 4.49 4.62 1jd0A1 SER 72 HB2 0.12 0.01 0.15 -0.04 3.95 4.19 1jd0A1 SER 72 HB3 0.19 0.04 0.18 -0.04 3.93 4.30 1jd0A1 ASP 73 H 0.07 -0.04 -0.39 -0.55 8.40 7.50 1jd0A1 ASP 73 HA 0.04 0.13 0.49 -0.75 4.63 4.54 1jd0A1 ASP 73 HB2 0.07 -0.01 0.08 -0.04 2.71 2.81 1jd0A1 ASP 73 HB3 0.06 -0.03 0.05 -0.04 2.70 2.74 1jd0A1 MET 74 H 0.07 0.34 -0.25 -0.55 8.47 8.08 1jd0A1 MET 74 HA 0.19 0.15 0.87 -0.75 4.52 4.97 1jd0A1 MET 74 HB2 -0.05 -0.10 -0.31 -0.04 2.15 1.65 1jd0A1 MET 74 HB3 -0.06 0.05 0.01 -0.04 2.03 1.99 1jd0A1 MET 74 HG2 -0.12 0.26 0.09 -0.04 2.63 2.81 1jd0A1 MET 74 HG3 -0.18 -0.07 -0.18 -0.04 2.56 2.10 1jd0A1 MET 74 HE3 -1.17 -0.02 -0.10 -0.04 2.10 0.76 1jd0A1 HIS 78 H 0.10 0.68 0.35 -0.55 8.41 9.00 1jd0A1 HIS 78 HA 0.28 0.10 0.78 -0.75 4.63 5.03 1jd0A1 HIS 78 HB2 0.06 0.05 0.05 -0.04 3.26 3.38 1jd0A1 HIS 78 HB3 0.05 0.10 -0.22 -0.04 3.20 3.08 1jd0A1 HIS 78 HD2 0.01 0.02 -0.23 -0.04 6.97 6.73 1jd0A1 HIS 78 HE1 0.04 -0.04 -0.07 -0.04 7.75 7.63 1jd0A1 ILE 79 H 0.19 0.65 0.37 -0.55 8.25 8.91 1jd0A1 ILE 79 HA -0.08 0.23 1.00 -0.75 4.18 4.58 1jd0A1 ILE 79 HB -0.08 -0.04 0.14 -0.04 1.89 1.87 1jd0A1 ILE 79 HG12 0.02 -0.00 -0.11 -0.04 1.49 1.36 1jd0A1 ILE 79 HG13 -0.32 -0.03 -0.14 -0.04 1.21 0.68 1jd0A1 ILE 79 HG23 -0.18 -0.02 -0.20 -0.04 0.93 0.50 1jd0A1 ILE 79 HD13 -0.62 0.01 -0.14 -0.04 0.88 0.08 1jd0A1 GLN 80 H -0.20 0.65 0.41 -0.55 8.47 8.79 1jd0A1 GLN 80 HA 0.00 0.13 0.90 -0.75 4.36 4.64 1jd0A1 GLN 80 HB2 -0.04 0.01 -0.06 -0.04 2.15 2.02 1jd0A1 GLN 80 HB3 -0.13 -0.03 0.13 -0.04 2.02 1.95 1jd0A1 GLN 80 HG2 -0.05 0.04 -0.13 -0.04 2.40 2.23 1jd0A1 GLN 80 HG3 -0.00 0.00 0.04 -0.04 2.39 2.39 1jd0A1 GLN 80 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.89 1jd0A1 GLN 80 HE22 0.02 0.02 -0.03 -0.04 7.69 7.66 1jd0A1 GLY 81 H -0.02 0.23 0.12 -0.55 8.43 8.20 1jd0A1 GLY 81 HA2 -0.04 0.03 0.29 -0.51 4.01 3.78 1jd0A1 GLY 81 HA3 -0.08 0.22 0.87 -0.51 4.01 4.50 1jd0A1 LEU 84 H -0.01 0.05 -0.05 -0.55 8.37 7.82 1jd0A1 LEU 84 HA -0.01 0.20 0.71 -0.75 4.35 4.50 1jd0A1 LEU 84 HB2 0.14 0.20 0.03 -0.04 1.64 1.97 1jd0A1 LEU 84 HB3 0.05 -0.09 0.10 -0.04 1.64 1.66 1jd0A1 LEU 84 HG -0.12 -0.07 -0.22 -0.04 1.64 1.20 1jd0A1 LEU 84 HD13 -0.41 0.01 -0.10 -0.04 0.93 0.39 1jd0A1 LEU 84 HD23 -0.13 0.03 -0.13 -0.04 0.89 0.62 1jd0A1 GLN 85 H 0.05 0.14 0.11 -0.55 8.47 8.22 1jd0A1 GLN 85 HA 0.01 0.07 0.32 -0.75 4.36 4.02 1jd0A1 GLN 85 HB2 0.06 0.00 0.04 -0.04 2.15 2.21 1jd0A1 GLN 85 HB3 0.02 0.01 0.05 -0.04 2.02 2.06 1jd0A1 GLN 85 HG2 0.01 0.03 0.04 -0.04 2.40 2.43 1jd0A1 GLN 85 HG3 0.02 -0.02 0.09 -0.04 2.39 2.44 1jd0A1 GLN 85 HE21 0.00 -0.01 -0.00 -0.04 6.97 6.92 1jd0A1 GLN 85 HE22 -0.00 0.00 0.00 -0.04 7.69 7.65 1jd0A1 SER 86 H 0.15 0.10 -0.33 -0.55 8.46 7.83 1jd0A1 SER 86 HA -0.04 0.19 0.76 -0.75 4.49 4.64 1jd0A1 SER 86 HB2 -0.21 0.02 -0.10 -0.04 3.95 3.62 1jd0A1 SER 86 HB3 -0.20 -0.07 0.07 -0.04 3.93 3.68 1jd0A1 ARG 87 H -0.11 0.10 0.13 -0.55 8.46 8.03 1jd0A1 ARG 87 HA 0.05 0.21 0.70 -0.75 4.34 4.54 1jd0A1 ARG 87 HB2 -0.03 0.02 0.07 -0.04 1.90 1.92 1jd0A1 ARG 87 HB3 -0.10 -0.06 0.11 -0.04 1.80 1.71 1jd0A1 ARG 87 HG2 -0.08 -0.05 -0.44 -0.04 1.67 1.06 1jd0A1 ARG 87 HG3 0.09 0.09 -0.03 -0.04 1.67 1.78 1jd0A1 ARG 87 HD2 -0.21 -0.02 -0.07 -0.04 3.22 2.88 1jd0A1 ARG 87 HD3 -0.17 -0.02 -0.09 -0.04 3.22 2.90 1jd0A1 TYR 88 H 0.17 0.37 0.27 -0.55 8.29 8.55 1jd0A1 TYR 88 HA -0.11 0.26 0.99 -0.75 4.56 4.95 1jd0A1 TYR 88 HB2 -0.10 -0.06 0.08 -0.04 3.06 2.95 1jd0A1 TYR 88 HB3 -0.01 0.00 -0.17 -0.04 2.98 2.76 1jd0A1 TYR 88 HD2 -0.03 0.04 -0.41 -0.04 7.15 6.71 1jd0A1 TYR 88 HE2 -0.01 -0.05 -0.38 -0.04 6.85 6.37 1jd0A1 SER 89 H -0.40 0.48 0.36 -0.55 8.46 8.36 1jd0A1 SER 89 HA 0.12 0.20 1.06 -0.75 4.49 5.12 1jd0A1 SER 89 HB2 -0.67 -0.08 0.17 -0.04 3.95 3.32 1jd0A1 SER 89 HB3 -0.09 0.21 0.24 -0.04 3.93 4.25 1jd0A1 ALA 90 H 0.06 0.65 0.29 -0.55 8.40 8.86 1jd0A1 ALA 90 HA -0.37 0.13 0.59 -0.75 4.34 3.94 1jd0A1 ALA 90 HB3 -0.27 0.00 -0.01 -0.04 1.41 1.09 1jd0A1 THR 91 H -0.10 0.38 0.39 -0.55 8.28 8.41 1jd0A1 THR 91 HA 0.10 0.24 0.89 -0.75 4.39 4.86 1jd0A1 THR 91 HB 0.25 -0.01 -0.07 -0.04 4.32 4.45 1jd0A1 THR 91 HG23 0.08 0.04 -0.13 -0.04 1.22 1.17 1jd0A1 GLN 92 H -0.04 0.32 0.39 -0.55 8.47 8.59 1jd0A1 GLN 92 HA -0.00 0.18 0.67 -0.75 4.36 4.45 1jd0A1 GLN 92 HB2 0.10 0.06 0.11 -0.04 2.15 2.38 1jd0A1 GLN 92 HB3 0.06 0.11 -0.09 -0.04 2.02 2.06 1jd0A1 GLN 92 HG2 0.09 -0.08 -0.19 -0.04 2.40 2.18 1jd0A1 GLN 92 HG3 0.16 -0.06 -0.24 -0.04 2.39 2.21 1jd0A1 GLN 92 HE21 0.06 0.02 -0.11 -0.04 6.97 6.90 1jd0A1 GLN 92 HE22 0.07 -0.03 -0.12 -0.04 7.69 7.56 1jd0A1 LEU 93 H 0.04 0.54 0.45 -0.55 8.37 8.86 1jd0A1 LEU 93 HA -0.00 0.34 1.08 -0.75 4.35 5.01 1jd0A1 LEU 93 HB2 -0.02 0.05 0.17 -0.04 1.64 1.80 1jd0A1 LEU 93 HB3 -0.07 -0.06 0.09 -0.04 1.64 1.56 1jd0A1 LEU 93 HG -0.06 0.04 0.05 -0.04 1.64 1.63 1jd0A1 LEU 93 HD13 0.03 -0.02 -0.18 -0.04 0.93 0.72 1jd0A1 LEU 93 HD23 -0.14 -0.01 -0.06 -0.04 0.89 0.64 1jd0A1 HIS 94 H -0.20 0.53 0.47 -0.55 8.41 8.66 1jd0A1 HIS 94 HA 0.13 0.25 0.74 -0.75 4.63 5.00 1jd0A1 HIS 94 HB2 0.10 0.00 0.16 -0.04 3.26 3.48 1jd0A1 HIS 94 HB3 0.11 -0.00 -0.05 -0.04 3.20 3.22 1jd0A1 HIS 94 HD2 -0.22 0.16 -0.28 -0.04 6.97 6.59 1jd0A1 HIS 94 HE1 0.25 -0.04 -0.14 -0.04 7.75 7.78 1jd0A1 LEU 95 H 0.34 0.22 0.32 -0.55 8.37 8.70 1jd0A1 LEU 95 HA 0.13 0.30 1.24 -0.75 4.35 5.27 1jd0A1 LEU 95 HB2 0.56 -0.03 0.03 -0.04 1.64 2.16 1jd0A1 LEU 95 HB3 0.45 -0.00 0.08 -0.04 1.64 2.13 1jd0A1 LEU 95 HG 0.23 0.08 -0.21 -0.04 1.64 1.70 1jd0A1 LEU 95 HD13 0.27 -0.02 -0.14 -0.04 0.93 1.00 1jd0A1 LEU 95 HD23 0.39 -0.02 -0.13 -0.04 0.89 1.09 1jd0A1 HIS 96 H 0.31 0.39 0.39 -0.55 8.41 8.96 1jd0A1 HIS 96 HA -0.23 0.22 0.83 -0.75 4.63 4.70 1jd0A1 HIS 96 HB2 0.06 -0.18 0.14 -0.04 3.26 3.24 1jd0A1 HIS 96 HB3 0.06 0.17 0.01 -0.04 3.20 3.40 1jd0A1 HIS 96 HD2 -0.32 -0.05 -0.19 -0.04 6.97 6.37 1jd0A1 HIS 96 HE1 0.36 -0.02 -0.09 -0.04 7.75 7.95 1jd0A1 TRP 97 H -0.51 0.23 0.14 -0.55 7.97 7.29 1jd0A1 TRP 97 HA 0.02 0.15 0.71 -0.75 4.62 4.74 1jd0A1 TRP 97 HB2 -0.03 -0.09 0.04 -0.04 3.23 3.11 1jd0A1 TRP 97 HB3 0.01 -0.02 -0.22 -0.04 3.23 2.96 1jd0A1 TRP 97 HD1 -0.04 0.13 -0.19 -0.04 7.22 7.08 1jd0A1 TRP 97 HE1 -0.07 0.50 0.19 -0.04 10.20 10.78 1jd0A1 TRP 97 HE3 0.04 -0.12 -0.48 -0.04 7.59 6.99 1jd0A1 TRP 97 HZ2 -0.04 0.07 -0.07 -0.04 7.44 7.35 1jd0A1 TRP 97 HZ3 0.04 -0.12 -0.06 -0.04 7.13 6.94 1jd0A1 TRP 97 HH2 0.01 -0.15 -0.05 -0.04 7.19 6.96 1jd0A1 GLY 98 H 0.23 0.14 0.12 -0.55 8.43 8.37 1jd0A1 GLY 98 HA2 0.21 0.16 0.88 -0.51 4.01 4.75 1jd0A1 GLY 98 HA3 0.06 0.09 0.47 -0.51 4.01 4.12 1jd0A1 ASN 99 H 0.04 0.47 0.11 -0.55 8.53 8.60 1jd0A1 ASN 99 HA 0.09 0.28 0.60 -0.75 4.76 4.98 1jd0A1 ASN 99 HB2 0.01 0.09 0.13 -0.04 2.88 3.08 1jd0A1 ASN 99 HB3 0.04 0.07 -0.22 -0.04 2.79 2.64 1jd0A1 ASN 99 HD21 0.01 0.03 -0.06 -0.04 7.03 6.96 1jd0A1 ASN 99 HD22 0.03 0.04 -0.11 -0.04 7.74 7.67 1jd0A1 PRO 100 HA -0.05 0.05 0.37 -0.51 4.44 4.31 1jd0A1 PRO 100 HB2 -0.03 0.01 0.04 -0.04 2.28 2.26 1jd0A1 PRO 100 HB3 -0.04 0.02 0.06 -0.04 2.02 2.02 1jd0A1 PRO 100 HG2 -0.04 0.09 0.03 -0.04 2.03 2.07 1jd0A1 PRO 100 HG3 -0.05 0.04 0.01 -0.04 2.03 1.99 1jd0A1 PRO 100 HD2 -0.01 0.09 0.18 -0.04 3.68 3.89 1jd0A1 PRO 100 HD3 -0.00 0.31 0.20 -0.04 3.65 4.12 1jd0A1 ASN 101 H -0.02 0.09 -0.29 -0.55 8.53 7.77 1jd0A1 ASN 101 HA -0.01 0.14 0.59 -0.75 4.76 4.72 1jd0A1 ASN 101 HB2 -0.01 0.01 -0.03 -0.04 2.88 2.81 1jd0A1 ASN 101 HB3 -0.01 0.02 0.07 -0.04 2.79 2.84 1jd0A1 ASN 101 HD21 -0.02 0.02 -0.02 -0.04 7.03 6.97 1jd0A1 ASN 101 HD22 -0.02 0.02 -0.01 -0.04 7.74 7.69 1jd0A1 ASP 102 H -0.02 0.25 -0.43 -0.55 8.40 7.66 1jd0A1 ASP 102 HA 0.05 0.16 0.60 -0.75 4.63 4.68 1jd0A1 ASP 102 HB2 0.03 0.01 -0.21 -0.04 2.71 2.49 1jd0A1 ASP 102 HB3 0.03 -0.07 0.18 -0.04 2.70 2.80 1jd0A1 PRO 102 HA -0.14 -0.02 0.54 -0.51 4.44 4.31 1jd0A1 PRO 102 HB2 -0.23 -0.06 0.20 -0.04 2.28 2.14 1jd0A1 PRO 102 HB3 -0.15 0.05 0.05 -0.04 2.02 1.94 1jd0A1 PRO 102 HG2 -0.65 0.00 0.01 -0.04 2.03 1.36 1jd0A1 PRO 102 HG3 -0.18 0.03 0.04 -0.04 2.03 1.88 1jd0A1 PRO 102 HD2 -0.13 0.12 -0.03 -0.04 3.68 3.59 1jd0A1 PRO 102 HD3 -0.10 0.27 -0.20 -0.04 3.65 3.58 1jd0A1 HIS 103 H -0.14 0.50 -0.19 -0.55 8.41 8.04 1jd0A1 HIS 103 HA -0.07 0.14 0.55 -0.75 4.63 4.50 1jd0A1 HIS 103 HB2 -0.19 0.02 0.07 -0.04 3.26 3.11 1jd0A1 HIS 103 HB3 -0.08 -0.02 -0.05 -0.04 3.20 3.01 1jd0A1 HIS 103 HD2 -0.06 0.01 -0.17 -0.04 6.97 6.70 1jd0A1 HIS 103 HE1 -0.03 0.01 -0.07 -0.04 7.75 7.61 1jd0A1 GLY 104 H -0.08 0.51 0.05 -0.55 8.43 8.36 1jd0A1 GLY 104 HA2 -1.21 0.26 0.66 -0.51 4.01 3.20 1jd0A1 GLY 104 HA3 -0.22 -0.20 -0.10 -0.51 4.01 2.98 1jd0A1 SER 105 H 0.02 0.34 -0.26 -0.55 8.46 8.02 1jd0A1 SER 105 HA 0.09 -0.02 0.19 -0.75 4.49 4.00 1jd0A1 SER 105 HB2 0.14 -0.06 -0.00 -0.04 3.95 3.98 1jd0A1 SER 105 HB3 0.21 -0.01 -0.08 -0.04 3.93 4.00 1jd0A1 GLU 106 H 0.07 -0.02 0.06 -0.55 8.60 8.16 1jd0A1 GLU 106 HA 0.08 0.26 0.58 -0.75 4.29 4.46 1jd0A1 GLU 106 HB2 -0.04 -0.13 0.10 -0.04 2.09 1.98 1jd0A1 GLU 106 HB3 -0.17 0.06 0.00 -0.04 1.99 1.84 1jd0A1 GLU 106 HG2 -0.00 0.08 -0.06 -0.04 2.34 2.32 1jd0A1 GLU 106 HG3 -0.24 -0.04 0.01 -0.04 2.34 2.03 1jd0A1 HIS 107 H 0.07 -0.04 0.04 -0.55 8.41 7.93 1jd0A1 HIS 107 HA -0.17 0.17 0.55 -0.75 4.63 4.42 1jd0A1 HIS 107 HB2 -0.10 -0.07 0.02 -0.04 3.26 3.07 1jd0A1 HIS 107 HB3 -0.20 0.10 0.02 -0.04 3.20 3.07 1jd0A1 HIS 107 HD2 -0.33 0.10 0.03 -0.04 6.97 6.73 1jd0A1 HIS 107 HE1 -1.81 0.03 -0.10 -0.04 7.75 5.83 1jd0A1 THR 108 H -0.10 0.32 0.22 -0.55 8.28 8.17 1jd0A1 THR 108 HA -0.01 0.30 0.74 -0.75 4.39 4.67 1jd0A1 THR 108 HB -0.19 -0.04 -0.49 -0.04 4.32 3.56 1jd0A1 THR 108 HG23 -0.68 0.04 -0.45 -0.04 1.22 0.09 1jd0A1 VAL 109 H 0.08 0.71 0.16 -0.55 8.24 8.64 1jd0A1 VAL 109 HA -0.02 0.20 1.03 -0.75 4.13 4.59 1jd0A1 VAL 109 HB 0.30 0.03 0.11 -0.04 2.12 2.52 1jd0A1 VAL 109 HG13 0.17 0.01 -0.06 -0.04 0.97 1.05 1jd0A1 VAL 109 HG23 0.05 0.02 -0.17 -0.04 0.95 0.80 1jd0A1 SER 110 H 0.05 0.65 0.14 -0.55 8.46 8.76 1jd0A1 SER 110 HA 0.05 -0.05 0.32 -0.75 4.49 4.05 1jd0A1 SER 110 HB2 0.03 0.18 -0.03 -0.04 3.95 4.09 1jd0A1 SER 110 HB3 0.02 -0.01 0.23 -0.04 3.93 4.13 1jd0A1 GLY 111 H -0.03 0.03 -0.42 -0.55 8.43 7.46 1jd0A1 GLY 111 HA2 -0.08 -0.01 0.15 -0.51 4.01 3.56 1jd0A1 GLY 111 HA3 -0.07 0.09 0.32 -0.51 4.01 3.85 1jd0A1 GLN 112 H -0.05 0.46 -0.66 -0.55 8.47 7.67 1jd0A1 GLN 112 HA -0.09 0.14 0.89 -0.75 4.36 4.54 1jd0A1 GLN 112 HB2 -0.14 0.01 0.10 -0.04 2.15 2.09 1jd0A1 GLN 112 HB3 -0.20 0.05 0.04 -0.04 2.02 1.87 1jd0A1 GLN 112 HG2 -0.06 0.19 -0.01 -0.04 2.40 2.48 1jd0A1 GLN 112 HG3 -0.10 -0.07 0.01 -0.04 2.39 2.19 1jd0A1 GLN 112 HE21 -0.06 -0.05 -0.09 -0.04 6.97 6.72 1jd0A1 GLN 112 HE22 -0.05 0.37 -0.01 -0.04 7.69 7.96 1jd0A1 HIS 113 H 0.00 0.13 0.15 -0.55 8.41 8.15 1jd0A1 HIS 113 HA 0.02 0.14 0.52 -0.75 4.63 4.56 1jd0A1 HIS 113 HB2 -0.08 -0.08 0.08 -0.04 3.26 3.14 1jd0A1 HIS 113 HB3 -0.04 0.06 -0.12 -0.04 3.20 3.05 1jd0A1 HIS 113 HD2 -0.06 -0.06 -0.01 -0.04 6.97 6.79 1jd0A1 HIS 113 HE1 -0.16 0.12 -0.10 -0.04 7.75 7.56 1jd0A1 PHE 114 H 0.32 0.15 0.14 -0.55 8.34 8.39 1jd0A1 PHE 114 HA 0.08 0.16 0.80 -0.75 4.62 4.90 1jd0A1 PHE 114 HB2 0.06 -0.00 0.13 -0.04 3.15 3.29 1jd0A1 PHE 114 HB3 0.05 0.14 0.16 -0.04 3.06 3.37 1jd0A1 PHE 114 HD2 0.03 -0.01 -0.17 -0.04 7.28 7.08 1jd0A1 PHE 114 HE2 0.02 -0.03 -0.06 -0.04 7.38 7.27 1jd0A1 PHE 114 HZ 0.04 0.01 -0.04 -0.04 7.32 7.29 1jd0A1 ALA 115 H 0.18 0.21 0.37 -0.55 8.40 8.60 1jd0A1 ALA 115 HA -0.01 0.21 0.46 -0.75 4.34 4.25 1jd0A1 ALA 115 HB3 0.01 -0.02 0.08 -0.04 1.41 1.44 1jd0A1 ALA 116 H 0.15 0.44 0.09 -0.55 8.40 8.52 1jd0A1 ALA 116 HA 0.16 0.23 0.43 -0.75 4.34 4.40 1jd0A1 ALA 116 HB3 0.18 -0.00 -0.06 -0.04 1.41 1.48 1jd0A1 GLU 117 H 0.22 0.54 0.32 -0.55 8.60 9.13 1jd0A1 GLU 117 HA 0.12 0.26 0.93 -0.75 4.29 4.84 1jd0A1 GLU 117 HB2 0.12 -0.06 -0.10 -0.04 2.09 2.00 1jd0A1 GLU 117 HB3 0.08 0.02 0.12 -0.04 1.99 2.17 1jd0A1 GLU 117 HG2 -0.01 0.07 -0.21 -0.04 2.34 2.14 1jd0A1 GLU 117 HG3 0.16 0.10 -0.05 -0.04 2.34 2.51 1jd0A1 LEU 118 H 0.15 0.63 0.37 -0.55 8.37 8.98 1jd0A1 LEU 118 HA 0.11 0.25 1.05 -0.75 4.35 5.01 1jd0A1 LEU 118 HB2 0.30 -0.04 0.04 -0.04 1.64 1.90 1jd0A1 LEU 118 HB3 0.23 -0.02 0.19 -0.04 1.64 2.00 1jd0A1 LEU 118 HG 0.12 0.01 -0.36 -0.04 1.64 1.37 1jd0A1 LEU 118 HD13 0.09 0.05 -0.02 -0.04 0.93 1.01 1jd0A1 LEU 118 HD23 0.08 -0.01 -0.10 -0.04 0.89 0.82 1jd0A1 HIS 119 H -0.04 0.69 0.41 -0.55 8.41 8.92 1jd0A1 HIS 119 HA 0.14 0.39 1.12 -0.75 4.63 5.53 1jd0A1 HIS 119 HB2 -0.57 -0.01 0.09 -0.04 3.26 2.73 1jd0A1 HIS 119 HB3 0.03 -0.02 -0.08 -0.04 3.20 3.08 1jd0A1 HIS 119 HD2 0.39 0.15 -0.05 -0.04 6.97 7.41 1jd0A1 HIS 119 HE1 0.10 0.02 -0.09 -0.04 7.75 7.73 1jd0A1 ILE 120 H 0.16 0.66 0.30 -0.55 8.25 8.83 1jd0A1 ILE 120 HA -0.01 0.16 1.06 -0.75 4.18 4.64 1jd0A1 ILE 120 HB 0.22 -0.06 0.21 -0.04 1.89 2.22 1jd0A1 ILE 120 HG12 -0.00 0.02 -0.09 -0.04 1.49 1.37 1jd0A1 ILE 120 HG13 0.12 0.01 -0.18 -0.04 1.21 1.12 1jd0A1 ILE 120 HG23 -0.12 0.00 -0.10 -0.04 0.93 0.67 1jd0A1 ILE 120 HD13 0.07 -0.01 -0.11 -0.04 0.88 0.79 1jd0A1 VAL 121 H -0.01 0.70 0.36 -0.55 8.24 8.74 1jd0A1 VAL 121 HA 0.02 0.12 0.79 -0.75 4.13 4.30 1jd0A1 VAL 121 HB 0.06 -0.09 0.13 -0.04 2.12 2.17 1jd0A1 VAL 121 HG13 0.04 0.01 -0.13 -0.04 0.97 0.85 1jd0A1 VAL 121 HG23 0.17 0.02 -0.13 -0.04 0.95 0.96 1jd0A1 HIS 122 H 0.15 0.54 0.38 -0.55 8.41 8.93 1jd0A1 HIS 122 HA 0.09 0.19 0.87 -0.75 4.63 5.03 1jd0A1 HIS 122 HB2 0.04 0.03 -0.02 -0.04 3.26 3.27 1jd0A1 HIS 122 HB3 0.09 -0.05 -0.35 -0.04 3.20 2.85 1jd0A1 HIS 122 HD2 0.11 0.04 -0.29 -0.04 6.97 6.79 1jd0A1 HIS 122 HE1 0.13 -0.04 -0.15 -0.04 7.75 7.64 1jd0A1 TYR 123 H -0.05 0.66 0.31 -0.55 8.29 8.66 1jd0A1 TYR 123 HA 0.20 0.33 1.10 -0.75 4.56 5.44 1jd0A1 TYR 123 HB2 0.07 0.10 -0.01 -0.04 3.06 3.18 1jd0A1 TYR 123 HB3 0.06 -0.09 -0.13 -0.04 2.98 2.79 1jd0A1 TYR 123 HD2 0.06 0.07 -0.41 -0.04 7.15 6.83 1jd0A1 TYR 123 HE2 0.03 0.20 -0.20 -0.04 6.85 6.84 1jd0A1 ASN 124 H 0.22 0.73 0.24 -0.55 8.53 9.18 1jd0A1 ASN 124 HA -0.79 0.14 0.60 -0.75 4.76 3.96 1jd0A1 ASN 124 HB2 -0.13 0.32 0.19 -0.04 2.88 3.21 1jd0A1 ASN 124 HB3 0.21 -0.06 0.27 -0.04 2.79 3.18 1jd0A1 ASN 124 HD21 -0.16 -0.10 -0.05 -0.04 7.03 6.67 1jd0A1 ASN 124 HD22 -0.07 0.39 0.06 -0.04 7.74 8.08 1jd0A1 SER 125 H -0.34 0.35 0.42 -0.55 8.46 8.35 1jd0A1 SER 125 HA 0.15 0.38 0.56 -0.75 4.49 4.82 1jd0A1 SER 125 HB2 -0.06 0.01 0.09 -0.04 3.95 3.95 1jd0A1 SER 125 HB3 -0.39 -0.00 0.09 -0.04 3.93 3.58 1jd0A1 ASP 126 H -0.21 0.13 -0.15 -0.55 8.40 7.63 1jd0A1 ASP 126 HA -0.10 0.13 0.56 -0.75 4.63 4.46 1jd0A1 ASP 126 HB2 -0.18 -0.01 0.08 -0.04 2.71 2.56 1jd0A1 ASP 126 HB3 -0.12 0.04 0.04 -0.04 2.70 2.63 1jd0A1 LEU 127 H -0.24 0.10 -0.26 -0.55 8.37 7.42 1jd0A1 LEU 127 HA -0.30 0.20 0.92 -0.75 4.35 4.41 1jd0A1 LEU 127 HB2 -0.89 0.08 0.02 -0.04 1.64 0.81 1jd0A1 LEU 127 HB3 -0.92 -0.01 0.01 -0.04 1.64 0.67 1jd0A1 LEU 127 HG -0.23 -0.12 -0.17 -0.04 1.64 1.08 1jd0A1 LEU 127 HD13 -0.12 0.02 -0.06 -0.04 0.93 0.73 1jd0A1 LEU 127 HD23 -0.17 0.02 -0.08 -0.04 0.89 0.62 1jd0A1 TYR 128 H -0.08 0.44 0.12 -0.55 8.29 8.22 1jd0A1 TYR 128 HA 0.01 0.21 0.93 -0.75 4.56 4.96 1jd0A1 TYR 128 HB2 0.09 0.04 -0.01 -0.04 3.06 3.14 1jd0A1 TYR 128 HB3 0.00 -0.11 -0.00 -0.04 2.98 2.83 1jd0A1 TYR 128 HD2 0.02 0.03 0.00 -0.04 7.15 7.16 1jd0A1 TYR 128 HE2 0.01 0.07 -0.11 -0.04 6.85 6.77 1jd0A1 PRO 129 HA 0.09 0.16 0.53 -0.51 4.44 4.70 1jd0A1 PRO 129 HB2 0.01 -0.01 0.01 -0.04 2.28 2.25 1jd0A1 PRO 129 HB3 0.03 0.05 0.08 -0.04 2.02 2.14 1jd0A1 PRO 129 HG2 0.01 -0.09 0.08 -0.04 2.03 1.99 1jd0A1 PRO 129 HG3 0.03 0.05 0.07 -0.04 2.03 2.14 1jd0A1 PRO 129 HD2 0.18 0.09 0.21 -0.04 3.68 4.12 1jd0A1 PRO 129 HD3 0.09 0.20 0.15 -0.04 3.65 4.05 1jd0A1 ASP 130 H -0.07 0.18 -0.06 -0.55 8.40 7.91 1jd0A1 ASP 130 HA -0.87 0.24 0.51 -0.75 4.63 3.76 1jd0A1 ASP 130 HB2 -0.25 -0.11 0.15 -0.04 2.71 2.45 1jd0A1 ASP 130 HB3 -0.15 0.22 -0.06 -0.04 2.70 2.66 1jd0A1 ALA 131 H -0.63 0.23 0.11 -0.55 8.40 7.57 1jd0A1 ALA 131 HA -0.20 0.13 0.35 -0.75 4.34 3.87 1jd0A1 ALA 131 HB3 -0.07 0.04 0.01 -0.04 1.41 1.35 1jd0A1 SER 132 H -0.15 0.08 -0.14 -0.55 8.46 7.70 1jd0A1 SER 132 HA -0.06 0.12 0.35 -0.75 4.49 4.14 1jd0A1 SER 132 HB2 -0.07 -0.07 0.03 -0.04 3.95 3.81 1jd0A1 SER 132 HB3 -0.05 0.08 -0.03 -0.04 3.93 3.89 1jd0A1 THR 133 H -0.11 0.04 -0.25 -0.55 8.28 7.40 1jd0A1 THR 133 HA -0.08 0.12 0.42 -0.75 4.39 4.09 1jd0A1 THR 133 HB -0.02 0.06 0.04 -0.04 4.32 4.35 1jd0A1 THR 133 HG23 -0.03 -0.01 0.00 -0.04 1.22 1.14 1jd0A1 ALA 134 H -0.16 0.28 -0.26 -0.55 8.40 7.72 1jd0A1 ALA 134 HA -0.90 0.08 0.50 -0.75 4.34 3.27 1jd0A1 ALA 134 HB3 0.02 0.01 0.10 -0.04 1.41 1.50 1jd0A1 SER 135 H -0.11 0.48 -0.22 -0.55 8.46 8.06 1jd0A1 SER 135 HA -0.05 -0.01 0.22 -0.75 4.49 3.89 1jd0A1 SER 135 HB2 -0.04 -0.08 0.00 -0.04 3.95 3.79 1jd0A1 SER 135 HB3 -0.05 0.06 0.07 -0.04 3.93 3.98 1jd0A1 ASN 136 H -0.12 0.22 -0.41 -0.55 8.53 7.67 1jd0A1 ASN 136 HA -0.04 0.18 0.90 -0.75 4.76 5.04 1jd0A1 ASN 136 HB2 -0.03 -0.02 0.14 -0.04 2.88 2.93 1jd0A1 ASN 136 HB3 -0.04 -0.03 -0.04 -0.04 2.79 2.64 1jd0A1 ASN 136 HD21 -0.03 -0.03 -0.01 -0.04 7.03 6.92 1jd0A1 ASN 136 HD22 -0.02 -0.02 0.04 -0.04 7.74 7.69 1jd0A1 LYS 137 H -0.16 0.56 -0.21 -0.55 8.42 8.05 1jd0A1 LYS 137 HA -0.04 0.14 0.94 -0.75 4.32 4.60 1jd0A1 LYS 137 HB2 -0.67 0.07 0.06 -0.04 1.87 1.29 1jd0A1 LYS 137 HB3 -0.06 -0.06 0.07 -0.04 1.79 1.70 1jd0A1 LYS 137 HG2 -0.06 -0.01 -0.08 -0.04 1.46 1.27 1jd0A1 LYS 137 HG3 -0.19 -0.06 -0.33 -0.04 1.46 0.85 1jd0A1 LYS 137 HD2 -0.50 0.06 -0.06 -0.04 1.69 1.15 1jd0A1 LYS 137 HD3 0.08 -0.05 -0.02 -0.04 1.68 1.64 1jd0A1 LYS 137 HE2 0.03 -0.08 -0.01 -0.04 2.99 2.89 1jd0A1 LYS 137 HE3 -0.00 -0.05 -0.01 -0.04 2.99 2.89 1jd0A1 SER 138 H 0.06 0.09 0.12 -0.55 8.46 8.18 1jd0A1 SER 138 HA 0.06 0.03 0.39 -0.75 4.49 4.22 1jd0A1 SER 138 HB2 0.06 0.01 0.13 -0.04 3.95 4.12 1jd0A1 SER 138 HB3 0.11 -0.00 0.09 -0.04 3.93 4.09 1jd0A1 GLU 139 H 0.08 0.14 0.19 -0.55 8.60 8.46 1jd0A1 GLU 139 HA 0.11 0.05 0.32 -0.75 4.29 4.02 1jd0A1 GLU 139 HB2 0.13 0.11 -0.11 -0.04 2.09 2.18 1jd0A1 GLU 139 HB3 0.18 -0.05 0.14 -0.04 1.99 2.23 1jd0A1 GLU 139 HG2 0.08 0.03 0.02 -0.04 2.34 2.43 1jd0A1 GLU 139 HG3 0.08 -0.07 -0.12 -0.04 2.34 2.19 1jd0A1 GLY 140 H 0.08 0.35 -0.20 -0.55 8.43 8.11 1jd0A1 GLY 140 HA2 0.24 -0.05 0.44 -0.51 4.01 4.14 1jd0A1 GLY 140 HA3 -0.04 0.36 0.31 -0.51 4.01 4.13 1jd0A1 LEU 141 H 0.08 0.53 0.07 -0.55 8.37 8.51 1jd0A1 LEU 141 HA 0.23 0.20 1.13 -0.75 4.35 5.16 1jd0A1 LEU 141 HB2 -0.08 -0.01 -0.15 -0.04 1.64 1.36 1jd0A1 LEU 141 HB3 -0.05 -0.02 -0.02 -0.04 1.64 1.51 1jd0A1 LEU 141 HG 0.01 0.01 -0.44 -0.04 1.64 1.18 1jd0A1 LEU 141 HD13 -0.03 -0.02 -0.12 -0.04 0.93 0.71 1jd0A1 LEU 141 HD23 0.10 0.04 -0.12 -0.04 0.89 0.87 1jd0A1 ALA 142 H -0.01 0.64 0.19 -0.55 8.40 8.68 1jd0A1 ALA 142 HA -0.44 0.19 0.83 -0.75 4.34 4.17 1jd0A1 ALA 142 HB3 -0.84 -0.01 -0.08 -0.04 1.41 0.44 1jd0A1 VAL 143 H -0.61 0.45 0.15 -0.55 8.24 7.68 1jd0A1 VAL 143 HA -0.14 0.30 1.14 -0.75 4.13 4.67 1jd0A1 VAL 143 HB -1.77 -0.02 -0.05 -0.04 2.12 0.23 1jd0A1 VAL 143 HG13 -0.30 0.00 -0.29 -0.04 0.97 0.34 1jd0A1 VAL 143 HG23 -0.51 -0.02 -0.22 -0.04 0.95 0.16 1jd0A1 LEU 144 H 0.06 0.56 0.32 -0.55 8.37 8.76 1jd0A1 LEU 144 HA -0.09 0.27 0.96 -0.75 4.35 4.74 1jd0A1 LEU 144 HB2 0.23 -0.09 0.17 -0.04 1.64 1.91 1jd0A1 LEU 144 HB3 0.26 0.03 0.03 -0.04 1.64 1.92 1jd0A1 LEU 144 HG 0.08 0.05 -0.07 -0.04 1.64 1.65 1jd0A1 LEU 144 HD13 0.38 -0.02 -0.08 -0.04 0.93 1.17 1jd0A1 LEU 144 HD23 -0.07 0.02 -0.11 -0.04 0.89 0.69 1jd0A1 ALA 145 H 0.03 0.71 0.46 -0.55 8.40 9.05 1jd0A1 ALA 145 HA 0.46 0.41 1.18 -0.75 4.34 5.64 1jd0A1 ALA 145 HB3 0.37 -0.04 0.03 -0.04 1.41 1.74 1jd0A1 VAL 146 H 0.27 0.62 0.36 -0.55 8.24 8.94 1jd0A1 VAL 146 HA 0.27 0.18 1.02 -0.75 4.13 4.84 1jd0A1 VAL 146 HB 0.22 -0.11 0.16 -0.04 2.12 2.35 1jd0A1 VAL 146 HG13 0.13 0.08 -0.05 -0.04 0.97 1.09 1jd0A1 VAL 146 HG23 0.26 0.03 -0.13 -0.04 0.95 1.07 1jd0A1 LEU 147 H 0.01 0.28 0.13 -0.55 8.37 8.25 1jd0A1 LEU 147 HA -0.03 0.11 0.73 -0.75 4.35 4.40 1jd0A1 LEU 147 HB2 -0.49 0.03 0.02 -0.04 1.64 1.16 1jd0A1 LEU 147 HB3 -1.01 -0.01 0.02 -0.04 1.64 0.60 1jd0A1 LEU 147 HG -0.12 -0.01 -0.07 -0.04 1.64 1.40 1jd0A1 LEU 147 HD13 -0.57 0.03 -0.12 -0.04 0.93 0.24 1jd0A1 LEU 147 HD23 -0.09 -0.02 -0.07 -0.04 0.89 0.68 1jd0A1 ILE 148 H 0.08 0.60 0.34 -0.55 8.25 8.72 1jd0A1 ILE 148 HA -0.00 0.25 1.03 -0.75 4.18 4.69 1jd0A1 ILE 148 HB 0.07 -0.12 -0.08 -0.04 1.89 1.72 1jd0A1 ILE 148 HG12 -0.15 0.04 -0.25 -0.04 1.49 1.10 1jd0A1 ILE 148 HG13 0.06 0.08 -0.45 -0.04 1.21 0.85 1jd0A1 ILE 148 HG23 -0.09 -0.01 -0.27 -0.04 0.93 0.53 1jd0A1 ILE 148 HD13 0.12 -0.02 -0.24 -0.04 0.88 0.70 1jd0A1 GLU 149 H 0.05 0.73 0.37 -0.55 8.60 9.20 1jd0A1 GLU 149 HA 0.11 0.01 0.99 -0.75 4.29 4.66 1jd0A1 GLU 149 HB2 0.09 0.03 0.14 -0.04 2.09 2.31 1jd0A1 GLU 149 HB3 0.31 0.01 -0.01 -0.04 1.99 2.25 1jd0A1 GLU 149 HG2 0.12 0.15 -0.07 -0.04 2.34 2.50 1jd0A1 GLU 149 HG3 0.06 -0.04 -0.25 -0.04 2.34 2.07 1jd0A1 MET 150 H 0.02 0.15 0.20 -0.55 8.47 8.29 1jd0A1 MET 150 HA -0.01 0.22 0.62 -0.75 4.52 4.60 1jd0A1 MET 150 HB2 -0.02 0.02 0.12 -0.04 2.15 2.22 1jd0A1 MET 150 HB3 -0.00 0.01 0.15 -0.04 2.03 2.15 1jd0A1 MET 150 HG2 0.00 0.03 -0.10 -0.04 2.63 2.52 1jd0A1 MET 150 HG3 -0.01 -0.04 -0.12 -0.04 2.56 2.35 1jd0A1 MET 150 HE3 -0.05 0.02 0.05 -0.04 2.10 2.07 1jd0A1 GLY 151 H 0.01 0.68 0.19 -0.55 8.43 8.76 1jd0A1 GLY 151 HA2 0.02 0.06 0.38 -0.51 4.01 3.96 1jd0A1 GLY 151 HA3 0.01 0.02 0.35 -0.51 4.01 3.88 1jd0A1 SER 152 H 0.02 0.15 0.02 -0.55 8.46 8.11 1jd0A1 SER 152 HA 0.06 0.04 0.45 -0.75 4.49 4.29 1jd0A1 SER 152 HB2 0.06 0.04 0.07 -0.04 3.95 4.08 1jd0A1 SER 152 HB3 0.03 0.01 0.09 -0.04 3.93 4.01 1jd0A1 PHE 153 H 0.20 0.11 0.15 -0.55 8.34 8.25 1jd0A1 PHE 153 HA 0.01 -0.19 0.46 -0.75 4.62 4.15 1jd0A1 PHE 153 HB2 0.00 -0.01 0.15 -0.04 3.15 3.25 1jd0A1 PHE 153 HB3 0.00 0.05 0.11 -0.04 3.06 3.18 1jd0A1 PHE 153 HD2 0.01 -0.05 -0.06 -0.04 7.28 7.14 1jd0A1 PHE 153 HE2 0.01 0.02 -0.07 -0.04 7.38 7.30 1jd0A1 PHE 153 HZ 0.00 0.07 -0.07 -0.04 7.32 7.28 1jd0A1 ASN 154 H -0.67 0.01 0.18 -0.55 8.53 7.51 1jd0A1 ASN 154 HA -0.20 0.29 0.95 -0.75 4.76 5.05 1jd0A1 ASN 154 HB2 -0.15 0.46 0.24 -0.04 2.88 3.39 1jd0A1 ASN 154 HB3 -0.17 -0.16 0.28 -0.04 2.79 2.70 1jd0A1 ASN 154 HD21 0.11 0.08 0.04 -0.04 7.03 7.22 1jd0A1 ASN 154 HD22 -0.08 0.40 0.14 -0.04 7.74 8.16 1jd0A1 PRO 155 HA -0.20 0.06 0.39 -0.51 4.44 4.18 1jd0A1 PRO 155 HB2 -0.03 0.05 0.03 -0.04 2.28 2.29 1jd0A1 PRO 155 HB3 0.06 0.07 0.06 -0.04 2.02 2.16 1jd0A1 PRO 155 HG2 0.07 0.08 0.05 -0.04 2.03 2.20 1jd0A1 PRO 155 HG3 0.27 0.02 -0.01 -0.04 2.03 2.26 1jd0A1 PRO 155 HD2 -0.06 0.12 0.22 -0.04 3.68 3.92 1jd0A1 PRO 155 HD3 -0.08 0.39 0.02 -0.04 3.65 3.93 1jd0A1 SER 156 H -0.11 0.16 -0.21 -0.55 8.46 7.75 1jd0A1 SER 156 HA -0.24 0.12 0.43 -0.75 4.49 4.04 1jd0A1 SER 156 HB2 -0.04 0.08 -0.01 -0.04 3.95 3.94 1jd0A1 SER 156 HB3 -0.09 0.03 -0.16 -0.04 3.93 3.67 1jd0A1 TYR 157 H -0.01 0.14 -0.15 -0.55 8.29 7.71 1jd0A1 TYR 157 HA -0.40 0.14 0.44 -0.75 4.56 3.98 1jd0A1 TYR 157 HB2 -0.28 0.01 0.11 -0.04 3.06 2.86 1jd0A1 TYR 157 HB3 -0.83 -0.03 -0.02 -0.04 2.98 2.06 1jd0A1 TYR 157 HD2 -0.25 -0.05 -0.03 -0.04 7.15 6.78 1jd0A1 TYR 157 HE2 -0.01 0.08 -0.04 -0.04 6.85 6.84 1jd0A1 ASP 158 H -0.26 0.35 -0.43 -0.55 8.40 7.51 1jd0A1 ASP 158 HA -0.03 -0.05 0.43 -0.75 4.63 4.22 1jd0A1 ASP 158 HB2 -0.24 0.07 0.07 -0.04 2.71 2.58 1jd0A1 ASP 158 HB3 0.00 0.13 -0.04 -0.04 2.70 2.75 1jd0A1 LYS 159 H -0.38 0.38 -0.58 -0.55 8.42 7.29 1jd0A1 LYS 159 HA -0.19 0.05 0.38 -0.75 4.32 3.81 1jd0A1 LYS 159 HB2 -1.26 0.16 0.05 -0.04 1.87 0.77 1jd0A1 LYS 159 HB3 -0.80 0.03 0.03 -0.04 1.79 1.01 1jd0A1 LYS 159 HG2 -0.27 -0.03 0.01 -0.04 1.46 1.13 1jd0A1 LYS 159 HG3 -0.36 0.17 0.12 -0.04 1.46 1.35 1jd0A1 LYS 159 HD2 -0.78 -0.00 0.02 -0.04 1.69 0.89 1jd0A1 LYS 159 HD3 -0.45 0.02 -0.01 -0.04 1.68 1.20 1jd0A1 LYS 159 HE2 -0.11 0.01 -0.03 -0.04 2.99 2.82 1jd0A1 LYS 159 HE3 -0.15 -0.03 -0.14 -0.04 2.99 2.62 1jd0A1 ILE 160 H -0.33 0.28 -0.54 -0.55 8.25 7.12 1jd0A1 ILE 160 HA 0.07 0.20 0.72 -0.75 4.18 4.42 1jd0A1 ILE 160 HB -0.39 0.09 0.11 -0.04 1.89 1.66 1jd0A1 ILE 160 HG12 0.09 0.04 -0.12 -0.04 1.49 1.46 1jd0A1 ILE 160 HG13 -0.08 -0.03 -0.19 -0.04 1.21 0.87 1jd0A1 ILE 160 HG23 0.10 -0.01 -0.23 -0.04 0.93 0.74 1jd0A1 ILE 160 HD13 -0.06 -0.01 -0.09 -0.04 0.88 0.68 1jd0A1 PHE 161 H -0.27 0.48 0.15 -0.55 8.34 8.15 1jd0A1 PHE 161 HA -0.00 0.07 0.28 -0.75 4.62 4.22 1jd0A1 PHE 161 HB2 -0.01 -0.05 0.03 -0.04 3.15 3.08 1jd0A1 PHE 161 HB3 -0.02 -0.01 0.01 -0.04 3.06 2.99 1jd0A1 PHE 161 HD2 -0.02 -0.06 -0.13 -0.04 7.28 7.02 1jd0A1 PHE 161 HE2 -0.02 -0.03 -0.12 -0.04 7.38 7.18 1jd0A1 PHE 161 HZ 0.07 0.01 -0.12 -0.04 7.32 7.23 1jd0A1 SER 162 H 0.05 0.60 -0.33 -0.55 8.46 8.24 1jd0A1 SER 162 HA 0.02 -0.00 0.40 -0.75 4.49 4.16 1jd0A1 SER 162 HB2 -0.12 -0.06 0.08 -0.04 3.95 3.81 1jd0A1 SER 162 HB3 -0.03 -0.00 0.08 -0.04 3.93 3.94 1jd0A1 HIS 163 H 0.14 0.45 -0.59 -0.55 8.41 7.88 1jd0A1 HIS 163 HA 0.05 0.15 0.74 -0.75 4.63 4.81 1jd0A1 HIS 163 HB2 0.06 0.18 -0.05 -0.04 3.26 3.41 1jd0A1 HIS 163 HB3 0.05 -0.07 -0.01 -0.04 3.20 3.13 1jd0A1 HIS 163 HD2 -0.07 -0.07 -0.01 -0.04 6.97 6.78 1jd0A1 HIS 163 HE1 0.01 0.00 0.07 -0.04 7.75 7.78 1jd0A1 LEU 164 H 0.13 0.44 -0.23 -0.55 8.37 8.17 1jd0A1 LEU 164 HA 0.09 0.07 0.24 -0.75 4.35 3.99 1jd0A1 LEU 164 HB2 0.01 0.06 0.06 -0.04 1.64 1.73 1jd0A1 LEU 164 HB3 -0.04 0.02 -0.11 -0.04 1.64 1.46 1jd0A1 LEU 164 HG 0.15 -0.03 0.04 -0.04 1.64 1.76 1jd0A1 LEU 164 HD13 -0.27 0.01 -0.14 -0.04 0.93 0.49 1jd0A1 LEU 164 HD23 -0.01 0.00 -0.10 -0.04 0.89 0.74 1jd0A1 GLN 165 H 0.11 0.17 -0.30 -0.55 8.47 7.90 1jd0A1 GLN 165 HA 0.00 0.15 0.42 -0.75 4.36 4.18 1jd0A1 GLN 165 HB2 0.10 0.04 -0.02 -0.04 2.15 2.23 1jd0A1 GLN 165 HB3 -0.03 0.01 0.12 -0.04 2.02 2.08 1jd0A1 GLN 165 HG2 0.03 -0.02 -0.01 -0.04 2.40 2.36 1jd0A1 GLN 165 HG3 0.02 -0.01 0.01 -0.04 2.39 2.36 1jd0A1 GLN 165 HE21 -0.04 0.04 -0.04 -0.04 6.97 6.89 1jd0A1 GLN 165 HE22 -0.03 -0.04 -0.05 -0.04 7.69 7.53 1jd0A1 HIS 166 H 0.24 0.48 -0.70 -0.55 8.41 7.88 1jd0A1 HIS 166 HA 0.07 0.16 0.92 -0.75 4.63 5.03 1jd0A1 HIS 166 HB2 0.12 0.16 0.05 -0.04 3.26 3.55 1jd0A1 HIS 166 HB3 0.10 -0.01 0.14 -0.04 3.20 3.38 1jd0A1 HIS 166 HD2 0.08 -0.01 0.06 -0.04 6.97 7.05 1jd0A1 HIS 166 HE1 0.03 -0.02 -0.05 -0.04 7.75 7.66 1jd0A1 VAL 167 H 0.09 0.48 -0.20 -0.55 8.24 8.06 1jd0A1 VAL 167 HA 0.09 0.11 0.61 -0.75 4.13 4.18 1jd0A1 VAL 167 HB 0.07 -0.05 0.00 -0.04 2.12 2.10 1jd0A1 VAL 167 HG13 0.07 -0.01 -0.46 -0.04 0.97 0.52 1jd0A1 VAL 167 HG23 0.08 0.02 -0.16 -0.04 0.95 0.85 1jd0A1 LYS 168 H 0.01 0.11 -0.18 -0.55 8.42 7.80 1jd0A1 LYS 168 HA -0.09 0.17 0.44 -0.75 4.32 4.09 1jd0A1 LYS 168 HB2 -0.26 -0.10 0.07 -0.04 1.87 1.54 1jd0A1 LYS 168 HB3 -0.52 0.03 0.10 -0.04 1.79 1.35 1jd0A1 LYS 168 HG2 -0.06 0.15 0.12 -0.04 1.46 1.63 1jd0A1 LYS 168 HG3 -0.03 -0.03 -0.04 -0.04 1.46 1.31 1jd0A1 LYS 168 HD2 -0.02 -0.06 0.11 -0.04 1.69 1.69 1jd0A1 LYS 168 HD3 0.02 -0.05 0.06 -0.04 1.68 1.67 1jd0A1 LYS 168 HE2 0.04 -0.08 0.02 -0.04 2.99 2.93 1jd0A1 LYS 168 HE3 -0.12 -0.01 0.02 -0.04 2.99 2.84 1jd0A1 TYR 169 H 0.11 0.02 -0.18 -0.55 8.29 7.69 1jd0A1 TYR 169 HA 0.10 0.33 1.09 -0.75 4.56 5.32 1jd0A1 TYR 169 HB2 0.04 -0.11 0.03 -0.04 3.06 2.99 1jd0A1 TYR 169 HB3 0.03 0.08 0.07 -0.04 2.98 3.12 1jd0A1 TYR 169 HD2 -0.03 0.08 -0.10 -0.04 7.15 7.06 1jd0A1 TYR 169 HE2 -0.40 -0.01 -0.04 -0.04 6.85 6.36 1jd0A1 LYS 170 H 0.11 0.38 -0.14 -0.55 8.42 8.22 1jd0A1 LYS 170 HA 0.00 0.02 0.30 -0.75 4.32 3.89 1jd0A1 LYS 170 HB2 -0.14 0.14 -0.27 -0.04 1.87 1.55 1jd0A1 LYS 170 HB3 -0.38 -0.16 -0.26 -0.04 1.79 0.95 1jd0A1 LYS 170 HG2 -0.14 -0.03 -0.31 -0.04 1.46 0.94 1jd0A1 LYS 170 HG3 -0.14 -0.06 -0.24 -0.04 1.46 0.99 1jd0A1 LYS 170 HD2 -0.28 0.26 0.07 -0.04 1.69 1.70 1jd0A1 LYS 170 HD3 -0.54 -0.13 -0.02 -0.04 1.68 0.95 1jd0A1 LYS 170 HE2 -0.10 -0.07 -0.06 -0.04 2.99 2.72 1jd0A1 LYS 170 HE3 -0.20 0.12 -0.08 -0.04 2.99 2.78 1jd0A1 GLY 171 H 0.03 0.73 0.36 -0.55 8.43 9.00 1jd0A1 GLY 171 HA2 0.06 -0.02 0.42 -0.51 4.01 3.96 1jd0A1 GLY 171 HA3 0.13 0.04 0.64 -0.51 4.01 4.31 1jd0A1 GLN 172 H 0.10 0.47 -0.26 -0.55 8.47 8.24 1jd0A1 GLN 172 HA 0.07 0.01 0.54 -0.75 4.36 4.22 1jd0A1 GLN 172 HB2 0.10 0.01 0.09 -0.04 2.15 2.31 1jd0A1 GLN 172 HB3 0.10 0.12 0.15 -0.04 2.02 2.34 1jd0A1 GLN 172 HG2 0.11 -0.04 -0.01 -0.04 2.40 2.43 1jd0A1 GLN 172 HG3 0.17 0.17 -0.11 -0.04 2.39 2.58 1jd0A1 GLN 172 HE21 0.28 0.07 -0.04 -0.04 6.97 7.24 1jd0A1 GLN 172 HE22 0.15 -0.08 -0.13 -0.04 7.69 7.59 1jd0A1 GLU 173 H 0.04 0.17 0.33 -0.55 8.60 8.59 1jd0A1 GLU 173 HA -0.03 0.33 1.11 -0.75 4.29 4.95 1jd0A1 GLU 173 HB2 -0.07 -0.08 0.07 -0.04 2.09 1.97 1jd0A1 GLU 173 HB3 -0.20 -0.02 0.12 -0.04 1.99 1.85 1jd0A1 GLU 173 HG2 -0.04 -0.01 -0.07 -0.04 2.34 2.18 1jd0A1 GLU 173 HG3 -0.00 0.13 -0.46 -0.04 2.34 1.97 1jd0A1 ALA 174 H -0.16 0.61 0.45 -0.55 8.40 8.75 1jd0A1 ALA 174 HA 0.01 0.09 0.71 -0.75 4.34 4.39 1jd0A1 ALA 174 HB3 0.05 0.03 -0.05 -0.04 1.41 1.40 1jd0A1 PHE 175 H 0.19 0.18 0.18 -0.55 8.34 8.34 1jd0A1 PHE 175 HA -0.04 0.25 1.02 -0.75 4.62 5.10 1jd0A1 PHE 175 HB2 -0.02 -0.00 0.09 -0.04 3.15 3.18 1jd0A1 PHE 175 HB3 -0.03 -0.02 -0.09 -0.04 3.06 2.88 1jd0A1 PHE 175 HD2 -0.02 -0.01 -0.13 -0.04 7.28 7.08 1jd0A1 PHE 175 HE2 -0.01 0.01 -0.08 -0.04 7.38 7.26 1jd0A1 PHE 175 HZ -0.00 0.00 -0.06 -0.04 7.32 7.22 1jd0A1 VAL 176 H 0.06 0.71 0.33 -0.55 8.24 8.79 1jd0A1 VAL 176 HA -0.19 0.22 0.97 -0.75 4.13 4.37 1jd0A1 VAL 176 HB 0.09 -0.04 0.12 -0.04 2.12 2.25 1jd0A1 VAL 176 HG13 0.17 0.06 -0.10 -0.04 0.97 1.06 1jd0A1 VAL 176 HG23 -0.36 -0.01 -0.13 -0.04 0.95 0.41 1jd0A1 PRO 177 HA 0.18 0.17 0.59 -0.51 4.44 4.87 1jd0A1 PRO 177 HB2 0.14 -0.01 0.06 -0.04 2.28 2.44 1jd0A1 PRO 177 HB3 0.11 0.16 0.16 -0.04 2.02 2.41 1jd0A1 PRO 177 HG2 0.11 -0.01 0.08 -0.04 2.03 2.17 1jd0A1 PRO 177 HG3 0.10 0.00 0.03 -0.04 2.03 2.12 1jd0A1 PRO 177 HD2 0.17 0.10 0.22 -0.04 3.68 4.13 1jd0A1 PRO 177 HD3 0.11 0.23 0.22 -0.04 3.65 4.17 1jd0A1 GLY 178 H 0.31 0.52 0.29 -0.55 8.43 9.00 1jd0A1 GLY 178 HA2 0.03 -0.03 0.29 -0.51 4.01 3.78 1jd0A1 GLY 178 HA3 0.24 0.06 0.01 -0.51 4.01 3.80 1jd0A1 PHE 179 H -0.36 0.20 0.20 -0.55 8.34 7.83 1jd0A1 PHE 179 HA -0.02 0.12 0.53 -0.75 4.62 4.50 1jd0A1 PHE 179 HB2 -0.04 -0.12 0.10 -0.04 3.15 3.05 1jd0A1 PHE 179 HB3 -0.02 0.19 -0.15 -0.04 3.06 3.03 1jd0A1 PHE 179 HD2 -0.08 0.13 -0.21 -0.04 7.28 7.09 1jd0A1 PHE 179 HE2 -0.17 0.01 -0.20 -0.04 7.38 6.97 1jd0A1 PHE 179 HZ -0.23 -0.02 -0.15 -0.04 7.32 6.87 1jd0A1 ASN 180 H 0.18 0.16 0.10 -0.55 8.53 8.43 1jd0A1 ASN 180 HA -0.10 0.12 0.75 -0.75 4.76 4.78 1jd0A1 ASN 180 HB2 0.03 0.07 0.10 -0.04 2.88 3.04 1jd0A1 ASN 180 HB3 0.06 0.02 0.19 -0.04 2.79 3.03 1jd0A1 ASN 180 HD21 0.01 0.04 -0.06 -0.04 7.03 6.97 1jd0A1 ASN 180 HD22 0.02 0.06 -0.02 -0.04 7.74 7.76 1jd0A1 ILE 181 H -0.31 0.70 0.41 -0.55 8.25 8.50 1jd0A1 ILE 181 HA -0.35 0.09 0.33 -0.75 4.18 3.49 1jd0A1 ILE 181 HB -0.33 -0.03 0.12 -0.04 1.89 1.61 1jd0A1 ILE 181 HG12 -0.60 0.17 0.25 -0.04 1.49 1.27 1jd0A1 ILE 181 HG13 -0.56 0.01 0.06 -0.04 1.21 0.68 1jd0A1 ILE 181 HG23 -0.26 0.00 -0.07 -0.04 0.93 0.56 1jd0A1 ILE 181 HD13 -0.98 -0.01 -0.07 -0.04 0.88 -0.22 1jd0A1 GLU 182 H 0.04 0.07 -0.37 -0.55 8.60 7.79 1jd0A1 GLU 182 HA -0.10 0.11 0.36 -0.75 4.29 3.90 1jd0A1 GLU 182 HB2 -0.02 -0.05 0.01 -0.04 2.09 1.99 1jd0A1 GLU 182 HB3 -0.02 -0.00 -0.07 -0.04 1.99 1.86 1jd0A1 GLU 182 HG2 -0.09 0.04 -0.06 -0.04 2.34 2.19 1jd0A1 GLU 182 HG3 -0.27 0.03 0.08 -0.04 2.34 2.13 1jd0A1 GLU 183 H -0.00 0.44 -0.51 -0.55 8.60 7.98 1jd0A1 GLU 183 HA -0.02 0.07 0.38 -0.75 4.29 3.97 1jd0A1 GLU 183 HB2 0.10 0.28 0.08 -0.04 2.09 2.51 1jd0A1 GLU 183 HB3 0.01 -0.12 0.04 -0.04 1.99 1.88 1jd0A1 GLU 183 HG2 0.01 -0.01 0.04 -0.04 2.34 2.34 1jd0A1 GLU 183 HG3 0.03 -0.09 0.03 -0.04 2.34 2.27 1jd0A1 LEU 184 H -0.07 0.53 -0.46 -0.55 8.37 7.82 1jd0A1 LEU 184 HA -0.11 0.02 0.56 -0.75 4.35 4.07 1jd0A1 LEU 184 HB2 -0.14 0.12 -0.01 -0.04 1.64 1.57 1jd0A1 LEU 184 HB3 -0.40 -0.06 0.03 -0.04 1.64 1.16 1jd0A1 LEU 184 HG -0.06 -0.00 -0.06 -0.04 1.64 1.47 1jd0A1 LEU 184 HD13 -0.19 -0.00 -0.07 -0.04 0.93 0.63 1jd0A1 LEU 184 HD23 -0.85 0.00 -0.28 -0.04 0.89 -0.28 1jd0A1 LEU 185 H -0.11 0.32 -0.33 -0.55 8.37 7.71 1jd0A1 LEU 185 HA -0.14 0.09 0.58 -0.75 4.35 4.13 1jd0A1 LEU 185 HB2 -0.30 0.09 0.09 -0.04 1.64 1.48 1jd0A1 LEU 185 HB3 -0.57 0.02 0.05 -0.04 1.64 1.10 1jd0A1 LEU 185 HG -0.26 -0.05 0.02 -0.04 1.64 1.32 1jd0A1 LEU 185 HD13 -1.13 -0.02 -0.02 -0.04 0.93 -0.29 1jd0A1 LEU 185 HD23 -0.16 0.00 -0.15 -0.04 0.89 0.55 1jd0A1 PRO 186 HA -0.05 0.06 0.40 -0.51 4.44 4.34 1jd0A1 PRO 186 HB2 -0.04 0.00 -0.08 -0.04 2.28 2.13 1jd0A1 PRO 186 HB3 -0.02 0.00 -0.18 -0.04 2.02 1.78 1jd0A1 PRO 186 HG2 -0.24 -0.02 -0.13 -0.04 2.03 1.61 1jd0A1 PRO 186 HG3 0.03 0.13 0.09 -0.04 2.03 2.24 1jd0A1 PRO 186 HD2 -0.62 0.01 0.17 -0.04 3.68 3.20 1jd0A1 PRO 186 HD3 -0.06 0.13 0.19 -0.04 3.65 3.87 1jd0A1 GLU 187 H -0.04 0.14 0.08 -0.55 8.60 8.23 1jd0A1 GLU 187 HA -0.05 0.05 0.51 -0.75 4.29 4.05 1jd0A1 GLU 187 HB2 -0.02 0.03 0.08 -0.04 2.09 2.14 1jd0A1 GLU 187 HB3 -0.02 -0.03 0.06 -0.04 1.99 1.96 1jd0A1 GLU 187 HG2 -0.02 0.01 0.04 -0.04 2.34 2.33 1jd0A1 GLU 187 HG3 -0.02 0.02 0.07 -0.04 2.34 2.37 1jd0A1 ARG 187 H -0.02 0.10 0.16 -0.55 8.46 8.15 1jd0A1 ARG 187 HA 0.01 -0.02 0.41 -0.75 4.34 3.98 1jd0A1 ARG 187 HB2 -0.03 0.17 -0.11 -0.04 1.90 1.89 1jd0A1 ARG 187 HB3 -0.00 -0.03 0.19 -0.04 1.80 1.91 1jd0A1 ARG 187 HG2 -0.00 0.01 0.07 -0.04 1.67 1.70 1jd0A1 ARG 187 HG3 -0.02 -0.05 -0.06 -0.04 1.67 1.50 1jd0A1 ARG 187 HD2 -0.02 0.01 0.00 -0.04 3.22 3.17 1jd0A1 ARG 187 HD3 -0.02 0.00 -0.00 -0.04 3.22 3.16 1jd0A1 THR 188 H -0.02 0.13 -0.03 -0.55 8.28 7.82 1jd0A1 THR 188 HA -0.00 0.17 0.31 -0.75 4.39 4.12 1jd0A1 THR 188 HB 0.15 0.01 0.03 -0.04 4.32 4.47 1jd0A1 THR 188 HG23 -0.64 0.05 -0.03 -0.04 1.22 0.56 1jd0A1 ALA 189 H 0.12 -0.06 -0.52 -0.55 8.40 7.40 1jd0A1 ALA 189 HA 0.27 0.04 0.40 -0.75 4.34 4.30 1jd0A1 ALA 189 HB3 0.08 0.00 0.04 -0.04 1.41 1.49 1jd0A1 GLU 190 H 0.16 0.49 -0.36 -0.55 8.60 8.34 1jd0A1 GLU 190 HA 0.06 0.10 0.71 -0.75 4.29 4.40 1jd0A1 GLU 190 HB2 -0.06 0.13 0.22 -0.04 2.09 2.34 1jd0A1 GLU 190 HB3 -0.27 -0.05 -0.01 -0.04 1.99 1.62 1jd0A1 GLU 190 HG2 0.05 0.07 -0.11 -0.04 2.34 2.30 1jd0A1 GLU 190 HG3 0.02 -0.10 -0.11 -0.04 2.34 2.11 1jd0A1 TYR 191 H -0.17 0.16 0.22 -0.55 8.29 7.95 1jd0A1 TYR 191 HA 0.12 0.06 0.78 -0.75 4.56 4.76 1jd0A1 TYR 191 HB2 -0.04 0.05 -0.11 -0.04 3.06 2.91 1jd0A1 TYR 191 HB3 0.13 0.08 -0.31 -0.04 2.98 2.85 1jd0A1 TYR 191 HD2 0.14 0.14 -0.52 -0.04 7.15 6.87 1jd0A1 TYR 191 HE2 0.06 -0.03 -0.16 -0.04 6.85 6.68 1jd0A1 TYR 192 H 0.42 0.78 0.34 -0.55 8.29 9.28 1jd0A1 TYR 192 HA 0.14 0.17 0.87 -0.75 4.56 4.98 1jd0A1 TYR 192 HB2 0.08 -0.08 0.09 -0.04 3.06 3.11 1jd0A1 TYR 192 HB3 0.07 0.01 -0.03 -0.04 2.98 2.98 1jd0A1 TYR 192 HD2 0.06 0.15 -0.13 -0.04 7.15 7.19 1jd0A1 TYR 192 HE2 0.11 0.04 -0.12 -0.04 6.85 6.84 1jd0A1 ARG 193 H 0.29 0.64 0.34 -0.55 8.46 9.18 1jd0A1 ARG 193 HA 0.22 0.39 1.08 -0.75 4.34 5.28 1jd0A1 ARG 193 HB2 0.35 0.00 -0.13 -0.04 1.90 2.08 1jd0A1 ARG 193 HB3 0.28 0.01 0.09 -0.04 1.80 2.14 1jd0A1 ARG 193 HG2 0.14 -0.05 -0.08 -0.04 1.67 1.64 1jd0A1 ARG 193 HG3 0.17 -0.06 -0.27 -0.04 1.67 1.47 1jd0A1 ARG 193 HD2 0.01 -0.10 -0.09 -0.04 3.22 2.99 1jd0A1 ARG 193 HD3 0.04 0.22 0.11 -0.04 3.22 3.55 1jd0A1 TYR 194 H 0.11 0.54 0.31 -0.55 8.29 8.70 1jd0A1 TYR 194 HA 0.19 0.07 0.55 -0.75 4.56 4.61 1jd0A1 TYR 194 HB2 0.19 0.06 0.15 -0.04 3.06 3.42 1jd0A1 TYR 194 HB3 0.08 0.01 -0.18 -0.04 2.98 2.84 1jd0A1 TYR 194 HD2 0.09 0.10 -0.30 -0.04 7.15 7.00 1jd0A1 TYR 194 HE2 -0.15 0.04 -0.22 -0.04 6.85 6.47 1jd0A1 ARG 195 H 0.29 0.16 0.19 -0.55 8.46 8.55 1jd0A1 ARG 195 HA 0.03 0.11 0.84 -0.75 4.34 4.56 1jd0A1 ARG 195 HB2 0.17 -0.03 0.20 -0.04 1.90 2.20 1jd0A1 ARG 195 HB3 0.11 0.11 0.02 -0.04 1.80 2.01 1jd0A1 ARG 195 HG2 0.05 0.02 0.00 -0.04 1.67 1.70 1jd0A1 ARG 195 HG3 0.11 -0.07 0.02 -0.04 1.67 1.69 1jd0A1 ARG 195 HD2 0.09 -0.01 0.04 -0.04 3.22 3.30 1jd0A1 ARG 195 HD3 0.07 0.05 0.01 -0.04 3.22 3.31 1jd0A1 GLY 196 H 0.11 0.81 0.31 -0.55 8.43 9.11 1jd0A1 GLY 196 HA2 0.29 0.27 0.73 -0.51 4.01 4.79 1jd0A1 GLY 196 HA3 0.35 -0.13 0.20 -0.51 4.01 3.92 1jd0A1 SER 197 H 0.42 0.09 0.07 -0.55 8.46 8.49 1jd0A1 SER 197 HA 0.15 0.04 1.06 -0.75 4.49 4.98 1jd0A1 SER 197 HB2 0.10 0.12 -0.40 -0.04 3.95 3.73 1jd0A1 SER 197 HB3 0.14 0.21 -0.24 -0.04 3.93 4.00 1jd0A1 LEU 198 H 0.08 0.39 0.02 -0.55 8.37 8.31 1jd0A1 LEU 198 HA 0.18 0.00 0.46 -0.75 4.35 4.24 1jd0A1 LEU 198 HB2 -0.03 -0.10 0.10 -0.04 1.64 1.57 1jd0A1 LEU 198 HB3 -0.02 -0.01 0.03 -0.04 1.64 1.60 1jd0A1 LEU 198 HG -0.01 0.08 0.03 -0.04 1.64 1.71 1jd0A1 LEU 198 HD13 -0.06 -0.03 -0.04 -0.04 0.93 0.76 1jd0A1 LEU 198 HD23 -0.00 -0.00 -0.07 -0.04 0.89 0.78 1jd0A1 THR 199 H 0.27 0.08 0.05 -0.55 8.28 8.13 1jd0A1 THR 199 HA 0.14 0.35 0.57 -0.75 4.39 4.70 1jd0A1 THR 199 HB 0.12 0.04 0.08 -0.04 4.32 4.52 1jd0A1 THR 199 HG23 0.09 -0.02 -0.26 -0.04 1.22 0.99 1jd0A1 THR 200 H -0.10 0.04 -0.36 -0.55 8.28 7.31 1jd0A1 THR 200 HA -0.97 0.25 0.74 -0.75 4.39 3.65 1jd0A1 THR 200 HB -1.18 0.09 0.01 -0.04 4.32 3.19 1jd0A1 THR 200 HG23 0.18 -0.02 -0.25 -0.04 1.22 1.09 1jd0A1 PRO 201 HA -0.90 -0.02 0.29 -0.51 4.44 3.30 1jd0A1 PRO 201 HB2 -2.18 0.03 -0.04 -0.04 2.28 0.05 1jd0A1 PRO 201 HB3 -2.75 0.06 0.00 -0.04 2.02 -0.71 1jd0A1 PRO 201 HG2 -2.95 0.07 0.01 -0.04 2.03 -0.88 1jd0A1 PRO 201 HG3 -2.18 0.05 0.00 -0.04 2.03 -0.14 1jd0A1 PRO 201 HD2 -4.46 0.10 0.11 -0.04 3.68 -0.61 1jd0A1 PRO 201 HD3 -3.88 0.18 0.11 -0.04 3.65 0.02 1jd0A1 PRO 202 HA -0.36 0.07 0.27 -0.51 4.44 3.90 1jd0A1 PRO 202 HB2 -0.02 -0.01 -0.01 -0.04 2.28 2.19 1jd0A1 PRO 202 HB3 0.14 0.04 0.10 -0.04 2.02 2.25 1jd0A1 PRO 202 HG2 -0.00 0.02 0.04 -0.04 2.03 2.05 1jd0A1 PRO 202 HG3 0.07 0.06 -0.02 -0.04 2.03 2.09 1jd0A1 PRO 202 HD2 -0.14 0.01 0.19 -0.04 3.68 3.69 1jd0A1 PRO 202 HD3 -0.18 0.22 0.46 -0.04 3.65 4.10 1jd0A1 CYS 203 H -0.28 0.57 0.08 -0.55 8.50 8.32 1jd0A1 CYS 203 HA -0.06 0.19 0.19 -0.75 4.58 4.14 1jd0A1 CYS 203 HB2 -0.00 0.02 -0.40 -0.04 2.97 2.55 1jd0A1 CYS 203 HB3 0.04 0.10 -0.04 -0.04 2.97 3.02 1jd0A1 ASN 204 H -0.05 -0.00 -0.25 -0.55 8.53 7.69 1jd0A1 ASN 204 HA 0.01 0.13 0.33 -0.75 4.76 4.48 1jd0A1 ASN 204 HB2 -0.02 -0.01 0.11 -0.04 2.88 2.93 1jd0A1 ASN 204 HB3 -0.01 0.05 0.05 -0.04 2.79 2.84 1jd0A1 ASN 204 HD21 -0.01 -0.03 -0.03 -0.04 7.03 6.91 1jd0A1 ASN 204 HD22 -0.01 0.04 0.01 -0.04 7.74 7.75 1jd0A1 PRO 205 HA 0.09 0.22 0.54 -0.51 4.44 4.77 1jd0A1 PRO 205 HB2 0.07 -0.08 0.12 -0.04 2.28 2.35 1jd0A1 PRO 205 HB3 0.07 0.33 0.03 -0.04 2.02 2.42 1jd0A1 PRO 205 HG2 0.04 -0.05 0.01 -0.04 2.03 1.99 1jd0A1 PRO 205 HG3 0.04 -0.04 0.06 -0.04 2.03 2.05 1jd0A1 PRO 205 HD2 0.02 -0.00 0.15 -0.04 3.68 3.81 1jd0A1 PRO 205 HD3 0.04 0.26 0.19 -0.04 3.65 4.09 1jd0A1 THR 206 H 0.03 0.40 -0.28 -0.55 8.28 7.88 1jd0A1 THR 206 HA 0.03 0.12 0.84 -0.75 4.39 4.63 1jd0A1 THR 206 HB -0.00 -0.10 0.16 -0.04 4.32 4.34 1jd0A1 THR 206 HG23 -0.00 -0.07 -0.40 -0.04 1.22 0.70 1jd0A1 VAL 207 H 0.01 0.54 -0.05 -0.55 8.24 8.19 1jd0A1 VAL 207 HA -0.19 0.28 0.91 -0.75 4.13 4.38 1jd0A1 VAL 207 HB -0.13 0.02 -0.40 -0.04 2.12 1.56 1jd0A1 VAL 207 HG13 -1.29 -0.03 -0.50 -0.04 0.97 -0.89 1jd0A1 VAL 207 HG23 -0.13 -0.00 -0.36 -0.04 0.95 0.42 1jd0A1 LEU 208 H -0.28 0.64 0.25 -0.55 8.37 8.43 1jd0A1 LEU 208 HA -0.13 0.09 0.78 -0.75 4.35 4.35 1jd0A1 LEU 208 HB2 -0.14 0.00 0.09 -0.04 1.64 1.55 1jd0A1 LEU 208 HB3 -0.34 -0.04 0.25 -0.04 1.64 1.46 1jd0A1 LEU 208 HG -0.16 0.07 -0.23 -0.04 1.64 1.28 1jd0A1 LEU 208 HD13 -0.03 0.01 -0.06 -0.04 0.93 0.80 1jd0A1 LEU 208 HD23 -0.17 -0.02 -0.05 -0.04 0.89 0.61 1jd0A1 TRP 209 H -0.12 0.64 0.30 -0.55 7.97 8.24 1jd0A1 TRP 209 HA -0.23 0.16 0.84 -0.75 4.62 4.63 1jd0A1 TRP 209 HB2 -1.01 0.10 0.07 -0.04 3.23 2.35 1jd0A1 TRP 209 HB3 -0.32 -0.04 -0.14 -0.04 3.23 2.69 1jd0A1 TRP 209 HD1 -0.48 0.05 -0.14 -0.04 7.22 6.61 1jd0A1 TRP 209 HE1 -0.04 0.29 -0.07 -0.04 10.20 10.34 1jd0A1 TRP 209 HE3 -0.14 0.03 -0.17 -0.04 7.59 7.27 1jd0A1 TRP 209 HZ2 -0.05 0.06 -0.05 -0.04 7.44 7.37 1jd0A1 TRP 209 HZ3 -0.41 -0.01 -0.22 -0.04 7.13 6.45 1jd0A1 TRP 209 HH2 -0.75 -0.03 -0.12 -0.04 7.19 6.25 1jd0A1 THR 210 H 0.01 0.52 0.28 -0.55 8.28 8.54 1jd0A1 THR 210 HA -0.05 0.36 0.97 -0.75 4.39 4.92 1jd0A1 THR 210 HB -0.32 -0.04 0.20 -0.04 4.32 4.12 1jd0A1 THR 210 HG23 -0.75 -0.01 -0.14 -0.04 1.22 0.28 1jd0A1 VAL 211 H 0.11 0.59 0.22 -0.55 8.24 8.61 1jd0A1 VAL 211 HA -0.03 0.15 1.05 -0.75 4.13 4.55 1jd0A1 VAL 211 HB 0.09 -0.07 0.11 -0.04 2.12 2.22 1jd0A1 VAL 211 HG13 -0.06 0.05 -0.12 -0.04 0.97 0.80 1jd0A1 VAL 211 HG23 -0.39 -0.01 -0.14 -0.04 0.95 0.37 1jd0A1 PHE 212 H -0.01 0.52 0.31 -0.55 8.34 8.61 1jd0A1 PHE 212 HA 0.22 0.09 0.66 -0.75 4.62 4.83 1jd0A1 PHE 212 HB2 0.07 -0.00 0.24 -0.04 3.15 3.41 1jd0A1 PHE 212 HB3 0.07 0.02 0.12 -0.04 3.06 3.23 1jd0A1 PHE 212 HD2 0.13 0.12 0.02 -0.04 7.28 7.52 1jd0A1 PHE 212 HE2 0.11 0.02 -0.05 -0.04 7.38 7.43 1jd0A1 PHE 212 HZ 0.16 -0.05 -0.06 -0.04 7.32 7.33 1jd0A1 ARG 213 H 0.19 0.63 0.32 -0.55 8.46 9.05 1jd0A1 ARG 213 HA 0.17 0.03 0.36 -0.75 4.34 4.15 1jd0A1 ARG 213 HB2 -0.56 -0.08 -0.15 -0.04 1.90 1.07 1jd0A1 ARG 213 HB3 -0.27 0.05 0.07 -0.04 1.80 1.61 1jd0A1 ARG 213 HG2 -0.29 0.01 -0.29 -0.04 1.67 1.06 1jd0A1 ARG 213 HG3 -0.64 -0.03 -0.06 -0.04 1.67 0.90 1jd0A1 ARG 213 HD2 -2.18 -0.05 -0.09 -0.04 3.22 0.86 1jd0A1 ARG 213 HD3 -0.58 0.01 -0.08 -0.04 3.22 2.53 1jd0A1 ASN 214 H 0.04 0.14 -0.03 -0.55 8.53 8.13 1jd0A1 ASN 214 HA -0.01 0.17 0.76 -0.75 4.76 4.92 1jd0A1 ASN 214 HB2 -0.02 0.07 0.08 -0.04 2.88 2.97 1jd0A1 ASN 214 HB3 -0.01 0.02 0.07 -0.04 2.79 2.83 1jd0A1 ASN 214 HD21 -0.08 -0.10 -0.02 -0.04 7.03 6.79 1jd0A1 ASN 214 HD22 -0.04 0.49 0.02 -0.04 7.74 8.18 1jd0A1 PRO 215 HA -0.06 0.23 0.74 -0.51 4.44 4.84 1jd0A1 PRO 215 HB2 0.08 0.04 -0.06 -0.04 2.28 2.30 1jd0A1 PRO 215 HB3 -0.23 -0.03 -0.05 -0.04 2.02 1.67 1jd0A1 PRO 215 HG2 0.09 -0.03 -0.05 -0.04 2.03 2.00 1jd0A1 PRO 215 HG3 0.29 0.01 0.00 -0.04 2.03 2.29 1jd0A1 PRO 215 HD2 0.04 0.02 0.22 -0.04 3.68 3.92 1jd0A1 PRO 215 HD3 0.04 0.24 0.20 -0.04 3.65 4.08 1jd0A1 VAL 216 H -0.02 0.54 0.38 -0.55 8.24 8.59 1jd0A1 VAL 216 HA -0.01 0.13 0.83 -0.75 4.13 4.32 1jd0A1 VAL 216 HB -0.05 -0.03 0.05 -0.04 2.12 2.05 1jd0A1 VAL 216 HG13 0.06 0.06 -0.22 -0.04 0.97 0.82 1jd0A1 VAL 216 HG23 -0.18 0.02 -0.13 -0.04 0.95 0.62 1jd0A1 GLN 217 H -0.05 0.18 0.15 -0.55 8.47 8.20 1jd0A1 GLN 217 HA -0.03 0.41 1.03 -0.75 4.36 5.01 1jd0A1 GLN 217 HB2 -0.01 -0.03 0.04 -0.04 2.15 2.11 1jd0A1 GLN 217 HB3 -0.01 -0.10 -0.09 -0.04 2.02 1.79 1jd0A1 GLN 217 HG2 0.02 0.12 -0.27 -0.04 2.40 2.23 1jd0A1 GLN 217 HG3 0.01 0.02 -0.34 -0.04 2.39 2.04 1jd0A1 GLN 217 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.91 1jd0A1 GLN 217 HE22 0.02 0.07 -0.08 -0.04 7.69 7.66 1jd0A1 ILE 218 H -0.04 0.57 0.30 -0.55 8.25 8.53 1jd0A1 ILE 218 HA -0.09 0.09 0.72 -0.75 4.18 4.15 1jd0A1 ILE 218 HB 0.03 -0.13 0.05 -0.04 1.89 1.80 1jd0A1 ILE 218 HG12 -0.06 0.07 -0.16 -0.04 1.49 1.30 1jd0A1 ILE 218 HG13 -0.03 0.02 -0.31 -0.04 1.21 0.85 1jd0A1 ILE 218 HG23 -0.26 0.01 -0.22 -0.04 0.93 0.41 1jd0A1 ILE 218 HD13 -0.02 -0.00 -0.26 -0.04 0.88 0.56 1jd0A1 SER 219 H 0.05 -0.04 0.09 -0.55 8.46 8.01 1jd0A1 SER 219 HA 0.05 0.48 0.44 -0.75 4.49 4.71 1jd0A1 SER 219 HB2 0.11 0.02 0.17 -0.04 3.95 4.21 1jd0A1 SER 219 HB3 0.25 0.01 0.05 -0.04 3.93 4.20 1jd0A1 GLN 220 H 0.02 0.25 0.20 -0.55 8.47 8.40 1jd0A1 GLN 220 HA -0.03 0.13 0.44 -0.75 4.36 4.15 1jd0A1 GLN 220 HB2 -0.01 0.08 0.16 -0.04 2.15 2.33 1jd0A1 GLN 220 HB3 -0.00 -0.05 0.16 -0.04 2.02 2.08 1jd0A1 GLN 220 HG2 -0.03 -0.01 -0.21 -0.04 2.40 2.12 1jd0A1 GLN 220 HG3 -0.03 0.04 0.05 -0.04 2.39 2.41 1jd0A1 GLN 220 HE21 -0.02 0.03 0.01 -0.04 6.97 6.95 1jd0A1 GLN 220 HE22 -0.02 0.03 0.01 -0.04 7.69 7.67 1jd0A1 GLU 221 H 0.02 0.06 -0.15 -0.55 8.60 7.99 1jd0A1 GLU 221 HA -0.03 0.14 0.37 -0.75 4.29 4.02 1jd0A1 GLU 221 HB2 -0.00 0.04 0.07 -0.04 2.09 2.15 1jd0A1 GLU 221 HB3 0.05 -0.08 0.03 -0.04 1.99 1.95 1jd0A1 GLU 221 HG2 -0.01 0.03 -0.05 -0.04 2.34 2.28 1jd0A1 GLU 221 HG3 0.01 0.02 -0.23 -0.04 2.34 2.09 1jd0A1 GLN 222 H 0.06 -0.01 -0.31 -0.55 8.47 7.66 1jd0A1 GLN 222 HA -0.05 0.10 0.38 -0.75 4.36 4.04 1jd0A1 GLN 222 HB2 0.05 0.05 0.06 -0.04 2.15 2.26 1jd0A1 GLN 222 HB3 0.11 0.07 -0.06 -0.04 2.02 2.10 1jd0A1 GLN 222 HG2 0.27 0.10 -0.02 -0.04 2.40 2.72 1jd0A1 GLN 222 HG3 0.30 -0.09 0.04 -0.04 2.39 2.60 1jd0A1 GLN 222 HE21 -0.40 0.37 0.10 -0.04 6.97 6.99 1jd0A1 GLN 222 HE22 0.09 0.03 -0.05 -0.04 7.69 7.71 1jd0A1 LEU 223 H -0.09 0.55 -0.24 -0.55 8.37 8.05 1jd0A1 LEU 223 HA -0.26 0.04 0.32 -0.75 4.35 3.69 1jd0A1 LEU 223 HB2 -0.08 -0.01 -0.06 -0.04 1.64 1.44 1jd0A1 LEU 223 HB3 -0.09 0.09 0.08 -0.04 1.64 1.68 1jd0A1 LEU 223 HG -0.11 0.02 -0.26 -0.04 1.64 1.24 1jd0A1 LEU 223 HD13 -0.08 -0.00 -0.12 -0.04 0.93 0.68 1jd0A1 LEU 223 HD23 -0.08 0.00 -0.03 -0.04 0.89 0.74 1jd0A1 LEU 224 H -0.11 0.55 -0.15 -0.55 8.37 8.11 1jd0A1 LEU 224 HA -0.13 0.04 0.34 -0.75 4.35 3.85 1jd0A1 LEU 224 HB2 -0.07 0.03 0.08 -0.04 1.64 1.64 1jd0A1 LEU 224 HB3 -0.08 0.04 0.08 -0.04 1.64 1.64 1jd0A1 LEU 224 HG -0.08 0.01 -0.18 -0.04 1.64 1.35 1jd0A1 LEU 224 HD13 -0.07 -0.00 0.00 -0.04 0.93 0.83 1jd0A1 LEU 224 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.74 1jd0A1 ALA 225 H -0.18 0.48 -0.27 -0.55 8.40 7.88 1jd0A1 ALA 225 HA -0.16 0.03 0.39 -0.75 4.34 3.85 1jd0A1 ALA 225 HB3 -0.18 0.02 0.08 -0.04 1.41 1.29 1jd0A1 LEU 226 H -0.51 0.46 -0.20 -0.55 8.37 7.58 1jd0A1 LEU 226 HA -0.69 0.01 0.37 -0.75 4.35 3.29 1jd0A1 LEU 226 HB2 -1.01 -0.04 0.06 -0.04 1.64 0.61 1jd0A1 LEU 226 HB3 -0.65 0.12 0.07 -0.04 1.64 1.15 1jd0A1 LEU 226 HG -1.92 0.05 -0.23 -0.04 1.64 -0.50 1jd0A1 LEU 226 HD13 -0.81 -0.01 -0.03 -0.04 0.93 0.04 1jd0A1 LEU 226 HD23 -0.17 -0.02 -0.14 -0.04 0.89 0.52 1jd0A1 GLU 227 H -0.39 0.38 -0.33 -0.55 8.60 7.72 1jd0A1 GLU 227 HA -0.35 0.15 0.47 -0.75 4.29 3.80 1jd0A1 GLU 227 HB2 -0.13 0.05 -0.00 -0.04 2.09 1.97 1jd0A1 GLU 227 HB3 -0.00 -0.11 0.03 -0.04 1.99 1.86 1jd0A1 GLU 227 HG2 0.06 -0.09 -0.24 -0.04 2.34 2.03 1jd0A1 GLU 227 HG3 -0.23 0.24 -0.04 -0.04 2.34 2.28 1jd0A1 THR 228 H -0.24 0.21 -0.39 -0.55 8.28 7.32 1jd0A1 THR 228 HA -0.14 0.23 1.08 -0.75 4.39 4.82 1jd0A1 THR 228 HB -0.07 -0.06 0.03 -0.04 4.32 4.17 1jd0A1 THR 228 HG23 -0.08 -0.02 -0.15 -0.04 1.22 0.94 1jd0A1 ALA 229 H -0.21 0.53 0.13 -0.55 8.40 8.31 1jd0A1 ALA 229 HA -0.06 0.06 0.48 -0.75 4.34 4.07 1jd0A1 ALA 229 HB3 -0.11 -0.03 -0.01 -0.04 1.41 1.22 1jd0A1 LEU 230 H -0.16 0.14 -0.25 -0.55 8.37 7.56 1jd0A1 LEU 230 HA -0.05 0.35 1.16 -0.75 4.35 5.06 1jd0A1 LEU 230 HB2 0.15 0.04 -0.01 -0.04 1.64 1.78 1jd0A1 LEU 230 HB3 0.09 0.04 -0.04 -0.04 1.64 1.69 1jd0A1 LEU 230 HG -0.14 -0.08 -0.11 -0.04 1.64 1.26 1jd0A1 LEU 230 HD13 0.07 -0.02 -0.10 -0.04 0.93 0.85 1jd0A1 LEU 230 HD23 -0.01 0.06 -0.27 -0.04 0.89 0.63 1jd0A1 TYR 231 H 0.05 0.83 0.43 -0.55 8.29 9.05 1jd0A1 TYR 231 HA 0.01 0.03 1.01 -0.75 4.56 4.86 1jd0A1 TYR 231 HB2 -0.10 0.10 0.15 -0.04 3.06 3.17 1jd0A1 TYR 231 HB3 0.08 -0.17 0.11 -0.04 2.98 2.96 1jd0A1 TYR 231 HD2 -0.19 0.00 -0.30 -0.04 7.15 6.61 1jd0A1 TYR 231 HE2 -0.04 0.01 -0.15 -0.04 6.85 6.62 1jd0A1 CYS 232 H 0.08 0.57 0.20 -0.55 8.50 8.81 1jd0A1 CYS 232 HA -0.03 0.03 0.69 -0.75 4.58 4.52 1jd0A1 CYS 232 HB2 -0.12 0.17 0.27 -0.04 2.97 3.25 1jd0A1 CYS 232 HB3 -0.02 -0.01 0.03 -0.04 2.97 2.93 1jd0A1 THR 233 H 0.15 0.08 -0.15 -0.55 8.28 7.82 1jd0A1 THR 233 HA -0.10 0.21 0.93 -0.75 4.39 4.68 1jd0A1 THR 233 HB 0.05 0.03 0.07 -0.04 4.32 4.42 1jd0A1 THR 233 HG23 0.04 0.05 -0.01 -0.04 1.22 1.26 1jd0A1 HIS 234 H -0.08 0.11 0.12 -0.55 8.41 8.01 1jd0A1 HIS 234 HA 0.06 0.18 0.43 -0.75 4.63 4.55 1jd0A1 HIS 234 HB2 -0.02 -0.01 -0.00 -0.04 3.26 3.19 1jd0A1 HIS 234 HB3 -0.03 -0.09 0.05 -0.04 3.20 3.09 1jd0A1 HIS 234 HD2 -0.01 -0.01 0.02 -0.04 6.97 6.93 1jd0A1 HIS 234 HE1 -0.00 0.01 -0.10 -0.04 7.75 7.62 1jd0A1 MET 235 H 0.01 0.17 0.14 -0.55 8.47 8.25 1jd0A1 MET 235 HA -1.21 0.15 0.40 -0.75 4.52 3.11 1jd0A1 MET 235 HB2 -0.34 0.01 0.12 -0.04 2.15 1.90 1jd0A1 MET 235 HB3 -0.20 -0.03 0.09 -0.04 2.03 1.84 1jd0A1 MET 235 HG2 -0.38 0.01 -0.15 -0.04 2.63 2.07 1jd0A1 MET 235 HG3 -0.99 0.03 0.05 -0.04 2.56 1.61 1jd0A1 MET 235 HE3 0.14 0.00 0.01 -0.04 2.10 2.21 1jd0A1 ASP 236 H -0.09 0.04 -0.21 -0.55 8.40 7.59 1jd0A1 ASP 236 HA -0.12 0.17 0.48 -0.75 4.63 4.41 1jd0A1 ASP 236 HB2 -0.06 0.02 0.15 -0.04 2.71 2.78 1jd0A1 ASP 236 HB3 -0.08 -0.01 0.04 -0.04 2.70 2.61 1jd0A1 ASP 237 H -0.10 0.40 -0.90 -0.55 8.40 7.25 1jd0A1 ASP 237 HA -0.01 0.15 0.74 -0.75 4.63 4.77 1jd0A1 ASP 237 HB2 0.04 -0.11 -0.08 -0.04 2.71 2.52 1jd0A1 ASP 237 HB3 0.00 0.09 -0.07 -0.04 2.70 2.69 1jd0A1 PRO 238 HA -0.02 0.07 0.36 -0.51 4.44 4.34 1jd0A1 PRO 238 HB2 0.00 0.00 0.01 -0.04 2.28 2.25 1jd0A1 PRO 238 HB3 -0.01 0.00 0.08 -0.04 2.02 2.06 1jd0A1 PRO 238 HG2 -0.01 0.00 0.07 -0.04 2.03 2.06 1jd0A1 PRO 238 HG3 -0.02 0.04 0.03 -0.04 2.03 2.05 1jd0A1 PRO 238 HD2 0.00 0.05 0.19 -0.04 3.68 3.87 1jd0A1 PRO 238 HD3 -0.02 0.39 0.31 -0.04 3.65 4.29 1jd0A1 SER 239 H 0.01 0.04 -0.49 -0.55 8.46 7.47 1jd0A1 SER 239 HA 0.03 0.23 0.89 -0.75 4.49 4.89 1jd0A1 SER 239 HB2 0.03 -0.05 0.11 -0.04 3.95 4.00 1jd0A1 SER 239 HB3 0.04 0.04 0.04 -0.04 3.93 4.00 1jd0A1 PRO 240 HA 0.10 -0.01 0.42 -0.51 4.44 4.44 1jd0A1 PRO 240 HB2 0.08 -0.01 -0.08 -0.04 2.28 2.23 1jd0A1 PRO 240 HB3 -0.05 0.10 0.04 -0.04 2.02 2.07 1jd0A1 PRO 240 HG2 0.10 -0.03 0.04 -0.04 2.03 2.10 1jd0A1 PRO 240 HG3 -0.00 0.03 0.02 -0.04 2.03 2.04 1jd0A1 PRO 240 HD2 0.03 0.10 0.15 -0.04 3.68 3.92 1jd0A1 PRO 240 HD3 -0.01 0.29 -0.14 -0.04 3.65 3.75 1jd0A1 ARG 240 H 0.23 0.10 0.17 -0.55 8.46 8.41 1jd0A1 ARG 240 HA 0.13 0.16 0.90 -0.75 4.34 4.77 1jd0A1 ARG 240 HB2 0.09 -0.10 0.12 -0.04 1.90 1.97 1jd0A1 ARG 240 HB3 0.08 0.08 0.01 -0.04 1.80 1.93 1jd0A1 ARG 240 HG2 0.09 0.03 -0.06 -0.04 1.67 1.69 1jd0A1 ARG 240 HG3 0.08 0.14 -0.26 -0.04 1.67 1.59 1jd0A1 ARG 240 HD2 0.05 -0.02 -0.03 -0.04 3.22 3.18 1jd0A1 ARG 240 HD3 0.08 0.00 -0.02 -0.04 3.22 3.24 1jd0A1 GLU 240 H 0.05 0.14 0.11 -0.55 8.60 8.34 1jd0A1 GLU 240 HA -0.42 0.14 0.55 -0.75 4.29 3.81 1jd0A1 GLU 240 HB2 -0.07 -0.07 0.07 -0.04 2.09 1.98 1jd0A1 GLU 240 HB3 -0.20 0.17 0.00 -0.04 1.99 1.91 1jd0A1 GLU 240 HG2 -0.28 0.07 -0.02 -0.04 2.34 2.07 1jd0A1 GLU 240 HG3 0.02 -0.06 0.05 -0.04 2.34 2.31 1jd0A1 MET 241 H -0.14 0.77 0.25 -0.55 8.47 8.80 1jd0A1 MET 241 HA 0.01 0.09 0.62 -0.75 4.52 4.49 1jd0A1 MET 241 HB2 0.07 -0.10 -0.38 -0.04 2.15 1.69 1jd0A1 MET 241 HB3 0.22 0.02 -0.10 -0.04 2.03 2.13 1jd0A1 MET 241 HG2 0.00 0.01 -0.29 -0.04 2.63 2.32 1jd0A1 MET 241 HG3 -0.00 0.07 -0.23 -0.04 2.56 2.35 1jd0A1 MET 241 HE3 0.04 0.02 -0.40 -0.04 2.10 1.72 1jd0A1 ILE 242 H -0.02 0.35 0.13 -0.55 8.25 8.16 1jd0A1 ILE 242 HA 0.17 0.21 0.80 -0.75 4.18 4.60 1jd0A1 ILE 242 HB 0.05 -0.01 0.07 -0.04 1.89 1.96 1jd0A1 ILE 242 HG12 -0.03 0.10 -0.12 -0.04 1.49 1.40 1jd0A1 ILE 242 HG13 -0.05 0.01 -0.21 -0.04 1.21 0.92 1jd0A1 ILE 242 HG23 0.08 -0.02 -0.14 -0.04 0.93 0.81 1jd0A1 ILE 242 HD13 -0.05 -0.03 -0.05 -0.04 0.88 0.71 1jd0A1 ASN 243 H -0.01 0.54 0.20 -0.55 8.53 8.71 1jd0A1 ASN 243 HA 0.16 0.09 0.55 -0.75 4.76 4.80 1jd0A1 ASN 243 HB2 -0.13 0.11 0.02 -0.04 2.88 2.84 1jd0A1 ASN 243 HB3 -0.20 0.01 0.23 -0.04 2.79 2.78 1jd0A1 ASN 243 HD21 -0.05 -0.07 -0.10 -0.04 7.03 6.77 1jd0A1 ASN 243 HD22 -0.11 0.05 -0.12 -0.04 7.74 7.51 1jd0A1 ASN 244 H -0.59 0.14 -0.14 -0.55 8.53 7.39 1jd0A1 ASN 244 HA -1.48 0.16 0.76 -0.75 4.76 3.44 1jd0A1 ASN 244 HB2 -0.57 0.09 0.22 -0.04 2.88 2.59 1jd0A1 ASN 244 HB3 -0.53 -0.01 -0.04 -0.04 2.79 2.17 1jd0A1 ASN 244 HD21 -1.87 -0.11 0.11 -0.04 7.03 5.12 1jd0A1 ASN 244 HD22 -0.57 0.48 0.31 -0.04 7.74 7.92 1jd0A1 PHE 245 H -0.75 0.46 -0.26 -0.55 8.34 7.24 1jd0A1 PHE 245 HA -0.01 0.08 0.76 -0.75 4.62 4.68 1jd0A1 PHE 245 HB2 -0.01 0.01 -0.19 -0.04 3.15 2.92 1jd0A1 PHE 245 HB3 -0.04 0.06 -0.26 -0.04 3.06 2.78 1jd0A1 PHE 245 HD2 -0.05 0.12 -0.32 -0.04 7.28 6.99 1jd0A1 PHE 245 HE2 -0.06 -0.11 -0.05 -0.04 7.38 7.12 1jd0A1 PHE 245 HZ -0.14 -0.07 -0.01 -0.04 7.32 7.05 1jd0A1 ARG 246 H 0.22 0.08 0.12 -0.55 8.46 8.33 1jd0A1 ARG 246 HA 0.05 0.06 0.79 -0.75 4.34 4.49 1jd0A1 ARG 246 HB2 0.33 0.09 0.15 -0.04 1.90 2.43 1jd0A1 ARG 246 HB3 0.10 -0.03 0.14 -0.04 1.80 1.97 1jd0A1 ARG 246 HG2 -0.07 0.12 0.04 -0.04 1.67 1.72 1jd0A1 ARG 246 HG3 -0.29 -0.13 0.11 -0.04 1.67 1.33 1jd0A1 ARG 246 HD2 0.27 0.08 0.09 -0.04 3.22 3.62 1jd0A1 ARG 246 HD3 0.05 0.19 0.12 -0.04 3.22 3.53 1jd0A1 GLN 247 H -0.07 0.04 0.15 -0.55 8.47 8.03 1jd0A1 GLN 247 HA 0.16 0.04 0.42 -0.75 4.36 4.23 1jd0A1 GLN 247 HB2 -0.06 -0.01 0.04 -0.04 2.15 2.09 1jd0A1 GLN 247 HB3 0.01 0.03 0.04 -0.04 2.02 2.06 1jd0A1 GLN 247 HG2 -0.07 -0.00 0.09 -0.04 2.40 2.38 1jd0A1 GLN 247 HG3 -0.04 -0.04 0.04 -0.04 2.39 2.31 1jd0A1 GLN 247 HE21 0.36 -0.01 -0.04 -0.04 6.97 7.24 1jd0A1 GLN 247 HE22 0.04 0.05 -0.13 -0.04 7.69 7.62 1jd0A1 VAL 248 H 0.03 0.00 0.05 -0.55 8.24 7.77 1jd0A1 VAL 248 HA -0.09 0.17 0.15 -0.75 4.13 3.61 1jd0A1 VAL 248 HB -0.09 -0.08 -0.09 -0.04 2.12 1.83 1jd0A1 VAL 248 HG13 -0.14 -0.01 -0.24 -0.04 0.97 0.54 1jd0A1 VAL 248 HG23 -0.03 -0.03 -0.10 -0.04 0.95 0.75 1jd0A1 GLN 249 H -0.06 0.60 0.25 -0.55 8.47 8.71 1jd0A1 GLN 249 HA -0.01 0.08 0.67 -0.75 4.36 4.35 1jd0A1 GLN 249 HB2 0.02 0.11 -0.13 -0.04 2.15 2.11 1jd0A1 GLN 249 HB3 0.03 -0.07 0.00 -0.04 2.02 1.94 1jd0A1 GLN 249 HG2 -0.03 0.12 -0.34 -0.04 2.40 2.11 1jd0A1 GLN 249 HG3 0.02 -0.09 -0.49 -0.04 2.39 1.79 1jd0A1 GLN 249 HE21 -0.07 -0.14 -0.14 -0.04 6.97 6.58 1jd0A1 GLN 249 HE22 -0.04 0.46 -0.29 -0.04 7.69 7.78 1jd0A1 LYS 250 H 0.02 0.12 0.10 -0.55 8.42 8.11 1jd0A1 LYS 250 HA 0.05 -0.00 0.39 -0.75 4.32 4.01 1jd0A1 LYS 250 HB2 0.03 0.04 0.10 -0.04 1.87 2.00 1jd0A1 LYS 250 HB3 0.02 -0.05 -0.04 -0.04 1.79 1.68 1jd0A1 LYS 250 HG2 0.01 0.03 0.04 -0.04 1.46 1.50 1jd0A1 LYS 250 HG3 0.01 0.02 0.02 -0.04 1.46 1.46 1jd0A1 LYS 250 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 1jd0A1 LYS 250 HD3 0.02 0.01 -0.01 -0.04 1.68 1.65 1jd0A1 LYS 250 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 1jd0A1 LYS 250 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.91 1jd0A1 PHE 251 H 0.13 0.13 0.04 -0.55 8.34 8.09 1jd0A1 PHE 251 HA -0.03 0.17 0.73 -0.75 4.62 4.74 1jd0A1 PHE 251 HB2 -0.09 0.12 -0.13 -0.04 3.15 3.02 1jd0A1 PHE 251 HB3 -0.07 -0.07 0.19 -0.04 3.06 3.08 1jd0A1 PHE 251 HD2 -0.10 0.04 -0.02 -0.04 7.28 7.16 1jd0A1 PHE 251 HE2 -0.07 0.06 -0.20 -0.04 7.38 7.13 1jd0A1 PHE 251 HZ -0.05 0.10 -0.40 -0.04 7.32 6.93 1jd0A1 ASP 252 H -0.17 0.25 0.05 -0.55 8.40 7.99 1jd0A1 ASP 252 HA -0.13 0.20 1.05 -0.75 4.63 5.00 1jd0A1 ASP 252 HB2 -0.06 0.04 0.01 -0.04 2.71 2.66 1jd0A1 ASP 252 HB3 -0.06 -0.00 0.04 -0.04 2.70 2.64 1jd0A1 GLU 253 H -0.11 0.16 0.17 -0.55 8.60 8.28 1jd0A1 GLU 253 HA -0.08 0.01 0.34 -0.75 4.29 3.81 1jd0A1 GLU 253 HB2 -0.10 0.23 0.15 -0.04 2.09 2.33 1jd0A1 GLU 253 HB3 -0.06 -0.02 0.21 -0.04 1.99 2.07 1jd0A1 GLU 253 HG2 -0.06 -0.13 -0.33 -0.04 2.34 1.78 1jd0A1 GLU 253 HG3 -0.05 0.03 -0.08 -0.04 2.34 2.20 1jd0A1 ARG 254 H -0.38 0.05 -0.50 -0.55 8.46 7.07 1jd0A1 ARG 254 HA -0.15 0.19 0.92 -0.75 4.34 4.55 1jd0A1 ARG 254 HB2 -1.48 -0.03 -0.18 -0.04 1.90 0.17 1jd0A1 ARG 254 HB3 -0.29 0.01 0.07 -0.04 1.80 1.54 1jd0A1 ARG 254 HG2 -0.14 0.02 -0.10 -0.04 1.67 1.40 1jd0A1 ARG 254 HG3 -0.30 0.19 -0.36 -0.04 1.67 1.16 1jd0A1 ARG 254 HD2 -0.10 -0.04 0.01 -0.04 3.22 3.05 1jd0A1 ARG 254 HD3 -0.42 -0.04 -0.03 -0.04 3.22 2.69 1jd0A1 LEU 255 H 0.02 0.20 0.18 -0.55 8.37 8.24 1jd0A1 LEU 255 HA 0.05 0.30 0.96 -0.75 4.35 4.91 1jd0A1 LEU 255 HB2 -0.24 -0.08 -0.01 -0.04 1.64 1.28 1jd0A1 LEU 255 HB3 -0.56 0.07 -0.14 -0.04 1.64 0.97 1jd0A1 LEU 255 HG -0.07 -0.06 -0.34 -0.04 1.64 1.13 1jd0A1 LEU 255 HD13 -0.07 -0.02 -0.11 -0.04 0.93 0.68 1jd0A1 LEU 255 HD23 -0.09 0.04 -0.10 -0.04 0.89 0.70 1jd0A1 VAL 256 H -0.08 0.81 0.41 -0.55 8.24 8.83 1jd0A1 VAL 256 HA 0.11 0.18 0.92 -0.75 4.13 4.58 1jd0A1 VAL 256 HB -0.12 -0.01 0.14 -0.04 2.12 2.09 1jd0A1 VAL 256 HG13 0.11 0.00 -0.18 -0.04 0.97 0.86 1jd0A1 VAL 256 HG23 -0.56 -0.00 -0.11 -0.04 0.95 0.23 1jd0A1 TYR 257 H 0.26 0.51 0.35 -0.55 8.29 8.86 1jd0A1 TYR 257 HA -0.00 0.32 1.10 -0.75 4.56 5.22 1jd0A1 TYR 257 HB2 0.05 -0.00 0.16 -0.04 3.06 3.22 1jd0A1 TYR 257 HB3 -0.03 -0.00 0.09 -0.04 2.98 2.99 1jd0A1 TYR 257 HD2 0.02 0.07 -0.08 -0.04 7.15 7.12 1jd0A1 TYR 257 HE2 0.02 -0.00 -0.06 -0.04 6.85 6.77 1jd0A1 THR 258 H -0.03 0.55 0.39 -0.55 8.28 8.64 1jd0A1 THR 258 HA -0.19 0.37 1.23 -0.75 4.39 5.05 1jd0A1 THR 258 HB -1.55 -0.08 0.13 -0.04 4.32 2.78 1jd0A1 THR 258 HG23 -0.36 -0.00 -0.17 -0.04 1.22 0.65 1jd0A1 SER 259 H -0.30 0.45 0.35 -0.55 8.46 8.42 1jd0A1 SER 259 HA -0.10 0.21 0.80 -0.75 4.49 4.65 1jd0A1 SER 259 HB2 -0.24 0.18 0.28 -0.04 3.95 4.14 1jd0A1 SER 259 HB3 -0.83 -0.02 0.12 -0.04 3.93 3.15 1jd0A1 PHE 260 H -0.45 0.11 -0.23 -0.55 8.34 7.22 1jd0A1 PHE 260 HA -0.09 0.16 0.77 -0.75 4.62 4.71 1jd0A1 PHE 260 HB2 -0.11 0.04 0.01 -0.04 3.15 3.05 1jd0A1 PHE 260 HB3 -0.10 0.01 -0.09 -0.04 3.06 2.85 1jd0A1 PHE 260 HD2 -0.16 0.06 -0.14 -0.04 7.28 7.00 1jd0A1 PHE 260 HE2 -0.40 0.00 -0.20 -0.04 7.38 6.74 1jd0A1 PHE 260 HZ -0.78 0.02 -0.12 -0.04 7.32 6.40 1jd0A1 SER 261 H -0.23 0.11 0.00 -0.55 8.46 7.80 1jd0A1 SER 261 HA -0.42 0.18 0.47 -0.75 4.49 3.96 1jd0A1 SER 261 HB2 -0.29 0.03 0.05 -0.04 3.95 3.70 1jd0A1 SER 261 HB3 -0.87 0.03 -0.01 -0.04 3.93 3.03