============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. TRP 17 1.040 89.629 13.817 -6.515 -99.200 -91.000 TRP6 17 1.020 88.218 14.652 -4.809 -99.200 -91.000 PHE 21 1.000 90.139 9.544 -1.901 -99.200 -91.000 HIS 23 0.900 101.734 10.607 -2.692 -99.200 -91.000 PHE 25 1.000 103.495 13.810 3.345 -99.200 -91.000 TYR 30 0.840 94.417 11.266 7.076 -99.200 -91.000 PHE 39 1.000 102.426 16.746 10.003 -99.200 -91.000 PHE 41 1.000 109.912 19.708 1.712 -99.200 -91.000 TYR 42 0.840 101.206 18.662 4.301 -99.200 -91.000 PHE 47 1.000 103.451 32.174 5.278 -99.200 -91.000 TYR 49 0.840 97.088 24.337 -0.217 -99.200 -91.000 TYR 66 0.840 75.816 41.973 1.288 -99.200 -91.000 TYR 87 0.840 101.578 27.031 8.990 -99.200 -91.000 TYR 113 0.840 96.800 23.321 -5.679 -99.200 -91.000 PHE 116 1.000 94.087 25.494 -11.005 -99.200 -91.000 TYR 122 0.840 92.779 38.770 -14.367 -99.200 -91.000 PHE 137 1.000 88.274 25.660 0.951 -99.200 -91.000 TRP 138 1.040 84.374 16.762 -2.138 -99.200 -91.000 TRP6 138 1.020 83.306 16.628 -4.251 -99.200 -91.000 TYR 140 0.840 94.283 18.932 2.336 -99.200 -91.000 TYR 146 0.840 90.434 5.637 0.766 -99.200 -91.000 HIS 147 0.900 93.756 6.885 3.989 -99.200 -91.000 TYR 159 0.840 102.244 12.270 11.839 -99.200 -91.000 TRP 162 1.040 97.402 18.015 9.440 -99.200 -91.000 TRP6 162 1.020 96.710 16.417 7.836 -99.200 -91.000 TYR 166 0.840 92.112 18.624 7.142 -99.200 -91.000 TYR 171 0.840 87.527 21.023 5.847 -99.200 -91.000 HIS 187 0.900 72.916 20.952 -17.914 -99.200 -91.000 TYR 190 0.840 80.919 18.971 -16.069 -99.200 -91.000 PHE 197 1.000 86.726 18.692 -8.684 -99.200 -91.000 PHE 203 1.000 98.586 22.827 -10.464 -99.200 -91.000 PHE 207 1.000 101.275 21.485 -1.594 -99.200 -91.000 TRP 208 1.040 98.286 14.970 -0.877 -99.200 -91.000 TRP6 208 1.020 98.533 15.587 1.394 -99.200 -91.000 TRP 212 1.040 107.075 9.528 -1.015 -99.200 -91.000 TRP6 212 1.020 106.742 8.565 1.125 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uddA1 MET 1 HA -0.03 -0.04 0.14 -0.75 4.52 3.83 1uddA1 MET 1 HB2 -0.03 0.03 0.13 -0.04 2.15 2.24 1uddA1 MET 1 HB3 -0.02 -0.02 0.06 -0.04 2.03 2.00 1uddA1 MET 1 HG2 -0.02 -0.02 -0.01 -0.04 2.63 2.54 1uddA1 MET 1 HG3 -0.02 -0.04 -0.12 -0.04 2.56 2.34 1uddA1 MET 1 HE3 -0.02 -0.00 -0.00 -0.04 2.10 2.04 1uddA1 ARG 2 H -0.04 0.14 0.05 -0.55 8.46 8.06 1uddA1 ARG 2 HA -0.05 -0.13 0.45 -0.75 4.34 3.86 1uddA1 ARG 2 HB2 -0.10 0.15 -0.10 -0.04 1.90 1.82 1uddA1 ARG 2 HB3 -0.11 0.08 -0.01 -0.04 1.80 1.72 1uddA1 ARG 2 HG2 -0.06 -0.03 0.04 -0.04 1.67 1.58 1uddA1 ARG 2 HG3 -0.10 -0.01 -0.15 -0.04 1.67 1.37 1uddA1 ARG 2 HD2 -0.17 0.02 0.01 -0.04 3.22 3.04 1uddA1 ARG 2 HD3 -0.23 -0.05 -0.00 -0.04 3.22 2.89 1uddA1 VAL 3 H -0.06 0.02 0.12 -0.55 8.24 7.78 1uddA1 VAL 3 HA -0.04 0.18 0.64 -0.75 4.13 4.16 1uddA1 VAL 3 HB -0.03 -0.10 0.15 -0.04 2.12 2.09 1uddA1 VAL 3 HG13 -0.03 0.02 -0.05 -0.04 0.97 0.87 1uddA1 VAL 3 HG23 -0.06 0.03 -0.08 -0.04 0.95 0.79 1uddA1 MET 4 H -0.03 0.07 0.14 -0.55 8.47 8.10 1uddA1 MET 4 HA -0.04 0.28 0.56 -0.75 4.52 4.57 1uddA1 MET 4 HB2 -0.03 -0.13 0.09 -0.04 2.15 2.04 1uddA1 MET 4 HB3 -0.03 -0.05 0.16 -0.04 2.03 2.07 1uddA1 MET 4 HG2 -0.03 0.14 0.04 -0.04 2.63 2.73 1uddA1 MET 4 HG3 -0.03 0.01 0.06 -0.04 2.56 2.56 1uddA1 MET 4 HE3 -0.03 0.02 -0.00 -0.04 2.10 2.04 1uddA1 ILE 5 H -0.01 0.30 0.18 -0.55 8.25 8.18 1uddA1 ILE 5 HA -0.04 0.10 0.42 -0.75 4.18 3.90 1uddA1 ILE 5 HB 0.03 -0.02 0.06 -0.04 1.89 1.93 1uddA1 ILE 5 HG12 0.09 -0.02 0.05 -0.04 1.49 1.57 1uddA1 ILE 5 HG13 0.04 0.01 0.13 -0.04 1.21 1.34 1uddA1 ILE 5 HG23 0.18 0.00 -0.16 -0.04 0.93 0.91 1uddA1 ILE 5 HD13 0.08 0.09 -0.03 -0.04 0.88 0.98 1uddA1 THR 6 H -0.02 0.17 -0.08 -0.55 8.28 7.80 1uddA1 THR 6 HA 0.00 0.09 0.36 -0.75 4.39 4.09 1uddA1 THR 6 HB -0.20 0.04 0.02 -0.04 4.32 4.14 1uddA1 THR 6 HG23 -0.08 0.01 0.03 -0.04 1.22 1.14 1uddA1 ASP 7 H -0.01 0.08 -0.56 -0.55 8.40 7.37 1uddA1 ASP 7 HA 0.08 0.09 0.43 -0.75 4.63 4.47 1uddA1 ASP 7 HB2 -0.03 0.25 0.10 -0.04 2.71 2.99 1uddA1 ASP 7 HB3 -0.01 0.03 -0.00 -0.04 2.70 2.68 1uddA1 LYS 8 H -0.06 0.52 -0.13 -0.55 8.42 8.19 1uddA1 LYS 8 HA -0.07 0.01 0.39 -0.75 4.32 3.89 1uddA1 LYS 8 HB2 -0.22 0.19 0.15 -0.04 1.87 1.95 1uddA1 LYS 8 HB3 -0.27 -0.06 -0.01 -0.04 1.79 1.41 1uddA1 LYS 8 HG2 -0.23 -0.04 0.00 -0.04 1.46 1.15 1uddA1 LYS 8 HG3 -0.15 0.01 -0.02 -0.04 1.46 1.25 1uddA1 LYS 8 HD2 -0.22 0.06 -0.12 -0.04 1.69 1.37 1uddA1 LYS 8 HD3 -0.44 -0.01 -0.05 -0.04 1.68 1.15 1uddA1 LYS 8 HE2 -1.62 -0.04 -0.02 -0.04 2.99 1.27 1uddA1 LYS 8 HE3 -0.41 -0.02 -0.01 -0.04 2.99 2.51 1uddA1 LEU 9 H -0.04 0.41 -0.22 -0.55 8.37 7.98 1uddA1 LEU 9 HA -0.15 0.02 0.34 -0.75 4.35 3.81 1uddA1 LEU 9 HB2 -0.49 0.06 0.05 -0.04 1.64 1.21 1uddA1 LEU 9 HB3 -1.77 -0.00 -0.06 -0.04 1.64 -0.23 1uddA1 LEU 9 HG 0.02 0.26 -0.08 -0.04 1.64 1.80 1uddA1 LEU 9 HD13 -0.08 -0.01 -0.09 -0.04 0.93 0.70 1uddA1 LEU 9 HD23 -0.02 -0.01 -0.18 -0.04 0.89 0.64 1uddA1 ARG 10 H -0.16 0.47 -0.26 -0.55 8.46 7.96 1uddA1 ARG 10 HA -0.83 0.02 0.37 -0.75 4.34 3.15 1uddA1 ARG 10 HB2 -0.23 0.02 0.09 -0.04 1.90 1.74 1uddA1 ARG 10 HB3 -0.08 0.10 0.16 -0.04 1.80 1.94 1uddA1 ARG 10 HG2 -0.10 -0.01 -0.04 -0.04 1.67 1.48 1uddA1 ARG 10 HG3 -0.29 -0.02 -0.19 -0.04 1.67 1.14 1uddA1 ARG 10 HD2 -1.34 -0.03 -0.03 -0.04 3.22 1.78 1uddA1 ARG 10 HD3 -1.58 -0.01 -0.04 -0.04 3.22 1.55 1uddA1 ARG 11 H -0.11 0.68 -0.06 -0.55 8.46 8.41 1uddA1 ARG 11 HA -0.08 -0.01 0.36 -0.75 4.34 3.86 1uddA1 ARG 11 HB2 -0.05 0.04 0.09 -0.04 1.90 1.94 1uddA1 ARG 11 HB3 -0.05 0.07 0.21 -0.04 1.80 1.98 1uddA1 ARG 11 HG2 -0.03 -0.03 -0.04 -0.04 1.67 1.52 1uddA1 ARG 11 HG3 -0.03 -0.02 -0.00 -0.04 1.67 1.57 1uddA1 ARG 11 HD2 -0.02 0.05 -0.09 -0.04 3.22 3.12 1uddA1 ARG 11 HD3 -0.02 -0.02 -0.07 -0.04 3.22 3.07 1uddA1 ASP 12 H -0.05 0.82 -0.09 -0.55 8.40 8.53 1uddA1 ASP 12 HA -0.01 0.02 0.38 -0.75 4.63 4.27 1uddA1 ASP 12 HB2 0.04 0.08 0.05 -0.04 2.71 2.84 1uddA1 ASP 12 HB3 0.05 -0.07 0.12 -0.04 2.70 2.75 1uddA1 SER 13 H -0.16 0.47 -0.60 -0.55 8.46 7.62 1uddA1 SER 13 HA 0.01 0.15 0.99 -0.75 4.49 4.88 1uddA1 SER 13 HB2 0.10 -0.14 0.17 -0.04 3.95 4.03 1uddA1 SER 13 HB3 0.15 0.02 -0.07 -0.04 3.93 3.99 1uddA1 GLU 14 H -0.09 0.46 -0.03 -0.55 8.60 8.40 1uddA1 GLU 14 HA -0.08 0.05 0.36 -0.75 4.29 3.87 1uddA1 GLU 14 HB2 -0.02 -0.01 0.14 -0.04 2.09 2.17 1uddA1 GLU 14 HB3 0.01 -0.04 -0.00 -0.04 1.99 1.91 1uddA1 GLU 14 HG2 -0.05 -0.07 0.03 -0.04 2.34 2.20 1uddA1 GLU 14 HG3 -0.10 0.31 0.24 -0.04 2.34 2.75 1uddA1 GLN 15 H 0.01 0.16 -0.18 -0.55 8.47 7.90 1uddA1 GLN 15 HA 0.02 0.11 0.46 -0.75 4.36 4.20 1uddA1 GLN 15 HB2 0.01 0.02 0.08 -0.04 2.15 2.22 1uddA1 GLN 15 HB3 0.01 0.02 0.02 -0.04 2.02 2.03 1uddA1 GLN 15 HG2 0.01 0.02 0.00 -0.04 2.40 2.39 1uddA1 GLN 15 HG3 0.00 0.01 -0.05 -0.04 2.39 2.31 1uddA1 GLN 15 HE21 0.02 0.02 -0.01 -0.04 6.97 6.96 1uddA1 GLN 15 HE22 0.01 -0.00 -0.02 -0.04 7.69 7.64 1uddA1 ILE 16 H 0.06 0.21 -0.17 -0.55 8.25 7.80 1uddA1 ILE 16 HA 0.01 0.10 0.56 -0.75 4.18 4.10 1uddA1 ILE 16 HB 0.01 0.00 0.05 -0.04 1.89 1.91 1uddA1 ILE 16 HG12 0.18 0.01 -0.04 -0.04 1.49 1.61 1uddA1 ILE 16 HG13 0.32 0.11 -0.33 -0.04 1.21 1.28 1uddA1 ILE 16 HG23 0.04 0.01 0.03 -0.04 0.93 0.96 1uddA1 ILE 16 HD13 -0.04 -0.03 -0.28 -0.04 0.88 0.50 1uddA1 TRP 17 H 0.26 0.50 -0.11 -0.55 7.97 8.08 1uddA1 TRP 17 HA -0.44 0.04 0.45 -0.75 4.62 3.91 1uddA1 TRP 17 HB2 -0.22 0.10 0.09 -0.04 3.23 3.16 1uddA1 TRP 17 HB3 -0.68 -0.01 -0.01 -0.04 3.23 2.48 1uddA1 TRP 17 HD1 -0.13 -0.05 -0.03 -0.04 7.22 6.97 1uddA1 TRP 17 HE1 -0.15 -0.01 -0.01 -0.04 10.20 9.99 1uddA1 TRP 17 HE3 -0.11 0.02 -0.05 -0.04 7.59 7.41 1uddA1 TRP 17 HZ2 -0.09 -0.03 -0.05 -0.04 7.44 7.22 1uddA1 TRP 17 HZ3 -0.64 0.01 -0.13 -0.04 7.13 6.33 1uddA1 TRP 17 HH2 -0.64 -0.06 -0.18 -0.04 7.19 6.26 1uddA1 LYS 18 H 0.01 0.48 -0.25 -0.55 8.42 8.11 1uddA1 LYS 18 HA 0.06 0.03 0.41 -0.75 4.32 4.07 1uddA1 LYS 18 HB2 0.08 0.06 0.13 -0.04 1.87 2.09 1uddA1 LYS 18 HB3 0.02 0.15 0.16 -0.04 1.79 2.08 1uddA1 LYS 18 HG2 0.02 -0.01 -0.20 -0.04 1.46 1.23 1uddA1 LYS 18 HG3 0.09 -0.02 0.02 -0.04 1.46 1.51 1uddA1 LYS 18 HD2 0.06 -0.01 -0.01 -0.04 1.69 1.69 1uddA1 LYS 18 HD3 0.03 -0.00 -0.01 -0.04 1.68 1.66 1uddA1 LYS 18 HE2 0.03 0.00 -0.05 -0.04 2.99 2.93 1uddA1 LYS 18 HE3 0.06 0.00 -0.03 -0.04 2.99 2.98 1uddA1 LYS 19 H -0.06 0.36 -0.22 -0.55 8.42 7.95 1uddA1 LYS 19 HA -0.05 0.03 0.35 -0.75 4.32 3.89 1uddA1 LYS 19 HB2 -0.04 0.13 0.10 -0.04 1.87 2.02 1uddA1 LYS 19 HB3 -0.02 -0.05 0.04 -0.04 1.79 1.72 1uddA1 LYS 19 HG2 -0.02 -0.04 0.03 -0.04 1.46 1.39 1uddA1 LYS 19 HG3 -0.02 0.31 0.16 -0.04 1.46 1.87 1uddA1 LYS 19 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.63 1uddA1 LYS 19 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.60 1uddA1 LYS 19 HE2 -0.01 -0.02 -0.13 -0.04 2.99 2.80 1uddA1 LYS 19 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.87 1uddA1 ILE 20 H -0.25 0.34 -0.39 -0.55 8.25 7.40 1uddA1 ILE 20 HA -0.15 -0.01 0.50 -0.75 4.18 3.77 1uddA1 ILE 20 HB -0.72 0.16 0.20 -0.04 1.89 1.49 1uddA1 ILE 20 HG12 -0.10 -0.09 -0.02 -0.04 1.49 1.23 1uddA1 ILE 20 HG13 -0.23 0.26 0.07 -0.04 1.21 1.27 1uddA1 ILE 20 HG23 -0.35 -0.02 -0.18 -0.04 0.93 0.35 1uddA1 ILE 20 HD13 -0.57 0.01 -0.03 -0.04 0.88 0.24 1uddA1 PHE 21 H -0.55 0.64 0.01 -0.55 8.34 7.89 1uddA1 PHE 21 HA -0.38 0.01 0.38 -0.75 4.62 3.87 1uddA1 PHE 21 HB2 -0.60 0.07 0.13 -0.04 3.15 2.71 1uddA1 PHE 21 HB3 -1.71 -0.02 0.03 -0.04 3.06 1.31 1uddA1 PHE 21 HD2 -0.33 -0.03 -0.07 -0.04 7.28 6.81 1uddA1 PHE 21 HE2 -0.03 -0.05 -0.18 -0.04 7.38 7.07 1uddA1 PHE 21 HZ 0.29 -0.06 -0.09 -0.04 7.32 7.41 1uddA1 GLU 22 H -0.08 0.39 -0.40 -0.55 8.60 7.96 1uddA1 GLU 22 HA 0.01 0.14 0.67 -0.75 4.29 4.36 1uddA1 GLU 22 HB2 -0.05 0.01 0.00 -0.04 2.09 2.01 1uddA1 GLU 22 HB3 -0.03 -0.07 0.10 -0.04 1.99 1.95 1uddA1 GLU 22 HG2 0.06 -0.01 -0.13 -0.04 2.34 2.22 1uddA1 GLU 22 HG3 -0.00 0.26 0.02 -0.04 2.34 2.58 1uddA1 HIS 23 H -0.08 0.35 -0.39 -0.55 8.41 7.75 1uddA1 HIS 23 HA -0.21 0.09 0.49 -0.75 4.63 4.24 1uddA1 HIS 23 HB2 -0.19 0.23 0.25 -0.04 3.26 3.52 1uddA1 HIS 23 HB3 -0.32 -0.15 0.13 -0.04 3.20 2.81 1uddA1 HIS 23 HD2 -0.04 0.05 0.03 -0.04 6.97 6.96 1uddA1 HIS 23 HE1 0.10 0.06 -0.09 -0.04 7.75 7.78 1uddA1 PRO 24 HA -0.43 0.08 0.39 -0.51 4.44 3.97 1uddA1 PRO 24 HB2 -2.22 -0.02 0.11 -0.04 2.28 0.10 1uddA1 PRO 24 HB3 -1.13 0.05 0.08 -0.04 2.02 0.98 1uddA1 PRO 24 HG2 -0.86 0.04 0.11 -0.04 2.03 1.28 1uddA1 PRO 24 HG3 -0.52 0.09 0.13 -0.04 2.03 1.69 1uddA1 PRO 24 HD2 -1.60 0.05 0.22 -0.04 3.68 2.31 1uddA1 PRO 24 HD3 -0.61 0.25 0.29 -0.04 3.65 3.53 1uddA1 PHE 25 H -0.05 0.14 -0.18 -0.55 8.34 7.70 1uddA1 PHE 25 HA 0.17 0.05 0.32 -0.75 4.62 4.40 1uddA1 PHE 25 HB2 0.48 0.03 0.05 -0.04 3.15 3.67 1uddA1 PHE 25 HB3 0.13 -0.03 -0.00 -0.04 3.06 3.12 1uddA1 PHE 25 HD2 0.25 0.02 -0.28 -0.04 7.28 7.22 1uddA1 PHE 25 HE2 0.01 0.09 -0.14 -0.04 7.38 7.30 1uddA1 PHE 25 HZ 0.25 0.01 -0.13 -0.04 7.32 7.41 1uddA1 VAL 26 H -0.12 0.11 -0.28 -0.55 8.24 7.41 1uddA1 VAL 26 HA -0.45 0.01 0.38 -0.75 4.13 3.32 1uddA1 VAL 26 HB -0.37 0.17 0.10 -0.04 2.12 1.98 1uddA1 VAL 26 HG13 -0.37 0.00 -0.15 -0.04 0.97 0.41 1uddA1 VAL 26 HG23 -1.54 -0.02 0.02 -0.04 0.95 -0.63 1uddA1 VAL 27 H -0.25 0.79 -0.08 -0.55 8.24 8.16 1uddA1 VAL 27 HA -0.50 0.05 0.34 -0.75 4.13 3.28 1uddA1 VAL 27 HB -0.19 -0.01 0.01 -0.04 2.12 1.90 1uddA1 VAL 27 HG13 -0.06 -0.03 -0.11 -0.04 0.97 0.73 1uddA1 VAL 27 HG23 -0.05 0.06 -0.12 -0.04 0.95 0.81 1uddA1 GLN 28 H -0.21 0.88 -0.14 -0.55 8.47 8.45 1uddA1 GLN 28 HA -0.10 -0.00 0.46 -0.75 4.36 3.97 1uddA1 GLN 28 HB2 -0.11 0.17 0.07 -0.04 2.15 2.24 1uddA1 GLN 28 HB3 -0.06 -0.14 -0.11 -0.04 2.02 1.67 1uddA1 GLN 28 HG2 -0.02 -0.05 -0.05 -0.04 2.40 2.23 1uddA1 GLN 28 HG3 -0.12 0.06 0.02 -0.04 2.39 2.31 1uddA1 GLN 28 HE21 0.51 -0.01 -0.04 -0.04 6.97 7.39 1uddA1 GLN 28 HE22 -0.07 -0.01 -0.02 -0.04 7.69 7.55 1uddA1 LEU 29 H -0.30 0.58 -0.23 -0.55 8.37 7.87 1uddA1 LEU 29 HA -0.71 -0.06 0.42 -0.75 4.35 3.25 1uddA1 LEU 29 HB2 -0.50 0.27 0.18 -0.04 1.64 1.54 1uddA1 LEU 29 HB3 -0.33 0.07 0.07 -0.04 1.64 1.41 1uddA1 LEU 29 HG -0.90 -0.08 -0.01 -0.04 1.64 0.61 1uddA1 LEU 29 HD13 -0.68 -0.01 -0.07 -0.04 0.93 0.13 1uddA1 LEU 29 HD23 -1.22 -0.01 -0.04 -0.04 0.89 -0.42 1uddA1 TYR 30 H -0.04 0.56 -0.11 -0.55 8.29 8.15 1uddA1 TYR 30 HA -0.01 0.08 0.45 -0.75 4.56 4.32 1uddA1 TYR 30 HB2 -0.38 0.12 0.09 -0.04 3.06 2.84 1uddA1 TYR 30 HB3 -0.03 -0.01 -0.04 -0.04 2.98 2.85 1uddA1 TYR 30 HD2 -0.02 0.13 -0.02 -0.04 7.15 7.20 1uddA1 TYR 30 HE2 0.22 -0.03 -0.07 -0.04 6.85 6.92 1uddA1 SER 31 H -0.05 0.35 -0.17 -0.55 8.46 8.05 1uddA1 SER 31 HA 0.04 0.12 0.52 -0.75 4.49 4.41 1uddA1 SER 31 HB2 0.01 -0.03 0.07 -0.04 3.95 3.96 1uddA1 SER 31 HB3 -0.01 0.07 0.11 -0.04 3.93 4.05 1uddA1 GLY 32 H -0.02 0.36 -0.19 -0.55 8.43 8.03 1uddA1 GLY 32 HA2 0.23 0.02 0.30 -0.51 4.01 4.05 1uddA1 GLY 32 HA3 0.05 0.13 0.87 -0.51 4.01 4.56 1uddA1 THR 33 H -0.00 0.13 0.12 -0.55 8.28 7.98 1uddA1 THR 33 HA 0.02 0.13 0.60 -0.75 4.39 4.39 1uddA1 THR 33 HB -0.01 -0.02 0.11 -0.04 4.32 4.35 1uddA1 THR 33 HG23 0.03 -0.02 -0.09 -0.04 1.22 1.10 1uddA1 LEU 34 H -0.04 0.41 -0.16 -0.55 8.37 8.03 1uddA1 LEU 34 HA 0.00 0.06 0.29 -0.75 4.35 3.95 1uddA1 LEU 34 HB2 -0.35 -0.05 -0.41 -0.04 1.64 0.80 1uddA1 LEU 34 HB3 -0.35 -0.02 -0.13 -0.04 1.64 1.11 1uddA1 LEU 34 HG -0.15 0.06 -0.25 -0.04 1.64 1.26 1uddA1 LEU 34 HD13 -0.29 0.02 -0.02 -0.04 0.93 0.60 1uddA1 LEU 34 HD23 -0.76 0.00 -0.16 -0.04 0.89 -0.07 1uddA1 PRO 35 HA 0.03 0.12 0.58 -0.51 4.44 4.66 1uddA1 PRO 35 HB2 -0.02 -0.13 0.21 -0.04 2.28 2.29 1uddA1 PRO 35 HB3 -0.01 0.05 0.15 -0.04 2.02 2.18 1uddA1 PRO 35 HG2 -0.06 0.05 0.12 -0.04 2.03 2.09 1uddA1 PRO 35 HG3 0.00 0.14 0.12 -0.04 2.03 2.25 1uddA1 PRO 35 HD2 -0.02 0.04 0.22 -0.04 3.68 3.87 1uddA1 PRO 35 HD3 0.06 0.20 0.21 -0.04 3.65 4.07 1uddA1 LEU 36 H 0.06 0.25 0.22 -0.55 8.37 8.35 1uddA1 LEU 36 HA 0.25 0.05 0.29 -0.75 4.35 4.19 1uddA1 LEU 36 HB2 0.01 0.07 0.18 -0.04 1.64 1.85 1uddA1 LEU 36 HB3 0.05 0.01 0.06 -0.04 1.64 1.71 1uddA1 LEU 36 HG 0.12 0.01 -0.00 -0.04 1.64 1.72 1uddA1 LEU 36 HD13 0.12 -0.01 0.05 -0.04 0.93 1.06 1uddA1 LEU 36 HD23 0.00 0.02 0.03 -0.04 0.89 0.90 1uddA1 GLU 37 H 0.07 0.04 -0.59 -0.55 8.60 7.57 1uddA1 GLU 37 HA 0.10 0.11 0.51 -0.75 4.29 4.26 1uddA1 GLU 37 HB2 0.02 -0.01 0.06 -0.04 2.09 2.11 1uddA1 GLU 37 HB3 0.04 0.06 -0.02 -0.04 1.99 2.02 1uddA1 GLU 37 HG2 0.03 -0.04 0.01 -0.04 2.34 2.29 1uddA1 GLU 37 HG3 0.01 0.04 0.02 -0.04 2.34 2.37 1uddA1 LYS 38 H 0.09 0.53 0.04 -0.55 8.42 8.53 1uddA1 LYS 38 HA 0.20 0.11 0.54 -0.75 4.32 4.42 1uddA1 LYS 38 HB2 0.04 0.06 0.10 -0.04 1.87 2.03 1uddA1 LYS 38 HB3 0.35 0.05 0.04 -0.04 1.79 2.18 1uddA1 LYS 38 HG2 -0.09 0.06 0.05 -0.04 1.46 1.45 1uddA1 LYS 38 HG3 -0.07 -0.09 0.11 -0.04 1.46 1.36 1uddA1 LYS 38 HD2 -0.25 -0.05 0.08 -0.04 1.69 1.43 1uddA1 LYS 38 HD3 -0.22 0.01 0.07 -0.04 1.68 1.50 1uddA1 LYS 38 HE2 -0.53 0.14 0.06 -0.04 2.99 2.62 1uddA1 LYS 38 HE3 -0.41 -0.08 0.05 -0.04 2.99 2.51 1uddA1 PHE 39 H 0.31 0.26 -0.32 -0.55 8.34 8.04 1uddA1 PHE 39 HA 0.35 0.05 0.37 -0.75 4.62 4.64 1uddA1 PHE 39 HB2 0.02 0.01 -0.05 -0.04 3.15 3.09 1uddA1 PHE 39 HB3 0.19 0.14 0.04 -0.04 3.06 3.38 1uddA1 PHE 39 HD2 0.04 0.02 -0.07 -0.04 7.28 7.24 1uddA1 PHE 39 HE2 -0.46 0.02 -0.10 -0.04 7.38 6.80 1uddA1 PHE 39 HZ -0.32 0.02 -0.08 -0.04 7.32 6.90 1uddA1 LYS 40 H 0.25 0.42 -0.21 -0.55 8.42 8.33 1uddA1 LYS 40 HA -0.04 0.00 0.38 -0.75 4.32 3.91 1uddA1 LYS 40 HB2 0.12 0.12 0.15 -0.04 1.87 2.23 1uddA1 LYS 40 HB3 0.05 -0.02 0.01 -0.04 1.79 1.79 1uddA1 LYS 40 HG2 0.08 -0.04 0.04 -0.04 1.46 1.50 1uddA1 LYS 40 HG3 0.17 0.18 0.14 -0.04 1.46 1.91 1uddA1 LYS 40 HD2 0.08 -0.06 0.03 -0.04 1.69 1.69 1uddA1 LYS 40 HD3 0.05 0.06 0.03 -0.04 1.68 1.77 1uddA1 LYS 40 HE2 0.07 0.04 0.08 -0.04 2.99 3.14 1uddA1 LYS 40 HE3 0.09 -0.08 -0.03 -0.04 2.99 2.92 1uddA1 PHE 41 H 0.30 0.39 -0.26 -0.55 8.34 8.22 1uddA1 PHE 41 HA 0.03 0.02 0.40 -0.75 4.62 4.31 1uddA1 PHE 41 HB2 0.06 0.04 0.15 -0.04 3.15 3.36 1uddA1 PHE 41 HB3 0.13 0.18 0.17 -0.04 3.06 3.49 1uddA1 PHE 41 HD2 0.02 0.03 -0.05 -0.04 7.28 7.24 1uddA1 PHE 41 HE2 -0.05 -0.00 -0.08 -0.04 7.38 7.21 1uddA1 PHE 41 HZ -0.04 -0.09 -0.22 -0.04 7.32 6.93 1uddA1 TYR 42 H 0.41 0.45 -0.26 -0.55 8.29 8.34 1uddA1 TYR 42 HA -0.04 -0.01 0.44 -0.75 4.56 4.19 1uddA1 TYR 42 HB2 0.11 0.00 0.09 -0.04 3.06 3.23 1uddA1 TYR 42 HB3 0.28 0.13 0.21 -0.04 2.98 3.57 1uddA1 TYR 42 HD2 -0.11 0.01 -0.04 -0.04 7.15 6.97 1uddA1 TYR 42 HE2 0.04 -0.01 -0.10 -0.04 6.85 6.74 1uddA1 VAL 43 H -0.18 0.81 0.04 -0.55 8.24 8.36 1uddA1 VAL 43 HA -0.36 -0.02 0.31 -0.75 4.13 3.30 1uddA1 VAL 43 HB -0.23 0.08 0.09 -0.04 2.12 2.02 1uddA1 VAL 43 HG13 -0.06 -0.02 -0.18 -0.04 0.97 0.67 1uddA1 VAL 43 HG23 -0.75 0.04 -0.04 -0.04 0.95 0.16 1uddA1 LEU 44 H -0.12 0.66 -0.28 -0.55 8.37 8.08 1uddA1 LEU 44 HA 0.00 -0.06 0.35 -0.75 4.35 3.89 1uddA1 LEU 44 HB2 -0.18 0.22 0.18 -0.04 1.64 1.83 1uddA1 LEU 44 HB3 -0.20 -0.01 -0.04 -0.04 1.64 1.35 1uddA1 LEU 44 HG -0.07 -0.02 -0.07 -0.04 1.64 1.44 1uddA1 LEU 44 HD13 -0.06 0.01 -0.05 -0.04 0.93 0.79 1uddA1 LEU 44 HD23 -0.04 -0.01 -0.06 -0.04 0.89 0.74 1uddA1 GLN 45 H -0.27 0.53 -0.18 -0.55 8.47 8.00 1uddA1 GLN 45 HA -0.11 0.01 0.41 -0.75 4.36 3.91 1uddA1 GLN 45 HB2 -0.22 0.19 0.14 -0.04 2.15 2.23 1uddA1 GLN 45 HB3 -0.16 -0.18 0.10 -0.04 2.02 1.74 1uddA1 GLN 45 HG2 -0.83 0.29 0.11 -0.04 2.40 1.93 1uddA1 GLN 45 HG3 -0.46 -0.06 0.00 -0.04 2.39 1.83 1uddA1 GLN 45 HE21 -0.18 0.34 0.08 -0.04 6.97 7.17 1uddA1 GLN 45 HE22 -0.61 0.06 -0.03 -0.04 7.69 7.06 1uddA1 ASP 46 H -0.09 0.55 -0.61 -0.55 8.40 7.70 1uddA1 ASP 46 HA -0.01 -0.02 0.45 -0.75 4.63 4.30 1uddA1 ASP 46 HB2 -0.03 0.37 0.16 -0.04 2.71 3.17 1uddA1 ASP 46 HB3 -0.29 -0.12 0.03 -0.04 2.70 2.28 1uddA1 PHE 47 H 0.14 0.53 -0.19 -0.55 8.34 8.27 1uddA1 PHE 47 HA -0.40 0.03 0.43 -0.75 4.62 3.92 1uddA1 PHE 47 HB2 0.11 0.01 0.08 -0.04 3.15 3.30 1uddA1 PHE 47 HB3 -0.01 0.13 0.07 -0.04 3.06 3.21 1uddA1 PHE 47 HD2 -0.01 0.06 -0.07 -0.04 7.28 7.21 1uddA1 PHE 47 HE2 0.00 0.02 -0.03 -0.04 7.38 7.34 1uddA1 PHE 47 HZ -0.00 -0.00 -0.02 -0.04 7.32 7.25 1uddA1 ASN 48 H 0.09 0.31 -0.12 -0.55 8.53 8.26 1uddA1 ASN 48 HA -0.21 0.04 0.35 -0.75 4.76 4.18 1uddA1 ASN 48 HB2 0.05 0.11 0.10 -0.04 2.88 3.10 1uddA1 ASN 48 HB3 0.02 0.08 0.00 -0.04 2.79 2.86 1uddA1 ASN 48 HD21 -0.05 -0.01 -0.13 -0.04 7.03 6.80 1uddA1 ASN 48 HD22 -0.01 -0.01 -0.27 -0.04 7.74 7.40 1uddA1 TYR 49 H 0.01 0.24 -0.55 -0.55 8.29 7.45 1uddA1 TYR 49 HA -0.26 0.01 0.46 -0.75 4.56 4.02 1uddA1 TYR 49 HB2 -0.15 0.06 0.08 -0.04 3.06 3.01 1uddA1 TYR 49 HB3 -0.26 0.18 0.12 -0.04 2.98 2.98 1uddA1 TYR 49 HD2 -0.72 -0.02 -0.12 -0.04 7.15 6.25 1uddA1 TYR 49 HE2 -0.58 -0.01 -0.05 -0.04 6.85 6.17 1uddA1 LEU 50 H -0.22 0.67 -0.03 -0.55 8.37 8.24 1uddA1 LEU 50 HA -0.20 -0.02 0.38 -0.75 4.35 3.76 1uddA1 LEU 50 HB2 -0.39 0.05 0.14 -0.04 1.64 1.39 1uddA1 LEU 50 HB3 -0.46 0.17 0.26 -0.04 1.64 1.58 1uddA1 LEU 50 HG -0.19 -0.00 -0.02 -0.04 1.64 1.38 1uddA1 LEU 50 HD13 -0.25 -0.03 -0.05 -0.04 0.93 0.56 1uddA1 LEU 50 HD23 -0.21 -0.02 -0.34 -0.04 0.89 0.27 1uddA1 VAL 51 H -0.46 0.65 -0.08 -0.55 8.24 7.80 1uddA1 VAL 51 HA -0.24 0.03 0.44 -0.75 4.13 3.61 1uddA1 VAL 51 HB -0.38 0.06 0.11 -0.04 2.12 1.87 1uddA1 VAL 51 HG13 -0.16 -0.01 -0.09 -0.04 0.97 0.66 1uddA1 VAL 51 HG23 -0.84 0.03 -0.00 -0.04 0.95 0.10 1uddA1 GLY 52 H -0.21 0.63 -0.15 -0.55 8.43 8.16 1uddA1 GLY 52 HA2 -0.16 -0.03 0.37 -0.51 4.01 3.69 1uddA1 GLY 52 HA3 -0.22 0.09 0.36 -0.51 4.01 3.73 1uddA1 LEU 53 H -0.13 0.73 -0.15 -0.55 8.37 8.27 1uddA1 LEU 53 HA -0.12 -0.01 0.45 -0.75 4.35 3.92 1uddA1 LEU 53 HB2 -0.01 0.17 0.13 -0.04 1.64 1.89 1uddA1 LEU 53 HB3 -0.07 0.08 0.06 -0.04 1.64 1.67 1uddA1 LEU 53 HG 0.05 -0.05 -0.04 -0.04 1.64 1.56 1uddA1 LEU 53 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 1uddA1 LEU 53 HD23 -0.30 -0.01 -0.04 -0.04 0.89 0.50 1uddA1 THR 54 H -0.10 0.43 -0.31 -0.55 8.28 7.75 1uddA1 THR 54 HA -0.03 -0.03 0.47 -0.75 4.39 4.05 1uddA1 THR 54 HB -0.09 0.19 0.22 -0.04 4.32 4.60 1uddA1 THR 54 HG23 -0.04 -0.02 -0.06 -0.04 1.22 1.05 1uddA1 ARG 55 H -0.09 0.57 -0.03 -0.55 8.46 8.36 1uddA1 ARG 55 HA -0.05 0.00 0.39 -0.75 4.34 3.93 1uddA1 ARG 55 HB2 -0.09 0.11 0.15 -0.04 1.90 2.03 1uddA1 ARG 55 HB3 -0.06 -0.04 -0.04 -0.04 1.80 1.62 1uddA1 ARG 55 HG2 -0.05 -0.04 0.02 -0.04 1.67 1.55 1uddA1 ARG 55 HG3 -0.08 0.12 0.00 -0.04 1.67 1.66 1uddA1 ARG 55 HD2 -0.08 0.01 -0.03 -0.04 3.22 3.07 1uddA1 ARG 55 HD3 -0.06 -0.02 -0.02 -0.04 3.22 3.08 1uddA1 ALA 56 H -0.09 0.57 -0.17 -0.55 8.40 8.16 1uddA1 ALA 56 HA -0.06 0.02 0.41 -0.75 4.34 3.95 1uddA1 ALA 56 HB3 -0.10 0.03 -0.04 -0.04 1.41 1.26 1uddA1 LEU 57 H -0.03 0.56 -0.18 -0.55 8.37 8.18 1uddA1 LEU 57 HA -0.01 -0.02 0.38 -0.75 4.35 3.94 1uddA1 LEU 57 HB2 0.00 0.14 0.17 -0.04 1.64 1.91 1uddA1 LEU 57 HB3 0.00 -0.04 -0.00 -0.04 1.64 1.56 1uddA1 LEU 57 HG 0.06 0.11 0.05 -0.04 1.64 1.81 1uddA1 LEU 57 HD13 0.12 -0.03 -0.19 -0.04 0.93 0.80 1uddA1 LEU 57 HD23 0.01 -0.03 -0.01 -0.04 0.89 0.82 1uddA1 ALA 58 H -0.02 0.55 -0.24 -0.55 8.40 8.13 1uddA1 ALA 58 HA -0.01 -0.03 0.37 -0.75 4.34 3.92 1uddA1 ALA 58 HB3 -0.01 0.04 0.09 -0.04 1.41 1.48 1uddA1 VAL 59 H -0.02 0.51 -0.10 -0.55 8.24 8.08 1uddA1 VAL 59 HA 0.01 0.00 0.38 -0.75 4.13 3.77 1uddA1 VAL 59 HB -0.01 0.07 0.11 -0.04 2.12 2.25 1uddA1 VAL 59 HG13 0.04 0.01 -0.26 -0.04 0.97 0.72 1uddA1 VAL 59 HG23 0.01 0.03 0.03 -0.04 0.95 0.98 1uddA1 ILE 60 H -0.02 0.60 -0.11 -0.55 8.25 8.17 1uddA1 ILE 60 HA -0.03 0.08 0.36 -0.75 4.18 3.84 1uddA1 ILE 60 HB -0.02 0.09 0.13 -0.04 1.89 2.04 1uddA1 ILE 60 HG12 -0.03 -0.01 0.04 -0.04 1.49 1.45 1uddA1 ILE 60 HG13 -0.03 0.25 0.07 -0.04 1.21 1.46 1uddA1 ILE 60 HG23 -0.03 -0.05 -0.08 -0.04 0.93 0.73 1uddA1 ILE 60 HD13 -0.03 -0.02 -0.23 -0.04 0.88 0.57 1uddA1 SER 61 H -0.01 0.68 -0.20 -0.55 8.46 8.38 1uddA1 SER 61 HA -0.01 -0.11 0.37 -0.75 4.49 3.99 1uddA1 SER 61 HB2 -0.00 -0.02 0.12 -0.04 3.95 4.01 1uddA1 SER 61 HB3 -0.01 0.06 0.02 -0.04 3.93 3.96 1uddA1 SER 62 H -0.00 0.58 -0.18 -0.55 8.46 8.32 1uddA1 SER 62 HA 0.01 -0.04 0.37 -0.75 4.49 4.07 1uddA1 SER 62 HB2 0.01 -0.10 0.11 -0.04 3.95 3.92 1uddA1 SER 62 HB3 0.00 0.03 0.12 -0.04 3.93 4.04 1uddA1 LYS 63 H -0.01 0.37 -0.50 -0.55 8.42 7.72 1uddA1 LYS 63 HA -0.01 0.12 0.83 -0.75 4.32 4.50 1uddA1 LYS 63 HB2 -0.03 0.05 0.07 -0.04 1.87 1.92 1uddA1 LYS 63 HB3 -0.03 -0.13 0.10 -0.04 1.79 1.68 1uddA1 LYS 63 HG2 -0.03 -0.07 -0.07 -0.04 1.46 1.25 1uddA1 LYS 63 HG3 -0.02 0.03 -0.13 -0.04 1.46 1.30 1uddA1 LYS 63 HD2 -0.05 -0.07 -0.04 -0.04 1.69 1.48 1uddA1 LYS 63 HD3 -0.04 0.04 -0.09 -0.04 1.68 1.55 1uddA1 LYS 63 HE2 -0.07 -0.17 -0.00 -0.04 2.99 2.70 1uddA1 LYS 63 HE3 -0.11 -0.12 -0.00 -0.04 2.99 2.71 1uddA1 ALA 64 H -0.01 0.30 -0.01 -0.55 8.40 8.13 1uddA1 ALA 64 HA -0.01 -0.03 0.52 -0.75 4.34 4.06 1uddA1 ALA 64 HB3 -0.02 -0.01 0.07 -0.04 1.41 1.40 1uddA1 GLU 65 H -0.01 0.03 0.20 -0.55 8.60 8.27 1uddA1 GLU 65 HA 0.04 0.20 0.71 -0.75 4.29 4.48 1uddA1 GLU 65 HB2 -0.00 -0.08 0.15 -0.04 2.09 2.11 1uddA1 GLU 65 HB3 0.02 0.14 0.09 -0.04 1.99 2.21 1uddA1 GLU 65 HG2 0.00 0.04 0.04 -0.04 2.34 2.39 1uddA1 GLU 65 HG3 0.01 -0.01 0.07 -0.04 2.34 2.37 1uddA1 TYR 66 H 0.15 0.21 0.19 -0.55 8.29 8.28 1uddA1 TYR 66 HA -0.01 -0.11 0.62 -0.75 4.56 4.30 1uddA1 TYR 66 HB2 -0.01 0.08 0.10 -0.04 3.06 3.19 1uddA1 TYR 66 HB3 -0.01 0.04 0.13 -0.04 2.98 3.11 1uddA1 TYR 66 HD2 -0.01 0.01 -0.08 -0.04 7.15 7.03 1uddA1 TYR 66 HE2 -0.01 0.02 0.00 -0.04 6.85 6.82 1uddA1 PRO 67 HA -1.48 0.01 0.40 -0.51 4.44 2.86 1uddA1 PRO 67 HB2 -0.47 0.02 0.08 -0.04 2.28 1.87 1uddA1 PRO 67 HB3 -0.95 0.07 0.10 -0.04 2.02 1.20 1uddA1 PRO 67 HG2 -0.22 0.03 -0.03 -0.04 2.03 1.77 1uddA1 PRO 67 HG3 -0.19 0.08 0.06 -0.04 2.03 1.93 1uddA1 PRO 67 HD2 -0.12 0.14 0.41 -0.04 3.68 4.07 1uddA1 PRO 67 HD3 -0.13 0.12 0.10 -0.04 3.65 3.70 1uddA1 LEU 68 H -0.15 0.28 -0.09 -0.55 8.37 7.87 1uddA1 LEU 68 HA -0.11 0.04 0.44 -0.75 4.35 3.96 1uddA1 LEU 68 HB2 -0.07 0.02 0.10 -0.04 1.64 1.64 1uddA1 LEU 68 HB3 -0.06 0.15 0.13 -0.04 1.64 1.82 1uddA1 LEU 68 HG -0.05 0.02 -0.19 -0.04 1.64 1.38 1uddA1 LEU 68 HD13 -0.07 -0.02 0.05 -0.04 0.93 0.85 1uddA1 LEU 68 HD23 -0.04 -0.00 -0.01 -0.04 0.89 0.79 1uddA1 MET 69 H -0.06 0.54 -0.14 -0.55 8.47 8.27 1uddA1 MET 69 HA -0.02 0.07 0.38 -0.75 4.52 4.20 1uddA1 MET 69 HB2 0.03 0.20 -0.25 -0.04 2.15 2.09 1uddA1 MET 69 HB3 0.08 -0.17 -0.17 -0.04 2.03 1.73 1uddA1 MET 69 HG2 0.03 -0.16 -0.25 -0.04 2.63 2.21 1uddA1 MET 69 HG3 0.02 0.49 -0.01 -0.04 2.56 3.02 1uddA1 MET 69 HE3 0.05 0.05 -0.05 -0.04 2.10 2.11 1uddA1 ALA 70 H -0.08 0.13 -0.31 -0.55 8.40 7.59 1uddA1 ALA 70 HA 0.03 0.07 0.46 -0.75 4.34 4.15 1uddA1 ALA 70 HB3 0.02 0.04 0.09 -0.04 1.41 1.51 1uddA1 GLU 71 H -0.10 0.43 -0.08 -0.55 8.60 8.31 1uddA1 GLU 71 HA -0.05 0.01 0.41 -0.75 4.29 3.91 1uddA1 GLU 71 HB2 -0.10 0.01 0.12 -0.04 2.09 2.08 1uddA1 GLU 71 HB3 -0.08 0.13 0.15 -0.04 1.99 2.15 1uddA1 GLU 71 HG2 -0.07 -0.01 -0.06 -0.04 2.34 2.15 1uddA1 GLU 71 HG3 -0.06 -0.02 0.04 -0.04 2.34 2.26 1uddA1 LEU 72 H -0.05 0.55 -0.21 -0.55 8.37 8.12 1uddA1 LEU 72 HA -0.04 0.04 0.56 -0.75 4.35 4.15 1uddA1 LEU 72 HB2 -0.03 0.13 0.15 -0.04 1.64 1.84 1uddA1 LEU 72 HB3 -0.02 0.05 -0.02 -0.04 1.64 1.60 1uddA1 LEU 72 HG -0.05 -0.01 -0.00 -0.04 1.64 1.55 1uddA1 LEU 72 HD13 -0.08 -0.01 -0.08 -0.04 0.93 0.73 1uddA1 LEU 72 HD23 -0.04 0.01 -0.14 -0.04 0.89 0.68 1uddA1 ILE 73 H -0.01 0.61 -0.01 -0.55 8.25 8.29 1uddA1 ILE 73 HA -0.00 0.05 0.43 -0.75 4.18 3.91 1uddA1 ILE 73 HB 0.01 0.12 0.13 -0.04 1.89 2.11 1uddA1 ILE 73 HG12 0.01 0.01 -0.01 -0.04 1.49 1.45 1uddA1 ILE 73 HG13 0.01 -0.08 -0.00 -0.04 1.21 1.10 1uddA1 ILE 73 HG23 0.02 0.03 0.00 -0.04 0.93 0.94 1uddA1 ILE 73 HD13 0.00 0.01 0.02 -0.04 0.88 0.87 1uddA1 GLU 74 H -0.01 0.48 -0.33 -0.55 8.60 8.20 1uddA1 GLU 74 HA 0.01 0.01 0.40 -0.75 4.29 3.96 1uddA1 GLU 74 HB2 -0.00 0.06 0.11 -0.04 2.09 2.22 1uddA1 GLU 74 HB3 -0.01 0.19 0.12 -0.04 1.99 2.26 1uddA1 GLU 74 HG2 -0.00 0.00 -0.03 -0.04 2.34 2.27 1uddA1 GLU 74 HG3 0.01 -0.05 -0.22 -0.04 2.34 2.04 1uddA1 LEU 75 H -0.01 0.36 -0.25 -0.55 8.37 7.93 1uddA1 LEU 75 HA 0.03 -0.00 0.45 -0.75 4.35 4.08 1uddA1 LEU 75 HB2 -0.02 0.12 0.17 -0.04 1.64 1.87 1uddA1 LEU 75 HB3 0.00 0.16 0.13 -0.04 1.64 1.89 1uddA1 LEU 75 HG 0.12 -0.01 -0.07 -0.04 1.64 1.64 1uddA1 LEU 75 HD13 0.05 -0.02 0.02 -0.04 0.93 0.94 1uddA1 LEU 75 HD23 -0.18 0.00 -0.02 -0.04 0.89 0.65 1uddA1 ALA 76 H 0.01 0.48 -0.21 -0.55 8.40 8.13 1uddA1 ALA 76 HA 0.02 0.03 0.43 -0.75 4.34 4.07 1uddA1 ALA 76 HB3 -0.00 0.04 0.07 -0.04 1.41 1.47 1uddA1 ARG 77 H 0.01 0.61 -0.18 -0.55 8.46 8.35 1uddA1 ARG 77 HA 0.00 0.02 0.37 -0.75 4.34 3.99 1uddA1 ARG 77 HB2 0.01 0.08 0.11 -0.04 1.90 2.05 1uddA1 ARG 77 HB3 0.01 0.10 0.20 -0.04 1.80 2.07 1uddA1 ARG 77 HG2 0.01 -0.04 -0.00 -0.04 1.67 1.60 1uddA1 ARG 77 HG3 0.01 -0.01 -0.01 -0.04 1.67 1.62 1uddA1 ARG 77 HD2 0.01 0.04 -0.04 -0.04 3.22 3.18 1uddA1 ARG 77 HD3 0.01 -0.05 -0.51 -0.04 3.22 2.63 1uddA1 ASP 78 H 0.02 0.63 -0.13 -0.55 8.40 8.37 1uddA1 ASP 78 HA 0.02 -0.14 0.46 -0.75 4.63 4.22 1uddA1 ASP 78 HB2 0.04 0.16 0.15 -0.04 2.71 3.02 1uddA1 ASP 78 HB3 0.04 -0.09 0.03 -0.04 2.70 2.64 1uddA1 GLU 79 H 0.02 0.49 -0.36 -0.55 8.60 8.20 1uddA1 GLU 79 HA -0.01 -0.03 0.40 -0.75 4.29 3.90 1uddA1 GLU 79 HB2 -0.01 0.22 0.19 -0.04 2.09 2.46 1uddA1 GLU 79 HB3 -0.05 0.04 -0.05 -0.04 1.99 1.88 1uddA1 GLU 79 HG2 0.05 0.07 0.03 -0.04 2.34 2.45 1uddA1 GLU 79 HG3 -0.01 -0.03 -0.05 -0.04 2.34 2.20 1uddA1 VAL 80 H -0.01 0.42 -0.24 -0.55 8.24 7.86 1uddA1 VAL 80 HA -0.02 0.15 0.80 -0.75 4.13 4.32 1uddA1 VAL 80 HB 0.00 -0.04 0.18 -0.04 2.12 2.21 1uddA1 VAL 80 HG13 -0.06 -0.01 -0.06 -0.04 0.97 0.81 1uddA1 VAL 80 HG23 -0.01 0.09 0.04 -0.04 0.95 1.03 1uddA1 THR 81 H 0.02 0.23 -0.44 -0.55 8.28 7.53 1uddA1 THR 81 HA 0.03 0.22 0.94 -0.75 4.39 4.83 1uddA1 THR 81 HB 0.02 -0.02 0.05 -0.04 4.32 4.33 1uddA1 THR 81 HG23 0.02 0.05 -0.15 -0.04 1.22 1.10 1uddA1 VAL 82 H 0.02 0.20 0.20 -0.55 8.24 8.12 1uddA1 VAL 82 HA 0.03 0.05 0.42 -0.75 4.13 3.88 1uddA1 VAL 82 HB 0.03 0.08 0.19 -0.04 2.12 2.38 1uddA1 VAL 82 HG13 0.03 0.00 -0.05 -0.04 0.97 0.91 1uddA1 VAL 82 HG23 0.02 0.01 0.11 -0.04 0.95 1.05 1uddA1 GLU 83 H 0.03 0.63 -0.01 -0.55 8.60 8.70 1uddA1 GLU 83 HA 0.04 0.01 0.47 -0.75 4.29 4.06 1uddA1 GLU 83 HB2 -0.01 0.36 0.23 -0.04 2.09 2.64 1uddA1 GLU 83 HB3 -0.02 -0.03 0.06 -0.04 1.99 1.96 1uddA1 GLU 83 HG2 0.02 0.05 -0.08 -0.04 2.34 2.29 1uddA1 GLU 83 HG3 0.00 0.01 -0.02 -0.04 2.34 2.29 1uddA1 VAL 84 H 0.05 0.16 -0.43 -0.55 8.24 7.47 1uddA1 VAL 84 HA 0.16 0.06 0.50 -0.75 4.13 4.09 1uddA1 VAL 84 HB 0.07 0.14 -0.12 -0.04 2.12 2.16 1uddA1 VAL 84 HG13 0.14 -0.02 -0.13 -0.04 0.97 0.93 1uddA1 VAL 84 HG23 0.07 0.05 0.03 -0.04 0.95 1.05 1uddA1 GLU 85 H 0.07 0.55 -0.24 -0.55 8.60 8.42 1uddA1 GLU 85 HA 0.06 0.01 0.41 -0.75 4.29 4.01 1uddA1 GLU 85 HB2 0.04 0.23 0.22 -0.04 2.09 2.54 1uddA1 GLU 85 HB3 0.04 -0.05 0.00 -0.04 1.99 1.94 1uddA1 GLU 85 HG2 0.04 -0.05 0.02 -0.04 2.34 2.31 1uddA1 GLU 85 HG3 0.04 0.11 0.03 -0.04 2.34 2.48 1uddA1 ASN 86 H 0.07 0.45 -0.06 -0.55 8.53 8.45 1uddA1 ASN 86 HA 0.06 0.03 0.47 -0.75 4.76 4.56 1uddA1 ASN 86 HB2 0.07 0.09 0.15 -0.04 2.88 3.15 1uddA1 ASN 86 HB3 0.07 -0.01 -0.00 -0.04 2.79 2.80 1uddA1 ASN 86 HD21 0.03 -0.07 -0.09 -0.04 7.03 6.86 1uddA1 ASN 86 HD22 0.03 -0.04 -0.09 -0.04 7.74 7.60 1uddA1 TYR 87 H 0.20 0.65 -0.19 -0.55 8.29 8.40 1uddA1 TYR 87 HA 0.07 0.00 0.39 -0.75 4.56 4.26 1uddA1 TYR 87 HB2 0.04 0.09 0.14 -0.04 3.06 3.29 1uddA1 TYR 87 HB3 0.05 0.09 0.20 -0.04 2.98 3.28 1uddA1 TYR 87 HD2 0.08 0.00 -0.02 -0.04 7.15 7.17 1uddA1 TYR 87 HE2 0.04 0.03 -0.02 -0.04 6.85 6.86 1uddA1 VAL 88 H 0.11 0.59 -0.28 -0.55 8.24 8.11 1uddA1 VAL 88 HA -0.13 -0.05 0.41 -0.75 4.13 3.61 1uddA1 VAL 88 HB 0.03 0.19 0.19 -0.04 2.12 2.49 1uddA1 VAL 88 HG13 -0.01 -0.04 -0.09 -0.04 0.97 0.79 1uddA1 VAL 88 HG23 0.05 0.03 0.05 -0.04 0.95 1.04 1uddA1 LYS 89 H 0.03 0.48 -0.17 -0.55 8.42 8.21 1uddA1 LYS 89 HA 0.01 -0.00 0.43 -0.75 4.32 4.00 1uddA1 LYS 89 HB2 0.05 0.16 0.19 -0.04 1.87 2.22 1uddA1 LYS 89 HB3 0.04 -0.05 0.04 -0.04 1.79 1.77 1uddA1 LYS 89 HG2 0.02 -0.06 0.06 -0.04 1.46 1.43 1uddA1 LYS 89 HG3 0.03 0.28 0.12 -0.04 1.46 1.85 1uddA1 LYS 89 HD2 0.03 -0.01 0.00 -0.04 1.69 1.68 1uddA1 LYS 89 HD3 0.03 -0.03 0.01 -0.04 1.68 1.65 1uddA1 LYS 89 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 1uddA1 LYS 89 HE3 0.03 0.01 -0.06 -0.04 2.99 2.93 1uddA1 LEU 90 H 0.03 0.51 -0.22 -0.55 8.37 8.15 1uddA1 LEU 90 HA 0.10 0.01 0.45 -0.75 4.35 4.15 1uddA1 LEU 90 HB2 0.18 -0.00 0.06 -0.04 1.64 1.84 1uddA1 LEU 90 HB3 0.06 0.14 0.15 -0.04 1.64 1.95 1uddA1 LEU 90 HG 0.05 0.00 -0.30 -0.04 1.64 1.35 1uddA1 LEU 90 HD13 0.36 -0.02 -0.02 -0.04 0.93 1.21 1uddA1 LEU 90 HD23 0.36 -0.00 -0.05 -0.04 0.89 1.16 1uddA1 LEU 91 H -0.18 0.65 -0.10 -0.55 8.37 8.19 1uddA1 LEU 91 HA -0.15 -0.01 0.27 -0.75 4.35 3.71 1uddA1 LEU 91 HB2 -0.21 0.14 0.08 -0.04 1.64 1.62 1uddA1 LEU 91 HB3 -0.18 -0.10 -0.37 -0.04 1.64 0.95 1uddA1 LEU 91 HG -0.90 0.25 -0.02 -0.04 1.64 0.93 1uddA1 LEU 91 HD13 -0.45 -0.06 -0.27 -0.04 0.93 0.11 1uddA1 LEU 91 HD23 -0.35 -0.02 -0.16 -0.04 0.89 0.32 1uddA1 LYS 92 H -0.05 0.45 -0.37 -0.55 8.42 7.89 1uddA1 LYS 92 HA -0.03 0.08 0.50 -0.75 4.32 4.11 1uddA1 LYS 92 HB2 -0.02 0.02 0.15 -0.04 1.87 1.98 1uddA1 LYS 92 HB3 -0.00 0.17 0.21 -0.04 1.79 2.13 1uddA1 LYS 92 HG2 0.00 0.00 -0.15 -0.04 1.46 1.27 1uddA1 LYS 92 HG3 -0.01 -0.04 0.05 -0.04 1.46 1.42 1uddA1 LYS 92 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.64 1uddA1 LYS 92 HD3 0.00 0.00 0.02 -0.04 1.68 1.66 1uddA1 LYS 92 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 1uddA1 LYS 92 HE3 -0.00 -0.02 0.00 -0.04 2.99 2.93 1uddA1 GLU 93 H 0.02 0.49 -0.00 -0.55 8.60 8.56 1uddA1 GLU 93 HA 0.02 -0.02 0.38 -0.75 4.29 3.92 1uddA1 GLU 93 HB2 0.08 0.14 0.10 -0.04 2.09 2.38 1uddA1 GLU 93 HB3 0.06 -0.10 0.10 -0.04 1.99 2.00 1uddA1 GLU 93 HG2 0.04 -0.07 0.09 -0.04 2.34 2.36 1uddA1 GLU 93 HG3 0.05 0.33 0.20 -0.04 2.34 2.87 1uddA1 LEU 94 H 0.02 0.31 -0.75 -0.55 8.37 7.40 1uddA1 LEU 94 HA 0.05 0.09 0.73 -0.75 4.35 4.47 1uddA1 LEU 94 HB2 0.01 0.09 0.02 -0.04 1.64 1.72 1uddA1 LEU 94 HB3 0.05 -0.06 0.12 -0.04 1.64 1.70 1uddA1 LEU 94 HG 0.15 0.06 -0.11 -0.04 1.64 1.70 1uddA1 LEU 94 HD13 -0.01 -0.03 -0.13 -0.04 0.93 0.72 1uddA1 LEU 94 HD23 0.28 -0.01 -0.05 -0.04 0.89 1.06 1uddA1 ASP 95 H 0.00 0.79 -0.17 -0.55 8.40 8.48 1uddA1 ASP 95 HA -0.01 0.00 0.38 -0.75 4.63 4.25 1uddA1 ASP 95 HB2 0.01 0.17 0.05 -0.04 2.71 2.89 1uddA1 ASP 95 HB3 -0.00 -0.10 0.23 -0.04 2.70 2.79 1uddA1 LEU 96 H -0.03 0.62 0.09 -0.55 8.37 8.50 1uddA1 LEU 96 HA -0.04 0.09 0.73 -0.75 4.35 4.39 1uddA1 LEU 96 HB2 -0.08 0.05 -0.04 -0.04 1.64 1.53 1uddA1 LEU 96 HB3 -0.08 -0.11 0.01 -0.04 1.64 1.43 1uddA1 LEU 96 HG -0.02 0.27 -0.48 -0.04 1.64 1.38 1uddA1 LEU 96 HD13 -0.04 -0.03 -0.05 -0.04 0.93 0.76 1uddA1 LEU 96 HD23 -0.02 -0.00 0.05 -0.04 0.89 0.88 1uddA1 THR 97 H -0.06 0.15 0.16 -0.55 8.28 7.97 1uddA1 THR 97 HA -0.07 0.30 0.89 -0.75 4.39 4.76 1uddA1 THR 97 HB -0.05 -0.02 0.11 -0.04 4.32 4.32 1uddA1 THR 97 HG23 -0.03 0.06 -0.18 -0.04 1.22 1.03 1uddA1 LEU 98 H -0.07 0.25 0.15 -0.55 8.37 8.14 1uddA1 LEU 98 HA -0.11 0.11 0.37 -0.75 4.35 3.96 1uddA1 LEU 98 HB2 -0.04 0.04 0.17 -0.04 1.64 1.77 1uddA1 LEU 98 HB3 -0.07 0.02 0.03 -0.04 1.64 1.59 1uddA1 LEU 98 HG 0.07 0.05 0.04 -0.04 1.64 1.76 1uddA1 LEU 98 HD13 0.04 0.02 -0.01 -0.04 0.93 0.93 1uddA1 LEU 98 HD23 -0.20 -0.01 0.02 -0.04 0.89 0.66 1uddA1 GLU 99 H -0.08 0.06 -0.29 -0.55 8.60 7.75 1uddA1 GLU 99 HA -0.11 0.09 0.31 -0.75 4.29 3.83 1uddA1 GLU 99 HB2 -0.06 0.04 -0.05 -0.04 2.09 1.98 1uddA1 GLU 99 HB3 -0.05 0.07 0.02 -0.04 1.99 1.99 1uddA1 GLU 99 HG2 -0.05 0.04 0.03 -0.04 2.34 2.32 1uddA1 GLU 99 HG3 -0.05 -0.16 0.03 -0.04 2.34 2.12 1uddA1 ASP 100 H -0.08 0.11 -0.24 -0.55 8.40 7.65 1uddA1 ASP 100 HA -0.06 0.06 0.38 -0.75 4.63 4.26 1uddA1 ASP 100 HB2 -0.07 0.10 0.15 -0.04 2.71 2.85 1uddA1 ASP 100 HB3 -0.05 0.06 0.05 -0.04 2.70 2.71 1uddA1 ALA 101 H -0.13 0.28 -0.17 -0.55 8.40 7.83 1uddA1 ALA 101 HA -0.05 0.06 0.46 -0.75 4.34 4.06 1uddA1 ALA 101 HB3 -0.04 0.00 0.13 -0.04 1.41 1.46 1uddA1 ILE 102 H -0.38 0.69 0.08 -0.55 8.25 8.09 1uddA1 ILE 102 HA -0.62 -0.02 0.34 -0.75 4.18 3.13 1uddA1 ILE 102 HB -0.22 0.04 0.10 -0.04 1.89 1.77 1uddA1 ILE 102 HG12 -0.95 -0.02 0.02 -0.04 1.49 0.50 1uddA1 ILE 102 HG13 -0.67 0.09 0.05 -0.04 1.21 0.64 1uddA1 ILE 102 HG23 -0.09 -0.01 -0.10 -0.04 0.93 0.69 1uddA1 ILE 102 HD13 -0.14 -0.03 -0.07 -0.04 0.88 0.60 1uddA1 LYS 103 H -0.12 0.42 -0.38 -0.55 8.42 7.79 1uddA1 LYS 103 HA -0.04 0.06 0.56 -0.75 4.32 4.14 1uddA1 LYS 103 HB2 -0.05 0.05 0.09 -0.04 1.87 1.92 1uddA1 LYS 103 HB3 -0.03 -0.09 0.10 -0.04 1.79 1.72 1uddA1 LYS 103 HG2 -0.04 -0.04 -0.03 -0.04 1.46 1.31 1uddA1 LYS 103 HG3 -0.07 0.12 0.03 -0.04 1.46 1.50 1uddA1 LYS 103 HD2 -0.04 -0.08 -0.04 -0.04 1.69 1.50 1uddA1 LYS 103 HD3 -0.04 -0.03 -0.09 -0.04 1.68 1.48 1uddA1 LYS 103 HE2 -0.02 0.03 0.00 -0.04 2.99 2.96 1uddA1 LYS 103 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1uddA1 THR 104 H -0.06 0.44 -0.33 -0.55 8.28 7.78 1uddA1 THR 104 HA -0.03 -0.07 0.44 -0.75 4.39 3.98 1uddA1 THR 104 HB -0.03 0.17 0.15 -0.04 4.32 4.56 1uddA1 THR 104 HG23 -0.12 -0.05 -0.29 -0.04 1.22 0.72 1uddA1 GLU 105 H -0.01 0.06 0.18 -0.55 8.60 8.28 1uddA1 GLU 105 HA 0.00 0.15 0.56 -0.75 4.29 4.25 1uddA1 GLU 105 HB2 0.01 0.02 0.11 -0.04 2.09 2.19 1uddA1 GLU 105 HB3 0.01 -0.06 0.16 -0.04 1.99 2.06 1uddA1 GLU 105 HG2 0.01 0.06 -0.50 -0.04 2.34 1.88 1uddA1 GLU 105 HG3 0.01 0.01 -0.02 -0.04 2.34 2.30 1uddA1 PRO 106 HA -0.04 0.03 0.55 -0.51 4.44 4.46 1uddA1 PRO 106 HB2 0.00 -0.02 0.07 -0.04 2.28 2.29 1uddA1 PRO 106 HB3 0.01 -0.05 0.08 -0.04 2.02 2.02 1uddA1 PRO 106 HG2 0.02 -0.01 0.09 -0.04 2.03 2.09 1uddA1 PRO 106 HG3 0.04 0.11 0.06 -0.04 2.03 2.20 1uddA1 PRO 106 HD2 0.01 0.01 0.23 -0.04 3.68 3.88 1uddA1 PRO 106 HD3 0.02 0.37 0.36 -0.04 3.65 4.36 1uddA1 THR 107 H -0.05 0.10 0.18 -0.55 8.28 7.96 1uddA1 THR 107 HA 0.03 0.16 0.40 -0.75 4.39 4.22 1uddA1 THR 107 HB 0.02 -0.12 0.16 -0.04 4.32 4.35 1uddA1 THR 107 HG23 0.11 0.07 0.05 -0.04 1.22 1.41 1uddA1 LEU 108 H 0.02 0.16 0.17 -0.55 8.37 8.18 1uddA1 LEU 108 HA 0.02 0.14 0.42 -0.75 4.35 4.18 1uddA1 LEU 108 HB2 0.03 0.06 0.16 -0.04 1.64 1.85 1uddA1 LEU 108 HB3 0.03 -0.04 0.13 -0.04 1.64 1.72 1uddA1 LEU 108 HG 0.03 0.04 0.02 -0.04 1.64 1.69 1uddA1 LEU 108 HD13 0.05 -0.00 -0.18 -0.04 0.93 0.76 1uddA1 LEU 108 HD23 0.03 0.00 0.05 -0.04 0.89 0.92 1uddA1 VAL 109 H 0.03 0.09 -0.10 -0.55 8.24 7.71 1uddA1 VAL 109 HA 0.12 0.07 0.30 -0.75 4.13 3.86 1uddA1 VAL 109 HB -0.02 -0.03 0.00 -0.04 2.12 2.03 1uddA1 VAL 109 HG13 0.14 0.03 -0.27 -0.04 0.97 0.83 1uddA1 VAL 109 HG23 0.04 0.02 0.03 -0.04 0.95 0.99 1uddA1 ASN 110 H 0.01 0.05 -0.42 -0.55 8.53 7.62 1uddA1 ASN 110 HA 0.36 0.06 0.33 -0.75 4.76 4.75 1uddA1 ASN 110 HB2 -0.04 -0.08 0.09 -0.04 2.88 2.80 1uddA1 ASN 110 HB3 0.02 0.13 0.04 -0.04 2.79 2.94 1uddA1 ASN 110 HD21 0.15 0.42 0.15 -0.04 7.03 7.71 1uddA1 ASN 110 HD22 -0.02 -0.11 0.11 -0.04 7.74 7.68 1uddA1 SER 111 H 0.02 0.50 -0.13 -0.55 8.46 8.30 1uddA1 SER 111 HA -0.03 0.02 0.34 -0.75 4.49 4.06 1uddA1 SER 111 HB2 0.01 0.05 0.14 -0.04 3.95 4.10 1uddA1 SER 111 HB3 -0.01 -0.04 -0.00 -0.04 3.93 3.84 1uddA1 ALA 112 H 0.02 0.68 -0.12 -0.55 8.40 8.44 1uddA1 ALA 112 HA 0.01 -0.01 0.37 -0.75 4.34 3.96 1uddA1 ALA 112 HB3 0.14 0.01 0.05 -0.04 1.41 1.57 1uddA1 TYR 113 H -0.11 0.67 -0.10 -0.55 8.29 8.20 1uddA1 TYR 113 HA -1.59 -0.02 0.42 -0.75 4.56 2.61 1uddA1 TYR 113 HB2 -0.38 0.04 0.12 -0.04 3.06 2.80 1uddA1 TYR 113 HB3 -0.33 0.09 0.15 -0.04 2.98 2.85 1uddA1 TYR 113 HD2 -0.60 -0.03 0.02 -0.04 7.15 6.50 1uddA1 TYR 113 HE2 -0.12 0.02 -0.02 -0.04 6.85 6.69 1uddA1 MET 114 H -0.20 0.63 -0.06 -0.55 8.47 8.29 1uddA1 MET 114 HA -0.43 0.00 0.44 -0.75 4.52 3.78 1uddA1 MET 114 HB2 -0.16 0.13 0.14 -0.04 2.15 2.23 1uddA1 MET 114 HB3 -0.20 -0.08 0.08 -0.04 2.03 1.78 1uddA1 MET 114 HG2 -0.25 0.15 -0.00 -0.04 2.63 2.48 1uddA1 MET 114 HG3 -0.21 0.13 -0.03 -0.04 2.56 2.41 1uddA1 MET 114 HE3 -1.39 -0.00 -0.15 -0.04 2.10 0.51 1uddA1 ASP 115 H -0.11 0.61 -0.18 -0.55 8.40 8.16 1uddA1 ASP 115 HA -0.08 -0.02 0.46 -0.75 4.63 4.23 1uddA1 ASP 115 HB2 -0.01 0.12 0.16 -0.04 2.71 2.93 1uddA1 ASP 115 HB3 -0.00 -0.08 0.01 -0.04 2.70 2.59 1uddA1 PHE 116 H -0.00 0.65 -0.08 -0.55 8.34 8.36 1uddA1 PHE 116 HA 0.03 -0.03 0.45 -0.75 4.62 4.32 1uddA1 PHE 116 HB2 0.18 -0.06 0.09 -0.04 3.15 3.32 1uddA1 PHE 116 HB3 -0.31 0.17 0.23 -0.04 3.06 3.11 1uddA1 PHE 116 HD2 0.16 0.03 0.02 -0.04 7.28 7.45 1uddA1 PHE 116 HE2 0.19 0.04 0.05 -0.04 7.38 7.63 1uddA1 PHE 116 HZ 0.15 0.11 0.09 -0.04 7.32 7.63 1uddA1 MET 117 H -0.19 0.51 -0.17 -0.55 8.47 8.07 1uddA1 MET 117 HA -0.58 0.03 0.37 -0.75 4.52 3.58 1uddA1 MET 117 HB2 -0.26 0.14 0.16 -0.04 2.15 2.15 1uddA1 MET 117 HB3 -0.23 -0.07 -0.00 -0.04 2.03 1.69 1uddA1 MET 117 HG2 -0.25 0.02 0.03 -0.04 2.63 2.40 1uddA1 MET 117 HG3 -0.47 0.28 0.10 -0.04 2.56 2.43 1uddA1 MET 117 HE3 -0.29 -0.00 -0.22 -0.04 2.10 1.55 1uddA1 LEU 118 H -0.16 0.57 -0.02 -0.55 8.37 8.21 1uddA1 LEU 118 HA -0.09 0.00 0.42 -0.75 4.35 3.93 1uddA1 LEU 118 HB2 -0.10 0.04 0.10 -0.04 1.64 1.65 1uddA1 LEU 118 HB3 -0.08 0.04 0.14 -0.04 1.64 1.70 1uddA1 LEU 118 HG -0.04 -0.01 -0.18 -0.04 1.64 1.37 1uddA1 LEU 118 HD13 -0.04 -0.02 -0.09 -0.04 0.93 0.73 1uddA1 LEU 118 HD23 -0.06 -0.01 -0.04 -0.04 0.89 0.74 1uddA1 ALA 119 H -0.07 0.81 -0.04 -0.55 8.40 8.55 1uddA1 ALA 119 HA 0.04 -0.01 0.43 -0.75 4.34 4.04 1uddA1 ALA 119 HB3 0.02 -0.00 0.10 -0.04 1.41 1.49 1uddA1 THR 120 H -0.21 0.61 -0.26 -0.55 8.28 7.87 1uddA1 THR 120 HA -0.04 -0.04 0.46 -0.75 4.39 4.01 1uddA1 THR 120 HB -0.37 0.12 0.13 -0.04 4.32 4.17 1uddA1 THR 120 HG23 -0.07 -0.05 -0.12 -0.04 1.22 0.94 1uddA1 ALA 121 H -0.11 0.55 -0.09 -0.55 8.40 8.20 1uddA1 ALA 121 HA -0.05 -0.07 0.40 -0.75 4.34 3.86 1uddA1 ALA 121 HB3 -0.04 0.00 0.12 -0.04 1.41 1.45 1uddA1 TYR 122 H 0.09 0.43 -0.26 -0.55 8.29 8.00 1uddA1 TYR 122 HA -0.03 0.05 0.45 -0.75 4.56 4.27 1uddA1 TYR 122 HB2 -0.04 -0.05 0.06 -0.04 3.06 2.99 1uddA1 TYR 122 HB3 -0.04 0.06 0.17 -0.04 2.98 3.13 1uddA1 TYR 122 HD2 -0.02 0.01 -0.06 -0.04 7.15 7.04 1uddA1 TYR 122 HE2 -0.01 -0.04 -0.04 -0.04 6.85 6.72 1uddA1 LYS 123 H 0.07 0.53 0.02 -0.55 8.42 8.48 1uddA1 LYS 123 HA -0.32 0.13 0.67 -0.75 4.32 4.04 1uddA1 LYS 123 HB2 0.01 -0.10 0.07 -0.04 1.87 1.81 1uddA1 LYS 123 HB3 0.13 -0.05 0.08 -0.04 1.79 1.91 1uddA1 LYS 123 HG2 0.07 0.59 0.22 -0.04 1.46 2.30 1uddA1 LYS 123 HG3 0.02 -0.06 -0.01 -0.04 1.46 1.38 1uddA1 LYS 123 HD2 0.06 -0.08 -0.03 -0.04 1.69 1.60 1uddA1 LYS 123 HD3 0.10 -0.03 -0.01 -0.04 1.68 1.70 1uddA1 LYS 123 HE2 0.07 0.00 -0.21 -0.04 2.99 2.81 1uddA1 LYS 123 HE3 0.06 -0.02 -0.09 -0.04 2.99 2.90 1uddA1 GLY 124 H -0.06 0.49 -0.20 -0.55 8.43 8.11 1uddA1 GLY 124 HA2 -0.05 0.07 0.73 -0.51 4.01 4.26 1uddA1 GLY 124 HA3 -0.03 -0.08 0.28 -0.51 4.01 3.67 1uddA1 ASN 125 H -0.03 -0.02 0.14 -0.55 8.53 8.08 1uddA1 ASN 125 HA -0.04 0.26 0.49 -0.75 4.76 4.71 1uddA1 ASN 125 HB2 -0.02 -0.08 0.22 -0.04 2.88 2.95 1uddA1 ASN 125 HB3 -0.02 0.11 0.15 -0.04 2.79 2.99 1uddA1 ASN 125 HD21 -0.00 0.02 0.04 -0.04 7.03 7.04 1uddA1 ASN 125 HD22 -0.01 0.09 0.07 -0.04 7.74 7.85 1uddA1 ILE 126 H -0.02 0.17 0.16 -0.55 8.25 8.00 1uddA1 ILE 126 HA -0.03 0.22 0.38 -0.75 4.18 4.00 1uddA1 ILE 126 HB -0.03 0.03 0.05 -0.04 1.89 1.90 1uddA1 ILE 126 HG12 -0.02 -0.01 0.10 -0.04 1.49 1.53 1uddA1 ILE 126 HG13 -0.02 -0.00 -0.12 -0.04 1.21 1.04 1uddA1 ILE 126 HG23 -0.02 0.03 0.03 -0.04 0.93 0.93 1uddA1 ILE 126 HD13 -0.03 0.01 -0.03 -0.04 0.88 0.79 1uddA1 ILE 127 H -0.01 0.09 -0.09 -0.55 8.25 7.69 1uddA1 ILE 127 HA 0.01 0.10 0.38 -0.75 4.18 3.92 1uddA1 ILE 127 HB 0.01 -0.05 0.05 -0.04 1.89 1.86 1uddA1 ILE 127 HG12 -0.00 -0.09 0.07 -0.04 1.49 1.43 1uddA1 ILE 127 HG13 0.01 0.04 0.07 -0.04 1.21 1.28 1uddA1 ILE 127 HG23 0.03 0.02 -0.07 -0.04 0.93 0.87 1uddA1 ILE 127 HD13 -0.00 0.03 -0.07 -0.04 0.88 0.79 1uddA1 GLU 128 H 0.00 0.05 -0.34 -0.55 8.60 7.77 1uddA1 GLU 128 HA 0.04 0.04 0.39 -0.75 4.29 4.00 1uddA1 GLU 128 HB2 -0.01 0.15 0.01 -0.04 2.09 2.19 1uddA1 GLU 128 HB3 0.01 0.06 -0.02 -0.04 1.99 2.00 1uddA1 GLU 128 HG2 0.01 0.01 -0.04 -0.04 2.34 2.28 1uddA1 GLU 128 HG3 0.01 -0.12 0.01 -0.04 2.34 2.20 1uddA1 GLY 129 H -0.01 0.44 -0.31 -0.55 8.43 7.99 1uddA1 GLY 129 HA2 -0.05 0.06 0.17 -0.51 4.01 3.67 1uddA1 GLY 129 HA3 -0.03 0.11 0.24 -0.51 4.01 3.81 1uddA1 LEU 130 H -0.00 0.70 -0.05 -0.55 8.37 8.47 1uddA1 LEU 130 HA 0.01 0.03 0.36 -0.75 4.35 3.99 1uddA1 LEU 130 HB2 0.01 0.05 0.13 -0.04 1.64 1.79 1uddA1 LEU 130 HB3 -0.01 -0.05 0.00 -0.04 1.64 1.54 1uddA1 LEU 130 HG -0.03 0.15 0.07 -0.04 1.64 1.79 1uddA1 LEU 130 HD13 -0.04 -0.03 -0.07 -0.04 0.93 0.75 1uddA1 LEU 130 HD23 -0.06 -0.01 -0.02 -0.04 0.89 0.75 1uddA1 THR 131 H 0.07 0.62 -0.26 -0.55 8.28 8.17 1uddA1 THR 131 HA 0.25 -0.05 0.39 -0.75 4.39 4.23 1uddA1 THR 131 HB 0.14 0.12 0.10 -0.04 4.32 4.64 1uddA1 THR 131 HG23 0.32 -0.04 -0.01 -0.04 1.22 1.45 1uddA1 ALA 132 H 0.07 0.50 -0.47 -0.55 8.40 7.95 1uddA1 ALA 132 HA 0.29 0.03 0.41 -0.75 4.34 4.32 1uddA1 ALA 132 HB3 -0.26 0.04 0.09 -0.04 1.41 1.24 1uddA1 LEU 133 H 0.13 0.45 -0.45 -0.55 8.37 7.95 1uddA1 LEU 133 HA 0.18 0.13 0.84 -0.75 4.35 4.74 1uddA1 LEU 133 HB2 0.14 0.09 0.06 -0.04 1.64 1.89 1uddA1 LEU 133 HB3 0.36 -0.10 0.10 -0.04 1.64 1.96 1uddA1 LEU 133 HG 0.03 0.24 -0.06 -0.04 1.64 1.81 1uddA1 LEU 133 HD13 0.07 -0.02 -0.09 -0.04 0.93 0.85 1uddA1 LEU 133 HD23 -0.03 0.00 -0.14 -0.04 0.89 0.68 1uddA1 LEU 134 H 0.28 0.34 -0.12 -0.55 8.37 8.32 1uddA1 LEU 134 HA 0.40 -0.03 0.40 -0.75 4.35 4.36 1uddA1 LEU 134 HB2 0.35 0.06 0.08 -0.04 1.64 2.09 1uddA1 LEU 134 HB3 0.70 0.13 0.09 -0.04 1.64 2.53 1uddA1 LEU 134 HG 1.06 -0.05 -0.14 -0.04 1.64 2.47 1uddA1 LEU 134 HD13 0.15 -0.02 -0.04 -0.04 0.93 0.98 1uddA1 LEU 134 HD23 0.36 -0.00 -0.06 -0.04 0.89 1.15 1uddA1 PRO 135 HA 0.34 -0.01 0.35 -0.51 4.44 4.61 1uddA1 PRO 135 HB2 0.09 0.08 -0.19 -0.04 2.28 2.22 1uddA1 PRO 135 HB3 -0.09 0.00 -0.12 -0.04 2.02 1.78 1uddA1 PRO 135 HG2 -0.18 0.04 0.08 -0.04 2.03 1.93 1uddA1 PRO 135 HG3 -1.47 0.02 0.06 -0.04 2.03 0.59 1uddA1 PRO 135 HD2 0.19 0.18 -0.31 -0.04 3.68 3.71 1uddA1 PRO 135 HD3 0.16 0.25 0.12 -0.04 3.65 4.14 1uddA1 CYS 136 H 0.27 0.19 -0.54 -0.55 8.50 7.87 1uddA1 CYS 136 HA 0.21 0.01 0.30 -0.75 4.58 4.36 1uddA1 CYS 136 HB2 0.15 -0.01 0.06 -0.04 2.97 3.13 1uddA1 CYS 136 HB3 0.20 0.28 0.18 -0.04 2.97 3.60 1uddA1 PHE 137 H 0.52 0.46 0.06 -0.55 8.34 8.83 1uddA1 PHE 137 HA 0.27 0.03 0.36 -0.75 4.62 4.52 1uddA1 PHE 137 HB2 0.18 0.01 0.13 -0.04 3.15 3.44 1uddA1 PHE 137 HB3 0.08 -0.05 -0.01 -0.04 3.06 3.04 1uddA1 PHE 137 HD2 0.03 0.18 0.03 -0.04 7.28 7.48 1uddA1 PHE 137 HE2 0.02 -0.01 -0.02 -0.04 7.38 7.33 1uddA1 PHE 137 HZ 0.00 0.01 -0.05 -0.04 7.32 7.24 1uddA1 TRP 138 H 0.68 0.72 -0.07 -0.55 7.97 8.75 1uddA1 TRP 138 HA 0.37 0.01 0.42 -0.75 4.62 4.66 1uddA1 TRP 138 HB2 0.42 -0.04 0.07 -0.04 3.23 3.64 1uddA1 TRP 138 HB3 0.70 0.05 0.02 -0.04 3.23 3.96 1uddA1 TRP 138 HD1 0.39 -0.06 0.08 -0.04 7.22 7.59 1uddA1 TRP 138 HE1 0.27 0.01 -0.05 -0.04 10.20 10.38 1uddA1 TRP 138 HE3 0.57 0.01 -0.13 -0.04 7.59 8.00 1uddA1 TRP 138 HZ2 0.06 -0.00 -0.06 -0.04 7.44 7.39 1uddA1 TRP 138 HZ3 -0.21 -0.03 -0.04 -0.04 7.13 6.82 1uddA1 TRP 138 HH2 -0.11 0.09 -0.05 -0.04 7.19 7.08 1uddA1 SER 139 H 0.26 0.65 0.02 -0.55 8.46 8.85 1uddA1 SER 139 HA -0.47 -0.04 0.41 -0.75 4.49 3.63 1uddA1 SER 139 HB2 -0.82 -0.08 0.05 -0.04 3.95 3.06 1uddA1 SER 139 HB3 -1.00 -0.02 0.16 -0.04 3.93 3.03 1uddA1 TYR 140 H 0.42 0.48 -0.27 -0.55 8.29 8.36 1uddA1 TYR 140 HA -0.03 0.02 0.43 -0.75 4.56 4.22 1uddA1 TYR 140 HB2 -0.01 0.20 0.12 -0.04 3.06 3.33 1uddA1 TYR 140 HB3 -0.80 -0.04 -0.02 -0.04 2.98 2.08 1uddA1 TYR 140 HD2 -0.61 0.06 0.02 -0.04 7.15 6.57 1uddA1 TYR 140 HE2 0.25 -0.02 -0.05 -0.04 6.85 6.99 1uddA1 ALA 141 H 0.47 0.35 -0.22 -0.55 8.40 8.46 1uddA1 ALA 141 HA 0.35 0.13 0.58 -0.75 4.34 4.65 1uddA1 ALA 141 HB3 0.59 0.02 0.12 -0.04 1.41 2.10 1uddA1 GLU 142 H 0.37 0.52 -0.00 -0.55 8.60 8.94 1uddA1 GLU 142 HA 0.24 0.01 0.40 -0.75 4.29 4.19 1uddA1 GLU 142 HB2 0.34 0.06 0.12 -0.04 2.09 2.57 1uddA1 GLU 142 HB3 0.43 -0.03 -0.04 -0.04 1.99 2.31 1uddA1 GLU 142 HG2 0.55 0.10 0.00 -0.04 2.34 2.95 1uddA1 GLU 142 HG3 0.45 -0.05 -0.06 -0.04 2.34 2.65 1uddA1 ILE 143 H 0.12 0.65 -0.18 -0.55 8.25 8.29 1uddA1 ILE 143 HA -0.01 0.02 0.40 -0.75 4.18 3.84 1uddA1 ILE 143 HB -0.10 0.09 0.11 -0.04 1.89 1.94 1uddA1 ILE 143 HG12 0.04 -0.05 -0.08 -0.04 1.49 1.36 1uddA1 ILE 143 HG13 -0.01 0.24 0.07 -0.04 1.21 1.46 1uddA1 ILE 143 HG23 -0.32 -0.01 -0.17 -0.04 0.93 0.40 1uddA1 ILE 143 HD13 -0.25 -0.04 -0.12 -0.04 0.88 0.43 1uddA1 ALA 144 H 0.05 0.41 -0.26 -0.55 8.40 8.05 1uddA1 ALA 144 HA -0.04 0.02 0.29 -0.75 4.34 3.86 1uddA1 ALA 144 HB3 0.28 0.05 0.01 -0.04 1.41 1.71 1uddA1 GLU 145 H 0.10 0.61 -0.16 -0.55 8.60 8.60 1uddA1 GLU 145 HA 0.06 -0.02 0.38 -0.75 4.29 3.95 1uddA1 GLU 145 HB2 0.13 0.04 0.10 -0.04 2.09 2.32 1uddA1 GLU 145 HB3 0.07 0.08 0.16 -0.04 1.99 2.26 1uddA1 GLU 145 HG2 0.09 -0.05 -0.02 -0.04 2.34 2.32 1uddA1 GLU 145 HG3 0.00 0.01 -0.18 -0.04 2.34 2.13 1uddA1 TYR 146 H -0.08 0.61 -0.29 -0.55 8.29 7.99 1uddA1 TYR 146 HA -0.33 -0.05 0.36 -0.75 4.56 3.79 1uddA1 TYR 146 HB2 -0.85 0.07 0.15 -0.04 3.06 2.38 1uddA1 TYR 146 HB3 -0.68 0.18 0.16 -0.04 2.98 2.61 1uddA1 TYR 146 HD2 -1.34 0.02 -0.14 -0.04 7.15 5.66 1uddA1 TYR 146 HE2 -0.22 -0.02 -0.05 -0.04 6.85 6.52 1uddA1 HIS 147 H -0.12 0.52 -0.23 -0.55 8.41 8.04 1uddA1 HIS 147 HA -0.06 0.10 0.86 -0.75 4.63 4.78 1uddA1 HIS 147 HB2 -0.59 0.08 0.04 -0.04 3.26 2.76 1uddA1 HIS 147 HB3 0.04 -0.10 0.12 -0.04 3.20 3.22 1uddA1 HIS 147 HD2 -0.46 0.03 -0.04 -0.04 6.97 6.44 1uddA1 HIS 147 HE1 0.12 -0.04 -0.02 -0.04 7.75 7.77 1uddA1 LYS 148 H -0.01 0.41 -0.39 -0.55 8.42 7.87 1uddA1 LYS 148 HA 0.13 0.03 0.36 -0.75 4.32 4.09 1uddA1 LYS 148 HB2 0.01 0.39 0.24 -0.04 1.87 2.47 1uddA1 LYS 148 HB3 0.01 -0.13 0.09 -0.04 1.79 1.72 1uddA1 LYS 148 HG2 0.05 -0.06 -0.08 -0.04 1.46 1.33 1uddA1 LYS 148 HG3 0.07 -0.01 0.01 -0.04 1.46 1.49 1uddA1 LYS 148 HD2 0.02 0.10 0.07 -0.04 1.69 1.84 1uddA1 LYS 148 HD3 0.02 -0.05 -0.01 -0.04 1.68 1.60 1uddA1 LYS 148 HE2 0.05 -0.03 -0.01 -0.04 2.99 2.95 1uddA1 LYS 148 HE3 0.06 0.01 0.00 -0.04 2.99 3.03 1uddA1 ASP 149 H 0.01 0.16 -0.17 -0.55 8.40 7.84 1uddA1 ASP 149 HA 0.03 0.05 0.40 -0.75 4.63 4.37 1uddA1 ASP 149 HB2 0.01 0.03 -0.05 -0.04 2.71 2.66 1uddA1 ASP 149 HB3 -0.01 -0.01 0.06 -0.04 2.70 2.71 1uddA1 LYS 150 H 0.09 0.10 -0.20 -0.55 8.42 7.85 1uddA1 LYS 150 HA 0.06 0.01 0.31 -0.75 4.32 3.95 1uddA1 LYS 150 HB2 0.19 0.14 -0.02 -0.04 1.87 2.14 1uddA1 LYS 150 HB3 0.10 0.06 -0.18 -0.04 1.79 1.74 1uddA1 LYS 150 HG2 0.07 -0.03 0.00 -0.04 1.46 1.46 1uddA1 LYS 150 HG3 0.12 -0.06 0.03 -0.04 1.46 1.51 1uddA1 LYS 150 HD2 0.17 0.02 -0.04 -0.04 1.69 1.81 1uddA1 LYS 150 HD3 0.05 -0.02 -0.05 -0.04 1.68 1.63 1uddA1 LYS 150 HE2 0.11 -0.01 -0.00 -0.04 2.99 3.04 1uddA1 LYS 150 HE3 0.07 -0.04 -0.01 -0.04 2.99 2.98 1uddA1 LEU 151 H 0.18 0.40 -0.33 -0.55 8.37 8.08 1uddA1 LEU 151 HA 0.13 0.17 0.51 -0.75 4.35 4.39 1uddA1 LEU 151 HB2 0.37 0.08 0.06 -0.04 1.64 2.10 1uddA1 LEU 151 HB3 0.17 0.05 0.12 -0.04 1.64 1.94 1uddA1 LEU 151 HG 0.07 0.01 0.01 -0.04 1.64 1.70 1uddA1 LEU 151 HD13 0.26 -0.06 -0.16 -0.04 0.93 0.93 1uddA1 LEU 151 HD23 0.09 -0.00 -0.07 -0.04 0.89 0.86 1uddA1 ARG 152 H 0.09 0.52 0.03 -0.55 8.46 8.55 1uddA1 ARG 152 HA 0.05 -0.02 0.34 -0.75 4.34 3.96 1uddA1 ARG 152 HB2 0.04 -0.09 0.15 -0.04 1.90 1.96 1uddA1 ARG 152 HB3 0.05 -0.01 0.14 -0.04 1.80 1.94 1uddA1 ARG 152 HG2 0.04 0.04 0.16 -0.04 1.67 1.87 1uddA1 ARG 152 HG3 0.04 0.09 -0.26 -0.04 1.67 1.49 1uddA1 ARG 152 HD2 0.02 -0.03 -0.03 -0.04 3.22 3.14 1uddA1 ARG 152 HD3 0.03 -0.05 0.01 -0.04 3.22 3.17 1uddA1 ASP 153 H 0.06 0.20 -1.30 -0.55 8.40 6.81 1uddA1 ASP 153 HA 0.03 0.09 0.82 -0.75 4.63 4.81 1uddA1 ASP 153 HB2 0.03 -0.02 -0.16 -0.04 2.71 2.53 1uddA1 ASP 153 HB3 0.03 0.06 0.01 -0.04 2.70 2.76 1uddA1 ASN 154 H 0.05 0.56 0.08 -0.55 8.53 8.66 1uddA1 ASN 154 HA 0.03 0.24 0.55 -0.75 4.76 4.83 1uddA1 ASN 154 HB2 0.06 0.22 0.18 -0.04 2.88 3.30 1uddA1 ASN 154 HB3 0.05 -0.12 0.10 -0.04 2.79 2.78 1uddA1 ASN 154 HD21 0.16 -0.06 -0.10 -0.04 7.03 6.99 1uddA1 ASN 154 HD22 0.03 0.21 -0.26 -0.04 7.74 7.68 1uddA1 PRO 155 HA -0.01 0.07 0.45 -0.51 4.44 4.45 1uddA1 PRO 155 HB2 -0.04 -0.02 0.12 -0.04 2.28 2.30 1uddA1 PRO 155 HB3 -0.02 -0.04 0.13 -0.04 2.02 2.04 1uddA1 PRO 155 HG2 -0.01 -0.01 0.13 -0.04 2.03 2.10 1uddA1 PRO 155 HG3 -0.00 0.07 0.14 -0.04 2.03 2.20 1uddA1 PRO 155 HD2 0.01 0.02 0.38 -0.04 3.68 4.05 1uddA1 PRO 155 HD3 0.01 0.38 0.44 -0.04 3.65 4.44 1uddA1 ILE 156 H -0.07 0.19 -0.08 -0.55 8.25 7.75 1uddA1 ILE 156 HA -0.15 0.08 0.67 -0.75 4.18 4.02 1uddA1 ILE 156 HB -0.56 -0.01 0.19 -0.04 1.89 1.47 1uddA1 ILE 156 HG12 -0.21 -0.01 0.03 -0.04 1.49 1.26 1uddA1 ILE 156 HG13 -0.14 0.05 0.17 -0.04 1.21 1.25 1uddA1 ILE 156 HG23 -0.65 -0.06 -0.01 -0.04 0.93 0.17 1uddA1 ILE 156 HD13 -0.31 0.00 0.07 -0.04 0.88 0.60 1uddA1 LYS 157 H -0.08 0.24 0.24 -0.55 8.42 8.27 1uddA1 LYS 157 HA -0.01 0.15 0.31 -0.75 4.32 4.01 1uddA1 LYS 157 HB2 -0.02 0.10 0.16 -0.04 1.87 2.08 1uddA1 LYS 157 HB3 -0.03 -0.04 0.14 -0.04 1.79 1.82 1uddA1 LYS 157 HG2 0.02 -0.03 -0.20 -0.04 1.46 1.21 1uddA1 LYS 157 HG3 0.02 0.01 0.05 -0.04 1.46 1.49 1uddA1 LYS 157 HD2 0.00 0.04 0.03 -0.04 1.69 1.73 1uddA1 LYS 157 HD3 0.00 -0.00 0.01 -0.04 1.68 1.65 1uddA1 LYS 157 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 1uddA1 LYS 157 HE3 0.02 0.00 -0.00 -0.04 2.99 2.97 1uddA1 ILE 158 H -0.10 0.11 -0.14 -0.55 8.25 7.57 1uddA1 ILE 158 HA 0.09 0.07 0.44 -0.75 4.18 4.02 1uddA1 ILE 158 HB -0.13 -0.02 0.05 -0.04 1.89 1.75 1uddA1 ILE 158 HG12 0.07 0.01 0.03 -0.04 1.49 1.56 1uddA1 ILE 158 HG13 -0.01 -0.06 0.05 -0.04 1.21 1.15 1uddA1 ILE 158 HG23 0.29 0.02 -0.15 -0.04 0.93 1.05 1uddA1 ILE 158 HD13 0.06 0.04 -0.06 -0.04 0.88 0.87 1uddA1 TYR 159 H -0.18 0.15 -0.20 -0.55 8.29 7.51 1uddA1 TYR 159 HA -0.23 0.01 0.40 -0.75 4.56 3.98 1uddA1 TYR 159 HB2 -0.15 0.17 0.12 -0.04 3.06 3.16 1uddA1 TYR 159 HB3 -0.23 0.16 0.04 -0.04 2.98 2.90 1uddA1 TYR 159 HD2 -0.55 -0.01 -0.03 -0.04 7.15 6.52 1uddA1 TYR 159 HE2 -0.60 0.05 -0.08 -0.04 6.85 6.17 1uddA1 ARG 160 H 0.08 0.38 -0.24 -0.55 8.46 8.12 1uddA1 ARG 160 HA 0.09 0.07 0.39 -0.75 4.34 4.13 1uddA1 ARG 160 HB2 0.05 0.04 0.11 -0.04 1.90 2.05 1uddA1 ARG 160 HB3 0.05 -0.06 -0.05 -0.04 1.80 1.69 1uddA1 ARG 160 HG2 0.05 0.06 0.03 -0.04 1.67 1.77 1uddA1 ARG 160 HG3 0.03 0.06 -0.21 -0.04 1.67 1.51 1uddA1 ARG 160 HD2 0.04 -0.07 -0.05 -0.04 3.22 3.10 1uddA1 ARG 160 HD3 0.03 0.29 -0.05 -0.04 3.22 3.44 1uddA1 GLU 161 H 0.11 0.61 -0.05 -0.55 8.60 8.72 1uddA1 GLU 161 HA 0.06 -0.01 0.38 -0.75 4.29 3.96 1uddA1 GLU 161 HB2 0.16 0.05 0.14 -0.04 2.09 2.40 1uddA1 GLU 161 HB3 0.08 -0.07 0.03 -0.04 1.99 2.00 1uddA1 GLU 161 HG2 0.05 -0.06 0.04 -0.04 2.34 2.33 1uddA1 GLU 161 HG3 0.07 0.58 0.16 -0.04 2.34 3.11 1uddA1 TRP 162 H 0.36 0.61 -0.13 -0.55 7.97 8.25 1uddA1 TRP 162 HA 0.10 -0.06 0.31 -0.75 4.62 4.22 1uddA1 TRP 162 HB2 0.30 0.01 0.10 -0.04 3.23 3.60 1uddA1 TRP 162 HB3 0.11 0.15 0.16 -0.04 3.23 3.60 1uddA1 TRP 162 HD1 0.38 -0.03 -0.02 -0.04 7.22 7.51 1uddA1 TRP 162 HE1 0.52 -0.03 -0.06 -0.04 10.20 10.59 1uddA1 TRP 162 HE3 -0.11 0.15 -0.14 -0.04 7.59 7.45 1uddA1 TRP 162 HZ2 0.82 -0.03 -0.07 -0.04 7.44 8.12 1uddA1 TRP 162 HZ3 -0.30 0.02 -0.10 -0.04 7.13 6.71 1uddA1 TRP 162 HH2 0.32 -0.02 -0.07 -0.04 7.19 7.38 1uddA1 GLY 163 H 0.31 0.65 -0.19 -0.55 8.43 8.65 1uddA1 GLY 163 HA2 -0.13 -0.02 0.38 -0.51 4.01 3.73 1uddA1 GLY 163 HA3 0.07 0.09 0.29 -0.51 4.01 3.96 1uddA1 LYS 164 H 0.02 0.69 -0.04 -0.55 8.42 8.53 1uddA1 LYS 164 HA 0.03 -0.02 0.32 -0.75 4.32 3.90 1uddA1 LYS 164 HB2 -0.01 0.10 0.10 -0.04 1.87 2.02 1uddA1 LYS 164 HB3 0.01 -0.12 0.04 -0.04 1.79 1.68 1uddA1 LYS 164 HG2 0.05 -0.07 0.02 -0.04 1.46 1.42 1uddA1 LYS 164 HG3 0.05 0.49 0.11 -0.04 1.46 2.06 1uddA1 LYS 164 HD2 0.03 -0.08 -0.02 -0.04 1.69 1.57 1uddA1 LYS 164 HD3 0.04 0.02 -0.06 -0.04 1.68 1.63 1uddA1 LYS 164 HE2 0.03 -0.04 -0.08 -0.04 2.99 2.86 1uddA1 LYS 164 HE3 0.04 0.05 -0.28 -0.04 2.99 2.77 1uddA1 VAL 165 H -0.31 0.42 -0.49 -0.55 8.24 7.31 1uddA1 VAL 165 HA -0.20 -0.05 0.35 -0.75 4.13 3.47 1uddA1 VAL 165 HB -1.16 0.14 0.08 -0.04 2.12 1.13 1uddA1 VAL 165 HG13 -0.39 -0.04 -0.05 -0.04 0.97 0.45 1uddA1 VAL 165 HG23 -0.26 0.05 0.04 -0.04 0.95 0.73 1uddA1 TYR 166 H -0.53 0.53 -0.14 -0.55 8.29 7.59 1uddA1 TYR 166 HA -0.44 0.01 0.47 -0.75 4.56 3.85 1uddA1 TYR 166 HB2 -0.04 0.10 0.10 -0.04 3.06 3.17 1uddA1 TYR 166 HB3 -0.06 -0.05 -0.02 -0.04 2.98 2.81 1uddA1 TYR 166 HD2 -0.85 0.03 0.01 -0.04 7.15 6.29 1uddA1 TYR 166 HE2 -1.30 -0.02 -0.06 -0.04 6.85 5.43 1uddA1 LEU 167 H 0.05 0.39 -0.33 -0.55 8.37 7.93 1uddA1 LEU 167 HA 0.17 0.14 0.72 -0.75 4.35 4.62 1uddA1 LEU 167 HB2 0.08 0.09 0.04 -0.04 1.64 1.80 1uddA1 LEU 167 HB3 0.09 -0.06 0.06 -0.04 1.64 1.69 1uddA1 LEU 167 HG 0.11 -0.01 -0.07 -0.04 1.64 1.64 1uddA1 LEU 167 HD13 0.14 0.02 -0.28 -0.04 0.93 0.77 1uddA1 LEU 167 HD23 0.17 -0.04 -0.15 -0.04 0.89 0.84 1uddA1 SER 168 H 0.07 0.33 -0.16 -0.55 8.46 8.15 1uddA1 SER 168 HA 0.06 0.07 0.45 -0.75 4.49 4.32 1uddA1 SER 168 HB2 0.06 -0.17 0.15 -0.04 3.95 3.94 1uddA1 SER 168 HB3 0.03 0.15 0.16 -0.04 3.93 4.22 1uddA1 ASN 169 H 0.06 0.17 0.20 -0.55 8.53 8.41 1uddA1 ASN 169 HA 0.07 0.17 0.44 -0.75 4.76 4.68 1uddA1 ASN 169 HB2 0.04 -0.03 0.12 -0.04 2.88 2.97 1uddA1 ASN 169 HB3 0.03 0.01 0.01 -0.04 2.79 2.81 1uddA1 ASN 169 HD21 0.03 0.05 0.03 -0.04 7.03 7.10 1uddA1 ASN 169 HD22 0.03 -0.02 0.05 -0.04 7.74 7.76 1uddA1 GLU 170 H 0.07 0.10 -0.11 -0.55 8.60 8.11 1uddA1 GLU 170 HA 0.03 0.09 0.42 -0.75 4.29 4.08 1uddA1 GLU 170 HB2 0.08 0.02 0.05 -0.04 2.09 2.20 1uddA1 GLU 170 HB3 0.05 0.05 -0.01 -0.04 1.99 2.04 1uddA1 GLU 170 HG2 0.03 0.06 0.02 -0.04 2.34 2.41 1uddA1 GLU 170 HG3 0.03 0.02 0.02 -0.04 2.34 2.37 1uddA1 TYR 171 H 0.20 0.15 -0.27 -0.55 8.29 7.81 1uddA1 TYR 171 HA 0.10 0.03 0.40 -0.75 4.56 4.34 1uddA1 TYR 171 HB2 0.05 0.04 0.10 -0.04 3.06 3.21 1uddA1 TYR 171 HB3 0.11 0.19 0.02 -0.04 2.98 3.26 1uddA1 TYR 171 HD2 0.18 0.08 -0.07 -0.04 7.15 7.30 1uddA1 TYR 171 HE2 0.24 0.00 0.00 -0.04 6.85 7.06 1uddA1 LEU 172 H 0.17 0.51 -0.24 -0.55 8.37 8.26 1uddA1 LEU 172 HA 0.10 0.04 0.41 -0.75 4.35 4.15 1uddA1 LEU 172 HB2 0.09 0.02 0.12 -0.04 1.64 1.82 1uddA1 LEU 172 HB3 0.08 -0.08 -0.01 -0.04 1.64 1.60 1uddA1 LEU 172 HG 0.21 0.24 -0.10 -0.04 1.64 1.95 1uddA1 LEU 172 HD13 0.11 -0.03 -0.06 -0.04 0.93 0.91 1uddA1 LEU 172 HD23 0.23 -0.02 0.02 -0.04 0.89 1.08 1uddA1 ASN 173 H 0.02 0.56 -0.26 -0.55 8.53 8.30 1uddA1 ASN 173 HA -0.03 0.02 0.50 -0.75 4.76 4.51 1uddA1 ASN 173 HB2 -0.00 0.08 0.18 -0.04 2.88 3.10 1uddA1 ASN 173 HB3 -0.02 -0.07 0.02 -0.04 2.79 2.67 1uddA1 ASN 173 HD21 0.01 -0.03 -0.03 -0.04 7.03 6.94 1uddA1 ASN 173 HD22 0.00 -0.04 -0.05 -0.04 7.74 7.61 1uddA1 LEU 174 H -0.08 0.49 -0.25 -0.55 8.37 7.98 1uddA1 LEU 174 HA -0.10 0.00 0.42 -0.75 4.35 3.92 1uddA1 LEU 174 HB2 -0.07 0.00 0.11 -0.04 1.64 1.65 1uddA1 LEU 174 HB3 -0.22 0.19 0.21 -0.04 1.64 1.79 1uddA1 LEU 174 HG -0.20 -0.01 -0.31 -0.04 1.64 1.08 1uddA1 LEU 174 HD13 -0.14 -0.03 0.01 -0.04 0.93 0.74 1uddA1 LEU 174 HD23 0.11 0.00 -0.02 -0.04 0.89 0.93 1uddA1 VAL 175 H -0.22 0.58 -0.08 -0.55 8.24 7.98 1uddA1 VAL 175 HA -0.14 -0.01 0.38 -0.75 4.13 3.60 1uddA1 VAL 175 HB -0.05 0.12 0.07 -0.04 2.12 2.21 1uddA1 VAL 175 HG13 -0.04 -0.03 -0.10 -0.04 0.97 0.76 1uddA1 VAL 175 HG23 -0.10 0.09 -0.01 -0.04 0.95 0.89 1uddA1 GLY 176 H -0.10 0.50 -0.34 -0.55 8.43 7.94 1uddA1 GLY 176 HA2 -0.17 -0.03 0.35 -0.51 4.01 3.65 1uddA1 GLY 176 HA3 -0.09 0.10 0.30 -0.51 4.01 3.81 1uddA1 ARG 177 H -0.11 0.63 -0.13 -0.55 8.46 8.30 1uddA1 ARG 177 HA -0.09 -0.02 0.42 -0.75 4.34 3.90 1uddA1 ARG 177 HB2 -0.10 0.16 0.21 -0.04 1.90 2.13 1uddA1 ARG 177 HB3 -0.10 -0.06 -0.05 -0.04 1.80 1.55 1uddA1 ARG 177 HG2 -0.07 -0.05 0.02 -0.04 1.67 1.53 1uddA1 ARG 177 HG3 -0.07 -0.04 0.04 -0.04 1.67 1.57 1uddA1 ARG 177 HD2 -0.05 -0.06 -0.02 -0.04 3.22 3.05 1uddA1 ARG 177 HD3 -0.06 0.24 -0.03 -0.04 3.22 3.32 1uddA1 LEU 178 H -0.17 0.58 -0.17 -0.55 8.37 8.06 1uddA1 LEU 178 HA -0.14 -0.00 0.46 -0.75 4.35 3.91 1uddA1 LEU 178 HB2 -0.18 0.13 0.16 -0.04 1.64 1.70 1uddA1 LEU 178 HB3 -0.15 -0.06 0.00 -0.04 1.64 1.38 1uddA1 LEU 178 HG -0.31 0.20 0.02 -0.04 1.64 1.50 1uddA1 LEU 178 HD13 -0.88 -0.01 -0.06 -0.04 0.93 -0.06 1uddA1 LEU 178 HD23 -0.26 -0.02 -0.02 -0.04 0.89 0.55 1uddA1 ARG 179 H -0.18 0.65 -0.16 -0.55 8.46 8.22 1uddA1 ARG 179 HA -0.13 -0.03 0.43 -0.75 4.34 3.86 1uddA1 ARG 179 HB2 -0.27 0.21 0.15 -0.04 1.90 1.95 1uddA1 ARG 179 HB3 -0.27 -0.13 0.02 -0.04 1.80 1.37 1uddA1 ARG 179 HG2 -0.37 -0.08 -0.01 -0.04 1.67 1.17 1uddA1 ARG 179 HG3 -0.49 0.19 -0.00 -0.04 1.67 1.32 1uddA1 ARG 179 HD2 -0.78 -0.09 -0.05 -0.04 3.22 2.26 1uddA1 ARG 179 HD3 -2.21 -0.02 -0.05 -0.04 3.22 0.90 1uddA1 LYS 180 H -0.11 0.49 -0.18 -0.55 8.42 8.07 1uddA1 LYS 180 HA -0.07 -0.01 0.40 -0.75 4.32 3.88 1uddA1 LYS 180 HB2 -0.07 0.02 0.07 -0.04 1.87 1.85 1uddA1 LYS 180 HB3 -0.08 0.12 0.17 -0.04 1.79 1.96 1uddA1 LYS 180 HG2 -0.05 0.00 -0.27 -0.04 1.46 1.10 1uddA1 LYS 180 HG3 -0.05 -0.03 0.01 -0.04 1.46 1.34 1uddA1 LYS 180 HD2 -0.05 -0.00 -0.02 -0.04 1.69 1.57 1uddA1 LYS 180 HD3 -0.05 0.00 -0.02 -0.04 1.68 1.57 1uddA1 LYS 180 HE2 -0.04 -0.01 -0.04 -0.04 2.99 2.86 1uddA1 LYS 180 HE3 -0.04 -0.00 -0.02 -0.04 2.99 2.89 1uddA1 ILE 181 H -0.08 0.55 -0.15 -0.55 8.25 8.03 1uddA1 ILE 181 HA -0.05 0.03 0.41 -0.75 4.18 3.82 1uddA1 ILE 181 HB -0.07 0.14 0.17 -0.04 1.89 2.09 1uddA1 ILE 181 HG12 -0.06 -0.06 0.03 -0.04 1.49 1.36 1uddA1 ILE 181 HG13 -0.07 0.13 0.09 -0.04 1.21 1.32 1uddA1 ILE 181 HG23 -0.04 -0.03 -0.14 -0.04 0.93 0.68 1uddA1 ILE 181 HD13 -0.08 -0.02 -0.03 -0.04 0.88 0.71 1uddA1 ILE 182 H -0.04 0.49 -0.12 -0.55 8.25 8.03 1uddA1 ILE 182 HA 0.00 -0.02 0.39 -0.75 4.18 3.79 1uddA1 ILE 182 HB -0.01 0.06 0.14 -0.04 1.89 2.04 1uddA1 ILE 182 HG12 0.03 -0.03 0.04 -0.04 1.49 1.49 1uddA1 ILE 182 HG13 -0.01 0.07 0.05 -0.04 1.21 1.28 1uddA1 ILE 182 HG23 0.05 -0.03 -0.12 -0.04 0.93 0.78 1uddA1 ILE 182 HD13 0.09 -0.02 -0.18 -0.04 0.88 0.73 1uddA1 ASP 183 H -0.04 0.67 -0.17 -0.55 8.40 8.31 1uddA1 ASP 183 HA -0.00 -0.05 0.46 -0.75 4.63 4.29 1uddA1 ASP 183 HB2 -0.05 0.15 0.16 -0.04 2.71 2.93 1uddA1 ASP 183 HB3 -0.03 -0.04 0.11 -0.04 2.70 2.70 1uddA1 SER 184 H -0.02 0.45 -0.31 -0.55 8.46 8.03 1uddA1 SER 184 HA -0.02 0.08 0.66 -0.75 4.49 4.45 1uddA1 SER 184 HB2 -0.02 -0.09 0.17 -0.04 3.95 3.97 1uddA1 SER 184 HB3 -0.03 0.01 0.10 -0.04 3.93 3.97 1uddA1 SER 185 H 0.00 0.27 -0.49 -0.55 8.46 7.69 1uddA1 SER 185 HA 0.00 0.06 0.65 -0.75 4.49 4.45 1uddA1 SER 185 HB2 0.02 -0.24 0.19 -0.04 3.95 3.88 1uddA1 SER 185 HB3 0.01 0.01 0.12 -0.04 3.93 4.03 1uddA1 GLY 186 H 0.02 0.01 0.15 -0.55 8.43 8.06 1uddA1 GLY 186 HA2 0.05 0.05 0.39 -0.51 4.01 3.98 1uddA1 GLY 186 HA3 0.04 -0.05 0.36 -0.51 4.01 3.84 1uddA1 HIS 187 H 0.14 0.08 0.20 -0.55 8.41 8.29 1uddA1 HIS 187 HA 0.01 0.16 0.55 -0.75 4.63 4.60 1uddA1 HIS 187 HB2 -0.01 0.08 0.13 -0.04 3.26 3.43 1uddA1 HIS 187 HB3 0.00 -0.06 0.14 -0.04 3.20 3.24 1uddA1 HIS 187 HD2 -0.00 -0.01 -0.03 -0.04 6.97 6.88 1uddA1 HIS 187 HE1 -0.07 -0.01 0.03 -0.04 7.75 7.66 1uddA1 SER 188 H 0.02 -0.02 -0.11 -0.55 8.46 7.81 1uddA1 SER 188 HA -0.16 0.13 0.65 -0.75 4.49 4.36 1uddA1 SER 188 HB2 -0.03 -0.07 0.16 -0.04 3.95 3.96 1uddA1 SER 188 HB3 -0.03 0.04 0.08 -0.04 3.93 3.98 1uddA1 GLY 189 H -0.02 0.15 0.16 -0.55 8.43 8.17 1uddA1 GLY 189 HA2 -0.01 0.01 0.34 -0.51 4.01 3.85 1uddA1 GLY 189 HA3 0.00 0.14 0.42 -0.51 4.01 4.06 1uddA1 TYR 190 H 0.07 0.13 -0.29 -0.55 8.29 7.65 1uddA1 TYR 190 HA -0.01 0.15 0.31 -0.75 4.56 4.25 1uddA1 TYR 190 HB2 -0.06 0.23 0.06 -0.04 3.06 3.24 1uddA1 TYR 190 HB3 -0.06 -0.06 0.08 -0.04 2.98 2.90 1uddA1 TYR 190 HD2 -0.01 0.02 -0.07 -0.04 7.15 7.05 1uddA1 TYR 190 HE2 -0.03 0.05 -0.08 -0.04 6.85 6.76 1uddA1 ASP 191 H 0.01 0.09 -0.13 -0.55 8.40 7.82 1uddA1 ASP 191 HA -0.21 0.08 0.36 -0.75 4.63 4.11 1uddA1 ASP 191 HB2 -0.02 -0.02 0.04 -0.04 2.71 2.67 1uddA1 ASP 191 HB3 -0.03 0.07 0.01 -0.04 2.70 2.71 1uddA1 ARG 192 H -0.06 0.15 -0.34 -0.55 8.46 7.65 1uddA1 ARG 192 HA -0.02 0.07 0.44 -0.75 4.34 4.07 1uddA1 ARG 192 HB2 0.00 0.03 -0.01 -0.04 1.90 1.88 1uddA1 ARG 192 HB3 -0.01 -0.00 0.08 -0.04 1.80 1.83 1uddA1 ARG 192 HG2 -0.01 -0.16 0.11 -0.04 1.67 1.57 1uddA1 ARG 192 HG3 -0.04 0.30 0.19 -0.04 1.67 2.08 1uddA1 ARG 192 HD2 0.00 -0.04 -0.05 -0.04 3.22 3.09 1uddA1 ARG 192 HD3 -0.00 -0.04 0.03 -0.04 3.22 3.16 1uddA1 LEU 193 H -0.13 0.33 -0.13 -0.55 8.37 7.90 1uddA1 LEU 193 HA 0.02 0.02 0.38 -0.75 4.35 4.02 1uddA1 LEU 193 HB2 -0.18 0.14 0.21 -0.04 1.64 1.77 1uddA1 LEU 193 HB3 -0.08 -0.03 -0.05 -0.04 1.64 1.44 1uddA1 LEU 193 HG 0.06 -0.01 -0.04 -0.04 1.64 1.61 1uddA1 LEU 193 HD13 0.02 -0.02 -0.10 -0.04 0.93 0.80 1uddA1 LEU 193 HD23 0.07 0.01 -0.08 -0.04 0.89 0.85 1uddA1 ARG 194 H -0.49 0.58 -0.14 -0.55 8.46 7.86 1uddA1 ARG 194 HA -0.13 0.02 0.34 -0.75 4.34 3.81 1uddA1 ARG 194 HB2 -0.73 -0.02 0.01 -0.04 1.90 1.11 1uddA1 ARG 194 HB3 -0.26 0.09 0.14 -0.04 1.80 1.74 1uddA1 ARG 194 HG2 -0.02 0.01 -0.26 -0.04 1.67 1.36 1uddA1 ARG 194 HG3 0.01 0.00 -0.02 -0.04 1.67 1.61 1uddA1 ARG 194 HD2 0.05 0.03 -0.02 -0.04 3.22 3.23 1uddA1 ARG 194 HD3 0.16 -0.02 -0.03 -0.04 3.22 3.29 1uddA1 ARG 195 H -0.06 0.52 -0.09 -0.55 8.46 8.28 1uddA1 ARG 195 HA 0.02 0.01 0.39 -0.75 4.34 4.01 1uddA1 ARG 195 HB2 0.03 0.08 0.11 -0.04 1.90 2.08 1uddA1 ARG 195 HB3 0.03 -0.03 0.06 -0.04 1.80 1.81 1uddA1 ARG 195 HG2 -0.01 -0.06 0.05 -0.04 1.67 1.61 1uddA1 ARG 195 HG3 -0.03 0.41 0.17 -0.04 1.67 2.18 1uddA1 ARG 195 HD2 0.01 0.00 0.00 -0.04 3.22 3.20 1uddA1 ARG 195 HD3 0.00 -0.02 -0.00 -0.04 3.22 3.16 1uddA1 ILE 196 H 0.09 0.54 -0.18 -0.55 8.25 8.15 1uddA1 ILE 196 HA 0.29 0.01 0.42 -0.75 4.18 4.15 1uddA1 ILE 196 HB 0.17 0.07 0.14 -0.04 1.89 2.23 1uddA1 ILE 196 HG12 0.18 -0.02 0.01 -0.04 1.49 1.62 1uddA1 ILE 196 HG13 0.11 0.06 0.07 -0.04 1.21 1.41 1uddA1 ILE 196 HG23 0.29 0.04 -0.24 -0.04 0.93 0.98 1uddA1 ILE 196 HD13 0.06 -0.00 -0.08 -0.04 0.88 0.82 1uddA1 PHE 197 H 0.28 0.71 -0.06 -0.55 8.34 8.72 1uddA1 PHE 197 HA 0.23 0.09 0.41 -0.75 4.62 4.61 1uddA1 PHE 197 HB2 0.12 0.05 0.10 -0.04 3.15 3.38 1uddA1 PHE 197 HB3 0.07 0.08 0.08 -0.04 3.06 3.25 1uddA1 PHE 197 HD2 0.15 0.07 -0.11 -0.04 7.28 7.35 1uddA1 PHE 197 HE2 0.07 -0.02 -0.16 -0.04 7.38 7.24 1uddA1 PHE 197 HZ 0.09 -0.01 -0.17 -0.04 7.32 7.19 1uddA1 ILE 198 H 0.19 0.66 -0.11 -0.55 8.25 8.44 1uddA1 ILE 198 HA 0.13 0.01 0.50 -0.75 4.18 4.07 1uddA1 ILE 198 HB 0.05 0.08 0.15 -0.04 1.89 2.12 1uddA1 ILE 198 HG12 0.10 -0.05 0.02 -0.04 1.49 1.53 1uddA1 ILE 198 HG13 0.15 0.07 0.01 -0.04 1.21 1.39 1uddA1 ILE 198 HG23 -0.01 -0.03 -0.10 -0.04 0.93 0.76 1uddA1 ILE 198 HD13 0.04 -0.00 -0.03 -0.04 0.88 0.84 1uddA1 THR 199 H 0.00 0.61 -0.17 -0.55 8.28 8.17 1uddA1 THR 199 HA -0.29 -0.02 0.46 -0.75 4.39 3.79 1uddA1 THR 199 HB -0.20 0.19 0.22 -0.04 4.32 4.48 1uddA1 THR 199 HG23 -0.67 -0.03 -0.08 -0.04 1.22 0.40 1uddA1 GLY 200 H -0.01 0.62 -0.09 -0.55 8.43 8.40 1uddA1 GLY 200 HA2 0.09 0.01 0.40 -0.51 4.01 3.99 1uddA1 GLY 200 HA3 0.19 0.14 0.34 -0.51 4.01 4.16 1uddA1 SER 201 H -0.07 0.48 -0.31 -0.55 8.46 8.01 1uddA1 SER 201 HA -0.08 -0.00 0.43 -0.75 4.49 4.08 1uddA1 SER 201 HB2 0.10 0.12 0.16 -0.04 3.95 4.29 1uddA1 SER 201 HB3 0.25 -0.09 0.01 -0.04 3.93 4.06 1uddA1 LYS 202 H -0.16 0.59 -0.12 -0.55 8.42 8.17 1uddA1 LYS 202 HA -0.13 -0.01 0.48 -0.75 4.32 3.91 1uddA1 LYS 202 HB2 -0.39 0.16 0.21 -0.04 1.87 1.81 1uddA1 LYS 202 HB3 -0.28 -0.08 0.03 -0.04 1.79 1.42 1uddA1 LYS 202 HG2 -0.10 -0.08 0.06 -0.04 1.46 1.29 1uddA1 LYS 202 HG3 -0.12 0.27 0.11 -0.04 1.46 1.68 1uddA1 LYS 202 HD2 -0.21 0.01 0.00 -0.04 1.69 1.46 1uddA1 LYS 202 HD3 -0.16 -0.04 0.01 -0.04 1.68 1.44 1uddA1 LYS 202 HE2 -0.06 -0.03 -0.00 -0.04 2.99 2.85 1uddA1 LYS 202 HE3 -0.07 0.02 -0.03 -0.04 2.99 2.86 1uddA1 PHE 203 H -0.34 0.61 -0.13 -0.55 8.34 7.92 1uddA1 PHE 203 HA -0.31 -0.03 0.40 -0.75 4.62 3.92 1uddA1 PHE 203 HB2 -0.89 0.19 0.17 -0.04 3.15 2.57 1uddA1 PHE 203 HB3 -1.70 -0.05 -0.03 -0.04 3.06 1.24 1uddA1 PHE 203 HD2 -0.44 -0.01 -0.05 -0.04 7.28 6.74 1uddA1 PHE 203 HE2 -0.33 -0.03 -0.07 -0.04 7.38 6.91 1uddA1 PHE 203 HZ -0.02 -0.01 -0.10 -0.04 7.32 7.15 1uddA1 GLU 204 H -0.26 0.50 -0.27 -0.55 8.60 8.02 1uddA1 GLU 204 HA -0.23 0.00 0.38 -0.75 4.29 3.68 1uddA1 GLU 204 HB2 -0.16 0.18 0.17 -0.04 2.09 2.23 1uddA1 GLU 204 HB3 -0.05 -0.04 -0.06 -0.04 1.99 1.80 1uddA1 GLU 204 HG2 -0.02 0.16 -0.05 -0.04 2.34 2.39 1uddA1 GLU 204 HG3 -0.04 0.01 -0.17 -0.04 2.34 2.10 1uddA1 LEU 205 H -0.09 0.51 -0.16 -0.55 8.37 8.08 1uddA1 LEU 205 HA 0.12 0.02 0.44 -0.75 4.35 4.18 1uddA1 LEU 205 HB2 -0.05 0.06 0.11 -0.04 1.64 1.72 1uddA1 LEU 205 HB3 -0.05 0.12 0.19 -0.04 1.64 1.86 1uddA1 LEU 205 HG 0.04 -0.04 -0.14 -0.04 1.64 1.46 1uddA1 LEU 205 HD13 0.08 -0.02 -0.08 -0.04 0.93 0.88 1uddA1 LEU 205 HD23 -0.01 0.01 -0.00 -0.04 0.89 0.85 1uddA1 ALA 206 H -0.06 0.70 -0.10 -0.55 8.40 8.40 1uddA1 ALA 206 HA 0.02 -0.02 0.38 -0.75 4.34 3.96 1uddA1 ALA 206 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 1uddA1 PHE 207 H 0.03 0.62 -0.32 -0.55 8.34 8.12 1uddA1 PHE 207 HA -0.08 -0.07 0.37 -0.75 4.62 4.08 1uddA1 PHE 207 HB2 -0.22 0.18 0.11 -0.04 3.15 3.18 1uddA1 PHE 207 HB3 -0.50 0.10 0.05 -0.04 3.06 2.67 1uddA1 PHE 207 HD2 -0.18 0.02 -0.16 -0.04 7.28 6.92 1uddA1 PHE 207 HE2 0.00 -0.01 -0.07 -0.04 7.38 7.26 1uddA1 PHE 207 HZ 0.06 0.12 -0.13 -0.04 7.32 7.33 1uddA1 TRP 208 H -0.10 0.52 -0.10 -0.55 7.97 7.74 1uddA1 TRP 208 HA -0.33 0.04 0.44 -0.75 4.62 4.01 1uddA1 TRP 208 HB2 -0.63 0.15 0.19 -0.04 3.23 2.90 1uddA1 TRP 208 HB3 -0.67 -0.15 0.04 -0.04 3.23 2.41 1uddA1 TRP 208 HD1 -0.21 -0.01 -0.05 -0.04 7.22 6.91 1uddA1 TRP 208 HE1 -0.21 -0.03 -0.08 -0.04 10.20 9.84 1uddA1 TRP 208 HE3 -0.64 -0.06 -0.04 -0.04 7.59 6.80 1uddA1 TRP 208 HZ2 -0.68 0.01 -0.07 -0.04 7.44 6.66 1uddA1 TRP 208 HZ3 -0.78 -0.00 -0.10 -0.04 7.13 6.21 1uddA1 TRP 208 HH2 0.17 0.02 -0.07 -0.04 7.19 7.26 1uddA1 GLU 209 H -0.04 0.58 -0.16 -0.55 8.60 8.44 1uddA1 GLU 209 HA 0.41 -0.02 0.40 -0.75 4.29 4.32 1uddA1 GLU 209 HB2 0.18 0.06 0.11 -0.04 2.09 2.41 1uddA1 GLU 209 HB3 0.08 0.13 0.18 -0.04 1.99 2.34 1uddA1 GLU 209 HG2 0.13 -0.02 -0.00 -0.04 2.34 2.41 1uddA1 GLU 209 HG3 0.15 -0.01 -0.15 -0.04 2.34 2.30 1uddA1 MET 210 H -0.01 0.61 -0.10 -0.55 8.47 8.42 1uddA1 MET 210 HA 0.05 0.14 0.53 -0.75 4.52 4.48 1uddA1 MET 210 HB2 -0.00 -0.05 0.12 -0.04 2.15 2.18 1uddA1 MET 210 HB3 -0.03 0.00 0.14 -0.04 2.03 2.10 1uddA1 MET 210 HG2 -0.28 -0.15 0.01 -0.04 2.63 2.17 1uddA1 MET 210 HG3 -0.30 0.39 0.15 -0.04 2.56 2.75 1uddA1 MET 210 HE3 -1.02 -0.00 -0.02 -0.04 2.10 1.02 1uddA1 ALA 211 H -0.08 0.44 -0.32 -0.55 8.40 7.89 1uddA1 ALA 211 HA 0.25 0.02 0.47 -0.75 4.34 4.33 1uddA1 ALA 211 HB3 -0.41 0.03 0.11 -0.04 1.41 1.10 1uddA1 TRP 212 H 0.31 0.40 -0.22 -0.55 7.97 7.91 1uddA1 TRP 212 HA 0.41 0.01 0.49 -0.75 4.62 4.78 1uddA1 TRP 212 HB2 0.50 -0.09 0.11 -0.04 3.23 3.71 1uddA1 TRP 212 HB3 0.25 0.17 0.22 -0.04 3.23 3.82 1uddA1 TRP 212 HD1 0.07 0.03 -0.07 -0.04 7.22 7.21 1uddA1 TRP 212 HE1 0.00 -0.00 -0.01 -0.04 10.20 10.14 1uddA1 TRP 212 HE3 0.38 0.00 -0.01 -0.04 7.59 7.92 1uddA1 TRP 212 HZ2 -0.01 0.01 -0.00 -0.04 7.44 7.40 1uddA1 TRP 212 HZ3 -0.08 0.00 -0.10 -0.04 7.13 6.91 1uddA1 TRP 212 HH2 -0.03 0.02 -0.04 -0.04 7.19 7.10 1uddA1 ARG 213 H 0.16 0.46 -0.03 -0.55 8.46 8.50 1uddA1 ARG 213 HA -0.15 0.05 0.52 -0.75 4.34 4.01 1uddA1 ARG 213 HB2 0.02 0.13 0.15 -0.04 1.90 2.16 1uddA1 ARG 213 HB3 -0.03 -0.08 0.03 -0.04 1.80 1.67 1uddA1 ARG 213 HG2 0.09 -0.04 0.02 -0.04 1.67 1.71 1uddA1 ARG 213 HG3 0.22 0.12 0.07 -0.04 1.67 2.04 1uddA1 ARG 213 HD2 0.08 -0.01 -0.05 -0.04 3.22 3.20 1uddA1 ARG 213 HD3 0.04 -0.04 -0.00 -0.04 3.22 3.17 1uddA1 GLY 214 H -0.20 0.31 -0.40 -0.55 8.43 7.59 1uddA1 GLY 214 HA2 -1.66 0.00 0.29 -0.51 4.01 2.12 1uddA1 GLY 214 HA3 -0.68 0.03 0.43 -0.51 4.01 3.28 1uddA1 GLY 215 H -0.13 0.52 -0.10 -0.55 8.43 8.18 1uddA1 GLY 215 HA2 0.09 0.03 0.16 -0.51 4.01 3.78 1uddA1 GLY 215 HA3 -0.05 0.17 0.28 -0.51 4.01 3.90