============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 3 1.000 -0.557 6.919 -2.483 -99.200 -91.000 TRP 5 1.040 5.725 2.335 -2.376 -99.200 -91.000 TRP6 5 1.020 5.202 4.495 -1.478 -99.200 -91.000 HIS 18 0.900 5.150 -13.636 -8.925 -99.200 -91.000 TRP 21 1.040 10.175 -7.869 -1.970 -99.200 -91.000 TRP6 21 1.020 9.925 -5.924 -3.348 -99.200 -91.000 HIS 22 0.900 8.814 -15.145 0.660 -99.200 -91.000 HIS 28 0.900 4.427 -10.852 9.945 -99.200 -91.000 TYR 29 0.840 6.271 -0.720 8.528 -99.200 -91.000 PHE 30 1.000 -0.446 -4.027 3.255 -99.200 -91.000 TYR 46 0.840 -10.050 -8.553 -1.466 -99.200 -91.000 PHE 49 1.000 -3.755 -8.075 0.262 -99.200 -91.000 HIS 64 0.900 -13.936 1.288 -12.854 -99.200 -91.000 TYR 68 0.840 -14.999 -7.980 -6.369 -99.200 -91.000 HIS 77 0.900 -18.060 -1.304 -7.389 -99.200 -91.000 PHE 83 1.000 -10.089 10.814 -1.712 -99.200 -91.000 TYR 85 0.840 -16.836 3.822 5.450 -99.200 -91.000 HIS 89 0.900 -16.256 4.625 9.539 -99.200 -91.000 PHE 103 1.000 0.450 2.322 -4.020 -99.200 -91.000 PHE 106 1.000 -7.403 6.785 -3.647 -99.200 -91.000 PHE 122 1.000 14.602 -7.975 -4.432 -99.200 -91.000 TRP 133 1.040 9.716 10.287 -3.097 -99.200 -91.000 TRP6 133 1.020 8.908 8.772 -1.428 -99.200 -91.000 PHE 136 1.000 3.732 14.091 0.122 -99.200 -91.000 HIS 153 0.900 13.365 -4.990 5.590 -99.200 -91.000 TYR 155 0.840 10.443 -1.581 8.360 -99.200 -91.000 TRP 158 1.040 8.906 9.778 3.291 -99.200 -91.000 TRP6 158 1.020 10.611 11.318 2.611 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ludA12 THR 1 HA 0.17 0.15 0.39 -0.75 4.39 4.34 1ludA12 THR 1 HB 0.42 0.23 0.11 -0.04 4.32 5.03 1ludA12 THR 1 HG23 0.19 -0.02 -0.10 -0.04 1.22 1.25 1ludA12 ALA 2 H 0.17 0.48 0.43 -0.55 8.40 8.93 1ludA12 ALA 2 HA 0.26 0.10 1.23 -0.75 4.34 5.18 1ludA12 ALA 2 HB3 0.18 0.01 0.10 -0.04 1.41 1.65 1ludA12 PHE 3 H 0.42 0.56 0.49 -0.55 8.34 9.25 1ludA12 PHE 3 HA 0.25 0.08 0.90 -0.75 4.62 5.10 1ludA12 PHE 3 HB2 0.22 -0.03 0.17 -0.04 3.15 3.47 1ludA12 PHE 3 HB3 0.16 -0.04 -0.06 -0.04 3.06 3.08 1ludA12 PHE 3 HD2 -0.41 -0.07 -0.46 -0.04 7.28 6.30 1ludA12 PHE 3 HE2 0.07 0.08 -0.11 -0.04 7.38 7.38 1ludA12 PHE 3 HZ 0.23 -0.11 -0.51 -0.04 7.32 6.89 1ludA12 LEU 4 H 0.44 0.25 0.04 -0.55 8.37 8.55 1ludA12 LEU 4 HA 0.31 0.42 1.09 -0.75 4.35 5.42 1ludA12 LEU 4 HB2 0.26 0.01 -0.11 -0.04 1.64 1.76 1ludA12 LEU 4 HB3 0.42 0.13 0.23 -0.04 1.64 2.38 1ludA12 LEU 4 HG 0.59 -0.12 -0.12 -0.04 1.64 1.95 1ludA12 LEU 4 HD13 0.25 0.06 -0.03 -0.04 0.93 1.17 1ludA12 LEU 4 HD23 0.09 0.01 -0.05 -0.04 0.89 0.90 1ludA12 TRP 5 H 0.12 0.42 0.17 -0.55 7.97 8.14 1ludA12 TRP 5 HA 0.16 0.19 0.87 -0.75 4.62 5.08 1ludA12 TRP 5 HB2 0.14 -0.03 -0.04 -0.04 3.23 3.27 1ludA12 TRP 5 HB3 -0.14 -0.03 -0.26 -0.04 3.23 2.76 1ludA12 TRP 5 HD1 0.12 0.05 -0.29 -0.04 7.22 7.06 1ludA12 TRP 5 HE1 0.13 0.05 -0.08 -0.04 10.20 10.26 1ludA12 TRP 5 HE3 -0.16 -0.10 -0.34 -0.04 7.59 6.95 1ludA12 TRP 5 HZ2 0.50 0.04 -0.07 -0.04 7.44 7.87 1ludA12 TRP 5 HZ3 0.01 -0.02 -0.12 -0.04 7.13 6.96 1ludA12 TRP 5 HH2 -0.41 0.00 -0.11 -0.04 7.19 6.63 1ludA12 ALA 6 H 0.26 0.17 0.10 -0.55 8.40 8.38 1ludA12 ALA 6 HA -0.12 -0.01 1.02 -0.75 4.34 4.48 1ludA12 ALA 6 HB3 0.10 -0.01 0.11 -0.04 1.41 1.57 1ludA12 GLN 7 H -0.17 0.17 0.21 -0.55 8.47 8.13 1ludA12 GLN 7 HA 0.40 0.34 0.94 -0.75 4.36 5.28 1ludA12 GLN 7 HB2 0.30 -0.22 0.00 -0.04 2.15 2.20 1ludA12 GLN 7 HB3 0.67 -0.10 -0.08 -0.04 2.02 2.46 1ludA12 GLN 7 HG2 0.24 -0.06 0.00 -0.04 2.40 2.53 1ludA12 GLN 7 HG3 -0.01 0.13 0.09 -0.04 2.39 2.55 1ludA12 GLN 7 HE21 0.28 0.05 -0.05 -0.04 6.97 7.21 1ludA12 GLN 7 HE22 0.82 -0.06 -0.05 -0.04 7.69 8.36 1ludA12 ASP 8 H 0.16 0.06 0.25 -0.55 8.40 8.33 1ludA12 ASP 8 HA -0.20 0.04 0.69 -0.75 4.63 4.40 1ludA12 ASP 8 HB2 0.07 0.23 0.28 -0.04 2.71 3.25 1ludA12 ASP 8 HB3 0.09 0.04 0.10 -0.04 2.70 2.90 1ludA12 ARG 9 H -0.04 0.39 0.20 -0.55 8.46 8.46 1ludA12 ARG 9 HA -0.05 0.09 0.40 -0.75 4.34 4.02 1ludA12 ARG 9 HB2 -0.04 -0.04 0.02 -0.04 1.90 1.80 1ludA12 ARG 9 HB3 -0.06 0.20 0.16 -0.04 1.80 2.05 1ludA12 ARG 9 HG2 -0.07 0.18 -0.15 -0.04 1.67 1.60 1ludA12 ARG 9 HG3 -0.02 -0.35 0.19 -0.04 1.67 1.44 1ludA12 ARG 9 HD2 -0.01 -0.12 -0.06 -0.04 3.22 2.98 1ludA12 ARG 9 HD3 -0.03 0.04 -0.22 -0.04 3.22 2.97 1ludA12 ASP 10 H 0.03 0.00 -0.11 -0.55 8.40 7.78 1ludA12 ASP 10 HA 0.02 0.14 0.46 -0.75 4.63 4.50 1ludA12 ASP 10 HB2 0.07 -0.10 0.09 -0.04 2.71 2.73 1ludA12 ASP 10 HB3 0.07 0.03 -0.11 -0.04 2.70 2.65 1ludA12 GLY 11 H 0.11 -0.14 -0.36 -0.55 8.43 7.49 1ludA12 GLY 11 HA2 0.19 0.12 0.19 -0.51 4.01 4.00 1ludA12 GLY 11 HA3 0.15 0.24 0.85 -0.51 4.01 4.74 1ludA12 LEU 12 H 0.23 -0.14 0.14 -0.55 8.37 8.06 1ludA12 LEU 12 HA 0.20 0.15 0.63 -0.75 4.35 4.56 1ludA12 LEU 12 HB2 0.25 0.09 -0.04 -0.04 1.64 1.89 1ludA12 LEU 12 HB3 0.50 -0.07 0.00 -0.04 1.64 2.03 1ludA12 LEU 12 HG 0.18 -0.02 -0.21 -0.04 1.64 1.54 1ludA12 LEU 12 HD13 0.10 0.03 -0.13 -0.04 0.93 0.88 1ludA12 LEU 12 HD23 0.24 0.02 -0.48 -0.04 0.89 0.63 1ludA12 ILE 13 H 0.16 0.26 0.16 -0.55 8.25 8.28 1ludA12 ILE 13 HA 0.48 0.29 0.88 -0.75 4.18 5.08 1ludA12 ILE 13 HB 0.18 0.00 -0.07 -0.04 1.89 1.96 1ludA12 ILE 13 HG12 0.12 -0.08 -0.34 -0.04 1.49 1.15 1ludA12 ILE 13 HG13 0.09 0.24 0.14 -0.04 1.21 1.64 1ludA12 ILE 13 HG23 0.40 0.04 -0.20 -0.04 0.93 1.13 1ludA12 ILE 13 HD13 0.06 0.02 -0.18 -0.04 0.88 0.74 1ludA12 GLY 14 H -0.02 0.25 0.19 -0.55 8.43 8.30 1ludA12 GLY 14 HA2 -0.40 0.13 0.68 -0.51 4.01 3.92 1ludA12 GLY 14 HA3 -0.22 0.07 0.20 -0.51 4.01 3.55 1ludA12 LYS 15 H -0.30 0.43 -0.03 -0.55 8.42 7.97 1ludA12 LYS 15 HA -0.13 -0.03 1.02 -0.75 4.32 4.43 1ludA12 LYS 15 HB2 -0.08 -0.07 0.03 -0.04 1.87 1.71 1ludA12 LYS 15 HB3 -0.14 0.21 0.10 -0.04 1.79 1.92 1ludA12 LYS 15 HG2 -0.09 -0.02 0.04 -0.04 1.46 1.34 1ludA12 LYS 15 HG3 -0.03 -0.33 0.15 -0.04 1.46 1.21 1ludA12 LYS 15 HD2 -0.01 0.11 0.01 -0.04 1.69 1.77 1ludA12 LYS 15 HD3 -0.05 0.08 -0.15 -0.04 1.68 1.52 1ludA12 LYS 15 HE2 0.00 0.05 -0.06 -0.04 2.99 2.94 1ludA12 LYS 15 HE3 -0.01 -0.07 -0.09 -0.04 2.99 2.78 1ludA12 ASP 16 H -0.15 0.05 0.10 -0.55 8.40 7.86 1ludA12 ASP 16 HA -0.14 -0.02 0.32 -0.75 4.63 4.03 1ludA12 ASP 16 HB2 -0.32 0.21 -0.25 -0.04 2.71 2.31 1ludA12 ASP 16 HB3 -0.15 0.02 0.24 -0.04 2.70 2.77 1ludA12 GLY 17 H -0.19 -0.04 -0.26 -0.55 8.43 7.39 1ludA12 GLY 17 HA2 -0.14 -0.08 0.25 -0.51 4.01 3.52 1ludA12 GLY 17 HA3 -0.13 0.13 0.46 -0.51 4.01 3.95 1ludA12 HIS 18 H -0.30 0.40 0.21 -0.55 8.41 8.17 1ludA12 HIS 18 HA -0.17 -0.03 0.46 -0.75 4.63 4.13 1ludA12 HIS 18 HB2 -0.13 0.03 0.07 -0.04 3.26 3.20 1ludA12 HIS 18 HB3 -0.10 -0.03 0.16 -0.04 3.20 3.19 1ludA12 HIS 18 HD2 -0.06 -0.04 0.17 -0.04 6.97 6.99 1ludA12 HIS 18 HE1 -0.07 -0.10 0.03 -0.04 7.75 7.56 1ludA12 LEU 19 H -0.22 0.05 0.20 -0.55 8.37 7.85 1ludA12 LEU 19 HA -0.54 -0.08 0.46 -0.75 4.35 3.43 1ludA12 LEU 19 HB2 -0.47 0.01 0.13 -0.04 1.64 1.27 1ludA12 LEU 19 HB3 -1.33 -0.13 0.09 -0.04 1.64 0.24 1ludA12 LEU 19 HG -0.42 -0.02 0.14 -0.04 1.64 1.30 1ludA12 LEU 19 HD13 -0.25 -0.01 0.05 -0.04 0.93 0.68 1ludA12 LEU 19 HD23 -0.78 -0.01 0.16 -0.04 0.89 0.21 1ludA12 PRO 20 HA -0.12 0.18 0.57 -0.51 4.44 4.57 1ludA12 PRO 20 HB2 0.03 -0.06 -0.07 -0.04 2.28 2.14 1ludA12 PRO 20 HB3 -0.05 0.15 0.09 -0.04 2.02 2.17 1ludA12 PRO 20 HG2 -0.44 -0.01 -0.11 -0.04 2.03 1.43 1ludA12 PRO 20 HG3 -0.30 -0.08 -0.17 -0.04 2.03 1.44 1ludA12 PRO 20 HD2 -2.62 0.02 0.21 -0.04 3.68 1.25 1ludA12 PRO 20 HD3 -0.95 0.13 0.30 -0.04 3.65 3.09 1ludA12 TRP 21 H -1.44 0.06 -0.06 -0.55 7.97 5.99 1ludA12 TRP 21 HA -0.32 0.24 0.78 -0.75 4.62 4.57 1ludA12 TRP 21 HB2 -0.58 -0.15 0.05 -0.04 3.23 2.52 1ludA12 TRP 21 HB3 -2.71 0.00 -0.10 -0.04 3.23 0.39 1ludA12 TRP 21 HD1 -0.24 -0.17 -0.30 -0.04 7.22 6.47 1ludA12 TRP 21 HE1 -0.19 -0.01 -0.02 -0.04 10.20 9.94 1ludA12 TRP 21 HE3 -0.87 -0.07 -0.12 -0.04 7.59 6.49 1ludA12 TRP 21 HZ2 -0.06 0.09 0.17 -0.04 7.44 7.59 1ludA12 TRP 21 HZ3 0.05 -0.18 -0.16 -0.04 7.13 6.80 1ludA12 TRP 21 HH2 0.04 0.11 0.10 -0.04 7.19 7.40 1ludA12 HIS 22 H 0.32 0.14 -0.05 -0.55 8.41 8.26 1ludA12 HIS 22 HA 0.04 0.14 0.62 -0.75 4.63 4.68 1ludA12 HIS 22 HB2 0.02 0.10 -0.27 -0.04 3.26 3.07 1ludA12 HIS 22 HB3 0.06 -0.05 0.14 -0.04 3.20 3.31 1ludA12 HIS 22 HD2 0.03 -0.05 -0.05 -0.04 6.97 6.86 1ludA12 HIS 22 HE1 -0.03 0.03 -0.02 -0.04 7.75 7.68 1ludA12 LEU 23 H 0.07 0.23 -0.02 -0.55 8.37 8.10 1ludA12 LEU 23 HA -0.04 0.26 0.99 -0.75 4.35 4.81 1ludA12 LEU 23 HB2 -0.18 0.03 -0.08 -0.04 1.64 1.37 1ludA12 LEU 23 HB3 -0.08 -0.03 0.16 -0.04 1.64 1.64 1ludA12 LEU 23 HG -0.18 -0.31 -0.08 -0.04 1.64 1.03 1ludA12 LEU 23 HD13 -0.14 0.05 0.08 -0.04 0.93 0.89 1ludA12 LEU 23 HD23 -1.12 0.06 -0.10 -0.04 0.89 -0.31 1ludA12 PRO 24 HA -0.18 0.12 0.46 -0.51 4.44 4.33 1ludA12 PRO 24 HB2 0.08 0.07 -0.03 -0.04 2.28 2.35 1ludA12 PRO 24 HB3 -0.02 0.09 0.08 -0.04 2.02 2.13 1ludA12 PRO 24 HG2 0.07 0.06 0.08 -0.04 2.03 2.20 1ludA12 PRO 24 HG3 0.05 0.10 0.04 -0.04 2.03 2.18 1ludA12 PRO 24 HD2 0.02 0.07 0.24 -0.04 3.68 3.98 1ludA12 PRO 24 HD3 -0.03 0.31 0.02 -0.04 3.65 3.91 1ludA12 ASP 25 H 0.05 0.18 -0.07 -0.55 8.40 8.01 1ludA12 ASP 25 HA 0.27 0.11 0.39 -0.75 4.63 4.65 1ludA12 ASP 25 HB2 0.17 -0.02 0.08 -0.04 2.71 2.91 1ludA12 ASP 25 HB3 0.31 0.07 -0.11 -0.04 2.70 2.92 1ludA12 ASP 26 H -0.00 0.07 -0.61 -0.55 8.40 7.30 1ludA12 ASP 26 HA 0.28 0.13 0.45 -0.75 4.63 4.73 1ludA12 ASP 26 HB2 -0.15 0.02 -0.01 -0.04 2.71 2.52 1ludA12 ASP 26 HB3 0.01 0.15 0.12 -0.04 2.70 2.93 1ludA12 LEU 27 H -0.02 0.30 -0.06 -0.55 8.37 8.05 1ludA12 LEU 27 HA 0.13 0.06 0.38 -0.75 4.35 4.15 1ludA12 LEU 27 HB2 -0.26 0.08 0.19 -0.04 1.64 1.61 1ludA12 LEU 27 HB3 -0.07 0.03 0.02 -0.04 1.64 1.58 1ludA12 LEU 27 HG -0.07 0.01 0.12 -0.04 1.64 1.66 1ludA12 LEU 27 HD13 -0.16 -0.01 0.01 -0.04 0.93 0.73 1ludA12 LEU 27 HD23 -0.08 0.01 0.04 -0.04 0.89 0.82 1ludA12 HIS 28 H -0.16 0.40 -0.25 -0.55 8.41 7.85 1ludA12 HIS 28 HA 0.09 0.04 0.36 -0.75 4.63 4.37 1ludA12 HIS 28 HB2 0.12 0.08 0.06 -0.04 3.26 3.48 1ludA12 HIS 28 HB3 0.07 0.01 -0.00 -0.04 3.20 3.23 1ludA12 HIS 28 HD2 0.07 -0.07 -0.12 -0.04 6.97 6.80 1ludA12 HIS 28 HE1 0.05 0.01 -0.02 -0.04 7.75 7.74 1ludA12 TYR 29 H 0.33 0.27 -0.46 -0.55 8.29 7.88 1ludA12 TYR 29 HA 0.03 0.01 0.37 -0.75 4.56 4.21 1ludA12 TYR 29 HB2 0.10 0.06 0.12 -0.04 3.06 3.30 1ludA12 TYR 29 HB3 0.22 0.11 0.10 -0.04 2.98 3.37 1ludA12 TYR 29 HD2 -0.04 0.00 -0.13 -0.04 7.15 6.93 1ludA12 TYR 29 HE2 -0.06 0.01 -0.13 -0.04 6.85 6.63 1ludA12 PHE 30 H 0.35 0.50 -0.30 -0.55 8.34 8.33 1ludA12 PHE 30 HA 0.05 0.04 0.38 -0.75 4.62 4.34 1ludA12 PHE 30 HB2 0.15 -0.07 0.03 -0.04 3.15 3.22 1ludA12 PHE 30 HB3 0.10 0.12 0.21 -0.04 3.06 3.45 1ludA12 PHE 30 HD2 0.16 -0.00 -0.04 -0.04 7.28 7.35 1ludA12 PHE 30 HE2 0.37 0.02 -0.01 -0.04 7.38 7.73 1ludA12 PHE 30 HZ 0.28 -0.06 -0.07 -0.04 7.32 7.43 1ludA12 ARG 31 H 0.16 0.63 -0.00 -0.55 8.46 8.69 1ludA12 ARG 31 HA -0.25 0.05 0.34 -0.75 4.34 3.73 1ludA12 ARG 31 HB2 0.14 0.03 0.10 -0.04 1.90 2.12 1ludA12 ARG 31 HB3 0.07 0.02 -0.03 -0.04 1.80 1.81 1ludA12 ARG 31 HG2 0.01 0.03 -0.05 -0.04 1.67 1.63 1ludA12 ARG 31 HG3 0.01 -0.00 0.01 -0.04 1.67 1.65 1ludA12 ARG 31 HD2 0.13 0.00 -0.02 -0.04 3.22 3.29 1ludA12 ARG 31 HD3 0.15 -0.04 -0.04 -0.04 3.22 3.25 1ludA12 ALA 32 H -0.03 0.62 -0.23 -0.55 8.40 8.22 1ludA12 ALA 32 HA -0.07 0.03 0.44 -0.75 4.34 3.99 1ludA12 ALA 32 HB3 -0.07 0.06 0.04 -0.04 1.41 1.39 1ludA12 GLN 33 H -0.28 0.53 -0.25 -0.55 8.47 7.92 1ludA12 GLN 33 HA -0.21 -0.01 0.39 -0.75 4.36 3.77 1ludA12 GLN 33 HB2 -0.26 0.13 0.13 -0.04 2.15 2.12 1ludA12 GLN 33 HB3 -0.15 -0.08 0.04 -0.04 2.02 1.79 1ludA12 GLN 33 HG2 -1.12 0.03 0.07 -0.04 2.40 1.34 1ludA12 GLN 33 HG3 -0.97 -0.10 -0.05 -0.04 2.39 1.22 1ludA12 GLN 33 HE21 -0.08 -0.03 -0.05 -0.04 6.97 6.76 1ludA12 GLN 33 HE22 -0.44 -0.03 -0.07 -0.04 7.69 7.10 1ludA12 THR 34 H -0.23 0.23 -0.90 -0.55 8.28 6.84 1ludA12 THR 34 HA -0.11 0.14 0.73 -0.75 4.39 4.40 1ludA12 THR 34 HB -0.20 -0.06 0.07 -0.04 4.32 4.08 1ludA12 THR 34 HG23 -0.29 -0.02 -0.29 -0.04 1.22 0.59 1ludA12 VAL 35 H -0.10 0.34 -0.27 -0.55 8.24 7.66 1ludA12 VAL 35 HA -0.06 0.06 0.68 -0.75 4.13 4.06 1ludA12 VAL 35 HB -0.03 -0.03 0.05 -0.04 2.12 2.06 1ludA12 VAL 35 HG13 -0.05 0.07 0.08 -0.04 0.97 1.03 1ludA12 VAL 35 HG23 -0.05 0.02 0.12 -0.04 0.95 1.00 1ludA12 GLY 36 H -0.03 0.19 0.34 -0.55 8.43 8.38 1ludA12 GLY 36 HA2 -0.00 -0.06 0.38 -0.51 4.01 3.82 1ludA12 GLY 36 HA3 -0.01 0.09 0.54 -0.51 4.01 4.12 1ludA12 LYS 37 H -0.04 0.25 -0.41 -0.55 8.42 7.67 1ludA12 LYS 37 HA 0.00 0.13 0.89 -0.75 4.32 4.59 1ludA12 LYS 37 HB2 -0.04 0.02 -0.22 -0.04 1.87 1.59 1ludA12 LYS 37 HB3 -0.01 -0.05 -0.10 -0.04 1.79 1.59 1ludA12 LYS 37 HG2 0.01 0.04 -0.15 -0.04 1.46 1.31 1ludA12 LYS 37 HG3 -0.01 0.15 -0.38 -0.04 1.46 1.17 1ludA12 LYS 37 HD2 0.01 0.05 -0.11 -0.04 1.69 1.60 1ludA12 LYS 37 HD3 0.03 -0.14 -0.10 -0.04 1.68 1.43 1ludA12 LYS 37 HE2 0.02 -0.06 -0.07 -0.04 2.99 2.84 1ludA12 LYS 37 HE3 0.01 0.03 -0.09 -0.04 2.99 2.89 1ludA12 ILE 38 H -0.00 0.29 0.07 -0.55 8.25 8.06 1ludA12 ILE 38 HA -0.05 0.12 0.51 -0.75 4.18 4.00 1ludA12 ILE 38 HB -0.02 0.01 0.38 -0.04 1.89 2.22 1ludA12 ILE 38 HG12 0.00 -0.08 -0.10 -0.04 1.49 1.28 1ludA12 ILE 38 HG13 0.01 0.02 -0.04 -0.04 1.21 1.15 1ludA12 ILE 38 HG23 -0.09 -0.05 -0.16 -0.04 0.93 0.59 1ludA12 ILE 38 HD13 0.11 -0.01 -0.13 -0.04 0.88 0.81 1ludA12 MET 39 H -0.08 0.30 0.35 -0.55 8.47 8.49 1ludA12 MET 39 HA -0.04 0.36 0.91 -0.75 4.52 5.00 1ludA12 MET 39 HB2 -0.08 0.17 0.03 -0.04 2.15 2.22 1ludA12 MET 39 HB3 -0.07 -0.16 0.26 -0.04 2.03 2.03 1ludA12 MET 39 HG2 0.10 -0.09 -0.37 -0.04 2.63 2.24 1ludA12 MET 39 HG3 0.08 0.08 -0.14 -0.04 2.56 2.54 1ludA12 MET 39 HE3 -0.13 -0.05 -0.07 -0.04 2.10 1.81 1ludA12 VAL 40 H -0.10 0.81 0.40 -0.55 8.24 8.80 1ludA12 VAL 40 HA -0.17 0.28 0.80 -0.75 4.13 4.29 1ludA12 VAL 40 HB -0.37 -0.14 0.22 -0.04 2.12 1.79 1ludA12 VAL 40 HG13 -0.28 -0.02 -0.15 -0.04 0.97 0.48 1ludA12 VAL 40 HG23 -0.31 0.06 -0.15 -0.04 0.95 0.51 1ludA12 VAL 41 H -0.13 0.62 0.35 -0.55 8.24 8.53 1ludA12 VAL 41 HA -0.05 0.35 0.92 -0.75 4.13 4.60 1ludA12 VAL 41 HB 0.22 -0.12 -0.10 -0.04 2.12 2.09 1ludA12 VAL 41 HG13 0.27 0.02 -0.31 -0.04 0.97 0.91 1ludA12 VAL 41 HG23 0.02 0.02 0.00 -0.04 0.95 0.95 1ludA12 GLY 42 H -0.09 0.38 0.47 -0.55 8.43 8.63 1ludA12 GLY 42 HA2 -0.10 0.18 0.60 -0.51 4.01 4.19 1ludA12 GLY 42 HA3 -0.07 -0.11 0.49 -0.51 4.01 3.81 1ludA12 ARG 43 H -0.09 0.48 0.35 -0.55 8.46 8.64 1ludA12 ARG 43 HA 0.03 0.12 0.33 -0.75 4.34 4.07 1ludA12 ARG 43 HB2 -0.23 0.06 0.16 -0.04 1.90 1.85 1ludA12 ARG 43 HB3 -0.04 -0.06 0.13 -0.04 1.80 1.79 1ludA12 ARG 43 HG2 0.17 0.06 0.10 -0.04 1.67 1.96 1ludA12 ARG 43 HG3 -0.02 -0.02 0.02 -0.04 1.67 1.60 1ludA12 ARG 43 HD2 0.08 0.01 -0.43 -0.04 3.22 2.84 1ludA12 ARG 43 HD3 0.15 0.06 -0.05 -0.04 3.22 3.34 1ludA12 ARG 44 H 0.00 -0.09 -0.58 -0.55 8.46 7.24 1ludA12 ARG 44 HA 0.04 0.21 0.53 -0.75 4.34 4.37 1ludA12 ARG 44 HB2 -0.02 -0.17 0.11 -0.04 1.90 1.78 1ludA12 ARG 44 HB3 -0.02 0.07 -0.01 -0.04 1.80 1.80 1ludA12 ARG 44 HG2 0.01 -0.03 -0.07 -0.04 1.67 1.53 1ludA12 ARG 44 HG3 -0.01 -0.03 0.02 -0.04 1.67 1.61 1ludA12 ARG 44 HD2 -0.02 -0.01 -0.01 -0.04 3.22 3.14 1ludA12 ARG 44 HD3 0.01 0.08 -0.01 -0.04 3.22 3.26 1ludA12 THR 45 H 0.02 -0.03 -0.02 -0.55 8.28 7.70 1ludA12 THR 45 HA -0.02 0.14 0.42 -0.75 4.39 4.18 1ludA12 THR 45 HB 0.11 0.04 -0.00 -0.04 4.32 4.43 1ludA12 THR 45 HG23 -0.06 0.04 -0.07 -0.04 1.22 1.09 1ludA12 TYR 46 H 0.23 0.61 -0.15 -0.55 8.29 8.43 1ludA12 TYR 46 HA 0.28 0.07 0.27 -0.75 4.56 4.43 1ludA12 TYR 46 HB2 -0.01 0.02 -0.10 -0.04 3.06 2.92 1ludA12 TYR 46 HB3 0.04 -0.04 -0.10 -0.04 2.98 2.84 1ludA12 TYR 46 HD2 -0.07 -0.01 -0.17 -0.04 7.15 6.86 1ludA12 TYR 46 HE2 -0.06 -0.01 -0.11 -0.04 6.85 6.63 1ludA12 GLU 47 H 0.18 0.14 -0.70 -0.55 8.60 7.66 1ludA12 GLU 47 HA 0.02 0.08 0.44 -0.75 4.29 4.08 1ludA12 GLU 47 HB2 0.09 0.12 0.20 -0.04 2.09 2.46 1ludA12 GLU 47 HB3 0.06 -0.05 0.06 -0.04 1.99 2.01 1ludA12 GLU 47 HG2 0.19 -0.00 -0.00 -0.04 2.34 2.49 1ludA12 GLU 47 HG3 0.24 0.08 0.10 -0.04 2.34 2.71 1ludA12 SER 48 H 0.06 0.19 -0.58 -0.55 8.46 7.58 1ludA12 SER 48 HA -0.02 0.11 0.71 -0.75 4.49 4.54 1ludA12 SER 48 HB2 -0.08 -0.08 -0.02 -0.04 3.95 3.73 1ludA12 SER 48 HB3 -0.04 -0.07 0.02 -0.04 3.93 3.80 1ludA12 PHE 49 H 0.15 0.23 -0.20 -0.55 8.34 7.96 1ludA12 PHE 49 HA -0.07 -0.07 0.28 -0.75 4.62 4.01 1ludA12 PHE 49 HB2 -0.26 0.21 0.03 -0.04 3.15 3.09 1ludA12 PHE 49 HB3 -0.14 -0.01 -0.35 -0.04 3.06 2.52 1ludA12 PHE 49 HD2 0.00 0.05 -0.19 -0.04 7.28 7.10 1ludA12 PHE 49 HE2 0.19 -0.06 -0.12 -0.04 7.38 7.34 1ludA12 PHE 49 HZ 0.36 0.01 -0.08 -0.04 7.32 7.57 1ludA12 PRO 50 HA 0.01 0.14 0.51 -0.51 4.44 4.59 1ludA12 PRO 50 HB2 0.03 0.01 0.02 -0.04 2.28 2.31 1ludA12 PRO 50 HB3 -0.01 0.01 0.09 -0.04 2.02 2.08 1ludA12 PRO 50 HG2 0.04 0.00 0.11 -0.04 2.03 2.14 1ludA12 PRO 50 HG3 -0.07 0.01 0.08 -0.04 2.03 2.01 1ludA12 PRO 50 HD2 0.28 0.11 0.15 -0.04 3.68 4.18 1ludA12 PRO 50 HD3 -0.26 0.09 0.18 -0.04 3.65 3.62 1ludA12 LYS 51 H 0.15 0.11 0.04 -0.55 8.42 8.17 1ludA12 LYS 51 HA 0.03 0.20 0.87 -0.75 4.32 4.67 1ludA12 LYS 51 HB2 0.10 -0.06 0.09 -0.04 1.87 1.96 1ludA12 LYS 51 HB3 0.05 0.07 -0.06 -0.04 1.79 1.81 1ludA12 LYS 51 HG2 0.04 0.02 -0.05 -0.04 1.46 1.43 1ludA12 LYS 51 HG3 0.04 0.01 -0.38 -0.04 1.46 1.10 1ludA12 LYS 51 HD2 0.07 0.01 -0.03 -0.04 1.69 1.70 1ludA12 LYS 51 HD3 0.05 -0.01 -0.05 -0.04 1.68 1.63 1ludA12 LYS 51 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.95 1ludA12 LYS 51 HE3 0.08 -0.09 0.02 -0.04 2.99 2.96 1ludA12 ARG 52 H -0.01 0.28 0.04 -0.55 8.46 8.21 1ludA12 ARG 52 HA -0.06 0.01 0.53 -0.75 4.34 4.06 1ludA12 ARG 52 HB2 -0.25 -0.01 -0.15 -0.04 1.90 1.45 1ludA12 ARG 52 HB3 -0.37 -0.01 -0.10 -0.04 1.80 1.27 1ludA12 ARG 52 HG2 -0.07 -0.12 -0.74 -0.04 1.67 0.70 1ludA12 ARG 52 HG3 -0.15 0.00 -0.12 -0.04 1.67 1.37 1ludA12 ARG 52 HD2 -0.64 -0.09 -0.11 -0.04 3.22 2.33 1ludA12 ARG 52 HD3 -0.18 0.18 -0.23 -0.04 3.22 2.95 1ludA12 PRO 53 HA -0.00 0.04 0.28 -0.51 4.44 4.25 1ludA12 PRO 53 HB2 0.00 0.19 -0.04 -0.04 2.28 2.39 1ludA12 PRO 53 HB3 0.06 -0.03 -0.04 -0.04 2.02 1.97 1ludA12 PRO 53 HG2 0.01 0.04 -0.03 -0.04 2.03 2.00 1ludA12 PRO 53 HG3 0.04 -0.00 -0.09 -0.04 2.03 1.94 1ludA12 PRO 53 HD2 0.01 0.04 0.13 -0.04 3.68 3.81 1ludA12 PRO 53 HD3 0.03 0.15 0.33 -0.04 3.65 4.12 1ludA12 LEU 54 H -0.03 0.08 0.08 -0.55 8.37 7.95 1ludA12 LEU 54 HA 0.01 0.12 0.52 -0.75 4.35 4.25 1ludA12 LEU 54 HB2 -0.04 -0.00 0.03 -0.04 1.64 1.58 1ludA12 LEU 54 HB3 -0.01 0.08 -0.01 -0.04 1.64 1.66 1ludA12 LEU 54 HG -0.07 -0.12 0.02 -0.04 1.64 1.43 1ludA12 LEU 54 HD13 -0.04 0.00 -0.05 -0.04 0.93 0.81 1ludA12 LEU 54 HD23 0.10 0.03 -0.04 -0.04 0.89 0.94 1ludA12 PRO 55 HA 0.00 0.02 0.39 -0.51 4.44 4.35 1ludA12 PRO 55 HB2 0.01 0.03 -0.06 -0.04 2.28 2.21 1ludA12 PRO 55 HB3 0.01 0.01 0.07 -0.04 2.02 2.07 1ludA12 PRO 55 HG2 0.02 0.01 0.05 -0.04 2.03 2.07 1ludA12 PRO 55 HG3 0.02 0.04 0.05 -0.04 2.03 2.10 1ludA12 PRO 55 HD2 0.02 0.07 0.16 -0.04 3.68 3.90 1ludA12 PRO 55 HD3 0.02 0.22 0.20 -0.04 3.65 4.06 1ludA12 GLU 56 H 0.00 0.11 0.16 -0.55 8.60 8.32 1ludA12 GLU 56 HA -0.00 -0.01 0.32 -0.75 4.29 3.84 1ludA12 GLU 56 HB2 -0.00 0.01 -0.40 -0.04 2.09 1.66 1ludA12 GLU 56 HB3 -0.00 0.01 0.23 -0.04 1.99 2.19 1ludA12 GLU 56 HG2 0.00 0.01 0.08 -0.04 2.34 2.39 1ludA12 GLU 56 HG3 0.00 -0.04 0.01 -0.04 2.34 2.27 1ludA12 ARG 57 H -0.01 0.24 -0.42 -0.55 8.46 7.72 1ludA12 ARG 57 HA -0.03 -0.03 0.89 -0.75 4.34 4.42 1ludA12 ARG 57 HB2 -0.03 -0.05 -0.31 -0.04 1.90 1.47 1ludA12 ARG 57 HB3 -0.05 0.03 -0.09 -0.04 1.80 1.64 1ludA12 ARG 57 HG2 -0.06 0.17 0.02 -0.04 1.67 1.76 1ludA12 ARG 57 HG3 -0.03 0.06 0.10 -0.04 1.67 1.75 1ludA12 ARG 57 HD2 -0.01 -0.02 -0.23 -0.04 3.22 2.92 1ludA12 ARG 57 HD3 -0.03 -0.05 -0.09 -0.04 3.22 3.00 1ludA12 THR 58 H -0.03 0.14 0.12 -0.55 8.28 7.96 1ludA12 THR 58 HA -0.04 0.08 0.72 -0.75 4.39 4.40 1ludA12 THR 58 HB -0.03 0.09 -0.10 -0.04 4.32 4.24 1ludA12 THR 58 HG23 -0.04 -0.02 -0.06 -0.04 1.22 1.05 1ludA12 ASN 59 H -0.07 0.20 0.33 -0.55 8.53 8.44 1ludA12 ASN 59 HA -0.10 0.07 1.11 -0.75 4.76 5.09 1ludA12 ASN 59 HB2 -0.09 -0.07 0.06 -0.04 2.88 2.75 1ludA12 ASN 59 HB3 -0.10 0.05 0.10 -0.04 2.79 2.79 1ludA12 ASN 59 HD21 -0.08 0.30 -0.66 -0.04 7.03 6.55 1ludA12 ASN 59 HD22 -0.07 0.02 -0.39 -0.04 7.74 7.26 1ludA12 VAL 60 H -0.14 0.91 0.36 -0.55 8.24 8.81 1ludA12 VAL 60 HA -0.23 0.16 0.89 -0.75 4.13 4.20 1ludA12 VAL 60 HB -0.18 -0.01 -0.10 -0.04 2.12 1.79 1ludA12 VAL 60 HG13 -0.23 -0.04 -0.22 -0.04 0.97 0.43 1ludA12 VAL 60 HG23 -0.22 -0.02 -0.31 -0.04 0.95 0.36 1ludA12 VAL 61 H -0.30 0.43 0.04 -0.55 8.24 7.86 1ludA12 VAL 61 HA -0.29 0.28 0.94 -0.75 4.13 4.31 1ludA12 VAL 61 HB -0.41 -0.02 0.08 -0.04 2.12 1.74 1ludA12 VAL 61 HG13 -0.38 0.01 -0.10 -0.04 0.97 0.46 1ludA12 VAL 61 HG23 -0.92 0.02 -0.13 -0.04 0.95 -0.12 1ludA12 LEU 62 H -0.23 0.35 0.21 -0.55 8.37 8.15 1ludA12 LEU 62 HA -0.31 0.35 0.99 -0.75 4.35 4.63 1ludA12 LEU 62 HB2 -0.15 -0.01 -0.06 -0.04 1.64 1.38 1ludA12 LEU 62 HB3 -0.14 -0.06 -0.06 -0.04 1.64 1.35 1ludA12 LEU 62 HG -0.16 -0.02 -0.14 -0.04 1.64 1.27 1ludA12 LEU 62 HD13 -0.16 0.07 -0.39 -0.04 0.93 0.41 1ludA12 LEU 62 HD23 0.04 -0.02 -0.13 -0.04 0.89 0.73 1ludA12 THR 63 H -0.38 0.67 0.39 -0.55 8.28 8.41 1ludA12 THR 63 HA -0.13 0.05 0.77 -0.75 4.39 4.33 1ludA12 THR 63 HB -0.49 0.05 -0.15 -0.04 4.32 3.69 1ludA12 THR 63 HG23 -0.36 0.04 -0.09 -0.04 1.22 0.77 1ludA12 HIS 64 H 0.09 0.12 0.17 -0.55 8.41 8.24 1ludA12 HIS 64 HA 0.06 0.27 0.90 -0.75 4.63 5.10 1ludA12 HIS 64 HB2 -0.00 -0.06 0.11 -0.04 3.26 3.28 1ludA12 HIS 64 HB3 -0.01 0.05 0.20 -0.04 3.20 3.40 1ludA12 HIS 64 HD2 -0.02 -0.07 -0.06 -0.04 6.97 6.78 1ludA12 HIS 64 HE1 0.00 0.01 0.02 -0.04 7.75 7.74 1ludA12 GLN 65 H 0.09 -0.07 -0.20 -0.55 8.47 7.74 1ludA12 GLN 65 HA 0.04 0.15 0.51 -0.75 4.36 4.30 1ludA12 GLN 65 HB2 0.15 0.00 0.02 -0.04 2.15 2.28 1ludA12 GLN 65 HB3 0.14 -0.17 0.08 -0.04 2.02 2.02 1ludA12 GLN 65 HG2 0.18 0.06 0.00 -0.04 2.40 2.60 1ludA12 GLN 65 HG3 0.08 0.06 0.03 -0.04 2.39 2.53 1ludA12 GLN 65 HE21 0.12 0.09 0.01 -0.04 6.97 7.14 1ludA12 GLN 65 HE22 0.04 -0.06 0.04 -0.04 7.69 7.68 1ludA12 GLU 66 H 0.01 -0.01 0.16 -0.55 8.60 8.22 1ludA12 GLU 66 HA -0.20 0.28 0.88 -0.75 4.29 4.49 1ludA12 GLU 66 HB2 -0.05 0.03 -0.06 -0.04 2.09 1.97 1ludA12 GLU 66 HB3 -0.02 -0.01 0.01 -0.04 1.99 1.92 1ludA12 GLU 66 HG2 -0.04 0.00 -0.01 -0.04 2.34 2.25 1ludA12 GLU 66 HG3 -0.10 0.05 0.09 -0.04 2.34 2.33 1ludA12 ASP 67 H 0.04 -0.08 0.09 -0.55 8.40 7.90 1ludA12 ASP 67 HA 0.03 0.30 0.79 -0.75 4.63 4.99 1ludA12 ASP 67 HB2 0.01 -0.02 0.01 -0.04 2.71 2.67 1ludA12 ASP 67 HB3 0.02 -0.02 0.10 -0.04 2.70 2.76 1ludA12 TYR 68 H 0.20 0.08 -0.50 -0.55 8.29 7.52 1ludA12 TYR 68 HA 0.03 0.01 0.33 -0.75 4.56 4.18 1ludA12 TYR 68 HB2 0.12 -0.10 -0.08 -0.04 3.06 2.95 1ludA12 TYR 68 HB3 0.06 0.06 -0.05 -0.04 2.98 3.01 1ludA12 TYR 68 HD2 -0.01 -0.03 -0.15 -0.04 7.15 6.92 1ludA12 TYR 68 HE2 -0.04 0.03 -0.09 -0.04 6.85 6.71 1ludA12 GLN 69 H -0.30 0.13 0.17 -0.55 8.47 7.92 1ludA12 GLN 69 HA -0.04 0.14 0.75 -0.75 4.36 4.45 1ludA12 GLN 69 HB2 -0.11 -0.02 0.23 -0.04 2.15 2.20 1ludA12 GLN 69 HB3 -0.05 -0.02 0.05 -0.04 2.02 1.96 1ludA12 GLN 69 HG2 -0.03 0.05 -0.22 -0.04 2.40 2.16 1ludA12 GLN 69 HG3 -0.07 0.04 0.11 -0.04 2.39 2.43 1ludA12 GLN 69 HE21 -0.01 0.02 -0.02 -0.04 6.97 6.92 1ludA12 GLN 69 HE22 -0.01 -0.02 -0.00 -0.04 7.69 7.61 1ludA12 ALA 70 H -0.01 0.26 -0.09 -0.55 8.40 8.02 1ludA12 ALA 70 HA -0.03 0.20 0.81 -0.75 4.34 4.56 1ludA12 ALA 70 HB3 0.04 0.02 -0.07 -0.04 1.41 1.36 1ludA12 GLN 71 H -0.01 0.16 -0.03 -0.55 8.47 8.03 1ludA12 GLN 71 HA -0.01 0.07 0.54 -0.75 4.36 4.20 1ludA12 GLN 71 HB2 -0.01 0.02 0.12 -0.04 2.15 2.24 1ludA12 GLN 71 HB3 -0.00 0.03 0.01 -0.04 2.02 2.01 1ludA12 GLN 71 HG2 -0.01 0.02 0.00 -0.04 2.40 2.37 1ludA12 GLN 71 HG3 -0.01 0.02 -0.03 -0.04 2.39 2.32 1ludA12 GLN 71 HE21 -0.02 0.03 -0.04 -0.04 6.97 6.90 1ludA12 GLN 71 HE22 -0.01 0.03 0.00 -0.04 7.69 7.67 1ludA12 GLY 72 H -0.01 0.16 0.11 -0.55 8.43 8.13 1ludA12 GLY 72 HA2 -0.00 -0.03 0.36 -0.51 4.01 3.83 1ludA12 GLY 72 HA3 0.01 0.22 0.83 -0.51 4.01 4.56 1ludA12 ALA 73 H -0.01 0.26 -0.47 -0.55 8.40 7.63 1ludA12 ALA 73 HA -0.07 0.14 1.02 -0.75 4.34 4.68 1ludA12 ALA 73 HB3 -0.09 -0.00 -0.05 -0.04 1.41 1.22 1ludA12 VAL 74 H -0.14 0.43 0.36 -0.55 8.24 8.34 1ludA12 VAL 74 HA -0.15 0.03 0.43 -0.75 4.13 3.68 1ludA12 VAL 74 HB -0.24 -0.06 0.18 -0.04 2.12 1.96 1ludA12 VAL 74 HG13 -0.34 -0.01 0.01 -0.04 0.97 0.58 1ludA12 VAL 74 HG23 -0.21 0.03 0.05 -0.04 0.95 0.78 1ludA12 VAL 75 H -0.18 0.20 0.20 -0.55 8.24 7.91 1ludA12 VAL 75 HA -0.27 0.06 0.85 -0.75 4.13 4.01 1ludA12 VAL 75 HB -0.06 -0.02 0.07 -0.04 2.12 2.07 1ludA12 VAL 75 HG13 -0.12 -0.03 -0.11 -0.04 0.97 0.68 1ludA12 VAL 75 HG23 -0.03 0.05 -0.22 -0.04 0.95 0.71 1ludA12 VAL 76 H -0.44 0.54 0.30 -0.55 8.24 8.09 1ludA12 VAL 76 HA -0.29 0.19 0.76 -0.75 4.13 4.03 1ludA12 VAL 76 HB -0.15 -0.17 0.09 -0.04 2.12 1.84 1ludA12 VAL 76 HG13 -0.19 0.00 -0.32 -0.04 0.97 0.42 1ludA12 VAL 76 HG23 -0.23 0.05 -0.07 -0.04 0.95 0.65 1ludA12 HIS 77 H -0.08 0.16 0.14 -0.55 8.41 8.09 1ludA12 HIS 77 HA -0.26 0.12 0.91 -0.75 4.63 4.64 1ludA12 HIS 77 HB2 -0.11 -0.04 0.16 -0.04 3.26 3.23 1ludA12 HIS 77 HB3 -0.24 0.12 0.39 -0.04 3.20 3.44 1ludA12 HIS 77 HD2 -0.07 -0.01 -0.08 -0.04 6.97 6.76 1ludA12 HIS 77 HE1 -0.06 -0.16 -0.25 -0.04 7.75 7.24 1ludA12 ASP 78 H -0.09 0.12 -0.08 -0.55 8.40 7.80 1ludA12 ASP 78 HA -0.03 0.13 0.57 -0.75 4.63 4.54 1ludA12 ASP 78 HB2 0.02 0.05 -0.29 -0.04 2.71 2.44 1ludA12 ASP 78 HB3 0.02 -0.19 0.13 -0.04 2.70 2.62 1ludA12 VAL 79 H -0.03 0.26 0.08 -0.55 8.24 7.99 1ludA12 VAL 79 HA 0.00 0.04 0.32 -0.75 4.13 3.74 1ludA12 VAL 79 HB -0.08 0.02 0.06 -0.04 2.12 2.08 1ludA12 VAL 79 HG13 -0.46 0.04 -0.09 -0.04 0.97 0.42 1ludA12 VAL 79 HG23 -0.22 0.01 0.00 -0.04 0.95 0.70 1ludA12 ALA 80 H 0.05 0.01 -0.55 -0.55 8.40 7.36 1ludA12 ALA 80 HA 0.22 0.11 0.35 -0.75 4.34 4.27 1ludA12 ALA 80 HB3 0.06 0.02 0.02 -0.04 1.41 1.47 1ludA12 ALA 81 H 0.04 0.34 -0.11 -0.55 8.40 8.13 1ludA12 ALA 81 HA 0.07 0.10 0.43 -0.75 4.34 4.20 1ludA12 ALA 81 HB3 0.01 -0.01 0.11 -0.04 1.41 1.47 1ludA12 VAL 82 H 0.00 0.22 -0.15 -0.55 8.24 7.77 1ludA12 VAL 82 HA -0.01 0.05 0.37 -0.75 4.13 3.78 1ludA12 VAL 82 HB -0.08 0.11 0.07 -0.04 2.12 2.18 1ludA12 VAL 82 HG13 -0.12 0.00 -0.08 -0.04 0.97 0.73 1ludA12 VAL 82 HG23 -0.07 -0.00 -0.10 -0.04 0.95 0.74 1ludA12 PHE 83 H 0.09 0.58 -0.18 -0.55 8.34 8.28 1ludA12 PHE 83 HA 0.13 0.03 0.39 -0.75 4.62 4.41 1ludA12 PHE 83 HB2 0.05 0.09 0.14 -0.04 3.15 3.39 1ludA12 PHE 83 HB3 0.06 0.00 -0.00 -0.04 3.06 3.08 1ludA12 PHE 83 HD2 0.05 -0.03 -0.05 -0.04 7.28 7.21 1ludA12 PHE 83 HE2 -0.04 0.04 -0.02 -0.04 7.38 7.32 1ludA12 PHE 83 HZ 0.18 0.08 0.04 -0.04 7.32 7.59 1ludA12 ALA 84 H 0.19 0.29 -0.60 -0.55 8.40 7.73 1ludA12 ALA 84 HA 0.13 0.07 0.52 -0.75 4.34 4.30 1ludA12 ALA 84 HB3 0.11 0.01 0.10 -0.04 1.41 1.59 1ludA12 TYR 85 H 0.22 0.38 -0.24 -0.55 8.29 8.10 1ludA12 TYR 85 HA 0.07 0.07 0.56 -0.75 4.56 4.51 1ludA12 TYR 85 HB2 -0.02 -0.01 0.13 -0.04 3.06 3.12 1ludA12 TYR 85 HB3 -0.05 0.03 0.13 -0.04 2.98 3.04 1ludA12 TYR 85 HD2 -0.11 0.03 -0.07 -0.04 7.15 6.95 1ludA12 TYR 85 HE2 -0.29 -0.00 -0.04 -0.04 6.85 6.47 1ludA12 ALA 86 H 0.17 0.36 0.04 -0.55 8.40 8.43 1ludA12 ALA 86 HA 0.07 0.26 0.45 -0.75 4.34 4.36 1ludA12 ALA 86 HB3 0.13 -0.01 0.00 -0.04 1.41 1.49 1ludA12 LYS 87 H 0.13 0.23 -0.42 -0.55 8.42 7.81 1ludA12 LYS 87 HA 0.07 0.03 0.34 -0.75 4.32 4.01 1ludA12 LYS 87 HB2 0.11 0.22 0.16 -0.04 1.87 2.33 1ludA12 LYS 87 HB3 0.06 -0.02 -0.08 -0.04 1.79 1.71 1ludA12 LYS 87 HG2 0.04 -0.06 0.02 -0.04 1.46 1.43 1ludA12 LYS 87 HG3 0.07 0.00 0.04 -0.04 1.46 1.53 1ludA12 LYS 87 HD2 0.08 -0.02 0.01 -0.04 1.69 1.72 1ludA12 LYS 87 HD3 0.10 0.12 0.02 -0.04 1.68 1.88 1ludA12 LYS 87 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.95 1ludA12 LYS 87 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1ludA12 GLN 88 H 0.03 0.19 -0.60 -0.55 8.47 7.54 1ludA12 GLN 88 HA -0.02 0.01 0.61 -0.75 4.36 4.21 1ludA12 GLN 88 HB2 -0.02 0.25 0.30 -0.04 2.15 2.64 1ludA12 GLN 88 HB3 -0.09 -0.09 0.01 -0.04 2.02 1.81 1ludA12 GLN 88 HG2 -0.00 -0.10 0.04 -0.04 2.40 2.30 1ludA12 GLN 88 HG3 -0.03 -0.04 0.10 -0.04 2.39 2.37 1ludA12 GLN 88 HE21 0.02 -0.06 -0.05 -0.04 6.97 6.84 1ludA12 GLN 88 HE22 0.00 -0.00 -0.01 -0.04 7.69 7.63 1ludA12 HIS 89 H 0.02 0.61 0.03 -0.55 8.41 8.52 1ludA12 HIS 89 HA -0.14 0.07 0.73 -0.75 4.63 4.54 1ludA12 HIS 89 HB2 -0.18 0.17 0.22 -0.04 3.26 3.43 1ludA12 HIS 89 HB3 -0.09 -0.23 0.11 -0.04 3.20 2.95 1ludA12 HIS 89 HD2 -0.92 0.03 -0.08 -0.04 6.97 5.95 1ludA12 HIS 89 HE1 0.02 -0.03 -0.04 -0.04 7.75 7.66 1ludA12 PRO 90 HA 0.01 0.17 0.44 -0.51 4.44 4.54 1ludA12 PRO 90 HB2 -0.02 -0.03 0.09 -0.04 2.28 2.28 1ludA12 PRO 90 HB3 -0.02 0.04 0.09 -0.04 2.02 2.08 1ludA12 PRO 90 HG2 -0.07 -0.04 0.04 -0.04 2.03 1.92 1ludA12 PRO 90 HG3 -0.07 0.07 0.09 -0.04 2.03 2.08 1ludA12 PRO 90 HD2 -0.16 -0.01 0.19 -0.04 3.68 3.66 1ludA12 PRO 90 HD3 -0.18 0.49 0.43 -0.04 3.65 4.35 1ludA12 ASP 91 H 0.03 0.03 -0.43 -0.55 8.40 7.49 1ludA12 ASP 91 HA 0.02 0.19 0.76 -0.75 4.63 4.84 1ludA12 ASP 91 HB2 0.01 -0.05 -0.02 -0.04 2.71 2.61 1ludA12 ASP 91 HB3 0.03 0.02 0.13 -0.04 2.70 2.83 1ludA12 GLN 92 H 0.08 0.19 -0.24 -0.55 8.47 7.95 1ludA12 GLN 92 HA 0.04 0.22 0.81 -0.75 4.36 4.69 1ludA12 GLN 92 HB2 0.16 -0.11 -0.19 -0.04 2.15 1.98 1ludA12 GLN 92 HB3 0.01 -0.03 0.09 -0.04 2.02 2.06 1ludA12 GLN 92 HG2 0.01 -0.12 -0.18 -0.04 2.40 2.07 1ludA12 GLN 92 HG3 0.03 0.39 0.21 -0.04 2.39 2.97 1ludA12 GLN 92 HE21 0.05 -0.13 -0.07 -0.04 6.97 6.77 1ludA12 GLN 92 HE22 0.03 0.62 0.03 -0.04 7.69 8.33 1ludA12 GLU 93 H 0.04 0.12 0.05 -0.55 8.60 8.27 1ludA12 GLU 93 HA 0.07 0.26 0.69 -0.75 4.29 4.56 1ludA12 GLU 93 HB2 0.06 0.01 0.04 -0.04 2.09 2.15 1ludA12 GLU 93 HB3 0.08 -0.10 0.18 -0.04 1.99 2.11 1ludA12 GLU 93 HG2 0.07 0.08 -0.02 -0.04 2.34 2.42 1ludA12 GLU 93 HG3 0.05 -0.05 -0.16 -0.04 2.34 2.14 1ludA12 LEU 94 H 0.09 0.23 0.15 -0.55 8.37 8.29 1ludA12 LEU 94 HA -0.01 0.14 0.92 -0.75 4.35 4.65 1ludA12 LEU 94 HB2 0.09 0.02 0.10 -0.04 1.64 1.81 1ludA12 LEU 94 HB3 0.05 -0.03 0.14 -0.04 1.64 1.77 1ludA12 LEU 94 HG -0.16 0.01 -0.08 -0.04 1.64 1.37 1ludA12 LEU 94 HD13 -0.02 0.03 -0.10 -0.04 0.93 0.80 1ludA12 LEU 94 HD23 -0.24 -0.02 -0.11 -0.04 0.89 0.48 1ludA12 VAL 95 H -0.03 0.63 0.30 -0.55 8.24 8.59 1ludA12 VAL 95 HA 0.07 0.06 1.09 -0.75 4.13 4.60 1ludA12 VAL 95 HB -0.01 0.16 0.02 -0.04 2.12 2.25 1ludA12 VAL 95 HG13 0.06 0.01 -0.13 -0.04 0.97 0.87 1ludA12 VAL 95 HG23 0.02 -0.02 -0.20 -0.04 0.95 0.71 1ludA12 ILE 96 H 0.10 1.01 0.44 -0.55 8.25 9.25 1ludA12 ILE 96 HA -0.20 -0.01 0.84 -0.75 4.18 4.05 1ludA12 ILE 96 HB -0.15 -0.07 0.24 -0.04 1.89 1.87 1ludA12 ILE 96 HG12 0.01 0.18 0.03 -0.04 1.49 1.67 1ludA12 ILE 96 HG13 -0.17 0.00 -0.12 -0.04 1.21 0.89 1ludA12 ILE 96 HG23 -0.46 -0.05 -0.05 -0.04 0.93 0.32 1ludA12 ILE 96 HD13 -0.97 -0.01 -0.10 -0.04 0.88 -0.25 1ludA12 ALA 97 H -0.08 0.45 0.43 -0.55 8.40 8.66 1ludA12 ALA 97 HA 0.44 0.30 0.91 -0.75 4.34 5.23 1ludA12 ALA 97 HB3 0.41 0.02 -0.09 -0.04 1.41 1.72 1ludA12 GLY 98 H -0.38 -0.01 0.21 -0.55 8.43 7.69 1ludA12 GLY 98 HA2 -1.89 0.22 0.40 -0.51 4.01 2.23 1ludA12 GLY 98 HA3 -0.63 0.11 0.82 -0.51 4.01 3.80 1ludA12 GLY 99 H -0.20 -0.08 0.17 -0.55 8.43 7.77 1ludA12 GLY 99 HA2 -0.28 0.33 0.37 -0.51 4.01 3.92 1ludA12 GLY 99 HA3 -0.19 0.05 0.39 -0.51 4.01 3.76 1ludA12 ALA 100 H -0.12 0.22 0.12 -0.55 8.40 8.08 1ludA12 ALA 100 HA 0.08 0.12 0.40 -0.75 4.34 4.18 1ludA12 ALA 100 HB3 0.00 0.07 0.05 -0.04 1.41 1.49 1ludA12 GLN 101 H -0.13 0.03 -0.17 -0.55 8.47 7.65 1ludA12 GLN 101 HA -0.04 0.15 0.38 -0.75 4.36 4.10 1ludA12 GLN 101 HB2 -0.07 -0.05 0.10 -0.04 2.15 2.09 1ludA12 GLN 101 HB3 -0.07 0.01 -0.07 -0.04 2.02 1.85 1ludA12 GLN 101 HG2 -0.01 0.03 -0.01 -0.04 2.40 2.37 1ludA12 GLN 101 HG3 -0.02 0.05 0.07 -0.04 2.39 2.46 1ludA12 GLN 101 HE21 -0.03 -0.04 0.02 -0.04 6.97 6.87 1ludA12 GLN 101 HE22 -0.03 0.05 0.02 -0.04 7.69 7.69 1ludA12 ILE 102 H -0.31 0.07 -0.49 -0.55 8.25 6.98 1ludA12 ILE 102 HA 0.03 0.08 0.43 -0.75 4.18 3.97 1ludA12 ILE 102 HB -0.61 0.02 -0.06 -0.04 1.89 1.20 1ludA12 ILE 102 HG12 -0.22 -0.26 -0.26 -0.04 1.49 0.71 1ludA12 ILE 102 HG13 -0.22 0.22 -0.12 -0.04 1.21 1.05 1ludA12 ILE 102 HG23 -0.31 0.03 -0.05 -0.04 0.93 0.56 1ludA12 ILE 102 HD13 -0.05 0.00 -0.16 -0.04 0.88 0.63 1ludA12 PHE 103 H -0.43 0.24 -0.31 -0.55 8.34 7.28 1ludA12 PHE 103 HA -0.60 0.13 0.39 -0.75 4.62 3.78 1ludA12 PHE 103 HB2 -0.16 0.03 0.10 -0.04 3.15 3.08 1ludA12 PHE 103 HB3 -0.04 0.03 0.00 -0.04 3.06 3.02 1ludA12 PHE 103 HD2 -0.97 -0.01 -0.14 -0.04 7.28 6.11 1ludA12 PHE 103 HE2 -0.21 -0.03 -0.28 -0.04 7.38 6.83 1ludA12 PHE 103 HZ 0.07 0.23 -0.52 -0.04 7.32 7.06 1ludA12 THR 104 H 0.08 0.28 -0.39 -0.55 8.28 7.70 1ludA12 THR 104 HA 0.11 0.13 0.53 -0.75 4.39 4.41 1ludA12 THR 104 HB 0.04 0.00 0.10 -0.04 4.32 4.43 1ludA12 THR 104 HG23 0.03 0.01 -0.01 -0.04 1.22 1.20 1ludA12 ALA 105 H 0.10 0.33 -0.00 -0.55 8.40 8.28 1ludA12 ALA 105 HA 0.00 0.07 0.40 -0.75 4.34 4.05 1ludA12 ALA 105 HB3 -0.06 0.02 0.06 -0.04 1.41 1.39 1ludA12 PHE 106 H 0.41 0.21 -0.59 -0.55 8.34 7.82 1ludA12 PHE 106 HA 0.27 0.12 0.68 -0.75 4.62 4.94 1ludA12 PHE 106 HB2 0.31 0.13 0.00 -0.04 3.15 3.55 1ludA12 PHE 106 HB3 0.55 0.11 -0.00 -0.04 3.06 3.68 1ludA12 PHE 106 HD2 0.07 0.18 0.03 -0.04 7.28 7.51 1ludA12 PHE 106 HE2 -0.58 -0.04 -0.06 -0.04 7.38 6.66 1ludA12 PHE 106 HZ -0.29 -0.10 -0.04 -0.04 7.32 6.84 1ludA12 LYS 107 H 0.30 0.18 -0.59 -0.55 8.42 7.76 1ludA12 LYS 107 HA -0.12 -0.01 0.27 -0.75 4.32 3.71 1ludA12 LYS 107 HB2 -0.06 -0.07 0.02 -0.04 1.87 1.72 1ludA12 LYS 107 HB3 0.12 0.14 0.29 -0.04 1.79 2.30 1ludA12 LYS 107 HG2 0.05 0.18 0.08 -0.04 1.46 1.73 1ludA12 LYS 107 HG3 0.00 0.02 -0.37 -0.04 1.46 1.07 1ludA12 LYS 107 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 1ludA12 LYS 107 HD3 0.01 -0.05 0.00 -0.04 1.68 1.59 1ludA12 LYS 107 HE2 -0.02 -0.05 -0.05 -0.04 2.99 2.84 1ludA12 LYS 107 HE3 -0.04 0.00 -0.14 -0.04 2.99 2.77 1ludA12 ASP 108 H 0.07 0.13 -0.40 -0.55 8.40 7.64 1ludA12 ASP 108 HA 0.01 0.04 0.39 -0.75 4.63 4.32 1ludA12 ASP 108 HB2 0.01 -0.02 0.04 -0.04 2.71 2.70 1ludA12 ASP 108 HB3 0.01 0.02 -0.06 -0.04 2.70 2.63 1ludA12 ASP 109 H 0.14 0.08 -0.39 -0.55 8.40 7.68 1ludA12 ASP 109 HA 0.07 0.16 0.82 -0.75 4.63 4.92 1ludA12 ASP 109 HB2 0.24 -0.09 0.12 -0.04 2.71 2.95 1ludA12 ASP 109 HB3 0.34 0.03 0.12 -0.04 2.70 3.14 1ludA12 VAL 110 H 0.11 0.26 -0.04 -0.55 8.24 8.02 1ludA12 VAL 110 HA 0.13 0.20 0.88 -0.75 4.13 4.59 1ludA12 VAL 110 HB 0.25 -0.04 -0.05 -0.04 2.12 2.24 1ludA12 VAL 110 HG13 -0.32 -0.05 -0.18 -0.04 0.97 0.37 1ludA12 VAL 110 HG23 -0.41 0.12 -0.27 -0.04 0.95 0.34 1ludA12 ASP 111 H 0.19 0.82 0.41 -0.55 8.40 9.27 1ludA12 ASP 111 HA 0.12 0.14 1.00 -0.75 4.63 5.14 1ludA12 ASP 111 HB2 0.15 0.10 0.02 -0.04 2.71 2.94 1ludA12 ASP 111 HB3 0.15 -0.00 0.03 -0.04 2.70 2.83 1ludA12 THR 112 H 0.20 0.35 0.38 -0.55 8.28 8.65 1ludA12 THR 112 HA 0.26 0.17 0.93 -0.75 4.39 4.99 1ludA12 THR 112 HB 0.17 -0.07 0.10 -0.04 4.32 4.48 1ludA12 THR 112 HG23 0.17 0.05 -0.01 -0.04 1.22 1.39 1ludA12 LEU 113 H 0.33 0.45 0.13 -0.55 8.37 8.73 1ludA12 LEU 113 HA 0.28 0.05 1.08 -0.75 4.35 5.01 1ludA12 LEU 113 HB2 0.15 -0.06 0.07 -0.04 1.64 1.76 1ludA12 LEU 113 HB3 0.10 0.01 -0.04 -0.04 1.64 1.67 1ludA12 LEU 113 HG -0.18 -0.04 -0.38 -0.04 1.64 1.01 1ludA12 LEU 113 HD13 -1.50 -0.00 -0.19 -0.04 0.93 -0.81 1ludA12 LEU 113 HD23 -0.43 0.00 -0.08 -0.04 0.89 0.34 1ludA12 LEU 114 H 0.30 0.87 0.37 -0.55 8.37 9.36 1ludA12 LEU 114 HA 0.23 0.21 1.16 -0.75 4.35 5.20 1ludA12 LEU 114 HB2 0.21 0.01 0.31 -0.04 1.64 2.12 1ludA12 LEU 114 HB3 0.23 -0.03 0.07 -0.04 1.64 1.87 1ludA12 LEU 114 HG 0.21 -0.15 -0.56 -0.04 1.64 1.11 1ludA12 LEU 114 HD13 0.12 0.00 -0.08 -0.04 0.93 0.93 1ludA12 LEU 114 HD23 0.16 0.00 -0.03 -0.04 0.89 0.98 1ludA12 VAL 115 H 0.08 0.58 0.28 -0.55 8.24 8.62 1ludA12 VAL 115 HA -0.90 0.36 1.16 -0.75 4.13 3.99 1ludA12 VAL 115 HB -1.63 -0.08 -0.06 -0.04 2.12 0.31 1ludA12 VAL 115 HG13 0.08 0.00 -0.03 -0.04 0.97 0.99 1ludA12 VAL 115 HG23 -0.91 0.03 -0.04 -0.04 0.95 -0.01 1ludA12 THR 116 H -0.37 0.39 0.46 -0.55 8.28 8.22 1ludA12 THR 116 HA -0.17 0.21 1.15 -0.75 4.39 4.82 1ludA12 THR 116 HB -0.15 -0.09 0.08 -0.04 4.32 4.12 1ludA12 THR 116 HG23 -0.35 -0.02 -0.13 -0.04 1.22 0.68 1ludA12 ARG 117 H -0.20 0.46 0.29 -0.55 8.46 8.45 1ludA12 ARG 117 HA -0.15 0.49 0.95 -0.75 4.34 4.87 1ludA12 ARG 117 HB2 -0.13 -0.08 0.12 -0.04 1.90 1.77 1ludA12 ARG 117 HB3 -0.12 0.05 -0.09 -0.04 1.80 1.60 1ludA12 ARG 117 HG2 -0.14 0.04 -0.27 -0.04 1.67 1.26 1ludA12 ARG 117 HG3 -0.13 -0.05 -0.11 -0.04 1.67 1.34 1ludA12 ARG 117 HD2 -0.12 -0.03 -0.07 -0.04 3.22 2.96 1ludA12 ARG 117 HD3 -0.10 0.15 -0.09 -0.04 3.22 3.13 1ludA12 LEU 118 H -0.21 0.39 0.31 -0.55 8.37 8.31 1ludA12 LEU 118 HA -0.12 0.16 0.83 -0.75 4.35 4.47 1ludA12 LEU 118 HB2 -0.27 -0.18 0.12 -0.04 1.64 1.27 1ludA12 LEU 118 HB3 -0.16 0.11 0.14 -0.04 1.64 1.69 1ludA12 LEU 118 HG -0.44 0.03 -0.15 -0.04 1.64 1.05 1ludA12 LEU 118 HD13 -0.59 -0.03 -0.44 -0.04 0.93 -0.17 1ludA12 LEU 118 HD23 -1.34 -0.02 -0.10 -0.04 0.89 -0.61 1ludA12 ALA 119 H -0.07 0.81 0.27 -0.55 8.40 8.86 1ludA12 ALA 119 HA -0.08 0.09 0.60 -0.75 4.34 4.19 1ludA12 ALA 119 HB3 -0.06 -0.01 0.05 -0.04 1.41 1.35 1ludA12 GLY 120 H -0.07 0.25 0.11 -0.55 8.43 8.18 1ludA12 GLY 120 HA2 -0.18 0.10 0.52 -0.51 4.01 3.94 1ludA12 GLY 120 HA3 -0.29 -0.06 0.39 -0.51 4.01 3.55 1ludA12 SER 121 H -0.42 0.17 0.12 -0.55 8.46 7.78 1ludA12 SER 121 HA -0.12 0.04 0.96 -0.75 4.49 4.62 1ludA12 SER 121 HB2 -0.12 0.04 0.01 -0.04 3.95 3.83 1ludA12 SER 121 HB3 -0.12 0.01 0.10 -0.04 3.93 3.88 1ludA12 PHE 122 H 0.20 0.07 0.10 -0.55 8.34 8.16 1ludA12 PHE 122 HA 0.12 0.22 0.86 -0.75 4.62 5.07 1ludA12 PHE 122 HB2 0.41 -0.07 -0.06 -0.04 3.15 3.39 1ludA12 PHE 122 HB3 0.24 0.10 0.00 -0.04 3.06 3.36 1ludA12 PHE 122 HD2 0.17 0.04 -0.11 -0.04 7.28 7.34 1ludA12 PHE 122 HE2 -0.05 0.06 -0.11 -0.04 7.38 7.24 1ludA12 PHE 122 HZ 0.04 -0.02 -0.22 -0.04 7.32 7.08 1ludA12 GLU 123 H 0.24 0.20 0.16 -0.55 8.60 8.66 1ludA12 GLU 123 HA 0.12 0.18 0.88 -0.75 4.29 4.72 1ludA12 GLU 123 HB2 0.09 -0.01 0.05 -0.04 2.09 2.18 1ludA12 GLU 123 HB3 0.07 0.05 -0.00 -0.04 1.99 2.06 1ludA12 GLU 123 HG2 0.05 0.02 0.02 -0.04 2.34 2.39 1ludA12 GLU 123 HG3 0.07 0.06 -0.16 -0.04 2.34 2.26 1ludA12 GLY 124 H 0.07 0.28 0.12 -0.55 8.43 8.35 1ludA12 GLY 124 HA2 0.02 0.12 0.35 -0.51 4.01 3.99 1ludA12 GLY 124 HA3 0.02 -0.02 0.32 -0.51 4.01 3.82 1ludA12 ASP 125 H -0.01 -0.04 0.22 -0.55 8.40 8.01 1ludA12 ASP 125 HA 0.01 0.24 0.83 -0.75 4.63 4.96 1ludA12 ASP 125 HB2 -0.01 -0.01 -0.10 -0.04 2.71 2.55 1ludA12 ASP 125 HB3 -0.02 -0.03 0.01 -0.04 2.70 2.62 1ludA12 THR 126 H -0.01 -0.11 0.21 -0.55 8.28 7.82 1ludA12 THR 126 HA 0.00 0.21 0.99 -0.75 4.39 4.84 1ludA12 THR 126 HB -0.04 0.31 0.33 -0.04 4.32 4.88 1ludA12 THR 126 HG23 -0.02 -0.01 0.04 -0.04 1.22 1.19 1ludA12 LYS 127 H 0.03 0.25 0.14 -0.55 8.42 8.29 1ludA12 LYS 127 HA 0.10 -0.03 0.95 -0.75 4.32 4.58 1ludA12 LYS 127 HB2 0.05 0.05 -0.04 -0.04 1.87 1.89 1ludA12 LYS 127 HB3 0.10 0.28 0.08 -0.04 1.79 2.21 1ludA12 LYS 127 HG2 0.09 0.04 -0.25 -0.04 1.46 1.30 1ludA12 LYS 127 HG3 0.07 -0.10 -0.73 -0.04 1.46 0.66 1ludA12 LYS 127 HD2 0.04 -0.03 -0.44 -0.04 1.69 1.21 1ludA12 LYS 127 HD3 0.04 0.06 -0.14 -0.04 1.68 1.61 1ludA12 LYS 127 HE2 0.05 0.06 -0.14 -0.04 2.99 2.93 1ludA12 LYS 127 HE3 0.06 -0.06 -0.20 -0.04 2.99 2.75 1ludA12 MET 128 H 0.11 0.32 0.09 -0.55 8.47 8.45 1ludA12 MET 128 HA -0.05 -0.11 0.36 -0.75 4.52 3.97 1ludA12 MET 128 HB2 0.02 -0.01 0.00 -0.04 2.15 2.12 1ludA12 MET 128 HB3 -0.04 0.14 -0.04 -0.04 2.03 2.05 1ludA12 MET 128 HG2 -0.74 -0.14 0.03 -0.04 2.63 1.73 1ludA12 MET 128 HG3 -2.39 -0.01 -0.07 -0.04 2.56 0.05 1ludA12 MET 128 HE3 -2.17 -0.02 -0.09 -0.04 2.10 -0.22 1ludA12 ILE 129 H -0.11 -0.02 0.09 -0.55 8.25 7.66 1ludA12 ILE 129 HA -0.01 0.11 0.43 -0.75 4.18 3.96 1ludA12 ILE 129 HB -0.02 0.11 -0.00 -0.04 1.89 1.93 1ludA12 ILE 129 HG12 0.09 -0.13 -0.19 -0.04 1.49 1.22 1ludA12 ILE 129 HG13 -0.19 -0.09 -0.12 -0.04 1.21 0.77 1ludA12 ILE 129 HG23 0.04 -0.04 -0.04 -0.04 0.93 0.85 1ludA12 ILE 129 HD13 -0.03 0.10 -0.23 -0.04 0.88 0.68 1ludA12 PRO 130 HA 0.02 0.08 0.43 -0.51 4.44 4.46 1ludA12 PRO 130 HB2 -0.02 0.02 0.09 -0.04 2.28 2.34 1ludA12 PRO 130 HB3 0.02 0.04 0.08 -0.04 2.02 2.11 1ludA12 PRO 130 HG2 -0.01 0.02 0.09 -0.04 2.03 2.09 1ludA12 PRO 130 HG3 0.01 0.04 0.08 -0.04 2.03 2.11 1ludA12 PRO 130 HD2 -0.02 0.07 0.13 -0.04 3.68 3.82 1ludA12 PRO 130 HD3 -0.00 0.11 0.19 -0.04 3.65 3.91 1ludA12 LEU 131 H -0.10 0.19 0.21 -0.55 8.37 8.13 1ludA12 LEU 131 HA -0.40 0.18 0.60 -0.75 4.35 3.98 1ludA12 LEU 131 HB2 -0.79 0.02 0.07 -0.04 1.64 0.90 1ludA12 LEU 131 HB3 -1.46 -0.04 -0.10 -0.04 1.64 0.00 1ludA12 LEU 131 HG -0.52 0.02 -0.21 -0.04 1.64 0.89 1ludA12 LEU 131 HD13 -0.85 -0.01 -0.09 -0.04 0.93 -0.06 1ludA12 LEU 131 HD23 -0.71 -0.02 -0.04 -0.04 0.89 0.08 1ludA12 ASN 132 H -0.45 0.24 0.02 -0.55 8.53 7.79 1ludA12 ASN 132 HA -0.08 0.18 0.72 -0.75 4.76 4.83 1ludA12 ASN 132 HB2 -0.04 0.09 0.10 -0.04 2.88 2.98 1ludA12 ASN 132 HB3 0.11 -0.01 0.24 -0.04 2.79 3.08 1ludA12 ASN 132 HD21 0.09 -0.22 0.00 -0.04 7.03 6.86 1ludA12 ASN 132 HD22 0.05 0.06 -0.03 -0.04 7.74 7.79 1ludA12 TRP 133 H -0.34 0.41 -0.24 -0.55 7.97 7.25 1ludA12 TRP 133 HA -0.36 0.04 0.26 -0.75 4.62 3.80 1ludA12 TRP 133 HB2 -0.16 0.01 -0.00 -0.04 3.23 3.03 1ludA12 TRP 133 HB3 -0.59 0.05 0.01 -0.04 3.23 2.65 1ludA12 TRP 133 HD1 -0.12 0.05 0.04 -0.04 7.22 7.14 1ludA12 TRP 133 HE1 -0.08 0.01 0.01 -0.04 10.20 10.10 1ludA12 TRP 133 HE3 -2.50 0.01 -0.10 -0.04 7.59 4.96 1ludA12 TRP 133 HZ2 0.32 0.02 -0.06 -0.04 7.44 7.68 1ludA12 TRP 133 HZ3 -1.27 0.01 -0.13 -0.04 7.13 5.70 1ludA12 TRP 133 HH2 -0.02 -0.01 -0.09 -0.04 7.19 7.02 1ludA12 ASP 134 H 0.17 -0.00 -0.54 -0.55 8.40 7.47 1ludA12 ASP 134 HA 0.20 0.09 0.40 -0.75 4.63 4.57 1ludA12 ASP 134 HB2 0.12 -0.07 0.05 -0.04 2.71 2.77 1ludA12 ASP 134 HB3 0.10 0.04 -0.08 -0.04 2.70 2.71 1ludA12 ASP 135 H 0.21 0.52 -0.25 -0.55 8.40 8.34 1ludA12 ASP 135 HA 0.04 0.11 0.70 -0.75 4.63 4.72 1ludA12 ASP 135 HB2 0.07 -0.10 0.08 -0.04 2.71 2.73 1ludA12 ASP 135 HB3 0.14 0.04 0.05 -0.04 2.70 2.89 1ludA12 PHE 136 H 0.43 0.28 -0.33 -0.55 8.34 8.17 1ludA12 PHE 136 HA 0.17 0.24 0.97 -0.75 4.62 5.25 1ludA12 PHE 136 HB2 0.04 -0.06 -0.05 -0.04 3.15 3.04 1ludA12 PHE 136 HB3 0.37 -0.10 -0.09 -0.04 3.06 3.19 1ludA12 PHE 136 HD2 -0.01 0.02 -0.35 -0.04 7.28 6.89 1ludA12 PHE 136 HE2 -0.11 -0.02 -0.24 -0.04 7.38 6.98 1ludA12 PHE 136 HZ -0.15 0.09 -0.08 -0.04 7.32 7.14 1ludA12 THR 137 H 0.48 0.36 0.28 -0.55 8.28 8.85 1ludA12 THR 137 HA 0.46 0.16 0.90 -0.75 4.39 5.16 1ludA12 THR 137 HB 0.10 -0.02 0.04 -0.04 4.32 4.40 1ludA12 THR 137 HG23 0.03 -0.02 0.00 -0.04 1.22 1.20 1ludA12 LYS 138 H -0.85 0.14 0.12 -0.55 8.42 7.27 1ludA12 LYS 138 HA -0.93 0.22 0.67 -0.75 4.32 3.53 1ludA12 LYS 138 HB2 -2.65 -0.04 0.04 -0.04 1.87 -0.82 1ludA12 LYS 138 HB3 -0.82 -0.02 0.13 -0.04 1.79 1.04 1ludA12 LYS 138 HG2 -0.58 0.23 0.13 -0.04 1.46 1.20 1ludA12 LYS 138 HG3 -0.60 -0.08 -0.02 -0.04 1.46 0.72 1ludA12 LYS 138 HD2 -0.30 0.02 -0.56 -0.04 1.69 0.82 1ludA12 LYS 138 HD3 -0.21 -0.03 -0.69 -0.04 1.68 0.71 1ludA12 LYS 138 HE2 -0.19 -0.02 -0.11 -0.04 2.99 2.63 1ludA12 LYS 138 HE3 -0.36 -0.01 -0.06 -0.04 2.99 2.52 1ludA12 VAL 139 H -0.17 0.52 0.47 -0.55 8.24 8.51 1ludA12 VAL 139 HA -0.09 0.14 0.78 -0.75 4.13 4.20 1ludA12 VAL 139 HB -0.02 -0.03 0.07 -0.04 2.12 2.10 1ludA12 VAL 139 HG13 0.01 0.01 -0.06 -0.04 0.97 0.89 1ludA12 VAL 139 HG23 0.01 -0.01 -0.02 -0.04 0.95 0.90 1ludA12 SER 140 H -0.13 0.25 0.22 -0.55 8.46 8.26 1ludA12 SER 140 HA -0.05 0.15 0.79 -0.75 4.49 4.62 1ludA12 SER 140 HB2 0.01 -0.01 -0.06 -0.04 3.95 3.85 1ludA12 SER 140 HB3 -0.01 0.08 -0.01 -0.04 3.93 3.95 1ludA12 SER 141 H -0.04 0.24 0.16 -0.55 8.46 8.27 1ludA12 SER 141 HA -0.01 0.44 0.92 -0.75 4.49 5.09 1ludA12 SER 141 HB2 -0.12 0.01 -0.05 -0.04 3.95 3.75 1ludA12 SER 141 HB3 -0.09 -0.04 -0.01 -0.04 3.93 3.75 1ludA12 ARG 142 H 0.05 0.38 0.32 -0.55 8.46 8.66 1ludA12 ARG 142 HA -0.01 0.16 0.92 -0.75 4.34 4.66 1ludA12 ARG 142 HB2 0.02 0.03 -0.11 -0.04 1.90 1.80 1ludA12 ARG 142 HB3 0.13 -0.04 0.07 -0.04 1.80 1.91 1ludA12 ARG 142 HG2 0.02 -0.01 -0.06 -0.04 1.67 1.58 1ludA12 ARG 142 HG3 0.02 0.06 -0.08 -0.04 1.67 1.62 1ludA12 ARG 142 HD2 -0.00 0.02 0.04 -0.04 3.22 3.23 1ludA12 ARG 142 HD3 -0.00 -0.01 0.03 -0.04 3.22 3.20 1ludA12 THR 143 H -0.03 0.19 0.17 -0.55 8.28 8.06 1ludA12 THR 143 HA -0.17 0.16 1.06 -0.75 4.39 4.69 1ludA12 THR 143 HB -0.07 -0.01 0.08 -0.04 4.32 4.27 1ludA12 THR 143 HG23 -0.12 0.01 -0.09 -0.04 1.22 0.98 1ludA12 VAL 144 H -0.31 0.59 0.35 -0.55 8.24 8.33 1ludA12 VAL 144 HA -0.08 0.12 0.97 -0.75 4.13 4.39 1ludA12 VAL 144 HB -0.01 -0.01 -0.13 -0.04 2.12 1.94 1ludA12 VAL 144 HG13 -0.46 0.06 0.04 -0.04 0.97 0.57 1ludA12 VAL 144 HG23 -0.01 0.01 -0.02 -0.04 0.95 0.88 1ludA12 GLU 145 H -0.06 0.12 0.15 -0.55 8.60 8.27 1ludA12 GLU 145 HA -0.07 0.09 0.70 -0.75 4.29 4.26 1ludA12 GLU 145 HB2 -0.02 -0.01 0.06 -0.04 2.09 2.07 1ludA12 GLU 145 HB3 -0.02 0.04 0.04 -0.04 1.99 2.00 1ludA12 GLU 145 HG2 -0.06 -0.02 -0.15 -0.04 2.34 2.06 1ludA12 GLU 145 HG3 -0.04 0.02 -0.01 -0.04 2.34 2.27 1ludA12 ASP 146 H 0.01 0.23 0.13 -0.55 8.40 8.22 1ludA12 ASP 146 HA 0.04 0.18 0.79 -0.75 4.63 4.89 1ludA12 ASP 146 HB2 0.11 0.13 -0.36 -0.04 2.71 2.55 1ludA12 ASP 146 HB3 0.07 -0.10 -0.12 -0.04 2.70 2.51 1ludA12 THR 147 H 0.04 0.18 0.11 -0.55 8.28 8.07 1ludA12 THR 147 HA 0.02 0.08 0.33 -0.75 4.39 4.08 1ludA12 THR 147 HB 0.03 0.03 0.09 -0.04 4.32 4.43 1ludA12 THR 147 HG23 0.03 0.01 0.06 -0.04 1.22 1.28 1ludA12 ASN 148 H 0.05 -0.05 -0.67 -0.55 8.53 7.32 1ludA12 ASN 148 HA 0.04 0.28 0.90 -0.75 4.76 5.22 1ludA12 ASN 148 HB2 0.07 0.05 0.01 -0.04 2.88 2.97 1ludA12 ASN 148 HB3 0.07 -0.13 0.11 -0.04 2.79 2.80 1ludA12 ASN 148 HD21 0.06 0.04 0.02 -0.04 7.03 7.11 1ludA12 ASN 148 HD22 0.07 0.02 0.04 -0.04 7.74 7.83 1ludA12 PRO 149 HA -0.00 0.12 0.36 -0.51 4.44 4.41 1ludA12 PRO 149 HB2 -0.02 0.02 -0.01 -0.04 2.28 2.23 1ludA12 PRO 149 HB3 -0.01 0.08 0.10 -0.04 2.02 2.15 1ludA12 PRO 149 HG2 0.00 0.01 0.12 -0.04 2.03 2.12 1ludA12 PRO 149 HG3 0.00 0.10 0.11 -0.04 2.03 2.20 1ludA12 PRO 149 HD2 0.03 0.05 0.29 -0.04 3.68 4.01 1ludA12 PRO 149 HD3 0.02 0.31 0.23 -0.04 3.65 4.17 1ludA12 ALA 150 H 0.02 0.12 -0.14 -0.55 8.40 7.86 1ludA12 ALA 150 HA -0.06 0.12 0.59 -0.75 4.34 4.24 1ludA12 ALA 150 HB3 -0.01 0.00 0.04 -0.04 1.41 1.40 1ludA12 LEU 151 H 0.08 0.05 -0.32 -0.55 8.37 7.63 1ludA12 LEU 151 HA 0.01 0.04 0.40 -0.75 4.35 4.06 1ludA12 LEU 151 HB2 0.07 0.01 0.08 -0.04 1.64 1.75 1ludA12 LEU 151 HB3 0.04 -0.03 0.13 -0.04 1.64 1.74 1ludA12 LEU 151 HG 0.13 -0.11 0.02 -0.04 1.64 1.64 1ludA12 LEU 151 HD13 0.11 0.03 0.09 -0.04 0.93 1.11 1ludA12 LEU 151 HD23 0.13 0.05 -0.07 -0.04 0.89 0.95 1ludA12 THR 152 H 0.03 0.12 -0.73 -0.55 8.28 7.16 1ludA12 THR 152 HA 0.07 0.04 0.47 -0.75 4.39 4.21 1ludA12 THR 152 HB -0.03 -0.00 0.13 -0.04 4.32 4.38 1ludA12 THR 152 HG23 -0.08 -0.00 0.05 -0.04 1.22 1.15 1ludA12 HIS 153 H -0.29 0.50 0.36 -0.55 8.41 8.43 1ludA12 HIS 153 HA -0.22 0.15 0.69 -0.75 4.63 4.49 1ludA12 HIS 153 HB2 -0.39 0.01 -0.18 -0.04 3.26 2.66 1ludA12 HIS 153 HB3 -0.28 0.05 -0.22 -0.04 3.20 2.71 1ludA12 HIS 153 HD2 -0.81 0.02 -0.28 -0.04 6.97 5.84 1ludA12 HIS 153 HE1 -0.03 -0.08 -0.09 -0.04 7.75 7.52 1ludA12 THR 154 H -0.25 0.59 0.30 -0.55 8.28 8.37 1ludA12 THR 154 HA -0.46 0.17 1.10 -0.75 4.39 4.45 1ludA12 THR 154 HB -0.17 -0.02 0.02 -0.04 4.32 4.11 1ludA12 THR 154 HG23 -0.11 -0.03 -0.18 -0.04 1.22 0.86 1ludA12 TYR 155 H -0.14 0.57 0.36 -0.55 8.29 8.54 1ludA12 TYR 155 HA -0.18 0.15 0.99 -0.75 4.56 4.77 1ludA12 TYR 155 HB2 -0.20 -0.09 0.17 -0.04 3.06 2.90 1ludA12 TYR 155 HB3 -0.40 0.07 -0.03 -0.04 2.98 2.58 1ludA12 TYR 155 HD2 -0.66 0.05 -0.03 -0.04 7.15 6.47 1ludA12 TYR 155 HE2 -0.21 -0.02 -0.13 -0.04 6.85 6.45 1ludA12 GLU 156 H 0.04 0.77 0.39 -0.55 8.60 9.26 1ludA12 GLU 156 HA 0.00 0.20 1.13 -0.75 4.29 4.87 1ludA12 GLU 156 HB2 0.24 0.07 0.18 -0.04 2.09 2.54 1ludA12 GLU 156 HB3 0.38 -0.03 -0.01 -0.04 1.99 2.29 1ludA12 GLU 156 HG2 -0.02 0.02 -0.35 -0.04 2.34 1.94 1ludA12 GLU 156 HG3 0.00 -0.02 -0.13 -0.04 2.34 2.16 1ludA12 VAL 157 H -0.05 0.58 0.37 -0.55 8.24 8.59 1ludA12 VAL 157 HA 0.28 0.28 1.22 -0.75 4.13 5.16 1ludA12 VAL 157 HB 0.04 -0.11 0.26 -0.04 2.12 2.27 1ludA12 VAL 157 HG13 0.14 0.02 -0.02 -0.04 0.97 1.08 1ludA12 VAL 157 HG23 0.17 0.01 -0.16 -0.04 0.95 0.93 1ludA12 TRP 158 H 0.55 1.00 0.49 -0.55 7.97 9.46 1ludA12 TRP 158 HA 0.17 0.25 1.02 -0.75 4.62 5.31 1ludA12 TRP 158 HB2 0.21 -0.08 0.00 -0.04 3.23 3.32 1ludA12 TRP 158 HB3 0.33 -0.04 -0.11 -0.04 3.23 3.37 1ludA12 TRP 158 HD1 0.24 0.15 -0.27 -0.04 7.22 7.31 1ludA12 TRP 158 HE1 0.12 0.01 -0.17 -0.04 10.20 10.12 1ludA12 TRP 158 HE3 0.33 -0.01 -0.79 -0.04 7.59 7.08 1ludA12 TRP 158 HZ2 -0.12 0.01 -0.07 -0.04 7.44 7.21 1ludA12 TRP 158 HZ3 0.23 0.24 0.01 -0.04 7.13 7.57 1ludA12 TRP 158 HH2 0.06 0.01 -0.03 -0.04 7.19 7.18 1ludA12 GLN 159 H 0.41 0.36 0.34 -0.55 8.47 9.03 1ludA12 GLN 159 HA 0.26 0.21 1.01 -0.75 4.36 5.09 1ludA12 GLN 159 HB2 0.12 -0.03 0.10 -0.04 2.15 2.30 1ludA12 GLN 159 HB3 0.09 0.11 0.05 -0.04 2.02 2.23 1ludA12 GLN 159 HG2 0.14 0.10 0.12 -0.04 2.40 2.72 1ludA12 GLN 159 HG3 0.12 -0.10 -0.28 -0.04 2.39 2.09 1ludA12 GLN 159 HE21 0.05 -0.04 -0.00 -0.04 6.97 6.94 1ludA12 GLN 159 HE22 0.08 0.08 0.04 -0.04 7.69 7.84 1ludA12 LYS 160 H 0.11 0.56 0.24 -0.55 8.42 8.77 1ludA12 LYS 160 HA -0.64 0.08 0.78 -0.75 4.32 3.78 1ludA12 LYS 160 HB2 -0.18 -0.07 -0.02 -0.04 1.87 1.56 1ludA12 LYS 160 HB3 -0.14 0.03 0.17 -0.04 1.79 1.80 1ludA12 LYS 160 HG2 -0.54 0.07 0.13 -0.04 1.46 1.07 1ludA12 LYS 160 HG3 -1.67 -0.11 0.01 -0.04 1.46 -0.35 1ludA12 LYS 160 HD2 -0.08 0.33 0.16 -0.04 1.69 2.05 1ludA12 LYS 160 HD3 -0.16 0.01 0.05 -0.04 1.68 1.55 1ludA12 LYS 160 HE2 -0.26 -0.06 0.06 -0.04 2.99 2.69 1ludA12 LYS 160 HE3 0.01 -0.01 0.08 -0.04 2.99 3.02 1ludA12 LYS 161 H -0.25 0.27 0.29 -0.55 8.42 8.17 1ludA12 LYS 161 HA -0.04 0.05 0.51 -0.75 4.32 4.09 1ludA12 LYS 161 HB2 -0.08 0.01 0.11 -0.04 1.87 1.87 1ludA12 LYS 161 HB3 -0.03 -0.05 0.10 -0.04 1.79 1.77 1ludA12 LYS 161 HG2 -0.04 0.01 0.07 -0.04 1.46 1.46 1ludA12 LYS 161 HG3 -0.01 0.04 0.03 -0.04 1.46 1.48 1ludA12 LYS 161 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 1ludA12 LYS 161 HD3 0.02 -0.00 -0.03 -0.04 1.68 1.63 1ludA12 LYS 161 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.95 1ludA12 LYS 161 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 1ludA12 ALA 162 H -0.03 0.16 0.10 -0.55 8.40 8.09 1ludA12 ALA 162 HA -0.04 0.27 0.73 -0.75 4.34 4.54 1ludA12 ALA 162 HB3 -0.02 0.02 0.02 -0.04 1.41 1.40