============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TRP 2 1.040 -8.869 -97.452 -69.861 -99.200 -91.000 TRP6 2 1.020 -8.919 -96.157 -71.838 -99.200 -91.000 HIS 6 0.900 3.908 -96.430 -73.014 -99.200 -91.000 HIS 7 0.900 4.232 -89.964 -69.522 -99.200 -91.000 PHE 20 1.000 7.187 -88.759 -76.088 -99.200 -91.000 PHE 29 1.000 9.426 -77.380 -93.055 -99.200 -91.000 PHE 44 1.000 -14.596 -84.255 -82.998 -99.200 -91.000 TYR 45 0.840 -6.411 -80.653 -77.749 -99.200 -91.000 TYR 51 0.840 -2.144 -66.231 -82.013 -99.200 -91.000 TYR 64 0.840 9.223 -79.735 -77.428 -99.200 -91.000 PHE 74 1.000 -9.014 -86.624 -78.927 -99.200 -91.000 TRP 82 1.040 12.756 -83.279 -85.498 -99.200 -91.000 TRP6 82 1.020 14.193 -82.576 -83.755 -99.200 -91.000 PHE 83 1.000 5.539 -80.608 -80.857 -99.200 -91.000 TYR 84 0.840 10.310 -77.762 -87.134 -99.200 -91.000 PHE 88 1.000 3.919 -67.102 -86.771 -99.200 -91.000 TRP 94 1.040 -1.867 -59.454 -83.919 -99.200 -91.000 TRP6 94 1.020 -3.472 -61.157 -83.569 -99.200 -91.000 TYR 97 0.840 1.625 -54.609 -83.361 -99.200 -91.000 PHE 101 1.000 4.066 -48.910 -80.630 -99.200 -91.000 TYR 114 0.840 -1.231 -77.875 -87.010 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dxbM1 VAL 9 HA -0.15 -0.03 0.18 -0.75 4.13 3.38 2dxbM1 VAL 9 HB -0.45 -0.02 -0.03 -0.04 2.12 1.57 2dxbM1 VAL 9 HG13 -0.39 -0.00 -0.01 -0.04 0.97 0.53 2dxbM1 VAL 9 HG23 -0.02 -0.00 0.04 -0.04 0.95 0.92 2dxbM1 TRP 10 H 0.23 0.18 0.09 -0.55 7.97 7.93 2dxbM1 TRP 10 HA 0.00 0.15 0.86 -0.75 4.62 4.87 2dxbM1 TRP 10 HB2 0.00 -0.02 0.05 -0.04 3.23 3.22 2dxbM1 TRP 10 HB3 0.01 0.02 -0.03 -0.04 3.23 3.18 2dxbM1 TRP 10 HD1 -0.00 0.02 0.03 -0.04 7.22 7.23 2dxbM1 TRP 10 HE1 -0.00 0.00 -0.02 -0.04 10.20 10.13 2dxbM1 TRP 10 HE3 0.00 -0.01 0.01 -0.04 7.59 7.55 2dxbM1 TRP 10 HZ2 -0.00 -0.01 -0.02 -0.04 7.44 7.37 2dxbM1 TRP 10 HZ3 0.01 0.04 -0.01 -0.04 7.13 7.13 2dxbM1 TRP 10 HH2 0.01 0.01 -0.02 -0.04 7.19 7.15 2dxbM1 ASP 11 H 0.16 0.20 0.16 -0.55 8.40 8.38 2dxbM1 ASP 11 HA 0.10 0.11 0.61 -0.75 4.63 4.69 2dxbM1 ASP 11 HB2 0.04 0.12 0.14 -0.04 2.71 2.97 2dxbM1 ASP 11 HB3 0.10 0.01 0.25 -0.04 2.70 3.01 2dxbM1 ARG 12 H 0.10 0.27 0.20 -0.55 8.46 8.47 2dxbM1 ARG 12 HA 0.10 0.21 0.80 -0.75 4.34 4.70 2dxbM1 ARG 12 HB2 0.06 0.02 0.06 -0.04 1.90 1.99 2dxbM1 ARG 12 HB3 0.05 0.01 0.15 -0.04 1.80 1.96 2dxbM1 ARG 12 HG2 0.13 -0.04 -0.36 -0.04 1.67 1.36 2dxbM1 ARG 12 HG3 0.10 0.13 0.03 -0.04 1.67 1.89 2dxbM1 ARG 12 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 2dxbM1 ARG 12 HD3 0.05 0.02 -0.02 -0.04 3.22 3.24 2dxbM1 THR 13 H 0.10 0.05 -0.13 -0.55 8.28 7.75 2dxbM1 THR 13 HA 0.05 0.26 0.99 -0.75 4.39 4.94 2dxbM1 THR 13 HB 0.03 0.03 0.08 -0.04 4.32 4.42 2dxbM1 THR 13 HG23 0.04 0.01 -0.09 -0.04 1.22 1.14 2dxbM1 HIS 14 H 0.18 0.09 -0.13 -0.55 8.41 8.01 2dxbM1 HIS 14 HA 0.03 0.11 0.32 -0.75 4.63 4.33 2dxbM1 HIS 14 HB2 0.06 0.01 0.09 -0.04 3.26 3.38 2dxbM1 HIS 14 HB3 0.09 0.02 0.09 -0.04 3.20 3.35 2dxbM1 HIS 14 HD2 0.13 -0.01 -0.11 -0.04 6.97 6.93 2dxbM1 HIS 14 HE1 0.03 0.05 -0.05 -0.04 7.75 7.75 2dxbM1 HIS 15 H 0.18 0.14 -0.16 -0.55 8.41 8.03 2dxbM1 HIS 15 HA -0.23 0.11 0.34 -0.75 4.63 4.10 2dxbM1 HIS 15 HB2 0.04 0.04 0.06 -0.04 3.26 3.36 2dxbM1 HIS 15 HB3 -0.01 -0.01 0.02 -0.04 3.20 3.15 2dxbM1 HIS 15 HD2 -0.04 0.01 -0.16 -0.04 6.97 6.74 2dxbM1 HIS 15 HE1 0.02 0.00 -0.05 -0.04 7.75 7.68 2dxbM1 ALA 16 H 0.04 0.13 -0.24 -0.55 8.40 7.78 2dxbM1 ALA 16 HA -0.11 0.00 0.39 -0.75 4.34 3.87 2dxbM1 ALA 16 HB3 -0.01 0.03 0.07 -0.04 1.41 1.47 2dxbM1 LYS 17 H -0.08 0.55 -0.15 -0.55 8.42 8.18 2dxbM1 LYS 17 HA -0.07 0.03 0.45 -0.75 4.32 3.97 2dxbM1 LYS 17 HB2 -0.06 0.08 0.09 -0.04 1.87 1.94 2dxbM1 LYS 17 HB3 -0.05 -0.01 0.04 -0.04 1.79 1.73 2dxbM1 LYS 17 HG2 -0.02 -0.03 0.02 -0.04 1.46 1.39 2dxbM1 LYS 17 HG3 -0.01 0.07 0.07 -0.04 1.46 1.54 2dxbM1 LYS 17 HD2 0.03 -0.06 -0.14 -0.04 1.69 1.47 2dxbM1 LYS 17 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 2dxbM1 LYS 17 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 2dxbM1 LYS 17 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.89 2dxbM1 MET 18 H -0.28 0.31 -0.31 -0.55 8.47 7.64 2dxbM1 MET 18 HA -0.19 0.12 0.65 -0.75 4.52 4.34 2dxbM1 MET 18 HB2 -0.39 -0.05 0.05 -0.04 2.15 1.72 2dxbM1 MET 18 HB3 -0.47 0.03 0.16 -0.04 2.03 1.70 2dxbM1 MET 18 HG2 -0.43 -0.03 -0.29 -0.04 2.63 1.84 2dxbM1 MET 18 HG3 -0.26 0.04 0.04 -0.04 2.56 2.35 2dxbM1 MET 18 HE3 0.04 0.03 -0.03 -0.04 2.10 2.09 2dxbM1 ALA 19 H -0.35 0.44 0.04 -0.55 8.40 7.99 2dxbM1 ALA 19 HA -0.27 0.27 0.99 -0.75 4.34 4.57 2dxbM1 ALA 19 HB3 -0.44 -0.06 -0.04 -0.04 1.41 0.83 2dxbM1 THR 20 H -0.16 0.56 0.04 -0.55 8.28 8.18 2dxbM1 THR 20 HA -0.09 -0.09 0.41 -0.75 4.39 3.87 2dxbM1 THR 20 HB -0.08 0.08 0.11 -0.04 4.32 4.39 2dxbM1 THR 20 HG23 -0.05 -0.02 -0.09 -0.04 1.22 1.03 2dxbM1 GLY 21 H -0.06 0.08 0.18 -0.55 8.43 8.08 2dxbM1 GLY 21 HA2 -0.04 -0.03 0.35 -0.51 4.01 3.78 2dxbM1 GLY 21 HA3 -0.05 0.10 0.43 -0.51 4.01 3.98 2dxbM1 ILE 22 H -0.09 0.42 -0.54 -0.55 8.25 7.48 2dxbM1 ILE 22 HA -0.07 0.16 0.95 -0.75 4.18 4.48 2dxbM1 ILE 22 HB -0.15 0.03 0.10 -0.04 1.89 1.83 2dxbM1 ILE 22 HG12 -0.09 0.19 -0.30 -0.04 1.49 1.24 2dxbM1 ILE 22 HG13 -0.11 0.06 -0.06 -0.04 1.21 1.06 2dxbM1 ILE 22 HG23 -0.11 -0.03 -0.20 -0.04 0.93 0.55 2dxbM1 ILE 22 HD13 -0.06 0.02 -0.12 -0.04 0.88 0.68 2dxbM1 GLY 23 H -0.13 0.62 0.26 -0.55 8.43 8.62 2dxbM1 GLY 23 HA2 -0.08 -0.01 0.35 -0.51 4.01 3.76 2dxbM1 GLY 23 HA3 -0.08 0.22 0.82 -0.51 4.01 4.47 2dxbM1 ASP 24 H -0.07 0.31 0.20 -0.55 8.40 8.29 2dxbM1 ASP 24 HA -0.11 0.05 0.80 -0.75 4.63 4.62 2dxbM1 ASP 24 HB2 0.02 0.01 -0.04 -0.04 2.71 2.65 2dxbM1 ASP 24 HB3 0.01 0.03 0.11 -0.04 2.70 2.80 2dxbM1 PRO 25 HA 0.08 0.05 0.37 -0.51 4.44 4.42 2dxbM1 PRO 25 HB2 -0.07 0.30 0.18 -0.04 2.28 2.65 2dxbM1 PRO 25 HB3 -0.28 0.01 0.07 -0.04 2.02 1.78 2dxbM1 PRO 25 HG2 -0.28 0.03 -0.07 -0.04 2.03 1.67 2dxbM1 PRO 25 HG3 -1.42 0.01 -0.03 -0.04 2.03 0.55 2dxbM1 PRO 25 HD2 -0.23 0.12 0.28 -0.04 3.68 3.80 2dxbM1 PRO 25 HD3 -0.39 0.10 0.17 -0.04 3.65 3.50 2dxbM1 GLN 26 H -0.09 0.13 -0.33 -0.55 8.47 7.63 2dxbM1 GLN 26 HA -0.04 0.00 0.37 -0.75 4.36 3.94 2dxbM1 GLN 26 HB2 -0.09 0.11 -0.23 -0.04 2.15 1.90 2dxbM1 GLN 26 HB3 -0.06 0.04 -0.06 -0.04 2.02 1.90 2dxbM1 GLN 26 HG2 -0.03 0.08 0.02 -0.04 2.40 2.43 2dxbM1 GLN 26 HG3 -0.02 -0.06 0.02 -0.04 2.39 2.29 2dxbM1 GLN 26 HE21 -0.03 -0.01 -0.03 -0.04 6.97 6.85 2dxbM1 GLN 26 HE22 -0.02 0.01 -0.00 -0.04 7.69 7.64 2dxbM1 CYS 27 H -0.24 0.37 -0.20 -0.55 8.50 7.89 2dxbM1 CYS 27 HA -0.21 0.10 0.38 -0.75 4.58 4.09 2dxbM1 CYS 27 HB2 -0.46 0.08 0.02 -0.04 2.97 2.57 2dxbM1 CYS 27 HB3 -0.34 0.04 0.11 -0.04 2.97 2.74 2dxbM1 PHE 28 H -0.10 0.53 -0.46 -0.55 8.34 7.77 2dxbM1 PHE 28 HA -0.05 0.21 0.78 -0.75 4.62 4.81 2dxbM1 PHE 28 HB2 -0.10 0.31 0.01 -0.04 3.15 3.34 2dxbM1 PHE 28 HB3 -0.07 -0.16 -0.08 -0.04 3.06 2.70 2dxbM1 PHE 28 HD2 -0.05 0.05 0.04 -0.04 7.28 7.27 2dxbM1 PHE 28 HE2 0.03 -0.01 -0.03 -0.04 7.38 7.33 2dxbM1 PHE 28 HZ 0.09 -0.04 -0.04 -0.04 7.32 7.29 2dxbM1 LYS 29 H -0.02 0.48 -0.10 -0.55 8.42 8.22 2dxbM1 LYS 29 HA -0.09 -0.15 0.39 -0.75 4.32 3.71 2dxbM1 LYS 29 HB2 -0.02 -0.01 0.20 -0.04 1.87 2.01 2dxbM1 LYS 29 HB3 -0.02 0.14 0.15 -0.04 1.79 2.02 2dxbM1 LYS 29 HG2 0.02 0.02 -0.23 -0.04 1.46 1.22 2dxbM1 LYS 29 HG3 0.02 -0.12 0.05 -0.04 1.46 1.37 2dxbM1 LYS 29 HD2 0.04 -0.03 0.03 -0.04 1.69 1.70 2dxbM1 LYS 29 HD3 0.01 0.07 0.02 -0.04 1.68 1.74 2dxbM1 LYS 29 HE2 0.04 0.00 -0.00 -0.04 2.99 2.99 2dxbM1 LYS 29 HE3 0.04 0.01 -0.03 -0.04 2.99 2.97 2dxbM1 GLY 30 H -0.10 0.06 0.17 -0.55 8.43 8.00 2dxbM1 GLY 30 HA2 0.05 -0.02 0.38 -0.51 4.01 3.91 2dxbM1 GLY 30 HA3 0.02 0.18 0.50 -0.51 4.01 4.20 2dxbM1 MET 31 H -0.03 0.56 -0.41 -0.55 8.47 8.03 2dxbM1 MET 31 HA 0.02 0.13 0.52 -0.75 4.52 4.43 2dxbM1 MET 31 HB2 0.05 0.12 0.04 -0.04 2.15 2.33 2dxbM1 MET 31 HB3 0.05 -0.05 0.06 -0.04 2.03 2.05 2dxbM1 MET 31 HG2 0.05 -0.05 -0.04 -0.04 2.63 2.55 2dxbM1 MET 31 HG3 0.04 0.16 -0.19 -0.04 2.56 2.54 2dxbM1 MET 31 HE3 0.12 -0.02 -0.00 -0.04 2.10 2.15 2dxbM1 ALA 32 H -0.17 -0.02 -0.30 -0.55 8.40 7.36 2dxbM1 ALA 32 HA -0.03 0.37 0.60 -0.75 4.34 4.52 2dxbM1 ALA 32 HB3 -0.40 -0.06 -0.23 -0.04 1.41 0.68 2dxbM1 GLY 33 H 0.07 0.10 -0.32 -0.55 8.43 7.73 2dxbM1 GLY 33 HA2 0.13 0.06 0.25 -0.51 4.01 3.93 2dxbM1 GLY 33 HA3 0.12 0.12 0.53 -0.51 4.01 4.27 2dxbM1 LYS 34 H 0.12 0.12 0.14 -0.55 8.42 8.25 2dxbM1 LYS 34 HA 0.14 0.02 0.51 -0.75 4.32 4.25 2dxbM1 LYS 34 HB2 0.06 -0.04 0.13 -0.04 1.87 1.97 2dxbM1 LYS 34 HB3 0.03 0.04 -0.01 -0.04 1.79 1.81 2dxbM1 LYS 34 HG2 0.02 -0.04 0.04 -0.04 1.46 1.44 2dxbM1 LYS 34 HG3 -0.00 -0.00 0.00 -0.04 1.46 1.41 2dxbM1 LYS 34 HD2 -0.06 0.32 -0.04 -0.04 1.69 1.87 2dxbM1 LYS 34 HD3 -0.06 -0.39 0.22 -0.04 1.68 1.41 2dxbM1 LYS 34 HE2 -0.04 -0.04 0.03 -0.04 2.99 2.89 2dxbM1 LYS 34 HE3 -0.05 -0.01 -0.01 -0.04 2.99 2.89 2dxbM1 SER 35 H -0.16 0.09 0.16 -0.55 8.46 8.00 2dxbM1 SER 35 HA 0.09 0.04 0.54 -0.75 4.49 4.39 2dxbM1 SER 35 HB2 -0.32 -0.09 0.11 -0.04 3.95 3.61 2dxbM1 SER 35 HB3 -1.70 -0.01 0.11 -0.04 3.93 2.29 2dxbM1 LYS 36 H 0.07 0.06 0.18 -0.55 8.42 8.18 2dxbM1 LYS 36 HA -0.25 0.15 0.52 -0.75 4.32 3.99 2dxbM1 LYS 36 HB2 -0.16 0.03 0.11 -0.04 1.87 1.81 2dxbM1 LYS 36 HB3 -0.48 -0.04 0.06 -0.04 1.79 1.29 2dxbM1 LYS 36 HG2 -1.34 -0.03 -0.04 -0.04 1.46 0.01 2dxbM1 LYS 36 HG3 -0.40 0.02 0.09 -0.04 1.46 1.12 2dxbM1 LYS 36 HD2 -0.13 -0.01 0.02 -0.04 1.69 1.53 2dxbM1 LYS 36 HD3 -0.20 0.05 -0.01 -0.04 1.68 1.49 2dxbM1 LYS 36 HE2 -0.16 -0.04 0.02 -0.04 2.99 2.77 2dxbM1 LYS 36 HE3 -0.16 -0.01 0.03 -0.04 2.99 2.81 2dxbM1 PHE 37 H 0.06 0.02 -0.10 -0.55 8.34 7.77 2dxbM1 PHE 37 HA -0.09 0.24 0.80 -0.75 4.62 4.81 2dxbM1 PHE 37 HB2 -0.58 -0.06 -0.12 -0.04 3.15 2.35 2dxbM1 PHE 37 HB3 -0.25 0.00 0.00 -0.04 3.06 2.78 2dxbM1 PHE 37 HD2 -0.29 -0.04 -0.09 -0.04 7.28 6.82 2dxbM1 PHE 37 HE2 -0.09 0.04 -0.10 -0.04 7.38 7.20 2dxbM1 PHE 37 HZ -0.07 0.09 -0.24 -0.04 7.32 7.06 2dxbM1 ASN 38 H 0.09 0.23 0.12 -0.55 8.53 8.43 2dxbM1 ASN 38 HA 0.02 0.12 0.70 -0.75 4.76 4.85 2dxbM1 ASN 38 HB2 -0.01 0.02 -0.05 -0.04 2.88 2.81 2dxbM1 ASN 38 HB3 -0.03 0.01 0.07 -0.04 2.79 2.80 2dxbM1 ASN 38 HD21 -0.12 0.00 -0.04 -0.04 7.03 6.82 2dxbM1 ASN 38 HD22 -0.10 -0.07 0.06 -0.04 7.74 7.58 2dxbM1 VAL 39 H -0.01 0.11 0.06 -0.55 8.24 7.85 2dxbM1 VAL 39 HA 0.00 0.01 0.17 -0.75 4.13 3.56 2dxbM1 VAL 39 HB -0.01 -0.00 0.06 -0.04 2.12 2.12 2dxbM1 VAL 39 HG13 -0.01 0.02 -0.12 -0.04 0.97 0.82 2dxbM1 VAL 39 HG23 -0.00 -0.02 -0.11 -0.04 0.95 0.77 2dxbM1 GLY 40 H -0.04 0.73 0.29 -0.55 8.43 8.88 2dxbM1 GLY 40 HA2 -0.04 -0.00 0.40 -0.51 4.01 3.86 2dxbM1 GLY 40 HA3 -0.02 0.14 0.78 -0.51 4.01 4.40 2dxbM1 ASP 41 H -0.03 0.54 -0.19 -0.55 8.40 8.16 2dxbM1 ASP 41 HA -0.04 0.03 0.45 -0.75 4.63 4.32 2dxbM1 ASP 41 HB2 -0.06 -0.02 0.11 -0.04 2.71 2.70 2dxbM1 ASP 41 HB3 -0.04 0.04 -0.02 -0.04 2.70 2.64 2dxbM1 ARG 42 H -0.07 0.11 0.27 -0.55 8.46 8.23 2dxbM1 ARG 42 HA -0.13 0.29 0.93 -0.75 4.34 4.68 2dxbM1 ARG 42 HB2 -0.06 -0.11 0.22 -0.04 1.90 1.91 2dxbM1 ARG 42 HB3 -0.08 0.05 0.06 -0.04 1.80 1.79 2dxbM1 ARG 42 HG2 -0.06 0.08 0.05 -0.04 1.67 1.70 2dxbM1 ARG 42 HG3 -0.05 -0.02 0.05 -0.04 1.67 1.61 2dxbM1 ARG 42 HD2 -0.09 0.07 -0.10 -0.04 3.22 3.06 2dxbM1 ARG 42 HD3 -0.06 -0.01 -0.04 -0.04 3.22 3.08 2dxbM1 VAL 43 H -0.20 0.66 0.36 -0.55 8.24 8.51 2dxbM1 VAL 43 HA -0.21 0.14 1.03 -0.75 4.13 4.34 2dxbM1 VAL 43 HB -0.43 0.01 -0.03 -0.04 2.12 1.63 2dxbM1 VAL 43 HG13 -0.79 -0.03 -0.42 -0.04 0.97 -0.31 2dxbM1 VAL 43 HG23 -0.33 -0.00 -0.21 -0.04 0.95 0.37 2dxbM1 ARG 44 H -0.12 0.67 0.24 -0.55 8.46 8.69 2dxbM1 ARG 44 HA -0.01 0.29 0.97 -0.75 4.34 4.84 2dxbM1 ARG 44 HB2 -0.04 -0.06 -0.11 -0.04 1.90 1.66 2dxbM1 ARG 44 HB3 -0.04 -0.00 -0.04 -0.04 1.80 1.68 2dxbM1 ARG 44 HG2 -0.02 -0.01 -0.31 -0.04 1.67 1.30 2dxbM1 ARG 44 HG3 -0.01 0.12 -0.38 -0.04 1.67 1.36 2dxbM1 ARG 44 HD2 -0.02 0.08 -0.05 -0.04 3.22 3.19 2dxbM1 ARG 44 HD3 -0.02 -0.04 -0.09 -0.04 3.22 3.03 2dxbM1 ILE 45 H 0.02 0.62 0.19 -0.55 8.25 8.53 2dxbM1 ILE 45 HA 0.02 0.25 0.73 -0.75 4.18 4.42 2dxbM1 ILE 45 HB -0.03 0.03 0.18 -0.04 1.89 2.02 2dxbM1 ILE 45 HG12 0.06 -0.05 -0.17 -0.04 1.49 1.29 2dxbM1 ILE 45 HG13 0.16 0.08 -0.07 -0.04 1.21 1.34 2dxbM1 ILE 45 HG23 -0.03 0.00 -0.19 -0.04 0.93 0.67 2dxbM1 ILE 45 HD13 0.14 0.02 -0.14 -0.04 0.88 0.86 2dxbM1 LYS 46 H 0.06 0.79 0.37 -0.55 8.42 9.08 2dxbM1 LYS 46 HA 0.01 0.03 0.47 -0.75 4.32 4.07 2dxbM1 LYS 46 HB2 0.02 -0.05 0.10 -0.04 1.87 1.90 2dxbM1 LYS 46 HB3 -0.00 -0.04 -0.00 -0.04 1.79 1.70 2dxbM1 LYS 46 HG2 0.00 -0.04 -0.10 -0.04 1.46 1.28 2dxbM1 LYS 46 HG3 0.01 0.25 -0.08 -0.04 1.46 1.61 2dxbM1 LYS 46 HD2 0.01 0.09 -0.36 -0.04 1.69 1.40 2dxbM1 LYS 46 HD3 -0.03 0.14 -0.05 -0.04 1.68 1.70 2dxbM1 LYS 46 HE2 -0.03 -0.06 -0.04 -0.04 2.99 2.82 2dxbM1 LYS 46 HE3 -0.01 -0.04 -0.06 -0.04 2.99 2.85 2dxbM1 ASP 47 H 0.01 0.15 0.09 -0.55 8.40 8.11 2dxbM1 ASP 47 HA 0.04 0.15 0.69 -0.75 4.63 4.76 2dxbM1 ASP 47 HB2 -0.01 0.03 0.05 -0.04 2.71 2.74 2dxbM1 ASP 47 HB3 -0.00 -0.02 0.19 -0.04 2.70 2.82 2dxbM1 LEU 48 H 0.12 0.32 -0.20 -0.55 8.37 8.06 2dxbM1 LEU 48 HA -0.02 0.07 0.43 -0.75 4.35 4.07 2dxbM1 LEU 48 HB2 -0.01 -0.02 -0.01 -0.04 1.64 1.56 2dxbM1 LEU 48 HB3 -0.11 0.04 0.05 -0.04 1.64 1.58 2dxbM1 LEU 48 HG -0.10 0.04 -0.08 -0.04 1.64 1.46 2dxbM1 LEU 48 HD13 -0.79 0.03 -0.09 -0.04 0.93 0.04 2dxbM1 LEU 48 HD23 -0.09 0.00 -0.07 -0.04 0.89 0.69 2dxbM1 PRO 49 HA -0.02 0.01 0.42 -0.51 4.44 4.34 2dxbM1 PRO 49 HB2 -0.04 0.02 0.09 -0.04 2.28 2.31 2dxbM1 PRO 49 HB3 -0.05 -0.02 0.12 -0.04 2.02 2.03 2dxbM1 PRO 49 HG2 -0.04 0.03 0.10 -0.04 2.03 2.08 2dxbM1 PRO 49 HG3 -0.03 0.07 0.11 -0.04 2.03 2.14 2dxbM1 PRO 49 HD2 -0.04 0.08 0.20 -0.04 3.68 3.87 2dxbM1 PRO 49 HD3 -0.03 0.15 0.23 -0.04 3.65 3.96 2dxbM1 ASP 50 H -0.02 0.09 0.13 -0.55 8.40 8.05 2dxbM1 ASP 50 HA 0.04 0.32 0.90 -0.75 4.63 5.14 2dxbM1 ASP 50 HB2 0.01 -0.07 0.02 -0.04 2.71 2.63 2dxbM1 ASP 50 HB3 0.03 0.11 -0.08 -0.04 2.70 2.72 2dxbM1 LEU 51 H -0.09 0.04 -0.13 -0.55 8.37 7.64 2dxbM1 LEU 51 HA -0.15 -0.00 0.37 -0.75 4.35 3.82 2dxbM1 LEU 51 HB2 -0.26 -0.03 0.11 -0.04 1.64 1.42 2dxbM1 LEU 51 HB3 -0.41 0.04 0.05 -0.04 1.64 1.28 2dxbM1 LEU 51 HG -2.03 0.04 -0.10 -0.04 1.64 -0.50 2dxbM1 LEU 51 HD13 -0.26 -0.01 0.04 -0.04 0.93 0.67 2dxbM1 LEU 51 HD23 -0.49 0.01 -0.01 -0.04 0.89 0.35 2dxbM1 PHE 52 H 0.09 0.08 0.14 -0.55 8.34 8.10 2dxbM1 PHE 52 HA 0.14 -0.03 0.43 -0.75 4.62 4.41 2dxbM1 PHE 52 HB2 0.11 0.27 0.11 -0.04 3.15 3.60 2dxbM1 PHE 52 HB3 0.25 -0.01 0.01 -0.04 3.06 3.27 2dxbM1 PHE 52 HD2 -0.01 0.03 -0.01 -0.04 7.28 7.25 2dxbM1 PHE 52 HE2 -0.00 0.00 -0.02 -0.04 7.38 7.32 2dxbM1 PHE 52 HZ 0.01 -0.00 -0.02 -0.04 7.32 7.26 2dxbM1 TYR 53 H 0.30 0.60 -0.34 -0.55 8.29 8.31 2dxbM1 TYR 53 HA 0.16 0.03 0.44 -0.75 4.56 4.43 2dxbM1 TYR 53 HB2 0.35 0.13 -0.35 -0.04 3.06 3.15 2dxbM1 TYR 53 HB3 0.40 -0.01 -0.12 -0.04 2.98 3.20 2dxbM1 TYR 53 HD2 0.13 0.04 -0.08 -0.04 7.15 7.20 2dxbM1 TYR 53 HE2 0.04 -0.04 -0.12 -0.04 6.85 6.69 2dxbM1 THR 54 H -0.67 0.34 0.14 -0.55 8.28 7.54 2dxbM1 THR 54 HA -0.12 -0.00 0.40 -0.75 4.39 3.91 2dxbM1 THR 54 HB 0.03 0.26 -0.01 -0.04 4.32 4.55 2dxbM1 THR 54 HG23 -0.08 0.00 -0.21 -0.04 1.22 0.89 2dxbM1 ARG 55 H -0.15 0.13 0.09 -0.55 8.46 7.98 2dxbM1 ARG 55 HA -0.18 0.25 0.82 -0.75 4.34 4.48 2dxbM1 ARG 55 HB2 -0.01 -0.07 0.08 -0.04 1.90 1.85 2dxbM1 ARG 55 HB3 -0.02 0.05 0.21 -0.04 1.80 2.00 2dxbM1 ARG 55 HG2 -0.19 0.14 -0.08 -0.04 1.67 1.50 2dxbM1 ARG 55 HG3 -0.25 -0.10 -0.29 -0.04 1.67 0.99 2dxbM1 ARG 55 HD2 0.21 0.04 -0.05 -0.04 3.22 3.39 2dxbM1 ARG 55 HD3 0.13 -0.07 -0.00 -0.04 3.22 3.24 2dxbM1 THR 56 H -0.25 0.13 -0.13 -0.55 8.28 7.49 2dxbM1 THR 56 HA -0.30 0.19 0.82 -0.75 4.39 4.36 2dxbM1 THR 56 HB -0.76 0.02 0.16 -0.04 4.32 3.70 2dxbM1 THR 56 HG23 -0.54 0.05 -0.08 -0.04 1.22 0.62 2dxbM1 MET 57 H -0.25 0.20 -0.10 -0.55 8.47 7.77 2dxbM1 MET 57 HA -0.16 0.03 0.25 -0.75 4.52 3.88 2dxbM1 MET 57 HB2 -0.91 0.02 -0.01 -0.04 2.15 1.20 2dxbM1 MET 57 HB3 -0.37 -0.08 0.01 -0.04 2.03 1.55 2dxbM1 MET 57 HG2 0.05 0.04 0.00 -0.04 2.63 2.67 2dxbM1 MET 57 HG3 -0.05 0.02 0.00 -0.04 2.56 2.50 2dxbM1 MET 57 HE3 -0.19 0.00 -0.01 -0.04 2.10 1.86 2dxbM1 THR 58 H -0.07 0.13 0.14 -0.55 8.28 7.93 2dxbM1 THR 58 HA -0.09 0.16 0.44 -0.75 4.39 4.14 2dxbM1 THR 58 HB 0.04 -0.04 0.10 -0.04 4.32 4.37 2dxbM1 THR 58 HG23 0.01 0.02 -0.06 -0.04 1.22 1.15 2dxbM1 TYR 59 H 0.01 0.00 -0.23 -0.55 8.29 7.52 2dxbM1 TYR 59 HA -0.11 0.15 0.31 -0.75 4.56 4.17 2dxbM1 TYR 59 HB2 -0.10 0.08 0.07 -0.04 3.06 3.06 2dxbM1 TYR 59 HB3 0.19 -0.05 0.05 -0.04 2.98 3.12 2dxbM1 TYR 59 HD2 -0.17 0.02 -0.22 -0.04 7.15 6.74 2dxbM1 TYR 59 HE2 -0.04 0.00 -0.11 -0.04 6.85 6.67 2dxbM1 THR 60 H -0.46 0.31 -0.69 -0.55 8.28 6.88 2dxbM1 THR 60 HA -0.54 0.20 0.73 -0.75 4.39 4.03 2dxbM1 THR 60 HB -0.56 -0.03 -0.05 -0.04 4.32 3.64 2dxbM1 THR 60 HG23 -0.79 -0.04 -0.19 -0.04 1.22 0.16 2dxbM1 ARG 61 H -0.20 0.32 -0.11 -0.55 8.46 7.92 2dxbM1 ARG 61 HA -0.10 0.01 0.29 -0.75 4.34 3.78 2dxbM1 ARG 61 HB2 -0.07 0.05 0.14 -0.04 1.90 1.97 2dxbM1 ARG 61 HB3 -0.04 -0.05 -0.01 -0.04 1.80 1.65 2dxbM1 ARG 61 HG2 -0.12 0.02 0.22 -0.04 1.67 1.75 2dxbM1 ARG 61 HG3 -0.05 -0.07 0.05 -0.04 1.67 1.56 2dxbM1 ARG 61 HD2 -0.02 0.04 -0.01 -0.04 3.22 3.19 2dxbM1 ARG 61 HD3 -0.14 -0.07 -0.13 -0.04 3.22 2.84 2dxbM1 GLY 62 H -0.05 0.54 0.26 -0.55 8.43 8.64 2dxbM1 GLY 62 HA2 -0.03 -0.00 0.38 -0.51 4.01 3.85 2dxbM1 GLY 62 HA3 -0.05 0.05 0.53 -0.51 4.01 4.03 2dxbM1 ALA 63 H -0.11 0.45 -0.28 -0.55 8.40 7.91 2dxbM1 ALA 63 HA -0.05 0.13 0.70 -0.75 4.34 4.37 2dxbM1 ALA 63 HB3 -0.24 0.03 -0.01 -0.04 1.41 1.15 2dxbM1 THR 64 H 0.06 0.18 0.22 -0.55 8.28 8.18 2dxbM1 THR 64 HA 0.04 0.30 1.15 -0.75 4.39 5.12 2dxbM1 THR 64 HB -0.00 -0.05 0.12 -0.04 4.32 4.35 2dxbM1 THR 64 HG23 -0.05 -0.01 -0.15 -0.04 1.22 0.97 2dxbM1 GLY 65 H -0.14 0.66 0.38 -0.55 8.43 8.79 2dxbM1 GLY 65 HA2 -0.24 0.15 0.88 -0.51 4.01 4.29 2dxbM1 GLY 65 HA3 -0.84 0.00 0.22 -0.51 4.01 2.88 2dxbM1 THR 66 H -0.30 0.57 0.34 -0.55 8.28 8.34 2dxbM1 THR 66 HA -0.16 0.27 1.09 -0.75 4.39 4.83 2dxbM1 THR 66 HB -0.12 -0.06 0.11 -0.04 4.32 4.21 2dxbM1 THR 66 HG23 -0.07 0.07 -0.14 -0.04 1.22 1.03 2dxbM1 ILE 67 H -0.15 0.70 0.20 -0.55 8.25 8.46 2dxbM1 ILE 67 HA -0.10 0.12 0.55 -0.75 4.18 4.00 2dxbM1 ILE 67 HB -0.07 -0.04 0.11 -0.04 1.89 1.86 2dxbM1 ILE 67 HG12 -0.25 0.18 -0.03 -0.04 1.49 1.34 2dxbM1 ILE 67 HG13 -0.26 -0.05 -0.13 -0.04 1.21 0.72 2dxbM1 ILE 67 HG23 0.10 -0.03 -0.33 -0.04 0.93 0.63 2dxbM1 ILE 67 HD13 -0.33 -0.01 -0.20 -0.04 0.88 0.31 2dxbM1 VAL 68 H -0.02 0.68 0.43 -0.55 8.24 8.78 2dxbM1 VAL 68 HA -0.02 0.18 1.02 -0.75 4.13 4.55 2dxbM1 VAL 68 HB -0.01 -0.01 0.10 -0.04 2.12 2.16 2dxbM1 VAL 68 HG13 -0.04 0.03 -0.13 -0.04 0.97 0.79 2dxbM1 VAL 68 HG23 -0.01 0.03 -0.12 -0.04 0.95 0.80 2dxbM1 ARG 69 H 0.04 0.22 0.20 -0.55 8.46 8.36 2dxbM1 ARG 69 HA 0.02 0.08 0.42 -0.75 4.34 4.11 2dxbM1 ARG 69 HB2 0.02 0.26 -0.14 -0.04 1.90 2.00 2dxbM1 ARG 69 HB3 0.03 -0.11 -0.10 -0.04 1.80 1.58 2dxbM1 ARG 69 HG2 0.04 -0.00 -0.54 -0.04 1.67 1.12 2dxbM1 ARG 69 HG3 0.03 0.03 0.02 -0.04 1.67 1.72 2dxbM1 ARG 69 HD2 0.05 -0.07 -0.11 -0.04 3.22 3.04 2dxbM1 ARG 69 HD3 0.06 0.06 -0.08 -0.04 3.22 3.22 2dxbM1 LEU 70 H 0.00 0.26 0.09 -0.55 8.37 8.18 2dxbM1 LEU 70 HA -0.09 0.16 0.85 -0.75 4.35 4.52 2dxbM1 LEU 70 HB2 -0.15 0.00 0.21 -0.04 1.64 1.66 2dxbM1 LEU 70 HB3 -0.23 0.03 0.07 -0.04 1.64 1.47 2dxbM1 LEU 70 HG -0.38 0.02 -0.03 -0.04 1.64 1.20 2dxbM1 LEU 70 HD13 0.05 -0.02 -0.21 -0.04 0.93 0.72 2dxbM1 LEU 70 HD23 -0.84 0.05 0.04 -0.04 0.89 0.10 2dxbM1 VAL 71 H -0.05 0.28 0.08 -0.55 8.24 8.00 2dxbM1 VAL 71 HA 0.06 0.10 0.44 -0.75 4.13 3.97 2dxbM1 VAL 71 HB -0.05 0.02 -0.08 -0.04 2.12 1.97 2dxbM1 VAL 71 HG13 0.02 -0.01 -0.13 -0.04 0.97 0.82 2dxbM1 VAL 71 HG23 -0.65 0.03 -0.19 -0.04 0.95 0.10 2dxbM1 TYR 72 H -0.16 0.26 0.12 -0.55 8.29 7.96 2dxbM1 TYR 72 HA 0.06 0.10 0.31 -0.75 4.56 4.27 2dxbM1 TYR 72 HB2 -0.08 -0.02 0.10 -0.04 3.06 3.02 2dxbM1 TYR 72 HB3 0.00 0.25 0.10 -0.04 2.98 3.30 2dxbM1 TYR 72 HD2 -0.14 0.11 -0.51 -0.04 7.15 6.57 2dxbM1 TYR 72 HE2 -0.76 0.01 -0.18 -0.04 6.85 5.88 2dxbM1 GLU 73 H -0.03 0.25 0.11 -0.55 8.60 8.39 2dxbM1 GLU 73 HA -0.29 0.25 0.92 -0.75 4.29 4.41 2dxbM1 GLU 73 HB2 -0.32 -0.01 -0.10 -0.04 2.09 1.62 2dxbM1 GLU 73 HB3 -0.37 0.06 -0.16 -0.04 1.99 1.48 2dxbM1 GLU 73 HG2 -1.99 0.04 -0.20 -0.04 2.34 0.15 2dxbM1 GLU 73 HG3 -2.24 -0.04 -0.32 -0.04 2.34 -0.30 2dxbM1 SER 74 H 0.05 0.62 0.27 -0.55 8.46 8.85 2dxbM1 SER 74 HA -0.47 0.11 0.45 -0.75 4.49 3.82 2dxbM1 SER 74 HB2 -0.22 0.12 -0.01 -0.04 3.95 3.80 2dxbM1 SER 74 HB3 -0.44 -0.11 -0.29 -0.04 3.93 3.06 2dxbM1 PRO 75 HA -0.02 0.13 0.77 -0.51 4.44 4.81 2dxbM1 PRO 75 HB2 -0.04 0.01 0.11 -0.04 2.28 2.32 2dxbM1 PRO 75 HB3 -0.13 0.28 0.13 -0.04 2.02 2.25 2dxbM1 PRO 75 HG2 -0.25 -0.04 0.05 -0.04 2.03 1.74 2dxbM1 PRO 75 HG3 -0.37 0.05 0.06 -0.04 2.03 1.73 2dxbM1 PRO 75 HD2 -1.42 0.06 0.21 -0.04 3.68 2.49 2dxbM1 PRO 75 HD3 -1.31 0.19 0.08 -0.04 3.65 2.57 2dxbM1 ALA 76 H 0.10 0.15 0.17 -0.55 8.40 8.27 2dxbM1 ALA 76 HA 0.35 0.10 0.44 -0.75 4.34 4.48 2dxbM1 ALA 76 HB3 0.11 0.00 0.11 -0.04 1.41 1.59 2dxbM1 ALA 77 H 0.29 0.18 0.16 -0.55 8.40 8.48 2dxbM1 ALA 77 HA 0.19 0.13 0.39 -0.75 4.34 4.30 2dxbM1 ALA 77 HB3 0.24 0.03 0.04 -0.04 1.41 1.68 2dxbM1 GLU 78 H 0.23 0.02 -0.24 -0.55 8.60 8.07 2dxbM1 GLU 78 HA 0.49 0.12 0.20 -0.75 4.29 4.34 2dxbM1 GLU 78 HB2 0.17 -0.08 -0.03 -0.04 2.09 2.10 2dxbM1 GLU 78 HB3 0.20 0.13 -0.03 -0.04 1.99 2.25 2dxbM1 GLU 78 HG2 0.17 0.12 0.03 -0.04 2.34 2.62 2dxbM1 GLU 78 HG3 0.19 0.17 -0.05 -0.04 2.34 2.62 2dxbM1 ASP 79 H 0.18 0.18 -0.57 -0.55 8.40 7.65 2dxbM1 ASP 79 HA 0.20 0.19 0.78 -0.75 4.63 5.05 2dxbM1 ASP 79 HB2 0.10 0.01 0.14 -0.04 2.71 2.92 2dxbM1 ASP 79 HB3 0.09 0.26 0.10 -0.04 2.70 3.11 2dxbM1 GLU 80 H 0.13 0.54 0.04 -0.55 8.60 8.76 2dxbM1 GLU 80 HA 0.07 -0.00 0.24 -0.75 4.29 3.85 2dxbM1 GLU 80 HB2 0.04 0.09 -0.03 -0.04 2.09 2.15 2dxbM1 GLU 80 HB3 0.08 -0.02 0.03 -0.04 1.99 2.04 2dxbM1 GLU 80 HG2 0.01 -0.00 -0.17 -0.04 2.34 2.15 2dxbM1 GLU 80 HG3 0.05 -0.03 -0.03 -0.04 2.34 2.28 2dxbM1 ALA 81 H 0.10 0.61 -0.25 -0.55 8.40 8.31 2dxbM1 ALA 81 HA -0.21 0.03 0.37 -0.75 4.34 3.78 2dxbM1 ALA 81 HB3 -0.45 -0.00 -0.00 -0.04 1.41 0.92 2dxbM1 PHE 82 H 0.15 0.38 -0.67 -0.55 8.34 7.65 2dxbM1 PHE 82 HA -0.01 0.19 0.86 -0.75 4.62 4.91 2dxbM1 PHE 82 HB2 0.05 0.07 0.06 -0.04 3.15 3.29 2dxbM1 PHE 82 HB3 0.04 -0.04 0.16 -0.04 3.06 3.18 2dxbM1 PHE 82 HD2 0.03 0.11 -0.04 -0.04 7.28 7.34 2dxbM1 PHE 82 HE2 0.04 -0.03 -0.08 -0.04 7.38 7.27 2dxbM1 PHE 82 HZ 0.03 -0.01 -0.11 -0.04 7.32 7.20 2dxbM1 GLY 83 H 0.05 0.43 -0.22 -0.55 8.43 8.14 2dxbM1 GLY 83 HA2 0.09 0.01 0.28 -0.51 4.01 3.88 2dxbM1 GLY 83 HA3 0.15 0.06 0.44 -0.51 4.01 4.16 2dxbM1 ASN 84 H 0.13 0.58 -0.20 -0.55 8.53 8.50 2dxbM1 ASN 84 HA 0.08 0.14 0.89 -0.75 4.76 5.12 2dxbM1 ASN 84 HB2 0.11 -0.05 0.13 -0.04 2.88 3.02 2dxbM1 ASN 84 HB3 0.07 -0.08 0.03 -0.04 2.79 2.77 2dxbM1 ASN 84 HD21 0.08 0.04 -0.09 -0.04 7.03 7.02 2dxbM1 ASN 84 HD22 0.07 -0.02 -0.08 -0.04 7.74 7.67 2dxbM1 GLU 85 H 0.08 0.25 -0.00 -0.55 8.60 8.38 2dxbM1 GLU 85 HA 0.04 0.20 0.80 -0.75 4.29 4.57 2dxbM1 GLU 85 HB2 0.18 0.02 -0.02 -0.04 2.09 2.23 2dxbM1 GLU 85 HB3 0.22 0.05 0.08 -0.04 1.99 2.30 2dxbM1 GLU 85 HG2 0.09 0.01 -0.09 -0.04 2.34 2.32 2dxbM1 GLU 85 HG3 0.13 -0.05 -0.32 -0.04 2.34 2.05 2dxbM1 GLU 86 H 0.05 0.05 -0.15 -0.55 8.60 8.00 2dxbM1 GLU 86 HA 0.06 0.10 0.35 -0.75 4.29 4.05 2dxbM1 GLU 86 HB2 0.03 -0.01 -0.01 -0.04 2.09 2.06 2dxbM1 GLU 86 HB3 0.03 0.04 0.04 -0.04 1.99 2.06 2dxbM1 GLU 86 HG2 0.02 0.05 0.03 -0.04 2.34 2.39 2dxbM1 GLU 86 HG3 0.03 0.00 0.04 -0.04 2.34 2.37 2dxbM1 ASN 87 H 0.03 0.03 -0.20 -0.55 8.53 7.84 2dxbM1 ASN 87 HA 0.02 0.24 0.89 -0.75 4.76 5.17 2dxbM1 ASN 87 HB2 0.03 -0.08 0.03 -0.04 2.88 2.82 2dxbM1 ASN 87 HB3 0.02 0.05 -0.04 -0.04 2.79 2.79 2dxbM1 ASN 87 HD21 0.02 0.03 -0.05 -0.04 7.03 6.99 2dxbM1 ASN 87 HD22 0.03 -0.03 -0.03 -0.04 7.74 7.67 2dxbM1 VAL 88 H 0.01 0.33 0.13 -0.55 8.24 8.16 2dxbM1 VAL 88 HA -0.06 0.08 0.64 -0.75 4.13 4.04 2dxbM1 VAL 88 HB -0.02 0.13 -0.26 -0.04 2.12 1.94 2dxbM1 VAL 88 HG13 -0.11 -0.03 -0.34 -0.04 0.97 0.45 2dxbM1 VAL 88 HG23 -0.05 0.03 -0.27 -0.04 0.95 0.62 2dxbM1 GLU 89 H 0.05 0.63 0.17 -0.55 8.60 8.90 2dxbM1 GLU 89 HA 0.01 0.26 0.83 -0.75 4.29 4.64 2dxbM1 GLU 89 HB2 0.10 -0.09 0.20 -0.04 2.09 2.25 2dxbM1 GLU 89 HB3 0.06 0.11 -0.04 -0.04 1.99 2.07 2dxbM1 GLU 89 HG2 0.06 -0.01 -0.01 -0.04 2.34 2.34 2dxbM1 GLU 89 HG3 -0.02 0.03 -0.08 -0.04 2.34 2.23 2dxbM1 TRP 90 H 0.28 0.14 0.19 -0.55 7.97 8.04 2dxbM1 TRP 90 HA 0.03 0.21 0.76 -0.75 4.62 4.87 2dxbM1 TRP 90 HB2 -0.02 -0.08 0.17 -0.04 3.23 3.26 2dxbM1 TRP 90 HB3 -0.61 0.05 -0.02 -0.04 3.23 2.61 2dxbM1 TRP 90 HD1 0.04 0.09 -0.22 -0.04 7.22 7.08 2dxbM1 TRP 90 HE1 0.03 0.57 -0.17 -0.04 10.20 10.59 2dxbM1 TRP 90 HE3 -0.21 0.05 -0.00 -0.04 7.59 7.39 2dxbM1 TRP 90 HZ2 0.02 0.04 -0.02 -0.04 7.44 7.45 2dxbM1 TRP 90 HZ3 -0.03 0.08 -0.23 -0.04 7.13 6.91 2dxbM1 TRP 90 HH2 0.02 0.03 -0.05 -0.04 7.19 7.15 2dxbM1 PHE 91 H 0.19 0.63 0.38 -0.55 8.34 9.00 2dxbM1 PHE 91 HA -0.01 0.12 0.83 -0.75 4.62 4.81 2dxbM1 PHE 91 HB2 -0.69 0.04 0.04 -0.04 3.15 2.51 2dxbM1 PHE 91 HB3 -0.37 -0.02 -0.15 -0.04 3.06 2.48 2dxbM1 PHE 91 HD2 0.02 0.04 -0.25 -0.04 7.28 7.05 2dxbM1 PHE 91 HE2 0.07 0.16 -0.20 -0.04 7.38 7.37 2dxbM1 PHE 91 HZ 0.09 -0.07 -0.10 -0.04 7.32 7.19 2dxbM1 TYR 92 H 0.17 0.61 0.20 -0.55 8.29 8.72 2dxbM1 TYR 92 HA 0.04 0.19 1.18 -0.75 4.56 5.21 2dxbM1 TYR 92 HB2 -0.03 0.08 0.02 -0.04 3.06 3.09 2dxbM1 TYR 92 HB3 -0.03 0.02 -0.07 -0.04 2.98 2.86 2dxbM1 TYR 92 HD2 0.02 0.10 -0.16 -0.04 7.15 7.07 2dxbM1 TYR 92 HE2 0.09 0.05 -0.12 -0.04 6.85 6.83 2dxbM1 SER 93 H 0.09 0.71 0.37 -0.55 8.46 9.08 2dxbM1 SER 93 HA 0.06 0.17 0.72 -0.75 4.49 4.68 2dxbM1 SER 93 HB2 0.04 -0.02 0.01 -0.04 3.95 3.93 2dxbM1 SER 93 HB3 0.03 -0.10 0.13 -0.04 3.93 3.95 2dxbM1 ILE 94 H 0.01 0.80 0.38 -0.55 8.25 8.89 2dxbM1 ILE 94 HA -0.15 0.23 1.09 -0.75 4.18 4.59 2dxbM1 ILE 94 HB -0.16 0.04 -0.02 -0.04 1.89 1.70 2dxbM1 ILE 94 HG12 -0.17 -0.01 -0.35 -0.04 1.49 0.92 2dxbM1 ILE 94 HG13 -0.02 -0.12 -0.68 -0.04 1.21 0.34 2dxbM1 ILE 94 HG23 -0.76 0.01 -0.38 -0.04 0.93 -0.24 2dxbM1 ILE 94 HD13 -0.13 0.01 -0.23 -0.04 0.88 0.49 2dxbM1 VAL 95 H -0.24 0.65 0.33 -0.55 8.24 8.42 2dxbM1 VAL 95 HA -0.08 0.26 1.04 -0.75 4.13 4.61 2dxbM1 VAL 95 HB -0.11 0.00 0.16 -0.04 2.12 2.14 2dxbM1 VAL 95 HG13 -0.03 -0.02 -0.20 -0.04 0.97 0.69 2dxbM1 VAL 95 HG23 -0.03 -0.02 -0.10 -0.04 0.95 0.76 2dxbM1 PHE 96 H 0.11 0.74 0.40 -0.55 8.34 9.04 2dxbM1 PHE 96 HA -0.06 0.18 0.99 -0.75 4.62 4.97 2dxbM1 PHE 96 HB2 -0.05 -0.04 0.02 -0.04 3.15 3.04 2dxbM1 PHE 96 HB3 -0.11 0.10 -0.08 -0.04 3.06 2.93 2dxbM1 PHE 96 HD2 -0.05 0.13 -0.20 -0.04 7.28 7.11 2dxbM1 PHE 96 HE2 -0.08 0.02 -0.37 -0.04 7.38 6.90 2dxbM1 PHE 96 HZ -0.11 -0.01 -0.21 -0.04 7.32 6.95 2dxbM1 ALA 97 H 0.06 0.23 0.20 -0.55 8.40 8.34 2dxbM1 ALA 97 HA 0.00 0.21 0.69 -0.75 4.34 4.49 2dxbM1 ALA 97 HB3 0.00 0.02 0.13 -0.04 1.41 1.52 2dxbM1 GLN 98 H -0.09 0.70 0.26 -0.55 8.47 8.79 2dxbM1 GLN 98 HA -0.18 0.04 0.28 -0.75 4.36 3.74 2dxbM1 GLN 98 HB2 -0.66 0.10 0.06 -0.04 2.15 1.61 2dxbM1 GLN 98 HB3 -1.30 -0.04 -0.04 -0.04 2.02 0.60 2dxbM1 GLN 98 HG2 -0.11 0.01 -0.45 -0.04 2.40 1.81 2dxbM1 GLN 98 HG3 -0.27 -0.04 -0.16 -0.04 2.39 1.89 2dxbM1 GLN 98 HE21 0.15 -0.03 -0.06 -0.04 6.97 7.00 2dxbM1 GLN 98 HE22 0.06 -0.00 -0.05 -0.04 7.69 7.66 2dxbM1 LYS 99 H -0.07 0.16 -0.22 -0.55 8.42 7.74 2dxbM1 LYS 99 HA 0.11 0.17 0.35 -0.75 4.32 4.19 2dxbM1 LYS 99 HB2 0.08 0.06 0.01 -0.04 1.87 1.99 2dxbM1 LYS 99 HB3 0.13 0.01 -0.00 -0.04 1.79 1.88 2dxbM1 LYS 99 HG2 0.02 -0.07 -0.03 -0.04 1.46 1.33 2dxbM1 LYS 99 HG3 0.01 0.05 -0.26 -0.04 1.46 1.22 2dxbM1 LYS 99 HD2 0.04 0.01 -0.05 -0.04 1.69 1.65 2dxbM1 LYS 99 HD3 0.06 0.01 -0.01 -0.04 1.68 1.70 2dxbM1 LYS 99 HE2 0.02 -0.00 -0.04 -0.04 2.99 2.92 2dxbM1 LYS 99 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.95 2dxbM1 ASP 100 H -0.07 0.37 -0.49 -0.55 8.40 7.66 2dxbM1 ASP 100 HA -0.05 0.12 0.58 -0.75 4.63 4.52 2dxbM1 ASP 100 HB2 -0.02 0.09 0.13 -0.04 2.71 2.86 2dxbM1 ASP 100 HB3 -0.04 -0.03 0.15 -0.04 2.70 2.75 2dxbM1 LEU 101 H -0.32 0.31 -0.28 -0.55 8.37 7.53 2dxbM1 LEU 101 HA -0.55 0.22 0.84 -0.75 4.35 4.10 2dxbM1 LEU 101 HB2 -1.43 0.01 0.11 -0.04 1.64 0.29 2dxbM1 LEU 101 HB3 -1.92 -0.02 -0.01 -0.04 1.64 -0.34 2dxbM1 LEU 101 HG -0.35 0.03 -0.18 -0.04 1.64 1.10 2dxbM1 LEU 101 HD13 -0.28 -0.04 -0.14 -0.04 0.93 0.43 2dxbM1 LEU 101 HD23 -0.67 0.06 -0.11 -0.04 0.89 0.13 2dxbM1 TRP 102 H -0.23 0.54 0.11 -0.55 7.97 7.84 2dxbM1 TRP 102 HA 0.01 0.25 0.96 -0.75 4.62 5.10 2dxbM1 TRP 102 HB2 0.15 -0.09 0.10 -0.04 3.23 3.35 2dxbM1 TRP 102 HB3 0.06 -0.04 0.02 -0.04 3.23 3.23 2dxbM1 TRP 102 HD1 -0.21 -0.03 0.02 -0.04 7.22 6.96 2dxbM1 TRP 102 HE1 -0.18 -0.02 -0.06 -0.04 10.20 9.90 2dxbM1 TRP 102 HE3 -0.02 0.04 -0.05 -0.04 7.59 7.53 2dxbM1 TRP 102 HZ2 -0.65 -0.04 -0.07 -0.04 7.44 6.64 2dxbM1 TRP 102 HZ3 -0.03 -0.02 -0.02 -0.04 7.13 7.02 2dxbM1 TRP 102 HH2 -0.40 -0.09 -0.04 -0.04 7.19 6.63 2dxbM1 PRO 103 HA 0.09 0.15 0.37 -0.51 4.44 4.54 2dxbM1 PRO 103 HB2 0.10 -0.04 0.03 -0.04 2.28 2.32 2dxbM1 PRO 103 HB3 0.06 0.03 0.07 -0.04 2.02 2.14 2dxbM1 PRO 103 HG2 0.08 0.01 0.06 -0.04 2.03 2.14 2dxbM1 PRO 103 HG3 0.05 0.11 0.02 -0.04 2.03 2.16 2dxbM1 PRO 103 HD2 0.22 0.01 0.19 -0.04 3.68 4.06 2dxbM1 PRO 103 HD3 0.12 0.43 0.18 -0.04 3.65 4.34 2dxbM1 GLU 104 H 0.19 0.05 -0.31 -0.55 8.60 7.98 2dxbM1 GLU 104 HA 0.09 0.18 0.57 -0.75 4.29 4.37 2dxbM1 GLU 104 HB2 0.05 -0.01 0.08 -0.04 2.09 2.17 2dxbM1 GLU 104 HB3 0.08 -0.01 0.02 -0.04 1.99 2.03 2dxbM1 GLU 104 HG2 0.07 -0.00 -0.38 -0.04 2.34 1.99 2dxbM1 GLU 104 HG3 0.02 -0.02 -0.06 -0.04 2.34 2.24 2dxbM1 TYR 105 H 0.34 0.53 -0.32 -0.55 8.29 8.28 2dxbM1 TYR 105 HA 0.12 -0.08 0.31 -0.75 4.56 4.16 2dxbM1 TYR 105 HB2 0.23 0.22 0.03 -0.04 3.06 3.50 2dxbM1 TYR 105 HB3 0.14 -0.02 -0.14 -0.04 2.98 2.92 2dxbM1 TYR 105 HD2 0.17 0.05 -0.12 -0.04 7.15 7.20 2dxbM1 TYR 105 HE2 0.10 0.09 0.04 -0.04 6.85 7.03 2dxbM1 SER 106 H -0.26 0.05 0.17 -0.55 8.46 7.86 2dxbM1 SER 106 HA -0.00 0.17 0.52 -0.75 4.49 4.42 2dxbM1 SER 106 HB2 -0.05 0.13 0.15 -0.04 3.95 4.13 2dxbM1 SER 106 HB3 -0.03 -0.03 0.15 -0.04 3.93 3.98 2dxbM1 ASP 107 H -0.01 0.22 0.19 -0.55 8.40 8.24 2dxbM1 ASP 107 HA 0.06 0.14 0.38 -0.75 4.63 4.45 2dxbM1 ASP 107 HB2 -0.03 -0.02 0.07 -0.04 2.71 2.69 2dxbM1 ASP 107 HB3 -0.00 0.01 0.09 -0.04 2.70 2.76 2dxbM1 THR 108 H -0.19 0.01 -0.37 -0.55 8.28 7.18 2dxbM1 THR 108 HA -0.21 0.10 0.42 -0.75 4.39 3.95 2dxbM1 THR 108 HB -0.89 -0.03 0.01 -0.04 4.32 3.37 2dxbM1 THR 108 HG23 -0.61 0.01 -0.04 -0.04 1.22 0.54 2dxbM1 PHE 109 H -0.11 0.38 -0.44 -0.55 8.34 7.60 2dxbM1 PHE 109 HA 0.07 0.17 0.83 -0.75 4.62 4.93 2dxbM1 PHE 109 HB2 0.04 0.06 0.15 -0.04 3.15 3.36 2dxbM1 PHE 109 HB3 0.15 -0.04 0.18 -0.04 3.06 3.31 2dxbM1 PHE 109 HD2 -0.12 0.01 -0.00 -0.04 7.28 7.13 2dxbM1 PHE 109 HE2 -0.06 0.02 -0.02 -0.04 7.38 7.28 2dxbM1 PHE 109 HZ -0.04 0.02 -0.02 -0.04 7.32 7.23 2dxbM1 ALA 110 H 0.09 0.38 -0.41 -0.55 8.40 7.91 2dxbM1 ALA 110 HA 0.18 0.08 0.38 -0.75 4.34 4.22 2dxbM1 ALA 110 HB3 0.06 0.03 0.10 -0.04 1.41 1.56 2dxbM1 ASN 111 H 0.14 0.05 -0.34 -0.55 8.53 7.84 2dxbM1 ASN 111 HA 0.06 0.18 0.68 -0.75 4.76 4.93 2dxbM1 ASN 111 HB2 0.09 -0.02 0.00 -0.04 2.88 2.92 2dxbM1 ASN 111 HB3 0.06 0.00 0.07 -0.04 2.79 2.88 2dxbM1 ASN 111 HD21 0.04 0.01 -0.02 -0.04 7.03 7.03 2dxbM1 ASN 111 HD22 0.06 0.00 -0.00 -0.04 7.74 7.76 2dxbM1 ASP 112 H 0.20 0.32 -0.22 -0.55 8.40 8.15 2dxbM1 ASP 112 HA 0.08 0.02 0.47 -0.75 4.63 4.44 2dxbM1 ASP 112 HB2 0.26 0.08 0.16 -0.04 2.71 3.17 2dxbM1 ASP 112 HB3 0.10 0.03 0.06 -0.04 2.70 2.85 2dxbM1 THR 113 H 0.04 0.15 0.26 -0.55 8.28 8.18 2dxbM1 THR 113 HA 0.01 0.13 1.08 -0.75 4.39 4.86 2dxbM1 THR 113 HB 0.03 -0.03 0.11 -0.04 4.32 4.40 2dxbM1 THR 113 HG23 0.02 0.05 -0.19 -0.04 1.22 1.05 2dxbM1 LEU 114 H 0.09 0.55 0.32 -0.55 8.37 8.78 2dxbM1 LEU 114 HA 0.10 0.10 0.76 -0.75 4.35 4.56 2dxbM1 LEU 114 HB2 0.12 0.03 -0.16 -0.04 1.64 1.59 2dxbM1 LEU 114 HB3 0.18 -0.01 0.02 -0.04 1.64 1.79 2dxbM1 LEU 114 HG 0.16 0.02 0.02 -0.04 1.64 1.80 2dxbM1 LEU 114 HD13 0.13 -0.00 -0.07 -0.04 0.93 0.95 2dxbM1 LEU 114 HD23 0.30 -0.00 -0.39 -0.04 0.89 0.76 2dxbM1 GLU 115 H 0.10 0.21 0.17 -0.55 8.60 8.54 2dxbM1 GLU 115 HA 0.09 0.43 1.14 -0.75 4.29 5.19 2dxbM1 GLU 115 HB2 0.04 -0.04 -0.06 -0.04 2.09 2.00 2dxbM1 GLU 115 HB3 0.06 -0.02 0.06 -0.04 1.99 2.05 2dxbM1 GLU 115 HG2 0.05 -0.02 -0.20 -0.04 2.34 2.13 2dxbM1 GLU 115 HG3 0.01 0.03 -0.25 -0.04 2.34 2.10 2dxbM1 THR 116 H 0.10 0.60 0.36 -0.55 8.28 8.80 2dxbM1 THR 116 HA 0.11 0.09 0.64 -0.75 4.39 4.48 2dxbM1 THR 116 HB 0.17 0.05 -0.27 -0.04 4.32 4.24 2dxbM1 THR 116 HG23 0.19 0.01 -0.20 -0.04 1.22 1.18 2dxbM1 GLU 117 H 0.10 0.16 0.19 -0.55 8.60 8.50 2dxbM1 GLU 117 HA 0.09 0.36 1.21 -0.75 4.29 5.20 2dxbM1 GLU 117 HB2 0.17 -0.00 0.06 -0.04 2.09 2.28 2dxbM1 GLU 117 HB3 0.18 -0.03 -0.10 -0.04 1.99 2.00 2dxbM1 GLU 117 HG2 0.07 -0.01 -0.21 -0.04 2.34 2.16 2dxbM1 GLU 117 HG3 0.10 -0.05 -0.13 -0.04 2.34 2.22 2dxbM1 ILE 118 H 0.10 0.65 0.34 -0.55 8.25 8.80 2dxbM1 ILE 118 HA -0.03 0.17 0.88 -0.75 4.18 4.45 2dxbM1 ILE 118 HB 0.03 -0.02 -0.03 -0.04 1.89 1.82 2dxbM1 ILE 118 HG12 -0.10 0.04 -0.09 -0.04 1.49 1.30 2dxbM1 ILE 118 HG13 0.04 -0.11 -0.90 -0.04 1.21 0.19 2dxbM1 ILE 118 HG23 -0.04 0.05 -0.15 -0.04 0.93 0.74 2dxbM1 ILE 118 HD13 0.05 0.00 -0.19 -0.04 0.88 0.71 2dxbM1 PRO 119 HA -0.65 0.21 0.64 -0.51 4.44 4.13 2dxbM1 PRO 119 HB2 -0.26 -0.04 0.04 -0.04 2.28 1.98 2dxbM1 PRO 119 HB3 -1.22 0.06 0.07 -0.04 2.02 0.88 2dxbM1 PRO 119 HG2 0.35 0.00 0.06 -0.04 2.03 2.40 2dxbM1 PRO 119 HG3 0.06 -0.05 0.08 -0.04 2.03 2.08 2dxbM1 PRO 119 HD2 -0.12 0.15 0.22 -0.04 3.68 3.89 2dxbM1 PRO 119 HD3 -0.13 0.15 0.12 -0.04 3.65 3.75 2dxbM1 GLU 120 H 0.06 0.55 0.30 -0.55 8.60 8.96 2dxbM1 GLU 120 HA 0.32 0.06 0.34 -0.75 4.29 4.26 2dxbM1 GLU 120 HB2 0.52 0.04 0.24 -0.04 2.09 2.85 2dxbM1 GLU 120 HB3 0.20 -0.03 0.18 -0.04 1.99 2.29 2dxbM1 GLU 120 HG2 0.22 0.10 -0.11 -0.04 2.34 2.51 2dxbM1 GLU 120 HG3 0.44 -0.02 0.07 -0.04 2.34 2.79 2dxbM1 ARG 121 H 0.03 0.02 -0.19 -0.55 8.46 7.77 2dxbM1 ARG 121 HA -0.00 0.10 0.34 -0.75 4.34 4.03 2dxbM1 ARG 121 HB2 -0.18 0.06 0.06 -0.04 1.90 1.80 2dxbM1 ARG 121 HB3 -0.06 -0.03 0.08 -0.04 1.80 1.76 2dxbM1 ARG 121 HG2 -0.03 -0.13 -0.06 -0.04 1.67 1.41 2dxbM1 ARG 121 HG3 -0.51 0.11 -0.20 -0.04 1.67 1.03 2dxbM1 ARG 121 HD2 -0.07 -0.07 -0.02 -0.04 3.22 3.01 2dxbM1 ARG 121 HD3 -0.29 0.08 -0.04 -0.04 3.22 2.93 2dxbM1 TYR 122 H 0.16 0.37 -0.40 -0.55 8.29 7.87 2dxbM1 TYR 122 HA -0.02 0.14 0.73 -0.75 4.56 4.65 2dxbM1 TYR 122 HB2 -0.04 0.09 0.02 -0.04 3.06 3.08 2dxbM1 TYR 122 HB3 -0.04 -0.02 0.13 -0.04 2.98 3.00 2dxbM1 TYR 122 HD2 -0.05 0.13 0.05 -0.04 7.15 7.24 2dxbM1 TYR 122 HE2 -0.04 -0.02 0.01 -0.04 6.85 6.76 2dxbM1 LEU 123 H 0.07 0.57 -0.14 -0.55 8.37 8.32 2dxbM1 LEU 123 HA -0.10 0.27 0.93 -0.75 4.35 4.70 2dxbM1 LEU 123 HB2 -0.14 0.03 0.03 -0.04 1.64 1.52 2dxbM1 LEU 123 HB3 -0.74 -0.06 -0.11 -0.04 1.64 0.70 2dxbM1 LEU 123 HG -0.03 0.05 -0.20 -0.04 1.64 1.42 2dxbM1 LEU 123 HD13 -0.55 -0.03 -0.17 -0.04 0.93 0.14 2dxbM1 LEU 123 HD23 -0.13 0.01 -0.34 -0.04 0.89 0.39 2dxbM1 GLU 124 H -0.18 0.37 0.26 -0.55 8.60 8.51 2dxbM1 GLU 124 HA 0.17 0.08 0.70 -0.75 4.29 4.49 2dxbM1 GLU 124 HB2 0.04 -0.02 0.08 -0.04 2.09 2.15 2dxbM1 GLU 124 HB3 0.02 0.03 -0.20 -0.04 1.99 1.79 2dxbM1 GLU 124 HG2 -0.04 0.09 0.04 -0.04 2.34 2.39 2dxbM1 GLU 124 HG3 -0.02 0.18 -0.28 -0.04 2.34 2.18 2dxbM1 LYS 125 H 0.17 0.12 0.13 -0.55 8.42 8.29 2dxbM1 LYS 125 HA -0.03 0.08 0.51 -0.75 4.32 4.13 2dxbM1 LYS 125 HB2 0.05 0.00 0.10 -0.04 1.87 1.98 2dxbM1 LYS 125 HB3 0.19 0.01 0.16 -0.04 1.79 2.10 2dxbM1 LYS 125 HG2 0.05 0.01 0.06 -0.04 1.46 1.54 2dxbM1 LYS 125 HG3 0.05 -0.04 0.14 -0.04 1.46 1.57 2dxbM1 LYS 125 HD2 0.01 0.04 -0.41 -0.04 1.69 1.29 2dxbM1 LYS 125 HD3 0.01 -0.02 -0.08 -0.04 1.68 1.55 2dxbM1 LYS 125 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 2dxbM1 LYS 125 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 2dxbM1 ALA 126 H -0.07 0.62 0.26 -0.55 8.40 8.66 2dxbM1 ALA 126 HA -0.04 0.15 0.32 -0.75 4.34 4.02 2dxbM1 ALA 126 HB3 -0.06 -0.02 -0.21 -0.04 1.41 1.08