============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. TYR 27 0.840 -12.126 0.650 32.869 -99.200 -91.000 PHE 29 1.000 -8.855 5.827 33.956 -99.200 -91.000 HIS 32 0.900 -9.721 -3.508 36.522 -99.200 -91.000 TRP 33 1.040 -2.114 -2.014 38.716 -99.200 -91.000 TRP6 33 1.020 -0.420 -0.610 39.589 -99.200 -91.000 TRP 36 1.040 1.100 5.652 29.806 -99.200 -91.000 TRP6 36 1.020 -0.034 6.671 27.999 -99.200 -91.000 TRP 47 1.040 5.590 -2.299 31.354 -99.200 -91.000 TRP6 47 1.020 6.640 -2.082 33.466 -99.200 -91.000 TYR 52 0.840 -5.076 0.661 41.186 -99.200 -91.000 TYR 60 0.840 7.421 6.497 36.683 -99.200 -91.000 TYR 80 0.840 -3.866 13.499 31.486 -99.200 -91.000 TRP 83 1.040 8.271 12.428 27.064 -99.200 -91.000 TRP6 83 1.020 6.185 11.714 26.225 -99.200 -91.000 TYR 94 0.840 6.068 7.363 23.358 -99.200 -91.000 TYR 95 0.840 0.736 1.030 19.954 -99.200 -91.000 HIS 100 0.900 -10.935 -6.877 34.068 -99.200 -91.000 TYR 101 0.840 -10.261 -11.991 28.335 -99.200 -91.000 TYR 108 0.840 -12.580 -9.055 37.914 -99.200 -91.000 PHE 109 1.000 -8.600 -15.457 33.756 -99.200 -91.000 PHE 113 1.000 -0.393 -4.870 30.455 -99.200 -91.000 HIS 114 0.900 -9.436 -8.378 25.586 -99.200 -91.000 TRP 116 1.040 -2.932 -3.783 24.087 -99.200 -91.000 TRP6 116 1.020 -0.627 -3.276 23.901 -99.200 -91.000 PHE 135 1.000 30.811 13.593 0.863 -99.200 -91.000 TYR 158 0.840 18.544 14.138 3.034 -99.200 -91.000 PHE 159 1.000 15.057 18.280 9.895 -99.200 -91.000 TRP 167 1.040 21.561 8.065 -10.948 -99.200 -91.000 TRP6 167 1.020 23.848 7.962 -10.390 -99.200 -91.000 HIS 177 0.900 16.846 0.031 -4.812 -99.200 -91.000 PHE 179 1.000 19.254 0.402 -2.063 -99.200 -91.000 TYR 189 0.840 15.703 12.364 7.874 -99.200 -91.000 TYR 207 0.840 27.608 5.954 -16.438 -99.200 -91.000 HIS 213 0.900 17.048 19.486 1.299 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mlwH1 GLN 1 HA 0.07 -0.09 0.24 -0.75 4.36 3.82 3mlwH1 GLN 1 HB2 0.06 0.03 -0.06 -0.04 2.15 2.14 3mlwH1 GLN 1 HB3 0.05 -0.03 0.04 -0.04 2.02 2.04 3mlwH1 GLN 1 HG2 0.05 -0.02 0.07 -0.04 2.40 2.46 3mlwH1 GLN 1 HG3 0.05 -0.01 0.01 -0.04 2.39 2.40 3mlwH1 GLN 1 HE21 0.03 -0.01 0.02 -0.04 6.97 6.97 3mlwH1 GLN 1 HE22 0.04 0.00 0.03 -0.04 7.69 7.73 3mlwH1 VAL 2 H 0.09 0.03 0.11 -0.55 8.24 7.92 3mlwH1 VAL 2 HA 0.17 0.20 0.60 -0.75 4.13 4.35 3mlwH1 VAL 2 HB 0.08 -0.06 0.08 -0.04 2.12 2.17 3mlwH1 VAL 2 HG13 -0.02 -0.02 -0.13 -0.04 0.97 0.77 3mlwH1 VAL 2 HG23 0.08 0.03 0.07 -0.04 0.95 1.08 3mlwH1 GLN 3 H 0.20 0.36 0.27 -0.55 8.47 8.75 3mlwH1 GLN 3 HA 0.09 0.10 0.85 -0.75 4.36 4.65 3mlwH1 GLN 3 HB2 0.08 0.17 -0.35 -0.04 2.15 2.01 3mlwH1 GLN 3 HB3 0.09 -0.06 0.02 -0.04 2.02 2.04 3mlwH1 GLN 3 HG2 0.07 -0.05 -0.20 -0.04 2.40 2.18 3mlwH1 GLN 3 HG3 0.07 0.01 -0.01 -0.04 2.39 2.42 3mlwH1 GLN 3 HE21 0.04 -0.02 -0.03 -0.04 6.97 6.92 3mlwH1 GLN 3 HE22 0.05 -0.01 -0.03 -0.04 7.69 7.66 3mlwH1 LEU 4 H 0.09 0.27 0.09 -0.55 8.37 8.27 3mlwH1 LEU 4 HA 0.11 0.26 0.73 -0.75 4.35 4.69 3mlwH1 LEU 4 HB2 0.07 0.07 -0.15 -0.04 1.64 1.58 3mlwH1 LEU 4 HB3 0.03 -0.07 -0.20 -0.04 1.64 1.35 3mlwH1 LEU 4 HG 0.09 -0.02 -0.31 -0.04 1.64 1.36 3mlwH1 LEU 4 HD13 -0.04 -0.01 -0.32 -0.04 0.93 0.51 3mlwH1 LEU 4 HD23 0.20 0.03 -0.15 -0.04 0.89 0.92 3mlwH1 VAL 5 H 0.05 0.55 0.13 -0.55 8.24 8.42 3mlwH1 VAL 5 HA 0.06 0.05 1.06 -0.75 4.13 4.56 3mlwH1 VAL 5 HB 0.05 0.02 -0.01 -0.04 2.12 2.14 3mlwH1 VAL 5 HG13 0.04 0.00 0.01 -0.04 0.97 0.98 3mlwH1 VAL 5 HG23 0.04 0.00 -0.08 -0.04 0.95 0.88 3mlwH1 GLN 6 H 0.08 0.06 0.22 -0.55 8.47 8.28 3mlwH1 GLN 6 HA 0.09 0.22 0.61 -0.75 4.36 4.53 3mlwH1 GLN 6 HB2 0.11 0.01 0.04 -0.04 2.15 2.27 3mlwH1 GLN 6 HB3 0.16 -0.06 0.11 -0.04 2.02 2.19 3mlwH1 GLN 6 HG2 0.10 0.13 0.05 -0.04 2.40 2.65 3mlwH1 GLN 6 HG3 0.09 -0.11 0.03 -0.04 2.39 2.35 3mlwH1 GLN 6 HE21 0.42 0.26 -0.05 -0.04 6.97 7.56 3mlwH1 GLN 6 HE22 0.40 0.09 -0.01 -0.04 7.69 8.12 3mlwH1 SER 7 H 0.13 0.13 0.23 -0.55 8.46 8.41 3mlwH1 SER 7 HA 0.06 0.17 0.27 -0.75 4.49 4.24 3mlwH1 SER 7 HB2 0.08 0.06 0.10 -0.04 3.95 4.14 3mlwH1 SER 7 HB3 0.10 -0.15 0.16 -0.04 3.93 4.00 3mlwH1 GLY 8 H 0.09 -0.06 0.07 -0.55 8.43 7.98 3mlwH1 GLY 8 HA2 0.05 -0.04 0.41 -0.51 4.01 3.93 3mlwH1 GLY 8 HA3 0.05 0.26 0.72 -0.51 4.01 4.53 3mlwH1 ALA 9 H 0.03 0.05 0.20 -0.55 8.40 8.14 3mlwH1 ALA 9 HA 0.03 0.24 0.33 -0.75 4.34 4.19 3mlwH1 ALA 9 HB3 0.02 -0.02 0.11 -0.04 1.41 1.48 3mlwH1 GLU 10 H 0.01 0.49 0.35 -0.55 8.60 8.90 3mlwH1 GLU 10 HA -0.00 0.15 0.96 -0.75 4.29 4.64 3mlwH1 GLU 10 HB2 -0.05 -0.07 0.11 -0.04 2.09 2.04 3mlwH1 GLU 10 HB3 -0.05 0.00 -0.01 -0.04 1.99 1.89 3mlwH1 GLU 10 HG2 0.02 0.22 -0.30 -0.04 2.34 2.23 3mlwH1 GLU 10 HG3 0.00 -0.04 -0.02 -0.04 2.34 2.24 3mlwH1 VAL 11 H -0.01 0.23 0.17 -0.55 8.24 8.08 3mlwH1 VAL 11 HA -0.02 0.17 1.01 -0.75 4.13 4.54 3mlwH1 VAL 11 HB 0.00 0.00 0.13 -0.04 2.12 2.22 3mlwH1 VAL 11 HG13 0.02 0.00 -0.06 -0.04 0.97 0.89 3mlwH1 VAL 11 HG23 0.01 -0.01 -0.08 -0.04 0.95 0.82 3mlwH1 LYS 12 H -0.03 0.59 0.32 -0.55 8.42 8.75 3mlwH1 LYS 12 HA -0.03 0.15 0.87 -0.75 4.32 4.56 3mlwH1 LYS 12 HB2 -0.12 0.03 -0.09 -0.04 1.87 1.65 3mlwH1 LYS 12 HB3 -0.08 0.00 0.04 -0.04 1.79 1.71 3mlwH1 LYS 12 HG2 -0.07 -0.11 -0.67 -0.04 1.46 0.56 3mlwH1 LYS 12 HG3 -0.13 -0.01 -0.22 -0.04 1.46 1.06 3mlwH1 LYS 12 HD2 -0.05 0.00 -0.03 -0.04 1.69 1.57 3mlwH1 LYS 12 HD3 -0.04 0.08 0.03 -0.04 1.68 1.72 3mlwH1 LYS 12 HE2 -0.03 -0.03 -0.04 -0.04 2.99 2.84 3mlwH1 LYS 12 HE3 -0.05 -0.01 -0.02 -0.04 2.99 2.87 3mlwH1 LYS 13 H -0.04 0.17 0.16 -0.55 8.42 8.16 3mlwH1 LYS 13 HA -0.03 0.22 1.02 -0.75 4.32 4.78 3mlwH1 LYS 13 HB2 -0.02 -0.03 0.05 -0.04 1.87 1.83 3mlwH1 LYS 13 HB3 -0.03 0.07 0.11 -0.04 1.79 1.89 3mlwH1 LYS 13 HG2 0.01 0.06 -0.07 -0.04 1.46 1.42 3mlwH1 LYS 13 HG3 0.00 -0.04 -0.10 -0.04 1.46 1.27 3mlwH1 LYS 13 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.62 3mlwH1 LYS 13 HD3 -0.01 0.02 -0.00 -0.04 1.68 1.65 3mlwH1 LYS 13 HE2 0.04 -0.01 -0.06 -0.04 2.99 2.93 3mlwH1 LYS 13 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.93 3mlwH1 ALA 14 H -0.06 0.39 0.17 -0.55 8.40 8.36 3mlwH1 ALA 14 HA -0.07 0.00 0.16 -0.75 4.34 3.68 3mlwH1 ALA 14 HB3 -0.06 -0.01 0.03 -0.04 1.41 1.34 3mlwH1 GLY 15 H -0.05 0.65 0.21 -0.55 8.43 8.69 3mlwH1 GLY 15 HA2 -0.02 -0.01 0.29 -0.51 4.01 3.76 3mlwH1 GLY 15 HA3 -0.03 0.12 0.66 -0.51 4.01 4.26 3mlwH1 GLU 16 H -0.05 0.35 -0.14 -0.55 8.60 8.22 3mlwH1 GLU 16 HA -0.02 0.08 0.57 -0.75 4.29 4.17 3mlwH1 GLU 16 HB2 -0.05 -0.02 0.05 -0.04 2.09 2.03 3mlwH1 GLU 16 HB3 -0.03 0.05 0.10 -0.04 1.99 2.07 3mlwH1 GLU 16 HG2 -0.02 0.01 -0.06 -0.04 2.34 2.23 3mlwH1 GLU 16 HG3 -0.03 0.15 -0.14 -0.04 2.34 2.27 3mlwH1 SER 17 H -0.01 0.08 0.20 -0.55 8.46 8.18 3mlwH1 SER 17 HA 0.04 0.06 0.49 -0.75 4.49 4.33 3mlwH1 SER 17 HB2 0.01 0.14 0.21 -0.04 3.95 4.28 3mlwH1 SER 17 HB3 0.01 -0.11 0.10 -0.04 3.93 3.89 3mlwH1 LEU 18 H 0.14 0.47 0.23 -0.55 8.37 8.66 3mlwH1 LEU 18 HA 0.04 0.12 0.67 -0.75 4.35 4.42 3mlwH1 LEU 18 HB2 -0.11 0.10 -0.25 -0.04 1.64 1.34 3mlwH1 LEU 18 HB3 -0.12 -0.08 -0.14 -0.04 1.64 1.25 3mlwH1 LEU 18 HG 0.09 -0.03 -0.39 -0.04 1.64 1.27 3mlwH1 LEU 18 HD13 -0.02 -0.03 0.01 -0.04 0.93 0.84 3mlwH1 LEU 18 HD23 -0.60 -0.01 -0.19 -0.04 0.89 0.04 3mlwH1 GLU 19 H 0.09 0.30 0.18 -0.55 8.60 8.62 3mlwH1 GLU 19 HA 0.13 0.27 0.79 -0.75 4.29 4.72 3mlwH1 GLU 19 HB2 0.02 0.01 0.01 -0.04 2.09 2.10 3mlwH1 GLU 19 HB3 0.05 -0.04 -0.01 -0.04 1.99 1.95 3mlwH1 GLU 19 HG2 0.24 0.07 -0.22 -0.04 2.34 2.39 3mlwH1 GLU 19 HG3 0.02 -0.04 -0.14 -0.04 2.34 2.15 3mlwH1 ILE 20 H 0.04 0.68 0.32 -0.55 8.25 8.74 3mlwH1 ILE 20 HA 0.13 0.19 0.45 -0.75 4.18 4.20 3mlwH1 ILE 20 HB 0.14 -0.08 0.11 -0.04 1.89 2.03 3mlwH1 ILE 20 HG12 0.26 0.04 -0.08 -0.04 1.49 1.66 3mlwH1 ILE 20 HG13 -0.32 -0.11 0.06 -0.04 1.21 0.80 3mlwH1 ILE 20 HG23 0.10 0.02 -0.06 -0.04 0.93 0.95 3mlwH1 ILE 20 HD13 0.08 0.01 -0.08 -0.04 0.88 0.84 3mlwH1 SER 21 H 0.15 0.10 0.21 -0.55 8.46 8.36 3mlwH1 SER 21 HA -0.02 0.40 1.07 -0.75 4.49 5.19 3mlwH1 SER 21 HB2 -0.31 -0.02 -0.00 -0.04 3.95 3.57 3mlwH1 SER 21 HB3 0.08 -0.00 -0.17 -0.04 3.93 3.80 3mlwH1 CYS 22 H -0.10 0.31 0.21 -0.55 8.50 8.37 3mlwH1 CYS 22 HA 0.05 0.09 0.54 -0.75 4.58 4.51 3mlwH1 CYS 22 HB2 -0.06 0.03 -0.14 -0.04 2.97 2.76 3mlwH1 CYS 22 HB3 0.00 0.03 -0.00 -0.04 2.97 2.96 3mlwH1 LYS 23 H -0.00 0.57 0.19 -0.55 8.42 8.62 3mlwH1 LYS 23 HA -0.21 0.22 1.10 -0.75 4.32 4.68 3mlwH1 LYS 23 HB2 -0.09 -0.10 0.02 -0.04 1.87 1.66 3mlwH1 LYS 23 HB3 -0.04 0.00 0.21 -0.04 1.79 1.93 3mlwH1 LYS 23 HG2 -0.12 0.09 -0.28 -0.04 1.46 1.11 3mlwH1 LYS 23 HG3 -0.19 0.22 -0.01 -0.04 1.46 1.44 3mlwH1 LYS 23 HD2 -0.05 -0.05 -0.02 -0.04 1.69 1.53 3mlwH1 LYS 23 HD3 -0.03 -0.07 -0.02 -0.04 1.68 1.52 3mlwH1 LYS 23 HE2 -0.03 -0.07 -0.03 -0.04 2.99 2.82 3mlwH1 LYS 23 HE3 -0.05 0.00 -0.08 -0.04 2.99 2.81 3mlwH1 GLY 24 H -0.21 0.35 0.37 -0.55 8.43 8.40 3mlwH1 GLY 24 HA2 0.21 0.39 0.96 -0.51 4.01 5.06 3mlwH1 GLY 24 HA3 0.45 -0.08 0.38 -0.51 4.01 4.26 3mlwH1 SER 25 H 0.19 0.49 0.42 -0.55 8.46 9.01 3mlwH1 SER 25 HA -0.02 0.10 0.68 -0.75 4.49 4.50 3mlwH1 SER 25 HB2 0.02 -0.07 0.14 -0.04 3.95 4.00 3mlwH1 SER 25 HB3 -0.01 0.11 -0.03 -0.04 3.93 3.95 3mlwH1 GLY 26 H 0.04 0.14 0.18 -0.55 8.43 8.25 3mlwH1 GLY 26 HA2 0.08 0.00 0.32 -0.51 4.01 3.90 3mlwH1 GLY 26 HA3 0.12 0.26 0.42 -0.51 4.01 4.30 3mlwH1 TYR 27 H 0.05 0.21 -0.20 -0.55 8.29 7.81 3mlwH1 TYR 27 HA 0.05 0.09 0.19 -0.75 4.56 4.14 3mlwH1 TYR 27 HB2 0.07 -0.03 0.09 -0.04 3.06 3.15 3mlwH1 TYR 27 HB3 0.08 0.18 -0.10 -0.04 2.98 3.09 3mlwH1 TYR 27 HD2 0.10 0.06 -0.23 -0.04 7.15 7.03 3mlwH1 TYR 27 HE2 0.11 -0.01 -0.13 -0.04 6.85 6.78 3mlwH1 THR 28 H 0.17 0.20 0.03 -0.55 8.28 8.13 3mlwH1 THR 28 HA -0.10 0.14 0.73 -0.75 4.39 4.42 3mlwH1 THR 28 HB -0.00 0.00 0.18 -0.04 4.32 4.46 3mlwH1 THR 28 HG23 -0.06 -0.02 -0.07 -0.04 1.22 1.04 3mlwH1 PHE 29 H -0.22 0.34 0.11 -0.55 8.34 8.02 3mlwH1 PHE 29 HA -0.95 0.05 0.13 -0.75 4.62 3.09 3mlwH1 PHE 29 HB2 -0.40 0.14 0.08 -0.04 3.15 2.92 3mlwH1 PHE 29 HB3 -0.24 -0.01 0.08 -0.04 3.06 2.85 3mlwH1 PHE 29 HD2 -0.14 -0.03 -0.13 -0.04 7.28 6.94 3mlwH1 PHE 29 HE2 -0.03 -0.04 -0.16 -0.04 7.38 7.11 3mlwH1 PHE 29 HZ -0.03 -0.04 -0.28 -0.04 7.32 6.93 3mlwH1 THR 30 H -0.10 0.07 -0.40 -0.55 8.28 7.31 3mlwH1 THR 30 HA -0.34 0.09 0.32 -0.75 4.39 3.71 3mlwH1 THR 30 HB -0.03 0.01 -0.04 -0.04 4.32 4.22 3mlwH1 THR 30 HG23 -0.07 -0.01 -0.11 -0.04 1.22 0.99 3mlwH1 ASP 31 H -0.23 0.48 -0.44 -0.55 8.40 7.66 3mlwH1 ASP 31 HA -0.22 0.08 0.59 -0.75 4.63 4.31 3mlwH1 ASP 31 HB2 -0.29 0.13 0.10 -0.04 2.71 2.61 3mlwH1 ASP 31 HB3 -0.73 -0.03 -0.03 -0.04 2.70 1.86 3mlwH1 HIS 32 H -0.21 0.24 -0.06 -0.55 8.41 7.84 3mlwH1 HIS 32 HA 0.08 0.18 0.96 -0.75 4.63 5.09 3mlwH1 HIS 32 HB2 0.01 -0.04 -0.07 -0.04 3.26 3.13 3mlwH1 HIS 32 HB3 0.09 0.14 -0.04 -0.04 3.20 3.35 3mlwH1 HIS 32 HD2 -0.08 -0.02 -0.12 -0.04 6.97 6.70 3mlwH1 HIS 32 HE1 0.11 -0.02 -0.06 -0.04 7.75 7.74 3mlwH1 TRP 33 H 0.49 0.15 0.20 -0.55 7.97 8.26 3mlwH1 TRP 33 HA 0.06 0.14 0.61 -0.75 4.62 4.67 3mlwH1 TRP 33 HB2 0.13 -0.05 0.14 -0.04 3.23 3.40 3mlwH1 TRP 33 HB3 0.16 0.03 -0.05 -0.04 3.23 3.32 3mlwH1 TRP 33 HD1 0.19 0.06 0.12 -0.04 7.22 7.56 3mlwH1 TRP 33 HE1 -0.04 0.01 0.01 -0.04 10.20 10.14 3mlwH1 TRP 33 HE3 0.17 0.09 -0.41 -0.04 7.59 7.40 3mlwH1 TRP 33 HZ2 -0.10 0.00 -0.07 -0.04 7.44 7.24 3mlwH1 TRP 33 HZ3 0.09 0.06 -0.41 -0.04 7.13 6.82 3mlwH1 TRP 33 HH2 0.02 -0.01 -0.21 -0.04 7.19 6.95 3mlwH1 ILE 34 H 0.19 0.57 0.42 -0.55 8.25 8.87 3mlwH1 ILE 34 HA 0.05 0.21 0.91 -0.75 4.18 4.59 3mlwH1 ILE 34 HB -0.02 -0.02 0.11 -0.04 1.89 1.93 3mlwH1 ILE 34 HG12 -0.02 -0.05 -0.10 -0.04 1.49 1.28 3mlwH1 ILE 34 HG13 -0.04 0.01 -0.05 -0.04 1.21 1.09 3mlwH1 ILE 34 HG23 -0.33 -0.03 -0.18 -0.04 0.93 0.35 3mlwH1 ILE 34 HD13 -0.33 0.04 -0.17 -0.04 0.88 0.37 3mlwH1 ALA 35 H -0.11 0.55 0.30 -0.55 8.40 8.60 3mlwH1 ALA 35 HA 0.06 0.21 1.13 -0.75 4.34 4.99 3mlwH1 ALA 35 HB3 0.11 -0.01 0.03 -0.04 1.41 1.50 3mlwH1 TRP 36 H 0.01 0.57 0.33 -0.55 7.97 8.34 3mlwH1 TRP 36 HA -0.03 0.31 1.10 -0.75 4.62 5.24 3mlwH1 TRP 36 HB2 -0.11 -0.03 0.00 -0.04 3.23 3.05 3mlwH1 TRP 36 HB3 0.02 0.03 -0.07 -0.04 3.23 3.17 3mlwH1 TRP 36 HD1 -0.04 0.00 -0.27 -0.04 7.22 6.87 3mlwH1 TRP 36 HE1 0.01 -0.01 -0.32 -0.04 10.20 9.84 3mlwH1 TRP 36 HE3 0.10 0.09 -0.21 -0.04 7.59 7.53 3mlwH1 TRP 36 HZ2 -0.03 0.06 -0.57 -0.04 7.44 6.86 3mlwH1 TRP 36 HZ3 0.08 -0.02 -0.28 -0.04 7.13 6.87 3mlwH1 TRP 36 HH2 0.00 0.05 -0.51 -0.04 7.19 6.69 3mlwH1 VAL 37 H 0.30 0.69 0.32 -0.55 8.24 9.00 3mlwH1 VAL 37 HA 0.18 0.23 1.04 -0.75 4.13 4.82 3mlwH1 VAL 37 HB 0.35 -0.07 0.03 -0.04 2.12 2.40 3mlwH1 VAL 37 HG13 0.29 0.01 -0.18 -0.04 0.97 1.05 3mlwH1 VAL 37 HG23 -0.11 -0.00 -0.27 -0.04 0.95 0.52 3mlwH1 ARG 38 H 0.18 0.64 0.39 -0.55 8.46 9.11 3mlwH1 ARG 38 HA -0.11 0.32 1.04 -0.75 4.34 4.84 3mlwH1 ARG 38 HB2 0.24 -0.03 -0.07 -0.04 1.90 2.00 3mlwH1 ARG 38 HB3 0.12 -0.01 0.09 -0.04 1.80 1.95 3mlwH1 ARG 38 HG2 -0.05 -0.05 -0.32 -0.04 1.67 1.22 3mlwH1 ARG 38 HG3 -0.48 0.04 -0.13 -0.04 1.67 1.06 3mlwH1 ARG 38 HD2 0.14 0.10 -0.14 -0.04 3.22 3.28 3mlwH1 ARG 38 HD3 0.36 -0.04 -0.10 -0.04 3.22 3.40 3mlwH1 GLN 39 H -0.18 0.53 0.21 -0.55 8.47 8.49 3mlwH1 GLN 39 HA 0.04 0.26 0.76 -0.75 4.36 4.67 3mlwH1 GLN 39 HB2 0.17 -0.06 -0.24 -0.04 2.15 1.98 3mlwH1 GLN 39 HB3 0.12 -0.09 0.09 -0.04 2.02 2.10 3mlwH1 GLN 39 HG2 0.06 -0.02 -0.35 -0.04 2.40 2.05 3mlwH1 GLN 39 HG3 0.06 0.18 -0.25 -0.04 2.39 2.34 3mlwH1 GLN 39 HE21 0.03 -0.07 -0.06 -0.04 6.97 6.84 3mlwH1 GLN 39 HE22 0.04 0.18 -0.01 -0.04 7.69 7.85 3mlwH1 VAL 40 H 0.01 0.16 0.05 -0.55 8.24 7.90 3mlwH1 VAL 40 HA -0.03 0.21 0.75 -0.75 4.13 4.31 3mlwH1 VAL 40 HB 0.01 -0.10 0.10 -0.04 2.12 2.09 3mlwH1 VAL 40 HG13 0.01 0.06 0.00 -0.04 0.97 1.00 3mlwH1 VAL 40 HG23 0.01 0.03 0.02 -0.04 0.95 0.97 3mlwH1 PRO 41 HA 0.02 -0.02 0.42 -0.51 4.44 4.35 3mlwH1 PRO 41 HB2 0.03 0.02 0.13 -0.04 2.28 2.41 3mlwH1 PRO 41 HB3 0.03 0.02 0.08 -0.04 2.02 2.10 3mlwH1 PRO 41 HG2 0.02 0.03 0.05 -0.04 2.03 2.09 3mlwH1 PRO 41 HG3 0.01 0.01 0.07 -0.04 2.03 2.08 3mlwH1 PRO 41 HD2 0.00 0.20 0.22 -0.04 3.68 4.06 3mlwH1 PRO 41 HD3 -0.02 0.09 0.27 -0.04 3.65 3.95 3mlwH1 GLY 42 H 0.03 0.11 0.18 -0.55 8.43 8.19 3mlwH1 GLY 42 HA2 0.03 -0.04 0.40 -0.51 4.01 3.88 3mlwH1 GLY 42 HA3 0.03 0.08 0.49 -0.51 4.01 4.09 3mlwH1 LYS 43 H 0.02 0.56 -0.47 -0.55 8.42 7.97 3mlwH1 LYS 43 HA 0.02 0.09 0.77 -0.75 4.32 4.44 3mlwH1 LYS 43 HB2 0.03 0.02 0.07 -0.04 1.87 1.95 3mlwH1 LYS 43 HB3 0.03 -0.12 0.16 -0.04 1.79 1.81 3mlwH1 LYS 43 HG2 0.02 0.15 -0.14 -0.04 1.46 1.45 3mlwH1 LYS 43 HG3 0.02 -0.04 -0.01 -0.04 1.46 1.38 3mlwH1 LYS 43 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.62 3mlwH1 LYS 43 HD3 0.02 -0.04 0.01 -0.04 1.68 1.62 3mlwH1 LYS 43 HE2 0.02 -0.02 -0.45 -0.04 2.99 2.50 3mlwH1 LYS 43 HE3 0.02 0.02 -0.07 -0.04 2.99 2.91 3mlwH1 GLY 44 H 0.03 0.05 0.11 -0.55 8.43 8.07 3mlwH1 GLY 44 HA2 0.03 0.15 0.56 -0.51 4.01 4.24 3mlwH1 GLY 44 HA3 0.03 -0.01 0.33 -0.51 4.01 3.86 3mlwH1 LEU 45 H 0.05 0.08 0.14 -0.55 8.37 8.09 3mlwH1 LEU 45 HA 0.11 0.21 0.49 -0.75 4.35 4.41 3mlwH1 LEU 45 HB2 0.08 -0.04 0.10 -0.04 1.64 1.73 3mlwH1 LEU 45 HB3 0.15 -0.01 -0.08 -0.04 1.64 1.66 3mlwH1 LEU 45 HG 0.02 -0.02 -0.01 -0.04 1.64 1.58 3mlwH1 LEU 45 HD13 -0.04 -0.00 -0.04 -0.04 0.93 0.81 3mlwH1 LEU 45 HD23 0.09 0.01 -0.13 -0.04 0.89 0.83 3mlwH1 GLU 46 H 0.14 0.63 0.36 -0.55 8.60 9.19 3mlwH1 GLU 46 HA 0.16 0.11 0.96 -0.75 4.29 4.77 3mlwH1 GLU 46 HB2 0.10 0.04 -0.07 -0.04 2.09 2.11 3mlwH1 GLU 46 HB3 0.11 0.02 0.11 -0.04 1.99 2.19 3mlwH1 GLU 46 HG2 0.13 -0.01 -0.27 -0.04 2.34 2.14 3mlwH1 GLU 46 HG3 0.17 -0.02 0.02 -0.04 2.34 2.46 3mlwH1 TRP 47 H 0.33 0.16 0.14 -0.55 7.97 8.05 3mlwH1 TRP 47 HA 0.06 0.10 0.78 -0.75 4.62 4.81 3mlwH1 TRP 47 HB2 0.04 0.02 0.12 -0.04 3.23 3.36 3mlwH1 TRP 47 HB3 0.05 0.00 0.16 -0.04 3.23 3.40 3mlwH1 TRP 47 HD1 -0.10 0.02 -0.01 -0.04 7.22 7.09 3mlwH1 TRP 47 HE1 0.06 0.03 -0.08 -0.04 10.20 10.18 3mlwH1 TRP 47 HE3 0.05 -0.01 -0.09 -0.04 7.59 7.50 3mlwH1 TRP 47 HZ2 -0.03 0.02 -0.14 -0.04 7.44 7.25 3mlwH1 TRP 47 HZ3 0.03 0.04 -0.18 -0.04 7.13 6.98 3mlwH1 TRP 47 HH2 -0.03 0.03 -0.18 -0.04 7.19 6.97 3mlwH1 MET 48 H -0.28 0.65 0.51 -0.55 8.47 8.81 3mlwH1 MET 48 HA -0.13 0.11 0.77 -0.75 4.52 4.52 3mlwH1 MET 48 HB2 -0.00 0.21 0.07 -0.04 2.15 2.39 3mlwH1 MET 48 HB3 -0.07 -0.06 0.01 -0.04 2.03 1.87 3mlwH1 MET 48 HG2 0.08 -0.01 -0.09 -0.04 2.63 2.58 3mlwH1 MET 48 HG3 0.14 0.03 -0.09 -0.04 2.56 2.59 3mlwH1 MET 48 HE3 -0.02 -0.00 -0.09 -0.04 2.10 1.94 3mlwH1 GLY 49 H -1.83 0.10 0.21 -0.55 8.43 6.36 3mlwH1 GLY 49 HA2 -2.30 0.03 0.35 -0.51 4.01 1.58 3mlwH1 GLY 49 HA3 -0.59 0.21 1.10 -0.51 4.01 4.22 3mlwH1 MET 50 H -0.12 0.60 0.39 -0.55 8.47 8.80 3mlwH1 MET 50 HA 0.19 0.17 1.04 -0.75 4.52 5.17 3mlwH1 MET 50 HB2 0.44 0.06 -0.04 -0.04 2.15 2.57 3mlwH1 MET 50 HB3 0.37 -0.02 -0.25 -0.04 2.03 2.09 3mlwH1 MET 50 HG2 0.28 -0.00 0.01 -0.04 2.63 2.88 3mlwH1 MET 50 HG3 0.03 -0.02 -0.16 -0.04 2.56 2.37 3mlwH1 MET 50 HE3 0.01 0.01 -0.16 -0.04 2.10 1.93 3mlwH1 ILE 51 H 0.38 0.77 0.42 -0.55 8.25 9.27 3mlwH1 ILE 51 HA 0.24 0.26 0.92 -0.75 4.18 4.84 3mlwH1 ILE 51 HB 0.26 -0.03 -0.15 -0.04 1.89 1.93 3mlwH1 ILE 51 HG12 0.10 0.06 -0.18 -0.04 1.49 1.43 3mlwH1 ILE 51 HG13 0.17 -0.09 -0.38 -0.04 1.21 0.87 3mlwH1 ILE 51 HG23 0.13 -0.02 -0.21 -0.04 0.93 0.79 3mlwH1 ILE 51 HD13 0.08 0.01 -0.30 -0.04 0.88 0.63 3mlwH1 TYR 52 H 0.01 0.77 0.15 -0.55 8.29 8.67 3mlwH1 TYR 52 HA -0.53 0.24 0.98 -0.75 4.56 4.49 3mlwH1 TYR 52 HB2 -2.58 0.06 -0.02 -0.04 3.06 0.47 3mlwH1 TYR 52 HB3 -0.71 -0.15 0.17 -0.04 2.98 2.25 3mlwH1 TYR 52 HD2 -1.44 -0.19 -0.02 -0.04 7.15 5.46 3mlwH1 TYR 52 HE2 -0.32 0.04 0.04 -0.04 6.85 6.57 3mlwH1 PRO 52 HA -0.09 0.02 0.17 -0.51 4.44 4.02 3mlwH1 PRO 52 HB2 -0.49 0.03 -0.09 -0.04 2.28 1.68 3mlwH1 PRO 52 HB3 -0.08 -0.03 -0.15 -0.04 2.02 1.72 3mlwH1 PRO 52 HG2 -0.90 0.32 0.02 -0.04 2.03 1.43 3mlwH1 PRO 52 HG3 -0.34 -0.05 -0.08 -0.04 2.03 1.52 3mlwH1 PRO 52 HD2 -0.91 0.16 -0.12 -0.04 3.68 2.77 3mlwH1 PRO 52 HD3 -0.33 0.24 0.02 -0.04 3.65 3.54 3mlwH1 GLY 53 H -0.97 0.12 -0.43 -0.55 8.43 6.60 3mlwH1 GLY 53 HA2 -0.13 0.04 0.43 -0.51 4.01 3.84 3mlwH1 GLY 53 HA3 -0.01 0.05 0.31 -0.51 4.01 3.84 3mlwH1 ASP 54 H 0.12 0.10 -0.04 -0.55 8.40 8.04 3mlwH1 ASP 54 HA 0.01 0.23 0.86 -0.75 4.63 4.98 3mlwH1 ASP 54 HB2 0.01 0.02 0.15 -0.04 2.71 2.84 3mlwH1 ASP 54 HB3 0.01 0.03 -0.07 -0.04 2.70 2.63 3mlwH1 SER 55 H -0.02 0.45 -0.02 -0.55 8.46 8.32 3mlwH1 SER 55 HA 0.01 -0.02 0.15 -0.75 4.49 3.88 3mlwH1 SER 55 HB2 0.03 0.03 -0.11 -0.04 3.95 3.85 3mlwH1 SER 55 HB3 0.02 0.16 -0.14 -0.04 3.93 3.93 3mlwH1 ASP 56 H 0.00 -0.01 -0.27 -0.55 8.40 7.58 3mlwH1 ASP 56 HA 0.05 0.14 0.68 -0.75 4.63 4.74 3mlwH1 ASP 56 HB2 0.01 0.03 0.04 -0.04 2.71 2.74 3mlwH1 ASP 56 HB3 -0.02 -0.09 0.03 -0.04 2.70 2.59 3mlwH1 THR 57 H 0.04 0.22 0.25 -0.55 8.28 8.25 3mlwH1 THR 57 HA 0.16 0.27 1.13 -0.75 4.39 5.20 3mlwH1 THR 57 HB -0.48 0.05 0.07 -0.04 4.32 3.92 3mlwH1 THR 57 HG23 0.01 0.03 -0.16 -0.04 1.22 1.07 3mlwH1 ARG 58 H -0.05 0.58 0.29 -0.55 8.46 8.73 3mlwH1 ARG 58 HA -0.06 0.15 0.77 -0.75 4.34 4.44 3mlwH1 ARG 58 HB2 0.07 0.02 -0.11 -0.04 1.90 1.83 3mlwH1 ARG 58 HB3 0.11 -0.08 0.08 -0.04 1.80 1.88 3mlwH1 ARG 58 HG2 0.26 -0.00 -0.18 -0.04 1.67 1.71 3mlwH1 ARG 58 HG3 0.09 0.04 0.07 -0.04 1.67 1.83 3mlwH1 ARG 58 HD2 0.02 -0.01 -0.05 -0.04 3.22 3.13 3mlwH1 ARG 58 HD3 0.07 -0.03 -0.06 -0.04 3.22 3.16 3mlwH1 TYR 59 H 0.03 0.20 0.12 -0.55 8.29 8.09 3mlwH1 TYR 59 HA -0.19 0.14 0.96 -0.75 4.56 4.71 3mlwH1 TYR 59 HB2 -0.01 -0.01 0.10 -0.04 3.06 3.09 3mlwH1 TYR 59 HB3 -0.07 0.13 0.07 -0.04 2.98 3.07 3mlwH1 TYR 59 HD2 -0.07 0.06 0.00 -0.04 7.15 7.10 3mlwH1 TYR 59 HE2 -0.06 -0.01 -0.08 -0.04 6.85 6.66 3mlwH1 SER 60 H -0.23 0.50 0.08 -0.55 8.46 8.27 3mlwH1 SER 60 HA 0.27 0.06 0.43 -0.75 4.49 4.49 3mlwH1 SER 60 HB2 -0.04 0.09 -0.07 -0.04 3.95 3.89 3mlwH1 SER 60 HB3 -0.05 0.04 0.15 -0.04 3.93 4.03 3mlwH1 PRO 61 HA 0.09 0.12 0.31 -0.51 4.44 4.46 3mlwH1 PRO 61 HB2 0.08 0.01 -0.01 -0.04 2.28 2.33 3mlwH1 PRO 61 HB3 0.08 0.03 0.11 -0.04 2.02 2.20 3mlwH1 PRO 61 HG2 0.12 0.02 0.09 -0.04 2.03 2.21 3mlwH1 PRO 61 HG3 0.13 0.06 0.11 -0.04 2.03 2.29 3mlwH1 PRO 61 HD2 0.21 0.07 0.18 -0.04 3.68 4.10 3mlwH1 PRO 61 HD3 0.29 0.13 0.24 -0.04 3.65 4.26 3mlwH1 SER 62 H 0.08 0.05 -0.48 -0.55 8.46 7.56 3mlwH1 SER 62 HA 0.03 0.25 0.79 -0.75 4.49 4.81 3mlwH1 SER 62 HB2 0.04 -0.01 0.14 -0.04 3.95 4.08 3mlwH1 SER 62 HB3 0.05 -0.01 -0.04 -0.04 3.93 3.90 3mlwH1 LEU 63 H 0.01 0.59 -0.26 -0.55 8.37 8.16 3mlwH1 LEU 63 HA -0.03 0.05 0.84 -0.75 4.35 4.45 3mlwH1 LEU 63 HB2 -0.07 0.22 0.19 -0.04 1.64 1.94 3mlwH1 LEU 63 HB3 -0.22 -0.08 0.08 -0.04 1.64 1.38 3mlwH1 LEU 63 HG -0.06 0.02 0.12 -0.04 1.64 1.68 3mlwH1 LEU 63 HD13 -0.19 -0.00 0.03 -0.04 0.93 0.72 3mlwH1 LEU 63 HD23 -0.05 -0.02 0.03 -0.04 0.89 0.80 3mlwH1 GLN 64 H -0.02 0.17 0.12 -0.55 8.47 8.19 3mlwH1 GLN 64 HA -0.02 0.13 0.04 -0.75 4.36 3.75 3mlwH1 GLN 64 HB2 -0.01 -0.12 0.11 -0.04 2.15 2.09 3mlwH1 GLN 64 HB3 -0.01 0.04 0.06 -0.04 2.02 2.07 3mlwH1 GLN 64 HG2 0.00 0.03 0.03 -0.04 2.40 2.42 3mlwH1 GLN 64 HG3 0.01 0.11 0.05 -0.04 2.39 2.51 3mlwH1 GLN 64 HE21 0.02 -0.03 0.01 -0.04 6.97 6.93 3mlwH1 GLN 64 HE22 0.02 0.06 0.03 -0.04 7.69 7.76 3mlwH1 GLY 65 H -0.14 -0.01 -0.48 -0.55 8.43 7.26 3mlwH1 GLY 65 HA2 -0.19 0.10 0.28 -0.51 4.01 3.68 3mlwH1 GLY 65 HA3 -0.09 0.21 0.85 -0.51 4.01 4.48 3mlwH1 ARG 66 H -0.08 -0.04 -0.07 -0.55 8.46 7.72 3mlwH1 ARG 66 HA -0.05 0.18 0.74 -0.75 4.34 4.46 3mlwH1 ARG 66 HB2 0.03 -0.03 0.02 -0.04 1.90 1.88 3mlwH1 ARG 66 HB3 0.06 -0.05 0.05 -0.04 1.80 1.82 3mlwH1 ARG 66 HG2 0.01 0.05 -0.03 -0.04 1.67 1.66 3mlwH1 ARG 66 HG3 -0.01 -0.01 -0.16 -0.04 1.67 1.45 3mlwH1 ARG 66 HD2 0.02 0.03 -0.03 -0.04 3.22 3.20 3mlwH1 ARG 66 HD3 0.03 -0.05 -0.02 -0.04 3.22 3.14 3mlwH1 VAL 67 H -0.22 -0.08 -0.01 -0.55 8.24 7.39 3mlwH1 VAL 67 HA -0.50 0.42 1.05 -0.75 4.13 4.34 3mlwH1 VAL 67 HB -0.93 0.05 -0.01 -0.04 2.12 1.19 3mlwH1 VAL 67 HG13 -0.12 -0.04 0.01 -0.04 0.97 0.78 3mlwH1 VAL 67 HG23 -0.59 0.01 -0.14 -0.04 0.95 0.19 3mlwH1 THR 68 H -0.51 0.55 0.31 -0.55 8.28 8.08 3mlwH1 THR 68 HA -0.38 0.19 0.86 -0.75 4.39 4.30 3mlwH1 THR 68 HB -0.02 -0.00 0.06 -0.04 4.32 4.32 3mlwH1 THR 68 HG23 -0.19 0.00 -0.33 -0.04 1.22 0.66 3mlwH1 MET 69 H 0.19 0.26 0.17 -0.55 8.47 8.55 3mlwH1 MET 69 HA -0.08 0.40 1.03 -0.75 4.52 5.11 3mlwH1 MET 69 HB2 0.16 -0.03 -0.05 -0.04 2.15 2.18 3mlwH1 MET 69 HB3 0.19 -0.00 -0.08 -0.04 2.03 2.10 3mlwH1 MET 69 HG2 -0.05 0.05 -0.09 -0.04 2.63 2.50 3mlwH1 MET 69 HG3 -0.01 -0.02 -0.51 -0.04 2.56 1.98 3mlwH1 MET 69 HE3 0.04 0.02 -0.34 -0.04 2.10 1.79 3mlwH1 SER 70 H 0.16 0.46 0.33 -0.55 8.46 8.87 3mlwH1 SER 70 HA 0.11 0.19 0.64 -0.75 4.49 4.68 3mlwH1 SER 70 HB2 0.06 -0.01 0.07 -0.04 3.95 4.03 3mlwH1 SER 70 HB3 0.03 0.07 -0.23 -0.04 3.93 3.77 3mlwH1 ALA 71 H 0.13 0.26 0.12 -0.55 8.40 8.35 3mlwH1 ALA 71 HA 0.27 0.27 1.00 -0.75 4.34 5.12 3mlwH1 ALA 71 HB3 0.16 0.02 -0.15 -0.04 1.41 1.40 3mlwH1 ASP 72 H 0.22 0.62 0.23 -0.55 8.40 8.92 3mlwH1 ASP 72 HA 0.08 0.18 0.94 -0.75 4.63 5.07 3mlwH1 ASP 72 HB2 0.17 0.09 0.04 -0.04 2.71 2.97 3mlwH1 ASP 72 HB3 0.12 -0.07 0.17 -0.04 2.70 2.88 3mlwH1 LYS 73 H 0.04 0.30 0.13 -0.55 8.42 8.34 3mlwH1 LYS 73 HA 0.06 0.09 0.52 -0.75 4.32 4.23 3mlwH1 LYS 73 HB2 0.01 -0.02 0.08 -0.04 1.87 1.90 3mlwH1 LYS 73 HB3 0.01 0.01 0.08 -0.04 1.79 1.85 3mlwH1 LYS 73 HG2 0.02 0.08 0.03 -0.04 1.46 1.55 3mlwH1 LYS 73 HG3 0.03 -0.01 0.09 -0.04 1.46 1.53 3mlwH1 LYS 73 HD2 0.00 -0.09 0.06 -0.04 1.69 1.62 3mlwH1 LYS 73 HD3 -0.01 0.03 0.10 -0.04 1.68 1.75 3mlwH1 LYS 73 HE2 0.00 0.09 0.05 -0.04 2.99 3.09 3mlwH1 LYS 73 HE3 0.01 -0.11 0.06 -0.04 2.99 2.91 3mlwH1 THR 74 H 0.00 0.03 -0.19 -0.55 8.28 7.58 3mlwH1 THR 74 HA -0.02 0.13 0.40 -0.75 4.39 4.15 3mlwH1 THR 74 HB -0.00 -0.06 0.08 -0.04 4.32 4.29 3mlwH1 THR 74 HG23 -0.01 0.02 -0.08 -0.04 1.22 1.10 3mlwH1 LEU 75 H -0.03 0.03 -0.11 -0.55 8.37 7.72 3mlwH1 LEU 75 HA -0.06 0.19 0.55 -0.75 4.35 4.27 3mlwH1 LEU 75 HB2 0.01 -0.08 0.05 -0.04 1.64 1.57 3mlwH1 LEU 75 HB3 -0.04 0.04 0.04 -0.04 1.64 1.64 3mlwH1 LEU 75 HG -0.01 0.05 -0.00 -0.04 1.64 1.64 3mlwH1 LEU 75 HD13 -0.01 0.01 -0.13 -0.04 0.93 0.76 3mlwH1 LEU 75 HD23 0.05 -0.00 -0.04 -0.04 0.89 0.86 3mlwH1 SER 76 H -0.15 0.08 -0.58 -0.55 8.46 7.27 3mlwH1 SER 76 HA -0.58 0.03 0.31 -0.75 4.49 3.49 3mlwH1 SER 76 HB2 -0.33 0.15 -0.04 -0.04 3.95 3.68 3mlwH1 SER 76 HB3 -0.70 -0.04 0.26 -0.04 3.93 3.41 3mlwH1 THR 77 H -0.29 0.23 0.04 -0.55 8.28 7.71 3mlwH1 THR 77 HA -0.45 0.30 1.10 -0.75 4.39 4.59 3mlwH1 THR 77 HB -0.15 -0.12 -0.10 -0.04 4.32 3.91 3mlwH1 THR 77 HG23 -0.45 0.01 -0.24 -0.04 1.22 0.50 3mlwH1 ALA 78 H -0.09 0.65 0.38 -0.55 8.40 8.79 3mlwH1 ALA 78 HA 0.18 0.25 1.16 -0.75 4.34 5.17 3mlwH1 ALA 78 HB3 0.31 -0.00 0.02 -0.04 1.41 1.70 3mlwH1 TYR 79 H 0.33 0.67 0.36 -0.55 8.29 9.10 3mlwH1 TYR 79 HA 0.11 0.34 1.16 -0.75 4.56 5.42 3mlwH1 TYR 79 HB2 0.00 -0.10 -0.01 -0.04 3.06 2.91 3mlwH1 TYR 79 HB3 -0.05 0.06 -0.13 -0.04 2.98 2.82 3mlwH1 TYR 79 HD2 0.05 0.05 -0.32 -0.04 7.15 6.88 3mlwH1 TYR 79 HE2 0.02 -0.03 -0.18 -0.04 6.85 6.63 3mlwH1 LEU 80 H -0.49 0.63 0.30 -0.55 8.37 8.27 3mlwH1 LEU 80 HA -0.82 0.28 1.00 -0.75 4.35 4.05 3mlwH1 LEU 80 HB2 -2.76 -0.03 -0.02 -0.04 1.64 -1.21 3mlwH1 LEU 80 HB3 -1.14 -0.07 0.08 -0.04 1.64 0.48 3mlwH1 LEU 80 HG -1.86 0.00 -0.21 -0.04 1.64 -0.46 3mlwH1 LEU 80 HD13 -0.87 0.05 -0.01 -0.04 0.93 0.06 3mlwH1 LEU 80 HD23 -0.62 -0.01 -0.13 -0.04 0.89 0.08 3mlwH1 GLN 81 H -0.66 0.64 0.24 -0.55 8.47 8.14 3mlwH1 GLN 81 HA -0.18 0.25 0.99 -0.75 4.36 4.67 3mlwH1 GLN 81 HB2 -0.22 -0.06 -0.14 -0.04 2.15 1.69 3mlwH1 GLN 81 HB3 -0.13 0.06 -0.12 -0.04 2.02 1.80 3mlwH1 GLN 81 HG2 -0.07 0.05 -0.13 -0.04 2.40 2.21 3mlwH1 GLN 81 HG3 -0.10 -0.10 -0.50 -0.04 2.39 1.66 3mlwH1 GLN 81 HE21 -0.07 -0.01 -0.14 -0.04 6.97 6.71 3mlwH1 GLN 81 HE22 -0.08 0.05 -0.16 -0.04 7.69 7.46 3mlwH1 TRP 82 H 0.18 0.74 0.35 -0.55 7.97 8.70 3mlwH1 TRP 82 HA -0.11 0.27 0.84 -0.75 4.62 4.86 3mlwH1 TRP 82 HB2 -0.10 -0.02 0.04 -0.04 3.23 3.11 3mlwH1 TRP 82 HB3 -0.09 -0.07 -0.20 -0.04 3.23 2.83 3mlwH1 TRP 82 HD1 -0.09 -0.04 -0.16 -0.04 7.22 6.89 3mlwH1 TRP 82 HE1 -0.10 -0.01 -0.11 -0.04 10.20 9.94 3mlwH1 TRP 82 HE3 -0.18 0.11 -0.38 -0.04 7.59 7.10 3mlwH1 TRP 82 HZ2 -0.88 0.03 -0.14 -0.04 7.44 6.41 3mlwH1 TRP 82 HZ3 -0.33 -0.02 -0.29 -0.04 7.13 6.45 3mlwH1 TRP 82 HH2 -0.98 -0.01 -0.16 -0.04 7.19 5.99 3mlwH1 SER 82 H 0.07 0.38 0.17 -0.55 8.46 8.52 3mlwH1 SER 82 HA 0.03 0.11 0.74 -0.75 4.49 4.61 3mlwH1 SER 82 HB2 0.01 0.02 0.18 -0.04 3.95 4.12 3mlwH1 SER 82 HB3 0.01 0.02 -0.04 -0.04 3.93 3.88 3mlwH1 ARG 82 H 0.09 0.07 -0.09 -0.55 8.46 7.98 3mlwH1 ARG 82 HA 0.01 0.29 0.46 -0.75 4.34 4.35 3mlwH1 ARG 82 HB2 0.01 0.05 -0.24 -0.04 1.90 1.68 3mlwH1 ARG 82 HB3 0.02 -0.08 0.06 -0.04 1.80 1.76 3mlwH1 ARG 82 HG2 -0.00 0.04 -0.17 -0.04 1.67 1.49 3mlwH1 ARG 82 HG3 -0.00 0.16 0.04 -0.04 1.67 1.83 3mlwH1 ARG 82 HD2 -0.00 0.00 -0.02 -0.04 3.22 3.16 3mlwH1 ARG 82 HD3 0.00 -0.06 -0.03 -0.04 3.22 3.09 3mlwH1 LEU 82 H -0.03 0.71 -0.10 -0.55 8.37 8.41 3mlwH1 LEU 82 HA -0.10 -0.02 0.35 -0.75 4.35 3.83 3mlwH1 LEU 82 HB2 -0.13 0.01 0.04 -0.04 1.64 1.52 3mlwH1 LEU 82 HB3 -0.24 0.01 -0.12 -0.04 1.64 1.25 3mlwH1 LEU 82 HG -0.19 0.06 -0.09 -0.04 1.64 1.38 3mlwH1 LEU 82 HD13 -0.24 -0.00 -0.24 -0.04 0.93 0.41 3mlwH1 LEU 82 HD23 -1.10 -0.02 -0.15 -0.04 0.89 -0.42 3mlwH1 GLU 83 H -0.06 0.15 0.15 -0.55 8.60 8.28 3mlwH1 GLU 83 HA -0.05 0.17 0.56 -0.75 4.29 4.22 3mlwH1 GLU 83 HB2 -0.02 -0.06 0.17 -0.04 2.09 2.14 3mlwH1 GLU 83 HB3 -0.01 0.16 -0.02 -0.04 1.99 2.08 3mlwH1 GLU 83 HG2 0.02 0.01 -0.02 -0.04 2.34 2.31 3mlwH1 GLU 83 HG3 -0.00 -0.20 -0.15 -0.04 2.34 1.96 3mlwH1 ALA 84 H -0.04 0.20 0.09 -0.55 8.40 8.11 3mlwH1 ALA 84 HA -0.06 0.16 0.17 -0.75 4.34 3.87 3mlwH1 ALA 84 HB3 -0.06 0.03 0.09 -0.04 1.41 1.43 3mlwH1 SER 85 H -0.01 0.04 -0.22 -0.55 8.46 7.72 3mlwH1 SER 85 HA -0.00 0.18 0.48 -0.75 4.49 4.40 3mlwH1 SER 85 HB2 0.02 0.05 0.14 -0.04 3.95 4.12 3mlwH1 SER 85 HB3 0.00 0.02 0.07 -0.04 3.93 3.98 3mlwH1 ASP 86 H -0.02 0.46 -0.46 -0.55 8.40 7.83 3mlwH1 ASP 86 HA 0.15 0.11 0.62 -0.75 4.63 4.76 3mlwH1 ASP 86 HB2 -0.16 0.21 0.03 -0.04 2.71 2.74 3mlwH1 ASP 86 HB3 -0.27 -0.01 -0.01 -0.04 2.70 2.37 3mlwH1 THR 87 H -0.00 0.20 -0.30 -0.55 8.28 7.63 3mlwH1 THR 87 HA -0.01 0.16 0.47 -0.75 4.39 4.26 3mlwH1 THR 87 HB -0.00 0.01 0.26 -0.04 4.32 4.55 3mlwH1 THR 87 HG23 0.01 -0.01 0.05 -0.04 1.22 1.23 3mlwH1 ALA 88 H 0.02 0.46 0.44 -0.55 8.40 8.78 3mlwH1 ALA 88 HA -0.07 0.04 0.55 -0.75 4.34 4.10 3mlwH1 ALA 88 HB3 -0.36 0.02 -0.28 -0.04 1.41 0.75 3mlwH1 MET 89 H -0.12 0.67 0.32 -0.55 8.47 8.79 3mlwH1 MET 89 HA -0.09 0.13 0.93 -0.75 4.52 4.73 3mlwH1 MET 89 HB2 -0.04 -0.00 0.11 -0.04 2.15 2.17 3mlwH1 MET 89 HB3 -0.03 0.01 0.12 -0.04 2.03 2.08 3mlwH1 MET 89 HG2 -0.27 0.02 -0.10 -0.04 2.63 2.24 3mlwH1 MET 89 HG3 -0.62 -0.04 -0.22 -0.04 2.56 1.64 3mlwH1 MET 89 HE3 0.01 0.00 -0.03 -0.04 2.10 2.05 3mlwH1 TYR 90 H 0.04 0.52 0.20 -0.55 8.29 8.51 3mlwH1 TYR 90 HA 0.17 0.41 1.10 -0.75 4.56 5.49 3mlwH1 TYR 90 HB2 0.19 0.00 0.17 -0.04 3.06 3.38 3mlwH1 TYR 90 HB3 0.35 -0.02 -0.02 -0.04 2.98 3.25 3mlwH1 TYR 90 HD2 0.16 0.05 -0.13 -0.04 7.15 7.19 3mlwH1 TYR 90 HE2 0.10 0.05 -0.07 -0.04 6.85 6.90 3mlwH1 TYR 91 H 0.41 0.57 0.25 -0.55 8.29 8.97 3mlwH1 TYR 91 HA 0.22 0.01 0.93 -0.75 4.56 4.97 3mlwH1 TYR 91 HB2 0.32 -0.03 -0.03 -0.04 3.06 3.28 3mlwH1 TYR 91 HB3 0.35 0.08 0.04 -0.04 2.98 3.40 3mlwH1 TYR 91 HD2 0.25 0.12 -0.17 -0.04 7.15 7.30 3mlwH1 TYR 91 HE2 0.09 0.08 -0.18 -0.04 6.85 6.79 3mlwH1 CYS 92 H -0.00 0.05 0.19 -0.55 8.50 8.19 3mlwH1 CYS 92 HA -0.69 0.43 0.98 -0.75 4.58 4.54 3mlwH1 CYS 92 HB2 -1.07 0.08 0.04 -0.04 2.97 1.99 3mlwH1 CYS 92 HB3 -1.54 0.00 -0.05 -0.04 2.97 1.35 3mlwH1 ALA 93 H -0.54 0.46 0.23 -0.55 8.40 8.00 3mlwH1 ALA 93 HA -0.53 0.26 0.94 -0.75 4.34 4.25 3mlwH1 ALA 93 HB3 -1.54 -0.00 -0.14 -0.04 1.41 -0.31 3mlwH1 ARG 94 H -0.11 0.49 0.19 -0.55 8.46 8.48 3mlwH1 ARG 94 HA 0.08 0.26 1.04 -0.75 4.34 4.97 3mlwH1 ARG 94 HB2 0.03 0.13 -0.04 -0.04 1.90 1.99 3mlwH1 ARG 94 HB3 0.00 -0.07 -0.06 -0.04 1.80 1.64 3mlwH1 ARG 94 HG2 -0.07 -0.02 -0.09 -0.04 1.67 1.44 3mlwH1 ARG 94 HG3 -0.03 -0.08 0.05 -0.04 1.67 1.58 3mlwH1 ARG 94 HD2 -0.13 -0.00 -0.46 -0.04 3.22 2.59 3mlwH1 ARG 94 HD3 -0.16 0.04 -0.20 -0.04 3.22 2.86 3mlwH1 LEU 95 H 0.15 0.63 0.13 -0.55 8.37 8.74 3mlwH1 LEU 95 HA -0.26 0.00 0.08 -0.75 4.35 3.42 3mlwH1 LEU 95 HB2 0.04 0.01 -0.01 -0.04 1.64 1.63 3mlwH1 LEU 95 HB3 0.21 -0.05 0.22 -0.04 1.64 1.98 3mlwH1 LEU 95 HG -0.12 0.16 -0.20 -0.04 1.64 1.44 3mlwH1 LEU 95 HD13 -1.00 -0.01 -0.38 -0.04 0.93 -0.50 3mlwH1 LEU 95 HD23 -0.16 -0.02 -0.00 -0.04 0.89 0.66 3mlwH1 HIS 96 H -0.03 0.52 0.30 -0.55 8.41 8.65 3mlwH1 HIS 96 HA -0.16 0.06 0.49 -0.75 4.63 4.26 3mlwH1 HIS 96 HB2 -0.82 0.19 0.14 -0.04 3.26 2.74 3mlwH1 HIS 96 HB3 -0.50 -0.08 -0.23 -0.04 3.20 2.35 3mlwH1 HIS 96 HD2 -0.32 -0.04 -0.19 -0.04 6.97 6.38 3mlwH1 HIS 96 HE1 -1.72 -0.02 -0.09 -0.04 7.75 5.88 3mlwH1 TYR 97 H -0.42 0.57 0.35 -0.55 8.29 8.24 3mlwH1 TYR 97 HA -0.48 0.15 0.59 -0.75 4.56 4.07 3mlwH1 TYR 97 HB2 -0.17 0.08 -0.00 -0.04 3.06 2.92 3mlwH1 TYR 97 HB3 -0.17 -0.11 0.05 -0.04 2.98 2.70 3mlwH1 TYR 97 HD2 -0.46 -0.00 -0.01 -0.04 7.15 6.63 3mlwH1 TYR 97 HE2 -0.35 0.01 -0.06 -0.04 6.85 6.41 3mlwH1 SER 98 H -0.69 0.23 0.10 -0.55 8.46 7.56 3mlwH1 SER 98 HA -0.50 0.32 0.93 -0.75 4.49 4.49 3mlwH1 SER 98 HB2 -0.26 -0.08 0.06 -0.04 3.95 3.64 3mlwH1 SER 98 HB3 -0.22 0.03 -0.02 -0.04 3.93 3.68 3mlwH1 ASP 99 H -0.37 0.17 0.03 -0.55 8.40 7.69 3mlwH1 ASP 99 HA -0.28 0.16 0.66 -0.75 4.63 4.41 3mlwH1 ASP 99 HB2 0.00 -0.06 0.13 -0.04 2.71 2.74 3mlwH1 ASP 99 HB3 -0.01 0.06 0.06 -0.04 2.70 2.77 3mlwH1 ARG 100 H -0.03 0.15 0.15 -0.55 8.46 8.18 3mlwH1 ARG 100 HA -0.04 0.18 0.26 -0.75 4.34 3.99 3mlwH1 ARG 100 HB2 0.00 -0.03 0.15 -0.04 1.90 1.99 3mlwH1 ARG 100 HB3 -0.00 0.04 0.10 -0.04 1.80 1.90 3mlwH1 ARG 100 HG2 -0.01 0.05 0.05 -0.04 1.67 1.72 3mlwH1 ARG 100 HG3 0.00 0.00 0.05 -0.04 1.67 1.68 3mlwH1 ARG 100 HD2 0.01 -0.01 0.04 -0.04 3.22 3.22 3mlwH1 ARG 100 HD3 0.01 0.03 0.04 -0.04 3.22 3.26 3mlwH1 SER 100 H -0.05 -0.05 -0.69 -0.55 8.46 7.13 3mlwH1 SER 100 HA -0.12 0.09 0.40 -0.75 4.49 4.11 3mlwH1 SER 100 HB2 -0.00 -0.11 -0.01 -0.04 3.95 3.79 3mlwH1 SER 100 HB3 -0.42 -0.01 -0.09 -0.04 3.93 3.37 3mlwH1 GLY 100 H -0.04 0.33 -0.53 -0.55 8.43 7.64 3mlwH1 GLY 100 HA2 -0.01 0.06 0.25 -0.51 4.01 3.80 3mlwH1 GLY 100 HA3 -0.01 0.05 0.19 -0.51 4.01 3.74 3mlwH1 SER 100 H -0.05 -0.05 -0.69 -0.55 8.46 7.13 3mlwH1 SER 100 HA -0.12 0.09 0.40 -0.75 4.49 4.11 3mlwH1 SER 100 HB2 -0.00 -0.11 -0.01 -0.04 3.95 3.79 3mlwH1 SER 100 HB3 -0.42 -0.01 -0.09 -0.04 3.93 3.37 3mlwH1 TYR 100 H -0.33 0.14 0.14 -0.55 8.29 7.69 3mlwH1 TYR 100 HA -0.17 0.23 0.81 -0.75 4.56 4.67 3mlwH1 TYR 100 HB2 -0.11 0.08 0.06 -0.04 3.06 3.05 3mlwH1 TYR 100 HB3 -0.13 -0.05 0.20 -0.04 2.98 2.97 3mlwH1 TYR 100 HD2 0.04 0.01 -0.14 -0.04 7.15 7.02 3mlwH1 TYR 100 HE2 0.15 -0.00 -0.06 -0.04 6.85 6.90 3mlwH1 PHE 100 H 0.02 0.21 0.02 -0.55 8.34 8.04 3mlwH1 PHE 100 HA -0.01 0.22 0.32 -0.75 4.62 4.40 3mlwH1 PHE 100 HB2 0.16 -0.02 0.10 -0.04 3.15 3.35 3mlwH1 PHE 100 HB3 0.05 0.05 -0.03 -0.04 3.06 3.09 3mlwH1 PHE 100 HD2 -0.08 0.03 -0.32 -0.04 7.28 6.87 3mlwH1 PHE 100 HE2 -0.07 0.03 -0.15 -0.04 7.38 7.16 3mlwH1 PHE 100 HZ 0.10 -0.01 -0.13 -0.04 7.32 7.23 3mlwH1 ASN 100 H 0.16 0.17 0.17 -0.55 8.53 8.49 3mlwH1 ASN 100 HA 0.17 0.25 0.60 -0.75 4.76 5.02 3mlwH1 ASN 100 HB2 0.21 0.05 0.14 -0.04 2.88 3.24 3mlwH1 ASN 100 HB3 0.28 0.05 -0.04 -0.04 2.79 3.04 3mlwH1 ASN 100 HD21 0.08 0.01 0.06 -0.04 7.03 7.14 3mlwH1 ASN 100 HD22 0.16 0.08 0.02 -0.04 7.74 7.96 3mlwH1 ASP 100 H 0.05 0.02 -0.15 -0.55 8.40 7.77 3mlwH1 ASP 100 HA -0.15 0.25 0.72 -0.75 4.63 4.70 3mlwH1 ASP 100 HB2 -0.10 0.04 0.10 -0.04 2.71 2.71 3mlwH1 ASP 100 HB3 -0.03 0.04 -0.10 -0.04 2.70 2.57 3mlwH1 VAL 100 H -0.09 0.15 -0.27 -0.55 8.24 7.49 3mlwH1 VAL 100 HA -0.12 0.21 0.69 -0.75 4.13 4.15 3mlwH1 VAL 100 HB 0.01 -0.03 -0.06 -0.04 2.12 2.00 3mlwH1 VAL 100 HG13 -0.06 0.02 -0.30 -0.04 0.97 0.59 3mlwH1 VAL 100 HG23 -0.07 -0.02 -0.21 -0.04 0.95 0.61 3mlwH1 PHE 100 H 0.02 0.21 0.02 -0.55 8.34 8.04 3mlwH1 PHE 100 HA -0.01 0.22 0.32 -0.75 4.62 4.40 3mlwH1 PHE 100 HB2 0.16 -0.02 0.10 -0.04 3.15 3.35 3mlwH1 PHE 100 HB3 0.05 0.05 -0.03 -0.04 3.06 3.09 3mlwH1 PHE 100 HD2 -0.08 0.03 -0.32 -0.04 7.28 6.87 3mlwH1 PHE 100 HE2 -0.07 0.03 -0.15 -0.04 7.38 7.16 3mlwH1 PHE 100 HZ 0.10 -0.01 -0.13 -0.04 7.32 7.23 3mlwH1 HIS 101 H 0.18 0.49 0.25 -0.55 8.41 8.79 3mlwH1 HIS 101 HA 0.07 0.07 0.54 -0.75 4.63 4.56 3mlwH1 HIS 101 HB2 -0.12 -0.09 0.04 -0.04 3.26 3.05 3mlwH1 HIS 101 HB3 0.04 0.17 0.27 -0.04 3.20 3.64 3mlwH1 HIS 101 HD2 -0.34 -0.02 0.01 -0.04 6.97 6.57 3mlwH1 HIS 101 HE1 0.07 0.01 -0.00 -0.04 7.75 7.78 3mlwH1 MET 102 H 0.14 0.20 0.17 -0.55 8.47 8.43 3mlwH1 MET 102 HA 0.04 0.15 0.71 -0.75 4.52 4.67 3mlwH1 MET 102 HB2 0.09 0.01 0.08 -0.04 2.15 2.29 3mlwH1 MET 102 HB3 0.03 -0.09 0.04 -0.04 2.03 1.96 3mlwH1 MET 102 HG2 0.06 -0.04 -0.17 -0.04 2.63 2.44 3mlwH1 MET 102 HG3 0.07 0.06 -0.03 -0.04 2.56 2.62 3mlwH1 MET 102 HE3 0.20 -0.03 -0.04 -0.04 2.10 2.19 3mlwH1 TRP 103 H 0.25 0.24 0.26 -0.55 7.97 8.16 3mlwH1 TRP 103 HA -0.02 0.18 1.02 -0.75 4.62 5.05 3mlwH1 TRP 103 HB2 -0.07 -0.01 0.07 -0.04 3.23 3.17 3mlwH1 TRP 103 HB3 -0.04 0.11 0.08 -0.04 3.23 3.34 3mlwH1 TRP 103 HD1 -0.09 0.10 -0.67 -0.04 7.22 6.52 3mlwH1 TRP 103 HE1 -0.00 0.33 -0.13 -0.04 10.20 10.36 3mlwH1 TRP 103 HE3 -0.21 0.03 -0.07 -0.04 7.59 7.30 3mlwH1 TRP 103 HZ2 -0.13 -0.02 -0.09 -0.04 7.44 7.16 3mlwH1 TRP 103 HZ3 -0.23 -0.04 -0.13 -0.04 7.13 6.68 3mlwH1 TRP 103 HH2 -0.14 -0.04 -0.12 -0.04 7.19 6.84 3mlwH1 GLY 104 H 0.14 0.49 0.34 -0.55 8.43 8.86 3mlwH1 GLY 104 HA2 0.13 0.40 0.88 -0.51 4.01 4.91 3mlwH1 GLY 104 HA3 0.12 -0.14 0.40 -0.51 4.01 3.88 3mlwH1 GLN 105 H 0.14 0.11 0.25 -0.55 8.47 8.42 3mlwH1 GLN 105 HA 0.19 0.13 0.39 -0.75 4.36 4.31 3mlwH1 GLN 105 HB2 0.09 0.10 0.05 -0.04 2.15 2.35 3mlwH1 GLN 105 HB3 0.10 0.01 0.17 -0.04 2.02 2.27 3mlwH1 GLN 105 HG2 0.07 0.04 0.11 -0.04 2.40 2.58 3mlwH1 GLN 105 HG3 0.09 0.03 0.20 -0.04 2.39 2.67 3mlwH1 GLN 105 HE21 0.07 0.14 0.03 -0.04 6.97 7.16 3mlwH1 GLN 105 HE22 0.06 0.03 0.05 -0.04 7.69 7.78 3mlwH1 GLY 106 H 0.18 -0.14 -0.38 -0.55 8.43 7.55 3mlwH1 GLY 106 HA2 -0.19 0.12 0.34 -0.51 4.01 3.77 3mlwH1 GLY 106 HA3 -0.32 0.16 0.60 -0.51 4.01 3.94 3mlwH1 THR 107 H 0.04 0.82 0.31 -0.55 8.28 8.90 3mlwH1 THR 107 HA 0.07 0.10 0.82 -0.75 4.39 4.62 3mlwH1 THR 107 HB 0.23 0.07 0.17 -0.04 4.32 4.75 3mlwH1 THR 107 HG23 0.11 0.02 -0.25 -0.04 1.22 1.06 3mlwH1 THR 108 H 0.04 0.11 0.07 -0.55 8.28 7.96 3mlwH1 THR 108 HA 0.03 0.19 0.86 -0.75 4.39 4.71 3mlwH1 THR 108 HB 0.00 0.02 0.05 -0.04 4.32 4.35 3mlwH1 THR 108 HG23 0.02 -0.02 0.10 -0.04 1.22 1.29 3mlwH1 VAL 109 H 0.05 0.65 0.35 -0.55 8.24 8.74 3mlwH1 VAL 109 HA -0.01 0.21 1.06 -0.75 4.13 4.64 3mlwH1 VAL 109 HB 0.19 0.06 0.18 -0.04 2.12 2.51 3mlwH1 VAL 109 HG13 -0.29 -0.02 -0.26 -0.04 0.97 0.37 3mlwH1 VAL 109 HG23 0.02 0.01 -0.26 -0.04 0.95 0.68 3mlwH1 THR 110 H -0.03 0.69 0.38 -0.55 8.28 8.78 3mlwH1 THR 110 HA -0.01 0.13 0.96 -0.75 4.39 4.73 3mlwH1 THR 110 HB 0.01 -0.06 0.17 -0.04 4.32 4.40 3mlwH1 THR 110 HG23 0.05 0.01 -0.06 -0.04 1.22 1.17 3mlwH1 VAL 111 H -0.02 0.25 0.13 -0.55 8.24 8.04 3mlwH1 VAL 111 HA -0.05 0.28 0.76 -0.75 4.13 4.37 3mlwH1 VAL 111 HB -0.08 0.05 -0.07 -0.04 2.12 1.98 3mlwH1 VAL 111 HG13 -0.09 -0.03 -0.69 -0.04 0.97 0.12 3mlwH1 VAL 111 HG23 -0.19 -0.00 -0.43 -0.04 0.95 0.28 3mlwH1 SER 112 H -0.01 0.58 0.27 -0.55 8.46 8.76 3mlwH1 SER 112 HA -0.01 0.15 0.86 -0.75 4.49 4.73 3mlwH1 SER 112 HB2 0.06 0.06 0.08 -0.04 3.95 4.11 3mlwH1 SER 112 HB3 0.19 -0.01 0.04 -0.04 3.93 4.11 3mlwH1 SER 113 H -0.17 0.23 0.13 -0.55 8.46 8.11 3mlwH1 SER 113 HA -0.12 0.12 0.90 -0.75 4.49 4.64 3mlwH1 SER 113 HB2 -0.10 0.04 0.17 -0.04 3.95 4.02 3mlwH1 SER 113 HB3 -0.09 -0.11 -0.04 -0.04 3.93 3.65 3mlwH1 ALA 114 H -0.32 0.24 -0.11 -0.55 8.40 7.67 3mlwH1 ALA 114 HA -0.26 0.07 0.75 -0.75 4.34 4.14 3mlwH1 ALA 114 HB3 -0.77 0.04 -0.18 -0.04 1.41 0.46 3mlwH1 SER 115 H -0.14 0.10 0.07 -0.55 8.46 7.94 3mlwH1 SER 115 HA 0.01 0.11 0.62 -0.75 4.49 4.48 3mlwH1 SER 115 HB2 -0.01 0.02 -0.01 -0.04 3.95 3.91 3mlwH1 SER 115 HB3 0.04 -0.01 0.12 -0.04 3.93 4.04 3mlwH1 THR 116 H 0.12 0.09 0.10 -0.55 8.28 8.05 3mlwH1 THR 116 HA 0.39 0.22 0.58 -0.75 4.39 4.83 3mlwH1 THR 116 HB 0.11 -0.05 0.14 -0.04 4.32 4.48 3mlwH1 THR 116 HG23 0.14 0.07 -0.14 -0.04 1.22 1.24 3mlwH1 LYS 117 H 0.29 0.49 0.30 -0.55 8.42 8.95 3mlwH1 LYS 117 HA 0.12 0.09 0.93 -0.75 4.32 4.70 3mlwH1 LYS 117 HB2 0.09 -0.07 -0.23 -0.04 1.87 1.62 3mlwH1 LYS 117 HB3 0.13 -0.09 -0.00 -0.04 1.79 1.78 3mlwH1 LYS 117 HG2 0.06 0.42 0.00 -0.04 1.46 1.91 3mlwH1 LYS 117 HG3 0.06 -0.08 0.09 -0.04 1.46 1.49 3mlwH1 LYS 117 HD2 0.03 -0.08 -0.07 -0.04 1.69 1.53 3mlwH1 LYS 117 HD3 0.04 -0.05 -0.09 -0.04 1.68 1.54 3mlwH1 LYS 117 HE2 0.03 -0.03 0.01 -0.04 2.99 2.96 3mlwH1 LYS 117 HE3 0.03 -0.09 -0.01 -0.04 2.99 2.87 3mlwH1 GLY 118 H 0.10 0.10 0.13 -0.55 8.43 8.22 3mlwH1 GLY 118 HA2 0.09 0.07 0.63 -0.51 4.01 4.29 3mlwH1 GLY 118 HA3 0.09 0.02 0.28 -0.51 4.01 3.89 3mlwH1 PRO 119 HA 0.02 0.36 0.26 -0.51 4.44 4.57 3mlwH1 PRO 119 HB2 -0.15 0.02 -0.24 -0.04 2.28 1.88 3mlwH1 PRO 119 HB3 -0.19 -0.03 -0.26 -0.04 2.02 1.51 3mlwH1 PRO 119 HG2 -0.18 -0.02 -0.16 -0.04 2.03 1.63 3mlwH1 PRO 119 HG3 -0.41 0.00 -0.11 -0.04 2.03 1.48 3mlwH1 PRO 119 HD2 -0.06 0.06 0.04 -0.04 3.68 3.69 3mlwH1 PRO 119 HD3 -0.15 0.08 0.16 -0.04 3.65 3.70 3mlwH1 SER 120 H -0.04 0.59 0.28 -0.55 8.46 8.74 3mlwH1 SER 120 HA -0.20 0.09 0.77 -0.75 4.49 4.40 3mlwH1 SER 120 HB2 -0.13 0.01 0.11 -0.04 3.95 3.90 3mlwH1 SER 120 HB3 -0.68 -0.01 -0.04 -0.04 3.93 3.16 3mlwH1 VAL 121 H -0.34 0.17 0.10 -0.55 8.24 7.62 3mlwH1 VAL 121 HA -0.30 0.45 1.14 -0.75 4.13 4.67 3mlwH1 VAL 121 HB -0.14 0.02 -0.07 -0.04 2.12 1.89 3mlwH1 VAL 121 HG13 -0.16 0.01 -0.27 -0.04 0.97 0.50 3mlwH1 VAL 121 HG23 -0.12 -0.02 -0.26 -0.04 0.95 0.50 3mlwH1 PHE 122 H -0.01 0.60 0.28 -0.55 8.34 8.67 3mlwH1 PHE 122 HA 0.01 0.21 0.92 -0.75 4.62 5.01 3mlwH1 PHE 122 HB2 0.02 -0.06 0.04 -0.04 3.15 3.11 3mlwH1 PHE 122 HB3 0.02 0.07 0.04 -0.04 3.06 3.14 3mlwH1 PHE 122 HD2 0.01 0.02 -0.04 -0.04 7.28 7.23 3mlwH1 PHE 122 HE2 0.01 -0.02 -0.07 -0.04 7.38 7.26 3mlwH1 PHE 122 HZ 0.01 -0.01 -0.06 -0.04 7.32 7.22 3mlwH1 PRO 123 HA 0.12 0.12 0.53 -0.51 4.44 4.70 3mlwH1 PRO 123 HB2 0.09 0.02 0.03 -0.04 2.28 2.38 3mlwH1 PRO 123 HB3 0.09 0.10 0.08 -0.04 2.02 2.24 3mlwH1 PRO 123 HG2 0.09 0.00 0.16 -0.04 2.03 2.25 3mlwH1 PRO 123 HG3 0.09 0.08 0.14 -0.04 2.03 2.30 3mlwH1 PRO 123 HD2 0.23 0.09 0.25 -0.04 3.68 4.21 3mlwH1 PRO 123 HD3 0.13 0.17 0.21 -0.04 3.65 4.12 3mlwH1 LEU 124 H 0.14 0.66 0.16 -0.55 8.37 8.78 3mlwH1 LEU 124 HA 0.06 0.15 0.84 -0.75 4.35 4.64 3mlwH1 LEU 124 HB2 0.09 -0.20 0.16 -0.04 1.64 1.64 3mlwH1 LEU 124 HB3 0.04 0.07 -0.01 -0.04 1.64 1.70 3mlwH1 LEU 124 HG 0.11 -0.04 -0.35 -0.04 1.64 1.32 3mlwH1 LEU 124 HD13 0.06 -0.01 -0.19 -0.04 0.93 0.75 3mlwH1 LEU 124 HD23 0.06 0.04 -0.17 -0.04 0.89 0.78 3mlwH1 ALA 125 H 0.05 0.16 -0.05 -0.55 8.40 8.01 3mlwH1 ALA 125 HA 0.05 0.09 0.31 -0.75 4.34 4.04 3mlwH1 ALA 125 HB3 0.03 0.00 0.10 -0.04 1.41 1.50 3mlwH1 PRO 126 HA -0.02 0.21 0.73 -0.51 4.44 4.86 3mlwH1 PRO 126 HB2 -0.02 -0.05 -0.08 -0.04 2.28 2.09 3mlwH1 PRO 126 HB3 -0.05 0.09 -0.08 -0.04 2.02 1.94 3mlwH1 PRO 126 HG2 0.01 -0.04 -0.08 -0.04 2.03 1.88 3mlwH1 PRO 126 HG3 -0.02 0.05 -0.11 -0.04 2.03 1.91 3mlwH1 PRO 126 HD2 0.04 0.28 -0.16 -0.04 3.68 3.80 3mlwH1 PRO 126 HD3 0.01 0.10 0.03 -0.04 3.65 3.75 3mlwH1 SER 127 H -0.01 0.24 0.23 -0.55 8.46 8.37 3mlwH1 SER 127 HA 0.00 0.15 0.55 -0.75 4.49 4.43 3mlwH1 SER 127 HB2 0.00 -0.10 0.15 -0.04 3.95 3.96 3mlwH1 SER 127 HB3 0.00 0.23 -0.16 -0.04 3.93 3.96 3mlwH1 SER 128 H 0.00 0.21 0.17 -0.55 8.46 8.30 3mlwH1 SER 128 HA -0.00 0.11 0.54 -0.75 4.49 4.39 3mlwH1 SER 128 HB2 -0.00 0.01 0.10 -0.04 3.95 4.02 3mlwH1 SER 128 HB3 -0.00 0.06 0.12 -0.04 3.93 4.07 3mlwH1 LYS 129 H -0.00 0.07 -0.10 -0.55 8.42 7.84 3mlwH1 LYS 129 HA -0.01 0.11 0.31 -0.75 4.32 3.98 3mlwH1 LYS 129 HB2 -0.01 0.04 -0.07 -0.04 1.87 1.79 3mlwH1 LYS 129 HB3 -0.01 0.04 0.09 -0.04 1.79 1.86 3mlwH1 LYS 129 HG2 -0.00 -0.15 0.10 -0.04 1.46 1.36 3mlwH1 LYS 129 HG3 -0.00 0.04 0.02 -0.04 1.46 1.47 3mlwH1 LYS 129 HD2 -0.00 0.04 0.01 -0.04 1.69 1.69 3mlwH1 LYS 129 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 3mlwH1 LYS 129 HE2 -0.00 0.00 0.00 -0.04 2.99 2.95 3mlwH1 LYS 129 HE3 -0.01 0.00 0.00 -0.04 2.99 2.95 3mlwH1 SER 130 H -0.01 0.06 -0.70 -0.55 8.46 7.27 3mlwH1 SER 130 HA -0.02 0.14 0.72 -0.75 4.49 4.58 3mlwH1 SER 130 HB2 -0.01 0.08 0.09 -0.04 3.95 4.07 3mlwH1 SER 130 HB3 -0.01 -0.47 0.29 -0.04 3.93 3.69 3mlwH1 THR 131 H -0.01 0.39 0.09 -0.55 8.28 8.20 3mlwH1 THR 131 HA -0.02 0.12 1.00 -0.75 4.39 4.73 3mlwH1 THR 131 HB -0.02 -0.11 0.03 -0.04 4.32 4.18 3mlwH1 THR 131 HG23 -0.01 0.04 0.14 -0.04 1.22 1.35 3mlwH1 SER 132 H -0.02 0.90 0.28 -0.55 8.46 9.07 3mlwH1 SER 132 HA -0.01 0.13 0.87 -0.75 4.49 4.72 3mlwH1 SER 132 HB2 -0.01 0.10 -0.19 -0.04 3.95 3.80 3mlwH1 SER 132 HB3 -0.01 -0.06 0.15 -0.04 3.93 3.97 3mlwH1 GLY 133 H -0.01 0.24 0.11 -0.55 8.43 8.23 3mlwH1 GLY 133 HA2 -0.00 0.05 0.36 -0.51 4.01 3.91 3mlwH1 GLY 133 HA3 -0.01 0.11 0.82 -0.51 4.01 4.42 3mlwH1 GLY 134 H -0.01 0.19 0.14 -0.55 8.43 8.21 3mlwH1 GLY 134 HA2 -0.00 0.15 0.73 -0.51 4.01 4.38 3mlwH1 GLY 134 HA3 -0.00 0.02 0.40 -0.51 4.01 3.91 3mlwH1 THR 135 H -0.01 0.21 -0.72 -0.55 8.28 7.21 3mlwH1 THR 135 HA -0.02 0.22 0.96 -0.75 4.39 4.79 3mlwH1 THR 135 HB -0.02 0.11 0.02 -0.04 4.32 4.39 3mlwH1 THR 135 HG23 -0.03 -0.01 -0.17 -0.04 1.22 0.97 3mlwH1 ALA 136 H -0.05 0.78 0.34 -0.55 8.40 8.91 3mlwH1 ALA 136 HA -0.04 0.20 0.87 -0.75 4.34 4.61 3mlwH1 ALA 136 HB3 -0.05 0.01 -0.13 -0.04 1.41 1.20 3mlwH1 ALA 137 H -0.05 0.36 0.14 -0.55 8.40 8.30 3mlwH1 ALA 137 HA -0.12 0.28 1.09 -0.75 4.34 4.83 3mlwH1 ALA 137 HB3 -0.04 -0.00 0.05 -0.04 1.41 1.38 3mlwH1 LEU 138 H -0.19 0.63 0.38 -0.55 8.37 8.63 3mlwH1 LEU 138 HA -0.03 0.29 0.52 -0.75 4.35 4.37 3mlwH1 LEU 138 HB2 -0.00 0.04 0.08 -0.04 1.64 1.72 3mlwH1 LEU 138 HB3 -0.08 0.01 -0.02 -0.04 1.64 1.51 3mlwH1 LEU 138 HG -0.37 0.03 -0.04 -0.04 1.64 1.22 3mlwH1 LEU 138 HD13 -0.30 -0.03 -0.19 -0.04 0.93 0.37 3mlwH1 LEU 138 HD23 -0.43 0.00 -0.16 -0.04 0.89 0.26 3mlwH1 GLY 139 H 0.11 0.54 0.30 -0.55 8.43 8.83 3mlwH1 GLY 139 HA2 0.30 0.14 0.95 -0.51 4.01 4.89 3mlwH1 GLY 139 HA3 0.17 0.02 0.39 -0.51 4.01 4.08 3mlwH1 CYS 140 H 0.38 0.72 0.37 -0.55 8.50 9.43 3mlwH1 CYS 140 HA 0.12 0.16 0.78 -0.75 4.58 4.89 3mlwH1 CYS 140 HB2 -0.04 -0.03 0.07 -0.04 2.97 2.93 3mlwH1 CYS 140 HB3 -0.06 0.02 -0.13 -0.04 2.97 2.76 3mlwH1 LEU 141 H 0.11 0.87 0.24 -0.55 8.37 9.05 3mlwH1 LEU 141 HA 0.10 0.13 0.93 -0.75 4.35 4.76 3mlwH1 LEU 141 HB2 0.11 -0.02 -0.01 -0.04 1.64 1.68 3mlwH1 LEU 141 HB3 0.21 0.09 0.16 -0.04 1.64 2.06 3mlwH1 LEU 141 HG 0.25 -0.03 -0.26 -0.04 1.64 1.56 3mlwH1 LEU 141 HD13 0.10 0.02 -0.17 -0.04 0.93 0.85 3mlwH1 LEU 141 HD23 0.13 -0.01 -0.09 -0.04 0.89 0.88 3mlwH1 VAL 142 H 0.07 0.71 0.29 -0.55 8.24 8.77 3mlwH1 VAL 142 HA -0.05 0.23 0.78 -0.75 4.13 4.33 3mlwH1 VAL 142 HB 0.00 0.01 0.16 -0.04 2.12 2.25 3mlwH1 VAL 142 HG13 -0.24 -0.01 -0.23 -0.04 0.97 0.45 3mlwH1 VAL 142 HG23 -0.07 -0.00 -0.20 -0.04 0.95 0.64 3mlwH1 LYS 143 H 0.01 0.76 0.30 -0.55 8.42 8.93 3mlwH1 LYS 143 HA 0.23 0.15 1.22 -0.75 4.32 5.17 3mlwH1 LYS 143 HB2 0.13 -0.05 0.08 -0.04 1.87 1.99 3mlwH1 LYS 143 HB3 0.16 -0.04 -0.32 -0.04 1.79 1.54 3mlwH1 LYS 143 HG2 0.31 0.06 -0.10 -0.04 1.46 1.69 3mlwH1 LYS 143 HG3 0.20 0.02 -0.25 -0.04 1.46 1.39 3mlwH1 LYS 143 HD2 0.17 -0.02 -0.10 -0.04 1.69 1.69 3mlwH1 LYS 143 HD3 0.33 0.01 -0.09 -0.04 1.68 1.88 3mlwH1 LYS 143 HE2 0.11 -0.00 -0.07 -0.04 2.99 2.99 3mlwH1 LYS 143 HE3 0.12 0.02 -0.09 -0.04 2.99 3.00 3mlwH1 ASP 144 H 0.11 0.32 0.28 -0.55 8.40 8.56 3mlwH1 ASP 144 HA 0.04 -0.04 0.32 -0.75 4.63 4.19 3mlwH1 ASP 144 HB2 0.08 0.08 -0.14 -0.04 2.71 2.69 3mlwH1 ASP 144 HB3 0.05 0.03 0.13 -0.04 2.70 2.87 3mlwH1 TYR 145 H -0.04 0.34 0.11 -0.55 8.29 8.15 3mlwH1 TYR 145 HA 0.00 0.33 0.64 -0.75 4.56 4.78 3mlwH1 TYR 145 HB2 -0.47 0.15 -0.04 -0.04 3.06 2.65 3mlwH1 TYR 145 HB3 -0.17 -0.04 -0.44 -0.04 2.98 2.30 3mlwH1 TYR 145 HD2 -0.10 0.12 -0.42 -0.04 7.15 6.71 3mlwH1 TYR 145 HE2 -0.03 -0.06 -0.33 -0.04 6.85 6.39 3mlwH1 PHE 146 H 0.25 0.73 0.28 -0.55 8.34 9.04 3mlwH1 PHE 146 HA 0.18 -0.03 0.56 -0.75 4.62 4.58 3mlwH1 PHE 146 HB2 0.04 -0.02 -0.16 -0.04 3.15 2.96 3mlwH1 PHE 146 HB3 0.08 0.12 0.06 -0.04 3.06 3.28 3mlwH1 PHE 146 HD2 0.12 0.02 -0.21 -0.04 7.28 7.17 3mlwH1 PHE 146 HE2 0.09 -0.05 -0.03 -0.04 7.38 7.35 3mlwH1 PHE 146 HZ 0.05 -0.07 0.00 -0.04 7.32 7.26 3mlwH1 PRO 147 HA -0.86 0.06 0.33 -0.51 4.44 3.45 3mlwH1 PRO 147 HB2 -0.46 -0.05 0.19 -0.04 2.28 1.92 3mlwH1 PRO 147 HB3 -1.39 0.02 0.09 -0.04 2.02 0.70 3mlwH1 PRO 147 HG2 -0.18 0.16 -0.04 -0.04 2.03 1.94 3mlwH1 PRO 147 HG3 -0.24 0.01 0.04 -0.04 2.03 1.80 3mlwH1 PRO 147 HD2 0.00 0.07 0.31 -0.04 3.68 4.02 3mlwH1 PRO 147 HD3 -0.04 0.08 -0.05 -0.04 3.65 3.60 3mlwH1 GLU 148 H -0.31 0.07 0.11 -0.55 8.60 7.93 3mlwH1 GLU 148 HA 0.04 0.14 0.64 -0.75 4.29 4.35 3mlwH1 GLU 148 HB2 -0.24 -0.00 0.08 -0.04 2.09 1.89 3mlwH1 GLU 148 HB3 -0.15 -0.01 0.10 -0.04 1.99 1.89 3mlwH1 GLU 148 HG2 -0.72 0.04 -0.13 -0.04 2.34 1.49 3mlwH1 GLU 148 HG3 -1.17 -0.02 -0.04 -0.04 2.34 1.07 3mlwH1 PRO 149 HA 0.02 -0.01 0.36 -0.51 4.44 4.30 3mlwH1 PRO 149 HB2 -0.01 0.22 0.15 -0.04 2.28 2.60 3mlwH1 PRO 149 HB3 -0.02 -0.02 0.11 -0.04 2.02 2.04 3mlwH1 PRO 149 HG2 -0.02 0.01 -0.12 -0.04 2.03 1.86 3mlwH1 PRO 149 HG3 -0.03 0.01 0.02 -0.04 2.03 2.00 3mlwH1 PRO 149 HD2 -0.04 0.06 0.33 -0.04 3.68 3.98 3mlwH1 PRO 149 HD3 -0.05 0.09 0.04 -0.04 3.65 3.69 3mlwH1 VAL 150 H -0.01 0.15 0.17 -0.55 8.24 8.00 3mlwH1 VAL 150 HA -0.04 0.23 0.70 -0.75 4.13 4.26 3mlwH1 VAL 150 HB -0.68 -0.00 -0.10 -0.04 2.12 1.30 3mlwH1 VAL 150 HG13 -0.18 -0.02 -0.21 -0.04 0.97 0.52 3mlwH1 VAL 150 HG23 -0.27 0.00 -0.06 -0.04 0.95 0.58 3mlwH1 THR 151 H -0.07 0.48 0.32 -0.55 8.28 8.47 3mlwH1 THR 151 HA -0.03 0.19 0.80 -0.75 4.39 4.60 3mlwH1 THR 151 HB -0.02 0.04 0.08 -0.04 4.32 4.37 3mlwH1 THR 151 HG23 -0.02 0.00 -0.11 -0.04 1.22 1.05 3mlwH1 VAL 152 H -0.01 0.23 0.17 -0.55 8.24 8.08 3mlwH1 VAL 152 HA -0.11 0.42 1.09 -0.75 4.13 4.78 3mlwH1 VAL 152 HB 0.06 -0.02 -0.01 -0.04 2.12 2.11 3mlwH1 VAL 152 HG13 -0.16 -0.02 -0.12 -0.04 0.97 0.63 3mlwH1 VAL 152 HG23 -0.05 -0.01 -0.27 -0.04 0.95 0.58 3mlwH1 SER 153 H -0.21 0.47 0.36 -0.55 8.46 8.54 3mlwH1 SER 153 HA 0.11 0.16 0.42 -0.75 4.49 4.43 3mlwH1 SER 153 HB2 0.05 0.04 0.13 -0.04 3.95 4.13 3mlwH1 SER 153 HB3 -0.01 0.08 -0.14 -0.04 3.93 3.83 3mlwH1 TRP 154 H 0.28 0.36 0.17 -0.55 7.97 8.24 3mlwH1 TRP 154 HA 0.04 0.24 1.03 -0.75 4.62 5.18 3mlwH1 TRP 154 HB2 0.05 0.16 0.01 -0.04 3.23 3.41 3mlwH1 TRP 154 HB3 0.09 0.00 -0.04 -0.04 3.23 3.24 3mlwH1 TRP 154 HD1 0.03 0.02 -0.27 -0.04 7.22 6.96 3mlwH1 TRP 154 HE1 0.04 -0.00 -0.31 -0.04 10.20 9.89 3mlwH1 TRP 154 HE3 0.12 -0.05 -0.25 -0.04 7.59 7.37 3mlwH1 TRP 154 HZ2 0.04 0.11 -0.21 -0.04 7.44 7.33 3mlwH1 TRP 154 HZ3 0.06 0.03 -0.26 -0.04 7.13 6.92 3mlwH1 TRP 154 HH2 0.02 0.01 -0.46 -0.04 7.19 6.71 3mlwH1 ASN 155 H 0.20 0.73 0.33 -0.55 8.53 9.25 3mlwH1 ASN 155 HA 0.07 0.05 0.39 -0.75 4.76 4.51 3mlwH1 ASN 155 HB2 0.16 -0.06 -0.11 -0.04 2.88 2.82 3mlwH1 ASN 155 HB3 0.06 0.04 0.19 -0.04 2.79 3.04 3mlwH1 ASN 155 HD21 -0.17 0.37 0.19 -0.04 7.03 7.37 3mlwH1 ASN 155 HD22 0.04 -0.04 0.03 -0.04 7.74 7.72 3mlwH1 SER 156 H 0.01 0.12 -0.25 -0.55 8.46 7.80 3mlwH1 SER 156 HA -0.00 0.02 0.16 -0.75 4.49 3.91 3mlwH1 SER 156 HB2 0.01 -0.00 -0.30 -0.04 3.95 3.62 3mlwH1 SER 156 HB3 0.01 0.04 0.18 -0.04 3.93 4.12 3mlwH1 GLY 157 H 0.07 0.48 -0.44 -0.55 8.43 8.00 3mlwH1 GLY 157 HA2 0.07 -0.04 0.31 -0.51 4.01 3.84 3mlwH1 GLY 157 HA3 0.03 0.13 0.66 -0.51 4.01 4.32 3mlwH1 ALA 158 H 0.05 0.42 -0.30 -0.55 8.40 8.02 3mlwH1 ALA 158 HA 0.03 -0.00 0.34 -0.75 4.34 3.96 3mlwH1 ALA 158 HB3 0.03 -0.02 0.11 -0.04 1.41 1.50 3mlwH1 LEU 159 H 0.11 0.18 -0.24 -0.55 8.37 7.87 3mlwH1 LEU 159 HA 0.07 0.08 0.74 -0.75 4.35 4.48 3mlwH1 LEU 159 HB2 0.14 -0.01 -0.02 -0.04 1.64 1.71 3mlwH1 LEU 159 HB3 0.23 -0.09 -0.08 -0.04 1.64 1.67 3mlwH1 LEU 159 HG 0.03 -0.05 -0.22 -0.04 1.64 1.36 3mlwH1 LEU 159 HD13 0.06 0.02 0.07 -0.04 0.93 1.04 3mlwH1 LEU 159 HD23 0.22 -0.01 -0.09 -0.04 0.89 0.97 3mlwH1 THR 160 H 0.04 0.14 0.20 -0.55 8.28 8.10 3mlwH1 THR 160 HA 0.07 0.16 0.87 -0.75 4.39 4.74 3mlwH1 THR 160 HB 0.02 -0.03 0.07 -0.04 4.32 4.34 3mlwH1 THR 160 HG23 0.03 -0.02 0.14 -0.04 1.22 1.33 3mlwH1 SER 161 H -0.00 0.20 0.06 -0.55 8.46 8.17 3mlwH1 SER 161 HA -0.04 -0.05 0.82 -0.75 4.49 4.47 3mlwH1 SER 161 HB2 -0.01 0.13 -0.22 -0.04 3.95 3.81 3mlwH1 SER 161 HB3 -0.01 -0.03 -0.00 -0.04 3.93 3.85 3mlwH1 GLY 162 H -0.08 0.30 0.20 -0.55 8.43 8.31 3mlwH1 GLY 162 HA2 -0.05 0.06 0.49 -0.51 4.01 4.00 3mlwH1 GLY 162 HA3 -0.06 0.08 0.33 -0.51 4.01 3.86 3mlwH1 VAL 163 H -0.06 0.28 0.10 -0.55 8.24 8.01 3mlwH1 VAL 163 HA -0.15 0.24 0.85 -0.75 4.13 4.32 3mlwH1 VAL 163 HB -0.00 0.07 -0.04 -0.04 2.12 2.10 3mlwH1 VAL 163 HG13 0.14 -0.00 -0.28 -0.04 0.97 0.78 3mlwH1 VAL 163 HG23 -0.21 -0.02 -0.39 -0.04 0.95 0.29 3mlwH1 HIS 164 H 0.05 0.94 0.39 -0.55 8.41 9.25 3mlwH1 HIS 164 HA -0.12 0.18 1.09 -0.75 4.63 5.03 3mlwH1 HIS 164 HB2 -0.11 -0.02 -0.03 -0.04 3.26 3.06 3mlwH1 HIS 164 HB3 -0.02 -0.04 0.15 -0.04 3.20 3.24 3mlwH1 HIS 164 HD2 -0.18 -0.02 -0.04 -0.04 6.97 6.68 3mlwH1 HIS 164 HE1 -0.60 0.02 -0.09 -0.04 7.75 7.05 3mlwH1 THR 165 H 0.11 0.24 0.08 -0.55 8.28 8.16 3mlwH1 THR 165 HA 0.23 0.14 1.13 -0.75 4.39 5.15 3mlwH1 THR 165 HB 0.10 0.01 0.17 -0.04 4.32 4.56 3mlwH1 THR 165 HG23 0.12 0.02 -0.13 -0.04 1.22 1.19 3mlwH1 PHE 166 H 0.40 0.50 0.26 -0.55 8.34 8.95 3mlwH1 PHE 166 HA 0.10 0.04 0.30 -0.75 4.62 4.30 3mlwH1 PHE 166 HB2 -0.01 -0.03 0.18 -0.04 3.15 3.25 3mlwH1 PHE 166 HB3 -0.01 0.09 0.13 -0.04 3.06 3.23 3mlwH1 PHE 166 HD2 -0.11 0.09 0.02 -0.04 7.28 7.24 3mlwH1 PHE 166 HE2 -0.23 -0.01 -0.03 -0.04 7.38 7.07 3mlwH1 PHE 166 HZ -0.32 -0.01 -0.04 -0.04 7.32 6.91 3mlwH1 PRO 167 HA 0.11 0.06 0.64 -0.51 4.44 4.73 3mlwH1 PRO 167 HB2 0.11 0.07 0.02 -0.04 2.28 2.44 3mlwH1 PRO 167 HB3 0.08 0.00 0.14 -0.04 2.02 2.21 3mlwH1 PRO 167 HG2 0.11 0.02 0.09 -0.04 2.03 2.21 3mlwH1 PRO 167 HG3 0.09 0.04 0.10 -0.04 2.03 2.22 3mlwH1 PRO 167 HD2 0.27 0.07 0.22 -0.04 3.68 4.20 3mlwH1 PRO 167 HD3 0.14 0.11 0.20 -0.04 3.65 4.05 3mlwH1 ALA 168 H 0.10 0.04 0.19 -0.55 8.40 8.17 3mlwH1 ALA 168 HA 0.17 0.20 0.63 -0.75 4.34 4.58 3mlwH1 ALA 168 HB3 0.14 -0.03 0.07 -0.04 1.41 1.56 3mlwH1 VAL 169 H 0.16 0.59 0.43 -0.55 8.24 8.87 3mlwH1 VAL 169 HA 0.10 0.16 0.89 -0.75 4.13 4.53 3mlwH1 VAL 169 HB 0.07 0.05 -0.02 -0.04 2.12 2.18 3mlwH1 VAL 169 HG13 0.04 -0.02 -0.13 -0.04 0.97 0.81 3mlwH1 VAL 169 HG23 0.03 0.01 0.02 -0.04 0.95 0.97 3mlwH1 LEU 170 H 0.03 0.20 0.12 -0.55 8.37 8.18 3mlwH1 LEU 170 HA -0.35 0.17 0.86 -0.75 4.35 4.27 3mlwH1 LEU 170 HB2 0.01 -0.03 0.03 -0.04 1.64 1.61 3mlwH1 LEU 170 HB3 -0.07 0.00 0.09 -0.04 1.64 1.63 3mlwH1 LEU 170 HG -0.32 -0.03 -0.06 -0.04 1.64 1.18 3mlwH1 LEU 170 HD13 -0.07 -0.00 -0.03 -0.04 0.93 0.79 3mlwH1 LEU 170 HD23 -0.52 0.08 -0.18 -0.04 0.89 0.24 3mlwH1 GLN 171 H -0.22 0.62 0.22 -0.55 8.47 8.55 3mlwH1 GLN 171 HA -0.06 0.16 0.62 -0.75 4.36 4.32 3mlwH1 GLN 171 HB2 -0.10 0.00 0.12 -0.04 2.15 2.13 3mlwH1 GLN 171 HB3 -0.05 -0.14 0.16 -0.04 2.02 1.95 3mlwH1 GLN 171 HG2 -0.03 0.01 -0.07 -0.04 2.40 2.26 3mlwH1 GLN 171 HG3 -0.06 0.10 -0.08 -0.04 2.39 2.31 3mlwH1 GLN 171 HE21 0.00 0.02 -0.04 -0.04 6.97 6.92 3mlwH1 GLN 171 HE22 -0.02 -0.05 0.00 -0.04 7.69 7.57 3mlwH1 SER 172 H -0.05 0.17 0.17 -0.55 8.46 8.21 3mlwH1 SER 172 HA -0.06 0.16 0.47 -0.75 4.49 4.31 3mlwH1 SER 172 HB2 -0.03 0.03 0.12 -0.04 3.95 4.02 3mlwH1 SER 172 HB3 -0.03 0.05 0.11 -0.04 3.93 4.02 3mlwH1 SER 173 H -0.07 0.00 -0.27 -0.55 8.46 7.57 3mlwH1 SER 173 HA -0.07 0.18 0.62 -0.75 4.49 4.47 3mlwH1 SER 173 HB2 -0.06 0.08 0.12 -0.04 3.95 4.05 3mlwH1 SER 173 HB3 -0.05 0.00 0.07 -0.04 3.93 3.91 3mlwH1 GLY 174 H -0.14 0.34 -0.47 -0.55 8.43 7.62 3mlwH1 GLY 174 HA2 -0.19 0.02 0.26 -0.51 4.01 3.60 3mlwH1 GLY 174 HA3 -0.21 0.18 0.54 -0.51 4.01 4.01 3mlwH1 LEU 175 H -0.16 -0.10 -0.38 -0.55 8.37 7.19 3mlwH1 LEU 175 HA -0.09 0.27 0.68 -0.75 4.35 4.45 3mlwH1 LEU 175 HB2 -0.08 -0.12 -0.05 -0.04 1.64 1.35 3mlwH1 LEU 175 HB3 -0.06 -0.00 -0.05 -0.04 1.64 1.48 3mlwH1 LEU 175 HG 0.03 0.05 -0.38 -0.04 1.64 1.29 3mlwH1 LEU 175 HD13 -0.08 0.05 -0.28 -0.04 0.93 0.58 3mlwH1 LEU 175 HD23 -0.01 -0.01 -0.10 -0.04 0.89 0.73 3mlwH1 TYR 176 H -0.17 0.89 0.36 -0.55 8.29 8.82 3mlwH1 TYR 176 HA -0.16 0.29 0.99 -0.75 4.56 4.93 3mlwH1 TYR 176 HB2 -1.53 0.09 0.02 -0.04 3.06 1.60 3mlwH1 TYR 176 HB3 -0.51 -0.03 0.06 -0.04 2.98 2.46 3mlwH1 TYR 176 HD2 -0.11 0.14 -0.08 -0.04 7.15 7.06 3mlwH1 TYR 176 HE2 0.06 -0.02 -0.08 -0.04 6.85 6.78 3mlwH1 SER 177 H 0.11 0.47 0.41 -0.55 8.46 8.91 3mlwH1 SER 177 HA 0.31 0.22 0.63 -0.75 4.49 4.90 3mlwH1 SER 177 HB2 0.08 -0.03 0.04 -0.04 3.95 4.00 3mlwH1 SER 177 HB3 0.12 0.06 0.02 -0.04 3.93 4.09 3mlwH1 LEU 178 H 0.22 0.82 0.36 -0.55 8.37 9.22 3mlwH1 LEU 178 HA 0.14 0.10 0.22 -0.75 4.35 4.05 3mlwH1 LEU 178 HB2 0.16 0.18 -0.06 -0.04 1.64 1.88 3mlwH1 LEU 178 HB3 0.20 -0.02 -0.00 -0.04 1.64 1.79 3mlwH1 LEU 178 HG 0.10 -0.05 -0.13 -0.04 1.64 1.52 3mlwH1 LEU 178 HD13 0.09 0.01 -0.43 -0.04 0.93 0.56 3mlwH1 LEU 178 HD23 0.11 0.03 -0.10 -0.04 0.89 0.88 3mlwH1 SER 179 H 0.14 0.25 0.11 -0.55 8.46 8.41 3mlwH1 SER 179 HA 0.12 0.29 1.15 -0.75 4.49 5.30 3mlwH1 SER 179 HB2 -0.02 -0.02 0.05 -0.04 3.95 3.91 3mlwH1 SER 179 HB3 0.06 0.04 -0.07 -0.04 3.93 3.92 3mlwH1 SER 180 H 0.21 0.56 0.34 -0.55 8.46 9.03 3mlwH1 SER 180 HA 0.31 0.26 1.13 -0.75 4.49 5.43 3mlwH1 SER 180 HB2 0.23 0.00 -0.02 -0.04 3.95 4.12 3mlwH1 SER 180 HB3 0.38 -0.07 0.11 -0.04 3.93 4.31 3mlwH1 VAL 181 H 0.24 0.90 0.38 -0.55 8.24 9.22 3mlwH1 VAL 181 HA 0.04 0.23 1.12 -0.75 4.13 4.76 3mlwH1 VAL 181 HB 0.02 0.04 -0.05 -0.04 2.12 2.09 3mlwH1 VAL 181 HG13 0.06 -0.02 -0.27 -0.04 0.97 0.70 3mlwH1 VAL 181 HG23 0.28 -0.03 0.02 -0.04 0.95 1.19 3mlwH1 VAL 182 H -0.41 0.72 0.38 -0.55 8.24 8.39 3mlwH1 VAL 182 HA -0.27 0.30 0.96 -0.75 4.13 4.37 3mlwH1 VAL 182 HB -0.99 -0.07 -0.17 -0.04 2.12 0.84 3mlwH1 VAL 182 HG13 -1.10 -0.01 -0.11 -0.04 0.97 -0.28 3mlwH1 VAL 182 HG23 -0.32 0.01 -0.34 -0.04 0.95 0.26 3mlwH1 THR 183 H -0.15 0.40 0.28 -0.55 8.28 8.27 3mlwH1 THR 183 HA -0.15 0.37 1.18 -0.75 4.39 5.04 3mlwH1 THR 183 HB -0.06 -0.01 0.00 -0.04 4.32 4.20 3mlwH1 THR 183 HG23 -0.04 -0.00 -0.06 -0.04 1.22 1.07 3mlwH1 VAL 184 H -0.13 0.73 0.38 -0.55 8.24 8.66 3mlwH1 VAL 184 HA -0.06 0.18 0.88 -0.75 4.13 4.37 3mlwH1 VAL 184 HB -0.01 0.02 0.06 -0.04 2.12 2.15 3mlwH1 VAL 184 HG13 -0.41 0.01 -0.34 -0.04 0.97 0.19 3mlwH1 VAL 184 HG23 -0.30 0.04 -0.25 -0.04 0.95 0.40 3mlwH1 PRO 185 HA -0.01 0.31 0.79 -0.51 4.44 5.02 3mlwH1 PRO 185 HB2 0.03 -0.10 0.10 -0.04 2.28 2.27 3mlwH1 PRO 185 HB3 0.01 0.06 0.17 -0.04 2.02 2.22 3mlwH1 PRO 185 HG2 0.02 0.05 0.10 -0.04 2.03 2.17 3mlwH1 PRO 185 HG3 0.01 0.07 0.09 -0.04 2.03 2.16 3mlwH1 PRO 185 HD2 0.07 0.10 0.21 -0.04 3.68 4.01 3mlwH1 PRO 185 HD3 0.01 0.18 0.24 -0.04 3.65 4.04 3mlwH1 SER 186 H -0.00 0.52 0.09 -0.55 8.46 8.52 3mlwH1 SER 186 HA 0.00 0.14 0.37 -0.75 4.49 4.25 3mlwH1 SER 186 HB2 0.00 0.02 -0.06 -0.04 3.95 3.87 3mlwH1 SER 186 HB3 -0.01 0.03 -0.26 -0.04 3.93 3.65 3mlwH1 SER 187 H 0.01 0.12 -0.12 -0.55 8.46 7.92 3mlwH1 SER 187 HA 0.02 0.12 0.48 -0.75 4.49 4.35 3mlwH1 SER 187 HB2 0.02 0.05 -0.13 -0.04 3.95 3.85 3mlwH1 SER 187 HB3 0.01 0.04 0.08 -0.04 3.93 4.02 3mlwH1 SER 188 H 0.04 0.25 -0.50 -0.55 8.46 7.70 3mlwH1 SER 188 HA 0.04 0.14 0.55 -0.75 4.49 4.47 3mlwH1 SER 188 HB2 0.06 -0.03 0.10 -0.04 3.95 4.03 3mlwH1 SER 188 HB3 0.05 -0.04 -0.01 -0.04 3.93 3.89 3mlwH1 LEU 189 H 0.05 0.32 -0.48 -0.55 8.37 7.72 3mlwH1 LEU 189 HA 0.16 0.11 0.25 -0.75 4.35 4.12 3mlwH1 LEU 189 HB2 0.04 0.20 0.09 -0.04 1.64 1.92 3mlwH1 LEU 189 HB3 0.04 0.00 -0.07 -0.04 1.64 1.58 3mlwH1 LEU 189 HG 0.03 0.02 -0.02 -0.04 1.64 1.63 3mlwH1 LEU 189 HD13 0.01 0.03 -0.15 -0.04 0.93 0.79 3mlwH1 LEU 189 HD23 -0.01 -0.03 -0.08 -0.04 0.89 0.73 3mlwH1 GLY 190 H 0.04 0.10 -0.42 -0.55 8.43 7.61 3mlwH1 GLY 190 HA2 0.04 0.23 0.82 -0.51 4.01 4.59 3mlwH1 GLY 190 HA3 0.03 -0.02 0.25 -0.51 4.01 3.77 3mlwH1 THR 191 H 0.04 0.18 -0.15 -0.55 8.28 7.81 3mlwH1 THR 191 HA 0.01 0.19 0.87 -0.75 4.39 4.70 3mlwH1 THR 191 HB 0.00 -0.02 0.02 -0.04 4.32 4.29 3mlwH1 THR 191 HG23 0.01 -0.02 -0.20 -0.04 1.22 0.98 3mlwH1 GLN 192 H 0.02 0.37 0.19 -0.55 8.47 8.50 3mlwH1 GLN 192 HA -0.10 0.09 0.82 -0.75 4.36 4.42 3mlwH1 GLN 192 HB2 -0.05 -0.08 0.08 -0.04 2.15 2.06 3mlwH1 GLN 192 HB3 -0.03 0.11 0.05 -0.04 2.02 2.10 3mlwH1 GLN 192 HG2 -0.55 -0.04 -0.07 -0.04 2.40 1.69 3mlwH1 GLN 192 HG3 -0.66 0.19 -0.06 -0.04 2.39 1.82 3mlwH1 GLN 192 HE21 -0.07 -0.03 0.02 -0.04 6.97 6.86 3mlwH1 GLN 192 HE22 -0.14 0.00 0.01 -0.04 7.69 7.52 3mlwH1 THR 193 H -0.20 0.12 0.15 -0.55 8.28 7.80 3mlwH1 THR 193 HA -0.05 0.23 0.87 -0.75 4.39 4.68 3mlwH1 THR 193 HB -0.06 0.02 0.02 -0.04 4.32 4.26 3mlwH1 THR 193 HG23 -0.05 -0.03 -0.17 -0.04 1.22 0.93 3mlwH1 TYR 194 H 0.13 0.29 0.11 -0.55 8.29 8.28 3mlwH1 TYR 194 HA 0.16 0.09 0.86 -0.75 4.56 4.91 3mlwH1 TYR 194 HB2 0.16 0.25 0.17 -0.04 3.06 3.60 3mlwH1 TYR 194 HB3 0.32 -0.05 -0.03 -0.04 2.98 3.18 3mlwH1 TYR 194 HD2 0.09 0.03 -0.10 -0.04 7.15 7.13 3mlwH1 TYR 194 HE2 0.00 0.01 -0.15 -0.04 6.85 6.67 3mlwH1 ILE 195 H 0.23 0.14 0.13 -0.55 8.25 8.20 3mlwH1 ILE 195 HA 0.06 0.41 1.06 -0.75 4.18 4.96 3mlwH1 ILE 195 HB 0.02 -0.11 0.05 -0.04 1.89 1.82 3mlwH1 ILE 195 HG12 0.03 0.05 -0.21 -0.04 1.49 1.31 3mlwH1 ILE 195 HG13 0.05 -0.11 -0.49 -0.04 1.21 0.63 3mlwH1 ILE 195 HG23 -0.05 0.00 -0.28 -0.04 0.93 0.57 3mlwH1 ILE 195 HD13 0.00 0.01 -0.12 -0.04 0.88 0.73 3mlwH1 CYS 196 H -0.26 0.63 0.30 -0.55 8.50 8.62 3mlwH1 CYS 196 HA -0.92 0.17 1.08 -0.75 4.58 4.16 3mlwH1 CYS 196 HB2 -1.53 0.03 0.03 -0.04 2.97 1.45 3mlwH1 CYS 196 HB3 -2.02 -0.01 -0.02 -0.04 2.97 0.89 3mlwH1 ASN 197 H -0.44 0.93 0.42 -0.55 8.53 8.89 3mlwH1 ASN 197 HA -0.17 0.28 1.05 -0.75 4.76 5.16 3mlwH1 ASN 197 HB2 -0.12 -0.07 0.06 -0.04 2.88 2.71 3mlwH1 ASN 197 HB3 -0.10 0.04 -0.06 -0.04 2.79 2.64 3mlwH1 ASN 197 HD21 -0.06 -0.08 -0.23 -0.04 7.03 6.62 3mlwH1 ASN 197 HD22 -0.10 0.14 -0.19 -0.04 7.74 7.55 3mlwH1 VAL 198 H -0.13 0.75 0.35 -0.55 8.24 8.66 3mlwH1 VAL 198 HA -0.13 0.37 1.13 -0.75 4.13 4.75 3mlwH1 VAL 198 HB -0.14 -0.03 0.07 -0.04 2.12 1.98 3mlwH1 VAL 198 HG13 -0.16 0.01 -0.18 -0.04 0.97 0.61 3mlwH1 VAL 198 HG23 -0.19 -0.01 -0.27 -0.04 0.95 0.45 3mlwH1 ASN 199 H -0.08 0.49 0.31 -0.55 8.53 8.70 3mlwH1 ASN 199 HA -0.04 0.29 1.06 -0.75 4.76 5.32 3mlwH1 ASN 199 HB2 -0.04 0.01 -0.08 -0.04 2.88 2.72 3mlwH1 ASN 199 HB3 -0.05 0.01 0.02 -0.04 2.79 2.73 3mlwH1 ASN 199 HD21 -0.04 -0.00 -0.13 -0.04 7.03 6.82 3mlwH1 ASN 199 HD22 -0.04 -0.04 -0.01 -0.04 7.74 7.61 3mlwH1 HIS 200 H 0.02 0.59 0.20 -0.55 8.41 8.68 3mlwH1 HIS 200 HA -0.09 0.19 0.96 -0.75 4.63 4.94 3mlwH1 HIS 200 HB2 -0.16 -0.00 -0.11 -0.04 3.26 2.94 3mlwH1 HIS 200 HB3 -0.07 0.01 0.14 -0.04 3.20 3.24 3mlwH1 HIS 200 HD2 -0.04 0.33 0.01 -0.04 6.97 7.22 3mlwH1 HIS 200 HE1 0.09 0.15 -0.27 -0.04 7.75 7.68 3mlwH1 LYS 201 H -0.14 0.23 0.05 -0.55 8.42 8.00 3mlwH1 LYS 201 HA -0.12 -0.02 0.18 -0.75 4.32 3.60 3mlwH1 LYS 201 HB2 -0.11 0.09 0.07 -0.04 1.87 1.87 3mlwH1 LYS 201 HB3 -0.09 0.02 -0.00 -0.04 1.79 1.67 3mlwH1 LYS 201 HG2 -0.07 -0.02 -0.05 -0.04 1.46 1.28 3mlwH1 LYS 201 HG3 -0.06 0.03 -0.02 -0.04 1.46 1.37 3mlwH1 LYS 201 HD2 -0.05 0.02 -0.02 -0.04 1.69 1.60 3mlwH1 LYS 201 HD3 -0.06 -0.05 -0.08 -0.04 1.68 1.45 3mlwH1 LYS 201 HE2 -0.04 0.00 -0.08 -0.04 2.99 2.83 3mlwH1 LYS 201 HE3 -0.04 0.02 -0.05 -0.04 2.99 2.88 3mlwH1 PRO 202 HA -0.13 0.06 0.40 -0.51 4.44 4.26 3mlwH1 PRO 202 HB2 -0.21 0.11 -0.07 -0.04 2.28 2.07 3mlwH1 PRO 202 HB3 -0.11 -0.01 0.08 -0.04 2.02 1.95 3mlwH1 PRO 202 HG2 -0.17 0.17 -0.19 -0.04 2.03 1.80 3mlwH1 PRO 202 HG3 -0.15 0.02 -0.02 -0.04 2.03 1.83 3mlwH1 PRO 202 HD2 -0.96 0.11 -0.28 -0.04 3.68 2.51 3mlwH1 PRO 202 HD3 -0.25 0.02 0.05 -0.04 3.65 3.42 3mlwH1 SER 203 H -0.37 0.27 -0.38 -0.55 8.46 7.44 3mlwH1 SER 203 HA 0.00 0.19 0.79 -0.75 4.49 4.71 3mlwH1 SER 203 HB2 0.11 -0.03 -0.02 -0.04 3.95 3.97 3mlwH1 SER 203 HB3 0.21 0.04 -0.31 -0.04 3.93 3.82 3mlwH1 ASN 204 H -0.11 0.19 -0.17 -0.55 8.53 7.90 3mlwH1 ASN 204 HA -0.05 -0.06 0.27 -0.75 4.76 4.17 3mlwH1 ASN 204 HB2 -0.02 0.08 -0.22 -0.04 2.88 2.68 3mlwH1 ASN 204 HB3 -0.02 -0.06 0.18 -0.04 2.79 2.85 3mlwH1 ASN 204 HD21 -0.03 -0.03 -0.00 -0.04 7.03 6.92 3mlwH1 ASN 204 HD22 -0.03 -0.05 -0.01 -0.04 7.74 7.61 3mlwH1 THR 205 H 0.00 0.26 -0.02 -0.55 8.28 7.97 3mlwH1 THR 205 HA -0.00 0.19 0.96 -0.75 4.39 4.79 3mlwH1 THR 205 HB 0.01 0.03 -0.12 -0.04 4.32 4.20 3mlwH1 THR 205 HG23 0.02 0.05 -0.07 -0.04 1.22 1.18 3mlwH1 LYS 206 H -0.02 0.24 0.17 -0.55 8.42 8.26 3mlwH1 LYS 206 HA -0.04 0.38 1.03 -0.75 4.32 4.93 3mlwH1 LYS 206 HB2 -0.03 -0.02 0.06 -0.04 1.87 1.85 3mlwH1 LYS 206 HB3 -0.04 -0.02 -0.05 -0.04 1.79 1.65 3mlwH1 LYS 206 HG2 -0.04 0.00 -0.05 -0.04 1.46 1.33 3mlwH1 LYS 206 HG3 -0.03 -0.00 -0.18 -0.04 1.46 1.20 3mlwH1 LYS 206 HD2 -0.03 0.01 -0.13 -0.04 1.69 1.51 3mlwH1 LYS 206 HD3 -0.03 -0.01 -0.08 -0.04 1.68 1.52 3mlwH1 LYS 206 HE2 -0.03 -0.00 -0.10 -0.04 2.99 2.82 3mlwH1 LYS 206 HE3 -0.03 -0.03 -0.12 -0.04 2.99 2.77 3mlwH1 VAL 207 H -0.07 0.60 0.33 -0.55 8.24 8.55 3mlwH1 VAL 207 HA -0.06 0.16 0.93 -0.75 4.13 4.41 3mlwH1 VAL 207 HB -0.11 -0.07 -0.00 -0.04 2.12 1.89 3mlwH1 VAL 207 HG13 -0.10 -0.00 -0.06 -0.04 0.97 0.77 3mlwH1 VAL 207 HG23 -0.07 0.06 -0.26 -0.04 0.95 0.63 3mlwH1 ASP 208 H -0.06 0.24 0.16 -0.55 8.40 8.19 3mlwH1 ASP 208 HA -0.11 0.35 1.05 -0.75 4.63 5.17 3mlwH1 ASP 208 HB2 -0.05 -0.00 0.13 -0.04 2.71 2.75 3mlwH1 ASP 208 HB3 -0.05 -0.01 -0.06 -0.04 2.70 2.53 3mlwH1 LYS 209 H -0.14 0.54 0.24 -0.55 8.42 8.51 3mlwH1 LYS 209 HA -0.04 0.19 1.02 -0.75 4.32 4.74 3mlwH1 LYS 209 HB2 -0.09 -0.03 -0.18 -0.04 1.87 1.53 3mlwH1 LYS 209 HB3 -0.07 -0.06 -0.09 -0.04 1.79 1.53 3mlwH1 LYS 209 HG2 -0.01 -0.03 -0.17 -0.04 1.46 1.21 3mlwH1 LYS 209 HG3 0.01 0.07 0.02 -0.04 1.46 1.51 3mlwH1 LYS 209 HD2 -0.03 0.03 0.15 -0.04 1.69 1.80 3mlwH1 LYS 209 HD3 -0.07 -0.05 -0.07 -0.04 1.68 1.45 3mlwH1 LYS 209 HE2 -0.03 0.26 0.10 -0.04 2.99 3.28 3mlwH1 LYS 209 HE3 0.03 -0.04 0.09 -0.04 2.99 3.03 3mlwH1 LYS 210 H 0.01 0.19 0.16 -0.55 8.42 8.22 3mlwH1 LYS 210 HA 0.07 0.24 0.85 -0.75 4.32 4.72 3mlwH1 LYS 210 HB2 0.03 -0.04 0.05 -0.04 1.87 1.87 3mlwH1 LYS 210 HB3 0.04 -0.01 0.17 -0.04 1.79 1.94 3mlwH1 LYS 210 HG2 0.08 0.02 -0.31 -0.04 1.46 1.20 3mlwH1 LYS 210 HG3 0.08 0.01 -0.04 -0.04 1.46 1.47 3mlwH1 LYS 210 HD2 0.03 -0.03 -0.04 -0.04 1.69 1.61 3mlwH1 LYS 210 HD3 0.04 -0.01 -0.04 -0.04 1.68 1.63 3mlwH1 LYS 210 HE2 0.05 0.05 -0.08 -0.04 2.99 2.97 3mlwH1 LYS 210 HE3 0.04 -0.06 -0.05 -0.04 2.99 2.88 3mlwH1 VAL 211 H 0.20 0.70 0.36 -0.55 8.24 8.95 3mlwH1 VAL 211 HA 0.12 0.10 0.92 -0.75 4.13 4.52 3mlwH1 VAL 211 HB 0.31 -0.05 0.09 -0.04 2.12 2.43 3mlwH1 VAL 211 HG13 0.14 -0.02 -0.13 -0.04 0.97 0.92 3mlwH1 VAL 211 HG23 0.27 0.00 -0.13 -0.04 0.95 1.06 3mlwH1 GLU 212 H 0.09 0.20 0.20 -0.55 8.60 8.54 3mlwH1 GLU 212 HA 0.11 0.20 0.92 -0.75 4.29 4.77 3mlwH1 GLU 212 HB2 0.06 -0.00 0.06 -0.04 2.09 2.17 3mlwH1 GLU 212 HB3 0.06 0.06 0.08 -0.04 1.99 2.15 3mlwH1 GLU 212 HG2 0.07 0.04 -0.06 -0.04 2.34 2.36 3mlwH1 GLU 212 HG3 0.08 -0.11 -0.37 -0.04 2.34 1.90 3mlwH1 PRO 213 HA 0.03 0.25 0.66 -0.51 4.44 4.87 3mlwH1 PRO 213 HB2 0.03 -0.02 0.07 -0.04 2.28 2.32 3mlwH1 PRO 213 HB3 0.03 0.01 0.08 -0.04 2.02 2.10 3mlwH1 PRO 213 HG2 0.04 -0.03 -0.04 -0.04 2.03 1.96 3mlwH1 PRO 213 HG3 0.05 0.10 0.00 -0.04 2.03 2.14 3mlwH1 PRO 213 HD2 0.08 0.09 0.26 -0.04 3.68 4.06 3mlwH1 PRO 213 HD3 0.08 0.16 0.14 -0.04 3.65 3.98 3mlwH1 LYS 214 H 0.02 0.18 0.15 -0.55 8.42 8.21 3mlwH1 LYS 214 HA 0.02 0.14 0.91 -0.75 4.32 4.64 3mlwH1 LYS 214 HB2 0.02 -0.01 0.04 -0.04 1.87 1.88 3mlwH1 LYS 214 HB3 0.02 0.06 -0.08 -0.04 1.79 1.74 3mlwH1 LYS 214 HG2 0.01 0.05 -0.01 -0.04 1.46 1.47 3mlwH1 LYS 214 HG3 0.01 -0.01 0.00 -0.04 1.46 1.42 3mlwH1 LYS 214 HD2 0.01 -0.05 0.19 -0.04 1.69 1.81 3mlwH1 LYS 214 HD3 0.01 -0.08 0.08 -0.04 1.68 1.65 3mlwH1 LYS 214 HE2 0.02 -0.08 -0.10 -0.04 2.99 2.79 3mlwH1 LYS 214 HE3 0.01 0.37 0.14 -0.04 2.99 3.48 3mlwH1 SER 215 H 0.02 0.12 0.03 -0.55 8.46 8.08 3mlwH1 SER 215 HA 0.01 0.20 0.53 -0.75 4.49 4.48 3mlwH1 SER 215 HB2 0.02 0.04 -0.04 -0.04 3.95 3.93 3mlwH1 SER 215 HB3 0.01 0.02 0.07 -0.04 3.93 3.99