============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 2 1.000 52.250 39.315 68.514 -99.200 -91.000 HIS 8 0.900 52.256 43.230 54.432 -99.200 -91.000 TYR 23 0.840 36.277 49.153 38.087 -99.200 -91.000 PHE 40 1.000 31.703 58.520 42.831 -99.200 -91.000 TYR 42 0.840 35.943 50.686 44.473 -99.200 -91.000 HIS 44 0.900 30.637 53.330 54.376 -99.200 -91.000 HIS 50 0.900 41.032 59.966 56.919 -99.200 -91.000 HIS 65 0.900 23.759 61.152 60.037 -99.200 -91.000 PHE 67 1.000 35.155 61.355 58.348 -99.200 -91.000 TYR 68 0.840 31.348 56.583 57.375 -99.200 -91.000 TYR 85 0.840 48.863 52.015 55.979 -99.200 -91.000 PHE 92 1.000 45.921 51.114 66.550 -99.200 -91.000 TYR 95 0.840 47.683 53.868 70.242 -99.200 -91.000 TYR 106 0.840 28.826 55.879 67.126 -99.200 -91.000 TRP 107 1.040 28.885 50.192 68.334 -99.200 -91.000 TRP6 107 1.020 30.470 51.250 66.933 -99.200 -91.000 TYR 111 0.840 35.597 45.016 69.861 -99.200 -91.000 PHE 114 1.000 46.715 43.664 67.989 -99.200 -91.000 TRP 116 1.040 38.149 49.817 69.206 -99.200 -91.000 TRP6 116 1.020 36.183 49.881 67.882 -99.200 -91.000 HIS 123 0.900 33.941 49.442 58.999 -99.200 -91.000 PHE 124 1.000 40.076 49.001 52.994 -99.200 -91.000 TYR 125 0.840 41.366 42.443 53.672 -99.200 -91.000 HIS 126 0.900 30.743 43.393 55.679 -99.200 -91.000 HIS 127 0.900 32.064 49.533 51.885 -99.200 -91.000 HIS 132 0.900 35.670 39.620 44.535 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p1aA1 GLY 0 HA2 0.06 0.06 0.10 -0.51 4.01 3.71 2p1aA1 GLY 0 HA3 0.03 0.04 0.11 -0.51 4.01 3.67 2p1aA1 PHE 2 HA 0.06 -0.04 0.34 -0.75 4.62 4.23 2p1aA1 PHE 2 HB2 -0.20 0.03 0.03 -0.04 3.15 2.96 2p1aA1 PHE 2 HB3 -0.13 -0.00 -0.02 -0.04 3.06 2.87 2p1aA1 PHE 2 HD2 -0.05 0.01 0.06 -0.04 7.28 7.26 2p1aA1 PHE 2 HE2 -0.04 0.01 0.03 -0.04 7.38 7.34 2p1aA1 PHE 2 HZ -0.03 0.01 0.02 -0.04 7.32 7.28 2p1aA1 VAL 3 H 0.22 0.36 -0.46 -0.55 8.24 7.81 2p1aA1 VAL 3 HA 0.43 0.02 0.46 -0.75 4.13 4.29 2p1aA1 VAL 3 HB 0.19 0.12 0.02 -0.04 2.12 2.41 2p1aA1 VAL 3 HG13 0.25 0.03 -0.14 -0.04 0.97 1.07 2p1aA1 VAL 3 HG23 0.37 0.02 -0.00 -0.04 0.95 1.29 2p1aA1 GLN 4 H 0.10 0.57 0.14 -0.55 8.47 8.73 2p1aA1 GLN 4 HA 0.10 0.03 0.43 -0.75 4.36 4.17 2p1aA1 GLN 4 HB2 0.02 0.13 0.14 -0.04 2.15 2.39 2p1aA1 GLN 4 HB3 0.04 -0.06 -0.01 -0.04 2.02 1.94 2p1aA1 GLN 4 HG2 0.06 -0.06 0.04 -0.04 2.40 2.40 2p1aA1 GLN 4 HG3 0.05 0.18 0.10 -0.04 2.39 2.68 2p1aA1 GLN 4 HE21 0.02 -0.02 0.00 -0.04 6.97 6.93 2p1aA1 GLN 4 HE22 0.03 -0.00 0.01 -0.04 7.69 7.69 2p1aA1 SER 5 H 0.09 0.18 -0.28 -0.55 8.46 7.90 2p1aA1 SER 5 HA 0.09 0.04 0.48 -0.75 4.49 4.35 2p1aA1 SER 5 HB2 0.15 0.18 0.13 -0.04 3.95 4.37 2p1aA1 SER 5 HB3 0.10 -0.02 0.02 -0.04 3.93 3.99 2p1aA1 ALA 6 H 0.18 0.53 -0.09 -0.55 8.40 8.47 2p1aA1 ALA 6 HA 0.07 0.00 0.42 -0.75 4.34 4.08 2p1aA1 ALA 6 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 2p1aA1 LEU 7 H 0.10 0.59 -0.14 -0.55 8.37 8.38 2p1aA1 LEU 7 HA 0.07 0.02 0.53 -0.75 4.35 4.22 2p1aA1 LEU 7 HB2 0.11 0.10 0.09 -0.04 1.64 1.89 2p1aA1 LEU 7 HB3 0.12 -0.06 0.02 -0.04 1.64 1.68 2p1aA1 LEU 7 HG 0.02 0.10 0.01 -0.04 1.64 1.73 2p1aA1 LEU 7 HD13 0.05 -0.02 -0.09 -0.04 0.93 0.84 2p1aA1 LEU 7 HD23 -0.13 -0.01 -0.07 -0.04 0.89 0.64 2p1aA1 HIS 8 H 0.19 0.50 -0.22 -0.55 8.41 8.34 2p1aA1 HIS 8 HA 0.05 0.02 0.57 -0.75 4.63 4.51 2p1aA1 HIS 8 HB2 0.04 0.06 0.13 -0.04 3.26 3.46 2p1aA1 HIS 8 HB3 0.04 0.11 0.18 -0.04 3.20 3.49 2p1aA1 HIS 8 HD2 0.01 0.00 0.03 -0.04 6.97 6.96 2p1aA1 HIS 8 HE1 0.01 -0.00 -0.04 -0.04 7.75 7.68 2p1aA1 GLN 9 H 0.12 0.54 -0.08 -0.55 8.47 8.50 2p1aA1 GLN 9 HA 0.03 0.01 0.40 -0.75 4.36 4.04 2p1aA1 GLN 9 HB2 0.09 0.07 0.14 -0.04 2.15 2.41 2p1aA1 GLN 9 HB3 0.08 0.17 0.18 -0.04 2.02 2.40 2p1aA1 GLN 9 HG2 0.06 -0.01 0.00 -0.04 2.40 2.41 2p1aA1 GLN 9 HG3 0.22 -0.01 -0.08 -0.04 2.39 2.48 2p1aA1 GLN 9 HE21 -0.10 -0.00 0.00 -0.04 6.97 6.83 2p1aA1 GLN 9 HE22 -0.11 -0.00 0.00 -0.04 7.69 7.54 2p1aA1 LEU 10 H 0.03 0.40 -0.24 -0.55 8.37 8.02 2p1aA1 LEU 10 HA -0.15 0.03 0.46 -0.75 4.35 3.93 2p1aA1 LEU 10 HB2 -0.01 0.06 0.12 -0.04 1.64 1.76 2p1aA1 LEU 10 HB3 0.11 0.10 0.13 -0.04 1.64 1.94 2p1aA1 LEU 10 HG -0.09 -0.03 -0.14 -0.04 1.64 1.34 2p1aA1 LEU 10 HD13 -0.33 -0.02 -0.03 -0.04 0.93 0.51 2p1aA1 LEU 10 HD23 0.00 -0.00 -0.04 -0.04 0.89 0.81 2p1aA1 LYS 11 H -0.07 0.56 -0.10 -0.55 8.42 8.26 2p1aA1 LYS 11 HA -0.71 -0.00 0.44 -0.75 4.32 3.30 2p1aA1 LYS 11 HB2 -0.30 0.12 0.17 -0.04 1.87 1.83 2p1aA1 LYS 11 HB3 -0.27 0.05 0.11 -0.04 1.79 1.64 2p1aA1 LYS 11 HG2 -0.38 -0.05 -0.03 -0.04 1.46 0.96 2p1aA1 LYS 11 HG3 -1.07 -0.02 0.07 -0.04 1.46 0.40 2p1aA1 LYS 11 HD2 -0.06 0.00 -0.01 -0.04 1.69 1.59 2p1aA1 LYS 11 HD3 -0.09 -0.00 -0.02 -0.04 1.68 1.53 2p1aA1 LYS 11 HE2 -0.13 -0.00 -0.01 -0.04 2.99 2.80 2p1aA1 LYS 11 HE3 -0.19 0.00 -0.00 -0.04 2.99 2.76 2p1aA1 VAL 12 H -0.29 0.63 -0.12 -0.55 8.24 7.91 2p1aA1 VAL 12 HA -0.16 0.00 0.47 -0.75 4.13 3.69 2p1aA1 VAL 12 HB -0.12 0.14 0.11 -0.04 2.12 2.22 2p1aA1 VAL 12 HG13 -0.00 -0.02 -0.09 -0.04 0.97 0.82 2p1aA1 VAL 12 HG23 -0.42 0.03 0.04 -0.04 0.95 0.56 2p1aA1 ALA 13 H -0.16 0.39 -0.21 -0.55 8.40 7.88 2p1aA1 ALA 13 HA -0.08 0.01 0.43 -0.75 4.34 3.96 2p1aA1 ALA 13 HB3 -0.55 0.05 0.11 -0.04 1.41 0.97 2p1aA1 VAL 14 H -0.42 0.62 -0.02 -0.55 8.24 7.87 2p1aA1 VAL 14 HA -0.06 0.05 0.44 -0.75 4.13 3.80 2p1aA1 VAL 14 HB -0.36 0.05 0.21 -0.04 2.12 1.98 2p1aA1 VAL 14 HG13 -0.09 -0.00 -0.11 -0.04 0.97 0.73 2p1aA1 VAL 14 HG23 -0.42 0.01 0.02 -0.04 0.95 0.52 2p1aA1 ASP 15 H -0.19 0.83 0.03 -0.55 8.40 8.52 2p1aA1 ASP 15 HA -0.07 0.03 0.42 -0.75 4.63 4.26 2p1aA1 ASP 15 HB2 -0.11 0.07 0.17 -0.04 2.71 2.80 2p1aA1 ASP 15 HB3 -0.06 -0.06 0.03 -0.04 2.70 2.57 2p1aA1 THR 16 H -0.02 0.52 -0.27 -0.55 8.28 7.96 2p1aA1 THR 16 HA 0.03 0.00 0.55 -0.75 4.39 4.22 2p1aA1 THR 16 HB 0.08 0.00 0.02 -0.04 4.32 4.38 2p1aA1 THR 16 HG23 0.03 -0.05 0.04 -0.04 1.22 1.20 2p1aA1 SER 17 H 0.10 0.50 -0.08 -0.55 8.46 8.43 2p1aA1 SER 17 HA 0.20 0.02 0.46 -0.75 4.49 4.42 2p1aA1 SER 17 HB2 0.25 0.10 0.18 -0.04 3.95 4.43 2p1aA1 SER 17 HB3 0.25 -0.02 0.04 -0.04 3.93 4.16 2p1aA1 ILE 18 H 0.05 0.41 -0.17 -0.55 8.25 7.99 2p1aA1 ILE 18 HA 0.00 0.08 0.49 -0.75 4.18 3.99 2p1aA1 ILE 18 HB -0.01 0.04 0.15 -0.04 1.89 2.03 2p1aA1 ILE 18 HG12 0.01 0.02 0.10 -0.04 1.49 1.58 2p1aA1 ILE 18 HG13 0.03 0.09 0.07 -0.04 1.21 1.36 2p1aA1 ILE 18 HG23 -0.01 -0.03 -0.09 -0.04 0.93 0.76 2p1aA1 ILE 18 HD13 -0.02 -0.03 -0.01 -0.04 0.88 0.78 2p1aA1 GLN 19 H 0.02 0.30 -0.17 -0.55 8.47 8.06 2p1aA1 GLN 19 HA -0.01 0.01 0.34 -0.75 4.36 3.95 2p1aA1 GLN 19 HB2 -0.00 -0.08 0.13 -0.04 2.15 2.15 2p1aA1 GLN 19 HB3 -0.00 0.00 0.11 -0.04 2.02 2.09 2p1aA1 GLN 19 HG2 0.03 0.16 0.26 -0.04 2.40 2.80 2p1aA1 GLN 19 HG3 0.02 -0.02 0.12 -0.04 2.39 2.47 2p1aA1 GLN 19 HE21 0.02 -0.06 0.01 -0.04 6.97 6.89 2p1aA1 GLN 19 HE22 0.03 0.01 0.07 -0.04 7.69 7.76 2p1aA1 LEU 21 HA -0.10 -0.12 0.29 -0.75 4.35 3.67 2p1aA1 LEU 21 HB2 -0.11 0.21 0.11 -0.04 1.64 1.82 2p1aA1 LEU 21 HB3 -0.14 -0.14 0.02 -0.04 1.64 1.33 2p1aA1 LEU 21 HG -0.53 0.14 0.13 -0.04 1.64 1.34 2p1aA1 LEU 21 HD13 -0.13 -0.01 0.02 -0.04 0.93 0.78 2p1aA1 LEU 21 HD23 -0.83 -0.05 0.01 -0.04 0.89 -0.02 2p1aA1 ASP 22 H -0.04 0.42 -1.07 -0.55 8.40 7.17 2p1aA1 ASP 22 HA -0.03 0.03 0.67 -0.75 4.63 4.54 2p1aA1 ASP 22 HB2 -0.04 0.20 0.17 -0.04 2.71 3.00 2p1aA1 ASP 22 HB3 -0.04 -0.12 0.12 -0.04 2.70 2.61 2p1aA1 GLN 23 H -0.16 0.26 0.01 -0.55 8.47 8.03 2p1aA1 GLN 23 HA -0.20 0.08 0.54 -0.75 4.36 4.03 2p1aA1 GLN 23 HB2 -0.82 0.03 -0.03 -0.04 2.15 1.28 2p1aA1 GLN 23 HB3 -0.37 -0.07 0.14 -0.04 2.02 1.69 2p1aA1 GLN 23 HG2 -0.14 0.19 0.01 -0.04 2.40 2.41 2p1aA1 GLN 23 HG3 -0.15 -0.06 0.00 -0.04 2.39 2.15 2p1aA1 GLN 23 HE21 -0.04 -0.10 0.01 -0.04 6.97 6.80 2p1aA1 GLN 23 HE22 -0.04 0.19 0.07 -0.04 7.69 7.87 2p1aA1 TYR 24 H -0.05 0.40 -0.44 -0.55 8.29 7.64 2p1aA1 TYR 24 HA 0.01 0.08 0.72 -0.75 4.56 4.61 2p1aA1 TYR 24 HB2 -0.03 0.08 -0.09 -0.04 3.06 2.99 2p1aA1 TYR 24 HB3 0.03 -0.10 0.05 -0.04 2.98 2.91 2p1aA1 TYR 24 HD2 -0.03 -0.00 -0.05 -0.04 7.15 7.04 2p1aA1 TYR 24 HE2 0.06 0.03 -0.06 -0.04 6.85 6.85 2p1aA1 THR 25 H 0.15 0.06 0.17 -0.55 8.28 8.11 2p1aA1 THR 25 HA 0.07 0.26 0.81 -0.75 4.39 4.77 2p1aA1 THR 25 HB 0.05 -0.27 0.07 -0.04 4.32 4.13 2p1aA1 THR 25 HG23 0.03 -0.01 0.14 -0.04 1.22 1.34 2p1aA1 GLU 26 H 0.07 0.17 0.18 -0.55 8.60 8.48 2p1aA1 GLU 26 HA 0.25 0.17 0.40 -0.75 4.29 4.35 2p1aA1 GLU 26 HB2 0.01 -0.04 0.17 -0.04 2.09 2.18 2p1aA1 GLU 26 HB3 -0.05 0.11 0.05 -0.04 1.99 2.06 2p1aA1 GLU 26 HG2 0.34 0.05 0.06 -0.04 2.34 2.76 2p1aA1 GLU 26 HG3 0.12 -0.01 0.15 -0.04 2.34 2.56 2p1aA1 ILE 27 H 0.01 0.06 -0.06 -0.55 8.25 7.70 2p1aA1 ILE 27 HA -0.06 0.14 0.44 -0.75 4.18 3.94 2p1aA1 ILE 27 HB 0.00 -0.07 0.10 -0.04 1.89 1.88 2p1aA1 ILE 27 HG12 -0.03 -0.07 0.07 -0.04 1.49 1.42 2p1aA1 ILE 27 HG13 -0.02 0.04 0.04 -0.04 1.21 1.23 2p1aA1 ILE 27 HG23 -0.01 0.03 -0.12 -0.04 0.93 0.79 2p1aA1 ILE 27 HD13 -0.05 0.03 0.01 -0.04 0.88 0.83 2p1aA1 ASP 28 H 0.05 -0.01 -0.21 -0.55 8.40 7.69 2p1aA1 ASP 28 HA 0.04 0.05 0.34 -0.75 4.63 4.30 2p1aA1 ASP 28 HB2 0.14 0.06 0.17 -0.04 2.71 3.03 2p1aA1 ASP 28 HB3 0.12 0.09 0.09 -0.04 2.70 2.96 2p1aA1 LEU 29 H 0.09 0.45 -0.20 -0.55 8.37 8.16 2p1aA1 LEU 29 HA 0.01 0.09 0.49 -0.75 4.35 4.19 2p1aA1 LEU 29 HB2 0.31 0.05 0.01 -0.04 1.64 1.98 2p1aA1 LEU 29 HB3 0.22 -0.05 -0.22 -0.04 1.64 1.55 2p1aA1 LEU 29 HG 0.09 0.00 -0.07 -0.04 1.64 1.62 2p1aA1 LEU 29 HD13 0.02 0.02 -0.15 -0.04 0.93 0.77 2p1aA1 LEU 29 HD23 -0.22 0.02 -0.10 -0.04 0.89 0.55 2p1aA1 LYS 30 H 0.02 0.37 -0.17 -0.55 8.42 8.09 2p1aA1 LYS 30 HA 0.02 -0.05 0.59 -0.75 4.32 4.13 2p1aA1 LYS 30 HB2 -0.12 0.02 0.21 -0.04 1.87 1.94 2p1aA1 LYS 30 HB3 -0.12 -0.03 0.02 -0.04 1.79 1.63 2p1aA1 LYS 30 HG2 -0.38 -0.04 0.03 -0.04 1.46 1.03 2p1aA1 LYS 30 HG3 -0.62 0.04 0.04 -0.04 1.46 0.88 2p1aA1 LYS 30 HD2 -0.39 -0.08 -0.15 -0.04 1.69 1.02 2p1aA1 LYS 30 HD3 -0.29 -0.03 -0.02 -0.04 1.68 1.31 2p1aA1 LYS 30 HE2 -0.65 0.01 -0.02 -0.04 2.99 2.29 2p1aA1 LYS 30 HE3 -1.91 0.01 -0.05 -0.04 2.99 1.01 2p1aA1 ILE 31 H -0.00 0.36 -0.13 -0.55 8.25 7.93 2p1aA1 ILE 31 HA -0.01 0.06 0.49 -0.75 4.18 3.96 2p1aA1 ILE 31 HB 0.00 0.01 0.13 -0.04 1.89 1.99 2p1aA1 ILE 31 HG12 -0.00 0.13 -0.04 -0.04 1.49 1.54 2p1aA1 ILE 31 HG13 -0.00 -0.09 -0.02 -0.04 1.21 1.05 2p1aA1 ILE 31 HG23 -0.00 -0.03 -0.14 -0.04 0.93 0.72 2p1aA1 ILE 31 HD13 -0.02 -0.04 -0.06 -0.04 0.88 0.72 2p1aA1 ALA 32 H 0.00 0.35 0.03 -0.55 8.40 8.24 2p1aA1 ALA 32 HA -0.01 -0.15 0.13 -0.75 4.34 3.56 2p1aA1 ALA 32 HB3 -0.02 -0.01 0.13 -0.04 1.41 1.48 2p1aA1 PRO 33 HA -0.02 -0.09 0.37 -0.51 4.44 4.20 2p1aA1 PRO 33 HB2 -0.02 -0.00 -0.20 -0.04 2.28 2.01 2p1aA1 PRO 33 HB3 -0.02 0.17 0.09 -0.04 2.02 2.22 2p1aA1 PRO 33 HG2 -0.03 -0.06 0.04 -0.04 2.03 1.93 2p1aA1 PRO 33 HG3 -0.04 0.08 0.06 -0.04 2.03 2.08 2p1aA1 PRO 33 HD2 -0.02 0.34 0.32 -0.04 3.68 4.28 2p1aA1 PRO 33 HD3 -0.04 0.03 0.25 -0.04 3.65 3.85 2p1aA1 ILE 34 H -0.01 0.03 0.08 -0.55 8.25 7.80 2p1aA1 ILE 34 HA -0.01 0.15 0.30 -0.75 4.18 3.88 2p1aA1 ILE 34 HB -0.01 -0.08 0.17 -0.04 1.89 1.93 2p1aA1 ILE 34 HG12 -0.00 -0.04 0.08 -0.04 1.49 1.49 2p1aA1 ILE 34 HG13 -0.00 -0.02 0.04 -0.04 1.21 1.19 2p1aA1 ILE 34 HG23 -0.00 0.00 -0.06 -0.04 0.93 0.82 2p1aA1 ILE 34 HD13 -0.00 0.02 -0.06 -0.04 0.88 0.80 2p1aA1 GLN 35 H -0.01 0.05 -0.02 -0.55 8.47 7.94 2p1aA1 GLN 35 HA -0.01 0.13 0.69 -0.75 4.36 4.42 2p1aA1 SER 36 H -0.01 0.44 0.13 -0.55 8.46 8.47 2p1aA1 SER 36 HA -0.02 -0.04 0.45 -0.75 4.49 4.14 2p1aA1 SER 36 HB2 -0.02 0.07 -0.11 -0.04 3.95 3.85 2p1aA1 SER 36 HB3 -0.02 0.32 -0.17 -0.04 3.93 4.03 2p1aA1 LYS 37 H -0.02 0.07 0.16 -0.55 8.42 8.08 2p1aA1 LYS 37 HA -0.01 0.14 0.67 -0.75 4.32 4.37 2p1aA1 ARG 38 H -0.03 0.02 0.03 -0.55 8.46 7.93 2p1aA1 ARG 38 HA -0.02 0.14 0.81 -0.75 4.34 4.52 2p1aA1 ARG 38 HB2 -0.05 -0.04 0.03 -0.04 1.90 1.80 2p1aA1 ARG 38 HB3 -0.05 0.10 -0.03 -0.04 1.80 1.78 2p1aA1 ARG 38 HG2 -0.05 0.03 -0.01 -0.04 1.67 1.60 2p1aA1 ARG 38 HG3 -0.04 -0.07 -0.21 -0.04 1.67 1.31 2p1aA1 ARG 38 HD2 -0.10 0.05 -0.05 -0.04 3.22 3.08 2p1aA1 ARG 38 HD3 -0.08 -0.02 -0.04 -0.04 3.22 3.04 2p1aA1 SER 39 H 0.01 0.07 0.17 -0.55 8.46 8.16 2p1aA1 SER 39 HA 0.01 0.48 0.89 -0.75 4.49 5.12 2p1aA1 SER 39 HB2 0.07 0.10 0.14 -0.04 3.95 4.23 2p1aA1 SER 39 HB3 0.03 0.14 -0.01 -0.04 3.93 4.05 2p1aA1 LEU 40 H 0.02 0.74 0.26 -0.55 8.37 8.84 2p1aA1 LEU 40 HA -0.03 0.01 0.45 -0.75 4.35 4.03 2p1aA1 LEU 40 HB2 -0.00 0.15 0.21 -0.04 1.64 1.96 2p1aA1 LEU 40 HB3 0.05 -0.07 -0.00 -0.04 1.64 1.57 2p1aA1 LEU 40 HG -0.12 -0.03 -0.03 -0.04 1.64 1.41 2p1aA1 LEU 40 HD13 -0.07 0.04 -0.25 -0.04 0.93 0.60 2p1aA1 LEU 40 HD23 -0.18 -0.01 -0.06 -0.04 0.89 0.60 2p1aA1 PHE 41 H 0.22 0.39 -0.29 -0.55 8.34 8.11 2p1aA1 PHE 41 HA 0.09 0.05 0.32 -0.75 4.62 4.33 2p1aA1 PHE 41 HB2 0.02 -0.04 -0.36 -0.04 3.15 2.72 2p1aA1 PHE 41 HB3 0.02 -0.04 -0.05 -0.04 3.06 2.96 2p1aA1 PHE 41 HD2 0.02 -0.01 -0.16 -0.04 7.28 7.08 2p1aA1 PHE 41 HE2 0.00 -0.05 -0.10 -0.04 7.38 7.19 2p1aA1 PHE 41 HZ 0.00 0.02 -0.46 -0.04 7.32 6.83 2p1aA1 GLU 42 H 0.21 0.10 -0.20 -0.55 8.60 8.17 2p1aA1 GLU 42 HA 0.12 0.07 0.23 -0.75 4.29 3.96 2p1aA1 GLU 42 HB2 0.13 -0.00 0.10 -0.04 2.09 2.27 2p1aA1 GLU 42 HB3 0.07 0.08 0.15 -0.04 1.99 2.24 2p1aA1 TYR 44 HA -0.06 -0.13 0.31 -0.75 4.56 3.93 2p1aA1 TYR 44 HB2 -0.14 0.16 0.14 -0.04 3.06 3.18 2p1aA1 TYR 44 HB3 -0.14 -0.03 -0.10 -0.04 2.98 2.67 2p1aA1 TYR 44 HD2 -0.08 -0.01 0.01 -0.04 7.15 7.04 2p1aA1 TYR 44 HE2 -0.11 -0.02 0.02 -0.04 6.85 6.71 2p1aA1 ALA 45 H -0.07 0.72 -0.72 -0.55 8.40 7.77 2p1aA1 ALA 45 HA -0.13 0.01 0.47 -0.75 4.34 3.93 2p1aA1 ALA 45 HB3 -0.15 0.03 0.05 -0.04 1.41 1.30 2p1aA1 HIS 46 H 0.10 0.54 0.36 -0.55 8.41 8.86 2p1aA1 HIS 46 HA 0.07 0.04 0.44 -0.75 4.63 4.43 2p1aA1 HIS 46 HB2 0.02 0.18 0.14 -0.04 3.26 3.56 2p1aA1 HIS 46 HB3 -0.08 -0.02 0.01 -0.04 3.20 3.07 2p1aA1 HIS 46 HD2 -0.18 0.05 -0.00 -0.04 6.97 6.80 2p1aA1 HIS 46 HE1 0.10 -0.04 -0.07 -0.04 7.75 7.69 2p1aA1 LEU 47 H -0.16 0.21 -0.25 -0.55 8.37 7.62 2p1aA1 LEU 47 HA -0.49 -0.05 0.38 -0.75 4.35 3.44 2p1aA1 LEU 47 HB2 -0.29 -0.01 0.06 -0.04 1.64 1.36 2p1aA1 LEU 47 HB3 -0.10 0.27 0.11 -0.04 1.64 1.88 2p1aA1 LEU 47 HG -0.58 -0.03 -0.14 -0.04 1.64 0.84 2p1aA1 LEU 47 HD13 -0.94 -0.04 -0.00 -0.04 0.93 -0.09 2p1aA1 LEU 47 HD23 -0.18 0.03 -0.01 -0.04 0.89 0.68 2p1aA1 SER 48 H -0.04 0.56 -0.25 -0.55 8.46 8.18 2p1aA1 SER 48 HA 0.09 0.01 0.35 -0.75 4.49 4.19 2p1aA1 SER 48 HB2 0.03 -0.12 0.05 -0.04 3.95 3.86 2p1aA1 SER 48 HB3 0.01 0.12 0.07 -0.04 3.93 4.09 2p1aA1 LEU 49 H -0.06 0.38 -0.45 -0.55 8.37 7.69 2p1aA1 LEU 49 HA 0.10 0.09 0.75 -0.75 4.35 4.54 2p1aA1 LEU 49 HB2 -0.19 0.17 0.06 -0.04 1.64 1.64 2p1aA1 LEU 49 HB3 -0.33 -0.16 0.06 -0.04 1.64 1.17 2p1aA1 LEU 49 HG -0.19 0.14 -0.01 -0.04 1.64 1.53 2p1aA1 LEU 49 HD13 -0.51 -0.01 -0.20 -0.04 0.93 0.16 2p1aA1 LEU 49 HD23 -0.48 0.03 -0.02 -0.04 0.89 0.38 2p1aA1 ILE 50 H -0.00 0.53 -0.22 -0.55 8.25 8.01 2p1aA1 ILE 50 HA 0.00 0.01 0.33 -0.75 4.18 3.76 2p1aA1 ILE 50 HB 0.11 0.13 0.15 -0.04 1.89 2.24 2p1aA1 ILE 50 HG12 -0.43 -0.08 -0.02 -0.04 1.49 0.92 2p1aA1 ILE 50 HG13 -0.20 0.23 0.11 -0.04 1.21 1.31 2p1aA1 ILE 50 HG23 -0.15 -0.03 -0.15 -0.04 0.93 0.56 2p1aA1 ILE 50 HD13 -0.31 -0.01 -0.06 -0.04 0.88 0.46 2p1aA1 CYS 51 H 0.13 0.25 -0.14 -0.55 8.50 8.19 2p1aA1 CYS 51 HA 0.05 0.04 0.31 -0.75 4.58 4.23 2p1aA1 CYS 51 HB2 -0.00 0.04 -0.04 -0.04 2.97 2.93 2p1aA1 CYS 51 HB3 -0.07 0.09 -0.30 -0.04 2.97 2.64 2p1aA1 HIS 52 H 0.13 0.19 -0.24 -0.55 8.41 7.94 2p1aA1 HIS 52 HA -0.01 0.05 0.47 -0.75 4.63 4.39 2p1aA1 HIS 52 HB2 0.22 0.11 0.15 -0.04 3.26 3.70 2p1aA1 HIS 52 HB3 0.01 -0.01 -0.04 -0.04 3.20 3.11 2p1aA1 HIS 52 HD2 -0.01 -0.03 0.00 -0.04 6.97 6.89 2p1aA1 HIS 52 HE1 0.05 0.13 0.11 -0.04 7.75 7.99 2p1aA1 ALA 53 H 0.17 0.79 -0.01 -0.55 8.40 8.81 2p1aA1 ALA 53 HA -0.18 -0.02 0.36 -0.75 4.34 3.74 2p1aA1 ALA 53 HB3 0.06 0.01 0.05 -0.04 1.41 1.49 2p1aA1 ASP 54 H 0.12 0.83 -0.02 -0.55 8.40 8.78 2p1aA1 ASP 54 HA 0.16 -0.02 0.48 -0.75 4.63 4.50 2p1aA1 ASP 54 HB2 0.17 0.16 0.08 -0.04 2.71 3.08 2p1aA1 ASP 54 HB3 0.25 -0.04 -0.03 -0.04 2.70 2.85 2p1aA1 LEU 55 H 0.03 0.44 -0.28 -0.55 8.37 8.01 2p1aA1 LEU 55 HA 0.02 0.02 0.54 -0.75 4.35 4.17 2p1aA1 LEU 55 HB2 0.02 0.06 0.14 -0.04 1.64 1.81 2p1aA1 LEU 55 HB3 -0.03 0.14 0.16 -0.04 1.64 1.87 2p1aA1 LEU 55 HG -0.03 -0.02 -0.19 -0.04 1.64 1.36 2p1aA1 LEU 55 HD13 0.05 -0.02 0.03 -0.04 0.93 0.95 2p1aA1 LEU 55 HD23 -0.04 -0.00 -0.12 -0.04 0.89 0.68 2p1aA1 LEU 56 H -0.08 0.59 -0.09 -0.55 8.37 8.24 2p1aA1 LEU 56 HA -0.10 0.04 0.42 -0.75 4.35 3.95 2p1aA1 LEU 56 HB2 -0.16 0.17 0.16 -0.04 1.64 1.76 2p1aA1 LEU 56 HB3 -0.14 -0.13 -0.04 -0.04 1.64 1.29 2p1aA1 LEU 56 HG -0.26 0.18 0.03 -0.04 1.64 1.55 2p1aA1 LEU 56 HD13 -0.75 -0.03 -0.08 -0.04 0.93 0.02 2p1aA1 LEU 56 HD23 -0.16 -0.02 -0.02 -0.04 0.89 0.65 2p1aA1 ILE 57 H -0.04 0.51 -0.16 -0.55 8.25 8.01 2p1aA1 ILE 57 HA -0.01 -0.00 0.37 -0.75 4.18 3.79 2p1aA1 ILE 57 HB -0.13 0.13 0.16 -0.04 1.89 2.01 2p1aA1 ILE 57 HG12 0.45 -0.09 -0.00 -0.04 1.49 1.81 2p1aA1 ILE 57 HG13 0.22 0.16 0.05 -0.04 1.21 1.59 2p1aA1 ILE 57 HG23 -0.39 -0.03 -0.08 -0.04 0.93 0.38 2p1aA1 ILE 57 HD13 0.56 -0.02 -0.07 -0.04 0.88 1.31 2p1aA1 LEU 58 H -0.37 0.54 -0.17 -0.55 8.37 7.82 2p1aA1 LEU 58 HA -0.85 0.02 0.35 -0.75 4.35 3.12 2p1aA1 LEU 58 HB2 -0.52 -0.04 0.12 -0.04 1.64 1.15 2p1aA1 LEU 58 HB3 -0.17 0.13 0.19 -0.04 1.64 1.74 2p1aA1 LEU 58 HG -0.08 0.01 -0.21 -0.04 1.64 1.31 2p1aA1 LEU 58 HD13 -0.19 -0.02 0.05 -0.04 0.93 0.74 2p1aA1 LEU 58 HD23 0.27 -0.03 -0.00 -0.04 0.89 1.09 2p1aA1 ASN 59 H -0.15 0.45 -0.36 -0.55 8.53 7.92 2p1aA1 ASN 59 HA -0.09 0.08 0.62 -0.75 4.76 4.62 2p1aA1 ASN 59 HB2 -0.08 0.05 0.14 -0.04 2.88 2.94 2p1aA1 ASN 59 HB3 -0.06 -0.09 0.19 -0.04 2.79 2.79 2p1aA1 ASN 59 HD21 -0.04 -0.05 -0.04 -0.04 7.03 6.85 2p1aA1 ASN 59 HD22 -0.05 -0.04 -0.09 -0.04 7.74 7.51 2p1aA1 GLY 60 H -0.15 0.39 -0.58 -0.55 8.43 7.55 2p1aA1 GLY 60 HA2 -0.07 0.08 0.28 -0.51 4.01 3.78 2p1aA1 GLY 60 HA3 -0.05 -0.02 0.31 -0.51 4.01 3.73 2p1aA1 SER 61 H -0.05 0.52 -0.13 -0.55 8.46 8.25 2p1aA1 SER 61 HA -0.02 0.01 0.44 -0.75 4.49 4.17 2p1aA1 SER 61 HB2 0.00 0.01 -0.34 -0.04 3.95 3.58 2p1aA1 SER 61 HB3 -0.01 -0.12 -0.07 -0.04 3.93 3.69 2p1aA1 THR 62 H -0.01 0.04 0.18 -0.55 8.28 7.93 2p1aA1 THR 62 HA 0.01 0.24 0.55 -0.75 4.39 4.43 2p1aA1 THR 62 HB -0.05 -0.07 0.18 -0.04 4.32 4.35 2p1aA1 THR 62 HG23 -0.01 0.07 0.09 -0.04 1.22 1.33 2p1aA1 GLU 63 H -0.25 0.23 0.18 -0.55 8.60 8.22 2p1aA1 GLU 63 HA -1.36 0.13 0.43 -0.75 4.29 2.74 2p1aA1 GLU 63 HB2 -0.39 0.08 0.12 -0.04 2.09 1.85 2p1aA1 GLU 63 HB3 -0.17 -0.02 0.13 -0.04 1.99 1.88 2p1aA1 GLU 63 HG2 -0.10 -0.02 -0.17 -0.04 2.34 2.02 2p1aA1 GLU 63 HG3 -0.20 0.02 0.02 -0.04 2.34 2.15 2p1aA1 LYS 64 H -0.10 0.12 -0.05 -0.55 8.42 7.84 2p1aA1 LYS 64 HA 0.01 0.13 0.41 -0.75 4.32 4.11 2p1aA1 LYS 64 HB2 -0.03 0.05 0.09 -0.04 1.87 1.93 2p1aA1 LYS 64 HB3 -0.01 -0.00 0.02 -0.04 1.79 1.76 2p1aA1 LYS 64 HG2 0.03 0.00 -0.15 -0.04 1.46 1.31 2p1aA1 LYS 64 HG3 0.01 0.01 0.06 -0.04 1.46 1.50 2p1aA1 LYS 64 HD2 -0.02 0.02 0.00 -0.04 1.69 1.65 2p1aA1 LYS 64 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.63 2p1aA1 LYS 64 HE2 0.02 0.00 -0.03 -0.04 2.99 2.95 2p1aA1 LYS 64 HE3 0.01 0.02 -0.01 -0.04 2.99 2.96 2p1aA1 GLU 65 H -0.02 0.05 -0.29 -0.55 8.60 7.79 2p1aA1 GLU 65 HA 0.04 0.00 0.47 -0.75 4.29 4.05 2p1aA1 GLU 65 HB2 -0.01 0.00 0.09 -0.04 2.09 2.13 2p1aA1 GLU 65 HB3 -0.01 0.00 0.05 -0.04 1.99 1.98 2p1aA1 GLU 65 HG2 -0.04 0.02 -0.25 -0.04 2.34 2.03 2p1aA1 GLU 65 HG3 -0.01 0.00 0.02 -0.04 2.34 2.31 2p1aA1 LEU 66 H 0.02 0.45 -0.22 -0.55 8.37 8.08 2p1aA1 LEU 66 HA 0.19 0.05 0.43 -0.75 4.35 4.28 2p1aA1 LEU 66 HB2 0.14 0.09 0.11 -0.04 1.64 1.94 2p1aA1 LEU 66 HB3 0.40 0.01 -0.04 -0.04 1.64 1.97 2p1aA1 LEU 66 HG 0.50 -0.00 -0.05 -0.04 1.64 2.05 2p1aA1 LEU 66 HD13 0.24 0.05 0.02 -0.04 0.93 1.20 2p1aA1 LEU 66 HD23 0.08 0.03 -0.16 -0.04 0.89 0.79 2p1aA1 HIS 67 H 0.18 0.46 -0.12 -0.55 8.41 8.38 2p1aA1 HIS 67 HA 0.16 0.06 0.43 -0.75 4.63 4.53 2p1aA1 HIS 67 HB2 0.04 0.02 0.09 -0.04 3.26 3.37 2p1aA1 HIS 67 HB3 0.04 0.02 0.18 -0.04 3.20 3.40 2p1aA1 HIS 67 HD2 0.04 0.00 -0.18 -0.04 6.97 6.79 2p1aA1 HIS 67 HE1 0.03 0.02 -0.02 -0.04 7.75 7.73 2p1aA1 THR 68 H 0.19 0.66 -0.05 -0.55 8.28 8.53 2p1aA1 THR 68 HA 0.09 0.02 0.38 -0.75 4.39 4.12 2p1aA1 THR 68 HB 0.10 0.06 0.15 -0.04 4.32 4.59 2p1aA1 THR 68 HG23 0.07 -0.01 -0.05 -0.04 1.22 1.18 2p1aA1 PHE 69 H 0.21 0.53 -0.22 -0.55 8.34 8.32 2p1aA1 PHE 69 HA -0.06 -0.01 0.40 -0.75 4.62 4.20 2p1aA1 PHE 69 HB2 -0.06 0.04 0.09 -0.04 3.15 3.18 2p1aA1 PHE 69 HB3 -0.11 0.04 0.18 -0.04 3.06 3.13 2p1aA1 PHE 69 HD2 -0.32 -0.01 -0.02 -0.04 7.28 6.89 2p1aA1 PHE 69 HE2 -0.24 0.02 -0.01 -0.04 7.38 7.11 2p1aA1 PHE 69 HZ -0.27 -0.02 -0.02 -0.04 7.32 6.97 2p1aA1 TYR 70 H 0.18 0.55 -0.02 -0.55 8.29 8.45 2p1aA1 TYR 70 HA -0.26 0.05 0.32 -0.75 4.56 3.91 2p1aA1 TYR 70 HB2 -0.01 0.09 0.13 -0.04 3.06 3.23 2p1aA1 TYR 70 HB3 -0.02 -0.01 -0.03 -0.04 2.98 2.89 2p1aA1 TYR 70 HD2 -0.05 0.09 0.01 -0.04 7.15 7.15 2p1aA1 TYR 70 HE2 -0.31 0.04 -0.04 -0.04 6.85 6.50 2p1aA1 LYS 71 H -0.02 0.44 -0.26 -0.55 8.42 8.03 2p1aA1 LYS 71 HA -0.04 0.04 0.49 -0.75 4.32 4.06 2p1aA1 LYS 71 HB2 -0.26 0.05 0.09 -0.04 1.87 1.71 2p1aA1 LYS 71 HB3 -0.04 -0.02 0.14 -0.04 1.79 1.83 2p1aA1 LYS 71 HG2 -0.01 0.01 -0.13 -0.04 1.46 1.29 2p1aA1 LYS 71 HG3 -0.04 -0.02 0.03 -0.04 1.46 1.40 2p1aA1 LYS 71 HD2 0.07 -0.03 -0.03 -0.04 1.69 1.66 2p1aA1 LYS 71 HD3 0.02 -0.03 -0.05 -0.04 1.68 1.58 2p1aA1 LYS 71 HE2 0.14 -0.06 -0.04 -0.04 2.99 2.98 2p1aA1 LYS 71 HE3 0.07 0.02 -0.03 -0.04 2.99 3.01 2p1aA1 GLU 72 H -0.04 0.62 0.02 -0.55 8.60 8.66 2p1aA1 GLU 72 HA -0.02 0.13 0.65 -0.75 4.29 4.29 2p1aA1 GLU 72 HB2 -0.00 0.09 0.11 -0.04 2.09 2.24 2p1aA1 GLU 72 HB3 -0.01 -0.06 0.04 -0.04 1.99 1.92 2p1aA1 GLU 72 HG2 0.01 -0.01 -0.05 -0.04 2.34 2.25 2p1aA1 GLU 72 HG3 0.01 -0.03 0.02 -0.04 2.34 2.30 2p1aA1 GLN 73 H -0.19 0.60 0.11 -0.55 8.47 8.44 2p1aA1 GLN 73 HA -0.14 0.12 0.66 -0.75 4.36 4.24 2p1aA1 GLN 73 HB2 -0.83 0.09 0.10 -0.04 2.15 1.47 2p1aA1 GLN 73 HB3 -0.31 -0.07 0.15 -0.04 2.02 1.75 2p1aA1 GLN 73 HG2 -0.04 0.01 0.05 -0.04 2.40 2.37 2p1aA1 GLN 73 HG3 0.11 -0.08 0.02 -0.04 2.39 2.39 2p1aA1 GLN 73 HE21 -0.00 -0.01 -0.10 -0.04 6.97 6.81 2p1aA1 GLN 73 HE22 0.01 -0.03 -0.12 -0.04 7.69 7.51 2p1aA1 THR 74 H -0.13 0.16 -0.47 -0.55 8.28 7.30 2p1aA1 THR 74 HA -0.17 0.06 0.44 -0.75 4.39 3.96 2p1aA1 THR 74 HB -0.02 -0.00 0.01 -0.04 4.32 4.27 2p1aA1 THR 74 HG23 -0.00 0.03 -0.14 -0.04 1.22 1.07 2p1aA1 PRO 75 HA -0.03 0.00 0.53 -0.51 4.44 4.43 2p1aA1 PRO 75 HB2 -0.09 0.08 0.01 -0.04 2.28 2.24 2p1aA1 PRO 75 HB3 -0.04 -0.15 0.15 -0.04 2.02 1.94 2p1aA1 PRO 75 HG2 -0.07 0.07 0.05 -0.04 2.03 2.04 2p1aA1 PRO 75 HG3 -0.08 0.04 0.11 -0.04 2.03 2.06 2p1aA1 PRO 75 HD2 -0.10 0.13 0.23 -0.04 3.68 3.91 2p1aA1 PRO 75 HD3 -0.15 0.16 0.26 -0.04 3.65 3.89 2p1aA1 GLU 76 H 0.03 0.04 0.18 -0.55 8.60 8.31 2p1aA1 GLU 76 HA 0.27 0.24 0.76 -0.75 4.29 4.81 2p1aA1 GLU 76 HB2 0.05 -0.06 0.07 -0.04 2.09 2.12 2p1aA1 GLU 76 HB3 0.08 -0.04 0.14 -0.04 1.99 2.13 2p1aA1 GLU 76 HG2 0.08 0.04 -0.05 -0.04 2.34 2.38 2p1aA1 GLU 76 HG3 0.04 0.15 -0.11 -0.04 2.34 2.38 2p1aA1 THR 77 H 0.06 0.17 0.03 -0.55 8.28 8.00 2p1aA1 THR 77 HA 0.21 0.18 0.67 -0.75 4.39 4.70 2p1aA1 THR 77 HB 0.06 -0.07 0.15 -0.04 4.32 4.42 2p1aA1 THR 77 HG23 0.06 0.02 -0.15 -0.04 1.22 1.11 2p1aA1 ILE 78 H 0.09 0.09 0.13 -0.55 8.25 8.01 2p1aA1 ILE 78 HA -0.07 0.20 0.42 -0.75 4.18 3.97 2p1aA1 ILE 78 HB 0.02 -0.14 0.14 -0.04 1.89 1.87 2p1aA1 ILE 78 HG12 -0.05 0.12 -0.04 -0.04 1.49 1.48 2p1aA1 ILE 78 HG13 0.12 -0.18 0.00 -0.04 1.21 1.12 2p1aA1 ILE 78 HG23 -0.05 0.08 -0.13 -0.04 0.93 0.79 2p1aA1 ILE 78 HD13 0.06 0.04 -0.12 -0.04 0.88 0.82 2p1aA1 ALA 79 H 0.01 -0.03 -0.05 -0.55 8.40 7.79 2p1aA1 ALA 79 HA -0.00 0.14 0.39 -0.75 4.34 4.12 2p1aA1 ALA 79 HB3 0.01 -0.02 0.05 -0.04 1.41 1.41 2p1aA1 GLN 80 H 0.01 -0.03 -0.29 -0.55 8.47 7.61 2p1aA1 GLN 80 HA 0.00 0.05 0.39 -0.75 4.36 4.06 2p1aA1 GLN 80 HB2 0.00 -0.09 0.10 -0.04 2.15 2.12 2p1aA1 GLN 80 HB3 -0.01 0.06 0.14 -0.04 2.02 2.16 2p1aA1 GLN 80 HG2 0.00 -0.04 -0.03 -0.04 2.40 2.30 2p1aA1 GLN 80 HG3 -0.00 0.01 0.02 -0.04 2.39 2.38 2p1aA1 GLN 80 HE21 0.01 0.01 -0.03 -0.04 6.97 6.92 2p1aA1 GLN 80 HE22 0.01 -0.02 -0.04 -0.04 7.69 7.59 2p1aA1 GLN 82 HA 0.01 -0.05 0.35 -0.75 4.36 3.91 2p1aA1 GLN 82 HB2 -0.01 0.03 0.15 -0.04 2.15 2.28 2p1aA1 GLN 82 HB3 -0.00 -0.09 -0.00 -0.04 2.02 1.89 2p1aA1 GLN 82 HG2 -0.02 -0.01 0.11 -0.04 2.40 2.44 2p1aA1 GLN 82 HG3 -0.04 0.15 0.11 -0.04 2.39 2.57 2p1aA1 GLN 82 HE21 -0.03 -0.12 -0.12 -0.04 6.97 6.66 2p1aA1 GLN 82 HE22 -0.04 0.42 0.06 -0.04 7.69 8.09 2p1aA1 LYS 83 H 0.01 0.59 -0.39 -0.55 8.42 8.07 2p1aA1 LYS 83 HA 0.03 -0.02 0.44 -0.75 4.32 4.02 2p1aA1 LYS 83 HB2 0.02 0.02 0.10 -0.04 1.87 1.97 2p1aA1 LYS 83 HB3 0.03 -0.09 -0.05 -0.04 1.79 1.63 2p1aA1 LYS 83 HG2 0.02 -0.05 0.01 -0.04 1.46 1.40 2p1aA1 LYS 83 HG3 0.01 0.16 -0.01 -0.04 1.46 1.58 2p1aA1 LYS 83 HD2 0.01 -0.04 -0.08 -0.04 1.69 1.54 2p1aA1 LYS 83 HD3 0.02 -0.03 -0.04 -0.04 1.68 1.59 2p1aA1 LYS 83 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 2p1aA1 LYS 83 HE3 0.01 -0.01 -0.07 -0.04 2.99 2.88 2p1aA1 THR 84 H 0.03 0.62 0.20 -0.55 8.28 8.59 2p1aA1 THR 84 HA 0.14 -0.07 0.38 -0.75 4.39 4.08 2p1aA1 THR 84 HB 0.04 0.09 0.11 -0.04 4.32 4.52 2p1aA1 THR 84 HG23 0.06 0.00 0.07 -0.04 1.22 1.32 2p1aA1 ILE 86 HA 0.05 -0.12 0.35 -0.75 4.18 3.71 2p1aA1 ILE 86 HB 0.04 0.13 0.13 -0.04 1.89 2.16 2p1aA1 ILE 86 HG12 0.01 0.25 0.14 -0.04 1.49 1.85 2p1aA1 ILE 86 HG13 0.01 -0.03 0.02 -0.04 1.21 1.16 2p1aA1 ILE 86 HG23 0.04 -0.04 -0.09 -0.04 0.93 0.81 2p1aA1 ILE 86 HD13 -0.03 -0.04 0.04 -0.04 0.88 0.81 2p1aA1 GLN 87 H 0.09 0.71 -0.60 -0.55 8.47 8.12 2p1aA1 GLN 87 HA 0.05 -0.03 0.46 -0.75 4.36 4.09 2p1aA1 GLN 87 HB2 0.26 0.16 0.19 -0.04 2.15 2.71 2p1aA1 GLN 87 HB3 0.21 -0.10 -0.03 -0.04 2.02 2.05 2p1aA1 GLN 87 HG2 0.07 -0.10 0.03 -0.04 2.40 2.36 2p1aA1 GLN 87 HG3 0.08 0.21 0.06 -0.04 2.39 2.70 2p1aA1 GLN 87 HE21 0.03 -0.05 -0.08 -0.04 6.97 6.83 2p1aA1 GLN 87 HE22 0.05 0.03 -0.10 -0.04 7.69 7.63 2p1aA1 GLY 88 H -0.00 0.83 0.34 -0.55 8.43 9.04 2p1aA1 GLY 88 HA2 -0.81 0.02 0.42 -0.51 4.01 3.13 2p1aA1 GLY 88 HA3 -0.39 0.05 0.28 -0.51 4.01 3.44 2p1aA1 TYR 89 H 0.06 0.27 -0.21 -0.55 8.29 7.87 2p1aA1 TYR 89 HA -0.09 0.01 0.42 -0.75 4.56 4.14 2p1aA1 TYR 89 HB2 -0.11 0.02 0.06 -0.04 3.06 2.99 2p1aA1 TYR 89 HB3 -0.06 0.19 0.12 -0.04 2.98 3.19 2p1aA1 TYR 89 HD2 -0.08 0.04 -0.12 -0.04 7.15 6.95 2p1aA1 TYR 89 HE2 -0.04 0.07 0.01 -0.04 6.85 6.84 2p1aA1 ASP 90 H 0.07 0.73 -0.08 -0.55 8.40 8.57 2p1aA1 ASP 90 HA -0.09 -0.03 0.41 -0.75 4.63 4.17 2p1aA1 ASP 90 HB2 0.07 0.10 0.14 -0.04 2.71 2.98 2p1aA1 ASP 90 HB3 0.01 0.14 0.21 -0.04 2.70 3.02 2p1aA1 LEU 91 H -0.10 0.61 -0.15 -0.55 8.37 8.18 2p1aA1 LEU 91 HA -0.08 0.01 0.43 -0.75 4.35 3.96 2p1aA1 LEU 91 HB2 -0.05 0.07 0.11 -0.04 1.64 1.73 2p1aA1 LEU 91 HB3 -0.14 0.08 0.10 -0.04 1.64 1.64 2p1aA1 LEU 91 HG -0.06 -0.01 -0.12 -0.04 1.64 1.40 2p1aA1 LEU 91 HD13 -0.04 -0.01 0.02 -0.04 0.93 0.85 2p1aA1 LEU 91 HD23 0.00 -0.00 -0.02 -0.04 0.89 0.83 2p1aA1 LEU 92 H -0.16 0.53 -0.20 -0.55 8.37 8.00 2p1aA1 LEU 92 HA 0.03 0.04 0.52 -0.75 4.35 4.18 2p1aA1 LEU 92 HB2 -0.09 0.19 0.14 -0.04 1.64 1.84 2p1aA1 LEU 92 HB3 -0.19 0.04 0.16 -0.04 1.64 1.61 2p1aA1 LEU 92 HG -0.04 -0.05 -0.05 -0.04 1.64 1.46 2p1aA1 LEU 92 HD13 0.14 0.01 0.03 -0.04 0.93 1.08 2p1aA1 LEU 92 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.78 2p1aA1 SER 93 H -0.36 0.76 -0.03 -0.55 8.46 8.28 2p1aA1 SER 93 HA -0.15 0.00 0.40 -0.75 4.49 3.99 2p1aA1 SER 93 HB2 -0.27 0.00 0.15 -0.04 3.95 3.79 2p1aA1 SER 93 HB3 -0.20 0.00 -0.01 -0.04 3.93 3.68 2p1aA1 LYS 94 H -0.13 0.71 -0.03 -0.55 8.42 8.42 2p1aA1 LYS 94 HA -0.08 0.02 0.39 -0.75 4.32 3.90 2p1aA1 LYS 94 HB2 -0.08 0.07 0.11 -0.04 1.87 1.93 2p1aA1 LYS 94 HB3 -0.08 -0.03 -0.01 -0.04 1.79 1.63 2p1aA1 LYS 94 HG2 -0.04 -0.05 0.02 -0.04 1.46 1.35 2p1aA1 LYS 94 HG3 -0.06 0.09 0.07 -0.04 1.46 1.52 2p1aA1 LYS 94 HD2 -0.04 0.01 -0.07 -0.04 1.69 1.55 2p1aA1 LYS 94 HD3 -0.04 -0.03 -0.02 -0.04 1.68 1.56 2p1aA1 THR 95 H -0.12 0.41 -0.42 -0.55 8.28 7.60 2p1aA1 THR 95 HA -0.33 0.02 0.45 -0.75 4.39 3.78 2p1aA1 THR 95 HB -0.11 0.07 0.25 -0.04 4.32 4.49 2p1aA1 THR 95 HG23 -0.50 -0.02 -0.08 -0.04 1.22 0.58 2p1aA1 PHE 96 H 0.04 0.70 0.07 -0.55 8.34 8.60 2p1aA1 PHE 96 HA -0.28 -0.00 0.34 -0.75 4.62 3.92 2p1aA1 PHE 96 HB2 -0.04 0.12 0.14 -0.04 3.15 3.33 2p1aA1 PHE 96 HB3 0.08 -0.06 0.03 -0.04 3.06 3.07 2p1aA1 PHE 96 HD2 0.16 0.08 0.06 -0.04 7.28 7.54 2p1aA1 PHE 96 HE2 0.19 -0.04 -0.21 -0.04 7.38 7.28 2p1aA1 PHE 96 HZ 0.23 0.09 0.03 -0.04 7.32 7.63 2p1aA1 LEU 97 H -0.04 0.63 -0.25 -0.55 8.37 8.17 2p1aA1 LEU 97 HA 0.05 0.06 0.66 -0.75 4.35 4.37 2p1aA1 LEU 97 HB2 -0.03 0.08 0.04 -0.04 1.64 1.69 2p1aA1 LEU 97 HB3 0.00 -0.07 0.10 -0.04 1.64 1.63 2p1aA1 LEU 97 HG 0.03 0.04 0.00 -0.04 1.64 1.67 2p1aA1 LEU 97 HD13 0.00 -0.03 -0.08 -0.04 0.93 0.78 2p1aA1 LEU 97 HD23 0.06 -0.02 -0.03 -0.04 0.89 0.87 2p1aA1 SER 98 H -0.24 0.50 -0.37 -0.55 8.46 7.80 2p1aA1 SER 98 HA -0.05 0.08 0.77 -0.75 4.49 4.54 2p1aA1 SER 98 HB2 -0.09 -0.14 0.15 -0.04 3.95 3.83 2p1aA1 SER 98 HB3 -0.15 0.15 0.14 -0.04 3.93 4.04 2p1aA1 TYR 99 H -0.05 0.27 -0.25 -0.55 8.29 7.71 2p1aA1 TYR 99 HA -0.04 0.04 0.73 -0.75 4.56 4.54 2p1aA1 TYR 99 HB2 0.01 0.13 0.08 -0.04 3.06 3.24 2p1aA1 TYR 99 HB3 -0.01 -0.09 -0.05 -0.04 2.98 2.80 2p1aA1 TYR 99 HD2 -0.28 -0.03 -0.06 -0.04 7.15 6.74 2p1aA1 TYR 99 HE2 -0.92 -0.02 -0.08 -0.04 6.85 5.79 2p1aA1 SER 100 H 0.12 0.06 0.21 -0.55 8.46 8.30 2p1aA1 SER 100 HA 0.07 0.24 0.67 -0.75 4.49 4.71 2p1aA1 SER 100 HB2 0.03 -0.06 0.19 -0.04 3.95 4.08 2p1aA1 SER 100 HB3 0.04 0.16 0.15 -0.04 3.93 4.24 2p1aA1 ASN 101 H 0.04 0.21 0.17 -0.55 8.53 8.40 2p1aA1 ASN 101 HA 0.04 0.13 0.46 -0.75 4.76 4.63 2p1aA1 ASN 101 HB2 0.01 -0.02 0.13 -0.04 2.88 2.96 2p1aA1 ASN 101 HB3 0.00 0.04 0.05 -0.04 2.79 2.84 2p1aA1 ASN 101 HD21 0.03 0.05 0.05 -0.04 7.03 7.12 2p1aA1 ASN 101 HD22 0.02 -0.01 0.05 -0.04 7.74 7.76 2p1aA1 GLU 102 H 0.01 0.07 -0.14 -0.55 8.60 8.00 2p1aA1 GLU 102 HA -0.01 0.13 0.47 -0.75 4.29 4.13 2p1aA1 GLU 102 HB2 0.00 -0.06 0.08 -0.04 2.09 2.07 2p1aA1 GLU 102 HB3 -0.01 0.08 -0.04 -0.04 1.99 1.97 2p1aA1 GLU 102 HG2 0.00 -0.05 0.03 -0.04 2.34 2.28 2p1aA1 GLU 102 HG3 -0.00 0.04 0.03 -0.04 2.34 2.37 2p1aA1 GLN 103 H -0.01 0.01 -0.21 -0.55 8.47 7.71 2p1aA1 GLN 103 HA -0.14 0.11 0.52 -0.75 4.36 4.10 2p1aA1 GLN 103 HB2 -0.01 -0.03 0.20 -0.04 2.15 2.27 2p1aA1 GLN 103 HB3 -0.45 0.10 0.05 -0.04 2.02 1.67 2p1aA1 GLN 103 HG2 -0.06 0.07 0.05 -0.04 2.40 2.42 2p1aA1 GLN 103 HG3 -0.00 -0.12 0.08 -0.04 2.39 2.31 2p1aA1 GLN 103 HE21 0.13 0.08 0.02 -0.04 6.97 7.16 2p1aA1 GLN 103 HE22 0.05 0.01 0.03 -0.04 7.69 7.73 2p1aA1 LEU 104 H 0.00 0.63 -0.07 -0.55 8.37 8.39 2p1aA1 LEU 104 HA 0.06 0.03 0.47 -0.75 4.35 4.16 2p1aA1 LEU 104 HB2 0.07 0.05 0.12 -0.04 1.64 1.84 2p1aA1 LEU 104 HB3 0.21 -0.10 0.04 -0.04 1.64 1.75 2p1aA1 LEU 104 HG 0.21 0.12 -0.14 -0.04 1.64 1.79 2p1aA1 LEU 104 HD13 0.13 -0.02 -0.09 -0.04 0.93 0.92 2p1aA1 LEU 104 HD23 0.57 0.01 -0.01 -0.04 0.89 1.42 2p1aA1 ALA 105 H 0.00 0.40 -0.34 -0.55 8.40 7.92 2p1aA1 ALA 105 HA 0.05 -0.01 0.63 -0.75 4.34 4.25 2p1aA1 ALA 105 HB3 -0.00 -0.00 0.13 -0.04 1.41 1.50 2p1aA1 GLU 106 H -0.04 0.22 -0.44 -0.55 8.60 7.80 2p1aA1 GLU 106 HA -0.01 0.05 0.26 -0.75 4.29 3.83 2p1aA1 GLU 106 HB2 -0.08 -0.00 0.20 -0.04 2.09 2.17 2p1aA1 GLU 106 HB3 -0.11 0.12 0.19 -0.04 1.99 2.15 2p1aA1 GLU 106 HG2 -0.07 -0.03 0.05 -0.04 2.34 2.25 2p1aA1 GLU 106 HG3 -0.03 0.08 0.05 -0.04 2.34 2.41 2p1aA1 LYS 108 HA 0.03 -0.14 0.29 -0.75 4.32 3.74 2p1aA1 LYS 108 HB2 0.19 -0.02 0.15 -0.04 1.87 2.15 2p1aA1 LYS 108 HB3 -0.04 0.11 0.00 -0.04 1.79 1.82 2p1aA1 LYS 108 HG2 0.02 -0.06 -0.66 -0.04 1.46 0.72 2p1aA1 LYS 108 HG3 -0.02 -0.01 -0.07 -0.04 1.46 1.31 2p1aA1 LYS 108 HD2 -0.06 0.10 0.03 -0.04 1.69 1.71 2p1aA1 LYS 108 HD3 -0.03 -0.03 0.04 -0.04 1.68 1.62 2p1aA1 LYS 108 HE2 -0.02 -0.07 -0.02 -0.04 2.99 2.84 2p1aA1 LYS 108 HE3 -0.06 -0.02 -0.02 -0.04 2.99 2.85 2p1aA1 THR 109 H -0.01 0.08 0.13 -0.55 8.28 7.93 2p1aA1 THR 109 HA -0.02 0.16 0.83 -0.75 4.39 4.62 2p1aA1 THR 109 HB -0.06 -0.05 0.07 -0.04 4.32 4.24 2p1aA1 THR 109 HG23 -0.12 0.09 -0.27 -0.04 1.22 0.88 2p1aA1 ALA 110 H -0.20 0.61 0.22 -0.55 8.40 8.49 2p1aA1 ALA 110 HA -0.45 0.22 0.49 -0.75 4.34 3.84 2p1aA1 ALA 110 HB3 -1.40 -0.04 0.07 -0.04 1.41 0.00 2p1aA1 TYR 111 H -0.28 0.20 0.13 -0.55 8.29 7.80 2p1aA1 TYR 111 HA -0.05 0.15 0.35 -0.75 4.56 4.25 2p1aA1 TYR 111 HB2 0.08 -0.12 0.12 -0.04 3.06 3.11 2p1aA1 TYR 111 HB3 0.03 0.29 0.17 -0.04 2.98 3.43 2p1aA1 TYR 111 HD2 0.21 0.16 -0.20 -0.04 7.15 7.27 2p1aA1 TYR 111 HE2 0.34 0.03 -0.05 -0.04 6.85 7.13 2p1aA1 TRP 112 H -0.56 0.04 -0.29 -0.55 7.97 6.61 2p1aA1 TRP 112 HA 0.09 0.16 0.63 -0.75 4.62 4.74 2p1aA1 TRP 112 HB2 -0.01 0.04 0.15 -0.04 3.23 3.37 2p1aA1 TRP 112 HB3 -0.12 -0.02 0.04 -0.04 3.23 3.09 2p1aA1 TRP 112 HD1 -0.04 0.02 -0.10 -0.04 7.22 7.07 2p1aA1 TRP 112 HE1 -0.02 0.03 -0.05 -0.04 10.20 10.12 2p1aA1 TRP 112 HE3 -1.73 -0.05 -0.01 -0.04 7.59 5.77 2p1aA1 TRP 112 HZ2 0.30 0.03 -0.04 -0.04 7.44 7.69 2p1aA1 TRP 112 HZ3 -0.29 0.02 -0.01 -0.04 7.13 6.80 2p1aA1 TRP 112 HH2 0.27 0.03 -0.03 -0.04 7.19 7.43 2p1aA1 GLY 113 H -0.29 0.59 -0.49 -0.55 8.43 7.70 2p1aA1 GLY 113 HA2 -0.09 0.05 0.22 -0.51 4.01 3.69 2p1aA1 GLY 113 HA3 -0.02 0.12 0.47 -0.51 4.01 4.06 2p1aA1 ILE 114 H -0.45 0.04 -0.27 -0.55 8.25 7.02 2p1aA1 ILE 114 HA -0.19 0.08 0.50 -0.75 4.18 3.82 2p1aA1 ILE 114 HB -0.43 0.06 0.00 -0.04 1.89 1.48 2p1aA1 ILE 114 HG12 -0.42 -0.11 0.00 -0.04 1.49 0.92 2p1aA1 ILE 114 HG13 -0.47 0.05 -0.26 -0.04 1.21 0.49 2p1aA1 ILE 114 HG23 0.17 0.01 -0.03 -0.04 0.93 1.04 2p1aA1 ILE 114 HD13 0.24 0.01 -0.07 -0.04 0.88 1.02 2p1aA1 SER 115 H -0.26 0.16 0.21 -0.55 8.46 8.02 2p1aA1 SER 115 HA -0.04 0.29 0.88 -0.75 4.49 4.87 2p1aA1 SER 115 HB2 -0.07 0.02 -0.02 -0.04 3.95 3.83 2p1aA1 SER 115 HB3 -0.09 -0.08 0.11 -0.04 3.93 3.84 2p1aA1 TYR 116 H 0.23 0.73 0.25 -0.55 8.29 8.95 2p1aA1 TYR 116 HA -0.12 0.06 0.73 -0.75 4.56 4.48 2p1aA1 TYR 116 HB2 -1.16 0.06 -0.02 -0.04 3.06 1.90 2p1aA1 TYR 116 HB3 -0.48 -0.05 0.01 -0.04 2.98 2.42 2p1aA1 TYR 116 HD2 -1.31 0.01 -0.02 -0.04 7.15 5.79 2p1aA1 TYR 116 HE2 -0.33 -0.02 -0.05 -0.04 6.85 6.40 2p1aA1 SER 117 H 0.11 -0.02 0.10 -0.55 8.46 8.10 2p1aA1 SER 117 HA 0.13 0.38 0.36 -0.75 4.49 4.61 2p1aA1 SER 117 HB2 0.11 0.16 0.19 -0.04 3.95 4.37 2p1aA1 SER 117 HB3 0.08 0.03 0.13 -0.04 3.93 4.13 2p1aA1 ARG 118 H 0.14 0.46 0.16 -0.55 8.46 8.66 2p1aA1 ARG 118 HA 0.45 0.07 0.50 -0.75 4.34 4.61 2p1aA1 ARG 118 HB2 -0.02 0.06 0.28 -0.04 1.90 2.19 2p1aA1 ARG 118 HB3 0.06 -0.11 0.04 -0.04 1.80 1.75 2p1aA1 ARG 118 HG2 0.02 0.02 0.07 -0.04 1.67 1.74 2p1aA1 ARG 118 HG3 -0.13 0.14 0.13 -0.04 1.67 1.77 2p1aA1 ARG 118 HD2 -1.28 -0.02 -0.04 -0.04 3.22 1.83 2p1aA1 ARG 118 HD3 -0.46 -0.07 -0.02 -0.04 3.22 2.62 2p1aA1 PHE 119 H 0.34 0.69 0.10 -0.55 8.34 8.92 2p1aA1 PHE 119 HA 0.26 0.04 0.42 -0.75 4.62 4.59 2p1aA1 PHE 119 HB2 0.13 0.01 0.08 -0.04 3.15 3.32 2p1aA1 PHE 119 HB3 0.04 -0.01 0.03 -0.04 3.06 3.09 2p1aA1 PHE 119 HD2 0.06 0.01 -0.10 -0.04 7.28 7.21 2p1aA1 PHE 119 HE2 0.03 0.01 -0.18 -0.04 7.38 7.19 2p1aA1 PHE 119 HZ 0.08 0.04 -0.10 -0.04 7.32 7.30 2p1aA1 GLU 120 H 0.10 0.14 -0.26 -0.55 8.60 8.02 2p1aA1 GLU 120 HA -0.31 0.03 0.48 -0.75 4.29 3.74 2p1aA1 GLU 120 HB2 -0.10 -0.02 0.10 -0.04 2.09 2.03 2p1aA1 GLU 120 HB3 -0.32 0.10 0.07 -0.04 1.99 1.79 2p1aA1 GLU 120 HG2 -0.96 0.00 -0.09 -0.04 2.34 1.24 2p1aA1 GLU 120 HG3 -0.36 -0.03 0.07 -0.04 2.34 1.97 2p1aA1 TRP 121 H 0.10 0.61 -0.23 -0.55 7.97 7.91 2p1aA1 TRP 121 HA -0.02 -0.03 0.44 -0.75 4.62 4.25 2p1aA1 TRP 121 HB2 0.18 0.21 0.21 -0.04 3.23 3.79 2p1aA1 TRP 121 HB3 0.15 -0.06 -0.02 -0.04 3.23 3.26 2p1aA1 TRP 121 HD1 0.12 0.17 -0.21 -0.04 7.22 7.25 2p1aA1 TRP 121 HE1 0.04 0.36 0.08 -0.04 10.20 10.64 2p1aA1 TRP 121 HE3 0.16 -0.08 0.01 -0.04 7.59 7.65 2p1aA1 TRP 121 HZ2 -0.27 0.04 -0.03 -0.04 7.44 7.15 2p1aA1 TRP 121 HZ3 0.37 -0.04 -0.04 -0.04 7.13 7.37 2p1aA1 TRP 121 HH2 -0.02 -0.08 -0.04 -0.04 7.19 7.01 2p1aA1 LEU 122 H -0.03 0.54 -0.09 -0.55 8.37 8.25 2p1aA1 LEU 122 HA -0.27 -0.01 0.34 -0.75 4.35 3.65 2p1aA1 LEU 122 HB2 -1.51 0.03 0.12 -0.04 1.64 0.24 2p1aA1 LEU 122 HB3 -0.68 0.18 0.15 -0.04 1.64 1.24 2p1aA1 LEU 122 HG -0.35 -0.03 -0.19 -0.04 1.64 1.02 2p1aA1 LEU 122 HD13 -0.49 -0.01 -0.01 -0.04 0.93 0.37 2p1aA1 LEU 122 HD23 -0.35 -0.00 -0.02 -0.04 0.89 0.48 2p1aA1 LEU 123 H -0.40 0.40 -0.29 -0.55 8.37 7.54 2p1aA1 LEU 123 HA -0.17 0.00 0.53 -0.75 4.35 3.95 2p1aA1 LEU 123 HB2 -0.31 0.13 0.17 -0.04 1.64 1.59 2p1aA1 LEU 123 HB3 -0.17 -0.06 0.06 -0.04 1.64 1.43 2p1aA1 LEU 123 HG -0.84 0.15 0.04 -0.04 1.64 0.95 2p1aA1 LEU 123 HD13 -0.05 -0.02 -0.02 -0.04 0.93 0.80 2p1aA1 LEU 123 HD23 -0.15 -0.01 -0.02 -0.04 0.89 0.67 2p1aA1 GLU 124 H -0.19 0.69 0.01 -0.55 8.60 8.56 2p1aA1 GLU 124 HA -0.06 -0.03 0.46 -0.75 4.29 3.91 2p1aA1 GLU 124 HB2 -0.46 0.01 0.08 -0.04 2.09 1.68 2p1aA1 GLU 124 HB3 0.04 0.15 0.17 -0.04 1.99 2.31 2p1aA1 GLU 124 HG2 0.03 -0.06 0.04 -0.04 2.34 2.31 2p1aA1 GLU 124 HG3 -0.05 -0.00 -0.03 -0.04 2.34 2.22 2p1aA1 ILE 125 H 0.12 0.62 -0.19 -0.55 8.25 8.25 2p1aA1 ILE 125 HA 0.30 -0.01 0.38 -0.75 4.18 4.09 2p1aA1 ILE 125 HB 0.05 0.17 0.10 -0.04 1.89 2.17 2p1aA1 ILE 125 HG12 0.29 -0.08 -0.06 -0.04 1.49 1.60 2p1aA1 ILE 125 HG13 0.25 0.30 -0.07 -0.04 1.21 1.65 2p1aA1 ILE 125 HG23 0.11 -0.02 -0.12 -0.04 0.93 0.85 2p1aA1 ILE 125 HD13 0.11 0.00 -0.14 -0.04 0.88 0.82 2p1aA1 VAL 126 H 0.04 0.47 -0.15 -0.55 8.24 8.06 2p1aA1 VAL 126 HA 0.14 -0.02 0.38 -0.75 4.13 3.87 2p1aA1 VAL 126 HB 0.04 0.18 0.21 -0.04 2.12 2.51 2p1aA1 VAL 126 HG13 0.22 -0.02 -0.11 -0.04 0.97 1.01 2p1aA1 VAL 126 HG23 0.01 0.04 0.08 -0.04 0.95 1.03 2p1aA1 ALA 127 H 0.11 0.61 -0.13 -0.55 8.40 8.44 2p1aA1 ALA 127 HA 0.18 -0.01 0.42 -0.75 4.34 4.18 2p1aA1 ALA 127 HB3 0.06 0.02 0.10 -0.04 1.41 1.55 2p1aA1 HIS 128 H 0.28 0.76 -0.07 -0.55 8.41 8.84 2p1aA1 HIS 128 HA 0.17 -0.04 0.37 -0.75 4.63 4.38 2p1aA1 HIS 128 HB2 0.20 0.11 0.13 -0.04 3.26 3.67 2p1aA1 HIS 128 HB3 0.22 0.10 0.19 -0.04 3.20 3.67 2p1aA1 HIS 128 HD2 0.24 -0.10 0.02 -0.04 6.97 7.09 2p1aA1 HIS 128 HE1 0.26 -0.01 -0.05 -0.04 7.75 7.91 2p1aA1 PHE 129 H 0.36 0.73 -0.06 -0.55 8.34 8.81 2p1aA1 PHE 129 HA 0.03 -0.00 0.40 -0.75 4.62 4.29 2p1aA1 PHE 129 HB2 -0.01 0.03 0.10 -0.04 3.15 3.23 2p1aA1 PHE 129 HB3 -0.08 0.07 0.12 -0.04 3.06 3.12 2p1aA1 PHE 129 HD2 -0.24 -0.04 -0.14 -0.04 7.28 6.82 2p1aA1 PHE 129 HE2 -0.10 0.09 -0.14 -0.04 7.38 7.19 2p1aA1 PHE 129 HZ -0.04 0.07 -0.09 -0.04 7.32 7.22 2p1aA1 TYR 130 H 0.37 0.64 -0.06 -0.55 8.29 8.69 2p1aA1 TYR 130 HA 0.17 0.01 0.43 -0.75 4.56 4.42 2p1aA1 TYR 130 HB2 0.13 0.14 0.15 -0.04 3.06 3.44 2p1aA1 TYR 130 HB3 0.09 -0.05 0.01 -0.04 2.98 2.99 2p1aA1 TYR 130 HD2 0.09 0.08 0.02 -0.04 7.15 7.29 2p1aA1 TYR 130 HE2 0.03 0.00 -0.05 -0.04 6.85 6.79 2p1aA1 HIS 131 H 0.33 0.72 -0.14 -0.55 8.41 8.77 2p1aA1 HIS 131 HA 0.08 0.01 0.48 -0.75 4.63 4.45 2p1aA1 HIS 131 HB2 0.08 0.01 0.10 -0.04 3.26 3.42 2p1aA1 HIS 131 HB3 0.15 0.14 0.21 -0.04 3.20 3.66 2p1aA1 HIS 131 HD2 0.07 0.01 -0.09 -0.04 6.97 6.92 2p1aA1 HIS 131 HE1 -0.03 -0.01 -0.04 -0.04 7.75 7.63 2p1aA1 HIS 132 H 0.27 0.61 0.03 -0.55 8.41 8.77 2p1aA1 HIS 132 HA -0.18 0.00 0.39 -0.75 4.63 4.08 2p1aA1 HIS 132 HB2 0.13 0.00 0.12 -0.04 3.26 3.47 2p1aA1 HIS 132 HB3 -0.17 0.09 0.08 -0.04 3.20 3.17 2p1aA1 HIS 132 HD2 0.08 -0.01 -0.05 -0.04 6.97 6.94 2p1aA1 HIS 132 HE1 -0.10 0.10 -0.19 -0.04 7.75 7.52 2p1aA1 ARG 133 H -0.06 0.59 -0.20 -0.55 8.46 8.23 2p1aA1 ARG 133 HA -0.14 0.05 0.52 -0.75 4.34 4.01 2p1aA1 ARG 133 HB2 -0.28 0.09 0.10 -0.04 1.90 1.77 2p1aA1 ARG 133 HB3 -0.01 0.05 0.12 -0.04 1.80 1.91 2p1aA1 ARG 133 HG2 0.05 -0.03 -0.07 -0.04 1.67 1.58 2p1aA1 ARG 133 HG3 -0.03 -0.00 0.08 -0.04 1.67 1.68 2p1aA1 ARG 133 HD2 0.13 0.04 -0.01 -0.04 3.22 3.34 2p1aA1 ARG 133 HD3 0.00 -0.04 -0.04 -0.04 3.22 3.10 2p1aA1 GLY 134 H -0.03 0.54 -0.20 -0.55 8.43 8.20 2p1aA1 GLY 134 HA2 -0.01 -0.01 0.52 -0.51 4.01 4.00 2p1aA1 GLY 134 HA3 -0.05 0.07 0.34 -0.51 4.01 3.86 2p1aA1 GLN 135 H -0.26 0.43 -0.08 -0.55 8.47 8.01 2p1aA1 GLN 135 HA -0.16 -0.00 0.43 -0.75 4.36 3.87 2p1aA1 GLN 135 HB2 -0.42 0.15 0.15 -0.04 2.15 1.99 2p1aA1 GLN 135 HB3 -0.28 -0.02 -0.02 -0.04 2.02 1.65 2p1aA1 GLN 135 HG2 -0.31 -0.04 0.01 -0.04 2.40 2.02 2p1aA1 GLN 135 HG3 -0.63 0.16 0.03 -0.04 2.39 1.91 2p1aA1 GLN 135 HE21 -0.02 -0.02 -0.04 -0.04 6.97 6.84 2p1aA1 GLN 135 HE22 -0.11 -0.01 -0.04 -0.04 7.69 7.49 2p1aA1 ILE 136 H -0.21 0.46 -0.13 -0.55 8.25 7.81 2p1aA1 ILE 136 HA -0.21 0.04 0.39 -0.75 4.18 3.64 2p1aA1 ILE 136 HB -0.24 0.08 0.17 -0.04 1.89 1.87 2p1aA1 ILE 136 HG12 -0.36 0.04 0.03 -0.04 1.49 1.16 2p1aA1 ILE 136 HG13 -0.25 0.05 0.08 -0.04 1.21 1.05 2p1aA1 ILE 136 HG23 -0.58 -0.00 -0.12 -0.04 0.93 0.19 2p1aA1 ILE 136 HD13 -0.59 -0.01 0.02 -0.04 0.88 0.25 2p1aA1 HIS 137 H 0.02 0.54 -0.17 -0.55 8.41 8.26 2p1aA1 HIS 137 HA -0.02 0.00 0.32 -0.75 4.63 4.18 2p1aA1 HIS 137 HB2 -0.00 0.07 0.14 -0.04 3.26 3.42 2p1aA1 HIS 137 HB3 -0.03 0.10 0.20 -0.04 3.20 3.43 2p1aA1 HIS 137 HD2 0.05 0.01 -0.01 -0.04 6.97 6.97 2p1aA1 HIS 137 HE1 0.01 -0.04 -0.06 -0.04 7.75 7.62 2p1aA1 ILE 138 H 0.06 0.47 -0.15 -0.55 8.25 8.08 2p1aA1 ILE 138 HA 0.00 0.01 0.42 -0.75 4.18 3.86 2p1aA1 ILE 138 HB 0.06 0.03 0.12 -0.04 1.89 2.05 2p1aA1 ILE 138 HG12 0.00 -0.04 0.01 -0.04 1.49 1.42 2p1aA1 ILE 138 HG13 -0.00 0.01 0.02 -0.04 1.21 1.19 2p1aA1 ILE 138 HG23 -0.04 0.06 0.01 -0.04 0.93 0.92 2p1aA1 ILE 138 HD13 0.05 -0.01 0.03 -0.04 0.88 0.91 2p1aA1 LEU 139 H -0.07 0.41 -0.21 -0.55 8.37 7.96 2p1aA1 LEU 139 HA -0.06 0.06 0.36 -0.75 4.35 3.96 2p1aA1 LEU 139 HB2 -0.10 0.11 0.05 -0.04 1.64 1.65 2p1aA1 LEU 139 HB3 -0.07 -0.04 0.03 -0.04 1.64 1.52 2p1aA1 LEU 139 HG -0.09 0.13 0.04 -0.04 1.64 1.69 2p1aA1 LEU 139 HD13 -0.09 -0.02 -0.09 -0.04 0.93 0.69 2p1aA1 LEU 139 HD23 -0.05 -0.02 -0.05 -0.04 0.89 0.73 2p1aA1 LEU 140 H -0.10 0.43 -0.38 -0.55 8.37 7.77 2p1aA1 LEU 140 HA -0.07 0.02 0.59 -0.75 4.35 4.14 2p1aA1 LEU 140 HB2 -0.11 0.18 0.09 -0.04 1.64 1.76 2p1aA1 LEU 140 HB3 0.03 -0.09 0.08 -0.04 1.64 1.62 2p1aA1 LEU 140 HG -0.09 0.23 -0.12 -0.04 1.64 1.62 2p1aA1 LEU 140 HD13 0.14 -0.02 -0.06 -0.04 0.93 0.95 2p1aA1 LEU 140 HD23 -0.18 -0.02 -0.03 -0.04 0.89 0.62 2p1aA1 CYS 141 H -0.08 0.45 -0.39 -0.55 8.50 7.94 2p1aA1 CYS 141 HA -0.03 0.07 0.66 -0.75 4.58 4.53 2p1aA1 CYS 141 HB2 -0.04 0.12 0.20 -0.04 2.97 3.20 2p1aA1 CYS 141 HB3 -0.03 -0.11 0.18 -0.04 2.97 2.97 2p1aA1 GLU 142 H -0.03 0.26 -0.78 -0.55 8.60 7.51 2p1aA1 GLU 142 HA -0.02 0.14 0.15 -0.75 4.29 3.81 2p1aA1 GLU 142 HB2 -0.01 0.04 -0.08 -0.04 2.09 2.00 2p1aA1 GLU 142 HB3 -0.01 -0.11 0.07 -0.04 1.99 1.90 2p1aA1 GLU 142 HG2 0.01 0.04 -0.14 -0.04 2.34 2.21 2p1aA1 GLU 142 HG3 0.01 -0.06 -0.02 -0.04 2.34 2.23