============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. PHE 10 1.000 0.587 -9.611 8.742 -99.200 -91.000 HIS 11 0.900 8.259 -7.644 5.318 -99.200 -91.000 HIS 22 0.900 8.228 -2.367 12.587 -99.200 -91.000 TYR 32 0.840 14.036 -5.399 1.503 -99.200 -91.000 PHE 33 1.000 13.609 2.811 2.912 -99.200 -91.000 HIS 43 0.900 13.624 15.271 10.621 -99.200 -91.000 TYR 63 0.840 5.065 24.874 -1.349 -99.200 -91.000 PHE 66 1.000 3.798 17.949 0.442 -99.200 -91.000 PHE 79 1.000 3.116 10.394 12.706 -99.200 -91.000 PHE 80 1.000 10.222 6.842 11.485 -99.200 -91.000 TRP 92 1.040 11.770 1.093 -1.916 -99.200 -91.000 TRP6 92 1.020 11.222 -1.181 -1.704 -99.200 -91.000 PHE 99 1.000 -9.112 8.318 -2.837 -99.200 -91.000 TYR 104 0.840 -4.790 13.802 -9.431 -99.200 -91.000 PHE 117 1.000 -6.633 3.703 2.094 -99.200 -91.000 TYR 121 0.840 -6.293 8.863 14.901 -99.200 -91.000 HIS 124 0.900 0.270 4.833 14.554 -99.200 -91.000 TRP 125 1.040 1.680 7.244 8.473 -99.200 -91.000 TRP6 125 1.020 2.147 5.821 6.665 -99.200 -91.000 PHE 126 1.000 -4.742 4.175 10.730 -99.200 -91.000 TRP 135 1.040 -10.060 -2.696 -2.901 -99.200 -91.000 TRP6 135 1.020 -11.994 -3.978 -2.544 -99.200 -91.000 PHE 136 1.000 -7.099 -8.705 2.644 -99.200 -91.000 TYR 152 0.840 -16.090 -1.561 6.207 -99.200 -91.000 PHE 156 1.000 -10.574 3.912 6.075 -99.200 -91.000 TYR 165 0.840 -10.378 15.599 1.814 -99.200 -91.000 PHE 168 1.000 -1.062 10.385 3.112 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2agaA17 GLY 1 HA2 -0.01 -0.05 0.19 -0.51 4.01 3.63 2agaA17 GLY 1 HA3 -0.01 -0.01 0.16 -0.51 4.01 3.64 2agaA17 PRO 2 HA -0.00 0.09 0.48 -0.51 4.44 4.50 2agaA17 PRO 2 HB2 -0.01 -0.20 0.06 -0.04 2.28 2.10 2agaA17 PRO 2 HB3 -0.01 0.02 0.10 -0.04 2.02 2.09 2agaA17 PRO 2 HG2 -0.02 -0.01 -0.07 -0.04 2.03 1.89 2agaA17 PRO 2 HG3 -0.01 0.13 0.06 -0.04 2.03 2.17 2agaA17 PRO 2 HD2 -0.01 0.12 0.08 -0.04 3.68 3.82 2agaA17 PRO 2 HD3 -0.01 0.14 0.14 -0.04 3.65 3.88 2agaA17 LEU 3 H -0.00 0.04 0.11 -0.55 8.37 7.97 2agaA17 LEU 3 HA -0.00 0.23 0.74 -0.75 4.35 4.57 2agaA17 LEU 3 HB2 0.00 -0.07 0.17 -0.04 1.64 1.70 2agaA17 LEU 3 HB3 0.00 0.01 0.05 -0.04 1.64 1.67 2agaA17 LEU 3 HG -0.00 -0.05 0.01 -0.04 1.64 1.56 2agaA17 LEU 3 HD13 0.00 -0.00 0.03 -0.04 0.93 0.92 2agaA17 LEU 3 HD23 0.00 0.02 -0.01 -0.04 0.89 0.86 2agaA17 GLY 4 H -0.00 0.14 0.08 -0.55 8.43 8.11 2agaA17 GLY 4 HA2 -0.00 0.17 0.63 -0.51 4.01 4.30 2agaA17 GLY 4 HA3 0.00 0.04 0.27 -0.51 4.01 3.81 2agaA17 SER 5 H -0.02 0.26 0.08 -0.55 8.46 8.24 2agaA17 SER 5 HA -0.03 0.15 0.40 -0.75 4.49 4.26 2agaA17 SER 5 HB2 -0.09 -0.02 -0.10 -0.04 3.95 3.70 2agaA17 SER 5 HB3 -0.06 0.23 0.00 -0.04 3.93 4.07 2agaA17 MET 6 H -0.00 0.11 -0.12 -0.55 8.47 7.91 2agaA17 MET 6 HA -0.02 0.05 0.31 -0.75 4.52 4.10 2agaA17 MET 6 HB2 0.03 -0.05 0.04 -0.04 2.15 2.13 2agaA17 MET 6 HB3 0.02 0.07 -0.09 -0.04 2.03 1.98 2agaA17 MET 6 HG2 0.05 0.05 0.04 -0.04 2.63 2.73 2agaA17 MET 6 HG3 0.10 -0.01 0.07 -0.04 2.56 2.69 2agaA17 MET 6 HE3 0.08 0.04 0.04 -0.04 2.10 2.22 2agaA17 GLU 7 H -0.00 0.24 -1.05 -0.55 8.60 7.24 2agaA17 GLU 7 HA 0.01 -0.00 0.30 -0.75 4.29 3.85 2agaA17 GLU 7 HB2 0.00 0.15 0.12 -0.04 2.09 2.32 2agaA17 GLU 7 HB3 0.01 -0.05 0.04 -0.04 1.99 1.95 2agaA17 GLU 7 HG2 0.01 -0.03 0.04 -0.04 2.34 2.31 2agaA17 GLU 7 HG3 0.00 -0.13 0.05 -0.04 2.34 2.23 2agaA17 SER 8 H -0.00 0.61 -0.34 -0.55 8.46 8.18 2agaA17 SER 8 HA 0.06 0.16 0.56 -0.75 4.49 4.52 2agaA17 SER 8 HB2 0.02 -0.02 -0.26 -0.04 3.95 3.65 2agaA17 SER 8 HB3 0.02 -0.04 0.12 -0.04 3.93 3.99 2agaA17 ILE 9 H -0.03 0.34 -0.06 -0.55 8.25 7.95 2agaA17 ILE 9 HA -0.04 0.06 0.73 -0.75 4.18 4.17 2agaA17 ILE 9 HB -0.12 0.05 0.14 -0.04 1.89 1.92 2agaA17 ILE 9 HG12 -0.14 -0.04 -0.09 -0.04 1.49 1.17 2agaA17 ILE 9 HG13 -0.07 0.23 -0.60 -0.04 1.21 0.73 2agaA17 ILE 9 HG23 -0.24 -0.01 -0.14 -0.04 0.93 0.51 2agaA17 ILE 9 HD13 -0.12 -0.03 -0.17 -0.04 0.88 0.51 2agaA17 PHE 10 H 0.07 0.18 0.22 -0.55 8.34 8.26 2agaA17 PHE 10 HA 0.06 0.02 0.26 -0.75 4.62 4.20 2agaA17 PHE 10 HB2 0.04 0.00 -0.75 -0.04 3.15 2.40 2agaA17 PHE 10 HB3 0.07 0.03 0.04 -0.04 3.06 3.15 2agaA17 PHE 10 HD2 0.05 -0.06 0.04 -0.04 7.28 7.27 2agaA17 PHE 10 HE2 0.03 -0.05 -0.01 -0.04 7.38 7.31 2agaA17 PHE 10 HZ 0.02 -0.07 -0.07 -0.04 7.32 7.16 2agaA17 HIS 11 H 0.34 0.23 0.14 -0.55 8.41 8.58 2agaA17 HIS 11 HA 0.08 0.03 1.04 -0.75 4.63 5.03 2agaA17 HIS 11 HB2 0.04 0.10 0.03 -0.04 3.26 3.39 2agaA17 HIS 11 HB3 0.06 -0.11 0.10 -0.04 3.20 3.20 2agaA17 HIS 11 HD2 -0.06 -0.01 -0.01 -0.04 6.97 6.84 2agaA17 HIS 11 HE1 -0.21 -0.44 -0.16 -0.04 7.75 6.91 2agaA17 GLU 12 H -0.18 0.06 0.11 -0.55 8.60 8.04 2agaA17 GLU 12 HA -0.12 0.12 0.29 -0.75 4.29 3.82 2agaA17 GLU 12 HB2 -0.09 -0.03 0.21 -0.04 2.09 2.14 2agaA17 GLU 12 HB3 -0.07 0.02 0.15 -0.04 1.99 2.05 2agaA17 GLU 12 HG2 -0.31 0.04 -0.02 -0.04 2.34 2.02 2agaA17 GLU 12 HG3 -0.09 -0.09 0.12 -0.04 2.34 2.24 2agaA17 LYS 13 H -0.15 0.05 0.12 -0.55 8.42 7.89 2agaA17 LYS 13 HA -0.06 -0.01 0.34 -0.75 4.32 3.84 2agaA17 LYS 13 HB2 -0.27 0.24 -0.11 -0.04 1.87 1.68 2agaA17 LYS 13 HB3 -0.01 -0.13 0.20 -0.04 1.79 1.81 2agaA17 LYS 13 HG2 -0.11 -0.02 0.01 -0.04 1.46 1.30 2agaA17 LYS 13 HG3 -0.04 -0.02 -0.01 -0.04 1.46 1.35 2agaA17 LYS 13 HD2 0.15 -0.08 0.05 -0.04 1.69 1.77 2agaA17 LYS 13 HD3 0.05 0.02 0.07 -0.04 1.68 1.77 2agaA17 LYS 13 HE2 0.09 0.02 0.04 -0.04 2.99 3.09 2agaA17 LYS 13 HE3 0.26 0.06 0.02 -0.04 2.99 3.29 2agaA17 GLN 14 H 0.06 -0.02 0.19 -0.55 8.47 8.15 2agaA17 GLN 14 HA 0.01 0.13 0.70 -0.75 4.36 4.45 2agaA17 GLN 14 HB2 0.01 -0.06 0.06 -0.04 2.15 2.12 2agaA17 GLN 14 HB3 0.01 -0.04 0.07 -0.04 2.02 2.02 2agaA17 GLN 14 HG2 -0.05 0.13 -0.54 -0.04 2.40 1.90 2agaA17 GLN 14 HG3 -0.08 -0.06 -0.10 -0.04 2.39 2.10 2agaA17 GLN 14 HE21 -0.07 0.13 -0.15 -0.04 6.97 6.84 2agaA17 GLN 14 HE22 -0.02 -0.05 -0.07 -0.04 7.69 7.50 2agaA17 GLU 15 H 0.02 -0.02 0.11 -0.55 8.60 8.16 2agaA17 GLU 15 HA 0.01 0.32 0.97 -0.75 4.29 4.84 2agaA17 GLU 15 HB2 -0.02 -0.20 0.21 -0.04 2.09 2.04 2agaA17 GLU 15 HB3 -0.10 0.08 0.05 -0.04 1.99 1.98 2agaA17 GLU 15 HG2 -0.02 0.04 -0.36 -0.04 2.34 1.95 2agaA17 GLU 15 HG3 -0.04 -0.04 -0.02 -0.04 2.34 2.20 2agaA17 GLY 16 H 0.03 0.04 0.14 -0.55 8.43 8.10 2agaA17 GLY 16 HA2 0.04 0.07 0.32 -0.51 4.01 3.92 2agaA17 GLY 16 HA3 0.25 -0.07 0.31 -0.51 4.01 3.99 2agaA17 SER 17 H -0.40 0.02 0.01 -0.55 8.46 7.54 2agaA17 SER 17 HA -0.92 -0.07 0.36 -0.75 4.49 3.11 2agaA17 SER 17 HB2 -0.16 -0.06 0.01 -0.04 3.95 3.70 2agaA17 SER 17 HB3 -0.11 0.15 0.32 -0.04 3.93 4.24 2agaA17 LEU 18 H -1.06 0.00 0.16 -0.55 8.37 6.92 2agaA17 LEU 18 HA -0.18 0.33 1.01 -0.75 4.35 4.75 2agaA17 LEU 18 HB2 -0.07 0.06 0.05 -0.04 1.64 1.64 2agaA17 LEU 18 HB3 -0.12 0.05 -0.05 -0.04 1.64 1.48 2agaA17 LEU 18 HG 0.12 -0.14 0.19 -0.04 1.64 1.77 2agaA17 LEU 18 HD13 0.13 0.01 -0.08 -0.04 0.93 0.94 2agaA17 LEU 18 HD23 0.27 0.02 0.00 -0.04 0.89 1.14 2agaA17 CYS 19 H 0.08 0.01 0.19 -0.55 8.50 8.23 2agaA17 CYS 19 HA 0.00 0.52 0.83 -0.75 4.58 5.18 2agaA17 CYS 19 HB2 0.39 -0.00 0.04 -0.04 2.97 3.36 2agaA17 CYS 19 HB3 0.29 -0.19 0.13 -0.04 2.97 3.16 2agaA17 ALA 20 H 0.04 0.12 0.21 -0.55 8.40 8.22 2agaA17 ALA 20 HA -0.44 0.14 0.39 -0.75 4.34 3.67 2agaA17 ALA 20 HB3 -1.15 0.06 0.06 -0.04 1.41 0.34 2agaA17 GLN 21 H 0.22 -0.05 -0.55 -0.55 8.47 7.54 2agaA17 GLN 21 HA -0.02 0.13 0.24 -0.75 4.36 3.95 2agaA17 GLN 21 HB2 0.05 -0.05 -0.01 -0.04 2.15 2.10 2agaA17 GLN 21 HB3 0.15 -0.04 -0.08 -0.04 2.02 2.01 2agaA17 GLN 21 HG2 -0.11 0.05 -0.09 -0.04 2.40 2.20 2agaA17 GLN 21 HG3 -0.25 0.05 -0.17 -0.04 2.39 1.98 2agaA17 GLN 21 HE21 -0.14 -0.01 -0.71 -0.04 6.97 6.07 2agaA17 GLN 21 HE22 -0.21 0.06 -0.17 -0.04 7.69 7.33 2agaA17 HIS 22 H 0.23 0.33 -0.22 -0.55 8.41 8.21 2agaA17 HIS 22 HA -0.10 0.08 0.32 -0.75 4.63 4.18 2agaA17 HIS 22 HB2 -0.07 0.05 0.11 -0.04 3.26 3.31 2agaA17 HIS 22 HB3 -0.09 0.25 -0.07 -0.04 3.20 3.24 2agaA17 HIS 22 HD2 0.02 -0.13 0.09 -0.04 6.97 6.91 2agaA17 HIS 22 HE1 -0.01 -0.02 -0.03 -0.04 7.75 7.65 2agaA17 CYS 23 H -0.06 0.15 -0.20 -0.55 8.50 7.84 2agaA17 CYS 23 HA -0.06 0.08 0.34 -0.75 4.58 4.19 2agaA17 CYS 23 HB2 -0.23 0.06 0.05 -0.04 2.97 2.81 2agaA17 CYS 23 HB3 -0.09 0.05 0.02 -0.04 2.97 2.91 2agaA17 LEU 24 H -0.09 0.39 -0.33 -0.55 8.37 7.80 2agaA17 LEU 24 HA -0.08 0.05 0.40 -0.75 4.35 3.97 2agaA17 LEU 24 HB2 0.02 -0.09 -0.05 -0.04 1.64 1.49 2agaA17 LEU 24 HB3 -0.08 0.04 0.16 -0.04 1.64 1.72 2agaA17 LEU 24 HG -0.16 0.12 -0.28 -0.04 1.64 1.29 2agaA17 LEU 24 HD13 -0.23 0.01 -0.05 -0.04 0.93 0.62 2agaA17 LEU 24 HD23 -0.26 -0.04 -0.11 -0.04 0.89 0.44 2agaA17 ASN 25 H -0.17 0.63 -0.04 -0.55 8.53 8.40 2agaA17 ASN 25 HA -0.22 0.32 0.36 -0.75 4.76 4.46 2agaA17 ASN 25 HB2 -0.40 0.18 0.07 -0.04 2.88 2.69 2agaA17 ASN 25 HB3 -0.43 -0.13 -0.25 -0.04 2.79 1.94 2agaA17 ASN 25 HD21 -0.22 0.01 -0.03 -0.04 7.03 6.74 2agaA17 ASN 25 HD22 -0.14 0.06 -0.04 -0.04 7.74 7.58 2agaA17 ASN 26 H -0.31 0.45 -0.28 -0.55 8.53 7.84 2agaA17 ASN 26 HA -0.41 0.04 0.31 -0.75 4.76 3.95 2agaA17 ASN 26 HB2 -0.07 0.03 0.08 -0.04 2.88 2.87 2agaA17 ASN 26 HB3 0.09 -0.07 -0.06 -0.04 2.79 2.70 2agaA17 ASN 26 HD21 -0.36 0.36 0.10 -0.04 7.03 7.08 2agaA17 ASN 26 HD22 -0.20 0.10 0.01 -0.04 7.74 7.61 2agaA17 LEU 27 H -0.12 0.39 -0.35 -0.55 8.37 7.74 2agaA17 LEU 27 HA -0.00 0.02 0.46 -0.75 4.35 4.08 2agaA17 LEU 27 HB2 -0.02 -0.04 0.02 -0.04 1.64 1.56 2agaA17 LEU 27 HB3 -0.08 -0.04 0.18 -0.04 1.64 1.67 2agaA17 LEU 27 HG -0.02 0.06 -0.12 -0.04 1.64 1.52 2agaA17 LEU 27 HD13 0.03 -0.03 -0.19 -0.04 0.93 0.70 2agaA17 LEU 27 HD23 -0.03 -0.02 -0.15 -0.04 0.89 0.66 2agaA17 LEU 28 H -0.20 0.98 -0.00 -0.55 8.37 8.59 2agaA17 LEU 28 HA -0.24 0.06 0.45 -0.75 4.35 3.87 2agaA17 LEU 28 HB2 -0.51 0.21 0.17 -0.04 1.64 1.47 2agaA17 LEU 28 HB3 -0.90 0.00 0.11 -0.04 1.64 0.81 2agaA17 LEU 28 HG -2.48 0.02 0.04 -0.04 1.64 -0.81 2agaA17 LEU 28 HD13 -0.43 -0.04 -0.10 -0.04 0.93 0.32 2agaA17 LEU 28 HD23 -1.60 -0.02 -0.08 -0.04 0.89 -0.85 2agaA17 GLN 29 H 0.01 0.07 -1.28 -0.55 8.47 6.73 2agaA17 GLN 29 HA 0.16 -0.04 0.16 -0.75 4.36 3.89 2agaA17 GLN 29 HB2 0.15 -0.15 -0.51 -0.04 2.15 1.59 2agaA17 GLN 29 HB3 0.18 0.11 -0.79 -0.04 2.02 1.47 2agaA17 GLN 29 HG2 0.28 -0.12 -0.01 -0.04 2.40 2.52 2agaA17 GLN 29 HG3 0.41 0.06 -0.18 -0.04 2.39 2.64 2agaA17 GLN 29 HE21 0.27 0.01 -0.07 -0.04 6.97 7.14 2agaA17 GLN 29 HE22 0.17 -0.13 0.01 -0.04 7.69 7.69 2agaA17 GLY 30 H 0.10 0.27 -0.51 -0.55 8.43 7.74 2agaA17 GLY 30 HA2 0.23 -0.07 0.39 -0.51 4.01 4.05 2agaA17 GLY 30 HA3 -0.02 -0.00 0.17 -0.51 4.01 3.65 2agaA17 GLU 31 H -0.48 0.03 0.02 -0.55 8.60 7.63 2agaA17 GLU 31 HA -0.25 0.10 0.55 -0.75 4.29 3.94 2agaA17 GLU 31 HB2 -0.08 -0.05 0.20 -0.04 2.09 2.12 2agaA17 GLU 31 HB3 -0.11 0.08 0.10 -0.04 1.99 2.01 2agaA17 GLU 31 HG2 -0.02 0.01 0.12 -0.04 2.34 2.42 2agaA17 GLU 31 HG3 -0.36 0.10 0.15 -0.04 2.34 2.18 2agaA17 TYR 32 H -0.01 0.08 0.11 -0.55 8.29 7.92 2agaA17 TYR 32 HA 0.00 -0.01 0.29 -0.75 4.56 4.08 2agaA17 TYR 32 HB2 0.04 0.24 0.16 -0.04 3.06 3.46 2agaA17 TYR 32 HB3 -0.08 -0.02 0.09 -0.04 2.98 2.93 2agaA17 TYR 32 HD2 0.27 0.05 -0.15 -0.04 7.15 7.28 2agaA17 TYR 32 HE2 0.21 0.08 -0.12 -0.04 6.85 6.98 2agaA17 PHE 33 H 0.13 0.04 -0.41 -0.55 8.34 7.54 2agaA17 PHE 33 HA 0.07 0.16 0.81 -0.75 4.62 4.91 2agaA17 PHE 33 HB2 0.01 0.13 -0.19 -0.04 3.15 3.06 2agaA17 PHE 33 HB3 -0.05 -0.08 -0.17 -0.04 3.06 2.72 2agaA17 PHE 33 HD2 0.03 -0.06 -0.00 -0.04 7.28 7.21 2agaA17 PHE 33 HE2 0.12 0.02 -0.04 -0.04 7.38 7.44 2agaA17 PHE 33 HZ 0.23 0.04 -0.03 -0.04 7.32 7.52 2agaA17 SER 34 H 0.24 0.14 0.11 -0.55 8.46 8.41 2agaA17 SER 34 HA 0.05 0.30 0.93 -0.75 4.49 5.02 2agaA17 SER 34 HB2 0.08 0.08 0.03 -0.04 3.95 4.10 2agaA17 SER 34 HB3 0.04 -0.24 0.04 -0.04 3.93 3.72 2agaA17 PRO 35 HA -0.17 0.09 0.56 -0.51 4.44 4.41 2agaA17 PRO 35 HB2 0.36 0.10 -0.00 -0.04 2.28 2.70 2agaA17 PRO 35 HB3 0.40 -0.00 0.08 -0.04 2.02 2.45 2agaA17 PRO 35 HG2 0.11 0.09 0.12 -0.04 2.03 2.31 2agaA17 PRO 35 HG3 0.13 0.11 0.09 -0.04 2.03 2.32 2agaA17 PRO 35 HD2 0.06 0.11 0.24 -0.04 3.68 4.04 2agaA17 PRO 35 HD3 0.06 0.24 0.23 -0.04 3.65 4.13 2agaA17 VAL 36 H 0.06 0.23 0.05 -0.55 8.24 8.03 2agaA17 VAL 36 HA 0.07 0.11 0.39 -0.75 4.13 3.94 2agaA17 VAL 36 HB 0.03 -0.01 0.08 -0.04 2.12 2.17 2agaA17 VAL 36 HG13 0.00 0.03 -0.08 -0.04 0.97 0.89 2agaA17 VAL 36 HG23 0.04 0.02 0.05 -0.04 0.95 1.03 2agaA17 GLU 37 H -0.04 0.01 -0.55 -0.55 8.60 7.48 2agaA17 GLU 37 HA -0.03 0.12 0.36 -0.75 4.29 3.99 2agaA17 GLU 37 HB2 -0.02 0.13 0.04 -0.04 2.09 2.20 2agaA17 GLU 37 HB3 0.10 0.12 0.02 -0.04 1.99 2.19 2agaA17 GLU 37 HG2 0.05 0.01 -0.03 -0.04 2.34 2.32 2agaA17 GLU 37 HG3 0.07 -0.19 0.02 -0.04 2.34 2.20 2agaA17 LEU 38 H -0.44 0.29 -0.20 -0.55 8.37 7.48 2agaA17 LEU 38 HA -0.42 0.08 0.40 -0.75 4.35 3.66 2agaA17 LEU 38 HB2 -2.15 0.14 0.23 -0.04 1.64 -0.18 2agaA17 LEU 38 HB3 -1.20 -0.08 0.04 -0.04 1.64 0.36 2agaA17 LEU 38 HG -0.65 0.18 0.05 -0.04 1.64 1.18 2agaA17 LEU 38 HD13 -0.39 -0.03 -0.04 -0.04 0.93 0.42 2agaA17 LEU 38 HD23 -0.58 0.01 -0.08 -0.04 0.89 0.20 2agaA17 SER 39 H -0.17 0.46 -0.18 -0.55 8.46 8.02 2agaA17 SER 39 HA 0.04 0.01 0.42 -0.75 4.49 4.20 2agaA17 SER 39 HB2 0.21 0.00 0.14 -0.04 3.95 4.26 2agaA17 SER 39 HB3 -0.12 0.10 0.06 -0.04 3.93 3.93 2agaA17 SER 40 H -0.14 0.56 -0.12 -0.55 8.46 8.22 2agaA17 SER 40 HA -0.17 0.05 0.46 -0.75 4.49 4.07 2agaA17 SER 40 HB2 -0.03 0.01 -0.02 -0.04 3.95 3.86 2agaA17 SER 40 HB3 -0.05 -0.02 0.09 -0.04 3.93 3.91 2agaA17 ILE 41 H -0.12 0.70 -0.11 -0.55 8.25 8.17 2agaA17 ILE 41 HA -0.02 0.06 0.50 -0.75 4.18 3.96 2agaA17 ILE 41 HB -0.13 0.22 0.10 -0.04 1.89 2.04 2agaA17 ILE 41 HG12 -0.01 -0.05 0.02 -0.04 1.49 1.41 2agaA17 ILE 41 HG13 0.01 0.02 -0.02 -0.04 1.21 1.17 2agaA17 ILE 41 HG23 -0.15 0.04 -0.02 -0.04 0.93 0.75 2agaA17 ILE 41 HD13 -0.08 0.02 -0.09 -0.04 0.88 0.69 2agaA17 ALA 42 H -0.05 1.01 0.09 -0.55 8.40 8.90 2agaA17 ALA 42 HA 0.03 -0.04 0.38 -0.75 4.34 3.95 2agaA17 ALA 42 HB3 0.13 0.05 0.14 -0.04 1.41 1.69 2agaA17 HIS 43 H 0.15 0.57 -0.19 -0.55 8.41 8.39 2agaA17 HIS 43 HA 0.01 0.03 0.48 -0.75 4.63 4.40 2agaA17 HIS 43 HB2 0.01 0.07 0.14 -0.04 3.26 3.44 2agaA17 HIS 43 HB3 0.01 -0.03 0.05 -0.04 3.20 3.18 2agaA17 HIS 43 HD2 0.01 -0.20 -0.06 -0.04 6.97 6.68 2agaA17 HIS 43 HE1 0.01 -0.02 -0.03 -0.04 7.75 7.66 2agaA17 GLN 44 H 0.07 0.64 -0.16 -0.55 8.47 8.48 2agaA17 GLN 44 HA 0.04 0.01 0.48 -0.75 4.36 4.13 2agaA17 GLN 44 HB2 0.01 0.09 0.30 -0.04 2.15 2.51 2agaA17 GLN 44 HB3 0.02 -0.06 0.03 -0.04 2.02 1.96 2agaA17 GLN 44 HG2 0.03 -0.08 0.06 -0.04 2.40 2.37 2agaA17 GLN 44 HG3 0.02 0.12 0.09 -0.04 2.39 2.58 2agaA17 GLN 44 HE21 0.02 -0.02 0.00 -0.04 6.97 6.93 2agaA17 GLN 44 HE22 0.02 0.00 -0.01 -0.04 7.69 7.66 2agaA17 LEU 45 H 0.02 1.09 -0.07 -0.55 8.37 8.87 2agaA17 LEU 45 HA -0.02 0.01 0.47 -0.75 4.35 4.05 2agaA17 LEU 45 HB2 -0.02 -0.04 0.04 -0.04 1.64 1.57 2agaA17 LEU 45 HB3 -0.01 0.25 0.07 -0.04 1.64 1.92 2agaA17 LEU 45 HG 0.03 0.25 0.08 -0.04 1.64 1.96 2agaA17 LEU 45 HD13 0.01 -0.02 -0.28 -0.04 0.93 0.59 2agaA17 LEU 45 HD23 0.00 -0.04 -0.33 -0.04 0.89 0.48 2agaA17 ASP 46 H 0.04 0.58 -0.18 -0.55 8.40 8.29 2agaA17 ASP 46 HA 0.01 0.01 0.39 -0.75 4.63 4.28 2agaA17 ASP 46 HB2 0.03 0.23 0.28 -0.04 2.71 3.21 2agaA17 ASP 46 HB3 0.01 0.03 0.03 -0.04 2.70 2.73 2agaA17 GLU 47 H 0.02 0.54 -0.16 -0.55 8.60 8.45 2agaA17 GLU 47 HA 0.00 0.05 0.54 -0.75 4.29 4.13 2agaA17 GLU 47 HB2 0.02 0.19 0.20 -0.04 2.09 2.47 2agaA17 GLU 47 HB3 0.01 0.00 -0.00 -0.04 1.99 1.96 2agaA17 GLU 47 HG2 0.01 -0.02 0.03 -0.04 2.34 2.33 2agaA17 GLU 47 HG3 0.01 -0.03 0.05 -0.04 2.34 2.33 2agaA17 GLU 48 H -0.01 1.01 0.06 -0.55 8.60 9.11 2agaA17 GLU 48 HA -0.02 0.01 0.49 -0.75 4.29 4.02 2agaA17 GLU 48 HB2 -0.01 0.10 0.15 -0.04 2.09 2.30 2agaA17 GLU 48 HB3 -0.03 -0.04 0.14 -0.04 1.99 2.02 2agaA17 GLU 48 HG2 -0.03 -0.02 -0.08 -0.04 2.34 2.17 2agaA17 GLU 48 HG3 -0.02 -0.04 0.08 -0.04 2.34 2.31 2agaA17 GLU 49 H -0.07 1.10 0.03 -0.55 8.60 9.12 2agaA17 GLU 49 HA -0.16 -0.01 0.42 -0.75 4.29 3.79 2agaA17 GLU 49 HB2 -0.19 0.12 0.17 -0.04 2.09 2.14 2agaA17 GLU 49 HB3 -0.44 -0.09 -0.01 -0.04 1.99 1.41 2agaA17 GLU 49 HG2 -0.11 -0.00 0.15 -0.04 2.34 2.34 2agaA17 GLU 49 HG3 -0.19 -0.09 -0.04 -0.04 2.34 1.98 2agaA17 ARG 50 H -0.08 0.53 -0.27 -0.55 8.46 8.08 2agaA17 ARG 50 HA -0.14 -0.02 0.39 -0.75 4.34 3.82 2agaA17 ARG 50 HB2 0.02 0.01 0.18 -0.04 1.90 2.07 2agaA17 ARG 50 HB3 -0.01 0.12 0.27 -0.04 1.80 2.14 2agaA17 ARG 50 HG2 0.03 0.01 -0.28 -0.04 1.67 1.39 2agaA17 ARG 50 HG3 0.10 -0.08 0.01 -0.04 1.67 1.65 2agaA17 ARG 50 HD2 0.08 -0.03 0.02 -0.04 3.22 3.25 2agaA17 ARG 50 HD3 0.04 0.02 0.02 -0.04 3.22 3.26 2agaA17 MET 51 H -0.04 0.59 -0.16 -0.55 8.47 8.32 2agaA17 MET 51 HA -0.01 0.03 0.53 -0.75 4.52 4.32 2agaA17 MET 51 HB2 -0.01 -0.05 0.06 -0.04 2.15 2.11 2agaA17 MET 51 HB3 -0.01 0.03 0.15 -0.04 2.03 2.16 2agaA17 MET 51 HG2 -0.03 0.11 0.44 -0.04 2.63 3.11 2agaA17 MET 51 HG3 -0.03 0.03 0.06 -0.04 2.56 2.59 2agaA17 MET 51 HE3 -0.01 -0.01 -0.03 -0.04 2.10 2.01 2agaA17 ARG 52 H -0.06 1.06 0.07 -0.55 8.46 8.97 2agaA17 ARG 52 HA -0.04 0.02 0.40 -0.75 4.34 3.96 2agaA17 ARG 52 HB2 -0.05 -0.04 0.09 -0.04 1.90 1.86 2agaA17 ARG 52 HB3 -0.09 0.09 0.20 -0.04 1.80 1.97 2agaA17 ARG 52 HG2 -0.07 -0.02 -0.07 -0.04 1.67 1.47 2agaA17 ARG 52 HG3 -0.09 0.00 -0.44 -0.04 1.67 1.10 2agaA17 ARG 52 HD2 -0.04 -0.03 -0.04 -0.04 3.22 3.07 2agaA17 ARG 52 HD3 -0.03 -0.02 0.07 -0.04 3.22 3.20 2agaA17 MET 53 H -0.15 0.91 -0.07 -0.55 8.47 8.61 2agaA17 MET 53 HA -0.12 0.07 0.43 -0.75 4.52 4.15 2agaA17 MET 53 HB2 -0.32 -0.14 0.01 -0.04 2.15 1.67 2agaA17 MET 53 HB3 -0.33 0.13 0.12 -0.04 2.03 1.91 2agaA17 MET 53 HG2 -0.28 0.18 0.24 -0.04 2.63 2.73 2agaA17 MET 53 HG3 -0.41 -0.13 -0.29 -0.04 2.56 1.68 2agaA17 MET 53 HE3 -0.58 -0.03 -0.12 -0.04 2.10 1.33 2agaA17 ALA 54 H -0.08 0.60 -0.17 -0.55 8.40 8.21 2agaA17 ALA 54 HA 0.07 -0.10 0.48 -0.75 4.34 4.04 2agaA17 ALA 54 HB3 0.05 -0.02 0.21 -0.04 1.41 1.61 2agaA17 GLU 55 H -0.01 0.91 -0.02 -0.55 8.60 8.92 2agaA17 GLU 55 HA 0.01 0.08 0.66 -0.75 4.29 4.28 2agaA17 GLU 55 HB2 -0.00 -0.06 0.08 -0.04 2.09 2.07 2agaA17 GLU 55 HB3 -0.00 -0.06 0.12 -0.04 1.99 2.01 2agaA17 GLU 55 HG2 -0.01 -0.11 -0.09 -0.04 2.34 2.09 2agaA17 GLU 55 HG3 -0.02 0.04 0.24 -0.04 2.34 2.56 2agaA17 GLY 56 H -0.03 0.48 -0.21 -0.55 8.43 8.13 2agaA17 GLY 56 HA2 -0.01 -0.03 0.40 -0.51 4.01 3.86 2agaA17 GLY 56 HA3 -0.03 0.09 0.38 -0.51 4.01 3.95 2agaA17 GLY 57 H -0.00 0.11 -0.99 -0.55 8.43 7.00 2agaA17 GLY 57 HA2 0.02 0.01 0.27 -0.51 4.01 3.80 2agaA17 GLY 57 HA3 0.01 0.12 0.58 -0.51 4.01 4.22 2agaA17 VAL 58 H 0.01 0.93 0.23 -0.55 8.24 8.85 2agaA17 VAL 58 HA -0.02 0.07 0.27 -0.75 4.13 3.70 2agaA17 VAL 58 HB -0.14 0.04 -0.07 -0.04 2.12 1.91 2agaA17 VAL 58 HG13 0.21 -0.03 -0.04 -0.04 0.97 1.07 2agaA17 VAL 58 HG23 -0.02 -0.07 -0.11 -0.04 0.95 0.72 2agaA17 THR 59 H 0.06 0.10 -0.76 -0.55 8.28 7.13 2agaA17 THR 59 HA 0.05 0.06 0.26 -0.75 4.39 4.01 2agaA17 THR 59 HB 0.03 0.24 -0.01 -0.04 4.32 4.54 2agaA17 THR 59 HG23 0.04 -0.07 -0.04 -0.04 1.22 1.11 2agaA17 SER 60 H 0.16 -0.01 -0.89 -0.55 8.46 7.17 2agaA17 SER 60 HA 0.20 -0.01 0.29 -0.75 4.49 4.21 2agaA17 SER 60 HB2 0.05 -0.01 -0.35 -0.04 3.95 3.60 2agaA17 SER 60 HB3 0.05 0.18 0.30 -0.04 3.93 4.42 2agaA17 GLU 61 H 0.07 0.59 -0.69 -0.55 8.60 8.02 2agaA17 GLU 61 HA 0.06 0.04 0.37 -0.75 4.29 4.01 2agaA17 GLU 61 HB2 0.05 0.06 0.09 -0.04 2.09 2.25 2agaA17 GLU 61 HB3 0.05 -0.01 0.02 -0.04 1.99 2.01 2agaA17 GLU 61 HG2 0.04 0.18 0.16 -0.04 2.34 2.68 2agaA17 GLU 61 HG3 0.04 0.02 0.07 -0.04 2.34 2.43 2agaA17 ASP 62 H 0.07 0.71 -0.05 -0.55 8.40 8.58 2agaA17 ASP 62 HA 0.05 0.08 0.40 -0.75 4.63 4.40 2agaA17 ASP 62 HB2 0.01 0.18 0.22 -0.04 2.71 3.08 2agaA17 ASP 62 HB3 -0.05 -0.04 -0.06 -0.04 2.70 2.50 2agaA17 TYR 63 H 0.20 0.07 -0.52 -0.55 8.29 7.49 2agaA17 TYR 63 HA 0.14 0.06 0.45 -0.75 4.56 4.45 2agaA17 TYR 63 HB2 0.04 -0.16 0.12 -0.04 3.06 3.02 2agaA17 TYR 63 HB3 0.06 0.09 0.04 -0.04 2.98 3.13 2agaA17 TYR 63 HD2 0.09 -0.07 -0.01 -0.04 7.15 7.12 2agaA17 TYR 63 HE2 0.05 0.02 -0.00 -0.04 6.85 6.87 2agaA17 ARG 64 H 0.18 0.89 0.10 -0.55 8.46 9.08 2agaA17 ARG 64 HA 0.10 0.03 0.38 -0.75 4.34 4.10 2agaA17 ARG 64 HB2 0.06 0.06 0.02 -0.04 1.90 2.00 2agaA17 ARG 64 HB3 0.04 -0.01 0.05 -0.04 1.80 1.84 2agaA17 ARG 64 HG2 0.03 -0.02 0.00 -0.04 1.67 1.64 2agaA17 ARG 64 HG3 0.09 -0.07 0.07 -0.04 1.67 1.71 2agaA17 ARG 64 HD2 0.06 -0.17 -0.39 -0.04 3.22 2.67 2agaA17 ARG 64 HD3 0.06 -0.01 -0.19 -0.04 3.22 3.04 2agaA17 THR 65 H 0.10 0.37 -0.46 -0.55 8.28 7.74 2agaA17 THR 65 HA -0.02 0.03 0.50 -0.75 4.39 4.15 2agaA17 THR 65 HB 0.06 0.08 0.26 -0.04 4.32 4.68 2agaA17 THR 65 HG23 -0.01 -0.02 -0.12 -0.04 1.22 1.03 2agaA17 PHE 66 H 0.22 0.54 -0.04 -0.55 8.34 8.50 2agaA17 PHE 66 HA -0.02 0.02 0.59 -0.75 4.62 4.46 2agaA17 PHE 66 HB2 -0.02 -0.04 0.12 -0.04 3.15 3.17 2agaA17 PHE 66 HB3 -0.03 0.23 0.27 -0.04 3.06 3.49 2agaA17 PHE 66 HD2 0.01 0.02 -0.00 -0.04 7.28 7.27 2agaA17 PHE 66 HE2 0.02 -0.05 -0.07 -0.04 7.38 7.24 2agaA17 PHE 66 HZ 0.01 -0.04 -0.09 -0.04 7.32 7.16 2agaA17 LEU 67 H 0.24 0.91 0.09 -0.55 8.37 9.06 2agaA17 LEU 67 HA -0.26 -0.06 0.30 -0.75 4.35 3.58 2agaA17 LEU 67 HB2 0.10 0.03 0.13 -0.04 1.64 1.85 2agaA17 LEU 67 HB3 0.03 -0.03 -0.02 -0.04 1.64 1.58 2agaA17 LEU 67 HG 0.53 0.02 0.08 -0.04 1.64 2.23 2agaA17 LEU 67 HD13 0.13 -0.07 -0.35 -0.04 0.93 0.61 2agaA17 LEU 67 HD23 0.19 -0.02 0.01 -0.04 0.89 1.03 2agaA17 GLN 68 H -0.10 0.14 -1.10 -0.55 8.47 6.86 2agaA17 GLN 68 HA -0.06 -0.01 0.27 -0.75 4.36 3.80 2agaA17 GLN 68 HB2 -0.15 0.03 0.05 -0.04 2.15 2.04 2agaA17 GLN 68 HB3 -0.13 -0.15 0.06 -0.04 2.02 1.76 2agaA17 GLN 68 HG2 -0.05 0.26 0.04 -0.04 2.40 2.61 2agaA17 GLN 68 HG3 -0.09 -0.14 0.12 -0.04 2.39 2.24 2agaA17 GLN 68 HE21 0.06 -0.01 0.01 -0.04 6.97 6.99 2agaA17 GLN 68 HE22 0.01 -0.10 0.03 -0.04 7.69 7.60 2agaA17 GLN 69 H -0.40 1.07 -0.32 -0.55 8.47 8.28 2agaA17 GLN 69 HA -0.11 -0.06 0.40 -0.75 4.36 3.84 2agaA17 GLN 69 HB2 -0.51 -0.03 -0.12 -0.04 2.15 1.45 2agaA17 GLN 69 HB3 0.10 -0.14 0.06 -0.04 2.02 1.99 2agaA17 GLN 69 HG2 -0.22 -0.01 0.11 -0.04 2.40 2.24 2agaA17 GLN 69 HG3 -0.75 -0.03 0.05 -0.04 2.39 1.62 2agaA17 GLN 69 HE21 0.09 0.03 0.09 -0.04 6.97 7.14 2agaA17 GLN 69 HE22 0.24 -0.06 -0.07 -0.04 7.69 7.75 2agaA17 PRO 70 HA 0.02 0.11 0.59 -0.51 4.44 4.66 2agaA17 PRO 70 HB2 0.10 0.07 0.02 -0.04 2.28 2.43 2agaA17 PRO 70 HB3 0.08 0.11 0.10 -0.04 2.02 2.27 2agaA17 PRO 70 HG2 0.04 -0.16 0.11 -0.04 2.03 1.98 2agaA17 PRO 70 HG3 0.27 0.03 0.06 -0.04 2.03 2.35 2agaA17 PRO 70 HD2 0.19 -0.05 0.17 -0.04 3.68 3.95 2agaA17 PRO 70 HD3 0.32 0.11 0.18 -0.04 3.65 4.22 2agaA17 SER 71 H 0.02 0.14 0.15 -0.55 8.46 8.22 2agaA17 SER 71 HA 0.03 0.14 0.62 -0.75 4.49 4.52 2agaA17 SER 71 HB2 0.01 0.15 0.15 -0.04 3.95 4.22 2agaA17 SER 71 HB3 0.03 -0.06 0.17 -0.04 3.93 4.03 2agaA17 GLY 72 H 0.03 0.15 0.14 -0.55 8.43 8.21 2agaA17 GLY 72 HA2 0.02 0.04 0.33 -0.51 4.01 3.88 2agaA17 GLY 72 HA3 0.04 0.17 0.54 -0.51 4.01 4.26 2agaA17 ASN 73 H 0.03 0.04 -0.20 -0.55 8.53 7.85 2agaA17 ASN 73 HA 0.01 0.01 0.34 -0.75 4.76 4.36 2agaA17 ASN 73 HB2 -0.07 0.28 0.09 -0.04 2.88 3.14 2agaA17 ASN 73 HB3 -0.14 -0.03 0.02 -0.04 2.79 2.59 2agaA17 ASN 73 HD21 -0.09 0.07 -0.09 -0.04 7.03 6.88 2agaA17 ASN 73 HD22 -0.07 0.01 -0.05 -0.04 7.74 7.59 2agaA17 MET 74 H -0.05 0.96 0.49 -0.55 8.47 9.32 2agaA17 MET 74 HA -0.22 0.03 0.21 -0.75 4.52 3.79 2agaA17 MET 74 HB2 -0.17 -0.10 0.27 -0.04 2.15 2.11 2agaA17 MET 74 HB3 0.01 0.14 0.25 -0.04 2.03 2.38 2agaA17 MET 74 HG2 0.11 -0.08 -0.37 -0.04 2.63 2.25 2agaA17 MET 74 HG3 0.06 0.08 -0.25 -0.04 2.56 2.42 2agaA17 MET 74 HE3 0.18 -0.02 0.06 -0.04 2.10 2.28 2agaA17 ASP 75 H -0.88 0.22 0.23 -0.55 8.40 7.43 2agaA17 ASP 75 HA -0.17 0.29 1.00 -0.75 4.63 5.00 2agaA17 ASP 75 HB2 -0.20 0.08 0.01 -0.04 2.71 2.56 2agaA17 ASP 75 HB3 -0.55 0.12 0.13 -0.04 2.70 2.36 2agaA17 ASP 76 H -0.13 0.15 0.20 -0.55 8.40 8.08 2agaA17 ASP 76 HA -0.25 0.15 0.84 -0.75 4.63 4.61 2agaA17 ASP 76 HB2 -0.07 0.05 -0.14 -0.04 2.71 2.50 2agaA17 ASP 76 HB3 -0.07 0.06 0.05 -0.04 2.70 2.69 2agaA17 SER 77 H -0.12 0.04 0.13 -0.55 8.46 7.97 2agaA17 SER 77 HA -0.08 0.28 0.86 -0.75 4.49 4.80 2agaA17 SER 77 HB2 -0.04 -0.01 0.07 -0.04 3.95 3.93 2agaA17 SER 77 HB3 -0.05 -0.00 0.03 -0.04 3.93 3.87 2agaA17 GLY 78 H -0.21 -0.16 -0.18 -0.55 8.43 7.34 2agaA17 GLY 78 HA2 -0.19 -0.05 0.12 -0.51 4.01 3.39 2agaA17 GLY 78 HA3 -0.16 0.33 0.89 -0.51 4.01 4.56 2agaA17 PHE 79 H -0.32 0.08 -0.05 -0.55 8.34 7.49 2agaA17 PHE 79 HA -0.15 -0.09 0.63 -0.75 4.62 4.25 2agaA17 PHE 79 HB2 -0.32 0.13 0.11 -0.04 3.15 3.02 2agaA17 PHE 79 HB3 -0.24 -0.10 -0.33 -0.04 3.06 2.35 2agaA17 PHE 79 HD2 0.12 -0.05 -0.12 -0.04 7.28 7.19 2agaA17 PHE 79 HE2 0.14 0.04 -0.16 -0.04 7.38 7.36 2agaA17 PHE 79 HZ 0.06 0.11 -0.14 -0.04 7.32 7.30 2agaA17 PHE 80 H 0.40 -0.08 0.21 -0.55 8.34 8.31 2agaA17 PHE 80 HA -0.21 0.24 0.89 -0.75 4.62 4.79 2agaA17 PHE 80 HB2 0.18 -0.18 0.10 -0.04 3.15 3.21 2agaA17 PHE 80 HB3 0.08 0.16 0.03 -0.04 3.06 3.28 2agaA17 PHE 80 HD2 -0.02 -0.09 -0.01 -0.04 7.28 7.12 2agaA17 PHE 80 HE2 -0.04 -0.02 0.03 -0.04 7.38 7.31 2agaA17 PHE 80 HZ -0.03 -0.11 -0.10 -0.04 7.32 7.04 2agaA17 SER 81 H 0.14 0.15 0.21 -0.55 8.46 8.42 2agaA17 SER 81 HA 0.15 0.19 0.48 -0.75 4.49 4.57 2agaA17 SER 81 HB2 0.04 0.07 0.32 -0.04 3.95 4.33 2agaA17 SER 81 HB3 -0.01 -0.25 0.08 -0.04 3.93 3.72 2agaA17 ILE 82 H -0.46 0.32 0.20 -0.55 8.25 7.76 2agaA17 ILE 82 HA -1.31 0.07 0.40 -0.75 4.18 2.60 2agaA17 ILE 82 HB -1.63 0.09 0.12 -0.04 1.89 0.42 2agaA17 ILE 82 HG12 -4.73 -0.03 -0.02 -0.04 1.49 -3.32 2agaA17 ILE 82 HG13 -2.04 0.07 -0.09 -0.04 1.21 -0.89 2agaA17 ILE 82 HG23 -1.55 0.04 -0.20 -0.04 0.93 -0.82 2agaA17 ILE 82 HD13 -1.09 -0.01 -0.08 -0.04 0.88 -0.34 2agaA17 GLN 83 H -0.23 0.16 -0.21 -0.55 8.47 7.65 2agaA17 GLN 83 HA -0.10 0.11 0.33 -0.75 4.36 3.95 2agaA17 GLN 83 HB2 0.02 0.02 0.01 -0.04 2.15 2.16 2agaA17 GLN 83 HB3 0.07 0.04 -0.02 -0.04 2.02 2.07 2agaA17 GLN 83 HG2 0.37 0.08 -0.03 -0.04 2.40 2.78 2agaA17 GLN 83 HG3 0.19 0.01 -0.02 -0.04 2.39 2.54 2agaA17 GLN 83 HE21 0.06 -0.01 0.04 -0.04 6.97 7.02 2agaA17 GLN 83 HE22 0.00 0.15 0.08 -0.04 7.69 7.87 2agaA17 VAL 84 H -0.11 0.29 -0.56 -0.55 8.24 7.31 2agaA17 VAL 84 HA -0.09 0.07 0.28 -0.75 4.13 3.64 2agaA17 VAL 84 HB -0.19 -0.04 0.06 -0.04 2.12 1.91 2agaA17 VAL 84 HG13 -0.02 -0.00 0.08 -0.04 0.97 0.99 2agaA17 VAL 84 HG23 -0.05 -0.09 -0.07 -0.04 0.95 0.70 2agaA17 ILE 85 H -0.18 0.34 -0.38 -0.55 8.25 7.47 2agaA17 ILE 85 HA -0.14 0.06 0.37 -0.75 4.18 3.72 2agaA17 ILE 85 HB -0.20 0.12 0.03 -0.04 1.89 1.79 2agaA17 ILE 85 HG12 -0.07 -0.08 0.03 -0.04 1.49 1.33 2agaA17 ILE 85 HG13 -0.25 0.00 0.01 -0.04 1.21 0.92 2agaA17 ILE 85 HG23 -0.02 0.01 -0.11 -0.04 0.93 0.77 2agaA17 ILE 85 HD13 0.32 -0.02 -0.16 -0.04 0.88 0.98 2agaA17 SER 86 H -0.13 0.28 -0.17 -0.55 8.46 7.89 2agaA17 SER 86 HA -0.01 0.04 0.34 -0.75 4.49 4.11 2agaA17 SER 86 HB2 -0.01 -0.02 0.05 -0.04 3.95 3.93 2agaA17 SER 86 HB3 -0.01 0.12 0.15 -0.04 3.93 4.15 2agaA17 ASN 87 H -0.04 0.48 -0.23 -0.55 8.53 8.20 2agaA17 ASN 87 HA 0.02 0.05 0.38 -0.75 4.76 4.46 2agaA17 ASN 87 HB2 -0.03 0.06 0.10 -0.04 2.88 2.97 2agaA17 ASN 87 HB3 0.02 -0.01 -0.05 -0.04 2.79 2.70 2agaA17 ASN 87 HD21 -0.02 0.34 0.09 -0.04 7.03 7.41 2agaA17 ASN 87 HD22 -0.03 -0.06 -0.03 -0.04 7.74 7.58 2agaA17 ALA 88 H -0.03 0.39 -0.31 -0.55 8.40 7.90 2agaA17 ALA 88 HA 0.34 0.04 0.46 -0.75 4.34 4.42 2agaA17 ALA 88 HB3 -0.10 -0.01 0.06 -0.04 1.41 1.32 2agaA17 LEU 89 H 0.02 0.70 -0.09 -0.55 8.37 8.45 2agaA17 LEU 89 HA 0.11 0.03 0.41 -0.75 4.35 4.14 2agaA17 LEU 89 HB2 0.04 -0.05 0.01 -0.04 1.64 1.60 2agaA17 LEU 89 HB3 0.06 -0.03 -0.37 -0.04 1.64 1.25 2agaA17 LEU 89 HG -0.04 -0.12 -0.50 -0.04 1.64 0.94 2agaA17 LEU 89 HD13 0.00 -0.01 -0.26 -0.04 0.93 0.63 2agaA17 LEU 89 HD23 -0.18 -0.02 -0.13 -0.04 0.89 0.52 2agaA17 LYS 90 H 0.09 0.74 0.08 -0.55 8.42 8.77 2agaA17 LYS 90 HA 0.10 0.27 0.35 -0.75 4.32 4.28 2agaA17 LYS 90 HB2 0.06 -0.06 -0.00 -0.04 1.87 1.83 2agaA17 LYS 90 HB3 0.06 -0.10 0.15 -0.04 1.79 1.85 2agaA17 LYS 90 HG2 0.04 -0.11 -0.01 -0.04 1.46 1.34 2agaA17 LYS 90 HG3 0.08 0.02 0.22 -0.04 1.46 1.74 2agaA17 LYS 90 HD2 0.05 0.04 0.14 -0.04 1.69 1.88 2agaA17 LYS 90 HD3 0.05 0.01 -0.08 -0.04 1.68 1.63 2agaA17 LYS 90 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 2agaA17 LYS 90 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.89 2agaA17 VAL 91 H 0.17 0.44 -0.28 -0.55 8.24 8.02 2agaA17 VAL 91 HA 0.10 0.03 0.44 -0.75 4.13 3.94 2agaA17 VAL 91 HB 0.12 -0.09 0.09 -0.04 2.12 2.20 2agaA17 VAL 91 HG13 0.10 -0.07 0.04 -0.04 0.97 1.00 2agaA17 VAL 91 HG23 0.37 -0.06 0.05 -0.04 0.95 1.27 2agaA17 TRP 92 H 0.40 0.18 -0.68 -0.55 7.97 7.32 2agaA17 TRP 92 HA 0.04 -0.01 0.58 -0.75 4.62 4.48 2agaA17 TRP 92 HB2 0.10 0.07 0.37 -0.04 3.23 3.72 2agaA17 TRP 92 HB3 0.07 -0.09 0.09 -0.04 3.23 3.26 2agaA17 TRP 92 HD1 0.20 0.06 0.03 -0.04 7.22 7.47 2agaA17 TRP 92 HE1 -0.16 -0.09 -0.05 -0.04 10.20 9.85 2agaA17 TRP 92 HE3 0.08 0.01 0.06 -0.04 7.59 7.70 2agaA17 TRP 92 HZ2 0.23 0.07 -0.06 -0.04 7.44 7.64 2agaA17 TRP 92 HZ3 0.13 0.15 0.10 -0.04 7.13 7.47 2agaA17 TRP 92 HH2 0.37 -0.03 -0.09 -0.04 7.19 7.40 2agaA17 GLY 93 H 0.19 0.38 -0.40 -0.55 8.43 8.06 2agaA17 GLY 93 HA2 0.08 -0.03 0.32 -0.51 4.01 3.87 2agaA17 GLY 93 HA3 0.10 0.09 0.84 -0.51 4.01 4.53 2agaA17 LEU 94 H 0.20 0.21 -0.04 -0.55 8.37 8.19 2agaA17 LEU 94 HA 0.09 -0.02 0.83 -0.75 4.35 4.50 2agaA17 LEU 94 HB2 0.09 0.02 -0.27 -0.04 1.64 1.44 2agaA17 LEU 94 HB3 0.12 0.09 -0.06 -0.04 1.64 1.75 2agaA17 LEU 94 HG 0.12 -0.12 -0.19 -0.04 1.64 1.41 2agaA17 LEU 94 HD13 0.06 -0.04 -0.33 -0.04 0.93 0.59 2agaA17 LEU 94 HD23 0.22 -0.03 0.03 -0.04 0.89 1.07 2agaA17 GLU 95 H 0.08 0.97 0.48 -0.55 8.60 9.59 2agaA17 GLU 95 HA 0.07 0.14 0.94 -0.75 4.29 4.69 2agaA17 GLU 95 HB2 0.06 -0.05 0.05 -0.04 2.09 2.12 2agaA17 GLU 95 HB3 0.07 0.03 -0.07 -0.04 1.99 1.98 2agaA17 GLU 95 HG2 0.08 0.00 -0.03 -0.04 2.34 2.35 2agaA17 GLU 95 HG3 0.08 -0.06 -0.14 -0.04 2.34 2.18 2agaA17 LEU 96 H 0.06 0.20 0.19 -0.55 8.37 8.28 2agaA17 LEU 96 HA 0.09 0.26 1.06 -0.75 4.35 5.01 2agaA17 LEU 96 HB2 0.04 0.06 -0.22 -0.04 1.64 1.48 2agaA17 LEU 96 HB3 0.02 -0.15 0.04 -0.04 1.64 1.52 2agaA17 LEU 96 HG 0.10 -0.03 -0.36 -0.04 1.64 1.30 2agaA17 LEU 96 HD13 0.13 0.06 -0.45 -0.04 0.93 0.63 2agaA17 LEU 96 HD23 -0.15 -0.04 -0.19 -0.04 0.89 0.47 2agaA17 ILE 97 H 0.14 0.77 0.26 -0.55 8.25 8.86 2agaA17 ILE 97 HA 0.12 0.09 0.71 -0.75 4.18 4.36 2agaA17 ILE 97 HB 0.04 0.02 0.07 -0.04 1.89 1.98 2agaA17 ILE 97 HG12 0.15 0.00 -0.14 -0.04 1.49 1.47 2agaA17 ILE 97 HG13 0.13 0.09 -0.00 -0.04 1.21 1.39 2agaA17 ILE 97 HG23 0.09 -0.01 -0.24 -0.04 0.93 0.73 2agaA17 ILE 97 HD13 0.12 -0.01 -0.20 -0.04 0.88 0.74 2agaA17 LEU 98 H 0.02 0.17 0.16 -0.55 8.37 8.16 2agaA17 LEU 98 HA -0.14 0.10 0.78 -0.75 4.35 4.33 2agaA17 LEU 98 HB2 -0.13 0.03 0.17 -0.04 1.64 1.67 2agaA17 LEU 98 HB3 -0.23 -0.04 0.07 -0.04 1.64 1.40 2agaA17 LEU 98 HG -0.64 0.17 0.04 -0.04 1.64 1.17 2agaA17 LEU 98 HD13 -0.35 -0.01 -0.32 -0.04 0.93 0.22 2agaA17 LEU 98 HD23 -0.37 -0.04 -0.01 -0.04 0.89 0.43 2agaA17 PHE 99 H -0.01 0.80 0.30 -0.55 8.34 8.87 2agaA17 PHE 99 HA -0.08 0.17 0.54 -0.75 4.62 4.49 2agaA17 PHE 99 HB2 -0.02 -0.02 -0.05 -0.04 3.15 3.02 2agaA17 PHE 99 HB3 -0.13 -0.12 -0.07 -0.04 3.06 2.69 2agaA17 PHE 99 HD2 -0.15 -0.04 -0.12 -0.04 7.28 6.93 2agaA17 PHE 99 HE2 -0.15 -0.00 -0.42 -0.04 7.38 6.76 2agaA17 PHE 99 HZ -0.14 -0.01 -0.12 -0.04 7.32 7.00 2agaA17 ASN 100 H -0.29 0.05 0.13 -0.55 8.53 7.87 2agaA17 ASN 100 HA -0.75 0.03 0.29 -0.75 4.76 3.58 2agaA17 ASN 100 HB2 -0.65 -0.04 0.07 -0.04 2.88 2.21 2agaA17 ASN 100 HB3 -1.77 0.12 0.04 -0.04 2.79 1.13 2agaA17 ASN 100 HD21 -0.71 0.24 0.04 -0.04 7.03 6.55 2agaA17 ASN 100 HD22 -0.30 -0.25 0.05 -0.04 7.74 7.20 2agaA17 SER 101 H -0.41 0.02 -0.39 -0.55 8.46 7.13 2agaA17 SER 101 HA -0.25 0.04 0.36 -0.75 4.49 3.89 2agaA17 SER 101 HB2 -0.46 0.05 0.09 -0.04 3.95 3.59 2agaA17 SER 101 HB3 -0.47 0.22 -0.04 -0.04 3.93 3.61 2agaA17 PRO 102 HA -0.12 0.20 0.64 -0.51 4.44 4.65 2agaA17 PRO 102 HB2 -0.01 0.01 0.03 -0.04 2.28 2.27 2agaA17 PRO 102 HB3 -0.00 0.08 0.11 -0.04 2.02 2.16 2agaA17 PRO 102 HG2 -0.00 0.02 0.05 -0.04 2.03 2.05 2agaA17 PRO 102 HG3 0.06 0.09 0.04 -0.04 2.03 2.18 2agaA17 PRO 102 HD2 -0.08 0.03 0.20 -0.04 3.68 3.78 2agaA17 PRO 102 HD3 -0.09 0.13 0.01 -0.04 3.65 3.66 2agaA17 GLU 103 H -0.04 0.10 -0.17 -0.55 8.60 7.93 2agaA17 GLU 103 HA 0.04 0.13 0.46 -0.75 4.29 4.17 2agaA17 GLU 103 HB2 0.03 0.01 0.08 -0.04 2.09 2.17 2agaA17 GLU 103 HB3 0.18 0.01 0.00 -0.04 1.99 2.14 2agaA17 GLU 103 HG2 0.11 0.03 -0.08 -0.04 2.34 2.35 2agaA17 GLU 103 HG3 0.05 0.02 0.05 -0.04 2.34 2.41 2agaA17 TYR 104 H 0.18 0.12 -0.19 -0.55 8.29 7.85 2agaA17 TYR 104 HA -0.02 0.09 0.36 -0.75 4.56 4.23 2agaA17 TYR 104 HB2 -0.10 0.19 0.09 -0.04 3.06 3.20 2agaA17 TYR 104 HB3 -0.03 0.03 -0.11 -0.04 2.98 2.83 2agaA17 TYR 104 HD2 -0.01 -0.08 -0.11 -0.04 7.15 6.92 2agaA17 TYR 104 HE2 0.01 -0.01 -0.06 -0.04 6.85 6.76 2agaA17 GLN 105 H -0.02 0.44 -0.13 -0.55 8.47 8.21 2agaA17 GLN 105 HA 0.00 0.05 0.52 -0.75 4.36 4.18 2agaA17 GLN 105 HB2 -0.08 -0.01 0.10 -0.04 2.15 2.12 2agaA17 GLN 105 HB3 -0.09 0.03 0.13 -0.04 2.02 2.04 2agaA17 GLN 105 HG2 -0.25 -0.09 0.18 -0.04 2.40 2.19 2agaA17 GLN 105 HG3 -0.27 0.06 0.22 -0.04 2.39 2.36 2agaA17 GLN 105 HE21 -1.17 0.75 -0.09 -0.04 6.97 6.42 2agaA17 GLN 105 HE22 -3.95 -0.34 -0.34 -0.04 7.69 3.01 2agaA17 ARG 106 H -0.00 0.43 -0.30 -0.55 8.46 8.04 2agaA17 ARG 106 HA -0.00 0.02 0.41 -0.75 4.34 4.02 2agaA17 ARG 106 HB2 -0.00 0.15 0.18 -0.04 1.90 2.19 2agaA17 ARG 106 HB3 0.01 0.05 0.08 -0.04 1.80 1.90 2agaA17 ARG 106 HG2 0.00 -0.02 0.09 -0.04 1.67 1.70 2agaA17 ARG 106 HG3 0.00 -0.05 0.03 -0.04 1.67 1.62 2agaA17 ARG 106 HD2 0.01 -0.04 -0.03 -0.04 3.22 3.11 2agaA17 ARG 106 HD3 0.01 0.06 -0.22 -0.04 3.22 3.02 2agaA17 LEU 107 H 0.02 0.38 -0.29 -0.55 8.37 7.94 2agaA17 LEU 107 HA -0.00 -0.01 0.42 -0.75 4.35 4.00 2agaA17 LEU 107 HB2 -0.03 0.05 0.13 -0.04 1.64 1.75 2agaA17 LEU 107 HB3 -0.05 -0.06 0.03 -0.04 1.64 1.52 2agaA17 LEU 107 HG 0.02 0.18 0.00 -0.04 1.64 1.80 2agaA17 LEU 107 HD13 -0.04 -0.03 -0.03 -0.04 0.93 0.79 2agaA17 LEU 107 HD23 0.00 -0.05 -0.06 -0.04 0.89 0.75 2agaA17 ARG 108 H 0.01 0.22 -0.58 -0.55 8.46 7.56 2agaA17 ARG 108 HA 0.02 0.03 0.20 -0.75 4.34 3.83 2agaA17 ARG 108 HB2 0.01 -0.15 0.21 -0.04 1.90 1.94 2agaA17 ARG 108 HB3 0.00 0.18 0.50 -0.04 1.80 2.44 2agaA17 ARG 108 HG2 -0.02 -0.16 -0.83 -0.04 1.67 0.61 2agaA17 ARG 108 HG3 -0.01 -0.13 0.05 -0.04 1.67 1.55 2agaA17 ARG 108 HD2 -0.00 -0.09 0.12 -0.04 3.22 3.21 2agaA17 ARG 108 HD3 -0.02 0.07 0.08 -0.04 3.22 3.31 2agaA17 ILE 109 H 0.03 0.46 0.27 -0.55 8.25 8.46 2agaA17 ILE 109 HA 0.09 0.14 0.89 -0.75 4.18 4.54 2agaA17 ILE 109 HB 0.08 -0.05 -1.32 -0.04 1.89 0.56 2agaA17 ILE 109 HG12 0.07 0.14 -0.08 -0.04 1.49 1.58 2agaA17 ILE 109 HG13 0.06 -0.04 -0.27 -0.04 1.21 0.92 2agaA17 ILE 109 HG23 0.12 0.01 -0.25 -0.04 0.93 0.77 2agaA17 ILE 109 HD13 0.26 -0.01 -0.11 -0.04 0.88 0.98 2agaA17 ASP 110 H 0.12 0.19 0.07 -0.55 8.40 8.23 2agaA17 ASP 110 HA 0.13 0.30 0.91 -0.75 4.63 5.22 2agaA17 ASP 110 HB2 0.08 0.09 0.05 -0.04 2.71 2.89 2agaA17 ASP 110 HB3 0.06 -0.36 -0.03 -0.04 2.70 2.33 2agaA17 PRO 111 HA -0.77 0.16 0.46 -0.51 4.44 3.78 2agaA17 PRO 111 HB2 -0.51 0.01 -0.16 -0.04 2.28 1.58 2agaA17 PRO 111 HB3 -0.69 0.07 0.01 -0.04 2.02 1.37 2agaA17 PRO 111 HG2 -0.16 -0.05 0.09 -0.04 2.03 1.87 2agaA17 PRO 111 HG3 0.03 0.14 0.08 -0.04 2.03 2.24 2agaA17 PRO 111 HD2 -0.01 0.04 0.23 -0.04 3.68 3.90 2agaA17 PRO 111 HD3 0.14 0.30 0.23 -0.04 3.65 4.28 2agaA17 ILE 112 H -0.12 0.15 -0.01 -0.55 8.25 7.72 2agaA17 ILE 112 HA -0.20 0.16 0.54 -0.75 4.18 3.94 2agaA17 ILE 112 HB 0.23 0.06 0.07 -0.04 1.89 2.21 2agaA17 ILE 112 HG12 0.03 -0.03 -0.03 -0.04 1.49 1.42 2agaA17 ILE 112 HG13 0.06 0.03 -0.02 -0.04 1.21 1.24 2agaA17 ILE 112 HG23 -1.09 0.02 0.05 -0.04 0.93 -0.13 2agaA17 ILE 112 HD13 -0.14 0.01 0.07 -0.04 0.88 0.79 2agaA17 ASN 113 H 0.06 -0.08 -0.57 -0.55 8.53 7.39 2agaA17 ASN 113 HA 0.14 0.08 0.27 -0.75 4.76 4.51 2agaA17 ASN 113 HB2 0.09 -0.11 0.02 -0.04 2.88 2.85 2agaA17 ASN 113 HB3 0.09 0.07 -0.03 -0.04 2.79 2.88 2agaA17 ASN 113 HD21 0.07 -0.02 -0.00 -0.04 7.03 7.03 2agaA17 ASN 113 HD22 0.06 0.04 -0.03 -0.04 7.74 7.77 2agaA17 GLU 114 H 0.10 0.05 -1.01 -0.55 8.60 7.19 2agaA17 GLU 114 HA 0.12 0.17 0.63 -0.75 4.29 4.45 2agaA17 GLU 114 HB2 0.03 0.06 -0.04 -0.04 2.09 2.10 2agaA17 GLU 114 HB3 0.11 -0.02 -0.15 -0.04 1.99 1.88 2agaA17 GLU 114 HG2 0.13 -0.06 -0.06 -0.04 2.34 2.31 2agaA17 GLU 114 HG3 0.13 -0.19 0.09 -0.04 2.34 2.33 2agaA17 ARG 115 H 0.12 0.21 0.15 -0.55 8.46 8.39 2agaA17 ARG 115 HA 0.11 0.22 0.77 -0.75 4.34 4.70 2agaA17 ARG 115 HB2 0.05 0.01 0.12 -0.04 1.90 2.04 2agaA17 ARG 115 HB3 0.07 0.03 0.07 -0.04 1.80 1.93 2agaA17 ARG 115 HG2 0.07 -0.04 -0.29 -0.04 1.67 1.37 2agaA17 ARG 115 HG3 0.06 0.01 -0.00 -0.04 1.67 1.70 2agaA17 ARG 115 HD2 0.10 -0.16 0.09 -0.04 3.22 3.22 2agaA17 ARG 115 HD3 0.08 0.05 -0.04 -0.04 3.22 3.27 2agaA17 SER 116 H 0.15 0.04 -0.16 -0.55 8.46 7.94 2agaA17 SER 116 HA 0.15 0.03 0.57 -0.75 4.49 4.48 2agaA17 SER 116 HB2 0.08 0.05 -0.32 -0.04 3.95 3.72 2agaA17 SER 116 HB3 0.09 -0.06 0.11 -0.04 3.93 4.03 2agaA17 PHE 117 H 0.22 0.23 0.14 -0.55 8.34 8.38 2agaA17 PHE 117 HA 0.06 0.17 1.11 -0.75 4.62 5.22 2agaA17 PHE 117 HB2 -0.16 -0.00 0.01 -0.04 3.15 2.96 2agaA17 PHE 117 HB3 -0.03 0.01 -0.02 -0.04 3.06 2.98 2agaA17 PHE 117 HD2 0.01 -0.01 -0.09 -0.04 7.28 7.15 2agaA17 PHE 117 HE2 0.08 0.02 -0.35 -0.04 7.38 7.09 2agaA17 PHE 117 HZ -0.06 -0.03 -0.21 -0.04 7.32 6.97 2agaA17 ILE 118 H 0.42 0.34 0.29 -0.55 8.25 8.76 2agaA17 ILE 118 HA -0.20 0.07 1.17 -0.75 4.18 4.46 2agaA17 ILE 118 HB 0.41 -0.14 0.15 -0.04 1.89 2.27 2agaA17 ILE 118 HG12 0.09 0.03 -0.38 -0.04 1.49 1.20 2agaA17 ILE 118 HG13 0.16 0.29 -0.07 -0.04 1.21 1.55 2agaA17 ILE 118 HG23 0.36 -0.01 0.07 -0.04 0.93 1.31 2agaA17 ILE 118 HD13 0.07 -0.02 -0.11 -0.04 0.88 0.78 2agaA17 CYS 119 H 0.28 0.67 0.34 -0.55 8.50 9.23 2agaA17 CYS 119 HA 0.54 0.28 1.15 -0.75 4.58 5.80 2agaA17 CYS 119 HB2 0.72 0.02 -0.08 -0.04 2.97 3.59 2agaA17 CYS 119 HB3 0.69 0.02 -0.07 -0.04 2.97 3.58 2agaA17 ASN 120 H 0.41 0.53 0.30 -0.55 8.53 9.22 2agaA17 ASN 120 HA 0.33 0.01 1.13 -0.75 4.76 5.47 2agaA17 ASN 120 HB2 0.37 -0.08 -0.04 -0.04 2.88 3.10 2agaA17 ASN 120 HB3 0.45 0.06 0.14 -0.04 2.79 3.39 2agaA17 ASN 120 HD21 0.06 -0.14 -0.12 -0.04 7.03 6.78 2agaA17 ASN 120 HD22 0.02 0.18 -0.26 -0.04 7.74 7.63 2agaA17 TYR 121 H 0.09 0.66 0.19 -0.55 8.29 8.68 2agaA17 TYR 121 HA 0.18 0.14 0.92 -0.75 4.56 5.05 2agaA17 TYR 121 HB2 0.37 -0.00 -0.03 -0.04 3.06 3.35 2agaA17 TYR 121 HB3 0.29 0.02 0.09 -0.04 2.98 3.33 2agaA17 TYR 121 HD2 0.17 0.02 -0.15 -0.04 7.15 7.15 2agaA17 TYR 121 HE2 0.08 0.02 -0.04 -0.04 6.85 6.86 2agaA17 LYS 122 H 0.19 0.22 0.01 -0.55 8.42 8.28 2agaA17 LYS 122 HA 0.03 0.07 0.36 -0.75 4.32 4.02 2agaA17 LYS 122 HB2 -0.04 -0.03 -0.30 -0.04 1.87 1.45 2agaA17 LYS 122 HB3 -0.29 -0.08 0.17 -0.04 1.79 1.55 2agaA17 LYS 122 HG2 0.06 -0.01 0.00 -0.04 1.46 1.47 2agaA17 LYS 122 HG3 0.03 0.03 0.03 -0.04 1.46 1.51 2agaA17 LYS 122 HD2 0.11 0.04 0.01 -0.04 1.69 1.81 2agaA17 LYS 122 HD3 0.16 0.01 0.04 -0.04 1.68 1.85 2agaA17 LYS 122 HE2 0.55 -0.06 -0.09 -0.04 2.99 3.36 2agaA17 LYS 122 HE3 0.36 -0.01 -0.03 -0.04 2.99 3.26 2agaA17 GLU 123 H -0.58 0.21 0.43 -0.55 8.60 8.11 2agaA17 GLU 123 HA -0.23 0.21 0.90 -0.75 4.29 4.41 2agaA17 GLU 123 HB2 -0.28 -0.02 0.19 -0.04 2.09 1.94 2agaA17 GLU 123 HB3 -0.29 -0.06 0.02 -0.04 1.99 1.61 2agaA17 GLU 123 HG2 0.03 -0.03 -0.02 -0.04 2.34 2.27 2agaA17 GLU 123 HG3 0.13 0.04 -0.04 -0.04 2.34 2.43 2agaA17 HIS 124 H -0.49 0.05 0.19 -0.55 8.41 7.62 2agaA17 HIS 124 HA -0.78 -0.04 0.47 -0.75 4.63 3.53 2agaA17 HIS 124 HB2 -0.33 -0.01 0.18 -0.04 3.26 3.06 2agaA17 HIS 124 HB3 -0.34 0.01 0.06 -0.04 3.20 2.90 2agaA17 HIS 124 HD2 -0.42 -0.17 0.26 -0.04 6.97 6.61 2agaA17 HIS 124 HE1 -0.10 0.01 0.03 -0.04 7.75 7.65 2agaA17 TRP 125 H -0.45 0.10 0.32 -0.55 7.97 7.39 2agaA17 TRP 125 HA -0.68 0.03 1.07 -0.75 4.62 4.29 2agaA17 TRP 125 HB2 -0.05 0.25 0.23 -0.04 3.23 3.62 2agaA17 TRP 125 HB3 -0.16 0.06 -0.00 -0.04 3.23 3.09 2agaA17 TRP 125 HD1 -0.13 0.11 0.08 -0.04 7.22 7.24 2agaA17 TRP 125 HE1 0.28 0.57 0.06 -0.04 10.20 11.07 2agaA17 TRP 125 HE3 -0.06 0.36 -0.10 -0.04 7.59 7.75 2agaA17 TRP 125 HZ2 -0.01 -0.08 -0.21 -0.04 7.44 7.10 2agaA17 TRP 125 HZ3 -0.10 0.05 -0.16 -0.04 7.13 6.88 2agaA17 TRP 125 HH2 -0.11 0.03 -0.13 -0.04 7.19 6.94 2agaA17 PHE 126 H 0.30 1.21 0.52 -0.55 8.34 9.81 2agaA17 PHE 126 HA -0.38 0.12 1.07 -0.75 4.62 4.67 2agaA17 PHE 126 HB2 0.02 -0.02 -0.06 -0.04 3.15 3.05 2agaA17 PHE 126 HB3 -0.11 -0.01 0.08 -0.04 3.06 2.98 2agaA17 PHE 126 HD2 0.03 -0.05 -0.12 -0.04 7.28 7.10 2agaA17 PHE 126 HE2 0.13 0.01 -0.18 -0.04 7.38 7.30 2agaA17 PHE 126 HZ 0.26 0.05 -0.11 -0.04 7.32 7.48 2agaA17 THR 127 H -0.03 0.60 0.41 -0.55 8.28 8.71 2agaA17 THR 127 HA 0.10 0.12 1.12 -0.75 4.39 4.98 2agaA17 THR 127 HB 0.00 0.07 -0.03 -0.04 4.32 4.32 2agaA17 THR 127 HG23 0.24 0.01 -0.09 -0.04 1.22 1.34 2agaA17 VAL 128 H -0.22 0.74 0.49 -0.55 8.24 8.69 2agaA17 VAL 128 HA -0.01 0.15 1.19 -0.75 4.13 4.70 2agaA17 VAL 128 HB -0.77 0.01 0.08 -0.04 2.12 1.41 2agaA17 VAL 128 HG13 0.31 0.04 -0.35 -0.04 0.97 0.93 2agaA17 VAL 128 HG23 -0.61 -0.05 -0.33 -0.04 0.95 -0.08 2agaA17 ARG 129 H 0.10 0.64 0.34 -0.55 8.46 8.99 2agaA17 ARG 129 HA 0.10 0.14 1.13 -0.75 4.34 4.95 2agaA17 ARG 129 HB2 0.05 0.12 0.07 -0.04 1.90 2.09 2agaA17 ARG 129 HB3 0.05 -0.04 -0.12 -0.04 1.80 1.65 2agaA17 ARG 129 HG2 0.08 -0.04 -0.09 -0.04 1.67 1.58 2agaA17 ARG 129 HG3 0.03 0.03 -0.21 -0.04 1.67 1.48 2agaA17 ARG 129 HD2 0.05 -0.05 -0.17 -0.04 3.22 3.01 2agaA17 ARG 129 HD3 0.08 -0.01 -0.15 -0.04 3.22 3.10 2agaA17 LYS 130 H 0.07 0.62 0.27 -0.55 8.42 8.83 2agaA17 LYS 130 HA 0.04 0.08 0.70 -0.75 4.32 4.39 2agaA17 LYS 130 HB2 0.01 0.20 0.25 -0.04 1.87 2.29 2agaA17 LYS 130 HB3 -0.10 -0.05 -0.15 -0.04 1.79 1.45 2agaA17 LYS 130 HG2 0.05 -0.16 -0.32 -0.04 1.46 1.00 2agaA17 LYS 130 HG3 0.15 -0.11 -0.18 -0.04 1.46 1.28 2agaA17 LYS 130 HD2 0.06 0.29 -0.01 -0.04 1.69 2.00 2agaA17 LYS 130 HD3 -0.09 -0.02 -0.11 -0.04 1.68 1.42 2agaA17 LYS 130 HE2 -0.56 -0.07 -0.54 -0.04 2.99 1.78 2agaA17 LYS 130 HE3 -1.30 -0.15 -0.21 -0.04 2.99 1.28 2agaA17 LEU 131 H -0.16 0.35 0.41 -0.55 8.37 8.43 2agaA17 LEU 131 HA -0.22 0.07 0.68 -0.75 4.35 4.13 2agaA17 LEU 131 HB2 -0.28 0.01 -0.00 -0.04 1.64 1.33 2agaA17 LEU 131 HB3 -1.04 0.03 0.14 -0.04 1.64 0.73 2agaA17 LEU 131 HG -0.68 0.01 -0.06 -0.04 1.64 0.87 2agaA17 LEU 131 HD13 -1.38 -0.01 -0.19 -0.04 0.93 -0.69 2agaA17 LEU 131 HD23 -0.27 -0.04 -0.05 -0.04 0.89 0.49 2agaA17 GLY 132 H -0.19 0.15 0.04 -0.55 8.43 7.88 2agaA17 GLY 132 HA2 -0.14 0.08 0.37 -0.51 4.01 3.81 2agaA17 GLY 132 HA3 -0.22 0.02 0.42 -0.51 4.01 3.72 2agaA17 LYS 133 H -0.26 0.33 0.33 -0.55 8.42 8.26 2agaA17 LYS 133 HA -0.19 0.14 0.41 -0.75 4.32 3.93 2agaA17 LYS 133 HB2 -0.12 0.03 -0.30 -0.04 1.87 1.44 2agaA17 LYS 133 HB3 -0.15 -0.04 0.06 -0.04 1.79 1.61 2agaA17 LYS 133 HG2 -0.10 -0.05 0.07 -0.04 1.46 1.34 2agaA17 LYS 133 HG3 -0.14 -0.01 0.13 -0.04 1.46 1.40 2agaA17 LYS 133 HD2 -0.08 0.02 0.00 -0.04 1.69 1.60 2agaA17 LYS 133 HD3 -0.06 -0.05 0.04 -0.04 1.68 1.56 2agaA17 LYS 133 HE2 -0.10 -0.05 0.09 -0.04 2.99 2.88 2agaA17 LYS 133 HE3 -0.08 0.25 0.17 -0.04 2.99 3.30 2agaA17 GLN 134 H -0.32 0.53 0.08 -0.55 8.47 8.22 2agaA17 GLN 134 HA -0.98 0.18 0.83 -0.75 4.36 3.64 2agaA17 GLN 134 HB2 0.08 0.02 0.03 -0.04 2.15 2.24 2agaA17 GLN 134 HB3 0.00 0.03 0.09 -0.04 2.02 2.11 2agaA17 GLN 134 HG2 -0.18 -0.06 -0.38 -0.04 2.40 1.73 2agaA17 GLN 134 HG3 -0.04 -0.04 -0.03 -0.04 2.39 2.24 2agaA17 GLN 134 HE21 -1.25 -0.02 0.18 -0.04 6.97 5.85 2agaA17 GLN 134 HE22 -1.79 -0.06 0.14 -0.04 7.69 5.94 2agaA17 TRP 135 H -0.61 0.15 0.13 -0.55 7.97 7.10 2agaA17 TRP 135 HA 0.16 0.12 0.50 -0.75 4.62 4.65 2agaA17 TRP 135 HB2 0.14 -0.09 -0.02 -0.04 3.23 3.22 2agaA17 TRP 135 HB3 0.15 0.05 -0.11 -0.04 3.23 3.28 2agaA17 TRP 135 HD1 0.06 0.24 -0.00 -0.04 7.22 7.48 2agaA17 TRP 135 HE1 0.04 0.23 0.09 -0.04 10.20 10.51 2agaA17 TRP 135 HE3 0.09 0.12 0.14 -0.04 7.59 7.90 2agaA17 TRP 135 HZ2 0.04 0.05 0.06 -0.04 7.44 7.55 2agaA17 TRP 135 HZ3 0.07 0.00 0.22 -0.04 7.13 7.38 2agaA17 TRP 135 HH2 0.05 -0.11 0.16 -0.04 7.19 7.24 2agaA17 PHE 136 H 0.37 0.87 0.44 -0.55 8.34 9.46 2agaA17 PHE 136 HA 0.08 0.19 1.08 -0.75 4.62 5.21 2agaA17 PHE 136 HB2 0.01 0.04 0.23 -0.04 3.15 3.38 2agaA17 PHE 136 HB3 -0.02 0.03 -0.06 -0.04 3.06 2.97 2agaA17 PHE 136 HD2 -0.03 -0.10 -0.55 -0.04 7.28 6.55 2agaA17 PHE 136 HE2 -0.06 -0.03 -0.05 -0.04 7.38 7.21 2agaA17 PHE 136 HZ -0.04 -0.05 -0.03 -0.04 7.32 7.16 2agaA17 ASN 137 H -0.04 0.37 0.21 -0.55 8.53 8.53 2agaA17 ASN 137 HA 0.04 0.09 0.74 -0.75 4.76 4.89 2agaA17 ASN 137 HB2 -0.07 0.03 0.07 -0.04 2.88 2.87 2agaA17 ASN 137 HB3 -0.08 -0.05 -0.06 -0.04 2.79 2.56 2agaA17 ASN 137 HD21 -0.01 0.02 -0.11 -0.04 7.03 6.89 2agaA17 ASN 137 HD22 0.01 -0.06 -0.19 -0.04 7.74 7.45 2agaA17 LEU 138 H 0.02 0.69 0.40 -0.55 8.37 8.93 2agaA17 LEU 138 HA 0.08 0.14 0.91 -0.75 4.35 4.72 2agaA17 LEU 138 HB2 0.07 0.05 -0.09 -0.04 1.64 1.63 2agaA17 LEU 138 HB3 0.03 -0.10 0.09 -0.04 1.64 1.63 2agaA17 LEU 138 HG 0.15 0.02 -0.09 -0.04 1.64 1.68 2agaA17 LEU 138 HD13 0.20 -0.04 -0.04 -0.04 0.93 1.01 2agaA17 LEU 138 HD23 0.15 0.02 -0.08 -0.04 0.89 0.94 2agaA17 ASN 139 H 0.06 0.40 0.21 -0.55 8.53 8.66 2agaA17 ASN 139 HA -0.05 0.09 0.36 -0.75 4.76 4.40 2agaA17 ASN 139 HB2 0.10 0.09 -0.38 -0.04 2.88 2.65 2agaA17 ASN 139 HB3 0.13 -0.26 0.08 -0.04 2.79 2.70 2agaA17 ASN 139 HD21 -0.77 0.50 0.29 -0.04 7.03 7.00 2agaA17 ASN 139 HD22 -0.16 -0.09 0.01 -0.04 7.74 7.46 2agaA17 SER 140 H -0.05 0.23 0.13 -0.55 8.46 8.22 2agaA17 SER 140 HA 0.01 0.21 0.75 -0.75 4.49 4.71 2agaA17 SER 140 HB2 -0.01 0.03 0.04 -0.04 3.95 3.96 2agaA17 SER 140 HB3 0.03 0.01 0.07 -0.04 3.93 4.00 2agaA17 LEU 141 H 0.04 -0.05 -0.39 -0.55 8.37 7.42 2agaA17 LEU 141 HA 0.03 0.25 0.67 -0.75 4.35 4.55 2agaA17 LEU 141 HB2 0.17 0.05 -0.02 -0.04 1.64 1.80 2agaA17 LEU 141 HB3 0.02 -0.10 -0.00 -0.04 1.64 1.51 2agaA17 LEU 141 HG -0.23 0.03 -0.39 -0.04 1.64 1.00 2agaA17 LEU 141 HD13 -0.12 0.02 -0.05 -0.04 0.93 0.74 2agaA17 LEU 141 HD23 -0.85 -0.00 -0.12 -0.04 0.89 -0.12 2agaA17 LEU 142 H -0.04 -0.01 -0.11 -0.55 8.37 7.67 2agaA17 LEU 142 HA -0.08 0.23 0.67 -0.75 4.35 4.41 2agaA17 LEU 142 HB2 -0.08 0.13 0.12 -0.04 1.64 1.78 2agaA17 LEU 142 HB3 -0.14 -0.00 0.03 -0.04 1.64 1.49 2agaA17 LEU 142 HG -0.08 0.10 -0.05 -0.04 1.64 1.57 2agaA17 LEU 142 HD13 -0.14 -0.05 -0.16 -0.04 0.93 0.53 2agaA17 LEU 142 HD23 0.01 -0.02 0.01 -0.04 0.89 0.86 2agaA17 THR 143 H 0.01 -0.07 -0.40 -0.55 8.28 7.27 2agaA17 THR 143 HA 0.04 0.01 0.28 -0.75 4.39 3.96 2agaA17 THR 143 HB 0.00 0.03 -0.38 -0.04 4.32 3.93 2agaA17 THR 143 HG23 0.01 0.07 -0.04 -0.04 1.22 1.22 2agaA17 GLY 144 H 0.04 -0.01 -0.69 -0.55 8.43 7.23 2agaA17 GLY 144 HA2 0.20 0.08 0.33 -0.51 4.01 4.12 2agaA17 GLY 144 HA3 0.03 0.13 0.31 -0.51 4.01 3.97 2agaA17 PRO 145 HA -0.04 0.29 0.59 -0.51 4.44 4.77 2agaA17 PRO 145 HB2 0.22 -0.03 0.15 -0.04 2.28 2.58 2agaA17 PRO 145 HB3 -0.19 0.02 0.04 -0.04 2.02 1.85 2agaA17 PRO 145 HG2 -0.16 -0.00 0.12 -0.04 2.03 1.94 2agaA17 PRO 145 HG3 -0.79 0.20 0.08 -0.04 2.03 1.48 2agaA17 PRO 145 HD2 -0.11 0.12 0.12 -0.04 3.68 3.77 2agaA17 PRO 145 HD3 -0.34 0.14 0.19 -0.04 3.65 3.59 2agaA17 GLU 146 H -0.13 0.48 0.18 -0.55 8.60 8.58 2agaA17 GLU 146 HA -0.24 0.04 0.37 -0.75 4.29 3.70 2agaA17 GLU 146 HB2 -0.16 0.07 0.08 -0.04 2.09 2.05 2agaA17 GLU 146 HB3 -0.22 -0.11 0.04 -0.04 1.99 1.66 2agaA17 GLU 146 HG2 -0.23 -0.05 -0.06 -0.04 2.34 1.96 2agaA17 GLU 146 HG3 -0.25 0.09 -0.05 -0.04 2.34 2.08 2agaA17 LEU 147 H -0.37 0.12 0.19 -0.55 8.37 7.76 2agaA17 LEU 147 HA -1.25 0.15 0.73 -0.75 4.35 3.23 2agaA17 LEU 147 HB2 -0.55 0.05 0.07 -0.04 1.64 1.17 2agaA17 LEU 147 HB3 -0.23 -0.04 0.17 -0.04 1.64 1.50 2agaA17 LEU 147 HG -0.01 -0.08 -0.30 -0.04 1.64 1.21 2agaA17 LEU 147 HD13 0.16 0.06 -0.03 -0.04 0.93 1.08 2agaA17 LEU 147 HD23 0.09 -0.00 -0.03 -0.04 0.89 0.91 2agaA17 ILE 148 H -0.04 0.50 0.31 -0.55 8.25 8.47 2agaA17 ILE 148 HA -0.24 0.11 0.89 -0.75 4.18 4.19 2agaA17 ILE 148 HB 0.19 0.19 0.08 -0.04 1.89 2.31 2agaA17 ILE 148 HG12 -0.29 0.02 -0.25 -0.04 1.49 0.93 2agaA17 ILE 148 HG13 -0.10 0.11 -0.10 -0.04 1.21 1.08 2agaA17 ILE 148 HG23 -0.13 -0.01 -0.10 -0.04 0.93 0.65 2agaA17 ILE 148 HD13 0.07 -0.02 -0.15 -0.04 0.88 0.75 2agaA17 SER 149 H 0.06 0.12 0.18 -0.55 8.46 8.26 2agaA17 SER 149 HA 0.37 0.27 0.66 -0.75 4.49 5.03 2agaA17 SER 149 HB2 0.27 0.12 0.16 -0.04 3.95 4.45 2agaA17 SER 149 HB3 0.14 -0.26 0.05 -0.04 3.93 3.82 2agaA17 ASP 150 H 0.32 0.28 0.22 -0.55 8.40 8.67 2agaA17 ASP 150 HA -1.82 0.13 0.40 -0.75 4.63 2.58 2agaA17 ASP 150 HB2 0.05 0.05 -0.03 -0.04 2.71 2.73 2agaA17 ASP 150 HB3 0.52 0.12 0.14 -0.04 2.70 3.44 2agaA17 THR 151 H -0.02 0.09 -0.17 -0.55 8.28 7.64 2agaA17 THR 151 HA -0.08 0.18 0.60 -0.75 4.39 4.33 2agaA17 THR 151 HB -0.01 0.03 0.05 -0.04 4.32 4.36 2agaA17 THR 151 HG23 -0.02 0.00 -0.13 -0.04 1.22 1.03 2agaA17 TYR 152 H 0.01 0.03 -0.53 -0.55 8.29 7.26 2agaA17 TYR 152 HA -0.06 0.18 0.62 -0.75 4.56 4.55 2agaA17 TYR 152 HB2 -0.05 -0.06 0.15 -0.04 3.06 3.06 2agaA17 TYR 152 HB3 -0.07 0.01 0.20 -0.04 2.98 3.08 2agaA17 TYR 152 HD2 -0.02 -0.05 -0.02 -0.04 7.15 7.01 2agaA17 TYR 152 HE2 -0.08 0.03 -0.02 -0.04 6.85 6.73 2agaA17 LEU 153 H -0.20 1.04 0.09 -0.55 8.37 8.75 2agaA17 LEU 153 HA 0.05 0.04 0.31 -0.75 4.35 3.99 2agaA17 LEU 153 HB2 -0.43 0.05 -0.05 -0.04 1.64 1.17 2agaA17 LEU 153 HB3 -0.81 0.03 0.01 -0.04 1.64 0.84 2agaA17 LEU 153 HG -0.15 0.05 -0.14 -0.04 1.64 1.35 2agaA17 LEU 153 HD13 -0.52 0.02 -0.41 -0.04 0.93 -0.03 2agaA17 LEU 153 HD23 -0.03 -0.03 -0.08 -0.04 0.89 0.71 2agaA17 ALA 154 H -0.26 0.33 -0.32 -0.55 8.40 7.61 2agaA17 ALA 154 HA -0.21 0.04 0.39 -0.75 4.34 3.80 2agaA17 ALA 154 HB3 -0.13 0.06 0.07 -0.04 1.41 1.37 2agaA17 LEU 155 H -0.04 0.20 -0.50 -0.55 8.37 7.48 2agaA17 LEU 155 HA -0.02 0.05 0.40 -0.75 4.35 4.03 2agaA17 LEU 155 HB2 -0.06 -0.01 0.14 -0.04 1.64 1.66 2agaA17 LEU 155 HB3 -0.06 0.20 0.39 -0.04 1.64 2.13 2agaA17 LEU 155 HG -0.19 -0.03 -0.00 -0.04 1.64 1.38 2agaA17 LEU 155 HD13 -0.03 -0.00 -0.17 -0.04 0.93 0.69 2agaA17 LEU 155 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.76 2agaA17 PHE 156 H 0.20 0.90 -0.17 -0.55 8.34 8.72 2agaA17 PHE 156 HA 0.04 0.02 0.40 -0.75 4.62 4.32 2agaA17 PHE 156 HB2 0.13 -0.03 0.03 -0.04 3.15 3.24 2agaA17 PHE 156 HB3 -0.03 0.17 0.19 -0.04 3.06 3.34 2agaA17 PHE 156 HD2 0.04 -0.04 -0.05 -0.04 7.28 7.19 2agaA17 PHE 156 HE2 0.21 -0.02 -0.14 -0.04 7.38 7.40 2agaA17 PHE 156 HZ 0.14 -0.04 -0.14 -0.04 7.32 7.24 2agaA17 LEU 157 H -0.26 0.63 -0.09 -0.55 8.37 8.11 2agaA17 LEU 157 HA -0.56 -0.03 0.36 -0.75 4.35 3.36 2agaA17 LEU 157 HB2 -0.29 0.11 0.11 -0.04 1.64 1.53 2agaA17 LEU 157 HB3 -0.15 -0.03 -0.00 -0.04 1.64 1.42 2agaA17 LEU 157 HG -1.09 -0.06 -0.03 -0.04 1.64 0.41 2agaA17 LEU 157 HD13 -1.48 0.01 -0.08 -0.04 0.93 -0.66 2agaA17 LEU 157 HD23 -0.94 -0.00 -0.14 -0.04 0.89 -0.24 2agaA17 ALA 158 H -0.04 0.43 -0.50 -0.55 8.40 7.75 2agaA17 ALA 158 HA 0.02 0.04 0.44 -0.75 4.34 4.09 2agaA17 ALA 158 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 2agaA17 GLN 159 H 0.07 0.44 -0.21 -0.55 8.47 8.24 2agaA17 GLN 159 HA 0.05 0.06 0.47 -0.75 4.36 4.18 2agaA17 GLN 159 HB2 0.20 0.05 0.17 -0.04 2.15 2.54 2agaA17 GLN 159 HB3 0.08 -0.05 0.04 -0.04 2.02 2.04 2agaA17 GLN 159 HG2 0.05 0.05 0.10 -0.04 2.40 2.56 2agaA17 GLN 159 HG3 0.12 -0.07 -0.01 -0.04 2.39 2.39 2agaA17 GLN 159 HE21 -0.00 -0.02 -0.03 -0.04 6.97 6.88 2agaA17 GLN 159 HE22 0.04 -0.01 -0.02 -0.04 7.69 7.66 2agaA17 LEU 160 H 0.12 0.61 0.01 -0.55 8.37 8.55 2agaA17 LEU 160 HA 0.14 0.05 0.41 -0.75 4.35 4.19 2agaA17 LEU 160 HB2 0.22 -0.02 0.03 -0.04 1.64 1.82 2agaA17 LEU 160 HB3 0.18 0.07 0.06 -0.04 1.64 1.91 2agaA17 LEU 160 HG -0.02 -0.06 -0.08 -0.04 1.64 1.43 2agaA17 LEU 160 HD13 -0.10 -0.06 0.09 -0.04 0.93 0.82 2agaA17 LEU 160 HD23 0.12 -0.02 -0.27 -0.04 0.89 0.68 2agaA17 GLN 161 H 0.07 0.46 -0.44 -0.55 8.47 8.02 2agaA17 GLN 161 HA 0.43 -0.06 0.29 -0.75 4.36 4.28 2agaA17 GLN 161 HB2 0.09 0.06 0.26 -0.04 2.15 2.52 2agaA17 GLN 161 HB3 0.26 0.00 -0.03 -0.04 2.02 2.21 2agaA17 GLN 161 HG2 0.02 -0.18 0.05 -0.04 2.40 2.25 2agaA17 GLN 161 HG3 0.03 0.08 -0.00 -0.04 2.39 2.46 2agaA17 GLN 161 HE21 -0.27 -0.15 -0.06 -0.04 6.97 6.46 2agaA17 GLN 161 HE22 -0.48 0.21 -0.01 -0.04 7.69 7.37 2agaA17 GLN 162 H 0.05 0.48 -0.19 -0.55 8.47 8.26 2agaA17 GLN 162 HA -0.06 0.06 0.44 -0.75 4.36 4.05 2agaA17 GLN 162 HB2 0.01 0.12 0.20 -0.04 2.15 2.44 2agaA17 GLN 162 HB3 -0.01 -0.06 -0.00 -0.04 2.02 1.91 2agaA17 GLN 162 HG2 -0.03 -0.01 0.05 -0.04 2.40 2.37 2agaA17 GLN 162 HG3 0.00 0.03 0.05 -0.04 2.39 2.44 2agaA17 GLN 162 HE21 -0.00 0.05 -0.02 -0.04 6.97 6.96 2agaA17 GLN 162 HE22 -0.01 -0.06 -0.01 -0.04 7.69 7.57 2agaA17 GLU 163 H 0.04 0.27 -0.40 -0.55 8.60 7.96 2agaA17 GLU 163 HA 0.01 0.02 0.48 -0.75 4.29 4.04 2agaA17 GLU 163 HB2 0.09 -0.01 0.13 -0.04 2.09 2.26 2agaA17 GLU 163 HB3 0.06 -0.10 0.03 -0.04 1.99 1.94 2agaA17 GLU 163 HG2 0.04 0.04 0.05 -0.04 2.34 2.43 2agaA17 GLU 163 HG3 0.07 -0.11 -0.18 -0.04 2.34 2.08 2agaA17 GLY 164 H 0.05 0.52 -0.29 -0.55 8.43 8.17 2agaA17 GLY 164 HA2 -0.06 0.07 0.46 -0.51 4.01 3.97 2agaA17 GLY 164 HA3 0.05 -0.12 0.39 -0.51 4.01 3.82 2agaA17 TYR 165 H 0.16 0.08 0.06 -0.55 8.29 8.04 2agaA17 TYR 165 HA -0.04 -0.10 0.37 -0.75 4.56 4.04 2agaA17 TYR 165 HB2 -0.05 0.01 -0.55 -0.04 3.06 2.43 2agaA17 TYR 165 HB3 -0.09 -0.02 0.02 -0.04 2.98 2.84 2agaA17 TYR 165 HD2 -0.07 -0.10 0.04 -0.04 7.15 6.98 2agaA17 TYR 165 HE2 -0.09 -0.09 0.02 -0.04 6.85 6.65 2agaA17 SER 166 H -0.07 0.04 0.08 -0.55 8.46 7.96 2agaA17 SER 166 HA -0.31 0.15 0.37 -0.75 4.49 3.95 2agaA17 SER 166 HB2 0.10 0.11 -0.30 -0.04 3.95 3.82 2agaA17 SER 166 HB3 0.17 -0.08 0.37 -0.04 3.93 4.36 2agaA17 ILE 167 H -0.42 0.17 0.22 -0.55 8.25 7.67 2agaA17 ILE 167 HA 0.07 0.50 1.22 -0.75 4.18 5.22 2agaA17 ILE 167 HB 0.15 -0.20 0.18 -0.04 1.89 1.98 2agaA17 ILE 167 HG12 -0.03 0.10 -0.13 -0.04 1.49 1.39 2agaA17 ILE 167 HG13 -0.11 -0.35 -0.04 -0.04 1.21 0.67 2agaA17 ILE 167 HG23 -0.02 0.08 0.03 -0.04 0.93 0.98 2agaA17 ILE 167 HD13 -0.01 0.04 0.01 -0.04 0.88 0.87 2agaA17 PHE 168 H 0.43 0.54 0.25 -0.55 8.34 9.01 2agaA17 PHE 168 HA 0.06 0.13 1.09 -0.75 4.62 5.15 2agaA17 PHE 168 HB2 -0.00 -0.03 0.06 -0.04 3.15 3.14 2agaA17 PHE 168 HB3 -0.02 0.05 -0.22 -0.04 3.06 2.83 2agaA17 PHE 168 HD2 -0.02 0.03 -0.24 -0.04 7.28 7.00 2agaA17 PHE 168 HE2 -0.09 0.06 -0.17 -0.04 7.38 7.14 2agaA17 PHE 168 HZ -0.15 0.08 -0.04 -0.04 7.32 7.17 2agaA17 VAL 169 H 0.19 0.46 0.26 -0.55 8.24 8.61 2agaA17 VAL 169 HA 0.20 0.06 0.81 -0.75 4.13 4.44 2agaA17 VAL 169 HB 0.24 0.01 0.02 -0.04 2.12 2.35 2agaA17 VAL 169 HG13 0.17 0.03 -0.29 -0.04 0.97 0.83 2agaA17 VAL 169 HG23 0.14 -0.01 -0.04 -0.04 0.95 1.00 2agaA17 VAL 170 H 0.15 0.67 0.40 -0.55 8.24 8.90 2agaA17 VAL 170 HA 0.10 0.06 0.82 -0.75 4.13 4.36 2agaA17 VAL 170 HB 0.09 -0.01 0.17 -0.04 2.12 2.33 2agaA17 VAL 170 HG13 0.06 0.01 -0.21 -0.04 0.97 0.79 2agaA17 VAL 170 HG23 0.09 -0.01 -0.09 -0.04 0.95 0.90 2agaA17 LYS 171 H 0.10 0.66 0.39 -0.55 8.42 9.01 2agaA17 LYS 171 HA 0.09 0.14 0.97 -0.75 4.32 4.77 2agaA17 LYS 171 HB2 0.09 -0.03 -0.04 -0.04 1.87 1.86 2agaA17 LYS 171 HB3 0.09 0.00 0.02 -0.04 1.79 1.86 2agaA17 LYS 171 HG2 0.13 -0.09 -0.57 -0.04 1.46 0.88 2agaA17 LYS 171 HG3 0.12 0.02 -0.08 -0.04 1.46 1.49 2agaA17 LYS 171 HD2 0.14 0.01 -0.13 -0.04 1.69 1.68 2agaA17 LYS 171 HD3 0.19 -0.01 -0.14 -0.04 1.68 1.67 2agaA17 LYS 171 HE2 0.20 -0.03 -0.10 -0.04 2.99 3.02 2agaA17 LYS 171 HE3 0.11 0.00 -0.10 -0.04 2.99 2.97 2agaA17 GLY 172 H 0.07 0.25 0.18 -0.55 8.43 8.39 2agaA17 GLY 172 HA2 0.06 0.05 0.29 -0.51 4.01 3.91 2agaA17 GLY 172 HA3 0.08 0.05 0.93 -0.51 4.01 4.56 2agaA17 ASP 173 H 0.09 0.21 -0.00 -0.55 8.40 8.14 2agaA17 ASP 173 HA 0.07 0.11 0.71 -0.75 4.63 4.76 2agaA17 ASP 173 HB2 0.06 -0.02 0.01 -0.04 2.71 2.73 2agaA17 ASP 173 HB3 0.09 0.02 0.04 -0.04 2.70 2.81 2agaA17 LEU 174 H 0.08 0.16 0.13 -0.55 8.37 8.18 2agaA17 LEU 174 HA 0.11 0.21 0.74 -0.75 4.35 4.65 2agaA17 LEU 174 HB2 0.07 -0.03 -0.05 -0.04 1.64 1.58 2agaA17 LEU 174 HB3 0.06 -0.03 -0.00 -0.04 1.64 1.63 2agaA17 LEU 174 HG 0.06 -0.07 -0.07 -0.04 1.64 1.52 2agaA17 LEU 174 HD13 0.06 0.05 -0.11 -0.04 0.93 0.88 2agaA17 LEU 174 HD23 0.05 -0.01 -0.13 -0.04 0.89 0.76 2agaA17 PRO 175 HA 0.15 -0.01 0.54 -0.51 4.44 4.61 2agaA17 PRO 175 HB2 0.31 0.19 -0.04 -0.04 2.28 2.70 2agaA17 PRO 175 HB3 0.39 -0.04 0.10 -0.04 2.02 2.42 2agaA17 PRO 175 HG2 0.14 -0.04 0.08 -0.04 2.03 2.16 2agaA17 PRO 175 HG3 0.47 -0.01 0.13 -0.04 2.03 2.58 2agaA17 PRO 175 HD2 0.09 0.09 0.17 -0.04 3.68 3.98 2agaA17 PRO 175 HD3 0.18 0.20 0.23 -0.04 3.65 4.23 2agaA17 ASP 176 H 0.10 0.07 0.20 -0.55 8.40 8.22 2agaA17 ASP 176 HA 0.06 0.11 0.59 -0.75 4.63 4.64 2agaA17 ASP 176 HB2 0.05 -0.01 0.04 -0.04 2.71 2.75 2agaA17 ASP 176 HB3 0.03 -0.06 0.14 -0.04 2.70 2.77 2agaA17 CYS 177 H 0.04 -0.00 0.23 -0.55 8.50 8.23 2agaA17 CYS 177 HA 0.08 0.31 0.89 -0.75 4.58 5.11 2agaA17 CYS 177 HB2 0.10 0.20 -0.07 -0.04 2.97 3.16 2agaA17 CYS 177 HB3 0.08 -0.16 0.18 -0.04 2.97 3.04 2agaA17 GLU 178 H 0.06 0.27 0.30 -0.55 8.60 8.68 2agaA17 GLU 178 HA 0.02 0.08 0.45 -0.75 4.29 4.09 2agaA17 GLU 178 HB2 0.05 0.21 0.23 -0.04 2.09 2.54 2agaA17 GLU 178 HB3 0.02 0.06 0.13 -0.04 1.99 2.17 2agaA17 GLU 178 HG2 0.03 -0.07 0.22 -0.04 2.34 2.47 2agaA17 GLU 178 HG3 0.03 -0.00 0.11 -0.04 2.34 2.44 2agaA17 ALA 179 H 0.02 0.18 -0.11 -0.55 8.40 7.94 2agaA17 ALA 179 HA -0.05 0.09 0.43 -0.75 4.34 4.06 2agaA17 ALA 179 HB3 -0.07 -0.01 0.10 -0.04 1.41 1.40 2agaA17 ASP 180 H -0.00 0.18 -0.23 -0.55 8.40 7.80 2agaA17 ASP 180 HA -0.03 0.07 0.42 -0.75 4.63 4.34 2agaA17 ASP 180 HB2 0.01 -0.16 0.23 -0.04 2.71 2.75 2agaA17 ASP 180 HB3 0.01 0.23 0.13 -0.04 2.70 3.03 2agaA17 GLN 181 H -0.00 0.30 -0.31 -0.55 8.47 7.91 2agaA17 GLN 181 HA -0.01 0.04 0.45 -0.75 4.36 4.09 2agaA17 GLN 181 HB2 0.00 -0.05 0.07 -0.04 2.15 2.13 2agaA17 GLN 181 HB3 -0.00 0.17 0.21 -0.04 2.02 2.36 2agaA17 GLN 181 HG2 -0.00 -0.02 0.02 -0.04 2.40 2.35 2agaA17 GLN 181 HG3 0.00 -0.04 -0.01 -0.04 2.39 2.29 2agaA17 GLN 181 HE21 -0.00 0.00 -0.08 -0.04 6.97 6.84 2agaA17 GLN 181 HE22 -0.01 -0.05 -0.10 -0.04 7.69 7.50 2agaA17 LEU 182 H -0.03 0.38 -0.03 -0.55 8.37 8.15 2agaA17 LEU 182 HA -0.03 0.06 0.43 -0.75 4.35 4.06 2agaA17 LEU 182 HB2 -0.07 0.02 0.11 -0.04 1.64 1.66 2agaA17 LEU 182 HB3 -0.05 -0.17 0.11 -0.04 1.64 1.49 2agaA17 LEU 182 HG -0.02 0.27 0.03 -0.04 1.64 1.88 2agaA17 LEU 182 HD13 -0.04 -0.05 -0.26 -0.04 0.93 0.54 2agaA17 LEU 182 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.81 2agaA17 LEU 183 H -0.05 0.35 -0.36 -0.55 8.37 7.76 2agaA17 LEU 183 HA -0.07 -0.09 0.39 -0.75 4.35 3.82 2agaA17 LEU 183 HB2 -0.08 -0.05 0.18 -0.04 1.64 1.65 2agaA17 LEU 183 HB3 -0.05 0.08 0.23 -0.04 1.64 1.86 2agaA17 LEU 183 HG -0.04 -0.04 -0.28 -0.04 1.64 1.23 2agaA17 LEU 183 HD13 -0.05 -0.02 0.06 -0.04 0.93 0.88 2agaA17 LEU 183 HD23 -0.03 -0.06 0.04 -0.04 0.89 0.80 2agaA17 GLN 184 H -0.03 0.23 -0.48 -0.55 8.47 7.65 2agaA17 GLN 184 HA -0.02 0.15 0.60 -0.75 4.36 4.33 2agaA17 GLN 184 HB2 -0.02 -0.01 0.07 -0.04 2.15 2.14 2agaA17 GLN 184 HB3 -0.01 -0.03 0.12 -0.04 2.02 2.05 2agaA17 GLN 184 HG2 -0.03 0.12 -0.49 -0.04 2.40 1.96 2agaA17 GLN 184 HG3 -0.02 -0.07 -0.05 -0.04 2.39 2.22 2agaA17 GLN 184 HE21 -0.02 -0.09 0.09 -0.04 6.97 6.90 2agaA17 GLN 184 HE22 -0.03 0.63 0.41 -0.04 7.69 8.66 2agaA17 MET 185 H -0.01 0.09 0.10 -0.55 8.47 8.10 2agaA17 MET 185 HA -0.01 -0.04 0.45 -0.75 4.52 4.17 2agaA17 MET 185 HB2 -0.01 0.06 -0.16 -0.04 2.15 2.00 2agaA17 MET 185 HB3 -0.01 0.02 0.29 -0.04 2.03 2.30 2agaA17 MET 185 HG2 -0.00 -0.03 0.10 -0.04 2.63 2.65 2agaA17 MET 185 HG3 -0.00 -0.10 0.04 -0.04 2.56 2.45 2agaA17 MET 185 HE3 -0.00 -0.03 -0.00 -0.04 2.10 2.02 2agaA17 ILE 186 H -0.01 0.78 0.35 -0.55 8.25 8.81 2agaA17 ILE 186 HA -0.01 -0.04 0.33 -0.75 4.18 3.71 2agaA17 ILE 186 HB -0.01 0.18 -0.10 -0.04 1.89 1.92 2agaA17 ILE 186 HG12 -0.01 -0.23 -1.00 -0.04 1.49 0.20 2agaA17 ILE 186 HG13 -0.01 0.01 -0.21 -0.04 1.21 0.96 2agaA17 ILE 186 HG23 -0.01 -0.03 0.01 -0.04 0.93 0.86 2agaA17 ILE 186 HD13 -0.01 0.02 -0.04 -0.04 0.88 0.81 2agaA17 ARG 187 H -0.00 0.01 0.10 -0.55 8.46 8.02 2agaA17 ARG 187 HA -0.00 0.26 0.89 -0.75 4.34 4.73 2agaA17 ARG 187 HB2 -0.00 0.01 -0.01 -0.04 1.90 1.86 2agaA17 ARG 187 HB3 -0.00 -0.07 0.13 -0.04 1.80 1.82 2agaA17 ARG 187 HG2 -0.00 -0.01 -0.28 -0.04 1.67 1.34 2agaA17 ARG 187 HG3 -0.00 0.01 -0.01 -0.04 1.67 1.62 2agaA17 ARG 187 HD2 -0.00 -0.01 -0.02 -0.04 3.22 3.15 2agaA17 ARG 187 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 2agaA17 VAL 188 H -0.00 0.01 0.11 -0.55 8.24 7.81 2agaA17 VAL 188 HA -0.00 -0.04 0.36 -0.75 4.13 3.70 2agaA17 VAL 188 HB -0.00 -0.02 0.15 -0.04 2.12 2.20 2agaA17 VAL 188 HG13 -0.00 0.01 0.02 -0.04 0.97 0.95 2agaA17 VAL 188 HG23 -0.00 0.01 -0.03 -0.04 0.95 0.88 2agaA17 GLN 189 H -0.00 0.03 0.17 -0.55 8.47 8.12 2agaA17 GLN 189 HA -0.00 0.06 0.49 -0.75 4.36 4.16 2agaA17 GLN 189 HB2 -0.00 0.24 -0.23 -0.04 2.15 2.11 2agaA17 GLN 189 HB3 -0.00 -0.04 0.03 -0.04 2.02 1.96 2agaA17 GLN 189 HG2 -0.00 -0.08 -0.15 -0.04 2.40 2.12 2agaA17 GLN 189 HG3 -0.00 -0.05 0.06 -0.04 2.39 2.36 2agaA17 GLN 189 HE21 -0.00 -0.06 -0.03 -0.04 6.97 6.83 2agaA17 GLN 189 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 2agaA17 GLN 190 H -0.00 0.26 0.11 -0.55 8.47 8.29 2agaA17 GLN 190 HA -0.00 0.30 0.84 -0.75 4.36 4.74 2agaA17 GLN 190 HB2 -0.00 0.03 0.02 -0.04 2.15 2.16 2agaA17 GLN 190 HB3 -0.00 0.00 0.07 -0.04 2.02 2.05 2agaA17 GLN 190 HG2 -0.00 -0.02 0.01 -0.04 2.40 2.35 2agaA17 GLN 190 HG3 -0.00 0.07 0.06 -0.04 2.39 2.47 2agaA17 GLN 190 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.89 2agaA17 GLN 190 HE22 -0.00 0.00 -0.04 -0.04 7.69 7.61