============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 7 1.000 17.737 -4.102 -0.589 -99.200 -91.000 HIS 43 0.900 20.948 -24.317 0.910 -99.200 -91.000 TYR 44 0.840 27.999 -20.453 -2.389 -99.200 -91.000 PHE 55 1.000 26.242 -16.476 -9.008 -99.200 -91.000 PHE 59 1.000 29.656 -28.496 -13.378 -99.200 -91.000 PHE 65 1.000 30.130 -26.955 -1.444 -99.200 -91.000 PHE 67 1.000 29.258 -19.962 3.109 -99.200 -91.000 HIS 68 0.900 31.792 -25.572 9.796 -99.200 -91.000 TRP 78 1.040 31.272 -16.018 1.139 -99.200 -91.000 TRP6 78 1.020 33.471 -15.870 0.287 -99.200 -91.000 TYR 99 0.840 35.864 -6.588 2.804 -99.200 -91.000 TYR 101 0.840 40.512 -18.285 -0.603 -99.200 -91.000 PHE 118 1.000 28.900 -15.358 -3.896 -99.200 -91.000 PHE 125 1.000 21.783 -21.889 14.499 -99.200 -91.000 HIS 130 0.900 35.382 -31.674 18.901 -99.200 -91.000 HIS 131 0.900 35.355 -30.504 27.998 -99.200 -91.000 HIS 132 0.900 29.048 -32.808 23.864 -99.200 -91.000 HIS 133 0.900 30.099 -37.093 32.023 -99.200 -91.000 HIS 134 0.900 27.930 -41.824 28.558 -99.200 -91.000 HIS 135 0.900 36.498 -38.165 24.225 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ofnA17 MET 1 HA 0.00 -0.02 0.17 -0.75 4.52 3.92 2ofnA17 MET 1 HB2 0.00 0.01 0.04 -0.04 2.15 2.16 2ofnA17 MET 1 HB3 0.00 -0.07 0.05 -0.04 2.03 1.97 2ofnA17 MET 1 HG2 0.01 0.00 -0.00 -0.04 2.63 2.59 2ofnA17 MET 1 HG3 0.00 0.00 -0.03 -0.04 2.56 2.50 2ofnA17 MET 1 HE3 0.01 0.00 -0.04 -0.04 2.10 2.03 2ofnA17 THR 2 H 0.00 0.16 0.04 -0.55 8.28 7.93 2ofnA17 THR 2 HA 0.01 0.04 0.46 -0.75 4.39 4.14 2ofnA17 THR 2 HB 0.01 0.00 -0.04 -0.04 4.32 4.25 2ofnA17 THR 2 HG23 0.01 -0.00 -0.01 -0.04 1.22 1.18 2ofnA17 THR 3 H 0.01 0.22 0.24 -0.55 8.28 8.20 2ofnA17 THR 3 HA -0.01 0.11 0.71 -0.75 4.39 4.44 2ofnA17 THR 3 HB 0.01 -0.03 0.18 -0.04 4.32 4.44 2ofnA17 THR 3 HG23 -0.02 -0.02 -0.17 -0.04 1.22 0.98 2ofnA17 GLU 4 H -0.04 0.22 0.05 -0.55 8.60 8.30 2ofnA17 GLU 4 HA -0.07 0.13 0.69 -0.75 4.29 4.29 2ofnA17 GLU 4 HB2 -0.07 -0.01 0.18 -0.04 2.09 2.15 2ofnA17 GLU 4 HB3 -0.09 0.02 0.05 -0.04 1.99 1.93 2ofnA17 GLU 4 HG2 -0.02 0.01 -0.08 -0.04 2.34 2.21 2ofnA17 GLU 4 HG3 -0.02 0.08 -0.03 -0.04 2.34 2.32 2ofnA17 GLN 5 H -0.11 0.40 -0.03 -0.55 8.47 8.18 2ofnA17 GLN 5 HA -0.14 0.01 0.38 -0.75 4.36 3.85 2ofnA17 GLN 5 HB2 0.00 0.07 0.12 -0.04 2.15 2.30 2ofnA17 GLN 5 HB3 -0.08 -0.01 0.03 -0.04 2.02 1.92 2ofnA17 GLN 5 HG2 -0.02 -0.03 -0.01 -0.04 2.40 2.31 2ofnA17 GLN 5 HG3 0.05 0.06 0.02 -0.04 2.39 2.48 2ofnA17 GLN 5 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.90 2ofnA17 GLN 5 HE22 -0.01 0.02 -0.05 -0.04 7.69 7.61 2ofnA17 GLU 6 H -0.18 0.13 0.14 -0.55 8.60 8.14 2ofnA17 GLU 6 HA -0.37 0.13 0.64 -0.75 4.29 3.93 2ofnA17 GLU 6 HB2 -0.12 0.03 0.14 -0.04 2.09 2.09 2ofnA17 GLU 6 HB3 -0.09 -0.04 0.23 -0.04 1.99 2.05 2ofnA17 GLU 6 HG2 -0.05 0.01 0.01 -0.04 2.34 2.26 2ofnA17 GLU 6 HG3 -0.09 0.02 0.03 -0.04 2.34 2.26 2ofnA17 PHE 7 H -1.14 0.48 -0.02 -0.55 8.34 7.10 2ofnA17 PHE 7 HA -0.00 0.09 0.62 -0.75 4.62 4.58 2ofnA17 PHE 7 HB2 -0.00 -0.04 0.11 -0.04 3.15 3.18 2ofnA17 PHE 7 HB3 0.00 0.11 0.12 -0.04 3.06 3.26 2ofnA17 PHE 7 HD2 -0.00 -0.01 -0.07 -0.04 7.28 7.15 2ofnA17 PHE 7 HE2 -0.00 -0.06 -0.01 -0.04 7.38 7.26 2ofnA17 PHE 7 HZ -0.01 -0.07 -0.02 -0.04 7.32 7.18 2ofnA17 GLU 8 H 0.18 0.14 0.21 -0.55 8.60 8.58 2ofnA17 GLU 8 HA 0.11 0.21 0.91 -0.75 4.29 4.76 2ofnA17 GLU 8 HB2 0.06 0.05 -0.02 -0.04 2.09 2.13 2ofnA17 GLU 8 HB3 0.05 -0.03 0.04 -0.04 1.99 2.02 2ofnA17 GLU 8 HG2 0.03 -0.01 0.02 -0.04 2.34 2.34 2ofnA17 GLU 8 HG3 0.03 0.21 0.06 -0.04 2.34 2.60 2ofnA17 LYS 9 H 0.05 0.16 0.17 -0.55 8.42 8.24 2ofnA17 LYS 9 HA -0.00 0.28 0.96 -0.75 4.32 4.80 2ofnA17 LYS 9 HB2 0.02 -0.01 -0.03 -0.04 1.87 1.80 2ofnA17 LYS 9 HB3 -0.00 -0.03 -0.08 -0.04 1.79 1.64 2ofnA17 LYS 9 HG2 0.01 -0.01 -0.12 -0.04 1.46 1.31 2ofnA17 LYS 9 HG3 0.03 0.04 -0.25 -0.04 1.46 1.23 2ofnA17 LYS 9 HD2 0.07 -0.10 0.04 -0.04 1.69 1.66 2ofnA17 LYS 9 HD3 0.03 -0.00 -0.01 -0.04 1.68 1.66 2ofnA17 LYS 9 HE2 0.05 -0.02 -0.08 -0.04 2.99 2.90 2ofnA17 LYS 9 HE3 0.14 0.06 -0.12 -0.04 2.99 3.02 2ofnA17 VAL 10 H -0.01 0.46 0.27 -0.55 8.24 8.41 2ofnA17 VAL 10 HA 0.01 0.17 0.84 -0.75 4.13 4.39 2ofnA17 VAL 10 HB -0.01 -0.08 0.27 -0.04 2.12 2.26 2ofnA17 VAL 10 HG13 -0.00 0.00 -0.13 -0.04 0.97 0.80 2ofnA17 VAL 10 HG23 -0.00 0.07 -0.02 -0.04 0.95 0.96 2ofnA17 GLU 11 H 0.01 0.26 0.08 -0.55 8.60 8.40 2ofnA17 GLU 11 HA 0.02 0.00 0.41 -0.75 4.29 3.97 2ofnA17 GLU 11 HB2 0.01 0.04 0.17 -0.04 2.09 2.27 2ofnA17 GLU 11 HB3 0.01 0.03 0.02 -0.04 1.99 2.00 2ofnA17 GLU 11 HG2 0.01 -0.01 -0.05 -0.04 2.34 2.24 2ofnA17 GLU 11 HG3 0.01 0.01 -0.10 -0.04 2.34 2.22 2ofnA17 LEU 12 H 0.02 0.17 0.05 -0.55 8.37 8.08 2ofnA17 LEU 12 HA 0.01 -0.14 0.25 -0.75 4.35 3.73 2ofnA17 LEU 12 HB2 0.02 0.14 -0.07 -0.04 1.64 1.69 2ofnA17 LEU 12 HB3 0.02 0.04 0.08 -0.04 1.64 1.73 2ofnA17 LEU 12 HG 0.04 -0.09 -0.14 -0.04 1.64 1.41 2ofnA17 LEU 12 HD13 0.03 0.01 -0.04 -0.04 0.93 0.89 2ofnA17 LEU 12 HD23 0.10 -0.02 -0.08 -0.04 0.89 0.85 2ofnA17 THR 13 H -0.01 0.05 0.05 -0.55 8.28 7.82 2ofnA17 THR 13 HA -0.00 0.30 0.58 -0.75 4.39 4.51 2ofnA17 THR 13 HB -0.01 0.07 -0.04 -0.04 4.32 4.30 2ofnA17 THR 13 HG23 -0.02 -0.04 -0.00 -0.04 1.22 1.11 2ofnA17 ALA 14 H -0.00 0.22 0.15 -0.55 8.40 8.23 2ofnA17 ALA 14 HA -0.01 0.15 0.30 -0.75 4.34 4.04 2ofnA17 ALA 14 HB3 -0.00 0.04 0.11 -0.04 1.41 1.52 2ofnA17 ASP 15 H -0.01 -0.02 -0.52 -0.55 8.40 7.30 2ofnA17 ASP 15 HA -0.01 0.20 0.48 -0.75 4.63 4.55 2ofnA17 ASP 15 HB2 -0.02 -0.12 -0.03 -0.04 2.71 2.50 2ofnA17 ASP 15 HB3 -0.01 0.11 0.11 -0.04 2.70 2.87 2ofnA17 GLY 16 H -0.02 0.13 -0.60 -0.55 8.43 7.39 2ofnA17 GLY 16 HA2 -0.03 0.06 0.20 -0.51 4.01 3.73 2ofnA17 GLY 16 HA3 -0.05 0.20 0.83 -0.51 4.01 4.49 2ofnA17 GLY 17 H -0.04 0.15 0.02 -0.55 8.43 8.02 2ofnA17 GLY 17 HA2 -0.02 -0.13 0.31 -0.51 4.01 3.67 2ofnA17 GLY 17 HA3 -0.02 0.13 0.31 -0.51 4.01 3.92 2ofnA17 VAL 18 H -0.07 0.08 0.09 -0.55 8.24 7.79 2ofnA17 VAL 18 HA -0.11 0.17 0.78 -0.75 4.13 4.22 2ofnA17 VAL 18 HB -0.18 -0.05 -0.10 -0.04 2.12 1.75 2ofnA17 VAL 18 HG13 -0.13 0.03 -0.10 -0.04 0.97 0.73 2ofnA17 VAL 18 HG23 -0.80 0.07 -0.31 -0.04 0.95 -0.13 2ofnA17 ILE 19 H 0.12 0.17 0.19 -0.55 8.25 8.18 2ofnA17 ILE 19 HA 0.01 0.36 0.74 -0.75 4.18 4.54 2ofnA17 ILE 19 HB 0.03 0.02 0.26 -0.04 1.89 2.15 2ofnA17 ILE 19 HG12 0.13 -0.05 0.10 -0.04 1.49 1.64 2ofnA17 ILE 19 HG13 0.03 0.02 0.03 -0.04 1.21 1.25 2ofnA17 ILE 19 HG23 -0.00 0.01 -0.15 -0.04 0.93 0.74 2ofnA17 ILE 19 HD13 0.03 0.03 -0.03 -0.04 0.88 0.87 2ofnA17 LYS 20 H -0.02 0.29 0.39 -0.55 8.42 8.52 2ofnA17 LYS 20 HA -0.05 0.07 1.12 -0.75 4.32 4.71 2ofnA17 LYS 20 HB2 -0.03 0.13 0.02 -0.04 1.87 1.94 2ofnA17 LYS 20 HB3 -0.03 -0.03 -0.11 -0.04 1.79 1.57 2ofnA17 LYS 20 HG2 -0.02 0.05 0.08 -0.04 1.46 1.53 2ofnA17 LYS 20 HG3 -0.02 -0.04 -0.00 -0.04 1.46 1.35 2ofnA17 LYS 20 HD2 -0.02 0.05 -0.10 -0.04 1.69 1.59 2ofnA17 LYS 20 HD3 -0.02 0.01 -0.21 -0.04 1.68 1.42 2ofnA17 LYS 20 HE2 -0.02 -0.11 -0.03 -0.04 2.99 2.80 2ofnA17 LYS 20 HE3 -0.01 -0.05 -0.01 -0.04 2.99 2.87 2ofnA17 THR 21 H -0.09 0.82 0.36 -0.55 8.28 8.82 2ofnA17 THR 21 HA -0.10 0.24 1.02 -0.75 4.39 4.80 2ofnA17 THR 21 HB -0.30 -0.06 0.05 -0.04 4.32 3.96 2ofnA17 THR 21 HG23 -0.61 0.05 -0.22 -0.04 1.22 0.39 2ofnA17 ILE 22 H -0.07 0.36 0.21 -0.55 8.25 8.20 2ofnA17 ILE 22 HA -0.05 0.02 0.57 -0.75 4.18 3.97 2ofnA17 ILE 22 HB -0.00 0.01 0.06 -0.04 1.89 1.92 2ofnA17 ILE 22 HG12 0.02 -0.00 -0.10 -0.04 1.49 1.37 2ofnA17 ILE 22 HG13 0.03 0.04 -0.48 -0.04 1.21 0.76 2ofnA17 ILE 22 HG23 0.05 0.05 0.17 -0.04 0.93 1.16 2ofnA17 ILE 22 HD13 -0.00 -0.02 -0.16 -0.04 0.88 0.67 2ofnA17 LEU 23 H -0.06 0.12 0.36 -0.55 8.37 8.25 2ofnA17 LEU 23 HA 0.01 0.16 0.89 -0.75 4.35 4.66 2ofnA17 LEU 23 HB2 -0.05 -0.03 0.36 -0.04 1.64 1.87 2ofnA17 LEU 23 HB3 0.00 0.06 0.05 -0.04 1.64 1.70 2ofnA17 LEU 23 HG -0.07 -0.03 -0.05 -0.04 1.64 1.44 2ofnA17 LEU 23 HD13 0.09 0.01 0.02 -0.04 0.93 1.01 2ofnA17 LEU 23 HD23 -0.45 0.00 -0.21 -0.04 0.89 0.19 2ofnA17 LYS 24 H -0.00 0.48 0.40 -0.55 8.42 8.75 2ofnA17 LYS 24 HA 0.03 0.19 1.01 -0.75 4.32 4.80 2ofnA17 LYS 24 HB2 0.02 0.01 0.04 -0.04 1.87 1.90 2ofnA17 LYS 24 HB3 0.01 -0.17 0.26 -0.04 1.79 1.84 2ofnA17 LYS 24 HG2 0.01 0.05 -0.17 -0.04 1.46 1.32 2ofnA17 LYS 24 HG3 0.02 0.01 0.07 -0.04 1.46 1.51 2ofnA17 LYS 24 HD2 0.00 -0.01 0.08 -0.04 1.69 1.73 2ofnA17 LYS 24 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 2ofnA17 LYS 24 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 2ofnA17 LYS 24 HE3 0.01 -0.05 -0.00 -0.04 2.99 2.90 2ofnA17 LYS 25 H 0.02 0.22 0.13 -0.55 8.42 8.23 2ofnA17 LYS 25 HA 0.01 0.11 0.94 -0.75 4.32 4.63 2ofnA17 LYS 25 HB2 0.01 0.11 0.01 -0.04 1.87 1.96 2ofnA17 LYS 25 HB3 0.02 -0.02 -0.04 -0.04 1.79 1.71 2ofnA17 LYS 25 HG2 0.02 -0.05 0.14 -0.04 1.46 1.54 2ofnA17 LYS 25 HG3 0.02 0.02 0.04 -0.04 1.46 1.50 2ofnA17 LYS 25 HD2 0.02 0.02 -0.02 -0.04 1.69 1.67 2ofnA17 LYS 25 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.63 2ofnA17 LYS 25 HE2 0.02 0.01 0.02 -0.04 2.99 3.00 2ofnA17 LYS 25 HE3 0.02 -0.00 0.00 -0.04 2.99 2.97 2ofnA17 GLY 26 H 0.00 0.11 0.11 -0.55 8.43 8.11 2ofnA17 GLY 26 HA2 0.01 0.16 0.62 -0.51 4.01 4.28 2ofnA17 GLY 26 HA3 0.00 -0.02 0.21 -0.51 4.01 3.69 2ofnA17 ASP 27 H 0.01 0.09 0.13 -0.55 8.40 8.08 2ofnA17 ASP 27 HA 0.01 0.12 0.41 -0.75 4.63 4.41 2ofnA17 ASP 27 HB2 0.01 -0.13 0.20 -0.04 2.71 2.76 2ofnA17 ASP 27 HB3 0.01 0.02 0.06 -0.04 2.70 2.75 2ofnA17 GLU 28 H 0.01 0.09 0.10 -0.55 8.60 8.26 2ofnA17 GLU 28 HA 0.01 0.30 0.80 -0.75 4.29 4.64 2ofnA17 GLU 28 HB2 0.01 -0.10 0.15 -0.04 2.09 2.11 2ofnA17 GLU 28 HB3 0.01 0.09 -0.15 -0.04 1.99 1.89 2ofnA17 GLU 28 HG2 0.01 0.05 -0.03 -0.04 2.34 2.34 2ofnA17 GLU 28 HG3 0.02 0.01 -0.20 -0.04 2.34 2.13 2ofnA17 GLY 29 H 0.02 0.13 0.08 -0.55 8.43 8.11 2ofnA17 GLY 29 HA2 0.04 0.03 0.40 -0.51 4.01 3.97 2ofnA17 GLY 29 HA3 0.03 0.22 0.40 -0.51 4.01 4.16 2ofnA17 GLU 30 H 0.03 0.10 0.12 -0.55 8.60 8.30 2ofnA17 GLU 30 HA 0.02 0.16 0.38 -0.75 4.29 4.11 2ofnA17 GLU 30 HB2 0.02 -0.01 0.13 -0.04 2.09 2.18 2ofnA17 GLU 30 HB3 0.02 -0.03 0.11 -0.04 1.99 2.05 2ofnA17 GLU 30 HG2 0.01 0.01 -0.01 -0.04 2.34 2.31 2ofnA17 GLU 30 HG3 0.01 0.05 -0.13 -0.04 2.34 2.23 2ofnA17 GLU 31 H 0.03 0.02 -0.14 -0.55 8.60 7.97 2ofnA17 GLU 31 HA 0.02 0.27 0.83 -0.75 4.29 4.66 2ofnA17 GLU 31 HB2 0.01 -0.03 0.05 -0.04 2.09 2.09 2ofnA17 GLU 31 HB3 -0.00 0.05 0.17 -0.04 1.99 2.17 2ofnA17 GLU 31 HG2 0.00 0.09 -0.08 -0.04 2.34 2.31 2ofnA17 GLU 31 HG3 0.01 -0.13 -0.19 -0.04 2.34 2.00 2ofnA17 ASN 32 H 0.08 0.28 -0.82 -0.55 8.53 7.53 2ofnA17 ASN 32 HA 0.33 0.20 0.76 -0.75 4.76 5.30 2ofnA17 ASN 32 HB2 0.11 -0.18 0.03 -0.04 2.88 2.80 2ofnA17 ASN 32 HB3 0.19 -0.06 0.20 -0.04 2.79 3.07 2ofnA17 ASN 32 HD21 0.09 0.54 -0.15 -0.04 7.03 7.48 2ofnA17 ASN 32 HD22 0.08 -0.00 -0.02 -0.04 7.74 7.75 2ofnA17 ILE 33 H 0.27 0.19 -0.11 -0.55 8.25 8.06 2ofnA17 ILE 33 HA 0.09 0.30 0.89 -0.75 4.18 4.71 2ofnA17 ILE 33 HB 0.08 -0.08 -0.03 -0.04 1.89 1.82 2ofnA17 ILE 33 HG12 0.07 -0.15 -0.48 -0.04 1.49 0.89 2ofnA17 ILE 33 HG13 0.04 -0.03 -0.09 -0.04 1.21 1.09 2ofnA17 ILE 33 HG23 0.05 0.00 -0.22 -0.04 0.93 0.72 2ofnA17 ILE 33 HD13 0.03 0.05 -0.04 -0.04 0.88 0.88 2ofnA17 PRO 34 HA 0.16 -0.00 0.54 -0.51 4.44 4.63 2ofnA17 PRO 34 HB2 -0.02 -0.08 0.05 -0.04 2.28 2.20 2ofnA17 PRO 34 HB3 -0.09 -0.04 0.01 -0.04 2.02 1.86 2ofnA17 PRO 34 HG2 -0.06 -0.16 0.02 -0.04 2.03 1.78 2ofnA17 PRO 34 HG3 -0.21 0.14 0.08 -0.04 2.03 2.00 2ofnA17 PRO 34 HD2 0.01 0.18 0.13 -0.04 3.68 3.96 2ofnA17 PRO 34 HD3 -0.03 0.23 0.19 -0.04 3.65 4.00 2ofnA17 LYS 35 H 0.09 0.17 0.16 -0.55 8.42 8.28 2ofnA17 LYS 35 HA 0.04 0.22 0.95 -0.75 4.32 4.77 2ofnA17 LYS 35 HB2 0.05 -0.05 0.02 -0.04 1.87 1.85 2ofnA17 LYS 35 HB3 0.03 0.06 -0.00 -0.04 1.79 1.84 2ofnA17 LYS 35 HG2 0.05 0.01 -0.56 -0.04 1.46 0.92 2ofnA17 LYS 35 HG3 0.04 -0.01 -0.10 -0.04 1.46 1.34 2ofnA17 LYS 35 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 2ofnA17 LYS 35 HD3 0.03 0.07 0.01 -0.04 1.68 1.75 2ofnA17 LYS 35 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 2ofnA17 LYS 35 HE3 0.03 0.05 -0.11 -0.04 2.99 2.91 2ofnA17 LYS 36 H 0.03 0.17 0.13 -0.55 8.42 8.20 2ofnA17 LYS 36 HA 0.05 0.02 0.43 -0.75 4.32 4.05 2ofnA17 LYS 36 HB2 0.04 0.02 0.12 -0.04 1.87 2.00 2ofnA17 LYS 36 HB3 0.04 0.02 0.14 -0.04 1.79 1.94 2ofnA17 LYS 36 HG2 0.06 -0.02 -0.01 -0.04 1.46 1.45 2ofnA17 LYS 36 HG3 0.04 -0.00 0.00 -0.04 1.46 1.46 2ofnA17 LYS 36 HD2 0.06 0.08 -0.63 -0.04 1.69 1.15 2ofnA17 LYS 36 HD3 0.05 0.00 -0.08 -0.04 1.68 1.61 2ofnA17 LYS 36 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 2ofnA17 LYS 36 HE3 0.03 0.01 -0.06 -0.04 2.99 2.92 2ofnA17 GLY 37 H 0.09 0.24 0.19 -0.55 8.43 8.41 2ofnA17 GLY 37 HA2 0.12 0.02 0.37 -0.51 4.01 4.01 2ofnA17 GLY 37 HA3 0.07 0.17 0.81 -0.51 4.01 4.55 2ofnA17 ASN 38 H 0.05 0.44 -0.22 -0.55 8.53 8.25 2ofnA17 ASN 38 HA 0.05 0.04 0.70 -0.75 4.76 4.80 2ofnA17 ASN 38 HB2 0.05 0.10 0.17 -0.04 2.88 3.16 2ofnA17 ASN 38 HB3 0.04 0.14 -0.02 -0.04 2.79 2.91 2ofnA17 ASN 38 HD21 0.07 -0.04 0.09 -0.04 7.03 7.11 2ofnA17 ASN 38 HD22 0.02 -0.01 0.04 -0.04 7.74 7.75 2ofnA17 GLU 39 H 0.05 0.24 0.20 -0.55 8.60 8.54 2ofnA17 GLU 39 HA 0.26 0.08 0.56 -0.75 4.29 4.43 2ofnA17 GLU 39 HB2 0.09 0.02 0.13 -0.04 2.09 2.30 2ofnA17 GLU 39 HB3 0.04 -0.04 0.22 -0.04 1.99 2.16 2ofnA17 GLU 39 HG2 0.04 -0.02 -0.01 -0.04 2.34 2.31 2ofnA17 GLU 39 HG3 0.08 0.03 -0.16 -0.04 2.34 2.24 2ofnA17 VAL 40 H -0.44 0.19 0.33 -0.55 8.24 7.77 2ofnA17 VAL 40 HA 0.02 0.16 1.04 -0.75 4.13 4.60 2ofnA17 VAL 40 HB -0.11 0.05 0.04 -0.04 2.12 2.06 2ofnA17 VAL 40 HG13 0.02 0.05 -0.18 -0.04 0.97 0.82 2ofnA17 VAL 40 HG23 -0.29 0.03 0.03 -0.04 0.95 0.67 2ofnA17 THR 41 H -0.07 0.72 0.31 -0.55 8.28 8.68 2ofnA17 THR 41 HA -0.21 0.14 0.79 -0.75 4.39 4.36 2ofnA17 THR 41 HB -0.11 -0.05 0.18 -0.04 4.32 4.30 2ofnA17 THR 41 HG23 -0.23 -0.00 -0.09 -0.04 1.22 0.86 2ofnA17 VAL 42 H -0.41 0.27 0.18 -0.55 8.24 7.73 2ofnA17 VAL 42 HA -0.26 0.35 1.21 -0.75 4.13 4.67 2ofnA17 VAL 42 HB -0.27 0.02 -0.06 -0.04 2.12 1.78 2ofnA17 VAL 42 HG13 -0.21 -0.04 -0.21 -0.04 0.97 0.47 2ofnA17 VAL 42 HG23 -1.01 0.01 -0.08 -0.04 0.95 -0.17 2ofnA17 HIS 43 H -0.08 0.53 0.39 -0.55 8.41 8.69 2ofnA17 HIS 43 HA -0.08 0.28 0.95 -0.75 4.63 5.02 2ofnA17 HIS 43 HB2 -0.03 -0.05 0.12 -0.04 3.26 3.27 2ofnA17 HIS 43 HB3 -0.04 0.03 -0.02 -0.04 3.20 3.13 2ofnA17 HIS 43 HD2 -0.08 0.10 -0.23 -0.04 6.97 6.71 2ofnA17 HIS 43 HE1 -0.04 -0.01 -0.06 -0.04 7.75 7.60 2ofnA17 TYR 44 H 0.01 0.36 0.22 -0.55 8.29 8.33 2ofnA17 TYR 44 HA 0.19 0.54 0.93 -0.75 4.56 5.46 2ofnA17 TYR 44 HB2 0.19 -0.09 -0.03 -0.04 3.06 3.09 2ofnA17 TYR 44 HB3 0.41 -0.00 -0.16 -0.04 2.98 3.18 2ofnA17 TYR 44 HD2 -0.12 0.00 -0.14 -0.04 7.15 6.86 2ofnA17 TYR 44 HE2 0.08 -0.05 -0.14 -0.04 6.85 6.71 2ofnA17 VAL 45 H 0.30 0.51 0.31 -0.55 8.24 8.82 2ofnA17 VAL 45 HA 0.38 -0.00 0.48 -0.75 4.13 4.24 2ofnA17 VAL 45 HB 0.05 0.16 -0.04 -0.04 2.12 2.25 2ofnA17 VAL 45 HG13 0.06 0.01 -0.11 -0.04 0.97 0.90 2ofnA17 VAL 45 HG23 0.17 0.01 0.07 -0.04 0.95 1.15 2ofnA17 GLY 46 H 0.00 0.14 0.15 -0.55 8.43 8.18 2ofnA17 GLY 46 HA2 -0.11 0.09 0.45 -0.51 4.01 3.93 2ofnA17 GLY 46 HA3 -0.11 0.38 0.70 -0.51 4.01 4.46 2ofnA17 LYS 47 H -0.43 0.51 0.38 -0.55 8.42 8.33 2ofnA17 LYS 47 HA -0.86 0.08 0.67 -0.75 4.32 3.46 2ofnA17 LYS 47 HB2 -0.11 0.21 -0.24 -0.04 1.87 1.69 2ofnA17 LYS 47 HB3 -0.21 0.04 -0.17 -0.04 1.79 1.41 2ofnA17 LYS 47 HG2 -0.15 -0.05 -0.13 -0.04 1.46 1.09 2ofnA17 LYS 47 HG3 -0.11 -0.05 -0.44 -0.04 1.46 0.81 2ofnA17 LYS 47 HD2 -0.04 0.03 -0.33 -0.04 1.69 1.31 2ofnA17 LYS 47 HD3 -0.06 0.02 -0.18 -0.04 1.68 1.43 2ofnA17 LYS 47 HE2 -0.04 -0.03 -0.13 -0.04 2.99 2.75 2ofnA17 LYS 47 HE3 -0.04 -0.01 -0.18 -0.04 2.99 2.72 2ofnA17 LEU 48 H 0.01 0.91 0.30 -0.55 8.37 9.05 2ofnA17 LEU 48 HA 0.00 0.07 0.88 -0.75 4.35 4.55 2ofnA17 LEU 48 HB2 0.19 0.07 0.14 -0.04 1.64 2.00 2ofnA17 LEU 48 HB3 0.08 -0.08 0.31 -0.04 1.64 1.90 2ofnA17 LEU 48 HG 0.03 -0.25 -0.09 -0.04 1.64 1.29 2ofnA17 LEU 48 HD13 0.05 0.08 0.02 -0.04 0.93 1.03 2ofnA17 LEU 48 HD23 0.06 0.03 0.00 -0.04 0.89 0.94 2ofnA17 GLU 49 H -0.08 0.20 0.38 -0.55 8.60 8.55 2ofnA17 GLU 49 HA -0.05 0.09 0.30 -0.75 4.29 3.88 2ofnA17 GLU 49 HB2 -0.09 -0.05 -0.18 -0.04 2.09 1.73 2ofnA17 GLU 49 HB3 -0.07 0.10 -0.24 -0.04 1.99 1.74 2ofnA17 GLU 49 HG2 -0.05 -0.03 -0.17 -0.04 2.34 2.05 2ofnA17 GLU 49 HG3 -0.03 0.05 -0.12 -0.04 2.34 2.19 2ofnA17 SER 50 H -0.02 0.31 -0.07 -0.55 8.46 8.13 2ofnA17 SER 50 HA -0.01 0.05 0.25 -0.75 4.49 4.01 2ofnA17 SER 50 HB2 -0.01 -0.09 0.19 -0.04 3.95 4.00 2ofnA17 SER 50 HB3 0.01 0.00 0.01 -0.04 3.93 3.92 2ofnA17 THR 51 H 0.00 -0.03 -0.47 -0.55 8.28 7.23 2ofnA17 THR 51 HA 0.00 0.24 0.87 -0.75 4.39 4.75 2ofnA17 THR 51 HB 0.01 0.01 -0.21 -0.04 4.32 4.10 2ofnA17 THR 51 HG23 0.03 -0.03 -0.09 -0.04 1.22 1.09 2ofnA17 GLY 52 H 0.00 0.30 0.18 -0.55 8.43 8.36 2ofnA17 GLY 52 HA2 -0.01 0.00 0.25 -0.51 4.01 3.75 2ofnA17 GLY 52 HA3 0.00 0.20 0.81 -0.51 4.01 4.52 2ofnA17 LYS 53 H 0.03 0.08 0.19 -0.55 8.42 8.16 2ofnA17 LYS 53 HA 0.04 0.22 0.91 -0.75 4.32 4.73 2ofnA17 LYS 53 HB2 0.08 -0.12 0.15 -0.04 1.87 1.94 2ofnA17 LYS 53 HB3 0.09 0.12 0.01 -0.04 1.79 1.96 2ofnA17 LYS 53 HG2 0.04 -0.04 -0.23 -0.04 1.46 1.19 2ofnA17 LYS 53 HG3 0.05 0.00 -0.04 -0.04 1.46 1.43 2ofnA17 LYS 53 HD2 0.04 0.01 0.01 -0.04 1.69 1.71 2ofnA17 LYS 53 HD3 0.03 0.10 -0.04 -0.04 1.68 1.72 2ofnA17 LYS 53 HE2 0.02 0.03 -0.11 -0.04 2.99 2.90 2ofnA17 LYS 53 HE3 0.03 -0.02 -0.04 -0.04 2.99 2.91 2ofnA17 VAL 54 H 0.04 0.20 0.15 -0.55 8.24 8.09 2ofnA17 VAL 54 HA -0.05 0.03 0.67 -0.75 4.13 4.03 2ofnA17 VAL 54 HB 0.00 0.02 0.05 -0.04 2.12 2.15 2ofnA17 VAL 54 HG13 0.05 0.01 -0.11 -0.04 0.97 0.88 2ofnA17 VAL 54 HG23 -0.00 0.04 0.06 -0.04 0.95 1.00 2ofnA17 PHE 55 H 0.03 0.39 0.32 -0.55 8.34 8.53 2ofnA17 PHE 55 HA 0.06 -0.00 0.52 -0.75 4.62 4.45 2ofnA17 PHE 55 HB2 0.08 0.10 0.23 -0.04 3.15 3.52 2ofnA17 PHE 55 HB3 0.08 -0.07 0.01 -0.04 3.06 3.04 2ofnA17 PHE 55 HD2 0.13 0.05 -0.10 -0.04 7.28 7.32 2ofnA17 PHE 55 HE2 0.42 0.02 -0.13 -0.04 7.38 7.65 2ofnA17 PHE 55 HZ 0.36 0.00 -0.17 -0.04 7.32 7.47 2ofnA17 ASP 56 H 0.14 0.17 0.02 -0.55 8.40 8.19 2ofnA17 ASP 56 HA 0.07 0.05 0.21 -0.75 4.63 4.21 2ofnA17 ASP 56 HB2 0.06 0.17 0.10 -0.04 2.71 3.01 2ofnA17 ASP 56 HB3 0.05 -0.01 0.12 -0.04 2.70 2.83 2ofnA17 SER 57 H 0.02 0.11 0.10 -0.55 8.46 8.15 2ofnA17 SER 57 HA -0.04 0.33 0.98 -0.75 4.49 5.01 2ofnA17 SER 57 HB2 -0.03 0.07 -0.02 -0.04 3.95 3.94 2ofnA17 SER 57 HB3 -0.02 -0.12 0.07 -0.04 3.93 3.82 2ofnA17 SER 58 H -0.19 0.23 0.16 -0.55 8.46 8.12 2ofnA17 SER 58 HA -0.18 0.13 0.25 -0.75 4.49 3.93 2ofnA17 SER 58 HB2 -1.00 -0.02 0.12 -0.04 3.95 3.01 2ofnA17 SER 58 HB3 -0.46 0.08 0.06 -0.04 3.93 3.57 2ofnA17 PHE 59 H -0.29 0.02 -0.18 -0.55 8.34 7.34 2ofnA17 PHE 59 HA -0.01 0.20 0.60 -0.75 4.62 4.65 2ofnA17 PHE 59 HB2 -0.04 -0.02 0.03 -0.04 3.15 3.07 2ofnA17 PHE 59 HB3 -0.03 0.09 0.05 -0.04 3.06 3.13 2ofnA17 PHE 59 HD2 -0.03 0.04 0.01 -0.04 7.28 7.26 2ofnA17 PHE 59 HE2 -0.02 0.04 0.01 -0.04 7.38 7.36 2ofnA17 PHE 59 HZ -0.02 0.03 0.01 -0.04 7.32 7.29 2ofnA17 ASP 60 H 0.05 -0.09 -0.26 -0.55 8.40 7.56 2ofnA17 ASP 60 HA 0.04 0.14 0.27 -0.75 4.63 4.32 2ofnA17 ASP 60 HB2 -0.04 0.00 0.04 -0.04 2.71 2.67 2ofnA17 ASP 60 HB3 -0.00 -0.15 0.13 -0.04 2.70 2.64 2ofnA17 ARG 61 H 0.01 0.61 -0.03 -0.55 8.46 8.49 2ofnA17 ARG 61 HA 0.02 0.06 0.27 -0.75 4.34 3.94 2ofnA17 ARG 61 HB2 0.01 0.03 0.01 -0.04 1.90 1.91 2ofnA17 ARG 61 HB3 0.01 -0.14 0.02 -0.04 1.80 1.65 2ofnA17 ARG 61 HG2 -0.03 0.15 -0.19 -0.04 1.67 1.56 2ofnA17 ARG 61 HG3 -0.02 0.12 -0.25 -0.04 1.67 1.48 2ofnA17 ARG 61 HD2 -0.04 -0.02 -0.12 -0.04 3.22 3.00 2ofnA17 ARG 61 HD3 -0.01 0.02 -0.13 -0.04 3.22 3.06 2ofnA17 ASN 62 H 0.02 0.02 -0.88 -0.55 8.53 7.14 2ofnA17 ASN 62 HA 0.01 0.04 0.46 -0.75 4.76 4.52 2ofnA17 ASN 62 HB2 0.02 0.13 0.14 -0.04 2.88 3.13 2ofnA17 ASN 62 HB3 0.07 0.05 0.19 -0.04 2.79 3.06 2ofnA17 ASN 62 HD21 0.03 -0.05 -0.00 -0.04 7.03 6.97 2ofnA17 ASN 62 HD22 0.01 -0.01 0.02 -0.04 7.74 7.72 2ofnA17 VAL 63 H 0.06 0.42 -0.02 -0.55 8.24 8.15 2ofnA17 VAL 63 HA 0.03 0.19 0.76 -0.75 4.13 4.35 2ofnA17 VAL 63 HB 0.08 -0.08 0.09 -0.04 2.12 2.16 2ofnA17 VAL 63 HG13 0.09 0.00 -0.13 -0.04 0.97 0.89 2ofnA17 VAL 63 HG23 0.04 -0.02 -0.18 -0.04 0.95 0.76 2ofnA17 PRO 64 HA -0.03 -0.03 0.61 -0.51 4.44 4.47 2ofnA17 PRO 64 HB2 -0.02 -0.02 0.00 -0.04 2.28 2.20 2ofnA17 PRO 64 HB3 -0.09 0.04 0.13 -0.04 2.02 2.06 2ofnA17 PRO 64 HG2 -0.12 -0.00 0.04 -0.04 2.03 1.90 2ofnA17 PRO 64 HG3 -0.03 0.06 0.05 -0.04 2.03 2.06 2ofnA17 PRO 64 HD2 -0.03 0.07 0.16 -0.04 3.68 3.84 2ofnA17 PRO 64 HD3 -0.01 0.26 -0.13 -0.04 3.65 3.73 2ofnA17 PHE 65 H -0.07 0.05 0.24 -0.55 8.34 8.00 2ofnA17 PHE 65 HA 0.03 0.16 0.49 -0.75 4.62 4.55 2ofnA17 PHE 65 HB2 0.02 0.04 0.08 -0.04 3.15 3.25 2ofnA17 PHE 65 HB3 0.18 -0.08 0.06 -0.04 3.06 3.17 2ofnA17 PHE 65 HD2 0.11 -0.03 -0.07 -0.04 7.28 7.24 2ofnA17 PHE 65 HE2 0.00 -0.06 0.01 -0.04 7.38 7.30 2ofnA17 PHE 65 HZ -0.01 -0.04 0.04 -0.04 7.32 7.27 2ofnA17 LYS 66 H -0.89 0.15 0.21 -0.55 8.42 7.33 2ofnA17 LYS 66 HA -0.25 0.40 1.10 -0.75 4.32 4.81 2ofnA17 LYS 66 HB2 -0.38 -0.01 0.10 -0.04 1.87 1.54 2ofnA17 LYS 66 HB3 -0.35 0.01 0.00 -0.04 1.79 1.41 2ofnA17 LYS 66 HG2 -0.26 0.01 0.00 -0.04 1.46 1.17 2ofnA17 LYS 66 HG3 -0.58 -0.07 0.12 -0.04 1.46 0.88 2ofnA17 LYS 66 HD2 -0.26 0.02 -0.57 -0.04 1.69 0.84 2ofnA17 LYS 66 HD3 -0.20 0.01 -0.06 -0.04 1.68 1.40 2ofnA17 LYS 66 HE2 -0.23 -0.05 -0.07 -0.04 2.99 2.59 2ofnA17 LYS 66 HE3 -0.06 0.01 -0.12 -0.04 2.99 2.77 2ofnA17 PHE 67 H -0.53 0.33 0.21 -0.55 8.34 7.80 2ofnA17 PHE 67 HA -0.18 0.22 0.95 -0.75 4.62 4.85 2ofnA17 PHE 67 HB2 -0.19 -0.03 0.01 -0.04 3.15 2.90 2ofnA17 PHE 67 HB3 -0.17 0.02 -0.16 -0.04 3.06 2.71 2ofnA17 PHE 67 HD2 -0.20 0.09 -0.40 -0.04 7.28 6.73 2ofnA17 PHE 67 HE2 -0.03 -0.01 -0.22 -0.04 7.38 7.09 2ofnA17 PHE 67 HZ 0.19 -0.01 -0.15 -0.04 7.32 7.31 2ofnA17 HIS 68 H 0.19 0.11 0.10 -0.55 8.41 8.27 2ofnA17 HIS 68 HA -0.02 0.23 0.73 -0.75 4.63 4.82 2ofnA17 HIS 68 HB2 -0.01 0.01 0.05 -0.04 3.26 3.26 2ofnA17 HIS 68 HB3 0.03 -0.05 -0.08 -0.04 3.20 3.05 2ofnA17 HIS 68 HD2 -0.02 0.05 0.06 -0.04 6.97 7.01 2ofnA17 HIS 68 HE1 0.03 -0.02 -0.11 -0.04 7.75 7.60 2ofnA17 LEU 69 H -0.33 0.19 0.09 -0.55 8.37 7.78 2ofnA17 LEU 69 HA 0.14 -0.02 0.52 -0.75 4.35 4.23 2ofnA17 LEU 69 HB2 -0.01 0.03 -0.04 -0.04 1.64 1.58 2ofnA17 LEU 69 HB3 -0.11 0.11 0.09 -0.04 1.64 1.69 2ofnA17 LEU 69 HG 0.05 -0.05 -0.28 -0.04 1.64 1.31 2ofnA17 LEU 69 HD13 0.09 -0.05 -0.06 -0.04 0.93 0.86 2ofnA17 LEU 69 HD23 0.02 0.06 -0.40 -0.04 0.89 0.53 2ofnA17 GLU 70 H 0.11 0.07 0.09 -0.55 8.60 8.32 2ofnA17 GLU 70 HA 0.09 -0.04 0.41 -0.75 4.29 4.00 2ofnA17 GLU 70 HB2 0.11 0.02 -0.08 -0.04 2.09 2.10 2ofnA17 GLU 70 HB3 0.09 0.05 0.22 -0.04 1.99 2.31 2ofnA17 GLU 70 HG2 0.06 0.02 0.02 -0.04 2.34 2.40 2ofnA17 GLU 70 HG3 0.06 0.03 0.06 -0.04 2.34 2.45 2ofnA17 GLN 71 H 0.07 -0.05 0.14 -0.55 8.47 8.09 2ofnA17 GLN 71 HA 0.04 0.32 0.81 -0.75 4.36 4.77 2ofnA17 GLN 71 HB2 0.16 0.11 -0.16 -0.04 2.15 2.22 2ofnA17 GLN 71 HB3 0.03 -0.10 0.08 -0.04 2.02 1.99 2ofnA17 GLN 71 HG2 -0.00 -0.08 0.03 -0.04 2.40 2.31 2ofnA17 GLN 71 HG3 0.02 0.10 0.13 -0.04 2.39 2.60 2ofnA17 GLN 71 HE21 -0.06 -0.09 0.00 -0.04 6.97 6.78 2ofnA17 GLN 71 HE22 0.13 0.07 0.09 -0.04 7.69 7.93 2ofnA17 GLY 72 H 0.05 0.00 0.10 -0.55 8.43 8.04 2ofnA17 GLY 72 HA2 0.07 0.09 0.33 -0.51 4.01 3.99 2ofnA17 GLY 72 HA3 0.04 0.23 0.65 -0.51 4.01 4.42 2ofnA17 GLU 73 H -0.05 0.04 -0.64 -0.55 8.60 7.41 2ofnA17 GLU 73 HA -0.23 0.21 0.62 -0.75 4.29 4.13 2ofnA17 GLU 73 HB2 -0.31 -0.04 -0.05 -0.04 2.09 1.65 2ofnA17 GLU 73 HB3 -0.38 0.01 0.05 -0.04 1.99 1.62 2ofnA17 GLU 73 HG2 -0.08 0.07 -0.07 -0.04 2.34 2.22 2ofnA17 GLU 73 HG3 -0.10 0.02 -0.02 -0.04 2.34 2.20 2ofnA17 VAL 74 H -0.07 -0.07 -0.11 -0.55 8.24 7.45 2ofnA17 VAL 74 HA -0.06 0.16 0.88 -0.75 4.13 4.36 2ofnA17 VAL 74 HB 0.19 -0.13 -0.10 -0.04 2.12 2.03 2ofnA17 VAL 74 HG13 -1.17 0.03 -0.17 -0.04 0.97 -0.38 2ofnA17 VAL 74 HG23 0.02 0.00 0.06 -0.04 0.95 1.00 2ofnA17 ILE 75 H 0.54 0.09 0.09 -0.55 8.25 8.43 2ofnA17 ILE 75 HA 0.10 0.24 0.86 -0.75 4.18 4.63 2ofnA17 ILE 75 HB 0.03 0.07 -0.01 -0.04 1.89 1.94 2ofnA17 ILE 75 HG12 0.18 -0.43 0.21 -0.04 1.49 1.41 2ofnA17 ILE 75 HG13 0.06 0.23 -0.11 -0.04 1.21 1.34 2ofnA17 ILE 75 HG23 -0.09 0.03 -0.11 -0.04 0.93 0.72 2ofnA17 ILE 75 HD13 0.35 -0.03 -0.16 -0.04 0.88 0.99 2ofnA17 LYS 76 H 0.14 -0.06 0.21 -0.55 8.42 8.16 2ofnA17 LYS 76 HA -0.02 0.21 0.79 -0.75 4.32 4.55 2ofnA17 LYS 76 HB2 -0.09 0.01 0.05 -0.04 1.87 1.81 2ofnA17 LYS 76 HB3 -0.31 0.06 -0.03 -0.04 1.79 1.47 2ofnA17 LYS 76 HG2 -0.01 0.18 -0.49 -0.04 1.46 1.09 2ofnA17 LYS 76 HG3 -0.02 0.04 -0.08 -0.04 1.46 1.36 2ofnA17 LYS 76 HD2 -0.03 0.01 0.02 -0.04 1.69 1.64 2ofnA17 LYS 76 HD3 -0.11 0.08 0.02 -0.04 1.68 1.63 2ofnA17 LYS 76 HE2 -0.05 0.04 0.06 -0.04 2.99 3.00 2ofnA17 LYS 76 HE3 -0.08 -0.19 0.15 -0.04 2.99 2.83 2ofnA17 GLY 77 H -0.12 0.25 0.28 -0.55 8.43 8.30 2ofnA17 GLY 77 HA2 -0.30 0.11 0.37 -0.51 4.01 3.67 2ofnA17 GLY 77 HA3 -0.56 0.11 0.35 -0.51 4.01 3.40 2ofnA17 TRP 78 H 0.02 0.05 -0.10 -0.55 7.97 7.40 2ofnA17 TRP 78 HA 0.04 0.15 0.42 -0.75 4.62 4.47 2ofnA17 TRP 78 HB2 -0.22 -0.04 -0.08 -0.04 3.23 2.85 2ofnA17 TRP 78 HB3 -0.13 0.08 -0.06 -0.04 3.23 3.07 2ofnA17 TRP 78 HD1 -0.05 0.06 -0.11 -0.04 7.22 7.08 2ofnA17 TRP 78 HE1 -0.39 0.01 -0.10 -0.04 10.20 9.68 2ofnA17 TRP 78 HE3 -0.09 -0.22 0.10 -0.04 7.59 7.35 2ofnA17 TRP 78 HZ2 0.13 -0.01 -0.02 -0.04 7.44 7.50 2ofnA17 TRP 78 HZ3 0.09 0.00 0.16 -0.04 7.13 7.34 2ofnA17 TRP 78 HH2 0.10 -0.03 0.09 -0.04 7.19 7.31 2ofnA17 ASP 79 H 0.16 -0.06 -0.66 -0.55 8.40 7.29 2ofnA17 ASP 79 HA 0.12 -0.00 0.16 -0.75 4.63 4.15 2ofnA17 ASP 79 HB2 0.08 -0.02 -0.19 -0.04 2.71 2.54 2ofnA17 ASP 79 HB3 -0.01 0.20 0.10 -0.04 2.70 2.95 2ofnA17 ILE 80 H -0.04 0.42 -0.27 -0.55 8.25 7.81 2ofnA17 ILE 80 HA -0.02 0.20 0.14 -0.75 4.18 3.75 2ofnA17 ILE 80 HB -0.11 0.06 -0.06 -0.04 1.89 1.74 2ofnA17 ILE 80 HG12 -0.12 -0.20 -0.49 -0.04 1.49 0.63 2ofnA17 ILE 80 HG13 -0.06 0.12 -0.66 -0.04 1.21 0.57 2ofnA17 ILE 80 HG23 -0.04 -0.02 -0.23 -0.04 0.93 0.59 2ofnA17 ILE 80 HD13 -0.12 0.05 -0.16 -0.04 0.88 0.61 2ofnA17 CYS 81 H 0.03 0.14 -0.53 -0.55 8.50 7.59 2ofnA17 CYS 81 HA 0.02 0.09 0.36 -0.75 4.58 4.29 2ofnA17 CYS 81 HB2 0.03 -0.02 -0.01 -0.04 2.97 2.93 2ofnA17 CYS 81 HB3 0.14 0.02 0.07 -0.04 2.97 3.17 2ofnA17 VAL 82 H 0.14 0.58 -0.04 -0.55 8.24 8.36 2ofnA17 VAL 82 HA 0.04 0.05 0.10 -0.75 4.13 3.57 2ofnA17 VAL 82 HB 0.05 -0.01 -0.08 -0.04 2.12 2.04 2ofnA17 VAL 82 HG13 0.34 -0.00 -0.09 -0.04 0.97 1.18 2ofnA17 VAL 82 HG23 0.17 0.08 -0.12 -0.04 0.95 1.04 2ofnA17 SER 83 H 0.05 0.37 -0.29 -0.55 8.46 8.03 2ofnA17 SER 83 HA 0.01 0.10 0.41 -0.75 4.49 4.25 2ofnA17 SER 83 HB2 0.02 0.03 0.14 -0.04 3.95 4.10 2ofnA17 SER 83 HB3 0.03 -0.14 0.02 -0.04 3.93 3.81 2ofnA17 SER 84 H 0.00 0.29 -0.77 -0.55 8.46 7.44 2ofnA17 SER 84 HA -0.01 0.17 0.83 -0.75 4.49 4.73 2ofnA17 SER 84 HB2 -0.00 0.04 -0.07 -0.04 3.95 3.88 2ofnA17 SER 84 HB3 -0.00 0.03 0.11 -0.04 3.93 4.03 2ofnA17 MET 85 H -0.04 0.28 -0.17 -0.55 8.47 7.99 2ofnA17 MET 85 HA -0.04 0.07 0.92 -0.75 4.52 4.71 2ofnA17 MET 85 HB2 -0.09 0.03 0.07 -0.04 2.15 2.12 2ofnA17 MET 85 HB3 -0.07 0.19 0.05 -0.04 2.03 2.16 2ofnA17 MET 85 HG2 -0.02 -0.07 -0.12 -0.04 2.63 2.39 2ofnA17 MET 85 HG3 -0.01 0.34 -0.17 -0.04 2.56 2.68 2ofnA17 MET 85 HE3 -0.06 -0.02 -0.10 -0.04 2.10 1.88 2ofnA17 ARG 86 H -0.05 0.05 0.16 -0.55 8.46 8.07 2ofnA17 ARG 86 HA -0.10 0.34 0.86 -0.75 4.34 4.69 2ofnA17 ARG 86 HB2 -0.03 -0.11 0.07 -0.04 1.90 1.80 2ofnA17 ARG 86 HB3 -0.01 -0.04 0.17 -0.04 1.80 1.87 2ofnA17 ARG 86 HG2 0.00 0.08 -0.03 -0.04 1.67 1.67 2ofnA17 ARG 86 HG3 -0.02 0.01 -0.17 -0.04 1.67 1.45 2ofnA17 ARG 86 HD2 -0.01 -0.11 -0.10 -0.04 3.22 2.97 2ofnA17 ARG 86 HD3 0.00 0.13 -0.33 -0.04 3.22 2.99 2ofnA17 LYS 87 H -0.06 0.16 0.15 -0.55 8.42 8.11 2ofnA17 LYS 87 HA -0.23 0.18 0.16 -0.75 4.32 3.67 2ofnA17 LYS 87 HB2 0.09 -0.02 0.05 -0.04 1.87 1.96 2ofnA17 LYS 87 HB3 0.06 -0.07 0.06 -0.04 1.79 1.80 2ofnA17 LYS 87 HG2 0.04 0.03 -0.01 -0.04 1.46 1.48 2ofnA17 LYS 87 HG3 0.05 0.03 -0.12 -0.04 1.46 1.37 2ofnA17 LYS 87 HD2 0.43 -0.03 -0.00 -0.04 1.69 2.05 2ofnA17 LYS 87 HD3 0.14 -0.06 -0.00 -0.04 1.68 1.71 2ofnA17 LYS 87 HE2 0.14 0.14 0.11 -0.04 2.99 3.34 2ofnA17 LYS 87 HE3 0.10 -0.06 0.06 -0.04 2.99 3.04 2ofnA17 ASN 88 H -0.02 -0.03 -0.33 -0.55 8.53 7.60 2ofnA17 ASN 88 HA -0.01 0.31 0.89 -0.75 4.76 5.19 2ofnA17 ASN 88 HB2 0.01 -0.10 0.07 -0.04 2.88 2.82 2ofnA17 ASN 88 HB3 0.00 -0.00 0.20 -0.04 2.79 2.95 2ofnA17 ASN 88 HD21 0.02 -0.10 -0.09 -0.04 7.03 6.83 2ofnA17 ASN 88 HD22 0.03 0.04 -0.07 -0.04 7.74 7.69 2ofnA17 GLU 89 H -0.05 0.61 -0.29 -0.55 8.60 8.33 2ofnA17 GLU 89 HA -0.01 0.15 0.85 -0.75 4.29 4.52 2ofnA17 GLU 89 HB2 -0.02 -0.11 -0.04 -0.04 2.09 1.89 2ofnA17 GLU 89 HB3 -0.04 -0.07 0.26 -0.04 1.99 2.10 2ofnA17 GLU 89 HG2 -0.02 0.04 -0.05 -0.04 2.34 2.27 2ofnA17 GLU 89 HG3 -0.01 0.24 0.14 -0.04 2.34 2.67 2ofnA17 LYS 90 H -0.00 0.23 0.20 -0.55 8.42 8.30 2ofnA17 LYS 90 HA -0.00 0.27 1.09 -0.75 4.32 4.91 2ofnA17 LYS 90 HB2 0.00 0.04 -0.17 -0.04 1.87 1.70 2ofnA17 LYS 90 HB3 0.01 -0.05 0.06 -0.04 1.79 1.77 2ofnA17 LYS 90 HG2 0.02 0.16 -0.03 -0.04 1.46 1.58 2ofnA17 LYS 90 HG3 0.02 -0.04 -0.14 -0.04 1.46 1.26 2ofnA17 LYS 90 HD2 0.02 0.00 -0.10 -0.04 1.69 1.57 2ofnA17 LYS 90 HD3 0.01 -0.08 -0.27 -0.04 1.68 1.30 2ofnA17 LYS 90 HE2 0.03 -0.04 -0.19 -0.04 2.99 2.76 2ofnA17 LYS 90 HE3 0.03 0.02 -0.18 -0.04 2.99 2.82 2ofnA17 CYS 91 H 0.01 0.41 0.34 -0.55 8.50 8.72 2ofnA17 CYS 91 HA -0.04 0.04 1.07 -0.75 4.58 4.90 2ofnA17 CYS 91 HB2 -0.01 0.03 0.02 -0.04 2.97 2.97 2ofnA17 CYS 91 HB3 -0.04 0.22 0.23 -0.04 2.97 3.33 2ofnA17 LEU 92 H -0.09 0.55 0.37 -0.55 8.37 8.65 2ofnA17 LEU 92 HA 0.03 0.21 1.12 -0.75 4.35 4.95 2ofnA17 LEU 92 HB2 -0.10 0.01 -0.00 -0.04 1.64 1.51 2ofnA17 LEU 92 HB3 -0.16 -0.02 0.03 -0.04 1.64 1.46 2ofnA17 LEU 92 HG 0.00 -0.01 -0.36 -0.04 1.64 1.24 2ofnA17 LEU 92 HD13 -0.07 0.00 -0.10 -0.04 0.93 0.72 2ofnA17 LEU 92 HD23 -0.07 -0.01 -0.19 -0.04 0.89 0.57 2ofnA17 VAL 93 H 0.04 0.61 0.33 -0.55 8.24 8.68 2ofnA17 VAL 93 HA -0.04 0.11 1.14 -0.75 4.13 4.59 2ofnA17 VAL 93 HB 0.02 0.01 -0.07 -0.04 2.12 2.04 2ofnA17 VAL 93 HG13 0.03 0.04 -0.03 -0.04 0.97 0.97 2ofnA17 VAL 93 HG23 -0.09 0.08 -0.09 -0.04 0.95 0.80 2ofnA17 ARG 94 H -0.06 0.66 0.35 -0.55 8.46 8.86 2ofnA17 ARG 94 HA -0.11 0.20 1.02 -0.75 4.34 4.70 2ofnA17 ARG 94 HB2 -0.03 0.01 0.21 -0.04 1.90 2.05 2ofnA17 ARG 94 HB3 -0.06 -0.02 -0.01 -0.04 1.80 1.67 2ofnA17 ARG 94 HG2 -0.06 -0.05 -0.18 -0.04 1.67 1.34 2ofnA17 ARG 94 HG3 -0.04 -0.02 -0.14 -0.04 1.67 1.44 2ofnA17 ARG 94 HD2 -0.06 0.00 -0.11 -0.04 3.22 3.01 2ofnA17 ARG 94 HD3 -0.08 0.02 -0.22 -0.04 3.22 2.90 2ofnA17 ILE 95 H -0.17 0.56 0.24 -0.55 8.25 8.33 2ofnA17 ILE 95 HA -0.10 0.09 0.68 -0.75 4.18 4.08 2ofnA17 ILE 95 HB -0.23 -0.07 0.20 -0.04 1.89 1.74 2ofnA17 ILE 95 HG12 -0.76 -0.03 -0.10 -0.04 1.49 0.56 2ofnA17 ILE 95 HG13 -0.42 0.01 -0.27 -0.04 1.21 0.49 2ofnA17 ILE 95 HG23 -0.33 0.02 -0.18 -0.04 0.93 0.40 2ofnA17 ILE 95 HD13 -0.24 0.03 -0.10 -0.04 0.88 0.53 2ofnA17 GLU 96 H 0.05 0.24 0.25 -0.55 8.60 8.60 2ofnA17 GLU 96 HA -0.14 0.11 0.47 -0.75 4.29 3.98 2ofnA17 GLU 96 HB2 -0.29 0.11 0.15 -0.04 2.09 2.02 2ofnA17 GLU 96 HB3 -0.92 -0.02 0.11 -0.04 1.99 1.12 2ofnA17 GLU 96 HG2 -0.43 0.12 0.05 -0.04 2.34 2.04 2ofnA17 GLU 96 HG3 -0.35 -0.36 0.03 -0.04 2.34 1.61 2ofnA17 SER 97 H -0.13 0.18 0.15 -0.55 8.46 8.11 2ofnA17 SER 97 HA -0.05 0.17 0.28 -0.75 4.49 4.14 2ofnA17 SER 97 HB2 -0.05 0.02 0.06 -0.04 3.95 3.94 2ofnA17 SER 97 HB3 -0.05 0.24 0.16 -0.04 3.93 4.24 2ofnA17 MET 98 H -0.23 0.04 -0.22 -0.55 8.47 7.52 2ofnA17 MET 98 HA -0.06 0.19 0.49 -0.75 4.52 4.38 2ofnA17 MET 98 HB2 -0.07 0.08 0.10 -0.04 2.15 2.21 2ofnA17 MET 98 HB3 -0.14 -0.01 0.07 -0.04 2.03 1.91 2ofnA17 MET 98 HG2 -0.57 -0.16 -0.01 -0.04 2.63 1.84 2ofnA17 MET 98 HG3 -0.60 0.06 -0.24 -0.04 2.56 1.74 2ofnA17 MET 98 HE3 -0.14 -0.01 0.01 -0.04 2.10 1.93 2ofnA17 TYR 99 H -0.14 0.26 -0.61 -0.55 8.29 7.25 2ofnA17 TYR 99 HA -0.06 0.20 0.82 -0.75 4.56 4.76 2ofnA17 TYR 99 HB2 -0.15 0.02 0.12 -0.04 3.06 3.00 2ofnA17 TYR 99 HB3 -0.17 -0.22 0.19 -0.04 2.98 2.74 2ofnA17 TYR 99 HD2 -0.08 0.06 -0.03 -0.04 7.15 7.05 2ofnA17 TYR 99 HE2 -0.05 -0.03 0.07 -0.04 6.85 6.80 2ofnA17 GLY 100 H 0.01 0.21 -0.37 -0.55 8.43 7.75 2ofnA17 GLY 100 HA2 0.06 0.00 0.69 -0.51 4.01 4.26 2ofnA17 GLY 100 HA3 0.08 0.09 0.32 -0.51 4.01 3.99 2ofnA17 TYR 101 H 0.34 0.04 0.21 -0.55 8.29 8.33 2ofnA17 TYR 101 HA 0.12 0.19 0.68 -0.75 4.56 4.80 2ofnA17 TYR 101 HB2 0.21 -0.06 0.17 -0.04 3.06 3.35 2ofnA17 TYR 101 HB3 0.10 0.06 0.05 -0.04 2.98 3.15 2ofnA17 TYR 101 HD2 0.09 -0.05 -0.04 -0.04 7.15 7.11 2ofnA17 TYR 101 HE2 0.01 -0.01 -0.11 -0.04 6.85 6.70 2ofnA17 GLY 102 H 0.21 0.01 0.18 -0.55 8.43 8.28 2ofnA17 GLY 102 HA2 0.08 0.11 0.19 -0.51 4.01 3.88 2ofnA17 GLY 102 HA3 0.10 0.23 0.89 -0.51 4.01 4.71 2ofnA17 ASP 103 H 0.06 0.20 0.11 -0.55 8.40 8.23 2ofnA17 ASP 103 HA 0.06 0.15 0.62 -0.75 4.63 4.71 2ofnA17 ASP 103 HB2 0.04 -0.13 0.09 -0.04 2.71 2.68 2ofnA17 ASP 103 HB3 0.04 0.04 0.07 -0.04 2.70 2.81 2ofnA17 GLU 104 H 0.06 -0.02 -0.06 -0.55 8.60 8.03 2ofnA17 GLU 104 HA 0.03 0.10 0.27 -0.75 4.29 3.95 2ofnA17 GLU 104 HB2 0.04 -0.05 0.10 -0.04 2.09 2.13 2ofnA17 GLU 104 HB3 0.06 0.03 0.01 -0.04 1.99 2.05 2ofnA17 GLU 104 HG2 0.04 0.03 0.01 -0.04 2.34 2.38 2ofnA17 GLU 104 HG3 0.03 0.01 0.10 -0.04 2.34 2.44 2ofnA17 GLY 105 H 0.08 -0.03 -0.98 -0.55 8.43 6.95 2ofnA17 GLY 105 HA2 0.03 0.21 0.77 -0.51 4.01 4.51 2ofnA17 GLY 105 HA3 0.05 -0.02 0.20 -0.51 4.01 3.74 2ofnA17 CYS 106 H -0.08 0.10 0.12 -0.55 8.50 8.09 2ofnA17 CYS 106 HA -0.03 0.22 0.84 -0.75 4.58 4.86 2ofnA17 CYS 106 HB2 -0.11 -0.03 0.05 -0.04 2.97 2.84 2ofnA17 CYS 106 HB3 -0.08 0.04 0.07 -0.04 2.97 2.95 2ofnA17 GLY 107 H -0.04 0.29 0.17 -0.55 8.43 8.30 2ofnA17 GLY 107 HA2 -0.03 0.13 0.65 -0.51 4.01 4.25 2ofnA17 GLY 107 HA3 0.02 -0.02 0.19 -0.51 4.01 3.69 2ofnA17 GLU 108 H 0.04 0.03 0.05 -0.55 8.60 8.17 2ofnA17 GLU 108 HA -0.03 0.23 0.63 -0.75 4.29 4.36 2ofnA17 GLU 108 HB2 -0.02 -0.00 0.02 -0.04 2.09 2.04 2ofnA17 GLU 108 HB3 0.00 0.09 0.03 -0.04 1.99 2.07 2ofnA17 GLU 108 HG2 0.22 0.08 0.02 -0.04 2.34 2.62 2ofnA17 GLU 108 HG3 0.07 0.04 0.05 -0.04 2.34 2.46 2ofnA17 SER 109 H -0.03 -0.02 0.04 -0.55 8.46 7.90 2ofnA17 SER 109 HA -0.04 0.25 0.84 -0.75 4.49 4.79 2ofnA17 SER 109 HB2 -0.40 -0.12 0.13 -0.04 3.95 3.51 2ofnA17 SER 109 HB3 -0.19 0.07 0.00 -0.04 3.93 3.77 2ofnA17 ILE 110 H 0.02 0.01 -0.03 -0.55 8.25 7.70 2ofnA17 ILE 110 HA 0.06 0.29 0.78 -0.75 4.18 4.55 2ofnA17 ILE 110 HB 0.08 0.04 0.09 -0.04 1.89 2.05 2ofnA17 ILE 110 HG12 0.20 -0.05 0.10 -0.04 1.49 1.70 2ofnA17 ILE 110 HG13 0.15 -0.02 0.04 -0.04 1.21 1.34 2ofnA17 ILE 110 HG23 0.05 0.02 -0.15 -0.04 0.93 0.80 2ofnA17 ILE 110 HD13 0.17 -0.04 -0.11 -0.04 0.88 0.87 2ofnA17 PRO 111 HA 0.16 0.16 0.58 -0.51 4.44 4.83 2ofnA17 PRO 111 HB2 0.13 0.03 0.14 -0.04 2.28 2.53 2ofnA17 PRO 111 HB3 0.20 -0.01 0.07 -0.04 2.02 2.24 2ofnA17 PRO 111 HG2 0.06 0.20 -0.17 -0.04 2.03 2.08 2ofnA17 PRO 111 HG3 0.08 -0.26 -0.06 -0.04 2.03 1.75 2ofnA17 PRO 111 HD2 0.06 0.22 -0.12 -0.04 3.68 3.80 2ofnA17 PRO 111 HD3 0.06 0.08 -0.54 -0.04 3.65 3.20 2ofnA17 GLY 112 H 0.13 0.16 0.06 -0.55 8.43 8.23 2ofnA17 GLY 112 HA2 0.08 0.09 -0.35 -0.51 4.01 3.32 2ofnA17 GLY 112 HA3 0.06 0.18 0.85 -0.51 4.01 4.59 2ofnA17 ASN 113 H 0.04 0.23 0.12 -0.55 8.53 8.37 2ofnA17 ASN 113 HA 0.02 0.23 0.81 -0.75 4.76 5.07 2ofnA17 ASN 113 HB2 0.02 -0.05 0.03 -0.04 2.88 2.84 2ofnA17 ASN 113 HB3 0.01 0.04 0.03 -0.04 2.79 2.83 2ofnA17 ASN 113 HD21 -0.01 0.01 0.02 -0.04 7.03 7.00 2ofnA17 ASN 113 HD22 -0.00 0.02 0.01 -0.04 7.74 7.72 2ofnA17 SER 114 H 0.03 0.03 -0.28 -0.55 8.46 7.69 2ofnA17 SER 114 HA -0.00 0.10 0.53 -0.75 4.49 4.36 2ofnA17 SER 114 HB2 0.04 0.10 -0.12 -0.04 3.95 3.93 2ofnA17 SER 114 HB3 0.02 -0.03 0.04 -0.04 3.93 3.91 2ofnA17 VAL 115 H -0.02 0.11 0.17 -0.55 8.24 7.94 2ofnA17 VAL 115 HA -0.07 0.37 0.81 -0.75 4.13 4.48 2ofnA17 VAL 115 HB -0.06 -0.04 0.08 -0.04 2.12 2.05 2ofnA17 VAL 115 HG13 -0.04 -0.03 0.00 -0.04 0.97 0.86 2ofnA17 VAL 115 HG23 -0.09 0.06 -0.19 -0.04 0.95 0.69 2ofnA17 LEU 116 H -0.16 0.34 0.28 -0.55 8.37 8.28 2ofnA17 LEU 116 HA -0.15 -0.21 1.15 -0.75 4.35 4.39 2ofnA17 LEU 116 HB2 -0.51 -0.01 0.00 -0.04 1.64 1.08 2ofnA17 LEU 116 HB3 -0.55 0.08 0.05 -0.04 1.64 1.18 2ofnA17 LEU 116 HG 0.02 -0.05 -0.07 -0.04 1.64 1.51 2ofnA17 LEU 116 HD13 0.04 0.01 -0.30 -0.04 0.93 0.63 2ofnA17 LEU 116 HD23 0.34 0.04 -0.14 -0.04 0.89 1.09 2ofnA17 LEU 117 H -0.31 0.71 0.37 -0.55 8.37 8.59 2ofnA17 LEU 117 HA -0.19 0.34 1.10 -0.75 4.35 4.84 2ofnA17 LEU 117 HB2 -0.15 -0.11 0.18 -0.04 1.64 1.52 2ofnA17 LEU 117 HB3 -0.10 0.07 0.01 -0.04 1.64 1.58 2ofnA17 LEU 117 HG -0.12 -0.02 -0.27 -0.04 1.64 1.19 2ofnA17 LEU 117 HD13 -0.11 0.02 -0.15 -0.04 0.93 0.64 2ofnA17 LEU 117 HD23 -0.06 0.03 -0.10 -0.04 0.89 0.71 2ofnA17 PHE 118 H -0.03 0.48 0.21 -0.55 8.34 8.45 2ofnA17 PHE 118 HA 0.15 0.15 0.84 -0.75 4.62 5.01 2ofnA17 PHE 118 HB2 0.17 -0.02 0.06 -0.04 3.15 3.32 2ofnA17 PHE 118 HB3 0.42 0.07 -0.10 -0.04 3.06 3.41 2ofnA17 PHE 118 HD2 0.30 0.01 -0.15 -0.04 7.28 7.40 2ofnA17 PHE 118 HE2 0.71 -0.02 -0.11 -0.04 7.38 7.93 2ofnA17 PHE 118 HZ 0.39 -0.05 -0.10 -0.04 7.32 7.52 2ofnA17 GLU 119 H 0.25 0.68 0.27 -0.55 8.60 9.25 2ofnA17 GLU 119 HA 0.11 0.14 1.09 -0.75 4.29 4.87 2ofnA17 GLU 119 HB2 0.10 0.08 0.21 -0.04 2.09 2.44 2ofnA17 GLU 119 HB3 0.07 0.04 -0.03 -0.04 1.99 2.03 2ofnA17 GLU 119 HG2 0.02 -0.07 -0.04 -0.04 2.34 2.20 2ofnA17 GLU 119 HG3 0.04 0.01 0.09 -0.04 2.34 2.43 2ofnA17 ILE 120 H 0.11 0.71 0.40 -0.55 8.25 8.92 2ofnA17 ILE 120 HA 0.19 0.42 1.08 -0.75 4.18 5.12 2ofnA17 ILE 120 HB 0.14 -0.00 0.09 -0.04 1.89 2.07 2ofnA17 ILE 120 HG12 0.48 0.04 -0.17 -0.04 1.49 1.80 2ofnA17 ILE 120 HG13 0.34 -0.01 -0.33 -0.04 1.21 1.16 2ofnA17 ILE 120 HG23 0.07 -0.01 -0.22 -0.04 0.93 0.74 2ofnA17 ILE 120 HD13 0.47 -0.03 -0.09 -0.04 0.88 1.18 2ofnA17 GLU 121 H 0.07 0.65 0.32 -0.55 8.60 9.09 2ofnA17 GLU 121 HA 0.01 0.20 0.96 -0.75 4.29 4.70 2ofnA17 GLU 121 HB2 0.06 0.02 -0.08 -0.04 2.09 2.04 2ofnA17 GLU 121 HB3 0.12 -0.10 0.18 -0.04 1.99 2.15 2ofnA17 GLU 121 HG2 0.02 0.05 -0.48 -0.04 2.34 1.89 2ofnA17 GLU 121 HG3 0.03 0.04 -0.11 -0.04 2.34 2.26 2ofnA17 LEU 122 H -0.06 0.34 0.09 -0.55 8.37 8.20 2ofnA17 LEU 122 HA -0.15 0.10 0.92 -0.75 4.35 4.46 2ofnA17 LEU 122 HB2 -0.16 -0.03 -0.00 -0.04 1.64 1.41 2ofnA17 LEU 122 HB3 -0.20 0.14 0.06 -0.04 1.64 1.60 2ofnA17 LEU 122 HG -0.27 -0.04 -0.11 -0.04 1.64 1.18 2ofnA17 LEU 122 HD13 -0.46 0.01 -0.19 -0.04 0.93 0.26 2ofnA17 LEU 122 HD23 -0.57 -0.03 -0.48 -0.04 0.89 -0.23 2ofnA17 LEU 123 H -0.10 0.36 0.28 -0.55 8.37 8.36 2ofnA17 LEU 123 HA -0.01 0.25 0.83 -0.75 4.35 4.67 2ofnA17 LEU 123 HB2 0.02 -0.02 0.06 -0.04 1.64 1.66 2ofnA17 LEU 123 HB3 0.04 -0.04 -0.02 -0.04 1.64 1.58 2ofnA17 LEU 123 HG -0.06 0.03 0.03 -0.04 1.64 1.60 2ofnA17 LEU 123 HD13 0.03 -0.02 -0.06 -0.04 0.93 0.84 2ofnA17 LEU 123 HD23 -0.19 0.02 0.01 -0.04 0.89 0.69 2ofnA17 SER 124 H -0.05 0.30 0.25 -0.55 8.46 8.42 2ofnA17 SER 124 HA 0.15 0.18 0.85 -0.75 4.49 4.91 2ofnA17 SER 124 HB2 0.02 0.06 -0.19 -0.04 3.95 3.80 2ofnA17 SER 124 HB3 -0.01 -0.04 0.02 -0.04 3.93 3.86 2ofnA17 PHE 125 H 0.28 0.30 0.18 -0.55 8.34 8.55 2ofnA17 PHE 125 HA -0.06 0.22 0.60 -0.75 4.62 4.62 2ofnA17 PHE 125 HB2 -0.06 0.02 -0.06 -0.04 3.15 3.01 2ofnA17 PHE 125 HB3 -0.07 0.05 -0.13 -0.04 3.06 2.86 2ofnA17 PHE 125 HD2 -0.03 -0.06 -0.19 -0.04 7.28 6.95 2ofnA17 PHE 125 HE2 -0.02 -0.01 -0.27 -0.04 7.38 7.05 2ofnA17 PHE 125 HZ -0.01 -0.13 -0.06 -0.04 7.32 7.07 2ofnA17 ARG 126 H -0.00 0.62 0.19 -0.55 8.46 8.72 2ofnA17 ARG 126 HA -0.26 0.15 0.98 -0.75 4.34 4.46 2ofnA17 ARG 126 HB2 -0.06 0.08 -0.02 -0.04 1.90 1.86 2ofnA17 ARG 126 HB3 -0.07 0.01 -0.02 -0.04 1.80 1.67 2ofnA17 ARG 126 HG2 -0.01 0.14 0.12 -0.04 1.67 1.87 2ofnA17 ARG 126 HG3 -0.01 -0.14 0.14 -0.04 1.67 1.62 2ofnA17 ARG 126 HD2 -0.00 -0.03 -0.00 -0.04 3.22 3.14 2ofnA17 ARG 126 HD3 -0.02 0.02 -0.02 -0.04 3.22 3.16 2ofnA17 GLU 127 H -0.20 0.18 0.15 -0.55 8.60 8.19 2ofnA17 GLU 127 HA -0.05 0.04 0.71 -0.75 4.29 4.24 2ofnA17 GLU 127 HB2 -0.10 0.02 0.13 -0.04 2.09 2.09 2ofnA17 GLU 127 HB3 -0.05 0.01 0.04 -0.04 1.99 1.95 2ofnA17 GLU 127 HG2 -0.07 0.11 -0.04 -0.04 2.34 2.29 2ofnA17 GLU 127 HG3 -0.42 -0.07 -0.10 -0.04 2.34 1.72 2ofnA17 LEU 128 H -0.00 0.08 0.12 -0.55 8.37 8.02 2ofnA17 LEU 128 HA 0.00 -0.01 0.41 -0.75 4.35 4.00 2ofnA17 LEU 128 HB2 -0.00 -0.07 -0.14 -0.04 1.64 1.39 2ofnA17 LEU 128 HB3 0.03 0.23 0.19 -0.04 1.64 2.05 2ofnA17 LEU 128 HG 0.00 0.06 -0.21 -0.04 1.64 1.45 2ofnA17 LEU 128 HD13 -0.05 -0.00 -0.01 -0.04 0.93 0.83 2ofnA17 LEU 128 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.84 2ofnA17 GLU 129 H 0.02 0.15 0.17 -0.55 8.60 8.39 2ofnA17 GLU 129 HA 0.09 0.19 0.82 -0.75 4.29 4.64 2ofnA17 GLU 129 HB2 -0.02 0.02 -0.05 -0.04 2.09 2.01 2ofnA17 GLU 129 HB3 -0.02 0.05 0.07 -0.04 1.99 2.05 2ofnA17 GLU 129 HG2 -0.20 0.01 0.01 -0.04 2.34 2.12 2ofnA17 GLU 129 HG3 -0.54 0.01 -0.10 -0.04 2.34 1.67 2ofnA17 HIS 130 H -0.03 0.07 0.07 -0.55 8.41 7.98 2ofnA17 HIS 130 HA -0.04 -0.02 0.31 -0.75 4.63 4.13 2ofnA17 HIS 130 HB2 -0.04 0.34 0.11 -0.04 3.26 3.64 2ofnA17 HIS 130 HB3 -0.07 -0.08 0.17 -0.04 3.20 3.17 2ofnA17 HIS 130 HD2 -0.06 -0.02 0.06 -0.04 6.97 6.89 2ofnA17 HIS 130 HE1 -0.00 0.02 -0.01 -0.04 7.75 7.71 2ofnA17 HIS 131 H -0.02 0.07 0.12 -0.55 8.41 8.03 2ofnA17 HIS 131 HA -0.15 0.01 0.37 -0.75 4.63 4.11 2ofnA17 HIS 131 HB2 -0.11 -0.04 -0.07 -0.04 3.26 3.01 2ofnA17 HIS 131 HB3 -0.18 0.14 0.15 -0.04 3.20 3.26 2ofnA17 HIS 131 HD2 -0.12 -0.00 -0.19 -0.04 6.97 6.62 2ofnA17 HIS 131 HE1 -0.05 -0.01 -0.00 -0.04 7.75 7.64 2ofnA17 HIS 132 H -0.05 0.07 0.02 -0.55 8.41 7.91 2ofnA17 HIS 132 HA 0.07 0.23 0.81 -0.75 4.63 4.98 2ofnA17 HIS 132 HB2 0.04 -0.05 -0.08 -0.04 3.26 3.13 2ofnA17 HIS 132 HB3 0.08 -0.03 0.08 -0.04 3.20 3.29 2ofnA17 HIS 132 HD2 0.04 -0.05 0.04 -0.04 6.97 6.95 2ofnA17 HIS 132 HE1 -0.01 0.01 -0.06 -0.04 7.75 7.65 2ofnA17 HIS 133 H 0.26 0.13 0.11 -0.55 8.41 8.36 2ofnA17 HIS 133 HA 0.04 0.12 0.54 -0.75 4.63 4.57 2ofnA17 HIS 133 HB2 0.01 0.03 0.12 -0.04 3.26 3.38 2ofnA17 HIS 133 HB3 -0.21 0.04 0.00 -0.04 3.20 2.99 2ofnA17 HIS 133 HD2 -0.10 -0.17 0.13 -0.04 6.97 6.79 2ofnA17 HIS 133 HE1 -0.02 0.02 0.00 -0.04 7.75 7.71 2ofnA17 HIS 134 H 0.17 0.14 0.15 -0.55 8.41 8.32 2ofnA17 HIS 134 HA 0.10 0.01 0.31 -0.75 4.63 4.30 2ofnA17 HIS 134 HB2 0.09 0.27 0.05 -0.04 3.26 3.63 2ofnA17 HIS 134 HB3 0.05 -0.01 0.23 -0.04 3.20 3.43 2ofnA17 HIS 134 HD2 0.01 0.00 0.04 -0.04 6.97 6.98 2ofnA17 HIS 134 HE1 -0.03 0.01 -0.03 -0.04 7.75 7.66 2ofnA17 HIS 135 H 0.20 0.07 -0.29 -0.55 8.41 7.85 2ofnA17 HIS 135 HA 0.07 0.26 0.70 -0.75 4.63 4.90 2ofnA17 HIS 135 HB2 0.07 0.07 -0.19 -0.04 3.26 3.16 2ofnA17 HIS 135 HB3 -0.00 0.07 0.04 -0.04 3.20 3.26 2ofnA17 HIS 135 HD2 -0.06 -0.00 0.03 -0.04 6.97 6.90 2ofnA17 HIS 135 HE1 0.03 0.00 0.02 -0.04 7.75 7.75