============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. HIS 5 0.900 33.256 6.289 3.872 -99.200 -91.000 TYR 6 0.840 38.831 -0.458 1.360 -99.200 -91.000 HIS 12 0.900 16.177 -1.806 8.840 -99.200 -91.000 TYR 19 0.840 0.966 -7.584 -3.088 -99.200 -91.000 HIS 28 0.900 10.956 -5.357 8.731 -99.200 -91.000 HIS 30 0.900 20.713 -7.769 8.187 -99.200 -91.000 PHE 34 1.000 31.078 -4.665 -1.291 -99.200 -91.000 PHE 39 1.000 20.652 0.699 -1.271 -99.200 -91.000 TRP 40 1.040 21.746 5.801 -4.059 -99.200 -91.000 TRP6 40 1.020 20.043 5.497 -2.471 -99.200 -91.000 TYR 43 0.840 17.564 -2.570 -3.431 -99.200 -91.000 TRP 46 1.040 13.261 -2.086 -5.499 -99.200 -91.000 TRP6 46 1.020 12.106 -3.351 -3.902 -99.200 -91.000 TYR 55 0.840 14.581 2.973 7.435 -99.200 -91.000 PHE 58 1.000 15.070 2.240 -2.793 -99.200 -91.000 TYR 74 0.840 -14.792 -9.264 4.650 -99.200 -91.000 PHE 86 1.000 -10.290 -1.226 7.951 -99.200 -91.000 HIS 87 0.900 -5.971 -7.910 9.353 -99.200 -91.000 PHE 100 1.000 -6.431 1.872 -1.999 -99.200 -91.000 PHE 101 1.000 -9.261 8.053 -3.725 -99.200 -91.000 HIS 111 0.900 -27.724 -1.619 -2.340 -99.200 -91.000 PHE 122 1.000 -11.451 -11.979 -3.672 -99.200 -91.000 PHE 128 1.000 -8.994 -2.795 -4.556 -99.200 -91.000 HIS 134 0.900 -19.794 3.924 -7.643 -99.200 -91.000 TYR 138 0.840 -19.593 8.423 -5.119 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bw2A17 ALA 1 HA 0.02 -0.08 0.17 -0.75 4.34 3.70 2bw2A17 ALA 1 HB3 0.02 -0.02 0.02 -0.04 1.41 1.39 2bw2A17 GLU 2 H 0.02 0.03 0.10 -0.55 8.60 8.21 2bw2A17 GLU 2 HA 0.03 0.11 0.72 -0.75 4.29 4.40 2bw2A17 GLU 2 HB2 0.03 -0.03 0.12 -0.04 2.09 2.17 2bw2A17 GLU 2 HB3 0.02 -0.02 0.07 -0.04 1.99 2.03 2bw2A17 GLU 2 HG2 0.07 0.17 0.01 -0.04 2.34 2.55 2bw2A17 GLU 2 HG3 0.09 -0.02 0.08 -0.04 2.34 2.44 2bw2A17 VAL 3 H -0.03 0.09 0.17 -0.55 8.24 7.92 2bw2A17 VAL 3 HA -0.05 0.16 0.67 -0.75 4.13 4.16 2bw2A17 VAL 3 HB -0.11 -0.03 0.18 -0.04 2.12 2.13 2bw2A17 VAL 3 HG13 -0.01 0.04 -0.04 -0.04 0.97 0.92 2bw2A17 VAL 3 HG23 -0.20 -0.00 -0.04 -0.04 0.95 0.66 2bw2A17 GLU 4 H -0.11 0.08 0.18 -0.55 8.60 8.21 2bw2A17 GLU 4 HA -0.18 0.19 0.79 -0.75 4.29 4.35 2bw2A17 GLU 4 HB2 -0.02 0.21 0.15 -0.04 2.09 2.39 2bw2A17 GLU 4 HB3 -0.04 -0.10 0.15 -0.04 1.99 1.96 2bw2A17 GLU 4 HG2 -0.01 0.02 0.17 -0.04 2.34 2.48 2bw2A17 GLU 4 HG3 -0.01 0.13 -0.03 -0.04 2.34 2.39 2bw2A17 HIS 5 H 0.02 0.34 0.18 -0.55 8.41 8.41 2bw2A17 HIS 5 HA 0.08 0.19 0.90 -0.75 4.63 5.04 2bw2A17 HIS 5 HB2 0.07 0.09 0.12 -0.04 3.26 3.50 2bw2A17 HIS 5 HB3 0.11 -0.15 0.22 -0.04 3.20 3.34 2bw2A17 HIS 5 HD2 0.05 -0.01 -0.05 -0.04 6.97 6.91 2bw2A17 HIS 5 HE1 0.02 -0.01 -0.02 -0.04 7.75 7.70 2bw2A17 TYR 6 H 0.35 0.12 0.19 -0.55 8.29 8.40 2bw2A17 TYR 6 HA 0.07 0.13 0.68 -0.75 4.56 4.69 2bw2A17 TYR 6 HB2 0.03 0.02 0.12 -0.04 3.06 3.19 2bw2A17 TYR 6 HB3 0.06 -0.04 0.18 -0.04 2.98 3.13 2bw2A17 TYR 6 HD2 0.01 -0.03 -0.01 -0.04 7.15 7.08 2bw2A17 TYR 6 HE2 -0.01 -0.00 -0.03 -0.04 6.85 6.77 2bw2A17 GLU 7 H 0.19 -0.10 -0.06 -0.55 8.60 8.09 2bw2A17 GLU 7 HA -0.25 0.12 0.64 -0.75 4.29 4.05 2bw2A17 GLU 7 HB2 0.07 -0.05 0.07 -0.04 2.09 2.14 2bw2A17 GLU 7 HB3 -0.00 0.11 0.06 -0.04 1.99 2.11 2bw2A17 GLU 7 HG2 0.00 0.04 0.03 -0.04 2.34 2.37 2bw2A17 GLU 7 HG3 0.18 -0.13 0.05 -0.04 2.34 2.40 2bw2A17 PRO 8 HA 0.05 0.31 0.44 -0.51 4.44 4.73 2bw2A17 PRO 8 HB2 -0.06 -0.06 -0.20 -0.04 2.28 1.92 2bw2A17 PRO 8 HB3 0.04 0.02 -0.17 -0.04 2.02 1.86 2bw2A17 PRO 8 HG2 0.01 0.00 -0.04 -0.04 2.03 1.96 2bw2A17 PRO 8 HG3 0.09 0.03 -0.00 -0.04 2.03 2.11 2bw2A17 PRO 8 HD2 -0.03 0.04 0.20 -0.04 3.68 3.85 2bw2A17 PRO 8 HD3 0.01 0.18 0.17 -0.04 3.65 3.97 2bw2A17 LEU 9 H -0.12 0.53 0.27 -0.55 8.37 8.51 2bw2A17 LEU 9 HA -0.03 0.18 0.90 -0.75 4.35 4.64 2bw2A17 LEU 9 HB2 -0.09 0.03 -0.03 -0.04 1.64 1.51 2bw2A17 LEU 9 HB3 -0.19 -0.11 0.10 -0.04 1.64 1.40 2bw2A17 LEU 9 HG -0.13 -0.04 -0.08 -0.04 1.64 1.35 2bw2A17 LEU 9 HD13 -0.13 0.01 -0.20 -0.04 0.93 0.57 2bw2A17 LEU 9 HD23 0.00 0.01 -0.02 -0.04 0.89 0.85 2bw2A17 GLN 10 H -0.05 0.19 0.08 -0.55 8.47 8.15 2bw2A17 GLN 10 HA -0.06 0.16 0.75 -0.75 4.36 4.47 2bw2A17 GLN 10 HB2 -0.03 -0.01 0.16 -0.04 2.15 2.23 2bw2A17 GLN 10 HB3 -0.01 0.03 -0.05 -0.04 2.02 1.94 2bw2A17 GLN 10 HG2 -0.01 -0.00 -0.13 -0.04 2.40 2.22 2bw2A17 GLN 10 HG3 -0.03 -0.03 -0.10 -0.04 2.39 2.19 2bw2A17 GLN 10 HE21 -0.01 -0.00 -0.07 -0.04 6.97 6.85 2bw2A17 GLN 10 HE22 -0.02 0.00 -0.04 -0.04 7.69 7.60 2bw2A17 VAL 11 H -0.09 0.81 0.43 -0.55 8.24 8.84 2bw2A17 VAL 11 HA -0.12 0.44 0.94 -0.75 4.13 4.63 2bw2A17 VAL 11 HB -0.21 -0.11 0.10 -0.04 2.12 1.86 2bw2A17 VAL 11 HG13 -0.56 -0.01 -0.27 -0.04 0.97 0.09 2bw2A17 VAL 11 HG23 -0.57 0.06 -0.05 -0.04 0.95 0.35 2bw2A17 HIS 12 H 0.07 0.80 0.45 -0.55 8.41 9.18 2bw2A17 HIS 12 HA 0.04 0.29 1.22 -0.75 4.63 5.43 2bw2A17 HIS 12 HB2 0.06 -0.01 0.06 -0.04 3.26 3.34 2bw2A17 HIS 12 HB3 0.19 -0.05 0.24 -0.04 3.20 3.54 2bw2A17 HIS 12 HD2 0.12 0.12 -0.12 -0.04 6.97 7.04 2bw2A17 HIS 12 HE1 0.02 -0.01 -0.07 -0.04 7.75 7.64 2bw2A17 VAL 13 H -0.05 0.78 0.36 -0.55 8.24 8.78 2bw2A17 VAL 13 HA -0.40 0.46 1.15 -0.75 4.13 4.60 2bw2A17 VAL 13 HB -0.26 0.04 -0.05 -0.04 2.12 1.80 2bw2A17 VAL 13 HG13 -0.06 -0.01 -0.19 -0.04 0.97 0.68 2bw2A17 VAL 13 HG23 -0.20 0.00 -0.06 -0.04 0.95 0.65 2bw2A17 GLN 14 H -0.40 0.61 0.46 -0.55 8.47 8.60 2bw2A17 GLN 14 HA -0.03 0.35 1.25 -0.75 4.36 5.18 2bw2A17 GLN 14 HB2 -0.02 -0.01 0.07 -0.04 2.15 2.16 2bw2A17 GLN 14 HB3 -0.07 -0.09 0.26 -0.04 2.02 2.07 2bw2A17 GLN 14 HG2 0.07 -0.02 -0.18 -0.04 2.40 2.23 2bw2A17 GLN 14 HG3 0.19 0.09 0.03 -0.04 2.39 2.65 2bw2A17 GLN 14 HE21 0.17 -0.00 -0.05 -0.04 6.97 7.05 2bw2A17 GLN 14 HE22 0.26 0.01 -0.05 -0.04 7.69 7.87 2bw2A17 LEU 15 H -0.00 0.70 0.21 -0.55 8.37 8.73 2bw2A17 LEU 15 HA 0.12 0.29 1.06 -0.75 4.35 5.07 2bw2A17 LEU 15 HB2 0.07 -0.08 0.10 -0.04 1.64 1.69 2bw2A17 LEU 15 HB3 0.31 0.04 -0.03 -0.04 1.64 1.93 2bw2A17 LEU 15 HG -0.20 -0.02 -0.29 -0.04 1.64 1.10 2bw2A17 LEU 15 HD13 -0.14 -0.00 -0.12 -0.04 0.93 0.63 2bw2A17 LEU 15 HD23 -1.03 0.03 -0.19 -0.04 0.89 -0.34 2bw2A17 GLU 16 H 0.27 0.75 0.47 -0.55 8.60 9.55 2bw2A17 GLU 16 HA 0.11 0.32 0.93 -0.75 4.29 4.89 2bw2A17 GLU 16 HB2 0.13 -0.13 0.15 -0.04 2.09 2.21 2bw2A17 GLU 16 HB3 0.08 -0.02 -0.01 -0.04 1.99 2.00 2bw2A17 GLU 16 HG2 0.08 0.00 -0.09 -0.04 2.34 2.28 2bw2A17 GLU 16 HG3 0.11 0.14 -0.07 -0.04 2.34 2.48 2bw2A17 LYS 17 H 0.07 0.43 0.21 -0.55 8.42 8.58 2bw2A17 LYS 17 HA -0.11 0.54 1.06 -0.75 4.32 5.06 2bw2A17 LYS 17 HB2 0.11 -0.21 0.25 -0.04 1.87 1.99 2bw2A17 LYS 17 HB3 -0.23 -0.01 0.04 -0.04 1.79 1.54 2bw2A17 LYS 17 HG2 0.10 0.07 -0.34 -0.04 1.46 1.25 2bw2A17 LYS 17 HG3 0.07 -0.07 -0.06 -0.04 1.46 1.36 2bw2A17 LYS 17 HD2 -0.15 -0.05 -0.01 -0.04 1.69 1.44 2bw2A17 LYS 17 HD3 -0.12 0.23 0.09 -0.04 1.68 1.85 2bw2A17 LYS 17 HE2 -0.07 -0.01 -0.06 -0.04 2.99 2.80 2bw2A17 LYS 17 HE3 0.31 0.00 -0.17 -0.04 2.99 3.09 2bw2A17 VAL 18 H -0.14 0.28 0.01 -0.55 8.24 7.84 2bw2A17 VAL 18 HA 0.02 0.19 0.78 -0.75 4.13 4.36 2bw2A17 VAL 18 HB -0.05 -0.04 0.03 -0.04 2.12 2.02 2bw2A17 VAL 18 HG13 0.02 0.06 -0.10 -0.04 0.97 0.92 2bw2A17 VAL 18 HG23 -0.00 -0.00 -0.13 -0.04 0.95 0.78 2bw2A17 TYR 19 H 0.18 0.66 0.27 -0.55 8.29 8.85 2bw2A17 TYR 19 HA -0.04 0.28 0.90 -0.75 4.56 4.95 2bw2A17 TYR 19 HB2 -0.04 0.01 0.14 -0.04 3.06 3.13 2bw2A17 TYR 19 HB3 -0.07 -0.21 0.18 -0.04 2.98 2.84 2bw2A17 TYR 19 HD2 -0.03 0.19 -0.35 -0.04 7.15 6.91 2bw2A17 TYR 19 HE2 -0.02 -0.00 -0.12 -0.04 6.85 6.66 2bw2A17 LEU 20 H 0.05 0.81 0.32 -0.55 8.37 9.00 2bw2A17 LEU 20 HA 0.02 0.16 0.40 -0.75 4.35 4.17 2bw2A17 LEU 20 HB2 -0.21 -0.17 -0.01 -0.04 1.64 1.22 2bw2A17 LEU 20 HB3 -0.15 0.02 0.02 -0.04 1.64 1.49 2bw2A17 LEU 20 HG -0.02 0.27 0.21 -0.04 1.64 2.06 2bw2A17 LEU 20 HD13 -0.02 -0.05 -0.00 -0.04 0.93 0.82 2bw2A17 LEU 20 HD23 0.01 0.02 0.02 -0.04 0.89 0.90 2bw2A17 ASP 21 H -0.21 -0.02 -0.05 -0.55 8.40 7.58 2bw2A17 ASP 21 HA -1.53 0.15 0.26 -0.75 4.63 2.75 2bw2A17 ASP 21 HB2 -0.10 0.10 0.12 -0.04 2.71 2.78 2bw2A17 ASP 21 HB3 -0.37 -0.00 0.11 -0.04 2.70 2.39 2bw2A17 GLY 22 H 0.10 0.27 -0.87 -0.55 8.43 7.39 2bw2A17 GLY 22 HA2 0.11 0.16 0.64 -0.51 4.01 4.41 2bw2A17 GLY 22 HA3 0.07 0.11 0.20 -0.51 4.01 3.89 2bw2A17 ASP 23 H 0.05 -0.12 -0.38 -0.55 8.40 7.40 2bw2A17 ASP 23 HA 0.02 0.20 0.60 -0.75 4.63 4.69 2bw2A17 ASP 23 HB2 -0.03 0.04 -0.02 -0.04 2.71 2.66 2bw2A17 ASP 23 HB3 -0.10 -0.18 0.05 -0.04 2.70 2.43 2bw2A17 VAL 24 H 0.04 0.27 0.15 -0.55 8.24 8.15 2bw2A17 VAL 24 HA 0.16 0.52 1.04 -0.75 4.13 5.09 2bw2A17 VAL 24 HB 0.03 0.03 0.10 -0.04 2.12 2.24 2bw2A17 VAL 24 HG13 0.05 -0.00 -0.27 -0.04 0.97 0.71 2bw2A17 VAL 24 HG23 0.01 0.04 -0.16 -0.04 0.95 0.79 2bw2A17 SER 25 H 0.21 0.48 0.22 -0.55 8.46 8.82 2bw2A17 SER 25 HA 0.05 0.11 0.79 -0.75 4.49 4.68 2bw2A17 SER 25 HB2 0.17 -0.06 0.08 -0.04 3.95 4.09 2bw2A17 SER 25 HB3 0.17 0.00 0.14 -0.04 3.93 4.20 2bw2A17 ILE 26 H 0.00 0.17 0.20 -0.55 8.25 8.07 2bw2A17 ILE 26 HA 0.02 0.21 0.97 -0.75 4.18 4.63 2bw2A17 ILE 26 HB -0.03 -0.03 0.16 -0.04 1.89 1.96 2bw2A17 ILE 26 HG12 0.03 0.10 -0.11 -0.04 1.49 1.47 2bw2A17 ILE 26 HG13 0.06 0.01 -0.02 -0.04 1.21 1.22 2bw2A17 ILE 26 HG23 0.01 -0.01 -0.15 -0.04 0.93 0.74 2bw2A17 ILE 26 HD13 0.06 0.01 -0.17 -0.04 0.88 0.73 2bw2A17 GLU 27 H -0.01 0.73 0.30 -0.55 8.60 9.07 2bw2A17 GLU 27 HA -0.20 0.16 0.96 -0.75 4.29 4.46 2bw2A17 GLU 27 HB2 0.02 -0.01 -0.04 -0.04 2.09 2.01 2bw2A17 GLU 27 HB3 0.05 0.08 0.14 -0.04 1.99 2.21 2bw2A17 GLU 27 HG2 0.04 -0.01 -0.08 -0.04 2.34 2.25 2bw2A17 GLU 27 HG3 0.01 0.00 -0.31 -0.04 2.34 2.00 2bw2A17 HIS 28 H -0.05 0.21 0.16 -0.55 8.41 8.18 2bw2A17 HIS 28 HA 0.03 0.31 1.08 -0.75 4.63 5.29 2bw2A17 HIS 28 HB2 0.15 -0.03 0.16 -0.04 3.26 3.50 2bw2A17 HIS 28 HB3 0.38 0.03 0.02 -0.04 3.20 3.59 2bw2A17 HIS 28 HD2 0.08 0.08 -0.16 -0.04 6.97 6.92 2bw2A17 HIS 28 HE1 0.07 0.00 -0.04 -0.04 7.75 7.73 2bw2A17 LYS 29 H 0.07 0.79 0.37 -0.55 8.42 9.09 2bw2A17 LYS 29 HA 0.06 0.19 1.01 -0.75 4.32 4.82 2bw2A17 LYS 29 HB2 -0.05 -0.02 0.02 -0.04 1.87 1.78 2bw2A17 LYS 29 HB3 -0.04 0.01 -0.03 -0.04 1.79 1.69 2bw2A17 LYS 29 HG2 0.00 0.11 -0.13 -0.04 1.46 1.40 2bw2A17 LYS 29 HG3 -0.02 -0.04 -0.23 -0.04 1.46 1.14 2bw2A17 LYS 29 HD2 -0.04 0.02 -0.03 -0.04 1.69 1.60 2bw2A17 LYS 29 HD3 0.00 -0.00 -0.06 -0.04 1.68 1.58 2bw2A17 LYS 29 HE2 -0.04 -0.01 -0.10 -0.04 2.99 2.80 2bw2A17 LYS 29 HE3 -0.02 -0.01 -0.11 -0.04 2.99 2.80 2bw2A17 HIS 30 H -0.18 0.21 0.16 -0.55 8.41 8.05 2bw2A17 HIS 30 HA 0.06 0.48 1.22 -0.75 4.63 5.64 2bw2A17 HIS 30 HB2 0.01 0.01 -0.01 -0.04 3.26 3.23 2bw2A17 HIS 30 HB3 0.06 0.00 -0.04 -0.04 3.20 3.17 2bw2A17 HIS 30 HD2 -0.01 -0.02 -0.06 -0.04 6.97 6.84 2bw2A17 HIS 30 HE1 0.01 0.01 0.02 -0.04 7.75 7.75 2bw2A17 GLU 31 H 0.03 0.65 0.33 -0.55 8.60 9.06 2bw2A17 GLU 31 HA -0.03 0.18 0.91 -0.75 4.29 4.60 2bw2A17 GLU 31 HB2 -0.04 0.03 0.04 -0.04 2.09 2.07 2bw2A17 GLU 31 HB3 -0.03 0.02 -0.15 -0.04 1.99 1.78 2bw2A17 GLU 31 HG2 0.06 0.02 -0.03 -0.04 2.34 2.35 2bw2A17 GLU 31 HG3 0.04 -0.03 -0.20 -0.04 2.34 2.11 2bw2A17 LYS 32 H -0.09 0.18 0.14 -0.55 8.42 8.09 2bw2A17 LYS 32 HA -0.13 0.44 0.87 -0.75 4.32 4.74 2bw2A17 LYS 32 HB2 -0.14 -0.01 0.13 -0.04 1.87 1.80 2bw2A17 LYS 32 HB3 -0.17 -0.01 -0.15 -0.04 1.79 1.42 2bw2A17 LYS 32 HG2 -0.05 0.00 -0.24 -0.04 1.46 1.13 2bw2A17 LYS 32 HG3 -0.01 -0.01 -0.12 -0.04 1.46 1.27 2bw2A17 LYS 32 HD2 -0.01 0.02 -0.12 -0.04 1.69 1.54 2bw2A17 LYS 32 HD3 0.00 0.01 -0.08 -0.04 1.68 1.58 2bw2A17 LYS 32 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 2bw2A17 LYS 32 HE3 0.04 0.01 -0.03 -0.04 2.99 2.97 2bw2A17 VAL 33 H -0.22 0.70 0.33 -0.55 8.24 8.50 2bw2A17 VAL 33 HA -0.45 0.22 0.96 -0.75 4.13 4.10 2bw2A17 VAL 33 HB -0.08 -0.01 0.01 -0.04 2.12 2.01 2bw2A17 VAL 33 HG13 -0.15 0.07 -0.09 -0.04 0.97 0.75 2bw2A17 VAL 33 HG23 -0.19 -0.04 -0.42 -0.04 0.95 0.26 2bw2A17 PHE 34 H -0.30 0.13 0.14 -0.55 8.34 7.76 2bw2A17 PHE 34 HA -0.04 0.22 0.63 -0.75 4.62 4.68 2bw2A17 PHE 34 HB2 -0.01 -0.07 0.09 -0.04 3.15 3.12 2bw2A17 PHE 34 HB3 -0.03 0.11 0.03 -0.04 3.06 3.13 2bw2A17 PHE 34 HD2 -0.04 0.02 -0.06 -0.04 7.28 7.16 2bw2A17 PHE 34 HE2 -0.04 -0.00 -0.03 -0.04 7.38 7.28 2bw2A17 PHE 34 HZ -0.02 -0.00 -0.01 -0.04 7.32 7.24 2bw2A17 SER 35 H 0.07 0.07 0.06 -0.55 8.46 8.11 2bw2A17 SER 35 HA 0.04 0.30 0.92 -0.75 4.49 5.00 2bw2A17 SER 35 HB2 0.09 0.19 -0.06 -0.04 3.95 4.14 2bw2A17 SER 35 HB3 0.08 -0.04 0.14 -0.04 3.93 4.07 2bw2A17 MET 36 H -0.02 0.31 0.10 -0.55 8.47 8.31 2bw2A17 MET 36 HA -0.26 0.12 0.52 -0.75 4.52 4.14 2bw2A17 MET 36 HB2 -0.00 -0.00 0.12 -0.04 2.15 2.23 2bw2A17 MET 36 HB3 -0.12 0.07 0.01 -0.04 2.03 1.95 2bw2A17 MET 36 HG2 -0.17 -0.02 -0.06 -0.04 2.63 2.35 2bw2A17 MET 36 HG3 -0.12 0.13 -0.06 -0.04 2.56 2.48 2bw2A17 MET 36 HE3 -1.11 -0.01 -0.04 -0.04 2.10 0.90 2bw2A17 ASP 37 H 0.07 0.09 -0.19 -0.55 8.40 7.82 2bw2A17 ASP 37 HA 0.44 0.14 0.34 -0.75 4.63 4.79 2bw2A17 ASP 37 HB2 0.16 0.04 0.07 -0.04 2.71 2.95 2bw2A17 ASP 37 HB3 0.11 -0.01 0.01 -0.04 2.70 2.77 2bw2A17 ASP 38 H 0.05 0.05 -0.51 -0.55 8.40 7.44 2bw2A17 ASP 38 HA 0.06 0.13 0.51 -0.75 4.63 4.58 2bw2A17 ASP 38 HB2 0.06 -0.01 0.08 -0.04 2.71 2.80 2bw2A17 ASP 38 HB3 0.04 0.16 0.18 -0.04 2.70 3.04 2bw2A17 PHE 39 H 0.00 0.28 -0.21 -0.55 8.34 7.86 2bw2A17 PHE 39 HA -0.11 0.06 0.37 -0.75 4.62 4.19 2bw2A17 PHE 39 HB2 -0.33 -0.05 0.08 -0.04 3.15 2.81 2bw2A17 PHE 39 HB3 -0.73 0.19 0.21 -0.04 3.06 2.68 2bw2A17 PHE 39 HD2 -1.01 0.01 -0.18 -0.04 7.28 6.06 2bw2A17 PHE 39 HE2 -0.34 0.01 -0.14 -0.04 7.38 6.86 2bw2A17 PHE 39 HZ -0.38 -0.00 -0.15 -0.04 7.32 6.74 2bw2A17 TRP 40 H -0.12 0.54 -0.16 -0.55 7.97 7.68 2bw2A17 TRP 40 HA 0.19 0.06 0.30 -0.75 4.62 4.41 2bw2A17 TRP 40 HB2 0.12 0.07 0.07 -0.04 3.23 3.45 2bw2A17 TRP 40 HB3 0.14 0.01 -0.02 -0.04 3.23 3.32 2bw2A17 TRP 40 HD1 0.10 -0.11 -0.17 -0.04 7.22 7.00 2bw2A17 TRP 40 HE1 0.05 -0.05 -0.13 -0.04 10.20 10.03 2bw2A17 TRP 40 HE3 0.49 0.02 -0.10 -0.04 7.59 7.96 2bw2A17 TRP 40 HZ2 -0.02 0.01 -0.08 -0.04 7.44 7.31 2bw2A17 TRP 40 HZ3 0.18 0.00 -0.13 -0.04 7.13 7.14 2bw2A17 TRP 40 HH2 -0.04 -0.02 -0.11 -0.04 7.19 6.98 2bw2A17 ALA 41 H 0.18 0.30 -0.38 -0.55 8.40 7.96 2bw2A17 ALA 41 HA 0.11 0.06 0.46 -0.75 4.34 4.21 2bw2A17 ALA 41 HB3 0.06 0.02 0.12 -0.04 1.41 1.57 2bw2A17 ALA 42 H -0.06 0.42 -0.31 -0.55 8.40 7.91 2bw2A17 ALA 42 HA -0.19 0.02 0.35 -0.75 4.34 3.77 2bw2A17 ALA 42 HB3 -0.31 0.02 0.10 -0.04 1.41 1.17 2bw2A17 TYR 43 H -0.14 0.42 -0.32 -0.55 8.29 7.69 2bw2A17 TYR 43 HA -0.13 0.15 0.73 -0.75 4.56 4.55 2bw2A17 TYR 43 HB2 -1.00 0.06 -0.01 -0.04 3.06 2.06 2bw2A17 TYR 43 HB3 -1.77 -0.09 0.10 -0.04 2.98 1.18 2bw2A17 TYR 43 HD2 -2.11 0.12 -0.06 -0.04 7.15 5.05 2bw2A17 TYR 43 HE2 -0.81 -0.03 -0.10 -0.04 6.85 5.86 2bw2A17 ALA 44 H 0.02 0.25 -0.59 -0.55 8.40 7.54 2bw2A17 ALA 44 HA 0.16 0.01 0.58 -0.75 4.34 4.34 2bw2A17 ALA 44 HB3 0.08 0.02 0.19 -0.04 1.41 1.66 2bw2A17 GLY 45 H 0.18 0.50 0.42 -0.55 8.43 8.98 2bw2A17 GLY 45 HA2 0.00 0.10 0.61 -0.51 4.01 4.21 2bw2A17 GLY 45 HA3 0.04 -0.03 0.23 -0.51 4.01 3.74 2bw2A17 TRP 46 H 0.39 0.29 0.01 -0.55 7.97 8.11 2bw2A17 TRP 46 HA 0.02 0.06 0.64 -0.75 4.62 4.59 2bw2A17 TRP 46 HB2 -0.60 0.09 0.09 -0.04 3.23 2.77 2bw2A17 TRP 46 HB3 0.09 -0.06 -0.07 -0.04 3.23 3.15 2bw2A17 TRP 46 HD1 -0.23 0.02 -0.06 -0.04 7.22 6.92 2bw2A17 TRP 46 HE1 -0.26 0.05 -0.04 -0.04 10.20 9.91 2bw2A17 TRP 46 HE3 0.09 -0.07 -0.51 -0.04 7.59 7.06 2bw2A17 TRP 46 HZ2 -0.03 -0.00 -0.07 -0.04 7.44 7.30 2bw2A17 TRP 46 HZ3 0.03 0.03 -0.10 -0.04 7.13 7.04 2bw2A17 TRP 46 HH2 0.02 -0.01 -0.10 -0.04 7.19 7.06 2bw2A17 THR 47 H 0.28 0.71 0.43 -0.55 8.28 9.15 2bw2A17 THR 47 HA 0.20 0.09 0.60 -0.75 4.39 4.53 2bw2A17 THR 47 HB 0.15 -0.11 0.25 -0.04 4.32 4.56 2bw2A17 THR 47 HG23 0.07 0.01 -0.11 -0.04 1.22 1.15 2bw2A17 LEU 48 H 0.21 0.20 0.20 -0.55 8.37 8.44 2bw2A17 LEU 48 HA -0.33 0.10 0.73 -0.75 4.35 4.10 2bw2A17 LEU 48 HB2 0.11 0.05 0.09 -0.04 1.64 1.85 2bw2A17 LEU 48 HB3 -0.04 -0.01 0.16 -0.04 1.64 1.71 2bw2A17 LEU 48 HG -0.31 -0.03 -0.07 -0.04 1.64 1.20 2bw2A17 LEU 48 HD13 -0.17 -0.01 -0.35 -0.04 0.93 0.35 2bw2A17 LEU 48 HD23 -0.60 0.03 -0.10 -0.04 0.89 0.17 2bw2A17 VAL 49 H -0.12 0.63 0.45 -0.55 8.24 8.65 2bw2A17 VAL 49 HA -0.01 0.15 0.84 -0.75 4.13 4.35 2bw2A17 VAL 49 HB -0.01 -0.01 0.07 -0.04 2.12 2.13 2bw2A17 VAL 49 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.87 2bw2A17 VAL 49 HG23 0.05 0.03 -0.08 -0.04 0.95 0.91 2bw2A17 GLU 50 H -0.12 0.42 0.33 -0.55 8.60 8.68 2bw2A17 GLU 50 HA -0.06 0.11 0.36 -0.75 4.29 3.95 2bw2A17 GLU 50 HB2 0.01 0.00 0.12 -0.04 2.09 2.18 2bw2A17 GLU 50 HB3 -0.00 0.19 0.01 -0.04 1.99 2.15 2bw2A17 GLU 50 HG2 0.03 -0.06 -0.15 -0.04 2.34 2.12 2bw2A17 GLU 50 HG3 0.09 -0.05 -0.25 -0.04 2.34 2.09 2bw2A17 GLN 51 H -0.02 0.31 0.21 -0.55 8.47 8.42 2bw2A17 GLN 51 HA -0.00 0.16 0.78 -0.75 4.36 4.55 2bw2A17 GLN 51 HB2 0.14 0.03 0.01 -0.04 2.15 2.29 2bw2A17 GLN 51 HB3 0.04 0.03 -0.04 -0.04 2.02 2.01 2bw2A17 GLN 51 HG2 -0.09 -0.02 -0.04 -0.04 2.40 2.21 2bw2A17 GLN 51 HG3 -0.00 -0.00 -0.04 -0.04 2.39 2.31 2bw2A17 GLN 51 HE21 0.10 0.00 -0.06 -0.04 6.97 6.97 2bw2A17 GLN 51 HE22 0.11 -0.03 -0.07 -0.04 7.69 7.65 2bw2A17 LYS 52 H 0.10 0.89 0.17 -0.55 8.42 9.02 2bw2A17 LYS 52 HA 0.05 0.10 0.67 -0.75 4.32 4.39 2bw2A17 LYS 52 HB2 0.05 -0.02 0.13 -0.04 1.87 1.99 2bw2A17 LYS 52 HB3 0.06 0.11 0.03 -0.04 1.79 1.94 2bw2A17 LYS 52 HG2 0.30 -0.00 -0.12 -0.04 1.46 1.60 2bw2A17 LYS 52 HG3 0.21 -0.10 0.22 -0.04 1.46 1.76 2bw2A17 LYS 52 HD2 -0.18 0.00 -0.03 -0.04 1.69 1.44 2bw2A17 LYS 52 HD3 -0.03 -0.00 0.01 -0.04 1.68 1.62 2bw2A17 LYS 52 HE2 0.03 0.03 -0.06 -0.04 2.99 2.95 2bw2A17 LYS 52 HE3 0.11 -0.01 -0.14 -0.04 2.99 2.90 2bw2A17 LYS 53 H 0.05 0.20 0.02 -0.55 8.42 8.13 2bw2A17 LYS 53 HA 0.03 0.07 0.40 -0.75 4.32 4.07 2bw2A17 LYS 53 HB2 0.03 -0.01 -0.09 -0.04 1.87 1.75 2bw2A17 LYS 53 HB3 0.02 -0.02 0.14 -0.04 1.79 1.89 2bw2A17 LYS 53 HG2 0.02 -0.02 0.08 -0.04 1.46 1.50 2bw2A17 LYS 53 HG3 0.02 0.01 0.02 -0.04 1.46 1.47 2bw2A17 LYS 53 HD2 0.00 0.03 -0.25 -0.04 1.69 1.44 2bw2A17 LYS 53 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.61 2bw2A17 LYS 53 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.94 2bw2A17 LYS 53 HE3 0.01 -0.00 -0.06 -0.04 2.99 2.89 2bw2A17 GLY 54 H 0.04 0.31 0.58 -0.55 8.43 8.81 2bw2A17 GLY 54 HA2 0.00 0.04 0.40 -0.51 4.01 3.94 2bw2A17 GLY 54 HA3 -0.07 0.17 0.85 -0.51 4.01 4.46 2bw2A17 TYR 55 H 0.13 0.62 0.16 -0.55 8.29 8.65 2bw2A17 TYR 55 HA -0.03 0.26 1.20 -0.75 4.56 5.24 2bw2A17 TYR 55 HB2 0.06 -0.01 0.08 -0.04 3.06 3.15 2bw2A17 TYR 55 HB3 0.00 0.01 0.20 -0.04 2.98 3.15 2bw2A17 TYR 55 HD2 0.01 -0.07 -0.11 -0.04 7.15 6.94 2bw2A17 TYR 55 HE2 -0.13 -0.02 -0.15 -0.04 6.85 6.50 2bw2A17 VAL 56 H -0.48 0.76 0.29 -0.55 8.24 8.26 2bw2A17 VAL 56 HA -0.22 0.12 1.08 -0.75 4.13 4.35 2bw2A17 VAL 56 HB -0.09 -0.03 -0.04 -0.04 2.12 1.93 2bw2A17 VAL 56 HG13 -0.11 0.01 -0.16 -0.04 0.97 0.66 2bw2A17 VAL 56 HG23 -0.12 -0.02 -0.33 -0.04 0.95 0.44 2bw2A17 LEU 57 H -0.30 0.82 0.39 -0.55 8.37 8.74 2bw2A17 LEU 57 HA -0.29 0.14 1.22 -0.75 4.35 4.67 2bw2A17 LEU 57 HB2 -0.11 0.01 0.01 -0.04 1.64 1.50 2bw2A17 LEU 57 HB3 -0.08 0.03 0.21 -0.04 1.64 1.75 2bw2A17 LEU 57 HG -0.02 -0.11 -0.10 -0.04 1.64 1.37 2bw2A17 LEU 57 HD13 0.04 0.05 -0.02 -0.04 0.93 0.95 2bw2A17 LEU 57 HD23 0.07 0.00 -0.06 -0.04 0.89 0.86 2bw2A17 PHE 58 H 0.00 0.70 0.41 -0.55 8.34 8.90 2bw2A17 PHE 58 HA 0.11 0.30 0.98 -0.75 4.62 5.26 2bw2A17 PHE 58 HB2 -0.30 -0.01 0.03 -0.04 3.15 2.82 2bw2A17 PHE 58 HB3 0.30 -0.00 -0.12 -0.04 3.06 3.19 2bw2A17 PHE 58 HD2 -0.10 -0.01 -0.47 -0.04 7.28 6.66 2bw2A17 PHE 58 HE2 0.11 0.02 -0.14 -0.04 7.38 7.33 2bw2A17 PHE 58 HZ 0.66 -0.03 -0.12 -0.04 7.32 7.79 2bw2A17 ARG 59 H 0.44 0.60 0.34 -0.55 8.46 9.29 2bw2A17 ARG 59 HA 0.36 0.17 1.05 -0.75 4.34 5.16 2bw2A17 ARG 59 HB2 0.09 -0.04 -0.03 -0.04 1.90 1.88 2bw2A17 ARG 59 HB3 0.13 0.02 -0.05 -0.04 1.80 1.87 2bw2A17 ARG 59 HG2 0.14 0.12 0.07 -0.04 1.67 1.96 2bw2A17 ARG 59 HG3 0.10 -0.07 0.00 -0.04 1.67 1.66 2bw2A17 ARG 59 HD2 0.05 0.03 -0.04 -0.04 3.22 3.22 2bw2A17 ARG 59 HD3 0.04 -0.02 -0.07 -0.04 3.22 3.12 2bw2A17 LYS 60 H 0.05 0.89 0.31 -0.55 8.42 9.10 2bw2A17 LYS 60 HA -0.30 0.13 0.88 -0.75 4.32 4.28 2bw2A17 LYS 60 HB2 -2.03 0.01 -0.04 -0.04 1.87 -0.24 2bw2A17 LYS 60 HB3 -1.06 0.06 0.15 -0.04 1.79 0.90 2bw2A17 LYS 60 HG2 -1.01 0.00 -0.06 -0.04 1.46 0.35 2bw2A17 LYS 60 HG3 -0.55 -0.05 -0.28 -0.04 1.46 0.54 2bw2A17 LYS 60 HD2 -0.51 0.01 -0.10 -0.04 1.69 1.04 2bw2A17 LYS 60 HD3 -0.54 0.03 0.00 -0.04 1.68 1.13 2bw2A17 LYS 60 HE2 -1.91 -0.04 -0.09 -0.04 2.99 0.92 2bw2A17 LYS 60 HE3 -1.62 -0.00 -0.08 -0.04 2.99 1.24 2bw2A17 GLN 61 H -0.19 0.26 0.06 -0.55 8.47 8.06 2bw2A17 GLN 61 HA -0.26 0.15 1.20 -0.75 4.36 4.70 2bw2A17 GLN 61 HB2 -0.13 0.23 0.12 -0.04 2.15 2.33 2bw2A17 GLN 61 HB3 -0.10 -0.17 -0.02 -0.04 2.02 1.68 2bw2A17 GLN 61 HG2 -0.08 -0.04 0.12 -0.04 2.40 2.37 2bw2A17 GLN 61 HG3 -0.07 0.02 0.13 -0.04 2.39 2.44 2bw2A17 GLN 61 HE21 -0.01 -0.05 -0.07 -0.04 6.97 6.80 2bw2A17 GLN 61 HE22 0.01 0.04 -0.04 -0.04 7.69 7.65 2bw2A17 MET 62 H -0.29 0.20 -0.08 -0.55 8.47 7.75 2bw2A17 MET 62 HA -0.14 0.13 0.66 -0.75 4.52 4.41 2bw2A17 MET 62 HB2 -0.14 -0.02 0.09 -0.04 2.15 2.05 2bw2A17 MET 62 HB3 -0.16 0.12 0.05 -0.04 2.03 2.00 2bw2A17 MET 62 HG2 -0.23 0.04 -0.06 -0.04 2.63 2.33 2bw2A17 MET 62 HG3 -0.30 -0.09 -0.31 -0.04 2.56 1.81 2bw2A17 MET 62 HE3 -0.28 0.00 -0.10 -0.04 2.10 1.68 2bw2A17 ASP 63 H -0.13 0.49 0.19 -0.55 8.40 8.40 2bw2A17 ASP 63 HA -0.04 0.07 0.32 -0.75 4.63 4.23 2bw2A17 ASP 63 HB2 -0.16 0.17 -0.21 -0.04 2.71 2.47 2bw2A17 ASP 63 HB3 -0.12 -0.01 -0.23 -0.04 2.70 2.30 2bw2A17 ASP 64 H 0.06 0.16 0.06 -0.55 8.40 8.13 2bw2A17 ASP 64 HA 0.00 0.32 1.15 -0.75 4.63 5.35 2bw2A17 ASP 64 HB2 0.00 -0.06 0.18 -0.04 2.71 2.80 2bw2A17 ASP 64 HB3 0.01 0.08 0.08 -0.04 2.70 2.83 2bw2A17 ILE 65 H 0.04 0.18 0.22 -0.55 8.25 8.13 2bw2A17 ILE 65 HA 0.03 0.02 1.17 -0.75 4.18 4.65 2bw2A17 ILE 65 HB -0.08 0.00 0.14 -0.04 1.89 1.91 2bw2A17 ILE 65 HG12 0.02 -0.11 0.15 -0.04 1.49 1.51 2bw2A17 ILE 65 HG13 0.05 0.18 -0.13 -0.04 1.21 1.27 2bw2A17 ILE 65 HG23 -0.21 -0.01 -0.07 -0.04 0.93 0.59 2bw2A17 ILE 65 HD13 0.10 0.00 -0.01 -0.04 0.88 0.93 2bw2A17 SER 66 H -0.14 0.00 0.16 -0.55 8.46 7.94 2bw2A17 SER 66 HA -0.90 0.20 0.29 -0.75 4.49 3.33 2bw2A17 SER 66 HB2 -0.52 0.06 0.08 -0.04 3.95 3.53 2bw2A17 SER 66 HB3 -0.73 0.09 0.10 -0.04 3.93 3.34 2bw2A17 PRO 67 HA -0.07 0.14 0.47 -0.51 4.44 4.47 2bw2A17 PRO 67 HB2 -0.07 0.08 0.01 -0.04 2.28 2.27 2bw2A17 PRO 67 HB3 -0.05 0.08 0.13 -0.04 2.02 2.13 2bw2A17 PRO 67 HG2 -0.12 0.03 0.09 -0.04 2.03 1.99 2bw2A17 PRO 67 HG3 -0.07 0.11 0.08 -0.04 2.03 2.11 2bw2A17 PRO 67 HD2 -0.46 0.07 0.22 -0.04 3.68 3.47 2bw2A17 PRO 67 HD3 -0.18 0.21 0.16 -0.04 3.65 3.80 2bw2A17 LEU 68 H -0.16 0.08 -0.29 -0.55 8.37 7.45 2bw2A17 LEU 68 HA -0.05 0.16 0.21 -0.75 4.35 3.91 2bw2A17 LEU 68 HB2 -0.11 0.01 0.05 -0.04 1.64 1.55 2bw2A17 LEU 68 HB3 -0.07 -0.03 -0.04 -0.04 1.64 1.45 2bw2A17 LEU 68 HG -0.07 0.05 -0.04 -0.04 1.64 1.54 2bw2A17 LEU 68 HD13 0.02 -0.00 -0.10 -0.04 0.93 0.81 2bw2A17 LEU 68 HD23 -0.05 0.02 -0.02 -0.04 0.89 0.81 2bw2A17 SER 69 H -0.06 0.09 -0.35 -0.55 8.46 7.60 2bw2A17 SER 69 HA 0.09 0.08 0.33 -0.75 4.49 4.23 2bw2A17 SER 69 HB2 0.21 0.06 0.08 -0.04 3.95 4.26 2bw2A17 SER 69 HB3 0.02 -0.11 0.10 -0.04 3.93 3.90 2bw2A17 LYS 70 H -0.05 0.27 -0.49 -0.55 8.42 7.60 2bw2A17 LYS 70 HA -0.87 0.10 0.41 -0.75 4.32 3.21 2bw2A17 LYS 70 HB2 -0.13 0.14 0.08 -0.04 1.87 1.92 2bw2A17 LYS 70 HB3 -0.27 0.02 0.10 -0.04 1.79 1.59 2bw2A17 LYS 70 HG2 -0.05 -0.01 0.01 -0.04 1.46 1.37 2bw2A17 LYS 70 HG3 -0.29 -0.00 -0.03 -0.04 1.46 1.10 2bw2A17 LYS 70 HD2 0.24 -0.11 -0.05 -0.04 1.69 1.72 2bw2A17 LYS 70 HD3 0.12 -0.15 -0.10 -0.04 1.68 1.51 2bw2A17 LYS 70 HE2 0.01 0.17 -0.18 -0.04 2.99 2.95 2bw2A17 LYS 70 HE3 -0.03 0.10 0.08 -0.04 2.99 3.09 2bw2A17 VAL 71 H -0.08 0.35 -0.46 -0.55 8.24 7.50 2bw2A17 VAL 71 HA -0.10 0.19 0.87 -0.75 4.13 4.34 2bw2A17 VAL 71 HB -0.03 -0.01 0.07 -0.04 2.12 2.11 2bw2A17 VAL 71 HG13 -0.05 -0.00 -0.03 -0.04 0.97 0.85 2bw2A17 VAL 71 HG23 0.01 0.07 -0.05 -0.04 0.95 0.94 2bw2A17 ASN 72 H -0.00 0.20 0.01 -0.55 8.53 8.19 2bw2A17 ASN 72 HA 0.05 0.16 0.46 -0.75 4.76 4.68 2bw2A17 ASN 72 HB2 0.22 -0.02 0.10 -0.04 2.88 3.14 2bw2A17 ASN 72 HB3 0.09 0.14 -0.41 -0.04 2.79 2.58 2bw2A17 ASN 72 HD21 0.16 0.04 -0.16 -0.04 7.03 7.03 2bw2A17 ASN 72 HD22 0.23 0.00 -0.21 -0.04 7.74 7.72 2bw2A17 GLY 73 H 0.04 0.43 0.19 -0.55 8.43 8.54 2bw2A17 GLY 73 HA2 0.21 -0.06 0.45 -0.51 4.01 4.10 2bw2A17 GLY 73 HA3 0.20 0.04 0.52 -0.51 4.01 4.26 2bw2A17 TYR 74 H 0.30 0.28 0.26 -0.55 8.29 8.58 2bw2A17 TYR 74 HA 0.15 0.27 0.86 -0.75 4.56 5.08 2bw2A17 TYR 74 HB2 0.15 0.23 0.07 -0.04 3.06 3.47 2bw2A17 TYR 74 HB3 0.12 -0.05 -0.08 -0.04 2.98 2.93 2bw2A17 TYR 74 HD2 0.09 -0.05 -0.34 -0.04 7.15 6.80 2bw2A17 TYR 74 HE2 0.05 -0.02 -0.17 -0.04 6.85 6.68 2bw2A17 ILE 75 H 0.20 0.14 0.26 -0.55 8.25 8.30 2bw2A17 ILE 75 HA 0.27 0.12 1.03 -0.75 4.18 4.84 2bw2A17 ILE 75 HB 0.11 -0.10 0.27 -0.04 1.89 2.13 2bw2A17 ILE 75 HG12 0.24 0.09 0.03 -0.04 1.49 1.81 2bw2A17 ILE 75 HG13 0.23 -0.09 0.03 -0.04 1.21 1.34 2bw2A17 ILE 75 HG23 0.08 0.03 -0.15 -0.04 0.93 0.84 2bw2A17 ILE 75 HD13 -0.13 -0.02 -0.01 -0.04 0.88 0.68 2bw2A17 GLY 76 H 0.35 0.60 0.40 -0.55 8.43 9.23 2bw2A17 GLY 76 HA2 0.31 -0.02 0.22 -0.51 4.01 4.01 2bw2A17 GLY 76 HA3 0.16 0.50 1.12 -0.51 4.01 5.29 2bw2A17 VAL 77 H 0.10 0.57 0.06 -0.55 8.24 8.41 2bw2A17 VAL 77 HA 0.20 0.70 1.45 -0.75 4.13 5.73 2bw2A17 VAL 77 HB 0.10 -0.20 -0.08 -0.04 2.12 1.90 2bw2A17 VAL 77 HG13 0.11 -0.01 -0.38 -0.04 0.97 0.65 2bw2A17 VAL 77 HG23 0.05 -0.02 -0.26 -0.04 0.95 0.68 2bw2A17 SER 78 H 0.14 0.20 0.31 -0.55 8.46 8.57 2bw2A17 SER 78 HA 0.02 0.34 0.89 -0.75 4.49 4.98 2bw2A17 SER 78 HB2 0.09 -0.12 0.10 -0.04 3.95 3.98 2bw2A17 SER 78 HB3 0.06 -0.01 0.14 -0.04 3.93 4.08 2bw2A17 ASP 79 H 0.02 0.22 0.14 -0.55 8.40 8.23 2bw2A17 ASP 79 HA 0.01 0.11 0.25 -0.75 4.63 4.24 2bw2A17 ASP 79 HB2 0.01 -0.01 0.11 -0.04 2.71 2.78 2bw2A17 ASP 79 HB3 0.01 0.03 0.06 -0.04 2.70 2.76 2bw2A17 ASN 80 H 0.04 0.03 -0.47 -0.55 8.53 7.59 2bw2A17 ASN 80 HA 0.02 0.19 0.77 -0.75 4.76 4.99 2bw2A17 ASN 80 HB2 0.04 -0.03 0.00 -0.04 2.88 2.86 2bw2A17 ASN 80 HB3 0.04 0.04 0.11 -0.04 2.79 2.94 2bw2A17 ASN 80 HD21 0.03 -0.05 -0.04 -0.04 7.03 6.93 2bw2A17 ASN 80 HD22 0.02 0.05 -0.06 -0.04 7.74 7.71 2bw2A17 GLY 81 H 0.04 0.49 -0.24 -0.55 8.43 8.17 2bw2A17 GLY 81 HA2 0.05 0.45 0.58 -0.51 4.01 4.57 2bw2A17 GLY 81 HA3 0.05 0.04 0.27 -0.51 4.01 3.86 2bw2A17 VAL 82 H 0.09 0.16 -0.01 -0.55 8.24 7.93 2bw2A17 VAL 82 HA 0.12 0.30 0.79 -0.75 4.13 4.58 2bw2A17 VAL 82 HB 0.14 -0.17 0.23 -0.04 2.12 2.28 2bw2A17 VAL 82 HG13 0.08 0.04 -0.09 -0.04 0.97 0.96 2bw2A17 VAL 82 HG23 0.08 -0.01 -0.07 -0.04 0.95 0.91 2bw2A17 ILE 83 H 0.16 0.74 0.31 -0.55 8.25 8.91 2bw2A17 ILE 83 HA 0.18 0.11 0.14 -0.75 4.18 3.85 2bw2A17 ILE 83 HB 0.27 -0.41 0.24 -0.04 1.89 1.96 2bw2A17 ILE 83 HG12 0.26 0.18 -0.15 -0.04 1.49 1.73 2bw2A17 ILE 83 HG13 0.39 -0.03 -0.10 -0.04 1.21 1.43 2bw2A17 ILE 83 HG23 0.21 0.01 0.04 -0.04 0.93 1.15 2bw2A17 ILE 83 HD13 0.15 -0.02 -0.22 -0.04 0.88 0.76 2bw2A17 SER 84 H 0.18 0.70 0.32 -0.55 8.46 9.12 2bw2A17 SER 84 HA -0.01 0.01 0.73 -0.75 4.49 4.47 2bw2A17 SER 84 HB2 -0.06 -0.08 0.09 -0.04 3.95 3.86 2bw2A17 SER 84 HB3 -0.11 0.11 0.09 -0.04 3.93 3.98 2bw2A17 THR 85 H -0.11 0.09 0.28 -0.55 8.28 7.99 2bw2A17 THR 85 HA 0.23 0.13 1.29 -0.75 4.39 5.28 2bw2A17 THR 85 HB 0.21 -0.01 0.12 -0.04 4.32 4.60 2bw2A17 THR 85 HG23 0.45 0.01 -0.01 -0.04 1.22 1.63 2bw2A17 PHE 86 H 0.35 0.84 0.44 -0.55 8.34 9.41 2bw2A17 PHE 86 HA 0.09 0.21 1.13 -0.75 4.62 5.30 2bw2A17 PHE 86 HB2 0.03 0.12 -0.08 -0.04 3.15 3.19 2bw2A17 PHE 86 HB3 -0.07 0.03 -0.12 -0.04 3.06 2.85 2bw2A17 PHE 86 HD2 0.01 -0.01 -0.23 -0.04 7.28 7.00 2bw2A17 PHE 86 HE2 0.02 0.14 -0.37 -0.04 7.38 7.13 2bw2A17 PHE 86 HZ 0.02 -0.06 -0.19 -0.04 7.32 7.05 2bw2A17 HIS 87 H 0.10 0.17 0.11 -0.55 8.41 8.24 2bw2A17 HIS 87 HA 0.18 0.17 0.97 -0.75 4.63 5.20 2bw2A17 HIS 87 HB2 0.08 0.01 0.02 -0.04 3.26 3.33 2bw2A17 HIS 87 HB3 0.08 -0.08 0.01 -0.04 3.20 3.16 2bw2A17 HIS 87 HD2 0.06 0.02 0.09 -0.04 6.97 7.11 2bw2A17 HIS 87 HE1 0.05 0.01 0.04 -0.04 7.75 7.81 2bw2A17 GLY 88 H 0.36 0.57 0.21 -0.55 8.43 9.03 2bw2A17 GLY 88 HA2 -0.01 0.14 0.81 -0.51 4.01 4.44 2bw2A17 GLY 88 HA3 0.13 0.02 0.30 -0.51 4.01 3.95 2bw2A17 ARG 89 H -0.30 0.03 0.07 -0.55 8.46 7.71 2bw2A17 ARG 89 HA -0.69 0.22 0.38 -0.75 4.34 3.49 2bw2A17 ARG 89 HB2 -0.20 -0.11 0.08 -0.04 1.90 1.62 2bw2A17 ARG 89 HB3 -0.23 0.11 -0.05 -0.04 1.80 1.60 2bw2A17 ARG 89 HG2 -0.35 -0.10 0.07 -0.04 1.67 1.25 2bw2A17 ARG 89 HG3 -0.15 -0.07 0.04 -0.04 1.67 1.44 2bw2A17 ARG 89 HD2 -0.17 0.03 0.10 -0.04 3.22 3.14 2bw2A17 ARG 89 HD3 -0.60 0.17 0.10 -0.04 3.22 2.86 2bw2A17 PRO 90 HA -0.57 -0.02 0.37 -0.51 4.44 3.71 2bw2A17 PRO 90 HB2 -0.43 0.05 -0.01 -0.04 2.28 1.85 2bw2A17 PRO 90 HB3 -0.55 -0.07 -0.05 -0.04 2.02 1.31 2bw2A17 PRO 90 HG2 -0.10 0.34 -0.15 -0.04 2.03 2.07 2bw2A17 PRO 90 HG3 0.03 -0.06 -0.16 -0.04 2.03 1.81 2bw2A17 PRO 90 HD2 -0.21 0.33 -0.09 -0.04 3.68 3.66 2bw2A17 PRO 90 HD3 -0.23 0.12 0.07 -0.04 3.65 3.58 2bw2A17 GLU 91 H -0.36 0.25 0.26 -0.55 8.60 8.20 2bw2A17 GLU 91 HA -0.18 0.24 0.73 -0.75 4.29 4.32 2bw2A17 GLU 91 HB2 -0.10 -0.06 0.09 -0.04 2.09 1.98 2bw2A17 GLU 91 HB3 -0.14 0.10 -0.15 -0.04 1.99 1.77 2bw2A17 GLU 91 HG2 -0.15 0.24 0.04 -0.04 2.34 2.42 2bw2A17 GLU 91 HG3 -0.10 -0.29 -0.16 -0.04 2.34 1.75 2bw2A17 PRO 92 HA -0.05 0.12 0.34 -0.51 4.44 4.34 2bw2A17 PRO 92 HB2 -0.02 0.05 0.01 -0.04 2.28 2.29 2bw2A17 PRO 92 HB3 -0.03 -0.00 0.11 -0.04 2.02 2.06 2bw2A17 PRO 92 HG2 -0.04 0.03 0.05 -0.04 2.03 2.04 2bw2A17 PRO 92 HG3 -0.04 0.04 0.08 -0.04 2.03 2.07 2bw2A17 PRO 92 HD2 -0.08 0.09 0.22 -0.04 3.68 3.87 2bw2A17 PRO 92 HD3 -0.09 0.18 0.18 -0.04 3.65 3.88 2bw2A17 ALA 93 H -0.06 0.03 -0.41 -0.55 8.40 7.42 2bw2A17 ALA 93 HA -0.00 0.14 0.62 -0.75 4.34 4.34 2bw2A17 ALA 93 HB3 -0.02 -0.01 0.04 -0.04 1.41 1.38 2bw2A17 SER 94 H -0.06 0.27 -0.44 -0.55 8.46 7.69 2bw2A17 SER 94 HA -0.01 0.14 0.76 -0.75 4.49 4.62 2bw2A17 SER 94 HB2 -0.12 -0.01 0.06 -0.04 3.95 3.83 2bw2A17 SER 94 HB3 -0.10 0.11 0.06 -0.04 3.93 3.95 2bw2A17 GLU 95 H 0.12 0.14 0.15 -0.55 8.60 8.47 2bw2A17 GLU 95 HA 0.17 0.31 1.06 -0.75 4.29 5.08 2bw2A17 GLU 95 HB2 0.09 0.07 0.02 -0.04 2.09 2.23 2bw2A17 GLU 95 HB3 0.11 0.02 -0.16 -0.04 1.99 1.92 2bw2A17 GLU 95 HG2 0.29 -0.07 0.06 -0.04 2.34 2.58 2bw2A17 GLU 95 HG3 0.17 0.00 -0.18 -0.04 2.34 2.29 2bw2A17 PRO 96 HA -0.81 0.11 0.65 -0.51 4.44 3.88 2bw2A17 PRO 96 HB2 -0.13 0.06 -0.01 -0.04 2.28 2.16 2bw2A17 PRO 96 HB3 -0.27 0.01 0.11 -0.04 2.02 1.83 2bw2A17 PRO 96 HG2 0.03 0.01 0.06 -0.04 2.03 2.09 2bw2A17 PRO 96 HG3 0.16 0.03 0.03 -0.04 2.03 2.20 2bw2A17 PRO 96 HD2 0.04 0.09 0.20 -0.04 3.68 3.97 2bw2A17 PRO 96 HD3 0.15 0.22 0.22 -0.04 3.65 4.20 2bw2A17 ILE 97 H -0.34 0.34 0.36 -0.55 8.25 8.07 2bw2A17 ILE 97 HA -0.05 0.10 0.54 -0.75 4.18 4.02 2bw2A17 ILE 97 HB -0.09 -0.01 0.11 -0.04 1.89 1.85 2bw2A17 ILE 97 HG12 0.07 -0.03 0.00 -0.04 1.49 1.49 2bw2A17 ILE 97 HG13 -0.05 0.18 0.18 -0.04 1.21 1.49 2bw2A17 ILE 97 HG23 -0.02 0.03 0.01 -0.04 0.93 0.91 2bw2A17 ILE 97 HD13 0.11 -0.06 -0.22 -0.04 0.88 0.68 2bw2A17 GLN 98 H -0.22 0.11 0.16 -0.55 8.47 7.98 2bw2A17 GLN 98 HA -0.15 0.16 0.48 -0.75 4.36 4.09 2bw2A17 GLN 98 HB2 -0.29 -0.02 0.11 -0.04 2.15 1.91 2bw2A17 GLN 98 HB3 -0.21 0.25 -0.20 -0.04 2.02 1.83 2bw2A17 GLN 98 HG2 -0.88 -0.06 -0.26 -0.04 2.40 1.16 2bw2A17 GLN 98 HG3 -0.89 0.02 -0.04 -0.04 2.39 1.44 2bw2A17 GLN 98 HE21 -0.15 0.32 -0.15 -0.04 6.97 6.95 2bw2A17 GLN 98 HE22 -0.08 -0.04 0.11 -0.04 7.69 7.64 2bw2A17 SER 99 H -0.27 0.27 0.03 -0.55 8.46 7.94 2bw2A17 SER 99 HA -0.18 0.07 0.41 -0.75 4.49 4.04 2bw2A17 SER 99 HB2 -0.08 0.01 0.01 -0.04 3.95 3.85 2bw2A17 SER 99 HB3 -0.04 0.01 -0.10 -0.04 3.93 3.76 2bw2A17 PHE 100 H -0.12 0.25 -0.08 -0.55 8.34 7.84 2bw2A17 PHE 100 HA -0.32 0.15 0.76 -0.75 4.62 4.45 2bw2A17 PHE 100 HB2 -0.14 0.04 0.22 -0.04 3.15 3.23 2bw2A17 PHE 100 HB3 -0.63 -0.00 0.04 -0.04 3.06 2.43 2bw2A17 PHE 100 HD2 -0.07 0.25 0.08 -0.04 7.28 7.51 2bw2A17 PHE 100 HE2 0.16 0.01 -0.08 -0.04 7.38 7.43 2bw2A17 PHE 100 HZ 0.15 0.07 -0.15 -0.04 7.32 7.34 2bw2A17 PHE 101 H 0.13 0.07 0.14 -0.55 8.34 8.13 2bw2A17 PHE 101 HA 0.08 0.24 0.70 -0.75 4.62 4.89 2bw2A17 PHE 101 HB2 0.09 -0.05 -0.15 -0.04 3.15 3.00 2bw2A17 PHE 101 HB3 0.07 0.03 0.02 -0.04 3.06 3.15 2bw2A17 PHE 101 HD2 0.07 -0.01 -0.06 -0.04 7.28 7.24 2bw2A17 PHE 101 HE2 0.01 0.01 -0.03 -0.04 7.38 7.33 2bw2A17 PHE 101 HZ 0.03 -0.01 -0.03 -0.04 7.32 7.26 2bw2A17 GLN 102 H 0.26 0.36 0.07 -0.55 8.47 8.62 2bw2A17 GLN 102 HA 0.13 0.18 0.57 -0.75 4.36 4.49 2bw2A17 GLN 102 HB2 0.10 -0.03 -0.13 -0.04 2.15 2.05 2bw2A17 GLN 102 HB3 0.10 0.02 0.06 -0.04 2.02 2.16 2bw2A17 GLN 102 HG2 0.07 0.31 -0.12 -0.04 2.40 2.61 2bw2A17 GLN 102 HG3 0.07 -0.13 -0.13 -0.04 2.39 2.16 2bw2A17 GLN 102 HE21 0.05 -0.03 -0.07 -0.04 6.97 6.88 2bw2A17 GLN 102 HE22 0.04 -0.01 -0.04 -0.04 7.69 7.64 2bw2A17 ILE 103 H 0.10 0.53 0.25 -0.55 8.25 8.58 2bw2A17 ILE 103 HA 0.06 0.15 0.87 -0.75 4.18 4.49 2bw2A17 ILE 103 HB 0.09 0.02 0.07 -0.04 1.89 2.04 2bw2A17 ILE 103 HG12 0.09 0.14 0.03 -0.04 1.49 1.71 2bw2A17 ILE 103 HG13 0.01 -0.06 -0.46 -0.04 1.21 0.66 2bw2A17 ILE 103 HG23 0.11 0.03 -0.18 -0.04 0.93 0.85 2bw2A17 ILE 103 HD13 0.11 -0.01 -0.07 -0.04 0.88 0.88 2bw2A17 ASP 104 H 0.01 0.69 0.11 -0.55 8.40 8.66 2bw2A17 ASP 104 HA -0.01 0.11 0.65 -0.75 4.63 4.63 2bw2A17 ASP 104 HB2 -0.01 0.18 0.17 -0.04 2.71 3.00 2bw2A17 ASP 104 HB3 -0.04 -0.14 -0.02 -0.04 2.70 2.47 2bw2A17 LEU 105 H -0.02 0.31 0.17 -0.55 8.37 8.28 2bw2A17 LEU 105 HA -0.10 0.08 0.37 -0.75 4.35 3.95 2bw2A17 LEU 105 HB2 -0.02 0.05 0.10 -0.04 1.64 1.73 2bw2A17 LEU 105 HB3 -0.03 -0.02 0.03 -0.04 1.64 1.57 2bw2A17 LEU 105 HG 0.00 0.08 -0.01 -0.04 1.64 1.68 2bw2A17 LEU 105 HD13 0.00 0.01 -0.08 -0.04 0.93 0.82 2bw2A17 LEU 105 HD23 -0.01 -0.03 -0.11 -0.04 0.89 0.70 2bw2A17 GLU 106 H -0.04 0.03 -0.18 -0.55 8.60 7.86 2bw2A17 GLU 106 HA -0.04 0.16 0.43 -0.75 4.29 4.09 2bw2A17 GLU 106 HB2 -0.02 0.06 0.08 -0.04 2.09 2.17 2bw2A17 GLU 106 HB3 -0.02 -0.01 0.06 -0.04 1.99 1.98 2bw2A17 GLU 106 HG2 -0.02 -0.15 0.03 -0.04 2.34 2.15 2bw2A17 GLU 106 HG3 -0.02 0.06 -0.16 -0.04 2.34 2.18 2bw2A17 ARG 107 H -0.12 0.22 -0.61 -0.55 8.46 7.40 2bw2A17 ARG 107 HA -0.06 0.20 0.90 -0.75 4.34 4.63 2bw2A17 ARG 107 HB2 -0.02 -0.04 0.06 -0.04 1.90 1.86 2bw2A17 ARG 107 HB3 -0.07 -0.07 0.10 -0.04 1.80 1.72 2bw2A17 ARG 107 HG2 -0.23 0.05 -0.16 -0.04 1.67 1.28 2bw2A17 ARG 107 HG3 0.05 -0.01 -0.00 -0.04 1.67 1.67 2bw2A17 ARG 107 HD2 0.06 0.15 0.05 -0.04 3.22 3.44 2bw2A17 ARG 107 HD3 0.26 0.05 0.05 -0.04 3.22 3.53 2bw2A17 LEU 108 H -0.30 0.10 -0.19 -0.55 8.37 7.44 2bw2A17 LEU 108 HA -0.63 0.02 0.49 -0.75 4.35 3.48 2bw2A17 LEU 108 HB2 -0.17 0.43 0.15 -0.04 1.64 2.00 2bw2A17 LEU 108 HB3 -0.12 -0.28 -0.06 -0.04 1.64 1.14 2bw2A17 LEU 108 HG -0.10 -0.11 -0.04 -0.04 1.64 1.34 2bw2A17 LEU 108 HD13 -0.08 -0.01 -0.03 -0.04 0.93 0.77 2bw2A17 LEU 108 HD23 -0.39 0.00 -0.08 -0.04 0.89 0.37 2bw2A17 GLU 109 H -0.01 -0.01 0.08 -0.55 8.60 8.11 2bw2A17 GLU 109 HA 0.01 0.25 0.38 -0.75 4.29 4.18 2bw2A17 GLU 109 HB2 0.04 0.01 0.04 -0.04 2.09 2.14 2bw2A17 GLU 109 HB3 0.07 0.10 0.09 -0.04 1.99 2.21 2bw2A17 GLU 109 HG2 0.08 0.10 0.07 -0.04 2.34 2.55 2bw2A17 GLU 109 HG3 0.08 -0.02 0.16 -0.04 2.34 2.52 2bw2A17 SER 110 H -0.01 -0.16 -0.03 -0.55 8.46 7.72 2bw2A17 SER 110 HA 0.02 0.29 0.47 -0.75 4.49 4.51 2bw2A17 SER 110 HB2 0.08 0.05 0.07 -0.04 3.95 4.11 2bw2A17 SER 110 HB3 0.05 0.25 -0.05 -0.04 3.93 4.14 2bw2A17 HIS 111 H 0.20 0.19 0.14 -0.55 8.41 8.41 2bw2A17 HIS 111 HA -0.00 0.19 0.45 -0.75 4.63 4.52 2bw2A17 HIS 111 HB2 0.00 0.06 0.10 -0.04 3.26 3.38 2bw2A17 HIS 111 HB3 -0.00 0.06 0.06 -0.04 3.20 3.28 2bw2A17 HIS 111 HD2 0.00 -0.03 0.08 -0.04 6.97 6.97 2bw2A17 HIS 111 HE1 -0.01 0.04 -0.02 -0.04 7.75 7.72 2bw2A17 MET 112 H -0.18 -0.03 -0.18 -0.55 8.47 7.53 2bw2A17 MET 112 HA -0.16 0.13 0.41 -0.75 4.52 4.14 2bw2A17 MET 112 HB2 -0.06 -0.14 0.10 -0.04 2.15 2.00 2bw2A17 MET 112 HB3 -0.04 0.12 -0.06 -0.04 2.03 2.01 2bw2A17 MET 112 HG2 -0.27 -0.04 0.05 -0.04 2.63 2.33 2bw2A17 MET 112 HG3 -0.10 0.04 0.04 -0.04 2.56 2.50 2bw2A17 MET 112 HE3 -0.24 0.01 -0.04 -0.04 2.10 1.79 2bw2A17 GLN 113 H -0.04 0.15 -0.22 -0.55 8.47 7.82 2bw2A17 GLN 113 HA -0.01 0.08 0.29 -0.75 4.36 3.97 2bw2A17 GLN 113 HB2 -0.02 0.01 -0.01 -0.04 2.15 2.10 2bw2A17 GLN 113 HB3 -0.06 0.02 0.09 -0.04 2.02 2.03 2bw2A17 GLN 113 HG2 -0.04 0.06 -0.02 -0.04 2.40 2.35 2bw2A17 GLN 113 HG3 -0.01 -0.16 0.05 -0.04 2.39 2.22 2bw2A17 GLN 113 HE21 -0.04 0.59 -0.23 -0.04 6.97 7.25 2bw2A17 GLN 113 HE22 -0.02 -0.07 -0.23 -0.04 7.69 7.32 2bw2A17 LYS 114 H 0.01 0.15 -0.40 -0.55 8.42 7.63 2bw2A17 LYS 114 HA 0.02 0.09 0.43 -0.75 4.32 4.10 2bw2A17 LYS 114 HB2 0.06 0.07 0.10 -0.04 1.87 2.06 2bw2A17 LYS 114 HB3 0.03 0.02 0.06 -0.04 1.79 1.86 2bw2A17 LYS 114 HG2 0.01 0.01 -0.03 -0.04 1.46 1.41 2bw2A17 LYS 114 HG3 0.03 0.05 0.02 -0.04 1.46 1.52 2bw2A17 LYS 114 HD2 0.02 0.01 -0.01 -0.04 1.69 1.67 2bw2A17 LYS 114 HD3 0.02 0.01 -0.03 -0.04 1.68 1.64 2bw2A17 LYS 114 HE2 0.06 -0.03 -0.09 -0.04 2.99 2.89 2bw2A17 LYS 114 HE3 0.05 0.02 -0.01 -0.04 2.99 3.01 2bw2A17 ASN 115 H 0.02 0.40 -0.24 -0.55 8.53 8.16 2bw2A17 ASN 115 HA 0.05 0.10 0.46 -0.75 4.76 4.62 2bw2A17 ASN 115 HB2 0.03 0.01 0.11 -0.04 2.88 2.99 2bw2A17 ASN 115 HB3 0.00 0.07 0.09 -0.04 2.79 2.91 2bw2A17 ASN 115 HD21 -0.01 -0.04 -0.02 -0.04 7.03 6.92 2bw2A17 ASN 115 HD22 0.02 0.00 0.00 -0.04 7.74 7.72 2bw2A17 LEU 116 H 0.02 0.29 -0.29 -0.55 8.37 7.84 2bw2A17 LEU 116 HA 0.07 0.11 0.41 -0.75 4.35 4.18 2bw2A17 LEU 116 HB2 0.04 0.22 0.08 -0.04 1.64 1.94 2bw2A17 LEU 116 HB3 0.07 -0.06 -0.07 -0.04 1.64 1.53 2bw2A17 LEU 116 HG 0.01 0.29 0.01 -0.04 1.64 1.91 2bw2A17 LEU 116 HD13 0.05 -0.03 -0.13 -0.04 0.93 0.77 2bw2A17 LEU 116 HD23 0.03 -0.02 -0.11 -0.04 0.89 0.75 2bw2A17 LEU 117 H 0.03 0.30 -0.21 -0.55 8.37 7.94 2bw2A17 LEU 117 HA -0.00 0.12 0.52 -0.75 4.35 4.24 2bw2A17 LEU 117 HB2 0.00 0.16 0.17 -0.04 1.64 1.94 2bw2A17 LEU 117 HB3 -0.01 -0.02 0.03 -0.04 1.64 1.59 2bw2A17 LEU 117 HG 0.01 0.25 0.05 -0.04 1.64 1.91 2bw2A17 LEU 117 HD13 0.00 -0.03 -0.03 -0.04 0.93 0.83 2bw2A17 LEU 117 HD23 0.00 -0.03 -0.10 -0.04 0.89 0.73 2bw2A17 LYS 118 H 0.02 0.31 -0.22 -0.55 8.42 7.98 2bw2A17 LYS 118 HA -0.04 0.09 0.51 -0.75 4.32 4.12 2bw2A17 LYS 118 HB2 0.00 -0.08 0.10 -0.04 1.87 1.86 2bw2A17 LYS 118 HB3 0.01 -0.03 0.10 -0.04 1.79 1.83 2bw2A17 LYS 118 HG2 0.07 0.25 -0.01 -0.04 1.46 1.72 2bw2A17 LYS 118 HG3 0.07 -0.02 -0.10 -0.04 1.46 1.37 2bw2A17 LYS 118 HD2 0.04 0.06 -0.04 -0.04 1.69 1.71 2bw2A17 LYS 118 HD3 0.06 -0.06 0.01 -0.04 1.68 1.65 2bw2A17 LYS 118 HE2 0.02 -0.00 0.00 -0.04 2.99 2.98 2bw2A17 LYS 118 HE3 0.03 -0.08 -0.03 -0.04 2.99 2.88 2bw2A17 GLY 119 H 0.08 0.22 -0.33 -0.55 8.43 7.85 2bw2A17 GLY 119 HA2 0.22 0.14 0.73 -0.51 4.01 4.60 2bw2A17 GLY 119 HA3 0.20 0.23 0.33 -0.51 4.01 4.26 2bw2A17 ILE 120 H 0.22 0.38 0.29 -0.55 8.25 8.59 2bw2A17 ILE 120 HA 0.09 0.16 0.61 -0.75 4.18 4.29 2bw2A17 ILE 120 HB 0.09 -0.34 0.26 -0.04 1.89 1.86 2bw2A17 ILE 120 HG12 0.09 0.22 0.13 -0.04 1.49 1.89 2bw2A17 ILE 120 HG13 0.01 -0.07 0.01 -0.04 1.21 1.12 2bw2A17 ILE 120 HG23 -0.01 -0.02 -0.20 -0.04 0.93 0.65 2bw2A17 ILE 120 HD13 0.03 0.05 -0.21 -0.04 0.88 0.71 2bw2A17 PRO 121 HA -0.21 0.13 0.29 -0.51 4.44 4.14 2bw2A17 PRO 121 HB2 0.03 0.00 0.26 -0.04 2.28 2.53 2bw2A17 PRO 121 HB3 0.06 0.04 0.14 -0.04 2.02 2.21 2bw2A17 PRO 121 HG2 0.02 0.03 0.02 -0.04 2.03 2.06 2bw2A17 PRO 121 HG3 0.05 -0.01 0.09 -0.04 2.03 2.12 2bw2A17 PRO 121 HD2 0.03 -0.02 0.17 -0.04 3.68 3.82 2bw2A17 PRO 121 HD3 0.08 0.29 0.28 -0.04 3.65 4.26 2bw2A17 PHE 122 H -0.08 0.53 -0.71 -0.55 8.34 7.53 2bw2A17 PHE 122 HA -0.06 -0.04 0.31 -0.75 4.62 4.08 2bw2A17 PHE 122 HB2 -0.14 0.12 -0.04 -0.04 3.15 3.05 2bw2A17 PHE 122 HB3 -0.08 0.20 0.14 -0.04 3.06 3.28 2bw2A17 PHE 122 HD2 -0.03 0.06 -0.08 -0.04 7.28 7.19 2bw2A17 PHE 122 HE2 -0.02 -0.12 -0.23 -0.04 7.38 6.98 2bw2A17 PHE 122 HZ -0.01 -0.12 -0.14 -0.04 7.32 7.01 2bw2A17 ARG 123 H -0.79 0.26 0.11 -0.55 8.46 7.49 2bw2A17 ARG 123 HA -0.42 0.16 0.64 -0.75 4.34 3.96 2bw2A17 ARG 123 HB2 -0.12 -0.03 -0.13 -0.04 1.90 1.59 2bw2A17 ARG 123 HB3 -0.13 -0.13 -0.26 -0.04 1.80 1.23 2bw2A17 ARG 123 HG2 -0.11 0.04 -0.03 -0.04 1.67 1.52 2bw2A17 ARG 123 HG3 -0.10 0.04 -0.47 -0.04 1.67 1.10 2bw2A17 ARG 123 HD2 -0.09 -0.04 -0.13 -0.04 3.22 2.92 2bw2A17 ARG 123 HD3 -0.09 0.11 -0.23 -0.04 3.22 2.97 2bw2A17 THR 124 H -0.26 0.13 0.10 -0.55 8.28 7.70 2bw2A17 THR 124 HA -0.20 0.22 0.51 -0.75 4.39 4.16 2bw2A17 THR 124 HB -0.05 -0.09 0.08 -0.04 4.32 4.22 2bw2A17 THR 124 HG23 0.03 -0.02 0.12 -0.04 1.22 1.31 2bw2A17 LYS 125 H -0.01 0.22 0.17 -0.55 8.42 8.25 2bw2A17 LYS 125 HA -0.03 0.11 0.16 -0.75 4.32 3.81 2bw2A17 LYS 125 HB2 -0.01 0.09 0.08 -0.04 1.87 1.99 2bw2A17 LYS 125 HB3 -0.01 -0.06 0.17 -0.04 1.79 1.85 2bw2A17 LYS 125 HG2 0.01 0.05 0.09 -0.04 1.46 1.57 2bw2A17 LYS 125 HG3 0.01 -0.08 0.16 -0.04 1.46 1.51 2bw2A17 LYS 125 HD2 0.01 0.06 0.01 -0.04 1.69 1.72 2bw2A17 LYS 125 HD3 0.01 0.03 -0.18 -0.04 1.68 1.49 2bw2A17 LYS 125 HE2 0.01 -0.03 -0.07 -0.04 2.99 2.86 2bw2A17 LYS 125 HE3 0.00 0.04 -0.01 -0.04 2.99 2.98 2bw2A17 ALA 126 H 0.00 0.09 -0.14 -0.55 8.40 7.80 2bw2A17 ALA 126 HA 0.03 0.18 0.39 -0.75 4.34 4.18 2bw2A17 ALA 126 HB3 0.00 0.04 0.05 -0.04 1.41 1.47 2bw2A17 GLU 127 H -0.01 -0.01 -0.34 -0.55 8.60 7.69 2bw2A17 GLU 127 HA -0.03 0.14 0.35 -0.75 4.29 3.99 2bw2A17 GLU 127 HB2 -0.09 -0.00 0.04 -0.04 2.09 1.99 2bw2A17 GLU 127 HB3 -0.07 0.11 0.07 -0.04 1.99 2.06 2bw2A17 GLU 127 HG2 -0.03 0.07 -0.01 -0.04 2.34 2.33 2bw2A17 GLU 127 HG3 -0.05 -0.17 0.02 -0.04 2.34 2.10 2bw2A17 PHE 128 H 0.09 0.51 -0.33 -0.55 8.34 8.07 2bw2A17 PHE 128 HA -0.09 0.08 0.47 -0.75 4.62 4.32 2bw2A17 PHE 128 HB2 -0.12 0.07 -0.13 -0.04 3.15 2.93 2bw2A17 PHE 128 HB3 -0.07 0.11 0.02 -0.04 3.06 3.07 2bw2A17 PHE 128 HD2 -0.06 0.01 -0.19 -0.04 7.28 6.99 2bw2A17 PHE 128 HE2 -0.11 0.08 -0.06 -0.04 7.38 7.25 2bw2A17 PHE 128 HZ -0.07 0.09 -0.08 -0.04 7.32 7.23 2bw2A17 GLU 129 H 0.18 0.47 -0.09 -0.55 8.60 8.62 2bw2A17 GLU 129 HA -0.06 0.08 0.45 -0.75 4.29 4.00 2bw2A17 GLU 129 HB2 0.03 0.01 0.08 -0.04 2.09 2.17 2bw2A17 GLU 129 HB3 0.14 0.02 0.09 -0.04 1.99 2.20 2bw2A17 GLU 129 HG2 0.08 0.22 0.28 -0.04 2.34 2.88 2bw2A17 GLU 129 HG3 0.02 0.11 0.03 -0.04 2.34 2.46 2bw2A17 ASP 130 H -0.03 0.21 -0.68 -0.55 8.40 7.35 2bw2A17 ASP 130 HA -0.03 0.06 0.42 -0.75 4.63 4.33 2bw2A17 ASP 130 HB2 -0.03 0.09 0.12 -0.04 2.71 2.85 2bw2A17 ASP 130 HB3 -0.06 0.24 0.15 -0.04 2.70 2.99 2bw2A17 VAL 131 H -0.13 0.40 -0.16 -0.55 8.24 7.80 2bw2A17 VAL 131 HA -0.08 0.08 0.56 -0.75 4.13 3.93 2bw2A17 VAL 131 HB -0.13 0.02 0.10 -0.04 2.12 2.07 2bw2A17 VAL 131 HG13 -0.29 0.03 0.14 -0.04 0.97 0.81 2bw2A17 VAL 131 HG23 -0.09 -0.01 -0.05 -0.04 0.95 0.76 2bw2A17 ILE 132 H -0.30 0.61 -0.13 -0.55 8.25 7.88 2bw2A17 ILE 132 HA -0.14 0.03 0.38 -0.75 4.18 3.70 2bw2A17 ILE 132 HB -0.44 0.08 0.09 -0.04 1.89 1.58 2bw2A17 ILE 132 HG12 -0.89 0.04 -0.04 -0.04 1.49 0.56 2bw2A17 ILE 132 HG13 -0.42 -0.03 0.02 -0.04 1.21 0.74 2bw2A17 ILE 132 HG23 -0.13 0.01 -0.13 -0.04 0.93 0.65 2bw2A17 ILE 132 HD13 -0.89 0.00 -0.09 -0.04 0.88 -0.14 2bw2A17 GLU 133 H -0.07 0.58 -0.26 -0.55 8.60 8.31 2bw2A17 GLU 133 HA -0.03 0.06 0.46 -0.75 4.29 4.03 2bw2A17 GLU 133 HB2 -0.04 -0.04 0.07 -0.04 2.09 2.04 2bw2A17 GLU 133 HB3 -0.02 0.05 0.13 -0.04 1.99 2.10 2bw2A17 GLU 133 HG2 -0.02 0.12 0.27 -0.04 2.34 2.67 2bw2A17 GLU 133 HG3 -0.01 -0.00 -0.10 -0.04 2.34 2.19 2bw2A17 HIS 134 H 0.04 0.30 -0.46 -0.55 8.41 7.75 2bw2A17 HIS 134 HA -0.15 0.07 0.46 -0.75 4.63 4.26 2bw2A17 HIS 134 HB2 -0.05 0.09 0.13 -0.04 3.26 3.39 2bw2A17 HIS 134 HB3 -0.02 0.16 0.17 -0.04 3.20 3.46 2bw2A17 HIS 134 HD2 0.24 0.00 -0.17 -0.04 6.97 6.99 2bw2A17 HIS 134 HE1 0.04 -0.01 0.01 -0.04 7.75 7.75 2bw2A17 MET 135 H 0.07 0.53 -0.12 -0.55 8.47 8.40 2bw2A17 MET 135 HA 0.23 -0.01 0.40 -0.75 4.52 4.39 2bw2A17 MET 135 HB2 0.13 0.17 0.15 -0.04 2.15 2.57 2bw2A17 MET 135 HB3 0.20 -0.08 -0.01 -0.04 2.03 2.10 2bw2A17 MET 135 HG2 0.03 0.38 -0.04 -0.04 2.63 2.96 2bw2A17 MET 135 HG3 0.04 -0.04 -0.08 -0.04 2.56 2.45 2bw2A17 MET 135 HE3 0.24 -0.00 -0.16 -0.04 2.10 2.13 2bw2A17 LYS 136 H -0.07 0.60 -0.20 -0.55 8.42 8.20 2bw2A17 LYS 136 HA -0.77 0.00 0.39 -0.75 4.32 3.19 2bw2A17 LYS 136 HB2 -0.38 -0.01 0.06 -0.04 1.87 1.49 2bw2A17 LYS 136 HB3 -0.16 -0.02 0.05 -0.04 1.79 1.63 2bw2A17 LYS 136 HG2 -0.08 0.06 0.18 -0.04 1.46 1.58 2bw2A17 LYS 136 HG3 -0.14 0.04 -0.16 -0.04 1.46 1.16 2bw2A17 LYS 136 HD2 -0.01 -0.05 -0.01 -0.04 1.69 1.59 2bw2A17 LYS 136 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.61 2bw2A17 LYS 136 HE2 0.35 -0.00 -0.05 -0.04 2.99 3.25 2bw2A17 LYS 136 HE3 0.09 0.03 -0.25 -0.04 2.99 2.82 2bw2A17 THR 137 H -0.30 0.25 -0.62 -0.55 8.28 7.06 2bw2A17 THR 137 HA -0.28 0.05 0.44 -0.75 4.39 3.84 2bw2A17 THR 137 HB -0.40 0.12 0.19 -0.04 4.32 4.19 2bw2A17 THR 137 HG23 -1.17 0.05 -0.07 -0.04 1.22 -0.01 2bw2A17 TYR 138 H -0.33 0.25 -0.57 -0.55 8.29 7.10 2bw2A17 TYR 138 HA -0.11 0.15 0.83 -0.75 4.56 4.67 2bw2A17 TYR 138 HB2 -0.09 0.03 0.21 -0.04 3.06 3.17 2bw2A17 TYR 138 HB3 -0.07 0.07 0.06 -0.04 2.98 3.00 2bw2A17 TYR 138 HD2 -0.08 -0.00 -0.04 -0.04 7.15 6.99 2bw2A17 TYR 138 HE2 -0.17 -0.03 -0.09 -0.04 6.85 6.53 2bw2A17 SER 139 H -0.08 0.51 0.18 -0.55 8.46 8.52 2bw2A17 SER 139 HA -0.19 -0.07 0.24 -0.75 4.49 3.72 2bw2A17 SER 139 HB2 -0.19 0.23 -0.18 -0.04 3.95 3.77 2bw2A17 SER 139 HB3 -0.20 -0.08 0.22 -0.04 3.93 3.83 2bw2A17 GLY 140 H 0.05 0.17 -0.43 -0.55 8.43 7.66 2bw2A17 GLY 140 HA2 0.02 0.25 0.44 -0.51 4.01 4.21 2bw2A17 GLY 140 HA3 0.03 0.06 0.20 -0.51 4.01 3.80