============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 24 1.000 26.162 33.405 13.584 -99.200 -91.000 TYR 25 0.840 23.850 35.717 17.179 -99.200 -91.000 PHE 47 1.000 21.763 22.994 14.970 -99.200 -91.000 PHE 77 1.000 35.438 14.126 11.693 -99.200 -91.000 HIS 79 0.900 33.784 14.402 20.873 -99.200 -91.000 PHE 80 1.000 29.663 17.165 15.473 -99.200 -91.000 TYR 91 0.840 20.019 20.663 9.135 -99.200 -91.000 TYR 94 0.840 33.868 20.980 16.257 -99.200 -91.000 PHE 98 1.000 39.826 25.778 9.720 -99.200 -91.000 PHE 110 1.000 23.515 23.830 9.017 -99.200 -91.000 PHE 111 1.000 30.008 18.576 10.640 -99.200 -91.000 TRP 113 1.040 24.277 12.643 12.721 -99.200 -91.000 TRP6 113 1.020 25.686 11.335 11.291 -99.200 -91.000 TYR 126 0.840 17.620 17.584 8.966 -99.200 -91.000 PHE 137 1.000 22.880 27.378 11.934 -99.200 -91.000 HIS 142 0.900 33.703 25.958 6.177 -99.200 -91.000 PHE 169 1.000 39.788 18.858 10.276 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ak7A17 THR -8 HA -0.00 -0.07 0.17 -0.75 4.39 3.73 1ak7A17 THR -8 HB -0.00 -0.02 0.03 -0.04 4.32 4.28 1ak7A17 THR -8 HG23 -0.00 -0.00 0.02 -0.04 1.22 1.19 1ak7A17 MET -7 H 0.00 0.17 0.04 -0.55 8.47 8.14 1ak7A17 MET -7 HA 0.00 0.09 0.78 -0.75 4.52 4.64 1ak7A17 MET -7 HB2 0.00 -0.02 -0.10 -0.04 2.15 1.99 1ak7A17 MET -7 HB3 0.00 0.02 -0.06 -0.04 2.03 1.95 1ak7A17 MET -7 HG2 0.00 -0.02 0.11 -0.04 2.63 2.68 1ak7A17 MET -7 HG3 0.00 0.11 -0.04 -0.04 2.56 2.58 1ak7A17 MET -7 HE3 0.00 -0.01 0.00 -0.04 2.10 2.05 1ak7A17 ILE -6 H 0.00 0.13 0.11 -0.55 8.25 7.94 1ak7A17 ILE -6 HA -0.00 0.11 0.68 -0.75 4.18 4.22 1ak7A17 ILE -6 HB 0.00 0.01 0.07 -0.04 1.89 1.93 1ak7A17 ILE -6 HG12 -0.00 0.01 -0.02 -0.04 1.49 1.43 1ak7A17 ILE -6 HG13 -0.00 -0.05 -0.18 -0.04 1.21 0.94 1ak7A17 ILE -6 HG23 -0.00 -0.02 0.01 -0.04 0.93 0.88 1ak7A17 ILE -6 HD13 -0.00 0.01 -0.00 -0.04 0.88 0.85 1ak7A17 THR -5 H 0.00 0.07 0.01 -0.55 8.28 7.81 1ak7A17 THR -5 HA 0.00 0.02 0.40 -0.75 4.39 4.06 1ak7A17 THR -5 HB 0.00 0.20 0.25 -0.04 4.32 4.72 1ak7A17 THR -5 HG23 0.00 -0.04 -0.23 -0.04 1.22 0.92 1ak7A17 PRO -4 HA 0.00 0.07 0.49 -0.51 4.44 4.49 1ak7A17 PRO -4 HB2 0.00 -0.08 0.20 -0.04 2.28 2.36 1ak7A17 PRO -4 HB3 -0.00 -0.00 0.15 -0.04 2.02 2.13 1ak7A17 PRO -4 HG2 0.00 0.11 0.03 -0.04 2.03 2.13 1ak7A17 PRO -4 HG3 0.00 0.00 0.07 -0.04 2.03 2.06 1ak7A17 PRO -4 HD2 0.00 0.17 0.15 -0.04 3.68 3.96 1ak7A17 PRO -4 HD3 0.00 0.04 0.13 -0.04 3.65 3.79 1ak7A17 SER -3 H 0.00 0.01 0.16 -0.55 8.46 8.08 1ak7A17 SER -3 HA 0.01 0.08 0.39 -0.75 4.49 4.22 1ak7A17 SER -3 HB2 0.01 -0.03 0.15 -0.04 3.95 4.04 1ak7A17 SER -3 HB3 0.01 -0.11 0.11 -0.04 3.93 3.90 1ak7A17 SER -2 H 0.02 -0.02 0.30 -0.55 8.46 8.21 1ak7A17 SER -2 HA 0.01 0.20 0.74 -0.75 4.49 4.69 1ak7A17 SER -2 HB2 0.01 0.18 -0.14 -0.04 3.95 3.96 1ak7A17 SER -2 HB3 0.01 -0.01 0.00 -0.04 3.93 3.89 1ak7A17 GLY -1 H 0.02 -0.05 0.19 -0.55 8.43 8.04 1ak7A17 GLY -1 HA2 0.01 0.08 0.31 -0.51 4.01 3.91 1ak7A17 GLY -1 HA3 0.01 0.25 0.80 -0.51 4.01 4.57 1ak7A17 ASN 0 H 0.02 0.32 0.09 -0.55 8.53 8.41 1ak7A17 ASN 0 HA 0.03 -0.12 0.75 -0.75 4.76 4.67 1ak7A17 ASN 0 HB2 0.03 0.02 0.10 -0.04 2.88 2.98 1ak7A17 ASN 0 HB3 0.03 -0.07 -0.10 -0.04 2.79 2.62 1ak7A17 ASN 0 HD21 0.02 -0.04 -0.07 -0.04 7.03 6.91 1ak7A17 ASN 0 HD22 0.02 0.12 0.01 -0.04 7.74 7.85 1ak7A17 SER 1 H 0.01 0.07 -0.33 -0.55 8.46 7.66 1ak7A17 SER 1 HA -0.00 0.14 0.48 -0.75 4.49 4.36 1ak7A17 SER 1 HB2 0.00 -0.03 0.03 -0.04 3.95 3.91 1ak7A17 SER 1 HB3 -0.00 0.09 -0.06 -0.04 3.93 3.92 1ak7A17 ALA 2 H 0.01 -0.14 -0.29 -0.55 8.40 7.43 1ak7A17 ALA 2 HA -0.00 0.26 0.80 -0.75 4.34 4.64 1ak7A17 ALA 2 HB3 0.00 0.02 -0.07 -0.04 1.41 1.32 1ak7A17 SER 3 H 0.02 -0.10 -0.16 -0.55 8.46 7.66 1ak7A17 SER 3 HA 0.04 -0.29 0.45 -0.75 4.49 3.93 1ak7A17 SER 3 HB2 0.05 -0.12 -0.00 -0.04 3.95 3.84 1ak7A17 SER 3 HB3 0.03 0.24 0.58 -0.04 3.93 4.74 1ak7A17 GLY 4 H 0.05 -0.10 0.21 -0.55 8.43 8.04 1ak7A17 GLY 4 HA2 0.03 0.23 0.78 -0.51 4.01 4.54 1ak7A17 GLY 4 HA3 0.03 -0.14 0.37 -0.51 4.01 3.77 1ak7A17 VAL 5 H 0.08 0.02 0.10 -0.55 8.24 7.89 1ak7A17 VAL 5 HA 0.06 -0.13 0.49 -0.75 4.13 3.79 1ak7A17 VAL 5 HB 0.11 0.06 0.04 -0.04 2.12 2.28 1ak7A17 VAL 5 HG13 0.11 -0.07 -0.01 -0.04 0.97 0.97 1ak7A17 VAL 5 HG23 0.18 0.05 0.02 -0.04 0.95 1.16 1ak7A17 GLN 6 H 0.03 -0.19 0.33 -0.55 8.47 8.10 1ak7A17 GLN 6 HA -0.00 0.28 0.98 -0.75 4.36 4.86 1ak7A17 GLN 6 HB2 -0.00 0.06 0.27 -0.04 2.15 2.43 1ak7A17 GLN 6 HB3 0.01 0.11 0.05 -0.04 2.02 2.14 1ak7A17 GLN 6 HG2 0.02 -0.29 0.13 -0.04 2.40 2.21 1ak7A17 GLN 6 HG3 0.00 0.14 0.07 -0.04 2.39 2.56 1ak7A17 GLN 6 HE21 0.01 0.04 -0.02 -0.04 6.97 6.96 1ak7A17 GLN 6 HE22 0.01 0.04 0.00 -0.04 7.69 7.70 1ak7A17 VAL 7 H -0.01 -0.12 -0.01 -0.55 8.24 7.55 1ak7A17 VAL 7 HA -0.10 -0.14 0.45 -0.75 4.13 3.59 1ak7A17 VAL 7 HB -0.07 0.45 -0.04 -0.04 2.12 2.42 1ak7A17 VAL 7 HG13 -0.16 -0.05 0.08 -0.04 0.97 0.80 1ak7A17 VAL 7 HG23 -0.13 0.04 -0.49 -0.04 0.95 0.33 1ak7A17 ALA 8 H -0.10 -0.04 0.15 -0.55 8.40 7.86 1ak7A17 ALA 8 HA -0.00 0.31 0.79 -0.75 4.34 4.68 1ak7A17 ALA 8 HB3 -0.01 -0.02 0.11 -0.04 1.41 1.46 1ak7A17 ASP 9 H -0.06 -0.04 0.02 -0.55 8.40 7.77 1ak7A17 ASP 9 HA -0.03 0.10 0.39 -0.75 4.63 4.34 1ak7A17 ASP 9 HB2 -0.02 0.16 0.46 -0.04 2.71 3.27 1ak7A17 ASP 9 HB3 -0.03 0.05 0.08 -0.04 2.70 2.76 1ak7A17 GLU 10 H -0.01 0.47 -0.88 -0.55 8.60 7.63 1ak7A17 GLU 10 HA 0.01 0.21 0.32 -0.75 4.29 4.08 1ak7A17 GLU 10 HB2 0.03 0.16 0.06 -0.04 2.09 2.30 1ak7A17 GLU 10 HB3 0.02 -0.02 0.05 -0.04 1.99 2.00 1ak7A17 GLU 10 HG2 0.06 -0.20 -0.18 -0.04 2.34 1.97 1ak7A17 GLU 10 HG3 0.07 0.00 -0.27 -0.04 2.34 2.10 1ak7A17 VAL 11 H -0.07 -0.07 -0.54 -0.55 8.24 7.01 1ak7A17 VAL 11 HA -0.05 0.14 0.50 -0.75 4.13 3.96 1ak7A17 VAL 11 HB -0.33 -0.19 0.05 -0.04 2.12 1.62 1ak7A17 VAL 11 HG13 -0.26 0.01 -0.16 -0.04 0.97 0.53 1ak7A17 VAL 11 HG23 -1.18 0.02 -0.03 -0.04 0.95 -0.28 1ak7A17 CYS 12 H -0.00 -0.14 -0.27 -0.55 8.50 7.54 1ak7A17 CYS 12 HA 0.17 0.18 0.45 -0.75 4.58 4.63 1ak7A17 CYS 12 HB2 -0.00 -0.20 0.19 -0.04 2.97 2.92 1ak7A17 CYS 12 HB3 -0.00 0.15 0.10 -0.04 2.97 3.17 1ak7A17 ARG 13 H 0.11 -0.08 -1.33 -0.55 8.46 6.61 1ak7A17 ARG 13 HA 0.14 0.16 0.81 -0.75 4.34 4.70 1ak7A17 ARG 13 HB2 0.01 -0.03 0.05 -0.04 1.90 1.88 1ak7A17 ARG 13 HB3 0.00 0.00 0.07 -0.04 1.80 1.83 1ak7A17 ARG 13 HG2 -0.17 0.01 -0.37 -0.04 1.67 1.09 1ak7A17 ARG 13 HG3 -0.11 -0.03 -0.09 -0.04 1.67 1.40 1ak7A17 ARG 13 HD2 -0.20 -0.00 0.01 -0.04 3.22 2.99 1ak7A17 ARG 13 HD3 -0.70 0.01 0.11 -0.04 3.22 2.60 1ak7A17 ILE 14 H 0.19 -0.03 0.02 -0.55 8.25 7.88 1ak7A17 ILE 14 HA 0.14 0.17 0.57 -0.75 4.18 4.31 1ak7A17 ILE 14 HB 0.22 -0.09 0.29 -0.04 1.89 2.27 1ak7A17 ILE 14 HG12 0.27 0.06 -0.07 -0.04 1.49 1.72 1ak7A17 ILE 14 HG13 0.11 0.32 -0.15 -0.04 1.21 1.45 1ak7A17 ILE 14 HG23 0.41 0.01 -0.05 -0.04 0.93 1.25 1ak7A17 ILE 14 HD13 -0.19 -0.08 -0.24 -0.04 0.88 0.32 1ak7A17 PHE 15 H 0.26 0.44 0.05 -0.55 8.34 8.53 1ak7A17 PHE 15 HA -0.30 0.03 0.31 -0.75 4.62 3.91 1ak7A17 PHE 15 HB2 -0.73 -0.02 0.01 -0.04 3.15 2.37 1ak7A17 PHE 15 HB3 -0.15 0.14 0.07 -0.04 3.06 3.08 1ak7A17 PHE 15 HD2 -0.20 0.07 -0.16 -0.04 7.28 6.95 1ak7A17 PHE 15 HE2 -0.96 0.04 -0.05 -0.04 7.38 6.38 1ak7A17 PHE 15 HZ -0.38 0.03 -0.06 -0.04 7.32 6.88 1ak7A17 TYR 16 H 0.49 0.04 -0.82 -0.55 8.29 7.44 1ak7A17 TYR 16 HA -0.47 -0.06 0.41 -0.75 4.56 3.69 1ak7A17 TYR 16 HB2 0.07 0.06 0.12 -0.04 3.06 3.26 1ak7A17 TYR 16 HB3 -0.01 0.01 -0.03 -0.04 2.98 2.90 1ak7A17 TYR 16 HD2 0.23 -0.05 0.03 -0.04 7.15 7.31 1ak7A17 TYR 16 HE2 0.07 0.00 0.10 -0.04 6.85 6.98 1ak7A17 ASP 17 H 0.07 0.37 -0.29 -0.55 8.40 8.00 1ak7A17 ASP 17 HA -0.00 0.01 0.40 -0.75 4.63 4.28 1ak7A17 ASP 17 HB2 0.05 0.04 0.30 -0.04 2.71 3.06 1ak7A17 ASP 17 HB3 0.03 0.09 0.20 -0.04 2.70 2.97 1ak7A17 MET 18 H -0.15 0.41 -0.31 -0.55 8.47 7.87 1ak7A17 MET 18 HA -0.13 -0.06 0.37 -0.75 4.52 3.94 1ak7A17 MET 18 HB2 -0.32 0.07 0.05 -0.04 2.15 1.91 1ak7A17 MET 18 HB3 -0.17 -0.17 -0.04 -0.04 2.03 1.61 1ak7A17 MET 18 HG2 -0.19 0.07 0.20 -0.04 2.63 2.66 1ak7A17 MET 18 HG3 -0.12 -0.16 -0.13 -0.04 2.56 2.11 1ak7A17 MET 18 HE3 -0.03 -0.01 -0.40 -0.04 2.10 1.62 1ak7A17 LYS 19 H -0.53 0.49 -0.05 -0.55 8.42 7.78 1ak7A17 LYS 19 HA -0.24 0.09 0.66 -0.75 4.32 4.07 1ak7A17 LYS 19 HB2 -0.62 -0.07 0.11 -0.04 1.87 1.25 1ak7A17 LYS 19 HB3 -0.32 -0.02 0.01 -0.04 1.79 1.42 1ak7A17 LYS 19 HG2 -0.60 -0.11 0.03 -0.04 1.46 0.75 1ak7A17 LYS 19 HG3 -1.66 0.02 0.01 -0.04 1.46 -0.21 1ak7A17 LYS 19 HD2 -0.23 -0.00 -0.02 -0.04 1.69 1.39 1ak7A17 LYS 19 HD3 -0.23 0.02 -0.05 -0.04 1.68 1.37 1ak7A17 LYS 19 HE2 0.09 0.02 -0.02 -0.04 2.99 3.04 1ak7A17 LYS 19 HE3 -0.13 -0.02 -0.03 -0.04 2.99 2.77 1ak7A17 VAL 20 H -0.44 0.05 0.16 -0.55 8.24 7.45 1ak7A17 VAL 20 HA -0.03 -0.07 0.45 -0.75 4.13 3.72 1ak7A17 VAL 20 HB 0.01 0.03 0.02 -0.04 2.12 2.14 1ak7A17 VAL 20 HG13 -0.10 -0.06 -0.59 -0.04 0.97 0.19 1ak7A17 VAL 20 HG23 -0.01 -0.06 -0.07 -0.04 0.95 0.77 1ak7A17 ARG 21 H -0.08 0.27 0.44 -0.55 8.46 8.54 1ak7A17 ARG 21 HA -0.05 0.18 0.72 -0.75 4.34 4.44 1ak7A17 ARG 21 HB2 -0.03 -0.14 0.11 -0.04 1.90 1.80 1ak7A17 ARG 21 HB3 -0.03 0.02 0.18 -0.04 1.80 1.93 1ak7A17 ARG 21 HG2 -0.01 0.15 -0.00 -0.04 1.67 1.77 1ak7A17 ARG 21 HG3 -0.00 -0.04 -0.27 -0.04 1.67 1.31 1ak7A17 ARG 21 HD2 -0.01 -0.08 0.02 -0.04 3.22 3.12 1ak7A17 ARG 21 HD3 -0.01 0.03 0.02 -0.04 3.22 3.21 1ak7A17 LYS 22 H -0.11 0.26 -0.11 -0.55 8.42 7.90 1ak7A17 LYS 22 HA -0.11 0.04 0.39 -0.75 4.32 3.89 1ak7A17 LYS 22 HB2 -0.06 0.12 -0.08 -0.04 1.87 1.81 1ak7A17 LYS 22 HB3 -0.08 -0.01 0.14 -0.04 1.79 1.80 1ak7A17 LYS 22 HG2 -0.07 -0.09 -0.32 -0.04 1.46 0.95 1ak7A17 LYS 22 HG3 -0.06 -0.00 -0.08 -0.04 1.46 1.28 1ak7A17 LYS 22 HD2 -0.11 0.06 0.10 -0.04 1.69 1.70 1ak7A17 LYS 22 HD3 -0.11 -0.03 -0.07 -0.04 1.68 1.44 1ak7A17 LYS 22 HE2 -0.07 -0.00 -0.02 -0.04 2.99 2.86 1ak7A17 LYS 22 HE3 -0.09 0.03 0.02 -0.04 2.99 2.91 1ak7A17 CYS 23 H -0.08 0.10 -0.50 -0.55 8.50 7.47 1ak7A17 CYS 23 HA -0.05 -0.13 0.25 -0.75 4.58 3.90 1ak7A17 CYS 23 HB2 -0.05 -0.09 0.09 -0.04 2.97 2.88 1ak7A17 CYS 23 HB3 -0.05 0.15 0.13 -0.04 2.97 3.17 1ak7A17 SER 24 H -0.03 -0.01 -0.03 -0.55 8.46 7.84 1ak7A17 SER 24 HA -0.03 0.09 0.34 -0.75 4.49 4.14 1ak7A17 SER 24 HB2 -0.02 -0.04 0.15 -0.04 3.95 3.99 1ak7A17 SER 24 HB3 -0.02 -0.05 0.12 -0.04 3.93 3.94 1ak7A17 THR 25 H -0.02 0.04 -0.20 -0.55 8.28 7.55 1ak7A17 THR 25 HA -0.02 0.35 0.95 -0.75 4.39 4.91 1ak7A17 THR 25 HB -0.02 0.04 -0.05 -0.04 4.32 4.26 1ak7A17 THR 25 HG23 -0.01 -0.05 0.08 -0.04 1.22 1.20 1ak7A17 PRO 26 HA -0.03 -0.01 0.22 -0.51 4.44 4.11 1ak7A17 PRO 26 HB2 -0.03 -0.02 -0.08 -0.04 2.28 2.12 1ak7A17 PRO 26 HB3 -0.04 0.19 0.03 -0.04 2.02 2.15 1ak7A17 PRO 26 HG2 -0.03 -0.03 0.03 -0.04 2.03 1.97 1ak7A17 PRO 26 HG3 -0.04 0.14 0.07 -0.04 2.03 2.16 1ak7A17 PRO 26 HD2 -0.03 0.03 0.27 -0.04 3.68 3.91 1ak7A17 PRO 26 HD3 -0.03 0.71 0.13 -0.04 3.65 4.41 1ak7A17 GLU 27 H -0.02 0.12 -0.68 -0.55 8.60 7.48 1ak7A17 GLU 27 HA -0.01 0.06 0.24 -0.75 4.29 3.83 1ak7A17 GLU 27 HB2 -0.01 -0.02 0.01 -0.04 2.09 2.02 1ak7A17 GLU 27 HB3 -0.01 0.03 -0.08 -0.04 1.99 1.89 1ak7A17 GLU 27 HG2 -0.01 0.00 0.03 -0.04 2.34 2.32 1ak7A17 GLU 27 HG3 -0.01 0.02 0.01 -0.04 2.34 2.32 1ak7A17 GLU 28 H -0.01 0.04 -0.82 -0.55 8.60 7.27 1ak7A17 GLU 28 HA -0.00 0.18 0.88 -0.75 4.29 4.59 1ak7A17 GLU 28 HB2 -0.00 0.00 -0.06 -0.04 2.09 1.98 1ak7A17 GLU 28 HB3 -0.00 0.05 -0.01 -0.04 1.99 1.99 1ak7A17 GLU 28 HG2 -0.01 -0.12 -0.25 -0.04 2.34 1.92 1ak7A17 GLU 28 HG3 -0.01 0.26 0.11 -0.04 2.34 2.66 1ak7A17 ILE 29 H -0.02 0.12 0.09 -0.55 8.25 7.89 1ak7A17 ILE 29 HA -0.01 0.17 1.10 -0.75 4.18 4.68 1ak7A17 ILE 29 HB -0.03 0.13 0.10 -0.04 1.89 2.05 1ak7A17 ILE 29 HG12 -0.03 0.05 -0.20 -0.04 1.49 1.27 1ak7A17 ILE 29 HG13 -0.03 -0.14 -0.02 -0.04 1.21 0.98 1ak7A17 ILE 29 HG23 -0.01 0.01 -0.38 -0.04 0.93 0.52 1ak7A17 ILE 29 HD13 -0.02 -0.13 -0.09 -0.04 0.88 0.60 1ak7A17 LYS 30 H -0.01 0.11 -0.78 -0.55 8.42 7.18 1ak7A17 LYS 30 HA -0.02 0.15 0.60 -0.75 4.32 4.29 1ak7A17 LYS 30 HB2 -0.00 0.10 0.00 -0.04 1.87 1.92 1ak7A17 LYS 30 HB3 -0.00 -0.06 0.12 -0.04 1.79 1.81 1ak7A17 LYS 30 HG2 -0.03 0.23 -0.31 -0.04 1.46 1.30 1ak7A17 LYS 30 HG3 -0.02 0.12 -0.17 -0.04 1.46 1.36 1ak7A17 LYS 30 HD2 -0.03 -0.02 -0.10 -0.04 1.69 1.50 1ak7A17 LYS 30 HD3 -0.01 -0.00 -0.06 -0.04 1.68 1.56 1ak7A17 LYS 30 HE2 -0.04 0.03 -0.05 -0.04 2.99 2.88 1ak7A17 LYS 30 HE3 -0.05 0.05 0.03 -0.04 2.99 2.98 1ak7A17 LYS 31 H 0.00 0.17 -0.11 -0.55 8.42 7.93 1ak7A17 LYS 31 HA 0.02 0.12 0.85 -0.75 4.32 4.56 1ak7A17 LYS 31 HB2 0.01 0.07 0.10 -0.04 1.87 2.00 1ak7A17 LYS 31 HB3 0.01 0.07 0.12 -0.04 1.79 1.95 1ak7A17 LYS 31 HG2 0.01 0.04 0.08 -0.04 1.46 1.55 1ak7A17 LYS 31 HG3 0.02 -0.05 0.19 -0.04 1.46 1.58 1ak7A17 LYS 31 HD2 0.02 -0.15 -0.06 -0.04 1.69 1.46 1ak7A17 LYS 31 HD3 0.01 0.07 -0.08 -0.04 1.68 1.64 1ak7A17 LYS 31 HE2 0.01 0.04 -0.01 -0.04 2.99 2.99 1ak7A17 LYS 31 HE3 0.01 -0.09 -0.05 -0.04 2.99 2.82 1ak7A17 ARG 32 H 0.01 -0.05 -0.13 -0.55 8.46 7.73 1ak7A17 ARG 32 HA 0.02 0.11 0.63 -0.75 4.34 4.35 1ak7A17 ARG 32 HB2 0.00 -0.01 0.19 -0.04 1.90 2.04 1ak7A17 ARG 32 HB3 0.01 0.04 0.10 -0.04 1.80 1.91 1ak7A17 ARG 32 HG2 0.00 -0.07 -0.03 -0.04 1.67 1.53 1ak7A17 ARG 32 HG3 0.01 -0.01 0.08 -0.04 1.67 1.72 1ak7A17 ARG 32 HD2 0.01 -0.04 -0.08 -0.04 3.22 3.07 1ak7A17 ARG 32 HD3 0.00 -0.26 -0.10 -0.04 3.22 2.82 1ak7A17 LYS 33 H 0.03 -0.04 -0.85 -0.55 8.42 7.01 1ak7A17 LYS 33 HA 0.06 -0.05 0.32 -0.75 4.32 3.90 1ak7A17 LYS 33 HB2 0.06 -0.03 -0.06 -0.04 1.87 1.80 1ak7A17 LYS 33 HB3 0.05 0.24 -0.26 -0.04 1.79 1.77 1ak7A17 LYS 33 HG2 0.06 0.04 0.03 -0.04 1.46 1.55 1ak7A17 LYS 33 HG3 0.09 0.00 -0.41 -0.04 1.46 1.10 1ak7A17 LYS 33 HD2 0.08 -0.01 -0.06 -0.04 1.69 1.66 1ak7A17 LYS 33 HD3 0.06 0.01 -0.02 -0.04 1.68 1.69 1ak7A17 LYS 33 HE2 0.11 0.01 -0.11 -0.04 2.99 2.95 1ak7A17 LYS 33 HE3 0.11 -0.07 -0.07 -0.04 2.99 2.92 1ak7A17 LYS 34 H 0.07 0.07 0.18 -0.55 8.42 8.19 1ak7A17 LYS 34 HA 0.05 0.17 0.62 -0.75 4.32 4.40 1ak7A17 LYS 34 HB2 -0.04 -0.17 0.02 -0.04 1.87 1.64 1ak7A17 LYS 34 HB3 -0.04 0.12 -0.41 -0.04 1.79 1.42 1ak7A17 LYS 34 HG2 0.01 -0.30 -0.71 -0.04 1.46 0.42 1ak7A17 LYS 34 HG3 -0.04 0.04 -0.21 -0.04 1.46 1.21 1ak7A17 LYS 34 HD2 -0.04 0.19 -0.11 -0.04 1.69 1.69 1ak7A17 LYS 34 HD3 -0.01 -0.01 -0.19 -0.04 1.68 1.43 1ak7A17 LYS 34 HE2 0.01 0.00 -1.06 -0.04 2.99 1.90 1ak7A17 LYS 34 HE3 -0.01 -0.30 -0.42 -0.04 2.99 2.22 1ak7A17 ALA 35 H 0.09 0.02 0.29 -0.55 8.40 8.26 1ak7A17 ALA 35 HA 0.17 0.29 0.92 -0.75 4.34 4.97 1ak7A17 ALA 35 HB3 0.36 0.08 0.29 -0.04 1.41 2.09 1ak7A17 VAL 36 H 0.28 0.54 0.26 -0.55 8.24 8.76 1ak7A17 VAL 36 HA 0.22 0.05 0.72 -0.75 4.13 4.36 1ak7A17 VAL 36 HB 0.39 -0.13 -0.14 -0.04 2.12 2.20 1ak7A17 VAL 36 HG13 0.20 0.05 -0.31 -0.04 0.97 0.86 1ak7A17 VAL 36 HG23 0.41 0.02 0.11 -0.04 0.95 1.44 1ak7A17 ILE 37 H 0.14 0.19 0.10 -0.55 8.25 8.13 1ak7A17 ILE 37 HA -0.25 0.25 1.21 -0.75 4.18 4.64 1ak7A17 ILE 37 HB -0.01 -0.18 0.18 -0.04 1.89 1.83 1ak7A17 ILE 37 HG12 -0.14 0.20 -0.02 -0.04 1.49 1.49 1ak7A17 ILE 37 HG13 0.21 -0.11 -0.32 -0.04 1.21 0.95 1ak7A17 ILE 37 HG23 -0.00 0.12 -0.14 -0.04 0.93 0.87 1ak7A17 ILE 37 HD13 -0.49 0.02 -0.01 -0.04 0.88 0.36 1ak7A17 PHE 38 H -1.27 0.30 -0.08 -0.55 8.34 6.74 1ak7A17 PHE 38 HA 0.14 0.22 0.33 -0.75 4.62 4.55 1ak7A17 PHE 38 HB2 0.15 -0.36 -0.03 -0.04 3.15 2.87 1ak7A17 PHE 38 HB3 0.15 -0.05 -0.38 -0.04 3.06 2.73 1ak7A17 PHE 38 HD2 0.24 -0.03 -0.23 -0.04 7.28 7.22 1ak7A17 PHE 38 HE2 0.46 0.06 -0.09 -0.04 7.38 7.77 1ak7A17 PHE 38 HZ 0.91 0.08 -0.14 -0.04 7.32 8.12 1ak7A17 CYS 39 H 0.27 0.29 0.34 -0.55 8.50 8.85 1ak7A17 CYS 39 HA 0.19 -0.15 0.47 -0.75 4.58 4.33 1ak7A17 CYS 39 HB2 0.13 -0.10 0.21 -0.04 2.97 3.18 1ak7A17 CYS 39 HB3 0.12 0.25 -0.03 -0.04 2.97 3.27 1ak7A17 LEU 40 H 0.21 -0.38 0.16 -0.55 8.37 7.81 1ak7A17 LEU 40 HA 0.12 0.21 0.07 -0.75 4.35 4.00 1ak7A17 LEU 40 HB2 0.13 0.39 -0.09 -0.04 1.64 2.03 1ak7A17 LEU 40 HB3 0.10 -0.18 0.08 -0.04 1.64 1.59 1ak7A17 LEU 40 HG 0.14 -0.19 -0.11 -0.04 1.64 1.44 1ak7A17 LEU 40 HD13 0.25 -0.02 -0.20 -0.04 0.93 0.92 1ak7A17 LEU 40 HD23 0.19 0.01 -0.07 -0.04 0.89 0.98 1ak7A17 SER 41 H 0.08 0.55 0.08 -0.55 8.46 8.61 1ak7A17 SER 41 HA 0.06 0.03 0.26 -0.75 4.49 4.09 1ak7A17 SER 41 HB2 0.04 0.16 0.17 -0.04 3.95 4.28 1ak7A17 SER 41 HB3 0.04 -0.08 -0.09 -0.04 3.93 3.77 1ak7A17 ALA 42 H 0.04 0.14 0.14 -0.55 8.40 8.17 1ak7A17 ALA 42 HA 0.04 0.20 0.46 -0.75 4.34 4.29 1ak7A17 ALA 42 HB3 0.03 0.01 0.09 -0.04 1.41 1.51 1ak7A17 ASP 43 H 0.04 -0.07 -0.63 -0.55 8.40 7.19 1ak7A17 ASP 43 HA 0.02 0.24 0.84 -0.75 4.63 4.98 1ak7A17 ASP 43 HB2 0.02 0.03 0.11 -0.04 2.71 2.83 1ak7A17 ASP 43 HB3 0.02 -0.01 -0.06 -0.04 2.70 2.61 1ak7A17 LYS 44 H 0.04 0.35 -0.49 -0.55 8.42 7.76 1ak7A17 LYS 44 HA 0.05 -0.06 0.30 -0.75 4.32 3.86 1ak7A17 LYS 44 HB2 0.03 0.10 -0.51 -0.04 1.87 1.44 1ak7A17 LYS 44 HB3 0.03 -0.04 0.25 -0.04 1.79 1.99 1ak7A17 LYS 44 HG2 0.05 -0.09 0.03 -0.04 1.46 1.41 1ak7A17 LYS 44 HG3 0.02 0.04 -0.04 -0.04 1.46 1.44 1ak7A17 LYS 44 HD2 0.03 -0.10 -0.05 -0.04 1.69 1.52 1ak7A17 LYS 44 HD3 0.02 -0.05 0.02 -0.04 1.68 1.63 1ak7A17 LYS 44 HE2 0.01 0.07 -0.04 -0.04 2.99 3.00 1ak7A17 LYS 44 HE3 0.01 -0.04 -0.08 -0.04 2.99 2.84 1ak7A17 LYS 45 H 0.07 0.04 0.00 -0.55 8.42 7.98 1ak7A17 LYS 45 HA 0.05 -0.14 0.34 -0.75 4.32 3.82 1ak7A17 LYS 45 HB2 0.03 0.11 -0.29 -0.04 1.87 1.69 1ak7A17 LYS 45 HB3 0.03 -0.01 -0.09 -0.04 1.79 1.68 1ak7A17 LYS 45 HG2 0.03 -0.09 0.01 -0.04 1.46 1.36 1ak7A17 LYS 45 HG3 0.03 -0.01 -0.07 -0.04 1.46 1.37 1ak7A17 LYS 45 HD2 0.02 0.22 0.06 -0.04 1.69 1.95 1ak7A17 LYS 45 HD3 0.02 -0.06 -0.00 -0.04 1.68 1.60 1ak7A17 LYS 45 HE2 0.02 0.00 -0.02 -0.04 2.99 2.95 1ak7A17 LYS 45 HE3 0.02 -0.17 -0.02 -0.04 2.99 2.78 1ak7A17 CYS 46 H 0.05 -0.14 0.26 -0.55 8.50 8.12 1ak7A17 CYS 46 HA 0.02 -0.12 0.24 -0.75 4.58 3.96 1ak7A17 CYS 46 HB2 0.04 0.06 0.43 -0.04 2.97 3.46 1ak7A17 CYS 46 HB3 0.01 0.14 -0.55 -0.04 2.97 2.54 1ak7A17 ILE 47 H 0.02 -0.11 0.16 -0.55 8.25 7.77 1ak7A17 ILE 47 HA 0.20 -0.00 0.36 -0.75 4.18 3.98 1ak7A17 ILE 47 HB -0.08 -0.03 0.20 -0.04 1.89 1.95 1ak7A17 ILE 47 HG12 0.18 0.08 -0.01 -0.04 1.49 1.70 1ak7A17 ILE 47 HG13 0.51 -0.06 0.06 -0.04 1.21 1.68 1ak7A17 ILE 47 HG23 -0.31 -0.04 -0.13 -0.04 0.93 0.41 1ak7A17 ILE 47 HD13 0.04 0.03 0.02 -0.04 0.88 0.92 1ak7A17 ILE 48 H 0.32 -0.05 0.24 -0.55 8.25 8.21 1ak7A17 ILE 48 HA 0.12 0.03 0.51 -0.75 4.18 4.08 1ak7A17 ILE 48 HB 0.10 0.36 -0.78 -0.04 1.89 1.53 1ak7A17 ILE 48 HG12 0.08 -0.15 0.07 -0.04 1.49 1.45 1ak7A17 ILE 48 HG13 0.06 0.05 -0.02 -0.04 1.21 1.26 1ak7A17 ILE 48 HG23 0.12 -0.01 -0.87 -0.04 0.93 0.12 1ak7A17 ILE 48 HD13 0.08 0.02 -0.35 -0.04 0.88 0.59 1ak7A17 VAL 49 H 0.19 0.14 0.01 -0.55 8.24 8.03 1ak7A17 VAL 49 HA 0.28 0.27 0.41 -0.75 4.13 4.34 1ak7A17 VAL 49 HB 0.17 -0.04 0.15 -0.04 2.12 2.36 1ak7A17 VAL 49 HG13 0.13 0.02 -0.04 -0.04 0.97 1.04 1ak7A17 VAL 49 HG23 0.34 0.02 -0.16 -0.04 0.95 1.11 1ak7A17 GLU 50 H 0.15 0.31 0.24 -0.55 8.60 8.75 1ak7A17 GLU 50 HA 0.08 0.09 0.68 -0.75 4.29 4.39 1ak7A17 GLU 50 HB2 0.09 -0.06 -0.36 -0.04 2.09 1.72 1ak7A17 GLU 50 HB3 0.10 0.12 -0.13 -0.04 1.99 2.04 1ak7A17 GLU 50 HG2 0.06 -0.03 -0.15 -0.04 2.34 2.18 1ak7A17 GLU 50 HG3 0.06 0.06 -0.12 -0.04 2.34 2.30 1ak7A17 GLU 51 H 0.07 0.00 0.04 -0.55 8.60 8.16 1ak7A17 GLU 51 HA 0.04 0.08 0.36 -0.75 4.29 4.03 1ak7A17 GLU 51 HB2 0.05 0.03 0.14 -0.04 2.09 2.27 1ak7A17 GLU 51 HB3 0.07 0.05 -0.78 -0.04 1.99 1.29 1ak7A17 GLU 51 HG2 0.05 0.06 -0.22 -0.04 2.34 2.19 1ak7A17 GLU 51 HG3 0.04 -0.21 -0.34 -0.04 2.34 1.79 1ak7A17 GLY 52 H 0.06 -0.12 0.09 -0.55 8.43 7.92 1ak7A17 GLY 52 HA2 0.05 -0.00 0.35 -0.51 4.01 3.89 1ak7A17 GLY 52 HA3 0.03 0.22 0.84 -0.51 4.01 4.59 1ak7A17 LYS 53 H 0.05 -0.05 0.07 -0.55 8.42 7.93 1ak7A17 LYS 53 HA -0.02 0.26 0.82 -0.75 4.32 4.63 1ak7A17 LYS 53 HB2 0.00 -0.21 0.21 -0.04 1.87 1.83 1ak7A17 LYS 53 HB3 -0.13 0.20 0.20 -0.04 1.79 2.02 1ak7A17 LYS 53 HG2 0.01 -0.22 -0.87 -0.04 1.46 0.33 1ak7A17 LYS 53 HG3 0.02 -0.00 -0.09 -0.04 1.46 1.35 1ak7A17 LYS 53 HD2 0.01 -0.09 -0.16 -0.04 1.69 1.41 1ak7A17 LYS 53 HD3 -0.10 0.31 0.11 -0.04 1.68 1.96 1ak7A17 LYS 53 HE2 -0.17 -0.11 0.17 -0.04 2.99 2.85 1ak7A17 LYS 53 HE3 -0.05 0.14 -0.13 -0.04 2.99 2.91 1ak7A17 GLU 54 H 0.03 0.13 0.05 -0.55 8.60 8.27 1ak7A17 GLU 54 HA 0.22 -0.18 0.01 -0.75 4.29 3.58 1ak7A17 GLU 54 HB2 0.16 0.18 0.33 -0.04 2.09 2.72 1ak7A17 GLU 54 HB3 0.12 -0.12 -0.41 -0.04 1.99 1.54 1ak7A17 GLU 54 HG2 0.10 0.10 0.08 -0.04 2.34 2.57 1ak7A17 GLU 54 HG3 0.13 0.03 -0.55 -0.04 2.34 1.91 1ak7A17 ILE 55 H 0.27 -0.01 -0.06 -0.55 8.25 7.90 1ak7A17 ILE 55 HA 0.23 0.26 0.78 -0.75 4.18 4.69 1ak7A17 ILE 55 HB 0.35 -0.02 0.07 -0.04 1.89 2.25 1ak7A17 ILE 55 HG12 0.37 -0.04 -0.04 -0.04 1.49 1.73 1ak7A17 ILE 55 HG13 0.43 0.13 -0.16 -0.04 1.21 1.57 1ak7A17 ILE 55 HG23 0.38 -0.00 -0.08 -0.04 0.93 1.19 1ak7A17 ILE 55 HD13 0.13 -0.01 -0.06 -0.04 0.88 0.89 1ak7A17 LEU 56 H 0.14 0.17 0.04 -0.55 8.37 8.17 1ak7A17 LEU 56 HA 0.08 0.15 0.95 -0.75 4.35 4.78 1ak7A17 LEU 56 HB2 0.05 -0.09 0.20 -0.04 1.64 1.76 1ak7A17 LEU 56 HB3 0.04 0.03 0.37 -0.04 1.64 2.04 1ak7A17 LEU 56 HG 0.04 0.06 0.05 -0.04 1.64 1.76 1ak7A17 LEU 56 HD13 0.06 0.02 -0.04 -0.04 0.93 0.93 1ak7A17 LEU 56 HD23 0.08 0.01 -0.30 -0.04 0.89 0.65 1ak7A17 VAL 57 H 0.17 0.06 -0.64 -0.55 8.24 7.28 1ak7A17 VAL 57 HA 0.14 0.09 0.36 -0.75 4.13 3.97 1ak7A17 VAL 57 HB -0.12 0.06 0.16 -0.04 2.12 2.18 1ak7A17 VAL 57 HG13 -0.00 -0.05 -0.19 -0.04 0.97 0.68 1ak7A17 VAL 57 HG23 -0.04 -0.03 0.01 -0.04 0.95 0.85 1ak7A17 GLY 58 H 0.02 0.37 0.36 -0.55 8.43 8.63 1ak7A17 GLY 58 HA2 0.02 0.10 0.36 -0.51 4.01 3.98 1ak7A17 GLY 58 HA3 0.01 -0.05 0.20 -0.51 4.01 3.67 1ak7A17 ASP 59 H 0.04 0.59 -0.22 -0.55 8.40 8.26 1ak7A17 ASP 59 HA 0.00 0.04 0.27 -0.75 4.63 4.19 1ak7A17 ASP 59 HB2 0.05 -0.19 -0.06 -0.04 2.71 2.47 1ak7A17 ASP 59 HB3 -0.02 -0.06 -0.13 -0.04 2.70 2.45 1ak7A17 VAL 60 H 0.07 0.26 -1.17 -0.55 8.24 6.86 1ak7A17 VAL 60 HA 0.03 -0.29 0.29 -0.75 4.13 3.41 1ak7A17 VAL 60 HB 0.12 0.32 0.17 -0.04 2.12 2.70 1ak7A17 VAL 60 HG13 0.18 -0.00 -0.08 -0.04 0.97 1.03 1ak7A17 VAL 60 HG23 0.28 -0.08 -0.07 -0.04 0.95 1.03 1ak7A17 GLY 61 H -0.00 -0.12 -0.29 -0.55 8.43 7.46 1ak7A17 GLY 61 HA2 0.02 -0.04 0.15 -0.51 4.01 3.63 1ak7A17 GLY 61 HA3 0.02 0.21 0.63 -0.51 4.01 4.36 1ak7A17 VAL 62 H -0.01 0.47 -0.11 -0.55 8.24 8.04 1ak7A17 VAL 62 HA -0.01 0.13 0.61 -0.75 4.13 4.11 1ak7A17 VAL 62 HB -0.01 0.05 0.26 -0.04 2.12 2.38 1ak7A17 VAL 62 HG13 -0.02 -0.04 -0.02 -0.04 0.97 0.85 1ak7A17 VAL 62 HG23 -0.00 0.02 -0.04 -0.04 0.95 0.88 1ak7A17 THR 63 H -0.05 0.14 0.21 -0.55 8.28 8.03 1ak7A17 THR 63 HA -0.06 0.15 0.56 -0.75 4.39 4.29 1ak7A17 THR 63 HB -0.16 -0.07 -0.03 -0.04 4.32 4.01 1ak7A17 THR 63 HG23 -0.08 0.01 0.05 -0.04 1.22 1.15 1ak7A17 ILE 64 H -0.09 0.10 -0.15 -0.55 8.25 7.56 1ak7A17 ILE 64 HA -0.12 0.28 0.75 -0.75 4.18 4.34 1ak7A17 ILE 64 HB -0.02 -0.17 0.11 -0.04 1.89 1.77 1ak7A17 ILE 64 HG12 -0.32 0.01 -0.31 -0.04 1.49 0.82 1ak7A17 ILE 64 HG13 -0.08 0.30 -0.69 -0.04 1.21 0.69 1ak7A17 ILE 64 HG23 -0.36 0.03 -0.07 -0.04 0.93 0.48 1ak7A17 ILE 64 HD13 -0.09 -0.01 -0.24 -0.04 0.88 0.50 1ak7A17 THR 65 H 0.03 -0.06 0.09 -0.55 8.28 7.79 1ak7A17 THR 65 HA 0.03 0.27 0.64 -0.75 4.39 4.57 1ak7A17 THR 65 HB 0.03 0.05 0.14 -0.04 4.32 4.51 1ak7A17 THR 65 HG23 -0.00 0.05 -0.37 -0.04 1.22 0.86 1ak7A17 ASP 66 H 0.10 -0.19 -0.01 -0.55 8.40 7.74 1ak7A17 ASP 66 HA 0.17 0.07 0.24 -0.75 4.63 4.35 1ak7A17 ASP 66 HB2 0.09 0.06 -0.36 -0.04 2.71 2.46 1ak7A17 ASP 66 HB3 0.15 -0.01 0.28 -0.04 2.70 3.08 1ak7A17 PRO 67 HA 0.59 0.19 0.49 -0.51 4.44 5.21 1ak7A17 PRO 67 HB2 0.21 -0.25 0.23 -0.04 2.28 2.42 1ak7A17 PRO 67 HB3 0.15 0.17 0.07 -0.04 2.02 2.37 1ak7A17 PRO 67 HG2 0.04 -0.17 0.06 -0.04 2.03 1.91 1ak7A17 PRO 67 HG3 0.06 0.20 -0.01 -0.04 2.03 2.23 1ak7A17 PRO 67 HD2 0.10 -0.30 0.01 -0.04 3.68 3.45 1ak7A17 PRO 67 HD3 0.11 0.36 -0.71 -0.04 3.65 3.37 1ak7A17 PHE 68 H 0.08 -0.06 0.17 -0.55 8.34 7.98 1ak7A17 PHE 68 HA -0.18 0.09 0.37 -0.75 4.62 4.15 1ak7A17 PHE 68 HB2 -0.09 0.05 0.08 -0.04 3.15 3.14 1ak7A17 PHE 68 HB3 0.36 0.22 -0.40 -0.04 3.06 3.19 1ak7A17 PHE 68 HD2 -0.05 -0.06 -0.15 -0.04 7.28 6.98 1ak7A17 PHE 68 HE2 -0.07 -0.01 -0.15 -0.04 7.38 7.11 1ak7A17 PHE 68 HZ -0.04 0.02 -0.10 -0.04 7.32 7.17 1ak7A17 LYS 69 H -0.94 0.06 0.17 -0.55 8.42 7.16 1ak7A17 LYS 69 HA -1.44 0.16 0.31 -0.75 4.32 2.60 1ak7A17 LYS 69 HB2 -0.35 0.10 0.12 -0.04 1.87 1.70 1ak7A17 LYS 69 HB3 -0.57 0.01 0.14 -0.04 1.79 1.33 1ak7A17 LYS 69 HG2 -0.13 0.09 0.06 -0.04 1.46 1.44 1ak7A17 LYS 69 HG3 -0.27 -0.35 0.11 -0.04 1.46 0.91 1ak7A17 LYS 69 HD2 -0.08 0.03 -0.10 -0.04 1.69 1.50 1ak7A17 LYS 69 HD3 -0.16 0.03 -0.53 -0.04 1.68 0.99 1ak7A17 LYS 69 HE2 -0.09 0.04 -0.06 -0.04 2.99 2.84 1ak7A17 LYS 69 HE3 -0.11 -0.01 -0.01 -0.04 2.99 2.82 1ak7A17 HIS 70 H -0.25 -0.07 -0.93 -0.55 8.41 6.62 1ak7A17 HIS 70 HA -0.20 0.27 0.77 -0.75 4.63 4.71 1ak7A17 HIS 70 HB2 -0.11 0.14 0.01 -0.04 3.26 3.26 1ak7A17 HIS 70 HB3 -0.12 -0.14 0.01 -0.04 3.20 2.91 1ak7A17 HIS 70 HD2 -0.09 0.07 -0.06 -0.04 6.97 6.84 1ak7A17 HIS 70 HE1 0.02 -0.03 -0.17 -0.04 7.75 7.53 1ak7A17 PHE 71 H -0.29 0.18 0.04 -0.55 8.34 7.72 1ak7A17 PHE 71 HA -0.90 0.09 0.34 -0.75 4.62 3.41 1ak7A17 PHE 71 HB2 -0.44 -0.07 0.02 -0.04 3.15 2.62 1ak7A17 PHE 71 HB3 -0.60 0.09 0.15 -0.04 3.06 2.66 1ak7A17 PHE 71 HD2 -0.38 -0.03 -0.20 -0.04 7.28 6.63 1ak7A17 PHE 71 HE2 -0.69 -0.02 -0.20 -0.04 7.38 6.43 1ak7A17 PHE 71 HZ -0.29 0.03 -0.10 -0.04 7.32 6.92 1ak7A17 VAL 72 H -0.50 0.15 -0.61 -0.55 8.24 6.72 1ak7A17 VAL 72 HA -0.90 0.09 0.34 -0.75 4.13 2.91 1ak7A17 VAL 72 HB -0.41 0.01 0.09 -0.04 2.12 1.77 1ak7A17 VAL 72 HG13 -0.51 0.03 -0.10 -0.04 0.97 0.34 1ak7A17 VAL 72 HG23 -0.39 -0.08 -0.08 -0.04 0.95 0.36 1ak7A17 GLY 73 H -0.50 0.19 -0.64 -0.55 8.43 6.94 1ak7A17 GLY 73 HA2 -0.24 0.05 0.37 -0.51 4.01 3.68 1ak7A17 GLY 73 HA3 -0.24 0.06 0.28 -0.51 4.01 3.60 1ak7A17 MET 74 H -0.63 0.16 -0.69 -0.55 8.47 6.76 1ak7A17 MET 74 HA -0.24 0.11 0.48 -0.75 4.52 4.11 1ak7A17 MET 74 HB2 -0.66 0.07 0.05 -0.04 2.15 1.56 1ak7A17 MET 74 HB3 -0.24 -0.11 0.15 -0.04 2.03 1.78 1ak7A17 MET 74 HG2 -0.22 0.05 -0.12 -0.04 2.63 2.29 1ak7A17 MET 74 HG3 -0.64 -0.00 0.03 -0.04 2.56 1.91 1ak7A17 MET 74 HE3 -0.03 -0.03 -0.17 -0.04 2.10 1.83 1ak7A17 LEU 75 H -0.51 0.30 -1.26 -0.55 8.37 6.35 1ak7A17 LEU 75 HA -0.33 0.18 0.84 -0.75 4.35 4.28 1ak7A17 LEU 75 HB2 -1.72 -0.01 0.26 -0.04 1.64 0.12 1ak7A17 LEU 75 HB3 -4.10 -0.01 0.10 -0.04 1.64 -2.41 1ak7A17 LEU 75 HG -1.40 0.11 -0.52 -0.04 1.64 -0.22 1ak7A17 LEU 75 HD13 -1.40 -0.08 -0.18 -0.04 0.93 -0.77 1ak7A17 LEU 75 HD23 -0.83 0.03 -0.03 -0.04 0.89 0.01 1ak7A17 PRO 76 HA 0.18 0.14 0.49 -0.51 4.44 4.73 1ak7A17 PRO 76 HB2 0.09 -0.27 0.11 -0.04 2.28 2.16 1ak7A17 PRO 76 HB3 0.06 0.11 0.09 -0.04 2.02 2.24 1ak7A17 PRO 76 HG2 0.13 -0.05 -0.06 -0.04 2.03 2.01 1ak7A17 PRO 76 HG3 0.06 0.09 -0.03 -0.04 2.03 2.12 1ak7A17 PRO 76 HD2 0.41 0.25 0.14 -0.04 3.68 4.43 1ak7A17 PRO 76 HD3 0.04 0.21 -0.20 -0.04 3.65 3.66 1ak7A17 GLU 77 H 0.10 0.17 0.15 -0.55 8.60 8.47 1ak7A17 GLU 77 HA -0.18 0.14 0.67 -0.75 4.29 4.17 1ak7A17 GLU 77 HB2 -0.03 0.06 -0.06 -0.04 2.09 2.02 1ak7A17 GLU 77 HB3 -0.04 -0.05 0.08 -0.04 1.99 1.94 1ak7A17 GLU 77 HG2 0.16 0.05 -0.05 -0.04 2.34 2.46 1ak7A17 GLU 77 HG3 0.06 0.00 0.11 -0.04 2.34 2.47 1ak7A17 LYS 78 H 0.01 0.06 -0.16 -0.55 8.42 7.78 1ak7A17 LYS 78 HA -0.09 0.24 0.53 -0.75 4.32 4.25 1ak7A17 LYS 78 HB2 -0.02 0.03 0.10 -0.04 1.87 1.94 1ak7A17 LYS 78 HB3 -0.03 0.04 -0.03 -0.04 1.79 1.73 1ak7A17 LYS 78 HG2 0.00 0.05 -0.02 -0.04 1.46 1.46 1ak7A17 LYS 78 HG3 0.01 -0.20 0.04 -0.04 1.46 1.27 1ak7A17 LYS 78 HD2 0.04 -0.05 -0.19 -0.04 1.69 1.45 1ak7A17 LYS 78 HD3 0.01 0.04 -0.32 -0.04 1.68 1.37 1ak7A17 LYS 78 HE2 0.02 -0.04 -0.00 -0.04 2.99 2.93 1ak7A17 LYS 78 HE3 0.03 0.08 -0.06 -0.04 2.99 3.00 1ak7A17 ASP 79 H -0.10 0.20 -0.59 -0.55 8.40 7.36 1ak7A17 ASP 79 HA -0.04 0.05 0.72 -0.75 4.63 4.60 1ak7A17 ASP 79 HB2 0.14 0.06 0.01 -0.04 2.71 2.87 1ak7A17 ASP 79 HB3 0.07 0.03 -0.08 -0.04 2.70 2.68 1ak7A17 CYS 80 H -0.09 0.03 0.03 -0.55 8.50 7.92 1ak7A17 CYS 80 HA -0.52 0.17 0.49 -0.75 4.58 3.97 1ak7A17 CYS 80 HB2 -0.05 -0.13 0.20 -0.04 2.97 2.95 1ak7A17 CYS 80 HB3 0.32 -0.14 0.17 -0.04 2.97 3.28 1ak7A17 ARG 81 H 0.21 -0.13 0.10 -0.55 8.46 8.10 1ak7A17 ARG 81 HA 0.06 -0.18 0.76 -0.75 4.34 4.23 1ak7A17 ARG 81 HB2 0.20 0.14 0.34 -0.04 1.90 2.53 1ak7A17 ARG 81 HB3 0.08 0.03 -0.12 -0.04 1.80 1.74 1ak7A17 ARG 81 HG2 0.10 -0.11 -0.28 -0.04 1.67 1.35 1ak7A17 ARG 81 HG3 0.15 0.02 -1.51 -0.04 1.67 0.28 1ak7A17 ARG 81 HD2 0.14 0.03 -0.18 -0.04 3.22 3.17 1ak7A17 ARG 81 HD3 0.10 -0.00 -0.16 -0.04 3.22 3.12 1ak7A17 TYR 82 H -0.05 -0.17 0.06 -0.55 8.29 7.58 1ak7A17 TYR 82 HA -0.16 0.26 0.63 -0.75 4.56 4.54 1ak7A17 TYR 82 HB2 0.33 -0.21 0.06 -0.04 3.06 3.19 1ak7A17 TYR 82 HB3 0.41 -0.07 0.11 -0.04 2.98 3.39 1ak7A17 TYR 82 HD2 -0.51 -0.06 -0.10 -0.04 7.15 6.45 1ak7A17 TYR 82 HE2 -0.30 -0.02 -0.09 -0.04 6.85 6.40 1ak7A17 ALA 83 H 0.23 0.01 0.32 -0.55 8.40 8.41 1ak7A17 ALA 83 HA -0.56 -0.07 0.76 -0.75 4.34 3.71 1ak7A17 ALA 83 HB3 0.35 0.07 0.03 -0.04 1.41 1.81 1ak7A17 LEU 84 H 0.41 0.24 0.19 -0.55 8.37 8.67 1ak7A17 LEU 84 HA 0.37 0.21 0.72 -0.75 4.35 4.89 1ak7A17 LEU 84 HB2 0.48 -0.03 0.14 -0.04 1.64 2.20 1ak7A17 LEU 84 HB3 0.12 0.08 -0.07 -0.04 1.64 1.74 1ak7A17 LEU 84 HG 0.78 -0.14 -0.10 -0.04 1.64 2.14 1ak7A17 LEU 84 HD13 -0.55 0.04 -0.17 -0.04 0.93 0.20 1ak7A17 LEU 84 HD23 0.11 0.01 -0.17 -0.04 0.89 0.81 1ak7A17 TYR 85 H 0.30 0.48 0.18 -0.55 8.29 8.69 1ak7A17 TYR 85 HA -0.03 -0.08 0.91 -0.75 4.56 4.61 1ak7A17 TYR 85 HB2 -0.92 -0.02 -0.00 -0.04 3.06 2.07 1ak7A17 TYR 85 HB3 -0.15 0.11 0.17 -0.04 2.98 3.07 1ak7A17 TYR 85 HD2 -0.03 -0.11 -0.00 -0.04 7.15 6.97 1ak7A17 TYR 85 HE2 0.05 -0.08 -0.01 -0.04 6.85 6.77 1ak7A17 ASP 86 H -0.21 0.08 0.01 -0.55 8.40 7.73 1ak7A17 ASP 86 HA -0.28 -0.07 0.35 -0.75 4.63 3.88 1ak7A17 ASP 86 HB2 -0.20 -0.21 0.18 -0.04 2.71 2.44 1ak7A17 ASP 86 HB3 -0.27 0.13 0.10 -0.04 2.70 2.61 1ak7A17 ALA 87 H -0.25 -0.02 -0.11 -0.55 8.40 7.47 1ak7A17 ALA 87 HA -0.30 0.11 0.41 -0.75 4.34 3.82 1ak7A17 ALA 87 HB3 0.13 0.05 -0.02 -0.04 1.41 1.54 1ak7A17 SER 88 H 0.16 0.17 -0.01 -0.55 8.46 8.23 1ak7A17 SER 88 HA -0.11 -0.07 0.35 -0.75 4.49 3.91 1ak7A17 SER 88 HB2 0.02 -0.04 0.08 -0.04 3.95 3.97 1ak7A17 SER 88 HB3 -0.03 0.19 0.26 -0.04 3.93 4.31 1ak7A17 PHE 89 H -0.50 0.43 0.14 -0.55 8.34 7.87 1ak7A17 PHE 89 HA -0.03 0.06 0.72 -0.75 4.62 4.61 1ak7A17 PHE 89 HB2 -0.10 0.02 0.04 -0.04 3.15 3.07 1ak7A17 PHE 89 HB3 -0.42 0.03 -0.19 -0.04 3.06 2.44 1ak7A17 PHE 89 HD2 -0.11 -0.00 -0.16 -0.04 7.28 6.97 1ak7A17 PHE 89 HE2 -0.02 -0.07 0.03 -0.04 7.38 7.28 1ak7A17 PHE 89 HZ 0.03 0.01 -0.02 -0.04 7.32 7.31 1ak7A17 GLU 90 H 0.13 0.03 0.16 -0.55 8.60 8.37 1ak7A17 GLU 90 HA -0.13 0.37 0.20 -0.75 4.29 3.97 1ak7A17 GLU 90 HB2 0.06 -0.07 -0.09 -0.04 2.09 1.95 1ak7A17 GLU 90 HB3 0.01 -0.02 -0.16 -0.04 1.99 1.79 1ak7A17 GLU 90 HG2 -0.03 -0.06 0.06 -0.04 2.34 2.27 1ak7A17 GLU 90 HG3 -0.03 -0.07 -0.08 -0.04 2.34 2.12 1ak7A17 THR 91 H 0.03 0.17 0.10 -0.55 8.28 8.03 1ak7A17 THR 91 HA 0.17 -0.23 0.75 -0.75 4.39 4.33 1ak7A17 THR 91 HB 0.39 0.12 0.02 -0.04 4.32 4.80 1ak7A17 THR 91 HG23 0.04 0.03 -0.01 -0.04 1.22 1.23 1ak7A17 LYS 92 H 0.07 0.51 0.21 -0.55 8.42 8.66 1ak7A17 LYS 92 HA 0.04 0.05 0.37 -0.75 4.32 4.02 1ak7A17 LYS 92 HB2 0.04 0.07 0.15 -0.04 1.87 2.09 1ak7A17 LYS 92 HB3 0.03 -0.03 0.06 -0.04 1.79 1.81 1ak7A17 LYS 92 HG2 0.03 -0.00 0.04 -0.04 1.46 1.49 1ak7A17 LYS 92 HG3 0.04 -0.09 -0.24 -0.04 1.46 1.13 1ak7A17 LYS 92 HD2 0.03 0.01 0.09 -0.04 1.69 1.77 1ak7A17 LYS 92 HD3 0.02 -0.01 0.05 -0.04 1.68 1.70 1ak7A17 LYS 92 HE2 0.02 -0.02 0.02 -0.04 2.99 2.97 1ak7A17 LYS 92 HE3 0.02 -0.01 0.03 -0.04 2.99 2.98 1ak7A17 GLU 93 H 0.05 0.00 -0.41 -0.55 8.60 7.70 1ak7A17 GLU 93 HA 0.01 0.07 0.42 -0.75 4.29 4.04 1ak7A17 GLU 93 HB2 -0.00 0.09 -0.07 -0.04 2.09 2.06 1ak7A17 GLU 93 HB3 0.00 0.00 0.05 -0.04 1.99 2.00 1ak7A17 GLU 93 HG2 0.04 -0.01 0.04 -0.04 2.34 2.37 1ak7A17 GLU 93 HG3 0.07 -0.05 0.08 -0.04 2.34 2.41 1ak7A17 SER 94 H 0.02 -0.15 -0.20 -0.55 8.46 7.58 1ak7A17 SER 94 HA -0.00 0.04 0.30 -0.75 4.49 4.08 1ak7A17 SER 94 HB2 -0.04 0.14 0.16 -0.04 3.95 4.17 1ak7A17 SER 94 HB3 -0.03 -0.29 0.28 -0.04 3.93 3.85 1ak7A17 ARG 95 H -0.04 0.14 0.15 -0.55 8.46 8.15 1ak7A17 ARG 95 HA -0.13 -0.09 0.20 -0.75 4.34 3.56 1ak7A17 ARG 95 HB2 -0.08 0.00 -0.01 -0.04 1.90 1.77 1ak7A17 ARG 95 HB3 -0.05 -0.02 0.13 -0.04 1.80 1.83 1ak7A17 ARG 95 HG2 -0.06 0.00 0.04 -0.04 1.67 1.62 1ak7A17 ARG 95 HG3 -0.10 0.07 -0.25 -0.04 1.67 1.36 1ak7A17 ARG 95 HD2 -0.07 -0.01 -0.10 -0.04 3.22 2.99 1ak7A17 ARG 95 HD3 -0.04 -0.01 -0.02 -0.04 3.22 3.11 1ak7A17 LYS 96 H -0.39 0.18 -0.05 -0.55 8.42 7.61 1ak7A17 LYS 96 HA -0.25 0.01 0.42 -0.75 4.32 3.75 1ak7A17 LYS 96 HB2 -0.42 0.05 -0.06 -0.04 1.87 1.40 1ak7A17 LYS 96 HB3 -0.32 -0.06 -0.06 -0.04 1.79 1.32 1ak7A17 LYS 96 HG2 -0.15 -0.02 0.23 -0.04 1.46 1.48 1ak7A17 LYS 96 HG3 -0.13 0.10 -0.35 -0.04 1.46 1.04 1ak7A17 LYS 96 HD2 -0.09 -0.06 -0.06 -0.04 1.69 1.44 1ak7A17 LYS 96 HD3 -0.09 -0.02 -0.02 -0.04 1.68 1.51 1ak7A17 LYS 96 HE2 -0.05 0.07 -0.22 -0.04 2.99 2.74 1ak7A17 LYS 96 HE3 -0.03 -0.08 -0.06 -0.04 2.99 2.79 1ak7A17 GLU 97 H -0.24 0.22 0.08 -0.55 8.60 8.12 1ak7A17 GLU 97 HA -0.32 -0.10 0.75 -0.75 4.29 3.88 1ak7A17 GLU 97 HB2 -0.14 -0.01 0.01 -0.04 2.09 1.90 1ak7A17 GLU 97 HB3 -0.15 0.02 0.13 -0.04 1.99 1.95 1ak7A17 GLU 97 HG2 -0.14 -0.07 -0.28 -0.04 2.34 1.81 1ak7A17 GLU 97 HG3 -0.14 -0.13 -0.68 -0.04 2.34 1.34 1ak7A17 GLU 98 H 0.20 0.15 0.04 -0.55 8.60 8.44 1ak7A17 GLU 98 HA -0.06 0.15 0.92 -0.75 4.29 4.54 1ak7A17 GLU 98 HB2 0.00 0.02 -0.03 -0.04 2.09 2.04 1ak7A17 GLU 98 HB3 0.37 -0.01 0.00 -0.04 1.99 2.31 1ak7A17 GLU 98 HG2 0.17 -0.05 0.04 -0.04 2.34 2.46 1ak7A17 GLU 98 HG3 -0.09 0.25 -0.28 -0.04 2.34 2.17 1ak7A17 LEU 99 H -0.11 0.19 0.03 -0.55 8.37 7.94 1ak7A17 LEU 99 HA -0.13 0.30 0.47 -0.75 4.35 4.24 1ak7A17 LEU 99 HB2 -0.05 -0.13 -0.28 -0.04 1.64 1.14 1ak7A17 LEU 99 HB3 -0.15 -0.02 -0.10 -0.04 1.64 1.33 1ak7A17 LEU 99 HG -0.10 -0.00 -0.24 -0.04 1.64 1.26 1ak7A17 LEU 99 HD13 -0.11 0.06 -0.20 -0.04 0.93 0.64 1ak7A17 LEU 99 HD23 -0.21 0.02 -0.09 -0.04 0.89 0.56 1ak7A17 MET 100 H 0.11 0.09 0.19 -0.55 8.47 8.32 1ak7A17 MET 100 HA 0.10 0.06 0.81 -0.75 4.52 4.75 1ak7A17 MET 100 HB2 0.02 -0.10 0.11 -0.04 2.15 2.13 1ak7A17 MET 100 HB3 -0.04 0.12 0.11 -0.04 2.03 2.19 1ak7A17 MET 100 HG2 0.36 0.29 -0.14 -0.04 2.63 3.10 1ak7A17 MET 100 HG3 0.15 -0.14 -0.55 -0.04 2.56 1.98 1ak7A17 MET 100 HE3 -0.08 -0.01 0.01 -0.04 2.10 1.97 1ak7A17 PHE 101 H 0.21 0.08 0.07 -0.55 8.34 8.14 1ak7A17 PHE 101 HA 0.25 -0.04 0.39 -0.75 4.62 4.46 1ak7A17 PHE 101 HB2 0.13 -0.01 -0.08 -0.04 3.15 3.15 1ak7A17 PHE 101 HB3 0.08 -0.15 0.07 -0.04 3.06 3.03 1ak7A17 PHE 101 HD2 0.34 0.05 -0.04 -0.04 7.28 7.59 1ak7A17 PHE 101 HE2 0.23 -0.02 -0.07 -0.04 7.38 7.48 1ak7A17 PHE 101 HZ -1.04 -0.11 -0.06 -0.04 7.32 6.07 1ak7A17 PHE 102 H 0.44 0.03 0.33 -0.55 8.34 8.60 1ak7A17 PHE 102 HA 0.11 0.11 1.11 -0.75 4.62 5.20 1ak7A17 PHE 102 HB2 0.24 0.25 0.31 -0.04 3.15 3.91 1ak7A17 PHE 102 HB3 0.27 -0.04 0.04 -0.04 3.06 3.29 1ak7A17 PHE 102 HD2 0.09 -0.04 -0.04 -0.04 7.28 7.25 1ak7A17 PHE 102 HE2 0.05 -0.01 -0.00 -0.04 7.38 7.37 1ak7A17 PHE 102 HZ 0.01 0.06 -0.00 -0.04 7.32 7.34 1ak7A17 LEU 103 H 0.07 0.14 0.00 -0.55 8.37 8.04 1ak7A17 LEU 103 HA -0.10 0.09 0.58 -0.75 4.35 4.17 1ak7A17 LEU 103 HB2 0.10 -0.07 0.18 -0.04 1.64 1.80 1ak7A17 LEU 103 HB3 0.12 0.06 0.00 -0.04 1.64 1.79 1ak7A17 LEU 103 HG -0.02 0.03 -0.26 -0.04 1.64 1.36 1ak7A17 LEU 103 HD13 0.13 0.06 -0.16 -0.04 0.93 0.92 1ak7A17 LEU 103 HD23 -0.62 -0.04 -0.47 -0.04 0.89 -0.28 1ak7A17 TRP 104 H 0.32 0.44 -0.82 -0.55 7.97 7.37 1ak7A17 TRP 104 HA 0.07 -0.16 0.20 -0.75 4.62 3.98 1ak7A17 TRP 104 HB2 -0.01 -0.10 0.10 -0.04 3.23 3.18 1ak7A17 TRP 104 HB3 -0.06 0.43 0.08 -0.04 3.23 3.64 1ak7A17 TRP 104 HD1 -0.10 0.14 0.26 -0.04 7.22 7.48 1ak7A17 TRP 104 HE1 -0.11 -0.12 -0.13 -0.04 10.20 9.80 1ak7A17 TRP 104 HE3 0.05 -0.14 -0.04 -0.04 7.59 7.42 1ak7A17 TRP 104 HZ2 -0.07 0.01 -0.41 -0.04 7.44 6.93 1ak7A17 TRP 104 HZ3 0.03 -0.05 -0.54 -0.04 7.13 6.54 1ak7A17 TRP 104 HH2 -0.02 -0.15 -0.22 -0.04 7.19 6.76 1ak7A17 ALA 105 H 0.15 -0.20 0.23 -0.55 8.40 8.04 1ak7A17 ALA 105 HA -0.27 0.17 0.92 -0.75 4.34 4.41 1ak7A17 ALA 105 HB3 -0.04 -0.03 0.05 -0.04 1.41 1.35 1ak7A17 PRO 106 HA -0.51 -0.08 0.31 -0.51 4.44 3.65 1ak7A17 PRO 106 HB2 -0.40 0.03 0.13 -0.04 2.28 2.00 1ak7A17 PRO 106 HB3 -0.97 0.09 0.10 -0.04 2.02 1.20 1ak7A17 PRO 106 HG2 -0.53 -0.11 -0.19 -0.04 2.03 1.17 1ak7A17 PRO 106 HG3 -1.12 0.41 -0.17 -0.04 2.03 1.12 1ak7A17 PRO 106 HD2 -0.65 0.07 0.02 -0.04 3.68 3.08 1ak7A17 PRO 106 HD3 -1.95 0.19 -0.45 -0.04 3.65 1.40 1ak7A17 GLU 107 H -0.16 0.16 0.11 -0.55 8.60 8.16 1ak7A17 GLU 107 HA -0.11 0.12 0.37 -0.75 4.29 3.92 1ak7A17 GLU 107 HB2 -0.07 -0.06 0.11 -0.04 2.09 2.04 1ak7A17 GLU 107 HB3 -0.06 0.02 0.15 -0.04 1.99 2.06 1ak7A17 GLU 107 HG2 -0.06 0.03 0.14 -0.04 2.34 2.40 1ak7A17 GLU 107 HG3 -0.03 0.05 0.14 -0.04 2.34 2.45 1ak7A17 LEU 108 H -0.19 -0.15 -0.83 -0.55 8.37 6.66 1ak7A17 LEU 108 HA -0.09 0.19 0.90 -0.75 4.35 4.59 1ak7A17 LEU 108 HB2 -0.10 0.23 -0.13 -0.04 1.64 1.60 1ak7A17 LEU 108 HB3 -0.07 -0.04 0.03 -0.04 1.64 1.52 1ak7A17 LEU 108 HG -0.08 -0.18 -0.59 -0.04 1.64 0.75 1ak7A17 LEU 108 HD13 -0.07 0.02 -0.05 -0.04 0.93 0.79 1ak7A17 LEU 108 HD23 -0.04 0.00 -0.08 -0.04 0.89 0.73 1ak7A17 ALA 109 H -0.24 -0.06 -0.08 -0.55 8.40 7.47 1ak7A17 ALA 109 HA -0.17 -0.08 -0.01 -0.75 4.34 3.32 1ak7A17 ALA 109 HB3 -0.27 0.02 -0.10 -0.04 1.41 1.01 1ak7A17 PRO 110 HA -0.07 0.19 0.46 -0.51 4.44 4.52 1ak7A17 PRO 110 HB2 -0.05 -0.17 0.08 -0.04 2.28 2.10 1ak7A17 PRO 110 HB3 -0.04 0.17 0.16 -0.04 2.02 2.27 1ak7A17 PRO 110 HG2 -0.05 -0.14 0.08 -0.04 2.03 1.88 1ak7A17 PRO 110 HG3 -0.03 0.20 0.14 -0.04 2.03 2.30 1ak7A17 PRO 110 HD2 -0.13 -0.10 0.13 -0.04 3.68 3.53 1ak7A17 PRO 110 HD3 -0.09 0.47 -0.12 -0.04 3.65 3.88 1ak7A17 LEU 111 H -0.06 0.24 0.20 -0.55 8.37 8.20 1ak7A17 LEU 111 HA -0.10 0.16 0.38 -0.75 4.35 4.03 1ak7A17 LEU 111 HB2 -0.05 -0.02 0.14 -0.04 1.64 1.67 1ak7A17 LEU 111 HB3 -0.05 0.04 0.00 -0.04 1.64 1.59 1ak7A17 LEU 111 HG -0.06 0.07 0.05 -0.04 1.64 1.65 1ak7A17 LEU 111 HD13 -0.04 0.02 0.08 -0.04 0.93 0.94 1ak7A17 LEU 111 HD23 -0.04 0.02 0.02 -0.04 0.89 0.85 1ak7A17 LYS 112 H -0.06 0.14 -0.33 -0.55 8.42 7.62 1ak7A17 LYS 112 HA -0.05 0.14 0.40 -0.75 4.32 4.06 1ak7A17 LYS 112 HB2 0.01 -0.08 0.03 -0.04 1.87 1.79 1ak7A17 LYS 112 HB3 -0.01 0.10 0.07 -0.04 1.79 1.92 1ak7A17 LYS 112 HG2 -0.01 0.11 0.01 -0.04 1.46 1.53 1ak7A17 LYS 112 HG3 -0.05 -0.15 -0.11 -0.04 1.46 1.11 1ak7A17 LYS 112 HD2 0.05 0.04 -0.06 -0.04 1.69 1.68 1ak7A17 LYS 112 HD3 0.02 0.11 -0.01 -0.04 1.68 1.75 1ak7A17 LYS 112 HE2 -0.07 0.00 -0.35 -0.04 2.99 2.53 1ak7A17 LYS 112 HE3 0.04 -0.14 -0.86 -0.04 2.99 1.99 1ak7A17 SER 113 H -0.20 0.57 -0.55 -0.55 8.46 7.73 1ak7A17 SER 113 HA -0.89 -0.02 0.97 -0.75 4.49 3.79 1ak7A17 SER 113 HB2 -0.72 0.09 0.01 -0.04 3.95 3.29 1ak7A17 SER 113 HB3 -0.04 -0.09 0.05 -0.04 3.93 3.81 1ak7A17 LYS 114 H -0.29 0.25 -0.05 -0.55 8.42 7.78 1ak7A17 LYS 114 HA -0.30 0.19 0.71 -0.75 4.32 4.17 1ak7A17 LYS 114 HB2 -0.14 0.03 -0.08 -0.04 1.87 1.64 1ak7A17 LYS 114 HB3 -0.17 0.07 0.00 -0.04 1.79 1.65 1ak7A17 LYS 114 HG2 -0.27 -0.26 -0.24 -0.04 1.46 0.64 1ak7A17 LYS 114 HG3 -0.17 0.05 -0.22 -0.04 1.46 1.08 1ak7A17 LYS 114 HD2 -0.17 0.09 -0.53 -0.04 1.69 1.04 1ak7A17 LYS 114 HD3 -0.14 0.01 -0.28 -0.04 1.68 1.24 1ak7A17 LYS 114 HE2 -0.20 -0.11 -0.17 -0.04 2.99 2.47 1ak7A17 LYS 114 HE3 -0.23 0.15 -0.17 -0.04 2.99 2.70 1ak7A17 MET 115 H -0.20 -0.01 -0.11 -0.55 8.47 7.60 1ak7A17 MET 115 HA -0.07 0.25 0.86 -0.75 4.52 4.81 1ak7A17 MET 115 HB2 -0.06 -0.04 -0.08 -0.04 2.15 1.92 1ak7A17 MET 115 HB3 -0.04 0.06 -0.01 -0.04 2.03 2.00 1ak7A17 MET 115 HG2 -0.10 -0.21 -0.24 -0.04 2.63 2.04 1ak7A17 MET 115 HG3 -0.07 -0.13 0.03 -0.04 2.56 2.36 1ak7A17 MET 115 HE3 -0.03 0.00 0.00 -0.04 2.10 2.03 1ak7A17 ILE 116 H -0.12 0.00 -0.17 -0.55 8.25 7.41 1ak7A17 ILE 116 HA 0.01 0.33 0.40 -0.75 4.18 4.17 1ak7A17 ILE 116 HB -0.04 0.46 0.30 -0.04 1.89 2.57 1ak7A17 ILE 116 HG12 -0.01 -0.03 0.07 -0.04 1.49 1.48 1ak7A17 ILE 116 HG13 0.02 -0.24 0.08 -0.04 1.21 1.03 1ak7A17 ILE 116 HG23 0.10 -0.10 -0.02 -0.04 0.93 0.87 1ak7A17 ILE 116 HD13 -0.01 -0.06 -0.90 -0.04 0.88 -0.12 1ak7A17 TYR 117 H -0.02 0.46 0.15 -0.55 8.29 8.33 1ak7A17 TYR 117 HA 0.14 -0.06 0.58 -0.75 4.56 4.48 1ak7A17 TYR 117 HB2 0.43 -0.09 0.03 -0.04 3.06 3.39 1ak7A17 TYR 117 HB3 0.14 0.01 0.15 -0.04 2.98 3.23 1ak7A17 TYR 117 HD2 0.08 -0.04 -0.37 -0.04 7.15 6.77 1ak7A17 TYR 117 HE2 -0.30 -0.08 -0.05 -0.04 6.85 6.37 1ak7A17 ALA 118 H -0.17 -0.04 -0.74 -0.55 8.40 6.90 1ak7A17 ALA 118 HA 0.08 0.09 0.21 -0.75 4.34 3.97 1ak7A17 ALA 118 HB3 -0.09 0.00 -0.44 -0.04 1.41 0.84 1ak7A17 SER 119 H 0.09 0.21 -0.93 -0.55 8.46 7.29 1ak7A17 SER 119 HA 0.09 0.21 0.82 -0.75 4.49 4.86 1ak7A17 SER 119 HB2 0.04 0.08 -0.07 -0.04 3.95 3.96 1ak7A17 SER 119 HB3 0.05 0.03 -0.01 -0.04 3.93 3.96 1ak7A17 SER 120 H 0.20 0.01 -0.03 -0.55 8.46 8.10 1ak7A17 SER 120 HA 0.09 0.26 0.69 -0.75 4.49 4.77 1ak7A17 SER 120 HB2 0.15 0.18 -0.11 -0.04 3.95 4.13 1ak7A17 SER 120 HB3 0.21 -0.15 0.05 -0.04 3.93 3.99 1ak7A17 LYS 121 H 0.24 0.52 -0.37 -0.55 8.42 8.26 1ak7A17 LYS 121 HA -0.09 -0.11 0.36 -0.75 4.32 3.72 1ak7A17 LYS 121 HB2 0.37 0.26 0.02 -0.04 1.87 2.48 1ak7A17 LYS 121 HB3 0.16 0.11 -0.15 -0.04 1.79 1.87 1ak7A17 LYS 121 HG2 0.22 -0.01 -0.03 -0.04 1.46 1.59 1ak7A17 LYS 121 HG3 -0.52 -0.15 0.03 -0.04 1.46 0.77 1ak7A17 LYS 121 HD2 0.14 -0.09 -0.10 -0.04 1.69 1.59 1ak7A17 LYS 121 HD3 0.49 0.09 -0.07 -0.04 1.68 2.15 1ak7A17 LYS 121 HE2 0.20 -0.03 -0.12 -0.04 2.99 3.00 1ak7A17 LYS 121 HE3 0.19 0.03 -0.11 -0.04 2.99 3.06 1ak7A17 ASP 122 H 0.06 0.21 -0.78 -0.55 8.40 7.35 1ak7A17 ASP 122 HA 0.01 0.13 0.38 -0.75 4.63 4.39 1ak7A17 ASP 122 HB2 0.03 0.10 0.02 -0.04 2.71 2.83 1ak7A17 ASP 122 HB3 0.02 0.01 -0.02 -0.04 2.70 2.67 1ak7A17 ALA 123 H 0.00 0.27 -0.29 -0.55 8.40 7.84 1ak7A17 ALA 123 HA -0.04 0.14 0.35 -0.75 4.34 4.04 1ak7A17 ALA 123 HB3 -0.01 -0.01 0.11 -0.04 1.41 1.46 1ak7A17 ILE 124 H -0.14 0.32 -0.12 -0.55 8.25 7.75 1ak7A17 ILE 124 HA -0.43 -0.08 0.37 -0.75 4.18 3.29 1ak7A17 ILE 124 HB -0.39 -0.17 0.09 -0.04 1.89 1.39 1ak7A17 ILE 124 HG12 -1.72 0.14 -0.27 -0.04 1.49 -0.40 1ak7A17 ILE 124 HG13 -1.82 -0.07 -0.00 -0.04 1.21 -0.73 1ak7A17 ILE 124 HG23 -0.34 0.03 0.03 -0.04 0.93 0.60 1ak7A17 ILE 124 HD13 -0.47 -0.03 -0.05 -0.04 0.88 0.29 1ak7A17 LYS 125 H -0.18 0.36 -0.63 -0.55 8.42 7.41 1ak7A17 LYS 125 HA -0.14 -0.02 0.32 -0.75 4.32 3.73 1ak7A17 LYS 125 HB2 -0.04 0.10 0.33 -0.04 1.87 2.21 1ak7A17 LYS 125 HB3 -0.04 0.06 -0.06 -0.04 1.79 1.71 1ak7A17 LYS 125 HG2 0.02 0.03 -0.03 -0.04 1.46 1.44 1ak7A17 LYS 125 HG3 -0.03 -0.07 0.01 -0.04 1.46 1.33 1ak7A17 LYS 125 HD2 0.22 -0.07 -0.07 -0.04 1.69 1.73 1ak7A17 LYS 125 HD3 0.08 0.04 0.01 -0.04 1.68 1.77 1ak7A17 LYS 125 HE2 0.13 -0.16 -0.38 -0.04 2.99 2.53 1ak7A17 LYS 125 HE3 0.05 -0.05 -0.45 -0.04 2.99 2.50 1ak7A17 LYS 126 H -0.11 0.38 -0.58 -0.55 8.42 7.55 1ak7A17 LYS 126 HA -0.06 0.10 0.43 -0.75 4.32 4.03 1ak7A17 LYS 126 HB2 -0.07 0.14 0.16 -0.04 1.87 2.06 1ak7A17 LYS 126 HB3 -0.05 -0.05 0.08 -0.04 1.79 1.73 1ak7A17 LYS 126 HG2 -0.04 0.23 0.01 -0.04 1.46 1.62 1ak7A17 LYS 126 HG3 -0.03 -0.11 -0.02 -0.04 1.46 1.26 1ak7A17 LYS 126 HD2 -0.03 -0.03 0.03 -0.04 1.69 1.61 1ak7A17 LYS 126 HD3 -0.03 0.02 -0.02 -0.04 1.68 1.61 1ak7A17 LYS 126 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.92 1ak7A17 LYS 126 HE3 -0.02 -0.01 -0.07 -0.04 2.99 2.85 1ak7A17 LYS 127 H -0.14 0.27 -0.45 -0.55 8.42 7.55 1ak7A17 LYS 127 HA -0.05 0.23 0.83 -0.75 4.32 4.58 1ak7A17 LYS 127 HB2 -0.09 -0.05 -0.09 -0.04 1.87 1.60 1ak7A17 LYS 127 HB3 0.02 -0.07 0.10 -0.04 1.79 1.80 1ak7A17 LYS 127 HG2 -0.12 0.14 -0.05 -0.04 1.46 1.40 1ak7A17 LYS 127 HG3 -0.08 -0.23 -0.00 -0.04 1.46 1.11 1ak7A17 LYS 127 HD2 -0.04 -0.03 -0.04 -0.04 1.69 1.54 1ak7A17 LYS 127 HD3 -0.04 0.15 -0.09 -0.04 1.68 1.66 1ak7A17 LYS 127 HE2 -0.05 0.20 -0.27 -0.04 2.99 2.84 1ak7A17 LYS 127 HE3 -0.07 -0.05 -0.32 -0.04 2.99 2.51 1ak7A17 PHE 128 H -0.03 0.25 -0.24 -0.55 8.34 7.76 1ak7A17 PHE 128 HA -0.30 0.09 0.51 -0.75 4.62 4.16 1ak7A17 PHE 128 HB2 -0.39 0.05 -0.01 -0.04 3.15 2.77 1ak7A17 PHE 128 HB3 -0.39 -0.09 0.07 -0.04 3.06 2.61 1ak7A17 PHE 128 HD2 -1.04 0.02 -0.47 -0.04 7.28 5.76 1ak7A17 PHE 128 HE2 0.00 0.03 -0.06 -0.04 7.38 7.31 1ak7A17 PHE 128 HZ -0.09 -0.08 -0.06 -0.04 7.32 7.05 1ak7A17 GLN 129 H -0.23 0.18 -1.23 -0.55 8.47 6.64 1ak7A17 GLN 129 HA -0.14 0.10 0.24 -0.75 4.36 3.80 1ak7A17 GLN 129 HB2 -0.51 -0.09 -0.03 -0.04 2.15 1.48 1ak7A17 GLN 129 HB3 -0.21 0.02 -0.01 -0.04 2.02 1.78 1ak7A17 GLN 129 HG2 -0.36 0.06 -0.15 -0.04 2.40 1.91 1ak7A17 GLN 129 HG3 -0.30 -0.01 0.00 -0.04 2.39 2.04 1ak7A17 GLN 129 HE21 -0.07 0.00 0.06 -0.04 6.97 6.92 1ak7A17 GLN 129 HE22 -0.09 -0.05 0.03 -0.04 7.69 7.54 1ak7A17 GLY 130 H -0.44 0.05 -0.56 -0.55 8.43 6.93 1ak7A17 GLY 130 HA2 -0.08 0.18 0.94 -0.51 4.01 4.55 1ak7A17 GLY 130 HA3 -0.04 0.00 0.30 -0.51 4.01 3.76 1ak7A17 ILE 131 H -0.08 0.35 -0.00 -0.55 8.25 7.97 1ak7A17 ILE 131 HA -0.30 -0.00 0.35 -0.75 4.18 3.47 1ak7A17 ILE 131 HB -0.02 0.15 0.08 -0.04 1.89 2.06 1ak7A17 ILE 131 HG12 -0.21 0.06 -0.01 -0.04 1.49 1.29 1ak7A17 ILE 131 HG13 -0.13 -0.05 -0.05 -0.04 1.21 0.94 1ak7A17 ILE 131 HG23 0.12 -0.01 -0.37 -0.04 0.93 0.62 1ak7A17 ILE 131 HD13 -0.48 -0.04 0.04 -0.04 0.88 0.36 1ak7A17 LYS 132 H -0.08 0.05 -0.63 -0.55 8.42 7.21 1ak7A17 LYS 132 HA -0.22 0.01 0.27 -0.75 4.32 3.64 1ak7A17 LYS 132 HB2 -0.12 0.18 0.24 -0.04 1.87 2.12 1ak7A17 LYS 132 HB3 -0.23 -0.02 -0.03 -0.04 1.79 1.47 1ak7A17 LYS 132 HG2 -0.11 0.06 -0.81 -0.04 1.46 0.56 1ak7A17 LYS 132 HG3 -0.13 -0.14 -0.19 -0.04 1.46 0.96 1ak7A17 LYS 132 HD2 -0.06 -0.20 -0.39 -0.04 1.69 1.00 1ak7A17 LYS 132 HD3 -0.01 -0.01 -0.08 -0.04 1.68 1.53 1ak7A17 LYS 132 HE2 -0.10 -0.02 -0.04 -0.04 2.99 2.79 1ak7A17 LYS 132 HE3 -0.16 0.04 -0.01 -0.04 2.99 2.82 1ak7A17 HIS 133 H 0.01 0.38 -0.87 -0.55 8.41 7.39 1ak7A17 HIS 133 HA -0.00 0.19 0.58 -0.75 4.63 4.65 1ak7A17 HIS 133 HB2 -0.05 -0.04 0.19 -0.04 3.26 3.32 1ak7A17 HIS 133 HB3 -0.09 -0.01 0.03 -0.04 3.20 3.09 1ak7A17 HIS 133 HD2 -0.08 0.09 -0.05 -0.04 6.97 6.89 1ak7A17 HIS 133 HE1 -0.03 -0.04 0.07 -0.04 7.75 7.70 1ak7A17 GLU 134 H 0.15 0.18 -0.03 -0.55 8.60 8.36 1ak7A17 GLU 134 HA 0.38 -0.11 0.45 -0.75 4.29 4.26 1ak7A17 GLU 134 HB2 0.19 -0.03 0.12 -0.04 2.09 2.32 1ak7A17 GLU 134 HB3 0.14 0.11 0.13 -0.04 1.99 2.33 1ak7A17 GLU 134 HG2 0.35 -0.06 -0.08 -0.04 2.34 2.51 1ak7A17 GLU 134 HG3 0.49 -0.05 -0.03 -0.04 2.34 2.70 1ak7A17 CYS 135 H -0.02 0.23 0.25 -0.55 8.50 8.42 1ak7A17 CYS 135 HA -0.06 0.19 0.79 -0.75 4.58 4.75 1ak7A17 CYS 135 HB2 -0.36 0.03 0.05 -0.04 2.97 2.66 1ak7A17 CYS 135 HB3 -0.60 -0.06 0.36 -0.04 2.97 2.63 1ak7A17 GLN 136 H -0.09 0.06 0.16 -0.55 8.47 8.05 1ak7A17 GLN 136 HA 0.12 -0.22 0.29 -0.75 4.36 3.81 1ak7A17 GLN 136 HB2 0.07 0.04 0.08 -0.04 2.15 2.29 1ak7A17 GLN 136 HB3 0.07 0.13 0.20 -0.04 2.02 2.38 1ak7A17 GLN 136 HG2 0.08 0.11 -0.04 -0.04 2.40 2.51 1ak7A17 GLN 136 HG3 0.11 -0.12 0.15 -0.04 2.39 2.49 1ak7A17 GLN 136 HE21 0.08 -0.01 -0.01 -0.04 6.97 6.99 1ak7A17 GLN 136 HE22 0.06 0.06 -0.00 -0.04 7.69 7.77 1ak7A17 ALA 137 H 0.20 0.24 -0.04 -0.55 8.40 8.25 1ak7A17 ALA 137 HA 0.28 0.21 0.65 -0.75 4.34 4.72 1ak7A17 ALA 137 HB3 0.71 -0.00 -0.05 -0.04 1.41 2.03 1ak7A17 ASN 138 H 0.20 -0.04 -0.03 -0.55 8.53 8.12 1ak7A17 ASN 138 HA -0.16 0.24 0.26 -0.75 4.76 4.35 1ak7A17 ASN 138 HB2 0.04 0.23 0.51 -0.04 2.88 3.61 1ak7A17 ASN 138 HB3 -0.03 -0.10 0.27 -0.04 2.79 2.89 1ak7A17 ASN 138 HD21 0.06 0.31 -0.45 -0.04 7.03 6.91 1ak7A17 ASN 138 HD22 0.03 -0.05 -0.11 -0.04 7.74 7.58 1ak7A17 GLY 139 H 0.39 -0.03 -0.06 -0.55 8.43 8.19 1ak7A17 GLY 139 HA2 0.23 0.14 0.39 -0.51 4.01 4.25 1ak7A17 GLY 139 HA3 0.18 0.13 0.39 -0.51 4.01 4.19 1ak7A17 PRO 140 HA -0.32 0.15 0.45 -0.51 4.44 4.21 1ak7A17 PRO 140 HB2 -0.13 -0.01 0.03 -0.04 2.28 2.14 1ak7A17 PRO 140 HB3 -0.25 0.34 0.14 -0.04 2.02 2.21 1ak7A17 PRO 140 HG2 0.07 0.03 0.00 -0.04 2.03 2.09 1ak7A17 PRO 140 HG3 0.15 0.12 0.05 -0.04 2.03 2.31 1ak7A17 PRO 140 HD2 0.20 0.12 0.20 -0.04 3.68 4.16 1ak7A17 PRO 140 HD3 0.47 0.16 0.14 -0.04 3.65 4.39 1ak7A17 GLU 141 H 0.18 -0.00 -0.76 -0.55 8.60 7.47 1ak7A17 GLU 141 HA 0.18 0.13 0.62 -0.75 4.29 4.47 1ak7A17 GLU 141 HB2 0.08 0.04 0.03 -0.04 2.09 2.20 1ak7A17 GLU 141 HB3 0.10 -0.00 -0.00 -0.04 1.99 2.04 1ak7A17 GLU 141 HG2 0.09 0.07 -0.51 -0.04 2.34 1.94 1ak7A17 GLU 141 HG3 0.07 -0.06 -0.06 -0.04 2.34 2.25 1ak7A17 ASP 142 H 0.22 0.41 -0.29 -0.55 8.40 8.18 1ak7A17 ASP 142 HA 0.09 0.13 0.45 -0.75 4.63 4.55 1ak7A17 ASP 142 HB2 0.25 -0.18 -0.09 -0.04 2.71 2.65 1ak7A17 ASP 142 HB3 0.15 0.17 0.05 -0.04 2.70 3.03 1ak7A17 LEU 143 H 0.21 0.04 -0.75 -0.55 8.37 7.32 1ak7A17 LEU 143 HA 0.33 0.23 0.55 -0.75 4.35 4.70 1ak7A17 LEU 143 HB2 0.35 0.08 -0.14 -0.04 1.64 1.89 1ak7A17 LEU 143 HB3 0.17 -0.02 0.01 -0.04 1.64 1.76 1ak7A17 LEU 143 HG 0.66 0.11 -0.24 -0.04 1.64 2.13 1ak7A17 LEU 143 HD13 0.24 -0.06 -0.09 -0.04 0.93 0.98 1ak7A17 LEU 143 HD23 -0.45 -0.01 -0.11 -0.04 0.89 0.28 1ak7A17 ASN 144 H 0.02 0.34 -0.88 -0.55 8.53 7.47 1ak7A17 ASN 144 HA 0.05 -0.03 0.34 -0.75 4.76 4.37 1ak7A17 ASN 144 HB2 0.03 0.37 0.20 -0.04 2.88 3.43 1ak7A17 ASN 144 HB3 -0.09 -0.05 0.00 -0.04 2.79 2.62 1ak7A17 ASN 144 HD21 0.18 0.04 0.20 -0.04 7.03 7.41 1ak7A17 ASN 144 HD22 0.01 0.13 0.10 -0.04 7.74 7.94 1ak7A17 ARG 145 H -0.29 0.14 0.19 -0.55 8.46 7.95 1ak7A17 ARG 145 HA -0.59 0.22 0.54 -0.75 4.34 3.76 1ak7A17 ARG 145 HB2 -1.48 0.08 -0.02 -0.04 1.90 0.44 1ak7A17 ARG 145 HB3 -0.29 0.00 0.00 -0.04 1.80 1.47 1ak7A17 ARG 145 HG2 0.52 -0.14 0.09 -0.04 1.67 2.10 1ak7A17 ARG 145 HG3 -0.00 -0.12 0.20 -0.04 1.67 1.70 1ak7A17 ARG 145 HD2 -0.20 0.11 -0.09 -0.04 3.22 3.01 1ak7A17 ARG 145 HD3 -0.25 0.00 -0.06 -0.04 3.22 2.87 1ak7A17 ALA 146 H -0.24 0.03 -0.14 -0.55 8.40 7.50 1ak7A17 ALA 146 HA -0.19 0.35 0.43 -0.75 4.34 4.18 1ak7A17 ALA 146 HB3 -0.09 0.03 0.00 -0.04 1.41 1.32 1ak7A17 CYS 147 H -0.16 -0.03 -0.54 -0.55 8.50 7.22 1ak7A17 CYS 147 HA -0.06 0.18 0.38 -0.75 4.58 4.32 1ak7A17 CYS 147 HB2 -0.06 -0.09 -0.03 -0.04 2.97 2.75 1ak7A17 CYS 147 HB3 -0.08 0.20 -0.17 -0.04 2.97 2.88 1ak7A17 ILE 148 H -0.16 0.42 -0.32 -0.55 8.25 7.64 1ak7A17 ILE 148 HA -0.08 0.11 0.50 -0.75 4.18 3.95 1ak7A17 ILE 148 HB 0.19 -0.05 0.19 -0.04 1.89 2.19 1ak7A17 ILE 148 HG12 -0.36 0.45 -0.20 -0.04 1.49 1.34 1ak7A17 ILE 148 HG13 0.17 -0.09 -0.00 -0.04 1.21 1.25 1ak7A17 ILE 148 HG23 0.07 -0.01 0.01 -0.04 0.93 0.95 1ak7A17 ILE 148 HD13 -0.03 -0.12 -0.18 -0.04 0.88 0.51 1ak7A17 ALA 149 H -0.06 0.05 -1.18 -0.55 8.40 6.66 1ak7A17 ALA 149 HA 0.12 -0.05 0.42 -0.75 4.34 4.07 1ak7A17 ALA 149 HB3 -0.08 -0.04 -0.17 -0.04 1.41 1.09 1ak7A17 GLU 150 H -0.06 -0.04 -1.51 -0.55 8.60 6.44 1ak7A17 GLU 150 HA -0.04 0.19 0.15 -0.75 4.29 3.84 1ak7A17 GLU 150 HB2 -0.03 0.05 -0.03 -0.04 2.09 2.03 1ak7A17 GLU 150 HB3 -0.05 -0.05 0.09 -0.04 1.99 1.93 1ak7A17 GLU 150 HG2 -0.05 0.11 -0.22 -0.04 2.34 2.14 1ak7A17 GLU 150 HG3 -0.04 -0.05 -0.17 -0.04 2.34 2.04 1ak7A17 LYS 151 H -0.11 0.11 0.05 -0.55 8.42 7.93 1ak7A17 LYS 151 HA -0.12 0.14 0.51 -0.75 4.32 4.10 1ak7A17 LYS 151 HB2 -0.15 0.05 0.09 -0.04 1.87 1.81 1ak7A17 LYS 151 HB3 -0.17 -0.05 0.27 -0.04 1.79 1.80 1ak7A17 LYS 151 HG2 -0.58 0.02 -0.12 -0.04 1.46 0.74 1ak7A17 LYS 151 HG3 -0.58 0.01 -0.05 -0.04 1.46 0.80 1ak7A17 LYS 151 HD2 -0.22 -0.01 -0.02 -0.04 1.69 1.40 1ak7A17 LYS 151 HD3 -0.32 -0.02 -0.04 -0.04 1.68 1.27 1ak7A17 LYS 151 HE2 -0.07 0.03 -0.72 -0.04 2.99 2.18 1ak7A17 LYS 151 HE3 -0.07 -0.10 -0.17 -0.04 2.99 2.61 1ak7A17 LEU 152 H -0.18 -0.03 -0.13 -0.55 8.37 7.48 1ak7A17 LEU 152 HA -0.18 0.23 0.78 -0.75 4.35 4.42 1ak7A17 LEU 152 HB2 -0.42 -0.05 -0.02 -0.04 1.64 1.11 1ak7A17 LEU 152 HB3 -0.52 0.01 0.06 -0.04 1.64 1.16 1ak7A17 LEU 152 HG -0.42 -0.03 0.07 -0.04 1.64 1.22 1ak7A17 LEU 152 HD13 -0.68 -0.04 -0.04 -0.04 0.93 0.14 1ak7A17 LEU 152 HD23 -0.74 0.01 -0.06 -0.04 0.89 0.05 1ak7A17 GLY 153 H -0.08 -0.05 -0.45 -0.55 8.43 7.31 1ak7A17 GLY 153 HA2 -0.00 -0.08 0.54 -0.51 4.01 3.96 1ak7A17 GLY 153 HA3 0.00 0.28 0.20 -0.51 4.01 3.98 1ak7A17 GLY 154 H -0.05 0.02 -1.07 -0.55 8.43 6.79 1ak7A17 GLY 154 HA2 -0.01 0.19 0.79 -0.51 4.01 4.46 1ak7A17 GLY 154 HA3 -0.03 0.27 0.38 -0.51 4.01 4.13 1ak7A17 SER 155 H -0.01 -0.01 -0.67 -0.55 8.46 7.23 1ak7A17 SER 155 HA 0.01 0.15 0.61 -0.75 4.49 4.51 1ak7A17 SER 155 HB2 -0.00 0.08 -0.36 -0.04 3.95 3.62 1ak7A17 SER 155 HB3 0.01 -0.14 0.04 -0.04 3.93 3.81 1ak7A17 LEU 156 H 0.02 0.24 0.03 -0.55 8.37 8.12 1ak7A17 LEU 156 HA 0.03 0.18 0.62 -0.75 4.35 4.42 1ak7A17 LEU 156 HB2 0.04 -0.09 0.30 -0.04 1.64 1.84 1ak7A17 LEU 156 HB3 0.03 0.06 0.14 -0.04 1.64 1.83 1ak7A17 LEU 156 HG 0.03 -0.15 -0.38 -0.04 1.64 1.09 1ak7A17 LEU 156 HD13 0.03 -0.00 -0.02 -0.04 0.93 0.90 1ak7A17 LEU 156 HD23 0.02 0.01 -0.16 -0.04 0.89 0.71 1ak7A17 ILE 157 H 0.04 0.18 0.01 -0.55 8.25 7.94 1ak7A17 ILE 157 HA 0.12 -0.04 1.33 -0.75 4.18 4.83 1ak7A17 ILE 157 HB 0.20 0.13 0.46 -0.04 1.89 2.64 1ak7A17 ILE 157 HG12 0.02 0.12 0.04 -0.04 1.49 1.63 1ak7A17 ILE 157 HG13 0.07 -0.08 -0.00 -0.04 1.21 1.16 1ak7A17 ILE 157 HG23 0.09 0.01 -0.16 -0.04 0.93 0.82 1ak7A17 ILE 157 HD13 0.00 -0.07 -0.19 -0.04 0.88 0.58 1ak7A17 VAL 158 H 0.14 0.14 0.23 -0.55 8.24 8.20 1ak7A17 VAL 158 HA 0.06 0.18 0.32 -0.75 4.13 3.95 1ak7A17 VAL 158 HB 0.08 -0.11 -0.62 -0.04 2.12 1.43 1ak7A17 VAL 158 HG13 0.05 -0.01 -0.20 -0.04 0.97 0.77 1ak7A17 VAL 158 HG23 0.04 0.02 -0.41 -0.04 0.95 0.57 1ak7A17 ALA 159 H 0.18 0.40 0.23 -0.55 8.40 8.66 1ak7A17 ALA 159 HA 0.14 -0.12 0.94 -0.75 4.34 4.55 1ak7A17 ALA 159 HB3 0.18 0.04 0.16 -0.04 1.41 1.75 1ak7A17 PHE 160 H 0.21 0.05 -0.02 -0.55 8.34 8.03 1ak7A17 PHE 160 HA 0.03 0.05 0.30 -0.75 4.62 4.24 1ak7A17 PHE 160 HB2 0.00 0.26 0.11 -0.04 3.15 3.48 1ak7A17 PHE 160 HB3 -0.09 -0.00 0.13 -0.04 3.06 3.06 1ak7A17 PHE 160 HD2 -0.03 -0.10 -0.25 -0.04 7.28 6.86 1ak7A17 PHE 160 HE2 0.00 0.05 0.08 -0.04 7.38 7.47 1ak7A17 PHE 160 HZ 0.19 0.07 -0.17 -0.04 7.32 7.38 1ak7A17 GLU 161 H 0.17 0.26 -1.14 -0.55 8.60 7.33 1ak7A17 GLU 161 HA 0.01 0.46 0.69 -0.75 4.29 4.70 1ak7A17 GLU 161 HB2 0.05 -0.15 0.07 -0.04 2.09 2.02 1ak7A17 GLU 161 HB3 0.05 -0.10 -0.22 -0.04 1.99 1.69 1ak7A17 GLU 161 HG2 0.00 0.50 0.32 -0.04 2.34 3.11 1ak7A17 GLU 161 HG3 0.01 -0.04 0.15 -0.04 2.34 2.41 1ak7A17 GLY 162 H 0.10 -0.39 -0.64 -0.55 8.43 6.96 1ak7A17 GLY 162 HA2 0.04 0.31 0.83 -0.51 4.01 4.68 1ak7A17 GLY 162 HA3 0.06 0.35 0.23 -0.51 4.01 4.14 1ak7A17 CYS 163 H 0.08 0.41 0.47 -0.55 8.50 8.92 1ak7A17 CYS 163 HA 0.05 0.12 0.39 -0.75 4.58 4.39 1ak7A17 CYS 163 HB2 0.10 -0.18 0.27 -0.04 2.97 3.12 1ak7A17 CYS 163 HB3 0.08 0.06 0.09 -0.04 2.97 3.16 1ak7A17 PRO 164 HA 0.05 0.16 0.40 -0.51 4.44 4.54 1ak7A17 PRO 164 HB2 0.06 0.04 -0.05 -0.04 2.28 2.28 1ak7A17 PRO 164 HB3 0.13 0.11 0.07 -0.04 2.02 2.29 1ak7A17 PRO 164 HG2 0.34 -0.08 0.13 -0.04 2.03 2.38 1ak7A17 PRO 164 HG3 0.32 0.21 0.08 -0.04 2.03 2.60 1ak7A17 PRO 164 HD2 0.16 -0.30 0.32 -0.04 3.68 3.81 1ak7A17 PRO 164 HD3 0.13 0.26 0.21 -0.04 3.65 4.21 1ak7A17 VAL 165 H 0.05 -0.38 -0.59 -0.55 8.24 6.76 1ak7A17 VAL 165 HA -0.03 0.21 0.28 -0.75 4.13 3.83 1ak7A17 VAL 165 HB -0.14 0.16 0.06 -0.04 2.12 2.17 1ak7A17 VAL 165 HG13 -0.10 -0.03 -0.02 -0.04 0.97 0.78 1ak7A17 VAL 165 HG23 -0.38 -0.11 -0.24 -0.04 0.95 0.17