============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 5 1.000 8.436 48.245 13.605 -99.200 -91.000 PHE 6 1.000 3.633 40.521 14.251 -99.200 -91.000 TRP 11 1.040 12.168 33.468 22.207 -99.200 -91.000 TRP6 11 1.020 10.862 32.937 24.108 -99.200 -91.000 HIS 25 0.900 12.598 39.933 36.068 -99.200 -91.000 TYR 46 0.840 11.400 25.011 27.759 -99.200 -91.000 PHE 49 1.000 8.799 29.220 31.931 -99.200 -91.000 TYR 66 0.840 -0.220 16.985 10.343 -99.200 -91.000 PHE 73 1.000 -2.052 12.938 11.494 -99.200 -91.000 TRP 89 1.040 0.016 36.393 17.162 -99.200 -91.000 TRP6 89 1.020 -0.349 37.323 15.021 -99.200 -91.000 HIS 94 0.900 12.061 29.865 10.246 -99.200 -91.000 HIS 99 0.900 17.862 23.113 3.557 -99.200 -91.000 PHE 101 1.000 13.023 19.282 10.815 -99.200 -91.000 HIS 114 0.900 -6.762 22.611 11.893 -99.200 -91.000 PHE 143 1.000 5.301 38.171 -7.368 -99.200 -91.000 TRP 156 1.040 -5.295 37.909 2.796 -99.200 -91.000 TRP6 156 1.020 -3.030 37.272 2.690 -99.200 -91.000 TYR 163 0.840 12.355 38.319 1.148 -99.200 -91.000 TRP 167 1.040 18.491 36.233 -1.007 -99.200 -91.000 TRP6 167 1.020 19.967 38.068 -0.982 -99.200 -91.000 TRP 174 1.040 26.028 42.476 2.952 -99.200 -91.000 TRP6 174 1.020 25.065 44.625 3.265 -99.200 -91.000 HIS 184 0.900 9.550 43.336 3.464 -99.200 -91.000 TRP 190 1.040 1.202 37.573 -6.072 -99.200 -91.000 TRP6 190 1.020 -0.466 36.599 -4.703 -99.200 -91.000 HIS 194 0.900 -1.693 37.734 -8.685 -99.200 -91.000 TYR 207 0.840 15.192 41.651 6.268 -99.200 -91.000 HIS 223 0.900 6.051 53.963 1.915 -99.200 -91.000 PHE 228 1.000 12.996 44.936 11.791 -99.200 -91.000 PHE 239 1.000 12.409 40.448 20.418 -99.200 -91.000 HIS 247 0.900 8.598 55.098 18.504 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sq7A1 ALA 2 HA 0.02 -0.07 0.17 -0.75 4.34 3.71 1sq7A1 ALA 2 HB3 0.02 -0.04 0.01 -0.04 1.41 1.36 1sq7A1 PRO 3 HA 0.02 0.07 0.61 -0.51 4.44 4.63 1sq7A1 PRO 3 HB2 0.03 0.04 -0.11 -0.04 2.28 2.20 1sq7A1 PRO 3 HB3 0.01 -0.01 0.08 -0.04 2.02 2.06 1sq7A1 PRO 3 HG2 0.02 -0.01 0.04 -0.04 2.03 2.03 1sq7A1 PRO 3 HG3 0.01 -0.03 0.05 -0.04 2.03 2.01 1sq7A1 PRO 3 HD2 0.03 0.10 0.15 -0.04 3.68 3.92 1sq7A1 PRO 3 HD3 0.02 0.06 0.16 -0.04 3.65 3.85 1sq7A1 ARG 4 H 0.04 0.10 0.14 -0.55 8.46 8.19 1sq7A1 ARG 4 HA 0.07 0.12 0.66 -0.75 4.34 4.44 1sq7A1 ARG 4 HB2 0.07 -0.07 0.05 -0.04 1.90 1.91 1sq7A1 ARG 4 HB3 0.07 0.01 -0.11 -0.04 1.80 1.73 1sq7A1 ARG 4 HG2 0.05 0.06 -0.10 -0.04 1.67 1.64 1sq7A1 ARG 4 HG3 0.04 -0.04 0.05 -0.04 1.67 1.69 1sq7A1 ARG 4 HD2 0.05 -0.04 -0.51 -0.04 3.22 2.68 1sq7A1 ARG 4 HD3 0.04 0.07 -0.40 -0.04 3.22 2.88 1sq7A1 LYS 5 H 0.10 0.14 0.14 -0.55 8.42 8.24 1sq7A1 LYS 5 HA 0.12 -0.01 0.39 -0.75 4.32 4.07 1sq7A1 LYS 5 HB2 0.11 -0.01 0.14 -0.04 1.87 2.08 1sq7A1 LYS 5 HB3 0.16 -0.01 0.04 -0.04 1.79 1.93 1sq7A1 LYS 5 HG2 0.13 0.19 0.09 -0.04 1.46 1.83 1sq7A1 LYS 5 HG3 0.10 -0.06 0.03 -0.04 1.46 1.49 1sq7A1 LYS 5 HD2 0.14 -0.05 -0.03 -0.04 1.69 1.71 1sq7A1 LYS 5 HD3 0.12 0.00 -0.15 -0.04 1.68 1.61 1sq7A1 LYS 5 HE2 0.08 -0.02 -0.03 -0.04 2.99 2.97 1sq7A1 LYS 5 HE3 0.09 -0.05 -0.03 -0.04 2.99 2.96 1sq7A1 PHE 6 H 0.25 0.13 0.27 -0.55 8.34 8.44 1sq7A1 PHE 6 HA 0.03 0.21 0.46 -0.75 4.62 4.57 1sq7A1 PHE 6 HB2 0.02 0.01 0.15 -0.04 3.15 3.28 1sq7A1 PHE 6 HB3 0.03 -0.04 0.10 -0.04 3.06 3.11 1sq7A1 PHE 6 HD2 -0.02 0.07 -0.11 -0.04 7.28 7.18 1sq7A1 PHE 6 HE2 -0.04 0.08 -0.07 -0.04 7.38 7.30 1sq7A1 PHE 6 HZ 0.05 -0.06 -0.08 -0.04 7.32 7.19 1sq7A1 PHE 7 H -0.43 0.44 0.43 -0.55 8.34 8.23 1sq7A1 PHE 7 HA -0.15 0.23 1.00 -0.75 4.62 4.94 1sq7A1 PHE 7 HB2 -0.09 0.17 -0.08 -0.04 3.15 3.11 1sq7A1 PHE 7 HB3 -0.18 -0.09 0.10 -0.04 3.06 2.84 1sq7A1 PHE 7 HD2 -0.14 -0.02 -0.22 -0.04 7.28 6.86 1sq7A1 PHE 7 HE2 -0.57 -0.06 -0.20 -0.04 7.38 6.51 1sq7A1 PHE 7 HZ -1.36 -0.08 -0.24 -0.04 7.32 5.60 1sq7A1 VAL 8 H -0.46 0.66 0.20 -0.55 8.24 8.09 1sq7A1 VAL 8 HA -0.09 0.05 1.10 -0.75 4.13 4.43 1sq7A1 VAL 8 HB -0.18 0.04 0.10 -0.04 2.12 2.03 1sq7A1 VAL 8 HG13 0.01 -0.03 -0.22 -0.04 0.97 0.68 1sq7A1 VAL 8 HG23 -0.08 -0.01 -0.13 -0.04 0.95 0.68 1sq7A1 GLY 9 H 0.03 0.68 0.32 -0.55 8.43 8.91 1sq7A1 GLY 9 HA2 -0.19 0.26 0.96 -0.51 4.01 4.54 1sq7A1 GLY 9 HA3 -0.03 -0.04 0.30 -0.51 4.01 3.73 1sq7A1 GLY 10 H -0.10 0.59 0.27 -0.55 8.43 8.65 1sq7A1 GLY 10 HA2 -0.09 0.10 0.92 -0.51 4.01 4.42 1sq7A1 GLY 10 HA3 -0.39 0.07 0.32 -0.51 4.01 3.50 1sq7A1 ASN 11 H -0.03 0.42 0.11 -0.55 8.53 8.48 1sq7A1 ASN 11 HA -0.15 0.04 0.71 -0.75 4.76 4.60 1sq7A1 ASN 11 HB2 -0.01 -0.02 -0.00 -0.04 2.88 2.80 1sq7A1 ASN 11 HB3 0.01 0.08 0.10 -0.04 2.79 2.94 1sq7A1 ASN 11 HD21 -0.62 -0.07 -0.04 -0.04 7.03 6.25 1sq7A1 ASN 11 HD22 -0.02 0.03 -0.07 -0.04 7.74 7.64 1sq7A1 TRP 12 H -0.12 0.58 0.31 -0.55 7.97 8.19 1sq7A1 TRP 12 HA -0.10 0.03 0.36 -0.75 4.62 4.16 1sq7A1 TRP 12 HB2 -0.03 0.13 0.16 -0.04 3.23 3.45 1sq7A1 TRP 12 HB3 -0.04 -0.06 0.04 -0.04 3.23 3.13 1sq7A1 TRP 12 HD1 -0.21 -0.11 -0.47 -0.04 7.22 6.39 1sq7A1 TRP 12 HE1 -0.26 0.08 -0.08 -0.04 10.20 9.89 1sq7A1 TRP 12 HE3 0.02 -0.03 0.02 -0.04 7.59 7.56 1sq7A1 TRP 12 HZ2 -0.02 0.04 -0.07 -0.04 7.44 7.34 1sq7A1 TRP 12 HZ3 0.07 -0.03 -0.04 -0.04 7.13 7.09 1sq7A1 TRP 12 HH2 0.01 0.05 -0.03 -0.04 7.19 7.17 1sq7A1 LYS 13 H 0.05 0.05 -0.22 -0.55 8.42 7.74 1sq7A1 LYS 13 HA -0.02 -0.01 0.19 -0.75 4.32 3.73 1sq7A1 LYS 13 HB2 0.04 0.20 0.02 -0.04 1.87 2.08 1sq7A1 LYS 13 HB3 0.01 -0.12 0.11 -0.04 1.79 1.75 1sq7A1 LYS 13 HG2 -0.07 -0.03 -0.17 -0.04 1.46 1.15 1sq7A1 LYS 13 HG3 0.02 0.19 -0.43 -0.04 1.46 1.20 1sq7A1 LYS 13 HD2 0.02 0.00 -0.07 -0.04 1.69 1.60 1sq7A1 LYS 13 HD3 -0.01 -0.04 -0.04 -0.04 1.68 1.55 1sq7A1 LYS 13 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.90 1sq7A1 LYS 13 HE3 0.04 0.01 -0.04 -0.04 2.99 2.96 1sq7A1 MET 14 H 0.04 0.11 0.07 -0.55 8.47 8.14 1sq7A1 MET 14 HA 0.08 0.11 0.73 -0.75 4.52 4.68 1sq7A1 MET 14 HB2 0.05 -0.04 0.09 -0.04 2.15 2.20 1sq7A1 MET 14 HB3 0.05 0.00 0.23 -0.04 2.03 2.27 1sq7A1 MET 14 HG2 0.05 0.02 -0.03 -0.04 2.63 2.63 1sq7A1 MET 14 HG3 0.05 -0.01 0.02 -0.04 2.56 2.58 1sq7A1 MET 14 HE3 0.05 -0.00 0.03 -0.04 2.10 2.14 1sq7A1 ASN 15 H 0.12 0.43 -0.09 -0.55 8.53 8.44 1sq7A1 ASN 15 HA 0.03 0.05 0.77 -0.75 4.76 4.85 1sq7A1 ASN 15 HB2 0.03 0.27 -0.05 -0.04 2.88 3.09 1sq7A1 ASN 15 HB3 -0.04 -0.07 -0.04 -0.04 2.79 2.59 1sq7A1 ASN 15 HD21 0.02 -0.11 -0.12 -0.04 7.03 6.78 1sq7A1 ASN 15 HD22 0.04 0.38 -0.16 -0.04 7.74 7.95 1sq7A1 GLY 16 H -0.01 0.09 0.10 -0.55 8.43 8.06 1sq7A1 GLY 16 HA2 -0.10 -0.04 0.33 -0.51 4.01 3.69 1sq7A1 GLY 16 HA3 -0.16 0.17 0.31 -0.51 4.01 3.82 1sq7A1 ASP 17 H -0.20 0.04 0.23 -0.55 8.40 7.92 1sq7A1 ASP 17 HA -0.35 0.28 0.68 -0.75 4.63 4.49 1sq7A1 ASP 17 HB2 -0.07 -0.04 0.18 -0.04 2.71 2.75 1sq7A1 ASP 17 HB3 -0.01 0.17 0.01 -0.04 2.70 2.83 1sq7A1 LYS 18 H -0.28 0.23 0.14 -0.55 8.42 7.95 1sq7A1 LYS 18 HA -0.78 0.13 0.33 -0.75 4.32 3.25 1sq7A1 LYS 18 HB2 -0.22 -0.04 0.16 -0.04 1.87 1.73 1sq7A1 LYS 18 HB3 -0.31 0.08 -0.03 -0.04 1.79 1.50 1sq7A1 LYS 18 HG2 -1.40 0.07 0.05 -0.04 1.46 0.14 1sq7A1 LYS 18 HG3 -0.55 -0.02 0.07 -0.04 1.46 0.91 1sq7A1 LYS 18 HD2 -0.07 0.00 0.05 -0.04 1.69 1.62 1sq7A1 LYS 18 HD3 -0.15 -0.00 0.03 -0.04 1.68 1.52 1sq7A1 LYS 18 HE2 -0.12 0.03 0.01 -0.04 2.99 2.87 1sq7A1 LYS 18 HE3 -0.18 0.00 0.03 -0.04 2.99 2.81 1sq7A1 LYS 19 H -0.14 0.03 -0.23 -0.55 8.42 7.52 1sq7A1 LYS 19 HA -0.05 0.18 0.49 -0.75 4.32 4.19 1sq7A1 LYS 19 HB2 -0.05 0.06 0.07 -0.04 1.87 1.91 1sq7A1 LYS 19 HB3 -0.07 -0.08 0.11 -0.04 1.79 1.70 1sq7A1 LYS 19 HG2 -0.05 -0.01 -0.17 -0.04 1.46 1.18 1sq7A1 LYS 19 HG3 -0.04 0.03 -0.04 -0.04 1.46 1.37 1sq7A1 LYS 19 HD2 -0.03 0.02 0.00 -0.04 1.69 1.64 1sq7A1 LYS 19 HD3 -0.04 -0.01 -0.01 -0.04 1.68 1.58 1sq7A1 LYS 19 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.89 1sq7A1 LYS 19 HE3 -0.03 0.03 -0.01 -0.04 2.99 2.94 1sq7A1 SER 20 H -0.13 0.01 -0.02 -0.55 8.46 7.77 1sq7A1 SER 20 HA -0.09 0.13 0.45 -0.75 4.49 4.23 1sq7A1 SER 20 HB2 -0.12 0.10 0.10 -0.04 3.95 3.99 1sq7A1 SER 20 HB3 -0.10 -0.02 0.14 -0.04 3.93 3.91 1sq7A1 LEU 21 H -0.21 0.58 0.02 -0.55 8.37 8.21 1sq7A1 LEU 21 HA -0.38 0.10 0.56 -0.75 4.35 3.88 1sq7A1 LEU 21 HB2 -0.26 0.14 -0.04 -0.04 1.64 1.43 1sq7A1 LEU 21 HB3 0.03 0.05 -0.10 -0.04 1.64 1.58 1sq7A1 LEU 21 HG -0.84 0.04 0.01 -0.04 1.64 0.82 1sq7A1 LEU 21 HD13 -0.36 -0.00 -0.04 -0.04 0.93 0.48 1sq7A1 LEU 21 HD23 -0.09 0.01 -0.10 -0.04 0.89 0.67 1sq7A1 GLY 22 H -0.00 0.20 -0.50 -0.55 8.43 7.58 1sq7A1 GLY 22 HA2 0.14 0.08 0.54 -0.51 4.01 4.26 1sq7A1 GLY 22 HA3 0.13 0.14 0.36 -0.51 4.01 4.12 1sq7A1 GLU 23 H -0.03 0.37 -0.08 -0.55 8.60 8.30 1sq7A1 GLU 23 HA 0.03 0.06 0.50 -0.75 4.29 4.14 1sq7A1 GLU 23 HB2 -0.05 0.09 0.15 -0.04 2.09 2.24 1sq7A1 GLU 23 HB3 -0.01 -0.03 0.04 -0.04 1.99 1.95 1sq7A1 GLU 23 HG2 -0.03 -0.01 0.04 -0.04 2.34 2.30 1sq7A1 GLU 23 HG3 -0.03 0.12 0.10 -0.04 2.34 2.49 1sq7A1 LEU 24 H -0.10 0.33 -0.21 -0.55 8.37 7.84 1sq7A1 LEU 24 HA -0.07 0.03 0.43 -0.75 4.35 3.99 1sq7A1 LEU 24 HB2 -0.28 0.07 0.19 -0.04 1.64 1.58 1sq7A1 LEU 24 HB3 -0.33 0.04 0.18 -0.04 1.64 1.49 1sq7A1 LEU 24 HG -0.22 0.07 -0.04 -0.04 1.64 1.40 1sq7A1 LEU 24 HD13 -1.01 -0.00 0.04 -0.04 0.93 -0.08 1sq7A1 LEU 24 HD23 -0.08 0.00 -0.27 -0.04 0.89 0.50 1sq7A1 ILE 25 H -0.03 0.51 -0.19 -0.55 8.25 7.99 1sq7A1 ILE 25 HA 0.10 0.02 0.38 -0.75 4.18 3.93 1sq7A1 ILE 25 HB 0.02 0.09 0.15 -0.04 1.89 2.11 1sq7A1 ILE 25 HG12 0.24 -0.01 0.02 -0.04 1.49 1.70 1sq7A1 ILE 25 HG13 0.10 -0.03 0.07 -0.04 1.21 1.31 1sq7A1 ILE 25 HG23 0.02 -0.02 -0.25 -0.04 0.93 0.64 1sq7A1 ILE 25 HD13 0.10 -0.01 -0.01 -0.04 0.88 0.92 1sq7A1 HIS 26 H 0.12 0.39 -0.32 -0.55 8.41 8.05 1sq7A1 HIS 26 HA 0.00 0.06 0.39 -0.75 4.63 4.33 1sq7A1 HIS 26 HB2 -0.00 0.10 0.14 -0.04 3.26 3.46 1sq7A1 HIS 26 HB3 -0.01 0.04 0.13 -0.04 3.20 3.33 1sq7A1 HIS 26 HD2 -0.00 -0.02 -0.08 -0.04 6.97 6.82 1sq7A1 HIS 26 HE1 0.00 -0.00 0.00 -0.04 7.75 7.71 1sq7A1 THR 27 H 0.05 0.43 -0.29 -0.55 8.28 7.93 1sq7A1 THR 27 HA -0.07 0.02 0.44 -0.75 4.39 4.03 1sq7A1 THR 27 HB 0.02 0.19 0.13 -0.04 4.32 4.62 1sq7A1 THR 27 HG23 0.01 -0.04 -0.03 -0.04 1.22 1.11 1sq7A1 LEU 28 H 0.04 0.42 -0.13 -0.55 8.37 8.15 1sq7A1 LEU 28 HA 0.04 -0.01 0.47 -0.75 4.35 4.09 1sq7A1 LEU 28 HB2 0.10 0.12 0.10 -0.04 1.64 1.92 1sq7A1 LEU 28 HB3 0.10 -0.01 -0.04 -0.04 1.64 1.65 1sq7A1 LEU 28 HG 0.15 0.13 -0.02 -0.04 1.64 1.86 1sq7A1 LEU 28 HD13 0.34 -0.00 -0.10 -0.04 0.93 1.13 1sq7A1 LEU 28 HD23 0.24 -0.03 -0.12 -0.04 0.89 0.95 1sq7A1 ASN 29 H -0.02 0.44 -0.19 -0.55 8.53 8.22 1sq7A1 ASN 29 HA -0.01 0.02 0.49 -0.75 4.76 4.51 1sq7A1 ASN 29 HB2 -0.06 0.08 0.16 -0.04 2.88 3.02 1sq7A1 ASN 29 HB3 -0.03 -0.04 0.04 -0.04 2.79 2.72 1sq7A1 ASN 29 HD21 0.02 0.32 0.15 -0.04 7.03 7.47 1sq7A1 ASN 29 HD22 0.03 -0.05 0.03 -0.04 7.74 7.71 1sq7A1 GLY 30 H -0.13 0.27 -0.28 -0.55 8.43 7.75 1sq7A1 GLY 30 HA2 -0.08 0.09 0.63 -0.51 4.01 4.14 1sq7A1 GLY 30 HA3 -0.14 -0.04 0.30 -0.51 4.01 3.61 1sq7A1 ALA 31 H -0.04 0.18 -0.38 -0.55 8.40 7.62 1sq7A1 ALA 31 HA -0.03 -0.00 0.49 -0.75 4.34 4.05 1sq7A1 ALA 31 HB3 -0.01 0.03 0.04 -0.04 1.41 1.43 1sq7A1 LYS 32 H -0.02 0.08 0.08 -0.55 8.42 8.00 1sq7A1 LYS 32 HA -0.03 0.17 0.64 -0.75 4.32 4.35 1sq7A1 LYS 32 HB2 -0.02 -0.02 0.13 -0.04 1.87 1.92 1sq7A1 LYS 32 HB3 -0.02 -0.05 0.19 -0.04 1.79 1.87 1sq7A1 LYS 32 HG2 -0.03 -0.03 -0.05 -0.04 1.46 1.31 1sq7A1 LYS 32 HG3 -0.03 0.07 0.01 -0.04 1.46 1.48 1sq7A1 LYS 32 HD2 -0.02 -0.04 0.02 -0.04 1.69 1.60 1sq7A1 LYS 32 HD3 -0.02 -0.02 -0.00 -0.04 1.68 1.59 1sq7A1 LYS 32 HE2 -0.02 0.06 -0.02 -0.04 2.99 2.98 1sq7A1 LYS 32 HE3 -0.02 0.00 0.01 -0.04 2.99 2.94 1sq7A1 LEU 33 H -0.02 0.37 0.02 -0.55 8.37 8.19 1sq7A1 LEU 33 HA -0.03 0.04 0.61 -0.75 4.35 4.22 1sq7A1 LEU 33 HB2 -0.02 0.04 -0.01 -0.04 1.64 1.61 1sq7A1 LEU 33 HB3 -0.03 0.02 -0.02 -0.04 1.64 1.57 1sq7A1 LEU 33 HG -0.02 0.16 -0.15 -0.04 1.64 1.59 1sq7A1 LEU 33 HD13 -0.01 0.00 -0.04 -0.04 0.93 0.84 1sq7A1 LEU 33 HD23 -0.05 -0.03 -0.16 -0.04 0.89 0.62 1sq7A1 SER 34 H -0.01 0.10 0.06 -0.55 8.46 8.06 1sq7A1 SER 34 HA -0.09 0.05 0.37 -0.75 4.49 4.06 1sq7A1 SER 34 HB2 -0.05 0.03 0.07 -0.04 3.95 3.96 1sq7A1 SER 34 HB3 0.06 0.09 0.05 -0.04 3.93 4.09 1sq7A1 ALA 35 H -0.06 0.10 0.18 -0.55 8.40 8.08 1sq7A1 ALA 35 HA 0.00 0.21 0.55 -0.75 4.34 4.35 1sq7A1 ALA 35 HB3 -0.01 0.00 0.10 -0.04 1.41 1.46 1sq7A1 ASP 36 H 0.02 -0.04 -0.16 -0.55 8.40 7.67 1sq7A1 ASP 36 HA 0.07 0.17 0.52 -0.75 4.63 4.64 1sq7A1 ASP 36 HB2 0.18 -0.05 -0.00 -0.04 2.71 2.80 1sq7A1 ASP 36 HB3 0.11 0.03 0.11 -0.04 2.70 2.91 1sq7A1 THR 37 H 0.07 0.20 -0.56 -0.55 8.28 7.45 1sq7A1 THR 37 HA 0.20 0.25 0.84 -0.75 4.39 4.92 1sq7A1 THR 37 HB 0.07 0.04 0.03 -0.04 4.32 4.41 1sq7A1 THR 37 HG23 0.08 -0.02 -0.22 -0.04 1.22 1.02 1sq7A1 GLU 38 H 0.02 0.80 0.25 -0.55 8.60 9.13 1sq7A1 GLU 38 HA -0.03 0.14 0.75 -0.75 4.29 4.40 1sq7A1 GLU 38 HB2 0.10 0.05 0.06 -0.04 2.09 2.26 1sq7A1 GLU 38 HB3 -0.05 -0.06 0.19 -0.04 1.99 2.02 1sq7A1 GLU 38 HG2 -0.14 -0.06 -0.22 -0.04 2.34 1.87 1sq7A1 GLU 38 HG3 0.08 0.06 0.03 -0.04 2.34 2.47 1sq7A1 VAL 39 H -0.10 0.29 0.18 -0.55 8.24 8.06 1sq7A1 VAL 39 HA -0.28 0.34 0.92 -0.75 4.13 4.35 1sq7A1 VAL 39 HB -0.05 0.00 0.08 -0.04 2.12 2.11 1sq7A1 VAL 39 HG13 0.00 -0.02 -0.12 -0.04 0.97 0.79 1sq7A1 VAL 39 HG23 -0.10 0.03 -0.12 -0.04 0.95 0.72 1sq7A1 VAL 40 H -0.27 0.49 0.32 -0.55 8.24 8.23 1sq7A1 VAL 40 HA -0.16 0.27 0.68 -0.75 4.13 4.15 1sq7A1 VAL 40 HB -0.59 -0.04 -0.09 -0.04 2.12 1.35 1sq7A1 VAL 40 HG13 -0.31 -0.05 -0.52 -0.04 0.97 0.05 1sq7A1 VAL 40 HG23 -0.72 0.01 -0.34 -0.04 0.95 -0.14 1sq7A1 CYS 41 H -0.16 0.71 0.12 -0.55 8.50 8.63 1sq7A1 CYS 41 HA -0.38 0.09 0.96 -0.75 4.58 4.50 1sq7A1 CYS 41 HB2 -0.28 0.10 0.17 -0.04 2.97 2.92 1sq7A1 CYS 41 HB3 -1.05 -0.03 -0.03 -0.04 2.97 1.82 1sq7A1 GLY 42 H -0.60 0.64 0.17 -0.55 8.43 8.09 1sq7A1 GLY 42 HA2 -0.29 0.28 0.63 -0.51 4.01 4.12 1sq7A1 GLY 42 HA3 -0.30 -0.12 0.29 -0.51 4.01 3.37 1sq7A1 ALA 43 H -0.38 0.38 0.19 -0.55 8.40 8.04 1sq7A1 ALA 43 HA -0.02 0.12 0.61 -0.75 4.34 4.29 1sq7A1 ALA 43 HB3 -0.07 0.00 -0.04 -0.04 1.41 1.26 1sq7A1 PRO 44 HA 0.07 0.04 0.55 -0.51 4.44 4.59 1sq7A1 PRO 44 HB2 0.19 -0.13 -0.04 -0.04 2.28 2.27 1sq7A1 PRO 44 HB3 0.11 0.02 0.11 -0.04 2.02 2.22 1sq7A1 PRO 44 HG2 0.39 0.09 0.06 -0.04 2.03 2.53 1sq7A1 PRO 44 HG3 0.23 0.29 0.19 -0.04 2.03 2.69 1sq7A1 PRO 44 HD2 0.53 0.05 0.15 -0.04 3.68 4.37 1sq7A1 PRO 44 HD3 0.51 0.21 0.23 -0.04 3.65 4.56 1sq7A1 SER 45 H 0.01 0.16 0.17 -0.55 8.46 8.25 1sq7A1 SER 45 HA 0.02 0.12 0.30 -0.75 4.49 4.17 1sq7A1 SER 45 HB2 -0.01 0.05 0.05 -0.04 3.95 4.00 1sq7A1 SER 45 HB3 -0.01 0.05 0.17 -0.04 3.93 4.09 1sq7A1 ILE 46 H -0.08 0.08 -0.14 -0.55 8.25 7.55 1sq7A1 ILE 46 HA -0.11 0.12 0.45 -0.75 4.18 3.88 1sq7A1 ILE 46 HB -0.18 -0.01 0.08 -0.04 1.89 1.73 1sq7A1 ILE 46 HG12 -0.40 0.00 0.05 -0.04 1.49 1.10 1sq7A1 ILE 46 HG13 -0.17 0.02 0.11 -0.04 1.21 1.13 1sq7A1 ILE 46 HG23 -0.75 -0.00 -0.17 -0.04 0.93 -0.04 1sq7A1 ILE 46 HD13 -0.18 0.00 0.01 -0.04 0.88 0.68 1sq7A1 TYR 47 H 0.07 0.39 -0.51 -0.55 8.29 7.69 1sq7A1 TYR 47 HA 0.14 0.14 0.83 -0.75 4.56 4.91 1sq7A1 TYR 47 HB2 0.21 0.11 -0.02 -0.04 3.06 3.32 1sq7A1 TYR 47 HB3 0.33 -0.02 0.09 -0.04 2.98 3.34 1sq7A1 TYR 47 HD2 -0.01 0.05 -0.05 -0.04 7.15 7.09 1sq7A1 TYR 47 HE2 -0.09 0.09 -0.02 -0.04 6.85 6.79 1sq7A1 LEU 48 H 0.12 0.39 -0.14 -0.55 8.37 8.19 1sq7A1 LEU 48 HA 0.11 0.09 0.35 -0.75 4.35 4.15 1sq7A1 LEU 48 HB2 0.06 0.09 0.16 -0.04 1.64 1.91 1sq7A1 LEU 48 HB3 0.05 0.06 -0.09 -0.04 1.64 1.62 1sq7A1 LEU 48 HG 0.05 0.07 -0.23 -0.04 1.64 1.48 1sq7A1 LEU 48 HD13 0.02 -0.03 0.03 -0.04 0.93 0.92 1sq7A1 LEU 48 HD23 -0.00 0.02 -0.17 -0.04 0.89 0.70 1sq7A1 ASP 49 H 0.11 0.12 -0.06 -0.55 8.40 8.02 1sq7A1 ASP 49 HA 0.07 0.25 0.48 -0.75 4.63 4.68 1sq7A1 ASP 49 HB2 0.07 -0.00 0.11 -0.04 2.71 2.85 1sq7A1 ASP 49 HB3 0.13 -0.06 0.04 -0.04 2.70 2.76 1sq7A1 PHE 50 H 0.32 0.04 -0.29 -0.55 8.34 7.85 1sq7A1 PHE 50 HA 0.08 0.07 0.35 -0.75 4.62 4.36 1sq7A1 PHE 50 HB2 0.14 -0.01 0.08 -0.04 3.15 3.32 1sq7A1 PHE 50 HB3 0.22 0.01 0.07 -0.04 3.06 3.32 1sq7A1 PHE 50 HD2 0.10 0.04 -0.06 -0.04 7.28 7.32 1sq7A1 PHE 50 HE2 -0.02 -0.02 -0.11 -0.04 7.38 7.19 1sq7A1 PHE 50 HZ -0.02 0.07 0.02 -0.04 7.32 7.35 1sq7A1 ALA 51 H 0.25 0.40 -0.32 -0.55 8.40 8.18 1sq7A1 ALA 51 HA -0.08 -0.02 0.40 -0.75 4.34 3.88 1sq7A1 ALA 51 HB3 0.20 0.02 0.09 -0.04 1.41 1.67 1sq7A1 ARG 52 H 0.04 0.43 -0.13 -0.55 8.46 8.25 1sq7A1 ARG 52 HA 0.01 0.07 0.37 -0.75 4.34 4.04 1sq7A1 ARG 52 HB2 0.03 -0.11 0.04 -0.04 1.90 1.82 1sq7A1 ARG 52 HB3 0.03 0.08 0.17 -0.04 1.80 2.04 1sq7A1 ARG 52 HG2 0.02 0.09 0.07 -0.04 1.67 1.81 1sq7A1 ARG 52 HG3 0.02 -0.03 -0.14 -0.04 1.67 1.47 1sq7A1 ARG 52 HD2 0.03 -0.14 -0.10 -0.04 3.22 2.97 1sq7A1 ARG 52 HD3 0.03 0.09 0.03 -0.04 3.22 3.33 1sq7A1 GLN 53 H -0.02 0.30 -0.23 -0.55 8.47 7.97 1sq7A1 GLN 53 HA -0.01 0.05 0.42 -0.75 4.36 4.07 1sq7A1 GLN 53 HB2 -0.06 0.02 0.15 -0.04 2.15 2.22 1sq7A1 GLN 53 HB3 -0.02 -0.07 -0.01 -0.04 2.02 1.87 1sq7A1 GLN 53 HG2 0.02 -0.03 0.01 -0.04 2.40 2.36 1sq7A1 GLN 53 HG3 0.03 0.14 0.04 -0.04 2.39 2.56 1sq7A1 GLN 53 HE21 0.11 -0.12 -0.14 -0.04 6.97 6.77 1sq7A1 GLN 53 HE22 0.08 0.13 -0.23 -0.04 7.69 7.63 1sq7A1 LYS 54 H -0.24 0.39 -0.06 -0.55 8.42 7.96 1sq7A1 LYS 54 HA -0.10 -0.02 0.33 -0.75 4.32 3.78 1sq7A1 LYS 54 HB2 -0.37 0.03 0.12 -0.04 1.87 1.61 1sq7A1 LYS 54 HB3 -0.17 -0.08 0.00 -0.04 1.79 1.50 1sq7A1 LYS 54 HG2 -0.58 0.07 0.10 -0.04 1.46 1.00 1sq7A1 LYS 54 HG3 -1.24 -0.11 0.01 -0.04 1.46 0.08 1sq7A1 LYS 54 HD2 -0.05 -0.07 0.01 -0.04 1.69 1.54 1sq7A1 LYS 54 HD3 -0.09 0.05 0.02 -0.04 1.68 1.62 1sq7A1 LYS 54 HE2 -0.04 0.05 -0.07 -0.04 2.99 2.88 1sq7A1 LYS 54 HE3 0.06 -0.06 -0.00 -0.04 2.99 2.95 1sq7A1 LEU 55 H -0.05 0.53 -0.08 -0.55 8.37 8.22 1sq7A1 LEU 55 HA 0.02 -0.10 0.45 -0.75 4.35 3.96 1sq7A1 LEU 55 HB2 0.02 0.18 0.08 -0.04 1.64 1.88 1sq7A1 LEU 55 HB3 0.04 0.12 -0.03 -0.04 1.64 1.73 1sq7A1 LEU 55 HG 0.10 -0.10 0.05 -0.04 1.64 1.64 1sq7A1 LEU 55 HD13 0.09 -0.01 -0.08 -0.04 0.93 0.89 1sq7A1 LEU 55 HD23 0.13 -0.02 0.01 -0.04 0.89 0.96 1sq7A1 ASP 56 H 0.02 0.00 0.19 -0.55 8.40 8.06 1sq7A1 ASP 56 HA 0.01 0.10 0.50 -0.75 4.63 4.48 1sq7A1 ASP 56 HB2 0.01 -0.02 0.14 -0.04 2.71 2.81 1sq7A1 ASP 56 HB3 0.01 -0.12 0.12 -0.04 2.70 2.68 1sq7A1 ALA 57 H 0.01 0.07 0.19 -0.55 8.40 8.13 1sq7A1 ALA 57 HA 0.02 0.21 0.33 -0.75 4.34 4.16 1sq7A1 ALA 57 HB3 0.02 -0.01 0.10 -0.04 1.41 1.48 1sq7A1 LYS 58 H 0.02 -0.03 -0.24 -0.55 8.42 7.62 1sq7A1 LYS 58 HA 0.03 0.06 0.38 -0.75 4.32 4.04 1sq7A1 LYS 58 HB2 0.02 0.04 0.06 -0.04 1.87 1.94 1sq7A1 LYS 58 HB3 0.02 -0.05 0.08 -0.04 1.79 1.79 1sq7A1 LYS 58 HG2 0.01 -0.11 -0.02 -0.04 1.46 1.30 1sq7A1 LYS 58 HG3 0.01 0.05 -0.15 -0.04 1.46 1.33 1sq7A1 LYS 58 HD2 0.00 -0.03 0.01 -0.04 1.69 1.64 1sq7A1 LYS 58 HD3 0.00 0.00 0.02 -0.04 1.68 1.67 1sq7A1 LYS 58 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.91 1sq7A1 LYS 58 HE3 -0.00 0.03 -0.06 -0.04 2.99 2.91 1sq7A1 ILE 59 H 0.03 0.25 -0.34 -0.55 8.25 7.64 1sq7A1 ILE 59 HA 0.00 0.13 0.81 -0.75 4.18 4.37 1sq7A1 ILE 59 HB 0.04 0.07 0.07 -0.04 1.89 2.03 1sq7A1 ILE 59 HG12 0.02 -0.02 -0.08 -0.04 1.49 1.37 1sq7A1 ILE 59 HG13 0.02 -0.08 -0.14 -0.04 1.21 0.96 1sq7A1 ILE 59 HG23 0.04 0.01 -0.22 -0.04 0.93 0.72 1sq7A1 ILE 59 HD13 0.06 -0.01 -0.09 -0.04 0.88 0.79 1sq7A1 GLY 60 H 0.01 0.51 0.31 -0.55 8.43 8.71 1sq7A1 GLY 60 HA2 0.12 0.15 0.54 -0.51 4.01 4.31 1sq7A1 GLY 60 HA3 0.16 -0.02 0.35 -0.51 4.01 3.99 1sq7A1 VAL 61 H 0.16 0.16 0.24 -0.55 8.24 8.26 1sq7A1 VAL 61 HA -0.07 0.18 0.96 -0.75 4.13 4.44 1sq7A1 VAL 61 HB 0.04 -0.02 0.11 -0.04 2.12 2.21 1sq7A1 VAL 61 HG13 -0.03 -0.01 -0.10 -0.04 0.97 0.80 1sq7A1 VAL 61 HG23 -0.00 0.04 -0.23 -0.04 0.95 0.72 1sq7A1 ALA 62 H -0.12 0.72 0.24 -0.55 8.40 8.68 1sq7A1 ALA 62 HA 0.14 0.21 0.82 -0.75 4.34 4.76 1sq7A1 ALA 62 HB3 0.02 -0.01 -0.33 -0.04 1.41 1.04 1sq7A1 ALA 63 H 0.06 0.49 0.16 -0.55 8.40 8.56 1sq7A1 ALA 63 HA -0.01 0.16 0.71 -0.75 4.34 4.44 1sq7A1 ALA 63 HB3 0.02 0.02 0.12 -0.04 1.41 1.53 1sq7A1 GLN 64 H -0.02 0.17 0.16 -0.55 8.47 8.24 1sq7A1 GLN 64 HA -0.04 0.10 0.64 -0.75 4.36 4.31 1sq7A1 GLN 64 HB2 -0.03 -0.02 0.06 -0.04 2.15 2.12 1sq7A1 GLN 64 HB3 -0.06 -0.06 0.03 -0.04 2.02 1.89 1sq7A1 GLN 64 HG2 -0.09 -0.08 -0.04 -0.04 2.40 2.15 1sq7A1 GLN 64 HG3 -0.08 0.11 -0.32 -0.04 2.39 2.06 1sq7A1 GLN 64 HE21 0.11 0.32 -0.06 -0.04 6.97 7.30 1sq7A1 GLN 64 HE22 -0.05 0.60 -0.26 -0.04 7.69 7.94 1sq7A1 ASN 65 H -0.00 0.13 -0.07 -0.55 8.53 8.04 1sq7A1 ASN 65 HA 0.01 0.22 0.46 -0.75 4.76 4.70 1sq7A1 ASN 65 HB2 -0.03 0.15 0.04 -0.04 2.88 3.00 1sq7A1 ASN 65 HB3 -0.04 -0.10 -0.12 -0.04 2.79 2.48 1sq7A1 ASN 65 HD21 -0.04 0.03 -0.09 -0.04 7.03 6.89 1sq7A1 ASN 65 HD22 -0.08 -0.06 -0.12 -0.04 7.74 7.45 1sq7A1 CYS 66 H 0.02 0.27 0.16 -0.55 8.50 8.40 1sq7A1 CYS 66 HA 0.03 0.09 0.45 -0.75 4.58 4.39 1sq7A1 CYS 66 HB2 0.05 0.01 0.05 -0.04 2.97 3.04 1sq7A1 CYS 66 HB3 0.03 -0.01 -0.20 -0.04 2.97 2.75 1sq7A1 TYR 67 H 0.11 0.48 0.32 -0.55 8.29 8.64 1sq7A1 TYR 67 HA -0.10 0.16 0.83 -0.75 4.56 4.69 1sq7A1 TYR 67 HB2 -0.11 -0.01 -0.00 -0.04 3.06 2.90 1sq7A1 TYR 67 HB3 -0.16 0.06 -0.03 -0.04 2.98 2.82 1sq7A1 TYR 67 HD2 -0.38 0.06 -0.03 -0.04 7.15 6.75 1sq7A1 TYR 67 HE2 -1.19 0.02 -0.05 -0.04 6.85 5.59 1sq7A1 LYS 68 H -1.47 0.09 0.10 -0.55 8.42 6.58 1sq7A1 LYS 68 HA -0.29 0.21 0.44 -0.75 4.32 3.92 1sq7A1 LYS 68 HB2 -0.37 0.08 0.01 -0.04 1.87 1.54 1sq7A1 LYS 68 HB3 -0.44 -0.02 -0.11 -0.04 1.79 1.18 1sq7A1 LYS 68 HG2 -1.84 -0.08 0.05 -0.04 1.46 -0.45 1sq7A1 LYS 68 HG3 -0.74 0.04 -0.17 -0.04 1.46 0.55 1sq7A1 LYS 68 HD2 -0.31 0.02 -0.03 -0.04 1.69 1.33 1sq7A1 LYS 68 HD3 -0.45 -0.03 -0.00 -0.04 1.68 1.15 1sq7A1 LYS 68 HE2 -0.36 -0.01 -0.05 -0.04 2.99 2.53 1sq7A1 LYS 68 HE3 -0.21 0.03 -0.04 -0.04 2.99 2.72 1sq7A1 VAL 69 H -0.38 0.08 -0.14 -0.55 8.24 7.25 1sq7A1 VAL 69 HA -0.82 0.25 0.70 -0.75 4.13 3.50 1sq7A1 VAL 69 HB -0.07 0.03 0.11 -0.04 2.12 2.16 1sq7A1 VAL 69 HG13 -0.20 -0.00 -0.11 -0.04 0.97 0.61 1sq7A1 VAL 69 HG23 -0.03 -0.04 -0.18 -0.04 0.95 0.66 1sq7A1 PRO 70 HA 0.17 -0.03 0.54 -0.51 4.44 4.60 1sq7A1 PRO 70 HB2 0.08 0.04 -0.01 -0.04 2.28 2.34 1sq7A1 PRO 70 HB3 0.11 0.02 0.09 -0.04 2.02 2.20 1sq7A1 PRO 70 HG2 0.09 0.06 0.09 -0.04 2.03 2.23 1sq7A1 PRO 70 HG3 0.23 0.10 0.07 -0.04 2.03 2.39 1sq7A1 PRO 70 HD2 0.02 0.10 0.22 -0.04 3.68 3.98 1sq7A1 PRO 70 HD3 -0.04 0.18 0.23 -0.04 3.65 3.98 1sq7A1 LYS 71 H 0.08 0.25 0.03 -0.55 8.42 8.22 1sq7A1 LYS 71 HA 0.11 0.16 0.62 -0.75 4.32 4.45 1sq7A1 LYS 71 HB2 0.06 -0.01 0.09 -0.04 1.87 1.97 1sq7A1 LYS 71 HB3 0.06 0.04 -0.23 -0.04 1.79 1.61 1sq7A1 LYS 71 HG2 0.06 -0.02 -0.12 -0.04 1.46 1.34 1sq7A1 LYS 71 HG3 0.04 -0.00 -0.15 -0.04 1.46 1.31 1sq7A1 LYS 71 HD2 0.03 0.03 -0.06 -0.04 1.69 1.65 1sq7A1 LYS 71 HD3 0.04 -0.02 -0.06 -0.04 1.68 1.60 1sq7A1 LYS 71 HE2 0.03 0.00 -0.03 -0.04 2.99 2.95 1sq7A1 LYS 71 HE3 0.03 -0.01 -0.06 -0.04 2.99 2.91 1sq7A1 GLY 72 H 0.11 0.25 0.14 -0.55 8.43 8.38 1sq7A1 GLY 72 HA2 0.03 0.05 0.24 -0.51 4.01 3.83 1sq7A1 GLY 72 HA3 0.25 0.17 0.65 -0.51 4.01 4.57 1sq7A1 ALA 73 H -0.41 0.20 0.06 -0.55 8.40 7.70 1sq7A1 ALA 73 HA -0.21 0.10 0.54 -0.75 4.34 4.02 1sq7A1 ALA 73 HB3 -0.30 0.02 0.15 -0.04 1.41 1.25 1sq7A1 PHE 74 H -0.06 0.46 -0.13 -0.55 8.34 8.06 1sq7A1 PHE 74 HA -0.13 0.16 0.71 -0.75 4.62 4.61 1sq7A1 PHE 74 HB2 -0.17 -0.00 -0.04 -0.04 3.15 2.90 1sq7A1 PHE 74 HB3 -0.44 0.03 -0.02 -0.04 3.06 2.59 1sq7A1 PHE 74 HD2 -0.08 0.02 -0.26 -0.04 7.28 6.93 1sq7A1 PHE 74 HE2 0.09 0.05 -0.09 -0.04 7.38 7.39 1sq7A1 PHE 74 HZ 0.11 0.02 -0.07 -0.04 7.32 7.34 1sq7A1 THR 75 H -0.05 0.15 -0.04 -0.55 8.28 7.79 1sq7A1 THR 75 HA -0.02 0.02 0.43 -0.75 4.39 4.06 1sq7A1 THR 75 HB -0.03 0.03 0.08 -0.04 4.32 4.35 1sq7A1 THR 75 HG23 -0.02 0.01 -0.01 -0.04 1.22 1.16 1sq7A1 GLY 76 H -0.02 0.13 0.19 -0.55 8.43 8.19 1sq7A1 GLY 76 HA2 -0.03 -0.02 0.33 -0.51 4.01 3.78 1sq7A1 GLY 76 HA3 -0.04 0.12 0.52 -0.51 4.01 4.09 1sq7A1 GLU 77 H -0.02 0.39 -0.15 -0.55 8.60 8.26 1sq7A1 GLU 77 HA -0.05 0.12 0.82 -0.75 4.29 4.43 1sq7A1 GLU 77 HB2 -0.07 0.13 -0.02 -0.04 2.09 2.09 1sq7A1 GLU 77 HB3 -0.08 -0.02 -0.04 -0.04 1.99 1.81 1sq7A1 GLU 77 HG2 -0.16 0.07 -0.32 -0.04 2.34 1.90 1sq7A1 GLU 77 HG3 -0.56 -0.06 -0.11 -0.04 2.34 1.57 1sq7A1 ILE 78 H 0.00 0.17 0.18 -0.55 8.25 8.05 1sq7A1 ILE 78 HA 0.03 0.18 0.87 -0.75 4.18 4.51 1sq7A1 ILE 78 HB 0.02 0.03 0.11 -0.04 1.89 2.01 1sq7A1 ILE 78 HG12 -0.01 -0.03 0.08 -0.04 1.49 1.49 1sq7A1 ILE 78 HG13 0.02 -0.05 0.10 -0.04 1.21 1.24 1sq7A1 ILE 78 HG23 0.00 0.00 -0.10 -0.04 0.93 0.79 1sq7A1 ILE 78 HD13 0.01 0.03 0.05 -0.04 0.88 0.93 1sq7A1 SER 79 H 0.05 0.12 0.22 -0.55 8.46 8.30 1sq7A1 SER 79 HA 0.09 0.21 0.91 -0.75 4.49 4.94 1sq7A1 SER 79 HB2 0.13 0.07 0.22 -0.04 3.95 4.32 1sq7A1 SER 79 HB3 0.09 0.10 0.04 -0.04 3.93 4.12 1sq7A1 PRO 80 HA 0.00 0.07 0.53 -0.51 4.44 4.53 1sq7A1 PRO 80 HB2 -0.11 0.05 -0.04 -0.04 2.28 2.14 1sq7A1 PRO 80 HB3 -0.07 0.12 0.02 -0.04 2.02 2.05 1sq7A1 PRO 80 HG2 0.03 0.11 -0.17 -0.04 2.03 1.96 1sq7A1 PRO 80 HG3 0.04 0.03 -0.01 -0.04 2.03 2.05 1sq7A1 PRO 80 HD2 0.25 0.10 0.06 -0.04 3.68 4.05 1sq7A1 PRO 80 HD3 0.14 0.25 0.19 -0.04 3.65 4.19 1sq7A1 ALA 81 H 0.04 0.13 -0.17 -0.55 8.40 7.86 1sq7A1 ALA 81 HA -0.01 0.20 0.42 -0.75 4.34 4.18 1sq7A1 ALA 81 HB3 0.03 0.03 0.07 -0.04 1.41 1.49 1sq7A1 MET 82 H 0.03 0.13 -0.25 -0.55 8.47 7.83 1sq7A1 MET 82 HA 0.02 0.13 0.62 -0.75 4.52 4.53 1sq7A1 MET 82 HB2 0.03 0.08 0.17 -0.04 2.15 2.38 1sq7A1 MET 82 HB3 0.02 0.01 0.06 -0.04 2.03 2.08 1sq7A1 MET 82 HG2 0.02 0.05 0.06 -0.04 2.63 2.73 1sq7A1 MET 82 HG3 0.04 -0.02 0.11 -0.04 2.56 2.64 1sq7A1 MET 82 HE3 0.03 0.04 0.08 -0.04 2.10 2.21 1sq7A1 ILE 83 H 0.02 0.32 -0.06 -0.55 8.25 7.97 1sq7A1 ILE 83 HA 0.02 -0.02 0.45 -0.75 4.18 3.88 1sq7A1 ILE 83 HB 0.01 0.13 0.14 -0.04 1.89 2.12 1sq7A1 ILE 83 HG12 0.02 -0.07 0.03 -0.04 1.49 1.43 1sq7A1 ILE 83 HG13 0.02 -0.05 0.03 -0.04 1.21 1.17 1sq7A1 ILE 83 HG23 0.02 0.05 -0.12 -0.04 0.93 0.84 1sq7A1 ILE 83 HD13 0.02 0.00 -0.14 -0.04 0.88 0.73 1sq7A1 LYS 84 H -0.01 0.41 -0.22 -0.55 8.42 8.05 1sq7A1 LYS 84 HA -0.02 0.28 0.48 -0.75 4.32 4.31 1sq7A1 LYS 84 HB2 -0.03 0.11 0.14 -0.04 1.87 2.05 1sq7A1 LYS 84 HB3 -0.02 -0.01 -0.04 -0.04 1.79 1.68 1sq7A1 LYS 84 HG2 -0.05 0.06 0.03 -0.04 1.46 1.47 1sq7A1 LYS 84 HG3 -0.06 0.05 -0.05 -0.04 1.46 1.36 1sq7A1 LYS 84 HD2 -0.03 -0.07 -0.04 -0.04 1.69 1.51 1sq7A1 LYS 84 HD3 -0.05 -0.00 -0.00 -0.04 1.68 1.59 1sq7A1 LYS 84 HE2 -0.04 -0.12 0.01 -0.04 2.99 2.80 1sq7A1 LYS 84 HE3 -0.06 0.16 0.09 -0.04 2.99 3.13 1sq7A1 ASP 85 H 0.00 0.16 -0.40 -0.55 8.40 7.62 1sq7A1 ASP 85 HA 0.00 0.06 0.42 -0.75 4.63 4.35 1sq7A1 ASP 85 HB2 0.01 0.12 0.21 -0.04 2.71 3.01 1sq7A1 ASP 85 HB3 0.01 0.07 0.20 -0.04 2.70 2.95 1sq7A1 ILE 86 H 0.02 0.28 -0.30 -0.55 8.25 7.69 1sq7A1 ILE 86 HA 0.02 0.16 0.81 -0.75 4.18 4.43 1sq7A1 ILE 86 HB 0.04 -0.07 0.15 -0.04 1.89 1.97 1sq7A1 ILE 86 HG12 0.03 -0.12 -0.02 -0.04 1.49 1.35 1sq7A1 ILE 86 HG13 0.02 0.25 0.05 -0.04 1.21 1.49 1sq7A1 ILE 86 HG23 0.03 -0.01 -0.01 -0.04 0.93 0.91 1sq7A1 ILE 86 HD13 0.04 -0.04 -0.37 -0.04 0.88 0.47 1sq7A1 GLY 87 H 0.01 0.36 -0.46 -0.55 8.43 7.79 1sq7A1 GLY 87 HA2 0.01 0.06 0.25 -0.51 4.01 3.82 1sq7A1 GLY 87 HA3 0.02 0.09 0.45 -0.51 4.01 4.06 1sq7A1 ALA 88 H 0.02 0.21 -0.10 -0.55 8.40 7.98 1sq7A1 ALA 88 HA 0.05 0.08 0.77 -0.75 4.34 4.49 1sq7A1 ALA 88 HB3 0.04 0.01 -0.02 -0.04 1.41 1.41 1sq7A1 ALA 89 H 0.12 0.17 0.30 -0.55 8.40 8.44 1sq7A1 ALA 89 HA -0.11 0.23 0.88 -0.75 4.34 4.59 1sq7A1 ALA 89 HB3 -0.11 0.02 0.09 -0.04 1.41 1.36 1sq7A1 TRP 90 H 0.19 0.26 0.20 -0.55 7.97 8.06 1sq7A1 TRP 90 HA 0.00 0.27 0.94 -0.75 4.62 5.07 1sq7A1 TRP 90 HB2 0.01 -0.03 -0.18 -0.04 3.23 2.99 1sq7A1 TRP 90 HB3 0.04 -0.07 -0.11 -0.04 3.23 3.05 1sq7A1 TRP 90 HD1 0.03 -0.09 -0.20 -0.04 7.22 6.92 1sq7A1 TRP 90 HE1 0.09 0.05 -0.11 -0.04 10.20 10.19 1sq7A1 TRP 90 HE3 0.03 -0.08 -0.53 -0.04 7.59 6.96 1sq7A1 TRP 90 HZ2 0.22 0.04 -0.10 -0.04 7.44 7.55 1sq7A1 TRP 90 HZ3 -0.09 0.07 -0.32 -0.04 7.13 6.74 1sq7A1 TRP 90 HH2 -0.02 0.07 -0.20 -0.04 7.19 7.00 1sq7A1 VAL 91 H 0.32 0.43 0.18 -0.55 8.24 8.63 1sq7A1 VAL 91 HA 0.10 0.07 0.50 -0.75 4.13 4.04 1sq7A1 VAL 91 HB 0.05 0.08 -0.15 -0.04 2.12 2.06 1sq7A1 VAL 91 HG13 0.03 0.04 -0.19 -0.04 0.97 0.82 1sq7A1 VAL 91 HG23 0.04 -0.02 -0.32 -0.04 0.95 0.61 1sq7A1 ILE 92 H 0.05 0.60 0.06 -0.55 8.25 8.41 1sq7A1 ILE 92 HA 0.08 0.23 0.79 -0.75 4.18 4.53 1sq7A1 ILE 92 HB 0.01 -0.02 0.17 -0.04 1.89 2.01 1sq7A1 ILE 92 HG12 0.04 0.04 -0.08 -0.04 1.49 1.44 1sq7A1 ILE 92 HG13 0.03 -0.02 -0.19 -0.04 1.21 0.99 1sq7A1 ILE 92 HG23 0.09 -0.02 -0.12 -0.04 0.93 0.83 1sq7A1 ILE 92 HD13 -0.05 -0.02 -0.13 -0.04 0.88 0.63 1sq7A1 LEU 93 H 0.06 0.62 0.23 -0.55 8.37 8.73 1sq7A1 LEU 93 HA 0.04 0.10 0.88 -0.75 4.35 4.62 1sq7A1 LEU 93 HB2 0.02 0.04 -0.07 -0.04 1.64 1.59 1sq7A1 LEU 93 HB3 0.01 -0.02 -0.02 -0.04 1.64 1.57 1sq7A1 LEU 93 HG 0.03 -0.02 -0.66 -0.04 1.64 0.96 1sq7A1 LEU 93 HD13 -0.00 0.01 -0.31 -0.04 0.93 0.58 1sq7A1 LEU 93 HD23 0.02 0.03 -0.10 -0.04 0.89 0.80 1sq7A1 GLY 94 H 0.05 0.16 0.14 -0.55 8.43 8.23 1sq7A1 GLY 94 HA2 0.04 0.02 0.28 -0.51 4.01 3.84 1sq7A1 GLY 94 HA3 0.03 0.18 0.51 -0.51 4.01 4.22 1sq7A1 HIS 95 H 0.15 0.08 -0.30 -0.55 8.41 7.80 1sq7A1 HIS 95 HA 0.01 0.13 0.30 -0.75 4.63 4.31 1sq7A1 HIS 95 HB2 0.02 0.18 -0.01 -0.04 3.26 3.41 1sq7A1 HIS 95 HB3 0.04 -0.15 0.01 -0.04 3.20 3.05 1sq7A1 HIS 95 HD2 -0.00 0.11 -0.05 -0.04 6.97 6.99 1sq7A1 HIS 95 HE1 0.00 0.03 -0.02 -0.04 7.75 7.72 1sq7A1 SER 96 H -0.58 0.20 0.12 -0.55 8.46 7.65 1sq7A1 SER 96 HA -0.02 0.16 0.27 -0.75 4.49 4.14 1sq7A1 SER 96 HB2 -0.08 0.01 0.03 -0.04 3.95 3.87 1sq7A1 SER 96 HB3 -0.22 0.08 0.06 -0.04 3.93 3.81 1sq7A1 GLU 97 H 0.45 0.10 -0.29 -0.55 8.60 8.30 1sq7A1 GLU 97 HA 0.20 0.07 0.50 -0.75 4.29 4.30 1sq7A1 GLU 97 HB2 0.33 -0.00 0.01 -0.04 2.09 2.38 1sq7A1 GLU 97 HB3 0.22 0.06 -0.05 -0.04 1.99 2.19 1sq7A1 GLU 97 HG2 0.15 0.05 0.02 -0.04 2.34 2.51 1sq7A1 GLU 97 HG3 0.19 -0.04 -0.03 -0.04 2.34 2.41 1sq7A1 ARG 98 H 0.24 0.22 -0.25 -0.55 8.46 8.12 1sq7A1 ARG 98 HA 0.35 0.09 0.52 -0.75 4.34 4.55 1sq7A1 ARG 98 HB2 0.12 0.11 -0.02 -0.04 1.90 2.07 1sq7A1 ARG 98 HB3 0.10 0.03 0.00 -0.04 1.80 1.89 1sq7A1 ARG 98 HG2 0.13 -0.12 0.01 -0.04 1.67 1.66 1sq7A1 ARG 98 HG3 0.07 0.01 0.06 -0.04 1.67 1.77 1sq7A1 ARG 98 HD2 -0.01 -0.05 -0.07 -0.04 3.22 3.05 1sq7A1 ARG 98 HD3 -0.04 0.11 -0.00 -0.04 3.22 3.25 1sq7A1 ARG 99 H 0.13 0.35 -0.32 -0.55 8.46 8.07 1sq7A1 ARG 99 HA 0.09 0.12 0.41 -0.75 4.34 4.21 1sq7A1 ARG 99 HB2 0.08 0.06 0.08 -0.04 1.90 2.08 1sq7A1 ARG 99 HB3 0.07 -0.03 -0.04 -0.04 1.80 1.76 1sq7A1 ARG 99 HG2 0.05 0.10 -0.05 -0.04 1.67 1.73 1sq7A1 ARG 99 HG3 0.06 0.05 -0.23 -0.04 1.67 1.51 1sq7A1 ARG 99 HD2 0.01 -0.10 -0.09 -0.04 3.22 3.00 1sq7A1 ARG 99 HD3 0.03 -0.08 -0.02 -0.04 3.22 3.10 1sq7A1 HIS 100 H 0.18 0.28 -0.16 -0.55 8.41 8.16 1sq7A1 HIS 100 HA 0.01 0.13 0.53 -0.75 4.63 4.55 1sq7A1 HIS 100 HB2 0.01 -0.04 0.05 -0.04 3.26 3.24 1sq7A1 HIS 100 HB3 0.02 0.01 0.18 -0.04 3.20 3.37 1sq7A1 HIS 100 HD2 -0.02 -0.03 -0.04 -0.04 6.97 6.83 1sq7A1 HIS 100 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.67 1sq7A1 VAL 101 H 0.01 0.26 0.11 -0.55 8.24 8.08 1sq7A1 VAL 101 HA -0.48 0.08 0.47 -0.75 4.13 3.44 1sq7A1 VAL 101 HB -0.38 0.14 0.15 -0.04 2.12 1.98 1sq7A1 VAL 101 HG13 -0.77 -0.01 -0.03 -0.04 0.97 0.12 1sq7A1 VAL 101 HG23 -0.00 -0.03 0.09 -0.04 0.95 0.96 1sq7A1 PHE 102 H 0.08 0.16 -0.24 -0.55 8.34 7.79 1sq7A1 PHE 102 HA -0.02 0.20 0.75 -0.75 4.62 4.79 1sq7A1 PHE 102 HB2 0.01 0.06 0.12 -0.04 3.15 3.30 1sq7A1 PHE 102 HB3 0.00 -0.01 0.14 -0.04 3.06 3.15 1sq7A1 PHE 102 HD2 0.01 0.04 -0.01 -0.04 7.28 7.28 1sq7A1 PHE 102 HE2 0.00 -0.02 -0.06 -0.04 7.38 7.26 1sq7A1 PHE 102 HZ 0.00 -0.02 -0.04 -0.04 7.32 7.22 1sq7A1 GLY 103 H 0.00 0.13 -0.61 -0.55 8.43 7.41 1sq7A1 GLY 103 HA2 0.03 0.19 0.26 -0.51 4.01 3.98 1sq7A1 GLY 103 HA3 0.03 -0.04 0.19 -0.51 4.01 3.68 1sq7A1 GLU 104 H 0.10 0.33 -0.14 -0.55 8.60 8.35 1sq7A1 GLU 104 HA 0.06 0.02 0.54 -0.75 4.29 4.15 1sq7A1 GLU 104 HB2 0.09 -0.08 -0.32 -0.04 2.09 1.74 1sq7A1 GLU 104 HB3 0.05 -0.04 -0.12 -0.04 1.99 1.84 1sq7A1 GLU 104 HG2 0.07 0.02 -0.03 -0.04 2.34 2.36 1sq7A1 GLU 104 HG3 0.11 0.15 -0.09 -0.04 2.34 2.46 1sq7A1 SER 105 H 0.04 0.08 0.23 -0.55 8.46 8.27 1sq7A1 SER 105 HA 0.03 0.20 0.50 -0.75 4.49 4.47 1sq7A1 SER 105 HB2 0.02 -0.00 0.18 -0.04 3.95 4.11 1sq7A1 SER 105 HB3 0.03 0.20 0.16 -0.04 3.93 4.27 1sq7A1 ASP 106 H 0.01 0.20 0.18 -0.55 8.40 8.24 1sq7A1 ASP 106 HA 0.00 0.14 0.45 -0.75 4.63 4.47 1sq7A1 ASP 106 HB2 0.01 -0.03 0.13 -0.04 2.71 2.78 1sq7A1 ASP 106 HB3 0.00 0.08 0.02 -0.04 2.70 2.77 1sq7A1 GLU 107 H 0.01 0.05 -0.14 -0.55 8.60 7.97 1sq7A1 GLU 107 HA -0.00 0.19 0.44 -0.75 4.29 4.16 1sq7A1 GLU 107 HB2 0.00 -0.08 0.11 -0.04 2.09 2.08 1sq7A1 GLU 107 HB3 -0.01 0.08 -0.05 -0.04 1.99 1.97 1sq7A1 GLU 107 HG2 0.00 0.09 0.02 -0.04 2.34 2.41 1sq7A1 GLU 107 HG3 0.01 -0.04 0.02 -0.04 2.34 2.28 1sq7A1 LEU 108 H -0.00 0.03 -0.13 -0.55 8.37 7.72 1sq7A1 LEU 108 HA -0.05 0.09 0.42 -0.75 4.35 4.05 1sq7A1 LEU 108 HB2 0.01 0.02 0.12 -0.04 1.64 1.75 1sq7A1 LEU 108 HB3 0.01 -0.00 0.13 -0.04 1.64 1.74 1sq7A1 LEU 108 HG 0.00 0.02 -0.23 -0.04 1.64 1.40 1sq7A1 LEU 108 HD13 -0.04 -0.00 0.05 -0.04 0.93 0.90 1sq7A1 LEU 108 HD23 0.07 0.00 0.02 -0.04 0.89 0.94 1sq7A1 ILE 109 H -0.00 0.46 -0.31 -0.55 8.25 7.85 1sq7A1 ILE 109 HA -0.01 -0.01 0.41 -0.75 4.18 3.82 1sq7A1 ILE 109 HB -0.00 0.10 0.08 -0.04 1.89 2.03 1sq7A1 ILE 109 HG12 0.02 -0.18 0.01 -0.04 1.49 1.30 1sq7A1 ILE 109 HG13 0.02 -0.05 -0.09 -0.04 1.21 1.05 1sq7A1 ILE 109 HG23 -0.00 0.01 -0.20 -0.04 0.93 0.69 1sq7A1 ILE 109 HD13 0.03 0.03 -0.18 -0.04 0.88 0.71 1sq7A1 GLY 110 H -0.02 0.42 -0.24 -0.55 8.43 8.04 1sq7A1 GLY 110 HA2 -0.04 0.05 0.44 -0.51 4.01 3.96 1sq7A1 GLY 110 HA3 -0.02 0.18 0.34 -0.51 4.01 4.00 1sq7A1 GLN 111 H -0.05 0.45 -0.15 -0.55 8.47 8.18 1sq7A1 GLN 111 HA -0.06 0.07 0.50 -0.75 4.36 4.12 1sq7A1 GLN 111 HB2 -0.11 0.08 0.17 -0.04 2.15 2.24 1sq7A1 GLN 111 HB3 -0.15 -0.03 0.03 -0.04 2.02 1.83 1sq7A1 GLN 111 HG2 -0.07 -0.00 0.03 -0.04 2.40 2.32 1sq7A1 GLN 111 HG3 -0.05 0.14 0.05 -0.04 2.39 2.48 1sq7A1 GLN 111 HE21 -0.03 -0.06 -0.14 -0.04 6.97 6.69 1sq7A1 GLN 111 HE22 -0.03 0.01 -0.43 -0.04 7.69 7.19 1sq7A1 LYS 112 H -0.07 0.42 -0.24 -0.55 8.42 7.97 1sq7A1 LYS 112 HA -0.08 0.02 0.32 -0.75 4.32 3.82 1sq7A1 LYS 112 HB2 -0.04 0.09 0.15 -0.04 1.87 2.03 1sq7A1 LYS 112 HB3 -0.03 -0.04 -0.12 -0.04 1.79 1.56 1sq7A1 LYS 112 HG2 -0.10 -0.06 -0.18 -0.04 1.46 1.08 1sq7A1 LYS 112 HG3 -0.13 0.05 0.01 -0.04 1.46 1.35 1sq7A1 LYS 112 HD2 -0.01 -0.08 -0.10 -0.04 1.69 1.46 1sq7A1 LYS 112 HD3 0.01 -0.03 0.04 -0.04 1.68 1.65 1sq7A1 LYS 112 HE2 0.08 -0.09 0.13 -0.04 2.99 3.07 1sq7A1 LYS 112 HE3 0.05 -0.09 -0.03 -0.04 2.99 2.88 1sq7A1 VAL 113 H -0.05 0.48 -0.20 -0.55 8.24 7.92 1sq7A1 VAL 113 HA -0.05 -0.02 0.32 -0.75 4.13 3.63 1sq7A1 VAL 113 HB -0.07 0.14 0.15 -0.04 2.12 2.30 1sq7A1 VAL 113 HG13 -0.15 0.03 -0.21 -0.04 0.97 0.59 1sq7A1 VAL 113 HG23 -0.04 0.02 -0.05 -0.04 0.95 0.83 1sq7A1 ALA 114 H -0.05 0.42 -0.19 -0.55 8.40 8.03 1sq7A1 ALA 114 HA -0.08 0.21 0.47 -0.75 4.34 4.19 1sq7A1 ALA 114 HB3 -0.04 0.02 0.15 -0.04 1.41 1.50 1sq7A1 HIS 115 H 0.04 0.41 -0.21 -0.55 8.41 8.11 1sq7A1 HIS 115 HA -0.07 0.01 0.40 -0.75 4.63 4.22 1sq7A1 HIS 115 HB2 -0.11 0.13 0.17 -0.04 3.26 3.42 1sq7A1 HIS 115 HB3 -0.10 0.05 0.10 -0.04 3.20 3.21 1sq7A1 HIS 115 HD2 -0.06 0.00 0.03 -0.04 6.97 6.90 1sq7A1 HIS 115 HE1 -0.03 -0.12 -0.44 -0.04 7.75 7.12 1sq7A1 ALA 116 H -0.02 0.56 -0.18 -0.55 8.40 8.21 1sq7A1 ALA 116 HA -0.13 -0.07 0.29 -0.75 4.34 3.68 1sq7A1 ALA 116 HB3 -0.04 0.01 -0.04 -0.04 1.41 1.30 1sq7A1 LEU 117 H -0.11 0.54 -0.21 -0.55 8.37 8.04 1sq7A1 LEU 117 HA -0.14 0.28 0.43 -0.75 4.35 4.16 1sq7A1 LEU 117 HB2 -0.13 0.13 0.15 -0.04 1.64 1.75 1sq7A1 LEU 117 HB3 -0.14 -0.10 0.03 -0.04 1.64 1.39 1sq7A1 LEU 117 HG -0.14 0.04 0.00 -0.04 1.64 1.50 1sq7A1 LEU 117 HD13 -0.24 -0.01 -0.02 -0.04 0.93 0.61 1sq7A1 LEU 117 HD23 -0.15 0.04 -0.05 -0.04 0.89 0.68 1sq7A1 ALA 118 H -0.13 0.44 -0.16 -0.55 8.40 8.00 1sq7A1 ALA 118 HA -0.09 0.02 0.45 -0.75 4.34 3.97 1sq7A1 ALA 118 HB3 -0.09 -0.00 0.11 -0.04 1.41 1.39 1sq7A1 GLU 119 H -0.23 0.44 -0.28 -0.55 8.60 7.98 1sq7A1 GLU 119 HA -0.14 0.05 0.53 -0.75 4.29 3.97 1sq7A1 GLU 119 HB2 -0.25 0.10 0.03 -0.04 2.09 1.93 1sq7A1 GLU 119 HB3 -0.16 -0.09 0.02 -0.04 1.99 1.72 1sq7A1 GLU 119 HG2 -0.62 0.12 -0.01 -0.04 2.34 1.78 1sq7A1 GLU 119 HG3 -0.67 -0.14 -0.07 -0.04 2.34 1.42 1sq7A1 GLY 120 H -0.13 0.35 -0.54 -0.55 8.43 7.56 1sq7A1 GLY 120 HA2 -0.12 0.02 0.25 -0.51 4.01 3.66 1sq7A1 GLY 120 HA3 -0.10 0.06 0.56 -0.51 4.01 4.01 1sq7A1 LEU 121 H -0.14 0.21 -0.12 -0.55 8.37 7.77 1sq7A1 LEU 121 HA -0.21 0.13 0.49 -0.75 4.35 4.01 1sq7A1 LEU 121 HB2 -0.11 0.05 -0.09 -0.04 1.64 1.45 1sq7A1 LEU 121 HB3 -0.10 0.04 -0.17 -0.04 1.64 1.37 1sq7A1 LEU 121 HG -0.09 0.00 -0.13 -0.04 1.64 1.38 1sq7A1 LEU 121 HD13 -0.02 -0.05 -0.13 -0.04 0.93 0.69 1sq7A1 LEU 121 HD23 -0.07 -0.00 -0.27 -0.04 0.89 0.50 1sq7A1 GLY 122 H -0.47 0.48 0.29 -0.55 8.43 8.19 1sq7A1 GLY 122 HA2 -0.41 0.25 0.87 -0.51 4.01 4.21 1sq7A1 GLY 122 HA3 -1.31 0.01 0.41 -0.51 4.01 2.61 1sq7A1 VAL 123 H 0.05 0.65 0.33 -0.55 8.24 8.72 1sq7A1 VAL 123 HA 0.18 0.23 1.04 -0.75 4.13 4.83 1sq7A1 VAL 123 HB -0.02 -0.01 0.07 -0.04 2.12 2.11 1sq7A1 VAL 123 HG13 0.01 -0.03 -0.25 -0.04 0.97 0.65 1sq7A1 VAL 123 HG23 -0.05 0.03 -0.33 -0.04 0.95 0.56 1sq7A1 ILE 124 H 0.20 0.53 0.17 -0.55 8.25 8.60 1sq7A1 ILE 124 HA 0.03 0.33 0.89 -0.75 4.18 4.67 1sq7A1 ILE 124 HB 0.06 -0.12 0.12 -0.04 1.89 1.92 1sq7A1 ILE 124 HG12 -0.28 0.08 -0.14 -0.04 1.49 1.11 1sq7A1 ILE 124 HG13 0.07 -0.02 -0.27 -0.04 1.21 0.95 1sq7A1 ILE 124 HG23 0.00 -0.01 -0.20 -0.04 0.93 0.68 1sq7A1 ILE 124 HD13 -0.06 -0.02 -0.22 -0.04 0.88 0.54 1sq7A1 ALA 125 H 0.04 0.41 0.03 -0.55 8.40 8.34 1sq7A1 ALA 125 HA 0.03 0.12 0.69 -0.75 4.34 4.43 1sq7A1 ALA 125 HB3 0.01 0.00 -0.04 -0.04 1.41 1.35 1sq7A1 CYS 126 H 0.02 0.49 0.29 -0.55 8.50 8.75 1sq7A1 CYS 126 HA 0.00 0.25 0.97 -0.75 4.58 5.05 1sq7A1 CYS 126 HB2 -0.02 0.01 -0.44 -0.04 2.97 2.49 1sq7A1 CYS 126 HB3 -0.09 -0.06 -0.04 -0.04 2.97 2.74 1sq7A1 ILE 127 H 0.02 0.62 0.40 -0.55 8.25 8.73 1sq7A1 ILE 127 HA 0.01 0.16 0.75 -0.75 4.18 4.35 1sq7A1 ILE 127 HB 0.02 -0.11 0.08 -0.04 1.89 1.84 1sq7A1 ILE 127 HG12 0.12 0.02 0.01 -0.04 1.49 1.61 1sq7A1 ILE 127 HG13 0.11 -0.10 -0.16 -0.04 1.21 1.02 1sq7A1 ILE 127 HG23 -0.01 0.02 -0.38 -0.04 0.93 0.53 1sq7A1 ILE 127 HD13 0.01 0.03 -0.14 -0.04 0.88 0.74 1sq7A1 GLY 128 H 0.05 0.22 0.14 -0.55 8.43 8.29 1sq7A1 GLY 128 HA2 0.28 -0.06 0.36 -0.51 4.01 4.08 1sq7A1 GLY 128 HA3 -0.01 0.36 0.73 -0.51 4.01 4.59 1sq7A1 GLU 129 H 0.30 0.13 0.19 -0.55 8.60 8.68 1sq7A1 GLU 129 HA 0.07 0.15 0.74 -0.75 4.29 4.50 1sq7A1 GLU 129 HB2 0.03 -0.01 0.03 -0.04 2.09 2.11 1sq7A1 GLU 129 HB3 0.09 0.04 0.10 -0.04 1.99 2.17 1sq7A1 GLU 129 HG2 0.17 0.08 -0.20 -0.04 2.34 2.36 1sq7A1 GLU 129 HG3 -0.06 -0.02 -0.14 -0.04 2.34 2.08 1sq7A1 LYS 130 H 0.06 0.15 0.15 -0.55 8.42 8.22 1sq7A1 LYS 130 HA 0.09 0.14 0.40 -0.75 4.32 4.20 1sq7A1 LYS 130 HB2 0.03 -0.03 0.09 -0.04 1.87 1.93 1sq7A1 LYS 130 HB3 0.02 -0.08 0.15 -0.04 1.79 1.85 1sq7A1 LYS 130 HG2 -0.03 0.08 0.03 -0.04 1.46 1.50 1sq7A1 LYS 130 HG3 0.01 0.02 -0.03 -0.04 1.46 1.42 1sq7A1 LYS 130 HD2 0.03 0.07 0.02 -0.04 1.69 1.77 1sq7A1 LYS 130 HD3 0.03 -0.06 0.04 -0.04 1.68 1.64 1sq7A1 LYS 130 HE2 0.03 -0.02 0.01 -0.04 2.99 2.97 1sq7A1 LYS 130 HE3 0.06 0.06 -0.02 -0.04 2.99 3.05 1sq7A1 LEU 131 H 0.07 0.27 0.11 -0.55 8.37 8.27 1sq7A1 LEU 131 HA 0.21 0.09 0.51 -0.75 4.35 4.41 1sq7A1 LEU 131 HB2 0.11 0.10 0.18 -0.04 1.64 1.99 1sq7A1 LEU 131 HB3 0.05 -0.03 0.18 -0.04 1.64 1.80 1sq7A1 LEU 131 HG 0.06 -0.01 -0.16 -0.04 1.64 1.48 1sq7A1 LEU 131 HD13 0.15 0.04 0.07 -0.04 0.93 1.15 1sq7A1 LEU 131 HD23 0.05 0.03 0.03 -0.04 0.89 0.96 1sq7A1 ASP 132 H 0.03 0.14 -0.01 -0.55 8.40 8.02 1sq7A1 ASP 132 HA 0.00 0.14 0.37 -0.75 4.63 4.39 1sq7A1 ASP 132 HB2 0.00 0.09 0.06 -0.04 2.71 2.83 1sq7A1 ASP 132 HB3 0.01 0.05 0.09 -0.04 2.70 2.82 1sq7A1 GLU 133 H 0.01 0.03 -0.60 -0.55 8.60 7.49 1sq7A1 GLU 133 HA -0.03 0.17 0.53 -0.75 4.29 4.21 1sq7A1 GLU 133 HB2 0.01 -0.04 0.02 -0.04 2.09 2.04 1sq7A1 GLU 133 HB3 -0.03 0.03 -0.12 -0.04 1.99 1.84 1sq7A1 GLU 133 HG2 -0.01 0.10 -0.03 -0.04 2.34 2.36 1sq7A1 GLU 133 HG3 0.00 -0.04 -0.10 -0.04 2.34 2.16 1sq7A1 ARG 134 H -0.06 0.46 -0.08 -0.55 8.46 8.22 1sq7A1 ARG 134 HA -0.26 -0.04 0.46 -0.75 4.34 3.75 1sq7A1 ARG 134 HB2 -0.69 -0.07 0.05 -0.04 1.90 1.15 1sq7A1 ARG 134 HB3 -0.21 0.12 0.18 -0.04 1.80 1.85 1sq7A1 ARG 134 HG2 -1.14 -0.03 -0.08 -0.04 1.67 0.38 1sq7A1 ARG 134 HG3 -0.44 0.10 -0.36 -0.04 1.67 0.92 1sq7A1 ARG 134 HD2 -1.04 0.03 -0.06 -0.04 3.22 2.11 1sq7A1 ARG 134 HD3 -0.57 0.01 0.01 -0.04 3.22 2.63 1sq7A1 GLU 135 H -0.08 0.49 -0.14 -0.55 8.60 8.32 1sq7A1 GLU 135 HA -0.11 0.08 0.42 -0.75 4.29 3.93 1sq7A1 GLU 135 HB2 -0.03 -0.02 0.08 -0.04 2.09 2.08 1sq7A1 GLU 135 HB3 -0.04 0.03 -0.03 -0.04 1.99 1.91 1sq7A1 GLU 135 HG2 -0.03 0.01 0.01 -0.04 2.34 2.28 1sq7A1 GLU 135 HG3 -0.02 0.04 0.03 -0.04 2.34 2.35 1sq7A1 ALA 136 H -0.06 0.22 -0.34 -0.55 8.40 7.67 1sq7A1 ALA 136 HA -0.04 0.11 0.49 -0.75 4.34 4.14 1sq7A1 ALA 136 HB3 -0.04 -0.00 0.13 -0.04 1.41 1.46 1sq7A1 GLY 137 H -0.11 0.19 -0.61 -0.55 8.43 7.35 1sq7A1 GLY 137 HA2 -0.12 0.06 0.29 -0.51 4.01 3.72 1sq7A1 GLY 137 HA3 -0.08 0.16 0.50 -0.51 4.01 4.08 1sq7A1 ILE 138 H -0.08 0.32 -0.16 -0.55 8.25 7.78 1sq7A1 ILE 138 HA -0.08 0.18 0.64 -0.75 4.18 4.16 1sq7A1 ILE 138 HB -0.05 -0.09 0.15 -0.04 1.89 1.86 1sq7A1 ILE 138 HG12 -0.04 0.07 0.01 -0.04 1.49 1.48 1sq7A1 ILE 138 HG13 -0.05 -0.05 -0.05 -0.04 1.21 1.02 1sq7A1 ILE 138 HG23 -0.04 0.06 -0.11 -0.04 0.93 0.80 1sq7A1 ILE 138 HD13 -0.02 -0.01 -0.01 -0.04 0.88 0.80 1sq7A1 THR 139 H -0.13 0.28 -0.48 -0.55 8.28 7.39 1sq7A1 THR 139 HA -0.10 -0.03 0.28 -0.75 4.39 3.79 1sq7A1 THR 139 HB -0.16 0.06 0.06 -0.04 4.32 4.24 1sq7A1 THR 139 HG23 -0.10 0.00 -0.15 -0.04 1.22 0.93 1sq7A1 GLU 140 H -0.22 0.22 -0.11 -0.55 8.60 7.94 1sq7A1 GLU 140 HA -0.69 0.07 0.35 -0.75 4.29 3.27 1sq7A1 GLU 140 HB2 -0.24 -0.00 0.07 -0.04 2.09 1.88 1sq7A1 GLU 140 HB3 -0.56 0.08 -0.10 -0.04 1.99 1.38 1sq7A1 GLU 140 HG2 -0.37 0.02 0.02 -0.04 2.34 1.97 1sq7A1 GLU 140 HG3 -0.19 -0.02 0.04 -0.04 2.34 2.12 1sq7A1 LYS 141 H -0.19 0.12 -0.28 -0.55 8.42 7.52 1sq7A1 LYS 141 HA -0.04 0.10 0.34 -0.75 4.32 3.96 1sq7A1 LYS 141 HB2 -0.04 0.00 0.07 -0.04 1.87 1.86 1sq7A1 LYS 141 HB3 -0.06 0.10 0.08 -0.04 1.79 1.87 1sq7A1 LYS 141 HG2 0.02 -0.02 0.02 -0.04 1.46 1.45 1sq7A1 LYS 141 HG3 0.02 0.03 0.01 -0.04 1.46 1.48 1sq7A1 LYS 141 HD2 -0.02 -0.01 -0.05 -0.04 1.69 1.57 1sq7A1 LYS 141 HD3 0.00 -0.02 -0.08 -0.04 1.68 1.54 1sq7A1 LYS 141 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 1sq7A1 LYS 141 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.93 1sq7A1 VAL 142 H -0.12 0.38 -0.27 -0.55 8.24 7.68 1sq7A1 VAL 142 HA -0.03 0.10 0.48 -0.75 4.13 3.93 1sq7A1 VAL 142 HB -0.04 0.07 0.13 -0.04 2.12 2.24 1sq7A1 VAL 142 HG13 0.01 -0.04 -0.15 -0.04 0.97 0.74 1sq7A1 VAL 142 HG23 -0.03 0.03 0.01 -0.04 0.95 0.92 1sq7A1 VAL 143 H -0.14 0.56 0.05 -0.55 8.24 8.16 1sq7A1 VAL 143 HA -0.03 -0.00 0.49 -0.75 4.13 3.83 1sq7A1 VAL 143 HB -0.03 0.02 0.02 -0.04 2.12 2.09 1sq7A1 VAL 143 HG13 0.05 -0.01 -0.03 -0.04 0.97 0.94 1sq7A1 VAL 143 HG23 -0.21 0.07 -0.08 -0.04 0.95 0.69 1sq7A1 PHE 144 H -0.12 0.43 -0.29 -0.55 8.34 7.81 1sq7A1 PHE 144 HA -0.78 0.10 0.61 -0.75 4.62 3.80 1sq7A1 PHE 144 HB2 -0.07 0.08 0.06 -0.04 3.15 3.18 1sq7A1 PHE 144 HB3 -0.09 -0.00 -0.02 -0.04 3.06 2.91 1sq7A1 PHE 144 HD2 -0.08 -0.05 -0.17 -0.04 7.28 6.93 1sq7A1 PHE 144 HE2 0.09 -0.01 -0.17 -0.04 7.38 7.25 1sq7A1 PHE 144 HZ 0.12 0.02 -0.04 -0.04 7.32 7.37 1sq7A1 GLU 145 H -0.02 0.26 -0.32 -0.55 8.60 7.98 1sq7A1 GLU 145 HA -0.01 0.10 0.56 -0.75 4.29 4.18 1sq7A1 GLU 145 HB2 0.00 0.27 0.28 -0.04 2.09 2.60 1sq7A1 GLU 145 HB3 -0.01 -0.02 0.08 -0.04 1.99 2.00 1sq7A1 GLU 145 HG2 0.01 -0.05 0.03 -0.04 2.34 2.30 1sq7A1 GLU 145 HG3 0.04 0.02 0.06 -0.04 2.34 2.42 1sq7A1 GLN 146 H -0.06 0.46 0.00 -0.55 8.47 8.33 1sq7A1 GLN 146 HA -0.04 0.03 0.47 -0.75 4.36 4.07 1sq7A1 GLN 146 HB2 -0.04 -0.01 0.14 -0.04 2.15 2.20 1sq7A1 GLN 146 HB3 -0.03 0.06 0.05 -0.04 2.02 2.06 1sq7A1 GLN 146 HG2 -0.01 -0.01 0.07 -0.04 2.40 2.42 1sq7A1 GLN 146 HG3 -0.02 0.12 0.12 -0.04 2.39 2.57 1sq7A1 GLN 146 HE21 0.02 0.25 0.12 -0.04 6.97 7.32 1sq7A1 GLN 146 HE22 0.01 0.02 0.05 -0.04 7.69 7.72 1sq7A1 THR 147 H -0.24 0.38 -0.34 -0.55 8.28 7.54 1sq7A1 THR 147 HA -0.13 0.06 0.37 -0.75 4.39 3.93 1sq7A1 THR 147 HB -0.98 0.05 0.08 -0.04 4.32 3.42 1sq7A1 THR 147 HG23 -0.28 -0.00 -0.08 -0.04 1.22 0.82 1sq7A1 LYS 148 H -0.39 0.35 -0.42 -0.55 8.42 7.41 1sq7A1 LYS 148 HA 0.05 0.06 0.44 -0.75 4.32 4.12 1sq7A1 LYS 148 HB2 -0.03 0.23 0.17 -0.04 1.87 2.20 1sq7A1 LYS 148 HB3 0.02 0.04 0.10 -0.04 1.79 1.90 1sq7A1 LYS 148 HG2 0.22 -0.04 -0.03 -0.04 1.46 1.56 1sq7A1 LYS 148 HG3 0.47 0.03 0.02 -0.04 1.46 1.94 1sq7A1 LYS 148 HD2 0.15 -0.01 -0.01 -0.04 1.69 1.78 1sq7A1 LYS 148 HD3 0.11 -0.03 -0.07 -0.04 1.68 1.65 1sq7A1 LYS 148 HE2 0.21 0.03 -0.01 -0.04 2.99 3.18 1sq7A1 LYS 148 HE3 0.13 -0.03 -0.02 -0.04 2.99 3.02 1sq7A1 ALA 149 H -0.05 0.41 -0.22 -0.55 8.40 7.99 1sq7A1 ALA 149 HA 0.02 0.03 0.34 -0.75 4.34 3.98 1sq7A1 ALA 149 HB3 -0.01 0.04 0.06 -0.04 1.41 1.45 1sq7A1 ILE 150 H -0.02 0.24 -0.52 -0.55 8.25 7.40 1sq7A1 ILE 150 HA -0.04 0.07 0.58 -0.75 4.18 4.04 1sq7A1 ILE 150 HB 0.02 0.12 0.07 -0.04 1.89 2.06 1sq7A1 ILE 150 HG12 -0.03 -0.04 -0.13 -0.04 1.49 1.25 1sq7A1 ILE 150 HG13 -0.02 -0.01 -0.11 -0.04 1.21 1.02 1sq7A1 ILE 150 HG23 -0.10 -0.01 -0.21 -0.04 0.93 0.57 1sq7A1 ILE 150 HD13 -0.00 -0.01 -0.20 -0.04 0.88 0.63 1sq7A1 ALA 151 H 0.12 0.55 -0.01 -0.55 8.40 8.51 1sq7A1 ALA 151 HA 0.22 0.01 0.27 -0.75 4.34 4.10 1sq7A1 ALA 151 HB3 0.63 0.00 0.05 -0.04 1.41 2.05 1sq7A1 ASP 152 H 0.12 0.50 -0.25 -0.55 8.40 8.23 1sq7A1 ASP 152 HA 0.11 0.06 0.44 -0.75 4.63 4.49 1sq7A1 ASP 152 HB2 0.06 0.06 -0.01 -0.04 2.71 2.77 1sq7A1 ASP 152 HB3 0.05 -0.06 -0.02 -0.04 2.70 2.63 1sq7A1 ASN 153 H -0.01 0.34 -0.56 -0.55 8.53 7.75 1sq7A1 ASN 153 HA -0.03 0.12 0.74 -0.75 4.76 4.83 1sq7A1 ASN 153 HB2 -0.06 0.09 0.13 -0.04 2.88 3.00 1sq7A1 ASN 153 HB3 -0.06 -0.11 0.21 -0.04 2.79 2.79 1sq7A1 ASN 153 HD21 -0.01 -0.15 -0.06 -0.04 7.03 6.77 1sq7A1 ASN 153 HD22 -0.02 0.43 0.14 -0.04 7.74 8.25 1sq7A1 VAL 154 H -0.09 0.45 -0.34 -0.55 8.24 7.72 1sq7A1 VAL 154 HA -0.28 0.11 0.87 -0.75 4.13 4.08 1sq7A1 VAL 154 HB -0.72 0.05 0.03 -0.04 2.12 1.44 1sq7A1 VAL 154 HG13 -1.27 -0.01 -0.42 -0.04 0.97 -0.78 1sq7A1 VAL 154 HG23 -0.67 0.07 -0.25 -0.04 0.95 0.06 1sq7A1 LYS 155 H -0.15 0.13 0.05 -0.55 8.42 7.89 1sq7A1 LYS 155 HA -0.00 0.19 0.68 -0.75 4.32 4.43 1sq7A1 LYS 155 HB2 -0.04 0.00 -0.01 -0.04 1.87 1.77 1sq7A1 LYS 155 HB3 -0.01 -0.00 0.04 -0.04 1.79 1.77 1sq7A1 LYS 155 HG2 -0.07 0.00 -0.09 -0.04 1.46 1.26 1sq7A1 LYS 155 HG3 -0.05 0.02 -0.02 -0.04 1.46 1.37 1sq7A1 LYS 155 HD2 -0.02 -0.03 -0.05 -0.04 1.69 1.55 1sq7A1 LYS 155 HD3 -0.01 -0.00 -0.06 -0.04 1.68 1.57 1sq7A1 LYS 155 HE2 -0.04 -0.05 -0.48 -0.04 2.99 2.38 1sq7A1 LYS 155 HE3 -0.03 -0.01 -0.11 -0.04 2.99 2.80 1sq7A1 ASP 156 H -0.13 0.12 0.04 -0.55 8.40 7.88 1sq7A1 ASP 156 HA 0.06 0.15 0.83 -0.75 4.63 4.92 1sq7A1 ASP 156 HB2 -0.02 0.05 -0.07 -0.04 2.71 2.63 1sq7A1 ASP 156 HB3 -0.06 0.05 0.13 -0.04 2.70 2.79 1sq7A1 TRP 157 H 0.32 0.22 0.02 -0.55 7.97 7.98 1sq7A1 TRP 157 HA 0.01 0.13 0.45 -0.75 4.62 4.45 1sq7A1 TRP 157 HB2 0.02 -0.01 0.02 -0.04 3.23 3.22 1sq7A1 TRP 157 HB3 0.03 0.09 0.04 -0.04 3.23 3.34 1sq7A1 TRP 157 HD1 0.03 0.03 -0.14 -0.04 7.22 7.09 1sq7A1 TRP 157 HE1 0.07 0.13 -0.06 -0.04 10.20 10.29 1sq7A1 TRP 157 HE3 0.03 0.05 -0.05 -0.04 7.59 7.58 1sq7A1 TRP 157 HZ2 0.15 -0.01 -0.03 -0.04 7.44 7.51 1sq7A1 TRP 157 HZ3 0.03 -0.04 -0.15 -0.04 7.13 6.93 1sq7A1 TRP 157 HH2 0.05 -0.03 -0.11 -0.04 7.19 7.06 1sq7A1 SER 158 H 0.11 0.03 -0.30 -0.55 8.46 7.76 1sq7A1 SER 158 HA 0.13 0.17 0.39 -0.75 4.49 4.41 1sq7A1 SER 158 HB2 0.05 0.07 0.06 -0.04 3.95 4.09 1sq7A1 SER 158 HB3 0.07 -0.04 0.05 -0.04 3.93 3.98 1sq7A1 LYS 159 H -0.01 0.11 -0.34 -0.55 8.42 7.63 1sq7A1 LYS 159 HA -0.08 0.21 0.77 -0.75 4.32 4.46 1sq7A1 LYS 159 HB2 -0.12 -0.00 0.06 -0.04 1.87 1.76 1sq7A1 LYS 159 HB3 -0.24 0.02 0.22 -0.04 1.79 1.75 1sq7A1 LYS 159 HG2 -0.12 -0.00 -0.16 -0.04 1.46 1.13 1sq7A1 LYS 159 HG3 -0.13 -0.02 -0.06 -0.04 1.46 1.21 1sq7A1 LYS 159 HD2 -0.39 0.03 -0.17 -0.04 1.69 1.11 1sq7A1 LYS 159 HD3 -0.35 -0.03 -0.02 -0.04 1.68 1.24 1sq7A1 LYS 159 HE2 -0.23 0.04 -0.00 -0.04 2.99 2.76 1sq7A1 LYS 159 HE3 -0.14 -0.11 -0.03 -0.04 2.99 2.67 1sq7A1 VAL 160 H 0.11 0.45 -0.32 -0.55 8.24 7.94 1sq7A1 VAL 160 HA 0.08 0.18 1.02 -0.75 4.13 4.66 1sq7A1 VAL 160 HB 0.15 0.07 0.07 -0.04 2.12 2.38 1sq7A1 VAL 160 HG13 -0.03 -0.03 -0.19 -0.04 0.97 0.68 1sq7A1 VAL 160 HG23 -0.31 -0.02 -0.14 -0.04 0.95 0.45 1sq7A1 VAL 161 H 0.10 0.57 0.37 -0.55 8.24 8.74 1sq7A1 VAL 161 HA 0.00 0.24 0.91 -0.75 4.13 4.53 1sq7A1 VAL 161 HB -0.32 -0.12 0.08 -0.04 2.12 1.72 1sq7A1 VAL 161 HG13 -0.49 0.01 -0.21 -0.04 0.97 0.24 1sq7A1 VAL 161 HG23 -0.52 0.01 -0.24 -0.04 0.95 0.16 1sq7A1 LEU 162 H 0.06 0.49 0.22 -0.55 8.37 8.59 1sq7A1 LEU 162 HA 0.06 0.19 0.78 -0.75 4.35 4.63 1sq7A1 LEU 162 HB2 0.05 0.10 0.11 -0.04 1.64 1.86 1sq7A1 LEU 162 HB3 0.03 -0.09 -0.09 -0.04 1.64 1.44 1sq7A1 LEU 162 HG 0.32 0.03 -0.12 -0.04 1.64 1.83 1sq7A1 LEU 162 HD13 0.07 -0.00 -0.10 -0.04 0.93 0.86 1sq7A1 LEU 162 HD23 0.12 -0.00 -0.09 -0.04 0.89 0.88 1sq7A1 ALA 163 H 0.02 0.63 0.29 -0.55 8.40 8.79 1sq7A1 ALA 163 HA 0.03 0.31 0.90 -0.75 4.34 4.82 1sq7A1 ALA 163 HB3 0.01 -0.02 -0.15 -0.04 1.41 1.22 1sq7A1 TYR 164 H 0.11 0.58 0.22 -0.55 8.29 8.65 1sq7A1 TYR 164 HA -0.03 0.16 0.80 -0.75 4.56 4.73 1sq7A1 TYR 164 HB2 -0.12 0.05 -0.02 -0.04 3.06 2.92 1sq7A1 TYR 164 HB3 0.02 0.04 0.13 -0.04 2.98 3.13 1sq7A1 TYR 164 HD2 0.26 0.05 -0.07 -0.04 7.15 7.34 1sq7A1 TYR 164 HE2 0.26 -0.10 -0.05 -0.04 6.85 6.92 1sq7A1 GLU 165 H -0.24 0.75 0.40 -0.55 8.60 8.96 1sq7A1 GLU 165 HA -0.46 0.16 0.65 -0.75 4.29 3.88 1sq7A1 GLU 165 HB2 -0.21 0.15 0.10 -0.04 2.09 2.09 1sq7A1 GLU 165 HB3 -0.27 -0.11 -0.08 -0.04 1.99 1.49 1sq7A1 GLU 165 HG2 -0.27 0.24 -0.05 -0.04 2.34 2.22 1sq7A1 GLU 165 HG3 -0.21 0.06 -0.21 -0.04 2.34 1.95 1sq7A1 PRO 166 HA -0.13 0.05 0.64 -0.51 4.44 4.50 1sq7A1 PRO 166 HB2 -1.12 -0.06 0.10 -0.04 2.28 1.17 1sq7A1 PRO 166 HB3 0.04 0.07 0.06 -0.04 2.02 2.16 1sq7A1 PRO 166 HG2 -0.41 -0.01 0.13 -0.04 2.03 1.70 1sq7A1 PRO 166 HG3 -0.04 0.06 0.07 -0.04 2.03 2.08 1sq7A1 PRO 166 HD2 -0.56 0.17 -0.03 -0.04 3.68 3.22 1sq7A1 PRO 166 HD3 -0.71 0.22 -0.03 -0.04 3.65 3.08 1sq7A1 VAL 167 H -0.05 0.42 0.18 -0.55 8.24 8.24 1sq7A1 VAL 167 HA -0.18 0.08 0.25 -0.75 4.13 3.53 1sq7A1 VAL 167 HB 0.02 0.05 -0.24 -0.04 2.12 1.91 1sq7A1 VAL 167 HG13 -0.08 -0.01 -0.03 -0.04 0.97 0.81 1sq7A1 VAL 167 HG23 -0.09 0.06 -0.11 -0.04 0.95 0.77 1sq7A1 TRP 168 H 0.23 0.29 -0.16 -0.55 7.97 7.77 1sq7A1 TRP 168 HA -0.02 -0.01 0.43 -0.75 4.62 4.26 1sq7A1 TRP 168 HB2 -0.00 0.03 -0.02 -0.04 3.23 3.19 1sq7A1 TRP 168 HB3 -0.01 0.11 -0.37 -0.04 3.23 2.93 1sq7A1 TRP 168 HD1 0.03 0.21 0.05 -0.04 7.22 7.47 1sq7A1 TRP 168 HE1 0.20 0.01 -0.01 -0.04 10.20 10.36 1sq7A1 TRP 168 HE3 -0.00 -0.00 -0.33 -0.04 7.59 7.21 1sq7A1 TRP 168 HZ2 0.10 0.01 -0.07 -0.04 7.44 7.44 1sq7A1 TRP 168 HZ3 -0.08 0.05 -0.24 -0.04 7.13 6.83 1sq7A1 TRP 168 HH2 -0.08 -0.02 -0.08 -0.04 7.19 6.97 1sq7A1 ALA 169 H -0.76 0.38 -0.56 -0.55 8.40 6.92 1sq7A1 ALA 169 HA -0.20 0.19 0.70 -0.75 4.34 4.28 1sq7A1 ALA 169 HB3 -0.85 0.02 0.01 -0.04 1.41 0.55 1sq7A1 ILE 170 H -0.15 0.42 -0.32 -0.55 8.25 7.65 1sq7A1 ILE 170 HA -0.09 0.13 0.86 -0.75 4.18 4.32 1sq7A1 ILE 170 HB -0.10 0.10 0.24 -0.04 1.89 2.09 1sq7A1 ILE 170 HG12 -0.23 0.04 0.00 -0.04 1.49 1.27 1sq7A1 ILE 170 HG13 -0.15 -0.05 -0.06 -0.04 1.21 0.90 1sq7A1 ILE 170 HG23 -0.05 -0.01 -0.05 -0.04 0.93 0.78 1sq7A1 ILE 170 HD13 -0.17 0.02 -0.12 -0.04 0.88 0.57 1sq7A1 GLY 171 H -0.03 0.24 0.07 -0.55 8.43 8.16 1sq7A1 GLY 171 HA2 -0.01 0.03 0.32 -0.51 4.01 3.84 1sq7A1 GLY 171 HA3 -0.01 0.14 0.47 -0.51 4.01 4.09 1sq7A1 THR 172 H -0.00 0.05 -0.52 -0.55 8.28 7.27 1sq7A1 THR 172 HA 0.03 0.20 0.63 -0.75 4.39 4.50 1sq7A1 THR 172 HB 0.07 -0.01 0.11 -0.04 4.32 4.45 1sq7A1 THR 172 HG23 0.04 -0.00 -0.08 -0.04 1.22 1.14 1sq7A1 GLY 173 H 0.04 0.03 -0.19 -0.55 8.43 7.77 1sq7A1 GLY 173 HA2 0.06 0.01 0.26 -0.51 4.01 3.83 1sq7A1 GLY 173 HA3 0.07 0.21 0.70 -0.51 4.01 4.48 1sq7A1 LEU 174 H 0.11 0.03 -0.35 -0.55 8.37 7.62 1sq7A1 LEU 174 HA 0.22 0.14 0.70 -0.75 4.35 4.66 1sq7A1 LEU 174 HB2 0.25 0.07 0.02 -0.04 1.64 1.94 1sq7A1 LEU 174 HB3 0.36 0.00 -0.04 -0.04 1.64 1.91 1sq7A1 LEU 174 HG 0.16 0.03 -0.08 -0.04 1.64 1.71 1sq7A1 LEU 174 HD13 0.24 0.00 -0.04 -0.04 0.93 1.09 1sq7A1 LEU 174 HD23 0.12 0.02 -0.05 -0.04 0.89 0.95 1sq7A1 TRP 175 H 0.10 0.25 0.17 -0.55 7.97 7.93 1sq7A1 TRP 175 HA -0.15 0.14 0.82 -0.75 4.62 4.68 1sq7A1 TRP 175 HB2 -0.01 0.03 0.05 -0.04 3.23 3.25 1sq7A1 TRP 175 HB3 -0.02 0.06 -0.09 -0.04 3.23 3.14 1sq7A1 TRP 175 HD1 0.04 0.07 0.03 -0.04 7.22 7.31 1sq7A1 TRP 175 HE1 0.04 0.03 0.01 -0.04 10.20 10.24 1sq7A1 TRP 175 HE3 0.03 0.17 -0.26 -0.04 7.59 7.48 1sq7A1 TRP 175 HZ2 0.03 0.03 -0.01 -0.04 7.44 7.45 1sq7A1 TRP 175 HZ3 0.03 -0.02 -0.02 -0.04 7.13 7.08 1sq7A1 TRP 175 HH2 0.03 0.01 -0.00 -0.04 7.19 7.18 1sq7A1 ALA 176 H -0.01 0.15 0.14 -0.55 8.40 8.13 1sq7A1 ALA 176 HA 0.14 0.09 0.74 -0.75 4.34 4.56 1sq7A1 ALA 176 HB3 0.01 0.00 0.04 -0.04 1.41 1.43 1sq7A1 THR 177 H -0.13 0.09 0.20 -0.55 8.28 7.88 1sq7A1 THR 177 HA 0.10 0.25 0.60 -0.75 4.39 4.58 1sq7A1 THR 177 HB -0.04 0.10 0.17 -0.04 4.32 4.51 1sq7A1 THR 177 HG23 -0.83 0.05 0.05 -0.04 1.22 0.45 1sq7A1 PRO 178 HA -0.07 0.10 0.50 -0.51 4.44 4.46 1sq7A1 PRO 178 HB2 0.03 0.05 -0.01 -0.04 2.28 2.30 1sq7A1 PRO 178 HB3 0.01 0.20 -0.04 -0.04 2.02 2.15 1sq7A1 PRO 178 HG2 0.09 0.09 0.04 -0.04 2.03 2.21 1sq7A1 PRO 178 HG3 0.08 0.07 0.03 -0.04 2.03 2.16 1sq7A1 PRO 178 HD2 0.13 0.09 0.22 -0.04 3.68 4.08 1sq7A1 PRO 178 HD3 0.27 0.19 0.23 -0.04 3.65 4.29 1sq7A1 GLN 179 H 0.01 0.12 -0.20 -0.55 8.47 7.86 1sq7A1 GLN 179 HA 0.00 0.16 0.49 -0.75 4.36 4.26 1sq7A1 GLN 179 HB2 -0.01 -0.06 0.06 -0.04 2.15 2.10 1sq7A1 GLN 179 HB3 -0.00 0.06 -0.02 -0.04 2.02 2.02 1sq7A1 GLN 179 HG2 0.01 0.06 0.02 -0.04 2.40 2.45 1sq7A1 GLN 179 HG3 0.01 0.07 0.02 -0.04 2.39 2.45 1sq7A1 GLN 179 HE21 0.05 0.05 0.06 -0.04 6.97 7.08 1sq7A1 GLN 179 HE22 -0.00 -0.02 0.05 -0.04 7.69 7.68 1sq7A1 GLN 180 H 0.01 0.08 -0.19 -0.55 8.47 7.82 1sq7A1 GLN 180 HA 0.04 0.12 0.50 -0.75 4.36 4.26 1sq7A1 GLN 180 HB2 0.11 -0.01 0.17 -0.04 2.15 2.38 1sq7A1 GLN 180 HB3 0.23 0.01 0.04 -0.04 2.02 2.25 1sq7A1 GLN 180 HG2 -0.02 0.07 0.05 -0.04 2.40 2.45 1sq7A1 GLN 180 HG3 -0.03 -0.04 0.06 -0.04 2.39 2.33 1sq7A1 GLN 180 HE21 -0.13 0.05 0.02 -0.04 6.97 6.87 1sq7A1 GLN 180 HE22 -0.13 0.03 0.02 -0.04 7.69 7.57 1sq7A1 ALA 181 H 0.04 0.39 -0.26 -0.55 8.40 8.02 1sq7A1 ALA 181 HA 0.33 0.02 0.52 -0.75 4.34 4.45 1sq7A1 ALA 181 HB3 -0.20 0.05 0.06 -0.04 1.41 1.27 1sq7A1 GLN 182 H -0.02 0.52 -0.07 -0.55 8.47 8.35 1sq7A1 GLN 182 HA -0.02 0.03 0.42 -0.75 4.36 4.04 1sq7A1 GLN 182 HB2 -0.02 0.04 0.17 -0.04 2.15 2.30 1sq7A1 GLN 182 HB3 0.00 0.08 0.22 -0.04 2.02 2.29 1sq7A1 GLN 182 HG2 0.02 0.02 0.04 -0.04 2.40 2.44 1sq7A1 GLN 182 HG3 0.02 0.03 -0.23 -0.04 2.39 2.17 1sq7A1 GLN 182 HE21 0.05 0.06 0.03 -0.04 6.97 7.08 1sq7A1 GLN 182 HE22 0.02 0.05 -0.01 -0.04 7.69 7.71 1sq7A1 GLU 183 H 0.03 0.29 -0.44 -0.55 8.60 7.95 1sq7A1 GLU 183 HA 0.02 0.06 0.38 -0.75 4.29 3.99 1sq7A1 GLU 183 HB2 0.01 0.11 0.13 -0.04 2.09 2.30 1sq7A1 GLU 183 HB3 0.02 0.07 0.15 -0.04 1.99 2.18 1sq7A1 GLU 183 HG2 -0.02 -0.03 -0.12 -0.04 2.34 2.12 1sq7A1 GLU 183 HG3 -0.01 0.01 0.03 -0.04 2.34 2.33 1sq7A1 VAL 184 H 0.05 0.33 -0.26 -0.55 8.24 7.80 1sq7A1 VAL 184 HA -0.09 0.05 0.54 -0.75 4.13 3.87 1sq7A1 VAL 184 HB -0.23 0.10 0.13 -0.04 2.12 2.08 1sq7A1 VAL 184 HG13 -0.95 -0.02 -0.18 -0.04 0.97 -0.22 1sq7A1 VAL 184 HG23 -0.06 0.02 0.01 -0.04 0.95 0.88 1sq7A1 HIS 185 H 0.26 0.58 0.00 -0.55 8.41 8.70 1sq7A1 HIS 185 HA 0.01 -0.00 0.39 -0.75 4.63 4.27 1sq7A1 HIS 185 HB2 0.05 -0.03 0.05 -0.04 3.26 3.29 1sq7A1 HIS 185 HB3 0.06 0.23 -0.07 -0.04 3.20 3.37 1sq7A1 HIS 185 HD2 0.19 -0.03 0.07 -0.04 6.97 7.15 1sq7A1 HIS 185 HE1 0.17 -0.12 -0.49 -0.04 7.75 7.26 1sq7A1 GLU 186 H 0.11 0.47 -0.33 -0.55 8.60 8.30 1sq7A1 GLU 186 HA 0.08 0.09 0.43 -0.75 4.29 4.13 1sq7A1 GLU 186 HB2 0.05 0.24 0.16 -0.04 2.09 2.50 1sq7A1 GLU 186 HB3 0.04 0.03 0.04 -0.04 1.99 2.06 1sq7A1 GLU 186 HG2 0.02 -0.03 -0.04 -0.04 2.34 2.25 1sq7A1 GLU 186 HG3 0.01 0.01 0.04 -0.04 2.34 2.36 1sq7A1 LYS 187 H 0.07 0.32 -0.24 -0.55 8.42 8.01 1sq7A1 LYS 187 HA 0.15 0.05 0.52 -0.75 4.32 4.29 1sq7A1 LYS 187 HB2 0.05 0.14 0.22 -0.04 1.87 2.24 1sq7A1 LYS 187 HB3 0.25 -0.07 -0.03 -0.04 1.79 1.90 1sq7A1 LYS 187 HG2 0.18 -0.04 0.04 -0.04 1.46 1.60 1sq7A1 LYS 187 HG3 0.09 0.01 0.03 -0.04 1.46 1.55 1sq7A1 LYS 187 HD2 -0.02 0.12 0.05 -0.04 1.69 1.80 1sq7A1 LYS 187 HD3 -0.03 -0.11 0.01 -0.04 1.68 1.51 1sq7A1 LYS 187 HE2 0.03 0.01 0.02 -0.04 2.99 3.00 1sq7A1 LYS 187 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 1sq7A1 LEU 188 H 0.09 0.49 -0.19 -0.55 8.37 8.20 1sq7A1 LEU 188 HA 0.22 0.00 0.50 -0.75 4.35 4.32 1sq7A1 LEU 188 HB2 -0.01 0.15 0.14 -0.04 1.64 1.88 1sq7A1 LEU 188 HB3 0.01 0.02 -0.06 -0.04 1.64 1.57 1sq7A1 LEU 188 HG -0.04 0.01 -0.08 -0.04 1.64 1.49 1sq7A1 LEU 188 HD13 -0.15 -0.02 -0.14 -0.04 0.93 0.58 1sq7A1 LEU 188 HD23 0.00 -0.02 -0.08 -0.04 0.89 0.75 1sq7A1 ARG 189 H 0.07 0.50 -0.12 -0.55 8.46 8.36 1sq7A1 ARG 189 HA 0.01 0.07 0.49 -0.75 4.34 4.16 1sq7A1 ARG 189 HB2 0.05 0.11 0.17 -0.04 1.90 2.19 1sq7A1 ARG 189 HB3 0.05 0.05 0.13 -0.04 1.80 1.98 1sq7A1 ARG 189 HG2 0.00 -0.13 -0.09 -0.04 1.67 1.41 1sq7A1 ARG 189 HG3 -0.00 0.13 0.16 -0.04 1.67 1.91 1sq7A1 ARG 189 HD2 0.05 -0.11 -0.02 -0.04 3.22 3.09 1sq7A1 ARG 189 HD3 0.03 0.16 0.00 -0.04 3.22 3.38 1sq7A1 GLY 190 H 0.08 0.34 -0.30 -0.55 8.43 8.00 1sq7A1 GLY 190 HA2 -0.01 0.05 0.50 -0.51 4.01 4.04 1sq7A1 GLY 190 HA3 0.04 0.06 0.28 -0.51 4.01 3.88 1sq7A1 TRP 191 H 0.16 0.36 -0.34 -0.55 7.97 7.60 1sq7A1 TRP 191 HA -0.23 0.02 0.50 -0.75 4.62 4.15 1sq7A1 TRP 191 HB2 -0.71 0.05 0.14 -0.04 3.23 2.67 1sq7A1 TRP 191 HB3 -0.24 0.16 0.13 -0.04 3.23 3.24 1sq7A1 TRP 191 HD1 -1.98 -0.03 0.00 -0.04 7.22 5.18 1sq7A1 TRP 191 HE1 -0.79 -0.01 -0.02 -0.04 10.20 9.34 1sq7A1 TRP 191 HE3 -0.16 0.08 -0.45 -0.04 7.59 7.03 1sq7A1 TRP 191 HZ2 -0.33 -0.00 -0.02 -0.04 7.44 7.05 1sq7A1 TRP 191 HZ3 0.03 0.04 -0.17 -0.04 7.13 6.99 1sq7A1 TRP 191 HH2 0.01 0.04 -0.09 -0.04 7.19 7.11 1sq7A1 LEU 192 H 0.16 0.51 -0.13 -0.55 8.37 8.36 1sq7A1 LEU 192 HA -0.03 0.01 0.41 -0.75 4.35 3.99 1sq7A1 LEU 192 HB2 -0.09 0.20 0.13 -0.04 1.64 1.83 1sq7A1 LEU 192 HB3 -0.29 -0.07 -0.06 -0.04 1.64 1.18 1sq7A1 LEU 192 HG 0.06 0.12 0.04 -0.04 1.64 1.81 1sq7A1 LEU 192 HD13 -0.22 0.01 -0.07 -0.04 0.93 0.61 1sq7A1 LEU 192 HD23 -0.40 -0.02 -0.07 -0.04 0.89 0.35 1sq7A1 LYS 193 H -0.09 0.29 -0.48 -0.55 8.42 7.58 1sq7A1 LYS 193 HA -0.13 0.08 0.18 -0.75 4.32 3.70 1sq7A1 LYS 193 HB2 -0.07 0.15 0.15 -0.04 1.87 2.06 1sq7A1 LYS 193 HB3 -0.10 0.12 0.10 -0.04 1.79 1.87 1sq7A1 LYS 193 HG2 -0.09 -0.02 -0.13 -0.04 1.46 1.18 1sq7A1 LYS 193 HG3 -0.08 -0.10 0.05 -0.04 1.46 1.29 1sq7A1 LYS 193 HD2 -0.04 0.04 -0.01 -0.04 1.69 1.64 1sq7A1 LYS 193 HD3 -0.05 -0.00 -0.00 -0.04 1.68 1.59 1sq7A1 LYS 193 HE2 -0.04 -0.04 0.00 -0.04 2.99 2.86 1sq7A1 LYS 193 HE3 -0.04 0.00 -0.01 -0.04 2.99 2.90 1sq7A1 SER 194 H -0.25 0.33 -0.24 -0.55 8.46 7.76 1sq7A1 SER 194 HA -0.24 0.11 0.51 -0.75 4.49 4.12 1sq7A1 SER 194 HB2 -0.38 -0.04 0.01 -0.04 3.95 3.50 1sq7A1 SER 194 HB3 -0.21 -0.04 0.02 -0.04 3.93 3.65 1sq7A1 HIS 195 H -0.53 0.40 -0.08 -0.55 8.41 7.66 1sq7A1 HIS 195 HA -0.43 0.14 0.71 -0.75 4.63 4.30 1sq7A1 HIS 195 HB2 -2.20 0.15 0.05 -0.04 3.26 1.23 1sq7A1 HIS 195 HB3 -1.01 -0.03 0.03 -0.04 3.20 2.14 1sq7A1 HIS 195 HD2 -0.24 -0.00 0.00 -0.04 6.97 6.69 1sq7A1 HIS 195 HE1 -0.38 -0.05 -0.04 -0.04 7.75 7.24 1sq7A1 VAL 196 H -0.28 0.22 -0.27 -0.55 8.24 7.36 1sq7A1 VAL 196 HA -0.05 0.18 0.82 -0.75 4.13 4.33 1sq7A1 VAL 196 HB -0.23 0.03 0.24 -0.04 2.12 2.12 1sq7A1 VAL 196 HG13 -0.02 -0.01 -0.04 -0.04 0.97 0.86 1sq7A1 VAL 196 HG23 0.04 -0.01 -0.14 -0.04 0.95 0.80 1sq7A1 SER 197 H -0.17 0.41 0.24 -0.55 8.46 8.39 1sq7A1 SER 197 HA -0.10 0.20 0.50 -0.75 4.49 4.34 1sq7A1 SER 197 HB2 -0.05 -0.05 0.18 -0.04 3.95 3.99 1sq7A1 SER 197 HB3 -0.05 0.21 -0.19 -0.04 3.93 3.86 1sq7A1 ASP 198 H -0.07 0.18 0.20 -0.55 8.40 8.17 1sq7A1 ASP 198 HA -0.08 0.12 0.60 -0.75 4.63 4.51 1sq7A1 ASP 198 HB2 -0.06 0.07 0.16 -0.04 2.71 2.84 1sq7A1 ASP 198 HB3 -0.04 -0.02 0.12 -0.04 2.70 2.71 1sq7A1 ALA 199 H -0.04 0.09 -0.02 -0.55 8.40 7.87 1sq7A1 ALA 199 HA -0.02 0.13 0.38 -0.75 4.34 4.07 1sq7A1 ALA 199 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 1sq7A1 VAL 200 H -0.09 0.04 -0.41 -0.55 8.24 7.23 1sq7A1 VAL 200 HA -0.08 0.10 0.42 -0.75 4.13 3.81 1sq7A1 VAL 200 HB -0.24 0.03 0.07 -0.04 2.12 1.93 1sq7A1 VAL 200 HG13 -0.88 0.02 -0.16 -0.04 0.97 -0.09 1sq7A1 VAL 200 HG23 -0.04 -0.01 -0.04 -0.04 0.95 0.82 1sq7A1 ALA 201 H -0.13 0.31 -0.24 -0.55 8.40 7.79 1sq7A1 ALA 201 HA -0.14 0.02 0.44 -0.75 4.34 3.91 1sq7A1 ALA 201 HB3 -0.08 0.01 0.04 -0.04 1.41 1.34 1sq7A1 GLN 202 H -0.04 0.33 -0.20 -0.55 8.47 8.01 1sq7A1 GLN 202 HA 0.01 0.08 0.54 -0.75 4.36 4.24 1sq7A1 GLN 202 HB2 -0.00 0.02 0.04 -0.04 2.15 2.17 1sq7A1 GLN 202 HB3 0.01 0.04 0.07 -0.04 2.02 2.10 1sq7A1 GLN 202 HG2 -0.02 0.15 0.02 -0.04 2.40 2.51 1sq7A1 GLN 202 HG3 -0.00 -0.07 -0.02 -0.04 2.39 2.26 1sq7A1 GLN 202 HE21 0.04 -0.04 -0.02 -0.04 6.97 6.91 1sq7A1 GLN 202 HE22 0.03 0.04 0.01 -0.04 7.69 7.73 1sq7A1 SER 203 H -0.02 0.17 -0.38 -0.55 8.46 7.68 1sq7A1 SER 203 HA 0.03 0.22 0.74 -0.75 4.49 4.73 1sq7A1 SER 203 HB2 0.05 -0.05 0.07 -0.04 3.95 3.98 1sq7A1 SER 203 HB3 0.03 -0.03 -0.01 -0.04 3.93 3.87 1sq7A1 THR 204 H -0.02 0.24 -0.14 -0.55 8.28 7.82 1sq7A1 THR 204 HA 0.08 0.13 0.64 -0.75 4.39 4.49 1sq7A1 THR 204 HB -0.07 -0.03 0.09 -0.04 4.32 4.26 1sq7A1 THR 204 HG23 0.15 0.02 -0.13 -0.04 1.22 1.22 1sq7A1 ARG 205 H 0.05 0.23 0.22 -0.55 8.46 8.41 1sq7A1 ARG 205 HA 0.04 0.09 0.49 -0.75 4.34 4.21 1sq7A1 ARG 205 HB2 -0.08 -0.02 0.19 -0.04 1.90 1.96 1sq7A1 ARG 205 HB3 -0.06 -0.07 -0.09 -0.04 1.80 1.53 1sq7A1 ARG 205 HG2 0.07 0.14 0.02 -0.04 1.67 1.85 1sq7A1 ARG 205 HG3 0.06 -0.01 -0.07 -0.04 1.67 1.61 1sq7A1 ARG 205 HD2 0.10 -0.05 0.04 -0.04 3.22 3.27 1sq7A1 ARG 205 HD3 0.07 0.06 0.04 -0.04 3.22 3.35 1sq7A1 ILE 206 H 0.06 0.28 0.15 -0.55 8.25 8.19 1sq7A1 ILE 206 HA -0.01 0.22 0.92 -0.75 4.18 4.55 1sq7A1 ILE 206 HB 0.08 0.15 0.27 -0.04 1.89 2.35 1sq7A1 ILE 206 HG12 -0.01 -0.08 -0.11 -0.04 1.49 1.25 1sq7A1 ILE 206 HG13 0.02 0.20 -0.22 -0.04 1.21 1.17 1sq7A1 ILE 206 HG23 -0.33 -0.06 -0.08 -0.04 0.93 0.41 1sq7A1 ILE 206 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.80 1sq7A1 ILE 207 H 0.02 0.70 0.15 -0.55 8.25 8.57 1sq7A1 ILE 207 HA 0.12 0.07 0.65 -0.75 4.18 4.26 1sq7A1 ILE 207 HB 0.05 -0.06 -0.67 -0.04 1.89 1.16 1sq7A1 ILE 207 HG12 -0.02 0.22 -0.23 -0.04 1.49 1.42 1sq7A1 ILE 207 HG13 0.06 -0.20 -0.31 -0.04 1.21 0.72 1sq7A1 ILE 207 HG23 -0.00 0.03 -0.40 -0.04 0.93 0.52 1sq7A1 ILE 207 HD13 0.11 0.00 -0.45 -0.04 0.88 0.50 1sq7A1 TYR 208 H 0.22 0.67 0.36 -0.55 8.29 8.99 1sq7A1 TYR 208 HA 0.39 0.08 0.79 -0.75 4.56 5.07 1sq7A1 TYR 208 HB2 0.13 0.06 0.13 -0.04 3.06 3.34 1sq7A1 TYR 208 HB3 0.36 0.07 0.23 -0.04 2.98 3.59 1sq7A1 TYR 208 HD2 0.39 0.06 -0.05 -0.04 7.15 7.51 1sq7A1 TYR 208 HE2 0.13 0.04 -0.12 -0.04 6.85 6.85 1sq7A1 GLY 209 H -0.21 0.77 0.34 -0.55 8.43 8.79 1sq7A1 GLY 209 HA2 -0.08 0.23 0.80 -0.51 4.01 4.44 1sq7A1 GLY 209 HA3 -0.16 -0.04 0.26 -0.51 4.01 3.56 1sq7A1 GLY 210 H -1.71 0.02 -0.18 -0.55 8.43 6.02 1sq7A1 GLY 210 HA2 -0.39 0.09 0.59 -0.51 4.01 3.78 1sq7A1 GLY 210 HA3 -0.63 -0.02 0.33 -0.51 4.01 3.18 1sq7A1 SER 211 H -0.03 0.11 0.12 -0.55 8.46 8.11 1sq7A1 SER 211 HA -0.03 0.02 0.50 -0.75 4.49 4.23 1sq7A1 SER 211 HB2 0.02 0.01 0.21 -0.04 3.95 4.15 1sq7A1 SER 211 HB3 0.00 -0.01 -0.01 -0.04 3.93 3.87 1sq7A1 VAL 212 H -0.01 0.14 0.20 -0.55 8.24 8.03 1sq7A1 VAL 212 HA -0.04 0.14 0.86 -0.75 4.13 4.34 1sq7A1 VAL 212 HB -0.08 -0.08 0.05 -0.04 2.12 1.97 1sq7A1 VAL 212 HG13 -0.77 0.02 -0.14 -0.04 0.97 0.04 1sq7A1 VAL 212 HG23 0.14 0.11 -0.22 -0.04 0.95 0.94 1sq7A1 THR 213 H -0.06 0.13 0.11 -0.55 8.28 7.91 1sq7A1 THR 213 HA -0.02 0.24 0.73 -0.75 4.39 4.59 1sq7A1 THR 213 HB -0.02 -0.02 0.17 -0.04 4.32 4.41 1sq7A1 THR 213 HG23 -0.02 0.04 -0.21 -0.04 1.22 0.98 1sq7A1 GLY 214 H -0.01 0.19 0.11 -0.55 8.43 8.17 1sq7A1 GLY 214 HA2 -0.02 0.17 0.41 -0.51 4.01 4.06 1sq7A1 GLY 214 HA3 -0.01 0.10 0.29 -0.51 4.01 3.89 1sq7A1 GLY 215 H -0.03 -0.04 -0.22 -0.55 8.43 7.59 1sq7A1 GLY 215 HA2 -0.02 0.20 0.55 -0.51 4.01 4.24 1sq7A1 GLY 215 HA3 -0.03 0.03 0.25 -0.51 4.01 3.75 1sq7A1 ASN 216 H -0.04 0.02 -0.19 -0.55 8.53 7.77 1sq7A1 ASN 216 HA 0.00 0.26 0.87 -0.75 4.76 5.14 1sq7A1 ASN 216 HB2 0.03 0.03 0.12 -0.04 2.88 3.03 1sq7A1 ASN 216 HB3 -0.02 -0.01 -0.03 -0.04 2.79 2.68 1sq7A1 ASN 216 HD21 0.09 0.65 0.25 -0.04 7.03 7.98 1sq7A1 ASN 216 HD22 0.08 -0.03 0.05 -0.04 7.74 7.80 1sq7A1 CYS 217 H -0.05 0.27 -0.11 -0.55 8.50 8.05 1sq7A1 CYS 217 HA -0.12 0.03 0.39 -0.75 4.58 4.14 1sq7A1 CYS 217 HB2 -0.23 0.07 0.02 -0.04 2.97 2.79 1sq7A1 CYS 217 HB3 -0.35 0.01 0.05 -0.04 2.97 2.64 1sq7A1 LYS 218 H 0.03 0.13 -0.22 -0.55 8.42 7.81 1sq7A1 LYS 218 HA 0.06 0.29 0.42 -0.75 4.32 4.34 1sq7A1 LYS 218 HB2 0.02 -0.07 0.05 -0.04 1.87 1.83 1sq7A1 LYS 218 HB3 0.01 0.02 -0.04 -0.04 1.79 1.74 1sq7A1 LYS 218 HG2 0.00 0.17 0.05 -0.04 1.46 1.64 1sq7A1 LYS 218 HG3 0.02 -0.01 0.05 -0.04 1.46 1.47 1sq7A1 LYS 218 HD2 0.01 -0.04 0.02 -0.04 1.69 1.63 1sq7A1 LYS 218 HD3 0.00 -0.04 0.00 -0.04 1.68 1.61 1sq7A1 LYS 218 HE2 0.01 0.14 -0.00 -0.04 2.99 3.09 1sq7A1 LYS 218 HE3 0.00 -0.06 0.01 -0.04 2.99 2.90 1sq7A1 GLU 219 H 0.05 0.10 -0.26 -0.55 8.60 7.95 1sq7A1 GLU 219 HA 0.04 0.15 0.41 -0.75 4.29 4.12 1sq7A1 GLU 219 HB2 0.05 0.03 0.07 -0.04 2.09 2.21 1sq7A1 GLU 219 HB3 0.05 -0.03 0.05 -0.04 1.99 2.02 1sq7A1 GLU 219 HG2 0.04 -0.00 0.03 -0.04 2.34 2.36 1sq7A1 GLU 219 HG3 0.03 0.04 -0.03 -0.04 2.34 2.33 1sq7A1 LEU 220 H 0.11 0.29 -0.12 -0.55 8.37 8.10 1sq7A1 LEU 220 HA 0.02 -0.02 0.55 -0.75 4.35 4.14 1sq7A1 LEU 220 HB2 0.33 0.07 0.15 -0.04 1.64 2.15 1sq7A1 LEU 220 HB3 0.30 -0.00 -0.02 -0.04 1.64 1.88 1sq7A1 LEU 220 HG 0.03 -0.01 0.06 -0.04 1.64 1.67 1sq7A1 LEU 220 HD13 0.12 -0.00 -0.11 -0.04 0.93 0.90 1sq7A1 LEU 220 HD23 -0.45 -0.02 -0.01 -0.04 0.89 0.37 1sq7A1 ALA 221 H 0.29 0.50 -0.16 -0.55 8.40 8.49 1sq7A1 ALA 221 HA 0.09 0.04 0.38 -0.75 4.34 4.09 1sq7A1 ALA 221 HB3 0.25 0.01 -0.01 -0.04 1.41 1.62 1sq7A1 SER 222 H 0.05 0.16 -0.40 -0.55 8.46 7.72 1sq7A1 SER 222 HA -0.04 0.12 0.49 -0.75 4.49 4.30 1sq7A1 SER 222 HB2 -0.01 -0.08 0.12 -0.04 3.95 3.93 1sq7A1 SER 222 HB3 -0.01 0.09 0.12 -0.04 3.93 4.09 1sq7A1 GLN 223 H 0.01 0.22 -0.52 -0.55 8.47 7.64 1sq7A1 GLN 223 HA 0.03 -0.02 0.61 -0.75 4.36 4.22 1sq7A1 GLN 223 HB2 -0.05 0.21 0.15 -0.04 2.15 2.42 1sq7A1 GLN 223 HB3 -0.01 -0.21 0.09 -0.04 2.02 1.85 1sq7A1 GLN 223 HG2 -0.00 0.22 0.16 -0.04 2.40 2.74 1sq7A1 GLN 223 HG3 -0.05 -0.02 0.15 -0.04 2.39 2.43 1sq7A1 GLN 223 HE21 0.02 -0.06 -0.07 -0.04 6.97 6.83 1sq7A1 GLN 223 HE22 0.02 0.18 -0.03 -0.04 7.69 7.81 1sq7A1 HIS 224 H 0.12 0.01 0.18 -0.55 8.41 8.18 1sq7A1 HIS 224 HA 0.01 0.20 0.21 -0.75 4.63 4.29 1sq7A1 HIS 224 HB2 0.01 -0.03 0.16 -0.04 3.26 3.36 1sq7A1 HIS 224 HB3 0.01 -0.08 0.11 -0.04 3.20 3.20 1sq7A1 HIS 224 HD2 0.02 0.03 -0.21 -0.04 6.97 6.77 1sq7A1 HIS 224 HE1 0.01 -0.02 0.01 -0.04 7.75 7.70 1sq7A1 ASP 225 H 0.11 -0.07 -0.08 -0.55 8.40 7.82 1sq7A1 ASP 225 HA 0.15 0.31 0.72 -0.75 4.63 5.05 1sq7A1 ASP 225 HB2 0.14 -0.12 -0.05 -0.04 2.71 2.64 1sq7A1 ASP 225 HB3 0.17 0.07 0.01 -0.04 2.70 2.90 1sq7A1 VAL 226 H 0.01 0.22 -0.40 -0.55 8.24 7.52 1sq7A1 VAL 226 HA 0.05 0.17 0.89 -0.75 4.13 4.48 1sq7A1 VAL 226 HB -0.07 0.26 0.18 -0.04 2.12 2.46 1sq7A1 VAL 226 HG13 -0.14 -0.10 -0.02 -0.04 0.97 0.67 1sq7A1 VAL 226 HG23 -0.43 -0.07 -0.05 -0.04 0.95 0.36 1sq7A1 ASP 227 H 0.07 0.37 0.14 -0.55 8.40 8.43 1sq7A1 ASP 227 HA 0.13 0.27 0.75 -0.75 4.63 5.03 1sq7A1 ASP 227 HB2 0.04 -0.13 -0.09 -0.04 2.71 2.49 1sq7A1 ASP 227 HB3 0.07 0.11 0.04 -0.04 2.70 2.88 1sq7A1 GLY 228 H -0.32 0.14 -0.05 -0.55 8.43 7.64 1sq7A1 GLY 228 HA2 -1.55 0.00 0.28 -0.51 4.01 2.24 1sq7A1 GLY 228 HA3 -0.61 0.44 0.87 -0.51 4.01 4.19 1sq7A1 PHE 229 H -0.15 0.45 0.43 -0.55 8.34 8.51 1sq7A1 PHE 229 HA 0.11 0.15 1.00 -0.75 4.62 5.13 1sq7A1 PHE 229 HB2 0.06 -0.02 0.01 -0.04 3.15 3.16 1sq7A1 PHE 229 HB3 0.11 0.01 -0.04 -0.04 3.06 3.10 1sq7A1 PHE 229 HD2 0.18 0.09 -0.04 -0.04 7.28 7.47 1sq7A1 PHE 229 HE2 0.25 0.01 -0.07 -0.04 7.38 7.53 1sq7A1 PHE 229 HZ 0.16 0.12 0.03 -0.04 7.32 7.59 1sq7A1 LEU 230 H 0.19 0.50 -0.04 -0.55 8.37 8.47 1sq7A1 LEU 230 HA 0.12 0.18 0.72 -0.75 4.35 4.62 1sq7A1 LEU 230 HB2 0.08 0.05 -0.10 -0.04 1.64 1.63 1sq7A1 LEU 230 HB3 0.04 -0.06 0.06 -0.04 1.64 1.64 1sq7A1 LEU 230 HG 0.08 -0.02 -0.23 -0.04 1.64 1.43 1sq7A1 LEU 230 HD13 0.05 0.01 -0.16 -0.04 0.93 0.80 1sq7A1 LEU 230 HD23 0.10 -0.01 -0.11 -0.04 0.89 0.82 1sq7A1 VAL 231 H 0.14 0.74 0.17 -0.55 8.24 8.74 1sq7A1 VAL 231 HA 0.07 0.05 0.47 -0.75 4.13 3.96 1sq7A1 VAL 231 HB 0.13 0.04 0.12 -0.04 2.12 2.37 1sq7A1 VAL 231 HG13 0.10 0.01 -0.22 -0.04 0.97 0.82 1sq7A1 VAL 231 HG23 0.27 0.03 -0.12 -0.04 0.95 1.10 1sq7A1 GLY 232 H 0.02 0.04 0.16 -0.55 8.43 8.11 1sq7A1 GLY 232 HA2 0.03 0.28 0.59 -0.51 4.01 4.40 1sq7A1 GLY 232 HA3 0.02 -0.06 0.42 -0.51 4.01 3.88 1sq7A1 GLY 233 H 0.00 0.12 0.14 -0.55 8.43 8.15 1sq7A1 GLY 233 HA2 -0.01 0.14 0.29 -0.51 4.01 3.93 1sq7A1 GLY 233 HA3 -0.01 0.03 0.33 -0.51 4.01 3.86 1sq7A1 ALA 234 H 0.00 0.07 -0.34 -0.55 8.40 7.59 1sq7A1 ALA 234 HA 0.00 0.04 0.39 -0.75 4.34 4.02 1sq7A1 ALA 234 HB3 0.04 0.01 0.05 -0.04 1.41 1.47 1sq7A1 SER 235 H -0.06 0.54 -0.42 -0.55 8.46 7.97 1sq7A1 SER 235 HA -0.65 0.07 0.46 -0.75 4.49 3.61 1sq7A1 SER 235 HB2 -0.50 -0.01 -0.08 -0.04 3.95 3.32 1sq7A1 SER 235 HB3 -0.36 -0.07 -0.07 -0.04 3.93 3.38 1sq7A1 LEU 236 H -0.10 0.26 -0.33 -0.55 8.37 7.66 1sq7A1 LEU 236 HA -0.42 0.14 0.61 -0.75 4.35 3.92 1sq7A1 LEU 236 HB2 -0.12 0.05 0.04 -0.04 1.64 1.58 1sq7A1 LEU 236 HB3 -0.22 -0.07 0.01 -0.04 1.64 1.32 1sq7A1 LEU 236 HG -0.10 0.01 -0.08 -0.04 1.64 1.43 1sq7A1 LEU 236 HD13 -0.06 0.01 -0.00 -0.04 0.93 0.83 1sq7A1 LEU 236 HD23 -0.37 0.02 -0.07 -0.04 0.89 0.43 1sq7A1 LYS 237 H -0.05 0.11 -0.24 -0.55 8.42 7.69 1sq7A1 LYS 237 HA -0.05 0.20 0.58 -0.75 4.32 4.30 1sq7A1 LYS 237 HB2 0.00 -0.04 0.08 -0.04 1.87 1.87 1sq7A1 LYS 237 HB3 -0.01 -0.01 0.11 -0.04 1.79 1.84 1sq7A1 LYS 237 HG2 -0.03 0.04 -0.02 -0.04 1.46 1.40 1sq7A1 LYS 237 HG3 -0.05 -0.02 -0.11 -0.04 1.46 1.25 1sq7A1 LYS 237 HD2 -0.02 -0.00 -0.04 -0.04 1.69 1.59 1sq7A1 LYS 237 HD3 -0.01 -0.05 -0.01 -0.04 1.68 1.57 1sq7A1 LYS 237 HE2 -0.03 0.03 -0.03 -0.04 2.99 2.92 1sq7A1 LYS 237 HE3 -0.03 0.04 -0.05 -0.04 2.99 2.91 1sq7A1 PRO 238 HA 0.06 0.18 0.46 -0.51 4.44 4.62 1sq7A1 PRO 238 HB2 0.02 0.03 -0.00 -0.04 2.28 2.28 1sq7A1 PRO 238 HB3 0.01 0.10 0.11 -0.04 2.02 2.20 1sq7A1 PRO 238 HG2 0.00 -0.01 0.05 -0.04 2.03 2.03 1sq7A1 PRO 238 HG3 -0.00 0.08 0.07 -0.04 2.03 2.14 1sq7A1 PRO 238 HD2 -0.01 0.04 0.22 -0.04 3.68 3.89 1sq7A1 PRO 238 HD3 -0.02 0.22 0.17 -0.04 3.65 3.98 1sq7A1 GLU 239 H 0.04 0.09 -0.37 -0.55 8.60 7.82 1sq7A1 GLU 239 HA 0.03 0.12 0.57 -0.75 4.29 4.26 1sq7A1 GLU 239 HB2 0.02 -0.04 0.12 -0.04 2.09 2.15 1sq7A1 GLU 239 HB3 0.02 0.04 0.07 -0.04 1.99 2.08 1sq7A1 GLU 239 HG2 0.04 0.06 -0.02 -0.04 2.34 2.37 1sq7A1 GLU 239 HG3 0.06 0.06 -0.29 -0.04 2.34 2.13 1sq7A1 PHE 240 H 0.20 0.50 -0.31 -0.55 8.34 8.19 1sq7A1 PHE 240 HA 0.02 -0.04 0.35 -0.75 4.62 4.19 1sq7A1 PHE 240 HB2 0.04 0.23 0.14 -0.04 3.15 3.52 1sq7A1 PHE 240 HB3 0.04 0.06 -0.07 -0.04 3.06 3.06 1sq7A1 PHE 240 HD2 0.07 -0.02 -0.15 -0.04 7.28 7.14 1sq7A1 PHE 240 HE2 0.06 0.02 -0.18 -0.04 7.38 7.24 1sq7A1 PHE 240 HZ -0.02 0.05 -0.35 -0.04 7.32 6.97 1sq7A1 VAL 241 H 0.07 0.32 -0.42 -0.55 8.24 7.67 1sq7A1 VAL 241 HA -0.11 0.11 0.40 -0.75 4.13 3.78 1sq7A1 VAL 241 HB 0.01 0.05 0.08 -0.04 2.12 2.22 1sq7A1 VAL 241 HG13 -0.02 0.00 -0.18 -0.04 0.97 0.74 1sq7A1 VAL 241 HG23 0.02 0.01 -0.03 -0.04 0.95 0.92 1sq7A1 ASP 242 H 0.00 0.14 -0.18 -0.55 8.40 7.81 1sq7A1 ASP 242 HA 0.00 0.11 0.38 -0.75 4.63 4.36 1sq7A1 ASP 242 HB2 0.01 0.06 0.11 -0.04 2.71 2.85 1sq7A1 ASP 242 HB3 0.01 0.04 -0.02 -0.04 2.70 2.68 1sq7A1 ILE 243 H -0.02 0.29 -0.34 -0.55 8.25 7.63 1sq7A1 ILE 243 HA 0.02 0.01 0.25 -0.75 4.18 3.70 1sq7A1 ILE 243 HB -0.03 0.16 -0.04 -0.04 1.89 1.95 1sq7A1 ILE 243 HG12 -0.07 0.00 -0.43 -0.04 1.49 0.95 1sq7A1 ILE 243 HG13 0.01 0.10 -0.18 -0.04 1.21 1.11 1sq7A1 ILE 243 HG23 -0.07 -0.02 -0.19 -0.04 0.93 0.62 1sq7A1 ILE 243 HD13 0.09 -0.05 -0.30 -0.04 0.88 0.58 1sq7A1 ILE 244 H -0.18 0.41 -0.32 -0.55 8.25 7.61 1sq7A1 ILE 244 HA 0.00 0.01 0.39 -0.75 4.18 3.83 1sq7A1 ILE 244 HB -0.16 0.16 0.14 -0.04 1.89 1.99 1sq7A1 ILE 244 HG12 -0.37 -0.01 -0.04 -0.04 1.49 1.03 1sq7A1 ILE 244 HG13 -0.81 -0.00 -0.02 -0.04 1.21 0.33 1sq7A1 ILE 244 HG23 -0.05 -0.03 -0.11 -0.04 0.93 0.70 1sq7A1 ILE 244 HD13 -0.49 -0.02 -0.14 -0.04 0.88 0.20 1sq7A1 ASN 245 H 0.02 0.37 -0.40 -0.55 8.53 7.98 1sq7A1 ASN 245 HA 0.13 0.04 0.66 -0.75 4.76 4.83 1sq7A1 ASN 245 HB2 0.03 0.06 0.15 -0.04 2.88 3.08 1sq7A1 ASN 245 HB3 0.07 -0.11 0.18 -0.04 2.79 2.89 1sq7A1 ASN 245 HD21 -0.02 0.22 0.05 -0.04 7.03 7.23 1sq7A1 ASN 245 HD22 -0.00 -0.09 -0.05 -0.04 7.74 7.55 1sq7A1 ALA 246 H 0.17 0.36 -0.62 -0.55 8.40 7.77 1sq7A1 ALA 246 HA 0.06 0.07 0.27 -0.75 4.34 3.99 1sq7A1 ALA 246 HB3 0.31 0.01 -0.06 -0.04 1.41 1.63 1sq7A1 LYS 247 H -0.28 0.07 -0.24 -0.55 8.42 7.42 1sq7A1 LYS 247 HA -0.27 0.17 0.58 -0.75 4.32 4.05 1sq7A1 LYS 247 HB2 -0.72 -0.04 -0.04 -0.04 1.87 1.03 1sq7A1 LYS 247 HB3 -0.55 0.01 0.05 -0.04 1.79 1.27 1sq7A1 LYS 247 HG2 -0.50 0.04 -0.14 -0.04 1.46 0.81 1sq7A1 LYS 247 HG3 -1.34 -0.05 -0.06 -0.04 1.46 -0.03 1sq7A1 LYS 247 HD2 -0.66 -0.00 -0.02 -0.04 1.69 0.96 1sq7A1 LYS 247 HD3 -0.39 -0.04 -0.01 -0.04 1.68 1.20 1sq7A1 LYS 247 HE2 -0.28 0.10 -0.05 -0.04 2.99 2.72 1sq7A1 LYS 247 HE3 -0.16 0.05 0.02 -0.04 2.99 2.86 1sq7A1 HIS 248 H -0.06 0.25 -0.52 -0.55 8.41 7.54 1sq7A1 HIS 248 HA -0.05 0.23 0.68 -0.75 4.63 4.74 1sq7A1 HIS 248 HB2 -0.04 0.04 0.02 -0.04 3.26 3.24 1sq7A1 HIS 248 HB3 -0.03 0.00 0.01 -0.04 3.20 3.14 1sq7A1 HIS 248 HD2 -0.07 -0.02 -0.08 -0.04 6.97 6.76 1sq7A1 HIS 248 HE1 -0.05 0.03 -0.06 -0.04 7.75 7.62