============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. HIS 1 0.900 -4.762 56.414 9.351 -99.200 -91.000 HIS 2 0.900 -10.829 57.678 3.661 -99.200 -91.000 HIS 3 0.900 -6.453 55.175 -0.066 -99.200 -91.000 TYR 14 0.840 4.911 52.883 12.073 -99.200 -91.000 HIS 26 0.900 33.029 63.604 -2.559 -99.200 -91.000 PHE 31 1.000 21.332 57.274 1.937 -99.200 -91.000 PHE 33 1.000 15.859 54.111 4.308 -99.200 -91.000 HIS 40 0.900 1.621 47.781 4.347 -99.200 -91.000 HIS 49 0.900 8.233 67.734 8.902 -99.200 -91.000 TYR 51 0.840 10.400 65.262 12.884 -99.200 -91.000 TYR 65 0.840 16.556 63.524 6.819 -99.200 -91.000 PHE 76 1.000 9.380 52.872 -4.521 -99.200 -91.000 TYR 84 0.840 25.417 69.289 5.413 -99.200 -91.000 PHE 85 1.000 31.086 62.472 2.578 -99.200 -91.000 HIS 89 0.900 32.886 74.762 6.333 -99.200 -91.000 PHE 92 1.000 29.707 74.180 10.358 -99.200 -91.000 TYR 101 0.840 23.081 55.351 11.917 -99.200 -91.000 PHE 113 1.000 11.917 56.221 7.053 -99.200 -91.000 TYR 122 0.840 -2.102 72.149 -2.761 -99.200 -91.000 PHE 128 1.000 -1.222 75.713 0.108 -99.200 -91.000 HIS 172 0.900 -7.447 75.444 -13.576 -99.200 -91.000 TYR 176 0.840 4.557 82.934 -9.686 -99.200 -91.000 PHE 179 1.000 17.268 74.757 -4.794 -99.200 -91.000 HIS 200 0.900 3.771 69.732 -15.932 -99.200 -91.000 PHE 204 1.000 8.795 74.769 -11.123 -99.200 -91.000 TRP 207 1.040 16.219 84.083 -11.158 -99.200 -91.000 TRP6 207 1.020 16.253 84.206 -13.527 -99.200 -91.000 TYR 208 0.840 18.208 77.028 -10.698 -99.200 -91.000 TRP 217 1.040 24.509 82.240 -11.834 -99.200 -91.000 TRP6 217 1.020 23.748 80.008 -11.597 -99.200 -91.000 TYR 219 0.840 19.137 80.458 -14.036 -99.200 -91.000 PHE 223 1.000 24.377 86.439 2.284 -99.200 -91.000 HIS 232 0.900 13.592 86.255 -10.550 -99.200 -91.000 PHE 253 1.000 19.878 87.341 11.464 -99.200 -91.000 HIS 264 0.900 5.255 88.840 -0.558 -99.200 -91.000 PHE 270 1.000 3.885 76.295 7.560 -99.200 -91.000 PHE 272 1.000 6.866 73.456 3.851 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i7pA1 HIS 29 HA -0.18 -0.14 0.23 -0.75 4.63 3.79 1i7pA1 HIS 29 HB2 -0.04 -0.01 0.05 -0.04 3.26 3.22 1i7pA1 HIS 29 HB3 -0.04 0.04 -0.07 -0.04 3.20 3.08 1i7pA1 HIS 29 HD2 -0.01 -0.05 0.05 -0.04 6.97 6.91 1i7pA1 HIS 29 HE1 -0.02 0.02 0.06 -0.04 7.75 7.77 1i7pA1 HIS 30 H -0.12 0.04 0.09 -0.55 8.41 7.87 1i7pA1 HIS 30 HA -0.13 0.15 0.57 -0.75 4.63 4.47 1i7pA1 HIS 30 HB2 -0.35 -0.06 0.11 -0.04 3.26 2.92 1i7pA1 HIS 30 HB3 -0.50 -0.01 -0.00 -0.04 3.20 2.64 1i7pA1 HIS 30 HD2 -0.08 0.05 -0.07 -0.04 6.97 6.83 1i7pA1 HIS 30 HE1 -0.03 -0.00 -0.01 -0.04 7.75 7.66 1i7pA1 HIS 31 H -0.01 0.01 -0.00 -0.55 8.41 7.86 1i7pA1 HIS 31 HA -0.00 0.25 0.87 -0.75 4.63 4.99 1i7pA1 HIS 31 HB2 -0.03 -0.04 -0.06 -0.04 3.26 3.09 1i7pA1 HIS 31 HB3 -0.05 0.02 -0.01 -0.04 3.20 3.12 1i7pA1 HIS 31 HD2 -0.02 0.04 -0.06 -0.04 6.97 6.89 1i7pA1 HIS 31 HE1 0.01 0.01 -0.05 -0.04 7.75 7.67 1i7pA1 MET 32 H 0.03 0.16 0.06 -0.55 8.47 8.17 1i7pA1 MET 32 HA -0.09 0.15 0.53 -0.75 4.52 4.35 1i7pA1 MET 32 HB2 -0.12 0.01 0.08 -0.04 2.15 2.07 1i7pA1 MET 32 HB3 -0.20 0.03 0.19 -0.04 2.03 2.00 1i7pA1 MET 32 HG2 -1.08 -0.07 -0.11 -0.04 2.63 1.33 1i7pA1 MET 32 HG3 -0.33 0.08 -0.04 -0.04 2.56 2.22 1i7pA1 MET 32 HE3 -0.20 -0.01 -0.16 -0.04 2.10 1.68 1i7pA1 ILE 33 H -0.09 0.34 0.10 -0.55 8.25 8.05 1i7pA1 ILE 33 HA -0.07 0.17 0.69 -0.75 4.18 4.22 1i7pA1 ILE 33 HB -0.14 0.04 -0.15 -0.04 1.89 1.59 1i7pA1 ILE 33 HG12 -0.26 0.08 -0.04 -0.04 1.49 1.23 1i7pA1 ILE 33 HG13 -0.23 -0.03 -0.58 -0.04 1.21 0.33 1i7pA1 ILE 33 HG23 -0.08 -0.00 -0.27 -0.04 0.93 0.54 1i7pA1 ILE 33 HD13 -0.75 0.03 -0.13 -0.04 0.88 -0.01 1i7pA1 THR 34 H -0.11 0.36 0.17 -0.55 8.28 8.16 1i7pA1 THR 34 HA -0.13 0.09 0.68 -0.75 4.39 4.27 1i7pA1 THR 34 HB -0.20 0.05 0.20 -0.04 4.32 4.33 1i7pA1 THR 34 HG23 -0.41 -0.01 -0.10 -0.04 1.22 0.66 1i7pA1 LEU 35 H -0.19 0.49 0.14 -0.55 8.37 8.26 1i7pA1 LEU 35 HA -0.31 0.07 0.47 -0.75 4.35 3.83 1i7pA1 LEU 35 HB2 -0.07 0.12 0.09 -0.04 1.64 1.74 1i7pA1 LEU 35 HB3 0.02 0.18 -0.21 -0.04 1.64 1.59 1i7pA1 LEU 35 HG -0.11 0.03 -0.07 -0.04 1.64 1.45 1i7pA1 LEU 35 HD13 0.02 -0.03 -0.32 -0.04 0.93 0.56 1i7pA1 LEU 35 HD23 0.01 -0.02 -0.26 -0.04 0.89 0.58 1i7pA1 GLU 36 H -0.08 0.43 0.00 -0.55 8.60 8.40 1i7pA1 GLU 36 HA -0.03 0.07 0.34 -0.75 4.29 3.91 1i7pA1 GLU 36 HB2 0.20 -0.02 0.10 -0.04 2.09 2.33 1i7pA1 GLU 36 HB3 0.17 -0.03 -0.00 -0.04 1.99 2.09 1i7pA1 GLU 36 HG2 0.05 -0.02 -0.04 -0.04 2.34 2.29 1i7pA1 GLU 36 HG3 -0.03 0.12 -0.17 -0.04 2.34 2.23 1i7pA1 ASN 37 H 0.30 0.18 -0.06 -0.55 8.53 8.40 1i7pA1 ASN 37 HA 0.13 0.23 0.82 -0.75 4.76 5.18 1i7pA1 ASN 37 HB2 0.10 0.08 -0.13 -0.04 2.88 2.90 1i7pA1 ASN 37 HB3 0.12 -0.04 0.07 -0.04 2.79 2.90 1i7pA1 ASN 37 HD21 0.02 -0.01 -0.05 -0.04 7.03 6.95 1i7pA1 ASN 37 HD22 0.03 0.03 -0.04 -0.04 7.74 7.71 1i7pA1 PRO 38 HA 0.12 0.21 0.56 -0.51 4.44 4.82 1i7pA1 PRO 38 HB2 0.05 -0.05 -0.01 -0.04 2.28 2.24 1i7pA1 PRO 38 HB3 0.07 0.20 -0.05 -0.04 2.02 2.19 1i7pA1 PRO 38 HG2 0.04 -0.06 0.05 -0.04 2.03 2.02 1i7pA1 PRO 38 HG3 0.05 0.06 0.07 -0.04 2.03 2.17 1i7pA1 PRO 38 HD2 0.07 0.05 0.26 -0.04 3.68 4.02 1i7pA1 PRO 38 HD3 0.10 0.26 0.14 -0.04 3.65 4.10 1i7pA1 ASP 39 H 0.04 0.06 -0.35 -0.55 8.40 7.60 1i7pA1 ASP 39 HA 0.00 0.15 0.60 -0.75 4.63 4.63 1i7pA1 ASP 39 HB2 0.00 -0.00 -0.02 -0.04 2.71 2.64 1i7pA1 ASP 39 HB3 -0.01 -0.02 0.11 -0.04 2.70 2.74 1i7pA1 ILE 40 H 0.01 0.39 -0.32 -0.55 8.25 7.78 1i7pA1 ILE 40 HA -0.13 0.11 0.88 -0.75 4.18 4.28 1i7pA1 ILE 40 HB -0.19 0.13 0.11 -0.04 1.89 1.89 1i7pA1 ILE 40 HG12 -0.10 0.02 -0.05 -0.04 1.49 1.32 1i7pA1 ILE 40 HG13 -0.03 -0.13 -0.20 -0.04 1.21 0.81 1i7pA1 ILE 40 HG23 -0.68 -0.01 -0.16 -0.04 0.93 0.03 1i7pA1 ILE 40 HD13 -0.01 -0.00 -0.02 -0.04 0.88 0.81 1i7pA1 LYS 41 H -0.20 0.11 0.15 -0.55 8.42 7.93 1i7pA1 LYS 41 HA -0.05 0.30 0.87 -0.75 4.32 4.69 1i7pA1 LYS 41 HB2 -0.08 -0.04 0.11 -0.04 1.87 1.82 1i7pA1 LYS 41 HB3 -0.03 -0.05 -0.08 -0.04 1.79 1.59 1i7pA1 LYS 41 HG2 -0.03 -0.06 -0.10 -0.04 1.46 1.23 1i7pA1 LYS 41 HG3 -0.00 0.04 -0.17 -0.04 1.46 1.29 1i7pA1 LYS 41 HD2 -0.03 -0.02 -0.19 -0.04 1.69 1.41 1i7pA1 LYS 41 HD3 -0.04 0.08 -0.56 -0.04 1.68 1.12 1i7pA1 LYS 41 HE2 -0.05 0.12 -0.11 -0.04 2.99 2.92 1i7pA1 LYS 41 HE3 -0.07 -0.06 -0.00 -0.04 2.99 2.81 1i7pA1 TYR 42 H 0.19 0.77 0.34 -0.55 8.29 9.03 1i7pA1 TYR 42 HA 0.02 0.23 1.00 -0.75 4.56 5.05 1i7pA1 TYR 42 HB2 0.03 -0.05 0.12 -0.04 3.06 3.11 1i7pA1 TYR 42 HB3 -0.02 0.03 -0.04 -0.04 2.98 2.91 1i7pA1 TYR 42 HD2 0.02 0.04 -0.02 -0.04 7.15 7.16 1i7pA1 TYR 42 HE2 0.02 0.03 0.04 -0.04 6.85 6.90 1i7pA1 PRO 43 HA 0.10 0.12 0.35 -0.51 4.44 4.49 1i7pA1 PRO 43 HB2 0.05 0.02 0.04 -0.04 2.28 2.36 1i7pA1 PRO 43 HB3 0.05 -0.03 -0.07 -0.04 2.02 1.94 1i7pA1 PRO 43 HG2 0.03 0.03 0.05 -0.04 2.03 2.09 1i7pA1 PRO 43 HG3 0.02 -0.00 -0.05 -0.04 2.03 1.96 1i7pA1 PRO 43 HD2 0.07 0.10 0.20 -0.04 3.68 4.00 1i7pA1 PRO 43 HD3 0.01 0.31 0.21 -0.04 3.65 4.14 1i7pA1 LEU 44 H 0.11 0.57 0.37 -0.55 8.37 8.87 1i7pA1 LEU 44 HA 0.02 0.20 0.90 -0.75 4.35 4.71 1i7pA1 LEU 44 HB2 -0.26 -0.07 0.06 -0.04 1.64 1.33 1i7pA1 LEU 44 HB3 -0.10 0.14 -0.01 -0.04 1.64 1.63 1i7pA1 LEU 44 HG -0.19 0.12 -0.11 -0.04 1.64 1.42 1i7pA1 LEU 44 HD13 -1.05 -0.02 -0.14 -0.04 0.93 -0.32 1i7pA1 LEU 44 HD23 -0.11 0.08 -0.21 -0.04 0.89 0.61 1i7pA1 ARG 45 H 0.08 0.22 0.13 -0.55 8.46 8.34 1i7pA1 ARG 45 HA 0.16 0.25 0.63 -0.75 4.34 4.63 1i7pA1 ARG 45 HB2 0.06 0.02 0.00 -0.04 1.90 1.94 1i7pA1 ARG 45 HB3 0.06 -0.06 0.10 -0.04 1.80 1.87 1i7pA1 ARG 45 HG2 0.05 0.02 -0.34 -0.04 1.67 1.35 1i7pA1 ARG 45 HG3 0.06 0.18 -0.11 -0.04 1.67 1.76 1i7pA1 ARG 45 HD2 0.02 -0.02 0.01 -0.04 3.22 3.20 1i7pA1 ARG 45 HD3 0.03 0.00 -0.01 -0.04 3.22 3.20 1i7pA1 LEU 46 H 0.16 0.70 0.26 -0.55 8.37 8.95 1i7pA1 LEU 46 HA -0.34 0.08 0.56 -0.75 4.35 3.90 1i7pA1 LEU 46 HB2 0.02 0.03 0.04 -0.04 1.64 1.69 1i7pA1 LEU 46 HB3 0.01 -0.03 0.19 -0.04 1.64 1.78 1i7pA1 LEU 46 HG -0.11 -0.08 -0.30 -0.04 1.64 1.11 1i7pA1 LEU 46 HD13 -0.46 0.05 -0.02 -0.04 0.93 0.46 1i7pA1 LEU 46 HD23 0.02 0.01 -0.31 -0.04 0.89 0.56 1i7pA1 ILE 47 H -0.15 0.62 0.49 -0.55 8.25 8.67 1i7pA1 ILE 47 HA -0.04 0.16 1.06 -0.75 4.18 4.61 1i7pA1 ILE 47 HB -0.03 -0.03 0.07 -0.04 1.89 1.86 1i7pA1 ILE 47 HG12 0.00 0.01 -0.15 -0.04 1.49 1.31 1i7pA1 ILE 47 HG13 -0.04 0.09 -0.11 -0.04 1.21 1.12 1i7pA1 ILE 47 HG23 0.01 0.04 -0.14 -0.04 0.93 0.80 1i7pA1 ILE 47 HD13 -0.09 0.00 -0.34 -0.04 0.88 0.41 1i7pA1 ASP 48 H -0.15 0.39 0.32 -0.55 8.40 8.41 1i7pA1 ASP 48 HA -0.08 0.14 0.51 -0.75 4.63 4.45 1i7pA1 ASP 48 HB2 -0.11 0.06 -0.22 -0.04 2.71 2.40 1i7pA1 ASP 48 HB3 -0.13 -0.08 -0.07 -0.04 2.70 2.38 1i7pA1 LYS 49 H -0.09 0.32 0.20 -0.55 8.42 8.29 1i7pA1 LYS 49 HA -0.20 0.27 0.89 -0.75 4.32 4.52 1i7pA1 LYS 49 HB2 -0.03 0.05 -0.17 -0.04 1.87 1.68 1i7pA1 LYS 49 HB3 -0.07 -0.03 -0.01 -0.04 1.79 1.64 1i7pA1 LYS 49 HG2 -0.20 -0.05 -0.23 -0.04 1.46 0.94 1i7pA1 LYS 49 HG3 -0.49 0.01 0.02 -0.04 1.46 0.96 1i7pA1 LYS 49 HD2 0.17 0.06 -0.09 -0.04 1.69 1.80 1i7pA1 LYS 49 HD3 0.00 -0.03 -0.08 -0.04 1.68 1.53 1i7pA1 LYS 49 HE2 -0.04 -0.07 -0.08 -0.04 2.99 2.76 1i7pA1 LYS 49 HE3 -0.05 -0.07 -0.09 -0.04 2.99 2.75 1i7pA1 GLU 50 H -0.27 0.52 0.37 -0.55 8.60 8.67 1i7pA1 GLU 50 HA -0.11 0.19 0.93 -0.75 4.29 4.55 1i7pA1 GLU 50 HB2 -0.10 0.04 -0.10 -0.04 2.09 1.88 1i7pA1 GLU 50 HB3 -0.13 -0.09 0.09 -0.04 1.99 1.81 1i7pA1 GLU 50 HG2 -0.08 0.04 -0.43 -0.04 2.34 1.83 1i7pA1 GLU 50 HG3 -0.07 0.04 -0.00 -0.04 2.34 2.26 1i7pA1 ILE 51 H -0.08 0.20 0.11 -0.55 8.25 7.93 1i7pA1 ILE 51 HA -0.11 0.18 0.90 -0.75 4.18 4.40 1i7pA1 ILE 51 HB -0.05 -0.02 0.18 -0.04 1.89 1.96 1i7pA1 ILE 51 HG12 -0.04 0.03 -0.00 -0.04 1.49 1.44 1i7pA1 ILE 51 HG13 -0.08 0.04 -0.08 -0.04 1.21 1.05 1i7pA1 ILE 51 HG23 -0.03 0.02 -0.14 -0.04 0.93 0.74 1i7pA1 ILE 51 HD13 -0.06 -0.02 -0.02 -0.04 0.88 0.74 1i7pA1 LEU 52 H -0.08 0.42 0.25 -0.55 8.37 8.41 1i7pA1 LEU 52 HA -0.03 0.09 0.55 -0.75 4.35 4.20 1i7pA1 LEU 52 HB2 -0.04 -0.06 -0.12 -0.04 1.64 1.38 1i7pA1 LEU 52 HB3 -0.02 -0.04 -0.03 -0.04 1.64 1.50 1i7pA1 LEU 52 HG -0.10 0.05 -0.17 -0.04 1.64 1.38 1i7pA1 LEU 52 HD13 -0.04 -0.01 -0.20 -0.04 0.93 0.64 1i7pA1 LEU 52 HD23 -0.05 -0.00 -0.24 -0.04 0.89 0.55 1i7pA1 SER 53 H -0.02 0.48 0.22 -0.55 8.46 8.59 1i7pA1 SER 53 HA 0.02 0.19 0.49 -0.75 4.49 4.44 1i7pA1 SER 53 HB2 0.04 -0.03 0.18 -0.04 3.95 4.10 1i7pA1 SER 53 HB3 0.01 0.13 -0.14 -0.04 3.93 3.89 1i7pA1 HIS 54 H 0.14 0.16 0.14 -0.55 8.41 8.30 1i7pA1 HIS 54 HA 0.04 0.12 0.36 -0.75 4.63 4.40 1i7pA1 HIS 54 HB2 0.02 0.02 0.15 -0.04 3.26 3.41 1i7pA1 HIS 54 HB3 0.04 -0.06 0.12 -0.04 3.20 3.27 1i7pA1 HIS 54 HD2 -0.03 0.01 0.04 -0.04 6.97 6.95 1i7pA1 HIS 54 HE1 -0.15 0.01 -0.04 -0.04 7.75 7.53 1i7pA1 ASP 55 H 0.12 -0.00 -0.22 -0.55 8.40 7.75 1i7pA1 ASP 55 HA 0.07 0.33 1.05 -0.75 4.63 5.33 1i7pA1 ASP 55 HB2 -0.01 0.16 0.27 -0.04 2.71 3.09 1i7pA1 ASP 55 HB3 0.35 0.01 -0.04 -0.04 2.70 2.98 1i7pA1 THR 56 H -0.01 0.32 -0.11 -0.55 8.28 7.94 1i7pA1 THR 56 HA -0.06 0.32 1.11 -0.75 4.39 5.00 1i7pA1 THR 56 HB -0.03 0.04 0.03 -0.04 4.32 4.32 1i7pA1 THR 56 HG23 -0.02 -0.02 -0.20 -0.04 1.22 0.94 1i7pA1 ARG 57 H -0.08 0.53 0.38 -0.55 8.46 8.73 1i7pA1 ARG 57 HA -0.21 0.19 1.13 -0.75 4.34 4.70 1i7pA1 ARG 57 HB2 -0.53 -0.06 -0.08 -0.04 1.90 1.18 1i7pA1 ARG 57 HB3 -0.82 0.08 0.04 -0.04 1.80 1.06 1i7pA1 ARG 57 HG2 -0.11 -0.17 -0.56 -0.04 1.67 0.78 1i7pA1 ARG 57 HG3 -0.07 0.01 -0.17 -0.04 1.67 1.41 1i7pA1 ARG 57 HD2 -0.26 0.02 -0.08 -0.04 3.22 2.86 1i7pA1 ARG 57 HD3 -0.15 0.05 0.02 -0.04 3.22 3.10 1i7pA1 ARG 58 H -0.35 0.48 0.38 -0.55 8.46 8.41 1i7pA1 ARG 58 HA -0.10 0.29 1.02 -0.75 4.34 4.80 1i7pA1 ARG 58 HB2 -0.08 -0.02 -0.00 -0.04 1.90 1.76 1i7pA1 ARG 58 HB3 -0.13 -0.07 0.13 -0.04 1.80 1.68 1i7pA1 ARG 58 HG2 -0.06 -0.01 -0.34 -0.04 1.67 1.22 1i7pA1 ARG 58 HG3 0.00 0.03 -0.11 -0.04 1.67 1.55 1i7pA1 ARG 58 HD2 -0.01 -0.00 -0.15 -0.04 3.22 3.02 1i7pA1 ARG 58 HD3 -0.02 -0.01 -0.11 -0.04 3.22 3.05 1i7pA1 PHE 59 H 0.10 0.67 0.30 -0.55 8.34 8.85 1i7pA1 PHE 59 HA -0.16 0.22 0.98 -0.75 4.62 4.90 1i7pA1 PHE 59 HB2 0.11 -0.06 0.10 -0.04 3.15 3.26 1i7pA1 PHE 59 HB3 -0.29 0.07 -0.05 -0.04 3.06 2.75 1i7pA1 PHE 59 HD2 -0.07 0.02 -0.11 -0.04 7.28 7.08 1i7pA1 PHE 59 HE2 -0.04 0.05 -0.19 -0.04 7.38 7.16 1i7pA1 PHE 59 HZ -0.04 0.00 -0.29 -0.04 7.32 6.95 1i7pA1 ARG 60 H -0.17 0.66 0.27 -0.55 8.46 8.67 1i7pA1 ARG 60 HA 0.08 0.31 1.15 -0.75 4.34 5.12 1i7pA1 ARG 60 HB2 -0.08 -0.05 -0.13 -0.04 1.90 1.60 1i7pA1 ARG 60 HB3 -0.12 -0.07 0.06 -0.04 1.80 1.63 1i7pA1 ARG 60 HG2 -0.02 0.00 -0.35 -0.04 1.67 1.25 1i7pA1 ARG 60 HG3 0.11 0.04 -0.14 -0.04 1.67 1.65 1i7pA1 ARG 60 HD2 -0.28 -0.02 -0.16 -0.04 3.22 2.73 1i7pA1 ARG 60 HD3 -0.55 0.05 -0.18 -0.04 3.22 2.50 1i7pA1 PHE 61 H 0.29 0.57 0.33 -0.55 8.34 8.98 1i7pA1 PHE 61 HA 0.04 0.21 1.02 -0.75 4.62 5.13 1i7pA1 PHE 61 HB2 -0.11 -0.05 -0.02 -0.04 3.15 2.93 1i7pA1 PHE 61 HB3 -0.06 0.08 -0.18 -0.04 3.06 2.87 1i7pA1 PHE 61 HD2 0.16 0.08 -0.35 -0.04 7.28 7.12 1i7pA1 PHE 61 HE2 0.12 -0.01 -0.16 -0.04 7.38 7.29 1i7pA1 PHE 61 HZ -0.13 -0.02 -0.14 -0.04 7.32 6.99 1i7pA1 ALA 62 H 0.11 0.52 0.27 -0.55 8.40 8.76 1i7pA1 ALA 62 HA 0.09 0.19 0.76 -0.75 4.34 4.63 1i7pA1 ALA 62 HB3 0.04 -0.01 0.10 -0.04 1.41 1.49 1i7pA1 LEU 63 H 0.01 0.58 0.08 -0.55 8.37 8.49 1i7pA1 LEU 63 HA -0.13 0.12 0.50 -0.75 4.35 4.09 1i7pA1 LEU 63 HB2 -0.04 0.04 -0.11 -0.04 1.64 1.50 1i7pA1 LEU 63 HB3 -0.11 0.02 -0.05 -0.04 1.64 1.45 1i7pA1 LEU 63 HG -0.05 -0.03 -0.65 -0.04 1.64 0.86 1i7pA1 LEU 63 HD13 -0.09 0.02 -0.46 -0.04 0.93 0.35 1i7pA1 LEU 63 HD23 -0.16 0.01 -0.33 -0.04 0.89 0.37 1i7pA1 PRO 64 HA -0.15 0.09 0.39 -0.51 4.44 4.26 1i7pA1 PRO 64 HB2 -1.07 -0.01 0.02 -0.04 2.28 1.18 1i7pA1 PRO 64 HB3 -0.26 0.02 0.09 -0.04 2.02 1.83 1i7pA1 PRO 64 HG2 -0.28 0.09 0.07 -0.04 2.03 1.87 1i7pA1 PRO 64 HG3 -0.16 0.07 0.04 -0.04 2.03 1.94 1i7pA1 PRO 64 HD2 -0.37 0.08 0.10 -0.04 3.68 3.45 1i7pA1 PRO 64 HD3 -0.22 0.11 0.11 -0.04 3.65 3.61 1i7pA1 SER 65 H -0.22 0.16 -0.26 -0.55 8.46 7.60 1i7pA1 SER 65 HA -0.00 0.23 0.62 -0.75 4.49 4.58 1i7pA1 SER 65 HB2 0.09 0.05 0.12 -0.04 3.95 4.18 1i7pA1 SER 65 HB3 0.11 0.06 -0.26 -0.04 3.93 3.80 1i7pA1 PRO 66 HA 0.05 0.12 0.50 -0.51 4.44 4.60 1i7pA1 PRO 66 HB2 0.04 0.01 0.01 -0.04 2.28 2.29 1i7pA1 PRO 66 HB3 0.04 0.05 0.11 -0.04 2.02 2.18 1i7pA1 PRO 66 HG2 0.03 0.03 0.07 -0.04 2.03 2.12 1i7pA1 PRO 66 HG3 0.03 0.07 0.06 -0.04 2.03 2.15 1i7pA1 PRO 66 HD2 0.04 0.08 0.20 -0.04 3.68 3.96 1i7pA1 PRO 66 HD3 0.03 0.18 0.17 -0.04 3.65 3.99 1i7pA1 GLN 67 H 0.09 0.00 -0.48 -0.55 8.47 7.54 1i7pA1 GLN 67 HA 0.01 0.20 0.67 -0.75 4.36 4.48 1i7pA1 GLN 67 HB2 0.03 -0.02 -0.03 -0.04 2.15 2.09 1i7pA1 GLN 67 HB3 -0.02 0.02 0.08 -0.04 2.02 2.06 1i7pA1 GLN 67 HG2 0.01 0.01 -0.02 -0.04 2.40 2.35 1i7pA1 GLN 67 HG3 0.01 0.05 -0.10 -0.04 2.39 2.32 1i7pA1 GLN 67 HE21 0.03 0.01 -0.02 -0.04 6.97 6.94 1i7pA1 GLN 67 HE22 0.02 0.04 -0.08 -0.04 7.69 7.62 1i7pA1 HIS 68 H 0.18 0.24 -0.23 -0.55 8.41 8.05 1i7pA1 HIS 68 HA -0.05 0.25 0.57 -0.75 4.63 4.64 1i7pA1 HIS 68 HB2 -0.06 -0.05 0.05 -0.04 3.26 3.16 1i7pA1 HIS 68 HB3 -0.09 0.11 -0.06 -0.04 3.20 3.12 1i7pA1 HIS 68 HD2 -0.09 0.14 -0.42 -0.04 6.97 6.56 1i7pA1 HIS 68 HE1 -0.01 -0.01 -0.12 -0.04 7.75 7.57 1i7pA1 ILE 69 H -0.04 0.49 0.30 -0.55 8.25 8.46 1i7pA1 ILE 69 HA -0.10 0.31 0.80 -0.75 4.18 4.44 1i7pA1 ILE 69 HB -0.11 -0.12 0.16 -0.04 1.89 1.78 1i7pA1 ILE 69 HG12 -0.07 0.14 -0.15 -0.04 1.49 1.36 1i7pA1 ILE 69 HG13 -0.07 -0.15 -0.40 -0.04 1.21 0.55 1i7pA1 ILE 69 HG23 -0.12 0.07 -0.16 -0.04 0.93 0.69 1i7pA1 ILE 69 HD13 -0.09 -0.02 -0.08 -0.04 0.88 0.64 1i7pA1 LEU 70 H -0.11 0.23 0.08 -0.55 8.37 8.03 1i7pA1 LEU 70 HA -0.11 0.08 0.44 -0.75 4.35 4.00 1i7pA1 LEU 70 HB2 -0.09 0.07 0.00 -0.04 1.64 1.58 1i7pA1 LEU 70 HB3 -0.07 -0.09 0.03 -0.04 1.64 1.47 1i7pA1 LEU 70 HG -0.04 0.04 -0.40 -0.04 1.64 1.20 1i7pA1 LEU 70 HD13 -0.10 -0.00 -0.10 -0.04 0.93 0.68 1i7pA1 LEU 70 HD23 0.02 0.00 -0.11 -0.04 0.89 0.76 1i7pA1 GLY 71 H -0.07 0.04 -0.03 -0.55 8.43 7.82 1i7pA1 GLY 71 HA2 -0.06 0.02 0.20 -0.51 4.01 3.66 1i7pA1 GLY 71 HA3 -0.10 0.16 0.64 -0.51 4.01 4.19 1i7pA1 LEU 72 H -0.03 -0.00 -0.01 -0.55 8.37 7.78 1i7pA1 LEU 72 HA -0.01 0.29 0.87 -0.75 4.35 4.75 1i7pA1 LEU 72 HB2 0.00 -0.03 -0.19 -0.04 1.64 1.38 1i7pA1 LEU 72 HB3 -0.01 -0.11 0.06 -0.04 1.64 1.55 1i7pA1 LEU 72 HG 0.01 0.19 -0.27 -0.04 1.64 1.53 1i7pA1 LEU 72 HD13 0.01 -0.01 -0.27 -0.04 0.93 0.62 1i7pA1 LEU 72 HD23 0.03 0.00 -0.03 -0.04 0.89 0.85 1i7pA1 PRO 73 HA 0.01 -0.00 0.41 -0.51 4.44 4.35 1i7pA1 PRO 73 HB2 0.02 0.05 -0.05 -0.04 2.28 2.26 1i7pA1 PRO 73 HB3 0.01 0.05 0.05 -0.04 2.02 2.09 1i7pA1 PRO 73 HG2 0.02 0.09 0.01 -0.04 2.03 2.10 1i7pA1 PRO 73 HG3 0.01 0.01 -0.02 -0.04 2.03 1.99 1i7pA1 PRO 73 HD2 0.01 0.07 0.15 -0.04 3.68 3.87 1i7pA1 PRO 73 HD3 -0.00 0.33 0.05 -0.04 3.65 3.99 1i7pA1 ILE 74 H 0.02 0.12 0.21 -0.55 8.25 8.05 1i7pA1 ILE 74 HA 0.04 0.08 0.49 -0.75 4.18 4.04 1i7pA1 ILE 74 HB 0.10 0.10 0.22 -0.04 1.89 2.27 1i7pA1 ILE 74 HG12 0.02 -0.04 0.17 -0.04 1.49 1.60 1i7pA1 ILE 74 HG13 0.06 0.02 0.08 -0.04 1.21 1.33 1i7pA1 ILE 74 HG23 0.08 0.01 -0.07 -0.04 0.93 0.91 1i7pA1 ILE 74 HD13 0.01 0.03 0.04 -0.04 0.88 0.91 1i7pA1 GLY 75 H 0.08 0.17 0.19 -0.55 8.43 8.32 1i7pA1 GLY 75 HA2 0.32 -0.05 0.33 -0.51 4.01 4.10 1i7pA1 GLY 75 HA3 0.20 0.15 0.73 -0.51 4.01 4.58 1i7pA1 GLN 76 H 0.08 0.38 -0.12 -0.55 8.47 8.26 1i7pA1 GLN 76 HA 0.13 0.19 0.96 -0.75 4.36 4.89 1i7pA1 GLN 76 HB2 0.02 0.07 0.01 -0.04 2.15 2.21 1i7pA1 GLN 76 HB3 -0.05 -0.12 0.12 -0.04 2.02 1.93 1i7pA1 GLN 76 HG2 0.05 0.02 -0.34 -0.04 2.40 2.09 1i7pA1 GLN 76 HG3 0.05 0.04 -0.30 -0.04 2.39 2.14 1i7pA1 GLN 76 HE21 0.02 -0.01 -0.18 -0.04 6.97 6.76 1i7pA1 GLN 76 HE22 0.03 0.22 -0.22 -0.04 7.69 7.67 1i7pA1 HIS 77 H -0.40 0.56 0.43 -0.55 8.41 8.46 1i7pA1 HIS 77 HA -0.03 0.16 0.93 -0.75 4.63 4.93 1i7pA1 HIS 77 HB2 -0.16 0.12 0.12 -0.04 3.26 3.30 1i7pA1 HIS 77 HB3 -0.09 -0.04 -0.10 -0.04 3.20 2.92 1i7pA1 HIS 77 HD2 -0.85 0.16 -0.19 -0.04 6.97 6.05 1i7pA1 HIS 77 HE1 0.13 -0.11 -0.04 -0.04 7.75 7.69 1i7pA1 ILE 78 H 0.06 0.49 0.41 -0.55 8.25 8.66 1i7pA1 ILE 78 HA 0.04 0.24 1.09 -0.75 4.18 4.80 1i7pA1 ILE 78 HB 0.15 0.07 0.24 -0.04 1.89 2.30 1i7pA1 ILE 78 HG12 0.23 -0.05 -0.04 -0.04 1.49 1.58 1i7pA1 ILE 78 HG13 0.09 0.18 0.17 -0.04 1.21 1.61 1i7pA1 ILE 78 HG23 0.13 -0.02 -0.10 -0.04 0.93 0.89 1i7pA1 ILE 78 HD13 -0.15 -0.02 -0.41 -0.04 0.88 0.26 1i7pA1 TYR 79 H 0.17 0.52 0.38 -0.55 8.29 8.81 1i7pA1 TYR 79 HA 0.06 0.21 0.96 -0.75 4.56 5.03 1i7pA1 TYR 79 HB2 0.02 -0.01 -0.01 -0.04 3.06 3.02 1i7pA1 TYR 79 HB3 0.01 0.03 -0.07 -0.04 2.98 2.90 1i7pA1 TYR 79 HD2 0.03 -0.01 -0.31 -0.04 7.15 6.81 1i7pA1 TYR 79 HE2 0.05 -0.02 -0.12 -0.04 6.85 6.72 1i7pA1 LEU 80 H 0.12 0.46 0.34 -0.55 8.37 8.74 1i7pA1 LEU 80 HA -0.29 0.45 1.03 -0.75 4.35 4.79 1i7pA1 LEU 80 HB2 -0.06 -0.10 0.07 -0.04 1.64 1.52 1i7pA1 LEU 80 HB3 -0.26 0.02 0.02 -0.04 1.64 1.38 1i7pA1 LEU 80 HG -0.39 -0.05 -0.13 -0.04 1.64 1.03 1i7pA1 LEU 80 HD13 -0.58 -0.02 -0.12 -0.04 0.93 0.17 1i7pA1 LEU 80 HD23 -1.45 0.03 -0.11 -0.04 0.89 -0.69 1i7pA1 SER 81 H -0.10 0.52 0.30 -0.55 8.46 8.62 1i7pA1 SER 81 HA -0.06 0.37 0.91 -0.75 4.49 4.95 1i7pA1 SER 81 HB2 -0.05 -0.03 0.01 -0.04 3.95 3.84 1i7pA1 SER 81 HB3 -0.02 0.01 -0.16 -0.04 3.93 3.72 1i7pA1 THR 82 H -0.13 0.54 0.38 -0.55 8.28 8.52 1i7pA1 THR 82 HA -0.12 0.07 0.44 -0.75 4.39 4.02 1i7pA1 THR 82 HB -0.28 0.11 -0.04 -0.04 4.32 4.08 1i7pA1 THR 82 HG23 -0.81 -0.01 -0.29 -0.04 1.22 0.07 1i7pA1 ARG 83 H -0.12 0.18 0.16 -0.55 8.46 8.13 1i7pA1 ARG 83 HA -0.07 0.26 0.84 -0.75 4.34 4.61 1i7pA1 ARG 83 HB2 -0.02 -0.00 0.10 -0.04 1.90 1.93 1i7pA1 ARG 83 HB3 -0.02 -0.03 -0.12 -0.04 1.80 1.59 1i7pA1 ARG 83 HG2 -0.05 -0.02 -0.20 -0.04 1.67 1.36 1i7pA1 ARG 83 HG3 -0.03 0.01 -0.02 -0.04 1.67 1.59 1i7pA1 ARG 83 HD2 -0.01 -0.00 -0.10 -0.04 3.22 3.06 1i7pA1 ARG 83 HD3 -0.02 0.01 -0.21 -0.04 3.22 2.96 1i7pA1 ILE 84 H -0.05 0.81 0.28 -0.55 8.25 8.74 1i7pA1 ILE 84 HA 0.03 0.11 0.79 -0.75 4.18 4.35 1i7pA1 ILE 84 HB 0.04 0.06 0.01 -0.04 1.89 1.96 1i7pA1 ILE 84 HG12 0.01 -0.07 -0.12 -0.04 1.49 1.26 1i7pA1 ILE 84 HG13 0.01 0.00 -0.20 -0.04 1.21 0.98 1i7pA1 ILE 84 HG23 -0.18 0.01 -0.37 -0.04 0.93 0.35 1i7pA1 ILE 84 HD13 0.07 0.01 -0.13 -0.04 0.88 0.79 1i7pA1 ASP 85 H 0.05 0.20 0.12 -0.55 8.40 8.22 1i7pA1 ASP 85 HA 0.03 0.05 0.32 -0.75 4.63 4.28 1i7pA1 ASP 85 HB2 0.03 -0.02 -0.10 -0.04 2.71 2.58 1i7pA1 ASP 85 HB3 0.02 0.16 0.08 -0.04 2.70 2.92 1i7pA1 GLY 86 H 0.01 0.02 -0.35 -0.55 8.43 7.57 1i7pA1 GLY 86 HA2 0.00 -0.01 0.20 -0.51 4.01 3.69 1i7pA1 GLY 86 HA3 0.01 0.10 0.36 -0.51 4.01 3.97 1i7pA1 ASN 87 H -0.01 0.42 -0.35 -0.55 8.53 8.04 1i7pA1 ASN 87 HA -0.01 0.17 0.90 -0.75 4.76 5.07 1i7pA1 ASN 87 HB2 -0.01 0.09 -0.00 -0.04 2.88 2.92 1i7pA1 ASN 87 HB3 -0.01 0.06 -0.05 -0.04 2.79 2.75 1i7pA1 ASN 87 HD21 0.00 -0.04 -0.04 -0.04 7.03 6.92 1i7pA1 ASN 87 HD22 0.00 0.05 -0.05 -0.04 7.74 7.70 1i7pA1 LEU 88 H -0.02 0.15 0.15 -0.55 8.37 8.10 1i7pA1 LEU 88 HA -0.05 0.10 0.59 -0.75 4.35 4.24 1i7pA1 LEU 88 HB2 -0.03 -0.00 0.05 -0.04 1.64 1.61 1i7pA1 LEU 88 HB3 -0.03 -0.01 0.12 -0.04 1.64 1.68 1i7pA1 LEU 88 HG -0.05 0.00 -0.35 -0.04 1.64 1.21 1i7pA1 LEU 88 HD13 -0.05 0.02 -0.11 -0.04 0.93 0.75 1i7pA1 LEU 88 HD23 -0.04 0.00 -0.08 -0.04 0.89 0.73 1i7pA1 VAL 89 H -0.07 0.60 0.38 -0.55 8.24 8.60 1i7pA1 VAL 89 HA -0.03 0.15 0.95 -0.75 4.13 4.44 1i7pA1 VAL 89 HB -0.09 0.03 0.08 -0.04 2.12 2.10 1i7pA1 VAL 89 HG13 -0.02 -0.03 -0.16 -0.04 0.97 0.72 1i7pA1 VAL 89 HG23 -0.03 0.02 -0.20 -0.04 0.95 0.69 1i7pA1 ILE 90 H -0.02 0.23 0.19 -0.55 8.25 8.10 1i7pA1 ILE 90 HA 0.01 0.39 1.09 -0.75 4.18 4.92 1i7pA1 ILE 90 HB -0.04 -0.03 0.07 -0.04 1.89 1.85 1i7pA1 ILE 90 HG12 -0.04 0.06 -0.18 -0.04 1.49 1.28 1i7pA1 ILE 90 HG13 -0.04 -0.15 -0.46 -0.04 1.21 0.52 1i7pA1 ILE 90 HG23 -0.04 0.02 -0.13 -0.04 0.93 0.74 1i7pA1 ILE 90 HD13 -0.08 0.01 -0.11 -0.04 0.88 0.65 1i7pA1 ARG 91 H 0.14 0.55 0.33 -0.55 8.46 8.92 1i7pA1 ARG 91 HA 0.05 0.18 0.89 -0.75 4.34 4.71 1i7pA1 ARG 91 HB2 0.24 -0.04 -0.00 -0.04 1.90 2.05 1i7pA1 ARG 91 HB3 -0.15 0.08 0.03 -0.04 1.80 1.72 1i7pA1 ARG 91 HG2 0.04 -0.06 -0.55 -0.04 1.67 1.05 1i7pA1 ARG 91 HG3 0.08 -0.17 -0.08 -0.04 1.67 1.46 1i7pA1 ARG 91 HD2 -0.03 -0.01 0.07 -0.04 3.22 3.20 1i7pA1 ARG 91 HD3 -0.00 0.24 0.16 -0.04 3.22 3.58 1i7pA1 PRO 92 HA -0.45 0.31 0.93 -0.51 4.44 4.72 1i7pA1 PRO 92 HB2 -0.69 0.04 0.01 -0.04 2.28 1.60 1i7pA1 PRO 92 HB3 -0.70 0.02 0.06 -0.04 2.02 1.37 1i7pA1 PRO 92 HG2 -0.35 -0.01 0.13 -0.04 2.03 1.76 1i7pA1 PRO 92 HG3 -0.20 0.04 0.09 -0.04 2.03 1.92 1i7pA1 PRO 92 HD2 -0.16 0.04 0.28 -0.04 3.68 3.79 1i7pA1 PRO 92 HD3 0.07 0.15 0.17 -0.04 3.65 4.00 1i7pA1 TYR 93 H -0.12 0.67 0.34 -0.55 8.29 8.63 1i7pA1 TYR 93 HA -0.09 0.10 0.73 -0.75 4.56 4.55 1i7pA1 TYR 93 HB2 -0.09 -0.01 -0.07 -0.04 3.06 2.85 1i7pA1 TYR 93 HB3 -0.02 -0.01 -0.07 -0.04 2.98 2.84 1i7pA1 TYR 93 HD2 -0.08 0.02 -0.12 -0.04 7.15 6.93 1i7pA1 TYR 93 HE2 -0.04 -0.06 -0.09 -0.04 6.85 6.63 1i7pA1 THR 94 H 0.03 0.18 0.12 -0.55 8.28 8.06 1i7pA1 THR 94 HA 0.05 0.20 1.03 -0.75 4.39 4.92 1i7pA1 THR 94 HB -0.07 -0.15 -0.01 -0.04 4.32 4.06 1i7pA1 THR 94 HG23 -0.04 0.10 -0.08 -0.04 1.22 1.15 1i7pA1 PRO 95 HA 0.12 0.00 0.54 -0.51 4.44 4.58 1i7pA1 PRO 95 HB2 0.06 0.10 -0.00 -0.04 2.28 2.40 1i7pA1 PRO 95 HB3 0.13 -0.01 0.11 -0.04 2.02 2.21 1i7pA1 PRO 95 HG2 0.10 0.02 -0.00 -0.04 2.03 2.11 1i7pA1 PRO 95 HG3 0.17 0.01 -0.03 -0.04 2.03 2.14 1i7pA1 PRO 95 HD2 0.05 0.18 0.18 -0.04 3.68 4.05 1i7pA1 PRO 95 HD3 0.09 0.19 0.22 -0.04 3.65 4.11 1i7pA1 VAL 96 H 0.09 0.42 0.33 -0.55 8.24 8.53 1i7pA1 VAL 96 HA 0.02 0.21 0.81 -0.75 4.13 4.42 1i7pA1 VAL 96 HB 0.03 0.00 0.08 -0.04 2.12 2.19 1i7pA1 VAL 96 HG13 0.04 -0.02 0.01 -0.04 0.97 0.95 1i7pA1 VAL 96 HG23 0.07 0.00 -0.18 -0.04 0.95 0.80 1i7pA1 SER 97 H 0.08 0.00 0.08 -0.55 8.46 8.08 1i7pA1 SER 97 HA 0.05 0.13 0.58 -0.75 4.49 4.50 1i7pA1 SER 97 HB2 -0.07 0.10 0.19 -0.04 3.95 4.13 1i7pA1 SER 97 HB3 0.16 -0.01 0.10 -0.04 3.93 4.15 1i7pA1 SER 98 H -0.07 0.15 0.21 -0.55 8.46 8.21 1i7pA1 SER 98 HA -0.03 0.28 0.72 -0.75 4.49 4.71 1i7pA1 SER 98 HB2 -0.03 0.02 0.16 -0.04 3.95 4.05 1i7pA1 SER 98 HB3 -0.03 0.17 -0.18 -0.04 3.93 3.86 1i7pA1 ASP 99 H -0.05 0.27 0.15 -0.55 8.40 8.22 1i7pA1 ASP 99 HA -0.10 0.02 0.55 -0.75 4.63 4.35 1i7pA1 ASP 99 HB2 -0.06 0.07 0.10 -0.04 2.71 2.78 1i7pA1 ASP 99 HB3 -0.09 0.07 0.09 -0.04 2.70 2.73 1i7pA1 ASP 100 H -0.08 -0.02 -0.47 -0.55 8.40 7.28 1i7pA1 ASP 100 HA -0.09 0.13 0.49 -0.75 4.63 4.40 1i7pA1 ASP 100 HB2 -0.05 -0.05 -0.03 -0.04 2.71 2.53 1i7pA1 ASP 100 HB3 -0.05 0.03 0.01 -0.04 2.70 2.66 1i7pA1 ASP 101 H -0.15 0.28 -0.21 -0.55 8.40 7.77 1i7pA1 ASP 101 HA -0.17 0.10 0.66 -0.75 4.63 4.45 1i7pA1 ASP 101 HB2 -0.42 0.09 0.21 -0.04 2.71 2.55 1i7pA1 ASP 101 HB3 -1.12 0.04 -0.03 -0.04 2.70 1.55 1i7pA1 LYS 102 H -0.14 0.12 0.20 -0.55 8.42 8.05 1i7pA1 LYS 102 HA -0.14 0.33 1.07 -0.75 4.32 4.83 1i7pA1 LYS 102 HB2 -0.02 -0.10 0.17 -0.04 1.87 1.88 1i7pA1 LYS 102 HB3 -0.03 0.15 0.06 -0.04 1.79 1.93 1i7pA1 LYS 102 HG2 -0.09 0.07 -0.32 -0.04 1.46 1.08 1i7pA1 LYS 102 HG3 -0.07 0.01 -0.08 -0.04 1.46 1.28 1i7pA1 LYS 102 HD2 -0.03 -0.07 -0.00 -0.04 1.69 1.54 1i7pA1 LYS 102 HD3 -0.04 0.10 -0.04 -0.04 1.68 1.66 1i7pA1 LYS 102 HE2 -0.09 0.01 -0.07 -0.04 2.99 2.81 1i7pA1 LYS 102 HE3 -0.08 0.03 -0.06 -0.04 2.99 2.84 1i7pA1 GLY 103 H -0.06 0.64 0.15 -0.55 8.43 8.61 1i7pA1 GLY 103 HA2 0.03 0.09 0.39 -0.51 4.01 4.00 1i7pA1 GLY 103 HA3 0.09 0.12 0.62 -0.51 4.01 4.32 1i7pA1 PHE 104 H -0.38 0.23 -0.39 -0.55 8.34 7.26 1i7pA1 PHE 104 HA -0.01 0.24 0.80 -0.75 4.62 4.90 1i7pA1 PHE 104 HB2 0.01 -0.01 -0.06 -0.04 3.15 3.05 1i7pA1 PHE 104 HB3 -0.00 0.05 -0.29 -0.04 3.06 2.77 1i7pA1 PHE 104 HD2 0.01 0.03 -0.36 -0.04 7.28 6.91 1i7pA1 PHE 104 HE2 -0.00 -0.01 -0.09 -0.04 7.38 7.24 1i7pA1 PHE 104 HZ -0.01 -0.01 -0.06 -0.04 7.32 7.20 1i7pA1 VAL 105 H 0.24 0.60 0.26 -0.55 8.24 8.79 1i7pA1 VAL 105 HA 0.04 0.09 0.75 -0.75 4.13 4.26 1i7pA1 VAL 105 HB -0.06 0.03 -0.15 -0.04 2.12 1.90 1i7pA1 VAL 105 HG13 -0.07 0.03 -0.08 -0.04 0.97 0.80 1i7pA1 VAL 105 HG23 0.13 -0.01 -0.12 -0.04 0.95 0.91 1i7pA1 ASP 106 H 0.19 0.09 0.15 -0.55 8.40 8.28 1i7pA1 ASP 106 HA 0.22 0.34 1.05 -0.75 4.63 5.48 1i7pA1 ASP 106 HB2 0.18 -0.08 0.06 -0.04 2.71 2.83 1i7pA1 ASP 106 HB3 0.11 0.01 -0.16 -0.04 2.70 2.63 1i7pA1 LEU 107 H 0.24 0.71 0.32 -0.55 8.37 9.10 1i7pA1 LEU 107 HA 0.16 0.12 0.99 -0.75 4.35 4.86 1i7pA1 LEU 107 HB2 0.31 -0.02 0.04 -0.04 1.64 1.93 1i7pA1 LEU 107 HB3 0.12 0.04 -0.09 -0.04 1.64 1.68 1i7pA1 LEU 107 HG 0.43 0.03 -0.22 -0.04 1.64 1.84 1i7pA1 LEU 107 HD13 -0.11 0.01 -0.15 -0.04 0.93 0.64 1i7pA1 LEU 107 HD23 0.21 0.02 -0.23 -0.04 0.89 0.85 1i7pA1 VAL 108 H 0.11 0.26 0.17 -0.55 8.24 8.24 1i7pA1 VAL 108 HA 0.03 0.33 1.07 -0.75 4.13 4.81 1i7pA1 VAL 108 HB 0.05 0.01 0.15 -0.04 2.12 2.29 1i7pA1 VAL 108 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.85 1i7pA1 VAL 108 HG23 0.02 -0.01 -0.07 -0.04 0.95 0.85 1i7pA1 VAL 109 H 0.04 0.59 0.30 -0.55 8.24 8.62 1i7pA1 VAL 109 HA 0.12 0.16 0.99 -0.75 4.13 4.64 1i7pA1 VAL 109 HB 0.34 -0.00 -0.09 -0.04 2.12 2.33 1i7pA1 VAL 109 HG13 0.10 -0.01 -0.26 -0.04 0.97 0.76 1i7pA1 VAL 109 HG23 0.11 0.00 -0.38 -0.04 0.95 0.64 1i7pA1 LYS 110 H -0.00 0.17 0.20 -0.55 8.42 8.23 1i7pA1 LYS 110 HA -0.13 0.25 0.96 -0.75 4.32 4.65 1i7pA1 LYS 110 HB2 -0.10 -0.03 0.09 -0.04 1.87 1.79 1i7pA1 LYS 110 HB3 -0.27 -0.06 0.17 -0.04 1.79 1.58 1i7pA1 LYS 110 HG2 -0.62 0.04 -0.24 -0.04 1.46 0.59 1i7pA1 LYS 110 HG3 -0.19 0.09 0.04 -0.04 1.46 1.36 1i7pA1 LYS 110 HD2 -0.07 -0.03 0.02 -0.04 1.69 1.58 1i7pA1 LYS 110 HD3 -0.27 -0.06 -0.00 -0.04 1.68 1.31 1i7pA1 LYS 110 HE2 0.05 -0.07 0.02 -0.04 2.99 2.94 1i7pA1 LYS 110 HE3 -0.09 0.05 -0.03 -0.04 2.99 2.87 1i7pA1 VAL 111 H -0.25 0.71 0.25 -0.55 8.24 8.40 1i7pA1 VAL 111 HA -0.26 0.03 0.71 -0.75 4.13 3.85 1i7pA1 VAL 111 HB -0.67 0.02 0.08 -0.04 2.12 1.52 1i7pA1 VAL 111 HG13 -0.73 -0.01 -0.32 -0.04 0.97 -0.13 1i7pA1 VAL 111 HG23 -0.07 0.04 -0.17 -0.04 0.95 0.70 1i7pA1 TYR 112 H -0.11 0.10 0.07 -0.55 8.29 7.80 1i7pA1 TYR 112 HA -0.07 0.17 0.80 -0.75 4.56 4.71 1i7pA1 TYR 112 HB2 -0.07 -0.14 0.25 -0.04 3.06 3.06 1i7pA1 TYR 112 HB3 -0.06 0.05 0.05 -0.04 2.98 2.98 1i7pA1 TYR 112 HD2 -0.05 -0.02 0.02 -0.04 7.15 7.06 1i7pA1 TYR 112 HE2 -0.05 -0.00 0.01 -0.04 6.85 6.77 1i7pA1 PHE 113 H 0.08 0.23 0.02 -0.55 8.34 8.13 1i7pA1 PHE 113 HA 0.09 0.05 0.42 -0.75 4.62 4.43 1i7pA1 PHE 113 HB2 0.12 -0.05 0.04 -0.04 3.15 3.22 1i7pA1 PHE 113 HB3 0.09 0.16 -0.04 -0.04 3.06 3.23 1i7pA1 PHE 113 HD2 0.07 -0.02 -0.00 -0.04 7.28 7.29 1i7pA1 PHE 113 HE2 -0.12 0.05 -0.01 -0.04 7.38 7.25 1i7pA1 PHE 113 HZ -0.14 0.08 0.03 -0.04 7.32 7.24 1i7pA1 LYS 114 H 0.25 0.10 0.10 -0.55 8.42 8.32 1i7pA1 LYS 114 HA 0.16 0.03 0.20 -0.75 4.32 3.96 1i7pA1 LYS 114 HB2 0.10 0.16 0.15 -0.04 1.87 2.24 1i7pA1 LYS 114 HB3 0.12 0.13 -0.05 -0.04 1.79 1.95 1i7pA1 LYS 114 HG2 0.15 -0.09 0.06 -0.04 1.46 1.54 1i7pA1 LYS 114 HG3 0.10 0.02 -0.20 -0.04 1.46 1.34 1i7pA1 LYS 114 HD2 0.07 0.00 -0.02 -0.04 1.69 1.70 1i7pA1 LYS 114 HD3 0.09 0.02 0.00 -0.04 1.68 1.76 1i7pA1 LYS 114 HE2 0.09 -0.01 -0.02 -0.04 2.99 3.01 1i7pA1 LYS 114 HE3 0.06 -0.00 -0.04 -0.04 2.99 2.96 1i7pA1 GLU 115 H 0.12 0.69 0.32 -0.55 8.60 9.19 1i7pA1 GLU 115 HA 0.09 -0.05 0.32 -0.75 4.29 3.90 1i7pA1 GLU 115 HB2 0.07 0.10 -0.22 -0.04 2.09 1.99 1i7pA1 GLU 115 HB3 0.05 -0.02 0.16 -0.04 1.99 2.14 1i7pA1 GLU 115 HG2 0.05 -0.03 0.05 -0.04 2.34 2.37 1i7pA1 GLU 115 HG3 0.07 0.11 0.06 -0.04 2.34 2.53 1i7pA1 THR 116 H 0.17 -0.10 -0.16 -0.55 8.28 7.63 1i7pA1 THR 116 HA 0.09 0.18 0.78 -0.75 4.39 4.69 1i7pA1 THR 116 HB 0.24 0.21 -0.14 -0.04 4.32 4.59 1i7pA1 THR 116 HG23 0.20 -0.04 -0.14 -0.04 1.22 1.20 1i7pA1 HIS 117 H 0.25 0.07 0.04 -0.55 8.41 8.23 1i7pA1 HIS 117 HA 0.09 0.28 0.89 -0.75 4.63 5.15 1i7pA1 HIS 117 HB2 0.19 0.07 -0.05 -0.04 3.26 3.43 1i7pA1 HIS 117 HB3 0.28 -0.02 0.09 -0.04 3.20 3.50 1i7pA1 HIS 117 HD2 0.17 0.02 -0.01 -0.04 6.97 7.10 1i7pA1 HIS 117 HE1 0.03 0.06 -0.02 -0.04 7.75 7.78 1i7pA1 PRO 118 HA 0.04 0.09 0.34 -0.51 4.44 4.40 1i7pA1 PRO 118 HB2 -0.02 0.06 0.00 -0.04 2.28 2.28 1i7pA1 PRO 118 HB3 -0.03 0.06 0.07 -0.04 2.02 2.09 1i7pA1 PRO 118 HG2 -0.12 -0.01 0.04 -0.04 2.03 1.90 1i7pA1 PRO 118 HG3 -0.12 0.08 0.05 -0.04 2.03 2.00 1i7pA1 PRO 118 HD2 -0.57 0.08 0.22 -0.04 3.68 3.37 1i7pA1 PRO 118 HD3 -0.11 0.23 0.11 -0.04 3.65 3.84 1i7pA1 LYS 119 H 0.65 0.03 -0.41 -0.55 8.42 8.14 1i7pA1 LYS 119 HA -0.18 0.22 0.72 -0.75 4.32 4.33 1i7pA1 LYS 119 HB2 -0.50 -0.03 -0.02 -0.04 1.87 1.28 1i7pA1 LYS 119 HB3 -0.70 0.03 0.10 -0.04 1.79 1.18 1i7pA1 LYS 119 HG2 -0.06 0.06 -0.08 -0.04 1.46 1.34 1i7pA1 LYS 119 HG3 0.14 -0.05 -0.04 -0.04 1.46 1.47 1i7pA1 LYS 119 HD2 0.03 0.01 -0.01 -0.04 1.69 1.68 1i7pA1 LYS 119 HD3 0.07 -0.02 -0.01 -0.04 1.68 1.68 1i7pA1 LYS 119 HE2 -0.05 -0.00 0.00 -0.04 2.99 2.90 1i7pA1 LYS 119 HE3 -0.28 0.00 0.02 -0.04 2.99 2.70 1i7pA1 PHE 120 H 0.16 0.40 -0.32 -0.55 8.34 8.02 1i7pA1 PHE 120 HA -0.00 0.19 0.74 -0.75 4.62 4.80 1i7pA1 PHE 120 HB2 -0.06 -0.04 0.13 -0.04 3.15 3.14 1i7pA1 PHE 120 HB3 -0.06 -0.00 0.12 -0.04 3.06 3.07 1i7pA1 PHE 120 HD2 -0.41 -0.02 -0.03 -0.04 7.28 6.77 1i7pA1 PHE 120 HE2 -0.26 -0.01 -0.03 -0.04 7.38 7.05 1i7pA1 PHE 120 HZ -0.12 -0.01 -0.02 -0.04 7.32 7.12 1i7pA1 PRO 121 HA 0.12 -0.05 0.50 -0.51 4.44 4.50 1i7pA1 PRO 121 HB2 0.06 0.05 0.01 -0.04 2.28 2.36 1i7pA1 PRO 121 HB3 0.05 0.07 0.10 -0.04 2.02 2.20 1i7pA1 PRO 121 HG2 0.05 -0.01 0.05 -0.04 2.03 2.08 1i7pA1 PRO 121 HG3 0.03 0.09 0.04 -0.04 2.03 2.15 1i7pA1 PRO 121 HD2 0.03 0.17 -0.05 -0.04 3.68 3.79 1i7pA1 PRO 121 HD3 0.02 0.27 -0.13 -0.04 3.65 3.77 1i7pA1 ALA 122 H 0.11 0.12 -0.27 -0.55 8.40 7.81 1i7pA1 ALA 122 HA 0.08 0.10 0.54 -0.75 4.34 4.31 1i7pA1 ALA 122 HB3 0.07 0.01 0.03 -0.04 1.41 1.48 1i7pA1 GLY 123 H 0.14 0.26 -0.31 -0.55 8.43 7.98 1i7pA1 GLY 123 HA2 0.11 0.03 0.09 -0.51 4.01 3.73 1i7pA1 GLY 123 HA3 0.12 0.10 0.14 -0.51 4.01 3.87 1i7pA1 GLY 124 H 0.11 0.70 0.27 -0.55 8.43 8.96 1i7pA1 GLY 124 HA2 -0.01 0.13 0.76 -0.51 4.01 4.38 1i7pA1 GLY 124 HA3 0.11 -0.10 0.36 -0.51 4.01 3.88 1i7pA1 LYS 125 H 0.02 0.16 0.15 -0.55 8.42 8.20 1i7pA1 LYS 125 HA 0.06 0.18 0.38 -0.75 4.32 4.19 1i7pA1 LYS 125 HB2 0.02 -0.08 0.16 -0.04 1.87 1.93 1i7pA1 LYS 125 HB3 0.02 0.06 -0.04 -0.04 1.79 1.78 1i7pA1 LYS 125 HG2 0.03 0.05 -0.04 -0.04 1.46 1.47 1i7pA1 LYS 125 HG3 0.02 0.01 0.05 -0.04 1.46 1.50 1i7pA1 LYS 125 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 1i7pA1 LYS 125 HD3 0.01 0.04 -0.04 -0.04 1.68 1.65 1i7pA1 LYS 125 HE2 0.01 0.04 -0.02 -0.04 2.99 2.98 1i7pA1 LYS 125 HE3 0.02 0.01 -0.02 -0.04 2.99 2.95 1i7pA1 MET 126 H 0.05 0.13 0.03 -0.55 8.47 8.13 1i7pA1 MET 126 HA 0.05 0.15 0.40 -0.75 4.52 4.36 1i7pA1 MET 126 HB2 0.05 0.04 -0.02 -0.04 2.15 2.18 1i7pA1 MET 126 HB3 0.14 -0.02 -0.00 -0.04 2.03 2.10 1i7pA1 MET 126 HG2 0.16 0.06 -0.13 -0.04 2.63 2.68 1i7pA1 MET 126 HG3 0.01 -0.01 -0.25 -0.04 2.56 2.27 1i7pA1 MET 126 HE3 -0.07 -0.01 -0.27 -0.04 2.10 1.70 1i7pA1 SER 127 H 0.10 0.05 -0.21 -0.55 8.46 7.84 1i7pA1 SER 127 HA 0.01 0.12 0.35 -0.75 4.49 4.22 1i7pA1 SER 127 HB2 -0.04 0.08 0.07 -0.04 3.95 4.02 1i7pA1 SER 127 HB3 0.09 0.05 0.12 -0.04 3.93 4.15 1i7pA1 GLN 128 H 0.05 0.33 -0.35 -0.55 8.47 7.95 1i7pA1 GLN 128 HA -0.01 0.03 0.46 -0.75 4.36 4.09 1i7pA1 GLN 128 HB2 0.08 0.21 0.14 -0.04 2.15 2.53 1i7pA1 GLN 128 HB3 0.08 -0.02 -0.00 -0.04 2.02 2.03 1i7pA1 GLN 128 HG2 0.02 -0.09 -0.08 -0.04 2.40 2.21 1i7pA1 GLN 128 HG3 0.02 -0.06 0.03 -0.04 2.39 2.34 1i7pA1 GLN 128 HE21 0.10 0.30 0.06 -0.04 6.97 7.38 1i7pA1 GLN 128 HE22 0.08 0.36 -0.07 -0.04 7.69 8.01 1i7pA1 TYR 129 H 0.15 0.31 -0.27 -0.55 8.29 7.93 1i7pA1 TYR 129 HA -0.00 0.05 0.36 -0.75 4.56 4.21 1i7pA1 TYR 129 HB2 -0.01 0.04 0.07 -0.04 3.06 3.12 1i7pA1 TYR 129 HB3 -0.04 0.07 0.09 -0.04 2.98 3.05 1i7pA1 TYR 129 HD2 -0.04 -0.01 -0.17 -0.04 7.15 6.89 1i7pA1 TYR 129 HE2 -0.01 0.02 -0.02 -0.04 6.85 6.80 1i7pA1 LEU 130 H 0.02 0.44 -0.25 -0.55 8.37 8.03 1i7pA1 LEU 130 HA -0.21 0.04 0.36 -0.75 4.35 3.79 1i7pA1 LEU 130 HB2 -0.28 0.07 0.06 -0.04 1.64 1.45 1i7pA1 LEU 130 HB3 -1.27 -0.03 -0.09 -0.04 1.64 0.20 1i7pA1 LEU 130 HG -0.11 0.10 -0.03 -0.04 1.64 1.56 1i7pA1 LEU 130 HD13 -0.35 -0.04 -0.15 -0.04 0.93 0.35 1i7pA1 LEU 130 HD23 -0.26 -0.00 -0.10 -0.04 0.89 0.49 1i7pA1 GLU 131 H -0.01 0.36 -0.21 -0.55 8.60 8.20 1i7pA1 GLU 131 HA 0.27 -0.00 0.30 -0.75 4.29 4.10 1i7pA1 GLU 131 HB2 0.08 -0.07 0.05 -0.04 2.09 2.11 1i7pA1 GLU 131 HB3 0.05 0.09 0.08 -0.04 1.99 2.17 1i7pA1 GLU 131 HG2 0.29 -0.07 -0.05 -0.04 2.34 2.47 1i7pA1 GLU 131 HG3 0.14 0.05 -0.20 -0.04 2.34 2.30 1i7pA1 ASN 132 H -0.08 0.27 -0.67 -0.55 8.53 7.51 1i7pA1 ASN 132 HA -0.01 0.11 0.71 -0.75 4.76 4.81 1i7pA1 ASN 132 HB2 -0.16 0.07 0.08 -0.04 2.88 2.82 1i7pA1 ASN 132 HB3 -0.09 -0.09 0.10 -0.04 2.79 2.67 1i7pA1 ASN 132 HD21 0.05 -0.10 -0.06 -0.04 7.03 6.88 1i7pA1 ASN 132 HD22 0.00 -0.05 -0.08 -0.04 7.74 7.57 1i7pA1 MET 133 H -0.12 0.44 -0.24 -0.55 8.47 8.00 1i7pA1 MET 133 HA -0.15 -0.01 0.51 -0.75 4.52 4.12 1i7pA1 MET 133 HB2 -0.06 0.08 0.04 -0.04 2.15 2.17 1i7pA1 MET 133 HB3 -0.02 -0.02 -0.00 -0.04 2.03 1.94 1i7pA1 MET 133 HG2 -0.22 -0.05 -0.02 -0.04 2.63 2.30 1i7pA1 MET 133 HG3 -0.29 0.23 0.07 -0.04 2.56 2.53 1i7pA1 MET 133 HE3 0.20 0.01 -0.29 -0.04 2.10 1.97 1i7pA1 ASN 134 H -0.03 0.08 0.18 -0.55 8.53 8.21 1i7pA1 ASN 134 HA -0.00 0.15 0.74 -0.75 4.76 4.88 1i7pA1 ASN 134 HB2 -0.00 -0.05 0.06 -0.04 2.88 2.84 1i7pA1 ASN 134 HB3 -0.00 0.05 0.06 -0.04 2.79 2.85 1i7pA1 ASN 134 HD21 -0.02 0.00 0.01 -0.04 7.03 6.98 1i7pA1 ASN 134 HD22 -0.01 -0.04 0.04 -0.04 7.74 7.68 1i7pA1 ILE 135 H -0.00 0.09 0.11 -0.55 8.25 7.90 1i7pA1 ILE 135 HA -0.01 0.08 0.32 -0.75 4.18 3.81 1i7pA1 ILE 135 HB -0.01 -0.05 0.11 -0.04 1.89 1.90 1i7pA1 ILE 135 HG12 -0.03 0.02 -0.05 -0.04 1.49 1.39 1i7pA1 ILE 135 HG13 -0.03 -0.01 -0.19 -0.04 1.21 0.94 1i7pA1 ILE 135 HG23 -0.02 0.03 -0.05 -0.04 0.93 0.85 1i7pA1 ILE 135 HD13 -0.01 -0.02 -0.00 -0.04 0.88 0.80 1i7pA1 GLY 136 H 0.01 0.68 0.35 -0.55 8.43 8.92 1i7pA1 GLY 136 HA2 0.02 -0.03 0.38 -0.51 4.01 3.87 1i7pA1 GLY 136 HA3 0.02 0.11 0.74 -0.51 4.01 4.36 1i7pA1 ASP 137 H 0.03 0.58 -0.16 -0.55 8.40 8.30 1i7pA1 ASP 137 HA 0.05 0.03 0.53 -0.75 4.63 4.49 1i7pA1 ASP 137 HB2 0.04 0.09 0.15 -0.04 2.71 2.95 1i7pA1 ASP 137 HB3 0.06 0.04 0.10 -0.04 2.70 2.86 1i7pA1 THR 138 H 0.09 0.11 0.20 -0.55 8.28 8.13 1i7pA1 THR 138 HA 0.17 0.36 1.14 -0.75 4.39 5.31 1i7pA1 THR 138 HB 0.09 -0.04 -0.17 -0.04 4.32 4.16 1i7pA1 THR 138 HG23 0.07 0.01 -0.27 -0.04 1.22 0.98 1i7pA1 ILE 139 H 0.14 0.54 0.30 -0.55 8.25 8.67 1i7pA1 ILE 139 HA 0.07 0.09 0.66 -0.75 4.18 4.25 1i7pA1 ILE 139 HB 0.15 0.04 -0.16 -0.04 1.89 1.88 1i7pA1 ILE 139 HG12 -0.09 -0.07 -0.07 -0.04 1.49 1.22 1i7pA1 ILE 139 HG13 -0.12 0.12 0.01 -0.04 1.21 1.19 1i7pA1 ILE 139 HG23 -0.15 0.01 -0.12 -0.04 0.93 0.63 1i7pA1 ILE 139 HD13 -0.03 -0.02 0.07 -0.04 0.88 0.86 1i7pA1 GLU 140 H -0.01 0.25 0.22 -0.55 8.60 8.52 1i7pA1 GLU 140 HA 0.11 0.12 0.43 -0.75 4.29 4.19 1i7pA1 GLU 140 HB2 -0.02 0.06 0.18 -0.04 2.09 2.26 1i7pA1 GLU 140 HB3 0.02 0.03 -0.08 -0.04 1.99 1.91 1i7pA1 GLU 140 HG2 0.01 0.02 -0.12 -0.04 2.34 2.21 1i7pA1 GLU 140 HG3 0.00 -0.04 0.04 -0.04 2.34 2.30 1i7pA1 PHE 141 H 0.29 0.54 0.37 -0.55 8.34 8.98 1i7pA1 PHE 141 HA 0.01 0.26 0.98 -0.75 4.62 5.11 1i7pA1 PHE 141 HB2 0.03 0.14 0.19 -0.04 3.15 3.46 1i7pA1 PHE 141 HB3 0.03 -0.01 -0.05 -0.04 3.06 2.98 1i7pA1 PHE 141 HD2 -0.12 0.07 -0.10 -0.04 7.28 7.09 1i7pA1 PHE 141 HE2 -0.65 -0.03 -0.13 -0.04 7.38 6.53 1i7pA1 PHE 141 HZ -0.58 -0.05 -0.15 -0.04 7.32 6.49 1i7pA1 ARG 142 H 0.17 0.35 0.38 -0.55 8.46 8.81 1i7pA1 ARG 142 HA 0.26 0.24 0.77 -0.75 4.34 4.85 1i7pA1 ARG 142 HB2 0.11 0.21 0.09 -0.04 1.90 2.27 1i7pA1 ARG 142 HB3 0.10 -0.07 -0.20 -0.04 1.80 1.58 1i7pA1 ARG 142 HG2 0.22 -0.08 0.03 -0.04 1.67 1.79 1i7pA1 ARG 142 HG3 0.22 0.02 -0.28 -0.04 1.67 1.59 1i7pA1 ARG 142 HD2 -0.09 -0.07 -0.13 -0.04 3.22 2.89 1i7pA1 ARG 142 HD3 -0.00 0.12 -0.11 -0.04 3.22 3.19 1i7pA1 GLY 143 H 0.17 0.41 0.25 -0.55 8.43 8.71 1i7pA1 GLY 143 HA2 0.11 0.04 0.18 -0.51 4.01 3.84 1i7pA1 GLY 143 HA3 0.09 0.06 0.66 -0.51 4.01 4.31 1i7pA1 PRO 144 HA 0.00 0.13 0.43 -0.51 4.44 4.49 1i7pA1 PRO 144 HB2 -0.00 0.02 0.05 -0.04 2.28 2.30 1i7pA1 PRO 144 HB3 0.01 0.04 0.17 -0.04 2.02 2.20 1i7pA1 PRO 144 HG2 0.03 -0.01 0.08 -0.04 2.03 2.08 1i7pA1 PRO 144 HG3 0.03 0.05 0.12 -0.04 2.03 2.19 1i7pA1 PRO 144 HD2 0.06 0.08 0.46 -0.04 3.68 4.24 1i7pA1 PRO 144 HD3 0.03 0.22 0.16 -0.04 3.65 4.02 1i7pA1 ASN 145 H -0.17 0.47 0.39 -0.55 8.53 8.67 1i7pA1 ASN 145 HA -0.01 0.19 0.84 -0.75 4.76 5.02 1i7pA1 ASN 145 HB2 -0.12 0.04 0.01 -0.04 2.88 2.77 1i7pA1 ASN 145 HB3 0.09 -0.07 -0.01 -0.04 2.79 2.76 1i7pA1 ASN 145 HD21 0.07 0.02 -0.05 -0.04 7.03 7.02 1i7pA1 ASN 145 HD22 0.08 -0.07 0.05 -0.04 7.74 7.76 1i7pA1 GLY 146 H 0.05 0.15 0.08 -0.55 8.43 8.16 1i7pA1 GLY 146 HA2 0.22 -0.06 0.41 -0.51 4.01 4.07 1i7pA1 GLY 146 HA3 0.14 0.27 0.90 -0.51 4.01 4.81 1i7pA1 LEU 147 H 0.29 0.12 0.15 -0.55 8.37 8.38 1i7pA1 LEU 147 HA 0.10 0.15 0.52 -0.75 4.35 4.36 1i7pA1 LEU 147 HB2 0.40 0.02 0.08 -0.04 1.64 2.09 1i7pA1 LEU 147 HB3 0.17 0.14 0.14 -0.04 1.64 2.05 1i7pA1 LEU 147 HG 0.15 -0.09 0.01 -0.04 1.64 1.67 1i7pA1 LEU 147 HD13 0.10 0.04 -0.08 -0.04 0.93 0.95 1i7pA1 LEU 147 HD23 0.08 -0.01 -0.25 -0.04 0.89 0.67 1i7pA1 LEU 148 H 0.07 0.10 -0.23 -0.55 8.37 7.76 1i7pA1 LEU 148 HA -0.13 0.31 1.08 -0.75 4.35 4.86 1i7pA1 LEU 148 HB2 -1.34 -0.03 -0.13 -0.04 1.64 0.10 1i7pA1 LEU 148 HB3 -0.59 -0.01 0.01 -0.04 1.64 1.00 1i7pA1 LEU 148 HG -0.06 0.04 -0.18 -0.04 1.64 1.40 1i7pA1 LEU 148 HD13 -0.70 -0.01 -0.17 -0.04 0.93 0.01 1i7pA1 LEU 148 HD23 0.19 0.00 -0.46 -0.04 0.89 0.58 1i7pA1 VAL 149 H 0.01 0.57 0.22 -0.55 8.24 8.50 1i7pA1 VAL 149 HA 0.06 0.33 0.85 -0.75 4.13 4.62 1i7pA1 VAL 149 HB -0.00 -0.04 0.06 -0.04 2.12 2.09 1i7pA1 VAL 149 HG13 -0.02 -0.01 -0.22 -0.04 0.97 0.68 1i7pA1 VAL 149 HG23 0.02 -0.00 -0.28 -0.04 0.95 0.65 1i7pA1 TYR 150 H 0.09 0.58 0.09 -0.55 8.29 8.50 1i7pA1 TYR 150 HA -0.59 0.16 0.82 -0.75 4.56 4.20 1i7pA1 TYR 150 HB2 -0.23 0.01 -0.04 -0.04 3.06 2.76 1i7pA1 TYR 150 HB3 -0.16 -0.05 0.09 -0.04 2.98 2.83 1i7pA1 TYR 150 HD2 -1.23 0.06 -0.10 -0.04 7.15 5.84 1i7pA1 TYR 150 HE2 -0.27 0.05 -0.18 -0.04 6.85 6.40 1i7pA1 GLN 151 H -0.51 0.70 0.26 -0.55 8.47 8.37 1i7pA1 GLN 151 HA -0.24 0.11 0.68 -0.75 4.36 4.15 1i7pA1 GLN 151 HB2 -0.24 0.06 -0.01 -0.04 2.15 1.92 1i7pA1 GLN 151 HB3 -0.16 -0.03 0.11 -0.04 2.02 1.89 1i7pA1 GLN 151 HG2 -0.10 -0.01 -0.15 -0.04 2.40 2.10 1i7pA1 GLN 151 HG3 -0.13 0.04 -0.13 -0.04 2.39 2.12 1i7pA1 GLN 151 HE21 -0.03 -0.01 -0.08 -0.04 6.97 6.81 1i7pA1 GLN 151 HE22 -0.04 0.01 -0.08 -0.04 7.69 7.54 1i7pA1 GLY 152 H -1.86 0.03 -0.25 -0.55 8.43 5.80 1i7pA1 GLY 152 HA2 -0.77 -0.00 0.29 -0.51 4.01 3.02 1i7pA1 GLY 152 HA3 -0.37 0.22 0.62 -0.51 4.01 3.97 1i7pA1 LYS 153 H -0.10 0.18 0.14 -0.55 8.42 8.09 1i7pA1 LYS 153 HA -0.01 -0.02 0.41 -0.75 4.32 3.95 1i7pA1 LYS 153 HB2 -0.09 0.12 -0.03 -0.04 1.87 1.84 1i7pA1 LYS 153 HB3 -0.04 0.03 0.21 -0.04 1.79 1.95 1i7pA1 LYS 153 HG2 -0.09 -0.01 0.03 -0.04 1.46 1.35 1i7pA1 LYS 153 HG3 -0.10 0.01 -0.13 -0.04 1.46 1.20 1i7pA1 LYS 153 HD2 -0.05 -0.01 0.01 -0.04 1.69 1.60 1i7pA1 LYS 153 HD3 -0.09 0.16 0.02 -0.04 1.68 1.74 1i7pA1 LYS 153 HE2 -0.05 -0.01 -0.03 -0.04 2.99 2.86 1i7pA1 LYS 153 HE3 -0.05 -0.00 -0.02 -0.04 2.99 2.88 1i7pA1 GLY 154 H 0.22 0.01 -0.22 -0.55 8.43 7.89 1i7pA1 GLY 154 HA2 0.35 -0.01 0.23 -0.51 4.01 4.07 1i7pA1 GLY 154 HA3 0.16 0.25 0.47 -0.51 4.01 4.38 1i7pA1 LYS 155 H -0.24 0.44 -0.45 -0.55 8.42 7.62 1i7pA1 LYS 155 HA 0.06 0.33 0.94 -0.75 4.32 4.90 1i7pA1 LYS 155 HB2 -0.23 0.01 0.01 -0.04 1.87 1.62 1i7pA1 LYS 155 HB3 -0.08 -0.05 -0.06 -0.04 1.79 1.56 1i7pA1 LYS 155 HG2 -0.02 -0.02 -0.09 -0.04 1.46 1.29 1i7pA1 LYS 155 HG3 -0.07 0.17 -0.07 -0.04 1.46 1.44 1i7pA1 LYS 155 HD2 -0.05 -0.06 -0.08 -0.04 1.69 1.47 1i7pA1 LYS 155 HD3 -0.04 -0.04 -0.06 -0.04 1.68 1.51 1i7pA1 LYS 155 HE2 -0.14 -0.02 -0.09 -0.04 2.99 2.70 1i7pA1 LYS 155 HE3 -0.07 -0.07 -0.05 -0.04 2.99 2.76 1i7pA1 PHE 156 H 0.22 0.70 0.37 -0.55 8.34 9.09 1i7pA1 PHE 156 HA 0.04 0.17 1.10 -0.75 4.62 5.19 1i7pA1 PHE 156 HB2 0.02 0.02 0.04 -0.04 3.15 3.20 1i7pA1 PHE 156 HB3 -0.03 0.01 -0.13 -0.04 3.06 2.86 1i7pA1 PHE 156 HD2 0.06 0.07 -0.27 -0.04 7.28 7.10 1i7pA1 PHE 156 HE2 0.05 -0.01 -0.20 -0.04 7.38 7.18 1i7pA1 PHE 156 HZ -0.23 -0.00 -0.16 -0.04 7.32 6.89 1i7pA1 ALA 157 H 0.04 0.67 0.28 -0.55 8.40 8.84 1i7pA1 ALA 157 HA 0.03 0.19 0.70 -0.75 4.34 4.51 1i7pA1 ALA 157 HB3 -0.00 -0.01 0.01 -0.04 1.41 1.36 1i7pA1 ILE 158 H 0.02 0.65 0.24 -0.55 8.25 8.61 1i7pA1 ILE 158 HA -0.04 0.33 1.15 -0.75 4.18 4.87 1i7pA1 ILE 158 HB -0.00 0.02 0.06 -0.04 1.89 1.93 1i7pA1 ILE 158 HG12 -0.20 -0.03 -0.23 -0.04 1.49 0.99 1i7pA1 ILE 158 HG13 0.01 -0.08 -0.51 -0.04 1.21 0.60 1i7pA1 ILE 158 HG23 -0.01 0.00 -0.23 -0.04 0.93 0.66 1i7pA1 ILE 158 HD13 -0.12 0.01 -0.15 -0.04 0.88 0.58 1i7pA1 ARG 159 H 0.03 0.66 0.27 -0.55 8.46 8.87 1i7pA1 ARG 159 HA 0.03 0.13 0.67 -0.75 4.34 4.41 1i7pA1 ARG 159 HB2 0.06 -0.07 0.05 -0.04 1.90 1.89 1i7pA1 ARG 159 HB3 0.04 0.07 -0.04 -0.04 1.80 1.82 1i7pA1 ARG 159 HG2 0.02 0.02 -0.31 -0.04 1.67 1.37 1i7pA1 ARG 159 HG3 0.03 -0.01 -0.10 -0.04 1.67 1.55 1i7pA1 ARG 159 HD2 0.04 -0.13 -0.06 -0.04 3.22 3.04 1i7pA1 ARG 159 HD3 0.03 0.20 0.01 -0.04 3.22 3.42 1i7pA1 ALA 160 H 0.03 0.18 0.13 -0.55 8.40 8.20 1i7pA1 ALA 160 HA 0.05 0.10 0.39 -0.75 4.34 4.12 1i7pA1 ALA 160 HB3 0.02 -0.01 0.09 -0.04 1.41 1.47 1i7pA1 ASP 161 H 0.04 0.22 -0.07 -0.55 8.40 8.04 1i7pA1 ASP 161 HA 0.04 0.16 0.40 -0.75 4.63 4.49 1i7pA1 ASP 161 HB2 0.02 -0.09 0.14 -0.04 2.71 2.74 1i7pA1 ASP 161 HB3 0.02 0.20 0.01 -0.04 2.70 2.89 1i7pA1 LYS 162 H 0.03 0.16 0.11 -0.55 8.42 8.17 1i7pA1 LYS 162 HA 0.04 0.14 0.35 -0.75 4.32 4.10 1i7pA1 LYS 162 HB2 0.02 -0.04 0.09 -0.04 1.87 1.91 1i7pA1 LYS 162 HB3 0.02 0.06 0.06 -0.04 1.79 1.89 1i7pA1 LYS 162 HG2 0.04 0.05 0.03 -0.04 1.46 1.55 1i7pA1 LYS 162 HG3 0.05 -0.05 0.06 -0.04 1.46 1.48 1i7pA1 LYS 162 HD2 0.02 -0.02 0.03 -0.04 1.69 1.68 1i7pA1 LYS 162 HD3 0.02 0.03 0.01 -0.04 1.68 1.70 1i7pA1 LYS 162 HE2 0.06 -0.00 -0.00 -0.04 2.99 3.01 1i7pA1 LYS 162 HE3 0.05 -0.01 0.02 -0.04 2.99 3.00 1i7pA1 LYS 163 H 0.02 -0.03 -0.45 -0.55 8.42 7.40 1i7pA1 LYS 163 HA 0.01 0.27 0.82 -0.75 4.32 4.67 1i7pA1 LYS 163 HB2 0.01 -0.04 0.00 -0.04 1.87 1.80 1i7pA1 LYS 163 HB3 0.01 0.02 0.15 -0.04 1.79 1.92 1i7pA1 LYS 163 HG2 0.01 0.07 -0.05 -0.04 1.46 1.44 1i7pA1 LYS 163 HG3 0.01 -0.09 -0.14 -0.04 1.46 1.20 1i7pA1 LYS 163 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.61 1i7pA1 LYS 163 HD3 0.00 0.01 -0.00 -0.04 1.68 1.65 1i7pA1 LYS 163 HE2 0.00 0.03 -0.03 -0.04 2.99 2.95 1i7pA1 LYS 163 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 1i7pA1 SER 164 H 0.02 0.43 -0.20 -0.55 8.46 8.16 1i7pA1 SER 164 HA 0.01 0.19 0.99 -0.75 4.49 4.92 1i7pA1 SER 164 HB2 0.02 -0.13 0.08 -0.04 3.95 3.88 1i7pA1 SER 164 HB3 0.01 0.09 0.13 -0.04 3.93 4.12 1i7pA1 ASN 165 H 0.01 0.07 0.16 -0.55 8.53 8.22 1i7pA1 ASN 165 HA 0.01 0.15 0.59 -0.75 4.76 4.76 1i7pA1 ASN 165 HB2 0.01 -0.05 0.08 -0.04 2.88 2.88 1i7pA1 ASN 165 HB3 0.00 0.10 0.07 -0.04 2.79 2.93 1i7pA1 ASN 165 HD21 0.00 -0.01 0.01 -0.04 7.03 7.00 1i7pA1 ASN 165 HD22 0.00 -0.02 0.05 -0.04 7.74 7.73 1i7pA1 PRO 166 HA 0.02 0.17 0.31 -0.51 4.44 4.44 1i7pA1 PRO 166 HB2 0.01 -0.04 -0.27 -0.04 2.28 1.94 1i7pA1 PRO 166 HB3 0.01 0.07 -0.25 -0.04 2.02 1.82 1i7pA1 PRO 166 HG2 0.00 -0.01 -0.00 -0.04 2.03 1.98 1i7pA1 PRO 166 HG3 0.00 0.06 -0.03 -0.04 2.03 2.02 1i7pA1 PRO 166 HD2 0.01 0.04 0.19 -0.04 3.68 3.87 1i7pA1 PRO 166 HD3 0.01 0.19 0.11 -0.04 3.65 3.92 1i7pA1 VAL 167 H 0.02 0.63 0.28 -0.55 8.24 8.63 1i7pA1 VAL 167 HA 0.01 0.10 0.87 -0.75 4.13 4.35 1i7pA1 VAL 167 HB 0.02 0.05 0.21 -0.04 2.12 2.36 1i7pA1 VAL 167 HG13 0.02 0.01 -0.05 -0.04 0.97 0.90 1i7pA1 VAL 167 HG23 0.01 -0.00 0.01 -0.04 0.95 0.93 1i7pA1 VAL 168 H 0.01 0.11 0.16 -0.55 8.24 7.98 1i7pA1 VAL 168 HA 0.03 0.34 0.91 -0.75 4.13 4.66 1i7pA1 VAL 168 HB 0.01 -0.04 0.07 -0.04 2.12 2.11 1i7pA1 VAL 168 HG13 0.01 -0.00 -0.16 -0.04 0.97 0.77 1i7pA1 VAL 168 HG23 -0.00 -0.00 -0.12 -0.04 0.95 0.79 1i7pA1 ARG 169 H 0.08 0.50 0.40 -0.55 8.46 8.89 1i7pA1 ARG 169 HA 0.04 0.09 0.69 -0.75 4.34 4.41 1i7pA1 ARG 169 HB2 0.05 0.03 0.11 -0.04 1.90 2.04 1i7pA1 ARG 169 HB3 0.04 0.02 -0.14 -0.04 1.80 1.69 1i7pA1 ARG 169 HG2 0.10 0.08 0.06 -0.04 1.67 1.87 1i7pA1 ARG 169 HG3 0.12 -0.03 -0.27 -0.04 1.67 1.46 1i7pA1 ARG 169 HD2 -0.04 -0.04 -0.11 -0.04 3.22 3.00 1i7pA1 ARG 169 HD3 0.01 0.06 -0.07 -0.04 3.22 3.19 1i7pA1 THR 170 H 0.06 0.22 0.19 -0.55 8.28 8.19 1i7pA1 THR 170 HA 0.13 0.36 1.04 -0.75 4.39 5.17 1i7pA1 THR 170 HB 0.05 -0.07 0.08 -0.04 4.32 4.34 1i7pA1 THR 170 HG23 0.07 0.02 -0.12 -0.04 1.22 1.14 1i7pA1 VAL 171 H 0.21 0.61 0.29 -0.55 8.24 8.81 1i7pA1 VAL 171 HA 0.08 0.16 0.95 -0.75 4.13 4.58 1i7pA1 VAL 171 HB 0.08 0.13 -0.03 -0.04 2.12 2.26 1i7pA1 VAL 171 HG13 0.03 0.02 -0.34 -0.04 0.97 0.64 1i7pA1 VAL 171 HG23 0.23 -0.00 -0.17 -0.04 0.95 0.97 1i7pA1 LYS 172 H 0.09 0.59 0.39 -0.55 8.42 8.94 1i7pA1 LYS 172 HA 0.12 0.14 0.92 -0.75 4.32 4.75 1i7pA1 LYS 172 HB2 0.08 0.03 0.13 -0.04 1.87 2.06 1i7pA1 LYS 172 HB3 0.09 0.01 0.09 -0.04 1.79 1.94 1i7pA1 LYS 172 HG2 0.08 0.03 -0.08 -0.04 1.46 1.45 1i7pA1 LYS 172 HG3 0.07 -0.04 -0.15 -0.04 1.46 1.30 1i7pA1 LYS 172 HD2 0.05 -0.02 0.00 -0.04 1.69 1.68 1i7pA1 LYS 172 HD3 0.05 0.01 -0.01 -0.04 1.68 1.70 1i7pA1 LYS 172 HE2 0.04 -0.03 -0.02 -0.04 2.99 2.93 1i7pA1 LYS 172 HE3 0.05 0.01 -0.05 -0.04 2.99 2.96 1i7pA1 SER 173 H 0.10 0.47 0.36 -0.55 8.46 8.83 1i7pA1 SER 173 HA 0.21 0.27 1.07 -0.75 4.49 5.28 1i7pA1 SER 173 HB2 0.05 -0.03 0.07 -0.04 3.95 4.00 1i7pA1 SER 173 HB3 0.15 0.04 0.00 -0.04 3.93 4.08 1i7pA1 VAL 174 H 0.22 0.69 0.31 -0.55 8.24 8.92 1i7pA1 VAL 174 HA 0.03 0.28 1.22 -0.75 4.13 4.90 1i7pA1 VAL 174 HB 0.11 -0.05 0.11 -0.04 2.12 2.24 1i7pA1 VAL 174 HG13 0.01 0.01 -0.15 -0.04 0.97 0.79 1i7pA1 VAL 174 HG23 0.16 -0.02 -0.24 -0.04 0.95 0.81 1i7pA1 GLY 175 H 0.01 0.58 0.36 -0.55 8.43 8.82 1i7pA1 GLY 175 HA2 0.12 0.16 0.84 -0.51 4.01 4.63 1i7pA1 GLY 175 HA3 -0.01 0.00 0.41 -0.51 4.01 3.90 1i7pA1 MET 176 H 0.11 0.52 0.42 -0.55 8.47 8.97 1i7pA1 MET 176 HA 0.08 0.21 1.03 -0.75 4.52 5.09 1i7pA1 MET 176 HB2 0.12 0.02 0.13 -0.04 2.15 2.37 1i7pA1 MET 176 HB3 0.09 -0.10 -0.07 -0.04 2.03 1.91 1i7pA1 MET 176 HG2 0.11 -0.03 -0.10 -0.04 2.63 2.57 1i7pA1 MET 176 HG3 0.10 0.09 -0.60 -0.04 2.56 2.10 1i7pA1 MET 176 HE3 0.03 -0.00 -0.11 -0.04 2.10 1.97 1i7pA1 ILE 177 H 0.08 0.69 0.35 -0.55 8.25 8.82 1i7pA1 ILE 177 HA 0.12 0.36 1.20 -0.75 4.18 5.10 1i7pA1 ILE 177 HB 0.06 -0.10 0.18 -0.04 1.89 1.99 1i7pA1 ILE 177 HG12 0.03 0.04 -0.16 -0.04 1.49 1.35 1i7pA1 ILE 177 HG13 0.03 -0.04 -0.10 -0.04 1.21 1.05 1i7pA1 ILE 177 HG23 0.11 -0.02 -0.12 -0.04 0.93 0.85 1i7pA1 ILE 177 HD13 0.07 0.05 -0.17 -0.04 0.88 0.79 1i7pA1 ALA 178 H 0.17 0.53 0.35 -0.55 8.40 8.90 1i7pA1 ALA 178 HA 0.11 0.34 1.10 -0.75 4.34 5.13 1i7pA1 ALA 178 HB3 -0.05 -0.03 -0.20 -0.04 1.41 1.10 1i7pA1 GLY 179 H 0.14 0.55 0.39 -0.55 8.43 8.96 1i7pA1 GLY 179 HA2 0.22 0.39 1.12 -0.51 4.01 5.23 1i7pA1 GLY 179 HA3 0.14 -0.07 0.43 -0.51 4.01 4.00 1i7pA1 GLY 180 H 0.17 0.49 0.32 -0.55 8.43 8.86 1i7pA1 GLY 180 HA2 0.13 0.10 0.47 -0.51 4.01 4.21 1i7pA1 GLY 180 HA3 0.13 -0.03 0.51 -0.51 4.01 4.11 1i7pA1 THR 181 H 0.11 0.15 0.29 -0.55 8.28 8.27 1i7pA1 THR 181 HA 0.09 0.08 0.48 -0.75 4.39 4.30 1i7pA1 THR 181 HB 0.04 0.06 0.23 -0.04 4.32 4.62 1i7pA1 THR 181 HG23 0.05 -0.01 0.14 -0.04 1.22 1.37 1i7pA1 GLY 182 H 0.09 0.44 -0.48 -0.55 8.43 7.94 1i7pA1 GLY 182 HA2 -0.03 0.05 0.37 -0.51 4.01 3.89 1i7pA1 GLY 182 HA3 0.03 0.20 0.20 -0.51 4.01 3.94 1i7pA1 ILE 183 H 0.02 0.21 -0.69 -0.55 8.25 7.24 1i7pA1 ILE 183 HA -0.26 0.07 0.42 -0.75 4.18 3.66 1i7pA1 ILE 183 HB -0.67 0.04 0.02 -0.04 1.89 1.25 1i7pA1 ILE 183 HG12 -0.46 0.11 -0.06 -0.04 1.49 1.04 1i7pA1 ILE 183 HG13 -0.26 -0.07 -0.13 -0.04 1.21 0.72 1i7pA1 ILE 183 HG23 0.02 0.01 -0.07 -0.04 0.93 0.84 1i7pA1 ILE 183 HD13 -0.81 -0.00 -0.02 -0.04 0.88 0.01 1i7pA1 THR 184 H -0.06 0.37 -0.10 -0.55 8.28 7.93 1i7pA1 THR 184 HA -0.08 0.01 0.32 -0.75 4.39 3.88 1i7pA1 THR 184 HB -0.03 0.23 0.09 -0.04 4.32 4.57 1i7pA1 THR 184 HG23 0.02 -0.03 0.08 -0.04 1.22 1.25 1i7pA1 PRO 185 HA -0.32 0.11 0.50 -0.51 4.44 4.23 1i7pA1 PRO 185 HB2 -0.75 0.07 -0.02 -0.04 2.28 1.54 1i7pA1 PRO 185 HB3 -1.41 0.06 0.03 -0.04 2.02 0.66 1i7pA1 PRO 185 HG2 -0.31 0.01 0.03 -0.04 2.03 1.72 1i7pA1 PRO 185 HG3 -0.30 0.03 -0.02 -0.04 2.03 1.70 1i7pA1 PRO 185 HD2 -0.17 0.29 -0.20 -0.04 3.68 3.56 1i7pA1 PRO 185 HD3 -0.14 0.06 0.07 -0.04 3.65 3.59 1i7pA1 MET 186 H -0.17 0.31 -0.36 -0.55 8.47 7.70 1i7pA1 MET 186 HA -0.03 0.09 0.46 -0.75 4.52 4.28 1i7pA1 MET 186 HB2 -0.13 0.10 0.09 -0.04 2.15 2.17 1i7pA1 MET 186 HB3 -0.04 -0.00 -0.05 -0.04 2.03 1.89 1i7pA1 MET 186 HG2 -0.05 0.17 -0.00 -0.04 2.63 2.71 1i7pA1 MET 186 HG3 -0.00 -0.04 -0.18 -0.04 2.56 2.30 1i7pA1 MET 186 HE3 0.27 0.03 -0.32 -0.04 2.10 2.04 1i7pA1 LEU 187 H -0.13 0.57 0.01 -0.55 8.37 8.26 1i7pA1 LEU 187 HA -0.15 0.02 0.36 -0.75 4.35 3.82 1i7pA1 LEU 187 HB2 -0.11 -0.00 0.04 -0.04 1.64 1.53 1i7pA1 LEU 187 HB3 -0.08 0.10 0.08 -0.04 1.64 1.70 1i7pA1 LEU 187 HG -0.07 0.04 -0.14 -0.04 1.64 1.43 1i7pA1 LEU 187 HD13 -0.10 -0.01 -0.03 -0.04 0.93 0.75 1i7pA1 LEU 187 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.76 1i7pA1 GLN 188 H -0.10 0.43 -0.35 -0.55 8.47 7.90 1i7pA1 GLN 188 HA -0.06 0.06 0.38 -0.75 4.36 3.98 1i7pA1 GLN 188 HB2 -0.06 0.17 0.14 -0.04 2.15 2.35 1i7pA1 GLN 188 HB3 -0.08 0.05 0.11 -0.04 2.02 2.07 1i7pA1 GLN 188 HG2 -0.02 -0.10 -0.02 -0.04 2.40 2.22 1i7pA1 GLN 188 HG3 -0.02 0.08 0.05 -0.04 2.39 2.47 1i7pA1 GLN 188 HE21 0.02 0.25 0.08 -0.04 6.97 7.28 1i7pA1 GLN 188 HE22 0.00 -0.01 0.03 -0.04 7.69 7.67 1i7pA1 VAL 189 H -0.07 0.34 -0.28 -0.55 8.24 7.68 1i7pA1 VAL 189 HA -0.07 -0.00 0.46 -0.75 4.13 3.76 1i7pA1 VAL 189 HB -0.01 0.13 0.13 -0.04 2.12 2.33 1i7pA1 VAL 189 HG13 -0.18 -0.01 -0.16 -0.04 0.97 0.57 1i7pA1 VAL 189 HG23 0.11 0.01 0.00 -0.04 0.95 1.04 1i7pA1 ILE 190 H -0.13 0.65 -0.05 -0.55 8.25 8.17 1i7pA1 ILE 190 HA -0.19 0.05 0.34 -0.75 4.18 3.62 1i7pA1 ILE 190 HB -0.27 0.03 0.11 -0.04 1.89 1.72 1i7pA1 ILE 190 HG12 -0.16 0.42 -0.02 -0.04 1.49 1.69 1i7pA1 ILE 190 HG13 -0.34 -0.08 -0.12 -0.04 1.21 0.63 1i7pA1 ILE 190 HG23 -0.68 -0.00 -0.17 -0.04 0.93 0.04 1i7pA1 ILE 190 HD13 -0.14 -0.01 -0.07 -0.04 0.88 0.62 1i7pA1 ARG 191 H -0.14 0.59 -0.17 -0.55 8.46 8.19 1i7pA1 ARG 191 HA -0.15 0.02 0.41 -0.75 4.34 3.87 1i7pA1 ARG 191 HB2 -0.08 0.15 0.11 -0.04 1.90 2.04 1i7pA1 ARG 191 HB3 -0.06 -0.06 -0.03 -0.04 1.80 1.60 1i7pA1 ARG 191 HG2 -0.08 -0.04 -0.00 -0.04 1.67 1.51 1i7pA1 ARG 191 HG3 -0.12 0.00 0.02 -0.04 1.67 1.53 1i7pA1 ARG 191 HD2 -0.05 0.06 -0.07 -0.04 3.22 3.12 1i7pA1 ARG 191 HD3 -0.03 -0.02 -0.03 -0.04 3.22 3.09 1i7pA1 ALA 192 H -0.07 0.40 -0.28 -0.55 8.40 7.90 1i7pA1 ALA 192 HA -0.02 -0.02 0.41 -0.75 4.34 3.96 1i7pA1 ALA 192 HB3 0.04 0.02 0.12 -0.04 1.41 1.54 1i7pA1 VAL 193 H -0.09 0.54 -0.15 -0.55 8.24 7.98 1i7pA1 VAL 193 HA 0.05 -0.10 0.47 -0.75 4.13 3.79 1i7pA1 VAL 193 HB -0.11 0.14 0.18 -0.04 2.12 2.29 1i7pA1 VAL 193 HG13 -0.01 -0.01 -0.16 -0.04 0.97 0.75 1i7pA1 VAL 193 HG23 -0.18 -0.02 -0.03 -0.04 0.95 0.68 1i7pA1 LEU 194 H -0.16 0.55 0.00 -0.55 8.37 8.22 1i7pA1 LEU 194 HA -0.21 0.12 0.30 -0.75 4.35 3.81 1i7pA1 LEU 194 HB2 -0.31 -0.03 0.05 -0.04 1.64 1.30 1i7pA1 LEU 194 HB3 -0.89 -0.05 0.01 -0.04 1.64 0.66 1i7pA1 LEU 194 HG -0.23 0.22 0.10 -0.04 1.64 1.69 1i7pA1 LEU 194 HD13 -0.25 -0.04 -0.10 -0.04 0.93 0.50 1i7pA1 LEU 194 HD23 -0.13 0.02 -0.07 -0.04 0.89 0.67 1i7pA1 LYS 195 H -0.10 0.53 -0.28 -0.55 8.42 8.01 1i7pA1 LYS 195 HA -0.05 -0.04 0.35 -0.75 4.32 3.83 1i7pA1 LYS 195 HB2 -0.04 0.13 0.08 -0.04 1.87 1.99 1i7pA1 LYS 195 HB3 -0.03 -0.11 -0.03 -0.04 1.79 1.58 1i7pA1 LYS 195 HG2 -0.03 -0.09 0.03 -0.04 1.46 1.32 1i7pA1 LYS 195 HG3 -0.05 0.19 0.04 -0.04 1.46 1.59 1i7pA1 LYS 195 HD2 -0.03 0.02 -0.07 -0.04 1.69 1.56 1i7pA1 LYS 195 HD3 -0.03 -0.06 -0.02 -0.04 1.68 1.53 1i7pA1 LYS 195 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.86 1i7pA1 LYS 195 HE3 -0.03 0.02 -0.10 -0.04 2.99 2.83 1i7pA1 ASP 196 H -0.05 0.46 -0.42 -0.55 8.40 7.84 1i7pA1 ASP 196 HA -0.03 0.09 0.84 -0.75 4.63 4.78 1i7pA1 ASP 196 HB2 -0.03 0.00 0.09 -0.04 2.71 2.73 1i7pA1 ASP 196 HB3 -0.03 0.16 0.28 -0.04 2.70 3.06 1i7pA1 PRO 197 HA 0.01 0.17 0.41 -0.51 4.44 4.52 1i7pA1 PRO 197 HB2 0.02 -0.02 0.02 -0.04 2.28 2.27 1i7pA1 PRO 197 HB3 0.03 0.04 0.12 -0.04 2.02 2.17 1i7pA1 PRO 197 HG2 -0.01 -0.06 0.08 -0.04 2.03 2.00 1i7pA1 PRO 197 HG3 0.00 0.01 0.10 -0.04 2.03 2.10 1i7pA1 PRO 197 HD2 -0.02 0.01 0.32 -0.04 3.68 3.95 1i7pA1 PRO 197 HD3 -0.00 0.28 0.21 -0.04 3.65 4.10 1i7pA1 ASN 198 H -0.06 0.03 -0.37 -0.55 8.53 7.58 1i7pA1 ASN 198 HA -0.15 0.21 0.70 -0.75 4.76 4.76 1i7pA1 ASN 198 HB2 -0.07 -0.02 0.03 -0.04 2.88 2.77 1i7pA1 ASN 198 HB3 -0.10 -0.01 0.14 -0.04 2.79 2.78 1i7pA1 ASN 198 HD21 -0.00 -0.01 -0.02 -0.04 7.03 6.96 1i7pA1 ASN 198 HD22 -0.02 0.00 0.00 -0.04 7.74 7.68 1i7pA1 ASP 199 H -0.12 0.68 -0.26 -0.55 8.40 8.15 1i7pA1 ASP 199 HA -0.16 -0.04 0.78 -0.75 4.63 4.45 1i7pA1 ASP 199 HB2 -0.04 -0.11 0.19 -0.04 2.71 2.71 1i7pA1 ASP 199 HB3 -0.03 0.40 0.29 -0.04 2.70 3.32 1i7pA1 HIS 200 H -0.13 0.10 0.14 -0.55 8.41 7.97 1i7pA1 HIS 200 HA 0.04 0.25 0.64 -0.75 4.63 4.80 1i7pA1 HIS 200 HB2 0.04 -0.03 0.06 -0.04 3.26 3.30 1i7pA1 HIS 200 HB3 0.04 -0.00 0.12 -0.04 3.20 3.32 1i7pA1 HIS 200 HD2 0.03 -0.04 0.03 -0.04 6.97 6.94 1i7pA1 HIS 200 HE1 0.02 -0.00 -0.04 -0.04 7.75 7.68 1i7pA1 THR 201 H 0.09 -0.12 -0.24 -0.55 8.28 7.46 1i7pA1 THR 201 HA 0.14 0.21 0.41 -0.75 4.39 4.39 1i7pA1 THR 201 HB 0.09 -0.03 -0.05 -0.04 4.32 4.29 1i7pA1 THR 201 HG23 0.15 0.01 -0.29 -0.04 1.22 1.05 1i7pA1 VAL 202 H 0.14 0.43 0.36 -0.55 8.24 8.62 1i7pA1 VAL 202 HA 0.04 0.26 1.00 -0.75 4.13 4.67 1i7pA1 VAL 202 HB 0.20 -0.09 0.19 -0.04 2.12 2.37 1i7pA1 VAL 202 HG13 -0.33 -0.02 -0.23 -0.04 0.97 0.34 1i7pA1 VAL 202 HG23 0.08 0.04 0.06 -0.04 0.95 1.10 1i7pA1 CYS 203 H 0.03 0.75 0.24 -0.55 8.50 8.97 1i7pA1 CYS 203 HA 0.17 0.19 0.99 -0.75 4.58 5.18 1i7pA1 CYS 203 HB2 0.13 0.02 0.20 -0.04 2.97 3.28 1i7pA1 CYS 203 HB3 0.11 -0.04 -0.01 -0.04 2.97 3.00 1i7pA1 TYR 204 H 0.34 0.70 0.36 -0.55 8.29 9.13 1i7pA1 TYR 204 HA 0.09 0.14 1.02 -0.75 4.56 5.06 1i7pA1 TYR 204 HB2 0.06 -0.12 0.24 -0.04 3.06 3.21 1i7pA1 TYR 204 HB3 0.07 0.27 0.06 -0.04 2.98 3.34 1i7pA1 TYR 204 HD2 0.05 0.06 -0.21 -0.04 7.15 7.01 1i7pA1 TYR 204 HE2 0.04 0.01 -0.13 -0.04 6.85 6.72 1i7pA1 LEU 205 H 0.12 0.79 0.37 -0.55 8.37 9.10 1i7pA1 LEU 205 HA 0.15 0.24 1.13 -0.75 4.35 5.12 1i7pA1 LEU 205 HB2 0.26 -0.02 -0.04 -0.04 1.64 1.80 1i7pA1 LEU 205 HB3 0.20 0.03 0.18 -0.04 1.64 2.01 1i7pA1 LEU 205 HG 0.09 -0.04 -0.32 -0.04 1.64 1.33 1i7pA1 LEU 205 HD13 0.01 0.02 -0.11 -0.04 0.93 0.80 1i7pA1 LEU 205 HD23 0.03 -0.02 -0.09 -0.04 0.89 0.77 1i7pA1 LEU 206 H 0.14 0.74 0.37 -0.55 8.37 9.08 1i7pA1 LEU 206 HA 0.19 0.17 0.77 -0.75 4.35 4.72 1i7pA1 LEU 206 HB2 0.19 0.13 -0.10 -0.04 1.64 1.81 1i7pA1 LEU 206 HB3 0.15 -0.01 0.16 -0.04 1.64 1.90 1i7pA1 LEU 206 HG 0.20 -0.09 -0.29 -0.04 1.64 1.42 1i7pA1 LEU 206 HD13 0.28 0.02 -0.22 -0.04 0.93 0.96 1i7pA1 LEU 206 HD23 0.17 -0.01 -0.21 -0.04 0.89 0.79 1i7pA1 PHE 207 H 0.21 0.68 0.28 -0.55 8.34 8.96 1i7pA1 PHE 207 HA 0.10 0.14 0.92 -0.75 4.62 5.03 1i7pA1 PHE 207 HB2 0.05 0.02 -0.02 -0.04 3.15 3.15 1i7pA1 PHE 207 HB3 0.14 -0.02 0.18 -0.04 3.06 3.32 1i7pA1 PHE 207 HD2 0.20 0.11 -0.04 -0.04 7.28 7.51 1i7pA1 PHE 207 HE2 0.10 0.09 -0.10 -0.04 7.38 7.43 1i7pA1 PHE 207 HZ 0.06 -0.08 0.05 -0.04 7.32 7.32 1i7pA1 ALA 208 H 0.34 0.76 0.43 -0.55 8.40 9.38 1i7pA1 ALA 208 HA 0.08 0.35 0.99 -0.75 4.34 5.01 1i7pA1 ALA 208 HB3 0.15 -0.02 0.01 -0.04 1.41 1.52 1i7pA1 ASN 209 H -0.02 0.57 0.36 -0.55 8.53 8.89 1i7pA1 ASN 209 HA -0.02 0.04 0.76 -0.75 4.76 4.79 1i7pA1 ASN 209 HB2 -0.22 0.09 -0.12 -0.04 2.88 2.58 1i7pA1 ASN 209 HB3 -0.13 -0.14 0.04 -0.04 2.79 2.51 1i7pA1 ASN 209 HD21 -2.01 0.02 -0.17 -0.04 7.03 4.84 1i7pA1 ASN 209 HD22 -0.72 0.06 -0.36 -0.04 7.74 6.69 1i7pA1 GLN 210 H -0.01 0.17 0.20 -0.55 8.47 8.28 1i7pA1 GLN 210 HA 0.01 0.05 0.52 -0.75 4.36 4.19 1i7pA1 GLN 210 HB2 0.02 -0.01 0.16 -0.04 2.15 2.28 1i7pA1 GLN 210 HB3 0.03 0.05 0.07 -0.04 2.02 2.13 1i7pA1 GLN 210 HG2 0.08 0.03 0.06 -0.04 2.40 2.53 1i7pA1 GLN 210 HG3 0.06 -0.04 0.10 -0.04 2.39 2.47 1i7pA1 GLN 210 HE21 0.10 0.03 0.02 -0.04 6.97 7.08 1i7pA1 GLN 210 HE22 0.08 -0.03 0.04 -0.04 7.69 7.75 1i7pA1 SER 211 H -0.10 0.19 0.01 -0.55 8.46 8.01 1i7pA1 SER 211 HA -0.23 0.33 0.59 -0.75 4.49 4.42 1i7pA1 SER 211 HB2 -0.15 0.03 0.16 -0.04 3.95 3.95 1i7pA1 SER 211 HB3 -0.10 0.15 -0.11 -0.04 3.93 3.84 1i7pA1 GLU 212 H -0.32 0.31 0.15 -0.55 8.60 8.19 1i7pA1 GLU 212 HA -0.32 0.11 0.35 -0.75 4.29 3.69 1i7pA1 GLU 212 HB2 -0.52 0.08 0.14 -0.04 2.09 1.74 1i7pA1 GLU 212 HB3 -0.21 -0.02 0.13 -0.04 1.99 1.84 1i7pA1 GLU 212 HG2 -0.07 0.00 -0.16 -0.04 2.34 2.07 1i7pA1 GLU 212 HG3 -0.06 0.01 0.06 -0.04 2.34 2.31 1i7pA1 LYS 213 H -0.12 0.06 -0.21 -0.55 8.42 7.60 1i7pA1 LYS 213 HA -0.05 0.13 0.37 -0.75 4.32 4.01 1i7pA1 LYS 213 HB2 -0.05 0.02 0.07 -0.04 1.87 1.87 1i7pA1 LYS 213 HB3 -0.04 -0.04 -0.02 -0.04 1.79 1.64 1i7pA1 LYS 213 HG2 -0.01 0.01 -0.02 -0.04 1.46 1.40 1i7pA1 LYS 213 HG3 -0.01 0.03 0.03 -0.04 1.46 1.47 1i7pA1 LYS 213 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.63 1i7pA1 LYS 213 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.62 1i7pA1 LYS 213 HE2 0.00 -0.04 -0.12 -0.04 2.99 2.79 1i7pA1 LYS 213 HE3 0.01 0.00 -0.30 -0.04 2.99 2.66 1i7pA1 ASP 214 H -0.09 0.19 -0.45 -0.55 8.40 7.51 1i7pA1 ASP 214 HA -0.03 0.16 0.55 -0.75 4.63 4.57 1i7pA1 ASP 214 HB2 -0.07 -0.08 0.13 -0.04 2.71 2.65 1i7pA1 ASP 214 HB3 -0.02 -0.03 0.21 -0.04 2.70 2.81 1i7pA1 ILE 215 H -0.11 0.44 -0.48 -0.55 8.25 7.55 1i7pA1 ILE 215 HA -0.29 0.04 0.49 -0.75 4.18 3.67 1i7pA1 ILE 215 HB -0.12 0.01 0.15 -0.04 1.89 1.89 1i7pA1 ILE 215 HG12 -0.22 0.22 0.15 -0.04 1.49 1.60 1i7pA1 ILE 215 HG13 -0.36 -0.02 -0.02 -0.04 1.21 0.78 1i7pA1 ILE 215 HG23 -0.18 0.00 -0.18 -0.04 0.93 0.53 1i7pA1 ILE 215 HD13 -0.33 -0.04 -0.24 -0.04 0.88 0.22 1i7pA1 LEU 216 H 0.15 0.20 0.15 -0.55 8.37 8.32 1i7pA1 LEU 216 HA 0.08 0.03 0.42 -0.75 4.35 4.14 1i7pA1 LEU 216 HB2 0.12 0.02 0.01 -0.04 1.64 1.75 1i7pA1 LEU 216 HB3 0.26 0.04 0.03 -0.04 1.64 1.93 1i7pA1 LEU 216 HG 0.08 0.03 -0.16 -0.04 1.64 1.55 1i7pA1 LEU 216 HD13 0.03 -0.02 -0.06 -0.04 0.93 0.84 1i7pA1 LEU 216 HD23 0.07 -0.00 -0.08 -0.04 0.89 0.83 1i7pA1 LEU 217 H 0.08 0.13 0.13 -0.55 8.37 8.16 1i7pA1 LEU 217 HA 0.07 0.00 0.30 -0.75 4.35 3.96 1i7pA1 LEU 217 HB2 0.08 0.23 -0.25 -0.04 1.64 1.66 1i7pA1 LEU 217 HB3 0.05 -0.04 0.16 -0.04 1.64 1.77 1i7pA1 LEU 217 HG 0.05 -0.08 -0.09 -0.04 1.64 1.49 1i7pA1 LEU 217 HD13 0.02 0.02 -0.11 -0.04 0.93 0.82 1i7pA1 LEU 217 HD23 0.03 0.01 -0.01 -0.04 0.89 0.88 1i7pA1 ARG 218 H 0.10 0.21 -0.20 -0.55 8.46 8.01 1i7pA1 ARG 218 HA 0.22 0.10 0.27 -0.75 4.34 4.17 1i7pA1 ARG 218 HB2 0.04 0.09 -0.04 -0.04 1.90 1.96 1i7pA1 ARG 218 HB3 0.04 0.02 0.06 -0.04 1.80 1.88 1i7pA1 ARG 218 HG2 0.06 -0.01 -0.20 -0.04 1.67 1.47 1i7pA1 ARG 218 HG3 0.10 -0.01 -0.04 -0.04 1.67 1.68 1i7pA1 ARG 218 HD2 -0.21 0.01 -0.02 -0.04 3.22 2.96 1i7pA1 ARG 218 HD3 -0.04 0.01 -0.03 -0.04 3.22 3.12 1i7pA1 PRO 219 HA 0.06 0.10 0.39 -0.51 4.44 4.48 1i7pA1 PRO 219 HB2 0.04 0.02 -0.03 -0.04 2.28 2.26 1i7pA1 PRO 219 HB3 0.04 0.08 0.03 -0.04 2.02 2.12 1i7pA1 PRO 219 HG2 0.03 0.08 0.03 -0.04 2.03 2.12 1i7pA1 PRO 219 HG3 0.03 0.08 0.03 -0.04 2.03 2.12 1i7pA1 PRO 219 HD2 0.05 -0.00 -0.04 -0.04 3.68 3.65 1i7pA1 PRO 219 HD3 0.05 0.10 0.12 -0.04 3.65 3.87 1i7pA1 GLU 220 H 0.06 0.09 -0.37 -0.55 8.60 7.84 1i7pA1 GLU 220 HA 0.05 0.07 0.40 -0.75 4.29 4.06 1i7pA1 GLU 220 HB2 0.05 0.09 0.08 -0.04 2.09 2.27 1i7pA1 GLU 220 HB3 0.03 0.06 -0.03 -0.04 1.99 2.00 1i7pA1 GLU 220 HG2 0.02 0.04 -0.02 -0.04 2.34 2.35 1i7pA1 GLU 220 HG3 0.03 0.03 -0.02 -0.04 2.34 2.34 1i7pA1 LEU 221 H 0.11 0.45 -0.12 -0.55 8.37 8.27 1i7pA1 LEU 221 HA 0.14 0.06 0.42 -0.75 4.35 4.22 1i7pA1 LEU 221 HB2 0.22 0.06 0.11 -0.04 1.64 1.99 1i7pA1 LEU 221 HB3 0.25 -0.01 -0.05 -0.04 1.64 1.79 1i7pA1 LEU 221 HG 0.09 0.11 0.04 -0.04 1.64 1.85 1i7pA1 LEU 221 HD13 0.19 -0.02 -0.13 -0.04 0.93 0.93 1i7pA1 LEU 221 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.83 1i7pA1 GLU 222 H 0.14 0.57 -0.12 -0.55 8.60 8.64 1i7pA1 GLU 222 HA 0.13 0.06 0.49 -0.75 4.29 4.21 1i7pA1 GLU 222 HB2 0.10 0.05 0.08 -0.04 2.09 2.28 1i7pA1 GLU 222 HB3 0.09 -0.02 0.03 -0.04 1.99 2.05 1i7pA1 GLU 222 HG2 0.13 0.01 -0.04 -0.04 2.34 2.40 1i7pA1 GLU 222 HG3 0.20 0.03 -0.02 -0.04 2.34 2.51 1i7pA1 GLU 223 H 0.09 0.42 -0.30 -0.55 8.60 8.27 1i7pA1 GLU 223 HA 0.06 0.03 0.48 -0.75 4.29 4.10 1i7pA1 GLU 223 HB2 0.05 -0.01 0.10 -0.04 2.09 2.19 1i7pA1 GLU 223 HB3 0.06 0.13 0.14 -0.04 1.99 2.28 1i7pA1 GLU 223 HG2 0.04 -0.03 -0.03 -0.04 2.34 2.28 1i7pA1 GLU 223 HG3 0.06 0.02 -0.20 -0.04 2.34 2.17 1i7pA1 LEU 224 H 0.13 0.37 -0.24 -0.55 8.37 8.09 1i7pA1 LEU 224 HA 0.19 0.03 0.39 -0.75 4.35 4.21 1i7pA1 LEU 224 HB2 0.15 0.12 0.10 -0.04 1.64 1.97 1i7pA1 LEU 224 HB3 0.03 0.01 -0.05 -0.04 1.64 1.59 1i7pA1 LEU 224 HG 0.04 0.12 0.05 -0.04 1.64 1.81 1i7pA1 LEU 224 HD13 -0.17 -0.02 -0.08 -0.04 0.93 0.62 1i7pA1 LEU 224 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.82 1i7pA1 ARG 225 H 0.26 0.38 -0.20 -0.55 8.46 8.34 1i7pA1 ARG 225 HA 0.21 0.15 0.35 -0.75 4.34 4.30 1i7pA1 ARG 225 HB2 -0.11 -0.01 0.04 -0.04 1.90 1.77 1i7pA1 ARG 225 HB3 0.07 0.01 0.12 -0.04 1.80 1.96 1i7pA1 ARG 225 HG2 0.02 0.00 -0.36 -0.04 1.67 1.29 1i7pA1 ARG 225 HG3 -0.06 0.06 0.05 -0.04 1.67 1.68 1i7pA1 ARG 225 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.19 1i7pA1 ARG 225 HD3 -0.09 -0.03 0.02 -0.04 3.22 3.07 1i7pA1 ASN 226 H 0.09 0.42 -0.27 -0.55 8.53 8.22 1i7pA1 ASN 226 HA 0.03 0.05 0.51 -0.75 4.76 4.59 1i7pA1 ASN 226 HB2 0.04 0.05 0.14 -0.04 2.88 3.07 1i7pA1 ASN 226 HB3 0.03 0.05 0.08 -0.04 2.79 2.91 1i7pA1 ASN 226 HD21 0.01 -0.05 -0.00 -0.04 7.03 6.94 1i7pA1 ASN 226 HD22 0.01 0.01 -0.05 -0.04 7.74 7.67 1i7pA1 GLU 227 H 0.04 0.37 -0.23 -0.55 8.60 8.22 1i7pA1 GLU 227 HA -0.12 0.08 0.66 -0.75 4.29 4.15 1i7pA1 GLU 227 HB2 -0.09 0.06 0.08 -0.04 2.09 2.10 1i7pA1 GLU 227 HB3 -0.41 -0.04 0.05 -0.04 1.99 1.55 1i7pA1 GLU 227 HG2 -0.05 -0.06 -0.03 -0.04 2.34 2.16 1i7pA1 GLU 227 HG3 0.00 0.20 0.05 -0.04 2.34 2.55 1i7pA1 HIS 228 H 0.11 0.51 -0.18 -0.55 8.41 8.31 1i7pA1 HIS 228 HA 0.05 0.15 0.92 -0.75 4.63 5.00 1i7pA1 HIS 228 HB2 0.10 0.09 0.09 -0.04 3.26 3.50 1i7pA1 HIS 228 HB3 0.06 -0.06 0.14 -0.04 3.20 3.30 1i7pA1 HIS 228 HD2 0.03 0.00 0.00 -0.04 6.97 6.96 1i7pA1 HIS 228 HE1 0.01 -0.07 -0.10 -0.04 7.75 7.55 1i7pA1 SER 229 H 0.05 0.20 -0.11 -0.55 8.46 8.05 1i7pA1 SER 229 HA 0.05 0.21 0.49 -0.75 4.49 4.49 1i7pA1 SER 229 HB2 0.02 0.14 0.17 -0.04 3.95 4.24 1i7pA1 SER 229 HB3 0.02 -0.09 0.09 -0.04 3.93 3.92 1i7pA1 SER 230 H 0.06 0.06 -0.21 -0.55 8.46 7.83 1i7pA1 SER 230 HA 0.02 0.06 0.38 -0.75 4.49 4.20 1i7pA1 SER 230 HB2 0.04 0.00 0.08 -0.04 3.95 4.04 1i7pA1 SER 230 HB3 0.04 -0.06 0.08 -0.04 3.93 3.94 1i7pA1 ARG 231 H 0.11 0.36 -0.33 -0.55 8.46 8.04 1i7pA1 ARG 231 HA 0.03 0.19 1.00 -0.75 4.34 4.81 1i7pA1 ARG 231 HB2 0.08 -0.02 0.05 -0.04 1.90 1.96 1i7pA1 ARG 231 HB3 0.04 0.07 0.23 -0.04 1.80 2.10 1i7pA1 ARG 231 HG2 0.08 0.10 -0.14 -0.04 1.67 1.67 1i7pA1 ARG 231 HG3 0.09 -0.19 -0.28 -0.04 1.67 1.25 1i7pA1 ARG 231 HD2 0.05 0.12 -0.01 -0.04 3.22 3.34 1i7pA1 ARG 231 HD3 0.11 -0.03 -0.00 -0.04 3.22 3.25 1i7pA1 PHE 232 H 0.09 0.39 -0.09 -0.55 8.34 8.17 1i7pA1 PHE 232 HA -0.11 0.26 0.89 -0.75 4.62 4.90 1i7pA1 PHE 232 HB2 -0.02 0.02 -0.18 -0.04 3.15 2.93 1i7pA1 PHE 232 HB3 0.02 0.07 -0.03 -0.04 3.06 3.08 1i7pA1 PHE 232 HD2 -0.01 0.08 -0.23 -0.04 7.28 7.08 1i7pA1 PHE 232 HE2 -0.01 0.03 -0.09 -0.04 7.38 7.28 1i7pA1 PHE 232 HZ -0.04 -0.10 -0.11 -0.04 7.32 7.04 1i7pA1 LYS 233 H -0.19 0.72 0.37 -0.55 8.42 8.76 1i7pA1 LYS 233 HA -0.24 0.11 0.90 -0.75 4.32 4.33 1i7pA1 LYS 233 HB2 -0.11 -0.05 0.17 -0.04 1.87 1.83 1i7pA1 LYS 233 HB3 -0.01 -0.00 0.04 -0.04 1.79 1.77 1i7pA1 LYS 233 HG2 -0.74 0.05 -0.12 -0.04 1.46 0.62 1i7pA1 LYS 233 HG3 -0.26 -0.01 -0.08 -0.04 1.46 1.07 1i7pA1 LYS 233 HD2 -0.07 -0.06 -0.02 -0.04 1.69 1.50 1i7pA1 LYS 233 HD3 -0.15 0.12 -0.43 -0.04 1.68 1.18 1i7pA1 LYS 233 HE2 -0.18 0.03 -0.17 -0.04 2.99 2.63 1i7pA1 LYS 233 HE3 -0.05 -0.07 -0.08 -0.04 2.99 2.75 1i7pA1 LEU 234 H -0.22 0.20 0.19 -0.55 8.37 7.99 1i7pA1 LEU 234 HA -0.23 0.24 1.11 -0.75 4.35 4.70 1i7pA1 LEU 234 HB2 -0.79 0.03 -0.14 -0.04 1.64 0.70 1i7pA1 LEU 234 HB3 -0.34 -0.00 0.08 -0.04 1.64 1.33 1i7pA1 LEU 234 HG -0.64 -0.04 -0.34 -0.04 1.64 0.58 1i7pA1 LEU 234 HD13 -0.28 -0.00 -0.07 -0.04 0.93 0.54 1i7pA1 LEU 234 HD23 -0.06 -0.01 -0.16 -0.04 0.89 0.62 1i7pA1 TRP 235 H -0.08 0.54 0.34 -0.55 7.97 8.22 1i7pA1 TRP 235 HA -0.32 0.07 0.70 -0.75 4.62 4.32 1i7pA1 TRP 235 HB2 -0.29 0.09 -0.13 -0.04 3.23 2.87 1i7pA1 TRP 235 HB3 -0.30 -0.02 0.05 -0.04 3.23 2.92 1i7pA1 TRP 235 HD1 -0.25 -0.05 -0.13 -0.04 7.22 6.75 1i7pA1 TRP 235 HE1 0.02 -0.08 0.03 -0.04 10.20 10.13 1i7pA1 TRP 235 HE3 0.01 0.22 0.16 -0.04 7.59 7.94 1i7pA1 TRP 235 HZ2 -0.02 0.03 0.05 -0.04 7.44 7.46 1i7pA1 TRP 235 HZ3 0.01 -0.01 0.05 -0.04 7.13 7.14 1i7pA1 TRP 235 HH2 -0.13 0.03 0.06 -0.04 7.19 7.11 1i7pA1 TYR 236 H -1.20 0.16 0.21 -0.55 8.29 6.90 1i7pA1 TYR 236 HA -0.05 0.32 1.12 -0.75 4.56 5.19 1i7pA1 TYR 236 HB2 -0.61 -0.09 0.00 -0.04 3.06 2.32 1i7pA1 TYR 236 HB3 -0.02 0.04 0.02 -0.04 2.98 2.97 1i7pA1 TYR 236 HD2 -1.36 0.03 -0.03 -0.04 7.15 5.75 1i7pA1 TYR 236 HE2 -0.15 0.01 -0.10 -0.04 6.85 6.57 1i7pA1 THR 237 H 0.20 0.61 0.33 -0.55 8.28 8.87 1i7pA1 THR 237 HA 0.37 0.32 0.56 -0.75 4.39 4.89 1i7pA1 THR 237 HB 0.28 -0.01 -0.24 -0.04 4.32 4.31 1i7pA1 THR 237 HG23 0.18 -0.04 -0.24 -0.04 1.22 1.08 1i7pA1 VAL 238 H 0.12 0.48 0.17 -0.55 8.24 8.45 1i7pA1 VAL 238 HA -0.07 0.31 0.86 -0.75 4.13 4.47 1i7pA1 VAL 238 HB -0.32 -0.05 -0.24 -0.04 2.12 1.47 1i7pA1 VAL 238 HG13 -0.36 -0.03 -0.37 -0.04 0.97 0.17 1i7pA1 VAL 238 HG23 -0.74 0.02 -0.23 -0.04 0.95 -0.05 1i7pA1 ASP 239 H -0.07 0.34 0.19 -0.55 8.40 8.31 1i7pA1 ASP 239 HA -0.12 -0.02 0.55 -0.75 4.63 4.29 1i7pA1 ASP 239 HB2 -0.04 0.11 0.26 -0.04 2.71 3.00 1i7pA1 ASP 239 HB3 -0.09 -0.00 0.05 -0.04 2.70 2.62 1i7pA1 LYS 240 H -0.14 0.47 0.17 -0.55 8.42 8.37 1i7pA1 LYS 240 HA -0.12 0.14 0.77 -0.75 4.32 4.36 1i7pA1 LYS 240 HB2 -0.13 -0.06 0.31 -0.04 1.87 1.95 1i7pA1 LYS 240 HB3 -0.11 0.02 0.03 -0.04 1.79 1.69 1i7pA1 LYS 240 HG2 -0.06 0.04 0.00 -0.04 1.46 1.40 1i7pA1 LYS 240 HG3 -0.07 -0.05 -0.02 -0.04 1.46 1.28 1i7pA1 LYS 240 HD2 -0.06 -0.03 0.01 -0.04 1.69 1.57 1i7pA1 LYS 240 HD3 -0.03 0.01 0.00 -0.04 1.68 1.62 1i7pA1 LYS 240 HE2 -0.01 -0.03 0.03 -0.04 2.99 2.94 1i7pA1 LYS 240 HE3 -0.06 0.11 -0.13 -0.04 2.99 2.88 1i7pA1 ALA 241 H -0.16 0.20 0.06 -0.55 8.40 7.96 1i7pA1 ALA 241 HA -0.60 0.11 0.72 -0.75 4.34 3.81 1i7pA1 ALA 241 HB3 -0.20 0.04 -0.04 -0.04 1.41 1.17 1i7pA1 PRO 242 HA -0.09 0.08 0.56 -0.51 4.44 4.48 1i7pA1 PRO 242 HB2 -0.00 -0.01 0.04 -0.04 2.28 2.27 1i7pA1 PRO 242 HB3 -0.11 -0.04 0.09 -0.04 2.02 1.92 1i7pA1 PRO 242 HG2 0.13 0.18 -0.14 -0.04 2.03 2.16 1i7pA1 PRO 242 HG3 -0.13 -0.00 0.07 -0.04 2.03 1.93 1i7pA1 PRO 242 HD2 -1.14 0.10 0.16 -0.04 3.68 2.76 1i7pA1 PRO 242 HD3 -0.61 0.03 0.19 -0.04 3.65 3.22 1i7pA1 ASP 243 H -0.00 0.08 0.12 -0.55 8.40 8.05 1i7pA1 ASP 243 HA 0.03 0.12 0.36 -0.75 4.63 4.38 1i7pA1 ASP 243 HB2 0.02 -0.05 0.11 -0.04 2.71 2.74 1i7pA1 ASP 243 HB3 0.02 0.03 0.03 -0.04 2.70 2.75 1i7pA1 ALA 244 H 0.07 0.04 -0.23 -0.55 8.40 7.73 1i7pA1 ALA 244 HA 0.08 0.19 0.81 -0.75 4.34 4.67 1i7pA1 ALA 244 HB3 0.06 -0.01 0.05 -0.04 1.41 1.47 1i7pA1 TRP 245 H 0.19 0.38 -0.01 -0.55 7.97 7.98 1i7pA1 TRP 245 HA -0.01 0.03 0.70 -0.75 4.62 4.58 1i7pA1 TRP 245 HB2 -0.01 0.06 -0.27 -0.04 3.23 2.97 1i7pA1 TRP 245 HB3 0.00 0.10 -0.05 -0.04 3.23 3.24 1i7pA1 TRP 245 HD1 0.04 0.11 -0.30 -0.04 7.22 7.03 1i7pA1 TRP 245 HE1 0.05 0.51 -0.33 -0.04 10.20 10.39 1i7pA1 TRP 245 HE3 -0.01 0.13 0.12 -0.04 7.59 7.79 1i7pA1 TRP 245 HZ2 -0.11 0.00 -0.28 -0.04 7.44 7.01 1i7pA1 TRP 245 HZ3 -0.17 0.01 0.01 -0.04 7.13 6.94 1i7pA1 TRP 245 HH2 -0.51 0.01 -0.08 -0.04 7.19 6.57 1i7pA1 ASP 246 H -0.67 0.10 0.09 -0.55 8.40 7.37 1i7pA1 ASP 246 HA -0.30 0.24 0.86 -0.75 4.63 4.68 1i7pA1 ASP 246 HB2 -0.97 -0.02 0.04 -0.04 2.71 1.72 1i7pA1 ASP 246 HB3 -0.57 0.05 0.14 -0.04 2.70 2.28 1i7pA1 TYR 247 H -1.86 -0.06 -0.15 -0.55 8.29 5.68 1i7pA1 TYR 247 HA -0.49 0.27 0.95 -0.75 4.56 4.54 1i7pA1 TYR 247 HB2 -1.08 -0.01 0.05 -0.04 3.06 1.97 1i7pA1 TYR 247 HB3 -1.07 0.11 0.31 -0.04 2.98 2.30 1i7pA1 TYR 247 HD2 -2.82 -0.01 0.05 -0.04 7.15 4.33 1i7pA1 TYR 247 HE2 -0.59 0.07 -0.01 -0.04 6.85 6.27 1i7pA1 SER 248 H 0.27 0.46 0.27 -0.55 8.46 8.91 1i7pA1 SER 248 HA 0.38 0.17 0.69 -0.75 4.49 4.98 1i7pA1 SER 248 HB2 0.42 0.03 0.09 -0.04 3.95 4.45 1i7pA1 SER 248 HB3 0.33 0.00 0.03 -0.04 3.93 4.26 1i7pA1 GLN 249 H 0.24 0.24 0.19 -0.55 8.47 8.58 1i7pA1 GLN 249 HA 0.12 0.17 0.94 -0.75 4.36 4.83 1i7pA1 GLN 249 HB2 0.11 0.00 -0.05 -0.04 2.15 2.18 1i7pA1 GLN 249 HB3 0.12 -0.03 0.10 -0.04 2.02 2.16 1i7pA1 GLN 249 HG2 -0.01 -0.06 -0.21 -0.04 2.40 2.08 1i7pA1 GLN 249 HG3 -0.05 0.16 0.07 -0.04 2.39 2.53 1i7pA1 GLN 249 HE21 -0.06 -0.06 0.08 -0.04 6.97 6.90 1i7pA1 GLN 249 HE22 -0.09 0.42 0.16 -0.04 7.69 8.14 1i7pA1 GLY 250 H -0.00 0.57 0.11 -0.55 8.43 8.56 1i7pA1 GLY 250 HA2 -0.18 -0.03 0.31 -0.51 4.01 3.59 1i7pA1 GLY 250 HA3 -0.01 0.23 0.85 -0.51 4.01 4.56 1i7pA1 PHE 251 H -0.21 0.09 0.07 -0.55 8.34 7.73 1i7pA1 PHE 251 HA 0.07 -0.02 0.36 -0.75 4.62 4.28 1i7pA1 PHE 251 HB2 0.06 0.06 -0.04 -0.04 3.15 3.19 1i7pA1 PHE 251 HB3 0.07 0.03 0.03 -0.04 3.06 3.15 1i7pA1 PHE 251 HD2 0.05 0.02 -0.03 -0.04 7.28 7.27 1i7pA1 PHE 251 HE2 0.03 -0.01 -0.03 -0.04 7.38 7.33 1i7pA1 PHE 251 HZ 0.02 0.00 -0.02 -0.04 7.32 7.28 1i7pA1 VAL 252 H 0.23 0.01 0.04 -0.55 8.24 7.97 1i7pA1 VAL 252 HA 0.18 0.02 0.26 -0.75 4.13 3.83 1i7pA1 VAL 252 HB 0.12 -0.08 -0.05 -0.04 2.12 2.07 1i7pA1 VAL 252 HG13 0.10 0.03 -0.25 -0.04 0.97 0.81 1i7pA1 VAL 252 HG23 0.15 -0.00 -0.09 -0.04 0.95 0.97 1i7pA1 ASN 253 H 0.14 0.05 0.13 -0.55 8.53 8.30 1i7pA1 ASN 253 HA 0.11 0.32 0.76 -0.75 4.76 5.19 1i7pA1 ASN 253 HB2 0.10 -0.14 0.18 -0.04 2.88 2.97 1i7pA1 ASN 253 HB3 0.13 0.19 -0.15 -0.04 2.79 2.92 1i7pA1 ASN 253 HD21 0.10 0.02 -0.02 -0.04 7.03 7.09 1i7pA1 ASN 253 HD22 0.10 0.07 -0.02 -0.04 7.74 7.84 1i7pA1 GLU 254 H 0.07 0.19 0.14 -0.55 8.60 8.45 1i7pA1 GLU 254 HA 0.06 0.16 0.35 -0.75 4.29 4.11 1i7pA1 GLU 254 HB2 0.05 0.01 0.15 -0.04 2.09 2.26 1i7pA1 GLU 254 HB3 0.04 -0.03 0.08 -0.04 1.99 2.04 1i7pA1 GLU 254 HG2 0.03 0.03 -0.08 -0.04 2.34 2.28 1i7pA1 GLU 254 HG3 0.04 0.09 0.02 -0.04 2.34 2.44 1i7pA1 GLU 255 H 0.06 0.08 -0.06 -0.55 8.60 8.13 1i7pA1 GLU 255 HA 0.01 0.14 0.41 -0.75 4.29 4.10 1i7pA1 GLU 255 HB2 0.04 0.02 0.08 -0.04 2.09 2.19 1i7pA1 GLU 255 HB3 0.07 -0.05 0.05 -0.04 1.99 2.01 1i7pA1 GLU 255 HG2 0.03 0.03 -0.25 -0.04 2.34 2.10 1i7pA1 GLU 255 HG3 0.00 0.04 -0.01 -0.04 2.34 2.33 1i7pA1 MET 256 H 0.10 0.03 -0.31 -0.55 8.47 7.74 1i7pA1 MET 256 HA 0.17 0.09 0.27 -0.75 4.52 4.30 1i7pA1 MET 256 HB2 0.15 -0.06 0.04 -0.04 2.15 2.24 1i7pA1 MET 256 HB3 0.22 0.06 -0.12 -0.04 2.03 2.16 1i7pA1 MET 256 HG2 0.28 0.05 -0.08 -0.04 2.63 2.84 1i7pA1 MET 256 HG3 0.18 -0.06 -0.05 -0.04 2.56 2.58 1i7pA1 MET 256 HE3 0.18 0.02 -0.26 -0.04 2.10 1.99 1i7pA1 ILE 257 H 0.08 0.33 -0.32 -0.55 8.25 7.78 1i7pA1 ILE 257 HA 0.06 0.02 0.27 -0.75 4.18 3.78 1i7pA1 ILE 257 HB 0.06 0.12 0.07 -0.04 1.89 2.10 1i7pA1 ILE 257 HG12 0.08 0.25 -0.02 -0.04 1.49 1.76 1i7pA1 ILE 257 HG13 0.05 -0.06 -0.23 -0.04 1.21 0.93 1i7pA1 ILE 257 HG23 0.06 0.01 -0.22 -0.04 0.93 0.74 1i7pA1 ILE 257 HD13 0.04 -0.02 -0.14 -0.04 0.88 0.71 1i7pA1 ARG 258 H 0.02 0.42 -0.12 -0.55 8.46 8.22 1i7pA1 ARG 258 HA -0.01 0.11 0.39 -0.75 4.34 4.08 1i7pA1 ARG 258 HB2 -0.03 -0.00 0.13 -0.04 1.90 1.96 1i7pA1 ARG 258 HB3 -0.04 -0.03 -0.01 -0.04 1.80 1.68 1i7pA1 ARG 258 HG2 -0.00 0.04 0.02 -0.04 1.67 1.69 1i7pA1 ARG 258 HG3 0.02 0.13 0.05 -0.04 1.67 1.83 1i7pA1 ARG 258 HD2 -0.00 -0.09 -0.06 -0.04 3.22 3.02 1i7pA1 ARG 258 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.14 1i7pA1 ASP 259 H -0.10 0.41 -0.22 -0.55 8.40 7.93 1i7pA1 ASP 259 HA -0.26 0.15 0.69 -0.75 4.63 4.46 1i7pA1 ASP 259 HB2 -0.45 -0.02 0.01 -0.04 2.71 2.21 1i7pA1 ASP 259 HB3 -0.71 -0.05 0.03 -0.04 2.70 1.93 1i7pA1 HIS 260 H -0.07 0.40 -0.17 -0.55 8.41 8.02 1i7pA1 HIS 260 HA -0.05 0.22 0.93 -0.75 4.63 4.98 1i7pA1 HIS 260 HB2 0.02 0.04 -0.05 -0.04 3.26 3.23 1i7pA1 HIS 260 HB3 0.07 -0.03 0.02 -0.04 3.20 3.21 1i7pA1 HIS 260 HD2 -0.32 0.04 -0.07 -0.04 6.97 6.57 1i7pA1 HIS 260 HE1 -0.98 -0.06 -0.08 -0.04 7.75 6.58 1i7pA1 LEU 261 H -0.03 0.40 -0.07 -0.55 8.37 8.13 1i7pA1 LEU 261 HA -0.02 0.10 0.73 -0.75 4.35 4.42 1i7pA1 LEU 261 HB2 -0.02 0.21 0.05 -0.04 1.64 1.84 1i7pA1 LEU 261 HB3 -0.08 0.01 0.04 -0.04 1.64 1.57 1i7pA1 LEU 261 HG 0.08 -0.07 -0.33 -0.04 1.64 1.27 1i7pA1 LEU 261 HD13 -0.04 -0.04 -0.11 -0.04 0.93 0.70 1i7pA1 LEU 261 HD23 0.08 0.02 -0.02 -0.04 0.89 0.93 1i7pA1 PRO 262 HA -0.36 0.13 0.46 -0.51 4.44 4.16 1i7pA1 PRO 262 HB2 -0.17 0.10 -0.07 -0.04 2.28 2.09 1i7pA1 PRO 262 HB3 -0.72 -0.00 -0.02 -0.04 2.02 1.24 1i7pA1 PRO 262 HG2 -0.08 0.03 -0.11 -0.04 2.03 1.84 1i7pA1 PRO 262 HG3 -0.12 -0.03 -0.22 -0.04 2.03 1.62 1i7pA1 PRO 262 HD2 -0.13 -0.01 0.17 -0.04 3.68 3.67 1i7pA1 PRO 262 HD3 -0.62 0.13 0.03 -0.04 3.65 3.15 1i7pA1 PRO 263 HA -0.05 0.13 0.42 -0.51 4.44 4.43 1i7pA1 PRO 263 HB2 -0.07 0.08 0.01 -0.04 2.28 2.26 1i7pA1 PRO 263 HB3 -0.06 0.01 0.10 -0.04 2.02 2.02 1i7pA1 PRO 263 HG2 -0.05 -0.01 -0.01 -0.04 2.03 1.92 1i7pA1 PRO 263 HG3 -0.05 -0.02 0.04 -0.04 2.03 1.97 1i7pA1 PRO 263 HD2 -0.12 0.02 0.15 -0.04 3.68 3.69 1i7pA1 PRO 263 HD3 -0.10 0.17 0.14 -0.04 3.65 3.82 1i7pA1 PRO 264 HA -0.20 0.04 0.37 -0.51 4.44 4.13 1i7pA1 PRO 264 HB2 -0.20 -0.04 -0.03 -0.04 2.28 1.97 1i7pA1 PRO 264 HB3 -0.34 0.13 -0.12 -0.04 2.02 1.65 1i7pA1 PRO 264 HG2 -0.35 0.19 -0.14 -0.04 2.03 1.70 1i7pA1 PRO 264 HG3 -1.39 -0.02 -0.26 -0.04 2.03 0.32 1i7pA1 PRO 264 HD2 -0.18 0.05 0.15 -0.04 3.68 3.67 1i7pA1 PRO 264 HD3 -0.23 0.14 0.14 -0.04 3.65 3.66 1i7pA1 GLY 265 H -0.03 0.30 0.21 -0.55 8.43 8.37 1i7pA1 GLY 265 HA2 -0.03 0.01 0.37 -0.51 4.01 3.84 1i7pA1 GLY 265 HA3 -0.02 0.10 0.49 -0.51 4.01 4.07 1i7pA1 GLU 266 H -0.00 0.15 0.19 -0.55 8.60 8.38 1i7pA1 GLU 266 HA 0.01 0.13 0.50 -0.75 4.29 4.17 1i7pA1 GLU 266 HB2 0.00 -0.03 0.18 -0.04 2.09 2.20 1i7pA1 GLU 266 HB3 0.01 -0.02 0.11 -0.04 1.99 2.05 1i7pA1 GLU 266 HG2 0.02 0.08 0.03 -0.04 2.34 2.43 1i7pA1 GLU 266 HG3 0.01 0.01 0.11 -0.04 2.34 2.43 1i7pA1 GLU 267 H 0.01 0.01 -0.28 -0.55 8.60 7.79 1i7pA1 GLU 267 HA 0.04 0.22 0.68 -0.75 4.29 4.47 1i7pA1 GLU 267 HB2 0.03 0.06 0.03 -0.04 2.09 2.16 1i7pA1 GLU 267 HB3 0.05 -0.10 0.20 -0.04 1.99 2.09 1i7pA1 GLU 267 HG2 0.03 0.07 -0.00 -0.04 2.34 2.40 1i7pA1 GLU 267 HG3 0.02 -0.10 0.00 -0.04 2.34 2.22 1i7pA1 THR 268 H 0.02 0.51 -0.45 -0.55 8.28 7.80 1i7pA1 THR 268 HA 0.03 0.26 1.08 -0.75 4.39 5.01 1i7pA1 THR 268 HB 0.04 -0.03 0.05 -0.04 4.32 4.34 1i7pA1 THR 268 HG23 0.06 0.01 -0.32 -0.04 1.22 0.93 1i7pA1 LEU 269 H -0.02 0.50 0.36 -0.55 8.37 8.66 1i7pA1 LEU 269 HA -0.06 0.26 0.83 -0.75 4.35 4.63 1i7pA1 LEU 269 HB2 -0.18 0.04 -0.09 -0.04 1.64 1.37 1i7pA1 LEU 269 HB3 -0.27 -0.04 0.05 -0.04 1.64 1.34 1i7pA1 LEU 269 HG -0.28 -0.03 -0.47 -0.04 1.64 0.82 1i7pA1 LEU 269 HD13 -0.14 0.03 -0.21 -0.04 0.93 0.58 1i7pA1 LEU 269 HD23 -0.98 -0.02 -0.18 -0.04 0.89 -0.33 1i7pA1 ILE 270 H -0.06 0.65 0.27 -0.55 8.25 8.57 1i7pA1 ILE 270 HA -0.06 0.19 1.02 -0.75 4.18 4.57 1i7pA1 ILE 270 HB -0.09 -0.03 0.16 -0.04 1.89 1.89 1i7pA1 ILE 270 HG12 -0.08 0.07 -0.14 -0.04 1.49 1.30 1i7pA1 ILE 270 HG13 -0.52 -0.03 -0.10 -0.04 1.21 0.52 1i7pA1 ILE 270 HG23 -0.10 -0.03 -0.22 -0.04 0.93 0.55 1i7pA1 ILE 270 HD13 -0.20 0.02 -0.11 -0.04 0.88 0.56 1i7pA1 LEU 271 H 0.00 0.75 0.32 -0.55 8.37 8.89 1i7pA1 LEU 271 HA -0.01 0.19 0.92 -0.75 4.35 4.70 1i7pA1 LEU 271 HB2 0.08 0.16 0.19 -0.04 1.64 2.03 1i7pA1 LEU 271 HB3 0.27 -0.07 -0.06 -0.04 1.64 1.74 1i7pA1 LEU 271 HG -0.10 -0.03 -0.07 -0.04 1.64 1.40 1i7pA1 LEU 271 HD13 -0.22 0.02 -0.28 -0.04 0.93 0.41 1i7pA1 LEU 271 HD23 0.16 0.00 -0.11 -0.04 0.89 0.91 1i7pA1 MET 272 H 0.03 0.55 0.42 -0.55 8.47 8.92 1i7pA1 MET 272 HA 0.10 0.28 1.08 -0.75 4.52 5.23 1i7pA1 MET 272 HB2 -0.02 -0.01 0.04 -0.04 2.15 2.13 1i7pA1 MET 272 HB3 0.02 -0.08 -0.01 -0.04 2.03 1.92 1i7pA1 MET 272 HG2 0.02 0.01 -0.08 -0.04 2.63 2.54 1i7pA1 MET 272 HG3 -0.01 0.02 -0.53 -0.04 2.56 2.00 1i7pA1 MET 272 HE3 -0.05 0.01 -0.24 -0.04 2.10 1.78 1i7pA1 CYS 273 H 0.11 0.59 0.30 -0.55 8.50 8.95 1i7pA1 CYS 273 HA 0.09 0.10 0.61 -0.75 4.58 4.63 1i7pA1 CYS 273 HB2 0.30 0.05 0.00 -0.04 2.97 3.28 1i7pA1 CYS 273 HB3 0.06 0.13 0.23 -0.04 2.97 3.35 1i7pA1 GLY 274 H 0.02 0.39 0.20 -0.55 8.43 8.51 1i7pA1 GLY 274 HA2 0.05 0.11 0.49 -0.51 4.01 4.15 1i7pA1 GLY 274 HA3 0.06 0.02 0.49 -0.51 4.01 4.07 1i7pA1 PRO 275 HA -0.01 0.17 0.50 -0.51 4.44 4.58 1i7pA1 PRO 275 HB2 0.02 -0.16 0.10 -0.04 2.28 2.19 1i7pA1 PRO 275 HB3 -0.01 0.10 0.13 -0.04 2.02 2.20 1i7pA1 PRO 275 HG2 0.04 0.02 0.08 -0.04 2.03 2.13 1i7pA1 PRO 275 HG3 0.02 0.07 0.11 -0.04 2.03 2.19 1i7pA1 PRO 275 HD2 0.05 0.06 0.20 -0.04 3.68 3.95 1i7pA1 PRO 275 HD3 0.06 0.23 0.24 -0.04 3.65 4.14 1i7pA1 PRO 276 HA -0.04 0.08 0.43 -0.51 4.44 4.40 1i7pA1 PRO 276 HB2 -0.01 0.03 0.13 -0.04 2.28 2.39 1i7pA1 PRO 276 HB3 -0.04 0.06 0.11 -0.04 2.02 2.10 1i7pA1 PRO 276 HG2 -0.03 0.05 0.13 -0.04 2.03 2.14 1i7pA1 PRO 276 HG3 -0.03 0.10 0.15 -0.04 2.03 2.20 1i7pA1 PRO 276 HD2 -0.02 0.07 0.25 -0.04 3.68 3.94 1i7pA1 PRO 276 HD3 -0.03 0.15 0.28 -0.04 3.65 4.01 1i7pA1 PRO 277 HA 0.14 0.09 0.43 -0.51 4.44 4.59 1i7pA1 PRO 277 HB2 0.05 -0.01 -0.01 -0.04 2.28 2.27 1i7pA1 PRO 277 HB3 0.14 0.07 0.04 -0.04 2.02 2.23 1i7pA1 PRO 277 HG2 0.05 0.06 0.04 -0.04 2.03 2.13 1i7pA1 PRO 277 HG3 0.08 0.08 0.04 -0.04 2.03 2.19 1i7pA1 PRO 277 HD2 0.01 0.00 -0.12 -0.04 3.68 3.53 1i7pA1 PRO 277 HD3 0.01 0.15 0.13 -0.04 3.65 3.90 1i7pA1 MET 278 H 0.01 0.22 -0.24 -0.55 8.47 7.91 1i7pA1 MET 278 HA -0.03 0.04 0.43 -0.75 4.52 4.20 1i7pA1 MET 278 HB2 0.02 -0.04 0.06 -0.04 2.15 2.15 1i7pA1 MET 278 HB3 0.03 0.14 0.07 -0.04 2.03 2.22 1i7pA1 MET 278 HG2 0.04 0.00 -0.36 -0.04 2.63 2.27 1i7pA1 MET 278 HG3 0.06 -0.04 -0.04 -0.04 2.56 2.49 1i7pA1 MET 278 HE3 0.06 0.02 -0.25 -0.04 2.10 1.88 1i7pA1 ILE 279 H -0.02 0.48 -0.17 -0.55 8.25 8.00 1i7pA1 ILE 279 HA -0.02 -0.01 0.37 -0.75 4.18 3.77 1i7pA1 ILE 279 HB -0.06 0.10 0.05 -0.04 1.89 1.95 1i7pA1 ILE 279 HG12 0.00 -0.02 -0.13 -0.04 1.49 1.31 1i7pA1 ILE 279 HG13 0.00 -0.03 -0.19 -0.04 1.21 0.95 1i7pA1 ILE 279 HG23 -0.07 0.01 -0.16 -0.04 0.93 0.67 1i7pA1 ILE 279 HD13 -0.02 -0.04 -0.09 -0.04 0.88 0.70 1i7pA1 GLN 280 H -0.14 0.63 -0.07 -0.55 8.47 8.35 1i7pA1 GLN 280 HA -0.23 0.05 0.44 -0.75 4.36 3.87 1i7pA1 GLN 280 HB2 -0.30 -0.02 0.08 -0.04 2.15 1.87 1i7pA1 GLN 280 HB3 -0.48 0.02 0.12 -0.04 2.02 1.64 1i7pA1 GLN 280 HG2 -2.02 0.02 -0.28 -0.04 2.40 0.07 1i7pA1 GLN 280 HG3 -0.57 -0.01 -0.01 -0.04 2.39 1.76 1i7pA1 GLN 280 HE21 -0.14 -0.01 -0.02 -0.04 6.97 6.75 1i7pA1 GLN 280 HE22 -0.27 0.01 -0.02 -0.04 7.69 7.37 1i7pA1 PHE 281 H -0.07 0.49 -0.07 -0.55 8.34 8.15 1i7pA1 PHE 281 HA -0.03 0.22 0.91 -0.75 4.62 4.96 1i7pA1 PHE 281 HB2 -0.11 0.09 0.09 -0.04 3.15 3.18 1i7pA1 PHE 281 HB3 -0.07 -0.03 0.03 -0.04 3.06 2.95 1i7pA1 PHE 281 HD2 -0.05 0.04 0.04 -0.04 7.28 7.27 1i7pA1 PHE 281 HE2 -0.02 -0.02 -0.03 -0.04 7.38 7.27 1i7pA1 PHE 281 HZ -0.02 -0.01 -0.03 -0.04 7.32 7.22 1i7pA1 ALA 282 H 0.03 0.43 0.06 -0.55 8.40 8.37 1i7pA1 ALA 282 HA 0.06 0.20 0.91 -0.75 4.34 4.75 1i7pA1 ALA 282 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 1i7pA1 CYS 283 H 0.01 0.32 0.06 -0.55 8.50 8.34 1i7pA1 CYS 283 HA 0.03 0.12 0.57 -0.75 4.58 4.55 1i7pA1 CYS 283 HB2 -0.01 0.10 0.23 -0.04 2.97 3.25 1i7pA1 CYS 283 HB3 -0.00 0.02 -0.07 -0.04 2.97 2.89 1i7pA1 LEU 284 H -0.04 0.57 0.10 -0.55 8.37 8.45 1i7pA1 LEU 284 HA -0.02 0.01 0.28 -0.75 4.35 3.87 1i7pA1 LEU 284 HB2 -0.07 0.19 0.13 -0.04 1.64 1.85 1i7pA1 LEU 284 HB3 -0.04 -0.05 -0.01 -0.04 1.64 1.49 1i7pA1 LEU 284 HG -0.07 0.19 0.04 -0.04 1.64 1.76 1i7pA1 LEU 284 HD13 -0.10 -0.01 -0.03 -0.04 0.93 0.75 1i7pA1 LEU 284 HD23 -0.05 -0.02 -0.07 -0.04 0.89 0.71 1i7pA1 PRO 285 HA 0.02 0.07 0.46 -0.51 4.44 4.47 1i7pA1 PRO 285 HB2 0.05 0.00 -0.05 -0.04 2.28 2.24 1i7pA1 PRO 285 HB3 0.03 0.00 0.05 -0.04 2.02 2.06 1i7pA1 PRO 285 HG2 0.05 0.11 -0.24 -0.04 2.03 1.92 1i7pA1 PRO 285 HG3 0.07 0.07 0.02 -0.04 2.03 2.15 1i7pA1 PRO 285 HD2 -0.01 -0.05 -0.49 -0.04 3.68 3.08 1i7pA1 PRO 285 HD3 -0.04 0.25 0.05 -0.04 3.65 3.86 1i7pA1 ASN 286 H 0.04 0.34 -0.50 -0.55 8.53 7.87 1i7pA1 ASN 286 HA 0.05 0.04 0.61 -0.75 4.76 4.71 1i7pA1 ASN 286 HB2 0.05 0.28 -0.01 -0.04 2.88 3.17 1i7pA1 ASN 286 HB3 0.06 -0.08 -0.21 -0.04 2.79 2.51 1i7pA1 ASN 286 HD21 0.08 -0.08 0.07 -0.04 7.03 7.06 1i7pA1 ASN 286 HD22 0.08 0.56 0.06 -0.04 7.74 8.40 1i7pA1 LEU 287 H 0.03 0.62 -0.06 -0.55 8.37 8.41 1i7pA1 LEU 287 HA 0.11 0.04 0.36 -0.75 4.35 4.10 1i7pA1 LEU 287 HB2 0.02 0.07 0.05 -0.04 1.64 1.74 1i7pA1 LEU 287 HB3 0.05 0.04 -0.09 -0.04 1.64 1.61 1i7pA1 LEU 287 HG -0.01 0.06 -0.09 -0.04 1.64 1.55 1i7pA1 LEU 287 HD13 -0.04 -0.02 -0.22 -0.04 0.93 0.61 1i7pA1 LEU 287 HD23 -0.21 -0.00 -0.10 -0.04 0.89 0.54 1i7pA1 GLU 288 H 0.03 0.45 -0.27 -0.55 8.60 8.27 1i7pA1 GLU 288 HA 0.03 0.12 0.32 -0.75 4.29 4.01 1i7pA1 GLU 288 HB2 0.01 0.02 0.06 -0.04 2.09 2.14 1i7pA1 GLU 288 HB3 0.02 0.11 0.09 -0.04 1.99 2.17 1i7pA1 GLU 288 HG2 0.01 -0.05 -0.05 -0.04 2.34 2.21 1i7pA1 GLU 288 HG3 0.01 0.02 -0.29 -0.04 2.34 2.04 1i7pA1 ARG 289 H 0.03 0.35 -0.22 -0.55 8.46 8.07 1i7pA1 ARG 289 HA 0.02 0.00 0.38 -0.75 4.34 3.98 1i7pA1 ARG 289 HB2 0.04 0.06 0.19 -0.04 1.90 2.14 1i7pA1 ARG 289 HB3 0.03 -0.05 -0.02 -0.04 1.80 1.72 1i7pA1 ARG 289 HG2 0.02 -0.04 0.05 -0.04 1.67 1.66 1i7pA1 ARG 289 HG3 0.03 0.11 0.08 -0.04 1.67 1.85 1i7pA1 ARG 289 HD2 0.03 -0.04 0.01 -0.04 3.22 3.18 1i7pA1 ARG 289 HD3 0.03 -0.04 0.01 -0.04 3.22 3.17 1i7pA1 VAL 290 H 0.06 0.42 -0.37 -0.55 8.24 7.79 1i7pA1 VAL 290 HA 0.01 0.03 0.50 -0.75 4.13 3.91 1i7pA1 VAL 290 HB 0.17 0.06 0.08 -0.04 2.12 2.39 1i7pA1 VAL 290 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.86 1i7pA1 VAL 290 HG23 0.06 -0.00 -0.01 -0.04 0.95 0.96 1i7pA1 GLY 291 H 0.01 0.34 -0.31 -0.55 8.43 7.92 1i7pA1 GLY 291 HA2 -0.04 -0.01 0.21 -0.51 4.01 3.66 1i7pA1 GLY 291 HA3 -0.11 0.16 0.90 -0.51 4.01 4.46 1i7pA1 HIS 292 H 0.07 0.47 0.03 -0.55 8.41 8.43 1i7pA1 HIS 292 HA -0.02 0.10 0.60 -0.75 4.63 4.57 1i7pA1 HIS 292 HB2 -0.01 -0.08 0.01 -0.04 3.26 3.14 1i7pA1 HIS 292 HB3 -0.02 0.05 -0.13 -0.04 3.20 3.06 1i7pA1 HIS 292 HD2 -0.03 0.02 -0.14 -0.04 6.97 6.77 1i7pA1 HIS 292 HE1 -0.03 0.05 -0.17 -0.04 7.75 7.55 1i7pA1 PRO 293 HA 0.02 0.07 0.44 -0.51 4.44 4.46 1i7pA1 PRO 293 HB2 0.01 -0.12 -0.06 -0.04 2.28 2.06 1i7pA1 PRO 293 HB3 0.00 0.01 0.06 -0.04 2.02 2.06 1i7pA1 PRO 293 HG2 -0.01 0.01 0.03 -0.04 2.03 2.03 1i7pA1 PRO 293 HG3 -0.02 0.12 0.03 -0.04 2.03 2.13 1i7pA1 PRO 293 HD2 0.03 0.08 0.15 -0.04 3.68 3.90 1i7pA1 PRO 293 HD3 -0.03 0.34 0.37 -0.04 3.65 4.28 1i7pA1 LYS 294 H 0.01 0.14 0.13 -0.55 8.42 8.14 1i7pA1 LYS 294 HA 0.00 0.15 0.35 -0.75 4.32 4.06 1i7pA1 LYS 294 HB2 -0.01 0.05 0.08 -0.04 1.87 1.94 1i7pA1 LYS 294 HB3 -0.01 0.02 0.09 -0.04 1.79 1.85 1i7pA1 LYS 294 HG2 -0.00 -0.05 0.11 -0.04 1.46 1.48 1i7pA1 LYS 294 HG3 -0.00 0.03 -0.05 -0.04 1.46 1.40 1i7pA1 LYS 294 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 1i7pA1 LYS 294 HD3 -0.02 0.01 0.01 -0.04 1.68 1.65 1i7pA1 LYS 294 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.95 1i7pA1 LYS 294 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.94 1i7pA1 GLU 295 H 0.01 0.03 -0.24 -0.55 8.60 7.86 1i7pA1 GLU 295 HA 0.01 0.13 0.45 -0.75 4.29 4.13 1i7pA1 GLU 295 HB2 0.01 0.04 0.13 -0.04 2.09 2.23 1i7pA1 GLU 295 HB3 0.01 -0.06 0.07 -0.04 1.99 1.97 1i7pA1 GLU 295 HG2 0.01 0.11 -0.30 -0.04 2.34 2.13 1i7pA1 GLU 295 HG3 0.01 0.01 -0.04 -0.04 2.34 2.27 1i7pA1 ARG 296 H 0.01 0.38 -0.72 -0.55 8.46 7.58 1i7pA1 ARG 296 HA -0.01 0.20 0.86 -0.75 4.34 4.63 1i7pA1 ARG 296 HB2 0.03 -0.02 0.04 -0.04 1.90 1.91 1i7pA1 ARG 296 HB3 0.02 0.07 0.26 -0.04 1.80 2.11 1i7pA1 ARG 296 HG2 -0.00 0.10 0.08 -0.04 1.67 1.80 1i7pA1 ARG 296 HG3 0.01 -0.08 -0.43 -0.04 1.67 1.13 1i7pA1 ARG 296 HD2 0.01 -0.09 -0.06 -0.04 3.22 3.03 1i7pA1 ARG 296 HD3 0.01 0.21 -0.03 -0.04 3.22 3.37 1i7pA1 CYS 297 H 0.01 0.47 -0.10 -0.55 8.50 8.33 1i7pA1 CYS 297 HA -0.02 0.24 0.88 -0.75 4.58 4.93 1i7pA1 CYS 297 HB2 -0.02 -0.02 0.03 -0.04 2.97 2.93 1i7pA1 CYS 297 HB3 -0.03 -0.06 -0.09 -0.04 2.97 2.74 1i7pA1 PHE 298 H 0.02 0.63 0.31 -0.55 8.34 8.75 1i7pA1 PHE 298 HA -0.12 0.17 0.92 -0.75 4.62 4.84 1i7pA1 PHE 298 HB2 -0.17 0.06 -0.19 -0.04 3.15 2.82 1i7pA1 PHE 298 HB3 -0.28 -0.02 0.03 -0.04 3.06 2.74 1i7pA1 PHE 298 HD2 -0.47 -0.00 -0.19 -0.04 7.28 6.57 1i7pA1 PHE 298 HE2 -0.31 -0.00 -0.12 -0.04 7.38 6.90 1i7pA1 PHE 298 HZ -0.02 -0.21 -0.00 -0.04 7.32 7.04 1i7pA1 THR 299 H -0.80 0.22 0.15 -0.55 8.28 7.30 1i7pA1 THR 299 HA -0.20 0.22 1.08 -0.75 4.39 4.74 1i7pA1 THR 299 HB -0.29 -0.02 0.14 -0.04 4.32 4.11 1i7pA1 THR 299 HG23 -0.10 0.03 -0.11 -0.04 1.22 1.00 1i7pA1 PHE 300 H 0.09 0.60 0.27 -0.55 8.34 8.75 1i7pA1 PHE 300 HA 0.12 0.11 0.27 -0.75 4.62 4.37 1i7pA1 PHE 300 HB2 0.01 -0.01 0.19 -0.04 3.15 3.30 1i7pA1 PHE 300 HB3 0.02 -0.00 0.09 -0.04 3.06 3.13 1i7pA1 PHE 300 HD2 0.18 0.05 -0.05 -0.04 7.28 7.42 1i7pA1 PHE 300 HE2 0.11 0.09 -0.05 -0.04 7.38 7.49 1i7pA1 PHE 300 HZ 0.09 0.00 -0.08 -0.04 7.32 7.30