============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. PHE 6 1.000 -5.298 -3.003 14.180 -99.200 -91.000 PHE 8 1.000 -3.620 -7.920 12.713 -99.200 -91.000 PHE 11 1.000 -0.909 -10.905 16.789 -99.200 -91.000 TRP 45 1.040 19.963 -10.771 30.802 -99.200 -91.000 TRP6 45 1.020 21.492 -8.976 31.007 -99.200 -91.000 TYR 53 0.840 -3.273 -1.453 10.835 -99.200 -91.000 HIS 58 0.900 -7.312 12.646 10.029 -99.200 -91.000 TRP 60 1.040 -5.457 15.941 17.013 -99.200 -91.000 TRP6 60 1.020 -5.470 18.307 16.999 -99.200 -91.000 PHE 70 1.000 -8.237 5.691 21.160 -99.200 -91.000 PHE 74 1.000 -3.708 -4.964 24.832 -99.200 -91.000 PHE 76 1.000 -1.394 -8.576 29.292 -99.200 -91.000 TYR 82 0.840 14.448 -16.191 35.149 -99.200 -91.000 PHE 93 1.000 -3.291 0.924 22.324 -99.200 -91.000 PHE 94 1.000 3.948 2.550 20.958 -99.200 -91.000 TYR 106 0.840 17.610 -1.578 30.078 -99.200 -91.000 TYR 108 0.840 13.635 5.403 31.036 -99.200 -91.000 PHE 112 1.000 6.817 7.683 27.660 -99.200 -91.000 TYR 121 0.840 9.332 11.565 25.879 -99.200 -91.000 PHE 128 1.000 -2.139 -3.424 30.510 -99.200 -91.000 PHE 131 1.000 12.473 -3.082 38.870 -99.200 -91.000 TRP 135 1.040 9.291 5.765 36.364 -99.200 -91.000 TRP6 135 1.020 11.522 5.419 35.662 -99.200 -91.000 HIS 142 0.900 2.518 0.231 38.452 -99.200 -91.000 PHE 158 1.000 -1.928 -6.093 36.461 -99.200 -91.000 TYR 172 0.840 -10.115 9.821 24.013 -99.200 -91.000 HIS 180 0.900 -14.497 3.742 28.929 -99.200 -91.000 TYR 185 0.840 -4.671 -12.031 34.840 -99.200 -91.000 TYR 192 0.840 -7.184 -6.599 38.962 -99.200 -91.000 TRP 207 1.040 -2.965 12.130 9.458 -99.200 -91.000 TRP6 207 1.020 -4.159 10.363 8.440 -99.200 -91.000 HIS 226 0.900 7.281 -8.461 28.722 -99.200 -91.000 TYR 229 0.840 -1.402 -15.841 24.181 -99.200 -91.000 TRP 231 1.040 -3.748 -4.610 18.994 -99.200 -91.000 TRP6 231 1.020 -1.966 -3.734 17.711 -99.200 -91.000 PHE 233 1.000 -7.097 1.640 16.892 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1axzA1 VAL 1 HA -0.00 0.11 0.20 -0.75 4.13 3.68 1axzA1 VAL 1 HB -0.00 -0.09 0.03 -0.04 2.12 2.02 1axzA1 VAL 1 HG13 0.00 -0.02 0.03 -0.04 0.97 0.95 1axzA1 VAL 1 HG23 -0.00 0.00 -0.41 -0.04 0.95 0.50 1axzA1 GLU 2 H -0.01 0.31 0.12 -0.55 8.60 8.48 1axzA1 GLU 2 HA 0.04 0.10 0.74 -0.75 4.29 4.43 1axzA1 GLU 2 HB2 -0.03 -0.03 0.20 -0.04 2.09 2.20 1axzA1 GLU 2 HB3 0.06 0.01 0.02 -0.04 1.99 2.03 1axzA1 GLU 2 HG2 0.10 0.03 0.01 -0.04 2.34 2.44 1axzA1 GLU 2 HG3 0.05 0.02 -0.01 -0.04 2.34 2.36 1axzA1 THR 3 H 0.04 0.24 0.27 -0.55 8.28 8.28 1axzA1 THR 3 HA 0.02 0.37 1.19 -0.75 4.39 5.21 1axzA1 THR 3 HB 0.01 -0.03 0.10 -0.04 4.32 4.36 1axzA1 THR 3 HG23 -0.02 0.00 -0.05 -0.04 1.22 1.12 1axzA1 ILE 4 H 0.02 0.60 0.42 -0.55 8.25 8.74 1axzA1 ILE 4 HA 0.09 0.13 0.78 -0.75 4.18 4.42 1axzA1 ILE 4 HB 0.16 0.04 -0.08 -0.04 1.89 1.97 1axzA1 ILE 4 HG12 0.24 -0.01 -0.13 -0.04 1.49 1.55 1axzA1 ILE 4 HG13 0.22 0.00 0.13 -0.04 1.21 1.52 1axzA1 ILE 4 HG23 0.21 -0.00 -0.02 -0.04 0.93 1.08 1axzA1 ILE 4 HD13 0.36 -0.01 -0.08 -0.04 0.88 1.11 1axzA1 SER 5 H 0.06 0.29 0.25 -0.55 8.46 8.51 1axzA1 SER 5 HA -0.15 0.26 0.64 -0.75 4.49 4.48 1axzA1 SER 5 HB2 -0.17 0.06 0.26 -0.04 3.95 4.06 1axzA1 SER 5 HB3 -0.11 0.01 0.06 -0.04 3.93 3.84 1axzA1 PHE 6 H -0.50 0.66 0.48 -0.55 8.34 8.42 1axzA1 PHE 6 HA -0.29 0.09 0.57 -0.75 4.62 4.24 1axzA1 PHE 6 HB2 -0.64 -0.02 0.13 -0.04 3.15 2.58 1axzA1 PHE 6 HB3 -0.50 0.11 0.00 -0.04 3.06 2.64 1axzA1 PHE 6 HD2 -0.90 0.03 -0.26 -0.04 7.28 6.12 1axzA1 PHE 6 HE2 -1.26 0.02 -0.19 -0.04 7.38 5.91 1axzA1 PHE 6 HZ -1.70 0.02 -0.14 -0.04 7.32 5.45 1axzA1 SER 7 H -0.33 0.25 0.15 -0.55 8.46 7.98 1axzA1 SER 7 HA -0.12 0.15 0.86 -0.75 4.49 4.62 1axzA1 SER 7 HB2 -0.13 0.05 -0.12 -0.04 3.95 3.70 1axzA1 SER 7 HB3 -0.12 -0.01 0.11 -0.04 3.93 3.86 1axzA1 PHE 8 H 0.13 0.74 0.22 -0.55 8.34 8.88 1axzA1 PHE 8 HA -0.06 0.15 1.02 -0.75 4.62 4.96 1axzA1 PHE 8 HB2 -0.17 -0.04 0.23 -0.04 3.15 3.12 1axzA1 PHE 8 HB3 -0.54 0.16 0.02 -0.04 3.06 2.67 1axzA1 PHE 8 HD2 0.09 0.11 0.04 -0.04 7.28 7.48 1axzA1 PHE 8 HE2 -0.44 -0.02 -0.05 -0.04 7.38 6.84 1axzA1 PHE 8 HZ -0.03 0.02 -0.07 -0.04 7.32 7.19 1axzA1 SER 9 H 0.02 0.21 0.11 -0.55 8.46 8.24 1axzA1 SER 9 HA 0.04 0.03 0.54 -0.75 4.49 4.35 1axzA1 SER 9 HB2 0.02 0.01 0.07 -0.04 3.95 4.01 1axzA1 SER 9 HB3 0.02 0.02 0.08 -0.04 3.93 4.01 1axzA1 GLU 10 H -0.04 0.18 -0.02 -0.55 8.60 8.17 1axzA1 GLU 10 HA -0.03 0.41 0.57 -0.75 4.29 4.48 1axzA1 GLU 10 HB2 0.09 0.08 0.18 -0.04 2.09 2.39 1axzA1 GLU 10 HB3 0.06 0.09 -0.02 -0.04 1.99 2.07 1axzA1 GLU 10 HG2 0.03 -0.17 -0.10 -0.04 2.34 2.06 1axzA1 GLU 10 HG3 0.06 0.02 -0.30 -0.04 2.34 2.08 1axzA1 PHE 11 H 0.20 0.61 0.24 -0.55 8.34 8.84 1axzA1 PHE 11 HA 0.06 0.09 0.94 -0.75 4.62 4.95 1axzA1 PHE 11 HB2 0.02 0.03 -0.21 -0.04 3.15 2.95 1axzA1 PHE 11 HB3 -0.04 -0.02 -0.15 -0.04 3.06 2.81 1axzA1 PHE 11 HD2 -0.13 0.09 -0.05 -0.04 7.28 7.15 1axzA1 PHE 11 HE2 0.02 -0.04 -0.40 -0.04 7.38 6.92 1axzA1 PHE 11 HZ 0.32 -0.01 -0.32 -0.04 7.32 7.27 1axzA1 GLU 12 H 0.15 0.13 0.12 -0.55 8.60 8.46 1axzA1 GLU 12 HA 0.09 0.25 0.84 -0.75 4.29 4.72 1axzA1 GLU 12 HB2 0.09 0.02 -0.00 -0.04 2.09 2.16 1axzA1 GLU 12 HB3 0.11 -0.09 0.14 -0.04 1.99 2.10 1axzA1 GLU 12 HG2 0.07 -0.07 -0.04 -0.04 2.34 2.25 1axzA1 GLU 12 HG3 0.06 0.22 -0.30 -0.04 2.34 2.28 1axzA1 PRO 13 HA 0.03 0.00 0.46 -0.51 4.44 4.42 1axzA1 PRO 13 HB2 0.03 -0.01 0.05 -0.04 2.28 2.31 1axzA1 PRO 13 HB3 0.02 0.06 0.05 -0.04 2.02 2.12 1axzA1 PRO 13 HG2 0.04 -0.04 -0.04 -0.04 2.03 1.95 1axzA1 PRO 13 HG3 0.04 0.17 -0.24 -0.04 2.03 1.97 1axzA1 PRO 13 HD2 0.05 0.07 0.20 -0.04 3.68 3.96 1axzA1 PRO 13 HD3 0.08 0.29 0.23 -0.04 3.65 4.20 1axzA1 GLY 14 H 0.01 0.14 0.19 -0.55 8.43 8.22 1axzA1 GLY 14 HA2 0.01 0.02 0.35 -0.51 4.01 3.87 1axzA1 GLY 14 HA3 0.02 0.10 0.46 -0.51 4.01 4.08 1axzA1 ASN 15 H 0.04 0.35 -0.29 -0.55 8.53 8.08 1axzA1 ASN 15 HA 0.04 0.03 0.46 -0.75 4.76 4.54 1axzA1 ASN 15 HB2 0.11 -0.05 0.13 -0.04 2.88 3.02 1axzA1 ASN 15 HB3 0.08 0.13 0.12 -0.04 2.79 3.08 1axzA1 ASN 15 HD21 -0.01 -0.05 -0.00 -0.04 7.03 6.93 1axzA1 ASN 15 HD22 0.04 0.40 0.17 -0.04 7.74 8.30 1axzA1 ASP 16 H 0.03 0.12 0.20 -0.55 8.40 8.20 1axzA1 ASP 16 HA -0.01 0.30 0.88 -0.75 4.63 5.05 1axzA1 ASP 16 HB2 -0.02 0.02 0.22 -0.04 2.71 2.89 1axzA1 ASP 16 HB3 -0.01 0.07 0.11 -0.04 2.70 2.83 1axzA1 ASN 17 H 0.05 0.06 -0.28 -0.55 8.53 7.81 1axzA1 ASN 17 HA -0.07 0.21 0.80 -0.75 4.76 4.94 1axzA1 ASN 17 HB2 0.27 -0.01 0.06 -0.04 2.88 3.16 1axzA1 ASN 17 HB3 0.31 -0.01 0.14 -0.04 2.79 3.18 1axzA1 ASN 17 HD21 0.09 0.03 0.02 -0.04 7.03 7.12 1axzA1 ASN 17 HD22 0.19 -0.00 0.03 -0.04 7.74 7.92 1axzA1 LEU 18 H -0.02 0.23 -0.22 -0.55 8.37 7.82 1axzA1 LEU 18 HA -0.02 0.25 0.93 -0.75 4.35 4.76 1axzA1 LEU 18 HB2 -0.06 0.00 -0.03 -0.04 1.64 1.51 1axzA1 LEU 18 HB3 -0.04 0.03 -0.16 -0.04 1.64 1.43 1axzA1 LEU 18 HG -0.22 -0.14 -0.38 -0.04 1.64 0.86 1axzA1 LEU 18 HD13 -0.28 -0.00 -0.13 -0.04 0.93 0.49 1axzA1 LEU 18 HD23 0.01 0.04 -0.15 -0.04 0.89 0.75 1axzA1 THR 19 H -0.02 0.81 0.21 -0.55 8.28 8.73 1axzA1 THR 19 HA -0.04 0.13 0.81 -0.75 4.39 4.53 1axzA1 THR 19 HB -0.03 -0.06 0.13 -0.04 4.32 4.32 1axzA1 THR 19 HG23 -0.03 0.01 -0.15 -0.04 1.22 1.00 1axzA1 LEU 20 H -0.04 0.19 0.11 -0.55 8.37 8.08 1axzA1 LEU 20 HA -0.06 0.19 0.87 -0.75 4.35 4.59 1axzA1 LEU 20 HB2 -0.05 -0.04 0.12 -0.04 1.64 1.62 1axzA1 LEU 20 HB3 -0.06 0.20 -0.07 -0.04 1.64 1.67 1axzA1 LEU 20 HG -0.10 -0.01 -0.22 -0.04 1.64 1.27 1axzA1 LEU 20 HD13 -0.07 0.01 -0.32 -0.04 0.93 0.50 1axzA1 LEU 20 HD23 -0.06 0.01 -0.06 -0.04 0.89 0.74 1axzA1 GLN 21 H -0.06 0.66 0.39 -0.55 8.47 8.91 1axzA1 GLN 21 HA -0.04 0.18 0.92 -0.75 4.36 4.66 1axzA1 GLN 21 HB2 -0.04 -0.08 0.02 -0.04 2.15 2.01 1axzA1 GLN 21 HB3 -0.04 -0.03 0.07 -0.04 2.02 1.98 1axzA1 GLN 21 HG2 -0.03 0.06 -0.19 -0.04 2.40 2.20 1axzA1 GLN 21 HG3 -0.03 0.01 -0.51 -0.04 2.39 1.82 1axzA1 GLN 21 HE21 -0.01 0.46 0.08 -0.04 6.97 7.46 1axzA1 GLN 21 HE22 -0.02 -0.06 -0.07 -0.04 7.69 7.49 1axzA1 GLY 22 H -0.05 0.12 0.18 -0.55 8.43 8.14 1axzA1 GLY 22 HA2 -0.06 0.01 0.44 -0.51 4.01 3.89 1axzA1 GLY 22 HA3 -0.07 0.12 0.60 -0.51 4.01 4.15 1axzA1 ALA 23 H -0.07 0.68 0.57 -0.55 8.40 9.03 1axzA1 ALA 23 HA -0.05 0.09 0.46 -0.75 4.34 4.08 1axzA1 ALA 23 HB3 -0.05 -0.04 0.05 -0.04 1.41 1.34 1axzA1 ALA 24 H -0.07 0.16 -0.01 -0.55 8.40 7.94 1axzA1 ALA 24 HA -0.08 0.22 0.39 -0.75 4.34 4.11 1axzA1 ALA 24 HB3 -0.10 -0.07 0.03 -0.04 1.41 1.23 1axzA1 LEU 25 H -0.09 0.46 0.21 -0.55 8.37 8.40 1axzA1 LEU 25 HA -0.06 0.07 0.69 -0.75 4.35 4.29 1axzA1 LEU 25 HB2 -0.04 0.16 -0.17 -0.04 1.64 1.56 1axzA1 LEU 25 HB3 -0.04 0.02 -0.01 -0.04 1.64 1.57 1axzA1 LEU 25 HG -0.02 0.01 -0.04 -0.04 1.64 1.54 1axzA1 LEU 25 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.82 1axzA1 LEU 25 HD23 -0.02 -0.05 -0.40 -0.04 0.89 0.38 1axzA1 ILE 26 H -0.04 0.19 0.13 -0.55 8.25 7.97 1axzA1 ILE 26 HA -0.07 0.26 0.95 -0.75 4.18 4.57 1axzA1 ILE 26 HB -0.01 -0.09 0.06 -0.04 1.89 1.82 1axzA1 ILE 26 HG12 -0.19 0.02 -0.19 -0.04 1.49 1.09 1axzA1 ILE 26 HG13 -0.11 -0.04 -0.23 -0.04 1.21 0.78 1axzA1 ILE 26 HG23 0.08 0.03 -0.48 -0.04 0.93 0.51 1axzA1 ILE 26 HD13 -0.01 -0.02 -0.16 -0.04 0.88 0.66 1axzA1 THR 27 H 0.01 0.59 0.24 -0.55 8.28 8.57 1axzA1 THR 27 HA 0.01 0.17 0.61 -0.75 4.39 4.44 1axzA1 THR 27 HB 0.03 -0.06 0.18 -0.04 4.32 4.42 1axzA1 THR 27 HG23 0.01 0.08 0.01 -0.04 1.22 1.28 1axzA1 GLN 28 H 0.03 0.17 0.20 -0.55 8.47 8.32 1axzA1 GLN 28 HA 0.04 0.15 0.46 -0.75 4.36 4.26 1axzA1 GLN 28 HB2 0.03 -0.02 0.10 -0.04 2.15 2.22 1axzA1 GLN 28 HB3 0.03 0.05 0.10 -0.04 2.02 2.16 1axzA1 GLN 28 HG2 0.02 -0.04 0.13 -0.04 2.40 2.47 1axzA1 GLN 28 HG3 0.02 0.02 0.07 -0.04 2.39 2.46 1axzA1 GLN 28 HE21 0.02 0.01 0.03 -0.04 6.97 6.99 1axzA1 GLN 28 HE22 0.02 -0.01 0.04 -0.04 7.69 7.69 1axzA1 SER 29 H 0.05 -0.02 -0.21 -0.55 8.46 7.73 1axzA1 SER 29 HA 0.06 0.18 0.58 -0.75 4.49 4.55 1axzA1 SER 29 HB2 0.08 0.06 0.11 -0.04 3.95 4.16 1axzA1 SER 29 HB3 0.06 0.00 0.06 -0.04 3.93 4.01 1axzA1 GLY 30 H 0.08 0.35 -0.55 -0.55 8.43 7.77 1axzA1 GLY 30 HA2 0.14 0.41 0.35 -0.51 4.01 4.40 1axzA1 GLY 30 HA3 0.14 0.08 0.59 -0.51 4.01 4.30 1axzA1 VAL 31 H 0.10 -0.08 -0.09 -0.55 8.24 7.63 1axzA1 VAL 31 HA 0.18 0.31 0.91 -0.75 4.13 4.77 1axzA1 VAL 31 HB 0.05 -0.12 0.02 -0.04 2.12 2.02 1axzA1 VAL 31 HG13 -0.17 0.02 -0.26 -0.04 0.97 0.51 1axzA1 VAL 31 HG23 0.25 0.02 -0.18 -0.04 0.95 1.00 1axzA1 LEU 32 H -0.09 0.74 0.31 -0.55 8.37 8.78 1axzA1 LEU 32 HA -0.25 0.19 0.85 -0.75 4.35 4.39 1axzA1 LEU 32 HB2 -1.30 -0.01 -0.01 -0.04 1.64 0.28 1axzA1 LEU 32 HB3 -0.58 0.03 0.23 -0.04 1.64 1.28 1axzA1 LEU 32 HG -0.33 -0.06 -0.30 -0.04 1.64 0.91 1axzA1 LEU 32 HD13 -0.32 0.04 -0.24 -0.04 0.93 0.37 1axzA1 LEU 32 HD23 -0.59 -0.01 -0.12 -0.04 0.89 0.13 1axzA1 GLN 33 H -0.11 0.72 0.26 -0.55 8.47 8.79 1axzA1 GLN 33 HA -0.08 0.05 0.82 -0.75 4.36 4.39 1axzA1 GLN 33 HB2 -0.05 0.04 0.15 -0.04 2.15 2.26 1axzA1 GLN 33 HB3 -0.03 0.13 -0.01 -0.04 2.02 2.07 1axzA1 GLN 33 HG2 -0.03 -0.04 -0.09 -0.04 2.40 2.19 1axzA1 GLN 33 HG3 -0.04 -0.01 -0.15 -0.04 2.39 2.15 1axzA1 GLN 33 HE21 0.01 0.02 -0.04 -0.04 6.97 6.92 1axzA1 GLN 33 HE22 0.01 -0.02 -0.06 -0.04 7.69 7.58 1axzA1 LEU 34 H -0.06 0.58 0.21 -0.55 8.37 8.54 1axzA1 LEU 34 HA -0.11 -0.00 0.32 -0.75 4.35 3.81 1axzA1 LEU 34 HB2 -0.02 0.08 0.13 -0.04 1.64 1.79 1axzA1 LEU 34 HB3 -0.10 -0.01 -0.07 -0.04 1.64 1.41 1axzA1 LEU 34 HG -0.17 0.04 -0.08 -0.04 1.64 1.39 1axzA1 LEU 34 HD13 -0.18 -0.02 -0.25 -0.04 0.93 0.45 1axzA1 LEU 34 HD23 -0.19 0.01 -0.25 -0.04 0.89 0.42 1axzA1 THR 35 H 0.05 0.07 -0.12 -0.55 8.28 7.74 1axzA1 THR 35 HA -0.00 0.15 0.71 -0.75 4.39 4.49 1axzA1 THR 35 HB 0.10 0.07 -0.05 -0.04 4.32 4.39 1axzA1 THR 35 HG23 0.01 -0.04 -0.44 -0.04 1.22 0.72 1axzA1 LYS 36 H -0.00 0.05 0.01 -0.55 8.42 7.93 1axzA1 LYS 36 HA -0.01 0.12 0.31 -0.75 4.32 3.99 1axzA1 LYS 36 HB2 -0.03 0.04 0.08 -0.04 1.87 1.92 1axzA1 LYS 36 HB3 -0.02 -0.03 0.03 -0.04 1.79 1.73 1axzA1 LYS 36 HG2 -0.00 -0.05 -0.44 -0.04 1.46 0.93 1axzA1 LYS 36 HG3 -0.02 0.07 -0.04 -0.04 1.46 1.43 1axzA1 LYS 36 HD2 -0.05 0.04 -0.03 -0.04 1.69 1.60 1axzA1 LYS 36 HD3 -0.05 -0.02 -0.09 -0.04 1.68 1.47 1axzA1 LYS 36 HE2 -0.04 -0.01 -0.05 -0.04 2.99 2.85 1axzA1 LYS 36 HE3 -0.01 -0.08 -0.12 -0.04 2.99 2.73 1axzA1 ILE 37 H 0.01 0.25 0.13 -0.55 8.25 8.09 1axzA1 ILE 37 HA 0.04 0.11 0.74 -0.75 4.18 4.31 1axzA1 ILE 37 HB 0.01 -0.03 0.08 -0.04 1.89 1.91 1axzA1 ILE 37 HG12 0.01 0.08 -0.14 -0.04 1.49 1.40 1axzA1 ILE 37 HG13 0.01 -0.03 -0.08 -0.04 1.21 1.07 1axzA1 ILE 37 HG23 0.02 0.06 -0.30 -0.04 0.93 0.67 1axzA1 ILE 37 HD13 0.02 0.01 -0.17 -0.04 0.88 0.70 1axzA1 ASN 38 H 0.05 0.72 0.13 -0.55 8.53 8.88 1axzA1 ASN 38 HA 0.02 0.11 0.45 -0.75 4.76 4.59 1axzA1 ASN 38 HB2 0.06 -0.01 0.06 -0.04 2.88 2.95 1axzA1 ASN 38 HB3 0.04 -0.13 0.14 -0.04 2.79 2.80 1axzA1 ASN 38 HD21 0.11 -0.03 -0.10 -0.04 7.03 6.97 1axzA1 ASN 38 HD22 0.12 0.01 -0.15 -0.04 7.74 7.68 1axzA1 GLN 39 H 0.02 0.16 0.16 -0.55 8.47 8.26 1axzA1 GLN 39 HA 0.02 0.17 0.45 -0.75 4.36 4.24 1axzA1 GLN 39 HB2 0.02 0.05 0.10 -0.04 2.15 2.27 1axzA1 GLN 39 HB3 0.01 0.03 0.13 -0.04 2.02 2.16 1axzA1 GLN 39 HG2 0.02 -0.07 0.11 -0.04 2.40 2.43 1axzA1 GLN 39 HG3 0.02 0.03 -0.10 -0.04 2.39 2.30 1axzA1 GLN 39 HE21 0.01 0.02 0.01 -0.04 6.97 6.97 1axzA1 GLN 39 HE22 0.01 -0.01 0.04 -0.04 7.69 7.69 1axzA1 ASN 40 H 0.03 0.00 -0.28 -0.55 8.53 7.74 1axzA1 ASN 40 HA 0.02 0.17 0.49 -0.75 4.76 4.70 1axzA1 ASN 40 HB2 0.04 0.07 0.10 -0.04 2.88 3.04 1axzA1 ASN 40 HB3 0.04 -0.00 0.04 -0.04 2.79 2.83 1axzA1 ASN 40 HD21 0.09 0.03 -0.05 -0.04 7.03 7.06 1axzA1 ASN 40 HD22 0.06 0.04 -0.02 -0.04 7.74 7.78 1axzA1 GLY 41 H 0.03 0.40 -0.70 -0.55 8.43 7.61 1axzA1 GLY 41 HA2 0.02 0.06 0.18 -0.51 4.01 3.76 1axzA1 GLY 41 HA3 0.02 0.11 0.45 -0.51 4.01 4.08 1axzA1 MET 42 H 0.05 -0.08 -0.38 -0.55 8.47 7.51 1axzA1 MET 42 HA 0.01 0.23 0.68 -0.75 4.52 4.69 1axzA1 MET 42 HB2 0.12 -0.13 -0.06 -0.04 2.15 2.03 1axzA1 MET 42 HB3 0.16 0.12 -0.02 -0.04 2.03 2.24 1axzA1 MET 42 HG2 0.04 0.04 -0.26 -0.04 2.63 2.41 1axzA1 MET 42 HG3 0.09 -0.03 -0.08 -0.04 2.56 2.50 1axzA1 MET 42 HE3 -0.01 -0.00 -0.05 -0.04 2.10 2.00 1axzA1 PRO 43 HA 0.08 0.16 0.61 -0.51 4.44 4.78 1axzA1 PRO 43 HB2 0.12 0.08 -0.21 -0.04 2.28 2.22 1axzA1 PRO 43 HB3 0.04 -0.01 -0.22 -0.04 2.02 1.78 1axzA1 PRO 43 HG2 0.24 0.02 -0.08 -0.04 2.03 2.17 1axzA1 PRO 43 HG3 0.04 0.06 -0.03 -0.04 2.03 2.05 1axzA1 PRO 43 HD2 -0.03 0.08 0.18 -0.04 3.68 3.87 1axzA1 PRO 43 HD3 -0.00 0.17 0.12 -0.04 3.65 3.90 1axzA1 ALA 44 H 0.08 0.67 0.21 -0.55 8.40 8.81 1axzA1 ALA 44 HA 0.19 0.04 0.71 -0.75 4.34 4.53 1axzA1 ALA 44 HB3 -0.01 -0.01 -0.04 -0.04 1.41 1.31 1axzA1 TRP 45 H 0.46 0.02 0.08 -0.55 7.97 7.98 1axzA1 TRP 45 HA 0.04 0.09 0.50 -0.75 4.62 4.50 1axzA1 TRP 45 HB2 -0.02 0.20 -0.02 -0.04 3.23 3.36 1axzA1 TRP 45 HB3 -0.04 -0.11 -0.08 -0.04 3.23 2.96 1axzA1 TRP 45 HD1 -0.03 0.03 0.10 -0.04 7.22 7.28 1axzA1 TRP 45 HE1 -0.02 0.04 -0.01 -0.04 10.20 10.16 1axzA1 TRP 45 HE3 -0.02 0.18 -0.41 -0.04 7.59 7.29 1axzA1 TRP 45 HZ2 -0.02 0.01 -0.05 -0.04 7.44 7.35 1axzA1 TRP 45 HZ3 -0.03 0.19 -0.20 -0.04 7.13 7.04 1axzA1 TRP 45 HH2 -0.02 0.02 -0.05 -0.04 7.19 7.10 1axzA1 ASP 46 H 0.32 0.54 0.03 -0.55 8.40 8.74 1axzA1 ASP 46 HA 0.22 0.04 0.26 -0.75 4.63 4.39 1axzA1 ASP 46 HB2 -0.77 -0.04 -0.22 -0.04 2.71 1.63 1axzA1 ASP 46 HB3 -0.72 0.12 0.02 -0.04 2.70 2.08 1axzA1 SER 47 H 0.04 0.07 -0.08 -0.55 8.46 7.94 1axzA1 SER 47 HA -0.09 0.22 0.99 -0.75 4.49 4.86 1axzA1 SER 47 HB2 -0.05 0.14 -0.21 -0.04 3.95 3.80 1axzA1 SER 47 HB3 0.02 0.03 0.05 -0.04 3.93 3.99 1axzA1 THR 48 H -0.08 0.27 0.25 -0.55 8.28 8.17 1axzA1 THR 48 HA -0.09 0.31 1.05 -0.75 4.39 4.90 1axzA1 THR 48 HB -0.12 -0.02 0.09 -0.04 4.32 4.23 1axzA1 THR 48 HG23 -0.13 0.05 -0.14 -0.04 1.22 0.96 1axzA1 GLY 49 H -0.10 0.60 0.33 -0.55 8.43 8.71 1axzA1 GLY 49 HA2 -0.08 0.11 0.96 -0.51 4.01 4.49 1axzA1 GLY 49 HA3 -0.08 0.34 0.53 -0.51 4.01 4.29 1axzA1 ARG 50 H -0.07 0.50 0.37 -0.55 8.46 8.70 1axzA1 ARG 50 HA -0.08 0.25 1.08 -0.75 4.34 4.84 1axzA1 ARG 50 HB2 -0.00 -0.04 -0.12 -0.04 1.90 1.70 1axzA1 ARG 50 HB3 0.07 0.10 0.06 -0.04 1.80 1.99 1axzA1 ARG 50 HG2 -0.12 0.07 -0.16 -0.04 1.67 1.42 1axzA1 ARG 50 HG3 -0.08 -0.18 -0.39 -0.04 1.67 0.97 1axzA1 ARG 50 HD2 -0.08 -0.08 -0.13 -0.04 3.22 2.89 1axzA1 ARG 50 HD3 -0.00 0.01 -0.20 -0.04 3.22 2.99 1axzA1 THR 51 H -0.07 0.64 0.33 -0.55 8.28 8.64 1axzA1 THR 51 HA -0.05 0.35 0.93 -0.75 4.39 4.86 1axzA1 THR 51 HB -0.21 -0.07 0.08 -0.04 4.32 4.08 1axzA1 THR 51 HG23 -0.03 -0.01 -0.22 -0.04 1.22 0.92 1axzA1 LEU 52 H 0.01 0.62 0.28 -0.55 8.37 8.72 1axzA1 LEU 52 HA 0.08 0.24 1.13 -0.75 4.35 5.05 1axzA1 LEU 52 HB2 -0.01 -0.03 0.05 -0.04 1.64 1.61 1axzA1 LEU 52 HB3 -0.01 0.11 -0.01 -0.04 1.64 1.68 1axzA1 LEU 52 HG -0.09 0.01 -0.25 -0.04 1.64 1.26 1axzA1 LEU 52 HD13 0.07 -0.02 -0.43 -0.04 0.93 0.51 1axzA1 LEU 52 HD23 0.03 0.00 -0.14 -0.04 0.89 0.73 1axzA1 TYR 53 H 0.22 0.54 0.33 -0.55 8.29 8.83 1axzA1 TYR 53 HA -0.17 0.11 0.65 -0.75 4.56 4.39 1axzA1 TYR 53 HB2 -0.48 -0.02 0.13 -0.04 3.06 2.66 1axzA1 TYR 53 HB3 -0.12 0.02 0.20 -0.04 2.98 3.04 1axzA1 TYR 53 HD2 -0.25 0.14 0.08 -0.04 7.15 7.08 1axzA1 TYR 53 HE2 -0.02 -0.01 0.02 -0.04 6.85 6.79 1axzA1 ALA 54 H -0.55 0.57 0.25 -0.55 8.40 8.12 1axzA1 ALA 54 HA -0.19 0.08 0.33 -0.75 4.34 3.81 1axzA1 ALA 54 HB3 -0.23 -0.03 -0.02 -0.04 1.41 1.08 1axzA1 LYS 55 H -0.90 0.07 -0.34 -0.55 8.42 6.69 1axzA1 LYS 55 HA -0.12 0.23 1.00 -0.75 4.32 4.68 1axzA1 LYS 55 HB2 -0.03 -0.08 0.05 -0.04 1.87 1.76 1axzA1 LYS 55 HB3 0.08 0.11 0.02 -0.04 1.79 1.96 1axzA1 LYS 55 HG2 -0.11 0.08 -0.04 -0.04 1.46 1.35 1axzA1 LYS 55 HG3 -0.29 -0.08 -0.15 -0.04 1.46 0.89 1axzA1 LYS 55 HD2 0.12 0.03 0.01 -0.04 1.69 1.81 1axzA1 LYS 55 HD3 0.02 -0.01 0.01 -0.04 1.68 1.67 1axzA1 LYS 55 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 1axzA1 LYS 55 HE3 0.14 -0.02 0.02 -0.04 2.99 3.09 1axzA1 PRO 56 HA 0.14 0.20 0.60 -0.51 4.44 4.87 1axzA1 PRO 56 HB2 0.39 -0.02 -0.08 -0.04 2.28 2.53 1axzA1 PRO 56 HB3 0.07 -0.02 -0.00 -0.04 2.02 2.03 1axzA1 PRO 56 HG2 0.06 -0.00 0.04 -0.04 2.03 2.08 1axzA1 PRO 56 HG3 -0.16 0.01 0.03 -0.04 2.03 1.88 1axzA1 PRO 56 HD2 -0.02 0.07 0.25 -0.04 3.68 3.94 1axzA1 PRO 56 HD3 -0.04 0.17 0.12 -0.04 3.65 3.85 1axzA1 VAL 57 H 0.21 0.82 0.38 -0.55 8.24 9.11 1axzA1 VAL 57 HA 0.23 0.15 0.87 -0.75 4.13 4.63 1axzA1 VAL 57 HB 0.07 -0.00 0.03 -0.04 2.12 2.18 1axzA1 VAL 57 HG13 0.19 -0.01 -0.30 -0.04 0.97 0.81 1axzA1 VAL 57 HG23 0.12 0.02 -0.13 -0.04 0.95 0.91 1axzA1 HIS 58 H -0.11 0.19 0.06 -0.55 8.41 8.01 1axzA1 HIS 58 HA -1.25 0.15 0.69 -0.75 4.63 3.47 1axzA1 HIS 58 HB2 -1.42 -0.01 0.07 -0.04 3.26 1.86 1axzA1 HIS 58 HB3 -0.47 -0.00 0.15 -0.04 3.20 2.83 1axzA1 HIS 58 HD2 -0.95 0.26 0.05 -0.04 6.97 6.28 1axzA1 HIS 58 HE1 -0.06 -0.06 -0.04 -0.04 7.75 7.55 1axzA1 ILE 59 H -0.08 0.58 0.35 -0.55 8.25 8.55 1axzA1 ILE 59 HA 0.06 0.08 0.66 -0.75 4.18 4.22 1axzA1 ILE 59 HB 0.08 0.02 -0.05 -0.04 1.89 1.90 1axzA1 ILE 59 HG12 0.09 -0.01 -0.10 -0.04 1.49 1.44 1axzA1 ILE 59 HG13 0.21 -0.05 0.02 -0.04 1.21 1.34 1axzA1 ILE 59 HG23 0.37 0.03 -0.20 -0.04 0.93 1.09 1axzA1 ILE 59 HD13 0.09 -0.00 -0.14 -0.04 0.88 0.78 1axzA1 TRP 60 H -0.03 0.44 0.21 -0.55 7.97 8.04 1axzA1 TRP 60 HA -0.14 0.14 0.45 -0.75 4.62 4.32 1axzA1 TRP 60 HB2 -0.01 0.15 0.11 -0.04 3.23 3.44 1axzA1 TRP 60 HB3 0.01 0.03 -0.12 -0.04 3.23 3.11 1axzA1 TRP 60 HD1 0.01 0.01 -0.34 -0.04 7.22 6.86 1axzA1 TRP 60 HE1 0.04 0.44 -0.47 -0.04 10.20 10.17 1axzA1 TRP 60 HE3 0.02 0.11 -0.32 -0.04 7.59 7.35 1axzA1 TRP 60 HZ2 0.05 0.09 -0.03 -0.04 7.44 7.51 1axzA1 TRP 60 HZ3 0.03 0.02 -0.11 -0.04 7.13 7.03 1axzA1 TRP 60 HH2 0.04 -0.01 -0.04 -0.04 7.19 7.14 1axzA1 ASP 61 H 0.18 0.64 0.16 -0.55 8.40 8.83 1axzA1 ASP 61 HA -0.25 0.13 0.94 -0.75 4.63 4.69 1axzA1 ASP 61 HB2 -0.19 0.13 -0.10 -0.04 2.71 2.51 1axzA1 ASP 61 HB3 -0.04 -0.01 0.11 -0.04 2.70 2.72 1axzA1 MET 62 H -0.37 0.19 0.14 -0.55 8.47 7.88 1axzA1 MET 62 HA 0.13 0.16 0.44 -0.75 4.52 4.50 1axzA1 MET 62 HB2 -0.15 -0.06 0.14 -0.04 2.15 2.05 1axzA1 MET 62 HB3 -0.00 0.06 -0.03 -0.04 2.03 2.02 1axzA1 MET 62 HG2 -0.20 0.07 0.01 -0.04 2.63 2.47 1axzA1 MET 62 HG3 -0.63 -0.02 0.04 -0.04 2.56 1.91 1axzA1 MET 62 HE3 -0.06 -0.01 0.02 -0.04 2.10 2.01 1axzA1 THR 63 H -0.02 0.04 -0.05 -0.55 8.28 7.70 1axzA1 THR 63 HA 0.03 0.11 0.39 -0.75 4.39 4.17 1axzA1 THR 63 HB 0.02 -0.05 0.06 -0.04 4.32 4.32 1axzA1 THR 63 HG23 0.03 0.02 -0.06 -0.04 1.22 1.17 1axzA1 THR 64 H 0.04 -0.01 -0.20 -0.55 8.28 7.55 1axzA1 THR 64 HA 0.04 0.23 0.79 -0.75 4.39 4.71 1axzA1 THR 64 HB 0.03 0.04 0.08 -0.04 4.32 4.43 1axzA1 THR 64 HG23 0.03 -0.00 -0.05 -0.04 1.22 1.15 1axzA1 GLY 65 H 0.12 0.29 -0.15 -0.55 8.43 8.15 1axzA1 GLY 65 HA2 0.28 0.04 0.33 -0.51 4.01 4.14 1axzA1 GLY 65 HA3 0.12 0.07 0.45 -0.51 4.01 4.14 1axzA1 THR 66 H 0.09 -0.09 -0.34 -0.55 8.28 7.40 1axzA1 THR 66 HA 0.07 0.11 0.49 -0.75 4.39 4.30 1axzA1 THR 66 HB 0.02 0.08 -0.00 -0.04 4.32 4.38 1axzA1 THR 66 HG23 0.03 0.02 -0.07 -0.04 1.22 1.15 1axzA1 VAL 67 H 0.07 0.19 0.22 -0.55 8.24 8.18 1axzA1 VAL 67 HA 0.19 0.19 1.05 -0.75 4.13 4.80 1axzA1 VAL 67 HB 0.08 -0.00 -0.04 -0.04 2.12 2.13 1axzA1 VAL 67 HG13 0.06 -0.02 0.07 -0.04 0.97 1.04 1axzA1 VAL 67 HG23 0.21 0.03 -0.02 -0.04 0.95 1.14 1axzA1 ALA 68 H 0.16 0.82 0.34 -0.55 8.40 9.16 1axzA1 ALA 68 HA 0.07 0.19 0.86 -0.75 4.34 4.71 1axzA1 ALA 68 HB3 0.10 -0.02 -0.00 -0.04 1.41 1.45 1axzA1 SER 69 H 0.07 0.43 0.44 -0.55 8.46 8.86 1axzA1 SER 69 HA 0.08 0.13 0.91 -0.75 4.49 4.86 1axzA1 SER 69 HB2 -0.01 0.02 0.28 -0.04 3.95 4.19 1axzA1 SER 69 HB3 -0.07 0.11 0.29 -0.04 3.93 4.23 1axzA1 PHE 70 H -0.23 0.40 0.43 -0.55 8.34 8.38 1axzA1 PHE 70 HA -0.18 0.20 0.82 -0.75 4.62 4.71 1axzA1 PHE 70 HB2 -0.40 0.08 0.19 -0.04 3.15 2.97 1axzA1 PHE 70 HB3 -0.02 0.01 -0.09 -0.04 3.06 2.92 1axzA1 PHE 70 HD2 0.16 0.05 -0.32 -0.04 7.28 7.13 1axzA1 PHE 70 HE2 0.07 0.00 -0.15 -0.04 7.38 7.26 1axzA1 PHE 70 HZ 0.05 -0.00 -0.14 -0.04 7.32 7.19 1axzA1 GLU 71 H -0.23 0.61 0.45 -0.55 8.60 8.89 1axzA1 GLU 71 HA -0.03 0.32 1.00 -0.75 4.29 4.83 1axzA1 GLU 71 HB2 -0.12 -0.02 -0.08 -0.04 2.09 1.83 1axzA1 GLU 71 HB3 -0.14 -0.06 0.09 -0.04 1.99 1.84 1axzA1 GLU 71 HG2 -0.08 -0.00 -0.16 -0.04 2.34 2.06 1axzA1 GLU 71 HG3 -0.10 0.07 0.04 -0.04 2.34 2.31 1axzA1 THR 72 H 0.03 0.66 0.45 -0.55 8.28 8.87 1axzA1 THR 72 HA 0.06 0.25 1.04 -0.75 4.39 4.99 1axzA1 THR 72 HB 0.42 -0.04 -0.00 -0.04 4.32 4.65 1axzA1 THR 72 HG23 -0.43 -0.01 -0.02 -0.04 1.22 0.71 1axzA1 ARG 73 H 0.21 0.54 0.37 -0.55 8.46 9.03 1axzA1 ARG 73 HA 0.01 0.36 1.03 -0.75 4.34 4.99 1axzA1 ARG 73 HB2 0.07 -0.09 0.11 -0.04 1.90 1.94 1axzA1 ARG 73 HB3 0.03 0.05 0.13 -0.04 1.80 1.96 1axzA1 ARG 73 HG2 -0.03 0.07 0.08 -0.04 1.67 1.75 1axzA1 ARG 73 HG3 -0.02 -0.09 -0.35 -0.04 1.67 1.18 1axzA1 ARG 73 HD2 -0.02 -0.03 -0.06 -0.04 3.22 3.06 1axzA1 ARG 73 HD3 -0.02 0.02 -0.03 -0.04 3.22 3.14 1axzA1 PHE 74 H -0.21 0.51 0.38 -0.55 8.34 8.47 1axzA1 PHE 74 HA 0.26 0.13 0.49 -0.75 4.62 4.74 1axzA1 PHE 74 HB2 0.16 0.11 0.28 -0.04 3.15 3.66 1axzA1 PHE 74 HB3 0.33 0.01 0.17 -0.04 3.06 3.53 1axzA1 PHE 74 HD2 0.13 -0.00 -0.32 -0.04 7.28 7.05 1axzA1 PHE 74 HE2 -0.21 -0.00 -0.14 -0.04 7.38 6.98 1axzA1 PHE 74 HZ 0.23 0.03 -0.10 -0.04 7.32 7.44 1axzA1 SER 75 H 0.40 0.36 0.37 -0.55 8.46 9.04 1axzA1 SER 75 HA 0.04 0.42 1.19 -0.75 4.49 5.39 1axzA1 SER 75 HB2 0.27 -0.12 0.17 -0.04 3.95 4.23 1axzA1 SER 75 HB3 0.14 0.04 0.08 -0.04 3.93 4.15 1axzA1 PHE 76 H -0.18 0.53 0.41 -0.55 8.34 8.54 1axzA1 PHE 76 HA 0.13 0.20 0.99 -0.75 4.62 5.19 1axzA1 PHE 76 HB2 0.05 0.09 0.06 -0.04 3.15 3.31 1axzA1 PHE 76 HB3 0.14 -0.04 -0.21 -0.04 3.06 2.92 1axzA1 PHE 76 HD2 0.05 -0.00 -0.33 -0.04 7.28 6.96 1axzA1 PHE 76 HE2 -0.37 -0.01 -0.17 -0.04 7.38 6.79 1axzA1 PHE 76 HZ -0.36 0.00 -0.14 -0.04 7.32 6.79 1axzA1 SER 77 H 0.31 0.58 0.31 -0.55 8.46 9.10 1axzA1 SER 77 HA 0.12 0.25 0.72 -0.75 4.49 4.83 1axzA1 SER 77 HB2 0.19 0.08 -0.28 -0.04 3.95 3.89 1axzA1 SER 77 HB3 0.34 -0.02 -0.32 -0.04 3.93 3.89 1axzA1 ILE 78 H 0.23 0.31 0.11 -0.55 8.25 8.36 1axzA1 ILE 78 HA 0.07 0.28 0.80 -0.75 4.18 4.58 1axzA1 ILE 78 HB 0.27 -0.04 0.06 -0.04 1.89 2.14 1axzA1 ILE 78 HG12 0.17 0.18 0.03 -0.04 1.49 1.82 1axzA1 ILE 78 HG13 0.53 -0.09 -0.32 -0.04 1.21 1.30 1axzA1 ILE 78 HG23 0.05 0.03 -0.20 -0.04 0.93 0.77 1axzA1 ILE 78 HD13 0.32 -0.01 -0.11 -0.04 0.88 1.05 1axzA1 GLU 79 H 0.00 0.16 0.16 -0.55 8.60 8.38 1axzA1 GLU 79 HA 0.03 0.06 0.90 -0.75 4.29 4.52 1axzA1 GLU 79 HB2 0.04 -0.01 -0.03 -0.04 2.09 2.04 1axzA1 GLU 79 HB3 -0.01 -0.01 0.13 -0.04 1.99 2.07 1axzA1 GLU 79 HG2 -0.02 0.05 -0.13 -0.04 2.34 2.19 1axzA1 GLU 79 HG3 0.01 0.01 -0.03 -0.04 2.34 2.29 1axzA1 GLN 80 H 0.00 0.19 0.08 -0.55 8.47 8.19 1axzA1 GLN 80 HA 0.00 0.22 0.98 -0.75 4.36 4.81 1axzA1 GLN 80 HB2 0.02 -0.02 0.19 -0.04 2.15 2.31 1axzA1 GLN 80 HB3 0.05 0.14 0.11 -0.04 2.02 2.28 1axzA1 GLN 80 HG2 0.05 0.04 -0.13 -0.04 2.40 2.33 1axzA1 GLN 80 HG3 0.04 -0.15 -0.28 -0.04 2.39 1.97 1axzA1 GLN 80 HE21 0.05 0.08 -0.08 -0.04 6.97 6.98 1axzA1 GLN 80 HE22 0.08 -0.06 -0.17 -0.04 7.69 7.50 1axzA1 PRO 81 HA -0.15 0.11 0.60 -0.51 4.44 4.49 1axzA1 PRO 81 HB2 -0.50 0.01 0.00 -0.04 2.28 1.76 1axzA1 PRO 81 HB3 -0.23 -0.01 0.04 -0.04 2.02 1.77 1axzA1 PRO 81 HG2 -1.55 0.07 0.07 -0.04 2.03 0.57 1axzA1 PRO 81 HG3 -0.42 0.00 0.06 -0.04 2.03 1.63 1axzA1 PRO 81 HD2 -0.09 0.25 0.34 -0.04 3.68 4.15 1axzA1 PRO 81 HD3 -0.12 0.13 -0.05 -0.04 3.65 3.58 1axzA1 TYR 82 H -0.10 0.17 -0.03 -0.55 8.29 7.78 1axzA1 TYR 82 HA 0.00 0.12 0.93 -0.75 4.56 4.85 1axzA1 TYR 82 HB2 -0.00 0.16 -0.11 -0.04 3.06 3.06 1axzA1 TYR 82 HB3 -0.01 0.05 0.09 -0.04 2.98 3.08 1axzA1 TYR 82 HD2 0.01 0.04 0.06 -0.04 7.15 7.22 1axzA1 TYR 82 HE2 0.03 -0.04 -0.04 -0.04 6.85 6.76 1axzA1 THR 83 H 0.09 0.09 0.18 -0.55 8.28 8.10 1axzA1 THR 83 HA 0.04 0.12 0.57 -0.75 4.39 4.37 1axzA1 THR 83 HB 0.03 -0.04 0.12 -0.04 4.32 4.39 1axzA1 THR 83 HG23 0.01 -0.01 -0.03 -0.04 1.22 1.15 1axzA1 ARG 84 H 0.07 0.14 0.04 -0.55 8.46 8.16 1axzA1 ARG 84 HA 0.02 0.10 0.34 -0.75 4.34 4.03 1axzA1 ARG 84 HB2 -0.02 -0.04 0.06 -0.04 1.90 1.86 1axzA1 ARG 84 HB3 0.00 0.06 -0.23 -0.04 1.80 1.59 1axzA1 ARG 84 HG2 0.01 -0.08 0.02 -0.04 1.67 1.58 1axzA1 ARG 84 HG3 -0.03 0.03 -0.16 -0.04 1.67 1.47 1axzA1 ARG 84 HD2 -0.01 -0.02 -0.04 -0.04 3.22 3.11 1axzA1 ARG 84 HD3 -0.01 0.01 -0.05 -0.04 3.22 3.13 1axzA1 PRO 85 HA -0.03 0.02 0.30 -0.51 4.44 4.23 1axzA1 PRO 85 HB2 -0.06 0.03 0.03 -0.04 2.28 2.24 1axzA1 PRO 85 HB3 -0.10 -0.03 0.06 -0.04 2.02 1.91 1axzA1 PRO 85 HG2 -0.15 0.09 -0.38 -0.04 2.03 1.55 1axzA1 PRO 85 HG3 -0.23 0.15 -0.11 -0.04 2.03 1.79 1axzA1 PRO 85 HD2 -0.26 0.15 0.36 -0.04 3.68 3.89 1axzA1 PRO 85 HD3 -0.18 0.02 0.07 -0.04 3.65 3.51 1axzA1 LEU 86 H 0.05 0.02 0.10 -0.55 8.37 7.99 1axzA1 LEU 86 HA 0.07 0.19 0.45 -0.75 4.35 4.30 1axzA1 LEU 86 HB2 0.25 -0.10 0.11 -0.04 1.64 1.86 1axzA1 LEU 86 HB3 0.13 0.15 0.09 -0.04 1.64 1.97 1axzA1 LEU 86 HG 0.03 -0.11 0.11 -0.04 1.64 1.63 1axzA1 LEU 86 HD13 -0.05 -0.01 0.05 -0.04 0.93 0.89 1axzA1 LEU 86 HD23 0.00 0.04 0.06 -0.04 0.89 0.95 1axzA1 PRO 87 HA 0.12 -0.00 0.44 -0.51 4.44 4.48 1axzA1 PRO 87 HB2 0.11 -0.06 -0.11 -0.04 2.28 2.18 1axzA1 PRO 87 HB3 0.12 0.10 0.12 -0.04 2.02 2.32 1axzA1 PRO 87 HG2 0.09 0.07 0.01 -0.04 2.03 2.16 1axzA1 PRO 87 HG3 0.07 0.02 0.06 -0.04 2.03 2.13 1axzA1 PRO 87 HD2 0.07 0.03 0.24 -0.04 3.68 3.99 1axzA1 PRO 87 HD3 0.08 0.28 0.18 -0.04 3.65 4.16 1axzA1 ALA 88 H 0.12 0.27 -0.08 -0.55 8.40 8.17 1axzA1 ALA 88 HA 0.17 0.08 0.29 -0.75 4.34 4.13 1axzA1 ALA 88 HB3 -0.12 0.02 -0.14 -0.04 1.41 1.13 1axzA1 ASP 89 H 0.17 0.70 0.43 -0.55 8.40 9.16 1axzA1 ASP 89 HA 0.13 -0.00 0.31 -0.75 4.63 4.31 1axzA1 ASP 89 HB2 0.07 0.14 -0.26 -0.04 2.71 2.62 1axzA1 ASP 89 HB3 0.08 0.10 -0.28 -0.04 2.70 2.55 1axzA1 GLY 90 H 0.10 0.29 0.31 -0.55 8.43 8.58 1axzA1 GLY 90 HA2 0.23 0.04 0.33 -0.51 4.01 4.10 1axzA1 GLY 90 HA3 0.09 0.21 1.12 -0.51 4.01 4.92 1axzA1 LEU 91 H 0.09 0.54 0.37 -0.55 8.37 8.82 1axzA1 LEU 91 HA -0.16 0.29 1.02 -0.75 4.35 4.74 1axzA1 LEU 91 HB2 -0.16 0.06 0.13 -0.04 1.64 1.63 1axzA1 LEU 91 HB3 -0.15 -0.06 -0.02 -0.04 1.64 1.37 1axzA1 LEU 91 HG -0.14 -0.01 0.03 -0.04 1.64 1.48 1axzA1 LEU 91 HD13 -0.37 0.00 -0.26 -0.04 0.93 0.27 1axzA1 LEU 91 HD23 -0.38 -0.01 -0.12 -0.04 0.89 0.34 1axzA1 VAL 92 H -0.05 0.58 0.38 -0.55 8.24 8.60 1axzA1 VAL 92 HA 0.21 0.18 0.88 -0.75 4.13 4.64 1axzA1 VAL 92 HB 0.04 -0.02 -0.34 -0.04 2.12 1.76 1axzA1 VAL 92 HG13 -0.10 0.01 -0.18 -0.04 0.97 0.66 1axzA1 VAL 92 HG23 0.08 0.02 -0.44 -0.04 0.95 0.58 1axzA1 PHE 93 H 0.36 0.56 0.33 -0.55 8.34 9.04 1axzA1 PHE 93 HA -0.10 0.24 1.01 -0.75 4.62 5.01 1axzA1 PHE 93 HB2 -0.02 -0.03 0.10 -0.04 3.15 3.17 1axzA1 PHE 93 HB3 0.30 -0.02 0.22 -0.04 3.06 3.52 1axzA1 PHE 93 HD2 0.09 -0.04 -0.07 -0.04 7.28 7.22 1axzA1 PHE 93 HE2 0.39 -0.04 -0.13 -0.04 7.38 7.56 1axzA1 PHE 93 HZ 0.19 -0.03 -0.12 -0.04 7.32 7.32 1axzA1 PHE 94 H -0.70 0.67 0.32 -0.55 8.34 8.08 1axzA1 PHE 94 HA -0.37 0.23 1.00 -0.75 4.62 4.73 1axzA1 PHE 94 HB2 -0.22 0.08 -0.03 -0.04 3.15 2.93 1axzA1 PHE 94 HB3 -0.21 -0.07 -0.43 -0.04 3.06 2.31 1axzA1 PHE 94 HD2 -0.22 0.04 -0.40 -0.04 7.28 6.66 1axzA1 PHE 94 HE2 -0.16 0.02 -0.41 -0.04 7.38 6.79 1axzA1 PHE 94 HZ -0.13 0.00 -0.30 -0.04 7.32 6.86 1axzA1 MET 95 H -0.04 0.68 0.38 -0.55 8.47 8.94 1axzA1 MET 95 HA -0.32 0.32 0.94 -0.75 4.52 4.71 1axzA1 MET 95 HB2 -0.06 -0.07 0.12 -0.04 2.15 2.10 1axzA1 MET 95 HB3 -0.10 0.03 0.02 -0.04 2.03 1.94 1axzA1 MET 95 HG2 -0.30 0.03 -0.05 -0.04 2.63 2.27 1axzA1 MET 95 HG3 -0.31 -0.06 -0.34 -0.04 2.56 1.81 1axzA1 MET 95 HE3 -0.39 -0.00 -0.14 -0.04 2.10 1.53 1axzA1 GLY 96 H -0.05 0.45 0.31 -0.55 8.43 8.59 1axzA1 GLY 96 HA2 0.08 0.37 0.73 -0.51 4.01 4.67 1axzA1 GLY 96 HA3 0.11 0.04 0.38 -0.51 4.01 4.03 1axzA1 PRO 97 HA 0.08 0.03 0.53 -0.51 4.44 4.57 1axzA1 PRO 97 HB2 0.05 0.01 0.03 -0.04 2.28 2.33 1axzA1 PRO 97 HB3 0.05 -0.03 0.13 -0.04 2.02 2.13 1axzA1 PRO 97 HG2 0.07 0.08 0.08 -0.04 2.03 2.22 1axzA1 PRO 97 HG3 0.08 0.01 0.14 -0.04 2.03 2.22 1axzA1 PRO 97 HD2 0.07 0.04 0.19 -0.04 3.68 3.95 1axzA1 PRO 97 HD3 0.09 0.45 0.30 -0.04 3.65 4.45 1axzA1 THR 98 H 0.06 0.11 0.18 -0.55 8.28 8.08 1axzA1 THR 98 HA 0.03 0.05 0.44 -0.75 4.39 4.15 1axzA1 THR 98 HB -0.01 -0.00 0.02 -0.04 4.32 4.28 1axzA1 THR 98 HG23 0.09 0.04 -0.22 -0.04 1.22 1.08 1axzA1 LYS 99 H -0.01 0.12 0.10 -0.55 8.42 8.08 1axzA1 LYS 99 HA -0.02 0.03 0.27 -0.75 4.32 3.85 1axzA1 LYS 99 HB2 -0.02 0.21 -0.12 -0.04 1.87 1.90 1axzA1 LYS 99 HB3 -0.02 -0.02 0.15 -0.04 1.79 1.86 1axzA1 LYS 99 HG2 -0.04 -0.09 -0.19 -0.04 1.46 1.10 1axzA1 LYS 99 HG3 -0.04 -0.01 -0.09 -0.04 1.46 1.27 1axzA1 LYS 99 HD2 -0.04 0.01 0.01 -0.04 1.69 1.62 1axzA1 LYS 99 HD3 -0.04 0.03 0.02 -0.04 1.68 1.65 1axzA1 LYS 99 HE2 -0.06 -0.00 -0.02 -0.04 2.99 2.86 1axzA1 LYS 99 HE3 -0.06 -0.02 -0.02 -0.04 2.99 2.85 1axzA1 SER 100 H 0.02 0.07 -0.32 -0.55 8.46 7.68 1axzA1 SER 100 HA 0.00 0.07 0.44 -0.75 4.49 4.25 1axzA1 SER 100 HB2 0.01 0.00 -0.00 -0.04 3.95 3.92 1axzA1 SER 100 HB3 0.04 0.20 -0.07 -0.04 3.93 4.06 1axzA1 LYS 101 H -0.02 0.14 0.10 -0.55 8.42 8.09 1axzA1 LYS 101 HA -0.02 0.14 0.71 -0.75 4.32 4.39 1axzA1 LYS 101 HB2 -0.03 -0.04 0.03 -0.04 1.87 1.79 1axzA1 LYS 101 HB3 -0.04 0.07 0.02 -0.04 1.79 1.81 1axzA1 LYS 101 HG2 -0.03 -0.05 -0.02 -0.04 1.46 1.32 1axzA1 LYS 101 HG3 -0.03 -0.02 0.02 -0.04 1.46 1.39 1axzA1 LYS 101 HD2 -0.02 0.10 -0.86 -0.04 1.69 0.88 1axzA1 LYS 101 HD3 -0.02 0.02 -0.15 -0.04 1.68 1.49 1axzA1 LYS 101 HE2 -0.03 -0.07 -0.06 -0.04 2.99 2.80 1axzA1 LYS 101 HE3 -0.03 -0.02 -0.08 -0.04 2.99 2.82 1axzA1 PRO 102 HA -0.12 0.16 0.37 -0.51 4.44 4.33 1axzA1 PRO 102 HB2 -0.08 -0.00 0.02 -0.04 2.28 2.17 1axzA1 PRO 102 HB3 -0.10 0.01 -0.02 -0.04 2.02 1.86 1axzA1 PRO 102 HG2 -0.06 -0.06 0.01 -0.04 2.03 1.87 1axzA1 PRO 102 HG3 -0.07 0.04 -0.05 -0.04 2.03 1.91 1axzA1 PRO 102 HD2 -0.05 0.07 0.16 -0.04 3.68 3.82 1axzA1 PRO 102 HD3 -0.04 0.14 0.15 -0.04 3.65 3.85 1axzA1 ALA 103 H -0.17 0.52 -0.06 -0.55 8.40 8.15 1axzA1 ALA 103 HA -0.08 0.12 0.54 -0.75 4.34 4.17 1axzA1 ALA 103 HB3 -0.13 -0.03 -0.38 -0.04 1.41 0.83 1axzA1 GLN 104 H -0.08 0.30 0.00 -0.55 8.47 8.14 1axzA1 GLN 104 HA -0.07 0.04 0.43 -0.75 4.36 4.01 1axzA1 GLN 104 HB2 -0.08 0.20 0.17 -0.04 2.15 2.40 1axzA1 GLN 104 HB3 0.15 -0.04 -0.04 -0.04 2.02 2.06 1axzA1 GLN 104 HG2 -0.08 -0.04 0.08 -0.04 2.40 2.31 1axzA1 GLN 104 HG3 -0.12 0.11 0.07 -0.04 2.39 2.41 1axzA1 GLN 104 HE21 0.04 -0.01 -0.02 -0.04 6.97 6.93 1axzA1 GLN 104 HE22 0.12 -0.01 -0.03 -0.04 7.69 7.72 1axzA1 GLY 105 H -0.24 0.10 0.03 -0.55 8.43 7.77 1axzA1 GLY 105 HA2 -0.13 0.12 0.43 -0.51 4.01 3.92 1axzA1 GLY 105 HA3 -0.35 0.04 0.29 -0.51 4.01 3.47 1axzA1 TYR 106 H -0.17 0.23 0.04 -0.55 8.29 7.85 1axzA1 TYR 106 HA -0.01 0.17 0.18 -0.75 4.56 4.14 1axzA1 TYR 106 HB2 0.02 0.11 0.02 -0.04 3.06 3.17 1axzA1 TYR 106 HB3 -0.05 -0.04 0.13 -0.04 2.98 2.97 1axzA1 TYR 106 HD2 0.07 0.13 -0.08 -0.04 7.15 7.22 1axzA1 TYR 106 HE2 0.06 0.06 -0.08 -0.04 6.85 6.85 1axzA1 GLY 107 H 0.11 0.13 0.10 -0.55 8.43 8.22 1axzA1 GLY 107 HA2 0.14 0.11 0.30 -0.51 4.01 4.05 1axzA1 GLY 107 HA3 0.16 0.02 0.27 -0.51 4.01 3.95 1axzA1 TYR 108 H 0.04 0.40 -0.54 -0.55 8.29 7.63 1axzA1 TYR 108 HA 0.12 0.11 0.50 -0.75 4.56 4.53 1axzA1 TYR 108 HB2 0.02 0.25 -0.22 -0.04 3.06 3.06 1axzA1 TYR 108 HB3 0.03 -0.09 -0.02 -0.04 2.98 2.86 1axzA1 TYR 108 HD2 -0.06 0.06 -0.21 -0.04 7.15 6.90 1axzA1 TYR 108 HE2 -0.25 -0.03 -0.35 -0.04 6.85 6.18 1axzA1 LEU 109 H 0.08 0.44 -0.61 -0.55 8.37 7.74 1axzA1 LEU 109 HA -0.04 0.05 0.00 -0.75 4.35 3.60 1axzA1 LEU 109 HB2 -0.02 0.08 -0.39 -0.04 1.64 1.27 1axzA1 LEU 109 HB3 -0.07 -0.01 -0.19 -0.04 1.64 1.33 1axzA1 LEU 109 HG 0.12 0.11 -0.57 -0.04 1.64 1.26 1axzA1 LEU 109 HD13 0.09 -0.00 -0.29 -0.04 0.93 0.69 1axzA1 LEU 109 HD23 0.03 0.04 -0.35 -0.04 0.89 0.57 1axzA1 GLY 110 H -0.05 0.46 -0.40 -0.55 8.43 7.90 1axzA1 GLY 110 HA2 -0.15 0.08 -0.17 -0.51 4.01 3.26 1axzA1 GLY 110 HA3 -0.19 0.06 0.34 -0.51 4.01 3.71 1axzA1 ILE 111 H -0.27 0.37 -0.28 -0.55 8.25 7.51 1axzA1 ILE 111 HA -0.52 0.21 0.88 -0.75 4.18 4.00 1axzA1 ILE 111 HB -0.98 -0.02 -0.11 -0.04 1.89 0.74 1axzA1 ILE 111 HG12 -0.43 0.07 -0.27 -0.04 1.49 0.82 1axzA1 ILE 111 HG13 -1.16 0.00 -0.34 -0.04 1.21 -0.33 1axzA1 ILE 111 HG23 -1.23 0.02 -0.42 -0.04 0.93 -0.74 1axzA1 ILE 111 HD13 -0.42 -0.02 -0.31 -0.04 0.88 0.09 1axzA1 PHE 112 H -0.15 0.25 0.08 -0.55 8.34 7.97 1axzA1 PHE 112 HA -0.48 0.23 0.82 -0.75 4.62 4.43 1axzA1 PHE 112 HB2 -0.17 0.03 0.03 -0.04 3.15 3.00 1axzA1 PHE 112 HB3 -0.46 -0.05 0.13 -0.04 3.06 2.63 1axzA1 PHE 112 HD2 -1.08 0.04 -0.11 -0.04 7.28 6.08 1axzA1 PHE 112 HE2 -0.27 -0.01 -0.31 -0.04 7.38 6.76 1axzA1 PHE 112 HZ -0.14 0.01 -0.40 -0.04 7.32 6.75 1axzA1 ASN 113 H 0.19 0.13 0.15 -0.55 8.53 8.46 1axzA1 ASN 113 HA -0.20 0.13 0.94 -0.75 4.76 4.88 1axzA1 ASN 113 HB2 0.10 0.00 0.05 -0.04 2.88 2.98 1axzA1 ASN 113 HB3 -0.06 0.01 0.04 -0.04 2.79 2.74 1axzA1 ASN 113 HD21 0.01 0.08 -0.08 -0.04 7.03 6.99 1axzA1 ASN 113 HD22 0.03 -0.01 -0.05 -0.04 7.74 7.67 1axzA1 ASN 114 H -0.18 0.16 0.13 -0.55 8.53 8.10 1axzA1 ASN 114 HA -0.57 0.17 0.49 -0.75 4.76 4.10 1axzA1 ASN 114 HB2 -0.08 -0.11 0.16 -0.04 2.88 2.80 1axzA1 ASN 114 HB3 -0.12 0.18 -0.08 -0.04 2.79 2.73 1axzA1 ASN 114 HD21 -0.06 0.04 -0.08 -0.04 7.03 6.89 1axzA1 ASN 114 HD22 -0.05 0.08 -0.11 -0.04 7.74 7.62 1axzA1 SER 115 H -0.09 0.18 0.08 -0.55 8.46 8.08 1axzA1 SER 115 HA -0.48 0.17 0.81 -0.75 4.49 4.24 1axzA1 SER 115 HB2 -0.42 0.05 0.11 -0.04 3.95 3.65 1axzA1 SER 115 HB3 -0.57 -0.01 -0.04 -0.04 3.93 3.27 1axzA1 LYS 116 H -0.07 -0.01 -0.26 -0.55 8.42 7.53 1axzA1 LYS 116 HA -0.05 0.18 0.66 -0.75 4.32 4.36 1axzA1 LYS 116 HB2 -0.01 -0.03 -0.05 -0.04 1.87 1.74 1axzA1 LYS 116 HB3 -0.02 0.08 -0.04 -0.04 1.79 1.76 1axzA1 LYS 116 HG2 -0.03 -0.15 -0.03 -0.04 1.46 1.21 1axzA1 LYS 116 HG3 -0.03 0.05 -0.03 -0.04 1.46 1.40 1axzA1 LYS 116 HD2 -0.01 0.06 -0.01 -0.04 1.69 1.68 1axzA1 LYS 116 HD3 -0.02 0.04 -0.17 -0.04 1.68 1.49 1axzA1 LYS 116 HE2 0.01 -0.06 -0.05 -0.04 2.99 2.84 1axzA1 LYS 116 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.93 1axzA1 GLN 117 H -0.03 0.16 0.12 -0.55 8.47 8.17 1axzA1 GLN 117 HA -0.03 0.32 0.74 -0.75 4.36 4.63 1axzA1 GLN 117 HB2 -0.01 -0.07 0.25 -0.04 2.15 2.28 1axzA1 GLN 117 HB3 -0.01 0.08 0.06 -0.04 2.02 2.11 1axzA1 GLN 117 HG2 -0.06 0.07 -0.03 -0.04 2.40 2.34 1axzA1 GLN 117 HG3 -0.05 -0.07 0.04 -0.04 2.39 2.28 1axzA1 GLN 117 HE21 -0.00 -0.02 0.01 -0.04 6.97 6.91 1axzA1 GLN 117 HE22 -0.02 0.10 -0.01 -0.04 7.69 7.71 1axzA1 ASP 118 H 0.18 0.57 0.17 -0.55 8.40 8.78 1axzA1 ASP 118 HA -0.03 0.13 0.95 -0.75 4.63 4.93 1axzA1 ASP 118 HB2 -0.13 -0.02 -0.16 -0.04 2.71 2.36 1axzA1 ASP 118 HB3 -0.48 0.01 0.10 -0.04 2.70 2.29 1axzA1 ASN 119 H -0.00 0.20 0.16 -0.55 8.53 8.34 1axzA1 ASN 119 HA 0.06 0.13 0.42 -0.75 4.76 4.62 1axzA1 ASN 119 HB2 0.03 0.10 0.11 -0.04 2.88 3.09 1axzA1 ASN 119 HB3 0.02 0.05 0.13 -0.04 2.79 2.95 1axzA1 ASN 119 HD21 0.01 -0.02 0.02 -0.04 7.03 6.99 1axzA1 ASN 119 HD22 0.02 0.05 0.03 -0.04 7.74 7.80 1axzA1 SER 120 H -0.07 -0.00 -0.34 -0.55 8.46 7.50 1axzA1 SER 120 HA 0.00 0.14 0.36 -0.75 4.49 4.24 1axzA1 SER 120 HB2 -0.07 0.05 0.06 -0.04 3.95 3.96 1axzA1 SER 120 HB3 -0.07 -0.03 0.04 -0.04 3.93 3.83 1axzA1 TYR 121 H 0.04 0.39 -0.33 -0.55 8.29 7.84 1axzA1 TYR 121 HA 0.04 0.05 0.46 -0.75 4.56 4.36 1axzA1 TYR 121 HB2 0.13 0.13 0.17 -0.04 3.06 3.45 1axzA1 TYR 121 HB3 0.18 -0.02 -0.05 -0.04 2.98 3.06 1axzA1 TYR 121 HD2 0.04 0.19 0.08 -0.04 7.15 7.41 1axzA1 TYR 121 HE2 -0.04 0.05 0.03 -0.04 6.85 6.85 1axzA1 GLN 122 H 0.17 0.21 -0.12 -0.55 8.47 8.18 1axzA1 GLN 122 HA 0.12 0.27 0.34 -0.75 4.36 4.34 1axzA1 GLN 122 HB2 0.11 0.08 -0.04 -0.04 2.15 2.26 1axzA1 GLN 122 HB3 0.12 -0.08 0.24 -0.04 2.02 2.27 1axzA1 GLN 122 HG2 0.10 0.14 0.05 -0.04 2.40 2.66 1axzA1 GLN 122 HG3 0.08 -0.02 -0.20 -0.04 2.39 2.21 1axzA1 GLN 122 HE21 0.07 -0.11 0.01 -0.04 6.97 6.90 1axzA1 GLN 122 HE22 0.07 0.14 -0.05 -0.04 7.69 7.81 1axzA1 THR 123 H 0.18 -0.02 -0.15 -0.55 8.28 7.74 1axzA1 THR 123 HA 0.08 0.41 1.15 -0.75 4.39 5.28 1axzA1 THR 123 HB 0.07 -0.19 -0.10 -0.04 4.32 4.06 1axzA1 THR 123 HG23 -0.16 0.00 -0.27 -0.04 1.22 0.75 1axzA1 LEU 124 H 0.07 0.71 0.36 -0.55 8.37 8.96 1axzA1 LEU 124 HA 0.11 0.23 0.96 -0.75 4.35 4.90 1axzA1 LEU 124 HB2 0.06 -0.01 -0.04 -0.04 1.64 1.61 1axzA1 LEU 124 HB3 0.08 -0.04 0.04 -0.04 1.64 1.68 1axzA1 LEU 124 HG 0.06 -0.04 -0.07 -0.04 1.64 1.54 1axzA1 LEU 124 HD13 0.11 -0.01 -0.13 -0.04 0.93 0.86 1axzA1 LEU 124 HD23 0.13 0.04 -0.07 -0.04 0.89 0.95 1axzA1 GLY 125 H 0.14 0.58 0.32 -0.55 8.43 8.93 1axzA1 GLY 125 HA2 0.13 0.28 0.93 -0.51 4.01 4.84 1axzA1 GLY 125 HA3 0.11 -0.01 0.26 -0.51 4.01 3.87 1axzA1 VAL 126 H 0.27 0.65 0.29 -0.55 8.24 8.90 1axzA1 VAL 126 HA 0.08 0.29 1.04 -0.75 4.13 4.79 1axzA1 VAL 126 HB 0.40 -0.07 0.20 -0.04 2.12 2.62 1axzA1 VAL 126 HG13 -0.05 0.01 -0.09 -0.04 0.97 0.79 1axzA1 VAL 126 HG23 0.28 -0.01 -0.13 -0.04 0.95 1.05 1axzA1 GLU 127 H -0.03 0.53 0.23 -0.55 8.60 8.79 1axzA1 GLU 127 HA 0.03 0.20 1.05 -0.75 4.29 4.82 1axzA1 GLU 127 HB2 0.05 0.02 -0.07 -0.04 2.09 2.06 1axzA1 GLU 127 HB3 0.08 -0.01 -0.08 -0.04 1.99 1.93 1axzA1 GLU 127 HG2 0.07 0.08 -0.01 -0.04 2.34 2.43 1axzA1 GLU 127 HG3 0.02 -0.11 -0.04 -0.04 2.34 2.17 1axzA1 PHE 128 H 0.15 0.73 0.19 -0.55 8.34 8.85 1axzA1 PHE 128 HA 0.22 0.19 0.72 -0.75 4.62 5.01 1axzA1 PHE 128 HB2 -0.05 -0.06 0.18 -0.04 3.15 3.18 1axzA1 PHE 128 HB3 0.22 -0.02 0.03 -0.04 3.06 3.25 1axzA1 PHE 128 HD2 -0.03 0.02 -0.15 -0.04 7.28 7.08 1axzA1 PHE 128 HE2 0.15 -0.00 -0.14 -0.04 7.38 7.35 1axzA1 PHE 128 HZ 0.06 -0.02 -0.15 -0.04 7.32 7.18 1axzA1 ASP 129 H -0.04 0.63 0.14 -0.55 8.40 8.59 1axzA1 ASP 129 HA 0.04 0.13 0.94 -0.75 4.63 4.98 1axzA1 ASP 129 HB2 -0.07 -0.03 0.02 -0.04 2.71 2.59 1axzA1 ASP 129 HB3 -0.86 0.02 0.10 -0.04 2.70 1.92 1axzA1 THR 130 H 0.08 0.48 0.14 -0.55 8.28 8.43 1axzA1 THR 130 HA -0.04 0.13 0.69 -0.75 4.39 4.42 1axzA1 THR 130 HB 0.09 0.04 -0.11 -0.04 4.32 4.30 1axzA1 THR 130 HG23 0.14 0.01 -0.24 -0.04 1.22 1.08 1axzA1 PHE 131 H 0.12 0.19 0.03 -0.55 8.34 8.12 1axzA1 PHE 131 HA -0.04 0.24 0.90 -0.75 4.62 4.97 1axzA1 PHE 131 HB2 -0.00 0.13 0.01 -0.04 3.15 3.25 1axzA1 PHE 131 HB3 -0.03 -0.11 0.07 -0.04 3.06 2.95 1axzA1 PHE 131 HD2 -0.09 0.10 -0.29 -0.04 7.28 6.96 1axzA1 PHE 131 HE2 -0.13 -0.05 -0.11 -0.04 7.38 7.06 1axzA1 PHE 131 HZ -0.10 -0.04 -0.05 -0.04 7.32 7.10 1axzA1 SER 132 H -0.73 0.18 0.02 -0.55 8.46 7.39 1axzA1 SER 132 HA -0.17 0.10 0.56 -0.75 4.49 4.23 1axzA1 SER 132 HB2 -0.20 0.08 -0.09 -0.04 3.95 3.70 1axzA1 SER 132 HB3 -0.39 -0.09 0.11 -0.04 3.93 3.53 1axzA1 ASN 133 H -0.35 0.18 0.16 -0.55 8.53 7.98 1axzA1 ASN 133 HA -0.31 0.12 0.57 -0.75 4.76 4.39 1axzA1 ASN 133 HB2 -1.92 -0.00 0.03 -0.04 2.88 0.95 1axzA1 ASN 133 HB3 -2.04 -0.03 0.10 -0.04 2.79 0.78 1axzA1 ASN 133 HD21 -0.11 -0.12 -0.02 -0.04 7.03 6.73 1axzA1 ASN 133 HD22 -0.35 0.03 0.01 -0.04 7.74 7.39 1axzA1 PRO 134 HA -0.15 0.17 0.39 -0.51 4.44 4.35 1axzA1 PRO 134 HB2 0.04 0.04 -0.01 -0.04 2.28 2.32 1axzA1 PRO 134 HB3 -0.05 0.03 0.10 -0.04 2.02 2.05 1axzA1 PRO 134 HG2 0.06 -0.01 0.04 -0.04 2.03 2.08 1axzA1 PRO 134 HG3 0.02 0.03 0.05 -0.04 2.03 2.09 1axzA1 PRO 134 HD2 -0.76 0.03 0.19 -0.04 3.68 3.10 1axzA1 PRO 134 HD3 -0.22 0.15 0.14 -0.04 3.65 3.69 1axzA1 TRP 135 H -0.67 -0.00 -0.38 -0.55 7.97 6.37 1axzA1 TRP 135 HA 0.00 0.17 0.57 -0.75 4.62 4.61 1axzA1 TRP 135 HB2 0.00 0.02 0.04 -0.04 3.23 3.26 1axzA1 TRP 135 HB3 0.02 -0.05 -0.02 -0.04 3.23 3.14 1axzA1 TRP 135 HD1 0.02 0.08 -0.40 -0.04 7.22 6.88 1axzA1 TRP 135 HE1 0.02 0.12 -0.10 -0.04 10.20 10.19 1axzA1 TRP 135 HE3 0.05 0.01 -0.06 -0.04 7.59 7.55 1axzA1 TRP 135 HZ2 -0.25 0.09 -0.22 -0.04 7.44 7.03 1axzA1 TRP 135 HZ3 0.05 -0.01 -0.06 -0.04 7.13 7.06 1axzA1 TRP 135 HH2 -0.60 -0.07 -0.14 -0.04 7.19 6.35 1axzA1 ASP 136 H -0.33 0.36 -0.48 -0.55 8.40 7.40 1axzA1 ASP 136 HA 0.06 0.14 0.73 -0.75 4.63 4.80 1axzA1 ASP 136 HB2 -0.24 0.08 0.07 -0.04 2.71 2.58 1axzA1 ASP 136 HB3 -0.00 0.26 -0.02 -0.04 2.70 2.90 1axzA1 PRO 137 HA -0.07 0.10 0.48 -0.51 4.44 4.44 1axzA1 PRO 137 HB2 -0.12 -0.07 0.02 -0.04 2.28 2.07 1axzA1 PRO 137 HB3 -0.11 0.02 0.07 -0.04 2.02 1.95 1axzA1 PRO 137 HG2 -0.49 0.16 -0.03 -0.04 2.03 1.63 1axzA1 PRO 137 HG3 -0.49 -0.01 -0.01 -0.04 2.03 1.48 1axzA1 PRO 137 HD2 -0.27 0.05 0.16 -0.04 3.68 3.58 1axzA1 PRO 137 HD3 -0.14 0.15 0.09 -0.04 3.65 3.71 1axzA1 PRO 138 HA -0.10 0.12 0.35 -0.51 4.44 4.30 1axzA1 PRO 138 HB2 -0.05 0.00 -0.00 -0.04 2.28 2.18 1axzA1 PRO 138 HB3 -0.06 0.02 0.08 -0.04 2.02 2.02 1axzA1 PRO 138 HG2 -0.04 -0.01 0.06 -0.04 2.03 2.00 1axzA1 PRO 138 HG3 -0.04 0.02 0.06 -0.04 2.03 2.03 1axzA1 PRO 138 HD2 -0.05 0.06 0.20 -0.04 3.68 3.84 1axzA1 PRO 138 HD3 -0.05 0.16 0.15 -0.04 3.65 3.88 1axzA1 GLN 139 H -0.05 0.02 -0.34 -0.55 8.47 7.56 1axzA1 GLN 139 HA -0.02 0.07 0.47 -0.75 4.36 4.12 1axzA1 GLN 139 HB2 0.00 -0.02 0.01 -0.04 2.15 2.10 1axzA1 GLN 139 HB3 0.01 0.05 -0.04 -0.04 2.02 1.99 1axzA1 GLN 139 HG2 0.00 0.01 -0.02 -0.04 2.40 2.35 1axzA1 GLN 139 HG3 -0.02 0.00 -0.06 -0.04 2.39 2.27 1axzA1 GLN 139 HE21 -0.02 0.00 0.02 -0.04 6.97 6.93 1axzA1 GLN 139 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.64 1axzA1 VAL 140 H -0.03 0.24 0.21 -0.55 8.24 8.11 1axzA1 VAL 140 HA 0.03 0.08 0.48 -0.75 4.13 3.98 1axzA1 VAL 140 HB -0.08 0.03 -0.14 -0.04 2.12 1.88 1axzA1 VAL 140 HG13 -0.02 -0.02 -0.54 -0.04 0.97 0.35 1axzA1 VAL 140 HG23 -0.10 0.00 -0.02 -0.04 0.95 0.79 1axzA1 PRO 141 HA -0.22 0.27 0.47 -0.51 4.44 4.46 1axzA1 PRO 141 HB2 -0.63 -0.02 -0.12 -0.04 2.28 1.46 1axzA1 PRO 141 HB3 -0.20 -0.04 -0.05 -0.04 2.02 1.68 1axzA1 PRO 141 HG2 -1.41 0.17 -0.08 -0.04 2.03 0.66 1axzA1 PRO 141 HG3 -0.52 -0.11 -0.05 -0.04 2.03 1.31 1axzA1 PRO 141 HD2 -0.26 0.10 0.58 -0.04 3.68 4.06 1axzA1 PRO 141 HD3 -0.18 0.04 0.11 -0.04 3.65 3.58 1axzA1 HIS 142 H -0.29 0.48 0.27 -0.55 8.41 8.32 1axzA1 HIS 142 HA 0.21 0.10 0.57 -0.75 4.63 4.76 1axzA1 HIS 142 HB2 0.08 -0.06 -0.16 -0.04 3.26 3.08 1axzA1 HIS 142 HB3 0.02 0.12 -0.18 -0.04 3.20 3.11 1axzA1 HIS 142 HD2 0.07 -0.01 -0.46 -0.04 6.97 6.52 1axzA1 HIS 142 HE1 -0.02 -0.01 -0.13 -0.04 7.75 7.55 1axzA1 ILE 143 H 0.32 0.73 0.28 -0.55 8.25 9.02 1axzA1 ILE 143 HA -0.14 0.33 0.91 -0.75 4.18 4.53 1axzA1 ILE 143 HB 0.06 -0.05 0.04 -0.04 1.89 1.90 1axzA1 ILE 143 HG12 -0.08 -0.01 -0.08 -0.04 1.49 1.28 1axzA1 ILE 143 HG13 0.13 0.04 -0.05 -0.04 1.21 1.28 1axzA1 ILE 143 HG23 -0.27 0.00 -0.11 -0.04 0.93 0.51 1axzA1 ILE 143 HD13 0.02 -0.01 -0.18 -0.04 0.88 0.66 1axzA1 GLY 144 H -0.10 0.50 0.30 -0.55 8.43 8.58 1axzA1 GLY 144 HA2 0.08 0.32 0.94 -0.51 4.01 4.84 1axzA1 GLY 144 HA3 0.13 -0.00 0.28 -0.51 4.01 3.92 1axzA1 ILE 145 H 0.06 0.56 0.27 -0.55 8.25 8.60 1axzA1 ILE 145 HA 0.09 0.25 1.02 -0.75 4.18 4.78 1axzA1 ILE 145 HB 0.07 -0.07 0.15 -0.04 1.89 2.00 1axzA1 ILE 145 HG12 0.09 0.04 -0.10 -0.04 1.49 1.47 1axzA1 ILE 145 HG13 0.07 -0.03 -0.22 -0.04 1.21 0.99 1axzA1 ILE 145 HG23 0.10 0.00 -0.14 -0.04 0.93 0.85 1axzA1 ILE 145 HD13 0.09 0.01 -0.21 -0.04 0.88 0.73 1axzA1 ASP 146 H 0.11 0.82 0.28 -0.55 8.40 9.05 1axzA1 ASP 146 HA 0.05 0.10 0.82 -0.75 4.63 4.84 1axzA1 ASP 146 HB2 0.19 -0.10 0.04 -0.04 2.71 2.80 1axzA1 ASP 146 HB3 0.14 0.27 -0.11 -0.04 2.70 2.96 1axzA1 VAL 147 H 0.03 0.28 0.05 -0.55 8.24 8.04 1axzA1 VAL 147 HA 0.09 0.23 1.00 -0.75 4.13 4.70 1axzA1 VAL 147 HB 0.04 0.01 0.14 -0.04 2.12 2.26 1axzA1 VAL 147 HG13 0.05 0.00 -0.12 -0.04 0.97 0.86 1axzA1 VAL 147 HG23 0.06 -0.00 -0.21 -0.04 0.95 0.76 1axzA1 ASN 148 H 0.16 0.74 0.18 -0.55 8.53 9.08 1axzA1 ASN 148 HA 0.27 -0.02 0.32 -0.75 4.76 4.57 1axzA1 ASN 148 HB2 0.08 0.14 -0.32 -0.04 2.88 2.74 1axzA1 ASN 148 HB3 0.15 -0.06 0.03 -0.04 2.79 2.87 1axzA1 ASN 148 HD21 0.08 0.18 0.11 -0.04 7.03 7.36 1axzA1 ASN 148 HD22 0.07 -0.02 -0.07 -0.04 7.74 7.67 1axzA1 SER 149 H -0.17 0.16 -0.55 -0.55 8.46 7.35 1axzA1 SER 149 HA -0.85 0.11 0.39 -0.75 4.49 3.39 1axzA1 SER 149 HB2 -0.15 0.08 -0.08 -0.04 3.95 3.76 1axzA1 SER 149 HB3 -0.17 0.13 -0.21 -0.04 3.93 3.64 1axzA1 ILE 150 H -0.91 0.21 0.02 -0.55 8.25 7.01 1axzA1 ILE 150 HA -0.30 0.11 0.38 -0.75 4.18 3.61 1axzA1 ILE 150 HB -0.43 0.00 0.02 -0.04 1.89 1.44 1axzA1 ILE 150 HG12 0.01 0.06 -0.07 -0.04 1.49 1.45 1axzA1 ILE 150 HG13 0.14 -0.03 0.00 -0.04 1.21 1.28 1axzA1 ILE 150 HG23 -1.23 -0.02 -0.14 -0.04 0.93 -0.50 1axzA1 ILE 150 HD13 0.26 0.01 -0.09 -0.04 0.88 1.02 1axzA1 ARG 151 H -0.34 0.01 -0.42 -0.55 8.46 7.16 1axzA1 ARG 151 HA 0.07 0.16 0.54 -0.75 4.34 4.35 1axzA1 ARG 151 HB2 -0.10 -0.06 0.06 -0.04 1.90 1.75 1axzA1 ARG 151 HB3 0.01 0.10 0.01 -0.04 1.80 1.88 1axzA1 ARG 151 HG2 0.10 0.05 -0.01 -0.04 1.67 1.77 1axzA1 ARG 151 HG3 -0.25 -0.07 -0.02 -0.04 1.67 1.28 1axzA1 ARG 151 HD2 0.03 0.02 0.01 -0.04 3.22 3.24 1axzA1 ARG 151 HD3 0.10 -0.04 0.02 -0.04 3.22 3.25 1axzA1 SER 152 H 0.09 0.22 -0.00 -0.55 8.46 8.22 1axzA1 SER 152 HA 0.03 0.05 0.24 -0.75 4.49 4.06 1axzA1 SER 152 HB2 0.06 -0.01 -0.09 -0.04 3.95 3.87 1axzA1 SER 152 HB3 0.06 -0.02 0.02 -0.04 3.93 3.95 1axzA1 ILE 153 H 0.04 0.49 0.36 -0.55 8.25 8.58 1axzA1 ILE 153 HA 0.02 0.15 0.66 -0.75 4.18 4.26 1axzA1 ILE 153 HB 0.03 -0.03 0.17 -0.04 1.89 2.01 1axzA1 ILE 153 HG12 0.05 0.13 0.10 -0.04 1.49 1.73 1axzA1 ILE 153 HG13 0.05 -0.00 -0.16 -0.04 1.21 1.05 1axzA1 ILE 153 HG23 0.02 -0.01 0.07 -0.04 0.93 0.97 1axzA1 ILE 153 HD13 0.05 -0.02 -0.04 -0.04 0.88 0.83 1axzA1 LYS 154 H 0.04 0.16 -0.05 -0.55 8.42 8.02 1axzA1 LYS 154 HA 0.03 0.12 0.64 -0.75 4.32 4.36 1axzA1 LYS 154 HB2 0.04 0.06 -0.26 -0.04 1.87 1.68 1axzA1 LYS 154 HB3 0.05 -0.11 -0.03 -0.04 1.79 1.66 1axzA1 LYS 154 HG2 0.05 0.04 -0.04 -0.04 1.46 1.47 1axzA1 LYS 154 HG3 0.05 0.05 -0.10 -0.04 1.46 1.42 1axzA1 LYS 154 HD2 0.03 -0.01 0.18 -0.04 1.69 1.85 1axzA1 LYS 154 HD3 0.03 0.04 0.14 -0.04 1.68 1.85 1axzA1 LYS 154 HE2 0.03 -0.04 0.10 -0.04 2.99 3.04 1axzA1 LYS 154 HE3 0.03 0.08 0.13 -0.04 2.99 3.19 1axzA1 THR 155 H 0.02 0.25 0.19 -0.55 8.28 8.19 1axzA1 THR 155 HA 0.06 0.32 1.04 -0.75 4.39 5.06 1axzA1 THR 155 HB -0.06 -0.04 0.04 -0.04 4.32 4.22 1axzA1 THR 155 HG23 -0.16 0.01 -0.15 -0.04 1.22 0.87 1axzA1 GLN 156 H 0.13 0.61 0.23 -0.55 8.47 8.89 1axzA1 GLN 156 HA 0.10 0.16 0.77 -0.75 4.36 4.63 1axzA1 GLN 156 HB2 0.10 0.04 -0.03 -0.04 2.15 2.22 1axzA1 GLN 156 HB3 0.12 -0.11 0.04 -0.04 2.02 2.03 1axzA1 GLN 156 HG2 0.18 0.00 -0.05 -0.04 2.40 2.49 1axzA1 GLN 156 HG3 0.20 0.06 -0.22 -0.04 2.39 2.39 1axzA1 GLN 156 HE21 0.10 -0.07 0.13 -0.04 6.97 7.09 1axzA1 GLN 156 HE22 0.10 0.02 0.16 -0.04 7.69 7.93 1axzA1 PRO 157 HA 0.15 0.21 0.64 -0.51 4.44 4.93 1axzA1 PRO 157 HB2 0.09 -0.03 -0.01 -0.04 2.28 2.29 1axzA1 PRO 157 HB3 0.05 0.07 0.00 -0.04 2.02 2.10 1axzA1 PRO 157 HG2 0.04 0.00 0.04 -0.04 2.03 2.07 1axzA1 PRO 157 HG3 0.03 0.06 -0.01 -0.04 2.03 2.08 1axzA1 PRO 157 HD2 0.10 0.09 0.20 -0.04 3.68 4.03 1axzA1 PRO 157 HD3 0.06 0.15 0.03 -0.04 3.65 3.84 1axzA1 PHE 158 H -0.13 0.69 0.17 -0.55 8.34 8.52 1axzA1 PHE 158 HA -0.39 0.07 0.43 -0.75 4.62 3.98 1axzA1 PHE 158 HB2 -1.65 -0.04 -0.01 -0.04 3.15 1.41 1axzA1 PHE 158 HB3 -0.71 0.08 -0.23 -0.04 3.06 2.16 1axzA1 PHE 158 HD2 0.02 0.10 -0.37 -0.04 7.28 6.99 1axzA1 PHE 158 HE2 0.23 -0.01 -0.33 -0.04 7.38 7.22 1axzA1 PHE 158 HZ 0.33 -0.03 -0.21 -0.04 7.32 7.37 1axzA1 GLN 159 H 0.20 0.13 0.05 -0.55 8.47 8.29 1axzA1 GLN 159 HA -0.05 0.19 0.84 -0.75 4.36 4.58 1axzA1 GLN 159 HB2 0.12 0.01 0.03 -0.04 2.15 2.27 1axzA1 GLN 159 HB3 0.21 -0.05 0.07 -0.04 2.02 2.21 1axzA1 GLN 159 HG2 0.02 0.12 -0.26 -0.04 2.40 2.24 1axzA1 GLN 159 HG3 0.01 0.02 0.06 -0.04 2.39 2.44 1axzA1 GLN 159 HE21 0.03 -0.01 -0.02 -0.04 6.97 6.93 1axzA1 GLN 159 HE22 0.04 -0.04 -0.09 -0.04 7.69 7.57 1axzA1 LEU 160 H -0.07 0.20 0.14 -0.55 8.37 8.10 1axzA1 LEU 160 HA 0.31 0.07 0.50 -0.75 4.35 4.47 1axzA1 LEU 160 HB2 -0.03 0.07 0.05 -0.04 1.64 1.69 1axzA1 LEU 160 HB3 0.00 0.00 0.10 -0.04 1.64 1.70 1axzA1 LEU 160 HG 0.13 0.00 -0.36 -0.04 1.64 1.37 1axzA1 LEU 160 HD13 0.37 -0.00 -0.08 -0.04 0.93 1.18 1axzA1 LEU 160 HD23 0.07 0.01 -0.10 -0.04 0.89 0.84 1axzA1 ASP 161 H -0.40 0.21 0.04 -0.55 8.40 7.71 1axzA1 ASP 161 HA -0.19 0.15 0.76 -0.75 4.63 4.60 1axzA1 ASP 161 HB2 -1.08 0.03 0.07 -0.04 2.71 1.68 1axzA1 ASP 161 HB3 -0.78 -0.04 0.17 -0.04 2.70 2.00 1axzA1 ASN 162 H -0.05 0.25 -0.09 -0.55 8.53 8.10 1axzA1 ASN 162 HA 0.03 0.06 0.48 -0.75 4.76 4.57 1axzA1 ASN 162 HB2 -0.01 0.05 0.15 -0.04 2.88 3.02 1axzA1 ASN 162 HB3 -0.01 0.01 0.10 -0.04 2.79 2.85 1axzA1 ASN 162 HD21 -0.01 0.36 0.13 -0.04 7.03 7.47 1axzA1 ASN 162 HD22 -0.01 -0.00 0.05 -0.04 7.74 7.74 1axzA1 GLY 163 H 0.07 0.64 0.39 -0.55 8.43 8.98 1axzA1 GLY 163 HA2 0.07 -0.09 0.18 -0.51 4.01 3.67 1axzA1 GLY 163 HA3 0.03 0.05 0.38 -0.51 4.01 3.96 1axzA1 GLN 164 H 0.04 0.47 -0.43 -0.55 8.47 8.00 1axzA1 GLN 164 HA 0.04 0.09 0.64 -0.75 4.36 4.37 1axzA1 GLN 164 HB2 -0.04 0.05 0.03 -0.04 2.15 2.14 1axzA1 GLN 164 HB3 0.06 -0.09 0.08 -0.04 2.02 2.03 1axzA1 GLN 164 HG2 -0.05 0.17 -0.24 -0.04 2.40 2.24 1axzA1 GLN 164 HG3 -0.07 -0.08 -0.05 -0.04 2.39 2.15 1axzA1 GLN 164 HE21 -0.01 -0.02 -0.05 -0.04 6.97 6.84 1axzA1 GLN 164 HE22 -0.02 0.07 -0.07 -0.04 7.69 7.63 1axzA1 VAL 165 H 0.03 0.07 0.18 -0.55 8.24 7.97 1axzA1 VAL 165 HA 0.02 0.24 0.64 -0.75 4.13 4.28 1axzA1 VAL 165 HB -0.06 -0.07 0.14 -0.04 2.12 2.09 1axzA1 VAL 165 HG13 -0.04 0.00 -0.13 -0.04 0.97 0.75 1axzA1 VAL 165 HG23 -0.22 0.00 -0.02 -0.04 0.95 0.67 1axzA1 ALA 166 H -0.39 0.72 0.49 -0.55 8.40 8.68 1axzA1 ALA 166 HA -0.49 0.22 1.10 -0.75 4.34 4.41 1axzA1 ALA 166 HB3 -1.26 -0.02 0.04 -0.04 1.41 0.13 1axzA1 ASN 167 H -0.28 0.77 0.45 -0.55 8.53 8.92 1axzA1 ASN 167 HA -0.16 0.18 1.09 -0.75 4.76 5.10 1axzA1 ASN 167 HB2 -0.11 -0.02 0.19 -0.04 2.88 2.89 1axzA1 ASN 167 HB3 -0.09 0.02 0.02 -0.04 2.79 2.70 1axzA1 ASN 167 HD21 -0.04 -0.02 -0.04 -0.04 7.03 6.89 1axzA1 ASN 167 HD22 -0.05 -0.01 -0.02 -0.04 7.74 7.62 1axzA1 VAL 168 H -0.29 0.67 0.45 -0.55 8.24 8.52 1axzA1 VAL 168 HA -0.21 0.38 1.25 -0.75 4.13 4.79 1axzA1 VAL 168 HB -1.36 -0.04 0.14 -0.04 2.12 0.81 1axzA1 VAL 168 HG13 -0.19 0.01 -0.15 -0.04 0.97 0.60 1axzA1 VAL 168 HG23 -0.42 -0.01 -0.18 -0.04 0.95 0.30 1axzA1 VAL 169 H -0.09 0.61 0.41 -0.55 8.24 8.61 1axzA1 VAL 169 HA -0.08 0.26 1.07 -0.75 4.13 4.62 1axzA1 VAL 169 HB -0.05 -0.05 0.15 -0.04 2.12 2.13 1axzA1 VAL 169 HG13 -0.07 -0.00 -0.09 -0.04 0.97 0.76 1axzA1 VAL 169 HG23 -0.06 -0.01 -0.15 -0.04 0.95 0.69 1axzA1 ILE 170 H -0.04 0.70 0.39 -0.55 8.25 8.76 1axzA1 ILE 170 HA -0.02 0.26 1.13 -0.75 4.18 4.80 1axzA1 ILE 170 HB 0.01 -0.05 0.15 -0.04 1.89 1.96 1axzA1 ILE 170 HG12 0.14 0.02 -0.03 -0.04 1.49 1.59 1axzA1 ILE 170 HG13 0.05 -0.09 -0.38 -0.04 1.21 0.74 1axzA1 ILE 170 HG23 0.19 -0.00 -0.17 -0.04 0.93 0.91 1axzA1 ILE 170 HD13 0.30 0.00 -0.06 -0.04 0.88 1.08 1axzA1 LYS 171 H -0.24 0.85 0.42 -0.55 8.42 8.89 1axzA1 LYS 171 HA -0.22 0.26 1.23 -0.75 4.32 4.83 1axzA1 LYS 171 HB2 -0.34 -0.04 -0.10 -0.04 1.87 1.36 1axzA1 LYS 171 HB3 -1.12 -0.03 0.11 -0.04 1.79 0.71 1axzA1 LYS 171 HG2 -0.21 -0.05 -0.14 -0.04 1.46 1.02 1axzA1 LYS 171 HG3 -0.19 0.09 0.10 -0.04 1.46 1.42 1axzA1 LYS 171 HD2 -0.13 -0.01 -0.05 -0.04 1.69 1.46 1axzA1 LYS 171 HD3 -0.07 -0.03 -0.06 -0.04 1.68 1.49 1axzA1 LYS 171 HE2 -0.08 0.02 -0.05 -0.04 2.99 2.84 1axzA1 LYS 171 HE3 -0.03 -0.01 -0.05 -0.04 2.99 2.85 1axzA1 TYR 172 H -0.39 0.77 0.43 -0.55 8.29 8.55 1axzA1 TYR 172 HA -0.21 0.34 1.16 -0.75 4.56 5.10 1axzA1 TYR 172 HB2 -0.89 0.00 -0.05 -0.04 3.06 2.08 1axzA1 TYR 172 HB3 -1.57 -0.10 0.21 -0.04 2.98 1.48 1axzA1 TYR 172 HD2 -0.10 0.02 -0.09 -0.04 7.15 6.94 1axzA1 TYR 172 HE2 0.02 0.12 -0.09 -0.04 6.85 6.86 1axzA1 ASP 173 H -0.40 0.62 0.25 -0.55 8.40 8.33 1axzA1 ASP 173 HA -0.23 0.13 0.97 -0.75 4.63 4.75 1axzA1 ASP 173 HB2 -0.16 -0.00 0.25 -0.04 2.71 2.75 1axzA1 ASP 173 HB3 -0.14 -0.10 0.10 -0.04 2.70 2.52 1axzA1 ALA 174 H -0.21 0.24 0.16 -0.55 8.40 8.05 1axzA1 ALA 174 HA -0.29 0.09 0.38 -0.75 4.34 3.77 1axzA1 ALA 174 HB3 0.02 0.06 -0.09 -0.04 1.41 1.36 1axzA1 SER 175 H -0.11 0.05 -0.10 -0.55 8.46 7.75 1axzA1 SER 175 HA -0.05 0.14 0.43 -0.75 4.49 4.26 1axzA1 SER 175 HB2 -0.04 0.05 0.06 -0.04 3.95 3.98 1axzA1 SER 175 HB3 -0.05 0.01 0.11 -0.04 3.93 3.96 1axzA1 SER 176 H -0.14 0.04 -0.22 -0.55 8.46 7.59 1axzA1 SER 176 HA -0.06 0.23 0.82 -0.75 4.49 4.73 1axzA1 SER 176 HB2 -0.08 0.03 0.08 -0.04 3.95 3.94 1axzA1 SER 176 HB3 -0.08 -0.01 0.00 -0.04 3.93 3.80 1axzA1 LYS 177 H -0.22 0.29 -0.08 -0.55 8.42 7.85 1axzA1 LYS 177 HA -0.21 0.06 0.31 -0.75 4.32 3.72 1axzA1 LYS 177 HB2 -0.01 0.20 0.07 -0.04 1.87 2.10 1axzA1 LYS 177 HB3 0.07 -0.10 0.01 -0.04 1.79 1.73 1axzA1 LYS 177 HG2 0.03 -0.02 0.03 -0.04 1.46 1.45 1axzA1 LYS 177 HG3 -0.03 0.09 -0.35 -0.04 1.46 1.13 1axzA1 LYS 177 HD2 -0.00 0.03 -0.10 -0.04 1.69 1.57 1axzA1 LYS 177 HD3 0.01 -0.13 -0.05 -0.04 1.68 1.47 1axzA1 LYS 177 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.90 1axzA1 LYS 177 HE3 -0.02 0.09 -0.05 -0.04 2.99 2.98 1axzA1 ILE 178 H -0.21 0.06 -0.13 -0.55 8.25 7.42 1axzA1 ILE 178 HA 0.02 0.24 0.85 -0.75 4.18 4.55 1axzA1 ILE 178 HB -0.10 -0.11 0.07 -0.04 1.89 1.71 1axzA1 ILE 178 HG12 -0.04 0.04 -0.16 -0.04 1.49 1.28 1axzA1 ILE 178 HG13 -0.08 0.05 -0.26 -0.04 1.21 0.88 1axzA1 ILE 178 HG23 -0.03 -0.00 -0.27 -0.04 0.93 0.58 1axzA1 ILE 178 HD13 -0.10 -0.01 -0.06 -0.04 0.88 0.67 1axzA1 LEU 179 H 0.15 0.72 0.36 -0.55 8.37 9.05 1axzA1 LEU 179 HA 0.24 0.20 1.00 -0.75 4.35 5.04 1axzA1 LEU 179 HB2 0.31 -0.01 0.03 -0.04 1.64 1.93 1axzA1 LEU 179 HB3 0.18 0.01 0.19 -0.04 1.64 1.97 1axzA1 LEU 179 HG 0.16 -0.01 -0.23 -0.04 1.64 1.52 1axzA1 LEU 179 HD13 0.18 0.04 -0.14 -0.04 0.93 0.97 1axzA1 LEU 179 HD23 0.17 -0.01 -0.12 -0.04 0.89 0.89 1axzA1 HIS 180 H 0.08 0.76 0.36 -0.55 8.41 9.06 1axzA1 HIS 180 HA 0.04 0.28 1.21 -0.75 4.63 5.40 1axzA1 HIS 180 HB2 0.01 0.04 0.06 -0.04 3.26 3.33 1axzA1 HIS 180 HB3 0.00 -0.04 0.01 -0.04 3.20 3.12 1axzA1 HIS 180 HD2 -0.06 0.09 -0.15 -0.04 6.97 6.81 1axzA1 HIS 180 HE1 -0.05 -0.01 -0.06 -0.04 7.75 7.59 1axzA1 ALA 181 H 0.12 0.77 0.43 -0.55 8.40 9.17 1axzA1 ALA 181 HA 0.03 0.33 1.20 -0.75 4.34 5.15 1axzA1 ALA 181 HB3 0.10 -0.02 0.01 -0.04 1.41 1.47 1axzA1 VAL 182 H 0.02 0.64 0.45 -0.55 8.24 8.81 1axzA1 VAL 182 HA 0.07 0.32 1.12 -0.75 4.13 4.88 1axzA1 VAL 182 HB -0.01 -0.08 0.13 -0.04 2.12 2.13 1axzA1 VAL 182 HG13 0.01 0.01 -0.09 -0.04 0.97 0.85 1axzA1 VAL 182 HG23 0.05 -0.01 -0.18 -0.04 0.95 0.77 1axzA1 LEU 183 H 0.08 0.65 0.37 -0.55 8.37 8.92 1axzA1 LEU 183 HA -0.10 0.31 1.06 -0.75 4.35 4.87 1axzA1 LEU 183 HB2 0.04 -0.01 -0.07 -0.04 1.64 1.56 1axzA1 LEU 183 HB3 0.00 -0.04 0.07 -0.04 1.64 1.63 1axzA1 LEU 183 HG -0.36 0.06 -0.04 -0.04 1.64 1.26 1axzA1 LEU 183 HD13 -0.45 -0.01 -0.14 -0.04 0.93 0.29 1axzA1 LEU 183 HD23 -0.34 -0.01 -0.39 -0.04 0.89 0.11 1axzA1 VAL 184 H -0.17 0.69 0.37 -0.55 8.24 8.57 1axzA1 VAL 184 HA -0.00 0.38 1.10 -0.75 4.13 4.85 1axzA1 VAL 184 HB -0.07 -0.05 0.10 -0.04 2.12 2.06 1axzA1 VAL 184 HG13 -0.01 0.00 -0.25 -0.04 0.97 0.67 1axzA1 VAL 184 HG23 -0.03 -0.01 -0.18 -0.04 0.95 0.69 1axzA1 TYR 185 H 0.13 0.60 0.18 -0.55 8.29 8.65 1axzA1 TYR 185 HA -0.04 0.31 1.04 -0.75 4.56 5.12 1axzA1 TYR 185 HB2 0.08 0.01 0.21 -0.04 3.06 3.32 1axzA1 TYR 185 HB3 0.03 -0.20 0.12 -0.04 2.98 2.88 1axzA1 TYR 185 HD2 0.11 0.07 -0.09 -0.04 7.15 7.21 1axzA1 TYR 185 HE2 0.14 0.20 -0.12 -0.04 6.85 7.03 1axzA1 PRO 186 HA 0.02 0.09 0.44 -0.51 4.44 4.49 1axzA1 PRO 186 HB2 0.01 0.01 0.06 -0.04 2.28 2.33 1axzA1 PRO 186 HB3 0.00 0.04 0.07 -0.04 2.02 2.09 1axzA1 PRO 186 HG2 -0.02 0.05 0.04 -0.04 2.03 2.05 1axzA1 PRO 186 HG3 -0.02 0.03 -0.00 -0.04 2.03 2.00 1axzA1 PRO 186 HD2 0.04 0.35 0.33 -0.04 3.68 4.37 1axzA1 PRO 186 HD3 -0.04 0.30 0.13 -0.04 3.65 3.99 1axzA1 SER 187 H 0.09 0.15 -0.15 -0.55 8.46 8.00 1axzA1 SER 187 HA 0.01 0.08 0.35 -0.75 4.49 4.19 1axzA1 SER 187 HB2 -0.01 0.05 0.01 -0.04 3.95 3.95 1axzA1 SER 187 HB3 0.02 -0.00 0.11 -0.04 3.93 4.01 1axzA1 SER 188 H 0.06 0.04 -0.19 -0.55 8.46 7.82 1axzA1 SER 188 HA 0.01 0.25 0.93 -0.75 4.49 4.92 1axzA1 SER 188 HB2 0.01 0.03 0.10 -0.04 3.95 4.05 1axzA1 SER 188 HB3 -0.02 0.00 -0.01 -0.04 3.93 3.85 1axzA1 GLY 189 H 0.06 0.45 0.04 -0.55 8.43 8.43 1axzA1 GLY 189 HA2 0.02 0.00 0.30 -0.51 4.01 3.82 1axzA1 GLY 189 HA3 0.01 0.09 0.53 -0.51 4.01 4.13 1axzA1 ALA 190 H 0.08 -0.03 -0.18 -0.55 8.40 7.72 1axzA1 ALA 190 HA -0.08 0.09 0.46 -0.75 4.34 4.05 1axzA1 ALA 190 HB3 0.09 -0.00 0.04 -0.04 1.41 1.50 1axzA1 ILE 191 H -0.28 0.21 0.23 -0.55 8.25 7.86 1axzA1 ILE 191 HA -0.08 0.26 1.10 -0.75 4.18 4.71 1axzA1 ILE 191 HB -0.10 -0.04 0.14 -0.04 1.89 1.85 1axzA1 ILE 191 HG12 -0.03 -0.01 -0.12 -0.04 1.49 1.29 1axzA1 ILE 191 HG13 -0.05 0.15 -0.33 -0.04 1.21 0.94 1axzA1 ILE 191 HG23 -0.03 -0.01 -0.12 -0.04 0.93 0.72 1axzA1 ILE 191 HD13 -0.03 -0.02 -0.03 -0.04 0.88 0.76 1axzA1 TYR 192 H 0.09 0.70 0.39 -0.55 8.29 8.91 1axzA1 TYR 192 HA 0.06 0.17 0.98 -0.75 4.56 5.01 1axzA1 TYR 192 HB2 0.01 -0.07 0.09 -0.04 3.06 3.04 1axzA1 TYR 192 HB3 0.09 0.08 0.01 -0.04 2.98 3.11 1axzA1 TYR 192 HD2 0.09 0.09 -0.05 -0.04 7.15 7.24 1axzA1 TYR 192 HE2 0.25 0.01 -0.06 -0.04 6.85 7.01 1axzA1 THR 193 H 0.15 0.26 0.22 -0.55 8.28 8.36 1axzA1 THR 193 HA 0.10 0.32 1.13 -0.75 4.39 5.18 1axzA1 THR 193 HB 0.05 -0.03 -0.14 -0.04 4.32 4.16 1axzA1 THR 193 HG23 0.05 -0.01 -0.03 -0.04 1.22 1.19 1axzA1 ILE 194 H 0.09 0.65 0.37 -0.55 8.25 8.82 1axzA1 ILE 194 HA 0.07 0.12 0.69 -0.75 4.18 4.31 1axzA1 ILE 194 HB 0.09 0.07 -0.22 -0.04 1.89 1.79 1axzA1 ILE 194 HG12 0.07 0.00 -0.23 -0.04 1.49 1.29 1axzA1 ILE 194 HG13 0.07 0.05 -0.03 -0.04 1.21 1.26 1axzA1 ILE 194 HG23 0.07 -0.01 -0.15 -0.04 0.93 0.81 1axzA1 ILE 194 HD13 0.06 -0.02 -0.43 -0.04 0.88 0.45 1axzA1 ALA 195 H 0.06 0.29 0.20 -0.55 8.40 8.41 1axzA1 ALA 195 HA 0.10 0.33 0.86 -0.75 4.34 4.88 1axzA1 ALA 195 HB3 0.04 -0.01 -0.02 -0.04 1.41 1.38 1axzA1 GLU 196 H 0.09 0.58 0.35 -0.55 8.60 9.07 1axzA1 GLU 196 HA 0.04 0.07 0.56 -0.75 4.29 4.20 1axzA1 GLU 196 HB2 0.06 0.07 -0.21 -0.04 2.09 1.96 1axzA1 GLU 196 HB3 0.07 -0.03 -0.09 -0.04 1.99 1.90 1axzA1 GLU 196 HG2 0.05 -0.01 -0.04 -0.04 2.34 2.30 1axzA1 GLU 196 HG3 0.05 0.21 0.01 -0.04 2.34 2.57 1axzA1 ILE 197 H 0.04 0.14 0.17 -0.55 8.25 8.05 1axzA1 ILE 197 HA 0.06 0.25 0.78 -0.75 4.18 4.52 1axzA1 ILE 197 HB 0.03 -0.04 0.17 -0.04 1.89 2.00 1axzA1 ILE 197 HG12 0.00 0.10 -0.04 -0.04 1.49 1.51 1axzA1 ILE 197 HG13 0.01 -0.10 0.01 -0.04 1.21 1.09 1axzA1 ILE 197 HG23 0.02 0.01 -0.10 -0.04 0.93 0.83 1axzA1 ILE 197 HD13 0.00 -0.00 0.01 -0.04 0.88 0.85 1axzA1 VAL 198 H 0.16 0.86 0.31 -0.55 8.24 9.02 1axzA1 VAL 198 HA 0.07 0.11 0.68 -0.75 4.13 4.24 1axzA1 VAL 198 HB 0.18 -0.02 0.02 -0.04 2.12 2.25 1axzA1 VAL 198 HG13 0.03 -0.02 -0.26 -0.04 0.97 0.68 1axzA1 VAL 198 HG23 0.10 0.01 -0.34 -0.04 0.95 0.68 1axzA1 ASP 199 H 0.03 0.21 0.01 -0.55 8.40 8.10 1axzA1 ASP 199 HA 0.08 0.16 0.77 -0.75 4.63 4.88 1axzA1 ASP 199 HB2 -0.00 0.07 0.07 -0.04 2.71 2.81 1axzA1 ASP 199 HB3 -0.03 -0.01 0.19 -0.04 2.70 2.80 1axzA1 VAL 200 H 0.03 0.32 0.04 -0.55 8.24 8.08 1axzA1 VAL 200 HA -0.09 0.05 0.25 -0.75 4.13 3.59 1axzA1 VAL 200 HB -0.08 0.03 -0.01 -0.04 2.12 2.02 1axzA1 VAL 200 HG13 -0.38 0.04 -0.06 -0.04 0.97 0.53 1axzA1 VAL 200 HG23 -0.04 0.03 -0.06 -0.04 0.95 0.85 1axzA1 LYS 201 H -0.33 0.07 -0.37 -0.55 8.42 7.22 1axzA1 LYS 201 HA -1.65 0.16 0.30 -0.75 4.32 2.38 1axzA1 LYS 201 HB2 -0.46 -0.04 -0.04 -0.04 1.87 1.29 1axzA1 LYS 201 HB3 -1.02 0.03 -0.05 -0.04 1.79 0.71 1axzA1 LYS 201 HG2 -1.55 0.01 -0.10 -0.04 1.46 -0.22 1axzA1 LYS 201 HG3 -0.46 -0.06 -0.05 -0.04 1.46 0.85 1axzA1 LYS 201 HD2 -0.33 -0.03 -0.06 -0.04 1.69 1.23 1axzA1 LYS 201 HD3 -0.02 0.12 -0.13 -0.04 1.68 1.61 1axzA1 LYS 201 HE2 -0.04 0.08 0.01 -0.04 2.99 3.00 1axzA1 LYS 201 HE3 -0.10 -0.03 -0.02 -0.04 2.99 2.80 1axzA1 GLN 202 H -0.20 0.35 -0.34 -0.55 8.47 7.74 1axzA1 GLN 202 HA -0.08 0.13 0.58 -0.75 4.36 4.23 1axzA1 GLN 202 HB2 -0.05 0.10 0.02 -0.04 2.15 2.18 1axzA1 GLN 202 HB3 -0.03 -0.02 0.10 -0.04 2.02 2.03 1axzA1 GLN 202 HG2 -0.07 0.02 -0.05 -0.04 2.40 2.26 1axzA1 GLN 202 HG3 -0.11 -0.09 -0.04 -0.04 2.39 2.12 1axzA1 GLN 202 HE21 -0.01 -0.02 0.00 -0.04 6.97 6.91 1axzA1 GLN 202 HE22 -0.01 0.02 0.01 -0.04 7.69 7.67 1axzA1 VAL 203 H -0.09 0.25 -0.48 -0.55 8.24 7.37 1axzA1 VAL 203 HA 0.04 0.18 0.97 -0.75 4.13 4.58 1axzA1 VAL 203 HB 0.01 -0.04 0.00 -0.04 2.12 2.05 1axzA1 VAL 203 HG13 0.07 -0.01 -0.31 -0.04 0.97 0.68 1axzA1 VAL 203 HG23 0.01 0.01 -0.25 -0.04 0.95 0.68 1axzA1 LEU 204 H 0.02 0.41 0.14 -0.55 8.37 8.39 1axzA1 LEU 204 HA 0.14 0.22 0.58 -0.75 4.35 4.54 1axzA1 LEU 204 HB2 0.16 -0.03 -0.04 -0.04 1.64 1.69 1axzA1 LEU 204 HB3 0.17 0.11 -0.05 -0.04 1.64 1.83 1axzA1 LEU 204 HG 0.04 -0.13 -0.10 -0.04 1.64 1.41 1axzA1 LEU 204 HD13 0.04 -0.03 -0.11 -0.04 0.93 0.80 1axzA1 LEU 204 HD23 0.07 -0.00 -0.28 -0.04 0.89 0.64 1axzA1 PRO 205 HA 0.31 0.08 0.52 -0.51 4.44 4.83 1axzA1 PRO 205 HB2 0.13 -0.11 0.12 -0.04 2.28 2.38 1axzA1 PRO 205 HB3 0.14 0.04 0.12 -0.04 2.02 2.28 1axzA1 PRO 205 HG2 0.15 0.19 -0.09 -0.04 2.03 2.25 1axzA1 PRO 205 HG3 0.12 -0.01 0.07 -0.04 2.03 2.17 1axzA1 PRO 205 HD2 0.15 0.10 0.12 -0.04 3.68 4.01 1axzA1 PRO 205 HD3 0.15 0.21 0.17 -0.04 3.65 4.14 1axzA1 GLU 206 H -0.08 0.07 0.13 -0.55 8.60 8.18 1axzA1 GLU 206 HA -0.72 0.06 0.38 -0.75 4.29 3.26 1axzA1 GLU 206 HB2 -0.09 -0.06 0.16 -0.04 2.09 2.07 1axzA1 GLU 206 HB3 -0.33 0.09 0.14 -0.04 1.99 1.85 1axzA1 GLU 206 HG2 -1.51 0.03 -0.09 -0.04 2.34 0.73 1axzA1 GLU 206 HG3 -0.92 0.03 0.06 -0.04 2.34 1.47 1axzA1 TRP 207 H 0.23 0.08 -0.08 -0.55 7.97 7.65 1axzA1 TRP 207 HA 0.05 0.28 0.99 -0.75 4.62 5.19 1axzA1 TRP 207 HB2 -0.06 -0.06 0.06 -0.04 3.23 3.13 1axzA1 TRP 207 HB3 -0.04 0.02 -0.09 -0.04 3.23 3.09 1axzA1 TRP 207 HD1 -0.18 -0.08 -0.06 -0.04 7.22 6.86 1axzA1 TRP 207 HE1 -0.46 -0.03 -0.04 -0.04 10.20 9.63 1axzA1 TRP 207 HE3 -0.02 -0.01 -0.47 -0.04 7.59 7.05 1axzA1 TRP 207 HZ2 -0.41 -0.02 -0.04 -0.04 7.44 6.93 1axzA1 TRP 207 HZ3 0.01 0.17 -0.16 -0.04 7.13 7.11 1axzA1 TRP 207 HH2 -0.05 0.01 -0.04 -0.04 7.19 7.07 1axzA1 VAL 208 H 0.20 0.56 0.33 -0.55 8.24 8.78 1axzA1 VAL 208 HA 0.11 0.21 0.97 -0.75 4.13 4.67 1axzA1 VAL 208 HB 0.01 0.10 0.14 -0.04 2.12 2.33 1axzA1 VAL 208 HG13 0.11 -0.01 -0.35 -0.04 0.97 0.68 1axzA1 VAL 208 HG23 0.00 -0.01 -0.16 -0.04 0.95 0.74 1axzA1 ASP 209 H 0.01 0.63 0.20 -0.55 8.40 8.69 1axzA1 ASP 209 HA 0.01 0.13 0.84 -0.75 4.63 4.85 1axzA1 ASP 209 HB2 -0.02 0.13 0.01 -0.04 2.71 2.78 1axzA1 ASP 209 HB3 -0.07 0.06 -0.06 -0.04 2.70 2.58 1axzA1 VAL 210 H -0.05 0.21 0.22 -0.55 8.24 8.06 1axzA1 VAL 210 HA -0.42 0.35 1.11 -0.75 4.13 4.41 1axzA1 VAL 210 HB -0.14 0.04 0.07 -0.04 2.12 2.05 1axzA1 VAL 210 HG13 -0.41 -0.00 -0.14 -0.04 0.97 0.38 1axzA1 VAL 210 HG23 -0.16 -0.01 0.02 -0.04 0.95 0.76 1axzA1 GLY 211 H -0.82 0.63 0.38 -0.55 8.43 8.07 1axzA1 GLY 211 HA2 0.09 0.08 0.71 -0.51 4.01 4.38 1axzA1 GLY 211 HA3 -0.43 0.06 0.41 -0.51 4.01 3.54 1axzA1 LEU 212 H -0.26 0.58 0.42 -0.55 8.37 8.57 1axzA1 LEU 212 HA -0.17 0.32 1.05 -0.75 4.35 4.79 1axzA1 LEU 212 HB2 -0.51 -0.05 0.11 -0.04 1.64 1.15 1axzA1 LEU 212 HB3 -0.43 0.00 0.03 -0.04 1.64 1.20 1axzA1 LEU 212 HG -1.44 -0.05 -0.27 -0.04 1.64 -0.16 1axzA1 LEU 212 HD13 -1.15 -0.01 -0.07 -0.04 0.93 -0.34 1axzA1 LEU 212 HD23 -0.89 0.01 -0.00 -0.04 0.89 -0.03 1axzA1 SER 213 H -0.06 0.56 0.39 -0.55 8.46 8.81 1axzA1 SER 213 HA -0.10 0.22 1.07 -0.75 4.49 4.93 1axzA1 SER 213 HB2 -0.13 -0.05 -0.21 -0.04 3.95 3.52 1axzA1 SER 213 HB3 -0.23 -0.02 -0.02 -0.04 3.93 3.63 1axzA1 GLY 214 H -0.15 0.69 0.42 -0.55 8.43 8.84 1axzA1 GLY 214 HA2 -0.30 0.26 1.04 -0.51 4.01 4.50 1axzA1 GLY 214 HA3 -0.31 -0.08 0.36 -0.51 4.01 3.47 1axzA1 ALA 215 H -0.46 0.55 0.35 -0.55 8.40 8.29 1axzA1 ALA 215 HA -0.08 0.29 0.92 -0.75 4.34 4.71 1axzA1 ALA 215 HB3 -0.06 -0.01 -0.05 -0.04 1.41 1.24 1axzA1 THR 216 H 0.06 0.58 0.41 -0.55 8.28 8.78 1axzA1 THR 216 HA 0.20 0.26 0.94 -0.75 4.39 5.04 1axzA1 THR 216 HB 0.20 0.02 0.32 -0.04 4.32 4.82 1axzA1 THR 216 HG23 0.22 0.02 0.11 -0.04 1.22 1.53 1axzA1 GLY 217 H 0.14 0.63 0.23 -0.55 8.43 8.88 1axzA1 GLY 217 HA2 0.02 -0.06 0.28 -0.51 4.01 3.74 1axzA1 GLY 217 HA3 -0.01 0.18 0.40 -0.51 4.01 4.07 1axzA1 ALA 218 H -0.28 0.14 0.16 -0.55 8.40 7.87 1axzA1 ALA 218 HA -0.22 0.14 0.56 -0.75 4.34 4.06 1axzA1 ALA 218 HB3 -0.81 0.01 0.09 -0.04 1.41 0.66 1axzA1 GLN 219 H -0.12 0.11 -0.15 -0.55 8.47 7.75 1axzA1 GLN 219 HA -0.43 0.22 0.86 -0.75 4.36 4.25 1axzA1 GLN 219 HB2 -0.33 0.01 0.10 -0.04 2.15 1.89 1axzA1 GLN 219 HB3 -0.22 0.01 -0.08 -0.04 2.02 1.69 1axzA1 GLN 219 HG2 -0.22 -0.10 -0.02 -0.04 2.40 2.02 1axzA1 GLN 219 HG3 -0.30 0.13 -0.26 -0.04 2.39 1.93 1axzA1 GLN 219 HE21 -0.09 0.02 -0.01 -0.04 6.97 6.85 1axzA1 GLN 219 HE22 -0.15 -0.05 -0.04 -0.04 7.69 7.41 1axzA1 ARG 220 H -1.06 0.14 0.09 -0.55 8.46 7.08 1axzA1 ARG 220 HA -2.97 -0.03 0.35 -0.75 4.34 0.94 1axzA1 ARG 220 HB2 -0.84 0.01 0.12 -0.04 1.90 1.16 1axzA1 ARG 220 HB3 -0.55 0.02 0.11 -0.04 1.80 1.34 1axzA1 ARG 220 HG2 -0.42 0.07 -0.21 -0.04 1.67 1.07 1axzA1 ARG 220 HG3 -0.40 -0.04 0.03 -0.04 1.67 1.22 1axzA1 ARG 220 HD2 -0.09 0.01 -0.02 -0.04 3.22 3.08 1axzA1 ARG 220 HD3 -0.14 -0.01 0.01 -0.04 3.22 3.04 1axzA1 ASP 221 H -0.79 0.06 0.15 -0.55 8.40 7.27 1axzA1 ASP 221 HA -0.34 0.01 0.29 -0.75 4.63 3.84 1axzA1 ASP 221 HB2 -0.49 0.18 -0.12 -0.04 2.71 2.23 1axzA1 ASP 221 HB3 -1.19 0.05 0.19 -0.04 2.70 1.71 1axzA1 ALA 222 H -0.25 0.44 -0.46 -0.55 8.40 7.58 1axzA1 ALA 222 HA -0.06 0.32 0.46 -0.75 4.34 4.30 1axzA1 ALA 222 HB3 -0.13 -0.04 0.06 -0.04 1.41 1.27 1axzA1 ALA 223 H 0.12 0.59 -0.07 -0.55 8.40 8.49 1axzA1 ALA 223 HA 0.17 0.18 0.79 -0.75 4.34 4.72 1axzA1 ALA 223 HB3 0.24 0.01 -0.38 -0.04 1.41 1.25 1axzA1 GLU 224 H 0.12 0.39 0.27 -0.55 8.60 8.83 1axzA1 GLU 224 HA 0.03 0.19 0.73 -0.75 4.29 4.48 1axzA1 GLU 224 HB2 -0.04 -0.01 -0.01 -0.04 2.09 1.98 1axzA1 GLU 224 HB3 0.06 0.03 -0.20 -0.04 1.99 1.83 1axzA1 GLU 224 HG2 0.05 0.02 -0.13 -0.04 2.34 2.24 1axzA1 GLU 224 HG3 -0.56 0.20 -0.34 -0.04 2.34 1.60 1axzA1 THR 225 H -0.08 0.30 0.33 -0.55 8.28 8.28 1axzA1 THR 225 HA -0.07 0.17 0.66 -0.75 4.39 4.39 1axzA1 THR 225 HB -0.02 -0.02 0.09 -0.04 4.32 4.33 1axzA1 THR 225 HG23 -0.00 0.05 0.04 -0.04 1.22 1.26 1axzA1 HIS 226 H -0.01 0.15 -0.01 -0.55 8.41 8.01 1axzA1 HIS 226 HA 0.06 0.21 0.65 -0.75 4.63 4.78 1axzA1 HIS 226 HB2 -0.03 -0.16 0.14 -0.04 3.26 3.17 1axzA1 HIS 226 HB3 -0.06 0.04 0.07 -0.04 3.20 3.21 1axzA1 HIS 226 HD2 0.02 -0.01 -0.12 -0.04 6.97 6.81 1axzA1 HIS 226 HE1 0.06 0.05 -0.06 -0.04 7.75 7.76 1axzA1 ASP 227 H 0.05 0.49 0.17 -0.55 8.40 8.56 1axzA1 ASP 227 HA -0.11 0.27 1.07 -0.75 4.63 5.10 1axzA1 ASP 227 HB2 -0.08 -0.01 0.11 -0.04 2.71 2.69 1axzA1 ASP 227 HB3 -0.33 0.04 -0.07 -0.04 2.70 2.30 1axzA1 VAL 228 H -0.22 0.77 0.41 -0.55 8.24 8.66 1axzA1 VAL 228 HA 0.03 0.25 1.15 -0.75 4.13 4.81 1axzA1 VAL 228 HB -0.20 -0.04 0.14 -0.04 2.12 1.98 1axzA1 VAL 228 HG13 0.20 0.00 -0.03 -0.04 0.97 1.10 1axzA1 VAL 228 HG23 -0.14 0.00 -0.17 -0.04 0.95 0.61 1axzA1 TYR 229 H 0.28 0.59 0.35 -0.55 8.29 8.96 1axzA1 TYR 229 HA 0.30 0.14 0.95 -0.75 4.56 5.18 1axzA1 TYR 229 HB2 0.14 -0.02 0.05 -0.04 3.06 3.19 1axzA1 TYR 229 HB3 0.13 0.05 0.06 -0.04 2.98 3.18 1axzA1 TYR 229 HD2 0.11 0.04 -0.19 -0.04 7.15 7.07 1axzA1 TYR 229 HE2 0.07 -0.01 -0.23 -0.04 6.85 6.65 1axzA1 SER 230 H 0.43 0.20 0.32 -0.55 8.46 8.86 1axzA1 SER 230 HA 0.02 0.23 0.47 -0.75 4.49 4.46 1axzA1 SER 230 HB2 0.16 0.03 0.13 -0.04 3.95 4.23 1axzA1 SER 230 HB3 0.14 0.26 -0.07 -0.04 3.93 4.22 1axzA1 TRP 231 H 0.35 0.53 0.24 -0.55 7.97 8.55 1axzA1 TRP 231 HA 0.35 0.28 0.91 -0.75 4.62 5.40 1axzA1 TRP 231 HB2 0.48 0.05 -0.22 -0.04 3.23 3.49 1axzA1 TRP 231 HB3 0.59 -0.06 -0.00 -0.04 3.23 3.71 1axzA1 TRP 231 HD1 0.36 0.17 0.10 -0.04 7.22 7.81 1axzA1 TRP 231 HE1 0.27 -0.01 -0.09 -0.04 10.20 10.33 1axzA1 TRP 231 HE3 0.29 -0.04 -0.14 -0.04 7.59 7.66 1axzA1 TRP 231 HZ2 0.31 0.00 -0.20 -0.04 7.44 7.52 1axzA1 TRP 231 HZ3 -0.00 -0.02 -0.24 -0.04 7.13 6.83 1axzA1 TRP 231 HH2 0.02 0.10 -0.15 -0.04 7.19 7.12 1axzA1 SER 232 H 0.38 0.73 0.47 -0.55 8.46 9.49 1axzA1 SER 232 HA -0.23 0.19 0.96 -0.75 4.49 4.66 1axzA1 SER 232 HB2 -0.15 0.09 0.22 -0.04 3.95 4.07 1axzA1 SER 232 HB3 -0.01 -0.09 0.05 -0.04 3.93 3.84 1axzA1 PHE 233 H -0.75 0.65 0.45 -0.55 8.34 8.14 1axzA1 PHE 233 HA -0.32 0.29 0.99 -0.75 4.62 4.83 1axzA1 PHE 233 HB2 -0.76 0.04 -0.15 -0.04 3.15 2.24 1axzA1 PHE 233 HB3 -2.31 -0.07 0.01 -0.04 3.06 0.64 1axzA1 PHE 233 HD2 -0.18 -0.04 -0.17 -0.04 7.28 6.84 1axzA1 PHE 233 HE2 -0.06 -0.02 -0.17 -0.04 7.38 7.10 1axzA1 PHE 233 HZ -0.20 -0.00 -0.15 -0.04 7.32 6.92 1axzA1 GLN 234 H -0.88 0.60 0.45 -0.55 8.47 8.10 1axzA1 GLN 234 HA -0.34 0.29 1.04 -0.75 4.36 4.60 1axzA1 GLN 234 HB2 -0.23 -0.05 0.06 -0.04 2.15 1.88 1axzA1 GLN 234 HB3 -0.19 0.03 0.15 -0.04 2.02 1.97 1axzA1 GLN 234 HG2 -0.17 -0.00 -0.05 -0.04 2.40 2.14 1axzA1 GLN 234 HG3 -0.28 -0.03 -0.60 -0.04 2.39 1.44 1axzA1 GLN 234 HE21 -0.11 -0.02 -0.06 -0.04 6.97 6.74 1axzA1 GLN 234 HE22 -0.12 0.02 -0.05 -0.04 7.69 7.49 1axzA1 ALA 235 H -0.16 0.66 0.45 -0.55 8.40 8.81 1axzA1 ALA 235 HA -0.07 0.25 1.05 -0.75 4.34 4.81 1axzA1 ALA 235 HB3 0.05 -0.01 -0.01 -0.04 1.41 1.41 1axzA1 SER 236 H 0.03 0.60 0.33 -0.55 8.46 8.87 1axzA1 SER 236 HA -0.00 0.28 0.98 -0.75 4.49 5.00 1axzA1 SER 236 HB2 -0.01 -0.06 0.14 -0.04 3.95 3.97 1axzA1 SER 236 HB3 -0.01 0.01 -0.09 -0.04 3.93 3.80 1axzA1 LEU 237 H -0.01 0.80 0.19 -0.55 8.37 8.80 1axzA1 LEU 237 HA -0.01 0.11 0.66 -0.75 4.35 4.35 1axzA1 LEU 237 HB2 -0.12 0.14 0.10 -0.04 1.64 1.73 1axzA1 LEU 237 HB3 -0.11 -0.17 0.15 -0.04 1.64 1.47 1axzA1 LEU 237 HG -0.17 0.04 -0.30 -0.04 1.64 1.17 1axzA1 LEU 237 HD13 -0.75 -0.02 -0.21 -0.04 0.93 -0.09 1axzA1 LEU 237 HD23 -0.09 0.01 -0.31 -0.04 0.89 0.46 1axzA1 PRO 238 HA -0.01 0.01 0.37 -0.51 4.44 4.31 1axzA1 PRO 238 HB2 0.00 -0.00 -0.02 -0.04 2.28 2.22 1axzA1 PRO 238 HB3 -0.00 0.01 0.10 -0.04 2.02 2.09 1axzA1 PRO 238 HG2 0.01 -0.08 0.06 -0.04 2.03 1.98 1axzA1 PRO 238 HG3 0.01 0.06 0.14 -0.04 2.03 2.20 1axzA1 PRO 238 HD2 0.01 0.07 0.02 -0.04 3.68 3.74 1axzA1 PRO 238 HD3 0.01 0.18 0.26 -0.04 3.65 4.06 1axzA1 GLU 239 H -0.00 0.21 0.09 -0.55 8.60 8.35 1axzA1 GLU 239 HA 0.00 0.08 0.27 -0.75 4.29 3.88 1axzA1 GLU 239 HB2 -0.01 0.12 -0.15 -0.04 2.09 2.02 1axzA1 GLU 239 HB3 0.00 0.21 -0.02 -0.04 1.99 2.14 1axzA1 GLU 239 HG2 0.01 -0.01 0.04 -0.04 2.34 2.34 1axzA1 GLU 239 HG3 0.01 -0.04 0.05 -0.04 2.34 2.32