============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TYR 3 0.840 -8.649 -15.545 14.103 -99.200 -91.000 TYR 17 0.840 -7.925 -8.912 14.297 -99.200 -91.000 PHE 29 1.000 10.523 2.075 8.595 -99.200 -91.000 TYR 33 0.840 9.798 1.281 1.355 -99.200 -91.000 TRP 34 1.040 13.659 -1.067 -1.209 -99.200 -91.000 TRP6 34 1.020 15.902 -1.586 -1.725 -99.200 -91.000 HIS 36 0.900 10.316 -10.027 -7.452 -99.200 -91.000 TYR 42 0.840 4.113 -1.868 -3.614 -99.200 -91.000 PHE 52 1.000 -0.517 2.934 -2.548 -99.200 -91.000 PHE 58 1.000 10.905 6.652 -3.992 -99.200 -91.000 TRP 64 1.040 12.394 10.616 6.760 -99.200 -91.000 TRP6 64 1.020 12.334 8.842 8.314 -99.200 -91.000 PHE 67 1.000 5.292 1.507 -4.783 -99.200 -91.000 HIS 83 0.900 5.841 3.296 19.322 -99.200 -91.000 HIS 98 0.900 -2.349 0.901 1.296 -99.200 -91.000 HIS 101 0.900 4.634 5.004 8.961 -99.200 -91.000 PHE 103 1.000 8.022 10.223 5.017 -99.200 -91.000 TYR 114 0.840 -0.616 8.018 0.203 -99.200 -91.000 PHE 123 1.000 5.814 -7.834 -5.108 -99.200 -91.000 HIS 127 0.900 0.297 -8.397 -20.252 -99.200 -91.000 TYR 134 0.840 -4.313 -1.970 -11.243 -99.200 -91.000 TYR 137 0.840 -8.162 -0.839 -8.613 -99.200 -91.000 HIS 139 0.900 -11.050 4.236 -17.929 -99.200 -91.000 PHE 141 1.000 0.100 5.247 -16.909 -99.200 -91.000 HIS 146 0.900 -11.202 6.048 -32.202 -99.200 -91.000 HIS 147 0.900 -11.628 0.689 -26.474 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xm0A3 MET 1 HA 0.01 -0.13 0.17 -0.75 4.52 3.82 1xm0A3 MET 1 HB2 0.01 0.03 -0.01 -0.04 2.15 2.14 1xm0A3 MET 1 HB3 0.01 -0.05 -0.05 -0.04 2.03 1.90 1xm0A3 MET 1 HG2 0.00 0.02 0.03 -0.04 2.63 2.64 1xm0A3 MET 1 HG3 0.00 0.01 0.00 -0.04 2.56 2.53 1xm0A3 MET 1 HE3 0.00 0.01 0.01 -0.04 2.10 2.07 1xm0A3 ALA 2 H 0.03 0.01 -0.05 -0.55 8.40 7.85 1xm0A3 ALA 2 HA 0.03 0.14 0.54 -0.75 4.34 4.31 1xm0A3 ALA 2 HB3 0.04 0.03 -0.03 -0.04 1.41 1.40 1xm0A3 TYR 3 H 0.12 0.18 0.10 -0.55 8.29 8.14 1xm0A3 TYR 3 HA -0.03 0.21 0.98 -0.75 4.56 4.97 1xm0A3 TYR 3 HB2 -0.04 0.02 -0.01 -0.04 3.06 2.98 1xm0A3 TYR 3 HB3 -0.03 -0.01 0.13 -0.04 2.98 3.03 1xm0A3 TYR 3 HD2 -0.07 0.03 -0.06 -0.04 7.15 7.00 1xm0A3 TYR 3 HE2 -0.19 0.00 -0.04 -0.04 6.85 6.59 1xm0A3 ASN 4 H -0.20 0.29 0.08 -0.55 8.53 8.15 1xm0A3 ASN 4 HA -0.04 0.21 1.00 -0.75 4.76 5.17 1xm0A3 ASN 4 HB2 -0.03 0.05 -0.05 -0.04 2.88 2.80 1xm0A3 ASN 4 HB3 -0.07 -0.03 0.14 -0.04 2.79 2.79 1xm0A3 ASN 4 HD21 -0.01 0.03 -0.01 -0.04 7.03 6.99 1xm0A3 ASN 4 HD22 -0.01 0.04 0.01 -0.04 7.74 7.74 1xm0A3 LYS 5 H -0.05 0.27 0.13 -0.55 8.42 8.22 1xm0A3 LYS 5 HA -0.10 0.09 0.32 -0.75 4.32 3.87 1xm0A3 LYS 5 HB2 -0.02 0.03 0.02 -0.04 1.87 1.85 1xm0A3 LYS 5 HB3 -0.02 0.06 0.08 -0.04 1.79 1.86 1xm0A3 LYS 5 HG2 0.01 0.05 0.04 -0.04 1.46 1.52 1xm0A3 LYS 5 HG3 0.00 -0.01 0.04 -0.04 1.46 1.45 1xm0A3 LYS 5 HD2 0.02 0.06 0.05 -0.04 1.69 1.78 1xm0A3 LYS 5 HD3 -0.00 -0.07 0.12 -0.04 1.68 1.69 1xm0A3 LYS 5 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 1xm0A3 LYS 5 HE3 0.00 0.04 0.02 -0.04 2.99 3.01 1xm0A3 GLU 6 H -0.06 0.07 -0.60 -0.55 8.60 7.47 1xm0A3 GLU 6 HA -0.04 0.12 0.38 -0.75 4.29 4.00 1xm0A3 GLU 6 HB2 -0.03 0.02 0.07 -0.04 2.09 2.11 1xm0A3 GLU 6 HB3 -0.04 -0.01 0.08 -0.04 1.99 1.97 1xm0A3 GLU 6 HG2 -0.03 -0.01 -0.08 -0.04 2.34 2.18 1xm0A3 GLU 6 HG3 -0.03 0.04 0.02 -0.04 2.34 2.32 1xm0A3 GLU 7 H -0.07 0.27 -0.04 -0.55 8.60 8.22 1xm0A3 GLU 7 HA -0.04 -0.02 0.44 -0.75 4.29 3.92 1xm0A3 GLU 7 HB2 -0.05 0.06 0.03 -0.04 2.09 2.09 1xm0A3 GLU 7 HB3 0.01 0.04 0.11 -0.04 1.99 2.10 1xm0A3 GLU 7 HG2 -0.03 -0.06 0.09 -0.04 2.34 2.30 1xm0A3 GLU 7 HG3 -0.08 0.08 0.15 -0.04 2.34 2.46 1xm0A3 LYS 8 H -0.08 0.01 -0.76 -0.55 8.42 7.04 1xm0A3 LYS 8 HA -0.00 0.15 0.34 -0.75 4.32 4.05 1xm0A3 LYS 8 HB2 -0.07 -0.20 0.12 -0.04 1.87 1.67 1xm0A3 LYS 8 HB3 -0.03 0.14 0.08 -0.04 1.79 1.95 1xm0A3 LYS 8 HG2 0.01 0.04 0.12 -0.04 1.46 1.59 1xm0A3 LYS 8 HG3 0.04 -0.07 0.04 -0.04 1.46 1.42 1xm0A3 LYS 8 HD2 0.04 -0.05 0.02 -0.04 1.69 1.66 1xm0A3 LYS 8 HD3 0.01 0.05 0.00 -0.04 1.68 1.69 1xm0A3 LYS 8 HE2 0.02 0.04 0.03 -0.04 2.99 3.03 1xm0A3 LYS 8 HE3 0.05 -0.10 0.06 -0.04 2.99 2.96 1xm0A3 ILE 9 H -0.04 0.44 -0.32 -0.55 8.25 7.78 1xm0A3 ILE 9 HA -0.03 0.10 0.64 -0.75 4.18 4.13 1xm0A3 ILE 9 HB -0.04 -0.06 0.01 -0.04 1.89 1.76 1xm0A3 ILE 9 HG12 -0.03 -0.11 0.01 -0.04 1.49 1.32 1xm0A3 ILE 9 HG13 -0.04 0.11 0.31 -0.04 1.21 1.55 1xm0A3 ILE 9 HG23 -0.03 -0.01 -0.05 -0.04 0.93 0.80 1xm0A3 ILE 9 HD13 -0.04 -0.05 -0.23 -0.04 0.88 0.52 1xm0A3 LYS 10 H -0.04 0.15 -0.26 -0.55 8.42 7.72 1xm0A3 LYS 10 HA -0.05 0.09 0.54 -0.75 4.32 4.14 1xm0A3 LYS 10 HB2 -0.05 -0.07 0.02 -0.04 1.87 1.73 1xm0A3 LYS 10 HB3 -0.05 -0.16 0.18 -0.04 1.79 1.72 1xm0A3 LYS 10 HG2 -0.06 0.34 -0.11 -0.04 1.46 1.58 1xm0A3 LYS 10 HG3 -0.06 -0.08 0.16 -0.04 1.46 1.44 1xm0A3 LYS 10 HD2 -0.04 -0.08 0.03 -0.04 1.69 1.56 1xm0A3 LYS 10 HD3 -0.06 -0.05 0.06 -0.04 1.68 1.59 1xm0A3 LYS 10 HE2 -0.06 -0.03 -0.03 -0.04 2.99 2.84 1xm0A3 LYS 10 HE3 -0.06 0.05 -0.02 -0.04 2.99 2.92 1xm0A3 SER 11 H -0.05 -0.13 0.23 -0.55 8.46 7.96 1xm0A3 SER 11 HA -0.10 -0.05 0.40 -0.75 4.49 3.98 1xm0A3 SER 11 HB2 -0.05 -0.27 0.28 -0.04 3.95 3.88 1xm0A3 SER 11 HB3 -0.05 0.06 -0.03 -0.04 3.93 3.87 1xm0A3 LEU 12 H -0.04 0.36 -0.28 -0.55 8.37 7.86 1xm0A3 LEU 12 HA -0.04 0.13 0.36 -0.75 4.35 4.05 1xm0A3 LEU 12 HB2 -0.03 -0.35 0.22 -0.04 1.64 1.44 1xm0A3 LEU 12 HB3 -0.07 0.34 0.48 -0.04 1.64 2.35 1xm0A3 LEU 12 HG -0.07 -0.17 -0.37 -0.04 1.64 0.99 1xm0A3 LEU 12 HD13 -0.29 -0.00 -0.19 -0.04 0.93 0.40 1xm0A3 LEU 12 HD23 0.00 -0.03 -0.53 -0.04 0.89 0.29 1xm0A3 ASN 13 H 0.00 0.10 0.18 -0.55 8.53 8.27 1xm0A3 ASN 13 HA 0.02 0.26 0.67 -0.75 4.76 4.96 1xm0A3 ASN 13 HB2 0.03 -0.22 0.12 -0.04 2.88 2.77 1xm0A3 ASN 13 HB3 0.01 0.18 0.17 -0.04 2.79 3.11 1xm0A3 ASN 13 HD21 0.02 -0.04 0.05 -0.04 7.03 7.02 1xm0A3 ASN 13 HD22 0.02 0.13 0.06 -0.04 7.74 7.90 1xm0A3 ARG 14 H 0.06 0.23 0.19 -0.55 8.46 8.40 1xm0A3 ARG 14 HA 0.20 0.12 0.31 -0.75 4.34 4.22 1xm0A3 ARG 14 HB2 0.13 0.05 0.13 -0.04 1.90 2.17 1xm0A3 ARG 14 HB3 0.08 -0.02 0.10 -0.04 1.80 1.91 1xm0A3 ARG 14 HG2 0.22 0.01 0.06 -0.04 1.67 1.91 1xm0A3 ARG 14 HG3 0.12 0.01 -0.00 -0.04 1.67 1.77 1xm0A3 ARG 14 HD2 0.05 -0.03 -0.30 -0.04 3.22 2.90 1xm0A3 ARG 14 HD3 0.04 -0.00 -0.20 -0.04 3.22 3.01 1xm0A3 MET 15 H 0.06 0.03 -0.33 -0.55 8.47 7.69 1xm0A3 MET 15 HA 0.06 0.14 0.45 -0.75 4.52 4.41 1xm0A3 MET 15 HB2 0.03 -0.03 0.02 -0.04 2.15 2.13 1xm0A3 MET 15 HB3 0.03 0.08 -0.04 -0.04 2.03 2.05 1xm0A3 MET 15 HG2 0.02 0.06 -0.02 -0.04 2.63 2.65 1xm0A3 MET 15 HG3 0.03 -0.11 0.03 -0.04 2.56 2.47 1xm0A3 MET 15 HE3 0.01 0.01 -0.02 -0.04 2.10 2.07 1xm0A3 GLN 16 H 0.05 -0.00 -0.16 -0.55 8.47 7.81 1xm0A3 GLN 16 HA 0.03 0.05 0.31 -0.75 4.36 4.01 1xm0A3 GLN 16 HB2 0.01 0.00 0.15 -0.04 2.15 2.27 1xm0A3 GLN 16 HB3 0.02 -0.02 0.18 -0.04 2.02 2.16 1xm0A3 GLN 16 HG2 -0.04 0.13 -0.10 -0.04 2.40 2.35 1xm0A3 GLN 16 HG3 -0.01 -0.05 0.04 -0.04 2.39 2.33 1xm0A3 GLN 16 HE21 -0.01 -0.25 0.17 -0.04 6.97 6.84 1xm0A3 GLN 16 HE22 -0.01 0.02 0.09 -0.04 7.69 7.75 1xm0A3 TYR 17 H 0.17 0.40 -0.58 -0.55 8.29 7.74 1xm0A3 TYR 17 HA 0.02 0.07 0.27 -0.75 4.56 4.16 1xm0A3 TYR 17 HB2 0.06 0.08 0.00 -0.04 3.06 3.16 1xm0A3 TYR 17 HB3 0.06 0.01 -0.02 -0.04 2.98 3.00 1xm0A3 TYR 17 HD2 0.03 -0.00 -0.14 -0.04 7.15 7.00 1xm0A3 TYR 17 HE2 -0.01 -0.03 -0.03 -0.04 6.85 6.73 1xm0A3 GLU 18 H 0.17 0.35 -0.25 -0.55 8.60 8.32 1xm0A3 GLU 18 HA 0.12 0.06 0.46 -0.75 4.29 4.18 1xm0A3 GLU 18 HB2 0.05 -0.05 0.02 -0.04 2.09 2.07 1xm0A3 GLU 18 HB3 0.06 0.01 0.08 -0.04 1.99 2.10 1xm0A3 GLU 18 HG2 0.06 0.05 0.12 -0.04 2.34 2.52 1xm0A3 GLU 18 HG3 0.06 0.01 -0.10 -0.04 2.34 2.26 1xm0A3 VAL 19 H 0.06 0.32 -0.25 -0.55 8.24 7.83 1xm0A3 VAL 19 HA 0.04 -0.12 0.43 -0.75 4.13 3.72 1xm0A3 VAL 19 HB 0.02 0.15 0.02 -0.04 2.12 2.27 1xm0A3 VAL 19 HG13 0.03 -0.00 -0.27 -0.04 0.97 0.69 1xm0A3 VAL 19 HG23 0.01 0.00 0.02 -0.04 0.95 0.94 1xm0A3 THR 20 H 0.03 0.50 -0.33 -0.55 8.28 7.94 1xm0A3 THR 20 HA -0.01 0.04 0.43 -0.75 4.39 4.09 1xm0A3 THR 20 HB -0.01 0.18 0.15 -0.04 4.32 4.60 1xm0A3 THR 20 HG23 -0.04 -0.02 0.01 -0.04 1.22 1.13 1xm0A3 GLN 21 H 0.06 0.22 -0.28 -0.55 8.47 7.92 1xm0A3 GLN 21 HA 0.04 0.08 0.50 -0.75 4.36 4.22 1xm0A3 GLN 21 HB2 0.07 0.06 0.20 -0.04 2.15 2.44 1xm0A3 GLN 21 HB3 0.05 -0.04 0.16 -0.04 2.02 2.15 1xm0A3 GLN 21 HG2 0.06 -0.04 0.06 -0.04 2.40 2.44 1xm0A3 GLN 21 HG3 0.06 0.01 0.03 -0.04 2.39 2.45 1xm0A3 GLN 21 HE21 0.08 -0.09 -0.00 -0.04 6.97 6.91 1xm0A3 GLN 21 HE22 0.30 0.00 0.03 -0.04 7.69 7.98 1xm0A3 ASN 22 H 0.03 0.37 -0.85 -0.55 8.53 7.53 1xm0A3 ASN 22 HA 0.04 0.10 0.31 -0.75 4.76 4.45 1xm0A3 ASN 22 HB2 0.04 0.05 -0.36 -0.04 2.88 2.57 1xm0A3 ASN 22 HB3 0.04 -0.02 0.20 -0.04 2.79 2.97 1xm0A3 ASN 22 HD21 0.05 0.02 -0.01 -0.04 7.03 7.06 1xm0A3 ASN 22 HD22 0.11 -0.02 0.04 -0.04 7.74 7.82 1xm0A3 ASN 23 H 0.04 0.30 -0.40 -0.55 8.53 7.92 1xm0A3 ASN 23 HA 0.03 0.04 0.30 -0.75 4.76 4.38 1xm0A3 ASN 23 HB2 0.04 0.16 0.06 -0.04 2.88 3.10 1xm0A3 ASN 23 HB3 0.03 -0.07 -0.14 -0.04 2.79 2.57 1xm0A3 ASN 23 HD21 0.03 0.08 -0.12 -0.04 7.03 6.98 1xm0A3 ASN 23 HD22 0.02 -0.04 -0.01 -0.04 7.74 7.67 1xm0A3 GLY 24 H 0.04 0.16 -0.48 -0.55 8.43 7.60 1xm0A3 GLY 24 HA2 0.03 0.14 0.60 -0.51 4.01 4.27 1xm0A3 GLY 24 HA3 0.03 -0.02 0.13 -0.51 4.01 3.65 1xm0A3 THR 25 H 0.04 0.11 0.08 -0.55 8.28 7.95 1xm0A3 THR 25 HA 0.04 0.09 0.53 -0.75 4.39 4.30 1xm0A3 THR 25 HB 0.04 0.07 -0.12 -0.04 4.32 4.27 1xm0A3 THR 25 HG23 0.08 0.01 0.00 -0.04 1.22 1.27 1xm0A3 GLU 26 H 0.03 0.13 0.16 -0.55 8.60 8.38 1xm0A3 GLU 26 HA 0.03 0.06 0.52 -0.75 4.29 4.14 1xm0A3 GLU 26 HB2 0.02 0.01 0.12 -0.04 2.09 2.20 1xm0A3 GLU 26 HB3 0.06 0.05 0.01 -0.04 1.99 2.07 1xm0A3 GLU 26 HG2 0.02 -0.06 0.06 -0.04 2.34 2.32 1xm0A3 GLU 26 HG3 0.01 0.01 0.01 -0.04 2.34 2.32 1xm0A3 PRO 27 HA 0.02 0.04 0.33 -0.51 4.44 4.33 1xm0A3 PRO 27 HB2 0.03 0.06 -0.01 -0.04 2.28 2.32 1xm0A3 PRO 27 HB3 0.01 -0.01 0.12 -0.04 2.02 2.11 1xm0A3 PRO 27 HG2 0.04 0.00 0.06 -0.04 2.03 2.09 1xm0A3 PRO 27 HG3 0.02 0.00 0.08 -0.04 2.03 2.09 1xm0A3 PRO 27 HD2 0.03 0.05 0.23 -0.04 3.68 3.94 1xm0A3 PRO 27 HD3 0.02 0.15 0.18 -0.04 3.65 3.96 1xm0A3 PRO 28 HA -0.04 0.17 0.35 -0.51 4.44 4.41 1xm0A3 PRO 28 HB2 -0.20 -0.15 0.11 -0.04 2.28 2.00 1xm0A3 PRO 28 HB3 -0.13 0.10 0.11 -0.04 2.02 2.05 1xm0A3 PRO 28 HG2 -0.05 -0.06 -0.02 -0.04 2.03 1.85 1xm0A3 PRO 28 HG3 -0.05 0.08 0.05 -0.04 2.03 2.06 1xm0A3 PRO 28 HD2 -0.00 0.06 0.17 -0.04 3.68 3.86 1xm0A3 PRO 28 HD3 -0.01 0.19 0.14 -0.04 3.65 3.93 1xm0A3 PHE 29 H -0.58 0.19 -0.00 -0.55 8.34 7.40 1xm0A3 PHE 29 HA 0.04 0.05 0.71 -0.75 4.62 4.68 1xm0A3 PHE 29 HB2 0.37 -0.04 0.09 -0.04 3.15 3.53 1xm0A3 PHE 29 HB3 0.22 0.12 -0.13 -0.04 3.06 3.24 1xm0A3 PHE 29 HD2 0.28 0.05 -0.10 -0.04 7.28 7.47 1xm0A3 PHE 29 HE2 0.32 0.04 -0.06 -0.04 7.38 7.64 1xm0A3 PHE 29 HZ 0.31 0.02 -0.06 -0.04 7.32 7.55 1xm0A3 GLN 30 H -0.04 0.18 -0.06 -0.55 8.47 8.01 1xm0A3 GLN 30 HA 0.07 0.17 0.51 -0.75 4.36 4.36 1xm0A3 GLN 30 HB2 -0.06 -0.00 0.06 -0.04 2.15 2.10 1xm0A3 GLN 30 HB3 -0.10 -0.00 -0.01 -0.04 2.02 1.87 1xm0A3 GLN 30 HG2 -0.08 0.02 -0.07 -0.04 2.40 2.23 1xm0A3 GLN 30 HG3 0.04 0.04 0.13 -0.04 2.39 2.55 1xm0A3 GLN 30 HE21 -0.04 0.01 -0.02 -0.04 6.97 6.89 1xm0A3 GLN 30 HE22 -0.02 0.01 -0.00 -0.04 7.69 7.64 1xm0A3 ASN 31 H -0.15 -0.09 -0.29 -0.55 8.53 7.45 1xm0A3 ASN 31 HA -0.38 0.07 0.17 -0.75 4.76 3.87 1xm0A3 ASN 31 HB2 -2.29 0.28 0.12 -0.04 2.88 0.95 1xm0A3 ASN 31 HB3 -1.21 0.29 0.27 -0.04 2.79 2.09 1xm0A3 ASN 31 HD21 -0.93 0.19 0.08 -0.04 7.03 6.33 1xm0A3 ASN 31 HD22 -0.42 -0.03 -0.05 -0.04 7.74 7.20 1xm0A3 GLU 32 H -0.35 0.21 -0.02 -0.55 8.60 7.89 1xm0A3 GLU 32 HA -0.10 0.18 0.55 -0.75 4.29 4.17 1xm0A3 GLU 32 HB2 0.13 0.20 0.08 -0.04 2.09 2.46 1xm0A3 GLU 32 HB3 0.05 -0.34 0.31 -0.04 1.99 1.97 1xm0A3 GLU 32 HG2 -0.01 -0.34 0.03 -0.04 2.34 1.99 1xm0A3 GLU 32 HG3 0.14 0.37 0.18 -0.04 2.34 2.99 1xm0A3 TYR 33 H -0.61 0.04 -0.37 -0.55 8.29 6.79 1xm0A3 TYR 33 HA 0.28 0.20 0.73 -0.75 4.56 5.02 1xm0A3 TYR 33 HB2 0.41 0.08 -0.03 -0.04 3.06 3.48 1xm0A3 TYR 33 HB3 0.29 0.11 0.02 -0.04 2.98 3.35 1xm0A3 TYR 33 HD2 0.34 0.20 -0.24 -0.04 7.15 7.40 1xm0A3 TYR 33 HE2 0.30 0.01 -0.17 -0.04 6.85 6.94 1xm0A3 TRP 34 H -0.02 0.15 -0.72 -0.55 7.97 6.84 1xm0A3 TRP 34 HA 0.06 0.04 0.39 -0.75 4.62 4.36 1xm0A3 TRP 34 HB2 0.09 0.02 0.09 -0.04 3.23 3.38 1xm0A3 TRP 34 HB3 0.24 0.23 -0.19 -0.04 3.23 3.47 1xm0A3 TRP 34 HD1 -0.24 -0.19 -0.26 -0.04 7.22 6.49 1xm0A3 TRP 34 HE1 -0.02 0.10 -0.04 -0.04 10.20 10.20 1xm0A3 TRP 34 HE3 0.03 0.01 0.01 -0.04 7.59 7.60 1xm0A3 TRP 34 HZ2 0.04 0.07 0.05 -0.04 7.44 7.56 1xm0A3 TRP 34 HZ3 0.02 0.00 0.01 -0.04 7.13 7.12 1xm0A3 TRP 34 HH2 0.02 -0.00 0.00 -0.04 7.19 7.17 1xm0A3 ASP 35 H -0.01 0.13 -0.13 -0.55 8.40 7.84 1xm0A3 ASP 35 HA -0.30 0.24 0.88 -0.75 4.63 4.70 1xm0A3 ASP 35 HB2 -0.11 -0.01 0.18 -0.04 2.71 2.73 1xm0A3 ASP 35 HB3 -0.22 0.21 0.02 -0.04 2.70 2.67 1xm0A3 HIS 36 H 0.04 0.14 -0.39 -0.55 8.41 7.66 1xm0A3 HIS 36 HA -0.01 0.10 0.34 -0.75 4.63 4.30 1xm0A3 HIS 36 HB2 0.03 0.30 0.06 -0.04 3.26 3.61 1xm0A3 HIS 36 HB3 -0.27 -0.14 -0.07 -0.04 3.20 2.68 1xm0A3 HIS 36 HD2 0.03 -0.00 0.01 -0.04 6.97 6.97 1xm0A3 HIS 36 HE1 0.13 -0.04 -0.00 -0.04 7.75 7.80 1xm0A3 LYS 37 H -0.37 0.13 -0.05 -0.55 8.42 7.58 1xm0A3 LYS 37 HA -0.10 -0.02 0.33 -0.75 4.32 3.77 1xm0A3 LYS 37 HB2 -0.08 0.31 0.52 -0.04 1.87 2.58 1xm0A3 LYS 37 HB3 -0.30 -0.05 -0.14 -0.04 1.79 1.26 1xm0A3 LYS 37 HG2 -0.09 -0.02 -0.08 -0.04 1.46 1.24 1xm0A3 LYS 37 HG3 -0.08 -0.06 -0.23 -0.04 1.46 1.05 1xm0A3 LYS 37 HD2 -0.00 0.09 0.06 -0.04 1.69 1.79 1xm0A3 LYS 37 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 1xm0A3 LYS 37 HE2 -0.02 -0.07 -0.04 -0.04 2.99 2.82 1xm0A3 LYS 37 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 1xm0A3 GLU 38 H -0.06 0.19 0.02 -0.55 8.60 8.20 1xm0A3 GLU 38 HA -0.01 -0.01 0.38 -0.75 4.29 3.90 1xm0A3 GLU 38 HB2 0.11 -0.05 0.05 -0.04 2.09 2.16 1xm0A3 GLU 38 HB3 0.03 0.41 0.32 -0.04 1.99 2.70 1xm0A3 GLU 38 HG2 0.21 -0.02 -0.39 -0.04 2.34 2.10 1xm0A3 GLU 38 HG3 0.40 0.06 -0.23 -0.04 2.34 2.52 1xm0A3 GLU 39 H 0.04 0.14 0.17 -0.55 8.60 8.39 1xm0A3 GLU 39 HA 0.06 0.20 0.76 -0.75 4.29 4.56 1xm0A3 GLU 39 HB2 0.03 -0.00 0.11 -0.04 2.09 2.18 1xm0A3 GLU 39 HB3 0.00 0.03 0.21 -0.04 1.99 2.19 1xm0A3 GLU 39 HG2 -0.01 0.12 0.04 -0.04 2.34 2.45 1xm0A3 GLU 39 HG3 0.01 -0.08 -0.11 -0.04 2.34 2.12 1xm0A3 GLY 40 H 0.04 0.25 0.23 -0.55 8.43 8.40 1xm0A3 GLY 40 HA2 0.00 -0.04 0.38 -0.51 4.01 3.84 1xm0A3 GLY 40 HA3 0.02 0.19 0.82 -0.51 4.01 4.53 1xm0A3 LEU 41 H -0.11 0.42 0.16 -0.55 8.37 8.29 1xm0A3 LEU 41 HA 0.03 0.16 1.40 -0.75 4.35 5.19 1xm0A3 LEU 41 HB2 -0.57 -0.10 0.08 -0.04 1.64 1.01 1xm0A3 LEU 41 HB3 -0.91 -0.09 0.06 -0.04 1.64 0.66 1xm0A3 LEU 41 HG -0.13 0.21 -0.42 -0.04 1.64 1.26 1xm0A3 LEU 41 HD13 -0.02 -0.15 -0.02 -0.04 0.93 0.70 1xm0A3 LEU 41 HD23 -0.42 -0.02 -0.15 -0.04 0.89 0.26 1xm0A3 TYR 42 H 0.28 0.60 0.23 -0.55 8.29 8.85 1xm0A3 TYR 42 HA 0.07 0.12 0.49 -0.75 4.56 4.48 1xm0A3 TYR 42 HB2 0.35 -0.08 0.04 -0.04 3.06 3.32 1xm0A3 TYR 42 HB3 0.17 0.02 -0.18 -0.04 2.98 2.94 1xm0A3 TYR 42 HD2 0.00 -0.03 -0.24 -0.04 7.15 6.84 1xm0A3 TYR 42 HE2 -0.26 -0.00 -0.12 -0.04 6.85 6.43 1xm0A3 VAL 43 H -0.08 0.24 0.01 -0.55 8.24 7.86 1xm0A3 VAL 43 HA -0.09 -0.07 1.09 -0.75 4.13 4.30 1xm0A3 VAL 43 HB -0.11 -0.22 0.23 -0.04 2.12 1.98 1xm0A3 VAL 43 HG13 -0.09 0.01 -0.50 -0.04 0.97 0.34 1xm0A3 VAL 43 HG23 -0.09 -0.05 -0.29 -0.04 0.95 0.49 1xm0A3 ASP 44 H -0.18 0.24 0.14 -0.55 8.40 8.06 1xm0A3 ASP 44 HA 0.05 0.07 0.68 -0.75 4.63 4.67 1xm0A3 ASP 44 HB2 -0.93 -0.07 -0.08 -0.04 2.71 1.58 1xm0A3 ASP 44 HB3 -1.10 -0.08 -0.07 -0.04 2.70 1.41 1xm0A3 ILE 45 H -0.00 0.36 0.32 -0.55 8.25 8.38 1xm0A3 ILE 45 HA -0.05 -0.06 0.26 -0.75 4.18 3.57 1xm0A3 ILE 45 HB -0.05 0.31 0.18 -0.04 1.89 2.28 1xm0A3 ILE 45 HG12 -0.06 -0.33 -0.32 -0.04 1.49 0.74 1xm0A3 ILE 45 HG13 -0.04 0.26 0.16 -0.04 1.21 1.56 1xm0A3 ILE 45 HG23 -0.03 -0.06 0.11 -0.04 0.93 0.91 1xm0A3 ILE 45 HD13 0.08 -0.08 0.22 -0.04 0.88 1.06 1xm0A3 VAL 46 H -0.08 -0.06 -0.32 -0.55 8.24 7.23 1xm0A3 VAL 46 HA -0.06 0.06 0.88 -0.75 4.13 4.25 1xm0A3 VAL 46 HB -0.08 0.12 0.21 -0.04 2.12 2.33 1xm0A3 VAL 46 HG13 -0.04 -0.07 0.12 -0.04 0.97 0.94 1xm0A3 VAL 46 HG23 -0.10 0.01 -0.25 -0.04 0.95 0.57 1xm0A3 SER 47 H -0.07 0.09 0.02 -0.55 8.46 7.96 1xm0A3 SER 47 HA -0.07 -0.01 0.37 -0.75 4.49 4.03 1xm0A3 SER 47 HB2 -0.04 -0.00 -0.38 -0.04 3.95 3.48 1xm0A3 SER 47 HB3 -0.04 -0.01 0.01 -0.04 3.93 3.85 1xm0A3 GLY 48 H -0.04 0.58 0.65 -0.55 8.43 9.08 1xm0A3 GLY 48 HA2 -0.03 0.47 0.87 -0.51 4.01 4.81 1xm0A3 GLY 48 HA3 -0.02 -0.12 0.45 -0.51 4.01 3.81 1xm0A3 LYS 49 H -0.06 0.09 -0.83 -0.55 8.42 7.07 1xm0A3 LYS 49 HA -0.04 0.22 0.86 -0.75 4.32 4.60 1xm0A3 LYS 49 HB2 -0.03 -0.02 -0.09 -0.04 1.87 1.69 1xm0A3 LYS 49 HB3 -0.06 0.03 0.11 -0.04 1.79 1.83 1xm0A3 LYS 49 HG2 0.06 0.02 0.10 -0.04 1.46 1.59 1xm0A3 LYS 49 HG3 0.03 -0.02 0.05 -0.04 1.46 1.48 1xm0A3 LYS 49 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.61 1xm0A3 LYS 49 HD3 -0.05 0.04 -0.01 -0.04 1.68 1.63 1xm0A3 LYS 49 HE2 0.01 -0.06 0.01 -0.04 2.99 2.91 1xm0A3 LYS 49 HE3 0.07 0.01 -0.00 -0.04 2.99 3.03 1xm0A3 PRO 50 HA -0.13 -0.14 0.83 -0.51 4.44 4.49 1xm0A3 PRO 50 HB2 -0.15 -0.09 0.27 -0.04 2.28 2.27 1xm0A3 PRO 50 HB3 -0.16 0.08 -0.10 -0.04 2.02 1.80 1xm0A3 PRO 50 HG2 -0.72 -0.04 -0.01 -0.04 2.03 1.22 1xm0A3 PRO 50 HG3 -0.38 0.03 -0.06 -0.04 2.03 1.58 1xm0A3 PRO 50 HD2 -0.22 0.05 0.12 -0.04 3.68 3.59 1xm0A3 PRO 50 HD3 -0.19 0.41 0.03 -0.04 3.65 3.85 1xm0A3 LEU 51 H -0.11 0.28 0.29 -0.55 8.37 8.29 1xm0A3 LEU 51 HA -0.03 0.03 0.30 -0.75 4.35 3.90 1xm0A3 LEU 51 HB2 -0.48 -0.06 -0.50 -0.04 1.64 0.56 1xm0A3 LEU 51 HB3 -1.20 -0.02 -0.16 -0.04 1.64 0.21 1xm0A3 LEU 51 HG -0.54 0.02 0.10 -0.04 1.64 1.18 1xm0A3 LEU 51 HD13 -0.06 -0.02 -0.08 -0.04 0.93 0.73 1xm0A3 LEU 51 HD23 -0.03 0.00 0.10 -0.04 0.89 0.93 1xm0A3 PHE 52 H -0.00 0.38 0.27 -0.55 8.34 8.44 1xm0A3 PHE 52 HA 0.20 0.19 0.90 -0.75 4.62 5.16 1xm0A3 PHE 52 HB2 0.39 -0.06 0.04 -0.04 3.15 3.49 1xm0A3 PHE 52 HB3 0.29 0.03 0.12 -0.04 3.06 3.46 1xm0A3 PHE 52 HD2 0.31 0.05 -0.12 -0.04 7.28 7.48 1xm0A3 PHE 52 HE2 0.18 -0.01 -0.20 -0.04 7.38 7.30 1xm0A3 PHE 52 HZ 0.34 -0.00 -0.22 -0.04 7.32 7.40 1xm0A3 THR 53 H 0.25 0.16 0.21 -0.55 8.28 8.35 1xm0A3 THR 53 HA 0.03 0.25 1.01 -0.75 4.39 4.93 1xm0A3 THR 53 HB 0.05 -0.03 0.07 -0.04 4.32 4.37 1xm0A3 THR 53 HG23 0.06 0.01 0.05 -0.04 1.22 1.29 1xm0A3 SER 54 H -0.03 0.10 0.28 -0.55 8.46 8.26 1xm0A3 SER 54 HA -0.02 -0.01 0.55 -0.75 4.49 4.26 1xm0A3 SER 54 HB2 -0.09 0.14 0.03 -0.04 3.95 3.99 1xm0A3 SER 54 HB3 -0.01 -0.17 0.24 -0.04 3.93 3.94 1xm0A3 LYS 55 H -0.20 -0.02 -0.44 -0.55 8.42 7.20 1xm0A3 LYS 55 HA -0.21 0.14 0.39 -0.75 4.32 3.88 1xm0A3 LYS 55 HB2 -0.17 -0.09 0.01 -0.04 1.87 1.57 1xm0A3 LYS 55 HB3 -0.15 0.06 0.12 -0.04 1.79 1.78 1xm0A3 LYS 55 HG2 -0.59 0.09 0.02 -0.04 1.46 0.94 1xm0A3 LYS 55 HG3 -0.93 0.03 -0.01 -0.04 1.46 0.51 1xm0A3 LYS 55 HD2 -0.34 -0.13 -0.00 -0.04 1.69 1.19 1xm0A3 LYS 55 HD3 -0.91 0.10 -0.05 -0.04 1.68 0.78 1xm0A3 LYS 55 HE2 -1.85 0.11 -0.04 -0.04 2.99 1.18 1xm0A3 LYS 55 HE3 -0.46 -0.23 0.00 -0.04 2.99 2.27 1xm0A3 ASP 56 H -0.14 0.49 -0.55 -0.55 8.40 7.65 1xm0A3 ASP 56 HA -0.33 0.12 0.66 -0.75 4.63 4.33 1xm0A3 ASP 56 HB2 -0.14 0.10 0.27 -0.04 2.71 2.90 1xm0A3 ASP 56 HB3 -0.82 0.03 0.07 -0.04 2.70 1.94 1xm0A3 LYS 57 H -0.43 0.04 0.12 -0.55 8.42 7.60 1xm0A3 LYS 57 HA -0.07 -0.01 0.35 -0.75 4.32 3.82 1xm0A3 LYS 57 HB2 -0.16 0.21 -0.24 -0.04 1.87 1.64 1xm0A3 LYS 57 HB3 -0.14 -0.02 0.17 -0.04 1.79 1.75 1xm0A3 LYS 57 HG2 -0.04 -0.01 0.04 -0.04 1.46 1.41 1xm0A3 LYS 57 HG3 0.01 0.01 0.08 -0.04 1.46 1.51 1xm0A3 LYS 57 HD2 0.01 -0.03 0.14 -0.04 1.69 1.78 1xm0A3 LYS 57 HD3 0.02 -0.19 0.08 -0.04 1.68 1.55 1xm0A3 LYS 57 HE2 0.07 -0.09 -0.29 -0.04 2.99 2.64 1xm0A3 LYS 57 HE3 0.20 0.09 0.01 -0.04 2.99 3.24 1xm0A3 PHE 58 H -0.07 -0.00 0.15 -0.55 8.34 7.87 1xm0A3 PHE 58 HA -0.16 -0.00 0.42 -0.75 4.62 4.13 1xm0A3 PHE 58 HB2 -0.37 0.26 0.38 -0.04 3.15 3.37 1xm0A3 PHE 58 HB3 -0.15 -0.05 0.37 -0.04 3.06 3.19 1xm0A3 PHE 58 HD2 -0.12 -0.03 -0.07 -0.04 7.28 7.02 1xm0A3 PHE 58 HE2 -0.09 -0.13 -0.02 -0.04 7.38 7.10 1xm0A3 PHE 58 HZ -0.08 -0.01 -0.10 -0.04 7.32 7.09 1xm0A3 ASP 59 H -0.68 0.23 0.06 -0.55 8.40 7.46 1xm0A3 ASP 59 HA -0.16 0.08 0.56 -0.75 4.63 4.36 1xm0A3 ASP 59 HB2 -0.08 0.03 -0.14 -0.04 2.71 2.48 1xm0A3 ASP 59 HB3 -0.27 0.01 0.13 -0.04 2.70 2.53 1xm0A3 SER 60 H 0.38 0.10 0.01 -0.55 8.46 8.40 1xm0A3 SER 60 HA 0.27 -0.03 0.31 -0.75 4.49 4.29 1xm0A3 SER 60 HB2 -0.17 -0.01 -0.08 -0.04 3.95 3.65 1xm0A3 SER 60 HB3 -0.37 0.22 -0.17 -0.04 3.93 3.56 1xm0A3 GLN 61 H -0.00 0.06 -0.01 -0.55 8.47 7.98 1xm0A3 GLN 61 HA -0.12 0.09 0.39 -0.75 4.36 3.96 1xm0A3 GLN 61 HB2 -0.09 -0.01 -0.05 -0.04 2.15 1.95 1xm0A3 GLN 61 HB3 -0.25 0.17 0.20 -0.04 2.02 2.10 1xm0A3 GLN 61 HG2 -0.35 0.06 -0.37 -0.04 2.40 1.70 1xm0A3 GLN 61 HG3 0.16 -0.21 -0.25 -0.04 2.39 2.04 1xm0A3 GLN 61 HE21 0.03 0.00 -0.10 -0.04 6.97 6.86 1xm0A3 GLN 61 HE22 -0.12 0.02 -0.08 -0.04 7.69 7.47 1xm0A3 CYS 62 H 0.03 0.23 0.06 -0.55 8.50 8.27 1xm0A3 CYS 62 HA -0.05 0.07 0.36 -0.75 4.58 4.21 1xm0A3 CYS 62 HB2 -0.04 -0.04 0.08 -0.04 2.97 2.93 1xm0A3 CYS 62 HB3 -0.04 0.27 0.05 -0.04 2.97 3.22 1xm0A3 GLY 63 H -0.09 0.14 0.09 -0.55 8.43 8.03 1xm0A3 GLY 63 HA2 -0.15 0.03 0.36 -0.51 4.01 3.74 1xm0A3 GLY 63 HA3 -0.05 0.05 0.48 -0.51 4.01 3.98 1xm0A3 TRP 64 H -0.02 0.20 0.24 -0.55 7.97 7.85 1xm0A3 TRP 64 HA -0.11 0.22 0.91 -0.75 4.62 4.89 1xm0A3 TRP 64 HB2 -1.03 -0.05 0.06 -0.04 3.23 2.16 1xm0A3 TRP 64 HB3 -0.87 0.09 -0.09 -0.04 3.23 2.31 1xm0A3 TRP 64 HD1 -0.27 -0.05 -0.08 -0.04 7.22 6.78 1xm0A3 TRP 64 HE1 -0.02 -0.01 -0.04 -0.04 10.20 10.09 1xm0A3 TRP 64 HE3 0.12 0.06 0.00 -0.04 7.59 7.74 1xm0A3 TRP 64 HZ2 0.07 -0.01 -0.02 -0.04 7.44 7.44 1xm0A3 TRP 64 HZ3 0.30 -0.02 -0.03 -0.04 7.13 7.34 1xm0A3 TRP 64 HH2 0.16 -0.01 -0.03 -0.04 7.19 7.26 1xm0A3 PRO 65 HA 0.09 -0.02 0.45 -0.51 4.44 4.46 1xm0A3 PRO 65 HB2 0.52 0.01 -0.09 -0.04 2.28 2.67 1xm0A3 PRO 65 HB3 0.31 -0.02 0.04 -0.04 2.02 2.31 1xm0A3 PRO 65 HG2 0.52 0.03 0.07 -0.04 2.03 2.61 1xm0A3 PRO 65 HG3 0.44 0.07 0.04 -0.04 2.03 2.54 1xm0A3 PRO 65 HD2 0.49 0.09 0.18 -0.04 3.68 4.41 1xm0A3 PRO 65 HD3 0.08 0.19 0.12 -0.04 3.65 3.99 1xm0A3 SER 66 H -0.64 0.19 0.17 -0.55 8.46 7.63 1xm0A3 SER 66 HA -0.43 0.10 0.51 -0.75 4.49 3.92 1xm0A3 SER 66 HB2 -0.19 -0.09 -0.28 -0.04 3.95 3.34 1xm0A3 SER 66 HB3 0.06 0.10 -0.40 -0.04 3.93 3.64 1xm0A3 PHE 67 H -0.23 0.30 -0.13 -0.55 8.34 7.72 1xm0A3 PHE 67 HA -0.32 0.29 0.97 -0.75 4.62 4.80 1xm0A3 PHE 67 HB2 -0.06 -0.04 -0.12 -0.04 3.15 2.89 1xm0A3 PHE 67 HB3 -0.11 -0.02 0.18 -0.04 3.06 3.07 1xm0A3 PHE 67 HD2 -0.15 0.04 -0.25 -0.04 7.28 6.88 1xm0A3 PHE 67 HE2 -0.22 -0.10 -0.06 -0.04 7.38 6.95 1xm0A3 PHE 67 HZ -0.48 -0.10 -0.07 -0.04 7.32 6.63 1xm0A3 THR 68 H -0.71 0.64 0.17 -0.55 8.28 7.84 1xm0A3 THR 68 HA -0.52 -0.15 0.37 -0.75 4.39 3.34 1xm0A3 THR 68 HB -0.40 -0.15 0.21 -0.04 4.32 3.93 1xm0A3 THR 68 HG23 -0.70 -0.07 0.05 -0.04 1.22 0.45 1xm0A3 LYS 69 H -0.28 0.20 0.13 -0.55 8.42 7.91 1xm0A3 LYS 69 HA -0.12 -0.06 0.49 -0.75 4.32 3.87 1xm0A3 LYS 69 HB2 -0.14 0.35 0.29 -0.04 1.87 2.33 1xm0A3 LYS 69 HB3 -0.08 -0.15 0.16 -0.04 1.79 1.68 1xm0A3 LYS 69 HG2 -0.02 -0.19 0.18 -0.04 1.46 1.38 1xm0A3 LYS 69 HG3 0.01 0.12 0.15 -0.04 1.46 1.69 1xm0A3 LYS 69 HD2 -0.06 0.14 0.14 -0.04 1.69 1.87 1xm0A3 LYS 69 HD3 -0.06 -0.06 0.13 -0.04 1.68 1.66 1xm0A3 LYS 69 HE2 -0.06 -0.02 0.05 -0.04 2.99 2.92 1xm0A3 LYS 69 HE3 -0.00 -0.08 0.08 -0.04 2.99 2.95 1xm0A3 PRO 70 HA -0.04 0.12 0.68 -0.51 4.44 4.69 1xm0A3 PRO 70 HB2 0.01 -0.04 0.16 -0.04 2.28 2.37 1xm0A3 PRO 70 HB3 -0.01 0.08 0.08 -0.04 2.02 2.13 1xm0A3 PRO 70 HG2 -0.04 -0.20 0.01 -0.04 2.03 1.76 1xm0A3 PRO 70 HG3 -0.08 0.23 -0.01 -0.04 2.03 2.12 1xm0A3 PRO 70 HD2 -0.15 -0.06 -0.06 -0.04 3.68 3.37 1xm0A3 PRO 70 HD3 -0.15 0.50 -0.11 -0.04 3.65 3.85 1xm0A3 ILE 71 H 0.01 0.03 0.09 -0.55 8.25 7.83 1xm0A3 ILE 71 HA 0.07 0.00 0.34 -0.75 4.18 3.84 1xm0A3 ILE 71 HB 0.12 0.01 -0.04 -0.04 1.89 1.94 1xm0A3 ILE 71 HG12 0.14 0.06 0.09 -0.04 1.49 1.74 1xm0A3 ILE 71 HG13 0.07 -0.05 0.10 -0.04 1.21 1.29 1xm0A3 ILE 71 HG23 0.24 0.04 -0.01 -0.04 0.93 1.15 1xm0A3 ILE 71 HD13 0.31 0.02 0.11 -0.04 0.88 1.28 1xm0A3 GLU 72 H 0.08 0.07 0.00 -0.55 8.60 8.21 1xm0A3 GLU 72 HA 0.08 -0.02 0.40 -0.75 4.29 4.00 1xm0A3 GLU 72 HB2 -0.03 0.41 -0.15 -0.04 2.09 2.27 1xm0A3 GLU 72 HB3 0.02 -0.05 0.03 -0.04 1.99 1.96 1xm0A3 GLU 72 HG2 0.05 -0.02 -0.10 -0.04 2.34 2.22 1xm0A3 GLU 72 HG3 0.08 -0.06 0.01 -0.04 2.34 2.33 1xm0A3 GLU 73 H 0.19 0.12 -0.02 -0.55 8.60 8.34 1xm0A3 GLU 73 HA 0.08 0.15 0.45 -0.75 4.29 4.21 1xm0A3 GLU 73 HB2 0.08 -0.11 -0.39 -0.04 2.09 1.64 1xm0A3 GLU 73 HB3 0.07 -0.03 0.05 -0.04 1.99 2.03 1xm0A3 GLU 73 HG2 0.05 0.27 0.26 -0.04 2.34 2.87 1xm0A3 GLU 73 HG3 0.04 -0.05 0.03 -0.04 2.34 2.32 1xm0A3 GLU 74 H 0.11 0.12 0.08 -0.55 8.60 8.37 1xm0A3 GLU 74 HA 0.05 0.25 0.48 -0.75 4.29 4.32 1xm0A3 GLU 74 HB2 0.03 -0.18 0.32 -0.04 2.09 2.23 1xm0A3 GLU 74 HB3 0.04 0.06 0.15 -0.04 1.99 2.21 1xm0A3 GLU 74 HG2 0.14 -0.02 0.06 -0.04 2.34 2.48 1xm0A3 GLU 74 HG3 0.07 0.02 0.12 -0.04 2.34 2.52 1xm0A3 VAL 75 H 0.11 0.54 -0.46 -0.55 8.24 7.88 1xm0A3 VAL 75 HA 0.05 0.25 1.05 -0.75 4.13 4.72 1xm0A3 VAL 75 HB 0.33 -0.16 -0.16 -0.04 2.12 2.09 1xm0A3 VAL 75 HG13 -0.42 -0.00 -0.25 -0.04 0.97 0.25 1xm0A3 VAL 75 HG23 0.31 -0.00 -0.31 -0.04 0.95 0.91 1xm0A3 GLU 76 H -0.02 0.51 0.05 -0.55 8.60 8.59 1xm0A3 GLU 76 HA -0.01 0.16 0.75 -0.75 4.29 4.44 1xm0A3 GLU 76 HB2 -0.02 -0.19 -0.29 -0.04 2.09 1.55 1xm0A3 GLU 76 HB3 -0.03 0.13 -0.27 -0.04 1.99 1.78 1xm0A3 GLU 76 HG2 -0.00 0.04 -0.09 -0.04 2.34 2.25 1xm0A3 GLU 76 HG3 -0.01 0.05 -0.13 -0.04 2.34 2.21 1xm0A3 GLU 77 H -0.03 0.10 0.13 -0.55 8.60 8.25 1xm0A3 GLU 77 HA -0.09 0.37 0.77 -0.75 4.29 4.59 1xm0A3 GLU 77 HB2 -0.03 -0.04 0.10 -0.04 2.09 2.08 1xm0A3 GLU 77 HB3 -0.04 0.00 -0.02 -0.04 1.99 1.88 1xm0A3 GLU 77 HG2 -0.04 -0.02 -0.03 -0.04 2.34 2.21 1xm0A3 GLU 77 HG3 -0.07 0.06 -0.12 -0.04 2.34 2.17 1xm0A3 LYS 78 H -0.07 0.21 0.28 -0.55 8.42 8.30 1xm0A3 LYS 78 HA -0.03 0.19 0.99 -0.75 4.32 4.70 1xm0A3 LYS 78 HB2 -0.05 0.11 -0.12 -0.04 1.87 1.77 1xm0A3 LYS 78 HB3 -0.04 0.04 -0.04 -0.04 1.79 1.71 1xm0A3 LYS 78 HG2 -0.03 0.07 -0.01 -0.04 1.46 1.44 1xm0A3 LYS 78 HG3 -0.04 0.02 -0.09 -0.04 1.46 1.31 1xm0A3 LYS 78 HD2 -0.03 0.03 0.04 -0.04 1.69 1.69 1xm0A3 LYS 78 HD3 -0.02 0.06 0.12 -0.04 1.68 1.80 1xm0A3 LYS 78 HE2 -0.02 -0.02 0.14 -0.04 2.99 3.04 1xm0A3 LYS 78 HE3 -0.02 0.00 0.05 -0.04 2.99 2.98 1xm0A3 LEU 79 H -0.02 0.16 0.17 -0.55 8.37 8.14 1xm0A3 LEU 79 HA -0.03 0.13 0.80 -0.75 4.35 4.50 1xm0A3 LEU 79 HB2 -0.02 0.00 0.05 -0.04 1.64 1.63 1xm0A3 LEU 79 HB3 -0.01 0.01 0.11 -0.04 1.64 1.70 1xm0A3 LEU 79 HG -0.00 0.01 -0.35 -0.04 1.64 1.25 1xm0A3 LEU 79 HD13 -0.01 -0.01 0.05 -0.04 0.93 0.91 1xm0A3 LEU 79 HD23 -0.00 -0.00 -0.04 -0.04 0.89 0.80 1xm0A3 ASP 80 H -0.02 0.16 0.22 -0.55 8.40 8.21 1xm0A3 ASP 80 HA -0.00 0.18 0.82 -0.75 4.63 4.88 1xm0A3 ASP 80 HB2 -0.03 0.19 0.17 -0.04 2.71 3.00 1xm0A3 ASP 80 HB3 -0.01 -0.15 0.29 -0.04 2.70 2.79 1xm0A3 THR 81 H 0.02 0.24 0.10 -0.55 8.28 8.10 1xm0A3 THR 81 HA 0.03 0.02 0.42 -0.75 4.39 4.10 1xm0A3 THR 81 HB 0.06 0.06 0.23 -0.04 4.32 4.63 1xm0A3 THR 81 HG23 0.02 -0.00 0.03 -0.04 1.22 1.23 1xm0A3 SER 82 H 0.03 0.40 0.32 -0.55 8.46 8.67 1xm0A3 SER 82 HA 0.04 -0.05 0.36 -0.75 4.49 4.09 1xm0A3 SER 82 HB2 0.02 -0.03 0.06 -0.04 3.95 3.96 1xm0A3 SER 82 HB3 0.02 0.04 -0.16 -0.04 3.93 3.79 1xm0A3 HIS 83 H 0.09 0.14 -0.04 -0.55 8.41 8.06 1xm0A3 HIS 83 HA 0.02 0.22 0.69 -0.75 4.63 4.82 1xm0A3 HIS 83 HB2 0.02 0.02 -0.41 -0.04 3.26 2.86 1xm0A3 HIS 83 HB3 0.03 -0.06 -0.04 -0.04 3.20 3.09 1xm0A3 HIS 83 HD2 0.03 0.20 -0.02 -0.04 6.97 7.12 1xm0A3 HIS 83 HE1 0.04 -0.02 0.03 -0.04 7.75 7.76 1xm0A3 GLY 84 H 0.10 0.18 0.11 -0.55 8.43 8.27 1xm0A3 GLY 84 HA2 0.05 0.04 0.33 -0.51 4.01 3.93 1xm0A3 GLY 84 HA3 0.13 0.02 0.33 -0.51 4.01 3.98 1xm0A3 MET 85 H 0.16 0.04 -0.70 -0.55 8.47 7.42 1xm0A3 MET 85 HA 0.06 0.14 0.75 -0.75 4.52 4.72 1xm0A3 MET 85 HB2 0.05 -0.04 -0.09 -0.04 2.15 2.04 1xm0A3 MET 85 HB3 -0.01 0.04 -0.07 -0.04 2.03 1.95 1xm0A3 MET 85 HG2 0.17 -0.14 -0.71 -0.04 2.63 1.90 1xm0A3 MET 85 HG3 0.26 -0.02 -0.14 -0.04 2.56 2.62 1xm0A3 MET 85 HE3 0.21 -0.02 -0.02 -0.04 2.10 2.23 1xm0A3 ILE 86 H -0.01 0.18 0.11 -0.55 8.25 7.98 1xm0A3 ILE 86 HA -0.03 0.10 0.84 -0.75 4.18 4.34 1xm0A3 ILE 86 HB -0.03 -0.00 0.18 -0.04 1.89 2.00 1xm0A3 ILE 86 HG12 0.02 -0.05 0.01 -0.04 1.49 1.43 1xm0A3 ILE 86 HG13 0.02 0.01 0.01 -0.04 1.21 1.21 1xm0A3 ILE 86 HG23 -0.03 -0.00 0.04 -0.04 0.93 0.90 1xm0A3 ILE 86 HD13 0.01 0.01 0.04 -0.04 0.88 0.89 1xm0A3 ARG 87 H -0.10 0.22 0.23 -0.55 8.46 8.26 1xm0A3 ARG 87 HA -0.21 0.14 0.72 -0.75 4.34 4.24 1xm0A3 ARG 87 HB2 -0.46 0.03 -0.15 -0.04 1.90 1.28 1xm0A3 ARG 87 HB3 -0.48 -0.01 0.06 -0.04 1.80 1.33 1xm0A3 ARG 87 HG2 -0.36 0.21 -0.07 -0.04 1.67 1.41 1xm0A3 ARG 87 HG3 -0.32 -0.12 -0.79 -0.04 1.67 0.40 1xm0A3 ARG 87 HD2 -0.94 0.01 -0.12 -0.04 3.22 2.14 1xm0A3 ARG 87 HD3 -0.70 0.00 -0.07 -0.04 3.22 2.41 1xm0A3 THR 88 H -0.24 0.16 0.20 -0.55 8.28 7.84 1xm0A3 THR 88 HA -0.09 0.32 0.85 -0.75 4.39 4.73 1xm0A3 THR 88 HB -0.16 -0.02 0.22 -0.04 4.32 4.32 1xm0A3 THR 88 HG23 -0.08 -0.02 0.02 -0.04 1.22 1.10 1xm0A3 GLU 89 H -0.06 0.40 0.34 -0.55 8.60 8.74 1xm0A3 GLU 89 HA -0.03 0.45 0.75 -0.75 4.29 4.71 1xm0A3 GLU 89 HB2 -0.04 -0.14 0.06 -0.04 2.09 1.93 1xm0A3 GLU 89 HB3 -0.06 -0.05 -0.09 -0.04 1.99 1.75 1xm0A3 GLU 89 HG2 -0.08 -0.04 0.13 -0.04 2.34 2.31 1xm0A3 GLU 89 HG3 -0.06 0.21 0.19 -0.04 2.34 2.65 1xm0A3 VAL 90 H -0.18 0.57 -0.52 -0.55 8.24 7.56 1xm0A3 VAL 90 HA -0.21 0.36 0.72 -0.75 4.13 4.24 1xm0A3 VAL 90 HB -0.27 -0.19 -0.33 -0.04 2.12 1.29 1xm0A3 VAL 90 HG13 -0.21 -0.03 -0.40 -0.04 0.97 0.29 1xm0A3 VAL 90 HG23 -0.86 0.02 -0.29 -0.04 0.95 -0.23 1xm0A3 ARG 91 H -0.09 0.62 0.12 -0.55 8.46 8.55 1xm0A3 ARG 91 HA 0.06 0.11 0.70 -0.75 4.34 4.45 1xm0A3 ARG 91 HB2 -0.03 -0.19 -0.06 -0.04 1.90 1.58 1xm0A3 ARG 91 HB3 -0.03 -0.03 -0.23 -0.04 1.80 1.47 1xm0A3 ARG 91 HG2 -0.04 0.06 -0.19 -0.04 1.67 1.46 1xm0A3 ARG 91 HG3 -0.05 -0.15 -0.88 -0.04 1.67 0.55 1xm0A3 ARG 91 HD2 -0.05 0.01 -0.44 -0.04 3.22 2.70 1xm0A3 ARG 91 HD3 -0.04 -0.08 -0.40 -0.04 3.22 2.66 1xm0A3 SER 92 H -0.05 -0.00 0.30 -0.55 8.46 8.16 1xm0A3 SER 92 HA -0.00 0.44 1.16 -0.75 4.49 5.34 1xm0A3 SER 92 HB2 -0.17 0.10 0.21 -0.04 3.95 4.05 1xm0A3 SER 92 HB3 -0.36 -0.20 0.18 -0.04 3.93 3.52 1xm0A3 ARG 93 H -0.01 0.45 0.21 -0.55 8.46 8.56 1xm0A3 ARG 93 HA -0.01 0.01 0.41 -0.75 4.34 4.00 1xm0A3 ARG 93 HB2 -0.04 -0.03 -0.33 -0.04 1.90 1.46 1xm0A3 ARG 93 HB3 -0.03 0.02 0.15 -0.04 1.80 1.91 1xm0A3 ARG 93 HG2 -0.02 0.00 -0.03 -0.04 1.67 1.58 1xm0A3 ARG 93 HG3 -0.01 0.01 -0.02 -0.04 1.67 1.60 1xm0A3 ARG 93 HD2 -0.01 -0.02 0.09 -0.04 3.22 3.24 1xm0A3 ARG 93 HD3 -0.02 0.00 0.02 -0.04 3.22 3.19 1xm0A3 THR 94 H -0.02 0.87 0.30 -0.55 8.28 8.88 1xm0A3 THR 94 HA -0.01 0.02 0.08 -0.75 4.39 3.73 1xm0A3 THR 94 HB -0.00 0.24 0.14 -0.04 4.32 4.66 1xm0A3 THR 94 HG23 -0.01 -0.03 -0.27 -0.04 1.22 0.87 1xm0A3 ALA 95 H -0.03 0.45 0.01 -0.55 8.40 8.29 1xm0A3 ALA 95 HA -0.03 0.07 0.18 -0.75 4.34 3.80 1xm0A3 ALA 95 HB3 -0.03 0.06 0.27 -0.04 1.41 1.67 1xm0A3 ASP 96 H -0.04 0.15 0.08 -0.55 8.40 8.04 1xm0A3 ASP 96 HA -0.06 0.06 0.37 -0.75 4.63 4.25 1xm0A3 ASP 96 HB2 -0.05 -0.02 -0.21 -0.04 2.71 2.39 1xm0A3 ASP 96 HB3 -0.06 0.10 0.03 -0.04 2.70 2.72 1xm0A3 SER 97 H -0.07 0.16 0.40 -0.55 8.46 8.41 1xm0A3 SER 97 HA -0.10 0.16 0.26 -0.75 4.49 4.05 1xm0A3 SER 97 HB2 -0.15 -0.05 0.32 -0.04 3.95 4.04 1xm0A3 SER 97 HB3 -0.35 -0.04 0.08 -0.04 3.93 3.59 1xm0A3 HIS 98 H -0.10 -0.27 0.17 -0.55 8.41 7.67 1xm0A3 HIS 98 HA -0.05 0.07 0.61 -0.75 4.63 4.50 1xm0A3 HIS 98 HB2 -0.04 -0.21 -0.26 -0.04 3.26 2.72 1xm0A3 HIS 98 HB3 -0.03 0.28 -0.26 -0.04 3.20 3.14 1xm0A3 HIS 98 HD2 -0.04 0.12 -0.02 -0.04 6.97 6.99 1xm0A3 HIS 98 HE1 -1.26 -0.06 -0.25 -0.04 7.75 6.14 1xm0A3 LEU 99 H 0.01 -0.19 0.31 -0.55 8.37 7.94 1xm0A3 LEU 99 HA -0.06 0.16 0.80 -0.75 4.35 4.50 1xm0A3 LEU 99 HB2 -0.08 -0.09 0.10 -0.04 1.64 1.52 1xm0A3 LEU 99 HB3 -0.09 -0.01 0.08 -0.04 1.64 1.58 1xm0A3 LEU 99 HG -0.05 -0.05 -0.02 -0.04 1.64 1.48 1xm0A3 LEU 99 HD13 -0.05 0.04 -0.24 -0.04 0.93 0.64 1xm0A3 LEU 99 HD23 -0.02 0.05 -0.07 -0.04 0.89 0.81 1xm0A3 GLY 100 H -0.13 -0.31 0.23 -0.55 8.43 7.67 1xm0A3 GLY 100 HA2 -0.27 0.19 0.45 -0.51 4.01 3.87 1xm0A3 GLY 100 HA3 -0.21 -0.07 0.26 -0.51 4.01 3.48 1xm0A3 HIS 101 H -0.20 0.20 0.24 -0.55 8.41 8.12 1xm0A3 HIS 101 HA -0.30 0.46 0.83 -0.75 4.63 4.87 1xm0A3 HIS 101 HB2 -0.30 -0.07 0.11 -0.04 3.26 2.96 1xm0A3 HIS 101 HB3 -0.56 0.01 0.00 -0.04 3.20 2.60 1xm0A3 HIS 101 HD2 -0.41 -0.05 -0.12 -0.04 6.97 6.34 1xm0A3 HIS 101 HE1 -0.11 -0.01 -0.10 -0.04 7.75 7.49 1xm0A3 VAL 102 H -0.27 0.46 0.20 -0.55 8.24 8.08 1xm0A3 VAL 102 HA -0.02 0.36 1.27 -0.75 4.13 4.99 1xm0A3 VAL 102 HB -0.13 -0.06 -0.08 -0.04 2.12 1.81 1xm0A3 VAL 102 HG13 -0.16 0.01 -0.09 -0.04 0.97 0.69 1xm0A3 VAL 102 HG23 0.16 -0.00 -0.21 -0.04 0.95 0.86 1xm0A3 PHE 103 H 0.04 0.92 0.39 -0.55 8.34 9.14 1xm0A3 PHE 103 HA -0.07 0.16 0.90 -0.75 4.62 4.86 1xm0A3 PHE 103 HB2 -0.09 -0.03 -0.09 -0.04 3.15 2.90 1xm0A3 PHE 103 HB3 -0.05 0.02 -0.07 -0.04 3.06 2.92 1xm0A3 PHE 103 HD2 -0.14 -0.01 -0.12 -0.04 7.28 6.97 1xm0A3 PHE 103 HE2 -0.40 0.04 -0.09 -0.04 7.38 6.89 1xm0A3 PHE 103 HZ -1.27 -0.00 -0.08 -0.04 7.32 5.93 1xm0A3 ASN 104 H 0.17 0.15 0.12 -0.55 8.53 8.42 1xm0A3 ASN 104 HA 0.03 0.26 0.74 -0.75 4.76 5.04 1xm0A3 ASN 104 HB2 0.05 -0.04 0.19 -0.04 2.88 3.04 1xm0A3 ASN 104 HB3 0.03 0.06 0.03 -0.04 2.79 2.87 1xm0A3 ASN 104 HD21 0.02 0.05 0.01 -0.04 7.03 7.06 1xm0A3 ASN 104 HD22 0.02 -0.00 -0.02 -0.04 7.74 7.70 1xm0A3 ASP 105 H -0.01 0.42 -0.17 -0.55 8.40 8.10 1xm0A3 ASP 105 HA 0.01 0.16 0.50 -0.75 4.63 4.54 1xm0A3 ASP 105 HB2 -0.05 0.01 -0.29 -0.04 2.71 2.33 1xm0A3 ASP 105 HB3 -0.02 -0.07 0.17 -0.04 2.70 2.73 1xm0A3 GLY 106 H 0.01 0.44 -0.42 -0.55 8.43 7.92 1xm0A3 GLY 106 HA2 0.00 0.07 0.27 -0.51 4.01 3.84 1xm0A3 GLY 106 HA3 0.01 0.01 0.27 -0.51 4.01 3.79 1xm0A3 PRO 107 HA -0.00 0.12 0.46 -0.51 4.44 4.51 1xm0A3 PRO 107 HB2 -0.00 0.02 0.04 -0.04 2.28 2.29 1xm0A3 PRO 107 HB3 -0.00 -0.01 0.04 -0.04 2.02 2.01 1xm0A3 PRO 107 HG2 0.01 0.03 -0.16 -0.04 2.03 1.88 1xm0A3 PRO 107 HG3 0.00 0.00 -0.02 -0.04 2.03 1.97 1xm0A3 PRO 107 HD2 0.01 -0.02 -0.20 -0.04 3.68 3.43 1xm0A3 PRO 107 HD3 0.01 0.07 0.07 -0.04 3.65 3.76 1xm0A3 GLY 108 H -0.00 0.35 -0.82 -0.55 8.43 7.41 1xm0A3 GLY 108 HA2 -0.00 0.07 0.47 -0.51 4.01 4.03 1xm0A3 GLY 108 HA3 -0.01 -0.10 0.28 -0.51 4.01 3.68 1xm0A3 PRO 109 HA -0.01 0.10 0.43 -0.51 4.44 4.45 1xm0A3 PRO 109 HB2 -0.01 0.03 -0.02 -0.04 2.28 2.24 1xm0A3 PRO 109 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 1xm0A3 PRO 109 HG2 -0.04 -0.06 0.05 -0.04 2.03 1.94 1xm0A3 PRO 109 HG3 -0.04 0.11 0.11 -0.04 2.03 2.17 1xm0A3 PRO 109 HD2 -0.02 0.04 0.27 -0.04 3.68 3.92 1xm0A3 PRO 109 HD3 -0.02 0.15 0.20 -0.04 3.65 3.94 1xm0A3 ASN 110 H -0.03 0.05 0.07 -0.55 8.53 8.07 1xm0A3 ASN 110 HA -0.01 0.20 0.91 -0.75 4.76 5.11 1xm0A3 ASN 110 HB2 -0.01 -0.06 0.06 -0.04 2.88 2.83 1xm0A3 ASN 110 HB3 -0.04 0.12 0.34 -0.04 2.79 3.17 1xm0A3 ASN 110 HD21 -0.02 -0.03 -0.13 -0.04 7.03 6.81 1xm0A3 ASN 110 HD22 -0.01 -0.05 -0.02 -0.04 7.74 7.62 1xm0A3 GLY 111 H -0.05 0.07 0.25 -0.55 8.43 8.15 1xm0A3 GLY 111 HA2 -0.02 0.08 0.22 -0.51 4.01 3.77 1xm0A3 GLY 111 HA3 -0.02 0.25 0.85 -0.51 4.01 4.58 1xm0A3 LEU 112 H -0.10 0.29 0.25 -0.55 8.37 8.27 1xm0A3 LEU 112 HA -0.15 0.18 1.01 -0.75 4.35 4.63 1xm0A3 LEU 112 HB2 -0.18 0.04 -0.02 -0.04 1.64 1.44 1xm0A3 LEU 112 HB3 -0.22 0.07 -0.04 -0.04 1.64 1.41 1xm0A3 LEU 112 HG -1.00 -0.10 -0.29 -0.04 1.64 0.21 1xm0A3 LEU 112 HD13 -0.43 -0.04 0.03 -0.04 0.93 0.45 1xm0A3 LEU 112 HD23 -0.49 -0.11 -0.23 -0.04 0.89 0.02 1xm0A3 ARG 113 H -0.12 0.41 0.15 -0.55 8.46 8.36 1xm0A3 ARG 113 HA -0.24 0.14 0.76 -0.75 4.34 4.24 1xm0A3 ARG 113 HB2 0.08 -0.09 0.08 -0.04 1.90 1.93 1xm0A3 ARG 113 HB3 -0.10 -0.03 -0.19 -0.04 1.80 1.44 1xm0A3 ARG 113 HG2 -0.11 0.08 -0.41 -0.04 1.67 1.19 1xm0A3 ARG 113 HG3 -0.04 -0.09 -0.57 -0.04 1.67 0.93 1xm0A3 ARG 113 HD2 0.00 -0.04 -0.49 -0.04 3.22 2.65 1xm0A3 ARG 113 HD3 0.08 -0.12 -0.80 -0.04 3.22 2.34 1xm0A3 TYR 114 H -0.24 0.45 0.06 -0.55 8.29 8.01 1xm0A3 TYR 114 HA -0.16 0.26 1.03 -0.75 4.56 4.94 1xm0A3 TYR 114 HB2 -0.56 0.06 0.09 -0.04 3.06 2.62 1xm0A3 TYR 114 HB3 -0.12 -0.05 -0.14 -0.04 2.98 2.64 1xm0A3 TYR 114 HD2 0.09 0.10 -0.34 -0.04 7.15 6.96 1xm0A3 TYR 114 HE2 0.09 -0.03 -0.17 -0.04 6.85 6.70 1xm0A3 CYS 115 H -0.07 1.05 0.38 -0.55 8.50 9.31 1xm0A3 CYS 115 HA -0.15 0.05 0.96 -0.75 4.58 4.69 1xm0A3 CYS 115 HB2 -0.07 -0.04 0.15 -0.04 2.97 2.96 1xm0A3 CYS 115 HB3 -0.29 0.02 0.02 -0.04 2.97 2.67 1xm0A3 ILE 116 H 0.10 0.25 0.13 -0.55 8.25 8.17 1xm0A3 ILE 116 HA -0.03 0.14 0.86 -0.75 4.18 4.40 1xm0A3 ILE 116 HB 0.16 0.01 -0.10 -0.04 1.89 1.92 1xm0A3 ILE 116 HG12 -0.59 0.02 -0.18 -0.04 1.49 0.70 1xm0A3 ILE 116 HG13 -0.32 -0.05 -0.09 -0.04 1.21 0.71 1xm0A3 ILE 116 HG23 -0.04 0.03 -0.16 -0.04 0.93 0.72 1xm0A3 ILE 116 HD13 0.07 0.05 -0.54 -0.04 0.88 0.42 1xm0A3 ASN 117 H 0.03 0.17 0.08 -0.55 8.53 8.25 1xm0A3 ASN 117 HA 0.16 0.08 0.70 -0.75 4.76 4.95 1xm0A3 ASN 117 HB2 0.05 -0.11 0.06 -0.04 2.88 2.85 1xm0A3 ASN 117 HB3 0.13 0.12 -0.00 -0.04 2.79 3.00 1xm0A3 ASN 117 HD21 0.05 0.08 -0.04 -0.04 7.03 7.09 1xm0A3 ASN 117 HD22 0.02 0.06 -0.03 -0.04 7.74 7.75 1xm0A3 SER 118 H 0.03 0.22 0.35 -0.55 8.46 8.51 1xm0A3 SER 118 HA -0.10 0.23 0.55 -0.75 4.49 4.42 1xm0A3 SER 118 HB2 0.06 0.00 0.07 -0.04 3.95 4.05 1xm0A3 SER 118 HB3 0.11 -0.00 0.17 -0.04 3.93 4.17 1xm0A3 ALA 119 H -0.01 0.03 -0.10 -0.55 8.40 7.78 1xm0A3 ALA 119 HA -0.03 0.14 0.45 -0.75 4.34 4.14 1xm0A3 ALA 119 HB3 -0.01 0.00 0.09 -0.04 1.41 1.45 1xm0A3 ALA 120 H -0.03 0.20 -0.75 -0.55 8.40 7.28 1xm0A3 ALA 120 HA -0.02 0.20 0.90 -0.75 4.34 4.66 1xm0A3 ALA 120 HB3 -0.01 -0.04 0.08 -0.04 1.41 1.41 1xm0A3 LEU 121 H -0.07 0.26 -0.12 -0.55 8.37 7.89 1xm0A3 LEU 121 HA -0.07 0.11 0.78 -0.75 4.35 4.42 1xm0A3 LEU 121 HB2 0.02 -0.02 0.04 -0.04 1.64 1.64 1xm0A3 LEU 121 HB3 -0.12 0.10 -0.18 -0.04 1.64 1.41 1xm0A3 LEU 121 HG -0.25 -0.06 -0.16 -0.04 1.64 1.13 1xm0A3 LEU 121 HD13 0.17 -0.07 -0.38 -0.04 0.93 0.61 1xm0A3 LEU 121 HD23 -1.16 -0.03 -0.33 -0.04 0.89 -0.67 1xm0A3 ARG 122 H -0.14 0.32 0.24 -0.55 8.46 8.33 1xm0A3 ARG 122 HA -0.31 0.22 1.11 -0.75 4.34 4.60 1xm0A3 ARG 122 HB2 -0.17 0.02 -0.03 -0.04 1.90 1.67 1xm0A3 ARG 122 HB3 -0.16 -0.00 0.05 -0.04 1.80 1.65 1xm0A3 ARG 122 HG2 -0.25 0.04 -0.18 -0.04 1.67 1.23 1xm0A3 ARG 122 HG3 -0.47 -0.02 0.08 -0.04 1.67 1.21 1xm0A3 ARG 122 HD2 -0.23 -0.02 -0.00 -0.04 3.22 2.92 1xm0A3 ARG 122 HD3 -0.17 0.00 -0.02 -0.04 3.22 2.99 1xm0A3 PHE 123 H -0.71 0.19 0.16 -0.55 8.34 7.43 1xm0A3 PHE 123 HA 0.08 0.29 0.85 -0.75 4.62 5.08 1xm0A3 PHE 123 HB2 0.23 0.02 -0.20 -0.04 3.15 3.16 1xm0A3 PHE 123 HB3 0.25 -0.03 -0.10 -0.04 3.06 3.14 1xm0A3 PHE 123 HD2 0.00 0.02 -0.18 -0.04 7.28 7.07 1xm0A3 PHE 123 HE2 0.08 0.01 -0.05 -0.04 7.38 7.38 1xm0A3 PHE 123 HZ -0.03 0.04 -0.04 -0.04 7.32 7.25 1xm0A3 VAL 124 H 0.15 0.69 0.23 -0.55 8.24 8.76 1xm0A3 VAL 124 HA 0.06 0.22 0.85 -0.75 4.13 4.51 1xm0A3 VAL 124 HB -0.04 -0.12 -0.03 -0.04 2.12 1.89 1xm0A3 VAL 124 HG13 0.01 0.01 -0.28 -0.04 0.97 0.67 1xm0A3 VAL 124 HG23 -0.07 0.02 -0.37 -0.04 0.95 0.50 1xm0A3 PRO 125 HA 0.13 0.19 0.38 -0.51 4.44 4.63 1xm0A3 PRO 125 HB2 0.12 -0.21 0.11 -0.04 2.28 2.25 1xm0A3 PRO 125 HB3 0.12 0.14 0.15 -0.04 2.02 2.39 1xm0A3 PRO 125 HG2 0.09 -0.08 0.08 -0.04 2.03 2.07 1xm0A3 PRO 125 HG3 0.10 0.14 0.08 -0.04 2.03 2.31 1xm0A3 PRO 125 HD2 0.07 0.17 0.16 -0.04 3.68 4.03 1xm0A3 PRO 125 HD3 0.17 0.22 0.08 -0.04 3.65 4.08 1xm0A3 LYS 126 H 0.10 0.52 0.38 -0.55 8.42 8.86 1xm0A3 LYS 126 HA 0.06 0.02 0.50 -0.75 4.32 4.15 1xm0A3 LYS 126 HB2 0.12 0.03 0.14 -0.04 1.87 2.11 1xm0A3 LYS 126 HB3 0.08 0.02 0.10 -0.04 1.79 1.95 1xm0A3 LYS 126 HG2 0.10 0.05 0.04 -0.04 1.46 1.62 1xm0A3 LYS 126 HG3 0.16 -0.13 0.05 -0.04 1.46 1.49 1xm0A3 LYS 126 HD2 0.22 0.02 -0.06 -0.04 1.69 1.83 1xm0A3 LYS 126 HD3 0.17 0.01 -0.14 -0.04 1.68 1.67 1xm0A3 LYS 126 HE2 0.11 -0.05 -0.02 -0.04 2.99 2.99 1xm0A3 LYS 126 HE3 0.11 0.02 -0.01 -0.04 2.99 3.07 1xm0A3 HIS 127 H 0.20 0.02 -0.42 -0.55 8.41 7.67 1xm0A3 HIS 127 HA 0.08 0.22 0.75 -0.75 4.63 4.93 1xm0A3 HIS 127 HB2 0.06 -0.03 0.07 -0.04 3.26 3.31 1xm0A3 HIS 127 HB3 0.05 0.05 -0.07 -0.04 3.20 3.19 1xm0A3 HIS 127 HD2 0.05 0.01 -0.01 -0.04 6.97 6.97 1xm0A3 HIS 127 HE1 0.05 0.02 0.00 -0.04 7.75 7.78 1xm0A3 LYS 128 H 0.15 0.04 -0.11 -0.55 8.42 7.94 1xm0A3 LYS 128 HA 0.09 0.16 0.68 -0.75 4.32 4.49 1xm0A3 LYS 128 HB2 0.10 -0.05 0.08 -0.04 1.87 1.95 1xm0A3 LYS 128 HB3 0.06 0.08 -0.04 -0.04 1.79 1.85 1xm0A3 LYS 128 HG2 0.05 0.07 0.02 -0.04 1.46 1.55 1xm0A3 LYS 128 HG3 0.06 -0.02 0.10 -0.04 1.46 1.55 1xm0A3 LYS 128 HD2 0.06 0.05 -0.00 -0.04 1.69 1.75 1xm0A3 LYS 128 HD3 0.10 -0.03 -0.08 -0.04 1.68 1.63 1xm0A3 LYS 128 HE2 0.06 0.01 0.01 -0.04 2.99 3.04 1xm0A3 LYS 128 HE3 0.05 0.04 -0.00 -0.04 2.99 3.04 1xm0A3 LEU 129 H 0.08 0.34 -0.26 -0.55 8.37 7.98 1xm0A3 LEU 129 HA 0.01 0.10 0.23 -0.75 4.35 3.94 1xm0A3 LEU 129 HB2 0.00 -0.04 -0.12 -0.04 1.64 1.44 1xm0A3 LEU 129 HB3 -0.16 0.05 -0.03 -0.04 1.64 1.46 1xm0A3 LEU 129 HG 0.06 -0.01 0.15 -0.04 1.64 1.80 1xm0A3 LEU 129 HD13 0.22 -0.02 -0.20 -0.04 0.93 0.89 1xm0A3 LEU 129 HD23 -0.14 -0.05 0.04 -0.04 0.89 0.71 1xm0A3 LYS 130 H 0.11 0.25 -0.63 -0.55 8.42 7.59 1xm0A3 LYS 130 HA 0.13 -0.16 0.18 -0.75 4.32 3.71 1xm0A3 LYS 130 HB2 0.07 0.07 0.03 -0.04 1.87 2.00 1xm0A3 LYS 130 HB3 0.06 0.11 0.02 -0.04 1.79 1.94 1xm0A3 LYS 130 HG2 0.05 -0.03 -0.12 -0.04 1.46 1.32 1xm0A3 LYS 130 HG3 0.05 -0.02 0.05 -0.04 1.46 1.49 1xm0A3 LYS 130 HD2 0.04 0.05 -0.04 -0.04 1.69 1.70 1xm0A3 LYS 130 HD3 0.04 0.01 -0.08 -0.04 1.68 1.60 1xm0A3 LYS 130 HE2 0.03 0.02 0.00 -0.04 2.99 3.00 1xm0A3 LYS 130 HE3 0.03 -0.01 -0.00 -0.04 2.99 2.97 1xm0A3 GLU 131 H 0.06 0.13 -0.41 -0.55 8.60 7.83 1xm0A3 GLU 131 HA 0.03 0.04 0.39 -0.75 4.29 3.99 1xm0A3 GLU 131 HB2 0.05 -0.00 0.21 -0.04 2.09 2.30 1xm0A3 GLU 131 HB3 0.03 0.01 0.04 -0.04 1.99 2.03 1xm0A3 GLU 131 HG2 0.03 -0.00 0.05 -0.04 2.34 2.38 1xm0A3 GLU 131 HG3 0.03 0.01 0.08 -0.04 2.34 2.42 1xm0A3 GLU 132 H 0.04 0.28 -0.74 -0.55 8.60 7.64 1xm0A3 GLU 132 HA -0.01 0.19 0.85 -0.75 4.29 4.58 1xm0A3 GLU 132 HB2 -0.01 -0.07 -0.02 -0.04 2.09 1.95 1xm0A3 GLU 132 HB3 -0.03 0.04 -0.09 -0.04 1.99 1.87 1xm0A3 GLU 132 HG2 -0.03 0.04 -0.09 -0.04 2.34 2.23 1xm0A3 GLU 132 HG3 -0.03 -0.09 -0.14 -0.04 2.34 2.03 1xm0A3 GLY 133 H 0.06 0.16 -0.13 -0.55 8.43 7.97 1xm0A3 GLY 133 HA2 0.06 -0.05 0.38 -0.51 4.01 3.88 1xm0A3 GLY 133 HA3 0.03 0.37 0.96 -0.51 4.01 4.86 1xm0A3 TYR 134 H 0.14 0.19 0.21 -0.55 8.29 8.28 1xm0A3 TYR 134 HA -0.01 0.17 0.70 -0.75 4.56 4.66 1xm0A3 TYR 134 HB2 -0.23 0.16 -0.26 -0.04 3.06 2.69 1xm0A3 TYR 134 HB3 -0.03 0.04 -0.28 -0.04 2.98 2.67 1xm0A3 TYR 134 HD2 -0.39 0.05 -0.07 -0.04 7.15 6.70 1xm0A3 TYR 134 HE2 0.12 0.03 -0.12 -0.04 6.85 6.84 1xm0A3 GLU 135 H 0.11 0.24 0.12 -0.55 8.60 8.53 1xm0A3 GLU 135 HA 0.08 0.11 0.49 -0.75 4.29 4.21 1xm0A3 GLU 135 HB2 0.06 0.06 0.18 -0.04 2.09 2.35 1xm0A3 GLU 135 HB3 0.05 0.02 0.12 -0.04 1.99 2.13 1xm0A3 GLU 135 HG2 0.04 -0.01 0.09 -0.04 2.34 2.41 1xm0A3 GLU 135 HG3 0.03 0.04 0.03 -0.04 2.34 2.40 1xm0A3 SER 136 H 0.07 0.13 -0.08 -0.55 8.46 8.03 1xm0A3 SER 136 HA -0.03 0.18 0.53 -0.75 4.49 4.42 1xm0A3 SER 136 HB2 -0.02 0.01 0.07 -0.04 3.95 3.97 1xm0A3 SER 136 HB3 -0.13 0.05 -0.06 -0.04 3.93 3.75 1xm0A3 TYR 137 H 0.04 0.04 -0.45 -0.55 8.29 7.37 1xm0A3 TYR 137 HA -0.23 0.11 0.37 -0.75 4.56 4.05 1xm0A3 TYR 137 HB2 -2.06 0.16 0.04 -0.04 3.06 1.15 1xm0A3 TYR 137 HB3 -1.25 -0.03 -0.04 -0.04 2.98 1.62 1xm0A3 TYR 137 HD2 -0.02 -0.14 -0.03 -0.04 7.15 6.91 1xm0A3 TYR 137 HE2 0.03 0.05 -0.02 -0.04 6.85 6.87 1xm0A3 LEU 138 H -0.18 0.28 -0.59 -0.55 8.37 7.33 1xm0A3 LEU 138 HA 0.10 -0.01 0.33 -0.75 4.35 4.02 1xm0A3 LEU 138 HB2 0.03 0.32 0.12 -0.04 1.64 2.07 1xm0A3 LEU 138 HB3 0.07 -0.02 0.05 -0.04 1.64 1.70 1xm0A3 LEU 138 HG 0.09 0.01 0.09 -0.04 1.64 1.79 1xm0A3 LEU 138 HD13 0.31 -0.00 0.06 -0.04 0.93 1.26 1xm0A3 LEU 138 HD23 0.14 0.01 0.12 -0.04 0.89 1.12 1xm0A3 HIS 139 H 0.06 0.39 -0.67 -0.55 8.41 7.64 1xm0A3 HIS 139 HA 0.00 0.07 0.41 -0.75 4.63 4.36 1xm0A3 HIS 139 HB2 -0.06 0.04 0.11 -0.04 3.26 3.31 1xm0A3 HIS 139 HB3 -0.06 0.03 0.00 -0.04 3.20 3.13 1xm0A3 HIS 139 HD2 -0.03 -0.01 -0.16 -0.04 6.97 6.73 1xm0A3 HIS 139 HE1 -0.06 -0.03 -0.04 -0.04 7.75 7.58 1xm0A3 LEU 140 H 0.07 0.63 -0.21 -0.55 8.37 8.32 1xm0A3 LEU 140 HA 0.11 0.04 0.34 -0.75 4.35 4.08 1xm0A3 LEU 140 HB2 0.10 -0.03 0.15 -0.04 1.64 1.81 1xm0A3 LEU 140 HB3 0.18 0.01 0.06 -0.04 1.64 1.85 1xm0A3 LEU 140 HG 0.17 0.04 0.06 -0.04 1.64 1.88 1xm0A3 LEU 140 HD13 0.11 -0.01 0.04 -0.04 0.93 1.03 1xm0A3 LEU 140 HD23 0.19 -0.04 -0.05 -0.04 0.89 0.96 1xm0A3 PHE 141 H 0.19 0.19 -0.57 -0.55 8.34 7.60 1xm0A3 PHE 141 HA 0.01 0.21 0.93 -0.75 4.62 5.02 1xm0A3 PHE 141 HB2 0.10 -0.11 -0.09 -0.04 3.15 3.01 1xm0A3 PHE 141 HB3 0.06 0.03 -0.02 -0.04 3.06 3.09 1xm0A3 PHE 141 HD2 0.05 0.07 0.02 -0.04 7.28 7.38 1xm0A3 PHE 141 HE2 0.02 0.01 0.00 -0.04 7.38 7.38 1xm0A3 PHE 141 HZ 0.01 0.03 -0.00 -0.04 7.32 7.32 1xm0A3 ASN 142 H 0.10 0.68 0.28 -0.55 8.53 9.05 1xm0A3 ASN 142 HA -0.01 -0.06 0.36 -0.75 4.76 4.30 1xm0A3 ASN 142 HB2 -0.04 0.01 0.02 -0.04 2.88 2.82 1xm0A3 ASN 142 HB3 -0.05 0.04 -0.04 -0.04 2.79 2.70 1xm0A3 ASN 142 HD21 0.06 -0.05 0.01 -0.04 7.03 7.01 1xm0A3 ASN 142 HD22 0.05 0.01 -0.01 -0.04 7.74 7.75 1xm0A3 LYS 143 H -0.20 0.14 -0.61 -0.55 8.42 7.19 1xm0A3 LYS 143 HA -0.18 0.04 0.23 -0.75 4.32 3.65 1xm0A3 LYS 143 HB2 -0.16 0.15 -0.40 -0.04 1.87 1.42 1xm0A3 LYS 143 HB3 -0.09 -0.06 0.23 -0.04 1.79 1.83 1xm0A3 LYS 143 HG2 -0.10 -0.03 0.04 -0.04 1.46 1.33 1xm0A3 LYS 143 HG3 -0.08 -0.06 0.15 -0.04 1.46 1.43 1xm0A3 LYS 143 HD2 -0.14 0.07 -0.01 -0.04 1.69 1.57 1xm0A3 LYS 143 HD3 -0.16 -0.02 0.02 -0.04 1.68 1.48 1xm0A3 LYS 143 HE2 -0.05 -0.03 0.03 -0.04 2.99 2.89 1xm0A3 LYS 143 HE3 -0.05 -0.01 0.05 -0.04 2.99 2.93 1xm0A3 LEU 144 H -0.07 0.24 0.17 -0.55 8.37 8.16 1xm0A3 LEU 144 HA -0.01 -0.02 0.34 -0.75 4.35 3.91 1xm0A3 LEU 144 HB2 -0.11 0.14 -0.50 -0.04 1.64 1.12 1xm0A3 LEU 144 HB3 0.02 0.00 -0.15 -0.04 1.64 1.47 1xm0A3 LEU 144 HG 0.13 0.00 -0.03 -0.04 1.64 1.70 1xm0A3 LEU 144 HD13 0.02 -0.01 -0.12 -0.04 0.93 0.79 1xm0A3 LEU 144 HD23 -0.06 0.05 0.06 -0.04 0.89 0.91 1xm0A3 GLU 145 H 0.05 0.07 0.03 -0.55 8.60 8.21 1xm0A3 GLU 145 HA 0.03 0.10 0.38 -0.75 4.29 4.05 1xm0A3 GLU 145 HB2 0.04 0.00 0.03 -0.04 2.09 2.12 1xm0A3 GLU 145 HB3 0.02 0.25 0.29 -0.04 1.99 2.50 1xm0A3 GLU 145 HG2 0.01 0.08 -0.13 -0.04 2.34 2.26 1xm0A3 GLU 145 HG3 0.04 -0.20 -0.46 -0.04 2.34 1.68 1xm0A3 HIS 146 H 0.14 0.00 0.08 -0.55 8.41 8.08 1xm0A3 HIS 146 HA 0.03 0.28 0.93 -0.75 4.63 5.12 1xm0A3 HIS 146 HB2 0.01 0.09 -0.08 -0.04 3.26 3.24 1xm0A3 HIS 146 HB3 0.02 -0.12 0.14 -0.04 3.20 3.19 1xm0A3 HIS 146 HD2 0.01 0.04 0.01 -0.04 6.97 6.98 1xm0A3 HIS 146 HE1 -0.01 0.02 -0.06 -0.04 7.75 7.66 1xm0A3 HIS 147 H 0.29 0.11 0.07 -0.55 8.41 8.34 1xm0A3 HIS 147 HA 0.10 0.07 0.21 -0.75 4.63 4.25 1xm0A3 HIS 147 HB2 0.03 -0.11 -0.21 -0.04 3.26 2.93 1xm0A3 HIS 147 HB3 -0.01 0.22 0.10 -0.04 3.20 3.46 1xm0A3 HIS 147 HD2 0.03 0.02 -0.00 -0.04 6.97 6.97 1xm0A3 HIS 147 HE1 0.02 -0.01 0.01 -0.04 7.75 7.73