============================================================================= 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 0.675 -14.207 14.267 -99.200 -91.000 TYR 17 0.840 -8.845 -8.359 14.367 -99.200 -91.000 PHE 29 1.000 10.306 -2.711 5.410 -99.200 -91.000 TYR 33 0.840 9.038 -2.024 -4.267 -99.200 -91.000 TRP 34 1.040 5.580 -10.761 -1.272 -99.200 -91.000 TRP6 34 1.020 6.199 -12.904 -2.041 -99.200 -91.000 HIS 36 0.900 14.169 -7.601 -5.660 -99.200 -91.000 TYR 42 0.840 3.166 -3.286 -4.810 -99.200 -91.000 PHE 52 1.000 -0.311 1.911 -2.435 -99.200 -91.000 PHE 58 1.000 10.285 4.204 -4.397 -99.200 -91.000 TRP 64 1.040 10.351 11.732 7.180 -99.200 -91.000 TRP6 64 1.020 11.834 13.564 7.265 -99.200 -91.000 PHE 67 1.000 8.066 3.680 -0.603 -99.200 -91.000 HIS 83 0.900 6.571 5.326 20.639 -99.200 -91.000 HIS 98 0.900 -3.234 1.092 3.283 -99.200 -91.000 HIS 101 0.900 5.091 8.487 6.655 -99.200 -91.000 PHE 103 1.000 6.768 13.242 3.086 -99.200 -91.000 TYR 114 0.840 -1.301 7.112 -0.291 -99.200 -91.000 PHE 123 1.000 3.479 -7.091 -9.282 -99.200 -91.000 HIS 127 0.900 -1.876 -8.704 -21.332 -99.200 -91.000 TYR 134 0.840 -8.210 -3.649 -17.293 -99.200 -91.000 TYR 137 0.840 -6.592 1.628 -9.012 -99.200 -91.000 HIS 139 0.900 -10.696 2.065 -18.737 -99.200 -91.000 PHE 141 1.000 -3.791 6.236 -20.008 -99.200 -91.000 HIS 146 0.900 1.913 -0.310 -25.400 -99.200 -91.000 HIS 147 0.900 6.016 -2.317 -21.639 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xm0A5 MET 1 HA -0.01 -0.01 0.21 -0.75 4.52 3.96 1xm0A5 MET 1 HB2 -0.03 -0.06 0.02 -0.04 2.15 2.05 1xm0A5 MET 1 HB3 -0.03 0.00 -0.02 -0.04 2.03 1.93 1xm0A5 MET 1 HG2 -0.01 0.01 0.02 -0.04 2.63 2.61 1xm0A5 MET 1 HG3 -0.00 0.01 0.06 -0.04 2.56 2.58 1xm0A5 MET 1 HE3 -0.01 0.00 0.01 -0.04 2.10 2.06 1xm0A5 ALA 2 H -0.05 0.18 0.06 -0.55 8.40 8.04 1xm0A5 ALA 2 HA -0.29 0.23 0.89 -0.75 4.34 4.41 1xm0A5 ALA 2 HB3 -0.27 0.01 0.05 -0.04 1.41 1.16 1xm0A5 TYR 3 H -0.62 0.20 0.10 -0.55 8.29 7.42 1xm0A5 TYR 3 HA 0.02 0.03 0.76 -0.75 4.56 4.62 1xm0A5 TYR 3 HB2 0.01 0.07 0.26 -0.04 3.06 3.36 1xm0A5 TYR 3 HB3 0.01 -0.04 0.12 -0.04 2.98 3.03 1xm0A5 TYR 3 HD2 0.02 -0.04 -0.00 -0.04 7.15 7.09 1xm0A5 TYR 3 HE2 0.02 0.07 -0.02 -0.04 6.85 6.88 1xm0A5 ASN 4 H 0.08 0.38 0.14 -0.55 8.53 8.58 1xm0A5 ASN 4 HA 0.06 0.18 0.83 -0.75 4.76 5.07 1xm0A5 ASN 4 HB2 0.04 0.14 0.19 -0.04 2.88 3.21 1xm0A5 ASN 4 HB3 0.04 -0.17 0.11 -0.04 2.79 2.73 1xm0A5 ASN 4 HD21 0.02 0.02 0.02 -0.04 7.03 7.06 1xm0A5 ASN 4 HD22 0.01 0.04 -0.00 -0.04 7.74 7.75 1xm0A5 LYS 5 H 0.08 0.31 0.17 -0.55 8.42 8.42 1xm0A5 LYS 5 HA 0.06 0.12 0.29 -0.75 4.32 4.04 1xm0A5 LYS 5 HB2 0.10 -0.01 0.04 -0.04 1.87 1.96 1xm0A5 LYS 5 HB3 0.10 0.11 0.09 -0.04 1.79 2.04 1xm0A5 LYS 5 HG2 0.09 0.03 0.11 -0.04 1.46 1.64 1xm0A5 LYS 5 HG3 0.09 -0.03 0.15 -0.04 1.46 1.64 1xm0A5 LYS 5 HD2 0.09 0.02 0.06 -0.04 1.69 1.82 1xm0A5 LYS 5 HD3 0.19 0.00 0.04 -0.04 1.68 1.87 1xm0A5 LYS 5 HE2 0.14 -0.05 0.08 -0.04 2.99 3.12 1xm0A5 LYS 5 HE3 0.16 0.04 0.05 -0.04 2.99 3.20 1xm0A5 GLU 6 H 0.05 0.02 -0.56 -0.55 8.60 7.56 1xm0A5 GLU 6 HA 0.03 0.13 0.46 -0.75 4.29 4.15 1xm0A5 GLU 6 HB2 0.03 0.02 0.04 -0.04 2.09 2.13 1xm0A5 GLU 6 HB3 0.03 -0.03 0.04 -0.04 1.99 1.99 1xm0A5 GLU 6 HG2 0.01 0.01 -0.01 -0.04 2.34 2.31 1xm0A5 GLU 6 HG3 0.01 0.02 -0.03 -0.04 2.34 2.31 1xm0A5 GLU 7 H 0.04 0.13 -0.06 -0.55 8.60 8.17 1xm0A5 GLU 7 HA 0.03 0.07 0.33 -0.75 4.29 3.97 1xm0A5 GLU 7 HB2 0.05 0.02 0.11 -0.04 2.09 2.23 1xm0A5 GLU 7 HB3 0.05 -0.13 0.25 -0.04 1.99 2.12 1xm0A5 GLU 7 HG2 0.06 0.24 0.06 -0.04 2.34 2.66 1xm0A5 GLU 7 HG3 0.05 -0.12 -0.37 -0.04 2.34 1.87 1xm0A5 LYS 8 H 0.03 0.26 -0.57 -0.55 8.42 7.58 1xm0A5 LYS 8 HA -0.02 -0.15 0.57 -0.75 4.32 3.96 1xm0A5 LYS 8 HB2 0.00 -0.09 -0.09 -0.04 1.87 1.65 1xm0A5 LYS 8 HB3 0.03 0.13 0.11 -0.04 1.79 2.01 1xm0A5 LYS 8 HG2 -0.00 0.05 -0.38 -0.04 1.46 1.08 1xm0A5 LYS 8 HG3 -0.03 -0.04 -0.04 -0.04 1.46 1.31 1xm0A5 LYS 8 HD2 0.03 0.03 0.03 -0.04 1.69 1.75 1xm0A5 LYS 8 HD3 0.01 -0.01 0.05 -0.04 1.68 1.69 1xm0A5 LYS 8 HE2 0.01 0.05 0.00 -0.04 2.99 3.01 1xm0A5 LYS 8 HE3 -0.02 -0.14 -0.04 -0.04 2.99 2.75 1xm0A5 ILE 9 H 0.01 0.32 -0.34 -0.55 8.25 7.69 1xm0A5 ILE 9 HA -0.01 0.12 0.30 -0.75 4.18 3.83 1xm0A5 ILE 9 HB 0.00 0.13 0.06 -0.04 1.89 2.04 1xm0A5 ILE 9 HG12 0.02 0.00 0.08 -0.04 1.49 1.56 1xm0A5 ILE 9 HG13 0.00 -0.14 -0.09 -0.04 1.21 0.95 1xm0A5 ILE 9 HG23 -0.01 -0.04 -0.17 -0.04 0.93 0.66 1xm0A5 ILE 9 HD13 0.01 -0.04 -0.20 -0.04 0.88 0.61 1xm0A5 LYS 10 H 0.01 0.16 -0.92 -0.55 8.42 7.12 1xm0A5 LYS 10 HA 0.01 0.16 0.76 -0.75 4.32 4.49 1xm0A5 LYS 10 HB2 0.02 0.01 -0.01 -0.04 1.87 1.84 1xm0A5 LYS 10 HB3 0.03 -0.04 0.20 -0.04 1.79 1.94 1xm0A5 LYS 10 HG2 0.01 -0.06 -0.01 -0.04 1.46 1.36 1xm0A5 LYS 10 HG3 0.01 0.00 0.06 -0.04 1.46 1.50 1xm0A5 LYS 10 HD2 0.00 -0.02 -0.05 -0.04 1.69 1.58 1xm0A5 LYS 10 HD3 0.00 0.12 -0.61 -0.04 1.68 1.16 1xm0A5 LYS 10 HE2 -0.00 -0.02 -0.12 -0.04 2.99 2.80 1xm0A5 LYS 10 HE3 0.01 -0.00 -0.13 -0.04 2.99 2.83 1xm0A5 SER 11 H -0.01 0.39 -0.57 -0.55 8.46 7.73 1xm0A5 SER 11 HA 0.01 -0.04 0.30 -0.75 4.49 4.00 1xm0A5 SER 11 HB2 0.05 0.25 -0.26 -0.04 3.95 3.95 1xm0A5 SER 11 HB3 0.01 -0.20 -0.06 -0.04 3.93 3.63 1xm0A5 LEU 12 H -0.04 0.36 -0.17 -0.55 8.37 7.97 1xm0A5 LEU 12 HA -0.07 0.09 0.39 -0.75 4.35 4.01 1xm0A5 LEU 12 HB2 -0.19 -0.24 0.21 -0.04 1.64 1.39 1xm0A5 LEU 12 HB3 -0.16 0.24 0.37 -0.04 1.64 2.05 1xm0A5 LEU 12 HG -0.57 -0.16 -0.84 -0.04 1.64 0.03 1xm0A5 LEU 12 HD13 -0.89 -0.02 -0.16 -0.04 0.93 -0.18 1xm0A5 LEU 12 HD23 -0.39 0.01 -0.09 -0.04 0.89 0.38 1xm0A5 ASN 13 H -0.16 0.29 0.10 -0.55 8.53 8.22 1xm0A5 ASN 13 HA 0.09 0.19 0.75 -0.75 4.76 5.04 1xm0A5 ASN 13 HB2 -0.08 -0.12 0.07 -0.04 2.88 2.70 1xm0A5 ASN 13 HB3 0.06 0.13 -0.03 -0.04 2.79 2.91 1xm0A5 ASN 13 HD21 -0.29 -0.00 0.03 -0.04 7.03 6.72 1xm0A5 ASN 13 HD22 -0.12 0.17 0.03 -0.04 7.74 7.78 1xm0A5 ARG 14 H 0.22 0.30 0.05 -0.55 8.46 8.48 1xm0A5 ARG 14 HA 0.36 0.11 0.31 -0.75 4.34 4.36 1xm0A5 ARG 14 HB2 0.21 0.07 0.05 -0.04 1.90 2.19 1xm0A5 ARG 14 HB3 0.23 0.04 -0.07 -0.04 1.80 1.96 1xm0A5 ARG 14 HG2 0.16 -0.02 0.07 -0.04 1.67 1.84 1xm0A5 ARG 14 HG3 0.17 0.03 0.01 -0.04 1.67 1.84 1xm0A5 ARG 14 HD2 0.10 0.06 -0.02 -0.04 3.22 3.32 1xm0A5 ARG 14 HD3 0.08 -0.01 -0.01 -0.04 3.22 3.24 1xm0A5 MET 15 H 0.02 -0.03 -0.55 -0.55 8.47 7.36 1xm0A5 MET 15 HA 0.00 0.16 0.48 -0.75 4.52 4.40 1xm0A5 MET 15 HB2 -0.74 0.02 0.05 -0.04 2.15 1.44 1xm0A5 MET 15 HB3 -0.58 -0.06 0.05 -0.04 2.03 1.41 1xm0A5 MET 15 HG2 -0.12 -0.00 0.01 -0.04 2.63 2.48 1xm0A5 MET 15 HG3 -0.28 0.03 -0.01 -0.04 2.56 2.26 1xm0A5 MET 15 HE3 -0.09 0.05 0.01 -0.04 2.10 2.03 1xm0A5 GLN 16 H -0.12 -0.00 -0.11 -0.55 8.47 7.69 1xm0A5 GLN 16 HA -0.06 0.08 0.40 -0.75 4.36 4.02 1xm0A5 GLN 16 HB2 -0.09 0.02 0.13 -0.04 2.15 2.17 1xm0A5 GLN 16 HB3 -0.14 -0.06 0.24 -0.04 2.02 2.02 1xm0A5 GLN 16 HG2 -0.16 0.03 -0.09 -0.04 2.40 2.13 1xm0A5 GLN 16 HG3 -0.07 -0.05 -0.11 -0.04 2.39 2.12 1xm0A5 GLN 16 HE21 -0.08 -0.13 0.06 -0.04 6.97 6.78 1xm0A5 GLN 16 HE22 -0.02 0.05 0.03 -0.04 7.69 7.71 1xm0A5 TYR 17 H 0.01 0.45 -0.25 -0.55 8.29 7.95 1xm0A5 TYR 17 HA 0.01 0.06 0.30 -0.75 4.56 4.17 1xm0A5 TYR 17 HB2 0.02 0.12 0.06 -0.04 3.06 3.23 1xm0A5 TYR 17 HB3 0.01 0.03 -0.07 -0.04 2.98 2.91 1xm0A5 TYR 17 HD2 0.02 -0.03 -0.04 -0.04 7.15 7.05 1xm0A5 TYR 17 HE2 0.02 0.01 -0.08 -0.04 6.85 6.76 1xm0A5 GLU 18 H 0.11 0.31 -0.49 -0.55 8.60 7.99 1xm0A5 GLU 18 HA 0.06 0.05 0.43 -0.75 4.29 4.08 1xm0A5 GLU 18 HB2 0.04 0.25 0.20 -0.04 2.09 2.54 1xm0A5 GLU 18 HB3 0.02 -0.06 -0.02 -0.04 1.99 1.89 1xm0A5 GLU 18 HG2 0.04 -0.01 0.02 -0.04 2.34 2.35 1xm0A5 GLU 18 HG3 0.06 0.05 0.05 -0.04 2.34 2.45 1xm0A5 VAL 19 H 0.01 0.36 -0.13 -0.55 8.24 7.93 1xm0A5 VAL 19 HA -0.01 -0.32 0.53 -0.75 4.13 3.58 1xm0A5 VAL 19 HB -0.02 -0.12 -0.03 -0.04 2.12 1.91 1xm0A5 VAL 19 HG13 -0.04 0.06 0.05 -0.04 0.97 1.00 1xm0A5 VAL 19 HG23 -0.02 -0.04 0.02 -0.04 0.95 0.88 1xm0A5 THR 20 H 0.03 0.47 -0.34 -0.55 8.28 7.89 1xm0A5 THR 20 HA 0.01 0.05 0.37 -0.75 4.39 4.08 1xm0A5 THR 20 HB 0.07 0.06 0.03 -0.04 4.32 4.44 1xm0A5 THR 20 HG23 0.04 -0.01 0.00 -0.04 1.22 1.21 1xm0A5 GLN 21 H 0.04 0.22 -0.21 -0.55 8.47 7.97 1xm0A5 GLN 21 HA 0.01 0.11 0.61 -0.75 4.36 4.34 1xm0A5 GLN 21 HB2 0.03 0.01 0.13 -0.04 2.15 2.28 1xm0A5 GLN 21 HB3 0.01 -0.04 0.13 -0.04 2.02 2.09 1xm0A5 GLN 21 HG2 0.02 -0.05 0.02 -0.04 2.40 2.35 1xm0A5 GLN 21 HG3 0.02 0.01 0.03 -0.04 2.39 2.40 1xm0A5 GLN 21 HE21 0.06 -0.02 -0.09 -0.04 6.97 6.88 1xm0A5 GLN 21 HE22 0.03 0.03 -0.13 -0.04 7.69 7.58 1xm0A5 ASN 22 H 0.01 0.10 -0.50 -0.55 8.53 7.59 1xm0A5 ASN 22 HA -0.00 0.16 0.92 -0.75 4.76 5.08 1xm0A5 ASN 22 HB2 0.00 -0.01 -0.01 -0.04 2.88 2.82 1xm0A5 ASN 22 HB3 -0.00 -0.06 -0.11 -0.04 2.79 2.58 1xm0A5 ASN 22 HD21 0.00 -0.04 -0.06 -0.04 7.03 6.89 1xm0A5 ASN 22 HD22 0.01 -0.03 -0.04 -0.04 7.74 7.63 1xm0A5 ASN 23 H -0.01 -0.07 0.32 -0.55 8.53 8.23 1xm0A5 ASN 23 HA -0.02 0.13 0.36 -0.75 4.76 4.47 1xm0A5 ASN 23 HB2 -0.05 0.10 0.10 -0.04 2.88 2.99 1xm0A5 ASN 23 HB3 -0.06 0.01 0.45 -0.04 2.79 3.16 1xm0A5 ASN 23 HD21 -0.10 -0.02 0.09 -0.04 7.03 6.96 1xm0A5 ASN 23 HD22 -0.07 -0.04 0.25 -0.04 7.74 7.84 1xm0A5 GLY 24 H -0.02 -0.02 0.17 -0.55 8.43 8.01 1xm0A5 GLY 24 HA2 -0.01 0.20 0.70 -0.51 4.01 4.39 1xm0A5 GLY 24 HA3 -0.02 -0.01 0.34 -0.51 4.01 3.80 1xm0A5 THR 25 H -0.01 0.43 -0.19 -0.55 8.28 7.96 1xm0A5 THR 25 HA -0.02 0.13 0.91 -0.75 4.39 4.66 1xm0A5 THR 25 HB 0.01 0.04 -0.07 -0.04 4.32 4.26 1xm0A5 THR 25 HG23 -0.01 -0.03 -0.27 -0.04 1.22 0.87 1xm0A5 GLU 26 H -0.02 0.14 0.02 -0.55 8.60 8.19 1xm0A5 GLU 26 HA -0.02 0.17 0.70 -0.75 4.29 4.38 1xm0A5 GLU 26 HB2 -0.05 -0.00 0.01 -0.04 2.09 2.00 1xm0A5 GLU 26 HB3 -0.03 -0.03 0.00 -0.04 1.99 1.89 1xm0A5 GLU 26 HG2 -0.04 0.07 0.10 -0.04 2.34 2.43 1xm0A5 GLU 26 HG3 -0.05 -0.01 -0.04 -0.04 2.34 2.20 1xm0A5 PRO 27 HA -0.05 0.04 0.26 -0.51 4.44 4.18 1xm0A5 PRO 27 HB2 -0.16 -0.03 -0.01 -0.04 2.28 2.04 1xm0A5 PRO 27 HB3 -0.06 0.02 0.06 -0.04 2.02 2.01 1xm0A5 PRO 27 HG2 -0.08 -0.00 0.10 -0.04 2.03 2.01 1xm0A5 PRO 27 HG3 -0.04 0.03 0.08 -0.04 2.03 2.06 1xm0A5 PRO 27 HD2 -0.04 0.03 0.25 -0.04 3.68 3.89 1xm0A5 PRO 27 HD3 -0.01 0.20 0.20 -0.04 3.65 3.99 1xm0A5 PRO 28 HA -0.63 -0.10 0.36 -0.51 4.44 3.55 1xm0A5 PRO 28 HB2 -0.15 0.04 -0.11 -0.04 2.28 2.02 1xm0A5 PRO 28 HB3 -0.19 -0.00 0.06 -0.04 2.02 1.85 1xm0A5 PRO 28 HG2 -0.10 0.04 -0.07 -0.04 2.03 1.86 1xm0A5 PRO 28 HG3 -0.11 0.05 0.01 -0.04 2.03 1.94 1xm0A5 PRO 28 HD2 -0.11 0.06 -0.08 -0.04 3.68 3.52 1xm0A5 PRO 28 HD3 -0.16 0.11 0.07 -0.04 3.65 3.64 1xm0A5 PHE 29 H -0.84 -0.10 0.22 -0.55 8.34 7.07 1xm0A5 PHE 29 HA -0.03 0.32 0.88 -0.75 4.62 5.03 1xm0A5 PHE 29 HB2 -0.04 -0.09 -0.22 -0.04 3.15 2.76 1xm0A5 PHE 29 HB3 -0.03 0.12 0.00 -0.04 3.06 3.11 1xm0A5 PHE 29 HD2 -0.03 -0.10 0.01 -0.04 7.28 7.11 1xm0A5 PHE 29 HE2 -0.04 0.03 -0.00 -0.04 7.38 7.33 1xm0A5 PHE 29 HZ -0.04 0.05 -0.02 -0.04 7.32 7.27 1xm0A5 GLN 30 H 0.07 -0.08 0.14 -0.55 8.47 8.06 1xm0A5 GLN 30 HA 0.05 0.01 0.33 -0.75 4.36 4.00 1xm0A5 GLN 30 HB2 -0.00 0.22 -0.31 -0.04 2.15 2.02 1xm0A5 GLN 30 HB3 -0.03 0.03 0.26 -0.04 2.02 2.24 1xm0A5 GLN 30 HG2 -0.03 -0.08 -0.11 -0.04 2.40 2.14 1xm0A5 GLN 30 HG3 -0.03 0.05 -0.06 -0.04 2.39 2.30 1xm0A5 GLN 30 HE21 -0.04 -0.05 0.02 -0.04 6.97 6.86 1xm0A5 GLN 30 HE22 -0.02 0.02 0.01 -0.04 7.69 7.66 1xm0A5 ASN 31 H 0.31 -0.09 -0.11 -0.55 8.53 8.09 1xm0A5 ASN 31 HA 0.01 -0.04 0.28 -0.75 4.76 4.26 1xm0A5 ASN 31 HB2 -0.19 0.26 0.42 -0.04 2.88 3.33 1xm0A5 ASN 31 HB3 -0.18 -0.17 0.27 -0.04 2.79 2.67 1xm0A5 ASN 31 HD21 -0.45 -0.06 0.19 -0.04 7.03 6.67 1xm0A5 ASN 31 HD22 -0.20 -0.10 0.10 -0.04 7.74 7.50 1xm0A5 GLU 32 H -0.16 0.17 0.14 -0.55 8.60 8.20 1xm0A5 GLU 32 HA -0.48 -0.03 0.58 -0.75 4.29 3.61 1xm0A5 GLU 32 HB2 -0.85 0.16 0.09 -0.04 2.09 1.45 1xm0A5 GLU 32 HB3 -2.55 0.02 0.12 -0.04 1.99 -0.46 1xm0A5 GLU 32 HG2 -0.16 -0.06 -0.00 -0.04 2.34 2.07 1xm0A5 GLU 32 HG3 -0.44 0.12 -0.03 -0.04 2.34 1.95 1xm0A5 TYR 33 H 0.05 0.03 -0.11 -0.55 8.29 7.71 1xm0A5 TYR 33 HA 0.04 0.26 0.64 -0.75 4.56 4.74 1xm0A5 TYR 33 HB2 0.02 -0.01 0.04 -0.04 3.06 3.07 1xm0A5 TYR 33 HB3 0.10 -0.16 0.06 -0.04 2.98 2.94 1xm0A5 TYR 33 HD2 -0.03 -0.07 -0.10 -0.04 7.15 6.91 1xm0A5 TYR 33 HE2 0.05 0.06 -0.05 -0.04 6.85 6.87 1xm0A5 TRP 34 H 0.09 0.06 -0.79 -0.55 7.97 6.78 1xm0A5 TRP 34 HA -0.01 0.14 0.32 -0.75 4.62 4.31 1xm0A5 TRP 34 HB2 0.01 -0.01 -0.49 -0.04 3.23 2.70 1xm0A5 TRP 34 HB3 -0.03 0.01 0.19 -0.04 3.23 3.36 1xm0A5 TRP 34 HD1 0.03 0.03 -0.11 -0.04 7.22 7.12 1xm0A5 TRP 34 HE1 0.03 0.00 -0.03 -0.04 10.20 10.16 1xm0A5 TRP 34 HE3 -0.03 0.03 -0.26 -0.04 7.59 7.29 1xm0A5 TRP 34 HZ2 0.02 -0.02 -0.00 -0.04 7.44 7.39 1xm0A5 TRP 34 HZ3 -0.00 0.01 -0.04 -0.04 7.13 7.05 1xm0A5 TRP 34 HH2 0.01 -0.01 -0.01 -0.04 7.19 7.14 1xm0A5 ASP 35 H 0.23 0.47 -0.07 -0.55 8.40 8.49 1xm0A5 ASP 35 HA -0.37 -0.01 0.27 -0.75 4.63 3.77 1xm0A5 ASP 35 HB2 0.17 0.18 -0.23 -0.04 2.71 2.79 1xm0A5 ASP 35 HB3 0.24 0.03 0.04 -0.04 2.70 2.97 1xm0A5 HIS 36 H 0.08 -0.01 -0.04 -0.55 8.41 7.89 1xm0A5 HIS 36 HA 0.18 -0.07 0.42 -0.75 4.63 4.40 1xm0A5 HIS 36 HB2 0.05 0.15 0.20 -0.04 3.26 3.63 1xm0A5 HIS 36 HB3 0.07 0.02 0.07 -0.04 3.20 3.31 1xm0A5 HIS 36 HD2 0.05 0.06 -0.09 -0.04 6.97 6.94 1xm0A5 HIS 36 HE1 0.04 -0.02 -0.08 -0.04 7.75 7.64 1xm0A5 LYS 37 H 0.01 0.07 0.08 -0.55 8.42 8.03 1xm0A5 LYS 37 HA -0.27 0.26 0.85 -0.75 4.32 4.40 1xm0A5 LYS 37 HB2 -1.07 0.11 0.08 -0.04 1.87 0.95 1xm0A5 LYS 37 HB3 -2.27 -0.09 0.09 -0.04 1.79 -0.53 1xm0A5 LYS 37 HG2 -0.33 -0.13 -0.38 -0.04 1.46 0.58 1xm0A5 LYS 37 HG3 -0.92 -0.01 -0.07 -0.04 1.46 0.42 1xm0A5 LYS 37 HD2 -0.43 -0.02 -0.08 -0.04 1.69 1.12 1xm0A5 LYS 37 HD3 -0.50 0.02 -0.07 -0.04 1.68 1.09 1xm0A5 LYS 37 HE2 -0.02 -0.17 -0.35 -0.04 2.99 2.41 1xm0A5 LYS 37 HE3 -0.22 -0.02 -0.10 -0.04 2.99 2.61 1xm0A5 GLU 38 H -0.56 0.06 0.02 -0.55 8.60 7.57 1xm0A5 GLU 38 HA -0.00 0.27 0.78 -0.75 4.29 4.59 1xm0A5 GLU 38 HB2 0.07 0.03 -0.08 -0.04 2.09 2.07 1xm0A5 GLU 38 HB3 0.12 -0.03 0.17 -0.04 1.99 2.21 1xm0A5 GLU 38 HG2 0.03 -0.10 0.15 -0.04 2.34 2.38 1xm0A5 GLU 38 HG3 0.03 0.14 0.07 -0.04 2.34 2.54 1xm0A5 GLU 39 H 0.05 0.14 0.13 -0.55 8.60 8.38 1xm0A5 GLU 39 HA 0.07 0.07 0.43 -0.75 4.29 4.11 1xm0A5 GLU 39 HB2 0.00 0.01 0.08 -0.04 2.09 2.14 1xm0A5 GLU 39 HB3 0.03 0.14 -0.00 -0.04 1.99 2.12 1xm0A5 GLU 39 HG2 -0.05 -0.09 0.14 -0.04 2.34 2.30 1xm0A5 GLU 39 HG3 -0.09 -0.01 0.02 -0.04 2.34 2.22 1xm0A5 GLY 40 H 0.05 0.10 0.20 -0.55 8.43 8.24 1xm0A5 GLY 40 HA2 -0.01 0.09 0.36 -0.51 4.01 3.95 1xm0A5 GLY 40 HA3 -0.06 0.05 0.95 -0.51 4.01 4.44 1xm0A5 LEU 41 H -0.16 0.46 0.18 -0.55 8.37 8.31 1xm0A5 LEU 41 HA 0.09 0.24 1.42 -0.75 4.35 5.34 1xm0A5 LEU 41 HB2 -0.02 -0.12 -0.06 -0.04 1.64 1.40 1xm0A5 LEU 41 HB3 -0.12 0.08 -0.00 -0.04 1.64 1.55 1xm0A5 LEU 41 HG -0.09 0.19 0.00 -0.04 1.64 1.70 1xm0A5 LEU 41 HD13 0.28 0.03 0.05 -0.04 0.93 1.25 1xm0A5 LEU 41 HD23 -0.23 -0.01 -0.03 -0.04 0.89 0.58 1xm0A5 TYR 42 H 0.18 0.78 0.52 -0.55 8.29 9.22 1xm0A5 TYR 42 HA 0.10 0.20 0.88 -0.75 4.56 4.99 1xm0A5 TYR 42 HB2 0.27 -0.02 -0.26 -0.04 3.06 3.01 1xm0A5 TYR 42 HB3 0.41 -0.00 -0.16 -0.04 2.98 3.19 1xm0A5 TYR 42 HD2 0.11 -0.03 -0.41 -0.04 7.15 6.79 1xm0A5 TYR 42 HE2 -0.28 0.01 -0.17 -0.04 6.85 6.38 1xm0A5 VAL 43 H 0.26 0.56 0.24 -0.55 8.24 8.74 1xm0A5 VAL 43 HA -0.14 -0.09 1.15 -0.75 4.13 4.30 1xm0A5 VAL 43 HB -0.10 0.17 -0.89 -0.04 2.12 1.25 1xm0A5 VAL 43 HG13 -0.10 -0.03 -0.46 -0.04 0.97 0.33 1xm0A5 VAL 43 HG23 -0.01 -0.15 -0.12 -0.04 0.95 0.62 1xm0A5 ASP 44 H -0.17 0.57 0.10 -0.55 8.40 8.35 1xm0A5 ASP 44 HA -0.11 0.02 0.56 -0.75 4.63 4.35 1xm0A5 ASP 44 HB2 -0.13 -0.06 -0.05 -0.04 2.71 2.44 1xm0A5 ASP 44 HB3 -0.11 0.10 0.08 -0.04 2.70 2.72 1xm0A5 ILE 45 H -0.14 0.36 0.31 -0.55 8.25 8.23 1xm0A5 ILE 45 HA -0.05 -0.04 0.13 -0.75 4.18 3.47 1xm0A5 ILE 45 HB -0.10 -0.01 0.15 -0.04 1.89 1.89 1xm0A5 ILE 45 HG12 -0.30 0.23 0.23 -0.04 1.49 1.62 1xm0A5 ILE 45 HG13 -0.47 -0.12 -0.13 -0.04 1.21 0.45 1xm0A5 ILE 45 HG23 -0.03 -0.00 -0.02 -0.04 0.93 0.84 1xm0A5 ILE 45 HD13 -0.00 -0.04 -0.04 -0.04 0.88 0.76 1xm0A5 VAL 46 H -0.06 -0.08 -0.61 -0.55 8.24 6.94 1xm0A5 VAL 46 HA -0.04 0.26 0.81 -0.75 4.13 4.40 1xm0A5 VAL 46 HB -0.07 -0.05 0.14 -0.04 2.12 2.10 1xm0A5 VAL 46 HG13 -0.04 -0.05 0.22 -0.04 0.97 1.06 1xm0A5 VAL 46 HG23 -0.06 0.05 -0.19 -0.04 0.95 0.71 1xm0A5 SER 47 H -0.03 0.05 -0.15 -0.55 8.46 7.78 1xm0A5 SER 47 HA -0.03 0.01 0.27 -0.75 4.49 3.98 1xm0A5 SER 47 HB2 -0.03 0.15 -0.40 -0.04 3.95 3.64 1xm0A5 SER 47 HB3 -0.04 0.03 0.01 -0.04 3.93 3.89 1xm0A5 GLY 48 H -0.05 0.78 0.51 -0.55 8.43 9.12 1xm0A5 GLY 48 HA2 -0.08 0.11 0.62 -0.51 4.01 4.15 1xm0A5 GLY 48 HA3 -0.06 0.04 0.30 -0.51 4.01 3.78 1xm0A5 LYS 49 H -0.07 0.26 -0.12 -0.55 8.42 7.93 1xm0A5 LYS 49 HA -0.13 0.07 0.47 -0.75 4.32 3.97 1xm0A5 LYS 49 HB2 -0.06 0.01 0.17 -0.04 1.87 1.95 1xm0A5 LYS 49 HB3 -0.08 0.08 0.15 -0.04 1.79 1.90 1xm0A5 LYS 49 HG2 -0.05 0.04 -0.01 -0.04 1.46 1.39 1xm0A5 LYS 49 HG3 -0.06 -0.02 0.05 -0.04 1.46 1.38 1xm0A5 LYS 49 HD2 -0.03 0.01 0.06 -0.04 1.69 1.70 1xm0A5 LYS 49 HD3 -0.02 -0.02 0.04 -0.04 1.68 1.64 1xm0A5 LYS 49 HE2 0.01 -0.00 0.02 -0.04 2.99 2.97 1xm0A5 LYS 49 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 1xm0A5 PRO 50 HA -0.22 0.10 0.59 -0.51 4.44 4.40 1xm0A5 PRO 50 HB2 -0.71 -0.09 0.18 -0.04 2.28 1.61 1xm0A5 PRO 50 HB3 -0.42 0.02 0.07 -0.04 2.02 1.65 1xm0A5 PRO 50 HG2 -1.70 0.02 -0.04 -0.04 2.03 0.27 1xm0A5 PRO 50 HG3 -1.14 -0.08 0.05 -0.04 2.03 0.82 1xm0A5 PRO 50 HD2 -0.31 0.03 0.21 -0.04 3.68 3.57 1xm0A5 PRO 50 HD3 -0.30 0.47 0.34 -0.04 3.65 4.11 1xm0A5 LEU 51 H -0.17 0.28 0.33 -0.55 8.37 8.26 1xm0A5 LEU 51 HA -0.03 0.02 0.26 -0.75 4.35 3.84 1xm0A5 LEU 51 HB2 -0.45 0.09 -0.44 -0.04 1.64 0.80 1xm0A5 LEU 51 HB3 -2.27 -0.00 -0.26 -0.04 1.64 -0.93 1xm0A5 LEU 51 HG 0.02 -0.06 0.02 -0.04 1.64 1.57 1xm0A5 LEU 51 HD13 0.06 0.02 0.02 -0.04 0.93 0.99 1xm0A5 LEU 51 HD23 0.48 -0.00 -0.13 -0.04 0.89 1.20 1xm0A5 PHE 52 H -0.11 0.29 0.25 -0.55 8.34 8.22 1xm0A5 PHE 52 HA 0.15 0.20 0.59 -0.75 4.62 4.81 1xm0A5 PHE 52 HB2 0.21 -0.06 -0.12 -0.04 3.15 3.14 1xm0A5 PHE 52 HB3 0.10 0.14 0.13 -0.04 3.06 3.39 1xm0A5 PHE 52 HD2 -0.06 -0.01 -0.15 -0.04 7.28 7.01 1xm0A5 PHE 52 HE2 0.09 0.00 -0.17 -0.04 7.38 7.26 1xm0A5 PHE 52 HZ 0.41 -0.01 -0.16 -0.04 7.32 7.52 1xm0A5 THR 53 H 0.29 0.36 0.22 -0.55 8.28 8.61 1xm0A5 THR 53 HA 0.19 0.27 1.06 -0.75 4.39 5.15 1xm0A5 THR 53 HB 0.15 0.08 0.15 -0.04 4.32 4.66 1xm0A5 THR 53 HG23 0.13 -0.01 -0.01 -0.04 1.22 1.29 1xm0A5 SER 54 H 0.12 0.40 -0.31 -0.55 8.46 8.13 1xm0A5 SER 54 HA 0.00 0.07 0.19 -0.75 4.49 4.00 1xm0A5 SER 54 HB2 0.18 -0.25 -0.35 -0.04 3.95 3.49 1xm0A5 SER 54 HB3 0.13 0.06 -0.14 -0.04 3.93 3.93 1xm0A5 LYS 55 H 0.10 -0.04 -0.41 -0.55 8.42 7.51 1xm0A5 LYS 55 HA 0.06 0.04 0.25 -0.75 4.32 3.91 1xm0A5 LYS 55 HB2 0.06 -0.10 0.02 -0.04 1.87 1.81 1xm0A5 LYS 55 HB3 0.05 0.15 -0.17 -0.04 1.79 1.77 1xm0A5 LYS 55 HG2 0.04 0.04 0.03 -0.04 1.46 1.53 1xm0A5 LYS 55 HG3 0.03 -0.13 0.02 -0.04 1.46 1.34 1xm0A5 LYS 55 HD2 0.02 0.03 -0.09 -0.04 1.69 1.61 1xm0A5 LYS 55 HD3 0.02 0.08 -0.09 -0.04 1.68 1.65 1xm0A5 LYS 55 HE2 0.03 0.04 -0.03 -0.04 2.99 2.99 1xm0A5 LYS 55 HE3 0.05 -0.18 -0.02 -0.04 2.99 2.79 1xm0A5 ASP 56 H 0.16 0.26 -0.49 -0.55 8.40 7.79 1xm0A5 ASP 56 HA 0.38 0.01 0.25 -0.75 4.63 4.51 1xm0A5 ASP 56 HB2 -0.01 0.13 -0.01 -0.04 2.71 2.78 1xm0A5 ASP 56 HB3 -0.19 -0.26 0.29 -0.04 2.70 2.50 1xm0A5 LYS 57 H 0.33 0.32 0.16 -0.55 8.42 8.67 1xm0A5 LYS 57 HA 0.20 0.07 0.57 -0.75 4.32 4.40 1xm0A5 LYS 57 HB2 0.15 0.01 0.17 -0.04 1.87 2.16 1xm0A5 LYS 57 HB3 0.37 -0.20 0.15 -0.04 1.79 2.08 1xm0A5 LYS 57 HG2 0.50 -0.20 -0.05 -0.04 1.46 1.68 1xm0A5 LYS 57 HG3 0.04 0.06 -0.22 -0.04 1.46 1.30 1xm0A5 LYS 57 HD2 -0.06 0.05 -0.15 -0.04 1.69 1.49 1xm0A5 LYS 57 HD3 0.51 -0.05 -0.19 -0.04 1.68 1.91 1xm0A5 LYS 57 HE2 0.60 -0.17 -0.01 -0.04 2.99 3.37 1xm0A5 LYS 57 HE3 0.19 0.03 -0.09 -0.04 2.99 3.09 1xm0A5 PHE 58 H 0.55 -0.14 -0.66 -0.55 8.34 7.54 1xm0A5 PHE 58 HA -0.09 0.13 0.89 -0.75 4.62 4.80 1xm0A5 PHE 58 HB2 -0.56 0.39 0.18 -0.04 3.15 3.12 1xm0A5 PHE 58 HB3 -0.23 -0.25 0.08 -0.04 3.06 2.63 1xm0A5 PHE 58 HD2 0.01 0.04 -0.11 -0.04 7.28 7.18 1xm0A5 PHE 58 HE2 -0.00 -0.06 -0.11 -0.04 7.38 7.17 1xm0A5 PHE 58 HZ -0.03 -0.05 -0.05 -0.04 7.32 7.14 1xm0A5 ASP 59 H -0.82 -0.19 -0.01 -0.55 8.40 6.84 1xm0A5 ASP 59 HA -0.67 -0.06 0.40 -0.75 4.63 3.54 1xm0A5 ASP 59 HB2 -0.16 0.06 -0.06 -0.04 2.71 2.51 1xm0A5 ASP 59 HB3 -0.19 0.06 -0.02 -0.04 2.70 2.51 1xm0A5 SER 60 H -0.24 0.28 0.45 -0.55 8.46 8.41 1xm0A5 SER 60 HA -0.15 -0.05 0.42 -0.75 4.49 3.97 1xm0A5 SER 60 HB2 -0.07 0.02 -0.10 -0.04 3.95 3.76 1xm0A5 SER 60 HB3 -0.07 -0.03 0.10 -0.04 3.93 3.89 1xm0A5 GLN 61 H -0.04 0.06 0.17 -0.55 8.47 8.11 1xm0A5 GLN 61 HA 0.09 0.19 0.79 -0.75 4.36 4.67 1xm0A5 GLN 61 HB2 0.01 -0.04 0.09 -0.04 2.15 2.16 1xm0A5 GLN 61 HB3 0.01 0.03 0.01 -0.04 2.02 2.03 1xm0A5 GLN 61 HG2 0.28 0.06 -0.08 -0.04 2.40 2.62 1xm0A5 GLN 61 HG3 0.08 0.01 -0.04 -0.04 2.39 2.40 1xm0A5 GLN 61 HE21 0.07 0.01 -0.03 -0.04 6.97 6.97 1xm0A5 GLN 61 HE22 0.02 -0.03 -0.02 -0.04 7.69 7.62 1xm0A5 CYS 62 H -0.04 0.23 0.11 -0.55 8.50 8.26 1xm0A5 CYS 62 HA -0.02 0.12 0.54 -0.75 4.58 4.46 1xm0A5 CYS 62 HB2 -0.15 0.09 -0.17 -0.04 2.97 2.70 1xm0A5 CYS 62 HB3 -0.11 -0.20 0.13 -0.04 2.97 2.75 1xm0A5 GLY 63 H 0.06 0.13 0.14 -0.55 8.43 8.21 1xm0A5 GLY 63 HA2 -0.08 0.10 0.49 -0.51 4.01 4.00 1xm0A5 GLY 63 HA3 0.10 0.02 0.33 -0.51 4.01 3.94 1xm0A5 TRP 64 H 0.17 0.03 -0.05 -0.55 7.97 7.57 1xm0A5 TRP 64 HA 0.04 0.24 0.86 -0.75 4.62 5.01 1xm0A5 TRP 64 HB2 -0.21 -0.08 0.03 -0.04 3.23 2.93 1xm0A5 TRP 64 HB3 0.26 0.11 -0.11 -0.04 3.23 3.44 1xm0A5 TRP 64 HD1 0.32 0.03 0.01 -0.04 7.22 7.53 1xm0A5 TRP 64 HE1 0.09 0.02 0.02 -0.04 10.20 10.29 1xm0A5 TRP 64 HE3 0.07 -0.15 -0.08 -0.04 7.59 7.39 1xm0A5 TRP 64 HZ2 0.06 0.01 0.01 -0.04 7.44 7.49 1xm0A5 TRP 64 HZ3 0.07 -0.03 -0.01 -0.04 7.13 7.12 1xm0A5 TRP 64 HH2 0.06 -0.01 -0.00 -0.04 7.19 7.20 1xm0A5 PRO 65 HA -0.02 0.03 0.33 -0.51 4.44 4.26 1xm0A5 PRO 65 HB2 0.42 -0.02 -0.05 -0.04 2.28 2.59 1xm0A5 PRO 65 HB3 0.25 0.01 0.03 -0.04 2.02 2.27 1xm0A5 PRO 65 HG2 0.54 0.03 0.09 -0.04 2.03 2.65 1xm0A5 PRO 65 HG3 0.22 0.04 0.05 -0.04 2.03 2.29 1xm0A5 PRO 65 HD2 0.41 0.09 0.18 -0.04 3.68 4.32 1xm0A5 PRO 65 HD3 0.04 0.19 0.15 -0.04 3.65 3.98 1xm0A5 SER 66 H -0.55 0.22 0.04 -0.55 8.46 7.62 1xm0A5 SER 66 HA 0.07 0.05 0.38 -0.75 4.49 4.23 1xm0A5 SER 66 HB2 0.04 0.24 -0.03 -0.04 3.95 4.16 1xm0A5 SER 66 HB3 -0.22 0.02 -0.38 -0.04 3.93 3.32 1xm0A5 PHE 67 H 0.23 0.15 -0.84 -0.55 8.34 7.33 1xm0A5 PHE 67 HA 0.05 0.20 0.64 -0.75 4.62 4.76 1xm0A5 PHE 67 HB2 -0.30 0.09 0.02 -0.04 3.15 2.91 1xm0A5 PHE 67 HB3 -0.00 -0.13 -0.09 -0.04 3.06 2.79 1xm0A5 PHE 67 HD2 -0.19 -0.06 -0.30 -0.04 7.28 6.69 1xm0A5 PHE 67 HE2 -0.78 -0.01 -0.17 -0.04 7.38 6.38 1xm0A5 PHE 67 HZ -0.39 0.02 -0.10 -0.04 7.32 6.80 1xm0A5 THR 68 H 0.04 0.46 -0.28 -0.55 8.28 7.95 1xm0A5 THR 68 HA -0.03 -0.05 0.41 -0.75 4.39 3.97 1xm0A5 THR 68 HB -0.47 0.24 -0.42 -0.04 4.32 3.63 1xm0A5 THR 68 HG23 -0.20 0.03 -0.01 -0.04 1.22 1.01 1xm0A5 LYS 69 H -0.03 0.39 0.31 -0.55 8.42 8.54 1xm0A5 LYS 69 HA 0.06 0.09 0.49 -0.75 4.32 4.21 1xm0A5 LYS 69 HB2 0.16 -0.17 -0.33 -0.04 1.87 1.49 1xm0A5 LYS 69 HB3 0.09 0.09 0.29 -0.04 1.79 2.22 1xm0A5 LYS 69 HG2 0.10 0.23 0.49 -0.04 1.46 2.24 1xm0A5 LYS 69 HG3 0.16 -0.43 0.29 -0.04 1.46 1.43 1xm0A5 LYS 69 HD2 0.08 -0.23 0.01 -0.04 1.69 1.51 1xm0A5 LYS 69 HD3 0.08 0.12 0.24 -0.04 1.68 2.08 1xm0A5 LYS 69 HE2 0.05 0.23 0.24 -0.04 2.99 3.47 1xm0A5 LYS 69 HE3 0.06 -0.08 0.20 -0.04 2.99 3.12 1xm0A5 PRO 70 HA 0.06 0.10 0.78 -0.51 4.44 4.87 1xm0A5 PRO 70 HB2 0.03 0.05 0.24 -0.04 2.28 2.56 1xm0A5 PRO 70 HB3 0.04 -0.02 0.15 -0.04 2.02 2.15 1xm0A5 PRO 70 HG2 0.01 0.03 -0.01 -0.04 2.03 2.02 1xm0A5 PRO 70 HG3 0.04 0.18 0.13 -0.04 2.03 2.34 1xm0A5 PRO 70 HD2 0.04 0.01 0.09 -0.04 3.68 3.79 1xm0A5 PRO 70 HD3 0.06 0.19 0.31 -0.04 3.65 4.17 1xm0A5 ILE 71 H 0.10 0.03 -0.58 -0.55 8.25 7.25 1xm0A5 ILE 71 HA 0.04 0.19 0.66 -0.75 4.18 4.32 1xm0A5 ILE 71 HB 0.19 0.06 -0.04 -0.04 1.89 2.06 1xm0A5 ILE 71 HG12 -0.08 0.06 -0.20 -0.04 1.49 1.23 1xm0A5 ILE 71 HG13 0.07 -0.08 -0.14 -0.04 1.21 1.02 1xm0A5 ILE 71 HG23 0.15 -0.02 -0.06 -0.04 0.93 0.96 1xm0A5 ILE 71 HD13 0.16 -0.04 -0.32 -0.04 0.88 0.64 1xm0A5 GLU 72 H 0.11 0.11 -0.08 -0.55 8.60 8.20 1xm0A5 GLU 72 HA 0.16 -0.08 0.34 -0.75 4.29 3.96 1xm0A5 GLU 72 HB2 0.07 -0.03 0.04 -0.04 2.09 2.13 1xm0A5 GLU 72 HB3 0.14 0.18 0.35 -0.04 1.99 2.63 1xm0A5 GLU 72 HG2 0.09 0.16 -0.71 -0.04 2.34 1.84 1xm0A5 GLU 72 HG3 0.06 -0.04 -0.09 -0.04 2.34 2.23 1xm0A5 GLU 73 H 0.10 -0.01 0.15 -0.55 8.60 8.29 1xm0A5 GLU 73 HA 0.05 0.19 0.52 -0.75 4.29 4.29 1xm0A5 GLU 73 HB2 0.09 -0.11 -0.21 -0.04 2.09 1.81 1xm0A5 GLU 73 HB3 0.07 0.01 0.12 -0.04 1.99 2.15 1xm0A5 GLU 73 HG2 0.04 0.22 0.26 -0.04 2.34 2.82 1xm0A5 GLU 73 HG3 0.04 -0.03 -0.04 -0.04 2.34 2.27 1xm0A5 GLU 74 H 0.06 -0.09 0.18 -0.55 8.60 8.21 1xm0A5 GLU 74 HA 0.04 0.11 0.32 -0.75 4.29 4.00 1xm0A5 GLU 74 HB2 0.05 0.02 -0.50 -0.04 2.09 1.63 1xm0A5 GLU 74 HB3 0.05 -0.07 0.24 -0.04 1.99 2.17 1xm0A5 GLU 74 HG2 0.03 -0.00 0.25 -0.04 2.34 2.57 1xm0A5 GLU 74 HG3 0.03 0.12 0.19 -0.04 2.34 2.64 1xm0A5 VAL 75 H 0.03 0.09 0.14 -0.55 8.24 7.94 1xm0A5 VAL 75 HA 0.05 0.43 1.06 -0.75 4.13 4.91 1xm0A5 VAL 75 HB 0.04 -0.21 -0.10 -0.04 2.12 1.81 1xm0A5 VAL 75 HG13 -0.25 0.02 -0.25 -0.04 0.97 0.45 1xm0A5 VAL 75 HG23 0.18 0.04 -0.29 -0.04 0.95 0.84 1xm0A5 GLU 76 H 0.00 0.88 0.22 -0.55 8.60 9.16 1xm0A5 GLU 76 HA -0.03 0.09 0.78 -0.75 4.29 4.38 1xm0A5 GLU 76 HB2 0.00 -0.03 -0.13 -0.04 2.09 1.89 1xm0A5 GLU 76 HB3 0.00 0.04 -0.12 -0.04 1.99 1.88 1xm0A5 GLU 76 HG2 -0.00 0.00 -0.04 -0.04 2.34 2.26 1xm0A5 GLU 76 HG3 -0.01 0.13 0.08 -0.04 2.34 2.50 1xm0A5 GLU 77 H -0.03 0.07 0.15 -0.55 8.60 8.25 1xm0A5 GLU 77 HA -0.04 0.41 0.80 -0.75 4.29 4.69 1xm0A5 GLU 77 HB2 -0.03 0.01 0.04 -0.04 2.09 2.07 1xm0A5 GLU 77 HB3 -0.05 -0.02 0.00 -0.04 1.99 1.88 1xm0A5 GLU 77 HG2 -0.03 -0.04 0.09 -0.04 2.34 2.32 1xm0A5 GLU 77 HG3 -0.02 0.00 -0.01 -0.04 2.34 2.27 1xm0A5 LYS 78 H -0.01 0.27 0.31 -0.55 8.42 8.44 1xm0A5 LYS 78 HA -0.01 0.17 0.97 -0.75 4.32 4.70 1xm0A5 LYS 78 HB2 0.00 0.13 -0.14 -0.04 1.87 1.82 1xm0A5 LYS 78 HB3 0.00 0.03 -0.03 -0.04 1.79 1.74 1xm0A5 LYS 78 HG2 -0.00 -0.07 0.13 -0.04 1.46 1.48 1xm0A5 LYS 78 HG3 0.00 0.02 -0.13 -0.04 1.46 1.31 1xm0A5 LYS 78 HD2 0.01 0.02 -0.03 -0.04 1.69 1.64 1xm0A5 LYS 78 HD3 0.00 0.06 -0.00 -0.04 1.68 1.69 1xm0A5 LYS 78 HE2 -0.00 0.04 0.06 -0.04 2.99 3.04 1xm0A5 LYS 78 HE3 0.00 -0.06 0.06 -0.04 2.99 2.95 1xm0A5 LEU 79 H -0.00 0.15 0.17 -0.55 8.37 8.14 1xm0A5 LEU 79 HA -0.01 0.13 0.83 -0.75 4.35 4.55 1xm0A5 LEU 79 HB2 -0.01 -0.02 0.10 -0.04 1.64 1.67 1xm0A5 LEU 79 HB3 -0.01 -0.01 0.05 -0.04 1.64 1.64 1xm0A5 LEU 79 HG -0.01 0.00 0.01 -0.04 1.64 1.60 1xm0A5 LEU 79 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.84 1xm0A5 LEU 79 HD23 -0.00 -0.04 -0.17 -0.04 0.89 0.64 1xm0A5 ASP 80 H -0.00 0.19 0.26 -0.55 8.40 8.30 1xm0A5 ASP 80 HA -0.00 0.12 1.00 -0.75 4.63 4.99 1xm0A5 ASP 80 HB2 0.00 0.29 0.22 -0.04 2.71 3.19 1xm0A5 ASP 80 HB3 0.01 -0.17 0.37 -0.04 2.70 2.86 1xm0A5 THR 81 H -0.01 0.14 0.18 -0.55 8.28 8.04 1xm0A5 THR 81 HA 0.01 0.07 0.33 -0.75 4.39 4.05 1xm0A5 THR 81 HB 0.02 -0.05 0.03 -0.04 4.32 4.28 1xm0A5 THR 81 HG23 0.01 0.01 0.09 -0.04 1.22 1.29 1xm0A5 SER 82 H 0.04 0.11 0.10 -0.55 8.46 8.17 1xm0A5 SER 82 HA 0.04 0.19 0.54 -0.75 4.49 4.50 1xm0A5 SER 82 HB2 0.03 -0.03 0.13 -0.04 3.95 4.03 1xm0A5 SER 82 HB3 0.04 -0.03 0.13 -0.04 3.93 4.03 1xm0A5 HIS 83 H 0.14 0.18 -1.18 -0.55 8.41 7.00 1xm0A5 HIS 83 HA 0.01 0.06 0.31 -0.75 4.63 4.25 1xm0A5 HIS 83 HB2 0.00 -0.01 0.01 -0.04 3.26 3.22 1xm0A5 HIS 83 HB3 0.00 0.02 0.02 -0.04 3.20 3.21 1xm0A5 HIS 83 HD2 -0.00 0.05 0.07 -0.04 6.97 7.04 1xm0A5 HIS 83 HE1 -0.00 0.01 0.03 -0.04 7.75 7.75 1xm0A5 GLY 84 H -0.62 0.11 0.12 -0.55 8.43 7.49 1xm0A5 GLY 84 HA2 -0.10 0.06 0.35 -0.51 4.01 3.81 1xm0A5 GLY 84 HA3 -0.14 -0.01 0.34 -0.51 4.01 3.69 1xm0A5 MET 85 H 0.07 0.02 -0.67 -0.55 8.47 7.34 1xm0A5 MET 85 HA 0.07 0.14 0.71 -0.75 4.52 4.69 1xm0A5 MET 85 HB2 0.04 -0.08 -0.25 -0.04 2.15 1.82 1xm0A5 MET 85 HB3 0.05 -0.01 -0.15 -0.04 2.03 1.88 1xm0A5 MET 85 HG2 0.07 -0.04 -0.06 -0.04 2.63 2.56 1xm0A5 MET 85 HG3 0.16 0.02 0.01 -0.04 2.56 2.72 1xm0A5 MET 85 HE3 -0.03 -0.02 -0.01 -0.04 2.10 2.00 1xm0A5 ILE 86 H 0.09 0.16 0.09 -0.55 8.25 8.03 1xm0A5 ILE 86 HA 0.03 0.22 0.92 -0.75 4.18 4.59 1xm0A5 ILE 86 HB 0.02 -0.06 0.12 -0.04 1.89 1.93 1xm0A5 ILE 86 HG12 0.06 -0.05 0.03 -0.04 1.49 1.48 1xm0A5 ILE 86 HG13 0.03 -0.03 0.00 -0.04 1.21 1.17 1xm0A5 ILE 86 HG23 0.01 0.04 0.06 -0.04 0.93 0.99 1xm0A5 ILE 86 HD13 0.05 0.11 -0.24 -0.04 0.88 0.76 1xm0A5 ARG 87 H -0.00 0.24 0.22 -0.55 8.46 8.37 1xm0A5 ARG 87 HA -0.02 0.14 0.73 -0.75 4.34 4.43 1xm0A5 ARG 87 HB2 -0.14 0.01 -0.15 -0.04 1.90 1.59 1xm0A5 ARG 87 HB3 -0.33 -0.00 0.05 -0.04 1.80 1.48 1xm0A5 ARG 87 HG2 -0.06 0.11 0.05 -0.04 1.67 1.73 1xm0A5 ARG 87 HG3 -0.03 -0.11 -0.70 -0.04 1.67 0.79 1xm0A5 ARG 87 HD2 -1.41 0.01 -0.06 -0.04 3.22 1.73 1xm0A5 ARG 87 HD3 -0.22 -0.00 -0.04 -0.04 3.22 2.92 1xm0A5 THR 88 H 0.14 0.16 0.21 -0.55 8.28 8.23 1xm0A5 THR 88 HA 0.01 0.26 0.83 -0.75 4.39 4.74 1xm0A5 THR 88 HB 0.01 -0.02 0.07 -0.04 4.32 4.34 1xm0A5 THR 88 HG23 -0.05 -0.00 0.05 -0.04 1.22 1.17 1xm0A5 GLU 89 H 0.02 0.39 0.33 -0.55 8.60 8.78 1xm0A5 GLU 89 HA 0.05 0.47 0.81 -0.75 4.29 4.87 1xm0A5 GLU 89 HB2 0.01 -0.10 0.04 -0.04 2.09 2.00 1xm0A5 GLU 89 HB3 0.01 -0.03 -0.08 -0.04 1.99 1.84 1xm0A5 GLU 89 HG2 0.03 0.42 0.19 -0.04 2.34 2.94 1xm0A5 GLU 89 HG3 0.02 -0.12 -0.02 -0.04 2.34 2.17 1xm0A5 VAL 90 H 0.01 1.19 -0.03 -0.55 8.24 8.85 1xm0A5 VAL 90 HA -0.08 0.40 0.82 -0.75 4.13 4.52 1xm0A5 VAL 90 HB -0.11 -0.19 -0.45 -0.04 2.12 1.33 1xm0A5 VAL 90 HG13 -0.45 -0.04 -0.38 -0.04 0.97 0.07 1xm0A5 VAL 90 HG23 -0.28 0.01 -0.35 -0.04 0.95 0.28 1xm0A5 ARG 91 H -0.02 0.59 0.15 -0.55 8.46 8.63 1xm0A5 ARG 91 HA 0.13 0.39 0.75 -0.75 4.34 4.87 1xm0A5 ARG 91 HB2 0.02 -0.09 -0.09 -0.04 1.90 1.70 1xm0A5 ARG 91 HB3 0.05 0.01 0.05 -0.04 1.80 1.87 1xm0A5 ARG 91 HG2 0.04 0.04 0.10 -0.04 1.67 1.81 1xm0A5 ARG 91 HG3 0.04 0.02 -0.43 -0.04 1.67 1.25 1xm0A5 ARG 91 HD2 0.02 -0.02 -0.10 -0.04 3.22 3.07 1xm0A5 ARG 91 HD3 0.01 -0.01 -0.29 -0.04 3.22 2.89 1xm0A5 SER 92 H 0.11 0.08 0.21 -0.55 8.46 8.32 1xm0A5 SER 92 HA 0.09 0.37 0.95 -0.75 4.49 5.15 1xm0A5 SER 92 HB2 0.04 -0.12 0.19 -0.04 3.95 4.02 1xm0A5 SER 92 HB3 0.08 0.01 0.10 -0.04 3.93 4.08 1xm0A5 ARG 93 H 0.04 0.31 0.21 -0.55 8.46 8.47 1xm0A5 ARG 93 HA 0.02 0.11 0.36 -0.75 4.34 4.08 1xm0A5 ARG 93 HB2 0.03 -0.02 0.17 -0.04 1.90 2.03 1xm0A5 ARG 93 HB3 0.02 -0.00 0.09 -0.04 1.80 1.86 1xm0A5 ARG 93 HG2 0.02 0.02 -0.06 -0.04 1.67 1.61 1xm0A5 ARG 93 HG3 0.02 0.01 -0.03 -0.04 1.67 1.62 1xm0A5 ARG 93 HD2 0.02 -0.04 -0.06 -0.04 3.22 3.10 1xm0A5 ARG 93 HD3 0.02 0.03 0.03 -0.04 3.22 3.26 1xm0A5 THR 94 H 0.02 0.07 0.04 -0.55 8.28 7.85 1xm0A5 THR 94 HA 0.02 0.05 0.35 -0.75 4.39 4.05 1xm0A5 THR 94 HB 0.02 0.04 0.04 -0.04 4.32 4.37 1xm0A5 THR 94 HG23 0.01 -0.00 0.08 -0.04 1.22 1.27 1xm0A5 ALA 95 H 0.03 0.07 -0.75 -0.55 8.40 7.20 1xm0A5 ALA 95 HA 0.03 0.15 0.26 -0.75 4.34 4.03 1xm0A5 ALA 95 HB3 0.03 -0.02 -0.05 -0.04 1.41 1.33 1xm0A5 ASP 96 H 0.03 0.19 0.11 -0.55 8.40 8.18 1xm0A5 ASP 96 HA 0.04 0.14 0.46 -0.75 4.63 4.51 1xm0A5 ASP 96 HB2 0.03 0.09 0.09 -0.04 2.71 2.87 1xm0A5 ASP 96 HB3 0.03 -0.00 0.08 -0.04 2.70 2.76 1xm0A5 SER 97 H 0.02 -0.05 -0.77 -0.55 8.46 7.12 1xm0A5 SER 97 HA -0.02 0.05 0.31 -0.75 4.49 4.07 1xm0A5 SER 97 HB2 0.00 -0.18 0.07 -0.04 3.95 3.80 1xm0A5 SER 97 HB3 -0.03 0.12 0.04 -0.04 3.93 4.02 1xm0A5 HIS 98 H 0.11 -0.09 -0.12 -0.55 8.41 7.76 1xm0A5 HIS 98 HA 0.05 -0.04 0.51 -0.75 4.63 4.39 1xm0A5 HIS 98 HB2 0.05 -0.09 -0.03 -0.04 3.26 3.15 1xm0A5 HIS 98 HB3 0.05 0.10 -0.42 -0.04 3.20 2.89 1xm0A5 HIS 98 HD2 0.09 -0.12 0.18 -0.04 6.97 7.07 1xm0A5 HIS 98 HE1 0.48 -0.02 -0.13 -0.04 7.75 8.05 1xm0A5 LEU 99 H 0.26 -0.21 0.35 -0.55 8.37 8.22 1xm0A5 LEU 99 HA 0.06 0.19 0.93 -0.75 4.35 4.77 1xm0A5 LEU 99 HB2 0.08 -0.12 0.09 -0.04 1.64 1.64 1xm0A5 LEU 99 HB3 0.05 -0.04 0.08 -0.04 1.64 1.69 1xm0A5 LEU 99 HG 0.03 -0.12 -0.04 -0.04 1.64 1.47 1xm0A5 LEU 99 HD13 0.04 0.09 -0.20 -0.04 0.93 0.82 1xm0A5 LEU 99 HD23 0.06 -0.08 0.07 -0.04 0.89 0.90 1xm0A5 GLY 100 H 0.07 -0.29 0.24 -0.55 8.43 7.90 1xm0A5 GLY 100 HA2 0.04 0.12 0.42 -0.51 4.01 4.07 1xm0A5 GLY 100 HA3 -0.15 -0.03 0.18 -0.51 4.01 3.50 1xm0A5 HIS 101 H 0.14 0.29 0.19 -0.55 8.41 8.48 1xm0A5 HIS 101 HA 0.06 0.55 1.02 -0.75 4.63 5.50 1xm0A5 HIS 101 HB2 0.12 0.03 -0.01 -0.04 3.26 3.36 1xm0A5 HIS 101 HB3 0.15 -0.08 0.21 -0.04 3.20 3.44 1xm0A5 HIS 101 HD2 0.27 -0.04 0.03 -0.04 6.97 7.18 1xm0A5 HIS 101 HE1 0.14 -0.03 0.04 -0.04 7.75 7.85 1xm0A5 VAL 102 H 0.14 0.48 0.21 -0.55 8.24 8.52 1xm0A5 VAL 102 HA 0.18 0.11 1.11 -0.75 4.13 4.77 1xm0A5 VAL 102 HB -0.22 -0.04 -0.22 -0.04 2.12 1.60 1xm0A5 VAL 102 HG13 -0.07 0.03 -0.16 -0.04 0.97 0.73 1xm0A5 VAL 102 HG23 0.00 -0.02 -0.27 -0.04 0.95 0.62 1xm0A5 PHE 103 H 0.25 0.65 0.23 -0.55 8.34 8.92 1xm0A5 PHE 103 HA -0.05 0.09 0.98 -0.75 4.62 4.89 1xm0A5 PHE 103 HB2 -0.08 0.05 0.02 -0.04 3.15 3.09 1xm0A5 PHE 103 HB3 -0.01 -0.00 -0.02 -0.04 3.06 2.99 1xm0A5 PHE 103 HD2 -0.08 0.07 -0.14 -0.04 7.28 7.09 1xm0A5 PHE 103 HE2 -0.07 -0.02 -0.00 -0.04 7.38 7.24 1xm0A5 PHE 103 HZ -0.30 -0.04 0.01 -0.04 7.32 6.96 1xm0A5 ASN 104 H -0.21 0.12 0.15 -0.55 8.53 8.04 1xm0A5 ASN 104 HA 0.08 0.19 0.71 -0.75 4.76 4.98 1xm0A5 ASN 104 HB2 -0.09 -0.02 0.11 -0.04 2.88 2.83 1xm0A5 ASN 104 HB3 -0.01 0.03 -0.00 -0.04 2.79 2.76 1xm0A5 ASN 104 HD21 -0.08 -0.00 -0.07 -0.04 7.03 6.83 1xm0A5 ASN 104 HD22 -0.04 0.01 -0.11 -0.04 7.74 7.56 1xm0A5 ASP 105 H 0.06 0.12 0.12 -0.55 8.40 8.15 1xm0A5 ASP 105 HA 0.05 0.04 0.46 -0.75 4.63 4.43 1xm0A5 ASP 105 HB2 0.03 0.02 -0.36 -0.04 2.71 2.36 1xm0A5 ASP 105 HB3 0.06 0.01 0.20 -0.04 2.70 2.92 1xm0A5 GLY 106 H 0.15 0.23 0.29 -0.55 8.43 8.55 1xm0A5 GLY 106 HA2 0.13 -0.03 0.33 -0.51 4.01 3.93 1xm0A5 GLY 106 HA3 0.10 0.04 0.18 -0.51 4.01 3.82 1xm0A5 PRO 107 HA 0.02 0.16 0.52 -0.51 4.44 4.63 1xm0A5 PRO 107 HB2 0.00 0.01 0.15 -0.04 2.28 2.40 1xm0A5 PRO 107 HB3 0.02 -0.03 0.07 -0.04 2.02 2.04 1xm0A5 PRO 107 HG2 -0.02 0.08 -0.09 -0.04 2.03 1.96 1xm0A5 PRO 107 HG3 -0.00 -0.02 0.05 -0.04 2.03 2.01 1xm0A5 PRO 107 HD2 -0.02 0.13 0.05 -0.04 3.68 3.80 1xm0A5 PRO 107 HD3 0.02 0.03 0.15 -0.04 3.65 3.80 1xm0A5 GLY 108 H 0.02 0.06 -0.62 -0.55 8.43 7.33 1xm0A5 GLY 108 HA2 -0.02 0.08 0.48 -0.51 4.01 4.04 1xm0A5 GLY 108 HA3 -0.00 -0.01 0.19 -0.51 4.01 3.68 1xm0A5 PRO 109 HA 0.01 0.07 0.36 -0.51 4.44 4.38 1xm0A5 PRO 109 HB2 0.03 0.05 0.09 -0.04 2.28 2.40 1xm0A5 PRO 109 HB3 0.02 0.04 0.13 -0.04 2.02 2.16 1xm0A5 PRO 109 HG2 0.02 -0.11 0.14 -0.04 2.03 2.04 1xm0A5 PRO 109 HG3 0.01 0.06 0.09 -0.04 2.03 2.15 1xm0A5 PRO 109 HD2 -0.01 0.13 0.18 -0.04 3.68 3.94 1xm0A5 PRO 109 HD3 -0.02 0.12 0.16 -0.04 3.65 3.87 1xm0A5 ASN 110 H 0.03 0.03 -0.02 -0.55 8.53 8.02 1xm0A5 ASN 110 HA 0.03 0.15 0.64 -0.75 4.76 4.83 1xm0A5 ASN 110 HB2 0.05 -0.01 -0.01 -0.04 2.88 2.87 1xm0A5 ASN 110 HB3 0.04 0.06 0.08 -0.04 2.79 2.93 1xm0A5 ASN 110 HD21 0.05 -0.37 0.05 -0.04 7.03 6.73 1xm0A5 ASN 110 HD22 0.04 0.06 -0.01 -0.04 7.74 7.79 1xm0A5 GLY 111 H 0.05 -0.02 -0.03 -0.55 8.43 7.88 1xm0A5 GLY 111 HA2 0.06 0.30 0.21 -0.51 4.01 4.07 1xm0A5 GLY 111 HA3 0.06 0.15 0.86 -0.51 4.01 4.57 1xm0A5 LEU 112 H 0.08 0.14 0.15 -0.55 8.37 8.20 1xm0A5 LEU 112 HA 0.20 0.18 0.89 -0.75 4.35 4.87 1xm0A5 LEU 112 HB2 0.13 0.35 0.42 -0.04 1.64 2.50 1xm0A5 LEU 112 HB3 0.32 -0.13 0.05 -0.04 1.64 1.83 1xm0A5 LEU 112 HG 0.15 -0.06 -0.09 -0.04 1.64 1.60 1xm0A5 LEU 112 HD13 0.12 -0.05 -0.06 -0.04 0.93 0.90 1xm0A5 LEU 112 HD23 0.30 -0.02 -0.01 -0.04 0.89 1.13 1xm0A5 ARG 113 H 0.22 0.51 0.13 -0.55 8.46 8.77 1xm0A5 ARG 113 HA -0.17 -0.00 0.25 -0.75 4.34 3.67 1xm0A5 ARG 113 HB2 -0.02 -0.18 -0.67 -0.04 1.90 0.99 1xm0A5 ARG 113 HB3 -0.01 0.10 -0.30 -0.04 1.80 1.56 1xm0A5 ARG 113 HG2 0.11 0.19 -0.34 -0.04 1.67 1.60 1xm0A5 ARG 113 HG3 0.12 -0.08 -0.09 -0.04 1.67 1.57 1xm0A5 ARG 113 HD2 0.04 -0.06 -0.23 -0.04 3.22 2.93 1xm0A5 ARG 113 HD3 -0.04 0.09 -0.18 -0.04 3.22 3.05 1xm0A5 TYR 114 H -0.48 0.49 -0.28 -0.55 8.29 7.46 1xm0A5 TYR 114 HA -0.00 0.25 1.33 -0.75 4.56 5.38 1xm0A5 TYR 114 HB2 -0.04 -0.05 -0.13 -0.04 3.06 2.79 1xm0A5 TYR 114 HB3 -0.00 0.01 -0.21 -0.04 2.98 2.74 1xm0A5 TYR 114 HD2 0.20 -0.04 -0.36 -0.04 7.15 6.91 1xm0A5 TYR 114 HE2 0.22 -0.01 -0.13 -0.04 6.85 6.89 1xm0A5 CYS 115 H 0.14 0.78 0.36 -0.55 8.50 9.23 1xm0A5 CYS 115 HA 0.10 0.01 0.62 -0.75 4.58 4.55 1xm0A5 CYS 115 HB2 0.40 0.05 -0.35 -0.04 2.97 3.03 1xm0A5 CYS 115 HB3 0.28 0.02 0.15 -0.04 2.97 3.37 1xm0A5 ILE 116 H -0.35 0.22 0.21 -0.55 8.25 7.77 1xm0A5 ILE 116 HA 0.01 0.13 0.85 -0.75 4.18 4.41 1xm0A5 ILE 116 HB -0.21 -0.01 -0.08 -0.04 1.89 1.56 1xm0A5 ILE 116 HG12 -0.21 0.20 -0.26 -0.04 1.49 1.18 1xm0A5 ILE 116 HG13 0.61 -0.01 -0.14 -0.04 1.21 1.62 1xm0A5 ILE 116 HG23 0.22 0.05 -0.10 -0.04 0.93 1.07 1xm0A5 ILE 116 HD13 -0.03 0.00 -0.29 -0.04 0.88 0.52 1xm0A5 ASN 117 H 0.01 0.13 0.10 -0.55 8.53 8.23 1xm0A5 ASN 117 HA -0.27 0.18 0.81 -0.75 4.76 4.72 1xm0A5 ASN 117 HB2 0.03 -0.03 0.01 -0.04 2.88 2.85 1xm0A5 ASN 117 HB3 0.00 -0.03 0.10 -0.04 2.79 2.82 1xm0A5 ASN 117 HD21 0.12 0.11 -0.08 -0.04 7.03 7.13 1xm0A5 ASN 117 HD22 0.08 -0.02 -0.02 -0.04 7.74 7.74 1xm0A5 SER 118 H -0.14 0.12 0.33 -0.55 8.46 8.22 1xm0A5 SER 118 HA 0.03 0.08 0.43 -0.75 4.49 4.28 1xm0A5 SER 118 HB2 0.02 0.05 0.09 -0.04 3.95 4.07 1xm0A5 SER 118 HB3 0.31 0.02 -0.07 -0.04 3.93 4.16 1xm0A5 ALA 119 H 0.05 0.09 -0.10 -0.55 8.40 7.89 1xm0A5 ALA 119 HA 0.16 0.14 0.50 -0.75 4.34 4.38 1xm0A5 ALA 119 HB3 0.05 0.01 0.09 -0.04 1.41 1.52 1xm0A5 ALA 120 H 0.05 0.23 -0.90 -0.55 8.40 7.24 1xm0A5 ALA 120 HA 0.03 0.20 0.85 -0.75 4.34 4.68 1xm0A5 ALA 120 HB3 0.07 -0.05 0.07 -0.04 1.41 1.47 1xm0A5 LEU 121 H 0.07 0.28 -0.09 -0.55 8.37 8.08 1xm0A5 LEU 121 HA 0.04 0.09 0.86 -0.75 4.35 4.58 1xm0A5 LEU 121 HB2 0.16 0.03 0.03 -0.04 1.64 1.82 1xm0A5 LEU 121 HB3 0.01 0.06 -0.22 -0.04 1.64 1.45 1xm0A5 LEU 121 HG 0.09 -0.07 -0.32 -0.04 1.64 1.30 1xm0A5 LEU 121 HD13 -0.60 -0.04 -0.23 -0.04 0.93 0.02 1xm0A5 LEU 121 HD23 -0.38 0.04 -0.26 -0.04 0.89 0.25 1xm0A5 ARG 122 H 0.12 0.47 0.25 -0.55 8.46 8.75 1xm0A5 ARG 122 HA 0.14 0.22 0.98 -0.75 4.34 4.92 1xm0A5 ARG 122 HB2 0.02 -0.11 -0.08 -0.04 1.90 1.68 1xm0A5 ARG 122 HB3 -0.02 0.09 -0.09 -0.04 1.80 1.74 1xm0A5 ARG 122 HG2 0.04 0.19 0.00 -0.04 1.67 1.86 1xm0A5 ARG 122 HG3 0.01 -0.06 -0.09 -0.04 1.67 1.48 1xm0A5 ARG 122 HD2 -0.08 0.03 -0.06 -0.04 3.22 3.07 1xm0A5 ARG 122 HD3 -0.12 -0.01 0.08 -0.04 3.22 3.13 1xm0A5 PHE 123 H 0.13 0.22 0.16 -0.55 8.34 8.29 1xm0A5 PHE 123 HA -0.22 0.29 1.07 -0.75 4.62 5.01 1xm0A5 PHE 123 HB2 -1.51 -0.03 -0.04 -0.04 3.15 1.52 1xm0A5 PHE 123 HB3 -0.39 0.01 0.06 -0.04 3.06 2.70 1xm0A5 PHE 123 HD2 -0.42 0.01 -0.18 -0.04 7.28 6.64 1xm0A5 PHE 123 HE2 -0.18 0.01 -0.28 -0.04 7.38 6.89 1xm0A5 PHE 123 HZ -0.13 -0.02 -0.09 -0.04 7.32 7.05 1xm0A5 VAL 124 H -0.75 0.69 0.28 -0.55 8.24 7.91 1xm0A5 VAL 124 HA -0.77 0.18 0.76 -0.75 4.13 3.56 1xm0A5 VAL 124 HB -0.29 0.11 -0.14 -0.04 2.12 1.76 1xm0A5 VAL 124 HG13 -0.25 -0.02 -0.03 -0.04 0.97 0.64 1xm0A5 VAL 124 HG23 -0.26 0.01 -0.12 -0.04 0.95 0.54 1xm0A5 PRO 125 HA -0.27 0.15 0.44 -0.51 4.44 4.24 1xm0A5 PRO 125 HB2 -0.12 -0.18 0.10 -0.04 2.28 2.04 1xm0A5 PRO 125 HB3 -0.06 0.13 0.17 -0.04 2.02 2.21 1xm0A5 PRO 125 HG2 -0.18 -0.05 0.11 -0.04 2.03 1.86 1xm0A5 PRO 125 HG3 -0.12 0.15 0.09 -0.04 2.03 2.12 1xm0A5 PRO 125 HD2 -0.40 0.19 0.22 -0.04 3.68 3.65 1xm0A5 PRO 125 HD3 -0.53 0.20 0.11 -0.04 3.65 3.40 1xm0A5 LYS 126 H -0.11 0.52 0.45 -0.55 8.42 8.72 1xm0A5 LYS 126 HA -0.13 0.04 0.54 -0.75 4.32 4.01 1xm0A5 LYS 126 HB2 -0.10 0.06 0.07 -0.04 1.87 1.86 1xm0A5 LYS 126 HB3 -0.07 -0.08 0.20 -0.04 1.79 1.80 1xm0A5 LYS 126 HG2 -0.12 0.05 -0.06 -0.04 1.46 1.28 1xm0A5 LYS 126 HG3 -0.10 -0.16 0.23 -0.04 1.46 1.39 1xm0A5 LYS 126 HD2 -0.09 -0.01 -0.04 -0.04 1.69 1.51 1xm0A5 LYS 126 HD3 -0.12 0.02 -0.07 -0.04 1.68 1.47 1xm0A5 LYS 126 HE2 -0.36 0.00 0.02 -0.04 2.99 2.61 1xm0A5 LYS 126 HE3 -0.30 -0.02 0.01 -0.04 2.99 2.64 1xm0A5 HIS 127 H -0.04 0.11 -0.13 -0.55 8.41 7.80 1xm0A5 HIS 127 HA -0.20 0.21 0.71 -0.75 4.63 4.59 1xm0A5 HIS 127 HB2 -0.14 -0.02 0.07 -0.04 3.26 3.13 1xm0A5 HIS 127 HB3 -0.12 0.04 -0.00 -0.04 3.20 3.07 1xm0A5 HIS 127 HD2 -0.10 -0.02 0.02 -0.04 6.97 6.82 1xm0A5 HIS 127 HE1 -0.05 0.03 0.01 -0.04 7.75 7.69 1xm0A5 LYS 128 H -0.11 0.01 -0.24 -0.55 8.42 7.53 1xm0A5 LYS 128 HA -0.10 0.25 0.78 -0.75 4.32 4.49 1xm0A5 LYS 128 HB2 -0.09 -0.11 0.07 -0.04 1.87 1.70 1xm0A5 LYS 128 HB3 -0.13 0.08 -0.06 -0.04 1.79 1.64 1xm0A5 LYS 128 HG2 -0.07 0.05 0.02 -0.04 1.46 1.43 1xm0A5 LYS 128 HG3 -0.03 0.04 -0.01 -0.04 1.46 1.42 1xm0A5 LYS 128 HD2 -0.07 0.02 0.01 -0.04 1.69 1.61 1xm0A5 LYS 128 HD3 -0.04 0.04 -0.01 -0.04 1.68 1.64 1xm0A5 LYS 128 HE2 -0.02 -0.12 -0.08 -0.04 2.99 2.73 1xm0A5 LYS 128 HE3 -0.05 -0.01 0.00 -0.04 2.99 2.89 1xm0A5 LEU 129 H -0.20 0.53 -0.02 -0.55 8.37 8.13 1xm0A5 LEU 129 HA -0.17 0.17 0.43 -0.75 4.35 4.02 1xm0A5 LEU 129 HB2 -0.16 -0.01 -0.06 -0.04 1.64 1.36 1xm0A5 LEU 129 HB3 -0.25 0.06 -0.16 -0.04 1.64 1.24 1xm0A5 LEU 129 HG -0.20 -0.05 0.27 -0.04 1.64 1.62 1xm0A5 LEU 129 HD13 -0.08 -0.02 -0.16 -0.04 0.93 0.62 1xm0A5 LEU 129 HD23 -0.15 -0.02 -0.17 -0.04 0.89 0.51 1xm0A5 LYS 130 H -0.33 0.31 -0.18 -0.55 8.42 7.66 1xm0A5 LYS 130 HA -0.34 -0.13 0.34 -0.75 4.32 3.44 1xm0A5 LYS 130 HB2 -3.29 0.06 -0.02 -0.04 1.87 -1.41 1xm0A5 LYS 130 HB3 -1.08 0.01 0.16 -0.04 1.79 0.83 1xm0A5 LYS 130 HG2 -0.59 0.10 0.21 -0.04 1.46 1.14 1xm0A5 LYS 130 HG3 -0.49 -0.26 -0.25 -0.04 1.46 0.41 1xm0A5 LYS 130 HD2 -0.48 0.01 -0.11 -0.04 1.69 1.06 1xm0A5 LYS 130 HD3 -0.75 -0.02 -0.19 -0.04 1.68 0.67 1xm0A5 LYS 130 HE2 -1.09 0.11 0.17 -0.04 2.99 2.13 1xm0A5 LYS 130 HE3 -0.57 -0.01 0.01 -0.04 2.99 2.38 1xm0A5 GLU 131 H -0.30 0.17 -0.65 -0.55 8.60 7.27 1xm0A5 GLU 131 HA -0.08 0.12 0.46 -0.75 4.29 4.04 1xm0A5 GLU 131 HB2 -0.18 0.03 0.04 -0.04 2.09 1.93 1xm0A5 GLU 131 HB3 -0.09 0.07 -0.04 -0.04 1.99 1.89 1xm0A5 GLU 131 HG2 -0.05 0.01 0.07 -0.04 2.34 2.33 1xm0A5 GLU 131 HG3 -0.08 -0.02 0.01 -0.04 2.34 2.21 1xm0A5 GLU 132 H -0.13 0.02 -1.06 -0.55 8.60 6.88 1xm0A5 GLU 132 HA -0.04 0.15 0.84 -0.75 4.29 4.48 1xm0A5 GLU 132 HB2 -0.11 -0.02 0.26 -0.04 2.09 2.18 1xm0A5 GLU 132 HB3 -0.08 -0.08 0.08 -0.04 1.99 1.87 1xm0A5 GLU 132 HG2 -0.06 -0.04 0.06 -0.04 2.34 2.26 1xm0A5 GLU 132 HG3 -0.07 0.03 -0.06 -0.04 2.34 2.20 1xm0A5 GLY 133 H 0.06 0.09 -0.10 -0.55 8.43 7.93 1xm0A5 GLY 133 HA2 0.04 0.11 0.45 -0.51 4.01 4.10 1xm0A5 GLY 133 HA3 0.00 0.10 0.38 -0.51 4.01 3.98 1xm0A5 TYR 134 H 0.16 0.22 0.01 -0.55 8.29 8.13 1xm0A5 TYR 134 HA 0.09 -0.12 0.34 -0.75 4.56 4.12 1xm0A5 TYR 134 HB2 0.05 -0.18 0.22 -0.04 3.06 3.11 1xm0A5 TYR 134 HB3 -0.02 0.01 0.11 -0.04 2.98 3.03 1xm0A5 TYR 134 HD2 -0.02 -0.05 -0.17 -0.04 7.15 6.86 1xm0A5 TYR 134 HE2 -0.05 0.08 -0.11 -0.04 6.85 6.72 1xm0A5 GLU 135 H 0.07 2.19 1.14 -0.55 8.60 11.46 1xm0A5 GLU 135 HA -0.47 0.05 0.38 -0.75 4.29 3.49 1xm0A5 GLU 135 HB2 -0.06 -0.02 0.12 -0.04 2.09 2.08 1xm0A5 GLU 135 HB3 -0.00 0.06 0.16 -0.04 1.99 2.17 1xm0A5 GLU 135 HG2 0.01 0.23 0.22 -0.04 2.34 2.75 1xm0A5 GLU 135 HG3 -0.03 -0.06 -0.14 -0.04 2.34 2.07 1xm0A5 SER 136 H 0.02 -0.09 -0.41 -0.55 8.46 7.43 1xm0A5 SER 136 HA -0.02 0.27 0.92 -0.75 4.49 4.90 1xm0A5 SER 136 HB2 0.07 -0.03 -0.01 -0.04 3.95 3.94 1xm0A5 SER 136 HB3 0.06 0.03 -0.13 -0.04 3.93 3.85 1xm0A5 TYR 137 H 0.25 -0.01 -0.00 -0.55 8.29 7.97 1xm0A5 TYR 137 HA 0.06 0.16 0.38 -0.75 4.56 4.41 1xm0A5 TYR 137 HB2 0.06 -0.06 0.13 -0.04 3.06 3.14 1xm0A5 TYR 137 HB3 0.07 0.01 -0.08 -0.04 2.98 2.94 1xm0A5 TYR 137 HD2 0.03 -0.04 -0.09 -0.04 7.15 7.01 1xm0A5 TYR 137 HE2 0.00 -0.01 -0.15 -0.04 6.85 6.66 1xm0A5 LEU 138 H 0.22 0.17 -0.02 -0.55 8.37 8.20 1xm0A5 LEU 138 HA 0.14 0.02 0.41 -0.75 4.35 4.17 1xm0A5 LEU 138 HB2 0.46 0.12 0.13 -0.04 1.64 2.31 1xm0A5 LEU 138 HB3 0.14 0.06 0.03 -0.04 1.64 1.83 1xm0A5 LEU 138 HG 0.06 -0.00 0.08 -0.04 1.64 1.74 1xm0A5 LEU 138 HD13 0.14 -0.05 -0.06 -0.04 0.93 0.91 1xm0A5 LEU 138 HD23 0.14 -0.01 0.11 -0.04 0.89 1.09 1xm0A5 HIS 139 H 0.16 0.13 -0.67 -0.55 8.41 7.48 1xm0A5 HIS 139 HA 0.19 0.04 0.38 -0.75 4.63 4.48 1xm0A5 HIS 139 HB2 -0.02 0.21 0.10 -0.04 3.26 3.51 1xm0A5 HIS 139 HB3 -0.02 0.00 -0.02 -0.04 3.20 3.12 1xm0A5 HIS 139 HD2 -0.01 -0.01 0.02 -0.04 6.97 6.92 1xm0A5 HIS 139 HE1 -0.19 -0.02 0.05 -0.04 7.75 7.55 1xm0A5 LEU 140 H 0.12 0.29 -0.18 -0.55 8.37 8.05 1xm0A5 LEU 140 HA 0.01 0.02 0.33 -0.75 4.35 3.96 1xm0A5 LEU 140 HB2 -0.05 -0.05 0.08 -0.04 1.64 1.58 1xm0A5 LEU 140 HB3 -0.08 0.09 0.02 -0.04 1.64 1.63 1xm0A5 LEU 140 HG -0.02 0.00 0.09 -0.04 1.64 1.67 1xm0A5 LEU 140 HD13 -0.11 -0.01 -0.03 -0.04 0.93 0.73 1xm0A5 LEU 140 HD23 -0.01 -0.00 -0.30 -0.04 0.89 0.53 1xm0A5 PHE 141 H 0.32 0.12 -0.92 -0.55 8.34 7.31 1xm0A5 PHE 141 HA 0.02 -0.07 0.33 -0.75 4.62 4.15 1xm0A5 PHE 141 HB2 0.01 0.34 -0.13 -0.04 3.15 3.33 1xm0A5 PHE 141 HB3 0.02 -0.18 -0.07 -0.04 3.06 2.79 1xm0A5 PHE 141 HD2 0.01 0.08 -0.10 -0.04 7.28 7.24 1xm0A5 PHE 141 HE2 0.00 -0.05 0.02 -0.04 7.38 7.31 1xm0A5 PHE 141 HZ 0.01 -0.05 0.01 -0.04 7.32 7.25 1xm0A5 ASN 142 H 0.03 0.09 0.10 -0.55 8.53 8.20 1xm0A5 ASN 142 HA 0.06 0.10 0.37 -0.75 4.76 4.54 1xm0A5 ASN 142 HB2 0.07 -0.01 0.06 -0.04 2.88 2.96 1xm0A5 ASN 142 HB3 0.07 -0.03 0.13 -0.04 2.79 2.91 1xm0A5 ASN 142 HD21 0.04 -0.03 -0.07 -0.04 7.03 6.93 1xm0A5 ASN 142 HD22 0.00 0.16 -0.03 -0.04 7.74 7.83 1xm0A5 LYS 143 H 0.03 -0.15 0.01 -0.55 8.42 7.76 1xm0A5 LYS 143 HA 0.07 0.16 0.29 -0.75 4.32 4.09 1xm0A5 LYS 143 HB2 0.04 0.01 0.18 -0.04 1.87 2.06 1xm0A5 LYS 143 HB3 0.05 0.23 -0.01 -0.04 1.79 2.02 1xm0A5 LYS 143 HG2 0.04 -0.16 -0.28 -0.04 1.46 1.01 1xm0A5 LYS 143 HG3 0.03 0.05 -0.29 -0.04 1.46 1.21 1xm0A5 LYS 143 HD2 0.02 0.05 -0.05 -0.04 1.69 1.67 1xm0A5 LYS 143 HD3 0.03 -0.03 -0.15 -0.04 1.68 1.48 1xm0A5 LYS 143 HE2 0.01 -0.01 -0.13 -0.04 2.99 2.81 1xm0A5 LYS 143 HE3 0.02 -0.03 -0.13 -0.04 2.99 2.81 1xm0A5 LEU 144 H 0.01 -0.14 0.07 -0.55 8.37 7.76 1xm0A5 LEU 144 HA 0.07 0.04 0.36 -0.75 4.35 4.06 1xm0A5 LEU 144 HB2 0.02 0.04 -0.48 -0.04 1.64 1.18 1xm0A5 LEU 144 HB3 0.01 0.09 -0.19 -0.04 1.64 1.51 1xm0A5 LEU 144 HG 0.03 -0.04 0.04 -0.04 1.64 1.63 1xm0A5 LEU 144 HD13 0.05 0.04 0.11 -0.04 0.93 1.09 1xm0A5 LEU 144 HD23 0.04 -0.02 0.15 -0.04 0.89 1.02 1xm0A5 GLU 145 H 0.03 0.15 0.13 -0.55 8.60 8.36 1xm0A5 GLU 145 HA -0.47 0.04 0.64 -0.75 4.29 3.74 1xm0A5 GLU 145 HB2 -0.01 -0.01 0.05 -0.04 2.09 2.07 1xm0A5 GLU 145 HB3 0.11 0.03 0.09 -0.04 1.99 2.18 1xm0A5 GLU 145 HG2 0.05 0.03 0.15 -0.04 2.34 2.53 1xm0A5 GLU 145 HG3 0.07 0.01 0.01 -0.04 2.34 2.39 1xm0A5 HIS 146 H -0.07 0.06 0.13 -0.55 8.41 7.99 1xm0A5 HIS 146 HA -0.02 -0.10 0.41 -0.75 4.63 4.16 1xm0A5 HIS 146 HB2 0.00 -0.05 -0.30 -0.04 3.26 2.88 1xm0A5 HIS 146 HB3 0.04 0.10 0.18 -0.04 3.20 3.47 1xm0A5 HIS 146 HD2 0.05 0.02 -0.03 -0.04 6.97 6.96 1xm0A5 HIS 146 HE1 0.04 0.00 0.01 -0.04 7.75 7.75 1xm0A5 HIS 147 H -0.18 0.00 0.01 -0.55 8.41 7.69 1xm0A5 HIS 147 HA -0.09 -0.05 0.16 -0.75 4.63 3.90 1xm0A5 HIS 147 HB2 -0.07 0.23 -0.41 -0.04 3.26 2.96 1xm0A5 HIS 147 HB3 -0.05 0.03 0.08 -0.04 3.20 3.23 1xm0A5 HIS 147 HD2 -0.05 0.01 0.02 -0.04 6.97 6.90 1xm0A5 HIS 147 HE1 -0.14 0.01 -0.01 -0.04 7.75 7.56