============================================================================= 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 1.679 -14.970 12.400 -99.200 -91.000 TYR 17 0.840 -10.501 -9.062 16.798 -99.200 -91.000 PHE 29 1.000 12.973 -10.692 7.736 -99.200 -91.000 TYR 33 0.840 12.982 -3.889 -2.023 -99.200 -91.000 TRP 34 1.040 10.604 -9.405 2.588 -99.200 -91.000 TRP6 34 1.020 12.794 -9.191 1.738 -99.200 -91.000 HIS 36 0.900 9.152 -12.683 -2.761 -99.200 -91.000 TYR 42 0.840 3.929 -3.148 -5.066 -99.200 -91.000 PHE 52 1.000 0.086 1.094 -1.899 -99.200 -91.000 PHE 58 1.000 11.433 5.218 -4.402 -99.200 -91.000 TRP 64 1.040 10.865 11.317 5.994 -99.200 -91.000 TRP6 64 1.020 12.896 12.118 6.889 -99.200 -91.000 PHE 67 1.000 7.872 2.558 -1.170 -99.200 -91.000 HIS 83 0.900 4.036 14.141 21.516 -99.200 -91.000 HIS 98 0.900 -5.585 1.672 3.109 -99.200 -91.000 HIS 101 0.900 5.472 8.565 6.939 -99.200 -91.000 PHE 103 1.000 7.248 13.807 3.797 -99.200 -91.000 TYR 114 0.840 -0.102 4.924 2.065 -99.200 -91.000 PHE 123 1.000 3.685 -9.665 -5.528 -99.200 -91.000 HIS 127 0.900 -1.076 -8.772 -19.885 -99.200 -91.000 TYR 134 0.840 -6.283 -5.324 -8.240 -99.200 -91.000 TYR 137 0.840 -7.459 1.394 -9.232 -99.200 -91.000 HIS 139 0.900 -11.324 1.970 -18.518 -99.200 -91.000 PHE 141 1.000 0.518 2.758 -17.564 -99.200 -91.000 HIS 146 0.900 -1.657 2.127 -33.291 -99.200 -91.000 HIS 147 0.900 -7.391 0.134 -31.354 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xm0A4 MET 1 HA -0.02 -0.03 0.19 -0.75 4.52 3.91 1xm0A4 MET 1 HB2 -0.04 0.01 0.01 -0.04 2.15 2.10 1xm0A4 MET 1 HB3 -0.02 0.02 0.06 -0.04 2.03 2.04 1xm0A4 MET 1 HG2 -0.06 -0.16 0.04 -0.04 2.63 2.42 1xm0A4 MET 1 HG3 -0.05 0.01 -0.10 -0.04 2.56 2.37 1xm0A4 MET 1 HE3 -0.02 -0.00 0.04 -0.04 2.10 2.09 1xm0A4 ALA 2 H -0.08 0.22 0.12 -0.55 8.40 8.12 1xm0A4 ALA 2 HA -0.49 0.21 0.89 -0.75 4.34 4.19 1xm0A4 ALA 2 HB3 -0.19 0.00 0.01 -0.04 1.41 1.19 1xm0A4 TYR 3 H -0.73 0.20 0.10 -0.55 8.29 7.31 1xm0A4 TYR 3 HA 0.03 0.10 0.78 -0.75 4.56 4.72 1xm0A4 TYR 3 HB2 0.04 0.03 0.13 -0.04 3.06 3.21 1xm0A4 TYR 3 HB3 0.04 0.01 0.01 -0.04 2.98 3.00 1xm0A4 TYR 3 HD2 0.04 -0.04 -0.03 -0.04 7.15 7.07 1xm0A4 TYR 3 HE2 0.03 0.03 -0.01 -0.04 6.85 6.86 1xm0A4 ASN 4 H 0.08 0.32 0.06 -0.55 8.53 8.45 1xm0A4 ASN 4 HA 0.06 0.22 0.96 -0.75 4.76 5.24 1xm0A4 ASN 4 HB2 0.03 0.05 0.20 -0.04 2.88 3.11 1xm0A4 ASN 4 HB3 0.03 -0.03 0.08 -0.04 2.79 2.82 1xm0A4 ASN 4 HD21 0.00 0.03 0.02 -0.04 7.03 7.04 1xm0A4 ASN 4 HD22 -0.02 0.02 -0.05 -0.04 7.74 7.65 1xm0A4 LYS 5 H 0.07 0.31 0.09 -0.55 8.42 8.33 1xm0A4 LYS 5 HA 0.06 0.07 0.27 -0.75 4.32 3.97 1xm0A4 LYS 5 HB2 0.05 -0.01 0.12 -0.04 1.87 1.99 1xm0A4 LYS 5 HB3 0.04 0.07 -0.01 -0.04 1.79 1.85 1xm0A4 LYS 5 HG2 0.06 0.00 0.03 -0.04 1.46 1.52 1xm0A4 LYS 5 HG3 0.07 0.02 0.07 -0.04 1.46 1.57 1xm0A4 LYS 5 HD2 0.07 0.02 0.04 -0.04 1.69 1.78 1xm0A4 LYS 5 HD3 0.05 -0.01 0.02 -0.04 1.68 1.70 1xm0A4 LYS 5 HE2 0.06 -0.04 0.00 -0.04 2.99 2.97 1xm0A4 LYS 5 HE3 0.07 0.01 0.03 -0.04 2.99 3.06 1xm0A4 GLU 6 H 0.03 0.02 -0.58 -0.55 8.60 7.52 1xm0A4 GLU 6 HA 0.02 0.13 0.41 -0.75 4.29 4.09 1xm0A4 GLU 6 HB2 0.01 0.08 -0.02 -0.04 2.09 2.12 1xm0A4 GLU 6 HB3 0.01 0.02 0.04 -0.04 1.99 2.02 1xm0A4 GLU 6 HG2 0.01 0.04 -0.00 -0.04 2.34 2.35 1xm0A4 GLU 6 HG3 0.02 -0.22 -0.00 -0.04 2.34 2.10 1xm0A4 GLU 7 H 0.03 0.14 -0.08 -0.55 8.60 8.15 1xm0A4 GLU 7 HA 0.02 0.05 0.25 -0.75 4.29 3.86 1xm0A4 GLU 7 HB2 0.03 -0.20 0.18 -0.04 2.09 2.06 1xm0A4 GLU 7 HB3 0.05 0.14 0.19 -0.04 1.99 2.33 1xm0A4 GLU 7 HG2 0.03 0.41 -0.12 -0.04 2.34 2.61 1xm0A4 GLU 7 HG3 0.01 -0.10 0.03 -0.04 2.34 2.25 1xm0A4 LYS 8 H 0.05 0.30 -0.48 -0.55 8.42 7.74 1xm0A4 LYS 8 HA 0.05 -0.12 0.40 -0.75 4.32 3.89 1xm0A4 LYS 8 HB2 0.05 0.16 0.09 -0.04 1.87 2.13 1xm0A4 LYS 8 HB3 0.05 -0.01 -0.05 -0.04 1.79 1.74 1xm0A4 LYS 8 HG2 0.06 -0.05 0.00 -0.04 1.46 1.43 1xm0A4 LYS 8 HG3 0.08 -0.01 -0.23 -0.04 1.46 1.25 1xm0A4 LYS 8 HD2 0.06 -0.01 -0.05 -0.04 1.69 1.65 1xm0A4 LYS 8 HD3 0.05 0.08 -0.04 -0.04 1.68 1.73 1xm0A4 LYS 8 HE2 0.06 0.08 -0.07 -0.04 2.99 3.02 1xm0A4 LYS 8 HE3 0.07 -0.05 -0.12 -0.04 2.99 2.86 1xm0A4 ILE 9 H 0.03 0.36 -0.62 -0.55 8.25 7.47 1xm0A4 ILE 9 HA 0.04 -0.01 0.48 -0.75 4.18 3.94 1xm0A4 ILE 9 HB 0.02 0.22 0.15 -0.04 1.89 2.24 1xm0A4 ILE 9 HG12 0.02 0.02 0.02 -0.04 1.49 1.51 1xm0A4 ILE 9 HG13 0.03 -0.05 -0.01 -0.04 1.21 1.14 1xm0A4 ILE 9 HG23 0.03 -0.02 0.04 -0.04 0.93 0.93 1xm0A4 ILE 9 HD13 0.04 -0.03 -0.19 -0.04 0.88 0.67 1xm0A4 LYS 10 H 0.03 0.31 -0.65 -0.55 8.42 7.55 1xm0A4 LYS 10 HA 0.02 0.11 0.71 -0.75 4.32 4.41 1xm0A4 LYS 10 HB2 0.01 0.01 -0.02 -0.04 1.87 1.83 1xm0A4 LYS 10 HB3 0.01 -0.04 0.20 -0.04 1.79 1.92 1xm0A4 LYS 10 HG2 0.01 0.04 0.07 -0.04 1.46 1.54 1xm0A4 LYS 10 HG3 0.01 -0.01 -0.23 -0.04 1.46 1.19 1xm0A4 LYS 10 HD2 0.00 -0.04 -0.04 -0.04 1.69 1.58 1xm0A4 LYS 10 HD3 0.00 -0.02 0.02 -0.04 1.68 1.65 1xm0A4 LYS 10 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1xm0A4 LYS 10 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.91 1xm0A4 SER 11 H 0.03 0.07 -0.23 -0.55 8.46 7.78 1xm0A4 SER 11 HA 0.03 -0.08 0.25 -0.75 4.49 3.93 1xm0A4 SER 11 HB2 -0.01 -0.12 0.07 -0.04 3.95 3.84 1xm0A4 SER 11 HB3 -0.00 0.04 0.05 -0.04 3.93 3.98 1xm0A4 LEU 12 H 0.05 0.14 0.10 -0.55 8.37 8.12 1xm0A4 LEU 12 HA 0.06 -0.07 0.23 -0.75 4.35 3.82 1xm0A4 LEU 12 HB2 0.09 -0.35 0.18 -0.04 1.64 1.51 1xm0A4 LEU 12 HB3 0.07 0.07 0.09 -0.04 1.64 1.83 1xm0A4 LEU 12 HG 0.06 -0.11 -0.38 -0.04 1.64 1.18 1xm0A4 LEU 12 HD13 0.13 0.04 -0.20 -0.04 0.93 0.85 1xm0A4 LEU 12 HD23 0.08 0.03 -0.01 -0.04 0.89 0.95 1xm0A4 ASN 13 H 0.09 0.17 0.14 -0.55 8.53 8.39 1xm0A4 ASN 13 HA 0.06 0.29 0.80 -0.75 4.76 5.16 1xm0A4 ASN 13 HB2 0.17 -0.25 -0.07 -0.04 2.88 2.70 1xm0A4 ASN 13 HB3 0.11 0.31 0.29 -0.04 2.79 3.46 1xm0A4 ASN 13 HD21 0.27 -0.19 -0.03 -0.04 7.03 7.04 1xm0A4 ASN 13 HD22 0.13 0.13 -0.04 -0.04 7.74 7.92 1xm0A4 ARG 14 H 0.04 0.32 0.15 -0.55 8.46 8.42 1xm0A4 ARG 14 HA 0.05 0.10 0.36 -0.75 4.34 4.09 1xm0A4 ARG 14 HB2 0.02 0.07 0.17 -0.04 1.90 2.13 1xm0A4 ARG 14 HB3 0.04 0.04 -0.01 -0.04 1.80 1.83 1xm0A4 ARG 14 HG2 0.02 0.01 0.05 -0.04 1.67 1.71 1xm0A4 ARG 14 HG3 -0.01 -0.01 0.10 -0.04 1.67 1.70 1xm0A4 ARG 14 HD2 -0.00 0.04 0.06 -0.04 3.22 3.27 1xm0A4 ARG 14 HD3 -0.02 0.00 0.03 -0.04 3.22 3.19 1xm0A4 MET 15 H 0.11 0.06 -0.56 -0.55 8.47 7.53 1xm0A4 MET 15 HA 0.12 0.14 0.47 -0.75 4.52 4.50 1xm0A4 MET 15 HB2 0.20 0.03 -0.10 -0.04 2.15 2.24 1xm0A4 MET 15 HB3 0.32 -0.00 -0.16 -0.04 2.03 2.14 1xm0A4 MET 15 HG2 0.10 0.05 -0.00 -0.04 2.63 2.73 1xm0A4 MET 15 HG3 0.23 0.05 -0.01 -0.04 2.56 2.79 1xm0A4 MET 15 HE3 0.19 0.00 -0.05 -0.04 2.10 2.20 1xm0A4 GLN 16 H 0.16 0.00 -0.21 -0.55 8.47 7.87 1xm0A4 GLN 16 HA 0.07 0.04 0.35 -0.75 4.36 4.06 1xm0A4 GLN 16 HB2 0.12 -0.14 0.23 -0.04 2.15 2.32 1xm0A4 GLN 16 HB3 0.10 0.07 -0.02 -0.04 2.02 2.14 1xm0A4 GLN 16 HG2 0.04 0.07 0.06 -0.04 2.40 2.54 1xm0A4 GLN 16 HG3 0.03 -0.01 0.03 -0.04 2.39 2.41 1xm0A4 GLN 16 HE21 0.04 0.06 0.01 -0.04 6.97 7.04 1xm0A4 GLN 16 HE22 0.05 0.02 0.01 -0.04 7.69 7.73 1xm0A4 TYR 17 H 0.21 0.33 -0.51 -0.55 8.29 7.76 1xm0A4 TYR 17 HA 0.03 0.05 0.33 -0.75 4.56 4.22 1xm0A4 TYR 17 HB2 0.03 0.00 0.05 -0.04 3.06 3.11 1xm0A4 TYR 17 HB3 0.03 0.07 0.08 -0.04 2.98 3.12 1xm0A4 TYR 17 HD2 0.02 -0.00 -0.02 -0.04 7.15 7.11 1xm0A4 TYR 17 HE2 0.01 0.00 -0.03 -0.04 6.85 6.80 1xm0A4 GLU 18 H 0.12 0.31 -0.12 -0.55 8.60 8.35 1xm0A4 GLU 18 HA -0.13 0.10 0.41 -0.75 4.29 3.92 1xm0A4 GLU 18 HB2 -0.00 0.00 -0.01 -0.04 2.09 2.04 1xm0A4 GLU 18 HB3 0.03 0.01 0.08 -0.04 1.99 2.07 1xm0A4 GLU 18 HG2 0.05 -0.03 0.05 -0.04 2.34 2.37 1xm0A4 GLU 18 HG3 0.08 0.24 0.22 -0.04 2.34 2.84 1xm0A4 VAL 19 H 0.03 0.42 -0.21 -0.55 8.24 7.93 1xm0A4 VAL 19 HA -0.01 -0.26 0.48 -0.75 4.13 3.58 1xm0A4 VAL 19 HB -0.00 -0.02 0.09 -0.04 2.12 2.14 1xm0A4 VAL 19 HG13 0.02 0.11 0.13 -0.04 0.97 1.19 1xm0A4 VAL 19 HG23 -0.03 -0.01 0.00 -0.04 0.95 0.88 1xm0A4 THR 20 H -0.02 0.39 -0.41 -0.55 8.28 7.69 1xm0A4 THR 20 HA -0.01 0.02 0.37 -0.75 4.39 4.02 1xm0A4 THR 20 HB -0.07 0.02 -0.04 -0.04 4.32 4.18 1xm0A4 THR 20 HG23 0.02 -0.02 0.02 -0.04 1.22 1.19 1xm0A4 GLN 21 H -0.10 0.18 -0.43 -0.55 8.47 7.57 1xm0A4 GLN 21 HA -0.05 0.19 0.84 -0.75 4.36 4.58 1xm0A4 GLN 21 HB2 -0.08 -0.04 0.21 -0.04 2.15 2.20 1xm0A4 GLN 21 HB3 -0.12 -0.03 0.00 -0.04 2.02 1.83 1xm0A4 GLN 21 HG2 -0.15 0.12 0.13 -0.04 2.40 2.45 1xm0A4 GLN 21 HG3 -0.15 -0.07 0.04 -0.04 2.39 2.17 1xm0A4 GLN 21 HE21 -1.16 -0.04 -0.07 -0.04 6.97 5.66 1xm0A4 GLN 21 HE22 -0.38 -0.05 -0.05 -0.04 7.69 7.17 1xm0A4 ASN 22 H -0.03 0.25 -0.54 -0.55 8.53 7.66 1xm0A4 ASN 22 HA -0.02 0.09 0.60 -0.75 4.76 4.67 1xm0A4 ASN 22 HB2 -0.02 -0.11 -0.14 -0.04 2.88 2.57 1xm0A4 ASN 22 HB3 -0.01 -0.06 -0.02 -0.04 2.79 2.65 1xm0A4 ASN 22 HD21 -0.01 -0.06 0.06 -0.04 7.03 6.98 1xm0A4 ASN 22 HD22 -0.02 -0.06 0.03 -0.04 7.74 7.66 1xm0A4 ASN 23 H -0.02 0.04 0.15 -0.55 8.53 8.15 1xm0A4 ASN 23 HA -0.02 0.06 0.47 -0.75 4.76 4.52 1xm0A4 ASN 23 HB2 -0.02 -0.09 0.21 -0.04 2.88 2.94 1xm0A4 ASN 23 HB3 -0.03 0.03 -0.04 -0.04 2.79 2.71 1xm0A4 ASN 23 HD21 0.00 -0.03 0.00 -0.04 7.03 6.96 1xm0A4 ASN 23 HD22 0.00 -0.00 -0.02 -0.04 7.74 7.68 1xm0A4 GLY 24 H -0.02 0.26 0.17 -0.55 8.43 8.29 1xm0A4 GLY 24 HA2 -0.01 0.13 0.24 -0.51 4.01 3.86 1xm0A4 GLY 24 HA3 -0.02 0.15 0.92 -0.51 4.01 4.55 1xm0A4 THR 25 H -0.02 0.23 0.04 -0.55 8.28 7.98 1xm0A4 THR 25 HA -0.02 0.15 0.90 -0.75 4.39 4.66 1xm0A4 THR 25 HB -0.00 -0.01 -0.07 -0.04 4.32 4.19 1xm0A4 THR 25 HG23 0.02 0.01 -0.10 -0.04 1.22 1.10 1xm0A4 GLU 26 H -0.05 0.15 0.01 -0.55 8.60 8.16 1xm0A4 GLU 26 HA -0.06 0.21 0.84 -0.75 4.29 4.52 1xm0A4 GLU 26 HB2 -0.07 -0.02 -0.07 -0.04 2.09 1.90 1xm0A4 GLU 26 HB3 -0.08 -0.05 0.03 -0.04 1.99 1.85 1xm0A4 GLU 26 HG2 -0.11 0.27 -0.09 -0.04 2.34 2.37 1xm0A4 GLU 26 HG3 -0.10 -0.04 0.02 -0.04 2.34 2.19 1xm0A4 PRO 27 HA -0.10 0.02 0.38 -0.51 4.44 4.23 1xm0A4 PRO 27 HB2 -0.14 0.02 0.01 -0.04 2.28 2.13 1xm0A4 PRO 27 HB3 -0.10 0.01 0.04 -0.04 2.02 1.93 1xm0A4 PRO 27 HG2 -0.14 0.05 0.03 -0.04 2.03 1.93 1xm0A4 PRO 27 HG3 -0.11 0.04 0.05 -0.04 2.03 1.97 1xm0A4 PRO 27 HD2 -0.10 0.07 0.20 -0.04 3.68 3.81 1xm0A4 PRO 27 HD3 -0.08 0.21 0.19 -0.04 3.65 3.94 1xm0A4 PRO 28 HA -0.08 0.19 0.43 -0.51 4.44 4.46 1xm0A4 PRO 28 HB2 -0.38 -0.01 0.14 -0.04 2.28 1.98 1xm0A4 PRO 28 HB3 -0.07 -0.00 0.14 -0.04 2.02 2.04 1xm0A4 PRO 28 HG2 -0.27 -0.03 -0.37 -0.04 2.03 1.32 1xm0A4 PRO 28 HG3 -0.17 -0.17 0.05 -0.04 2.03 1.70 1xm0A4 PRO 28 HD2 -0.16 0.13 0.06 -0.04 3.68 3.67 1xm0A4 PRO 28 HD3 -0.12 0.09 0.13 -0.04 3.65 3.71 1xm0A4 PHE 29 H -0.39 0.17 0.11 -0.55 8.34 7.68 1xm0A4 PHE 29 HA -0.37 0.18 0.45 -0.75 4.62 4.12 1xm0A4 PHE 29 HB2 -1.57 -0.02 0.22 -0.04 3.15 1.73 1xm0A4 PHE 29 HB3 -0.67 0.05 0.19 -0.04 3.06 2.59 1xm0A4 PHE 29 HD2 -0.19 -0.05 0.05 -0.04 7.28 7.04 1xm0A4 PHE 29 HE2 0.01 0.01 0.00 -0.04 7.38 7.36 1xm0A4 PHE 29 HZ 0.03 0.01 -0.00 -0.04 7.32 7.32 1xm0A4 GLN 30 H -0.31 0.87 0.07 -0.55 8.47 8.55 1xm0A4 GLN 30 HA -0.22 0.05 0.22 -0.75 4.36 3.66 1xm0A4 GLN 30 HB2 -0.21 0.04 -0.41 -0.04 2.15 1.53 1xm0A4 GLN 30 HB3 -0.16 -0.00 0.12 -0.04 2.02 1.93 1xm0A4 GLN 30 HG2 -0.13 0.00 0.04 -0.04 2.40 2.27 1xm0A4 GLN 30 HG3 -0.18 0.03 0.04 -0.04 2.39 2.25 1xm0A4 GLN 30 HE21 -0.09 -0.00 -0.01 -0.04 6.97 6.82 1xm0A4 GLN 30 HE22 -0.09 -0.00 -0.03 -0.04 7.69 7.53 1xm0A4 ASN 31 H -0.57 -0.03 -1.28 -0.55 8.53 6.11 1xm0A4 ASN 31 HA -0.46 0.22 0.95 -0.75 4.76 4.72 1xm0A4 ASN 31 HB2 -1.09 0.01 0.05 -0.04 2.88 1.81 1xm0A4 ASN 31 HB3 -0.81 -0.12 -0.08 -0.04 2.79 1.75 1xm0A4 ASN 31 HD21 -1.04 -0.00 0.02 -0.04 7.03 5.96 1xm0A4 ASN 31 HD22 -0.07 -0.01 -0.03 -0.04 7.74 7.59 1xm0A4 GLU 32 H -0.24 0.34 0.03 -0.55 8.60 8.19 1xm0A4 GLU 32 HA -0.25 -0.12 0.48 -0.75 4.29 3.65 1xm0A4 GLU 32 HB2 -0.22 0.06 0.01 -0.04 2.09 1.89 1xm0A4 GLU 32 HB3 -0.43 0.26 0.15 -0.04 1.99 1.92 1xm0A4 GLU 32 HG2 0.03 0.02 0.01 -0.04 2.34 2.36 1xm0A4 GLU 32 HG3 0.24 0.09 -0.06 -0.04 2.34 2.57 1xm0A4 TYR 33 H -0.52 0.11 -0.30 -0.55 8.29 7.03 1xm0A4 TYR 33 HA -0.28 0.21 0.49 -0.75 4.56 4.22 1xm0A4 TYR 33 HB2 -0.02 0.00 0.12 -0.04 3.06 3.12 1xm0A4 TYR 33 HB3 -0.04 0.09 0.02 -0.04 2.98 3.01 1xm0A4 TYR 33 HD2 0.08 -0.03 -0.10 -0.04 7.15 7.06 1xm0A4 TYR 33 HE2 0.14 0.05 -0.02 -0.04 6.85 6.98 1xm0A4 TRP 34 H -0.02 0.28 -0.79 -0.55 7.97 6.89 1xm0A4 TRP 34 HA -0.21 0.05 0.26 -0.75 4.62 3.96 1xm0A4 TRP 34 HB2 -0.22 0.26 0.18 -0.04 3.23 3.41 1xm0A4 TRP 34 HB3 -0.18 -0.02 0.16 -0.04 3.23 3.14 1xm0A4 TRP 34 HD1 -0.09 0.00 0.07 -0.04 7.22 7.17 1xm0A4 TRP 34 HE1 -0.37 0.02 0.05 -0.04 10.20 9.86 1xm0A4 TRP 34 HE3 -0.30 -0.09 -0.11 -0.04 7.59 7.05 1xm0A4 TRP 34 HZ2 -0.29 0.01 0.03 -0.04 7.44 7.14 1xm0A4 TRP 34 HZ3 0.00 0.02 -0.03 -0.04 7.13 7.08 1xm0A4 TRP 34 HH2 -0.03 0.02 0.01 -0.04 7.19 7.14 1xm0A4 ASP 35 H -0.12 1.55 0.24 -0.55 8.40 9.51 1xm0A4 ASP 35 HA -0.36 0.19 0.79 -0.75 4.63 4.49 1xm0A4 ASP 35 HB2 -0.31 0.05 -0.02 -0.04 2.71 2.39 1xm0A4 ASP 35 HB3 -1.57 -0.02 -0.02 -0.04 2.70 1.04 1xm0A4 HIS 36 H -0.25 0.22 0.12 -0.55 8.41 7.95 1xm0A4 HIS 36 HA -0.23 -0.01 0.35 -0.75 4.63 3.98 1xm0A4 HIS 36 HB2 -0.16 0.17 0.56 -0.04 3.26 3.79 1xm0A4 HIS 36 HB3 -0.14 -0.05 0.08 -0.04 3.20 3.05 1xm0A4 HIS 36 HD2 0.04 0.01 0.06 -0.04 6.97 7.03 1xm0A4 HIS 36 HE1 -0.55 -0.04 -0.07 -0.04 7.75 7.04 1xm0A4 LYS 37 H -0.26 0.25 -0.25 -0.55 8.42 7.61 1xm0A4 LYS 37 HA -0.08 0.02 0.32 -0.75 4.32 3.81 1xm0A4 LYS 37 HB2 -0.03 0.16 -0.35 -0.04 1.87 1.62 1xm0A4 LYS 37 HB3 -0.02 -0.05 -0.13 -0.04 1.79 1.54 1xm0A4 LYS 37 HG2 -0.03 -0.03 0.05 -0.04 1.46 1.41 1xm0A4 LYS 37 HG3 -0.04 -0.11 0.07 -0.04 1.46 1.35 1xm0A4 LYS 37 HD2 -0.07 -0.05 0.05 -0.04 1.69 1.57 1xm0A4 LYS 37 HD3 -0.06 -0.02 0.04 -0.04 1.68 1.59 1xm0A4 LYS 37 HE2 -0.06 -0.08 0.07 -0.04 2.99 2.87 1xm0A4 LYS 37 HE3 -0.04 0.09 0.17 -0.04 2.99 3.17 1xm0A4 GLU 38 H -0.05 0.17 0.01 -0.55 8.60 8.18 1xm0A4 GLU 38 HA 0.02 -0.04 0.33 -0.75 4.29 3.84 1xm0A4 GLU 38 HB2 0.11 0.16 0.44 -0.04 2.09 2.76 1xm0A4 GLU 38 HB3 0.18 -0.00 -0.16 -0.04 1.99 1.97 1xm0A4 GLU 38 HG2 0.16 -0.02 -0.05 -0.04 2.34 2.39 1xm0A4 GLU 38 HG3 0.09 0.04 -0.41 -0.04 2.34 2.03 1xm0A4 GLU 39 H 0.01 0.13 0.13 -0.55 8.60 8.33 1xm0A4 GLU 39 HA -0.06 0.08 0.44 -0.75 4.29 4.00 1xm0A4 GLU 39 HB2 0.02 0.02 0.08 -0.04 2.09 2.16 1xm0A4 GLU 39 HB3 -0.01 -0.04 0.11 -0.04 1.99 2.01 1xm0A4 GLU 39 HG2 0.01 0.07 0.01 -0.04 2.34 2.39 1xm0A4 GLU 39 HG3 -0.01 0.10 -0.21 -0.04 2.34 2.18 1xm0A4 GLY 40 H -0.06 0.08 0.19 -0.55 8.43 8.10 1xm0A4 GLY 40 HA2 0.00 0.07 0.36 -0.51 4.01 3.93 1xm0A4 GLY 40 HA3 0.04 0.14 0.88 -0.51 4.01 4.56 1xm0A4 LEU 41 H 0.07 0.52 0.19 -0.55 8.37 8.60 1xm0A4 LEU 41 HA -0.00 0.14 1.48 -0.75 4.35 5.21 1xm0A4 LEU 41 HB2 0.16 0.02 0.05 -0.04 1.64 1.84 1xm0A4 LEU 41 HB3 -0.09 0.13 -0.07 -0.04 1.64 1.56 1xm0A4 LEU 41 HG 0.08 0.00 -0.13 -0.04 1.64 1.55 1xm0A4 LEU 41 HD13 0.21 0.00 -0.06 -0.04 0.93 1.04 1xm0A4 LEU 41 HD23 0.03 0.02 0.05 -0.04 0.89 0.94 1xm0A4 TYR 42 H 0.18 1.06 0.49 -0.55 8.29 9.47 1xm0A4 TYR 42 HA 0.15 0.18 0.67 -0.75 4.56 4.81 1xm0A4 TYR 42 HB2 0.31 -0.12 -0.26 -0.04 3.06 2.95 1xm0A4 TYR 42 HB3 -0.00 0.06 -0.25 -0.04 2.98 2.75 1xm0A4 TYR 42 HD2 0.08 -0.03 -0.45 -0.04 7.15 6.72 1xm0A4 TYR 42 HE2 -0.08 -0.01 -0.16 -0.04 6.85 6.57 1xm0A4 VAL 43 H 0.27 0.20 0.07 -0.55 8.24 8.23 1xm0A4 VAL 43 HA 0.04 -0.01 0.93 -0.75 4.13 4.34 1xm0A4 VAL 43 HB 0.10 -0.22 0.08 -0.04 2.12 2.04 1xm0A4 VAL 43 HG13 0.03 0.01 -1.00 -0.04 0.97 -0.03 1xm0A4 VAL 43 HG23 -0.07 -0.02 -0.35 -0.04 0.95 0.47 1xm0A4 ASP 44 H 0.09 0.74 0.27 -0.55 8.40 8.95 1xm0A4 ASP 44 HA 0.27 0.10 0.72 -0.75 4.63 4.97 1xm0A4 ASP 44 HB2 -0.05 0.10 -0.01 -0.04 2.71 2.71 1xm0A4 ASP 44 HB3 0.08 -0.02 0.05 -0.04 2.70 2.77 1xm0A4 ILE 45 H 0.06 0.48 0.24 -0.55 8.25 8.49 1xm0A4 ILE 45 HA 0.08 -0.01 0.16 -0.75 4.18 3.66 1xm0A4 ILE 45 HB 0.21 -0.08 0.10 -0.04 1.89 2.07 1xm0A4 ILE 45 HG12 0.04 0.00 0.07 -0.04 1.49 1.57 1xm0A4 ILE 45 HG13 0.03 0.04 0.23 -0.04 1.21 1.46 1xm0A4 ILE 45 HG23 0.10 0.00 0.09 -0.04 0.93 1.08 1xm0A4 ILE 45 HD13 0.07 -0.04 0.10 -0.04 0.88 0.96 1xm0A4 VAL 46 H 0.10 -0.04 -0.59 -0.55 8.24 7.16 1xm0A4 VAL 46 HA 0.09 0.18 0.76 -0.75 4.13 4.40 1xm0A4 VAL 46 HB 0.09 -0.01 0.16 -0.04 2.12 2.32 1xm0A4 VAL 46 HG13 0.05 -0.06 0.23 -0.04 0.97 1.15 1xm0A4 VAL 46 HG23 0.19 0.08 -0.14 -0.04 0.95 1.04 1xm0A4 SER 47 H 0.07 0.04 -0.16 -0.55 8.46 7.87 1xm0A4 SER 47 HA 0.06 0.01 0.27 -0.75 4.49 4.08 1xm0A4 SER 47 HB2 0.05 0.04 0.20 -0.04 3.95 4.20 1xm0A4 SER 47 HB3 0.04 -0.02 0.06 -0.04 3.93 3.97 1xm0A4 GLY 48 H 0.07 0.77 0.55 -0.55 8.43 9.27 1xm0A4 GLY 48 HA2 0.25 0.15 0.67 -0.51 4.01 4.56 1xm0A4 GLY 48 HA3 0.14 0.02 0.32 -0.51 4.01 3.97 1xm0A4 LYS 49 H 0.04 0.28 -0.02 -0.55 8.42 8.17 1xm0A4 LYS 49 HA -0.08 0.02 0.45 -0.75 4.32 3.95 1xm0A4 LYS 49 HB2 0.04 0.01 0.21 -0.04 1.87 2.10 1xm0A4 LYS 49 HB3 0.07 0.09 0.19 -0.04 1.79 2.11 1xm0A4 LYS 49 HG2 0.00 -0.04 0.07 -0.04 1.46 1.45 1xm0A4 LYS 49 HG3 0.03 -0.02 0.07 -0.04 1.46 1.50 1xm0A4 LYS 49 HD2 0.04 -0.05 -0.00 -0.04 1.69 1.64 1xm0A4 LYS 49 HD3 -0.04 0.22 -0.16 -0.04 1.68 1.66 1xm0A4 LYS 49 HE2 0.06 -0.07 -0.03 -0.04 2.99 2.92 1xm0A4 LYS 49 HE3 -0.07 -0.01 0.03 -0.04 2.99 2.89 1xm0A4 PRO 50 HA -0.16 0.06 0.60 -0.51 4.44 4.43 1xm0A4 PRO 50 HB2 -0.27 -0.17 0.26 -0.04 2.28 2.05 1xm0A4 PRO 50 HB3 -0.83 0.07 0.06 -0.04 2.02 1.29 1xm0A4 PRO 50 HG2 -0.83 -0.03 0.01 -0.04 2.03 1.14 1xm0A4 PRO 50 HG3 -1.11 -0.02 0.08 -0.04 2.03 0.94 1xm0A4 PRO 50 HD2 -0.36 -0.03 0.23 -0.04 3.68 3.48 1xm0A4 PRO 50 HD3 -0.69 0.51 0.37 -0.04 3.65 3.80 1xm0A4 LEU 51 H -0.04 0.19 0.32 -0.55 8.37 8.29 1xm0A4 LEU 51 HA -0.15 -0.05 0.25 -0.75 4.35 3.64 1xm0A4 LEU 51 HB2 -0.59 -0.02 -0.39 -0.04 1.64 0.60 1xm0A4 LEU 51 HB3 -1.36 -0.01 -0.06 -0.04 1.64 0.17 1xm0A4 LEU 51 HG -0.02 0.17 0.15 -0.04 1.64 1.90 1xm0A4 LEU 51 HD13 -0.07 -0.04 -0.07 -0.04 0.93 0.71 1xm0A4 LEU 51 HD23 -0.02 -0.07 -0.06 -0.04 0.89 0.69 1xm0A4 PHE 52 H 0.23 0.30 0.26 -0.55 8.34 8.58 1xm0A4 PHE 52 HA 0.14 0.15 0.68 -0.75 4.62 4.83 1xm0A4 PHE 52 HB2 0.31 -0.00 -0.22 -0.04 3.15 3.19 1xm0A4 PHE 52 HB3 0.17 0.10 -0.06 -0.04 3.06 3.23 1xm0A4 PHE 52 HD2 0.11 0.08 -0.33 -0.04 7.28 7.10 1xm0A4 PHE 52 HE2 -0.17 0.03 -0.58 -0.04 7.38 6.62 1xm0A4 PHE 52 HZ -0.02 -0.00 -0.18 -0.04 7.32 7.07 1xm0A4 THR 53 H 0.28 0.20 0.18 -0.55 8.28 8.39 1xm0A4 THR 53 HA 0.05 0.28 1.03 -0.75 4.39 4.99 1xm0A4 THR 53 HB 0.08 -0.15 0.24 -0.04 4.32 4.44 1xm0A4 THR 53 HG23 -0.09 -0.03 0.18 -0.04 1.22 1.24 1xm0A4 SER 54 H -0.18 0.67 -0.16 -0.55 8.46 8.24 1xm0A4 SER 54 HA -1.72 0.12 0.10 -0.75 4.49 2.23 1xm0A4 SER 54 HB2 -0.24 -0.07 -0.62 -0.04 3.95 2.98 1xm0A4 SER 54 HB3 -0.16 -0.26 -0.20 -0.04 3.93 3.28 1xm0A4 LYS 55 H -0.05 -0.00 -0.44 -0.55 8.42 7.37 1xm0A4 LYS 55 HA -0.00 0.05 0.32 -0.75 4.32 3.93 1xm0A4 LYS 55 HB2 -0.00 -0.08 0.13 -0.04 1.87 1.87 1xm0A4 LYS 55 HB3 0.06 0.01 -0.04 -0.04 1.79 1.78 1xm0A4 LYS 55 HG2 0.05 0.06 0.02 -0.04 1.46 1.55 1xm0A4 LYS 55 HG3 0.03 0.05 0.11 -0.04 1.46 1.60 1xm0A4 LYS 55 HD2 0.04 0.05 0.03 -0.04 1.69 1.77 1xm0A4 LYS 55 HD3 0.01 -0.12 0.06 -0.04 1.68 1.59 1xm0A4 LYS 55 HE2 0.01 -0.02 0.04 -0.04 2.99 2.98 1xm0A4 LYS 55 HE3 -0.02 -0.03 0.05 -0.04 2.99 2.96 1xm0A4 ASP 56 H 0.16 0.39 -0.45 -0.55 8.40 7.95 1xm0A4 ASP 56 HA 0.44 0.03 0.15 -0.75 4.63 4.49 1xm0A4 ASP 56 HB2 0.13 0.10 0.24 -0.04 2.71 3.14 1xm0A4 ASP 56 HB3 0.18 -0.01 0.16 -0.04 2.70 2.99 1xm0A4 LYS 57 H 0.22 -0.07 0.09 -0.55 8.42 8.11 1xm0A4 LYS 57 HA 0.18 0.01 0.43 -0.75 4.32 4.20 1xm0A4 LYS 57 HB2 0.22 0.13 0.39 -0.04 1.87 2.57 1xm0A4 LYS 57 HB3 0.28 -0.41 0.28 -0.04 1.79 1.90 1xm0A4 LYS 57 HG2 0.45 0.26 0.03 -0.04 1.46 2.17 1xm0A4 LYS 57 HG3 0.42 0.02 -0.15 -0.04 1.46 1.71 1xm0A4 LYS 57 HD2 0.55 -0.24 -0.17 -0.04 1.69 1.79 1xm0A4 LYS 57 HD3 0.44 -0.07 -0.54 -0.04 1.68 1.46 1xm0A4 LYS 57 HE2 -0.03 0.04 -0.21 -0.04 2.99 2.76 1xm0A4 LYS 57 HE3 -0.34 -0.05 -0.29 -0.04 2.99 2.27 1xm0A4 PHE 58 H 0.26 -0.01 -0.10 -0.55 8.34 7.95 1xm0A4 PHE 58 HA 0.03 0.25 1.10 -0.75 4.62 5.25 1xm0A4 PHE 58 HB2 0.10 0.01 -0.06 -0.04 3.15 3.17 1xm0A4 PHE 58 HB3 0.04 -0.04 -0.05 -0.04 3.06 2.97 1xm0A4 PHE 58 HD2 0.09 0.05 0.03 -0.04 7.28 7.41 1xm0A4 PHE 58 HE2 -0.14 -0.04 0.03 -0.04 7.38 7.19 1xm0A4 PHE 58 HZ -0.14 -0.05 0.03 -0.04 7.32 7.12 1xm0A4 ASP 59 H -0.24 0.32 0.24 -0.55 8.40 8.17 1xm0A4 ASP 59 HA 0.14 0.04 0.38 -0.75 4.63 4.43 1xm0A4 ASP 59 HB2 0.05 0.16 -0.35 -0.04 2.71 2.53 1xm0A4 ASP 59 HB3 0.01 0.06 -0.05 -0.04 2.70 2.69 1xm0A4 SER 60 H 0.04 0.07 0.14 -0.55 8.46 8.17 1xm0A4 SER 60 HA 0.03 0.04 0.34 -0.75 4.49 4.15 1xm0A4 SER 60 HB2 -0.02 0.03 -0.18 -0.04 3.95 3.74 1xm0A4 SER 60 HB3 -0.04 0.22 0.17 -0.04 3.93 4.24 1xm0A4 GLN 61 H 0.03 0.15 -0.00 -0.55 8.47 8.10 1xm0A4 GLN 61 HA 0.06 0.21 0.74 -0.75 4.36 4.62 1xm0A4 GLN 61 HB2 0.04 0.02 0.10 -0.04 2.15 2.27 1xm0A4 GLN 61 HB3 0.04 0.03 -0.14 -0.04 2.02 1.92 1xm0A4 GLN 61 HG2 0.03 -0.03 0.11 -0.04 2.40 2.47 1xm0A4 GLN 61 HG3 0.03 0.01 0.11 -0.04 2.39 2.50 1xm0A4 GLN 61 HE21 0.02 0.02 0.00 -0.04 6.97 6.97 1xm0A4 GLN 61 HE22 0.02 0.00 -0.01 -0.04 7.69 7.66 1xm0A4 CYS 62 H 0.05 0.24 0.01 -0.55 8.50 8.25 1xm0A4 CYS 62 HA 0.05 0.24 0.85 -0.75 4.58 4.96 1xm0A4 CYS 62 HB2 0.01 -0.01 -0.10 -0.04 2.97 2.84 1xm0A4 CYS 62 HB3 0.02 -0.09 0.08 -0.04 2.97 2.95 1xm0A4 GLY 63 H 0.15 0.13 0.13 -0.55 8.43 8.29 1xm0A4 GLY 63 HA2 0.11 0.25 0.87 -0.51 4.01 4.72 1xm0A4 GLY 63 HA3 0.22 0.01 0.33 -0.51 4.01 4.06 1xm0A4 TRP 64 H 0.19 0.01 -0.08 -0.55 7.97 7.55 1xm0A4 TRP 64 HA -0.13 0.25 0.90 -0.75 4.62 4.90 1xm0A4 TRP 64 HB2 -0.47 -0.12 0.02 -0.04 3.23 2.62 1xm0A4 TRP 64 HB3 -0.59 0.06 -0.17 -0.04 3.23 2.49 1xm0A4 TRP 64 HD1 -0.10 0.02 -0.05 -0.04 7.22 7.05 1xm0A4 TRP 64 HE1 0.11 0.00 0.00 -0.04 10.20 10.27 1xm0A4 TRP 64 HE3 -0.08 -0.24 -0.57 -0.04 7.59 6.66 1xm0A4 TRP 64 HZ2 0.03 -0.01 0.01 -0.04 7.44 7.44 1xm0A4 TRP 64 HZ3 -0.01 -0.02 -0.04 -0.04 7.13 7.02 1xm0A4 TRP 64 HH2 0.01 -0.01 0.00 -0.04 7.19 7.15 1xm0A4 PRO 65 HA -0.17 0.09 0.49 -0.51 4.44 4.33 1xm0A4 PRO 65 HB2 0.00 0.00 -0.05 -0.04 2.28 2.19 1xm0A4 PRO 65 HB3 -0.06 0.03 0.04 -0.04 2.02 1.99 1xm0A4 PRO 65 HG2 -0.03 0.02 0.10 -0.04 2.03 2.08 1xm0A4 PRO 65 HG3 -0.19 0.04 0.06 -0.04 2.03 1.89 1xm0A4 PRO 65 HD2 -0.48 0.07 0.17 -0.04 3.68 3.40 1xm0A4 PRO 65 HD3 -0.49 0.20 0.19 -0.04 3.65 3.51 1xm0A4 SER 66 H -0.65 0.30 0.20 -0.55 8.46 7.76 1xm0A4 SER 66 HA -0.19 0.07 0.41 -0.75 4.49 4.02 1xm0A4 SER 66 HB2 -0.29 0.06 -0.16 -0.04 3.95 3.51 1xm0A4 SER 66 HB3 -0.12 -0.15 -0.27 -0.04 3.93 3.35 1xm0A4 PHE 67 H 0.02 0.44 -0.29 -0.55 8.34 7.96 1xm0A4 PHE 67 HA -0.11 0.37 1.03 -0.75 4.62 5.16 1xm0A4 PHE 67 HB2 -0.13 -0.06 0.20 -0.04 3.15 3.12 1xm0A4 PHE 67 HB3 -0.01 -0.04 0.02 -0.04 3.06 2.99 1xm0A4 PHE 67 HD2 -0.02 0.02 -0.00 -0.04 7.28 7.24 1xm0A4 PHE 67 HE2 0.17 -0.03 -0.08 -0.04 7.38 7.40 1xm0A4 PHE 67 HZ 0.16 -0.10 -0.05 -0.04 7.32 7.29 1xm0A4 THR 68 H 0.15 0.81 0.35 -0.55 8.28 9.03 1xm0A4 THR 68 HA 0.23 -0.17 0.43 -0.75 4.39 4.12 1xm0A4 THR 68 HB 0.27 0.17 0.52 -0.04 4.32 5.24 1xm0A4 THR 68 HG23 0.15 -0.02 -0.23 -0.04 1.22 1.08 1xm0A4 LYS 69 H 0.08 0.18 0.16 -0.55 8.42 8.28 1xm0A4 LYS 69 HA 0.03 0.02 0.54 -0.75 4.32 4.16 1xm0A4 LYS 69 HB2 0.02 0.08 0.15 -0.04 1.87 2.07 1xm0A4 LYS 69 HB3 0.06 -0.04 0.25 -0.04 1.79 2.02 1xm0A4 LYS 69 HG2 0.04 -0.10 -0.09 -0.04 1.46 1.27 1xm0A4 LYS 69 HG3 0.03 0.11 0.06 -0.04 1.46 1.61 1xm0A4 LYS 69 HD2 0.05 -0.06 0.00 -0.04 1.69 1.64 1xm0A4 LYS 69 HD3 0.06 0.10 -0.01 -0.04 1.68 1.79 1xm0A4 LYS 69 HE2 0.05 -0.02 -0.15 -0.04 2.99 2.83 1xm0A4 LYS 69 HE3 0.06 -0.03 -0.02 -0.04 2.99 2.96 1xm0A4 PRO 70 HA 0.04 0.17 0.66 -0.51 4.44 4.79 1xm0A4 PRO 70 HB2 0.04 0.03 -0.02 -0.04 2.28 2.29 1xm0A4 PRO 70 HB3 0.05 0.05 0.04 -0.04 2.02 2.13 1xm0A4 PRO 70 HG2 0.05 -0.02 -0.05 -0.04 2.03 1.97 1xm0A4 PRO 70 HG3 0.05 0.02 -0.00 -0.04 2.03 2.06 1xm0A4 PRO 70 HD2 0.08 -0.07 -0.06 -0.04 3.68 3.59 1xm0A4 PRO 70 HD3 0.08 0.37 -0.43 -0.04 3.65 3.62 1xm0A4 ILE 71 H 0.04 0.08 0.01 -0.55 8.25 7.83 1xm0A4 ILE 71 HA -0.01 0.22 0.65 -0.75 4.18 4.28 1xm0A4 ILE 71 HB -0.02 -0.20 0.15 -0.04 1.89 1.78 1xm0A4 ILE 71 HG12 0.04 -0.11 -0.07 -0.04 1.49 1.31 1xm0A4 ILE 71 HG13 -0.02 0.21 -0.17 -0.04 1.21 1.19 1xm0A4 ILE 71 HG23 -0.05 0.08 -0.22 -0.04 0.93 0.70 1xm0A4 ILE 71 HD13 0.07 -0.04 -0.29 -0.04 0.88 0.58 1xm0A4 GLU 72 H -0.02 0.04 0.09 -0.55 8.60 8.16 1xm0A4 GLU 72 HA -0.06 -0.02 0.33 -0.75 4.29 3.79 1xm0A4 GLU 72 HB2 0.04 0.16 -0.06 -0.04 2.09 2.19 1xm0A4 GLU 72 HB3 0.01 0.00 0.29 -0.04 1.99 2.26 1xm0A4 GLU 72 HG2 0.27 0.02 -0.02 -0.04 2.34 2.57 1xm0A4 GLU 72 HG3 -0.13 -0.04 -0.09 -0.04 2.34 2.04 1xm0A4 GLU 73 H -0.03 -0.03 0.13 -0.55 8.60 8.13 1xm0A4 GLU 73 HA -0.03 0.31 0.89 -0.75 4.29 4.70 1xm0A4 GLU 73 HB2 -0.02 -0.03 -0.02 -0.04 2.09 1.98 1xm0A4 GLU 73 HB3 -0.02 -0.03 0.02 -0.04 1.99 1.92 1xm0A4 GLU 73 HG2 -0.02 -0.00 -0.07 -0.04 2.34 2.21 1xm0A4 GLU 73 HG3 -0.02 0.06 0.05 -0.04 2.34 2.39 1xm0A4 GLU 74 H -0.02 -0.03 0.11 -0.55 8.60 8.11 1xm0A4 GLU 74 HA -0.03 0.12 0.36 -0.75 4.29 3.99 1xm0A4 GLU 74 HB2 -0.01 0.00 0.19 -0.04 2.09 2.23 1xm0A4 GLU 74 HB3 -0.03 -0.07 0.26 -0.04 1.99 2.10 1xm0A4 GLU 74 HG2 -0.00 -0.07 0.09 -0.04 2.34 2.32 1xm0A4 GLU 74 HG3 0.00 0.03 0.07 -0.04 2.34 2.41 1xm0A4 VAL 75 H -0.05 0.85 -0.10 -0.55 8.24 8.38 1xm0A4 VAL 75 HA -0.06 0.29 1.08 -0.75 4.13 4.68 1xm0A4 VAL 75 HB -0.11 0.03 -0.13 -0.04 2.12 1.87 1xm0A4 VAL 75 HG13 0.00 -0.03 -0.50 -0.04 0.97 0.40 1xm0A4 VAL 75 HG23 -0.22 -0.03 -0.31 -0.04 0.95 0.34 1xm0A4 GLU 76 H -0.03 0.60 0.19 -0.55 8.60 8.80 1xm0A4 GLU 76 HA -0.02 0.15 0.80 -0.75 4.29 4.46 1xm0A4 GLU 76 HB2 -0.02 -0.28 -0.26 -0.04 2.09 1.49 1xm0A4 GLU 76 HB3 -0.01 0.15 -0.29 -0.04 1.99 1.80 1xm0A4 GLU 76 HG2 -0.01 -0.05 0.09 -0.04 2.34 2.33 1xm0A4 GLU 76 HG3 -0.02 -0.09 -0.02 -0.04 2.34 2.17 1xm0A4 GLU 77 H -0.01 0.06 0.14 -0.55 8.60 8.26 1xm0A4 GLU 77 HA 0.03 0.70 0.81 -0.75 4.29 5.07 1xm0A4 GLU 77 HB2 0.00 -0.04 0.06 -0.04 2.09 2.08 1xm0A4 GLU 77 HB3 0.02 -0.07 0.08 -0.04 1.99 1.98 1xm0A4 GLU 77 HG2 -0.00 0.03 -0.14 -0.04 2.34 2.19 1xm0A4 GLU 77 HG3 -0.02 -0.04 -0.05 -0.04 2.34 2.20 1xm0A4 LYS 78 H 0.05 0.10 0.38 -0.55 8.42 8.39 1xm0A4 LYS 78 HA 0.03 0.19 0.96 -0.75 4.32 4.74 1xm0A4 LYS 78 HB2 0.04 0.09 -0.20 -0.04 1.87 1.76 1xm0A4 LYS 78 HB3 0.05 0.01 -0.06 -0.04 1.79 1.75 1xm0A4 LYS 78 HG2 0.03 0.02 -0.03 -0.04 1.46 1.44 1xm0A4 LYS 78 HG3 0.03 -0.07 0.12 -0.04 1.46 1.50 1xm0A4 LYS 78 HD2 0.02 0.09 0.15 -0.04 1.69 1.91 1xm0A4 LYS 78 HD3 0.02 0.01 -0.13 -0.04 1.68 1.54 1xm0A4 LYS 78 HE2 0.01 0.00 0.03 -0.04 2.99 3.00 1xm0A4 LYS 78 HE3 0.02 -0.01 0.01 -0.04 2.99 2.96 1xm0A4 LEU 79 H 0.03 0.16 0.17 -0.55 8.37 8.18 1xm0A4 LEU 79 HA 0.04 0.14 0.86 -0.75 4.35 4.63 1xm0A4 LEU 79 HB2 0.02 -0.02 0.12 -0.04 1.64 1.72 1xm0A4 LEU 79 HB3 0.03 0.02 0.03 -0.04 1.64 1.69 1xm0A4 LEU 79 HG 0.02 -0.01 0.02 -0.04 1.64 1.62 1xm0A4 LEU 79 HD13 0.04 0.01 0.02 -0.04 0.93 0.96 1xm0A4 LEU 79 HD23 0.01 -0.01 0.01 -0.04 0.89 0.85 1xm0A4 ASP 80 H 0.05 0.13 0.27 -0.55 8.40 8.30 1xm0A4 ASP 80 HA 0.04 0.16 0.64 -0.75 4.63 4.72 1xm0A4 ASP 80 HB2 0.05 0.05 0.18 -0.04 2.71 2.96 1xm0A4 ASP 80 HB3 0.06 -0.08 0.08 -0.04 2.70 2.72 1xm0A4 THR 81 H 0.03 0.19 0.12 -0.55 8.28 8.07 1xm0A4 THR 81 HA 0.05 0.18 0.69 -0.75 4.39 4.55 1xm0A4 THR 81 HB -0.00 0.01 0.27 -0.04 4.32 4.56 1xm0A4 THR 81 HG23 -0.01 0.01 0.04 -0.04 1.22 1.22 1xm0A4 SER 82 H 0.13 0.31 -0.39 -0.55 8.46 7.97 1xm0A4 SER 82 HA -0.04 0.21 0.74 -0.75 4.49 4.65 1xm0A4 SER 82 HB2 0.06 -0.01 0.07 -0.04 3.95 4.04 1xm0A4 SER 82 HB3 0.03 -0.16 0.10 -0.04 3.93 3.86 1xm0A4 HIS 83 H 0.15 0.19 0.06 -0.55 8.41 8.27 1xm0A4 HIS 83 HA 0.02 0.05 0.24 -0.75 4.63 4.18 1xm0A4 HIS 83 HB2 0.01 0.15 0.35 -0.04 3.26 3.72 1xm0A4 HIS 83 HB3 0.01 -0.03 0.09 -0.04 3.20 3.23 1xm0A4 HIS 83 HD2 0.00 -0.04 0.03 -0.04 6.97 6.92 1xm0A4 HIS 83 HE1 0.01 0.00 -0.05 -0.04 7.75 7.67 1xm0A4 GLY 84 H 0.09 0.04 -0.18 -0.55 8.43 7.83 1xm0A4 GLY 84 HA2 0.06 0.09 0.37 -0.51 4.01 4.02 1xm0A4 GLY 84 HA3 0.04 0.01 0.33 -0.51 4.01 3.87 1xm0A4 MET 85 H 0.05 0.02 -0.02 -0.55 8.47 7.97 1xm0A4 MET 85 HA 0.08 0.22 0.85 -0.75 4.52 4.92 1xm0A4 MET 85 HB2 0.02 -0.03 0.00 -0.04 2.15 2.10 1xm0A4 MET 85 HB3 0.05 0.06 -0.02 -0.04 2.03 2.09 1xm0A4 MET 85 HG2 0.01 0.06 -0.05 -0.04 2.63 2.60 1xm0A4 MET 85 HG3 0.03 -0.04 -0.27 -0.04 2.56 2.24 1xm0A4 MET 85 HE3 -0.04 0.02 -0.03 -0.04 2.10 2.01 1xm0A4 ILE 86 H 0.10 0.23 0.10 -0.55 8.25 8.13 1xm0A4 ILE 86 HA 0.05 0.12 1.03 -0.75 4.18 4.62 1xm0A4 ILE 86 HB 0.02 0.02 0.03 -0.04 1.89 1.91 1xm0A4 ILE 86 HG12 0.03 0.08 0.05 -0.04 1.49 1.61 1xm0A4 ILE 86 HG13 0.07 -0.04 0.25 -0.04 1.21 1.46 1xm0A4 ILE 86 HG23 -0.01 0.02 -0.15 -0.04 0.93 0.75 1xm0A4 ILE 86 HD13 -0.00 -0.00 0.02 -0.04 0.88 0.85 1xm0A4 ARG 87 H 0.07 0.20 0.20 -0.55 8.46 8.37 1xm0A4 ARG 87 HA 0.20 0.17 0.78 -0.75 4.34 4.73 1xm0A4 ARG 87 HB2 0.27 -0.00 0.09 -0.04 1.90 2.21 1xm0A4 ARG 87 HB3 0.04 0.03 -0.25 -0.04 1.80 1.58 1xm0A4 ARG 87 HG2 0.05 -0.07 -0.06 -0.04 1.67 1.55 1xm0A4 ARG 87 HG3 0.09 0.11 -0.25 -0.04 1.67 1.58 1xm0A4 ARG 87 HD2 -0.06 -0.07 -0.24 -0.04 3.22 2.81 1xm0A4 ARG 87 HD3 -0.05 0.01 -0.11 -0.04 3.22 3.04 1xm0A4 THR 88 H 0.31 0.18 0.21 -0.55 8.28 8.43 1xm0A4 THR 88 HA 0.09 0.18 0.87 -0.75 4.39 4.77 1xm0A4 THR 88 HB 0.07 0.02 0.02 -0.04 4.32 4.39 1xm0A4 THR 88 HG23 0.00 0.00 0.01 -0.04 1.22 1.20 1xm0A4 GLU 89 H 0.09 0.38 0.41 -0.55 8.60 8.93 1xm0A4 GLU 89 HA 0.17 0.43 0.75 -0.75 4.29 4.89 1xm0A4 GLU 89 HB2 0.08 -0.02 0.14 -0.04 2.09 2.24 1xm0A4 GLU 89 HB3 0.08 -0.01 -0.05 -0.04 1.99 1.97 1xm0A4 GLU 89 HG2 0.12 0.42 0.25 -0.04 2.34 3.08 1xm0A4 GLU 89 HG3 0.08 -0.17 -0.04 -0.04 2.34 2.17 1xm0A4 VAL 90 H 0.19 0.61 -0.43 -0.55 8.24 8.06 1xm0A4 VAL 90 HA 0.00 0.39 0.72 -0.75 4.13 4.49 1xm0A4 VAL 90 HB 0.27 -0.21 -0.28 -0.04 2.12 1.86 1xm0A4 VAL 90 HG13 -0.42 -0.03 -0.41 -0.04 0.97 0.07 1xm0A4 VAL 90 HG23 -0.28 0.02 -0.38 -0.04 0.95 0.27 1xm0A4 ARG 91 H 0.01 0.52 0.16 -0.55 8.46 8.59 1xm0A4 ARG 91 HA 0.10 0.45 0.70 -0.75 4.34 4.84 1xm0A4 ARG 91 HB2 0.01 -0.20 -0.08 -0.04 1.90 1.59 1xm0A4 ARG 91 HB3 0.01 -0.03 0.01 -0.04 1.80 1.75 1xm0A4 ARG 91 HG2 0.06 0.26 0.02 -0.04 1.67 1.96 1xm0A4 ARG 91 HG3 0.06 -0.16 -0.58 -0.04 1.67 0.94 1xm0A4 ARG 91 HD2 0.03 -0.06 -0.22 -0.04 3.22 2.94 1xm0A4 ARG 91 HD3 0.02 -0.07 -0.17 -0.04 3.22 2.95 1xm0A4 SER 92 H -0.14 0.12 -0.10 -0.55 8.46 7.80 1xm0A4 SER 92 HA -0.15 0.38 1.08 -0.75 4.49 5.05 1xm0A4 SER 92 HB2 -0.31 0.01 0.08 -0.04 3.95 3.69 1xm0A4 SER 92 HB3 -0.29 -0.02 0.20 -0.04 3.93 3.79 1xm0A4 ARG 93 H -0.09 0.29 0.19 -0.55 8.46 8.29 1xm0A4 ARG 93 HA -0.04 0.01 0.30 -0.75 4.34 3.86 1xm0A4 ARG 93 HB2 -0.06 0.08 -0.43 -0.04 1.90 1.46 1xm0A4 ARG 93 HB3 -0.03 0.02 0.14 -0.04 1.80 1.90 1xm0A4 ARG 93 HG2 -0.05 -0.04 0.03 -0.04 1.67 1.57 1xm0A4 ARG 93 HG3 -0.03 0.02 -0.02 -0.04 1.67 1.60 1xm0A4 ARG 93 HD2 -0.02 0.01 0.02 -0.04 3.22 3.20 1xm0A4 ARG 93 HD3 -0.02 0.02 0.07 -0.04 3.22 3.24 1xm0A4 THR 94 H -0.05 0.01 -0.79 -0.55 8.28 6.90 1xm0A4 THR 94 HA -0.03 -0.02 0.09 -0.75 4.39 3.68 1xm0A4 THR 94 HB -0.02 0.19 0.32 -0.04 4.32 4.77 1xm0A4 THR 94 HG23 -0.01 -0.01 0.06 -0.04 1.22 1.22 1xm0A4 ALA 95 H -0.04 0.51 -0.41 -0.55 8.40 7.91 1xm0A4 ALA 95 HA -0.00 0.05 0.17 -0.75 4.34 3.80 1xm0A4 ALA 95 HB3 -0.00 0.02 0.18 -0.04 1.41 1.56 1xm0A4 ASP 96 H -0.00 0.13 0.06 -0.55 8.40 8.05 1xm0A4 ASP 96 HA 0.01 0.00 0.39 -0.75 4.63 4.28 1xm0A4 ASP 96 HB2 -0.01 -0.00 -0.25 -0.04 2.71 2.40 1xm0A4 ASP 96 HB3 -0.02 0.04 -0.04 -0.04 2.70 2.64 1xm0A4 SER 97 H -0.05 1.35 0.63 -0.55 8.46 9.85 1xm0A4 SER 97 HA 0.02 0.22 0.90 -0.75 4.49 4.88 1xm0A4 SER 97 HB2 -0.41 -0.08 0.16 -0.04 3.95 3.59 1xm0A4 SER 97 HB3 -0.07 0.06 0.18 -0.04 3.93 4.06 1xm0A4 HIS 98 H 0.20 0.12 0.12 -0.55 8.41 8.30 1xm0A4 HIS 98 HA 0.11 -0.08 0.42 -0.75 4.63 4.32 1xm0A4 HIS 98 HB2 0.03 -0.17 -0.48 -0.04 3.26 2.61 1xm0A4 HIS 98 HB3 0.14 0.03 -0.20 -0.04 3.20 3.13 1xm0A4 HIS 98 HD2 0.09 0.04 0.01 -0.04 6.97 7.07 1xm0A4 HIS 98 HE1 0.01 0.02 -0.06 -0.04 7.75 7.67 1xm0A4 LEU 99 H 0.19 -0.20 0.25 -0.55 8.37 8.06 1xm0A4 LEU 99 HA 0.11 0.25 0.91 -0.75 4.35 4.87 1xm0A4 LEU 99 HB2 0.09 -0.09 0.04 -0.04 1.64 1.63 1xm0A4 LEU 99 HB3 0.08 0.00 0.05 -0.04 1.64 1.73 1xm0A4 LEU 99 HG 0.06 -0.01 -0.12 -0.04 1.64 1.52 1xm0A4 LEU 99 HD13 0.06 0.13 -0.17 -0.04 0.93 0.91 1xm0A4 LEU 99 HD23 0.10 0.01 -0.44 -0.04 0.89 0.52 1xm0A4 GLY 100 H 0.23 -0.30 0.22 -0.55 8.43 8.03 1xm0A4 GLY 100 HA2 0.24 0.03 0.40 -0.51 4.01 4.16 1xm0A4 GLY 100 HA3 0.62 0.01 0.29 -0.51 4.01 4.42 1xm0A4 HIS 101 H 0.45 0.41 0.24 -0.55 8.41 8.97 1xm0A4 HIS 101 HA 0.20 0.38 0.85 -0.75 4.63 5.32 1xm0A4 HIS 101 HB2 0.12 0.03 -0.04 -0.04 3.26 3.34 1xm0A4 HIS 101 HB3 0.12 0.01 0.14 -0.04 3.20 3.42 1xm0A4 HIS 101 HD2 0.08 0.03 -0.02 -0.04 6.97 7.01 1xm0A4 HIS 101 HE1 0.44 -0.03 0.03 -0.04 7.75 8.15 1xm0A4 VAL 102 H 0.17 0.57 0.28 -0.55 8.24 8.71 1xm0A4 VAL 102 HA 0.16 -0.04 1.13 -0.75 4.13 4.63 1xm0A4 VAL 102 HB 0.16 -0.06 -0.18 -0.04 2.12 2.00 1xm0A4 VAL 102 HG13 0.03 0.03 -0.21 -0.04 0.97 0.78 1xm0A4 VAL 102 HG23 0.10 -0.00 -0.19 -0.04 0.95 0.81 1xm0A4 PHE 103 H 0.16 1.15 0.42 -0.55 8.34 9.51 1xm0A4 PHE 103 HA -0.04 0.09 1.01 -0.75 4.62 4.93 1xm0A4 PHE 103 HB2 -0.06 -0.02 -0.03 -0.04 3.15 3.01 1xm0A4 PHE 103 HB3 -0.04 -0.03 -0.03 -0.04 3.06 2.92 1xm0A4 PHE 103 HD2 -0.03 0.01 -0.12 -0.04 7.28 7.10 1xm0A4 PHE 103 HE2 -0.11 -0.00 0.01 -0.04 7.38 7.24 1xm0A4 PHE 103 HZ -0.55 -0.00 0.02 -0.04 7.32 6.74 1xm0A4 ASN 104 H -0.26 0.15 0.14 -0.55 8.53 8.02 1xm0A4 ASN 104 HA -0.03 0.13 0.72 -0.75 4.76 4.83 1xm0A4 ASN 104 HB2 -0.13 -0.01 0.05 -0.04 2.88 2.76 1xm0A4 ASN 104 HB3 -0.08 0.07 -0.12 -0.04 2.79 2.61 1xm0A4 ASN 104 HD21 -0.06 -0.00 -0.04 -0.04 7.03 6.90 1xm0A4 ASN 104 HD22 -0.04 0.03 -0.03 -0.04 7.74 7.66 1xm0A4 ASP 105 H -0.03 0.17 0.12 -0.55 8.40 8.12 1xm0A4 ASP 105 HA -0.01 0.05 0.28 -0.75 4.63 4.20 1xm0A4 ASP 105 HB2 -0.00 -0.00 0.20 -0.04 2.71 2.86 1xm0A4 ASP 105 HB3 -0.02 0.02 0.21 -0.04 2.70 2.87 1xm0A4 GLY 106 H -0.08 0.24 0.30 -0.55 8.43 8.35 1xm0A4 GLY 106 HA2 -0.08 0.18 0.84 -0.51 4.01 4.44 1xm0A4 GLY 106 HA3 -0.14 0.04 0.35 -0.51 4.01 3.75 1xm0A4 PRO 107 HA -0.04 0.07 0.38 -0.51 4.44 4.34 1xm0A4 PRO 107 HB2 -0.01 0.04 -0.01 -0.04 2.28 2.27 1xm0A4 PRO 107 HB3 -0.04 0.01 0.13 -0.04 2.02 2.08 1xm0A4 PRO 107 HG2 0.04 0.06 0.05 -0.04 2.03 2.14 1xm0A4 PRO 107 HG3 -0.00 0.03 0.08 -0.04 2.03 2.10 1xm0A4 PRO 107 HD2 -0.11 0.09 0.28 -0.04 3.68 3.89 1xm0A4 PRO 107 HD3 -0.13 0.13 0.18 -0.04 3.65 3.79 1xm0A4 GLY 108 H -0.01 -0.00 -0.65 -0.55 8.43 7.23 1xm0A4 GLY 108 HA2 -0.00 0.13 0.32 -0.51 4.01 3.94 1xm0A4 GLY 108 HA3 0.01 0.05 0.26 -0.51 4.01 3.82 1xm0A4 PRO 109 HA 0.01 -0.03 0.42 -0.51 4.44 4.32 1xm0A4 PRO 109 HB2 0.01 0.01 -0.04 -0.04 2.28 2.23 1xm0A4 PRO 109 HB3 0.00 0.05 0.11 -0.04 2.02 2.14 1xm0A4 PRO 109 HG2 0.01 0.03 0.10 -0.04 2.03 2.12 1xm0A4 PRO 109 HG3 0.00 0.06 0.07 -0.04 2.03 2.12 1xm0A4 PRO 109 HD2 0.00 0.13 0.18 -0.04 3.68 3.95 1xm0A4 PRO 109 HD3 -0.00 0.18 0.08 -0.04 3.65 3.87 1xm0A4 ASN 110 H 0.02 0.10 0.18 -0.55 8.53 8.28 1xm0A4 ASN 110 HA 0.02 0.17 0.75 -0.75 4.76 4.94 1xm0A4 ASN 110 HB2 0.02 -0.06 -0.03 -0.04 2.88 2.76 1xm0A4 ASN 110 HB3 0.04 0.07 -0.19 -0.04 2.79 2.67 1xm0A4 ASN 110 HD21 0.04 0.03 -0.48 -0.04 7.03 6.58 1xm0A4 ASN 110 HD22 0.03 -0.04 -0.79 -0.04 7.74 6.90 1xm0A4 GLY 111 H 0.02 -0.08 0.11 -0.55 8.43 7.93 1xm0A4 GLY 111 HA2 0.02 0.02 0.35 -0.51 4.01 3.89 1xm0A4 GLY 111 HA3 0.02 0.22 0.81 -0.51 4.01 4.55 1xm0A4 LEU 112 H 0.03 0.34 0.28 -0.55 8.37 8.47 1xm0A4 LEU 112 HA 0.03 0.15 0.90 -0.75 4.35 4.68 1xm0A4 LEU 112 HB2 0.04 -0.26 0.01 -0.04 1.64 1.39 1xm0A4 LEU 112 HB3 0.04 0.12 -0.01 -0.04 1.64 1.75 1xm0A4 LEU 112 HG 0.02 -0.00 -0.26 -0.04 1.64 1.36 1xm0A4 LEU 112 HD13 0.01 -0.00 -0.43 -0.04 0.93 0.46 1xm0A4 LEU 112 HD23 0.01 0.01 -0.14 -0.04 0.89 0.72 1xm0A4 ARG 113 H 0.07 0.39 0.09 -0.55 8.46 8.45 1xm0A4 ARG 113 HA 0.04 0.15 0.79 -0.75 4.34 4.56 1xm0A4 ARG 113 HB2 0.09 0.10 -0.05 -0.04 1.90 2.00 1xm0A4 ARG 113 HB3 0.06 -0.11 -0.04 -0.04 1.80 1.67 1xm0A4 ARG 113 HG2 -0.16 -0.02 -0.24 -0.04 1.67 1.21 1xm0A4 ARG 113 HG3 -0.04 0.09 -0.39 -0.04 1.67 1.28 1xm0A4 ARG 113 HD2 -0.10 0.06 -0.17 -0.04 3.22 2.96 1xm0A4 ARG 113 HD3 0.03 -0.03 -0.21 -0.04 3.22 2.96 1xm0A4 TYR 114 H 0.19 0.40 -0.06 -0.55 8.29 8.26 1xm0A4 TYR 114 HA 0.05 0.05 1.09 -0.75 4.56 5.00 1xm0A4 TYR 114 HB2 0.07 0.00 -0.06 -0.04 3.06 3.03 1xm0A4 TYR 114 HB3 0.17 0.18 0.19 -0.04 2.98 3.48 1xm0A4 TYR 114 HD2 0.09 0.06 -0.12 -0.04 7.15 7.13 1xm0A4 TYR 114 HE2 0.12 -0.15 -0.14 -0.04 6.85 6.64 1xm0A4 CYS 115 H 0.11 0.88 0.53 -0.55 8.50 9.48 1xm0A4 CYS 115 HA 0.17 -0.03 0.84 -0.75 4.58 4.81 1xm0A4 CYS 115 HB2 -0.01 0.19 0.17 -0.04 2.97 3.27 1xm0A4 CYS 115 HB3 0.14 -0.05 0.19 -0.04 2.97 3.21 1xm0A4 ILE 116 H -0.06 0.23 0.16 -0.55 8.25 8.02 1xm0A4 ILE 116 HA -0.31 0.12 0.87 -0.75 4.18 4.11 1xm0A4 ILE 116 HB -0.61 0.03 -0.17 -0.04 1.89 1.11 1xm0A4 ILE 116 HG12 -0.14 0.00 -0.10 -0.04 1.49 1.21 1xm0A4 ILE 116 HG13 -0.30 -0.00 -0.02 -0.04 1.21 0.85 1xm0A4 ILE 116 HG23 -1.33 0.01 -0.33 -0.04 0.93 -0.76 1xm0A4 ILE 116 HD13 -0.08 -0.01 0.03 -0.04 0.88 0.78 1xm0A4 ASN 117 H -0.22 0.14 0.08 -0.55 8.53 7.98 1xm0A4 ASN 117 HA -0.28 0.18 0.84 -0.75 4.76 4.74 1xm0A4 ASN 117 HB2 -0.12 -0.01 -0.03 -0.04 2.88 2.68 1xm0A4 ASN 117 HB3 -0.15 -0.06 0.09 -0.04 2.79 2.63 1xm0A4 ASN 117 HD21 -0.05 0.09 -0.14 -0.04 7.03 6.89 1xm0A4 ASN 117 HD22 -0.06 0.03 -0.13 -0.04 7.74 7.54 1xm0A4 SER 118 H -0.22 0.10 0.26 -0.55 8.46 8.05 1xm0A4 SER 118 HA -0.28 0.11 0.35 -0.75 4.49 3.92 1xm0A4 SER 118 HB2 -0.08 -0.09 0.00 -0.04 3.95 3.74 1xm0A4 SER 118 HB3 0.06 0.10 -0.11 -0.04 3.93 3.94 1xm0A4 ALA 119 H -0.06 0.05 -0.07 -0.55 8.40 7.79 1xm0A4 ALA 119 HA 0.02 0.18 0.49 -0.75 4.34 4.28 1xm0A4 ALA 119 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 1xm0A4 ALA 120 H -0.11 0.18 -1.13 -0.55 8.40 6.80 1xm0A4 ALA 120 HA -0.01 0.20 0.86 -0.75 4.34 4.63 1xm0A4 ALA 120 HB3 -0.07 -0.04 0.08 -0.04 1.41 1.34 1xm0A4 LEU 121 H -0.06 0.43 -0.20 -0.55 8.37 8.00 1xm0A4 LEU 121 HA 0.02 0.15 0.83 -0.75 4.35 4.59 1xm0A4 LEU 121 HB2 -0.15 -0.07 -0.01 -0.04 1.64 1.36 1xm0A4 LEU 121 HB3 -0.38 -0.02 -0.29 -0.04 1.64 0.91 1xm0A4 LEU 121 HG -0.26 0.10 0.11 -0.04 1.64 1.55 1xm0A4 LEU 121 HD13 -0.07 -0.05 -0.40 -0.04 0.93 0.37 1xm0A4 LEU 121 HD23 -0.96 -0.03 -0.46 -0.04 0.89 -0.60 1xm0A4 ARG 122 H 0.13 0.38 0.24 -0.55 8.46 8.66 1xm0A4 ARG 122 HA 0.16 0.23 1.01 -0.75 4.34 4.98 1xm0A4 ARG 122 HB2 0.08 -0.13 -0.12 -0.04 1.90 1.68 1xm0A4 ARG 122 HB3 0.08 0.13 -0.02 -0.04 1.80 1.94 1xm0A4 ARG 122 HG2 0.05 0.03 0.03 -0.04 1.67 1.73 1xm0A4 ARG 122 HG3 0.03 -0.03 -0.04 -0.04 1.67 1.60 1xm0A4 ARG 122 HD2 -0.05 0.06 -0.28 -0.04 3.22 2.91 1xm0A4 ARG 122 HD3 -0.11 -0.01 0.03 -0.04 3.22 3.09 1xm0A4 PHE 123 H 0.35 0.22 0.14 -0.55 8.34 8.49 1xm0A4 PHE 123 HA 0.10 0.37 1.05 -0.75 4.62 5.38 1xm0A4 PHE 123 HB2 -0.14 0.01 -0.11 -0.04 3.15 2.87 1xm0A4 PHE 123 HB3 0.37 -0.06 -0.07 -0.04 3.06 3.26 1xm0A4 PHE 123 HD2 0.04 -0.03 -0.13 -0.04 7.28 7.11 1xm0A4 PHE 123 HE2 0.01 0.03 0.03 -0.04 7.38 7.41 1xm0A4 PHE 123 HZ 0.08 0.02 0.08 -0.04 7.32 7.46 1xm0A4 VAL 124 H 0.11 0.61 0.26 -0.55 8.24 8.67 1xm0A4 VAL 124 HA -0.15 0.20 0.80 -0.75 4.13 4.22 1xm0A4 VAL 124 HB 0.25 -0.08 -0.01 -0.04 2.12 2.24 1xm0A4 VAL 124 HG13 -0.04 0.02 -0.12 -0.04 0.97 0.79 1xm0A4 VAL 124 HG23 0.07 0.06 -0.29 -0.04 0.95 0.74 1xm0A4 PRO 125 HA 0.08 0.20 0.45 -0.51 4.44 4.66 1xm0A4 PRO 125 HB2 0.06 -0.19 0.12 -0.04 2.28 2.23 1xm0A4 PRO 125 HB3 0.06 0.13 0.17 -0.04 2.02 2.34 1xm0A4 PRO 125 HG2 0.01 -0.10 0.11 -0.04 2.03 2.01 1xm0A4 PRO 125 HG3 0.01 0.14 0.10 -0.04 2.03 2.24 1xm0A4 PRO 125 HD2 -0.06 0.16 0.20 -0.04 3.68 3.94 1xm0A4 PRO 125 HD3 -0.03 0.23 0.13 -0.04 3.65 3.93 1xm0A4 LYS 126 H 0.08 0.51 0.42 -0.55 8.42 8.88 1xm0A4 LYS 126 HA 0.09 0.06 0.51 -0.75 4.32 4.22 1xm0A4 LYS 126 HB2 0.11 0.05 0.10 -0.04 1.87 2.09 1xm0A4 LYS 126 HB3 0.08 -0.06 0.18 -0.04 1.79 1.94 1xm0A4 LYS 126 HG2 0.13 -0.09 0.19 -0.04 1.46 1.64 1xm0A4 LYS 126 HG3 0.29 0.05 -0.07 -0.04 1.46 1.69 1xm0A4 LYS 126 HD2 0.07 -0.08 -0.17 -0.04 1.69 1.47 1xm0A4 LYS 126 HD3 0.08 0.01 -0.01 -0.04 1.68 1.71 1xm0A4 LYS 126 HE2 0.13 0.03 -0.01 -0.04 2.99 3.11 1xm0A4 LYS 126 HE3 0.19 0.02 -0.02 -0.04 2.99 3.14 1xm0A4 HIS 127 H 0.18 0.07 -0.23 -0.55 8.41 7.89 1xm0A4 HIS 127 HA 0.02 0.21 0.72 -0.75 4.63 4.83 1xm0A4 HIS 127 HB2 0.02 -0.05 0.09 -0.04 3.26 3.27 1xm0A4 HIS 127 HB3 0.01 0.07 -0.05 -0.04 3.20 3.19 1xm0A4 HIS 127 HD2 0.01 0.03 0.02 -0.04 6.97 6.98 1xm0A4 HIS 127 HE1 0.04 0.01 -0.01 -0.04 7.75 7.75 1xm0A4 LYS 128 H 0.07 0.03 -0.17 -0.55 8.42 7.80 1xm0A4 LYS 128 HA -0.00 0.21 0.76 -0.75 4.32 4.54 1xm0A4 LYS 128 HB2 0.02 -0.09 0.07 -0.04 1.87 1.83 1xm0A4 LYS 128 HB3 -0.02 0.08 -0.05 -0.04 1.79 1.76 1xm0A4 LYS 128 HG2 -0.02 0.04 0.02 -0.04 1.46 1.46 1xm0A4 LYS 128 HG3 -0.00 0.04 0.05 -0.04 1.46 1.51 1xm0A4 LYS 128 HD2 0.00 0.03 -0.01 -0.04 1.69 1.68 1xm0A4 LYS 128 HD3 0.03 -0.05 -0.06 -0.04 1.68 1.56 1xm0A4 LYS 128 HE2 0.01 -0.07 0.02 -0.04 2.99 2.91 1xm0A4 LYS 128 HE3 -0.01 0.04 0.01 -0.04 2.99 2.99 1xm0A4 LEU 129 H -0.00 0.48 -0.05 -0.55 8.37 8.25 1xm0A4 LEU 129 HA -0.20 0.11 0.44 -0.75 4.35 3.95 1xm0A4 LEU 129 HB2 -0.13 0.05 -0.11 -0.04 1.64 1.40 1xm0A4 LEU 129 HB3 0.08 -0.05 -0.18 -0.04 1.64 1.45 1xm0A4 LEU 129 HG 0.05 -0.05 0.21 -0.04 1.64 1.80 1xm0A4 LEU 129 HD13 0.09 0.07 -0.09 -0.04 0.93 0.95 1xm0A4 LEU 129 HD23 0.16 -0.02 -0.22 -0.04 0.89 0.77 1xm0A4 LYS 130 H -0.06 0.20 -0.15 -0.55 8.42 7.85 1xm0A4 LYS 130 HA -0.12 0.22 0.12 -0.75 4.32 3.78 1xm0A4 LYS 130 HB2 -0.02 -0.01 0.04 -0.04 1.87 1.84 1xm0A4 LYS 130 HB3 0.01 0.02 0.09 -0.04 1.79 1.87 1xm0A4 LYS 130 HG2 -0.06 0.30 0.16 -0.04 1.46 1.82 1xm0A4 LYS 130 HG3 -0.07 -0.18 -0.12 -0.04 1.46 1.05 1xm0A4 LYS 130 HD2 -0.05 -0.03 -0.11 -0.04 1.69 1.46 1xm0A4 LYS 130 HD3 -0.10 -0.02 0.03 -0.04 1.68 1.55 1xm0A4 LYS 130 HE2 -0.12 0.23 0.11 -0.04 2.99 3.16 1xm0A4 LYS 130 HE3 -0.06 -0.03 -0.05 -0.04 2.99 2.81 1xm0A4 GLU 131 H -0.09 0.11 -0.64 -0.55 8.60 7.43 1xm0A4 GLU 131 HA -0.06 0.08 0.50 -0.75 4.29 4.06 1xm0A4 GLU 131 HB2 -0.04 0.06 0.05 -0.04 2.09 2.11 1xm0A4 GLU 131 HB3 -0.04 0.02 -0.01 -0.04 1.99 1.92 1xm0A4 GLU 131 HG2 -0.04 -0.04 -0.02 -0.04 2.34 2.21 1xm0A4 GLU 131 HG3 -0.02 0.01 0.03 -0.04 2.34 2.32 1xm0A4 GLU 132 H -0.18 0.14 -0.69 -0.55 8.60 7.32 1xm0A4 GLU 132 HA -0.11 0.12 0.88 -0.75 4.29 4.43 1xm0A4 GLU 132 HB2 -0.17 0.15 0.25 -0.04 2.09 2.27 1xm0A4 GLU 132 HB3 -0.15 -0.08 0.07 -0.04 1.99 1.78 1xm0A4 GLU 132 HG2 -0.07 -0.08 0.01 -0.04 2.34 2.15 1xm0A4 GLU 132 HG3 -0.07 -0.03 0.04 -0.04 2.34 2.24 1xm0A4 GLY 133 H -0.33 0.35 0.06 -0.55 8.43 7.97 1xm0A4 GLY 133 HA2 -0.18 -0.08 0.31 -0.51 4.01 3.55 1xm0A4 GLY 133 HA3 -0.46 0.16 0.56 -0.51 4.01 3.75 1xm0A4 TYR 134 H 0.06 0.19 0.16 -0.55 8.29 8.15 1xm0A4 TYR 134 HA -0.17 -0.01 0.37 -0.75 4.56 4.00 1xm0A4 TYR 134 HB2 -0.05 -0.01 0.18 -0.04 3.06 3.14 1xm0A4 TYR 134 HB3 -0.46 -0.03 0.12 -0.04 2.98 2.56 1xm0A4 TYR 134 HD2 -0.09 -0.12 -0.11 -0.04 7.15 6.79 1xm0A4 TYR 134 HE2 -0.04 -0.03 -0.03 -0.04 6.85 6.71 1xm0A4 GLU 135 H -0.01 0.10 -0.24 -0.55 8.60 7.91 1xm0A4 GLU 135 HA 0.03 0.09 0.42 -0.75 4.29 4.07 1xm0A4 GLU 135 HB2 0.01 0.02 0.04 -0.04 2.09 2.11 1xm0A4 GLU 135 HB3 -0.03 0.37 0.13 -0.04 1.99 2.41 1xm0A4 GLU 135 HG2 0.01 -0.23 0.09 -0.04 2.34 2.17 1xm0A4 GLU 135 HG3 0.00 0.03 -0.13 -0.04 2.34 2.19 1xm0A4 SER 136 H 0.07 0.05 -0.17 -0.55 8.46 7.88 1xm0A4 SER 136 HA -0.12 0.17 0.46 -0.75 4.49 4.24 1xm0A4 SER 136 HB2 -0.03 0.05 0.06 -0.04 3.95 3.99 1xm0A4 SER 136 HB3 0.10 -0.04 0.03 -0.04 3.93 3.98 1xm0A4 TYR 137 H 0.32 0.06 -0.46 -0.55 8.29 7.67 1xm0A4 TYR 137 HA 0.07 0.06 0.38 -0.75 4.56 4.31 1xm0A4 TYR 137 HB2 0.15 0.22 0.19 -0.04 3.06 3.57 1xm0A4 TYR 137 HB3 0.09 -0.01 -0.05 -0.04 2.98 2.98 1xm0A4 TYR 137 HD2 0.03 -0.05 -0.03 -0.04 7.15 7.05 1xm0A4 TYR 137 HE2 -0.02 -0.01 -0.04 -0.04 6.85 6.74 1xm0A4 LEU 138 H 0.22 0.32 -0.48 -0.55 8.37 7.88 1xm0A4 LEU 138 HA 0.20 -0.03 0.31 -0.75 4.35 4.07 1xm0A4 LEU 138 HB2 0.17 0.34 0.13 -0.04 1.64 2.24 1xm0A4 LEU 138 HB3 0.15 -0.00 -0.04 -0.04 1.64 1.71 1xm0A4 LEU 138 HG 0.09 -0.05 0.07 -0.04 1.64 1.71 1xm0A4 LEU 138 HD13 0.14 -0.00 0.04 -0.04 0.93 1.06 1xm0A4 LEU 138 HD23 0.03 0.01 0.08 -0.04 0.89 0.97 1xm0A4 HIS 139 H 0.30 0.37 -0.65 -0.55 8.41 7.89 1xm0A4 HIS 139 HA 0.05 0.06 0.38 -0.75 4.63 4.37 1xm0A4 HIS 139 HB2 0.04 0.21 0.15 -0.04 3.26 3.62 1xm0A4 HIS 139 HB3 0.02 -0.02 -0.01 -0.04 3.20 3.15 1xm0A4 HIS 139 HD2 0.02 -0.01 0.01 -0.04 6.97 6.94 1xm0A4 HIS 139 HE1 0.02 -0.02 -0.02 -0.04 7.75 7.70 1xm0A4 LEU 140 H 0.12 0.31 -0.14 -0.55 8.37 8.12 1xm0A4 LEU 140 HA 0.06 0.01 0.37 -0.75 4.35 4.04 1xm0A4 LEU 140 HB2 -0.09 -0.06 0.17 -0.04 1.64 1.62 1xm0A4 LEU 140 HB3 0.04 -0.01 0.02 -0.04 1.64 1.65 1xm0A4 LEU 140 HG 0.04 0.03 0.10 -0.04 1.64 1.76 1xm0A4 LEU 140 HD13 -0.08 -0.00 0.04 -0.04 0.93 0.85 1xm0A4 LEU 140 HD23 -0.06 -0.02 -0.06 -0.04 0.89 0.71 1xm0A4 PHE 141 H 0.23 0.21 -0.73 -0.55 8.34 7.50 1xm0A4 PHE 141 HA 0.03 0.16 0.86 -0.75 4.62 4.92 1xm0A4 PHE 141 HB2 0.06 -0.02 -0.01 -0.04 3.15 3.15 1xm0A4 PHE 141 HB3 0.05 0.03 0.17 -0.04 3.06 3.28 1xm0A4 PHE 141 HD2 0.05 0.09 0.05 -0.04 7.28 7.43 1xm0A4 PHE 141 HE2 0.04 0.02 0.02 -0.04 7.38 7.42 1xm0A4 PHE 141 HZ 0.04 0.01 0.01 -0.04 7.32 7.35 1xm0A4 ASN 142 H -0.23 0.09 0.12 -0.55 8.53 7.96 1xm0A4 ASN 142 HA -0.06 0.01 0.42 -0.75 4.76 4.37 1xm0A4 ASN 142 HB2 -0.01 0.22 -0.18 -0.04 2.88 2.87 1xm0A4 ASN 142 HB3 -0.07 -0.04 0.35 -0.04 2.79 3.00 1xm0A4 ASN 142 HD21 -0.03 0.08 -0.04 -0.04 7.03 7.00 1xm0A4 ASN 142 HD22 -0.04 -0.03 0.02 -0.04 7.74 7.64 1xm0A4 LYS 143 H -0.29 0.25 -0.63 -0.55 8.42 7.19 1xm0A4 LYS 143 HA -0.22 0.06 0.26 -0.75 4.32 3.67 1xm0A4 LYS 143 HB2 -0.31 -0.08 -0.32 -0.04 1.87 1.13 1xm0A4 LYS 143 HB3 -0.12 0.07 0.28 -0.04 1.79 1.98 1xm0A4 LYS 143 HG2 -0.09 0.02 0.11 -0.04 1.46 1.46 1xm0A4 LYS 143 HG3 -0.16 -0.01 0.04 -0.04 1.46 1.29 1xm0A4 LYS 143 HD2 -0.08 -0.02 0.00 -0.04 1.69 1.55 1xm0A4 LYS 143 HD3 -0.06 0.01 0.02 -0.04 1.68 1.61 1xm0A4 LYS 143 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.92 1xm0A4 LYS 143 HE3 -0.03 0.00 0.01 -0.04 2.99 2.94 1xm0A4 LEU 144 H -0.08 0.09 -0.65 -0.55 8.37 7.18 1xm0A4 LEU 144 HA -0.03 0.06 0.19 -0.75 4.35 3.81 1xm0A4 LEU 144 HB2 -0.02 -0.00 0.12 -0.04 1.64 1.69 1xm0A4 LEU 144 HB3 -0.03 0.04 -0.04 -0.04 1.64 1.57 1xm0A4 LEU 144 HG -0.03 0.22 -0.08 -0.04 1.64 1.71 1xm0A4 LEU 144 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.85 1xm0A4 LEU 144 HD23 -0.04 -0.06 -0.33 -0.04 0.89 0.42 1xm0A4 GLU 145 H -0.02 0.10 -0.53 -0.55 8.60 7.60 1xm0A4 GLU 145 HA 0.01 0.19 0.90 -0.75 4.29 4.64 1xm0A4 GLU 145 HB2 -0.02 0.11 -0.04 -0.04 2.09 2.10 1xm0A4 GLU 145 HB3 0.02 -0.06 -0.04 -0.04 1.99 1.87 1xm0A4 GLU 145 HG2 0.00 0.08 0.05 -0.04 2.34 2.43 1xm0A4 GLU 145 HG3 -0.00 -0.02 0.01 -0.04 2.34 2.28 1xm0A4 HIS 146 H 0.06 0.20 0.07 -0.55 8.41 8.19 1xm0A4 HIS 146 HA -0.02 0.03 0.38 -0.75 4.63 4.27 1xm0A4 HIS 146 HB2 0.00 -0.02 -0.10 -0.04 3.26 3.11 1xm0A4 HIS 146 HB3 0.03 0.11 0.18 -0.04 3.20 3.47 1xm0A4 HIS 146 HD2 0.10 -0.03 -0.06 -0.04 6.97 6.93 1xm0A4 HIS 146 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.68 1xm0A4 HIS 147 H 0.23 0.56 0.27 -0.55 8.41 8.93 1xm0A4 HIS 147 HA -0.09 0.23 0.66 -0.75 4.63 4.67 1xm0A4 HIS 147 HB2 0.09 -0.03 -0.11 -0.04 3.26 3.18 1xm0A4 HIS 147 HB3 0.06 0.01 0.06 -0.04 3.20 3.29 1xm0A4 HIS 147 HD2 -0.04 0.01 0.02 -0.04 6.97 6.92 1xm0A4 HIS 147 HE1 -0.01 -0.02 -0.00 -0.04 7.75 7.68