============================================================================= 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 3.136 -12.262 7.244 -99.200 -91.000 TYR 17 0.840 -8.759 -7.342 16.087 -99.200 -91.000 PHE 29 1.000 14.188 -9.922 10.419 -99.200 -91.000 TYR 33 0.840 10.720 -0.096 0.010 -99.200 -91.000 TRP 34 1.040 12.573 -3.489 -0.615 -99.200 -91.000 TRP6 34 1.020 14.782 -4.247 -0.286 -99.200 -91.000 HIS 36 0.900 5.175 -7.872 -3.100 -99.200 -91.000 TYR 42 0.840 3.890 -2.504 -5.231 -99.200 -91.000 PHE 52 1.000 1.278 2.217 -3.108 -99.200 -91.000 PHE 58 1.000 8.960 6.879 -3.798 -99.200 -91.000 TRP 64 1.040 11.792 10.610 6.086 -99.200 -91.000 TRP6 64 1.020 11.336 12.922 6.187 -99.200 -91.000 PHE 67 1.000 6.675 2.070 -3.256 -99.200 -91.000 HIS 83 0.900 4.818 13.777 22.183 -99.200 -91.000 HIS 98 0.900 -3.718 1.938 3.212 -99.200 -91.000 HIS 101 0.900 4.240 7.849 7.268 -99.200 -91.000 PHE 103 1.000 6.236 12.977 4.690 -99.200 -91.000 TYR 114 0.840 -2.012 7.614 -0.409 -99.200 -91.000 PHE 123 1.000 3.402 -5.668 -7.611 -99.200 -91.000 HIS 127 0.900 0.753 -10.216 -17.760 -99.200 -91.000 TYR 134 0.840 -5.894 -4.073 -8.871 -99.200 -91.000 TYR 137 0.840 -8.054 0.794 -9.575 -99.200 -91.000 HIS 139 0.900 -8.917 5.576 -19.047 -99.200 -91.000 PHE 141 1.000 1.143 1.361 -16.271 -99.200 -91.000 HIS 146 0.900 0.767 12.378 -25.237 -99.200 -91.000 HIS 147 0.900 4.933 6.062 -31.030 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xm0A2 MET 1 HA 0.08 0.05 0.21 -0.75 4.52 4.11 1xm0A2 MET 1 HB2 0.03 -0.12 0.14 -0.04 2.15 2.16 1xm0A2 MET 1 HB3 0.06 -0.04 0.03 -0.04 2.03 2.04 1xm0A2 MET 1 HG2 0.07 0.05 0.05 -0.04 2.63 2.75 1xm0A2 MET 1 HG3 0.03 0.02 0.05 -0.04 2.56 2.61 1xm0A2 MET 1 HE3 0.02 0.01 0.01 -0.04 2.10 2.11 1xm0A2 ALA 2 H 0.03 0.18 0.08 -0.55 8.40 8.14 1xm0A2 ALA 2 HA 0.03 -0.00 0.31 -0.75 4.34 3.93 1xm0A2 ALA 2 HB3 0.04 0.02 -0.04 -0.04 1.41 1.39 1xm0A2 TYR 3 H 0.09 0.09 -0.56 -0.55 8.29 7.36 1xm0A2 TYR 3 HA 0.01 0.10 0.91 -0.75 4.56 4.82 1xm0A2 TYR 3 HB2 0.00 0.06 0.00 -0.04 3.06 3.09 1xm0A2 TYR 3 HB3 0.00 0.08 -0.02 -0.04 2.98 3.00 1xm0A2 TYR 3 HD2 0.00 0.04 -0.10 -0.04 7.15 7.04 1xm0A2 TYR 3 HE2 -0.00 0.04 -0.04 -0.04 6.85 6.81 1xm0A2 ASN 4 H 0.03 0.23 -0.08 -0.55 8.53 8.16 1xm0A2 ASN 4 HA -0.33 0.23 0.98 -0.75 4.76 4.89 1xm0A2 ASN 4 HB2 -0.03 0.08 0.13 -0.04 2.88 3.02 1xm0A2 ASN 4 HB3 -0.08 -0.04 0.06 -0.04 2.79 2.69 1xm0A2 ASN 4 HD21 -0.05 0.03 -0.07 -0.04 7.03 6.90 1xm0A2 ASN 4 HD22 -0.07 0.00 -0.01 -0.04 7.74 7.61 1xm0A2 LYS 5 H -0.43 0.31 0.02 -0.55 8.42 7.77 1xm0A2 LYS 5 HA 0.15 0.10 0.29 -0.75 4.32 4.11 1xm0A2 LYS 5 HB2 0.08 0.10 -0.01 -0.04 1.87 2.00 1xm0A2 LYS 5 HB3 0.21 0.07 0.08 -0.04 1.79 2.11 1xm0A2 LYS 5 HG2 -0.11 -0.24 0.11 -0.04 1.46 1.18 1xm0A2 LYS 5 HG3 0.00 0.08 -0.00 -0.04 1.46 1.50 1xm0A2 LYS 5 HD2 0.07 0.06 0.02 -0.04 1.69 1.80 1xm0A2 LYS 5 HD3 -0.53 -0.00 0.07 -0.04 1.68 1.18 1xm0A2 LYS 5 HE2 -0.17 0.03 0.05 -0.04 2.99 2.85 1xm0A2 LYS 5 HE3 -0.09 -0.03 0.03 -0.04 2.99 2.86 1xm0A2 GLU 6 H -0.05 0.06 -0.36 -0.55 8.60 7.71 1xm0A2 GLU 6 HA -0.00 0.13 0.34 -0.75 4.29 4.01 1xm0A2 GLU 6 HB2 -0.03 0.01 0.05 -0.04 2.09 2.08 1xm0A2 GLU 6 HB3 -0.03 -0.03 0.00 -0.04 1.99 1.89 1xm0A2 GLU 6 HG2 -0.01 0.03 -0.01 -0.04 2.34 2.31 1xm0A2 GLU 6 HG3 -0.02 0.01 -0.03 -0.04 2.34 2.27 1xm0A2 GLU 7 H -0.02 0.05 -0.28 -0.55 8.60 7.80 1xm0A2 GLU 7 HA 0.00 0.06 0.22 -0.75 4.29 3.82 1xm0A2 GLU 7 HB2 -0.01 -0.24 0.11 -0.04 2.09 1.91 1xm0A2 GLU 7 HB3 0.02 0.13 -0.08 -0.04 1.99 2.02 1xm0A2 GLU 7 HG2 0.02 -0.10 0.19 -0.04 2.34 2.41 1xm0A2 GLU 7 HG3 0.01 0.12 -0.02 -0.04 2.34 2.41 1xm0A2 LYS 8 H 0.03 0.29 -0.49 -0.55 8.42 7.70 1xm0A2 LYS 8 HA 0.02 -0.14 0.42 -0.75 4.32 3.86 1xm0A2 LYS 8 HB2 0.10 -0.12 0.03 -0.04 1.87 1.84 1xm0A2 LYS 8 HB3 0.06 0.24 0.04 -0.04 1.79 2.10 1xm0A2 LYS 8 HG2 0.03 -0.01 -0.11 -0.04 1.46 1.33 1xm0A2 LYS 8 HG3 0.02 -0.10 0.11 -0.04 1.46 1.46 1xm0A2 LYS 8 HD2 0.09 -0.05 -0.08 -0.04 1.69 1.61 1xm0A2 LYS 8 HD3 0.03 0.03 0.09 -0.04 1.68 1.80 1xm0A2 LYS 8 HE2 0.03 0.09 0.13 -0.04 2.99 3.21 1xm0A2 LYS 8 HE3 0.09 -0.19 0.04 -0.04 2.99 2.88 1xm0A2 ILE 9 H 0.01 0.37 -0.63 -0.55 8.25 7.46 1xm0A2 ILE 9 HA 0.00 0.01 0.51 -0.75 4.18 3.95 1xm0A2 ILE 9 HB 0.00 0.22 0.16 -0.04 1.89 2.24 1xm0A2 ILE 9 HG12 0.01 -0.04 -0.03 -0.04 1.49 1.39 1xm0A2 ILE 9 HG13 0.00 -0.06 0.01 -0.04 1.21 1.12 1xm0A2 ILE 9 HG23 -0.01 -0.02 -0.00 -0.04 0.93 0.86 1xm0A2 ILE 9 HD13 0.03 0.06 -0.25 -0.04 0.88 0.67 1xm0A2 LYS 10 H 0.00 0.31 -0.56 -0.55 8.42 7.61 1xm0A2 LYS 10 HA -0.00 0.12 0.74 -0.75 4.32 4.43 1xm0A2 LYS 10 HB2 -0.00 -0.01 -0.11 -0.04 1.87 1.71 1xm0A2 LYS 10 HB3 -0.00 -0.03 0.16 -0.04 1.79 1.88 1xm0A2 LYS 10 HG2 -0.00 0.09 0.07 -0.04 1.46 1.57 1xm0A2 LYS 10 HG3 -0.00 -0.06 -0.02 -0.04 1.46 1.33 1xm0A2 LYS 10 HD2 -0.00 -0.06 0.04 -0.04 1.69 1.63 1xm0A2 LYS 10 HD3 0.00 0.04 0.12 -0.04 1.68 1.79 1xm0A2 LYS 10 HE2 0.00 -0.04 0.02 -0.04 2.99 2.93 1xm0A2 LYS 10 HE3 -0.00 0.04 0.03 -0.04 2.99 3.01 1xm0A2 SER 11 H -0.00 0.07 -0.24 -0.55 8.46 7.75 1xm0A2 SER 11 HA -0.02 -0.08 0.27 -0.75 4.49 3.90 1xm0A2 SER 11 HB2 0.01 -0.12 0.07 -0.04 3.95 3.87 1xm0A2 SER 11 HB3 0.00 0.01 -0.08 -0.04 3.93 3.83 1xm0A2 LEU 12 H -0.01 0.13 0.10 -0.55 8.37 8.04 1xm0A2 LEU 12 HA 0.03 -0.04 0.18 -0.75 4.35 3.77 1xm0A2 LEU 12 HB2 0.01 -0.12 0.18 -0.04 1.64 1.66 1xm0A2 LEU 12 HB3 -0.04 0.11 0.08 -0.04 1.64 1.76 1xm0A2 LEU 12 HG 0.00 0.06 -0.49 -0.04 1.64 1.17 1xm0A2 LEU 12 HD13 -0.13 -0.00 -0.10 -0.04 0.93 0.66 1xm0A2 LEU 12 HD23 -0.12 0.03 -0.33 -0.04 0.89 0.43 1xm0A2 ASN 13 H 0.04 0.18 0.19 -0.55 8.53 8.40 1xm0A2 ASN 13 HA 0.04 0.27 0.95 -0.75 4.76 5.27 1xm0A2 ASN 13 HB2 0.06 0.13 0.24 -0.04 2.88 3.27 1xm0A2 ASN 13 HB3 0.08 -0.27 0.09 -0.04 2.79 2.65 1xm0A2 ASN 13 HD21 0.12 -0.07 0.05 -0.04 7.03 7.08 1xm0A2 ASN 13 HD22 0.09 0.10 0.12 -0.04 7.74 8.01 1xm0A2 ARG 14 H 0.05 0.26 0.17 -0.55 8.46 8.40 1xm0A2 ARG 14 HA 0.14 0.11 0.35 -0.75 4.34 4.19 1xm0A2 ARG 14 HB2 0.05 -0.01 0.16 -0.04 1.90 2.05 1xm0A2 ARG 14 HB3 0.05 0.04 0.04 -0.04 1.80 1.89 1xm0A2 ARG 14 HG2 0.05 0.02 0.05 -0.04 1.67 1.75 1xm0A2 ARG 14 HG3 0.10 0.03 0.06 -0.04 1.67 1.81 1xm0A2 ARG 14 HD2 0.04 0.05 0.03 -0.04 3.22 3.30 1xm0A2 ARG 14 HD3 0.05 0.03 0.07 -0.04 3.22 3.33 1xm0A2 MET 15 H 0.06 0.06 -0.45 -0.55 8.47 7.60 1xm0A2 MET 15 HA 0.05 0.13 0.52 -0.75 4.52 4.46 1xm0A2 MET 15 HB2 0.04 -0.00 0.10 -0.04 2.15 2.25 1xm0A2 MET 15 HB3 0.06 0.12 0.15 -0.04 2.03 2.32 1xm0A2 MET 15 HG2 0.04 0.12 -0.05 -0.04 2.63 2.70 1xm0A2 MET 15 HG3 0.04 -0.04 -0.29 -0.04 2.56 2.22 1xm0A2 MET 15 HE3 0.01 0.01 -0.06 -0.04 2.10 2.02 1xm0A2 GLN 16 H 0.07 0.12 -0.03 -0.55 8.47 8.08 1xm0A2 GLN 16 HA 0.03 0.05 0.38 -0.75 4.36 4.07 1xm0A2 GLN 16 HB2 0.03 0.02 0.16 -0.04 2.15 2.32 1xm0A2 GLN 16 HB3 0.04 0.02 0.27 -0.04 2.02 2.30 1xm0A2 GLN 16 HG2 -0.03 0.06 -0.26 -0.04 2.40 2.12 1xm0A2 GLN 16 HG3 -0.01 -0.01 0.03 -0.04 2.39 2.36 1xm0A2 GLN 16 HE21 -0.06 0.04 -0.02 -0.04 6.97 6.90 1xm0A2 GLN 16 HE22 -0.01 0.06 0.06 -0.04 7.69 7.76 1xm0A2 TYR 17 H 0.15 0.32 -0.44 -0.55 8.29 7.77 1xm0A2 TYR 17 HA 0.01 0.05 0.34 -0.75 4.56 4.20 1xm0A2 TYR 17 HB2 0.01 0.01 0.08 -0.04 3.06 3.12 1xm0A2 TYR 17 HB3 0.01 0.07 -0.00 -0.04 2.98 3.02 1xm0A2 TYR 17 HD2 0.01 -0.03 0.03 -0.04 7.15 7.12 1xm0A2 TYR 17 HE2 0.00 0.01 -0.01 -0.04 6.85 6.81 1xm0A2 GLU 18 H 0.13 0.40 -0.36 -0.55 8.60 8.22 1xm0A2 GLU 18 HA 0.06 0.05 0.45 -0.75 4.29 4.09 1xm0A2 GLU 18 HB2 0.02 -0.03 0.06 -0.04 2.09 2.11 1xm0A2 GLU 18 HB3 0.04 0.03 0.16 -0.04 1.99 2.18 1xm0A2 GLU 18 HG2 0.03 -0.06 0.05 -0.04 2.34 2.31 1xm0A2 GLU 18 HG3 0.03 0.05 -0.04 -0.04 2.34 2.35 1xm0A2 VAL 19 H 0.05 0.29 -0.17 -0.55 8.24 7.86 1xm0A2 VAL 19 HA 0.01 -0.11 0.45 -0.75 4.13 3.73 1xm0A2 VAL 19 HB -0.01 0.01 -0.02 -0.04 2.12 2.06 1xm0A2 VAL 19 HG13 0.01 0.03 -0.06 -0.04 0.97 0.90 1xm0A2 VAL 19 HG23 -0.00 -0.04 0.04 -0.04 0.95 0.91 1xm0A2 THR 20 H 0.05 0.48 -0.30 -0.55 8.28 7.96 1xm0A2 THR 20 HA 0.01 0.08 0.52 -0.75 4.39 4.24 1xm0A2 THR 20 HB 0.05 0.01 -0.03 -0.04 4.32 4.31 1xm0A2 THR 20 HG23 -0.02 -0.01 0.01 -0.04 1.22 1.16 1xm0A2 GLN 21 H 0.09 0.40 -0.01 -0.55 8.47 8.41 1xm0A2 GLN 21 HA 0.04 0.06 0.46 -0.75 4.36 4.17 1xm0A2 GLN 21 HB2 0.07 0.04 0.17 -0.04 2.15 2.38 1xm0A2 GLN 21 HB3 0.02 -0.03 0.11 -0.04 2.02 2.08 1xm0A2 GLN 21 HG2 0.02 -0.05 0.04 -0.04 2.40 2.36 1xm0A2 GLN 21 HG3 0.05 0.00 0.06 -0.04 2.39 2.46 1xm0A2 GLN 21 HE21 0.61 -0.04 0.01 -0.04 6.97 7.51 1xm0A2 GLN 21 HE22 -0.07 -0.05 -0.02 -0.04 7.69 7.50 1xm0A2 ASN 22 H 0.02 0.01 -0.74 -0.55 8.53 7.28 1xm0A2 ASN 22 HA 0.00 0.14 0.92 -0.75 4.76 5.07 1xm0A2 ASN 22 HB2 0.01 0.06 -0.06 -0.04 2.88 2.85 1xm0A2 ASN 22 HB3 0.00 -0.14 -0.06 -0.04 2.79 2.55 1xm0A2 ASN 22 HD21 0.00 0.14 0.08 -0.04 7.03 7.21 1xm0A2 ASN 22 HD22 -0.00 -0.07 0.02 -0.04 7.74 7.65 1xm0A2 ASN 23 H 0.00 0.29 0.14 -0.55 8.53 8.41 1xm0A2 ASN 23 HA -0.01 0.13 0.45 -0.75 4.76 4.57 1xm0A2 ASN 23 HB2 -0.01 0.10 0.53 -0.04 2.88 3.46 1xm0A2 ASN 23 HB3 -0.02 -0.09 0.22 -0.04 2.79 2.85 1xm0A2 ASN 23 HD21 -0.01 -0.01 0.05 -0.04 7.03 7.01 1xm0A2 ASN 23 HD22 -0.01 -0.02 -0.04 -0.04 7.74 7.64 1xm0A2 GLY 24 H -0.01 0.01 0.19 -0.55 8.43 8.07 1xm0A2 GLY 24 HA2 -0.02 0.12 0.43 -0.51 4.01 4.03 1xm0A2 GLY 24 HA3 -0.02 -0.02 0.30 -0.51 4.01 3.76 1xm0A2 THR 25 H -0.05 0.09 0.11 -0.55 8.28 7.88 1xm0A2 THR 25 HA -0.07 0.10 0.66 -0.75 4.39 4.32 1xm0A2 THR 25 HB -0.11 0.04 -0.02 -0.04 4.32 4.19 1xm0A2 THR 25 HG23 -0.13 -0.00 0.01 -0.04 1.22 1.06 1xm0A2 GLU 26 H -0.09 0.11 0.11 -0.55 8.60 8.19 1xm0A2 GLU 26 HA -0.12 0.09 0.44 -0.75 4.29 3.95 1xm0A2 GLU 26 HB2 -0.15 -0.10 -0.03 -0.04 2.09 1.77 1xm0A2 GLU 26 HB3 -0.09 0.03 0.03 -0.04 1.99 1.91 1xm0A2 GLU 26 HG2 -0.07 -0.10 -0.03 -0.04 2.34 2.10 1xm0A2 GLU 26 HG3 -0.07 0.08 0.07 -0.04 2.34 2.38 1xm0A2 PRO 27 HA -0.09 0.06 0.32 -0.51 4.44 4.22 1xm0A2 PRO 27 HB2 -0.44 -0.03 0.03 -0.04 2.28 1.80 1xm0A2 PRO 27 HB3 -0.10 0.02 0.09 -0.04 2.02 1.98 1xm0A2 PRO 27 HG2 -0.97 -0.06 0.09 -0.04 2.03 1.05 1xm0A2 PRO 27 HG3 -0.81 -0.00 0.08 -0.04 2.03 1.25 1xm0A2 PRO 27 HD2 -0.25 0.02 0.22 -0.04 3.68 3.63 1xm0A2 PRO 27 HD3 -0.16 0.19 0.18 -0.04 3.65 3.81 1xm0A2 PRO 28 HA -0.07 -0.04 0.27 -0.51 4.44 4.08 1xm0A2 PRO 28 HB2 -0.12 0.09 -0.19 -0.04 2.28 2.02 1xm0A2 PRO 28 HB3 -0.14 -0.09 -0.01 -0.04 2.02 1.74 1xm0A2 PRO 28 HG2 -0.13 0.10 -0.11 -0.04 2.03 1.84 1xm0A2 PRO 28 HG3 -0.14 -0.25 0.05 -0.04 2.03 1.64 1xm0A2 PRO 28 HD2 -0.28 0.07 -0.23 -0.04 3.68 3.20 1xm0A2 PRO 28 HD3 -0.31 0.08 0.05 -0.04 3.65 3.43 1xm0A2 PHE 29 H -0.00 -0.08 0.10 -0.55 8.34 7.81 1xm0A2 PHE 29 HA -0.08 0.34 0.97 -0.75 4.62 5.10 1xm0A2 PHE 29 HB2 -0.11 -0.06 0.08 -0.04 3.15 3.02 1xm0A2 PHE 29 HB3 -0.10 0.01 -0.03 -0.04 3.06 2.90 1xm0A2 PHE 29 HD2 -0.05 -0.01 -0.05 -0.04 7.28 7.14 1xm0A2 PHE 29 HE2 -0.02 -0.01 -0.00 -0.04 7.38 7.30 1xm0A2 PHE 29 HZ -0.02 -0.02 0.00 -0.04 7.32 7.24 1xm0A2 GLN 30 H -0.12 0.01 -0.00 -0.55 8.47 7.81 1xm0A2 GLN 30 HA -0.06 0.09 0.43 -0.75 4.36 4.07 1xm0A2 GLN 30 HB2 0.06 0.15 -0.29 -0.04 2.15 2.03 1xm0A2 GLN 30 HB3 -0.07 -0.01 0.14 -0.04 2.02 2.04 1xm0A2 GLN 30 HG2 0.11 0.01 0.04 -0.04 2.40 2.52 1xm0A2 GLN 30 HG3 0.15 -0.05 0.02 -0.04 2.39 2.48 1xm0A2 GLN 30 HE21 0.10 -0.02 0.02 -0.04 6.97 7.03 1xm0A2 GLN 30 HE22 0.09 0.01 0.03 -0.04 7.69 7.78 1xm0A2 ASN 31 H -0.37 0.07 -0.02 -0.55 8.53 7.67 1xm0A2 ASN 31 HA -1.91 0.05 0.31 -0.75 4.76 2.45 1xm0A2 ASN 31 HB2 -2.00 0.24 0.26 -0.04 2.88 1.34 1xm0A2 ASN 31 HB3 -3.78 0.25 0.48 -0.04 2.79 -0.31 1xm0A2 ASN 31 HD21 -0.82 0.07 0.05 -0.04 7.03 6.29 1xm0A2 ASN 31 HD22 -0.39 -0.06 -0.04 -0.04 7.74 7.22 1xm0A2 GLU 32 H -0.23 0.26 0.12 -0.55 8.60 8.21 1xm0A2 GLU 32 HA -0.17 0.09 0.56 -0.75 4.29 4.02 1xm0A2 GLU 32 HB2 0.01 -0.29 0.26 -0.04 2.09 2.03 1xm0A2 GLU 32 HB3 -0.04 0.08 0.09 -0.04 1.99 2.07 1xm0A2 GLU 32 HG2 0.33 -0.10 0.06 -0.04 2.34 2.59 1xm0A2 GLU 32 HG3 0.21 0.26 -0.13 -0.04 2.34 2.64 1xm0A2 TYR 33 H -0.21 0.03 -0.24 -0.55 8.29 7.31 1xm0A2 TYR 33 HA -0.05 0.26 0.71 -0.75 4.56 4.73 1xm0A2 TYR 33 HB2 -0.42 0.06 0.06 -0.04 3.06 2.72 1xm0A2 TYR 33 HB3 -0.39 0.12 -0.05 -0.04 2.98 2.62 1xm0A2 TYR 33 HD2 0.22 -0.01 -0.10 -0.04 7.15 7.22 1xm0A2 TYR 33 HE2 0.10 0.02 -0.07 -0.04 6.85 6.85 1xm0A2 TRP 34 H -0.26 0.09 -0.74 -0.55 7.97 6.51 1xm0A2 TRP 34 HA -0.03 0.16 0.60 -0.75 4.62 4.59 1xm0A2 TRP 34 HB2 -0.09 0.01 0.10 -0.04 3.23 3.21 1xm0A2 TRP 34 HB3 -0.05 0.12 -0.05 -0.04 3.23 3.22 1xm0A2 TRP 34 HD1 -1.50 -0.20 -0.34 -0.04 7.22 5.13 1xm0A2 TRP 34 HE1 -1.25 0.00 -0.07 -0.04 10.20 8.84 1xm0A2 TRP 34 HE3 -0.07 -0.02 0.06 -0.04 7.59 7.52 1xm0A2 TRP 34 HZ2 -0.07 -0.02 -0.07 -0.04 7.44 7.24 1xm0A2 TRP 34 HZ3 -0.03 -0.01 0.05 -0.04 7.13 7.10 1xm0A2 TRP 34 HH2 -0.02 0.00 0.05 -0.04 7.19 7.18 1xm0A2 ASP 35 H -0.30 0.22 -0.19 -0.55 8.40 7.59 1xm0A2 ASP 35 HA -0.18 0.19 0.75 -0.75 4.63 4.63 1xm0A2 ASP 35 HB2 -0.21 -0.01 0.15 -0.04 2.71 2.59 1xm0A2 ASP 35 HB3 -0.33 0.12 -0.09 -0.04 2.70 2.36 1xm0A2 HIS 36 H 0.07 0.06 -0.22 -0.55 8.41 7.78 1xm0A2 HIS 36 HA 0.06 0.01 0.29 -0.75 4.63 4.24 1xm0A2 HIS 36 HB2 0.13 0.01 0.03 -0.04 3.26 3.40 1xm0A2 HIS 36 HB3 0.06 0.18 0.24 -0.04 3.20 3.64 1xm0A2 HIS 36 HD2 0.08 0.05 -0.05 -0.04 6.97 7.00 1xm0A2 HIS 36 HE1 0.07 0.07 -0.26 -0.04 7.75 7.59 1xm0A2 LYS 37 H 0.16 0.07 0.00 -0.55 8.42 8.10 1xm0A2 LYS 37 HA 0.16 0.08 0.28 -0.75 4.32 4.08 1xm0A2 LYS 37 HB2 0.12 -0.03 0.15 -0.04 1.87 2.07 1xm0A2 LYS 37 HB3 0.12 0.05 0.17 -0.04 1.79 2.09 1xm0A2 LYS 37 HG2 0.14 0.02 0.05 -0.04 1.46 1.63 1xm0A2 LYS 37 HG3 0.11 -0.02 0.06 -0.04 1.46 1.57 1xm0A2 LYS 37 HD2 0.09 0.02 0.02 -0.04 1.69 1.77 1xm0A2 LYS 37 HD3 0.09 -0.02 0.04 -0.04 1.68 1.75 1xm0A2 LYS 37 HE2 0.10 0.03 0.02 -0.04 2.99 3.10 1xm0A2 LYS 37 HE3 0.09 0.02 0.01 -0.04 2.99 3.07 1xm0A2 GLU 38 H 0.13 0.00 0.07 -0.55 8.60 8.26 1xm0A2 GLU 38 HA 0.12 -0.02 0.32 -0.75 4.29 3.95 1xm0A2 GLU 38 HB2 0.13 -0.04 -0.34 -0.04 2.09 1.79 1xm0A2 GLU 38 HB3 0.11 0.13 -0.08 -0.04 1.99 2.11 1xm0A2 GLU 38 HG2 -0.02 -0.10 0.15 -0.04 2.34 2.34 1xm0A2 GLU 38 HG3 0.06 0.01 0.09 -0.04 2.34 2.45 1xm0A2 GLU 39 H 0.01 0.11 0.21 -0.55 8.60 8.39 1xm0A2 GLU 39 HA 0.42 0.25 0.55 -0.75 4.29 4.76 1xm0A2 GLU 39 HB2 0.06 -0.06 0.04 -0.04 2.09 2.09 1xm0A2 GLU 39 HB3 0.18 0.10 0.23 -0.04 1.99 2.45 1xm0A2 GLU 39 HG2 0.15 0.24 -0.53 -0.04 2.34 2.16 1xm0A2 GLU 39 HG3 0.09 -0.16 -0.24 -0.04 2.34 2.00 1xm0A2 GLY 40 H 0.03 0.24 0.19 -0.55 8.43 8.34 1xm0A2 GLY 40 HA2 -0.15 -0.02 0.40 -0.51 4.01 3.73 1xm0A2 GLY 40 HA3 -0.29 0.13 0.86 -0.51 4.01 4.20 1xm0A2 LEU 41 H -0.32 0.43 0.17 -0.55 8.37 8.10 1xm0A2 LEU 41 HA 0.07 0.31 1.44 -0.75 4.35 5.42 1xm0A2 LEU 41 HB2 0.12 -0.08 0.04 -0.04 1.64 1.68 1xm0A2 LEU 41 HB3 -0.11 0.12 -0.10 -0.04 1.64 1.51 1xm0A2 LEU 41 HG -0.16 -0.06 -0.02 -0.04 1.64 1.36 1xm0A2 LEU 41 HD13 -0.37 -0.02 -0.09 -0.04 0.93 0.41 1xm0A2 LEU 41 HD23 -0.46 0.00 -0.03 -0.04 0.89 0.36 1xm0A2 TYR 42 H 0.31 1.12 0.45 -0.55 8.29 9.61 1xm0A2 TYR 42 HA 0.39 0.19 0.65 -0.75 4.56 5.05 1xm0A2 TYR 42 HB2 0.27 -0.19 0.12 -0.04 3.06 3.21 1xm0A2 TYR 42 HB3 0.22 0.05 -0.15 -0.04 2.98 3.07 1xm0A2 TYR 42 HD2 0.26 -0.06 -0.35 -0.04 7.15 6.97 1xm0A2 TYR 42 HE2 -0.01 0.03 -0.16 -0.04 6.85 6.66 1xm0A2 VAL 43 H 0.15 0.31 0.20 -0.55 8.24 8.36 1xm0A2 VAL 43 HA -0.06 0.05 0.82 -0.75 4.13 4.18 1xm0A2 VAL 43 HB 0.05 -0.29 0.07 -0.04 2.12 1.91 1xm0A2 VAL 43 HG13 0.01 0.04 -0.99 -0.04 0.97 -0.02 1xm0A2 VAL 43 HG23 0.13 -0.04 -0.35 -0.04 0.95 0.65 1xm0A2 ASP 44 H -0.22 0.61 0.20 -0.55 8.40 8.44 1xm0A2 ASP 44 HA -0.29 -0.03 0.47 -0.75 4.63 4.02 1xm0A2 ASP 44 HB2 -0.92 -0.08 -0.06 -0.04 2.71 1.61 1xm0A2 ASP 44 HB3 -0.36 0.02 -0.03 -0.04 2.70 2.30 1xm0A2 ILE 45 H -0.19 0.33 0.32 -0.55 8.25 8.17 1xm0A2 ILE 45 HA -0.05 -0.04 0.09 -0.75 4.18 3.42 1xm0A2 ILE 45 HB -0.01 0.26 0.29 -0.04 1.89 2.39 1xm0A2 ILE 45 HG12 -0.02 0.08 0.14 -0.04 1.49 1.65 1xm0A2 ILE 45 HG13 -0.01 -0.03 -0.00 -0.04 1.21 1.12 1xm0A2 ILE 45 HG23 -0.16 -0.06 -0.10 -0.04 0.93 0.58 1xm0A2 ILE 45 HD13 0.02 -0.01 0.15 -0.04 0.88 1.00 1xm0A2 VAL 46 H -0.09 0.03 -0.56 -0.55 8.24 7.07 1xm0A2 VAL 46 HA -0.05 0.15 0.76 -0.75 4.13 4.24 1xm0A2 VAL 46 HB -0.07 0.06 0.16 -0.04 2.12 2.22 1xm0A2 VAL 46 HG13 -0.02 -0.07 0.23 -0.04 0.97 1.06 1xm0A2 VAL 46 HG23 -0.11 -0.04 -0.28 -0.04 0.95 0.48 1xm0A2 SER 47 H -0.02 0.08 -0.19 -0.55 8.46 7.78 1xm0A2 SER 47 HA 0.00 -0.00 0.26 -0.75 4.49 4.00 1xm0A2 SER 47 HB2 -0.01 0.03 0.23 -0.04 3.95 4.15 1xm0A2 SER 47 HB3 -0.01 -0.02 0.07 -0.04 3.93 3.93 1xm0A2 GLY 48 H 0.00 0.78 0.59 -0.55 8.43 9.26 1xm0A2 GLY 48 HA2 0.02 0.14 0.71 -0.51 4.01 4.37 1xm0A2 GLY 48 HA3 0.03 0.04 0.36 -0.51 4.01 3.92 1xm0A2 LYS 49 H 0.02 0.22 0.03 -0.55 8.42 8.14 1xm0A2 LYS 49 HA 0.08 0.05 0.42 -0.75 4.32 4.12 1xm0A2 LYS 49 HB2 -0.02 -0.03 0.22 -0.04 1.87 2.00 1xm0A2 LYS 49 HB3 -0.09 0.08 0.18 -0.04 1.79 1.92 1xm0A2 LYS 49 HG2 -0.06 0.08 0.06 -0.04 1.46 1.50 1xm0A2 LYS 49 HG3 0.03 -0.04 0.11 -0.04 1.46 1.51 1xm0A2 LYS 49 HD2 -0.04 -0.04 0.10 -0.04 1.69 1.67 1xm0A2 LYS 49 HD3 -0.04 0.15 0.12 -0.04 1.68 1.88 1xm0A2 LYS 49 HE2 0.00 -0.07 0.11 -0.04 2.99 3.00 1xm0A2 LYS 49 HE3 0.02 0.00 0.08 -0.04 2.99 3.05 1xm0A2 PRO 50 HA -0.16 0.11 0.70 -0.51 4.44 4.58 1xm0A2 PRO 50 HB2 -0.72 -0.16 0.19 -0.04 2.28 1.55 1xm0A2 PRO 50 HB3 -0.88 0.05 0.05 -0.04 2.02 1.20 1xm0A2 PRO 50 HG2 -1.06 -0.05 -0.01 -0.04 2.03 0.87 1xm0A2 PRO 50 HG3 -1.25 -0.01 0.04 -0.04 2.03 0.78 1xm0A2 PRO 50 HD2 0.05 -0.01 0.20 -0.04 3.68 3.88 1xm0A2 PRO 50 HD3 0.36 0.43 0.25 -0.04 3.65 4.65 1xm0A2 LEU 51 H -0.40 0.28 0.31 -0.55 8.37 8.01 1xm0A2 LEU 51 HA -0.42 -0.01 0.25 -0.75 4.35 3.42 1xm0A2 LEU 51 HB2 -0.59 0.15 -0.36 -0.04 1.64 0.80 1xm0A2 LEU 51 HB3 -1.93 -0.02 -0.26 -0.04 1.64 -0.60 1xm0A2 LEU 51 HG -0.37 0.04 -0.02 -0.04 1.64 1.25 1xm0A2 LEU 51 HD13 -0.38 0.04 0.02 -0.04 0.93 0.56 1xm0A2 LEU 51 HD23 -0.20 -0.01 -0.12 -0.04 0.89 0.52 1xm0A2 PHE 52 H -0.25 0.25 0.28 -0.55 8.34 8.07 1xm0A2 PHE 52 HA 0.07 0.19 0.77 -0.75 4.62 4.89 1xm0A2 PHE 52 HB2 0.08 -0.01 -0.05 -0.04 3.15 3.13 1xm0A2 PHE 52 HB3 0.16 0.06 0.01 -0.04 3.06 3.26 1xm0A2 PHE 52 HD2 -0.10 0.05 -0.20 -0.04 7.28 6.99 1xm0A2 PHE 52 HE2 0.09 0.04 -0.11 -0.04 7.38 7.35 1xm0A2 PHE 52 HZ 0.14 -0.06 -0.19 -0.04 7.32 7.17 1xm0A2 THR 53 H 0.27 0.12 0.16 -0.55 8.28 8.28 1xm0A2 THR 53 HA 0.09 0.46 1.22 -0.75 4.39 5.41 1xm0A2 THR 53 HB -0.45 -0.03 0.23 -0.04 4.32 4.04 1xm0A2 THR 53 HG23 -0.10 0.03 -0.18 -0.04 1.22 0.93 1xm0A2 SER 54 H -0.15 0.27 0.38 -0.55 8.46 8.41 1xm0A2 SER 54 HA 0.29 0.09 0.54 -0.75 4.49 4.65 1xm0A2 SER 54 HB2 0.09 0.10 0.10 -0.04 3.95 4.20 1xm0A2 SER 54 HB3 -0.02 -0.07 0.27 -0.04 3.93 4.07 1xm0A2 LYS 55 H -0.11 0.04 -0.21 -0.55 8.42 7.59 1xm0A2 LYS 55 HA 0.11 0.14 0.39 -0.75 4.32 4.21 1xm0A2 LYS 55 HB2 0.10 -0.02 0.09 -0.04 1.87 2.01 1xm0A2 LYS 55 HB3 0.09 -0.06 -0.03 -0.04 1.79 1.75 1xm0A2 LYS 55 HG2 0.11 0.04 0.11 -0.04 1.46 1.68 1xm0A2 LYS 55 HG3 0.23 0.02 0.04 -0.04 1.46 1.70 1xm0A2 LYS 55 HD2 0.10 0.05 0.01 -0.04 1.69 1.81 1xm0A2 LYS 55 HD3 0.15 0.01 0.00 -0.04 1.68 1.80 1xm0A2 LYS 55 HE2 0.03 -0.00 0.04 -0.04 2.99 3.02 1xm0A2 LYS 55 HE3 0.02 0.09 -0.04 -0.04 2.99 3.02 1xm0A2 ASP 56 H 0.22 0.49 -0.81 -0.55 8.40 7.75 1xm0A2 ASP 56 HA 0.33 0.11 0.27 -0.75 4.63 4.60 1xm0A2 ASP 56 HB2 0.12 0.05 -0.46 -0.04 2.71 2.38 1xm0A2 ASP 56 HB3 0.03 -0.16 0.25 -0.04 2.70 2.78 1xm0A2 LYS 57 H 0.12 -0.11 -0.42 -0.55 8.42 7.47 1xm0A2 LYS 57 HA 0.07 0.03 0.26 -0.75 4.32 3.93 1xm0A2 LYS 57 HB2 0.27 -0.14 0.14 -0.04 1.87 2.10 1xm0A2 LYS 57 HB3 0.18 0.12 0.26 -0.04 1.79 2.30 1xm0A2 LYS 57 HG2 0.10 -0.26 0.13 -0.04 1.46 1.39 1xm0A2 LYS 57 HG3 0.14 0.09 0.06 -0.04 1.46 1.71 1xm0A2 LYS 57 HD2 0.10 -0.00 0.03 -0.04 1.69 1.77 1xm0A2 LYS 57 HD3 0.10 0.03 -0.01 -0.04 1.68 1.76 1xm0A2 LYS 57 HE2 0.12 -0.06 -0.05 -0.04 2.99 2.95 1xm0A2 LYS 57 HE3 0.11 0.20 -0.07 -0.04 2.99 3.19 1xm0A2 PHE 58 H -0.03 -0.01 -0.29 -0.55 8.34 7.46 1xm0A2 PHE 58 HA -0.24 0.08 0.53 -0.75 4.62 4.23 1xm0A2 PHE 58 HB2 -0.85 -0.01 0.41 -0.04 3.15 2.66 1xm0A2 PHE 58 HB3 -0.87 -0.09 0.15 -0.04 3.06 2.21 1xm0A2 PHE 58 HD2 -0.58 -0.13 0.01 -0.04 7.28 6.55 1xm0A2 PHE 58 HE2 -0.25 -0.16 -0.05 -0.04 7.38 6.88 1xm0A2 PHE 58 HZ -0.19 -0.05 0.03 -0.04 7.32 7.08 1xm0A2 ASP 59 H -0.23 0.17 0.09 -0.55 8.40 7.88 1xm0A2 ASP 59 HA -0.25 -0.05 0.36 -0.75 4.63 3.94 1xm0A2 ASP 59 HB2 -0.12 -0.02 -0.10 -0.04 2.71 2.42 1xm0A2 ASP 59 HB3 -0.22 0.21 -0.00 -0.04 2.70 2.65 1xm0A2 SER 60 H -0.25 0.03 0.12 -0.55 8.46 7.81 1xm0A2 SER 60 HA -0.22 -0.04 0.36 -0.75 4.49 3.83 1xm0A2 SER 60 HB2 -0.36 0.20 -0.31 -0.04 3.95 3.44 1xm0A2 SER 60 HB3 -0.28 0.02 0.14 -0.04 3.93 3.76 1xm0A2 GLN 61 H -0.20 0.03 0.02 -0.55 8.47 7.78 1xm0A2 GLN 61 HA -0.13 0.20 0.62 -0.75 4.36 4.31 1xm0A2 GLN 61 HB2 -0.07 -0.04 0.11 -0.04 2.15 2.10 1xm0A2 GLN 61 HB3 0.02 -0.00 -0.07 -0.04 2.02 1.92 1xm0A2 GLN 61 HG2 0.06 -0.02 -0.06 -0.04 2.40 2.33 1xm0A2 GLN 61 HG3 0.11 0.11 -0.14 -0.04 2.39 2.44 1xm0A2 GLN 61 HE21 -0.08 0.03 0.01 -0.04 6.97 6.88 1xm0A2 GLN 61 HE22 -0.11 -0.05 0.02 -0.04 7.69 7.50 1xm0A2 CYS 62 H -0.03 0.27 -0.04 -0.55 8.50 8.15 1xm0A2 CYS 62 HA -0.05 -0.02 0.38 -0.75 4.58 4.13 1xm0A2 CYS 62 HB2 -0.10 0.07 -0.52 -0.04 2.97 2.38 1xm0A2 CYS 62 HB3 -0.11 0.01 0.01 -0.04 2.97 2.84 1xm0A2 GLY 63 H -0.05 0.16 0.03 -0.55 8.43 8.01 1xm0A2 GLY 63 HA2 -0.27 0.01 0.31 -0.51 4.01 3.56 1xm0A2 GLY 63 HA3 -0.28 0.21 0.99 -0.51 4.01 4.42 1xm0A2 TRP 64 H -0.07 0.21 0.08 -0.55 7.97 7.64 1xm0A2 TRP 64 HA 0.02 0.19 0.82 -0.75 4.62 4.90 1xm0A2 TRP 64 HB2 -0.13 -0.01 0.03 -0.04 3.23 3.08 1xm0A2 TRP 64 HB3 0.05 0.09 -0.06 -0.04 3.23 3.27 1xm0A2 TRP 64 HD1 0.06 0.06 -0.04 -0.04 7.22 7.27 1xm0A2 TRP 64 HE1 0.06 -0.00 -0.04 -0.04 10.20 10.17 1xm0A2 TRP 64 HE3 -0.50 0.01 -0.01 -0.04 7.59 7.04 1xm0A2 TRP 64 HZ2 0.05 -0.00 -0.01 -0.04 7.44 7.44 1xm0A2 TRP 64 HZ3 -0.14 0.00 0.00 -0.04 7.13 6.95 1xm0A2 TRP 64 HH2 0.06 -0.00 0.00 -0.04 7.19 7.20 1xm0A2 PRO 65 HA -0.13 0.04 0.39 -0.51 4.44 4.23 1xm0A2 PRO 65 HB2 -0.06 0.00 -0.07 -0.04 2.28 2.11 1xm0A2 PRO 65 HB3 -0.00 -0.02 0.02 -0.04 2.02 1.97 1xm0A2 PRO 65 HG2 0.09 0.04 0.09 -0.04 2.03 2.20 1xm0A2 PRO 65 HG3 0.14 0.01 0.04 -0.04 2.03 2.18 1xm0A2 PRO 65 HD2 0.28 0.09 0.17 -0.04 3.68 4.19 1xm0A2 PRO 65 HD3 0.25 0.17 0.17 -0.04 3.65 4.20 1xm0A2 SER 66 H -0.65 0.26 0.16 -0.55 8.46 7.69 1xm0A2 SER 66 HA -0.29 0.07 0.38 -0.75 4.49 3.89 1xm0A2 SER 66 HB2 -0.48 0.04 -0.18 -0.04 3.95 3.29 1xm0A2 SER 66 HB3 -0.19 -0.02 -0.15 -0.04 3.93 3.53 1xm0A2 PHE 67 H -0.27 0.23 -0.10 -0.55 8.34 7.65 1xm0A2 PHE 67 HA -0.76 0.23 1.00 -0.75 4.62 4.34 1xm0A2 PHE 67 HB2 -1.01 0.05 0.16 -0.04 3.15 2.31 1xm0A2 PHE 67 HB3 -2.64 -0.07 -0.04 -0.04 3.06 0.27 1xm0A2 PHE 67 HD2 -0.79 -0.12 -0.29 -0.04 7.28 6.04 1xm0A2 PHE 67 HE2 -0.51 -0.09 -0.05 -0.04 7.38 6.69 1xm0A2 PHE 67 HZ 0.04 -0.04 -0.02 -0.04 7.32 7.25 1xm0A2 THR 68 H -0.20 0.83 0.49 -0.55 8.28 8.85 1xm0A2 THR 68 HA 0.31 -0.06 0.45 -0.75 4.39 4.33 1xm0A2 THR 68 HB 0.75 0.13 0.50 -0.04 4.32 5.66 1xm0A2 THR 68 HG23 0.09 -0.05 -0.32 -0.04 1.22 0.90 1xm0A2 LYS 69 H 0.12 0.15 0.06 -0.55 8.42 8.19 1xm0A2 LYS 69 HA 0.04 0.06 0.47 -0.75 4.32 4.14 1xm0A2 LYS 69 HB2 0.08 0.08 -0.03 -0.04 1.87 1.95 1xm0A2 LYS 69 HB3 0.06 -0.08 0.15 -0.04 1.79 1.88 1xm0A2 LYS 69 HG2 0.03 -0.16 0.15 -0.04 1.46 1.44 1xm0A2 LYS 69 HG3 0.07 0.18 0.16 -0.04 1.46 1.83 1xm0A2 LYS 69 HD2 0.03 -0.10 0.02 -0.04 1.69 1.60 1xm0A2 LYS 69 HD3 0.01 -0.07 0.03 -0.04 1.68 1.61 1xm0A2 LYS 69 HE2 -0.05 -0.13 0.09 -0.04 2.99 2.86 1xm0A2 LYS 69 HE3 -0.06 -0.11 -0.01 -0.04 2.99 2.76 1xm0A2 PRO 70 HA 0.07 0.15 0.75 -0.51 4.44 4.89 1xm0A2 PRO 70 HB2 0.08 0.06 0.12 -0.04 2.28 2.50 1xm0A2 PRO 70 HB3 0.06 0.02 0.05 -0.04 2.02 2.11 1xm0A2 PRO 70 HG2 0.10 0.05 -0.09 -0.04 2.03 2.05 1xm0A2 PRO 70 HG3 0.08 0.06 0.03 -0.04 2.03 2.15 1xm0A2 PRO 70 HD2 0.12 0.04 0.05 -0.04 3.68 3.84 1xm0A2 PRO 70 HD3 0.09 0.19 0.05 -0.04 3.65 3.94 1xm0A2 ILE 71 H 0.14 0.06 -0.04 -0.55 8.25 7.86 1xm0A2 ILE 71 HA 0.10 0.20 0.93 -0.75 4.18 4.65 1xm0A2 ILE 71 HB 0.07 0.02 -0.04 -0.04 1.89 1.90 1xm0A2 ILE 71 HG12 0.03 0.04 -0.34 -0.04 1.49 1.18 1xm0A2 ILE 71 HG13 -0.03 -0.05 -0.21 -0.04 1.21 0.88 1xm0A2 ILE 71 HG23 0.16 0.00 0.05 -0.04 0.93 1.10 1xm0A2 ILE 71 HD13 -0.14 -0.06 -0.23 -0.04 0.88 0.40 1xm0A2 GLU 72 H 0.09 0.26 0.07 -0.55 8.60 8.47 1xm0A2 GLU 72 HA 0.07 0.12 0.64 -0.75 4.29 4.37 1xm0A2 GLU 72 HB2 0.17 -0.05 -0.04 -0.04 2.09 2.13 1xm0A2 GLU 72 HB3 0.32 0.10 -0.17 -0.04 1.99 2.20 1xm0A2 GLU 72 HG2 0.12 0.03 -0.15 -0.04 2.34 2.29 1xm0A2 GLU 72 HG3 0.09 -0.03 0.12 -0.04 2.34 2.48 1xm0A2 GLU 73 H -0.17 0.23 -0.04 -0.55 8.60 8.08 1xm0A2 GLU 73 HA 0.01 0.19 0.87 -0.75 4.29 4.61 1xm0A2 GLU 73 HB2 -0.12 0.09 0.16 -0.04 2.09 2.18 1xm0A2 GLU 73 HB3 -0.01 -0.00 0.09 -0.04 1.99 2.03 1xm0A2 GLU 73 HG2 -0.10 -0.14 -0.38 -0.04 2.34 1.67 1xm0A2 GLU 73 HG3 -0.24 0.13 -0.16 -0.04 2.34 2.02 1xm0A2 GLU 74 H 0.02 0.22 -0.39 -0.55 8.60 7.90 1xm0A2 GLU 74 HA 0.03 0.02 0.29 -0.75 4.29 3.88 1xm0A2 GLU 74 HB2 0.01 0.06 -0.20 -0.04 2.09 1.91 1xm0A2 GLU 74 HB3 0.02 -0.08 0.10 -0.04 1.99 1.99 1xm0A2 GLU 74 HG2 0.02 0.03 0.00 -0.04 2.34 2.35 1xm0A2 GLU 74 HG3 0.03 0.02 0.02 -0.04 2.34 2.37 1xm0A2 VAL 75 H 0.04 0.16 0.03 -0.55 8.24 7.92 1xm0A2 VAL 75 HA 0.02 0.42 0.98 -0.75 4.13 4.80 1xm0A2 VAL 75 HB 0.00 -0.00 -0.14 -0.04 2.12 1.94 1xm0A2 VAL 75 HG13 0.06 0.02 -0.43 -0.04 0.97 0.58 1xm0A2 VAL 75 HG23 -0.02 -0.05 -0.19 -0.04 0.95 0.66 1xm0A2 GLU 76 H 0.02 0.76 0.25 -0.55 8.60 9.09 1xm0A2 GLU 76 HA 0.03 0.11 0.81 -0.75 4.29 4.48 1xm0A2 GLU 76 HB2 0.02 0.05 -0.03 -0.04 2.09 2.08 1xm0A2 GLU 76 HB3 0.01 0.11 -0.00 -0.04 1.99 2.06 1xm0A2 GLU 76 HG2 0.02 -0.02 -0.11 -0.04 2.34 2.20 1xm0A2 GLU 76 HG3 0.02 0.01 -0.16 -0.04 2.34 2.17 1xm0A2 GLU 77 H 0.01 0.06 0.16 -0.55 8.60 8.28 1xm0A2 GLU 77 HA -0.00 0.55 0.79 -0.75 4.29 4.87 1xm0A2 GLU 77 HB2 -0.01 -0.05 0.09 -0.04 2.09 2.09 1xm0A2 GLU 77 HB3 -0.02 -0.02 0.05 -0.04 1.99 1.96 1xm0A2 GLU 77 HG2 -0.01 -0.01 -0.05 -0.04 2.34 2.23 1xm0A2 GLU 77 HG3 0.01 0.05 -0.21 -0.04 2.34 2.16 1xm0A2 LYS 78 H -0.03 0.24 0.40 -0.55 8.42 8.48 1xm0A2 LYS 78 HA -0.02 0.15 0.97 -0.75 4.32 4.68 1xm0A2 LYS 78 HB2 -0.02 0.11 -0.18 -0.04 1.87 1.75 1xm0A2 LYS 78 HB3 -0.02 0.01 -0.08 -0.04 1.79 1.65 1xm0A2 LYS 78 HG2 -0.01 0.01 0.05 -0.04 1.46 1.47 1xm0A2 LYS 78 HG3 -0.01 0.02 0.04 -0.04 1.46 1.48 1xm0A2 LYS 78 HD2 -0.00 -0.02 -0.11 -0.04 1.69 1.52 1xm0A2 LYS 78 HD3 -0.01 0.05 -0.11 -0.04 1.68 1.58 1xm0A2 LYS 78 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.90 1xm0A2 LYS 78 HE3 -0.00 0.03 -0.02 -0.04 2.99 2.95 1xm0A2 LEU 79 H -0.02 0.14 0.17 -0.55 8.37 8.11 1xm0A2 LEU 79 HA -0.04 0.16 0.87 -0.75 4.35 4.58 1xm0A2 LEU 79 HB2 -0.02 -0.02 0.07 -0.04 1.64 1.63 1xm0A2 LEU 79 HB3 -0.02 -0.03 0.15 -0.04 1.64 1.70 1xm0A2 LEU 79 HG -0.02 0.11 -0.30 -0.04 1.64 1.39 1xm0A2 LEU 79 HD13 -0.02 0.03 0.09 -0.04 0.93 0.99 1xm0A2 LEU 79 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.79 1xm0A2 ASP 80 H -0.05 0.18 0.29 -0.55 8.40 8.27 1xm0A2 ASP 80 HA -0.03 0.10 0.75 -0.75 4.63 4.70 1xm0A2 ASP 80 HB2 -0.08 0.04 0.11 -0.04 2.71 2.74 1xm0A2 ASP 80 HB3 -0.06 0.07 0.13 -0.04 2.70 2.79 1xm0A2 THR 81 H -0.02 0.10 0.12 -0.55 8.28 7.94 1xm0A2 THR 81 HA -0.00 0.14 0.41 -0.75 4.39 4.18 1xm0A2 THR 81 HB -0.01 -0.01 0.21 -0.04 4.32 4.47 1xm0A2 THR 81 HG23 -0.00 0.04 0.08 -0.04 1.22 1.29 1xm0A2 SER 82 H 0.00 0.13 0.12 -0.55 8.46 8.17 1xm0A2 SER 82 HA 0.02 0.04 0.42 -0.75 4.49 4.22 1xm0A2 SER 82 HB2 -0.00 -0.23 0.15 -0.04 3.95 3.83 1xm0A2 SER 82 HB3 -0.01 0.09 0.06 -0.04 3.93 4.03 1xm0A2 HIS 83 H 0.02 0.28 0.38 -0.55 8.41 8.55 1xm0A2 HIS 83 HA -0.03 0.09 0.26 -0.75 4.63 4.19 1xm0A2 HIS 83 HB2 -0.02 0.03 0.13 -0.04 3.26 3.37 1xm0A2 HIS 83 HB3 -0.02 0.01 0.22 -0.04 3.20 3.37 1xm0A2 HIS 83 HD2 -0.03 0.01 0.03 -0.04 6.97 6.95 1xm0A2 HIS 83 HE1 -0.01 -0.04 -0.01 -0.04 7.75 7.65 1xm0A2 GLY 84 H -0.01 0.01 -0.11 -0.55 8.43 7.78 1xm0A2 GLY 84 HA2 -0.12 0.07 0.37 -0.51 4.01 3.81 1xm0A2 GLY 84 HA3 -0.06 -0.01 0.32 -0.51 4.01 3.76 1xm0A2 MET 85 H -0.08 0.04 -0.02 -0.55 8.47 7.87 1xm0A2 MET 85 HA -0.11 0.19 0.86 -0.75 4.52 4.71 1xm0A2 MET 85 HB2 -0.09 -0.05 0.05 -0.04 2.15 2.03 1xm0A2 MET 85 HB3 -0.13 0.03 -0.12 -0.04 2.03 1.77 1xm0A2 MET 85 HG2 -0.08 0.01 -0.04 -0.04 2.63 2.48 1xm0A2 MET 85 HG3 -0.07 0.08 -0.05 -0.04 2.56 2.48 1xm0A2 MET 85 HE3 -0.05 0.01 -0.03 -0.04 2.10 1.98 1xm0A2 ILE 86 H -0.14 0.19 0.11 -0.55 8.25 7.86 1xm0A2 ILE 86 HA -0.11 0.20 1.03 -0.75 4.18 4.54 1xm0A2 ILE 86 HB -0.09 0.08 -0.06 -0.04 1.89 1.79 1xm0A2 ILE 86 HG12 -0.09 -0.02 -0.17 -0.04 1.49 1.16 1xm0A2 ILE 86 HG13 -0.06 0.03 0.09 -0.04 1.21 1.23 1xm0A2 ILE 86 HG23 -0.11 -0.01 0.10 -0.04 0.93 0.87 1xm0A2 ILE 86 HD13 -0.02 -0.01 -0.00 -0.04 0.88 0.81 1xm0A2 ARG 87 H -0.15 0.24 0.20 -0.55 8.46 8.20 1xm0A2 ARG 87 HA -0.28 0.15 0.76 -0.75 4.34 4.21 1xm0A2 ARG 87 HB2 -0.73 0.01 0.07 -0.04 1.90 1.21 1xm0A2 ARG 87 HB3 -0.52 0.05 -0.18 -0.04 1.80 1.11 1xm0A2 ARG 87 HG2 -0.22 -0.01 -0.10 -0.04 1.67 1.30 1xm0A2 ARG 87 HG3 -0.37 0.06 -0.16 -0.04 1.67 1.16 1xm0A2 ARG 87 HD2 -0.22 -0.13 -0.56 -0.04 3.22 2.27 1xm0A2 ARG 87 HD3 -0.17 0.03 -0.16 -0.04 3.22 2.88 1xm0A2 THR 88 H -0.20 0.17 0.22 -0.55 8.28 7.93 1xm0A2 THR 88 HA -0.09 0.22 0.92 -0.75 4.39 4.69 1xm0A2 THR 88 HB -0.10 0.13 0.30 -0.04 4.32 4.61 1xm0A2 THR 88 HG23 -0.04 -0.00 -0.07 -0.04 1.22 1.06 1xm0A2 GLU 89 H -0.05 0.41 0.41 -0.55 8.60 8.81 1xm0A2 GLU 89 HA -0.04 0.56 1.05 -0.75 4.29 5.10 1xm0A2 GLU 89 HB2 -0.03 -0.17 0.03 -0.04 2.09 1.87 1xm0A2 GLU 89 HB3 -0.04 0.37 0.20 -0.04 1.99 2.47 1xm0A2 GLU 89 HG2 -0.08 -0.07 -0.12 -0.04 2.34 2.02 1xm0A2 GLU 89 HG3 -0.05 -0.01 -0.26 -0.04 2.34 1.98 1xm0A2 VAL 90 H -0.08 0.60 -0.31 -0.55 8.24 7.90 1xm0A2 VAL 90 HA -0.03 0.56 0.86 -0.75 4.13 4.77 1xm0A2 VAL 90 HB 0.01 0.01 -0.26 -0.04 2.12 1.85 1xm0A2 VAL 90 HG13 0.04 -0.06 -0.47 -0.04 0.97 0.44 1xm0A2 VAL 90 HG23 -0.73 -0.05 -0.34 -0.04 0.95 -0.21 1xm0A2 ARG 91 H -0.00 0.54 0.21 -0.55 8.46 8.66 1xm0A2 ARG 91 HA 0.09 0.28 0.80 -0.75 4.34 4.76 1xm0A2 ARG 91 HB2 0.03 -0.06 0.10 -0.04 1.90 1.93 1xm0A2 ARG 91 HB3 0.02 0.12 -0.08 -0.04 1.80 1.82 1xm0A2 ARG 91 HG2 0.00 0.04 -0.25 -0.04 1.67 1.42 1xm0A2 ARG 91 HG3 0.01 -0.24 0.01 -0.04 1.67 1.41 1xm0A2 ARG 91 HD2 0.01 -0.08 -0.17 -0.04 3.22 2.94 1xm0A2 ARG 91 HD3 0.01 0.16 -0.25 -0.04 3.22 3.11 1xm0A2 SER 92 H 0.05 -0.03 0.33 -0.55 8.46 8.27 1xm0A2 SER 92 HA 0.03 0.39 0.86 -0.75 4.49 5.02 1xm0A2 SER 92 HB2 0.01 -0.11 0.25 -0.04 3.95 4.06 1xm0A2 SER 92 HB3 0.01 -0.18 0.20 -0.04 3.93 3.92 1xm0A2 ARG 93 H 0.01 0.29 0.25 -0.55 8.46 8.46 1xm0A2 ARG 93 HA 0.01 0.12 0.41 -0.75 4.34 4.13 1xm0A2 ARG 93 HB2 0.01 0.02 -0.00 -0.04 1.90 1.89 1xm0A2 ARG 93 HB3 0.01 0.00 0.05 -0.04 1.80 1.83 1xm0A2 ARG 93 HG2 0.01 0.13 0.19 -0.04 1.67 1.96 1xm0A2 ARG 93 HG3 0.01 -0.15 0.14 -0.04 1.67 1.64 1xm0A2 ARG 93 HD2 0.01 -0.00 0.00 -0.04 3.22 3.20 1xm0A2 ARG 93 HD3 0.01 0.02 0.03 -0.04 3.22 3.24 1xm0A2 THR 94 H 0.01 0.06 0.02 -0.55 8.28 7.82 1xm0A2 THR 94 HA 0.01 0.07 0.39 -0.75 4.39 4.11 1xm0A2 THR 94 HB 0.00 -0.00 0.13 -0.04 4.32 4.41 1xm0A2 THR 94 HG23 0.00 -0.00 0.00 -0.04 1.22 1.18 1xm0A2 ALA 95 H 0.01 0.04 -0.51 -0.55 8.40 7.39 1xm0A2 ALA 95 HA 0.01 0.17 0.25 -0.75 4.34 4.01 1xm0A2 ALA 95 HB3 0.00 0.01 -0.11 -0.04 1.41 1.27 1xm0A2 ASP 96 H 0.01 0.19 0.07 -0.55 8.40 8.12 1xm0A2 ASP 96 HA 0.02 0.17 0.53 -0.75 4.63 4.59 1xm0A2 ASP 96 HB2 0.00 0.09 0.14 -0.04 2.71 2.90 1xm0A2 ASP 96 HB3 0.01 0.01 0.07 -0.04 2.70 2.74 1xm0A2 SER 97 H 0.01 0.27 -1.06 -0.55 8.46 7.14 1xm0A2 SER 97 HA -0.01 0.06 0.36 -0.75 4.49 4.15 1xm0A2 SER 97 HB2 -0.00 -0.08 0.10 -0.04 3.95 3.93 1xm0A2 SER 97 HB3 -0.01 -0.01 0.11 -0.04 3.93 3.97 1xm0A2 HIS 98 H 0.09 -0.13 0.09 -0.55 8.41 7.91 1xm0A2 HIS 98 HA -0.02 0.03 0.52 -0.75 4.63 4.41 1xm0A2 HIS 98 HB2 -0.04 -0.04 -0.10 -0.04 3.26 3.04 1xm0A2 HIS 98 HB3 -0.02 0.03 -0.62 -0.04 3.20 2.55 1xm0A2 HIS 98 HD2 0.00 -0.20 0.22 -0.04 6.97 6.95 1xm0A2 HIS 98 HE1 -0.11 0.01 -0.13 -0.04 7.75 7.47 1xm0A2 LEU 99 H 0.26 -0.16 0.33 -0.55 8.37 8.25 1xm0A2 LEU 99 HA 0.01 0.17 0.83 -0.75 4.35 4.61 1xm0A2 LEU 99 HB2 0.04 -0.10 0.08 -0.04 1.64 1.62 1xm0A2 LEU 99 HB3 0.00 -0.02 0.09 -0.04 1.64 1.67 1xm0A2 LEU 99 HG 0.00 -0.08 -0.00 -0.04 1.64 1.52 1xm0A2 LEU 99 HD13 0.01 0.09 -0.23 -0.04 0.93 0.76 1xm0A2 LEU 99 HD23 0.05 -0.00 0.05 -0.04 0.89 0.95 1xm0A2 GLY 100 H 0.02 -0.28 0.24 -0.55 8.43 7.87 1xm0A2 GLY 100 HA2 -0.03 0.05 0.44 -0.51 4.01 3.96 1xm0A2 GLY 100 HA3 -0.44 -0.01 0.25 -0.51 4.01 3.30 1xm0A2 HIS 101 H 0.05 0.35 0.27 -0.55 8.41 8.54 1xm0A2 HIS 101 HA -0.09 0.48 1.04 -0.75 4.63 5.30 1xm0A2 HIS 101 HB2 -0.07 0.02 -0.01 -0.04 3.26 3.17 1xm0A2 HIS 101 HB3 -0.03 -0.01 0.19 -0.04 3.20 3.29 1xm0A2 HIS 101 HD2 -0.07 -0.04 -0.03 -0.04 6.97 6.79 1xm0A2 HIS 101 HE1 -0.56 -0.01 0.03 -0.04 7.75 7.16 1xm0A2 VAL 102 H 0.11 0.50 0.27 -0.55 8.24 8.56 1xm0A2 VAL 102 HA -0.17 0.18 1.21 -0.75 4.13 4.59 1xm0A2 VAL 102 HB 0.19 -0.10 -0.14 -0.04 2.12 2.02 1xm0A2 VAL 102 HG13 0.02 0.02 -0.19 -0.04 0.97 0.77 1xm0A2 VAL 102 HG23 -0.58 -0.03 -0.25 -0.04 0.95 0.05 1xm0A2 PHE 103 H -0.14 0.97 0.38 -0.55 8.34 9.00 1xm0A2 PHE 103 HA -0.11 0.11 1.00 -0.75 4.62 4.86 1xm0A2 PHE 103 HB2 -0.20 -0.02 -0.02 -0.04 3.15 2.87 1xm0A2 PHE 103 HB3 -0.08 0.01 -0.11 -0.04 3.06 2.84 1xm0A2 PHE 103 HD2 -0.13 0.06 -0.03 -0.04 7.28 7.13 1xm0A2 PHE 103 HE2 -0.34 -0.01 0.00 -0.04 7.38 7.00 1xm0A2 PHE 103 HZ -0.47 -0.01 0.01 -0.04 7.32 6.81 1xm0A2 ASN 104 H 0.09 0.11 0.16 -0.55 8.53 8.34 1xm0A2 ASN 104 HA -0.01 0.46 0.81 -0.75 4.76 5.26 1xm0A2 ASN 104 HB2 -0.01 -0.03 0.07 -0.04 2.88 2.87 1xm0A2 ASN 104 HB3 0.04 -0.02 0.03 -0.04 2.79 2.80 1xm0A2 ASN 104 HD21 0.00 -0.03 0.00 -0.04 7.03 6.97 1xm0A2 ASN 104 HD22 0.01 -0.01 0.00 -0.04 7.74 7.70 1xm0A2 ASP 105 H 0.02 0.29 0.29 -0.55 8.40 8.44 1xm0A2 ASP 105 HA 0.02 0.13 0.48 -0.75 4.63 4.50 1xm0A2 ASP 105 HB2 0.06 0.02 -0.37 -0.04 2.71 2.38 1xm0A2 ASP 105 HB3 0.04 0.06 0.13 -0.04 2.70 2.89 1xm0A2 GLY 106 H 0.05 0.33 0.23 -0.55 8.43 8.50 1xm0A2 GLY 106 HA2 -0.06 0.00 0.28 -0.51 4.01 3.72 1xm0A2 GLY 106 HA3 -0.02 0.05 0.23 -0.51 4.01 3.75 1xm0A2 PRO 107 HA -0.03 0.12 0.47 -0.51 4.44 4.49 1xm0A2 PRO 107 HB2 -0.06 0.02 0.18 -0.04 2.28 2.38 1xm0A2 PRO 107 HB3 -0.06 -0.02 0.08 -0.04 2.02 1.99 1xm0A2 PRO 107 HG2 -0.08 0.07 -0.03 -0.04 2.03 1.96 1xm0A2 PRO 107 HG3 -0.10 0.00 0.06 -0.04 2.03 1.94 1xm0A2 PRO 107 HD2 -0.06 0.13 0.10 -0.04 3.68 3.81 1xm0A2 PRO 107 HD3 -0.10 0.06 0.14 -0.04 3.65 3.71 1xm0A2 GLY 108 H -0.03 0.19 -0.75 -0.55 8.43 7.29 1xm0A2 GLY 108 HA2 -0.04 0.06 0.57 -0.51 4.01 4.09 1xm0A2 GLY 108 HA3 -0.05 -0.00 0.26 -0.51 4.01 3.70 1xm0A2 PRO 109 HA 0.00 0.00 0.38 -0.51 4.44 4.32 1xm0A2 PRO 109 HB2 0.01 -0.15 0.00 -0.04 2.28 2.10 1xm0A2 PRO 109 HB3 0.03 0.05 0.14 -0.04 2.02 2.20 1xm0A2 PRO 109 HG2 0.00 0.10 -0.15 -0.04 2.03 1.95 1xm0A2 PRO 109 HG3 0.05 0.08 -0.08 -0.04 2.03 2.04 1xm0A2 PRO 109 HD2 -0.01 -0.07 0.07 -0.04 3.68 3.63 1xm0A2 PRO 109 HD3 -0.01 0.20 0.09 -0.04 3.65 3.89 1xm0A2 ASN 110 H 0.02 0.07 0.13 -0.55 8.53 8.20 1xm0A2 ASN 110 HA 0.01 0.08 0.40 -0.75 4.76 4.49 1xm0A2 ASN 110 HB2 0.03 -0.00 0.13 -0.04 2.88 2.99 1xm0A2 ASN 110 HB3 0.03 -0.05 0.14 -0.04 2.79 2.87 1xm0A2 ASN 110 HD21 0.04 -0.03 -0.12 -0.04 7.03 6.87 1xm0A2 ASN 110 HD22 0.03 -0.00 -0.04 -0.04 7.74 7.69 1xm0A2 GLY 111 H 0.01 -0.11 -0.28 -0.55 8.43 7.50 1xm0A2 GLY 111 HA2 0.01 0.30 0.25 -0.51 4.01 4.06 1xm0A2 GLY 111 HA3 0.01 0.06 0.75 -0.51 4.01 4.32 1xm0A2 LEU 112 H 0.00 0.16 0.18 -0.55 8.37 8.16 1xm0A2 LEU 112 HA -0.18 0.17 0.96 -0.75 4.35 4.56 1xm0A2 LEU 112 HB2 0.05 0.17 -0.03 -0.04 1.64 1.79 1xm0A2 LEU 112 HB3 0.03 0.05 -0.11 -0.04 1.64 1.56 1xm0A2 LEU 112 HG 0.04 -0.02 -0.23 -0.04 1.64 1.39 1xm0A2 LEU 112 HD13 0.16 0.03 -0.50 -0.04 0.93 0.58 1xm0A2 LEU 112 HD23 0.06 0.02 -0.11 -0.04 0.89 0.82 1xm0A2 ARG 113 H -0.37 0.32 0.08 -0.55 8.46 7.94 1xm0A2 ARG 113 HA -0.15 0.10 0.56 -0.75 4.34 4.09 1xm0A2 ARG 113 HB2 -0.04 -0.12 0.17 -0.04 1.90 1.88 1xm0A2 ARG 113 HB3 -0.14 -0.04 -0.10 -0.04 1.80 1.47 1xm0A2 ARG 113 HG2 -0.04 0.07 -0.92 -0.04 1.67 0.74 1xm0A2 ARG 113 HG3 -0.01 0.20 -0.53 -0.04 1.67 1.28 1xm0A2 ARG 113 HD2 0.02 0.05 -0.19 -0.04 3.22 3.06 1xm0A2 ARG 113 HD3 -0.01 -0.00 -0.26 -0.04 3.22 2.91 1xm0A2 TYR 114 H 0.03 0.74 0.15 -0.55 8.29 8.66 1xm0A2 TYR 114 HA -0.01 0.17 1.13 -0.75 4.56 5.10 1xm0A2 TYR 114 HB2 0.50 0.16 0.17 -0.04 3.06 3.85 1xm0A2 TYR 114 HB3 0.21 -0.05 -0.06 -0.04 2.98 3.04 1xm0A2 TYR 114 HD2 0.12 0.08 -0.04 -0.04 7.15 7.27 1xm0A2 TYR 114 HE2 0.05 0.15 -0.03 -0.04 6.85 6.97 1xm0A2 CYS 115 H 0.01 1.26 0.49 -0.55 8.50 9.71 1xm0A2 CYS 115 HA -0.06 0.06 0.86 -0.75 4.58 4.68 1xm0A2 CYS 115 HB2 -0.16 0.27 -0.04 -0.04 2.97 3.00 1xm0A2 CYS 115 HB3 -0.09 0.01 0.20 -0.04 2.97 3.04 1xm0A2 ILE 116 H -0.01 0.23 0.07 -0.55 8.25 7.99 1xm0A2 ILE 116 HA 0.16 0.14 0.84 -0.75 4.18 4.57 1xm0A2 ILE 116 HB 0.24 0.01 -0.18 -0.04 1.89 1.93 1xm0A2 ILE 116 HG12 0.64 0.08 -0.24 -0.04 1.49 1.93 1xm0A2 ILE 116 HG13 0.37 0.00 -0.19 -0.04 1.21 1.36 1xm0A2 ILE 116 HG23 0.20 -0.06 -0.05 -0.04 0.93 0.98 1xm0A2 ILE 116 HD13 0.40 -0.01 -0.43 -0.04 0.88 0.80 1xm0A2 ASN 117 H 0.09 0.14 0.02 -0.55 8.53 8.24 1xm0A2 ASN 117 HA 0.06 0.18 0.72 -0.75 4.76 4.97 1xm0A2 ASN 117 HB2 0.01 0.00 -0.02 -0.04 2.88 2.83 1xm0A2 ASN 117 HB3 -0.02 -0.12 0.10 -0.04 2.79 2.72 1xm0A2 ASN 117 HD21 -0.01 -0.01 -0.07 -0.04 7.03 6.90 1xm0A2 ASN 117 HD22 0.02 0.10 -0.09 -0.04 7.74 7.72 1xm0A2 SER 118 H -0.03 -0.05 0.30 -0.55 8.46 8.13 1xm0A2 SER 118 HA 0.07 0.17 0.45 -0.75 4.49 4.43 1xm0A2 SER 118 HB2 -0.11 0.06 0.04 -0.04 3.95 3.90 1xm0A2 SER 118 HB3 -0.18 0.06 0.12 -0.04 3.93 3.89 1xm0A2 ALA 119 H -0.07 0.04 -0.05 -0.55 8.40 7.77 1xm0A2 ALA 119 HA 0.03 0.15 0.51 -0.75 4.34 4.29 1xm0A2 ALA 119 HB3 -0.37 0.00 0.08 -0.04 1.41 1.08 1xm0A2 ALA 120 H 0.03 0.15 -1.04 -0.55 8.40 6.99 1xm0A2 ALA 120 HA 0.03 0.22 0.84 -0.75 4.34 4.68 1xm0A2 ALA 120 HB3 0.05 -0.07 0.07 -0.04 1.41 1.42 1xm0A2 LEU 121 H 0.09 0.25 -0.11 -0.55 8.37 8.05 1xm0A2 LEU 121 HA 0.07 0.19 0.88 -0.75 4.35 4.74 1xm0A2 LEU 121 HB2 0.23 -0.05 -0.01 -0.04 1.64 1.77 1xm0A2 LEU 121 HB3 0.16 -0.10 -0.31 -0.04 1.64 1.35 1xm0A2 LEU 121 HG 0.22 -0.02 -0.01 -0.04 1.64 1.79 1xm0A2 LEU 121 HD13 0.47 -0.05 -0.42 -0.04 0.93 0.89 1xm0A2 LEU 121 HD23 0.17 -0.01 -0.48 -0.04 0.89 0.53 1xm0A2 ARG 122 H 0.11 0.36 0.23 -0.55 8.46 8.61 1xm0A2 ARG 122 HA 0.14 0.18 0.94 -0.75 4.34 4.85 1xm0A2 ARG 122 HB2 0.05 -0.12 -0.16 -0.04 1.90 1.63 1xm0A2 ARG 122 HB3 0.04 0.14 -0.09 -0.04 1.80 1.85 1xm0A2 ARG 122 HG2 0.08 0.06 0.01 -0.04 1.67 1.78 1xm0A2 ARG 122 HG3 0.03 -0.03 -0.07 -0.04 1.67 1.56 1xm0A2 ARG 122 HD2 0.02 -0.05 -0.05 -0.04 3.22 3.09 1xm0A2 ARG 122 HD3 0.01 0.09 -0.19 -0.04 3.22 3.10 1xm0A2 PHE 123 H 0.00 0.18 0.11 -0.55 8.34 8.08 1xm0A2 PHE 123 HA -0.32 0.38 0.97 -0.75 4.62 4.90 1xm0A2 PHE 123 HB2 -1.28 -0.06 -0.06 -0.04 3.15 1.70 1xm0A2 PHE 123 HB3 -0.65 -0.02 -0.08 -0.04 3.06 2.27 1xm0A2 PHE 123 HD2 -0.61 0.03 -0.37 -0.04 7.28 6.30 1xm0A2 PHE 123 HE2 -0.28 0.08 -0.70 -0.04 7.38 6.44 1xm0A2 PHE 123 HZ -0.09 -0.19 -0.25 -0.04 7.32 6.75 1xm0A2 VAL 124 H -0.58 0.61 0.21 -0.55 8.24 7.92 1xm0A2 VAL 124 HA -0.21 0.20 0.82 -0.75 4.13 4.19 1xm0A2 VAL 124 HB -0.14 0.11 -0.19 -0.04 2.12 1.85 1xm0A2 VAL 124 HG13 -0.08 0.02 -0.02 -0.04 0.97 0.85 1xm0A2 VAL 124 HG23 -0.20 -0.00 -0.22 -0.04 0.95 0.49 1xm0A2 PRO 125 HA -0.31 0.20 0.47 -0.51 4.44 4.29 1xm0A2 PRO 125 HB2 -0.12 -0.21 0.10 -0.04 2.28 2.01 1xm0A2 PRO 125 HB3 -0.11 0.10 0.16 -0.04 2.02 2.12 1xm0A2 PRO 125 HG2 -0.10 -0.04 0.07 -0.04 2.03 1.92 1xm0A2 PRO 125 HG3 -0.07 0.11 0.07 -0.04 2.03 2.10 1xm0A2 PRO 125 HD2 -0.14 0.18 0.18 -0.04 3.68 3.85 1xm0A2 PRO 125 HD3 -0.15 0.20 0.08 -0.04 3.65 3.73 1xm0A2 LYS 126 H -0.34 0.58 0.49 -0.55 8.42 8.59 1xm0A2 LYS 126 HA -0.12 0.06 0.51 -0.75 4.32 4.02 1xm0A2 LYS 126 HB2 -0.19 0.03 0.19 -0.04 1.87 1.86 1xm0A2 LYS 126 HB3 -0.32 0.03 0.06 -0.04 1.79 1.52 1xm0A2 LYS 126 HG2 0.03 0.01 0.18 -0.04 1.46 1.64 1xm0A2 LYS 126 HG3 -0.01 -0.05 0.11 -0.04 1.46 1.47 1xm0A2 LYS 126 HD2 0.15 -0.02 0.01 -0.04 1.69 1.80 1xm0A2 LYS 126 HD3 0.07 0.02 -0.04 -0.04 1.68 1.68 1xm0A2 LYS 126 HE2 0.15 0.01 0.02 -0.04 2.99 3.13 1xm0A2 LYS 126 HE3 0.27 -0.01 0.05 -0.04 2.99 3.25 1xm0A2 HIS 127 H -0.43 0.08 -0.29 -0.55 8.41 7.23 1xm0A2 HIS 127 HA 0.01 0.22 0.76 -0.75 4.63 4.87 1xm0A2 HIS 127 HB2 -0.01 0.02 -0.00 -0.04 3.26 3.23 1xm0A2 HIS 127 HB3 -0.00 0.07 0.09 -0.04 3.20 3.32 1xm0A2 HIS 127 HD2 0.02 0.07 -0.09 -0.04 6.97 6.92 1xm0A2 HIS 127 HE1 0.01 0.03 0.02 -0.04 7.75 7.77 1xm0A2 LYS 128 H -0.05 0.12 -0.13 -0.55 8.42 7.81 1xm0A2 LYS 128 HA -0.01 0.19 0.80 -0.75 4.32 4.54 1xm0A2 LYS 128 HB2 -0.00 -0.02 0.01 -0.04 1.87 1.81 1xm0A2 LYS 128 HB3 -0.06 0.08 -0.00 -0.04 1.79 1.76 1xm0A2 LYS 128 HG2 -0.04 -0.04 0.12 -0.04 1.46 1.47 1xm0A2 LYS 128 HG3 -0.02 0.03 0.02 -0.04 1.46 1.44 1xm0A2 LYS 128 HD2 -0.08 0.02 -0.10 -0.04 1.69 1.48 1xm0A2 LYS 128 HD3 -0.08 -0.01 -0.08 -0.04 1.68 1.48 1xm0A2 LYS 128 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.88 1xm0A2 LYS 128 HE3 -0.05 0.05 -0.04 -0.04 2.99 2.90 1xm0A2 LEU 129 H -0.08 0.11 -0.21 -0.55 8.37 7.65 1xm0A2 LEU 129 HA -0.25 0.12 0.28 -0.75 4.35 3.75 1xm0A2 LEU 129 HB2 0.02 0.03 -0.04 -0.04 1.64 1.61 1xm0A2 LEU 129 HB3 -0.08 0.13 -0.07 -0.04 1.64 1.57 1xm0A2 LEU 129 HG 0.33 -0.06 -0.27 -0.04 1.64 1.59 1xm0A2 LEU 129 HD13 0.11 -0.02 0.01 -0.04 0.93 0.99 1xm0A2 LEU 129 HD23 0.06 -0.04 -0.10 -0.04 0.89 0.76 1xm0A2 LYS 130 H -0.02 0.23 -0.52 -0.55 8.42 7.55 1xm0A2 LYS 130 HA 0.01 -0.13 0.24 -0.75 4.32 3.70 1xm0A2 LYS 130 HB2 0.03 0.10 0.02 -0.04 1.87 1.98 1xm0A2 LYS 130 HB3 -0.00 0.08 -0.06 -0.04 1.79 1.77 1xm0A2 LYS 130 HG2 0.01 0.04 -0.05 -0.04 1.46 1.42 1xm0A2 LYS 130 HG3 0.03 -0.17 0.04 -0.04 1.46 1.32 1xm0A2 LYS 130 HD2 0.03 0.01 0.05 -0.04 1.69 1.75 1xm0A2 LYS 130 HD3 0.05 0.04 0.03 -0.04 1.68 1.75 1xm0A2 LYS 130 HE2 0.02 0.04 0.01 -0.04 2.99 3.02 1xm0A2 LYS 130 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 1xm0A2 GLU 131 H -0.06 0.12 -0.47 -0.55 8.60 7.64 1xm0A2 GLU 131 HA -0.06 0.03 0.36 -0.75 4.29 3.87 1xm0A2 GLU 131 HB2 -0.07 0.21 0.09 -0.04 2.09 2.28 1xm0A2 GLU 131 HB3 -0.05 -0.02 0.13 -0.04 1.99 2.01 1xm0A2 GLU 131 HG2 -0.03 -0.08 0.11 -0.04 2.34 2.30 1xm0A2 GLU 131 HG3 -0.03 -0.01 0.07 -0.04 2.34 2.34 1xm0A2 GLU 132 H -0.24 0.27 -0.94 -0.55 8.60 7.14 1xm0A2 GLU 132 HA -0.18 0.16 0.76 -0.75 4.29 4.28 1xm0A2 GLU 132 HB2 -0.28 -0.00 0.01 -0.04 2.09 1.78 1xm0A2 GLU 132 HB3 -0.40 -0.09 0.05 -0.04 1.99 1.51 1xm0A2 GLU 132 HG2 -1.15 -0.11 -0.09 -0.04 2.34 0.95 1xm0A2 GLU 132 HG3 -1.72 -0.01 -0.43 -0.04 2.34 0.14 1xm0A2 GLY 133 H -0.20 0.31 -0.11 -0.55 8.43 7.88 1xm0A2 GLY 133 HA2 -0.03 -0.03 0.34 -0.51 4.01 3.78 1xm0A2 GLY 133 HA3 -0.02 0.23 0.92 -0.51 4.01 4.64 1xm0A2 TYR 134 H 0.02 0.21 0.20 -0.55 8.29 8.17 1xm0A2 TYR 134 HA 0.18 0.20 0.84 -0.75 4.56 5.04 1xm0A2 TYR 134 HB2 0.09 -0.02 -0.20 -0.04 3.06 2.89 1xm0A2 TYR 134 HB3 0.29 -0.10 0.09 -0.04 2.98 3.22 1xm0A2 TYR 134 HD2 0.15 0.15 -0.36 -0.04 7.15 7.05 1xm0A2 TYR 134 HE2 -0.03 0.18 -0.06 -0.04 6.85 6.89 1xm0A2 GLU 135 H 0.05 0.24 0.03 -0.55 8.60 8.37 1xm0A2 GLU 135 HA 0.07 0.08 0.42 -0.75 4.29 4.11 1xm0A2 GLU 135 HB2 0.01 0.06 0.16 -0.04 2.09 2.27 1xm0A2 GLU 135 HB3 -0.01 0.03 0.02 -0.04 1.99 1.99 1xm0A2 GLU 135 HG2 0.03 0.01 0.10 -0.04 2.34 2.43 1xm0A2 GLU 135 HG3 0.01 0.02 0.04 -0.04 2.34 2.37 1xm0A2 SER 136 H -0.07 0.10 -0.24 -0.55 8.46 7.70 1xm0A2 SER 136 HA -0.01 0.18 0.54 -0.75 4.49 4.44 1xm0A2 SER 136 HB2 -0.14 0.00 0.04 -0.04 3.95 3.81 1xm0A2 SER 136 HB3 -0.31 0.05 -0.07 -0.04 3.93 3.56 1xm0A2 TYR 137 H -0.08 0.03 -0.28 -0.55 8.29 7.40 1xm0A2 TYR 137 HA 0.06 0.08 0.40 -0.75 4.56 4.34 1xm0A2 TYR 137 HB2 0.06 0.07 0.13 -0.04 3.06 3.28 1xm0A2 TYR 137 HB3 -0.05 -0.02 -0.00 -0.04 2.98 2.87 1xm0A2 TYR 137 HD2 -0.04 -0.02 0.06 -0.04 7.15 7.11 1xm0A2 TYR 137 HE2 -0.01 0.10 0.01 -0.04 6.85 6.92 1xm0A2 LEU 138 H 0.19 0.38 -0.45 -0.55 8.37 7.94 1xm0A2 LEU 138 HA 0.21 -0.06 0.35 -0.75 4.35 4.09 1xm0A2 LEU 138 HB2 0.12 0.24 0.07 -0.04 1.64 2.03 1xm0A2 LEU 138 HB3 0.11 0.02 0.05 -0.04 1.64 1.78 1xm0A2 LEU 138 HG 0.13 -0.03 0.07 -0.04 1.64 1.77 1xm0A2 LEU 138 HD13 0.19 -0.01 -0.02 -0.04 0.93 1.04 1xm0A2 LEU 138 HD23 0.09 -0.00 0.05 -0.04 0.89 0.99 1xm0A2 HIS 139 H 0.21 0.31 -0.68 -0.55 8.41 7.70 1xm0A2 HIS 139 HA 0.05 0.20 0.48 -0.75 4.63 4.61 1xm0A2 HIS 139 HB2 0.03 -0.06 0.08 -0.04 3.26 3.27 1xm0A2 HIS 139 HB3 0.05 0.10 0.10 -0.04 3.20 3.40 1xm0A2 HIS 139 HD2 0.01 -0.04 0.01 -0.04 6.97 6.90 1xm0A2 HIS 139 HE1 0.02 -0.01 -0.08 -0.04 7.75 7.65 1xm0A2 LEU 140 H 0.25 0.15 -0.08 -0.55 8.37 8.15 1xm0A2 LEU 140 HA 0.20 0.05 0.34 -0.75 4.35 4.18 1xm0A2 LEU 140 HB2 0.24 -0.06 0.13 -0.04 1.64 1.91 1xm0A2 LEU 140 HB3 0.20 -0.01 0.02 -0.04 1.64 1.81 1xm0A2 LEU 140 HG 0.16 0.03 0.05 -0.04 1.64 1.83 1xm0A2 LEU 140 HD13 0.15 -0.02 -0.01 -0.04 0.93 1.01 1xm0A2 LEU 140 HD23 0.14 -0.00 -0.16 -0.04 0.89 0.83 1xm0A2 PHE 141 H 0.26 0.27 -0.40 -0.55 8.34 7.92 1xm0A2 PHE 141 HA 0.04 0.09 0.61 -0.75 4.62 4.60 1xm0A2 PHE 141 HB2 0.06 -0.06 0.02 -0.04 3.15 3.13 1xm0A2 PHE 141 HB3 0.05 -0.05 0.16 -0.04 3.06 3.18 1xm0A2 PHE 141 HD2 0.05 0.05 0.03 -0.04 7.28 7.37 1xm0A2 PHE 141 HE2 0.05 0.00 0.00 -0.04 7.38 7.39 1xm0A2 PHE 141 HZ 0.05 0.00 -0.01 -0.04 7.32 7.32 1xm0A2 ASN 142 H 0.08 0.12 0.10 -0.55 8.53 8.28 1xm0A2 ASN 142 HA -0.34 0.08 0.73 -0.75 4.76 4.48 1xm0A2 ASN 142 HB2 -0.05 -0.02 0.18 -0.04 2.88 2.95 1xm0A2 ASN 142 HB3 -0.11 -0.02 -0.03 -0.04 2.79 2.59 1xm0A2 ASN 142 HD21 -0.26 -0.02 -0.03 -0.04 7.03 6.68 1xm0A2 ASN 142 HD22 -0.22 -0.00 -0.02 -0.04 7.74 7.46 1xm0A2 LYS 143 H -0.18 0.19 0.03 -0.55 8.42 7.91 1xm0A2 LYS 143 HA -0.13 -0.07 0.43 -0.75 4.32 3.80 1xm0A2 LYS 143 HB2 -0.32 -0.11 0.05 -0.04 1.87 1.44 1xm0A2 LYS 143 HB3 -0.36 0.29 -0.11 -0.04 1.79 1.57 1xm0A2 LYS 143 HG2 -0.20 -0.03 -0.09 -0.04 1.46 1.10 1xm0A2 LYS 143 HG3 -0.46 0.00 -0.09 -0.04 1.46 0.87 1xm0A2 LYS 143 HD2 -0.16 0.16 -0.74 -0.04 1.69 0.91 1xm0A2 LYS 143 HD3 -0.16 -0.16 0.01 -0.04 1.68 1.33 1xm0A2 LYS 143 HE2 -0.07 -0.13 -0.01 -0.04 2.99 2.74 1xm0A2 LYS 143 HE3 -0.04 0.10 -0.06 -0.04 2.99 2.95 1xm0A2 LEU 144 H -0.09 0.09 0.08 -0.55 8.37 7.90 1xm0A2 LEU 144 HA -0.08 -0.05 0.39 -0.75 4.35 3.86 1xm0A2 LEU 144 HB2 -0.11 0.07 -0.13 -0.04 1.64 1.43 1xm0A2 LEU 144 HB3 -0.11 0.02 0.01 -0.04 1.64 1.51 1xm0A2 LEU 144 HG -0.04 0.00 0.06 -0.04 1.64 1.61 1xm0A2 LEU 144 HD13 -0.05 -0.01 0.03 -0.04 0.93 0.87 1xm0A2 LEU 144 HD23 -0.03 0.01 -0.01 -0.04 0.89 0.81 1xm0A2 GLU 145 H -0.09 0.04 0.04 -0.55 8.60 8.05 1xm0A2 GLU 145 HA -0.10 0.20 0.67 -0.75 4.29 4.31 1xm0A2 GLU 145 HB2 -0.11 -0.02 -0.00 -0.04 2.09 1.92 1xm0A2 GLU 145 HB3 -0.11 -0.03 0.02 -0.04 1.99 1.83 1xm0A2 GLU 145 HG2 -0.02 0.04 -0.11 -0.04 2.34 2.22 1xm0A2 GLU 145 HG3 -0.08 -0.00 -0.01 -0.04 2.34 2.21 1xm0A2 HIS 146 H 0.04 0.18 0.15 -0.55 8.41 8.24 1xm0A2 HIS 146 HA 0.03 0.01 0.38 -0.75 4.63 4.29 1xm0A2 HIS 146 HB2 0.01 -0.00 0.22 -0.04 3.26 3.45 1xm0A2 HIS 146 HB3 0.03 -0.00 0.07 -0.04 3.20 3.25 1xm0A2 HIS 146 HD2 -0.01 0.02 0.10 -0.04 6.97 7.04 1xm0A2 HIS 146 HE1 0.01 -0.01 0.01 -0.04 7.75 7.72 1xm0A2 HIS 147 H 0.11 0.19 0.24 -0.55 8.41 8.41 1xm0A2 HIS 147 HA 0.03 0.20 0.63 -0.75 4.63 4.74 1xm0A2 HIS 147 HB2 -0.00 0.09 -0.21 -0.04 3.26 3.10 1xm0A2 HIS 147 HB3 -0.00 -0.02 0.06 -0.04 3.20 3.19 1xm0A2 HIS 147 HD2 -0.00 -0.02 0.00 -0.04 6.97 6.90 1xm0A2 HIS 147 HE1 0.01 -0.01 0.01 -0.04 7.75 7.71