============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 4 0.840 59.638 -1.580 13.722 -99.200 -91.000 PHE 8 1.000 58.462 2.981 9.401 -99.200 -91.000 PHE 19 1.000 45.674 2.320 14.336 -99.200 -91.000 PHE 22 1.000 50.568 -0.462 24.883 -99.200 -91.000 PHE 54 1.000 55.106 -9.401 38.251 -99.200 -91.000 PHE 61 1.000 60.123 -12.820 25.708 -99.200 -91.000 HIS 71 0.900 48.784 -12.057 12.013 -99.200 -91.000 TYR 81 0.840 57.145 0.917 33.045 -99.200 -91.000 PHE 86 1.000 68.182 -3.160 34.448 -99.200 -91.000 PHE 93 1.000 63.405 -8.541 27.208 -99.200 -91.000 TYR 94 0.840 67.482 -5.993 24.348 -99.200 -91.000 PHE 118 1.000 68.907 -1.614 29.162 -99.200 -91.000 HIS 125 0.900 71.557 -11.514 21.740 -99.200 -91.000 PHE 131 1.000 67.886 4.525 22.126 -99.200 -91.000 TYR 148 0.840 73.601 7.241 21.269 -99.200 -91.000 TYR 152 0.840 59.147 2.301 17.106 -99.200 -91.000 TYR 154 0.840 56.262 6.408 21.823 -99.200 -91.000 HIS 167 0.900 62.838 21.806 15.785 -99.200 -91.000 TYR 175 0.840 70.413 16.681 13.500 -99.200 -91.000 PHE 184 1.000 50.680 11.148 26.823 -99.200 -91.000 HIS 216 0.900 31.757 -3.867 23.529 -99.200 -91.000 PHE 230 1.000 40.609 2.593 17.922 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xc4A1 MET 1 HA 0.11 -0.02 0.22 -0.75 4.52 4.07 1xc4A1 MET 1 HB2 0.10 0.01 -0.01 -0.04 2.15 2.22 1xc4A1 MET 1 HB3 0.13 0.06 -0.07 -0.04 2.03 2.11 1xc4A1 MET 1 HG2 0.07 -0.04 -0.02 -0.04 2.63 2.60 1xc4A1 MET 1 HG3 0.07 -0.03 0.06 -0.04 2.56 2.62 1xc4A1 MET 1 HE3 0.06 0.03 -0.15 -0.04 2.10 1.99 1xc4A1 GLU 2 H 0.07 0.13 0.09 -0.55 8.60 8.34 1xc4A1 GLU 2 HA 0.04 -0.01 0.39 -0.75 4.29 3.96 1xc4A1 GLU 2 HB2 0.04 0.03 0.09 -0.04 2.09 2.21 1xc4A1 GLU 2 HB3 0.02 -0.09 0.14 -0.04 1.99 2.02 1xc4A1 GLU 2 HG2 0.02 -0.04 0.07 -0.04 2.34 2.35 1xc4A1 GLU 2 HG3 0.02 0.05 0.05 -0.04 2.34 2.41 1xc4A1 ARG 3 H -0.01 0.14 0.19 -0.55 8.46 8.23 1xc4A1 ARG 3 HA -0.06 -0.02 0.40 -0.75 4.34 3.90 1xc4A1 ARG 3 HB2 -0.16 -0.04 0.19 -0.04 1.90 1.85 1xc4A1 ARG 3 HB3 -0.21 0.11 0.02 -0.04 1.80 1.68 1xc4A1 ARG 3 HG2 -0.06 -0.05 0.12 -0.04 1.67 1.64 1xc4A1 ARG 3 HG3 -0.04 -0.06 0.13 -0.04 1.67 1.66 1xc4A1 ARG 3 HD2 -0.09 -0.03 -0.01 -0.04 3.22 3.04 1xc4A1 ARG 3 HD3 -0.12 0.10 -0.36 -0.04 3.22 2.80 1xc4A1 TYR 4 H 0.02 0.42 0.01 -0.55 8.29 8.19 1xc4A1 TYR 4 HA -0.34 0.00 0.38 -0.75 4.56 3.85 1xc4A1 TYR 4 HB2 0.02 0.28 0.10 -0.04 3.06 3.41 1xc4A1 TYR 4 HB3 -0.04 0.07 -0.16 -0.04 2.98 2.82 1xc4A1 TYR 4 HD2 -0.15 0.10 -0.06 -0.04 7.15 7.00 1xc4A1 TYR 4 HE2 -0.01 -0.03 -0.22 -0.04 6.85 6.55 1xc4A1 GLU 5 H 0.12 0.19 -0.55 -0.55 8.60 7.82 1xc4A1 GLU 5 HA 0.22 0.06 0.33 -0.75 4.29 4.14 1xc4A1 GLU 5 HB2 0.11 -0.03 0.01 -0.04 2.09 2.15 1xc4A1 GLU 5 HB3 0.07 0.12 0.10 -0.04 1.99 2.25 1xc4A1 GLU 5 HG2 0.08 -0.00 -0.31 -0.04 2.34 2.07 1xc4A1 GLU 5 HG3 0.10 0.02 -0.02 -0.04 2.34 2.39 1xc4A1 SER 6 H 0.03 0.48 0.01 -0.55 8.46 8.44 1xc4A1 SER 6 HA 0.04 -0.07 0.36 -0.75 4.49 4.06 1xc4A1 SER 6 HB2 -0.02 0.13 0.06 -0.04 3.95 4.08 1xc4A1 SER 6 HB3 0.01 -0.07 0.04 -0.04 3.93 3.87 1xc4A1 LEU 7 H -0.08 0.68 -0.21 -0.55 8.37 8.22 1xc4A1 LEU 7 HA -0.04 -0.05 0.40 -0.75 4.35 3.91 1xc4A1 LEU 7 HB2 -0.16 0.01 0.14 -0.04 1.64 1.59 1xc4A1 LEU 7 HB3 -0.30 0.15 0.21 -0.04 1.64 1.66 1xc4A1 LEU 7 HG -0.17 0.00 -0.37 -0.04 1.64 1.06 1xc4A1 LEU 7 HD13 -0.04 -0.02 0.03 -0.04 0.93 0.85 1xc4A1 LEU 7 HD23 -0.27 -0.01 -0.08 -0.04 0.89 0.49 1xc4A1 PHE 8 H -0.06 0.72 -0.03 -0.55 8.34 8.42 1xc4A1 PHE 8 HA 0.04 0.02 0.45 -0.75 4.62 4.38 1xc4A1 PHE 8 HB2 0.07 0.18 0.23 -0.04 3.15 3.59 1xc4A1 PHE 8 HB3 0.05 -0.11 0.08 -0.04 3.06 3.04 1xc4A1 PHE 8 HD2 0.07 -0.01 -0.03 -0.04 7.28 7.28 1xc4A1 PHE 8 HE2 0.07 0.05 -0.08 -0.04 7.38 7.38 1xc4A1 PHE 8 HZ 0.06 -0.10 -0.16 -0.04 7.32 7.09 1xc4A1 ALA 9 H 0.13 0.43 -0.26 -0.55 8.40 8.15 1xc4A1 ALA 9 HA 0.09 0.01 0.52 -0.75 4.34 4.21 1xc4A1 ALA 9 HB3 0.06 0.02 0.11 -0.04 1.41 1.56 1xc4A1 GLN 10 H 0.05 0.67 0.08 -0.55 8.47 8.73 1xc4A1 GLN 10 HA 0.04 -0.04 0.49 -0.75 4.36 4.09 1xc4A1 GLN 10 HB2 0.02 0.16 0.13 -0.04 2.15 2.43 1xc4A1 GLN 10 HB3 0.02 -0.03 0.13 -0.04 2.02 2.11 1xc4A1 GLN 10 HG2 0.02 -0.05 0.04 -0.04 2.40 2.37 1xc4A1 GLN 10 HG3 0.03 -0.07 0.00 -0.04 2.39 2.30 1xc4A1 GLN 10 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 1xc4A1 GLN 10 HE22 0.01 -0.05 -0.00 -0.04 7.69 7.61 1xc4A1 LEU 11 H 0.10 0.19 -0.88 -0.55 8.37 7.23 1xc4A1 LEU 11 HA 0.06 0.08 0.70 -0.75 4.35 4.44 1xc4A1 LEU 11 HB2 0.19 0.08 0.19 -0.04 1.64 2.06 1xc4A1 LEU 11 HB3 0.12 0.28 0.12 -0.04 1.64 2.12 1xc4A1 LEU 11 HG 0.12 0.36 -0.05 -0.04 1.64 2.02 1xc4A1 LEU 11 HD13 0.34 -0.05 -0.08 -0.04 0.93 1.09 1xc4A1 LEU 11 HD23 0.07 -0.00 -0.12 -0.04 0.89 0.80 1xc4A1 LYS 12 H 0.07 0.36 -0.00 -0.55 8.42 8.30 1xc4A1 LYS 12 HA 0.03 0.08 0.49 -0.75 4.32 4.17 1xc4A1 LYS 12 HB2 0.04 0.13 0.25 -0.04 1.87 2.26 1xc4A1 LYS 12 HB3 0.04 0.02 0.31 -0.04 1.79 2.13 1xc4A1 LYS 12 HG2 0.02 -0.05 0.04 -0.04 1.46 1.42 1xc4A1 LYS 12 HG3 0.02 -0.05 -0.14 -0.04 1.46 1.25 1xc4A1 LYS 12 HD2 0.00 -0.06 0.01 -0.04 1.69 1.61 1xc4A1 LYS 12 HD3 0.01 0.02 0.07 -0.04 1.68 1.73 1xc4A1 LYS 12 HE2 -0.02 0.00 0.01 -0.04 2.99 2.94 1xc4A1 LYS 12 HE3 0.01 0.10 0.06 -0.04 2.99 3.11 1xc4A1 GLU 13 H 0.03 0.42 0.09 -0.55 8.60 8.60 1xc4A1 GLU 13 HA 0.02 -0.01 0.36 -0.75 4.29 3.91 1xc4A1 GLU 13 HB2 0.02 0.00 0.13 -0.04 2.09 2.20 1xc4A1 GLU 13 HB3 0.02 0.06 0.02 -0.04 1.99 2.06 1xc4A1 GLU 13 HG2 0.01 0.03 -0.15 -0.04 2.34 2.19 1xc4A1 GLU 13 HG3 0.01 -0.05 0.05 -0.04 2.34 2.31 1xc4A1 ARG 14 H 0.03 0.16 -0.86 -0.55 8.46 7.24 1xc4A1 ARG 14 HA 0.01 0.03 0.59 -0.75 4.34 4.22 1xc4A1 ARG 14 HB2 0.03 0.17 0.08 -0.04 1.90 2.14 1xc4A1 ARG 14 HB3 0.02 -0.07 0.09 -0.04 1.80 1.80 1xc4A1 ARG 14 HG2 0.01 -0.11 0.02 -0.04 1.67 1.55 1xc4A1 ARG 14 HG3 0.02 -0.03 -0.01 -0.04 1.67 1.61 1xc4A1 ARG 14 HD2 0.03 0.24 0.11 -0.04 3.22 3.55 1xc4A1 ARG 14 HD3 0.02 -0.06 0.03 -0.04 3.22 3.17 1xc4A1 LYS 15 H 0.02 0.82 -0.26 -0.55 8.42 8.44 1xc4A1 LYS 15 HA 0.01 0.02 0.39 -0.75 4.32 3.98 1xc4A1 LYS 15 HB2 0.01 0.13 -0.01 -0.04 1.87 1.95 1xc4A1 LYS 15 HB3 0.00 -0.06 0.27 -0.04 1.79 1.96 1xc4A1 LYS 15 HG2 0.01 0.14 -0.03 -0.04 1.46 1.53 1xc4A1 LYS 15 HG3 0.01 -0.07 -0.09 -0.04 1.46 1.27 1xc4A1 LYS 15 HD2 0.00 0.02 0.05 -0.04 1.69 1.72 1xc4A1 LYS 15 HD3 0.00 -0.08 0.01 -0.04 1.68 1.57 1xc4A1 LYS 15 HE2 0.00 -0.06 0.03 -0.04 2.99 2.91 1xc4A1 LYS 15 HE3 0.00 0.10 0.07 -0.04 2.99 3.12 1xc4A1 GLU 16 H 0.03 0.66 0.03 -0.55 8.60 8.76 1xc4A1 GLU 16 HA 0.02 0.09 0.84 -0.75 4.29 4.48 1xc4A1 GLU 16 HB2 0.02 0.24 0.11 -0.04 2.09 2.41 1xc4A1 GLU 16 HB3 0.01 -0.19 -0.02 -0.04 1.99 1.75 1xc4A1 GLU 16 HG2 0.03 -0.09 -0.10 -0.04 2.34 2.13 1xc4A1 GLU 16 HG3 0.04 0.03 -0.06 -0.04 2.34 2.31 1xc4A1 GLY 17 H 0.03 0.32 0.23 -0.55 8.43 8.46 1xc4A1 GLY 17 HA2 0.05 0.16 0.64 -0.51 4.01 4.36 1xc4A1 GLY 17 HA3 0.04 -0.06 0.23 -0.51 4.01 3.70 1xc4A1 ALA 18 H 0.11 0.58 0.39 -0.55 8.40 8.93 1xc4A1 ALA 18 HA 0.10 0.22 0.90 -0.75 4.34 4.81 1xc4A1 ALA 18 HB3 0.14 0.00 0.01 -0.04 1.41 1.52 1xc4A1 PHE 19 H 0.16 0.24 0.20 -0.55 8.34 8.39 1xc4A1 PHE 19 HA -0.00 0.09 0.86 -0.75 4.62 4.81 1xc4A1 PHE 19 HB2 -0.03 0.10 -0.12 -0.04 3.15 3.06 1xc4A1 PHE 19 HB3 -0.02 0.06 0.08 -0.04 3.06 3.14 1xc4A1 PHE 19 HD2 -0.02 0.03 -0.21 -0.04 7.28 7.04 1xc4A1 PHE 19 HE2 0.03 -0.05 -0.17 -0.04 7.38 7.16 1xc4A1 PHE 19 HZ 0.20 -0.08 -0.13 -0.04 7.32 7.27 1xc4A1 VAL 20 H -0.32 0.89 0.25 -0.55 8.24 8.51 1xc4A1 VAL 20 HA -0.35 0.33 1.16 -0.75 4.13 4.52 1xc4A1 VAL 20 HB -0.16 -0.04 0.01 -0.04 2.12 1.89 1xc4A1 VAL 20 HG13 -0.12 0.05 -0.26 -0.04 0.97 0.60 1xc4A1 VAL 20 HG23 -0.10 -0.01 -0.29 -0.04 0.95 0.51 1xc4A1 PRO 21 HA -0.15 -0.02 0.61 -0.51 4.44 4.37 1xc4A1 PRO 21 HB2 0.04 0.01 -0.01 -0.04 2.28 2.28 1xc4A1 PRO 21 HB3 0.02 -0.01 0.05 -0.04 2.02 2.03 1xc4A1 PRO 21 HG2 -0.11 -0.03 -0.03 -0.04 2.03 1.81 1xc4A1 PRO 21 HG3 -0.03 0.04 -0.03 -0.04 2.03 1.97 1xc4A1 PRO 21 HD2 -0.31 0.28 0.24 -0.04 3.68 3.84 1xc4A1 PRO 21 HD3 -0.90 0.11 -0.04 -0.04 3.65 2.78 1xc4A1 PHE 22 H 0.16 0.47 0.50 -0.55 8.34 8.92 1xc4A1 PHE 22 HA -0.04 0.41 1.09 -0.75 4.62 5.33 1xc4A1 PHE 22 HB2 0.01 0.05 -0.03 -0.04 3.15 3.13 1xc4A1 PHE 22 HB3 0.00 -0.15 0.03 -0.04 3.06 2.91 1xc4A1 PHE 22 HD2 0.01 -0.01 -0.21 -0.04 7.28 7.02 1xc4A1 PHE 22 HE2 -0.02 -0.02 -0.16 -0.04 7.38 7.14 1xc4A1 PHE 22 HZ -0.03 -0.03 -0.09 -0.04 7.32 7.13 1xc4A1 VAL 23 H -0.70 0.50 0.36 -0.55 8.24 7.85 1xc4A1 VAL 23 HA -0.19 0.13 0.79 -0.75 4.13 4.09 1xc4A1 VAL 23 HB -0.14 0.01 -0.25 -0.04 2.12 1.70 1xc4A1 VAL 23 HG13 -0.18 -0.01 -0.30 -0.04 0.97 0.45 1xc4A1 VAL 23 HG23 -0.07 0.01 0.01 -0.04 0.95 0.87 1xc4A1 THR 24 H -0.15 0.21 0.11 -0.55 8.28 7.90 1xc4A1 THR 24 HA -0.27 0.16 0.94 -0.75 4.39 4.47 1xc4A1 THR 24 HB -0.03 -0.00 0.05 -0.04 4.32 4.30 1xc4A1 THR 24 HG23 0.01 0.02 -0.18 -0.04 1.22 1.03 1xc4A1 LEU 25 H -0.15 0.59 0.24 -0.55 8.37 8.50 1xc4A1 LEU 25 HA -0.09 -0.07 0.35 -0.75 4.35 3.79 1xc4A1 LEU 25 HB2 -0.09 0.06 0.19 -0.04 1.64 1.76 1xc4A1 LEU 25 HB3 -0.08 -0.05 0.01 -0.04 1.64 1.47 1xc4A1 LEU 25 HG -0.14 0.10 0.03 -0.04 1.64 1.59 1xc4A1 LEU 25 HD13 -0.15 -0.01 0.02 -0.04 0.93 0.75 1xc4A1 LEU 25 HD23 -0.10 -0.02 -0.02 -0.04 0.89 0.71 1xc4A1 GLY 26 H -0.05 0.08 0.16 -0.55 8.43 8.07 1xc4A1 GLY 26 HA2 -0.03 -0.09 -0.05 -0.51 4.01 3.33 1xc4A1 GLY 26 HA3 -0.03 0.11 0.36 -0.51 4.01 3.94 1xc4A1 ASP 27 H -0.04 0.26 -0.06 -0.55 8.40 8.01 1xc4A1 ASP 27 HA -0.01 0.16 0.80 -0.75 4.63 4.82 1xc4A1 ASP 27 HB2 -0.02 0.06 -0.10 -0.04 2.71 2.60 1xc4A1 ASP 27 HB3 -0.03 -0.03 0.18 -0.04 2.70 2.78 1xc4A1 PRO 28 HA -0.00 0.09 0.41 -0.51 4.44 4.43 1xc4A1 PRO 28 HB2 0.00 0.04 0.05 -0.04 2.28 2.33 1xc4A1 PRO 28 HB3 0.00 0.06 0.09 -0.04 2.02 2.13 1xc4A1 PRO 28 HG2 -0.00 -0.08 -0.02 -0.04 2.03 1.89 1xc4A1 PRO 28 HG3 0.01 0.10 0.04 -0.04 2.03 2.13 1xc4A1 PRO 28 HD2 -0.01 0.04 0.23 -0.04 3.68 3.90 1xc4A1 PRO 28 HD3 -0.00 0.14 0.14 -0.04 3.65 3.89 1xc4A1 GLY 29 H -0.01 0.17 -0.22 -0.55 8.43 7.83 1xc4A1 GLY 29 HA2 -0.01 0.34 0.72 -0.51 4.01 4.55 1xc4A1 GLY 29 HA3 -0.01 -0.03 0.28 -0.51 4.01 3.74 1xc4A1 ILE 30 H -0.01 0.23 0.16 -0.55 8.25 8.08 1xc4A1 ILE 30 HA -0.02 0.06 0.52 -0.75 4.18 3.99 1xc4A1 ILE 30 HB -0.01 -0.03 0.17 -0.04 1.89 1.97 1xc4A1 ILE 30 HG12 -0.02 0.02 0.01 -0.04 1.49 1.46 1xc4A1 ILE 30 HG13 -0.02 0.03 0.10 -0.04 1.21 1.28 1xc4A1 ILE 30 HG23 -0.01 0.03 -0.13 -0.04 0.93 0.77 1xc4A1 ILE 30 HD13 -0.01 0.02 0.03 -0.04 0.88 0.87 1xc4A1 GLU 31 H -0.01 0.11 0.02 -0.55 8.60 8.18 1xc4A1 GLU 31 HA -0.01 0.15 0.40 -0.75 4.29 4.08 1xc4A1 GLU 31 HB2 -0.01 -0.03 0.12 -0.04 2.09 2.14 1xc4A1 GLU 31 HB3 -0.00 0.04 -0.05 -0.04 1.99 1.94 1xc4A1 GLU 31 HG2 -0.00 0.04 0.04 -0.04 2.34 2.38 1xc4A1 GLU 31 HG3 -0.00 0.02 0.02 -0.04 2.34 2.34 1xc4A1 GLN 32 H -0.01 -0.01 -0.35 -0.55 8.47 7.56 1xc4A1 GLN 32 HA -0.00 0.12 0.32 -0.75 4.36 4.04 1xc4A1 GLN 32 HB2 -0.00 -0.00 -0.00 -0.04 2.15 2.10 1xc4A1 GLN 32 HB3 -0.01 -0.13 -0.04 -0.04 2.02 1.80 1xc4A1 GLN 32 HG2 0.00 0.03 -0.05 -0.04 2.40 2.34 1xc4A1 GLN 32 HG3 -0.00 0.08 -0.24 -0.04 2.39 2.19 1xc4A1 GLN 32 HE21 -0.00 0.18 0.01 -0.04 6.97 7.12 1xc4A1 GLN 32 HE22 -0.00 0.01 -0.09 -0.04 7.69 7.58 1xc4A1 SER 33 H -0.02 0.56 -0.30 -0.55 8.46 8.16 1xc4A1 SER 33 HA -0.03 0.17 0.31 -0.75 4.49 4.19 1xc4A1 SER 33 HB2 -0.03 0.13 0.10 -0.04 3.95 4.11 1xc4A1 SER 33 HB3 -0.03 0.07 0.24 -0.04 3.93 4.17 1xc4A1 LEU 34 H -0.02 0.52 -0.16 -0.55 8.37 8.17 1xc4A1 LEU 34 HA -0.02 -0.01 0.38 -0.75 4.35 3.95 1xc4A1 LEU 34 HB2 -0.00 0.12 0.13 -0.04 1.64 1.84 1xc4A1 LEU 34 HB3 0.01 0.02 0.01 -0.04 1.64 1.63 1xc4A1 LEU 34 HG -0.01 0.11 0.12 -0.04 1.64 1.82 1xc4A1 LEU 34 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.87 1xc4A1 LEU 34 HD23 -0.01 -0.02 0.03 -0.04 0.89 0.84 1xc4A1 LYS 35 H -0.00 0.43 -0.27 -0.55 8.42 8.02 1xc4A1 LYS 35 HA 0.01 -0.02 0.31 -0.75 4.32 3.86 1xc4A1 LYS 35 HB2 -0.00 0.14 0.18 -0.04 1.87 2.15 1xc4A1 LYS 35 HB3 -0.00 0.04 0.02 -0.04 1.79 1.81 1xc4A1 LYS 35 HG2 0.00 -0.07 -0.01 -0.04 1.46 1.33 1xc4A1 LYS 35 HG3 0.00 -0.00 0.08 -0.04 1.46 1.49 1xc4A1 LYS 35 HD2 0.01 0.01 0.01 -0.04 1.69 1.67 1xc4A1 LYS 35 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 1xc4A1 LYS 35 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.89 1xc4A1 LYS 35 HE3 0.00 0.02 0.00 -0.04 2.99 2.97 1xc4A1 ILE 36 H -0.01 0.40 -0.82 -0.55 8.25 7.27 1xc4A1 ILE 36 HA -0.00 0.02 0.58 -0.75 4.18 4.02 1xc4A1 ILE 36 HB -0.03 0.25 0.31 -0.04 1.89 2.39 1xc4A1 ILE 36 HG12 -0.01 -0.07 -0.06 -0.04 1.49 1.31 1xc4A1 ILE 36 HG13 -0.01 0.25 -0.16 -0.04 1.21 1.25 1xc4A1 ILE 36 HG23 -0.02 -0.03 -0.16 -0.04 0.93 0.68 1xc4A1 ILE 36 HD13 -0.02 -0.06 0.02 -0.04 0.88 0.79 1xc4A1 ILE 37 H -0.04 0.49 0.17 -0.55 8.25 8.33 1xc4A1 ILE 37 HA -0.06 -0.03 0.30 -0.75 4.18 3.64 1xc4A1 ILE 37 HB -0.05 0.06 0.14 -0.04 1.89 2.00 1xc4A1 ILE 37 HG12 -0.08 -0.01 -0.06 -0.04 1.49 1.30 1xc4A1 ILE 37 HG13 -0.09 -0.03 -0.03 -0.04 1.21 1.02 1xc4A1 ILE 37 HG23 -0.15 0.01 -0.20 -0.04 0.93 0.56 1xc4A1 ILE 37 HD13 -0.06 -0.05 -0.09 -0.04 0.88 0.63 1xc4A1 ASP 38 H -0.01 0.53 -0.17 -0.55 8.40 8.21 1xc4A1 ASP 38 HA -0.07 0.05 0.35 -0.75 4.63 4.20 1xc4A1 ASP 38 HB2 0.04 0.04 0.00 -0.04 2.71 2.75 1xc4A1 ASP 38 HB3 0.10 -0.01 -0.05 -0.04 2.70 2.71 1xc4A1 THR 39 H 0.01 0.30 -0.33 -0.55 8.28 7.71 1xc4A1 THR 39 HA 0.02 -0.00 0.33 -0.75 4.39 3.99 1xc4A1 THR 39 HB 0.01 0.18 0.22 -0.04 4.32 4.69 1xc4A1 THR 39 HG23 0.02 -0.03 -0.17 -0.04 1.22 1.01 1xc4A1 LEU 40 H 0.00 0.51 -0.18 -0.55 8.37 8.16 1xc4A1 LEU 40 HA 0.09 -0.01 0.33 -0.75 4.35 4.00 1xc4A1 LEU 40 HB2 -0.02 0.17 0.11 -0.04 1.64 1.85 1xc4A1 LEU 40 HB3 0.03 -0.05 -0.07 -0.04 1.64 1.52 1xc4A1 LEU 40 HG 0.04 0.05 -0.13 -0.04 1.64 1.57 1xc4A1 LEU 40 HD13 -0.01 -0.03 -0.17 -0.04 0.93 0.68 1xc4A1 LEU 40 HD23 0.17 -0.02 -0.05 -0.04 0.89 0.95 1xc4A1 ILE 41 H -0.06 0.57 -0.18 -0.55 8.25 8.03 1xc4A1 ILE 41 HA -0.04 0.03 0.40 -0.75 4.18 3.81 1xc4A1 ILE 41 HB -0.13 0.17 0.25 -0.04 1.89 2.14 1xc4A1 ILE 41 HG12 -0.22 -0.03 -0.07 -0.04 1.49 1.13 1xc4A1 ILE 41 HG13 -0.20 0.12 0.04 -0.04 1.21 1.13 1xc4A1 ILE 41 HG23 -0.05 0.01 -0.13 -0.04 0.93 0.71 1xc4A1 ILE 41 HD13 -0.89 -0.04 -0.14 -0.04 0.88 -0.22 1xc4A1 GLU 42 H 0.02 0.64 0.06 -0.55 8.60 8.77 1xc4A1 GLU 42 HA 0.03 0.04 0.34 -0.75 4.29 3.95 1xc4A1 GLU 42 HB2 0.03 0.07 0.09 -0.04 2.09 2.24 1xc4A1 GLU 42 HB3 0.02 -0.05 0.17 -0.04 1.99 2.09 1xc4A1 GLU 42 HG2 0.04 -0.07 0.02 -0.04 2.34 2.30 1xc4A1 GLU 42 HG3 0.04 -0.01 0.05 -0.04 2.34 2.38 1xc4A1 ALA 43 H 0.03 0.25 -1.19 -0.55 8.40 6.94 1xc4A1 ALA 43 HA 0.01 0.13 0.96 -0.75 4.34 4.69 1xc4A1 ALA 43 HB3 0.04 0.00 0.13 -0.04 1.41 1.54 1xc4A1 GLY 44 H 0.04 0.57 0.24 -0.55 8.43 8.73 1xc4A1 GLY 44 HA2 0.03 0.02 0.28 -0.51 4.01 3.83 1xc4A1 GLY 44 HA3 0.02 0.04 0.70 -0.51 4.01 4.26 1xc4A1 ALA 45 H 0.11 0.28 0.24 -0.55 8.40 8.48 1xc4A1 ALA 45 HA 0.16 0.06 0.44 -0.75 4.34 4.25 1xc4A1 ALA 45 HB3 0.00 -0.04 -0.08 -0.04 1.41 1.26 1xc4A1 ASP 46 H 0.01 0.35 0.38 -0.55 8.40 8.59 1xc4A1 ASP 46 HA -0.01 0.19 0.87 -0.75 4.63 4.92 1xc4A1 ASP 46 HB2 0.01 -0.07 0.08 -0.04 2.71 2.69 1xc4A1 ASP 46 HB3 -0.00 0.02 0.10 -0.04 2.70 2.77 1xc4A1 ALA 47 H -0.09 0.19 0.14 -0.55 8.40 8.10 1xc4A1 ALA 47 HA -0.14 0.11 0.58 -0.75 4.34 4.14 1xc4A1 ALA 47 HB3 -0.12 0.03 -0.09 -0.04 1.41 1.19 1xc4A1 LEU 48 H -0.12 0.40 0.12 -0.55 8.37 8.22 1xc4A1 LEU 48 HA -0.11 0.15 0.70 -0.75 4.35 4.34 1xc4A1 LEU 48 HB2 -0.09 -0.02 0.05 -0.04 1.64 1.54 1xc4A1 LEU 48 HB3 -0.10 -0.09 -0.03 -0.04 1.64 1.37 1xc4A1 LEU 48 HG -0.13 0.04 -0.14 -0.04 1.64 1.38 1xc4A1 LEU 48 HD13 -0.14 -0.00 -0.11 -0.04 0.93 0.64 1xc4A1 LEU 48 HD23 -0.12 0.00 -0.14 -0.04 0.89 0.59 1xc4A1 GLU 49 H -0.07 0.39 0.12 -0.55 8.60 8.50 1xc4A1 GLU 49 HA 0.06 0.23 0.76 -0.75 4.29 4.59 1xc4A1 GLU 49 HB2 0.04 0.11 -0.15 -0.04 2.09 2.04 1xc4A1 GLU 49 HB3 0.20 -0.10 0.18 -0.04 1.99 2.23 1xc4A1 GLU 49 HG2 0.29 -0.10 -0.14 -0.04 2.34 2.36 1xc4A1 GLU 49 HG3 0.34 -0.07 -0.22 -0.04 2.34 2.35 1xc4A1 LEU 50 H -0.04 0.63 0.13 -0.55 8.37 8.54 1xc4A1 LEU 50 HA -0.32 0.10 0.87 -0.75 4.35 4.25 1xc4A1 LEU 50 HB2 -0.10 0.03 0.09 -0.04 1.64 1.62 1xc4A1 LEU 50 HB3 -0.15 -0.02 -0.01 -0.04 1.64 1.42 1xc4A1 LEU 50 HG -0.11 -0.03 -0.14 -0.04 1.64 1.33 1xc4A1 LEU 50 HD13 -0.09 0.01 -0.08 -0.04 0.93 0.73 1xc4A1 LEU 50 HD23 -0.14 -0.01 -0.09 -0.04 0.89 0.61 1xc4A1 GLY 51 H -0.67 0.98 0.56 -0.55 8.43 8.75 1xc4A1 GLY 51 HA2 0.01 0.19 0.71 -0.51 4.01 4.42 1xc4A1 GLY 51 HA3 -0.22 -0.04 0.35 -0.51 4.01 3.59 1xc4A1 ILE 52 H -0.00 0.42 0.30 -0.55 8.25 8.41 1xc4A1 ILE 52 HA -0.05 0.22 1.04 -0.75 4.18 4.64 1xc4A1 ILE 52 HB -0.02 -0.05 0.07 -0.04 1.89 1.86 1xc4A1 ILE 52 HG12 -0.13 0.01 -0.06 -0.04 1.49 1.27 1xc4A1 ILE 52 HG13 -0.10 0.04 -0.37 -0.04 1.21 0.73 1xc4A1 ILE 52 HG23 0.02 -0.01 -0.18 -0.04 0.93 0.73 1xc4A1 ILE 52 HD13 -0.11 -0.01 -0.12 -0.04 0.88 0.59 1xc4A1 PRO 53 HA 0.11 0.02 0.59 -0.51 4.44 4.65 1xc4A1 PRO 53 HB2 0.07 0.04 0.32 -0.04 2.28 2.67 1xc4A1 PRO 53 HB3 0.05 0.00 0.10 -0.04 2.02 2.13 1xc4A1 PRO 53 HG2 0.02 0.08 -0.08 -0.04 2.03 2.00 1xc4A1 PRO 53 HG3 -0.00 0.19 0.06 -0.04 2.03 2.24 1xc4A1 PRO 53 HD2 -0.02 0.04 0.23 -0.04 3.68 3.89 1xc4A1 PRO 53 HD3 -0.02 0.16 0.09 -0.04 3.65 3.84 1xc4A1 PHE 54 H 0.23 0.09 0.14 -0.55 8.34 8.25 1xc4A1 PHE 54 HA 0.05 0.03 0.22 -0.75 4.62 4.17 1xc4A1 PHE 54 HB2 0.03 0.09 0.48 -0.04 3.15 3.72 1xc4A1 PHE 54 HB3 0.04 0.06 0.34 -0.04 3.06 3.45 1xc4A1 PHE 54 HD2 0.03 -0.02 0.00 -0.04 7.28 7.26 1xc4A1 PHE 54 HE2 0.02 -0.00 -0.01 -0.04 7.38 7.35 1xc4A1 PHE 54 HZ 0.02 -0.00 -0.01 -0.04 7.32 7.29 1xc4A1 VAL 76 HA -0.04 -0.14 0.23 -0.75 4.13 3.42 1xc4A1 VAL 76 HB -0.04 0.01 0.11 -0.04 2.12 2.17 1xc4A1 VAL 76 HG13 -0.03 0.02 -0.20 -0.04 0.97 0.72 1xc4A1 VAL 76 HG23 -0.03 0.00 0.05 -0.04 0.95 0.93 1xc4A1 THR 77 H -0.03 0.02 0.09 -0.55 8.28 7.81 1xc4A1 THR 77 HA -0.05 0.21 0.52 -0.75 4.39 4.32 1xc4A1 THR 77 HB 0.02 -0.02 0.14 -0.04 4.32 4.42 1xc4A1 THR 77 HG23 -0.04 0.03 0.04 -0.04 1.22 1.21 1xc4A1 PRO 78 HA 0.09 0.13 0.46 -0.51 4.44 4.61 1xc4A1 PRO 78 HB2 0.21 0.00 0.10 -0.04 2.28 2.55 1xc4A1 PRO 78 HB3 0.32 0.09 0.04 -0.04 2.02 2.43 1xc4A1 PRO 78 HG2 0.16 0.07 0.08 -0.04 2.03 2.30 1xc4A1 PRO 78 HG3 0.16 0.11 0.06 -0.04 2.03 2.32 1xc4A1 PRO 78 HD2 0.08 0.07 0.22 -0.04 3.68 4.02 1xc4A1 PRO 78 HD3 0.06 0.20 0.23 -0.04 3.65 4.10 1xc4A1 ALA 79 H 0.11 0.19 -0.04 -0.55 8.40 8.12 1xc4A1 ALA 79 HA 0.15 0.12 0.29 -0.75 4.34 4.15 1xc4A1 ALA 79 HB3 0.05 0.03 0.03 -0.04 1.41 1.47 1xc4A1 GLN 80 H 0.05 0.11 -0.83 -0.55 8.47 7.26 1xc4A1 GLN 80 HA 0.03 0.12 0.57 -0.75 4.36 4.33 1xc4A1 GLN 80 HB2 0.00 0.23 0.05 -0.04 2.15 2.38 1xc4A1 GLN 80 HB3 -0.00 -0.02 -0.03 -0.04 2.02 1.93 1xc4A1 GLN 80 HG2 0.00 0.04 -0.02 -0.04 2.40 2.39 1xc4A1 GLN 80 HG3 0.01 -0.08 -0.08 -0.04 2.39 2.20 1xc4A1 GLN 80 HE21 -0.02 0.04 0.04 -0.04 6.97 6.99 1xc4A1 GLN 80 HE22 -0.01 0.01 0.01 -0.04 7.69 7.66 1xc4A1 CYS 81 H 0.01 0.43 0.06 -0.55 8.50 8.44 1xc4A1 CYS 81 HA -0.07 -0.03 0.38 -0.75 4.58 4.11 1xc4A1 CYS 81 HB2 -0.14 0.05 0.16 -0.04 2.97 2.99 1xc4A1 CYS 81 HB3 -0.20 -0.01 0.01 -0.04 2.97 2.73 1xc4A1 PHE 82 H 0.11 0.72 -0.19 -0.55 8.34 8.42 1xc4A1 PHE 82 HA -0.04 0.07 0.47 -0.75 4.62 4.37 1xc4A1 PHE 82 HB2 -0.02 -0.01 -0.04 -0.04 3.15 3.04 1xc4A1 PHE 82 HB3 -0.04 0.07 -0.06 -0.04 3.06 2.98 1xc4A1 PHE 82 HD2 -0.04 -0.02 -0.14 -0.04 7.28 7.04 1xc4A1 PHE 82 HE2 -0.08 -0.03 -0.16 -0.04 7.38 7.07 1xc4A1 PHE 82 HZ -0.68 -0.03 -0.16 -0.04 7.32 6.41 1xc4A1 GLU 83 H 0.09 0.16 -0.53 -0.55 8.60 7.77 1xc4A1 GLU 83 HA 0.05 0.07 0.47 -0.75 4.29 4.13 1xc4A1 GLU 83 HB2 0.05 0.27 0.28 -0.04 2.09 2.65 1xc4A1 GLU 83 HB3 0.03 0.02 0.23 -0.04 1.99 2.22 1xc4A1 GLU 83 HG2 0.01 -0.04 -0.05 -0.04 2.34 2.22 1xc4A1 GLU 83 HG3 0.02 0.01 0.09 -0.04 2.34 2.42 1xc4A1 MET 84 H 0.00 0.55 -0.16 -0.55 8.47 8.31 1xc4A1 MET 84 HA -0.00 0.03 0.52 -0.75 4.52 4.31 1xc4A1 MET 84 HB2 -0.04 0.14 0.17 -0.04 2.15 2.37 1xc4A1 MET 84 HB3 -0.03 -0.05 0.00 -0.04 2.03 1.91 1xc4A1 MET 84 HG2 -0.02 -0.02 0.02 -0.04 2.63 2.57 1xc4A1 MET 84 HG3 -0.01 0.08 -0.01 -0.04 2.56 2.58 1xc4A1 MET 84 HE3 -0.04 -0.04 0.09 -0.04 2.10 2.07 1xc4A1 LEU 85 H -0.03 0.50 -0.10 -0.55 8.37 8.19 1xc4A1 LEU 85 HA -0.03 -0.03 0.37 -0.75 4.35 3.89 1xc4A1 LEU 85 HB2 0.01 0.12 0.13 -0.04 1.64 1.86 1xc4A1 LEU 85 HB3 -0.02 0.00 -0.02 -0.04 1.64 1.56 1xc4A1 LEU 85 HG -0.14 0.34 0.17 -0.04 1.64 1.97 1xc4A1 LEU 85 HD13 -0.34 -0.05 -0.09 -0.04 0.93 0.41 1xc4A1 LEU 85 HD23 -0.10 -0.03 -0.05 -0.04 0.89 0.68 1xc4A1 ALA 86 H 0.03 0.39 -0.33 -0.55 8.40 7.95 1xc4A1 ALA 86 HA 0.02 0.33 0.53 -0.75 4.34 4.47 1xc4A1 ALA 86 HB3 0.02 0.02 0.14 -0.04 1.41 1.55 1xc4A1 LEU 87 H 0.01 0.33 -0.24 -0.55 8.37 7.92 1xc4A1 LEU 87 HA 0.00 -0.00 0.41 -0.75 4.35 4.00 1xc4A1 LEU 87 HB2 0.01 0.08 0.26 -0.04 1.64 1.95 1xc4A1 LEU 87 HB3 0.01 -0.07 0.01 -0.04 1.64 1.54 1xc4A1 LEU 87 HG 0.01 0.33 0.15 -0.04 1.64 2.09 1xc4A1 LEU 87 HD13 0.00 -0.06 -0.02 -0.04 0.93 0.82 1xc4A1 LEU 87 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.84 1xc4A1 ILE 88 H 0.01 0.77 0.01 -0.55 8.25 8.49 1xc4A1 ILE 88 HA 0.12 -0.06 0.30 -0.75 4.18 3.79 1xc4A1 ILE 88 HB 0.00 0.11 0.12 -0.04 1.89 2.08 1xc4A1 ILE 88 HG12 0.00 -0.11 0.00 -0.04 1.49 1.34 1xc4A1 ILE 88 HG13 -0.01 0.52 0.03 -0.04 1.21 1.71 1xc4A1 ILE 88 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.73 1xc4A1 ILE 88 HD13 -0.06 -0.05 -0.11 -0.04 0.88 0.62 1xc4A1 ARG 89 H 0.02 0.63 -0.09 -0.55 8.46 8.46 1xc4A1 ARG 89 HA 0.02 0.14 0.26 -0.75 4.34 4.00 1xc4A1 ARG 89 HB2 0.00 -0.02 0.17 -0.04 1.90 2.01 1xc4A1 ARG 89 HB3 0.01 0.13 0.21 -0.04 1.80 2.10 1xc4A1 ARG 89 HG2 -0.00 -0.01 -0.05 -0.04 1.67 1.57 1xc4A1 ARG 89 HG3 -0.00 -0.07 -0.27 -0.04 1.67 1.29 1xc4A1 ARG 89 HD2 -0.01 -0.04 0.00 -0.04 3.22 3.14 1xc4A1 ARG 89 HD3 -0.00 0.03 -0.01 -0.04 3.22 3.19 1xc4A1 GLU 90 H 0.00 0.60 -0.13 -0.55 8.60 8.52 1xc4A1 GLU 90 HA -0.02 -0.04 0.34 -0.75 4.29 3.82 1xc4A1 GLU 90 HB2 -0.01 -0.00 0.13 -0.04 2.09 2.17 1xc4A1 GLU 90 HB3 -0.01 0.10 0.18 -0.04 1.99 2.21 1xc4A1 GLU 90 HG2 -0.02 -0.10 -0.00 -0.04 2.34 2.18 1xc4A1 GLU 90 HG3 -0.03 -0.01 -0.18 -0.04 2.34 2.08 1xc4A1 LYS 91 H -0.01 0.59 -0.26 -0.55 8.42 8.18 1xc4A1 LYS 91 HA -0.15 -0.06 0.50 -0.75 4.32 3.85 1xc4A1 LYS 91 HB2 0.00 0.17 0.13 -0.04 1.87 2.12 1xc4A1 LYS 91 HB3 -0.25 -0.05 -0.03 -0.04 1.79 1.41 1xc4A1 LYS 91 HG2 -0.19 -0.04 0.06 -0.04 1.46 1.26 1xc4A1 LYS 91 HG3 -0.07 -0.04 0.00 -0.04 1.46 1.31 1xc4A1 LYS 91 HD2 0.07 -0.02 -0.05 -0.04 1.69 1.66 1xc4A1 LYS 91 HD3 -0.01 -0.07 -0.03 -0.04 1.68 1.52 1xc4A1 LYS 91 HE2 0.03 -0.10 -0.08 -0.04 2.99 2.79 1xc4A1 LYS 91 HE3 -0.00 -0.02 -0.07 -0.04 2.99 2.86 1xc4A1 HIS 92 H 0.05 0.71 -0.12 -0.55 8.41 8.51 1xc4A1 HIS 92 HA -0.02 0.06 0.79 -0.75 4.63 4.70 1xc4A1 HIS 92 HB2 -0.04 0.01 0.05 -0.04 3.26 3.24 1xc4A1 HIS 92 HB3 -0.03 -0.11 0.05 -0.04 3.20 3.06 1xc4A1 HIS 92 HD2 -0.02 0.06 -0.07 -0.04 6.97 6.89 1xc4A1 HIS 92 HE1 -0.01 -0.03 -0.01 -0.04 7.75 7.65 1xc4A1 PRO 93 HA -0.00 0.16 0.44 -0.51 4.44 4.53 1xc4A1 PRO 93 HB2 -0.01 -0.04 -0.02 -0.04 2.28 2.17 1xc4A1 PRO 93 HB3 -0.02 0.04 0.09 -0.04 2.02 2.10 1xc4A1 PRO 93 HG2 -0.01 -0.10 0.09 -0.04 2.03 1.97 1xc4A1 PRO 93 HG3 -0.02 0.00 0.06 -0.04 2.03 2.02 1xc4A1 PRO 93 HD2 -0.04 0.08 0.12 -0.04 3.68 3.80 1xc4A1 PRO 93 HD3 -0.04 0.31 -0.11 -0.04 3.65 3.76 1xc4A1 THR 94 H -0.00 0.04 -0.10 -0.55 8.28 7.67 1xc4A1 THR 94 HA -0.04 0.24 0.91 -0.75 4.39 4.75 1xc4A1 THR 94 HB -0.04 -0.02 0.08 -0.04 4.32 4.31 1xc4A1 THR 94 HG23 -0.01 -0.01 -0.05 -0.04 1.22 1.11 1xc4A1 ILE 95 H -0.01 0.05 -0.21 -0.55 8.25 7.53 1xc4A1 ILE 95 HA -0.09 0.17 0.38 -0.75 4.18 3.89 1xc4A1 ILE 95 HB -0.04 -0.02 -0.01 -0.04 1.89 1.77 1xc4A1 ILE 95 HG12 -0.14 -0.10 -0.19 -0.04 1.49 1.02 1xc4A1 ILE 95 HG13 -0.12 -0.03 -0.60 -0.04 1.21 0.42 1xc4A1 ILE 95 HG23 -0.01 0.01 -0.02 -0.04 0.93 0.86 1xc4A1 ILE 95 HD13 -0.11 0.03 -0.27 -0.04 0.88 0.49 1xc4A1 PRO 96 HA -0.39 0.02 0.43 -0.51 4.44 3.99 1xc4A1 PRO 96 HB2 -0.49 -0.08 0.15 -0.04 2.28 1.82 1xc4A1 PRO 96 HB3 -1.36 -0.03 -0.01 -0.04 2.02 0.57 1xc4A1 PRO 96 HG2 -0.34 0.04 0.04 -0.04 2.03 1.73 1xc4A1 PRO 96 HG3 -0.35 0.05 -0.11 -0.04 2.03 1.58 1xc4A1 PRO 96 HD2 -0.18 0.33 0.45 -0.04 3.68 4.24 1xc4A1 PRO 96 HD3 -0.16 0.19 0.32 -0.04 3.65 3.95 1xc4A1 ILE 97 H -0.18 0.25 0.23 -0.55 8.25 8.00 1xc4A1 ILE 97 HA -0.08 0.12 0.90 -0.75 4.18 4.36 1xc4A1 ILE 97 HB -0.05 0.08 0.10 -0.04 1.89 1.98 1xc4A1 ILE 97 HG12 -0.08 -0.08 -0.18 -0.04 1.49 1.11 1xc4A1 ILE 97 HG13 -0.07 0.37 -0.08 -0.04 1.21 1.39 1xc4A1 ILE 97 HG23 -0.04 -0.05 -0.17 -0.04 0.93 0.63 1xc4A1 ILE 97 HD13 -0.04 -0.02 -0.08 -0.04 0.88 0.70 1xc4A1 GLY 98 H 0.03 0.59 0.24 -0.55 8.43 8.74 1xc4A1 GLY 98 HA2 0.18 0.14 1.07 -0.51 4.01 4.89 1xc4A1 GLY 98 HA3 0.31 0.05 0.28 -0.51 4.01 4.13 1xc4A1 LEU 99 H 0.10 0.54 0.32 -0.55 8.37 8.79 1xc4A1 LEU 99 HA 0.02 0.31 0.97 -0.75 4.35 4.90 1xc4A1 LEU 99 HB2 0.05 -0.07 0.07 -0.04 1.64 1.65 1xc4A1 LEU 99 HB3 0.00 -0.03 0.05 -0.04 1.64 1.62 1xc4A1 LEU 99 HG -0.01 0.05 -0.06 -0.04 1.64 1.58 1xc4A1 LEU 99 HD13 -0.10 -0.01 -0.09 -0.04 0.93 0.69 1xc4A1 LEU 99 HD23 -0.10 0.00 -0.12 -0.04 0.89 0.63 1xc4A1 LEU 100 H 0.04 0.50 0.18 -0.55 8.37 8.54 1xc4A1 LEU 100 HA 0.02 0.21 0.87 -0.75 4.35 4.70 1xc4A1 LEU 100 HB2 0.18 0.08 -0.23 -0.04 1.64 1.63 1xc4A1 LEU 100 HB3 0.32 -0.03 -0.08 -0.04 1.64 1.81 1xc4A1 LEU 100 HG 0.02 -0.00 -0.11 -0.04 1.64 1.50 1xc4A1 LEU 100 HD13 0.12 -0.03 -0.16 -0.04 0.93 0.83 1xc4A1 LEU 100 HD23 -0.14 0.02 -0.07 -0.04 0.89 0.66 1xc4A1 MET 101 H -0.08 0.63 0.28 -0.55 8.47 8.76 1xc4A1 MET 101 HA -0.25 0.11 0.62 -0.75 4.52 4.25 1xc4A1 MET 101 HB2 -0.06 0.01 0.13 -0.04 2.15 2.18 1xc4A1 MET 101 HB3 -0.04 0.12 0.18 -0.04 2.03 2.25 1xc4A1 MET 101 HG2 0.03 0.04 -0.18 -0.04 2.63 2.47 1xc4A1 MET 101 HG3 0.00 -0.11 -0.38 -0.04 2.56 2.02 1xc4A1 MET 101 HE3 -0.34 -0.01 -0.12 -0.04 2.10 1.59 1xc4A1 TYR 102 H -0.07 0.22 0.18 -0.55 8.29 8.07 1xc4A1 TYR 102 HA -0.05 0.05 0.69 -0.75 4.56 4.50 1xc4A1 TYR 102 HB2 -0.02 0.07 0.10 -0.04 3.06 3.17 1xc4A1 TYR 102 HB3 -0.01 -0.08 0.14 -0.04 2.98 2.98 1xc4A1 TYR 102 HD2 -0.02 -0.07 0.06 -0.04 7.15 7.09 1xc4A1 TYR 102 HE2 -0.01 0.04 -0.01 -0.04 6.85 6.83 1xc4A1 ALA 103 H 0.13 0.14 0.07 -0.55 8.40 8.20 1xc4A1 ALA 103 HA -0.12 0.14 0.34 -0.75 4.34 3.94 1xc4A1 ALA 103 HB3 0.06 0.04 0.02 -0.04 1.41 1.49 1xc4A1 ASN 104 H 0.11 0.08 -0.26 -0.55 8.53 7.92 1xc4A1 ASN 104 HA 0.21 0.11 0.35 -0.75 4.76 4.68 1xc4A1 ASN 104 HB2 0.02 -0.01 0.07 -0.04 2.88 2.92 1xc4A1 ASN 104 HB3 -0.00 0.07 -0.06 -0.04 2.79 2.75 1xc4A1 ASN 104 HD21 -0.03 0.03 -0.02 -0.04 7.03 6.98 1xc4A1 ASN 104 HD22 -0.02 0.03 -0.02 -0.04 7.74 7.69 1xc4A1 LEU 105 H -0.01 0.18 -0.10 -0.55 8.37 7.89 1xc4A1 LEU 105 HA 0.03 0.06 0.33 -0.75 4.35 4.01 1xc4A1 LEU 105 HB2 0.03 0.02 0.06 -0.04 1.64 1.70 1xc4A1 LEU 105 HB3 -0.15 0.03 -0.00 -0.04 1.64 1.48 1xc4A1 LEU 105 HG 0.11 0.07 -0.06 -0.04 1.64 1.71 1xc4A1 LEU 105 HD13 0.11 -0.00 -0.28 -0.04 0.93 0.71 1xc4A1 LEU 105 HD23 0.16 -0.02 0.03 -0.04 0.89 1.03 1xc4A1 VAL 106 H -0.32 0.13 -0.43 -0.55 8.24 7.08 1xc4A1 VAL 106 HA -0.71 0.07 0.25 -0.75 4.13 2.98 1xc4A1 VAL 106 HB -0.37 0.07 0.03 -0.04 2.12 1.81 1xc4A1 VAL 106 HG13 -0.17 -0.00 -0.16 -0.04 0.97 0.59 1xc4A1 VAL 106 HG23 -0.91 0.02 -0.11 -0.04 0.95 -0.10 1xc4A1 PHE 107 H -0.12 0.82 0.02 -0.55 8.34 8.51 1xc4A1 PHE 107 HA -0.01 -0.09 0.36 -0.75 4.62 4.13 1xc4A1 PHE 107 HB2 0.01 0.05 0.13 -0.04 3.15 3.30 1xc4A1 PHE 107 HB3 0.01 -0.04 0.02 -0.04 3.06 3.01 1xc4A1 PHE 107 HD2 0.03 -0.08 -0.13 -0.04 7.28 7.06 1xc4A1 PHE 107 HE2 0.08 -0.03 -0.02 -0.04 7.38 7.36 1xc4A1 PHE 107 HZ 0.33 0.05 -0.00 -0.04 7.32 7.65 1xc4A1 ASN 108 H 0.06 0.39 -0.71 -0.55 8.53 7.72 1xc4A1 ASN 108 HA 0.08 0.01 0.47 -0.75 4.76 4.57 1xc4A1 ASN 108 HB2 0.06 -0.10 0.00 -0.04 2.88 2.81 1xc4A1 ASN 108 HB3 0.05 0.26 0.22 -0.04 2.79 3.28 1xc4A1 ASN 108 HD21 0.07 -0.04 -0.07 -0.04 7.03 6.95 1xc4A1 ASN 108 HD22 0.06 -0.01 0.03 -0.04 7.74 7.78 1xc4A1 LYS 109 H 0.05 0.46 -0.00 -0.55 8.42 8.38 1xc4A1 LYS 109 HA 0.06 0.10 0.61 -0.75 4.32 4.33 1xc4A1 LYS 109 HB2 0.17 0.03 0.01 -0.04 1.87 2.04 1xc4A1 LYS 109 HB3 0.08 -0.03 0.09 -0.04 1.79 1.89 1xc4A1 LYS 109 HG2 0.09 -0.02 -0.03 -0.04 1.46 1.45 1xc4A1 LYS 109 HG3 0.12 0.00 -0.02 -0.04 1.46 1.52 1xc4A1 LYS 109 HD2 0.21 -0.10 -0.04 -0.04 1.69 1.72 1xc4A1 LYS 109 HD3 0.38 0.01 -0.07 -0.04 1.68 1.96 1xc4A1 LYS 109 HE2 0.02 0.06 -0.10 -0.04 2.99 2.94 1xc4A1 LYS 109 HE3 -0.00 -0.03 -0.04 -0.04 2.99 2.88 1xc4A1 GLY 110 H 0.07 0.24 -0.77 -0.55 8.43 7.43 1xc4A1 GLY 110 HA2 0.07 -0.01 0.33 -0.51 4.01 3.89 1xc4A1 GLY 110 HA3 0.05 0.03 0.42 -0.51 4.01 4.01 1xc4A1 ILE 111 H 0.03 0.13 0.04 -0.55 8.25 7.89 1xc4A1 ILE 111 HA 0.02 0.04 0.20 -0.75 4.18 3.69 1xc4A1 ILE 111 HB -0.06 -0.07 0.12 -0.04 1.89 1.84 1xc4A1 ILE 111 HG12 -0.52 0.02 -0.04 -0.04 1.49 0.91 1xc4A1 ILE 111 HG13 -0.55 -0.01 -0.07 -0.04 1.21 0.54 1xc4A1 ILE 111 HG23 -0.10 0.03 -0.20 -0.04 0.93 0.61 1xc4A1 ILE 111 HD13 0.08 -0.00 0.04 -0.04 0.88 0.96 1xc4A1 ASP 112 H 0.07 0.06 -0.12 -0.55 8.40 7.87 1xc4A1 ASP 112 HA 0.27 0.06 0.36 -0.75 4.63 4.57 1xc4A1 ASP 112 HB2 0.11 0.00 0.10 -0.04 2.71 2.87 1xc4A1 ASP 112 HB3 0.09 -0.04 0.08 -0.04 2.70 2.79 1xc4A1 GLU 113 H 0.06 0.13 -0.09 -0.55 8.60 8.16 1xc4A1 GLU 113 HA -0.08 -0.01 0.35 -0.75 4.29 3.78 1xc4A1 GLU 113 HB2 -0.00 -0.11 0.13 -0.04 2.09 2.06 1xc4A1 GLU 113 HB3 0.03 0.54 0.23 -0.04 1.99 2.76 1xc4A1 GLU 113 HG2 -0.05 -0.01 -0.19 -0.04 2.34 2.05 1xc4A1 GLU 113 HG3 -0.08 -0.06 0.06 -0.04 2.34 2.22 1xc4A1 PHE 114 H 0.19 0.52 -0.49 -0.55 8.34 8.01 1xc4A1 PHE 114 HA -0.11 -0.00 0.36 -0.75 4.62 4.11 1xc4A1 PHE 114 HB2 -0.03 0.03 -0.06 -0.04 3.15 3.04 1xc4A1 PHE 114 HB3 -0.08 0.15 0.13 -0.04 3.06 3.22 1xc4A1 PHE 114 HD2 -0.39 0.02 -0.13 -0.04 7.28 6.75 1xc4A1 PHE 114 HE2 -0.02 -0.01 -0.18 -0.04 7.38 7.13 1xc4A1 PHE 114 HZ -0.05 -0.01 -0.17 -0.04 7.32 7.05 1xc4A1 TYR 115 H 0.32 0.39 0.03 -0.55 8.29 8.47 1xc4A1 TYR 115 HA -0.12 -0.01 0.29 -0.75 4.56 3.96 1xc4A1 TYR 115 HB2 0.27 0.07 0.02 -0.04 3.06 3.37 1xc4A1 TYR 115 HB3 0.19 0.13 -0.15 -0.04 2.98 3.10 1xc4A1 TYR 115 HD2 0.15 0.16 -0.10 -0.04 7.15 7.32 1xc4A1 TYR 115 HE2 0.14 -0.02 -0.08 -0.04 6.85 6.85 1xc4A1 ALA 116 H -0.22 0.64 -0.25 -0.55 8.40 8.01 1xc4A1 ALA 116 HA -0.48 0.09 0.40 -0.75 4.34 3.60 1xc4A1 ALA 116 HB3 -0.64 -0.00 0.02 -0.04 1.41 0.75 1xc4A1 ARG 117 H -0.29 0.53 -0.34 -0.55 8.46 7.81 1xc4A1 ARG 117 HA -0.27 0.01 0.50 -0.75 4.34 3.84 1xc4A1 ARG 117 HB2 -0.39 0.37 0.26 -0.04 1.90 2.11 1xc4A1 ARG 117 HB3 -0.95 -0.06 -0.01 -0.04 1.80 0.74 1xc4A1 ARG 117 HG2 -0.30 -0.02 0.03 -0.04 1.67 1.35 1xc4A1 ARG 117 HG3 -0.56 -0.10 -0.00 -0.04 1.67 0.97 1xc4A1 ARG 117 HD2 -0.78 -0.06 0.01 -0.04 3.22 2.35 1xc4A1 ARG 117 HD3 -0.33 0.02 0.17 -0.04 3.22 3.04 1xc4A1 CYS 118 H -0.26 0.35 -0.35 -0.55 8.50 7.69 1xc4A1 CYS 118 HA 0.07 -0.02 0.60 -0.75 4.58 4.48 1xc4A1 CYS 118 HB2 -0.16 0.16 0.10 -0.04 2.97 3.03 1xc4A1 CYS 118 HB3 -0.06 -0.00 -0.10 -0.04 2.97 2.76 1xc4A1 GLU 119 H -0.05 0.59 -0.01 -0.55 8.60 8.58 1xc4A1 GLU 119 HA 0.03 0.20 0.41 -0.75 4.29 4.19 1xc4A1 GLU 119 HB2 0.10 0.41 0.16 -0.04 2.09 2.72 1xc4A1 GLU 119 HB3 0.01 -0.05 0.15 -0.04 1.99 2.05 1xc4A1 GLU 119 HG2 0.03 -0.10 -0.11 -0.04 2.34 2.12 1xc4A1 GLU 119 HG3 0.06 0.10 0.01 -0.04 2.34 2.47 1xc4A1 LYS 120 H -0.08 0.10 -0.62 -0.55 8.42 7.26 1xc4A1 LYS 120 HA -0.02 0.15 0.65 -0.75 4.32 4.34 1xc4A1 LYS 120 HB2 -0.10 0.02 0.06 -0.04 1.87 1.80 1xc4A1 LYS 120 HB3 -0.05 -0.08 0.05 -0.04 1.79 1.66 1xc4A1 LYS 120 HG2 -0.05 -0.06 -0.02 -0.04 1.46 1.30 1xc4A1 LYS 120 HG3 -0.08 0.34 0.07 -0.04 1.46 1.74 1xc4A1 LYS 120 HD2 -0.13 -0.05 -0.06 -0.04 1.69 1.42 1xc4A1 LYS 120 HD3 -0.07 -0.09 -0.02 -0.04 1.68 1.46 1xc4A1 LYS 120 HE2 -0.06 -0.04 -0.03 -0.04 2.99 2.82 1xc4A1 LYS 120 HE3 -0.13 0.09 -0.08 -0.04 2.99 2.84 1xc4A1 VAL 121 H -0.01 0.21 -0.30 -0.55 8.24 7.60 1xc4A1 VAL 121 HA 0.01 0.17 0.85 -0.75 4.13 4.41 1xc4A1 VAL 121 HB 0.08 -0.10 0.04 -0.04 2.12 2.10 1xc4A1 VAL 121 HG13 0.08 -0.02 -0.00 -0.04 0.97 0.99 1xc4A1 VAL 121 HG23 0.21 0.01 0.12 -0.04 0.95 1.25 1xc4A1 GLY 122 H 0.01 0.30 -0.27 -0.55 8.43 7.93 1xc4A1 GLY 122 HA2 0.00 0.04 0.26 -0.51 4.01 3.81 1xc4A1 GLY 122 HA3 0.00 0.17 0.89 -0.51 4.01 4.56 1xc4A1 VAL 123 H 0.02 -0.02 -0.11 -0.55 8.24 7.58 1xc4A1 VAL 123 HA -0.00 -0.01 0.39 -0.75 4.13 3.75 1xc4A1 VAL 123 HB 0.01 0.03 -0.01 -0.04 2.12 2.12 1xc4A1 VAL 123 HG13 0.04 -0.05 -0.04 -0.04 0.97 0.88 1xc4A1 VAL 123 HG23 -0.03 -0.04 -0.02 -0.04 0.95 0.83 1xc4A1 ASP 124 H 0.05 0.88 0.54 -0.55 8.40 9.32 1xc4A1 ASP 124 HA 0.07 0.32 1.05 -0.75 4.63 5.31 1xc4A1 ASP 124 HB2 0.02 -0.05 0.03 -0.04 2.71 2.67 1xc4A1 ASP 124 HB3 0.07 -0.03 0.15 -0.04 2.70 2.84 1xc4A1 SER 125 H 0.18 0.27 0.39 -0.55 8.46 8.75 1xc4A1 SER 125 HA 0.16 0.10 0.77 -0.75 4.49 4.76 1xc4A1 SER 125 HB2 0.05 0.11 0.07 -0.04 3.95 4.14 1xc4A1 SER 125 HB3 0.30 0.09 -0.17 -0.04 3.93 4.11 1xc4A1 VAL 126 H 0.09 0.55 0.17 -0.55 8.24 8.50 1xc4A1 VAL 126 HA 0.10 0.08 0.80 -0.75 4.13 4.36 1xc4A1 VAL 126 HB 0.21 -0.01 -0.01 -0.04 2.12 2.26 1xc4A1 VAL 126 HG13 0.18 -0.03 -0.21 -0.04 0.97 0.88 1xc4A1 VAL 126 HG23 0.05 0.04 -0.39 -0.04 0.95 0.60 1xc4A1 LEU 127 H 0.04 0.57 0.16 -0.55 8.37 8.60 1xc4A1 LEU 127 HA -0.13 0.23 0.82 -0.75 4.35 4.51 1xc4A1 LEU 127 HB2 -0.04 0.03 -0.05 -0.04 1.64 1.54 1xc4A1 LEU 127 HB3 0.02 0.06 0.21 -0.04 1.64 1.88 1xc4A1 LEU 127 HG -0.13 0.09 -0.25 -0.04 1.64 1.31 1xc4A1 LEU 127 HD13 -0.09 0.00 -0.18 -0.04 0.93 0.62 1xc4A1 LEU 127 HD23 -0.15 -0.05 -0.27 -0.04 0.89 0.38 1xc4A1 VAL 128 H -0.15 0.31 0.09 -0.55 8.24 7.95 1xc4A1 VAL 128 HA -0.11 0.33 0.78 -0.75 4.13 4.38 1xc4A1 VAL 128 HB -0.36 0.07 0.17 -0.04 2.12 1.96 1xc4A1 VAL 128 HG13 -0.21 -0.06 -0.28 -0.04 0.97 0.38 1xc4A1 VAL 128 HG23 0.01 0.03 -0.19 -0.04 0.95 0.75 1xc4A1 ALA 129 H -0.13 0.39 0.07 -0.55 8.40 8.18 1xc4A1 ALA 129 HA -0.07 0.07 0.22 -0.75 4.34 3.81 1xc4A1 ALA 129 HB3 0.01 -0.03 0.06 -0.04 1.41 1.41 1xc4A1 ASP 130 H 0.24 -0.01 0.05 -0.55 8.40 8.14 1xc4A1 ASP 130 HA 0.04 0.04 0.26 -0.75 4.63 4.22 1xc4A1 ASP 130 HB2 0.06 0.06 -0.02 -0.04 2.71 2.78 1xc4A1 ASP 130 HB3 0.03 0.03 0.13 -0.04 2.70 2.84 1xc4A1 VAL 131 H -0.09 0.25 -0.54 -0.55 8.24 7.30 1xc4A1 VAL 131 HA -0.05 -0.02 0.52 -0.75 4.13 3.83 1xc4A1 VAL 131 HB -0.35 0.20 0.20 -0.04 2.12 2.13 1xc4A1 VAL 131 HG13 -0.37 0.03 -0.18 -0.04 0.97 0.40 1xc4A1 VAL 131 HG23 -0.76 -0.07 0.00 -0.04 0.95 0.08 1xc4A1 PRO 132 HA 0.00 0.13 0.56 -0.51 4.44 4.63 1xc4A1 PRO 132 HB2 0.00 -0.11 0.10 -0.04 2.28 2.23 1xc4A1 PRO 132 HB3 0.01 0.09 0.14 -0.04 2.02 2.22 1xc4A1 PRO 132 HG2 0.02 -0.18 0.06 -0.04 2.03 1.89 1xc4A1 PRO 132 HG3 0.02 0.06 0.10 -0.04 2.03 2.17 1xc4A1 PRO 132 HD2 0.03 0.01 0.27 -0.04 3.68 3.95 1xc4A1 PRO 132 HD3 0.02 0.36 0.35 -0.04 3.65 4.34 1xc4A1 VAL 133 H 0.01 0.15 0.19 -0.55 8.24 8.03 1xc4A1 VAL 133 HA 0.02 0.17 0.35 -0.75 4.13 3.91 1xc4A1 VAL 133 HB -0.03 -0.07 0.12 -0.04 2.12 2.11 1xc4A1 VAL 133 HG13 -0.19 0.02 -0.07 -0.04 0.97 0.69 1xc4A1 VAL 133 HG23 0.02 0.02 0.13 -0.04 0.95 1.07 1xc4A1 GLU 134 H -0.02 0.07 -0.12 -0.55 8.60 7.99 1xc4A1 GLU 134 HA -0.09 0.17 0.51 -0.75 4.29 4.13 1xc4A1 GLU 134 HB2 -0.01 -0.01 0.03 -0.04 2.09 2.06 1xc4A1 GLU 134 HB3 -0.01 0.04 0.10 -0.04 1.99 2.07 1xc4A1 GLU 134 HG2 -0.00 0.03 0.03 -0.04 2.34 2.35 1xc4A1 GLU 134 HG3 -0.01 0.06 0.01 -0.04 2.34 2.35 1xc4A1 GLU 135 H 0.00 0.30 -0.45 -0.55 8.60 7.91 1xc4A1 GLU 135 HA 0.05 0.19 0.86 -0.75 4.29 4.64 1xc4A1 GLU 135 HB2 0.07 0.08 0.06 -0.04 2.09 2.26 1xc4A1 GLU 135 HB3 0.11 -0.01 0.16 -0.04 1.99 2.20 1xc4A1 GLU 135 HG2 0.02 -0.08 -0.07 -0.04 2.34 2.17 1xc4A1 GLU 135 HG3 0.04 0.02 0.00 -0.04 2.34 2.36 1xc4A1 SER 136 H 0.00 0.32 -0.32 -0.55 8.46 7.92 1xc4A1 SER 136 HA 0.08 0.06 0.46 -0.75 4.49 4.34 1xc4A1 SER 136 HB2 0.27 -0.07 0.04 -0.04 3.95 4.15 1xc4A1 SER 136 HB3 0.16 0.11 0.04 -0.04 3.93 4.21 1xc4A1 ALA 137 H 0.02 0.16 -0.26 -0.55 8.40 7.77 1xc4A1 ALA 137 HA 0.00 0.06 0.30 -0.75 4.34 3.95 1xc4A1 ALA 137 HB3 0.01 0.03 0.03 -0.04 1.41 1.45 1xc4A1 PRO 138 HA -0.05 0.05 0.45 -0.51 4.44 4.38 1xc4A1 PRO 138 HB2 -0.26 -0.03 0.02 -0.04 2.28 1.97 1xc4A1 PRO 138 HB3 -0.05 0.02 0.10 -0.04 2.02 2.05 1xc4A1 PRO 138 HG2 -0.12 0.04 0.00 -0.04 2.03 1.91 1xc4A1 PRO 138 HG3 0.08 0.03 0.03 -0.04 2.03 2.13 1xc4A1 PRO 138 HD2 0.24 0.17 -0.57 -0.04 3.68 3.48 1xc4A1 PRO 138 HD3 0.09 0.08 0.02 -0.04 3.65 3.80 1xc4A1 PHE 139 H 0.42 0.72 -0.10 -0.55 8.34 8.83 1xc4A1 PHE 139 HA -0.14 0.01 0.59 -0.75 4.62 4.33 1xc4A1 PHE 139 HB2 0.01 0.10 0.15 -0.04 3.15 3.37 1xc4A1 PHE 139 HB3 0.09 -0.01 0.03 -0.04 3.06 3.13 1xc4A1 PHE 139 HD2 0.09 0.13 0.05 -0.04 7.28 7.51 1xc4A1 PHE 139 HE2 -0.18 0.03 0.01 -0.04 7.38 7.19 1xc4A1 PHE 139 HZ -0.50 -0.04 -0.01 -0.04 7.32 6.72 1xc4A1 ARG 140 H 0.18 0.43 -0.05 -0.55 8.46 8.47 1xc4A1 ARG 140 HA 0.05 0.08 0.37 -0.75 4.34 4.09 1xc4A1 ARG 140 HB2 0.22 -0.06 -0.03 -0.04 1.90 1.98 1xc4A1 ARG 140 HB3 0.06 0.04 0.01 -0.04 1.80 1.87 1xc4A1 ARG 140 HG2 0.11 -0.02 -0.07 -0.04 1.67 1.65 1xc4A1 ARG 140 HG3 0.21 0.13 0.12 -0.04 1.67 2.10 1xc4A1 ARG 140 HD2 0.25 0.08 0.06 -0.04 3.22 3.56 1xc4A1 ARG 140 HD3 0.31 -0.01 -0.03 -0.04 3.22 3.45 1xc4A1 GLN 141 H -0.03 0.34 -0.46 -0.55 8.47 7.78 1xc4A1 GLN 141 HA -0.05 0.12 0.51 -0.75 4.36 4.19 1xc4A1 GLN 141 HB2 -0.07 0.01 0.10 -0.04 2.15 2.15 1xc4A1 GLN 141 HB3 -0.06 -0.04 -0.02 -0.04 2.02 1.86 1xc4A1 GLN 141 HG2 -0.01 0.00 -0.03 -0.04 2.40 2.32 1xc4A1 GLN 141 HG3 -0.01 0.32 0.03 -0.04 2.39 2.69 1xc4A1 GLN 141 HE21 -0.01 -0.04 -0.06 -0.04 6.97 6.82 1xc4A1 GLN 141 HE22 -0.00 0.01 -0.07 -0.04 7.69 7.59 1xc4A1 ALA 142 H -0.19 0.45 -0.04 -0.55 8.40 8.08 1xc4A1 ALA 142 HA -0.17 -0.03 0.37 -0.75 4.34 3.76 1xc4A1 ALA 142 HB3 -0.28 0.00 0.09 -0.04 1.41 1.18 1xc4A1 ALA 143 H -0.54 0.73 -0.22 -0.55 8.40 7.82 1xc4A1 ALA 143 HA -0.07 -0.01 0.32 -0.75 4.34 3.83 1xc4A1 ALA 143 HB3 -0.12 0.02 -0.16 -0.04 1.41 1.10 1xc4A1 LEU 144 H -0.11 0.28 -0.29 -0.55 8.37 7.70 1xc4A1 LEU 144 HA -0.01 0.08 0.50 -0.75 4.35 4.17 1xc4A1 LEU 144 HB2 -0.05 0.05 0.25 -0.04 1.64 1.85 1xc4A1 LEU 144 HB3 -0.02 -0.10 0.08 -0.04 1.64 1.56 1xc4A1 LEU 144 HG 0.00 0.28 0.24 -0.04 1.64 2.12 1xc4A1 LEU 144 HD13 0.04 -0.04 0.04 -0.04 0.93 0.92 1xc4A1 LEU 144 HD23 0.03 0.00 0.07 -0.04 0.89 0.95 1xc4A1 ARG 145 H -0.18 0.53 -0.16 -0.55 8.46 8.09 1xc4A1 ARG 145 HA -0.15 0.01 0.45 -0.75 4.34 3.89 1xc4A1 ARG 145 HB2 -0.65 0.08 0.08 -0.04 1.90 1.36 1xc4A1 ARG 145 HB3 -0.40 -0.08 0.03 -0.04 1.80 1.30 1xc4A1 ARG 145 HG2 -0.13 -0.02 -0.02 -0.04 1.67 1.45 1xc4A1 ARG 145 HG3 -0.18 0.15 -0.27 -0.04 1.67 1.33 1xc4A1 ARG 145 HD2 -0.12 -0.01 -0.02 -0.04 3.22 3.02 1xc4A1 ARG 145 HD3 -0.08 -0.05 -0.07 -0.04 3.22 2.98 1xc4A1 HIS 146 H -0.15 0.40 -0.34 -0.55 8.41 7.78 1xc4A1 HIS 146 HA 0.02 0.16 0.83 -0.75 4.63 4.88 1xc4A1 HIS 146 HB2 0.10 0.01 -0.11 -0.04 3.26 3.22 1xc4A1 HIS 146 HB3 0.04 -0.00 0.02 -0.04 3.20 3.21 1xc4A1 HIS 146 HD2 0.11 -0.02 -0.01 -0.04 6.97 7.00 1xc4A1 HIS 146 HE1 0.01 -0.05 -0.09 -0.04 7.75 7.58 1xc4A1 ASN 147 H 0.02 0.24 -0.49 -0.55 8.53 7.75 1xc4A1 ASN 147 HA 0.05 0.02 0.33 -0.75 4.76 4.40 1xc4A1 ASN 147 HB2 0.06 0.04 -0.10 -0.04 2.88 2.85 1xc4A1 ASN 147 HB3 0.05 -0.04 0.16 -0.04 2.79 2.92 1xc4A1 ASN 147 HD21 0.03 -0.05 0.00 -0.04 7.03 6.97 1xc4A1 ASN 147 HD22 0.04 0.01 -0.07 -0.04 7.74 7.67 1xc4A1 VAL 148 H 0.08 0.78 0.02 -0.55 8.24 8.57 1xc4A1 VAL 148 HA 0.12 0.26 0.69 -0.75 4.13 4.45 1xc4A1 VAL 148 HB 0.26 -0.16 -0.07 -0.04 2.12 2.11 1xc4A1 VAL 148 HG13 0.22 -0.03 -0.36 -0.04 0.97 0.76 1xc4A1 VAL 148 HG23 0.17 0.10 -0.27 -0.04 0.95 0.91 1xc4A1 ALA 149 H 0.13 0.70 0.37 -0.55 8.40 9.06 1xc4A1 ALA 149 HA 0.05 0.19 0.75 -0.75 4.34 4.58 1xc4A1 ALA 149 HB3 0.06 0.02 -0.08 -0.04 1.41 1.37 1xc4A1 PRO 150 HA -0.12 -0.00 0.52 -0.51 4.44 4.33 1xc4A1 PRO 150 HB2 0.06 0.14 0.21 -0.04 2.28 2.65 1xc4A1 PRO 150 HB3 -0.06 -0.12 0.07 -0.04 2.02 1.88 1xc4A1 PRO 150 HG2 0.07 0.14 0.21 -0.04 2.03 2.41 1xc4A1 PRO 150 HG3 -0.01 -0.03 0.08 -0.04 2.03 2.02 1xc4A1 PRO 150 HD2 0.04 0.04 0.31 -0.04 3.68 4.04 1xc4A1 PRO 150 HD3 0.03 0.38 0.37 -0.04 3.65 4.39 1xc4A1 ILE 151 H -0.31 0.21 0.19 -0.55 8.25 7.80 1xc4A1 ILE 151 HA -0.37 0.32 0.89 -0.75 4.18 4.27 1xc4A1 ILE 151 HB -0.23 -0.13 -0.15 -0.04 1.89 1.35 1xc4A1 ILE 151 HG12 -0.24 0.09 -0.22 -0.04 1.49 1.09 1xc4A1 ILE 151 HG13 -0.48 -0.08 -0.15 -0.04 1.21 0.45 1xc4A1 ILE 151 HG23 -0.35 -0.01 -0.20 -0.04 0.93 0.33 1xc4A1 ILE 151 HD13 -0.78 0.02 -0.06 -0.04 0.88 0.03 1xc4A1 PHE 152 H -0.06 0.27 0.18 -0.55 8.34 8.18 1xc4A1 PHE 152 HA -0.04 0.15 0.84 -0.75 4.62 4.82 1xc4A1 PHE 152 HB2 0.01 0.06 -0.05 -0.04 3.15 3.13 1xc4A1 PHE 152 HB3 0.01 -0.05 0.03 -0.04 3.06 3.01 1xc4A1 PHE 152 HD2 -0.01 0.03 -0.09 -0.04 7.28 7.18 1xc4A1 PHE 152 HE2 0.00 0.12 -0.39 -0.04 7.38 7.07 1xc4A1 PHE 152 HZ -0.02 -0.05 -0.12 -0.04 7.32 7.09 1xc4A1 ILE 153 H 0.16 0.16 0.13 -0.55 8.25 8.15 1xc4A1 ILE 153 HA 0.17 0.36 1.01 -0.75 4.18 4.96 1xc4A1 ILE 153 HB 0.02 -0.04 0.05 -0.04 1.89 1.88 1xc4A1 ILE 153 HG12 -0.17 0.05 -0.24 -0.04 1.49 1.09 1xc4A1 ILE 153 HG13 -0.03 -0.03 -0.12 -0.04 1.21 0.99 1xc4A1 ILE 153 HG23 0.02 -0.01 -0.14 -0.04 0.93 0.76 1xc4A1 ILE 153 HD13 -0.14 -0.02 -0.10 -0.04 0.88 0.58 1xc4A1 CYS 154 H 0.16 0.74 0.23 -0.55 8.50 9.09 1xc4A1 CYS 154 HA 0.06 0.13 0.83 -0.75 4.58 4.85 1xc4A1 CYS 154 HB2 0.07 0.03 -0.14 -0.04 2.97 2.89 1xc4A1 CYS 154 HB3 0.08 -0.02 0.06 -0.04 2.97 3.04 1xc4A1 PRO 155 HA 0.02 0.10 0.47 -0.51 4.44 4.53 1xc4A1 PRO 155 HB2 0.00 -0.03 -0.03 -0.04 2.28 2.18 1xc4A1 PRO 155 HB3 0.00 0.02 0.05 -0.04 2.02 2.05 1xc4A1 PRO 155 HG2 0.02 -0.05 -0.08 -0.04 2.03 1.88 1xc4A1 PRO 155 HG3 0.02 0.04 0.00 -0.04 2.03 2.04 1xc4A1 PRO 155 HD2 0.04 0.08 0.22 -0.04 3.68 3.98 1xc4A1 PRO 155 HD3 0.03 0.21 0.05 -0.04 3.65 3.91 1xc4A1 PRO 156 HA 0.03 0.12 0.38 -0.51 4.44 4.46 1xc4A1 PRO 156 HB2 0.02 -0.07 -0.08 -0.04 2.28 2.11 1xc4A1 PRO 156 HB3 0.02 0.05 -0.13 -0.04 2.02 1.92 1xc4A1 PRO 156 HG2 -0.00 -0.01 -0.14 -0.04 2.03 1.83 1xc4A1 PRO 156 HG3 -0.02 0.11 -0.12 -0.04 2.03 1.96 1xc4A1 PRO 156 HD2 -0.02 -0.01 0.14 -0.04 3.68 3.76 1xc4A1 PRO 156 HD3 -0.00 0.20 -0.06 -0.04 3.65 3.74 1xc4A1 ASN 157 H 0.02 0.01 -0.62 -0.55 8.53 7.38 1xc4A1 ASN 157 HA 0.03 0.25 0.84 -0.75 4.76 5.12 1xc4A1 ASN 157 HB2 0.01 0.10 0.13 -0.04 2.88 3.08 1xc4A1 ASN 157 HB3 0.01 -0.07 -0.58 -0.04 2.79 2.11 1xc4A1 ASN 157 HD21 0.00 -0.07 -0.01 -0.04 7.03 6.90 1xc4A1 ASN 157 HD22 0.01 0.06 0.05 -0.04 7.74 7.82 1xc4A1 ALA 158 H 0.04 0.40 -0.32 -0.55 8.40 7.98 1xc4A1 ALA 158 HA 0.03 -0.04 0.52 -0.75 4.34 4.09 1xc4A1 ALA 158 HB3 0.04 0.00 -0.00 -0.04 1.41 1.41 1xc4A1 ASP 159 H 0.03 0.05 0.21 -0.55 8.40 8.14 1xc4A1 ASP 159 HA 0.05 0.21 0.52 -0.75 4.63 4.66 1xc4A1 ASP 159 HB2 0.03 -0.02 0.16 -0.04 2.71 2.83 1xc4A1 ASP 159 HB3 0.02 0.15 0.15 -0.04 2.70 2.99 1xc4A1 ASP 160 H 0.07 0.19 0.15 -0.55 8.40 8.26 1xc4A1 ASP 160 HA 0.13 0.14 0.32 -0.75 4.63 4.46 1xc4A1 ASP 160 HB2 0.10 0.05 0.14 -0.04 2.71 2.96 1xc4A1 ASP 160 HB3 0.05 -0.05 0.08 -0.04 2.70 2.74 1xc4A1 ASP 161 H 0.02 0.00 -0.38 -0.55 8.40 7.50 1xc4A1 ASP 161 HA -0.03 0.11 0.39 -0.75 4.63 4.35 1xc4A1 ASP 161 HB2 0.01 -0.10 0.10 -0.04 2.71 2.68 1xc4A1 ASP 161 HB3 -0.01 0.05 -0.02 -0.04 2.70 2.68 1xc4A1 LEU 162 H 0.01 0.04 -0.04 -0.55 8.37 7.84 1xc4A1 LEU 162 HA 0.01 -0.01 0.36 -0.75 4.35 3.95 1xc4A1 LEU 162 HB2 0.02 -0.07 0.16 -0.04 1.64 1.71 1xc4A1 LEU 162 HB3 0.03 0.07 0.09 -0.04 1.64 1.79 1xc4A1 LEU 162 HG 0.02 0.08 -0.19 -0.04 1.64 1.51 1xc4A1 LEU 162 HD13 0.01 -0.01 0.09 -0.04 0.93 0.97 1xc4A1 LEU 162 HD23 0.02 0.01 0.06 -0.04 0.89 0.94 1xc4A1 LEU 163 H 0.05 0.47 -0.39 -0.55 8.37 7.96 1xc4A1 LEU 163 HA 0.05 -0.01 0.26 -0.75 4.35 3.90 1xc4A1 LEU 163 HB2 0.18 0.11 0.05 -0.04 1.64 1.94 1xc4A1 LEU 163 HB3 0.16 0.09 -0.10 -0.04 1.64 1.75 1xc4A1 LEU 163 HG 0.06 0.05 -0.33 -0.04 1.64 1.38 1xc4A1 LEU 163 HD13 0.01 -0.01 -0.13 -0.04 0.93 0.76 1xc4A1 LEU 163 HD23 0.01 -0.00 -0.14 -0.04 0.89 0.71 1xc4A1 ARG 164 H -0.00 0.47 -0.12 -0.55 8.46 8.26 1xc4A1 ARG 164 HA -0.13 0.06 0.39 -0.75 4.34 3.92 1xc4A1 ARG 164 HB2 -0.15 0.10 0.21 -0.04 1.90 2.02 1xc4A1 ARG 164 HB3 -0.26 -0.06 0.03 -0.04 1.80 1.47 1xc4A1 ARG 164 HG2 -0.96 -0.00 0.05 -0.04 1.67 0.72 1xc4A1 ARG 164 HG3 -0.34 0.11 0.13 -0.04 1.67 1.53 1xc4A1 ARG 164 HD2 -0.16 -0.07 -0.04 -0.04 3.22 2.91 1xc4A1 ARG 164 HD3 -0.26 -0.04 0.00 -0.04 3.22 2.88 1xc4A1 GLN 165 H -0.08 0.38 -0.16 -0.55 8.47 8.07 1xc4A1 GLN 165 HA -0.39 -0.01 0.39 -0.75 4.36 3.60 1xc4A1 GLN 165 HB2 0.00 0.03 0.22 -0.04 2.15 2.36 1xc4A1 GLN 165 HB3 0.25 -0.05 0.02 -0.04 2.02 2.20 1xc4A1 GLN 165 HG2 0.03 -0.02 -0.02 -0.04 2.40 2.34 1xc4A1 GLN 165 HG3 -0.03 0.27 -0.09 -0.04 2.39 2.50 1xc4A1 GLN 165 HE21 0.02 -0.09 -0.03 -0.04 6.97 6.83 1xc4A1 GLN 165 HE22 0.10 0.06 -0.05 -0.04 7.69 7.75 1xc4A1 ILE 166 H -0.04 0.45 0.03 -0.55 8.25 8.14 1xc4A1 ILE 166 HA -0.17 -0.08 0.28 -0.75 4.18 3.46 1xc4A1 ILE 166 HB 0.01 0.14 0.07 -0.04 1.89 2.07 1xc4A1 ILE 166 HG12 -0.01 -0.09 -0.04 -0.04 1.49 1.31 1xc4A1 ILE 166 HG13 -0.02 0.05 0.09 -0.04 1.21 1.29 1xc4A1 ILE 166 HG23 0.11 -0.01 -0.28 -0.04 0.93 0.70 1xc4A1 ILE 166 HD13 0.05 -0.03 -0.17 -0.04 0.88 0.69 1xc4A1 ALA 167 H -0.02 0.63 -0.14 -0.55 8.40 8.33 1xc4A1 ALA 167 HA 0.02 -0.08 0.34 -0.75 4.34 3.86 1xc4A1 ALA 167 HB3 0.05 0.08 0.07 -0.04 1.41 1.56 1xc4A1 SER 168 H -0.21 0.41 -0.09 -0.55 8.46 8.02 1xc4A1 SER 168 HA -0.07 0.12 0.51 -0.75 4.49 4.30 1xc4A1 SER 168 HB2 -0.19 -0.11 0.06 -0.04 3.95 3.67 1xc4A1 SER 168 HB3 -0.22 -0.01 0.14 -0.04 3.93 3.79 1xc4A1 TYR 169 H -0.34 0.49 0.02 -0.55 8.29 7.90 1xc4A1 TYR 169 HA 0.01 -0.01 0.41 -0.75 4.56 4.21 1xc4A1 TYR 169 HB2 -0.60 0.01 -0.01 -0.04 3.06 2.42 1xc4A1 TYR 169 HB3 -0.18 -0.12 0.00 -0.04 2.98 2.65 1xc4A1 TYR 169 HD2 -0.23 -0.02 -0.19 -0.04 7.15 6.67 1xc4A1 TYR 169 HE2 -0.09 -0.09 -0.03 -0.04 6.85 6.60 1xc4A1 GLY 170 H 0.16 0.56 -0.17 -0.55 8.43 8.43 1xc4A1 GLY 170 HA2 0.36 0.17 0.78 -0.51 4.01 4.82 1xc4A1 GLY 170 HA3 0.31 -0.09 0.31 -0.51 4.01 4.03 1xc4A1 ARG 171 H 0.05 0.29 0.28 -0.55 8.46 8.52 1xc4A1 ARG 171 HA 0.05 0.19 0.81 -0.75 4.34 4.64 1xc4A1 ARG 171 HB2 0.04 -0.09 0.08 -0.04 1.90 1.89 1xc4A1 ARG 171 HB3 0.06 -0.07 0.14 -0.04 1.80 1.89 1xc4A1 ARG 171 HG2 0.09 0.07 -0.05 -0.04 1.67 1.73 1xc4A1 ARG 171 HG3 0.06 -0.03 0.04 -0.04 1.67 1.70 1xc4A1 ARG 171 HD2 0.06 -0.09 0.02 -0.04 3.22 3.17 1xc4A1 ARG 171 HD3 0.06 0.21 -0.16 -0.04 3.22 3.30 1xc4A1 GLY 172 H 0.07 0.11 0.10 -0.55 8.43 8.17 1xc4A1 GLY 172 HA2 0.10 0.24 0.35 -0.51 4.01 4.19 1xc4A1 GLY 172 HA3 -0.13 -0.03 0.48 -0.51 4.01 3.81 1xc4A1 TYR 173 H -0.36 0.19 0.17 -0.55 8.29 7.74 1xc4A1 TYR 173 HA 0.08 0.29 0.62 -0.75 4.56 4.79 1xc4A1 TYR 173 HB2 0.13 0.08 0.02 -0.04 3.06 3.25 1xc4A1 TYR 173 HB3 -0.29 -0.03 -0.20 -0.04 2.98 2.42 1xc4A1 TYR 173 HD2 -0.57 0.01 -0.27 -0.04 7.15 6.28 1xc4A1 TYR 173 HE2 0.13 -0.06 -0.22 -0.04 6.85 6.65 1xc4A1 THR 174 H 0.28 0.53 0.13 -0.55 8.28 8.67 1xc4A1 THR 174 HA -0.03 0.14 0.84 -0.75 4.39 4.59 1xc4A1 THR 174 HB 0.06 -0.13 -0.19 -0.04 4.32 4.02 1xc4A1 THR 174 HG23 0.08 -0.03 -0.28 -0.04 1.22 0.94 1xc4A1 TYR 175 H 0.17 0.40 0.13 -0.55 8.29 8.43 1xc4A1 TYR 175 HA 0.23 0.29 0.74 -0.75 4.56 5.06 1xc4A1 TYR 175 HB2 0.20 -0.00 -0.02 -0.04 3.06 3.20 1xc4A1 TYR 175 HB3 0.08 -0.01 0.15 -0.04 2.98 3.16 1xc4A1 TYR 175 HD2 0.16 -0.03 -0.36 -0.04 7.15 6.88 1xc4A1 TYR 175 HE2 0.07 -0.03 -0.19 -0.04 6.85 6.66 1xc4A1 LEU 176 H -0.08 0.50 0.08 -0.55 8.37 8.32 1xc4A1 LEU 176 HA 0.10 0.12 0.67 -0.75 4.35 4.48 1xc4A1 LEU 176 HB2 0.01 0.04 -0.13 -0.04 1.64 1.52 1xc4A1 LEU 176 HB3 -0.03 -0.08 -0.04 -0.04 1.64 1.45 1xc4A1 LEU 176 HG 0.02 0.02 -0.24 -0.04 1.64 1.40 1xc4A1 LEU 176 HD13 0.02 0.03 -0.11 -0.04 0.93 0.83 1xc4A1 LEU 176 HD23 -0.01 -0.01 -0.10 -0.04 0.89 0.73 1xc4A1 LEU 177 H 0.13 0.66 0.22 -0.55 8.37 8.83 1xc4A1 LEU 177 HA 0.21 0.05 0.60 -0.75 4.35 4.45 1xc4A1 LEU 177 HB2 0.12 -0.02 -0.08 -0.04 1.64 1.62 1xc4A1 LEU 177 HB3 0.04 -0.07 0.16 -0.04 1.64 1.73 1xc4A1 LEU 177 HG -0.09 0.14 -0.04 -0.04 1.64 1.61 1xc4A1 LEU 177 HD13 -0.06 -0.02 0.02 -0.04 0.93 0.84 1xc4A1 LEU 177 HD23 -0.09 -0.04 -0.02 -0.04 0.89 0.70 1xc4A1 SER 178 H 0.13 0.29 0.33 -0.55 8.46 8.67 1xc4A1 SER 178 HA 0.06 0.14 0.52 -0.75 4.49 4.46 1xc4A1 SER 178 HB2 0.11 -0.06 0.11 -0.04 3.95 4.07 1xc4A1 SER 178 HB3 0.12 0.15 0.13 -0.04 3.93 4.28 1xc4A1 ARG 179 H 0.05 0.19 0.16 -0.55 8.46 8.30 1xc4A1 ARG 179 HA 0.01 0.12 0.40 -0.75 4.34 4.11 1xc4A1 ARG 179 HB2 0.02 0.02 0.18 -0.04 1.90 2.08 1xc4A1 ARG 179 HB3 0.03 0.07 0.09 -0.04 1.80 1.94 1xc4A1 ARG 179 HG2 0.03 0.02 0.01 -0.04 1.67 1.69 1xc4A1 ARG 179 HG3 0.04 -0.06 0.06 -0.04 1.67 1.67 1xc4A1 ARG 179 HD2 0.04 -0.01 -0.10 -0.04 3.22 3.11 1xc4A1 ARG 179 HD3 0.05 0.04 -0.67 -0.04 3.22 2.61 1xc4A1 ALA 180 H 0.07 0.02 -1.27 -0.55 8.40 6.68 1xc4A1 ALA 180 HA 0.10 0.19 0.79 -0.75 4.34 4.66 1xc4A1 ALA 180 HB3 0.29 -0.00 -0.05 -0.04 1.41 1.60 1xc4A1 GLY 181 H -0.17 0.55 -0.01 -0.55 8.43 8.25 1xc4A1 GLY 181 HA2 -0.61 0.22 0.71 -0.51 4.01 3.82 1xc4A1 GLY 181 HA3 -1.29 -0.01 0.14 -0.51 4.01 2.35 1xc4A1 ALA 189 HA 0.00 -0.09 0.28 -0.75 4.34 3.78 1xc4A1 ALA 189 HB3 -0.00 -0.01 -0.03 -0.04 1.41 1.33 1xc4A1 ALA 190 H 0.01 0.07 0.02 -0.55 8.40 7.95 1xc4A1 ALA 190 HA 0.02 0.12 0.10 -0.75 4.34 3.83 1xc4A1 ALA 190 HB3 0.01 -0.00 -0.03 -0.04 1.41 1.35 1xc4A1 LEU 191 H 0.04 0.49 0.24 -0.55 8.37 8.59 1xc4A1 LEU 191 HA 0.00 0.06 0.53 -0.75 4.35 4.18 1xc4A1 LEU 191 HB2 0.13 -0.03 0.00 -0.04 1.64 1.70 1xc4A1 LEU 191 HB3 -0.04 -0.05 0.11 -0.04 1.64 1.61 1xc4A1 LEU 191 HG 0.06 0.29 0.32 -0.04 1.64 2.28 1xc4A1 LEU 191 HD13 0.14 -0.02 -0.03 -0.04 0.93 0.98 1xc4A1 LEU 191 HD23 -0.01 -0.03 -0.09 -0.04 0.89 0.72 1xc4A1 PRO 192 HA 0.03 0.04 0.48 -0.51 4.44 4.47 1xc4A1 PRO 192 HB2 0.02 -0.03 0.08 -0.04 2.28 2.32 1xc4A1 PRO 192 HB3 0.02 0.08 0.16 -0.04 2.02 2.24 1xc4A1 PRO 192 HG2 0.04 -0.11 0.18 -0.04 2.03 2.10 1xc4A1 PRO 192 HG3 0.01 0.09 0.13 -0.04 2.03 2.21 1xc4A1 PRO 192 HD2 -0.02 0.08 0.25 -0.04 3.68 3.96 1xc4A1 PRO 192 HD3 -0.00 0.18 0.23 -0.04 3.65 4.01 1xc4A1 LEU 193 H 0.03 0.13 0.19 -0.55 8.37 8.18 1xc4A1 LEU 193 HA 0.03 0.09 0.31 -0.75 4.35 4.03 1xc4A1 LEU 193 HB2 0.02 0.03 0.07 -0.04 1.64 1.72 1xc4A1 LEU 193 HB3 0.01 0.06 0.16 -0.04 1.64 1.84 1xc4A1 LEU 193 HG 0.03 -0.03 0.17 -0.04 1.64 1.77 1xc4A1 LEU 193 HD13 0.03 -0.02 0.05 -0.04 0.93 0.95 1xc4A1 LEU 193 HD23 0.03 -0.02 0.03 -0.04 0.89 0.90 1xc4A1 ASN 194 H 0.04 0.05 -0.84 -0.55 8.53 7.23 1xc4A1 ASN 194 HA -0.00 0.42 0.85 -0.75 4.76 5.28 1xc4A1 ASN 194 HB2 0.03 -0.09 0.05 -0.04 2.88 2.83 1xc4A1 ASN 194 HB3 0.01 0.07 0.02 -0.04 2.79 2.85 1xc4A1 ASN 194 HD21 0.00 -0.01 -0.04 -0.04 7.03 6.95 1xc4A1 ASN 194 HD22 0.00 0.02 -0.01 -0.04 7.74 7.72 1xc4A1 HIS 195 H 0.12 0.25 0.13 -0.55 8.41 8.36 1xc4A1 HIS 195 HA -0.03 0.04 0.41 -0.75 4.63 4.30 1xc4A1 HIS 195 HB2 -0.01 -0.02 0.14 -0.04 3.26 3.32 1xc4A1 HIS 195 HB3 -0.01 0.15 0.14 -0.04 3.20 3.43 1xc4A1 HIS 195 HD2 -0.03 -0.01 0.04 -0.04 6.97 6.93 1xc4A1 HIS 195 HE1 0.00 0.01 -0.06 -0.04 7.75 7.66 1xc4A1 LEU 196 H 0.00 0.19 -0.33 -0.55 8.37 7.69 1xc4A1 LEU 196 HA -0.27 0.03 0.26 -0.75 4.35 3.61 1xc4A1 LEU 196 HB2 -0.03 0.02 -0.07 -0.04 1.64 1.53 1xc4A1 LEU 196 HB3 -0.04 0.04 -0.15 -0.04 1.64 1.44 1xc4A1 LEU 196 HG 0.02 0.04 -0.09 -0.04 1.64 1.58 1xc4A1 LEU 196 HD13 0.01 -0.00 -0.10 -0.04 0.93 0.80 1xc4A1 LEU 196 HD23 0.10 -0.05 -0.14 -0.04 0.89 0.76 1xc4A1 VAL 197 H -0.06 0.26 -0.26 -0.55 8.24 7.63 1xc4A1 VAL 197 HA -0.07 0.02 0.30 -0.75 4.13 3.63 1xc4A1 VAL 197 HB -0.05 0.14 0.14 -0.04 2.12 2.31 1xc4A1 VAL 197 HG13 -0.06 -0.01 -0.10 -0.04 0.97 0.76 1xc4A1 VAL 197 HG23 -0.04 -0.01 -0.12 -0.04 0.95 0.75 1xc4A1 ALA 198 H -0.10 0.46 -0.37 -0.55 8.40 7.83 1xc4A1 ALA 198 HA -0.10 0.05 0.48 -0.75 4.34 4.02 1xc4A1 ALA 198 HB3 -0.09 0.02 0.11 -0.04 1.41 1.42 1xc4A1 LYS 199 H -0.32 0.79 0.11 -0.55 8.42 8.45 1xc4A1 LYS 199 HA -0.44 -0.06 0.31 -0.75 4.32 3.37 1xc4A1 LYS 199 HB2 -0.47 0.10 0.10 -0.04 1.87 1.56 1xc4A1 LYS 199 HB3 -0.31 -0.06 0.00 -0.04 1.79 1.37 1xc4A1 LYS 199 HG2 -0.58 0.04 0.02 -0.04 1.46 0.90 1xc4A1 LYS 199 HG3 -0.27 -0.08 -0.02 -0.04 1.46 1.05 1xc4A1 LYS 199 HD2 -0.49 -0.00 0.07 -0.04 1.69 1.22 1xc4A1 LYS 199 HD3 -0.30 0.01 -0.01 -0.04 1.68 1.35 1xc4A1 LYS 199 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.96 1xc4A1 LYS 199 HE3 0.12 -0.01 -0.00 -0.04 2.99 3.06 1xc4A1 LEU 200 H -0.18 0.34 -0.92 -0.55 8.37 7.06 1xc4A1 LEU 200 HA -0.10 0.04 0.62 -0.75 4.35 4.15 1xc4A1 LEU 200 HB2 -0.08 0.18 0.08 -0.04 1.64 1.77 1xc4A1 LEU 200 HB3 -0.05 0.05 -0.10 -0.04 1.64 1.50 1xc4A1 LEU 200 HG -0.09 0.23 -0.25 -0.04 1.64 1.49 1xc4A1 LEU 200 HD13 -0.02 -0.00 -0.17 -0.04 0.93 0.70 1xc4A1 LEU 200 HD23 -0.03 -0.04 -0.21 -0.04 0.89 0.57 1xc4A1 LYS 201 H -0.12 0.60 0.19 -0.55 8.42 8.54 1xc4A1 LYS 201 HA -0.06 0.04 0.34 -0.75 4.32 3.88 1xc4A1 LYS 201 HB2 -0.09 0.03 0.19 -0.04 1.87 1.96 1xc4A1 LYS 201 HB3 -0.06 -0.09 0.06 -0.04 1.79 1.66 1xc4A1 LYS 201 HG2 -0.06 -0.02 0.08 -0.04 1.46 1.41 1xc4A1 LYS 201 HG3 -0.08 0.43 0.16 -0.04 1.46 1.94 1xc4A1 LYS 201 HD2 -0.06 -0.10 0.01 -0.04 1.69 1.50 1xc4A1 LYS 201 HD3 -0.05 -0.06 0.01 -0.04 1.68 1.54 1xc4A1 LYS 201 HE2 -0.05 0.04 0.01 -0.04 2.99 2.95 1xc4A1 LYS 201 HE3 -0.05 0.02 -0.10 -0.04 2.99 2.82 1xc4A1 GLU 202 H -0.22 0.50 -0.48 -0.55 8.60 7.86 1xc4A1 GLU 202 HA -0.08 0.01 0.45 -0.75 4.29 3.91 1xc4A1 GLU 202 HB2 -0.25 -0.00 -0.03 -0.04 2.09 1.77 1xc4A1 GLU 202 HB3 -0.70 0.07 0.01 -0.04 1.99 1.33 1xc4A1 GLU 202 HG2 -0.01 0.01 -0.19 -0.04 2.34 2.10 1xc4A1 GLU 202 HG3 -0.04 -0.03 -0.01 -0.04 2.34 2.22 1xc4A1 TYR 203 H -0.32 0.31 -0.18 -0.55 8.29 7.55 1xc4A1 TYR 203 HA -0.03 0.08 0.60 -0.75 4.56 4.45 1xc4A1 TYR 203 HB2 -0.05 0.05 0.13 -0.04 3.06 3.15 1xc4A1 TYR 203 HB3 -0.05 -0.04 0.15 -0.04 2.98 2.99 1xc4A1 TYR 203 HD2 -0.04 0.03 -0.22 -0.04 7.15 6.87 1xc4A1 TYR 203 HE2 -0.02 -0.06 -0.02 -0.04 6.85 6.70 1xc4A1 ASN 204 H 0.02 0.29 -0.83 -0.55 8.53 7.46 1xc4A1 ASN 204 HA 0.01 0.06 0.19 -0.75 4.76 4.27 1xc4A1 ASN 204 HB2 0.03 0.02 -0.14 -0.04 2.88 2.74 1xc4A1 ASN 204 HB3 0.02 -0.04 0.12 -0.04 2.79 2.85 1xc4A1 ASN 204 HD21 0.01 -0.07 0.01 -0.04 7.03 6.95 1xc4A1 ASN 204 HD22 0.01 -0.02 0.01 -0.04 7.74 7.70 1xc4A1 ALA 205 H 0.01 0.23 -0.38 -0.55 8.40 7.70 1xc4A1 ALA 205 HA 0.03 0.29 0.60 -0.75 4.34 4.50 1xc4A1 ALA 205 HB3 0.02 -0.06 -0.03 -0.04 1.41 1.29 1xc4A1 ALA 206 H 0.04 0.21 -0.02 -0.55 8.40 8.08 1xc4A1 ALA 206 HA 0.04 0.05 0.18 -0.75 4.34 3.86 1xc4A1 ALA 206 HB3 0.05 0.06 -0.61 -0.04 1.41 0.86 1xc4A1 PRO 207 HA -0.17 0.12 0.41 -0.51 4.44 4.29 1xc4A1 PRO 207 HB2 -1.04 -0.05 0.08 -0.04 2.28 1.23 1xc4A1 PRO 207 HB3 -0.81 0.03 0.07 -0.04 2.02 1.28 1xc4A1 PRO 207 HG2 -0.23 0.02 0.07 -0.04 2.03 1.84 1xc4A1 PRO 207 HG3 -0.20 0.05 0.06 -0.04 2.03 1.90 1xc4A1 PRO 207 HD2 0.18 0.37 0.22 -0.04 3.68 4.41 1xc4A1 PRO 207 HD3 0.04 0.10 0.12 -0.04 3.65 3.87 1xc4A1 PRO 208 HA 0.05 0.19 0.78 -0.51 4.44 4.95 1xc4A1 PRO 208 HB2 -0.02 -0.08 -0.06 -0.04 2.28 2.08 1xc4A1 PRO 208 HB3 -0.01 0.05 -0.03 -0.04 2.02 1.99 1xc4A1 PRO 208 HG2 -0.07 -0.14 0.25 -0.04 2.03 2.03 1xc4A1 PRO 208 HG3 -0.06 0.04 0.07 -0.04 2.03 2.04 1xc4A1 PRO 208 HD2 -0.13 0.11 0.24 -0.04 3.68 3.85 1xc4A1 PRO 208 HD3 -0.07 0.30 0.12 -0.04 3.65 3.96 1xc4A1 LEU 209 H 0.09 0.83 0.35 -0.55 8.37 9.09 1xc4A1 LEU 209 HA -0.04 0.22 0.85 -0.75 4.35 4.62 1xc4A1 LEU 209 HB2 -0.12 -0.08 0.01 -0.04 1.64 1.41 1xc4A1 LEU 209 HB3 -0.15 0.00 -0.26 -0.04 1.64 1.19 1xc4A1 LEU 209 HG 0.12 0.04 -0.27 -0.04 1.64 1.49 1xc4A1 LEU 209 HD13 -0.51 -0.01 -0.22 -0.04 0.93 0.15 1xc4A1 LEU 209 HD23 0.10 0.02 -0.34 -0.04 0.89 0.62 1xc4A1 GLN 210 H -0.07 0.43 0.28 -0.55 8.47 8.56 1xc4A1 GLN 210 HA -0.14 0.19 0.73 -0.75 4.36 4.39 1xc4A1 GLN 210 HB2 -0.03 0.01 0.09 -0.04 2.15 2.18 1xc4A1 GLN 210 HB3 -0.02 -0.00 0.18 -0.04 2.02 2.13 1xc4A1 GLN 210 HG2 0.01 -0.01 -0.25 -0.04 2.40 2.11 1xc4A1 GLN 210 HG3 0.01 0.04 -0.02 -0.04 2.39 2.38 1xc4A1 GLN 210 HE21 0.03 -0.04 -0.00 -0.04 6.97 6.92 1xc4A1 GLN 210 HE22 0.03 -0.03 -0.02 -0.04 7.69 7.63 1xc4A1 GLY 211 H -0.21 0.50 0.34 -0.55 8.43 8.52 1xc4A1 GLY 211 HA2 -0.03 0.17 0.92 -0.51 4.01 4.57 1xc4A1 GLY 211 HA3 -0.15 0.01 0.26 -0.51 4.01 3.62 1xc4A1 PHE 212 H 0.12 0.12 0.10 -0.55 8.34 8.13 1xc4A1 PHE 212 HA 0.04 -0.10 0.42 -0.75 4.62 4.23 1xc4A1 PHE 212 HB2 0.13 0.01 -0.17 -0.04 3.15 3.08 1xc4A1 PHE 212 HB3 0.07 0.06 0.52 -0.04 3.06 3.67 1xc4A1 PHE 212 HD2 0.03 -0.03 -0.20 -0.04 7.28 7.04 1xc4A1 PHE 212 HE2 0.01 0.14 -0.15 -0.04 7.38 7.34 1xc4A1 PHE 212 HZ 0.01 0.04 -0.01 -0.04 7.32 7.32 1xc4A1 GLY 213 H -0.44 0.05 0.13 -0.55 8.43 7.62 1xc4A1 GLY 213 HA2 -0.22 -0.02 0.32 -0.51 4.01 3.57 1xc4A1 GLY 213 HA3 -0.12 0.16 0.43 -0.51 4.01 3.96 1xc4A1 ILE 214 H -0.01 0.08 -0.21 -0.55 8.25 7.56 1xc4A1 ILE 214 HA 0.04 0.17 0.93 -0.75 4.18 4.57 1xc4A1 ILE 214 HB 0.06 0.16 0.11 -0.04 1.89 2.18 1xc4A1 ILE 214 HG12 0.05 -0.01 -0.16 -0.04 1.49 1.32 1xc4A1 ILE 214 HG13 0.06 0.06 -0.48 -0.04 1.21 0.80 1xc4A1 ILE 214 HG23 0.08 -0.02 -0.21 -0.04 0.93 0.73 1xc4A1 ILE 214 HD13 0.04 0.02 -0.19 -0.04 0.88 0.71 1xc4A1 SER 215 H 0.05 0.27 -0.07 -0.55 8.46 8.16 1xc4A1 SER 215 HA 0.22 0.22 0.84 -0.75 4.49 5.02 1xc4A1 SER 215 HB2 0.11 0.00 0.19 -0.04 3.95 4.22 1xc4A1 SER 215 HB3 0.05 -0.17 -0.05 -0.04 3.93 3.71 1xc4A1 ALA 216 H 0.07 0.21 -0.10 -0.55 8.40 8.03 1xc4A1 ALA 216 HA 0.04 0.30 0.73 -0.75 4.34 4.66 1xc4A1 ALA 216 HB3 0.03 0.00 0.01 -0.04 1.41 1.41 1xc4A1 PRO 217 HA -0.09 0.17 0.41 -0.51 4.44 4.42 1xc4A1 PRO 217 HB2 -0.05 0.02 0.01 -0.04 2.28 2.22 1xc4A1 PRO 217 HB3 -0.09 0.19 -0.02 -0.04 2.02 2.06 1xc4A1 PRO 217 HG2 -0.08 0.09 0.04 -0.04 2.03 2.04 1xc4A1 PRO 217 HG3 -0.17 0.07 -0.05 -0.04 2.03 1.84 1xc4A1 PRO 217 HD2 -0.02 0.08 0.21 -0.04 3.68 3.90 1xc4A1 PRO 217 HD3 -0.04 0.19 0.20 -0.04 3.65 3.96 1xc4A1 ASP 218 H -0.01 0.08 -0.29 -0.55 8.40 7.63 1xc4A1 ASP 218 HA -0.01 0.15 0.34 -0.75 4.63 4.36 1xc4A1 ASP 218 HB2 0.01 -0.14 0.08 -0.04 2.71 2.61 1xc4A1 ASP 218 HB3 0.01 0.07 -0.05 -0.04 2.70 2.68 1xc4A1 GLN 219 H 0.01 0.04 -0.09 -0.55 8.47 7.89 1xc4A1 GLN 219 HA 0.02 0.07 0.43 -0.75 4.36 4.12 1xc4A1 GLN 219 HB2 0.03 -0.08 0.11 -0.04 2.15 2.18 1xc4A1 GLN 219 HB3 0.03 0.07 0.04 -0.04 2.02 2.12 1xc4A1 GLN 219 HG2 0.03 0.07 0.05 -0.04 2.40 2.51 1xc4A1 GLN 219 HG3 0.02 -0.09 0.06 -0.04 2.39 2.34 1xc4A1 GLN 219 HE21 0.02 0.01 0.14 -0.04 6.97 7.09 1xc4A1 GLN 219 HE22 0.03 -0.01 0.08 -0.04 7.69 7.74 1xc4A1 VAL 220 H 0.01 0.43 -0.25 -0.55 8.24 7.88 1xc4A1 VAL 220 HA 0.04 0.00 0.40 -0.75 4.13 3.82 1xc4A1 VAL 220 HB -0.03 0.10 0.07 -0.04 2.12 2.22 1xc4A1 VAL 220 HG13 0.04 0.05 -0.23 -0.04 0.97 0.79 1xc4A1 VAL 220 HG23 0.04 0.02 -0.14 -0.04 0.95 0.83 1xc4A1 LYS 221 H -0.01 0.69 -0.05 -0.55 8.42 8.50 1xc4A1 LYS 221 HA -0.01 0.43 0.50 -0.75 4.32 4.49 1xc4A1 LYS 221 HB2 -0.02 0.15 0.24 -0.04 1.87 2.20 1xc4A1 LYS 221 HB3 -0.01 -0.03 0.14 -0.04 1.79 1.85 1xc4A1 LYS 221 HG2 -0.02 0.16 0.15 -0.04 1.46 1.71 1xc4A1 LYS 221 HG3 -0.02 -0.13 0.03 -0.04 1.46 1.30 1xc4A1 LYS 221 HD2 -0.01 -0.10 -0.10 -0.04 1.69 1.43 1xc4A1 LYS 221 HD3 -0.01 0.01 0.07 -0.04 1.68 1.71 1xc4A1 LYS 221 HE2 -0.01 -0.08 0.02 -0.04 2.99 2.87 1xc4A1 LYS 221 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.92 1xc4A1 ALA 222 H 0.00 0.38 -0.17 -0.55 8.40 8.06 1xc4A1 ALA 222 HA 0.00 0.05 0.48 -0.75 4.34 4.12 1xc4A1 ALA 222 HB3 0.01 -0.02 0.07 -0.04 1.41 1.43 1xc4A1 ALA 223 H 0.01 0.66 -0.08 -0.55 8.40 8.45 1xc4A1 ALA 223 HA 0.01 -0.08 0.35 -0.75 4.34 3.87 1xc4A1 ALA 223 HB3 0.02 0.04 0.10 -0.04 1.41 1.52 1xc4A1 ILE 224 H 0.01 0.54 -0.28 -0.55 8.25 7.96 1xc4A1 ILE 224 HA -0.01 0.14 0.35 -0.75 4.18 3.91 1xc4A1 ILE 224 HB 0.00 0.17 0.10 -0.04 1.89 2.12 1xc4A1 ILE 224 HG12 0.02 -0.01 -0.02 -0.04 1.49 1.44 1xc4A1 ILE 224 HG13 0.01 0.11 -0.07 -0.04 1.21 1.21 1xc4A1 ILE 224 HG23 -0.00 0.01 -0.22 -0.04 0.93 0.68 1xc4A1 ILE 224 HD13 0.02 -0.02 -0.17 -0.04 0.88 0.68 1xc4A1 ASP 225 H -0.00 0.34 -0.15 -0.55 8.40 8.05 1xc4A1 ASP 225 HA -0.01 0.06 0.42 -0.75 4.63 4.35 1xc4A1 ASP 225 HB2 -0.00 -0.01 0.20 -0.04 2.71 2.86 1xc4A1 ASP 225 HB3 -0.00 -0.10 0.05 -0.04 2.70 2.61 1xc4A1 ALA 226 H -0.00 0.62 -0.22 -0.55 8.40 8.25 1xc4A1 ALA 226 HA -0.00 -0.07 0.34 -0.75 4.34 3.85 1xc4A1 ALA 226 HB3 0.00 0.00 0.02 -0.04 1.41 1.39 1xc4A1 GLY 227 H -0.01 0.54 -0.76 -0.55 8.43 7.66 1xc4A1 GLY 227 HA2 -0.03 0.06 0.28 -0.51 4.01 3.82 1xc4A1 GLY 227 HA3 -0.03 0.03 0.76 -0.51 4.01 4.26 1xc4A1 ALA 228 H -0.02 0.24 -0.01 -0.55 8.40 8.06 1xc4A1 ALA 228 HA -0.05 0.05 0.52 -0.75 4.34 4.11 1xc4A1 ALA 228 HB3 -0.02 -0.02 0.03 -0.04 1.41 1.35 1xc4A1 ALA 229 H -0.09 0.62 0.34 -0.55 8.40 8.72 1xc4A1 ALA 229 HA -0.09 0.18 0.65 -0.75 4.34 4.33 1xc4A1 ALA 229 HB3 -0.36 0.00 0.02 -0.04 1.41 1.03 1xc4A1 GLY 230 H -0.02 0.11 -0.07 -0.55 8.43 7.90 1xc4A1 GLY 230 HA2 0.05 0.10 0.41 -0.51 4.01 4.06 1xc4A1 GLY 230 HA3 0.06 0.07 0.52 -0.51 4.01 4.16 1xc4A1 ALA 231 H 0.07 0.56 0.35 -0.55 8.40 8.84 1xc4A1 ALA 231 HA -0.02 0.37 1.13 -0.75 4.34 5.07 1xc4A1 ALA 231 HB3 0.09 -0.02 0.02 -0.04 1.41 1.45 1xc4A1 ILE 232 H -0.01 0.41 0.31 -0.55 8.25 8.40 1xc4A1 ILE 232 HA -0.10 0.38 0.91 -0.75 4.18 4.61 1xc4A1 ILE 232 HB -0.05 -0.20 0.03 -0.04 1.89 1.63 1xc4A1 ILE 232 HG12 -0.12 0.17 -0.28 -0.04 1.49 1.22 1xc4A1 ILE 232 HG13 -0.14 -0.00 -0.61 -0.04 1.21 0.41 1xc4A1 ILE 232 HG23 0.06 0.06 -0.13 -0.04 0.93 0.88 1xc4A1 ILE 232 HD13 -0.19 -0.02 -0.24 -0.04 0.88 0.39 1xc4A1 SER 233 H 0.02 0.42 0.20 -0.55 8.46 8.55 1xc4A1 SER 233 HA 0.08 0.00 0.89 -0.75 4.49 4.71 1xc4A1 SER 233 HB2 0.30 0.25 -0.04 -0.04 3.95 4.42 1xc4A1 SER 233 HB3 0.43 0.00 0.01 -0.04 3.93 4.33 1xc4A1 GLY 234 H 0.03 -0.15 0.23 -0.55 8.43 7.99 1xc4A1 GLY 234 HA2 0.19 0.37 0.90 -0.51 4.01 4.95 1xc4A1 GLY 234 HA3 0.10 0.10 0.28 -0.51 4.01 3.99 1xc4A1 SER 235 H -0.03 -0.01 0.20 -0.55 8.46 8.07 1xc4A1 SER 235 HA -0.02 0.16 0.47 -0.75 4.49 4.34 1xc4A1 SER 235 HB2 -0.08 0.06 0.15 -0.04 3.95 4.04 1xc4A1 SER 235 HB3 -0.06 -0.10 0.19 -0.04 3.93 3.93 1xc4A1 ALA 236 H -0.05 0.07 -0.01 -0.55 8.40 7.86 1xc4A1 ALA 236 HA -0.13 0.07 0.37 -0.75 4.34 3.89 1xc4A1 ALA 236 HB3 -0.29 0.04 0.05 -0.04 1.41 1.17 1xc4A1 ILE 237 H -0.16 0.01 -0.46 -0.55 8.25 7.08 1xc4A1 ILE 237 HA -0.26 0.06 0.30 -0.75 4.18 3.53 1xc4A1 ILE 237 HB 0.03 0.21 0.13 -0.04 1.89 2.22 1xc4A1 ILE 237 HG12 -0.01 -0.23 -0.11 -0.04 1.49 1.10 1xc4A1 ILE 237 HG13 0.12 0.11 0.06 -0.04 1.21 1.46 1xc4A1 ILE 237 HG23 -0.00 0.01 -0.05 -0.04 0.93 0.85 1xc4A1 ILE 237 HD13 0.18 0.01 -0.06 -0.04 0.88 0.97 1xc4A1 VAL 238 H -0.04 0.38 -0.33 -0.55 8.24 7.70 1xc4A1 VAL 238 HA -0.00 0.05 0.50 -0.75 4.13 3.93 1xc4A1 VAL 238 HB -0.01 0.08 0.26 -0.04 2.12 2.42 1xc4A1 VAL 238 HG13 0.01 -0.02 -0.09 -0.04 0.97 0.83 1xc4A1 VAL 238 HG23 0.07 0.13 0.07 -0.04 0.95 1.17 1xc4A1 LYS 239 H -0.05 0.56 0.12 -0.55 8.42 8.50 1xc4A1 LYS 239 HA -0.03 -0.00 0.37 -0.75 4.32 3.91 1xc4A1 LYS 239 HB2 -0.07 0.07 0.16 -0.04 1.87 1.99 1xc4A1 LYS 239 HB3 -0.04 -0.00 -0.00 -0.04 1.79 1.70 1xc4A1 LYS 239 HG2 -0.04 0.02 0.01 -0.04 1.46 1.42 1xc4A1 LYS 239 HG3 -0.04 -0.03 -0.02 -0.04 1.46 1.34 1xc4A1 LYS 239 HD2 -0.03 0.02 0.02 -0.04 1.69 1.66 1xc4A1 LYS 239 HD3 -0.02 -0.01 0.03 -0.04 1.68 1.63 1xc4A1 LYS 239 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 1xc4A1 LYS 239 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.89 1xc4A1 ILE 240 H -0.09 0.63 -0.20 -0.55 8.25 8.04 1xc4A1 ILE 240 HA 0.04 -0.01 0.37 -0.75 4.18 3.83 1xc4A1 ILE 240 HB -0.09 0.11 0.03 -0.04 1.89 1.91 1xc4A1 ILE 240 HG12 0.04 -0.05 -0.03 -0.04 1.49 1.41 1xc4A1 ILE 240 HG13 -0.10 0.00 -0.01 -0.04 1.21 1.06 1xc4A1 ILE 240 HG23 0.07 -0.01 -0.24 -0.04 0.93 0.70 1xc4A1 ILE 240 HD13 -0.08 -0.01 -0.20 -0.04 0.88 0.56 1xc4A1 ILE 241 H -0.01 0.43 -0.22 -0.55 8.25 7.90 1xc4A1 ILE 241 HA 0.04 -0.01 0.30 -0.75 4.18 3.77 1xc4A1 ILE 241 HB -0.00 0.13 0.17 -0.04 1.89 2.15 1xc4A1 ILE 241 HG12 0.00 -0.08 0.01 -0.04 1.49 1.39 1xc4A1 ILE 241 HG13 -0.01 0.36 0.19 -0.04 1.21 1.71 1xc4A1 ILE 241 HG23 0.01 -0.03 -0.13 -0.04 0.93 0.73 1xc4A1 ILE 241 HD13 -0.01 -0.04 -0.05 -0.04 0.88 0.74 1xc4A1 GLU 242 H -0.01 0.47 -0.41 -0.55 8.60 8.10 1xc4A1 GLU 242 HA -0.01 0.00 0.42 -0.75 4.29 3.95 1xc4A1 GLU 242 HB2 -0.02 0.07 0.08 -0.04 2.09 2.18 1xc4A1 GLU 242 HB3 -0.03 0.07 0.18 -0.04 1.99 2.18 1xc4A1 GLU 242 HG2 -0.02 -0.02 -0.05 -0.04 2.34 2.21 1xc4A1 GLU 242 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.28 1xc4A1 GLN 243 H -0.06 0.61 0.11 -0.55 8.47 8.58 1xc4A1 GLN 243 HA -0.13 0.01 0.39 -0.75 4.36 3.88 1xc4A1 GLN 243 HB2 -0.29 0.07 0.06 -0.04 2.15 1.95 1xc4A1 GLN 243 HB3 -0.32 -0.05 0.10 -0.04 2.02 1.71 1xc4A1 GLN 243 HG2 -0.09 -0.05 0.04 -0.04 2.40 2.27 1xc4A1 GLN 243 HG3 -0.07 0.20 0.08 -0.04 2.39 2.56 1xc4A1 GLN 243 HE21 -0.02 -0.02 -0.05 -0.04 6.97 6.84 1xc4A1 GLN 243 HE22 -0.03 -0.00 -0.17 -0.04 7.69 7.45 1xc4A1 HIS 244 H 0.01 0.37 -0.69 -0.55 8.41 7.55 1xc4A1 HIS 244 HA -0.00 0.13 0.94 -0.75 4.63 4.94 1xc4A1 HIS 244 HB2 -0.01 0.18 0.05 -0.04 3.26 3.45 1xc4A1 HIS 244 HB3 -0.00 -0.14 0.18 -0.04 3.20 3.20 1xc4A1 HIS 244 HD2 -0.01 0.14 -0.03 -0.04 6.97 7.03 1xc4A1 HIS 244 HE1 0.00 -0.01 -0.06 -0.04 7.75 7.63 1xc4A1 ILE 245 H 0.01 0.50 -0.15 -0.55 8.25 8.06 1xc4A1 ILE 245 HA 0.03 0.06 0.42 -0.75 4.18 3.93 1xc4A1 ILE 245 HB 0.01 0.18 0.25 -0.04 1.89 2.28 1xc4A1 ILE 245 HG12 0.01 -0.05 0.21 -0.04 1.49 1.62 1xc4A1 ILE 245 HG13 0.01 -0.03 0.12 -0.04 1.21 1.27 1xc4A1 ILE 245 HG23 -0.00 -0.00 -0.05 -0.04 0.93 0.83 1xc4A1 ILE 245 HD13 0.00 -0.01 0.05 -0.04 0.88 0.88 1xc4A1 ASN 246 H 0.04 -0.12 -1.07 -0.55 8.53 6.83 1xc4A1 ASN 246 HA 0.02 0.19 0.83 -0.75 4.76 5.04 1xc4A1 ASN 246 HB2 0.02 0.01 -0.06 -0.04 2.88 2.81 1xc4A1 ASN 246 HB3 0.01 -0.02 0.04 -0.04 2.79 2.78 1xc4A1 ASN 246 HD21 -0.01 0.01 -0.09 -0.04 7.03 6.90 1xc4A1 ASN 246 HD22 -0.01 0.03 -0.10 -0.04 7.74 7.63 1xc4A1 GLU 247 H 0.07 0.24 -0.08 -0.55 8.60 8.29 1xc4A1 GLU 247 HA 0.03 0.24 0.96 -0.75 4.29 4.77 1xc4A1 GLU 247 HB2 0.15 0.03 0.27 -0.04 2.09 2.50 1xc4A1 GLU 247 HB3 0.05 -0.15 0.20 -0.04 1.99 2.05 1xc4A1 GLU 247 HG2 0.07 0.02 0.02 -0.04 2.34 2.41 1xc4A1 GLU 247 HG3 0.05 0.10 -0.26 -0.04 2.34 2.19 1xc4A1 PRO 248 HA 0.01 0.11 0.36 -0.51 4.44 4.41 1xc4A1 PRO 248 HB2 0.00 -0.00 0.03 -0.04 2.28 2.27 1xc4A1 PRO 248 HB3 0.00 0.03 0.03 -0.04 2.02 2.03 1xc4A1 PRO 248 HG2 0.01 0.05 0.01 -0.04 2.03 2.06 1xc4A1 PRO 248 HG3 0.01 0.07 -0.06 -0.04 2.03 2.01 1xc4A1 PRO 248 HD2 0.01 0.08 0.14 -0.04 3.68 3.87 1xc4A1 PRO 248 HD3 0.02 0.33 -0.62 -0.04 3.65 3.34 1xc4A1 GLU 249 H -0.00 0.10 -0.24 -0.55 8.60 7.92 1xc4A1 GLU 249 HA -0.01 0.17 0.55 -0.75 4.29 4.24 1xc4A1 GLU 249 HB2 -0.01 0.02 0.05 -0.04 2.09 2.12 1xc4A1 GLU 249 HB3 -0.01 -0.03 0.04 -0.04 1.99 1.96 1xc4A1 GLU 249 HG2 -0.02 -0.00 -0.18 -0.04 2.34 2.10 1xc4A1 GLU 249 HG3 -0.01 0.04 0.05 -0.04 2.34 2.37 1xc4A1 LYS 250 H -0.02 0.04 -0.13 -0.55 8.42 7.76 1xc4A1 LYS 250 HA -0.09 0.08 0.53 -0.75 4.32 4.09 1xc4A1 LYS 250 HB2 0.01 0.04 0.20 -0.04 1.87 2.09 1xc4A1 LYS 250 HB3 -0.14 0.02 0.04 -0.04 1.79 1.66 1xc4A1 LYS 250 HG2 -0.01 0.03 0.03 -0.04 1.46 1.46 1xc4A1 LYS 250 HG3 0.01 -0.07 0.06 -0.04 1.46 1.41 1xc4A1 LYS 250 HD2 0.08 -0.00 0.05 -0.04 1.69 1.78 1xc4A1 LYS 250 HD3 0.08 0.03 0.02 -0.04 1.68 1.77 1xc4A1 LYS 250 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 1xc4A1 LYS 250 HE3 0.02 -0.02 0.02 -0.04 2.99 2.97 1xc4A1 MET 251 H -0.05 0.97 0.05 -0.55 8.47 8.89 1xc4A1 MET 251 HA -0.21 0.01 0.31 -0.75 4.52 3.88 1xc4A1 MET 251 HB2 0.07 0.19 0.04 -0.04 2.15 2.40 1xc4A1 MET 251 HB3 -0.00 0.09 0.04 -0.04 2.03 2.11 1xc4A1 MET 251 HG2 0.00 -0.03 -0.34 -0.04 2.63 2.22 1xc4A1 MET 251 HG3 0.06 -0.01 -0.12 -0.04 2.56 2.44 1xc4A1 MET 251 HE3 0.04 -0.00 -0.14 -0.04 2.10 1.95 1xc4A1 LEU 252 H -0.05 0.27 -0.47 -0.55 8.37 7.57 1xc4A1 LEU 252 HA -0.01 0.06 0.42 -0.75 4.35 4.06 1xc4A1 LEU 252 HB2 -0.02 0.11 0.10 -0.04 1.64 1.78 1xc4A1 LEU 252 HB3 -0.01 0.00 0.01 -0.04 1.64 1.61 1xc4A1 LEU 252 HG -0.01 0.21 0.10 -0.04 1.64 1.89 1xc4A1 LEU 252 HD13 -0.00 -0.02 0.03 -0.04 0.93 0.89 1xc4A1 LEU 252 HD23 -0.00 -0.01 -0.09 -0.04 0.89 0.74 1xc4A1 ALA 253 H -0.08 0.33 -0.16 -0.55 8.40 7.94 1xc4A1 ALA 253 HA -0.02 0.07 0.43 -0.75 4.34 4.06 1xc4A1 ALA 253 HB3 -0.06 0.04 0.12 -0.04 1.41 1.47 1xc4A1 ALA 254 H -0.17 0.50 -0.14 -0.55 8.40 8.05 1xc4A1 ALA 254 HA -0.00 0.02 0.35 -0.75 4.34 3.95 1xc4A1 ALA 254 HB3 -0.09 0.04 0.03 -0.04 1.41 1.34 1xc4A1 LEU 255 H -0.01 0.40 -0.35 -0.55 8.37 7.87 1xc4A1 LEU 255 HA 0.14 -0.03 0.45 -0.75 4.35 4.15 1xc4A1 LEU 255 HB2 0.03 0.15 0.13 -0.04 1.64 1.91 1xc4A1 LEU 255 HB3 0.08 -0.05 -0.04 -0.04 1.64 1.60 1xc4A1 LEU 255 HG 0.01 0.18 0.02 -0.04 1.64 1.80 1xc4A1 LEU 255 HD13 0.01 -0.02 -0.09 -0.04 0.93 0.79 1xc4A1 LEU 255 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.80 1xc4A1 LYS 256 H 0.02 0.69 -0.05 -0.55 8.42 8.53 1xc4A1 LYS 256 HA 0.04 0.06 0.41 -0.75 4.32 4.07 1xc4A1 LYS 256 HB2 0.00 0.00 0.23 -0.04 1.87 2.07 1xc4A1 LYS 256 HB3 0.01 -0.03 0.04 -0.04 1.79 1.76 1xc4A1 LYS 256 HG2 0.01 0.04 -0.00 -0.04 1.46 1.47 1xc4A1 LYS 256 HG3 0.02 0.07 0.02 -0.04 1.46 1.53 1xc4A1 LYS 256 HD2 -0.01 -0.12 -0.46 -0.04 1.69 1.06 1xc4A1 LYS 256 HD3 -0.00 -0.03 -0.06 -0.04 1.68 1.55 1xc4A1 LYS 256 HE2 0.01 0.03 -0.03 -0.04 2.99 2.95 1xc4A1 LYS 256 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 1xc4A1 VAL 257 H 0.04 0.59 -0.28 -0.55 8.24 8.04 1xc4A1 VAL 257 HA 0.00 0.03 0.45 -0.75 4.13 3.87 1xc4A1 VAL 257 HB 0.04 0.08 0.13 -0.04 2.12 2.33 1xc4A1 VAL 257 HG13 0.03 -0.03 -0.07 -0.04 0.97 0.85 1xc4A1 VAL 257 HG23 0.00 0.02 -0.02 -0.04 0.95 0.91 1xc4A1 PHE 258 H 0.18 0.25 -0.36 -0.55 8.34 7.86 1xc4A1 PHE 258 HA -0.02 -0.01 0.43 -0.75 4.62 4.26 1xc4A1 PHE 258 HB2 0.02 -0.00 0.07 -0.04 3.15 3.20 1xc4A1 PHE 258 HB3 0.02 0.12 0.20 -0.04 3.06 3.36 1xc4A1 PHE 258 HD2 0.06 0.06 -0.07 -0.04 7.28 7.28 1xc4A1 PHE 258 HE2 0.18 0.01 -0.10 -0.04 7.38 7.43 1xc4A1 PHE 258 HZ 0.13 -0.10 -0.10 -0.04 7.32 7.21 1xc4A1 VAL 259 H 0.05 0.48 -0.09 -0.55 8.24 8.13 1xc4A1 VAL 259 HA -0.60 -0.09 0.31 -0.75 4.13 3.00 1xc4A1 VAL 259 HB -0.01 0.08 0.15 -0.04 2.12 2.30 1xc4A1 VAL 259 HG13 -0.02 0.01 -0.37 -0.04 0.97 0.54 1xc4A1 VAL 259 HG23 0.26 0.04 0.04 -0.04 0.95 1.24 1xc4A1 GLN 260 H -0.10 0.27 0.04 -0.55 8.47 8.13 1xc4A1 GLN 260 HA -0.12 0.12 0.38 -0.75 4.36 3.99 1xc4A1 GLN 260 HB2 -0.09 0.04 0.05 -0.04 2.15 2.11 1xc4A1 GLN 260 HB3 -0.07 -0.07 0.04 -0.04 2.02 1.88 1xc4A1 GLN 260 HG2 -0.04 0.16 0.21 -0.04 2.40 2.70 1xc4A1 GLN 260 HG3 -0.05 0.17 0.20 -0.04 2.39 2.68 1xc4A1 GLN 260 HE21 -0.02 -0.10 0.03 -0.04 6.97 6.85 1xc4A1 GLN 260 HE22 -0.02 0.08 0.09 -0.04 7.69 7.80 1xc4A1 PRO 261 HA -0.13 0.01 0.49 -0.51 4.44 4.29 1xc4A1 PRO 261 HB2 -0.16 -0.09 0.09 -0.04 2.28 2.07 1xc4A1 PRO 261 HB3 -0.11 -0.03 0.12 -0.04 2.02 1.96 1xc4A1 PRO 261 HG2 -0.34 0.17 0.14 -0.04 2.03 1.97 1xc4A1 PRO 261 HG3 -0.12 0.03 0.10 -0.04 2.03 2.00 1xc4A1 PRO 261 HD2 -0.18 0.02 -0.88 -0.04 3.68 2.60 1xc4A1 PRO 261 HD3 -0.11 0.03 0.01 -0.04 3.65 3.55 1xc4A1 MET 262 H -0.49 0.39 0.12 -0.55 8.47 7.94 1xc4A1 MET 262 HA -0.34 -0.17 0.29 -0.75 4.52 3.54 1xc4A1 MET 262 HB2 -1.25 0.18 0.14 -0.04 2.15 1.18 1xc4A1 MET 262 HB3 -1.13 -0.07 -0.15 -0.04 2.03 0.63 1xc4A1 MET 262 HG2 -0.84 0.17 0.04 -0.04 2.63 1.96 1xc4A1 MET 262 HG3 -1.05 -0.08 -0.13 -0.04 2.56 1.26 1xc4A1 MET 262 HE3 0.18 -0.04 -0.29 -0.04 2.10 1.91 1xc4A1 LYS 263 H -0.63 0.45 -0.43 -0.55 8.42 7.25 1xc4A1 LYS 263 HA -0.19 -0.02 0.29 -0.75 4.32 3.64 1xc4A1 LYS 263 HB2 -0.17 -0.13 -0.17 -0.04 1.87 1.36 1xc4A1 LYS 263 HB3 -0.18 0.10 -0.12 -0.04 1.79 1.55 1xc4A1 LYS 263 HG2 0.01 -0.01 0.05 -0.04 1.46 1.48 1xc4A1 LYS 263 HG3 -0.04 0.01 -0.23 -0.04 1.46 1.17 1xc4A1 LYS 263 HD2 0.04 -0.06 0.12 -0.04 1.69 1.75 1xc4A1 LYS 263 HD3 0.16 -0.07 0.01 -0.04 1.68 1.74 1xc4A1 LYS 263 HE2 0.06 0.14 0.06 -0.04 2.99 3.20 1xc4A1 LYS 263 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.89 1xc4A1 ALA 264 H -0.18 0.73 -0.13 -0.55 8.40 8.28 1xc4A1 ALA 264 HA -0.06 0.01 0.46 -0.75 4.34 4.00 1xc4A1 ALA 264 HB3 -0.08 -0.02 0.15 -0.04 1.41 1.42 1xc4A1 ALA 265 H -0.14 0.50 -0.28 -0.55 8.40 7.93 1xc4A1 ALA 265 HA -0.05 -0.02 0.42 -0.75 4.34 3.94 1xc4A1 ALA 265 HB3 -0.08 0.01 0.15 -0.04 1.41 1.44 1xc4A1 THR 266 H -0.04 0.40 -0.80 -0.55 8.28 7.29 1xc4A1 THR 266 HA 0.00 0.15 0.81 -0.75 4.39 4.60 1xc4A1 THR 266 HB 0.04 -0.18 -0.01 -0.04 4.32 4.14 1xc4A1 THR 266 HG23 0.05 -0.02 -0.29 -0.04 1.22 0.92 1xc4A1 ARG 267 H -0.02 0.31 -0.16 -0.55 8.46 8.04 1xc4A1 ARG 267 HA 0.00 0.32 1.22 -0.75 4.34 5.12 1xc4A1 ARG 267 HB2 -0.02 0.06 0.11 -0.04 1.90 2.01 1xc4A1 ARG 267 HB3 -0.01 -0.07 0.07 -0.04 1.80 1.75 1xc4A1 ARG 267 HG2 0.00 0.07 -0.04 -0.04 1.67 1.66 1xc4A1 ARG 267 HG3 -0.01 0.02 -0.24 -0.04 1.67 1.40 1xc4A1 ARG 267 HD2 -0.02 -0.04 0.03 -0.04 3.22 3.15 1xc4A1 ARG 267 HD3 -0.01 -0.06 0.00 -0.04 3.22 3.12 1xc4A1 SER 268 H 0.00 0.28 0.12 -0.55 8.46 8.31 1xc4A1 SER 268 HA -0.00 0.16 0.28 -0.75 4.49 4.18 1xc4A1 SER 268 HB2 -0.00 -0.04 0.08 -0.04 3.95 3.95 1xc4A1 SER 268 HB3 -0.00 -0.02 -0.02 -0.04 3.93 3.84