============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 8 1.000 7.250 5.041 65.323 -99.200 -91.000 TYR 30 0.840 -1.499 7.996 51.352 -99.200 -91.000 PHE 46 1.000 -1.847 25.712 59.959 -99.200 -91.000 TYR 53 0.840 2.068 1.990 65.197 -99.200 -91.000 PHE 58 1.000 4.335 10.011 63.001 -99.200 -91.000 TRP 61 1.040 2.393 23.068 59.943 -99.200 -91.000 TRP6 61 1.020 2.360 22.423 62.163 -99.200 -91.000 TRP 73 1.040 2.783 27.439 61.052 -99.200 -91.000 TRP6 73 1.020 4.800 27.893 60.008 -99.200 -91.000 HIS 75 0.900 -2.620 28.128 68.471 -99.200 -91.000 TYR 76 0.840 -1.355 22.211 65.755 -99.200 -91.000 TYR 77 0.840 6.185 25.391 67.019 -99.200 -91.000 PHE 85 1.000 11.932 21.621 57.135 -99.200 -91.000 HIS 103 0.900 18.516 27.404 60.683 -99.200 -91.000 PHE 119 1.000 12.538 10.521 56.662 -99.200 -91.000 HIS 132 0.900 28.026 13.870 53.897 -99.200 -91.000 TRP 148 1.040 22.773 18.776 63.396 -99.200 -91.000 TRP6 148 1.020 23.818 18.086 61.414 -99.200 -91.000 TYR 149 0.840 21.487 10.130 60.440 -99.200 -91.000 TYR 162 0.840 9.899 0.741 57.451 -99.200 -91.000 TRP 167 1.040 19.733 9.837 64.304 -99.200 -91.000 TRP6 167 1.020 18.594 11.826 64.837 -99.200 -91.000 TYR 172 0.840 11.618 9.243 72.433 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1e0sA1 GLY 2 HA2 0.12 0.08 0.19 -0.51 4.01 3.88 1e0sA1 GLY 2 HA3 0.06 -0.02 0.24 -0.51 4.01 3.78 1e0sA1 LYS 3 H 0.02 0.15 0.11 -0.55 8.42 8.14 1e0sA1 LYS 3 HA 0.03 0.11 0.55 -0.75 4.32 4.26 1e0sA1 LYS 3 HB2 -0.02 -0.03 0.14 -0.04 1.87 1.91 1e0sA1 LYS 3 HB3 -0.01 0.04 0.02 -0.04 1.79 1.80 1e0sA1 LYS 3 HG2 0.02 0.04 0.05 -0.04 1.46 1.52 1e0sA1 LYS 3 HG3 0.01 -0.02 0.08 -0.04 1.46 1.50 1e0sA1 LYS 3 HD2 -0.00 -0.00 0.03 -0.04 1.69 1.67 1e0sA1 LYS 3 HD3 -0.00 0.01 0.02 -0.04 1.68 1.66 1e0sA1 LYS 3 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1e0sA1 LYS 3 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 1e0sA1 VAL 4 H -0.07 0.12 -0.06 -0.55 8.24 7.68 1e0sA1 VAL 4 HA -0.12 0.10 0.57 -0.75 4.13 3.93 1e0sA1 VAL 4 HB -0.54 0.02 -0.04 -0.04 2.12 1.52 1e0sA1 VAL 4 HG13 -0.34 0.00 0.03 -0.04 0.97 0.61 1e0sA1 VAL 4 HG23 -0.22 -0.00 0.06 -0.04 0.95 0.75 1e0sA1 LEU 5 H 0.02 0.29 -0.17 -0.55 8.37 7.95 1e0sA1 LEU 5 HA -0.07 0.00 0.36 -0.75 4.35 3.89 1e0sA1 LEU 5 HB2 -0.04 0.17 0.10 -0.04 1.64 1.83 1e0sA1 LEU 5 HB3 -0.24 -0.01 -0.04 -0.04 1.64 1.31 1e0sA1 LEU 5 HG 0.06 0.04 0.06 -0.04 1.64 1.76 1e0sA1 LEU 5 HD13 -0.32 0.02 -0.00 -0.04 0.93 0.59 1e0sA1 LEU 5 HD23 0.03 -0.03 -0.02 -0.04 0.89 0.83 1e0sA1 SER 6 H 0.09 0.61 -0.25 -0.55 8.46 8.37 1e0sA1 SER 6 HA 0.27 0.03 0.41 -0.75 4.49 4.44 1e0sA1 SER 6 HB2 0.12 0.37 0.22 -0.04 3.95 4.63 1e0sA1 SER 6 HB3 0.08 0.01 0.01 -0.04 3.93 3.98 1e0sA1 LYS 7 H 0.02 0.38 -0.27 -0.55 8.42 7.99 1e0sA1 LYS 7 HA 0.03 0.04 0.50 -0.75 4.32 4.14 1e0sA1 LYS 7 HB2 -0.01 0.05 0.14 -0.04 1.87 2.02 1e0sA1 LYS 7 HB3 -0.03 0.02 0.11 -0.04 1.79 1.85 1e0sA1 LYS 7 HG2 -0.01 0.02 -0.06 -0.04 1.46 1.37 1e0sA1 LYS 7 HG3 0.00 -0.02 0.06 -0.04 1.46 1.46 1e0sA1 LYS 7 HD2 -0.02 -0.03 -0.00 -0.04 1.69 1.60 1e0sA1 LYS 7 HD3 -0.03 -0.03 -0.02 -0.04 1.68 1.56 1e0sA1 LYS 7 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1e0sA1 LYS 7 HE3 -0.00 0.00 -0.00 -0.04 2.99 2.94 1e0sA1 ILE 8 H -0.05 0.36 -0.13 -0.55 8.25 7.88 1e0sA1 ILE 8 HA -0.07 0.05 0.42 -0.75 4.18 3.83 1e0sA1 ILE 8 HB -0.33 -0.00 0.12 -0.04 1.89 1.63 1e0sA1 ILE 8 HG12 -0.06 -0.02 -0.05 -0.04 1.49 1.32 1e0sA1 ILE 8 HG13 -0.07 0.14 0.04 -0.04 1.21 1.28 1e0sA1 ILE 8 HG23 -0.39 -0.02 -0.26 -0.04 0.93 0.23 1e0sA1 ILE 8 HD13 0.07 -0.04 -0.09 -0.04 0.88 0.77 1e0sA1 PHE 9 H -0.03 0.58 0.06 -0.55 8.34 8.40 1e0sA1 PHE 9 HA 0.03 0.10 0.62 -0.75 4.62 4.61 1e0sA1 PHE 9 HB2 0.23 0.08 0.08 -0.04 3.15 3.50 1e0sA1 PHE 9 HB3 0.15 0.02 -0.06 -0.04 3.06 3.13 1e0sA1 PHE 9 HD2 -0.10 0.04 -0.04 -0.04 7.28 7.13 1e0sA1 PHE 9 HE2 -0.01 -0.02 -0.08 -0.04 7.38 7.23 1e0sA1 PHE 9 HZ 0.22 -0.06 -0.09 -0.04 7.32 7.35 1e0sA1 GLY 10 H 0.21 0.27 -0.07 -0.55 8.43 8.29 1e0sA1 GLY 10 HA2 0.11 0.12 0.39 -0.51 4.01 4.12 1e0sA1 GLY 10 HA3 0.10 -0.03 0.44 -0.51 4.01 4.01 1e0sA1 ASN 11 H 0.07 0.12 0.17 -0.55 8.53 8.34 1e0sA1 ASN 11 HA 0.03 0.16 0.84 -0.75 4.76 5.03 1e0sA1 ASN 11 HB2 0.03 -0.00 0.11 -0.04 2.88 2.97 1e0sA1 ASN 11 HB3 0.01 -0.01 0.18 -0.04 2.79 2.93 1e0sA1 ASN 11 HD21 0.02 -0.01 -0.03 -0.04 7.03 6.96 1e0sA1 ASN 11 HD22 0.02 0.01 0.01 -0.04 7.74 7.74 1e0sA1 LYS 12 H 0.10 0.49 -0.17 -0.55 8.42 8.28 1e0sA1 LYS 12 HA 0.08 -0.03 0.38 -0.75 4.32 3.99 1e0sA1 LYS 12 HB2 0.10 0.13 0.09 -0.04 1.87 2.14 1e0sA1 LYS 12 HB3 0.11 0.01 -0.03 -0.04 1.79 1.84 1e0sA1 LYS 12 HG2 0.14 -0.06 0.04 -0.04 1.46 1.55 1e0sA1 LYS 12 HG3 0.10 -0.14 0.07 -0.04 1.46 1.46 1e0sA1 LYS 12 HD2 0.14 0.04 0.07 -0.04 1.69 1.90 1e0sA1 LYS 12 HD3 0.22 0.02 0.03 -0.04 1.68 1.91 1e0sA1 LYS 12 HE2 0.08 -0.15 -0.03 -0.04 2.99 2.85 1e0sA1 LYS 12 HE3 0.09 0.08 -0.19 -0.04 2.99 2.94 1e0sA1 GLU 13 H 0.09 0.11 0.18 -0.55 8.60 8.43 1e0sA1 GLU 13 HA -0.03 0.34 0.83 -0.75 4.29 4.67 1e0sA1 GLU 13 HB2 0.06 -0.05 0.20 -0.04 2.09 2.26 1e0sA1 GLU 13 HB3 0.01 0.02 0.09 -0.04 1.99 2.07 1e0sA1 GLU 13 HG2 0.01 0.04 0.03 -0.04 2.34 2.37 1e0sA1 GLU 13 HG3 0.03 -0.01 0.08 -0.04 2.34 2.40 1e0sA1 MET 14 H -0.13 0.48 0.25 -0.55 8.47 8.52 1e0sA1 MET 14 HA -0.09 0.11 0.57 -0.75 4.52 4.36 1e0sA1 MET 14 HB2 -0.38 -0.04 -0.11 -0.04 2.15 1.59 1e0sA1 MET 14 HB3 -0.65 0.11 0.08 -0.04 2.03 1.54 1e0sA1 MET 14 HG2 -0.32 -0.03 -0.68 -0.04 2.63 1.56 1e0sA1 MET 14 HG3 -0.39 -0.06 -0.14 -0.04 2.56 1.93 1e0sA1 MET 14 HE3 -0.53 -0.01 -0.18 -0.04 2.10 1.34 1e0sA1 ARG 15 H -0.07 0.23 0.21 -0.55 8.46 8.28 1e0sA1 ARG 15 HA -0.10 0.21 0.99 -0.75 4.34 4.68 1e0sA1 ARG 15 HB2 0.01 0.15 0.21 -0.04 1.90 2.23 1e0sA1 ARG 15 HB3 0.02 0.03 -0.02 -0.04 1.80 1.80 1e0sA1 ARG 15 HG2 -0.01 0.01 -0.01 -0.04 1.67 1.62 1e0sA1 ARG 15 HG3 -0.02 -0.07 -0.20 -0.04 1.67 1.34 1e0sA1 ARG 15 HD2 0.04 0.06 -0.08 -0.04 3.22 3.20 1e0sA1 ARG 15 HD3 0.02 -0.05 -0.05 -0.04 3.22 3.10 1e0sA1 ILE 16 H -0.16 0.71 0.40 -0.55 8.25 8.66 1e0sA1 ILE 16 HA -0.08 0.26 1.08 -0.75 4.18 4.69 1e0sA1 ILE 16 HB -0.58 -0.00 0.02 -0.04 1.89 1.28 1e0sA1 ILE 16 HG12 -0.19 0.03 -0.17 -0.04 1.49 1.12 1e0sA1 ILE 16 HG13 -0.31 -0.11 -0.59 -0.04 1.21 0.15 1e0sA1 ILE 16 HG23 -0.05 -0.02 -0.27 -0.04 0.93 0.55 1e0sA1 ILE 16 HD13 -0.52 -0.01 -0.18 -0.04 0.88 0.12 1e0sA1 LEU 17 H -0.02 0.57 0.43 -0.55 8.37 8.80 1e0sA1 LEU 17 HA -0.05 0.23 1.10 -0.75 4.35 4.88 1e0sA1 LEU 17 HB2 -0.08 -0.03 0.20 -0.04 1.64 1.68 1e0sA1 LEU 17 HB3 -0.30 -0.05 0.00 -0.04 1.64 1.25 1e0sA1 LEU 17 HG 0.08 0.02 -0.05 -0.04 1.64 1.65 1e0sA1 LEU 17 HD13 0.14 -0.00 -0.11 -0.04 0.93 0.92 1e0sA1 LEU 17 HD23 0.10 0.02 -0.01 -0.04 0.89 0.97 1e0sA1 MET 18 H -0.12 0.66 0.34 -0.55 8.47 8.81 1e0sA1 MET 18 HA -0.05 0.30 1.09 -0.75 4.52 5.11 1e0sA1 MET 18 HB2 0.15 0.02 -0.03 -0.04 2.15 2.24 1e0sA1 MET 18 HB3 -0.01 -0.02 0.14 -0.04 2.03 2.10 1e0sA1 MET 18 HG2 -0.10 -0.11 -0.18 -0.04 2.63 2.20 1e0sA1 MET 18 HG3 -0.01 0.07 -0.05 -0.04 2.56 2.54 1e0sA1 MET 18 HE3 -0.16 0.01 -0.07 -0.04 2.10 1.84 1e0sA1 LEU 19 H -0.20 0.71 0.36 -0.55 8.37 8.69 1e0sA1 LEU 19 HA -0.46 0.25 1.09 -0.75 4.35 4.48 1e0sA1 LEU 19 HB2 -0.21 0.00 -0.01 -0.04 1.64 1.39 1e0sA1 LEU 19 HB3 -0.53 -0.08 0.11 -0.04 1.64 1.10 1e0sA1 LEU 19 HG -0.50 -0.03 -0.29 -0.04 1.64 0.78 1e0sA1 LEU 19 HD13 -0.47 0.01 -0.10 -0.04 0.93 0.33 1e0sA1 LEU 19 HD23 -1.88 0.05 -0.10 -0.04 0.89 -1.08 1e0sA1 GLY 20 H -0.38 0.32 0.36 -0.55 8.43 8.18 1e0sA1 GLY 20 HA2 -1.02 0.05 0.45 -0.51 4.01 2.97 1e0sA1 GLY 20 HA3 -0.53 0.16 0.63 -0.51 4.01 3.77 1e0sA1 LEU 21 H -0.18 0.16 0.19 -0.55 8.37 8.00 1e0sA1 LEU 21 HA -0.00 0.17 0.51 -0.75 4.35 4.27 1e0sA1 LEU 21 HB2 -0.03 -0.03 0.08 -0.04 1.64 1.62 1e0sA1 LEU 21 HB3 0.01 0.07 0.16 -0.04 1.64 1.84 1e0sA1 LEU 21 HG 0.05 -0.04 0.09 -0.04 1.64 1.69 1e0sA1 LEU 21 HD13 0.05 0.00 0.04 -0.04 0.93 0.98 1e0sA1 LEU 21 HD23 0.09 0.01 -0.14 -0.04 0.89 0.80 1e0sA1 ASP 22 H 0.02 0.22 0.22 -0.55 8.40 8.31 1e0sA1 ASP 22 HA -0.02 -0.01 0.60 -0.75 4.63 4.45 1e0sA1 ASP 22 HB2 0.01 0.00 0.09 -0.04 2.71 2.77 1e0sA1 ASP 22 HB3 0.03 0.08 0.18 -0.04 2.70 2.95 1e0sA1 ALA 23 H -0.03 0.10 0.16 -0.55 8.40 8.08 1e0sA1 ALA 23 HA -0.03 -0.02 0.28 -0.75 4.34 3.82 1e0sA1 ALA 23 HB3 -0.01 0.09 -0.01 -0.04 1.41 1.44 1e0sA1 ALA 24 H -0.07 0.41 -0.42 -0.55 8.40 7.78 1e0sA1 ALA 24 HA -0.06 0.03 0.18 -0.75 4.34 3.74 1e0sA1 ALA 24 HB3 -0.13 -0.02 -0.17 -0.04 1.41 1.06 1e0sA1 GLY 25 H -0.09 -0.10 -0.21 -0.55 8.43 7.48 1e0sA1 GLY 25 HA2 -0.08 0.02 0.13 -0.51 4.01 3.57 1e0sA1 GLY 25 HA3 -0.10 0.21 0.77 -0.51 4.01 4.38 1e0sA1 LYS 26 H -0.12 0.03 0.01 -0.55 8.42 7.79 1e0sA1 LYS 26 HA -0.14 0.13 0.18 -0.75 4.32 3.74 1e0sA1 LYS 26 HB2 -0.13 -0.07 0.03 -0.04 1.87 1.66 1e0sA1 LYS 26 HB3 -0.14 0.15 -0.09 -0.04 1.79 1.66 1e0sA1 LYS 26 HG2 -0.15 0.07 -0.20 -0.04 1.46 1.14 1e0sA1 LYS 26 HG3 -0.15 -0.18 -0.09 -0.04 1.46 1.01 1e0sA1 LYS 26 HD2 -0.19 0.19 -0.17 -0.04 1.69 1.47 1e0sA1 LYS 26 HD3 -0.24 -0.02 -0.40 -0.04 1.68 0.98 1e0sA1 LYS 26 HE2 -0.10 -0.08 -0.14 -0.04 2.99 2.63 1e0sA1 LYS 26 HE3 -0.13 0.16 -0.33 -0.04 2.99 2.65 1e0sA1 THR 27 H -0.14 0.04 -0.08 -0.55 8.28 7.55 1e0sA1 THR 27 HA -0.32 0.17 0.37 -0.75 4.39 3.86 1e0sA1 THR 27 HB -0.12 -0.09 0.01 -0.04 4.32 4.08 1e0sA1 THR 27 HG23 -0.25 0.04 -0.12 -0.04 1.22 0.84 1e0sA1 THR 28 H -0.13 0.00 -0.41 -0.55 8.28 7.20 1e0sA1 THR 28 HA -0.01 0.08 0.24 -0.75 4.39 3.95 1e0sA1 THR 28 HB -0.10 0.06 -0.04 -0.04 4.32 4.20 1e0sA1 THR 28 HG23 -0.04 0.02 -0.25 -0.04 1.22 0.92 1e0sA1 ILE 29 H -0.18 0.41 -0.18 -0.55 8.25 7.75 1e0sA1 ILE 29 HA -0.21 -0.01 0.40 -0.75 4.18 3.62 1e0sA1 ILE 29 HB -0.20 0.16 0.11 -0.04 1.89 1.91 1e0sA1 ILE 29 HG12 -0.38 -0.09 -0.02 -0.04 1.49 0.96 1e0sA1 ILE 29 HG13 -0.22 0.16 0.03 -0.04 1.21 1.13 1e0sA1 ILE 29 HG23 -0.23 0.00 -0.15 -0.04 0.93 0.51 1e0sA1 ILE 29 HD13 -0.33 -0.02 -0.15 -0.04 0.88 0.33 1e0sA1 LEU 30 H -0.26 0.42 -0.22 -0.55 8.37 7.76 1e0sA1 LEU 30 HA -0.23 0.02 0.23 -0.75 4.35 3.62 1e0sA1 LEU 30 HB2 -0.40 0.05 0.07 -0.04 1.64 1.32 1e0sA1 LEU 30 HB3 -0.25 0.18 -0.02 -0.04 1.64 1.51 1e0sA1 LEU 30 HG -0.27 0.06 0.01 -0.04 1.64 1.39 1e0sA1 LEU 30 HD13 -0.24 -0.01 -0.12 -0.04 0.93 0.53 1e0sA1 LEU 30 HD23 -0.44 -0.00 -0.09 -0.04 0.89 0.32 1e0sA1 TYR 31 H -0.34 0.50 -0.11 -0.55 8.29 7.80 1e0sA1 TYR 31 HA -0.05 0.03 0.28 -0.75 4.56 4.06 1e0sA1 TYR 31 HB2 -0.06 0.02 0.08 -0.04 3.06 3.06 1e0sA1 TYR 31 HB3 -0.04 -0.02 -0.06 -0.04 2.98 2.82 1e0sA1 TYR 31 HD2 -0.04 -0.05 -0.14 -0.04 7.15 6.88 1e0sA1 TYR 31 HE2 -0.03 0.04 -0.05 -0.04 6.85 6.77 1e0sA1 LYS 32 H -0.02 0.53 -0.25 -0.55 8.42 8.12 1e0sA1 LYS 32 HA 0.01 0.04 0.42 -0.75 4.32 4.04 1e0sA1 LYS 32 HB2 -0.09 0.14 0.18 -0.04 1.87 2.07 1e0sA1 LYS 32 HB3 -0.10 -0.08 -0.02 -0.04 1.79 1.55 1e0sA1 LYS 32 HG2 -0.01 -0.04 0.01 -0.04 1.46 1.37 1e0sA1 LYS 32 HG3 -0.05 0.28 0.06 -0.04 1.46 1.70 1e0sA1 LYS 32 HD2 -0.02 -0.11 -0.17 -0.04 1.69 1.35 1e0sA1 LYS 32 HD3 -0.00 -0.00 0.03 -0.04 1.68 1.66 1e0sA1 LYS 32 HE2 0.02 -0.01 0.02 -0.04 2.99 2.97 1e0sA1 LYS 32 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 1e0sA1 LEU 33 H -0.09 0.47 -0.12 -0.55 8.37 8.08 1e0sA1 LEU 33 HA -0.02 0.06 0.58 -0.75 4.35 4.21 1e0sA1 LEU 33 HB2 -0.11 0.06 0.06 -0.04 1.64 1.60 1e0sA1 LEU 33 HB3 -0.07 -0.03 0.11 -0.04 1.64 1.61 1e0sA1 LEU 33 HG -0.21 0.17 0.03 -0.04 1.64 1.59 1e0sA1 LEU 33 HD13 -0.12 -0.02 -0.11 -0.04 0.93 0.64 1e0sA1 LEU 33 HD23 -0.50 -0.03 -0.10 -0.04 0.89 0.21 1e0sA1 LYS 34 H 0.03 0.34 -0.77 -0.55 8.42 7.47 1e0sA1 LYS 34 HA 0.05 0.09 0.26 -0.75 4.32 3.97 1e0sA1 LYS 34 HB2 0.05 0.19 0.25 -0.04 1.87 2.32 1e0sA1 LYS 34 HB3 0.05 -0.11 0.23 -0.04 1.79 1.92 1e0sA1 LYS 34 HG2 0.06 0.05 -0.35 -0.04 1.46 1.17 1e0sA1 LYS 34 HG3 0.05 -0.07 -0.02 -0.04 1.46 1.38 1e0sA1 LYS 34 HD2 0.03 -0.06 0.06 -0.04 1.69 1.67 1e0sA1 LYS 34 HD3 0.03 0.14 0.02 -0.04 1.68 1.84 1e0sA1 LYS 34 HE2 0.03 -0.05 0.02 -0.04 2.99 2.94 1e0sA1 LYS 34 HE3 0.02 -0.03 0.02 -0.04 2.99 2.96 1e0sA1 LEU 35 H -0.01 0.37 -0.32 -0.55 8.37 7.86 1e0sA1 LEU 35 HA 0.03 0.08 0.65 -0.75 4.35 4.36 1e0sA1 LEU 35 HB2 -0.14 -0.04 0.12 -0.04 1.64 1.54 1e0sA1 LEU 35 HB3 -0.08 0.01 0.04 -0.04 1.64 1.58 1e0sA1 LEU 35 HG -0.08 0.01 -0.17 -0.04 1.64 1.37 1e0sA1 LEU 35 HD13 -0.21 -0.02 -0.08 -0.04 0.93 0.58 1e0sA1 LEU 35 HD23 -0.01 0.02 -0.12 -0.04 0.89 0.74 1e0sA1 GLY 36 H 0.07 0.44 -0.17 -0.55 8.43 8.22 1e0sA1 GLY 36 HA2 0.27 0.02 0.12 -0.51 4.01 3.91 1e0sA1 GLY 36 HA3 0.10 0.01 0.18 -0.51 4.01 3.79 1e0sA1 GLN 37 H 0.05 0.09 -0.05 -0.55 8.47 8.02 1e0sA1 GLN 37 HA 0.05 0.16 0.93 -0.75 4.36 4.74 1e0sA1 GLN 37 HB2 0.04 0.00 0.07 -0.04 2.15 2.23 1e0sA1 GLN 37 HB3 0.03 0.04 0.03 -0.04 2.02 2.08 1e0sA1 GLN 37 HG2 0.04 -0.06 -0.05 -0.04 2.40 2.29 1e0sA1 GLN 37 HG3 0.03 0.01 0.02 -0.04 2.39 2.40 1e0sA1 GLN 37 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 1e0sA1 GLN 37 HE22 0.02 -0.03 -0.07 -0.04 7.69 7.58 1e0sA1 SER 38 H 0.03 0.24 0.22 -0.55 8.46 8.40 1e0sA1 SER 38 HA 0.02 0.19 0.62 -0.75 4.49 4.57 1e0sA1 SER 38 HB2 -0.01 -0.04 -0.05 -0.04 3.95 3.81 1e0sA1 SER 38 HB3 -0.02 0.13 -0.33 -0.04 3.93 3.67 1e0sA1 VAL 39 H 0.02 0.60 0.35 -0.55 8.24 8.65 1e0sA1 VAL 39 HA 0.01 0.14 1.05 -0.75 4.13 4.58 1e0sA1 VAL 39 HB 0.03 -0.01 0.16 -0.04 2.12 2.26 1e0sA1 VAL 39 HG13 0.02 0.02 -0.07 -0.04 0.97 0.90 1e0sA1 VAL 39 HG23 0.03 0.01 -0.08 -0.04 0.95 0.87 1e0sA1 THR 40 H 0.00 0.16 0.17 -0.55 8.28 8.07 1e0sA1 THR 40 HA -0.02 0.36 0.88 -0.75 4.39 4.85 1e0sA1 THR 40 HB -0.01 -0.03 0.08 -0.04 4.32 4.33 1e0sA1 THR 40 HG23 -0.03 -0.01 -0.13 -0.04 1.22 1.01 1e0sA1 THR 41 H -0.05 0.64 0.43 -0.55 8.28 8.76 1e0sA1 THR 41 HA -0.01 0.14 0.80 -0.75 4.39 4.57 1e0sA1 THR 41 HB -0.01 -0.01 0.09 -0.04 4.32 4.36 1e0sA1 THR 41 HG23 0.04 -0.00 -0.07 -0.04 1.22 1.15 1e0sA1 ILE 42 H -0.01 0.20 0.01 -0.55 8.25 7.90 1e0sA1 ILE 42 HA -0.10 0.39 0.99 -0.75 4.18 4.70 1e0sA1 ILE 42 HB -0.00 -0.01 0.11 -0.04 1.89 1.94 1e0sA1 ILE 42 HG12 -0.04 0.04 -0.17 -0.04 1.49 1.28 1e0sA1 ILE 42 HG13 -0.03 -0.05 -0.41 -0.04 1.21 0.68 1e0sA1 ILE 42 HG23 0.01 -0.02 -0.19 -0.04 0.93 0.69 1e0sA1 ILE 42 HD13 -0.00 -0.01 -0.08 -0.04 0.88 0.74 1e0sA1 PRO 43 HA 0.06 0.06 0.41 -0.51 4.44 4.46 1e0sA1 PRO 43 HB2 0.24 0.01 -0.02 -0.04 2.28 2.46 1e0sA1 PRO 43 HB3 0.15 0.03 0.08 -0.04 2.02 2.23 1e0sA1 PRO 43 HG2 0.02 0.06 -0.03 -0.04 2.03 2.04 1e0sA1 PRO 43 HG3 0.08 0.00 -0.05 -0.04 2.03 2.02 1e0sA1 PRO 43 HD2 -0.28 0.26 0.18 -0.04 3.68 3.80 1e0sA1 PRO 43 HD3 -0.22 0.16 -0.22 -0.04 3.65 3.33 1e0sA1 THR 44 H 0.13 0.34 -0.12 -0.55 8.28 8.07 1e0sA1 THR 44 HA 0.05 0.10 0.37 -0.75 4.39 4.15 1e0sA1 THR 44 HB 0.06 0.12 -0.11 -0.04 4.32 4.34 1e0sA1 THR 44 HG23 0.09 0.01 -0.18 -0.04 1.22 1.10 1e0sA1 VAL 45 H 0.04 0.15 0.08 -0.55 8.24 7.95 1e0sA1 VAL 45 HA 0.04 0.01 0.32 -0.75 4.13 3.74 1e0sA1 VAL 45 HB 0.02 0.00 0.13 -0.04 2.12 2.24 1e0sA1 VAL 45 HG13 0.02 0.01 -0.07 -0.04 0.97 0.89 1e0sA1 VAL 45 HG23 0.02 0.02 0.06 -0.04 0.95 1.01 1e0sA1 GLY 46 H 0.05 0.13 0.15 -0.55 8.43 8.21 1e0sA1 GLY 46 HA2 0.06 -0.01 0.34 -0.51 4.01 3.88 1e0sA1 GLY 46 HA3 0.07 0.12 0.53 -0.51 4.01 4.22 1e0sA1 PHE 47 H 0.16 0.64 -0.19 -0.55 8.34 8.40 1e0sA1 PHE 47 HA 0.01 0.11 0.94 -0.75 4.62 4.93 1e0sA1 PHE 47 HB2 0.00 -0.03 -0.07 -0.04 3.15 3.02 1e0sA1 PHE 47 HB3 -0.03 0.02 0.13 -0.04 3.06 3.14 1e0sA1 PHE 47 HD2 -0.05 -0.04 -0.01 -0.04 7.28 7.14 1e0sA1 PHE 47 HE2 -0.61 0.03 -0.13 -0.04 7.38 6.63 1e0sA1 PHE 47 HZ -1.49 0.03 -0.16 -0.04 7.32 5.66 1e0sA1 ASN 48 H 0.00 0.17 0.09 -0.55 8.53 8.24 1e0sA1 ASN 48 HA -0.19 0.28 0.99 -0.75 4.76 5.08 1e0sA1 ASN 48 HB2 -0.03 -0.06 0.12 -0.04 2.88 2.87 1e0sA1 ASN 48 HB3 -0.06 0.04 -0.02 -0.04 2.79 2.71 1e0sA1 ASN 48 HD21 0.02 -0.03 -0.06 -0.04 7.03 6.92 1e0sA1 ASN 48 HD22 0.02 -0.01 0.00 -0.04 7.74 7.71 1e0sA1 VAL 49 H -0.24 0.72 0.43 -0.55 8.24 8.59 1e0sA1 VAL 49 HA -0.12 0.31 1.12 -0.75 4.13 4.68 1e0sA1 VAL 49 HB -0.25 -0.05 0.18 -0.04 2.12 1.96 1e0sA1 VAL 49 HG13 -0.20 -0.00 -0.13 -0.04 0.97 0.60 1e0sA1 VAL 49 HG23 -0.98 0.00 -0.19 -0.04 0.95 -0.27 1e0sA1 GLU 50 H -0.01 0.59 0.37 -0.55 8.60 9.00 1e0sA1 GLU 50 HA -0.02 0.26 1.04 -0.75 4.29 4.81 1e0sA1 GLU 50 HB2 -0.04 -0.04 0.10 -0.04 2.09 2.07 1e0sA1 GLU 50 HB3 -0.03 0.02 -0.10 -0.04 1.99 1.84 1e0sA1 GLU 50 HG2 -0.04 -0.03 -0.21 -0.04 2.34 2.02 1e0sA1 GLU 50 HG3 -0.05 -0.05 -0.10 -0.04 2.34 2.09 1e0sA1 THR 51 H 0.02 0.62 0.36 -0.55 8.28 8.73 1e0sA1 THR 51 HA 0.08 0.38 1.20 -0.75 4.39 5.30 1e0sA1 THR 51 HB 0.06 -0.08 0.16 -0.04 4.32 4.42 1e0sA1 THR 51 HG23 0.09 0.01 -0.14 -0.04 1.22 1.14 1e0sA1 VAL 52 H 0.13 0.61 0.30 -0.55 8.24 8.72 1e0sA1 VAL 52 HA 0.06 0.14 1.03 -0.75 4.13 4.60 1e0sA1 VAL 52 HB 0.04 -0.08 0.11 -0.04 2.12 2.15 1e0sA1 VAL 52 HG13 0.02 0.03 -0.15 -0.04 0.97 0.83 1e0sA1 VAL 52 HG23 -0.08 0.02 -0.18 -0.04 0.95 0.67 1e0sA1 THR 53 H 0.08 0.15 0.15 -0.55 8.28 8.11 1e0sA1 THR 53 HA 0.10 0.35 1.10 -0.75 4.39 5.17 1e0sA1 THR 53 HB 0.02 0.13 0.02 -0.04 4.32 4.46 1e0sA1 THR 53 HG23 0.04 -0.01 -0.08 -0.04 1.22 1.13 1e0sA1 TYR 54 H 0.11 0.74 0.09 -0.55 8.29 8.67 1e0sA1 TYR 54 HA 0.04 0.08 0.52 -0.75 4.56 4.43 1e0sA1 TYR 54 HB2 0.09 0.03 -0.05 -0.04 3.06 3.09 1e0sA1 TYR 54 HB3 -0.01 -0.02 0.08 -0.04 2.98 2.99 1e0sA1 TYR 54 HD2 0.04 0.01 -0.02 -0.04 7.15 7.15 1e0sA1 TYR 54 HE2 0.17 0.03 -0.08 -0.04 6.85 6.92 1e0sA1 LYS 55 H -0.24 0.11 0.01 -0.55 8.42 7.74 1e0sA1 LYS 55 HA -0.16 -0.00 0.35 -0.75 4.32 3.75 1e0sA1 LYS 55 HB2 -0.21 0.18 0.13 -0.04 1.87 1.93 1e0sA1 LYS 55 HB3 -0.13 0.02 0.17 -0.04 1.79 1.80 1e0sA1 LYS 55 HG2 -0.57 -0.09 -0.01 -0.04 1.46 0.75 1e0sA1 LYS 55 HG3 -0.77 0.06 -0.12 -0.04 1.46 0.58 1e0sA1 LYS 55 HD2 -0.13 -0.01 0.02 -0.04 1.69 1.52 1e0sA1 LYS 55 HD3 -0.18 -0.05 -0.01 -0.04 1.68 1.40 1e0sA1 LYS 55 HE2 -0.05 -0.02 -0.04 -0.04 2.99 2.84 1e0sA1 LYS 55 HE3 -0.04 0.19 -0.05 -0.04 2.99 3.04 1e0sA1 ASN 56 H -0.06 0.24 0.21 -0.55 8.53 8.36 1e0sA1 ASN 56 HA -0.04 0.11 0.72 -0.75 4.76 4.79 1e0sA1 ASN 56 HB2 -0.02 0.27 -0.17 -0.04 2.88 2.92 1e0sA1 ASN 56 HB3 -0.02 -0.11 0.14 -0.04 2.79 2.75 1e0sA1 ASN 56 HD21 -0.01 -0.11 -0.00 -0.04 7.03 6.87 1e0sA1 ASN 56 HD22 -0.00 0.40 0.01 -0.04 7.74 8.10 1e0sA1 VAL 57 H -0.08 0.50 -0.16 -0.55 8.24 7.95 1e0sA1 VAL 57 HA -0.22 0.20 0.97 -0.75 4.13 4.33 1e0sA1 VAL 57 HB -0.19 -0.02 0.13 -0.04 2.12 1.99 1e0sA1 VAL 57 HG13 -0.80 -0.02 -0.14 -0.04 0.97 -0.03 1e0sA1 VAL 57 HG23 -0.48 -0.01 -0.05 -0.04 0.95 0.37 1e0sA1 LYS 58 H -0.21 0.67 0.38 -0.55 8.42 8.71 1e0sA1 LYS 58 HA 0.02 0.25 0.97 -0.75 4.32 4.81 1e0sA1 LYS 58 HB2 -0.01 -0.00 -0.08 -0.04 1.87 1.74 1e0sA1 LYS 58 HB3 -0.03 -0.03 0.15 -0.04 1.79 1.84 1e0sA1 LYS 58 HG2 0.07 0.01 -0.40 -0.04 1.46 1.10 1e0sA1 LYS 58 HG3 0.07 -0.01 -0.10 -0.04 1.46 1.38 1e0sA1 LYS 58 HD2 0.05 0.00 -0.08 -0.04 1.69 1.62 1e0sA1 LYS 58 HD3 0.09 -0.03 -0.12 -0.04 1.68 1.58 1e0sA1 LYS 58 HE2 0.05 -0.04 -0.10 -0.04 2.99 2.86 1e0sA1 LYS 58 HE3 0.03 0.03 -0.09 -0.04 2.99 2.91 1e0sA1 PHE 59 H 0.31 0.67 0.33 -0.55 8.34 9.10 1e0sA1 PHE 59 HA -0.02 0.37 1.10 -0.75 4.62 5.31 1e0sA1 PHE 59 HB2 -0.03 -0.13 0.14 -0.04 3.15 3.10 1e0sA1 PHE 59 HB3 -0.04 -0.00 -0.06 -0.04 3.06 2.91 1e0sA1 PHE 59 HD2 -0.04 0.06 -0.12 -0.04 7.28 7.14 1e0sA1 PHE 59 HE2 -0.05 -0.01 -0.15 -0.04 7.38 7.13 1e0sA1 PHE 59 HZ 0.13 -0.01 -0.12 -0.04 7.32 7.28 1e0sA1 ASN 60 H 0.10 0.57 0.44 -0.55 8.53 9.09 1e0sA1 ASN 60 HA 0.11 0.25 0.94 -0.75 4.76 5.31 1e0sA1 ASN 60 HB2 0.21 0.03 0.15 -0.04 2.88 3.22 1e0sA1 ASN 60 HB3 0.22 -0.04 0.02 -0.04 2.79 2.94 1e0sA1 ASN 60 HD21 0.23 -0.01 -0.11 -0.04 7.03 7.10 1e0sA1 ASN 60 HD22 0.24 0.07 -0.07 -0.04 7.74 7.93 1e0sA1 VAL 61 H 0.05 0.51 0.34 -0.55 8.24 8.59 1e0sA1 VAL 61 HA -0.19 0.34 1.06 -0.75 4.13 4.58 1e0sA1 VAL 61 HB -0.04 -0.06 0.15 -0.04 2.12 2.12 1e0sA1 VAL 61 HG13 -0.12 0.00 -0.10 -0.04 0.97 0.71 1e0sA1 VAL 61 HG23 -0.05 0.01 -0.21 -0.04 0.95 0.65 1e0sA1 TRP 62 H -0.36 0.43 0.34 -0.55 7.97 7.84 1e0sA1 TRP 62 HA -0.13 0.11 0.66 -0.75 4.62 4.50 1e0sA1 TRP 62 HB2 -0.03 0.01 0.16 -0.04 3.23 3.32 1e0sA1 TRP 62 HB3 -0.26 0.09 -0.03 -0.04 3.23 2.99 1e0sA1 TRP 62 HD1 -0.20 0.37 -0.48 -0.04 7.22 6.87 1e0sA1 TRP 62 HE1 -1.92 -0.05 -0.14 -0.04 10.20 8.05 1e0sA1 TRP 62 HE3 -0.35 -0.04 -0.32 -0.04 7.59 6.84 1e0sA1 TRP 62 HZ2 -0.15 -0.02 -0.08 -0.04 7.44 7.16 1e0sA1 TRP 62 HZ3 -0.34 0.03 -0.11 -0.04 7.13 6.67 1e0sA1 TRP 62 HH2 0.24 0.09 -0.06 -0.04 7.19 7.42 1e0sA1 ASP 63 H 0.21 0.16 0.22 -0.55 8.40 8.43 1e0sA1 ASP 63 HA -0.03 0.26 0.78 -0.75 4.63 4.90 1e0sA1 ASP 63 HB2 0.16 0.00 0.20 -0.04 2.71 3.03 1e0sA1 ASP 63 HB3 0.09 0.07 0.11 -0.04 2.70 2.92 1e0sA1 VAL 64 H -0.06 0.33 0.10 -0.55 8.24 8.06 1e0sA1 VAL 64 HA 0.22 0.22 0.83 -0.75 4.13 4.64 1e0sA1 VAL 64 HB 0.22 -0.07 0.14 -0.04 2.12 2.37 1e0sA1 VAL 64 HG13 -0.41 0.04 -0.06 -0.04 0.97 0.49 1e0sA1 VAL 64 HG23 0.08 -0.01 -0.21 -0.04 0.95 0.77 1e0sA1 GLY 65 H 0.38 0.19 0.09 -0.55 8.43 8.55 1e0sA1 GLY 65 HA2 0.18 0.04 0.31 -0.51 4.01 4.03 1e0sA1 GLY 65 HA3 0.14 0.05 0.55 -0.51 4.01 4.23 1e0sA1 GLY 66 H 0.35 0.01 -0.30 -0.55 8.43 7.95 1e0sA1 GLY 66 HA2 0.11 0.11 0.37 -0.51 4.01 4.09 1e0sA1 GLY 66 HA3 0.17 0.05 0.24 -0.51 4.01 3.96 1e0sA1 GLN 67 H 0.03 0.12 0.11 -0.55 8.47 8.18 1e0sA1 GLN 67 HA -0.01 0.09 0.56 -0.75 4.36 4.25 1e0sA1 GLN 67 HB2 -0.03 0.04 0.12 -0.04 2.15 2.24 1e0sA1 GLN 67 HB3 -0.05 -0.12 0.01 -0.04 2.02 1.81 1e0sA1 GLN 67 HG2 -0.01 0.02 0.08 -0.04 2.40 2.45 1e0sA1 GLN 67 HG3 0.01 0.02 0.07 -0.04 2.39 2.45 1e0sA1 GLN 67 HE21 -0.01 0.04 0.01 -0.04 6.97 6.97 1e0sA1 GLN 67 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.65 1e0sA1 ASP 68 H -0.05 0.18 0.19 -0.55 8.40 8.17 1e0sA1 ASP 68 HA -0.17 0.11 0.38 -0.75 4.63 4.20 1e0sA1 ASP 68 HB2 -0.07 -0.03 0.12 -0.04 2.71 2.68 1e0sA1 ASP 68 HB3 -0.10 0.05 0.02 -0.04 2.70 2.64 1e0sA1 LYS 69 H -0.10 0.05 -0.30 -0.55 8.42 7.51 1e0sA1 LYS 69 HA -0.14 0.12 0.37 -0.75 4.32 3.92 1e0sA1 LYS 69 HB2 -0.09 0.06 0.08 -0.04 1.87 1.88 1e0sA1 LYS 69 HB3 -0.07 -0.01 0.06 -0.04 1.79 1.72 1e0sA1 LYS 69 HG2 -0.07 -0.12 -0.06 -0.04 1.46 1.16 1e0sA1 LYS 69 HG3 -0.09 0.07 -0.25 -0.04 1.46 1.15 1e0sA1 LYS 69 HD2 -0.05 0.03 -0.02 -0.04 1.69 1.61 1e0sA1 LYS 69 HD3 -0.04 -0.02 -0.01 -0.04 1.68 1.58 1e0sA1 LYS 69 HE2 -0.03 -0.03 -0.03 -0.04 2.99 2.86 1e0sA1 LYS 69 HE3 -0.04 0.03 -0.06 -0.04 2.99 2.89 1e0sA1 ILE 70 H -0.25 0.48 -0.38 -0.55 8.25 7.55 1e0sA1 ILE 70 HA -0.30 0.16 0.69 -0.75 4.18 3.98 1e0sA1 ILE 70 HB -0.56 -0.02 0.04 -0.04 1.89 1.32 1e0sA1 ILE 70 HG12 -0.17 0.23 -0.05 -0.04 1.49 1.46 1e0sA1 ILE 70 HG13 -0.52 0.02 -0.41 -0.04 1.21 0.26 1e0sA1 ILE 70 HG23 -0.12 -0.01 -0.10 -0.04 0.93 0.66 1e0sA1 ILE 70 HD13 -0.13 -0.02 -0.08 -0.04 0.88 0.61 1e0sA1 ARG 71 H -0.52 0.40 -0.25 -0.55 8.46 7.54 1e0sA1 ARG 71 HA -1.96 0.00 0.35 -0.75 4.34 1.98 1e0sA1 ARG 71 HB2 -0.42 0.12 0.10 -0.04 1.90 1.67 1e0sA1 ARG 71 HB3 -0.59 -0.02 0.02 -0.04 1.80 1.17 1e0sA1 ARG 71 HG2 -1.27 -0.07 -0.03 -0.04 1.67 0.26 1e0sA1 ARG 71 HG3 -0.52 0.03 0.08 -0.04 1.67 1.23 1e0sA1 ARG 71 HD2 -0.21 0.02 0.05 -0.04 3.22 3.03 1e0sA1 ARG 71 HD3 -0.25 0.02 -0.01 -0.04 3.22 2.94 1e0sA1 PRO 72 HA -0.15 0.05 0.42 -0.51 4.44 4.25 1e0sA1 PRO 72 HB2 -0.16 0.04 0.00 -0.04 2.28 2.12 1e0sA1 PRO 72 HB3 -0.09 0.02 0.05 -0.04 2.02 1.95 1e0sA1 PRO 72 HG2 -0.13 0.05 0.03 -0.04 2.03 1.94 1e0sA1 PRO 72 HG3 -0.13 0.02 0.01 -0.04 2.03 1.89 1e0sA1 PRO 72 HD2 -0.28 0.29 -0.26 -0.04 3.68 3.39 1e0sA1 PRO 72 HD3 -0.28 0.14 0.02 -0.04 3.65 3.49 1e0sA1 LEU 73 H -0.37 0.27 -0.35 -0.55 8.37 7.38 1e0sA1 LEU 73 HA -0.72 0.05 0.36 -0.75 4.35 3.29 1e0sA1 LEU 73 HB2 -0.38 0.18 0.06 -0.04 1.64 1.46 1e0sA1 LEU 73 HB3 -0.13 -0.03 0.04 -0.04 1.64 1.47 1e0sA1 LEU 73 HG -0.22 -0.00 0.03 -0.04 1.64 1.40 1e0sA1 LEU 73 HD13 -0.05 -0.01 -0.07 -0.04 0.93 0.75 1e0sA1 LEU 73 HD23 -0.15 -0.00 -0.05 -0.04 0.89 0.66 1e0sA1 TRP 74 H -0.24 0.41 -0.37 -0.55 7.97 7.22 1e0sA1 TRP 74 HA -0.30 0.04 0.25 -0.75 4.62 3.86 1e0sA1 TRP 74 HB2 -0.01 0.16 0.08 -0.04 3.23 3.42 1e0sA1 TRP 74 HB3 0.34 -0.03 -0.07 -0.04 3.23 3.42 1e0sA1 TRP 74 HD1 -0.89 -0.04 -0.17 -0.04 7.22 6.09 1e0sA1 TRP 74 HE1 -0.62 -0.04 -0.13 -0.04 10.20 9.36 1e0sA1 TRP 74 HE3 0.33 0.07 -0.06 -0.04 7.59 7.89 1e0sA1 TRP 74 HZ2 0.09 -0.12 -0.05 -0.04 7.44 7.33 1e0sA1 TRP 74 HZ3 0.19 0.05 -0.03 -0.04 7.13 7.29 1e0sA1 TRP 74 HH2 0.15 -0.17 0.02 -0.04 7.19 7.15 1e0sA1 ARG 75 H -0.11 0.33 -0.21 -0.55 8.46 7.92 1e0sA1 ARG 75 HA -1.31 0.08 0.50 -0.75 4.34 2.85 1e0sA1 ARG 75 HB2 -0.03 -0.06 0.14 -0.04 1.90 1.91 1e0sA1 ARG 75 HB3 -0.10 0.02 0.09 -0.04 1.80 1.76 1e0sA1 ARG 75 HG2 -0.03 0.39 0.14 -0.04 1.67 2.12 1e0sA1 ARG 75 HG3 0.06 -0.02 -0.07 -0.04 1.67 1.60 1e0sA1 ARG 75 HD2 0.04 -0.00 0.04 -0.04 3.22 3.25 1e0sA1 ARG 75 HD3 0.04 -0.01 0.02 -0.04 3.22 3.23 1e0sA1 HIS 76 H 0.01 0.39 -0.48 -0.55 8.41 7.78 1e0sA1 HIS 76 HA -0.12 0.02 0.41 -0.75 4.63 4.20 1e0sA1 HIS 76 HB2 -0.26 0.14 0.03 -0.04 3.26 3.13 1e0sA1 HIS 76 HB3 -0.33 -0.04 0.07 -0.04 3.20 2.86 1e0sA1 HIS 76 HD2 -0.06 -0.07 -0.11 -0.04 6.97 6.68 1e0sA1 HIS 76 HE1 -0.02 -0.03 -0.01 -0.04 7.75 7.65 1e0sA1 TYR 77 H 0.14 0.40 -0.41 -0.55 8.29 7.87 1e0sA1 TYR 77 HA 0.19 0.16 0.67 -0.75 4.56 4.82 1e0sA1 TYR 77 HB2 0.53 0.18 0.06 -0.04 3.06 3.78 1e0sA1 TYR 77 HB3 0.50 -0.04 0.06 -0.04 2.98 3.46 1e0sA1 TYR 77 HD2 0.04 0.08 -0.03 -0.04 7.15 7.20 1e0sA1 TYR 77 HE2 0.02 -0.01 -0.08 -0.04 6.85 6.74 1e0sA1 TYR 78 H 0.18 0.34 -0.28 -0.55 8.29 7.98 1e0sA1 TYR 78 HA 0.20 0.17 0.37 -0.75 4.56 4.54 1e0sA1 TYR 78 HB2 0.15 0.03 0.07 -0.04 3.06 3.27 1e0sA1 TYR 78 HB3 0.14 0.05 -0.14 -0.04 2.98 2.98 1e0sA1 TYR 78 HD2 0.25 -0.03 -0.23 -0.04 7.15 7.09 1e0sA1 TYR 78 HE2 0.35 -0.02 -0.09 -0.04 6.85 7.05 1e0sA1 THR 79 H 0.16 0.11 -0.08 -0.55 8.28 7.92 1e0sA1 THR 79 HA 0.12 0.04 0.35 -0.75 4.39 4.14 1e0sA1 THR 79 HB 0.05 0.03 -0.02 -0.04 4.32 4.33 1e0sA1 THR 79 HG23 0.06 -0.01 0.04 -0.04 1.22 1.26 1e0sA1 GLY 80 H 0.07 0.15 0.20 -0.55 8.43 8.31 1e0sA1 GLY 80 HA2 0.05 -0.02 0.33 -0.51 4.01 3.86 1e0sA1 GLY 80 HA3 0.05 0.07 0.50 -0.51 4.01 4.12 1e0sA1 THR 81 H 0.11 0.51 -0.29 -0.55 8.28 8.05 1e0sA1 THR 81 HA 0.05 0.01 0.57 -0.75 4.39 4.27 1e0sA1 THR 81 HB 0.09 0.06 0.13 -0.04 4.32 4.56 1e0sA1 THR 81 HG23 0.03 -0.05 -0.19 -0.04 1.22 0.97 1e0sA1 GLN 82 H 0.03 0.42 0.45 -0.55 8.47 8.82 1e0sA1 GLN 82 HA 0.06 0.14 0.74 -0.75 4.36 4.54 1e0sA1 GLN 82 HB2 0.18 -0.04 0.16 -0.04 2.15 2.42 1e0sA1 GLN 82 HB3 0.10 0.06 0.11 -0.04 2.02 2.24 1e0sA1 GLN 82 HG2 0.00 0.31 0.43 -0.04 2.40 3.11 1e0sA1 GLN 82 HG3 0.02 -0.04 0.09 -0.04 2.39 2.42 1e0sA1 GLN 82 HE21 0.28 0.03 0.10 -0.04 6.97 7.33 1e0sA1 GLN 82 HE22 0.59 0.00 0.08 -0.04 7.69 8.32 1e0sA1 GLY 83 H 0.00 0.32 0.30 -0.55 8.43 8.50 1e0sA1 GLY 83 HA2 0.06 0.24 0.99 -0.51 4.01 4.80 1e0sA1 GLY 83 HA3 0.02 -0.03 0.30 -0.51 4.01 3.78 1e0sA1 LEU 84 H 0.06 0.74 0.27 -0.55 8.37 8.89 1e0sA1 LEU 84 HA -0.00 0.16 1.00 -0.75 4.35 4.75 1e0sA1 LEU 84 HB2 -0.02 0.03 -0.02 -0.04 1.64 1.59 1e0sA1 LEU 84 HB3 0.02 0.07 0.11 -0.04 1.64 1.80 1e0sA1 LEU 84 HG 0.05 -0.05 -0.42 -0.04 1.64 1.18 1e0sA1 LEU 84 HD13 -0.05 0.01 -0.06 -0.04 0.93 0.78 1e0sA1 LEU 84 HD23 -0.06 -0.01 -0.12 -0.04 0.89 0.66 1e0sA1 ILE 85 H 0.02 0.83 0.37 -0.55 8.25 8.92 1e0sA1 ILE 85 HA 0.02 0.29 1.04 -0.75 4.18 4.78 1e0sA1 ILE 85 HB 0.08 -0.04 0.24 -0.04 1.89 2.13 1e0sA1 ILE 85 HG12 0.04 0.01 -0.09 -0.04 1.49 1.40 1e0sA1 ILE 85 HG13 0.08 0.03 -0.22 -0.04 1.21 1.06 1e0sA1 ILE 85 HG23 0.08 -0.03 -0.18 -0.04 0.93 0.76 1e0sA1 ILE 85 HD13 0.28 -0.02 -0.12 -0.04 0.88 0.98 1e0sA1 PHE 86 H 0.09 0.76 0.33 -0.55 8.34 8.97 1e0sA1 PHE 86 HA -0.08 0.28 1.02 -0.75 4.62 5.08 1e0sA1 PHE 86 HB2 -0.09 0.04 -0.11 -0.04 3.15 2.95 1e0sA1 PHE 86 HB3 -0.08 -0.03 0.08 -0.04 3.06 2.98 1e0sA1 PHE 86 HD2 -0.10 -0.01 -0.19 -0.04 7.28 6.93 1e0sA1 PHE 86 HE2 -0.07 -0.06 -0.11 -0.04 7.38 7.09 1e0sA1 PHE 86 HZ -0.03 -0.07 0.03 -0.04 7.32 7.20 1e0sA1 VAL 87 H -0.45 0.70 0.35 -0.55 8.24 8.29 1e0sA1 VAL 87 HA 0.05 0.13 0.83 -0.75 4.13 4.38 1e0sA1 VAL 87 HB -0.18 -0.06 -0.03 -0.04 2.12 1.81 1e0sA1 VAL 87 HG13 -0.06 -0.02 -0.30 -0.04 0.97 0.54 1e0sA1 VAL 87 HG23 0.06 0.02 -0.21 -0.04 0.95 0.79 1e0sA1 VAL 88 H 0.02 0.68 0.37 -0.55 8.24 8.76 1e0sA1 VAL 88 HA -0.04 0.10 0.95 -0.75 4.13 4.38 1e0sA1 VAL 88 HB 0.04 -0.01 0.05 -0.04 2.12 2.16 1e0sA1 VAL 88 HG13 0.05 0.00 -0.21 -0.04 0.97 0.77 1e0sA1 VAL 88 HG23 0.21 0.02 -0.26 -0.04 0.95 0.88 1e0sA1 ASP 89 H -0.02 0.15 0.11 -0.55 8.40 8.09 1e0sA1 ASP 89 HA -0.02 0.15 0.71 -0.75 4.63 4.72 1e0sA1 ASP 89 HB2 -0.03 0.08 0.05 -0.04 2.71 2.77 1e0sA1 ASP 89 HB3 -0.01 -0.02 0.18 -0.04 2.70 2.80 1e0sA1 CYS 90 H -0.01 0.78 0.23 -0.55 8.50 8.95 1e0sA1 CYS 90 HA 0.00 0.08 0.40 -0.75 4.58 4.32 1e0sA1 CYS 90 HB2 -0.00 0.08 -0.06 -0.04 2.97 2.95 1e0sA1 CYS 90 HB3 -0.00 -0.01 0.12 -0.04 2.97 3.04 1e0sA1 ALA 91 H -0.01 0.06 -0.20 -0.55 8.40 7.70 1e0sA1 ALA 91 HA -0.00 0.24 0.56 -0.75 4.34 4.38 1e0sA1 ALA 91 HB3 -0.01 0.01 0.01 -0.04 1.41 1.39 1e0sA1 ASP 92 H -0.00 0.34 -0.46 -0.55 8.40 7.73 1e0sA1 ASP 92 HA 0.00 0.17 0.85 -0.75 4.63 4.90 1e0sA1 ASP 92 HB2 -0.00 0.01 -0.02 -0.04 2.71 2.66 1e0sA1 ASP 92 HB3 0.00 0.07 0.17 -0.04 2.70 2.90 1e0sA1 ARG 93 H 0.00 0.40 -0.02 -0.55 8.46 8.29 1e0sA1 ARG 93 HA 0.01 0.08 0.28 -0.75 4.34 3.95 1e0sA1 ARG 93 HB2 0.00 0.01 0.12 -0.04 1.90 1.99 1e0sA1 ARG 93 HB3 0.00 0.00 0.07 -0.04 1.80 1.83 1e0sA1 ARG 93 HG2 0.00 -0.02 0.03 -0.04 1.67 1.63 1e0sA1 ARG 93 HG3 0.00 0.10 -0.03 -0.04 1.67 1.71 1e0sA1 ARG 93 HD2 0.00 -0.00 0.04 -0.04 3.22 3.22 1e0sA1 ARG 93 HD3 0.00 -0.06 0.03 -0.04 3.22 3.15 1e0sA1 ASP 94 H 0.01 0.10 -0.20 -0.55 8.40 7.76 1e0sA1 ASP 94 HA 0.01 0.14 0.46 -0.75 4.63 4.49 1e0sA1 ASP 94 HB2 0.01 -0.02 0.03 -0.04 2.71 2.69 1e0sA1 ASP 94 HB3 0.01 0.04 0.05 -0.04 2.70 2.75 1e0sA1 ARG 95 H 0.02 0.34 -0.28 -0.55 8.46 7.98 1e0sA1 ARG 95 HA 0.03 0.18 0.96 -0.75 4.34 4.75 1e0sA1 ARG 95 HB2 0.02 0.07 0.07 -0.04 1.90 2.03 1e0sA1 ARG 95 HB3 0.03 -0.06 0.17 -0.04 1.80 1.90 1e0sA1 ARG 95 HG2 0.02 0.09 -0.08 -0.04 1.67 1.66 1e0sA1 ARG 95 HG3 0.02 -0.04 -0.14 -0.04 1.67 1.47 1e0sA1 ARG 95 HD2 0.03 -0.02 0.04 -0.04 3.22 3.23 1e0sA1 ARG 95 HD3 0.02 0.04 -0.01 -0.04 3.22 3.23 1e0sA1 ILE 96 H 0.02 0.36 -0.16 -0.55 8.25 7.91 1e0sA1 ILE 96 HA 0.04 0.03 0.49 -0.75 4.18 3.99 1e0sA1 ILE 96 HB 0.01 0.07 0.09 -0.04 1.89 2.03 1e0sA1 ILE 96 HG12 0.00 0.00 -0.06 -0.04 1.49 1.40 1e0sA1 ILE 96 HG13 0.01 0.05 -0.17 -0.04 1.21 1.06 1e0sA1 ILE 96 HG23 0.01 0.09 0.02 -0.04 0.93 1.00 1e0sA1 ILE 96 HD13 0.03 -0.01 -0.04 -0.04 0.88 0.82 1e0sA1 ASP 97 H 0.02 0.19 -0.18 -0.55 8.40 7.88 1e0sA1 ASP 97 HA 0.01 0.18 0.56 -0.75 4.63 4.63 1e0sA1 ASP 97 HB2 0.01 0.03 0.09 -0.04 2.71 2.80 1e0sA1 ASP 97 HB3 0.01 0.02 0.04 -0.04 2.70 2.73 1e0sA1 GLU 98 H 0.04 0.12 -0.27 -0.55 8.60 7.95 1e0sA1 GLU 98 HA 0.05 0.08 0.46 -0.75 4.29 4.13 1e0sA1 GLU 98 HB2 0.04 0.01 0.13 -0.04 2.09 2.23 1e0sA1 GLU 98 HB3 0.06 0.09 0.14 -0.04 1.99 2.24 1e0sA1 GLU 98 HG2 0.10 -0.06 -0.05 -0.04 2.34 2.28 1e0sA1 GLU 98 HG3 0.07 0.02 0.07 -0.04 2.34 2.45 1e0sA1 ALA 99 H 0.08 0.50 -0.11 -0.55 8.40 8.33 1e0sA1 ALA 99 HA 0.23 -0.06 0.43 -0.75 4.34 4.17 1e0sA1 ALA 99 HB3 0.19 0.03 0.12 -0.04 1.41 1.70 1e0sA1 ARG 100 H 0.04 0.51 -0.20 -0.55 8.46 8.26 1e0sA1 ARG 100 HA -0.02 0.04 0.41 -0.75 4.34 4.01 1e0sA1 ARG 100 HB2 0.00 0.10 0.16 -0.04 1.90 2.12 1e0sA1 ARG 100 HB3 0.01 0.06 0.20 -0.04 1.80 2.04 1e0sA1 ARG 100 HG2 0.03 -0.06 -0.31 -0.04 1.67 1.29 1e0sA1 ARG 100 HG3 0.06 0.13 -0.14 -0.04 1.67 1.68 1e0sA1 ARG 100 HD2 -0.12 -0.04 -0.14 -0.04 3.22 2.88 1e0sA1 ARG 100 HD3 -0.04 0.24 -0.03 -0.04 3.22 3.35 1e0sA1 GLN 101 H 0.04 0.48 -0.05 -0.55 8.47 8.40 1e0sA1 GLN 101 HA 0.06 0.04 0.44 -0.75 4.36 4.14 1e0sA1 GLN 101 HB2 0.06 0.06 0.17 -0.04 2.15 2.40 1e0sA1 GLN 101 HB3 0.05 -0.04 -0.00 -0.04 2.02 1.99 1e0sA1 GLN 101 HG2 0.01 -0.01 0.04 -0.04 2.40 2.39 1e0sA1 GLN 101 HG3 0.02 0.12 0.10 -0.04 2.39 2.59 1e0sA1 GLN 101 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.87 1e0sA1 GLN 101 HE22 0.00 0.02 -0.03 -0.04 7.69 7.64 1e0sA1 GLU 102 H 0.10 0.59 -0.13 -0.55 8.60 8.62 1e0sA1 GLU 102 HA 0.20 0.01 0.55 -0.75 4.29 4.30 1e0sA1 GLU 102 HB2 0.25 0.09 0.15 -0.04 2.09 2.54 1e0sA1 GLU 102 HB3 0.28 -0.08 0.04 -0.04 1.99 2.19 1e0sA1 GLU 102 HG2 0.17 0.17 0.07 -0.04 2.34 2.71 1e0sA1 GLU 102 HG3 0.21 -0.11 -0.01 -0.04 2.34 2.38 1e0sA1 LEU 103 H -0.18 0.60 -0.09 -0.55 8.37 8.15 1e0sA1 LEU 103 HA -0.47 -0.04 0.27 -0.75 4.35 3.35 1e0sA1 LEU 103 HB2 -1.20 -0.05 0.09 -0.04 1.64 0.44 1e0sA1 LEU 103 HB3 -0.44 0.21 0.19 -0.04 1.64 1.55 1e0sA1 LEU 103 HG -0.63 0.04 -0.27 -0.04 1.64 0.73 1e0sA1 LEU 103 HD13 -0.60 -0.03 -0.06 -0.04 0.93 0.21 1e0sA1 LEU 103 HD23 -0.49 0.01 -0.08 -0.04 0.89 0.30 1e0sA1 HIS 104 H -0.01 0.50 -0.13 -0.55 8.41 8.21 1e0sA1 HIS 104 HA -0.08 0.05 0.29 -0.75 4.63 4.13 1e0sA1 HIS 104 HB2 -0.05 0.04 0.09 -0.04 3.26 3.31 1e0sA1 HIS 104 HB3 -0.04 -0.03 -0.02 -0.04 3.20 3.07 1e0sA1 HIS 104 HD2 -0.12 0.22 0.02 -0.04 6.97 7.04 1e0sA1 HIS 104 HE1 -0.14 0.06 -0.07 -0.04 7.75 7.55 1e0sA1 ARG 105 H 0.09 0.47 -0.21 -0.55 8.46 8.26 1e0sA1 ARG 105 HA 0.10 -0.00 0.45 -0.75 4.34 4.13 1e0sA1 ARG 105 HB2 0.18 0.16 0.23 -0.04 1.90 2.43 1e0sA1 ARG 105 HB3 0.22 -0.07 -0.03 -0.04 1.80 1.87 1e0sA1 ARG 105 HG2 0.08 -0.05 0.03 -0.04 1.67 1.69 1e0sA1 ARG 105 HG3 0.08 0.02 0.05 -0.04 1.67 1.78 1e0sA1 ARG 105 HD2 0.15 -0.02 -0.03 -0.04 3.22 3.29 1e0sA1 ARG 105 HD3 0.06 -0.07 -0.02 -0.04 3.22 3.15 1e0sA1 ILE 106 H 0.08 0.45 -0.22 -0.55 8.25 8.01 1e0sA1 ILE 106 HA 0.21 -0.02 0.34 -0.75 4.18 3.96 1e0sA1 ILE 106 HB -0.05 0.13 0.15 -0.04 1.89 2.08 1e0sA1 ILE 106 HG12 0.29 -0.06 -0.04 -0.04 1.49 1.64 1e0sA1 ILE 106 HG13 0.26 0.11 0.03 -0.04 1.21 1.57 1e0sA1 ILE 106 HG23 -0.15 -0.01 -0.17 -0.04 0.93 0.56 1e0sA1 ILE 106 HD13 0.03 -0.04 -0.12 -0.04 0.88 0.71 1e0sA1 ILE 107 H -0.10 0.52 0.02 -0.55 8.25 8.14 1e0sA1 ILE 107 HA -0.09 0.09 0.31 -0.75 4.18 3.74 1e0sA1 ILE 107 HB -0.07 0.07 0.03 -0.04 1.89 1.88 1e0sA1 ILE 107 HG12 -0.20 0.13 0.04 -0.04 1.49 1.41 1e0sA1 ILE 107 HG13 -0.07 0.03 -0.26 -0.04 1.21 0.87 1e0sA1 ILE 107 HG23 -0.14 -0.00 -0.04 -0.04 0.93 0.70 1e0sA1 ILE 107 HD13 -0.31 -0.03 -0.12 -0.04 0.88 0.38 1e0sA1 ASN 108 H 0.02 0.33 -0.48 -0.55 8.53 7.85 1e0sA1 ASN 108 HA 0.03 0.14 0.74 -0.75 4.76 4.91 1e0sA1 ASN 108 HB2 0.06 0.12 0.06 -0.04 2.88 3.08 1e0sA1 ASN 108 HB3 0.05 -0.13 0.05 -0.04 2.79 2.72 1e0sA1 ASN 108 HD21 0.09 -0.08 -0.05 -0.04 7.03 6.95 1e0sA1 ASN 108 HD22 0.07 -0.04 -0.11 -0.04 7.74 7.62 1e0sA1 ASP 109 H 0.06 0.38 -0.23 -0.55 8.40 8.06 1e0sA1 ASP 109 HA 0.11 -0.04 0.54 -0.75 4.63 4.49 1e0sA1 ASP 109 HB2 0.26 0.12 0.16 -0.04 2.71 3.20 1e0sA1 ASP 109 HB3 0.08 0.08 0.07 -0.04 2.70 2.90 1e0sA1 ARG 110 H 0.09 0.11 0.19 -0.55 8.46 8.30 1e0sA1 ARG 110 HA 0.05 0.14 0.42 -0.75 4.34 4.20 1e0sA1 ARG 110 HB2 0.09 -0.08 0.16 -0.04 1.90 2.02 1e0sA1 ARG 110 HB3 0.06 0.03 -0.05 -0.04 1.80 1.80 1e0sA1 ARG 110 HG2 0.04 0.04 0.09 -0.04 1.67 1.81 1e0sA1 ARG 110 HG3 0.06 0.02 0.13 -0.04 1.67 1.83 1e0sA1 ARG 110 HD2 0.04 0.00 0.02 -0.04 3.22 3.24 1e0sA1 ARG 110 HD3 0.04 0.00 0.03 -0.04 3.22 3.25 1e0sA1 GLU 111 H 0.14 0.05 -0.26 -0.55 8.60 8.00 1e0sA1 GLU 111 HA 0.08 0.11 0.47 -0.75 4.29 4.20 1e0sA1 GLU 111 HB2 0.17 -0.06 0.04 -0.04 2.09 2.20 1e0sA1 GLU 111 HB3 0.29 0.04 -0.10 -0.04 1.99 2.18 1e0sA1 GLU 111 HG2 0.19 -0.05 -0.11 -0.04 2.34 2.32 1e0sA1 GLU 111 HG3 0.13 0.06 -0.02 -0.04 2.34 2.47 1e0sA1 MET 112 H 0.03 0.50 -0.50 -0.55 8.47 7.95 1e0sA1 MET 112 HA -0.03 0.21 0.89 -0.75 4.52 4.84 1e0sA1 MET 112 HB2 -0.11 0.17 0.03 -0.04 2.15 2.20 1e0sA1 MET 112 HB3 -0.13 -0.04 0.10 -0.04 2.03 1.91 1e0sA1 MET 112 HG2 -0.48 -0.19 -0.24 -0.04 2.63 1.68 1e0sA1 MET 112 HG3 -0.71 0.04 -0.09 -0.04 2.56 1.76 1e0sA1 MET 112 HE3 -0.16 -0.03 -0.11 -0.04 2.10 1.76 1e0sA1 ARG 113 H 0.03 0.17 -0.22 -0.55 8.46 7.88 1e0sA1 ARG 113 HA 0.02 0.17 0.26 -0.75 4.34 4.04 1e0sA1 ARG 113 HB2 0.03 -0.02 0.10 -0.04 1.90 1.97 1e0sA1 ARG 113 HB3 0.03 -0.03 0.02 -0.04 1.80 1.78 1e0sA1 ARG 113 HG2 0.03 -0.00 0.03 -0.04 1.67 1.69 1e0sA1 ARG 113 HG3 0.03 0.09 0.04 -0.04 1.67 1.79 1e0sA1 ARG 113 HD2 0.03 -0.05 0.04 -0.04 3.22 3.19 1e0sA1 ARG 113 HD3 0.03 -0.06 0.04 -0.04 3.22 3.18 1e0sA1 ASP 114 H 0.02 0.04 -0.34 -0.55 8.40 7.58 1e0sA1 ASP 114 HA 0.03 0.29 1.04 -0.75 4.63 5.24 1e0sA1 ASP 114 HB2 0.02 -0.01 0.16 -0.04 2.71 2.84 1e0sA1 ASP 114 HB3 0.02 -0.04 -0.04 -0.04 2.70 2.60 1e0sA1 ALA 115 H 0.02 0.26 -0.18 -0.55 8.40 7.95 1e0sA1 ALA 115 HA 0.04 0.18 0.62 -0.75 4.34 4.43 1e0sA1 ALA 115 HB3 0.01 -0.00 -0.10 -0.04 1.41 1.28 1e0sA1 ILE 116 H 0.07 0.31 0.32 -0.55 8.25 8.40 1e0sA1 ILE 116 HA 0.17 0.19 0.79 -0.75 4.18 4.58 1e0sA1 ILE 116 HB 0.30 -0.01 0.04 -0.04 1.89 2.18 1e0sA1 ILE 116 HG12 0.06 0.19 0.25 -0.04 1.49 1.95 1e0sA1 ILE 116 HG13 0.16 -0.16 -0.10 -0.04 1.21 1.06 1e0sA1 ILE 116 HG23 0.03 0.03 0.10 -0.04 0.93 1.04 1e0sA1 ILE 116 HD13 -0.27 0.03 -0.21 -0.04 0.88 0.39 1e0sA1 ILE 117 H 0.34 0.47 0.29 -0.55 8.25 8.80 1e0sA1 ILE 117 HA 0.13 0.29 1.06 -0.75 4.18 4.91 1e0sA1 ILE 117 HB 0.16 -0.08 0.13 -0.04 1.89 2.05 1e0sA1 ILE 117 HG12 -0.01 -0.02 -0.18 -0.04 1.49 1.23 1e0sA1 ILE 117 HG13 0.09 0.10 -0.38 -0.04 1.21 0.98 1e0sA1 ILE 117 HG23 -0.03 -0.03 -0.23 -0.04 0.93 0.60 1e0sA1 ILE 117 HD13 -0.05 -0.00 -0.11 -0.04 0.88 0.68 1e0sA1 LEU 118 H 0.15 0.68 0.32 -0.55 8.37 8.97 1e0sA1 LEU 118 HA -0.17 0.17 0.92 -0.75 4.35 4.51 1e0sA1 LEU 118 HB2 0.28 0.04 0.02 -0.04 1.64 1.94 1e0sA1 LEU 118 HB3 0.01 -0.01 0.18 -0.04 1.64 1.77 1e0sA1 LEU 118 HG -0.56 -0.11 -0.39 -0.04 1.64 0.54 1e0sA1 LEU 118 HD13 -0.15 0.03 -0.00 -0.04 0.93 0.76 1e0sA1 LEU 118 HD23 -0.32 -0.01 -0.19 -0.04 0.89 0.33 1e0sA1 ILE 119 H -0.13 0.69 0.33 -0.55 8.25 8.59 1e0sA1 ILE 119 HA 0.02 0.31 1.05 -0.75 4.18 4.80 1e0sA1 ILE 119 HB -0.07 -0.14 0.12 -0.04 1.89 1.75 1e0sA1 ILE 119 HG12 -0.05 0.06 -0.15 -0.04 1.49 1.31 1e0sA1 ILE 119 HG13 -0.10 -0.04 -0.13 -0.04 1.21 0.89 1e0sA1 ILE 119 HG23 0.04 -0.02 -0.29 -0.04 0.93 0.62 1e0sA1 ILE 119 HD13 -0.03 0.02 -0.17 -0.04 0.88 0.65 1e0sA1 PHE 120 H 0.08 0.42 0.09 -0.55 8.34 8.38 1e0sA1 PHE 120 HA -0.02 0.30 0.95 -0.75 4.62 5.09 1e0sA1 PHE 120 HB2 -0.05 -0.06 0.10 -0.04 3.15 3.11 1e0sA1 PHE 120 HB3 -0.04 -0.09 -0.05 -0.04 3.06 2.83 1e0sA1 PHE 120 HD2 -0.02 0.07 -0.11 -0.04 7.28 7.19 1e0sA1 PHE 120 HE2 0.02 0.09 -0.10 -0.04 7.38 7.35 1e0sA1 PHE 120 HZ 0.00 0.09 -0.02 -0.04 7.32 7.35 1e0sA1 ALA 121 H 0.08 0.60 -0.06 -0.55 8.40 8.47 1e0sA1 ALA 121 HA 0.03 0.08 0.66 -0.75 4.34 4.35 1e0sA1 ALA 121 HB3 -0.02 -0.01 -0.02 -0.04 1.41 1.33 1e0sA1 ASN 122 H 0.02 0.68 0.29 -0.55 8.53 8.97 1e0sA1 ASN 122 HA -0.02 0.08 0.48 -0.75 4.76 4.54 1e0sA1 ASN 122 HB2 -0.03 0.01 -0.03 -0.04 2.88 2.80 1e0sA1 ASN 122 HB3 -0.04 0.19 0.09 -0.04 2.79 2.99 1e0sA1 ASN 122 HD21 -0.10 -0.18 0.09 -0.04 7.03 6.80 1e0sA1 ASN 122 HD22 -0.08 0.65 0.23 -0.04 7.74 8.50 1e0sA1 LYS 123 H -0.04 0.04 0.27 -0.55 8.42 8.14 1e0sA1 LYS 123 HA -0.03 -0.08 0.45 -0.75 4.32 3.91 1e0sA1 LYS 123 HB2 -0.02 0.01 0.30 -0.04 1.87 2.11 1e0sA1 LYS 123 HB3 -0.02 0.01 0.23 -0.04 1.79 1.97 1e0sA1 LYS 123 HG2 -0.04 -0.07 0.04 -0.04 1.46 1.35 1e0sA1 LYS 123 HG3 -0.03 0.06 -0.24 -0.04 1.46 1.21 1e0sA1 LYS 123 HD2 -0.02 -0.06 0.01 -0.04 1.69 1.58 1e0sA1 LYS 123 HD3 -0.02 0.01 0.02 -0.04 1.68 1.64 1e0sA1 LYS 123 HE2 -0.04 -0.09 -0.07 -0.04 2.99 2.75 1e0sA1 LYS 123 HE3 -0.04 0.08 -0.03 -0.04 2.99 2.96 1e0sA1 GLN 124 H -0.01 0.44 0.14 -0.55 8.47 8.50 1e0sA1 GLN 124 HA -0.00 0.15 0.29 -0.75 4.36 4.04 1e0sA1 GLN 124 HB2 -0.01 -0.07 -0.02 -0.04 2.15 2.01 1e0sA1 GLN 124 HB3 -0.00 0.03 0.01 -0.04 2.02 2.01 1e0sA1 GLN 124 HG2 -0.00 0.18 0.15 -0.04 2.40 2.69 1e0sA1 GLN 124 HG3 0.00 -0.10 0.03 -0.04 2.39 2.28 1e0sA1 GLN 124 HE21 -0.01 0.39 0.06 -0.04 6.97 7.37 1e0sA1 GLN 124 HE22 -0.00 0.02 -0.18 -0.04 7.69 7.49 1e0sA1 ASP 125 H -0.01 -0.11 -0.38 -0.55 8.40 7.35 1e0sA1 ASP 125 HA -0.00 0.15 0.47 -0.75 4.63 4.49 1e0sA1 ASP 125 HB2 -0.01 0.06 0.06 -0.04 2.71 2.79 1e0sA1 ASP 125 HB3 -0.01 -0.05 0.04 -0.04 2.70 2.64 1e0sA1 LEU 126 H -0.01 0.39 -0.25 -0.55 8.37 7.96 1e0sA1 LEU 126 HA -0.01 0.14 0.60 -0.75 4.35 4.33 1e0sA1 LEU 126 HB2 -0.01 0.07 0.11 -0.04 1.64 1.78 1e0sA1 LEU 126 HB3 -0.01 0.09 0.03 -0.04 1.64 1.71 1e0sA1 LEU 126 HG -0.01 -0.16 0.01 -0.04 1.64 1.44 1e0sA1 LEU 126 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 1e0sA1 LEU 126 HD23 -0.01 0.02 -0.03 -0.04 0.89 0.83 1e0sA1 PRO 127 HA -0.00 -0.02 0.38 -0.51 4.44 4.29 1e0sA1 PRO 127 HB2 -0.00 0.02 0.11 -0.04 2.28 2.37 1e0sA1 PRO 127 HB3 -0.00 0.03 0.09 -0.04 2.02 2.09 1e0sA1 PRO 127 HG2 -0.00 0.02 0.10 -0.04 2.03 2.11 1e0sA1 PRO 127 HG3 -0.00 0.06 0.12 -0.04 2.03 2.17 1e0sA1 PRO 127 HD2 -0.00 0.07 0.18 -0.04 3.68 3.89 1e0sA1 PRO 127 HD3 -0.00 0.15 0.25 -0.04 3.65 4.01 1e0sA1 ASP 128 H 0.00 0.11 0.19 -0.55 8.40 8.15 1e0sA1 ASP 128 HA 0.00 0.03 0.31 -0.75 4.63 4.22 1e0sA1 ASP 128 HB2 0.00 -0.07 -0.14 -0.04 2.71 2.46 1e0sA1 ASP 128 HB3 0.00 0.13 0.02 -0.04 2.70 2.81 1e0sA1 ALA 129 H -0.00 0.37 -0.19 -0.55 8.40 8.03 1e0sA1 ALA 129 HA -0.00 0.08 0.28 -0.75 4.34 3.94 1e0sA1 ALA 129 HB3 -0.00 -0.00 -0.10 -0.04 1.41 1.26 1e0sA1 MET 130 H 0.00 0.46 0.16 -0.55 8.47 8.55 1e0sA1 MET 130 HA 0.00 0.00 0.59 -0.75 4.52 4.36 1e0sA1 MET 130 HB2 -0.00 -0.04 0.11 -0.04 2.15 2.17 1e0sA1 MET 130 HB3 0.00 -0.07 -0.00 -0.04 2.03 1.92 1e0sA1 MET 130 HG2 0.00 -0.00 0.05 -0.04 2.63 2.64 1e0sA1 MET 130 HG3 0.00 0.19 0.14 -0.04 2.56 2.85 1e0sA1 MET 130 HE3 0.01 0.04 -0.05 -0.04 2.10 2.05 1e0sA1 LYS 131 H 0.01 0.07 0.17 -0.55 8.42 8.11 1e0sA1 LYS 131 HA 0.00 0.23 0.54 -0.75 4.32 4.33 1e0sA1 LYS 131 HB2 0.04 -0.13 0.12 -0.04 1.87 1.85 1e0sA1 LYS 131 HB3 0.04 -0.01 0.10 -0.04 1.79 1.88 1e0sA1 LYS 131 HG2 0.01 0.10 0.06 -0.04 1.46 1.59 1e0sA1 LYS 131 HG3 0.03 0.00 0.05 -0.04 1.46 1.50 1e0sA1 LYS 131 HD2 0.02 -0.03 0.05 -0.04 1.69 1.69 1e0sA1 LYS 131 HD3 0.01 0.05 0.00 -0.04 1.68 1.70 1e0sA1 LYS 131 HE2 0.01 0.11 -0.02 -0.04 2.99 3.05 1e0sA1 LYS 131 HE3 0.01 -0.03 0.01 -0.04 2.99 2.95 1e0sA1 PRO 132 HA -0.09 0.06 0.31 -0.51 4.44 4.21 1e0sA1 PRO 132 HB2 -0.25 0.03 0.11 -0.04 2.28 2.13 1e0sA1 PRO 132 HB3 -0.21 0.13 0.05 -0.04 2.02 1.95 1e0sA1 PRO 132 HG2 -0.06 0.09 0.13 -0.04 2.03 2.15 1e0sA1 PRO 132 HG3 -0.06 0.04 0.10 -0.04 2.03 2.07 1e0sA1 PRO 132 HD2 0.01 0.10 0.21 -0.04 3.68 3.96 1e0sA1 PRO 132 HD3 -0.01 0.20 0.24 -0.04 3.65 4.04 1e0sA1 HIS 133 H 0.04 0.12 -0.23 -0.55 8.41 7.79 1e0sA1 HIS 133 HA 0.01 0.12 0.25 -0.75 4.63 4.25 1e0sA1 HIS 133 HB2 -0.00 -0.02 0.08 -0.04 3.26 3.28 1e0sA1 HIS 133 HB3 0.01 0.06 0.02 -0.04 3.20 3.24 1e0sA1 HIS 133 HD2 0.03 0.02 0.02 -0.04 6.97 6.99 1e0sA1 HIS 133 HE1 -0.02 0.04 0.01 -0.04 7.75 7.74 1e0sA1 GLU 134 H 0.05 0.13 -0.15 -0.55 8.60 8.09 1e0sA1 GLU 134 HA 0.03 0.13 0.72 -0.75 4.29 4.42 1e0sA1 GLU 134 HB2 0.01 0.02 0.09 -0.04 2.09 2.17 1e0sA1 GLU 134 HB3 0.02 0.02 0.09 -0.04 1.99 2.09 1e0sA1 GLU 134 HG2 0.02 -0.01 0.17 -0.04 2.34 2.48 1e0sA1 GLU 134 HG3 0.01 0.05 -0.00 -0.04 2.34 2.35 1e0sA1 ILE 135 H -0.02 0.52 -0.19 -0.55 8.25 8.00 1e0sA1 ILE 135 HA -0.03 -0.00 0.41 -0.75 4.18 3.81 1e0sA1 ILE 135 HB -0.06 0.16 0.06 -0.04 1.89 2.01 1e0sA1 ILE 135 HG12 -0.02 0.08 -0.25 -0.04 1.49 1.26 1e0sA1 ILE 135 HG13 -0.02 -0.02 -0.21 -0.04 1.21 0.93 1e0sA1 ILE 135 HG23 -0.05 -0.01 -0.21 -0.04 0.93 0.62 1e0sA1 ILE 135 HD13 -0.00 -0.01 -0.10 -0.04 0.88 0.72 1e0sA1 GLN 136 H -0.06 0.55 -0.14 -0.55 8.47 8.28 1e0sA1 GLN 136 HA -0.19 0.03 0.34 -0.75 4.36 3.78 1e0sA1 GLN 136 HB2 0.03 0.19 0.09 -0.04 2.15 2.42 1e0sA1 GLN 136 HB3 0.02 -0.04 -0.06 -0.04 2.02 1.90 1e0sA1 GLN 136 HG2 0.15 -0.02 -0.01 -0.04 2.40 2.48 1e0sA1 GLN 136 HG3 -0.07 0.16 0.03 -0.04 2.39 2.47 1e0sA1 GLN 136 HE21 -0.17 0.02 -0.02 -0.04 6.97 6.76 1e0sA1 GLN 136 HE22 -0.23 -0.03 -0.05 -0.04 7.69 7.34 1e0sA1 GLU 137 H -0.02 0.30 -0.37 -0.55 8.60 7.96 1e0sA1 GLU 137 HA -0.04 0.01 0.52 -0.75 4.29 4.02 1e0sA1 GLU 137 HB2 0.01 0.04 0.11 -0.04 2.09 2.21 1e0sA1 GLU 137 HB3 -0.00 0.10 0.16 -0.04 1.99 2.21 1e0sA1 GLU 137 HG2 -0.02 -0.00 -0.06 -0.04 2.34 2.22 1e0sA1 GLU 137 HG3 -0.00 -0.01 0.03 -0.04 2.34 2.31 1e0sA1 LYS 138 H -0.03 0.63 0.08 -0.55 8.42 8.54 1e0sA1 LYS 138 HA -0.03 0.05 0.37 -0.75 4.32 3.96 1e0sA1 LYS 138 HB2 -0.02 0.06 0.11 -0.04 1.87 1.98 1e0sA1 LYS 138 HB3 -0.01 -0.04 -0.04 -0.04 1.79 1.65 1e0sA1 LYS 138 HG2 -0.01 -0.04 0.01 -0.04 1.46 1.39 1e0sA1 LYS 138 HG3 -0.01 -0.01 0.00 -0.04 1.46 1.40 1e0sA1 LYS 138 HD2 -0.00 0.05 -0.07 -0.04 1.69 1.62 1e0sA1 LYS 138 HD3 -0.00 -0.04 -0.04 -0.04 1.68 1.56 1e0sA1 LYS 138 HE2 -0.00 0.00 -0.00 -0.04 2.99 2.94 1e0sA1 LYS 138 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.95 1e0sA1 LEU 139 H -0.08 0.56 -0.25 -0.55 8.37 8.05 1e0sA1 LEU 139 HA -0.04 0.08 0.55 -0.75 4.35 4.20 1e0sA1 LEU 139 HB2 -0.16 0.07 -0.00 -0.04 1.64 1.51 1e0sA1 LEU 139 HB3 -0.16 0.00 0.07 -0.04 1.64 1.51 1e0sA1 LEU 139 HG -0.04 -0.02 -0.06 -0.04 1.64 1.47 1e0sA1 LEU 139 HD13 -0.07 -0.01 -0.13 -0.04 0.93 0.67 1e0sA1 LEU 139 HD23 -0.01 0.00 -0.15 -0.04 0.89 0.70 1e0sA1 GLY 140 H -0.08 0.36 -0.63 -0.55 8.43 7.54 1e0sA1 GLY 140 HA2 -0.09 0.03 0.28 -0.51 4.01 3.72 1e0sA1 GLY 140 HA3 -0.08 0.07 0.37 -0.51 4.01 3.87 1e0sA1 LEU 141 H -0.28 0.40 -0.08 -0.55 8.37 7.87 1e0sA1 LEU 141 HA -0.55 0.14 0.37 -0.75 4.35 3.56 1e0sA1 LEU 141 HB2 -0.92 0.01 0.09 -0.04 1.64 0.78 1e0sA1 LEU 141 HB3 -2.25 0.02 -0.02 -0.04 1.64 -0.65 1e0sA1 LEU 141 HG -0.39 -0.04 -0.15 -0.04 1.64 1.01 1e0sA1 LEU 141 HD13 -0.44 -0.03 -0.13 -0.04 0.93 0.28 1e0sA1 LEU 141 HD23 -0.53 0.02 -0.15 -0.04 0.89 0.19 1e0sA1 THR 142 H -0.19 0.21 -0.07 -0.55 8.28 7.67 1e0sA1 THR 142 HA 0.19 0.08 0.35 -0.75 4.39 4.26 1e0sA1 THR 142 HB -0.02 -0.02 -0.02 -0.04 4.32 4.22 1e0sA1 THR 142 HG23 0.06 0.00 -0.12 -0.04 1.22 1.12 1e0sA1 ARG 143 H -0.06 0.16 -0.57 -0.55 8.46 7.44 1e0sA1 ARG 143 HA 0.03 0.11 0.58 -0.75 4.34 4.30 1e0sA1 ARG 143 HB2 -0.01 -0.03 0.08 -0.04 1.90 1.89 1e0sA1 ARG 143 HB3 -0.03 -0.09 -0.02 -0.04 1.80 1.62 1e0sA1 ARG 143 HG2 -0.04 0.39 -0.07 -0.04 1.67 1.90 1e0sA1 ARG 143 HG3 -0.03 -0.05 -0.16 -0.04 1.67 1.39 1e0sA1 ARG 143 HD2 -0.08 -0.06 -0.01 -0.04 3.22 3.03 1e0sA1 ARG 143 HD3 -0.09 -0.08 0.02 -0.04 3.22 3.02 1e0sA1 ILE 144 H -0.04 0.53 -0.29 -0.55 8.25 7.89 1e0sA1 ILE 144 HA 0.05 0.02 0.81 -0.75 4.18 4.30 1e0sA1 ILE 144 HB -0.18 0.16 0.25 -0.04 1.89 2.08 1e0sA1 ILE 144 HG12 0.03 -0.02 -0.02 -0.04 1.49 1.44 1e0sA1 ILE 144 HG13 -0.03 0.11 0.02 -0.04 1.21 1.26 1e0sA1 ILE 144 HG23 0.09 -0.02 -0.08 -0.04 0.93 0.89 1e0sA1 ILE 144 HD13 -0.27 -0.02 -0.07 -0.04 0.88 0.48 1e0sA1 ARG 145 H 0.08 0.21 0.12 -0.55 8.46 8.32 1e0sA1 ARG 145 HA 0.16 0.22 0.74 -0.75 4.34 4.70 1e0sA1 ARG 145 HB2 0.06 -0.01 0.02 -0.04 1.90 1.93 1e0sA1 ARG 145 HB3 0.07 -0.02 0.11 -0.04 1.80 1.92 1e0sA1 ARG 145 HG2 0.08 -0.00 -0.06 -0.04 1.67 1.65 1e0sA1 ARG 145 HG3 0.08 0.05 -0.27 -0.04 1.67 1.49 1e0sA1 ARG 145 HD2 0.04 -0.01 0.02 -0.04 3.22 3.23 1e0sA1 ARG 145 HD3 0.04 -0.05 0.00 -0.04 3.22 3.17 1e0sA1 ASP 146 H 0.10 0.05 -0.06 -0.55 8.40 7.95 1e0sA1 ASP 146 HA 0.06 0.13 0.48 -0.75 4.63 4.55 1e0sA1 ASP 146 HB2 0.05 0.01 0.12 -0.04 2.71 2.84 1e0sA1 ASP 146 HB3 0.05 -0.09 0.08 -0.04 2.70 2.70 1e0sA1 ARG 147 H 0.17 0.17 -0.22 -0.55 8.46 8.02 1e0sA1 ARG 147 HA 0.09 0.12 0.53 -0.75 4.34 4.33 1e0sA1 ARG 147 HB2 0.09 0.03 0.13 -0.04 1.90 2.11 1e0sA1 ARG 147 HB3 0.09 0.00 -0.36 -0.04 1.80 1.49 1e0sA1 ARG 147 HG2 0.22 -0.04 -0.38 -0.04 1.67 1.44 1e0sA1 ARG 147 HG3 0.12 0.26 -0.03 -0.04 1.67 1.98 1e0sA1 ARG 147 HD2 0.11 -0.17 -0.13 -0.04 3.22 2.98 1e0sA1 ARG 147 HD3 0.06 -0.02 -0.10 -0.04 3.22 3.12 1e0sA1 ASN 148 H 0.12 0.18 0.13 -0.55 8.53 8.42 1e0sA1 ASN 148 HA 0.03 0.09 0.72 -0.75 4.76 4.85 1e0sA1 ASN 148 HB2 0.07 0.01 0.11 -0.04 2.88 3.03 1e0sA1 ASN 148 HB3 0.15 0.01 0.13 -0.04 2.79 3.05 1e0sA1 ASN 148 HD21 0.13 -0.03 -0.04 -0.04 7.03 7.06 1e0sA1 ASN 148 HD22 -0.03 0.09 0.00 -0.04 7.74 7.76 1e0sA1 TRP 149 H -0.30 0.25 0.26 -0.55 7.97 7.63 1e0sA1 TRP 149 HA 0.11 0.22 0.88 -0.75 4.62 5.08 1e0sA1 TRP 149 HB2 -0.07 -0.05 0.06 -0.04 3.23 3.12 1e0sA1 TRP 149 HB3 0.01 0.06 -0.19 -0.04 3.23 3.06 1e0sA1 TRP 149 HD1 0.02 0.15 -0.11 -0.04 7.22 7.24 1e0sA1 TRP 149 HE1 0.01 0.30 0.11 -0.04 10.20 10.58 1e0sA1 TRP 149 HE3 -0.16 -0.04 -0.40 -0.04 7.59 6.95 1e0sA1 TRP 149 HZ2 -0.00 0.07 -0.13 -0.04 7.44 7.33 1e0sA1 TRP 149 HZ3 -0.15 -0.11 -0.08 -0.04 7.13 6.74 1e0sA1 TRP 149 HH2 -0.04 -0.07 -0.09 -0.04 7.19 6.95 1e0sA1 TYR 150 H -0.14 0.55 0.36 -0.55 8.29 8.51 1e0sA1 TYR 150 HA -0.39 0.07 0.69 -0.75 4.56 4.17 1e0sA1 TYR 150 HB2 -1.69 0.12 -0.22 -0.04 3.06 1.23 1e0sA1 TYR 150 HB3 -2.27 -0.02 -0.01 -0.04 2.98 0.64 1e0sA1 TYR 150 HD2 -0.54 0.00 -0.09 -0.04 7.15 6.49 1e0sA1 TYR 150 HE2 -0.12 -0.04 -0.07 -0.04 6.85 6.57 1e0sA1 VAL 151 H -0.55 0.20 0.14 -0.55 8.24 7.49 1e0sA1 VAL 151 HA -0.22 0.18 1.02 -0.75 4.13 4.35 1e0sA1 VAL 151 HB -0.25 -0.02 0.14 -0.04 2.12 1.95 1e0sA1 VAL 151 HG13 -0.13 -0.01 -0.15 -0.04 0.97 0.64 1e0sA1 VAL 151 HG23 0.00 0.01 -0.14 -0.04 0.95 0.78 1e0sA1 GLN 152 H -0.18 0.74 0.31 -0.55 8.47 8.78 1e0sA1 GLN 152 HA -0.16 0.17 0.84 -0.75 4.36 4.46 1e0sA1 GLN 152 HB2 0.08 0.01 -0.01 -0.04 2.15 2.18 1e0sA1 GLN 152 HB3 -0.04 0.03 0.20 -0.04 2.02 2.17 1e0sA1 GLN 152 HG2 0.29 -0.02 0.04 -0.04 2.40 2.67 1e0sA1 GLN 152 HG3 0.24 0.07 -0.27 -0.04 2.39 2.40 1e0sA1 GLN 152 HE21 0.11 -0.08 0.06 -0.04 6.97 7.01 1e0sA1 GLN 152 HE22 0.10 0.39 0.10 -0.04 7.69 8.24 1e0sA1 PRO 153 HA 0.01 0.17 0.65 -0.51 4.44 4.76 1e0sA1 PRO 153 HB2 0.01 -0.00 0.01 -0.04 2.28 2.25 1e0sA1 PRO 153 HB3 -0.02 -0.00 0.16 -0.04 2.02 2.12 1e0sA1 PRO 153 HG2 0.02 -0.02 0.11 -0.04 2.03 2.10 1e0sA1 PRO 153 HG3 -0.01 0.04 0.11 -0.04 2.03 2.13 1e0sA1 PRO 153 HD2 -0.04 0.10 0.32 -0.04 3.68 4.02 1e0sA1 PRO 153 HD3 -0.12 0.17 0.21 -0.04 3.65 3.87 1e0sA1 SER 154 H 0.02 0.63 0.30 -0.55 8.46 8.87 1e0sA1 SER 154 HA 0.00 0.21 0.53 -0.75 4.49 4.47 1e0sA1 SER 154 HB2 -0.18 -0.01 -0.05 -0.04 3.95 3.67 1e0sA1 SER 154 HB3 0.06 0.14 -0.28 -0.04 3.93 3.81 1e0sA1 CYS 155 H -0.05 0.68 0.05 -0.55 8.50 8.63 1e0sA1 CYS 155 HA -0.05 -0.06 0.75 -0.75 4.58 4.47 1e0sA1 CYS 155 HB2 -0.02 0.01 0.20 -0.04 2.97 3.12 1e0sA1 CYS 155 HB3 -0.03 -0.02 0.14 -0.04 2.97 3.02 1e0sA1 ALA 156 H -0.10 0.14 0.07 -0.55 8.40 7.96 1e0sA1 ALA 156 HA -0.17 0.14 0.24 -0.75 4.34 3.79 1e0sA1 ALA 156 HB3 -0.16 0.03 0.00 -0.04 1.41 1.24 1e0sA1 THR 157 H -0.06 -0.01 -0.17 -0.55 8.28 7.49 1e0sA1 THR 157 HA -0.03 0.15 0.36 -0.75 4.39 4.12 1e0sA1 THR 157 HB -0.02 0.10 -0.00 -0.04 4.32 4.36 1e0sA1 THR 157 HG23 -0.03 -0.00 0.01 -0.04 1.22 1.17 1e0sA1 SER 158 H -0.03 0.06 -0.26 -0.55 8.46 7.68 1e0sA1 SER 158 HA -0.01 0.28 0.89 -0.75 4.49 4.90 1e0sA1 SER 158 HB2 -0.00 0.04 0.13 -0.04 3.95 4.08 1e0sA1 SER 158 HB3 -0.01 0.03 0.01 -0.04 3.93 3.91 1e0sA1 GLY 159 H -0.05 0.19 -0.22 -0.55 8.43 7.81 1e0sA1 GLY 159 HA2 -0.08 0.03 0.28 -0.51 4.01 3.73 1e0sA1 GLY 159 HA3 -0.00 0.16 0.49 -0.51 4.01 4.15 1e0sA1 ASP 160 H -0.02 0.14 -0.13 -0.55 8.40 7.84 1e0sA1 ASP 160 HA 0.03 0.10 0.44 -0.75 4.63 4.45 1e0sA1 ASP 160 HB2 -0.01 -0.17 0.09 -0.04 2.71 2.58 1e0sA1 ASP 160 HB3 0.02 0.07 -0.01 -0.04 2.70 2.74 1e0sA1 GLY 161 H 0.06 0.17 0.19 -0.55 8.43 8.31 1e0sA1 GLY 161 HA2 0.10 0.02 0.36 -0.51 4.01 3.99 1e0sA1 GLY 161 HA3 0.08 0.38 0.50 -0.51 4.01 4.46 1e0sA1 LEU 162 H -0.04 0.33 -0.48 -0.55 8.37 7.63 1e0sA1 LEU 162 HA 0.01 0.10 0.27 -0.75 4.35 3.97 1e0sA1 LEU 162 HB2 -0.40 0.04 0.04 -0.04 1.64 1.28 1e0sA1 LEU 162 HB3 -0.32 0.05 -0.06 -0.04 1.64 1.27 1e0sA1 LEU 162 HG -0.21 0.04 -0.29 -0.04 1.64 1.13 1e0sA1 LEU 162 HD13 -0.25 0.03 -0.00 -0.04 0.93 0.66 1e0sA1 LEU 162 HD23 -0.63 -0.03 -0.17 -0.04 0.89 0.02 1e0sA1 TYR 163 H -0.03 0.17 -0.00 -0.55 8.29 7.87 1e0sA1 TYR 163 HA 0.01 0.13 0.44 -0.75 4.56 4.39 1e0sA1 TYR 163 HB2 0.01 -0.03 0.06 -0.04 3.06 3.06 1e0sA1 TYR 163 HB3 -0.01 0.08 0.00 -0.04 2.98 3.00 1e0sA1 TYR 163 HD2 -0.04 0.01 -0.01 -0.04 7.15 7.07 1e0sA1 TYR 163 HE2 -0.04 0.05 -0.03 -0.04 6.85 6.78 1e0sA1 GLU 164 H 0.17 -0.00 -0.40 -0.55 8.60 7.82 1e0sA1 GLU 164 HA 0.12 0.10 0.30 -0.75 4.29 4.06 1e0sA1 GLU 164 HB2 0.16 0.07 0.07 -0.04 2.09 2.34 1e0sA1 GLU 164 HB3 0.15 0.06 -0.01 -0.04 1.99 2.16 1e0sA1 GLU 164 HG2 0.10 0.05 0.02 -0.04 2.34 2.47 1e0sA1 GLU 164 HG3 0.10 0.06 -0.01 -0.04 2.34 2.45 1e0sA1 GLY 165 H 0.24 0.45 -0.19 -0.55 8.43 8.40 1e0sA1 GLY 165 HA2 0.17 0.03 0.37 -0.51 4.01 4.07 1e0sA1 GLY 165 HA3 0.11 0.08 0.28 -0.51 4.01 3.97 1e0sA1 LEU 166 H 0.17 0.50 -0.15 -0.55 8.37 8.35 1e0sA1 LEU 166 HA 0.12 0.03 0.34 -0.75 4.35 4.09 1e0sA1 LEU 166 HB2 0.01 0.04 0.05 -0.04 1.64 1.70 1e0sA1 LEU 166 HB3 -0.09 0.01 -0.02 -0.04 1.64 1.50 1e0sA1 LEU 166 HG 0.22 0.10 -0.01 -0.04 1.64 1.91 1e0sA1 LEU 166 HD13 -0.01 -0.02 -0.11 -0.04 0.93 0.75 1e0sA1 LEU 166 HD23 0.33 -0.01 -0.10 -0.04 0.89 1.07 1e0sA1 THR 167 H 0.09 0.34 -0.41 -0.55 8.28 7.76 1e0sA1 THR 167 HA -0.02 0.08 0.44 -0.75 4.39 4.13 1e0sA1 THR 167 HB 0.06 0.08 0.12 -0.04 4.32 4.55 1e0sA1 THR 167 HG23 0.00 -0.01 -0.09 -0.04 1.22 1.08 1e0sA1 TRP 168 H 0.18 0.40 -0.16 -0.55 7.97 7.85 1e0sA1 TRP 168 HA -0.15 0.03 0.35 -0.75 4.62 4.10 1e0sA1 TRP 168 HB2 -0.37 -0.03 0.07 -0.04 3.23 2.86 1e0sA1 TRP 168 HB3 -0.15 0.13 0.12 -0.04 3.23 3.29 1e0sA1 TRP 168 HD1 -0.65 -0.03 -0.04 -0.04 7.22 6.47 1e0sA1 TRP 168 HE1 -0.29 0.01 -0.08 -0.04 10.20 9.80 1e0sA1 TRP 168 HE3 -0.04 0.02 -0.25 -0.04 7.59 7.28 1e0sA1 TRP 168 HZ2 -0.07 0.00 -0.25 -0.04 7.44 7.07 1e0sA1 TRP 168 HZ3 0.03 -0.04 -0.44 -0.04 7.13 6.63 1e0sA1 TRP 168 HH2 0.05 0.06 -0.34 -0.04 7.19 6.93 1e0sA1 LEU 169 H 0.19 0.35 -0.26 -0.55 8.37 8.11 1e0sA1 LEU 169 HA -0.23 0.03 0.14 -0.75 4.35 3.53 1e0sA1 LEU 169 HB2 0.23 -0.02 0.01 -0.04 1.64 1.82 1e0sA1 LEU 169 HB3 0.10 0.07 0.07 -0.04 1.64 1.84 1e0sA1 LEU 169 HG -0.01 0.03 -0.21 -0.04 1.64 1.41 1e0sA1 LEU 169 HD13 0.15 -0.02 -0.12 -0.04 0.93 0.90 1e0sA1 LEU 169 HD23 0.07 -0.01 -0.15 -0.04 0.89 0.76 1e0sA1 THR 170 H -0.01 0.48 -0.13 -0.55 8.28 8.07 1e0sA1 THR 170 HA 0.02 0.03 0.46 -0.75 4.39 4.14 1e0sA1 THR 170 HB 0.06 0.04 0.07 -0.04 4.32 4.45 1e0sA1 THR 170 HG23 0.06 0.01 -0.05 -0.04 1.22 1.20 1e0sA1 SER 171 H -0.13 0.47 -0.22 -0.55 8.46 8.03 1e0sA1 SER 171 HA -0.07 0.04 0.48 -0.75 4.49 4.18 1e0sA1 SER 171 HB2 -0.29 0.07 -0.03 -0.04 3.95 3.66 1e0sA1 SER 171 HB3 -0.16 -0.11 0.07 -0.04 3.93 3.70 1e0sA1 ASN 172 H -0.34 0.27 -0.43 -0.55 8.53 7.48 1e0sA1 ASN 172 HA -0.30 0.16 0.99 -0.75 4.76 4.85 1e0sA1 ASN 172 HB2 -1.36 0.12 -0.01 -0.04 2.88 1.59 1e0sA1 ASN 172 HB3 -0.63 -0.09 0.03 -0.04 2.79 2.05 1e0sA1 ASN 172 HD21 -0.67 -0.12 -0.09 -0.04 7.03 6.11 1e0sA1 ASN 172 HD22 -1.58 0.39 -0.01 -0.04 7.74 6.49 1e0sA1 TYR 173 H 0.08 0.24 -0.00 -0.55 8.29 8.06 1e0sA1 TYR 173 HA -0.13 0.06 0.62 -0.75 4.56 4.35 1e0sA1 TYR 173 HB2 -0.07 -0.02 0.09 -0.04 3.06 3.01 1e0sA1 TYR 173 HB3 -0.11 0.19 0.13 -0.04 2.98 3.15 1e0sA1 TYR 173 HD2 -0.06 0.14 0.09 -0.04 7.15 7.28 1e0sA1 TYR 173 HE2 -0.02 0.04 0.06 -0.04 6.85 6.88 1e0sA1 LYS 174 H -0.10 0.21 0.14 -0.55 8.42 8.12 1e0sA1 LYS 174 HA -0.46 0.27 0.80 -0.75 4.32 4.18 1e0sA1 LYS 174 HB2 -0.10 0.03 0.09 -0.04 1.87 1.84 1e0sA1 LYS 174 HB3 -0.13 -0.05 0.08 -0.04 1.79 1.65 1e0sA1 LYS 174 HG2 -0.21 0.14 -0.14 -0.04 1.46 1.21 1e0sA1 LYS 174 HG3 -0.15 0.11 -0.28 -0.04 1.46 1.10 1e0sA1 LYS 174 HD2 -0.08 -0.02 -0.00 -0.04 1.69 1.55 1e0sA1 LYS 174 HD3 -0.10 -0.06 0.01 -0.04 1.68 1.50 1e0sA1 LYS 174 HE2 -0.10 0.05 -0.03 -0.04 2.99 2.86 1e0sA1 LYS 174 HE3 -0.07 -0.07 -0.00 -0.04 2.99 2.80