============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. PHE 5 1.000 13.830 12.778 38.627 -99.200 -91.000 PHE 6 1.000 11.380 17.125 31.154 -99.200 -91.000 TRP 11 1.040 15.614 29.897 34.372 -99.200 -91.000 TRP6 11 1.020 17.103 30.265 32.573 -99.200 -91.000 HIS 25 0.900 30.850 30.002 34.802 -99.200 -91.000 TYR 46 0.840 16.886 38.374 28.852 -99.200 -91.000 PHE 49 1.000 22.660 35.378 27.444 -99.200 -91.000 TYR 66 0.840 -2.233 32.619 18.392 -99.200 -91.000 PHE 73 1.000 -2.967 35.628 15.053 -99.200 -91.000 TRP 89 1.040 12.490 20.188 25.250 -99.200 -91.000 TRP6 89 1.020 11.085 18.379 25.797 -99.200 -91.000 HIS 94 0.900 3.181 28.011 34.888 -99.200 -91.000 HIS 99 0.900 -6.042 28.952 36.508 -99.200 -91.000 PHE 101 1.000 -0.660 37.095 31.628 -99.200 -91.000 HIS 114 0.900 1.733 25.738 14.617 -99.200 -91.000 PHE 143 1.000 -9.120 12.008 35.763 -99.200 -91.000 TRP 156 1.040 -0.146 10.675 23.625 -99.200 -91.000 TRP6 156 1.020 -0.687 12.091 25.424 -99.200 -91.000 TYR 163 0.840 -1.612 17.895 40.115 -99.200 -91.000 TRP 167 1.040 -4.246 23.693 45.673 -99.200 -91.000 TRP6 167 1.020 -3.350 22.425 47.440 -99.200 -91.000 TYR 173 0.840 0.349 23.483 52.324 -99.200 -91.000 HIS 184 0.900 2.354 13.383 39.663 -99.200 -91.000 TRP 190 1.040 -8.524 10.530 31.751 -99.200 -91.000 TRP6 190 1.020 -7.670 11.155 29.635 -99.200 -91.000 HIS 194 0.900 -10.646 7.896 29.592 -99.200 -91.000 TYR 207 0.840 4.426 18.546 43.218 -99.200 -91.000 HIS 223 0.900 5.828 2.627 40.344 -99.200 -91.000 PHE 228 1.000 10.871 16.887 41.641 -99.200 -91.000 PHE 239 1.000 16.987 23.746 37.526 -99.200 -91.000 HIS 247 0.900 22.498 10.936 42.961 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ssdA1 ALA 2 HA 0.01 -0.09 0.19 -0.75 4.34 3.69 1ssdA1 ALA 2 HB3 0.01 -0.05 0.03 -0.04 1.41 1.36 1ssdA1 PRO 3 HA -0.00 0.07 0.51 -0.51 4.44 4.51 1ssdA1 PRO 3 HB2 0.01 0.07 0.02 -0.04 2.28 2.34 1ssdA1 PRO 3 HB3 0.01 -0.05 0.11 -0.04 2.02 2.05 1ssdA1 PRO 3 HG2 0.02 0.03 -0.08 -0.04 2.03 1.95 1ssdA1 PRO 3 HG3 0.01 -0.05 0.03 -0.04 2.03 1.98 1ssdA1 PRO 3 HD2 0.01 0.23 0.16 -0.04 3.68 4.04 1ssdA1 PRO 3 HD3 0.01 -0.02 0.13 -0.04 3.65 3.74 1ssdA1 ARG 4 H 0.00 0.12 0.16 -0.55 8.46 8.19 1ssdA1 ARG 4 HA 0.03 0.17 0.85 -0.75 4.34 4.64 1ssdA1 ARG 4 HB2 -0.00 -0.08 -0.01 -0.04 1.90 1.77 1ssdA1 ARG 4 HB3 0.01 0.03 -0.02 -0.04 1.80 1.78 1ssdA1 ARG 4 HG2 -0.00 0.14 -0.16 -0.04 1.67 1.60 1ssdA1 ARG 4 HG3 -0.01 -0.12 -0.09 -0.04 1.67 1.41 1ssdA1 ARG 4 HD2 -0.03 -0.08 -0.51 -0.04 3.22 2.55 1ssdA1 ARG 4 HD3 -0.03 0.08 -0.52 -0.04 3.22 2.71 1ssdA1 LYS 5 H 0.06 0.13 0.12 -0.55 8.42 8.18 1ssdA1 LYS 5 HA 0.09 0.02 0.55 -0.75 4.32 4.22 1ssdA1 LYS 5 HB2 0.09 -0.02 0.15 -0.04 1.87 2.04 1ssdA1 LYS 5 HB3 0.12 0.02 -0.04 -0.04 1.79 1.85 1ssdA1 LYS 5 HG2 0.08 0.12 -0.04 -0.04 1.46 1.58 1ssdA1 LYS 5 HG3 0.06 -0.04 0.02 -0.04 1.46 1.46 1ssdA1 LYS 5 HD2 0.08 -0.02 -0.01 -0.04 1.69 1.71 1ssdA1 LYS 5 HD3 0.09 -0.02 -0.07 -0.04 1.68 1.64 1ssdA1 LYS 5 HE2 0.04 -0.04 -0.02 -0.04 2.99 2.93 1ssdA1 LYS 5 HE3 0.05 -0.03 -0.03 -0.04 2.99 2.95 1ssdA1 PHE 6 H 0.21 0.16 0.30 -0.55 8.34 8.46 1ssdA1 PHE 6 HA -0.01 0.27 0.63 -0.75 4.62 4.76 1ssdA1 PHE 6 HB2 -0.02 0.02 0.20 -0.04 3.15 3.31 1ssdA1 PHE 6 HB3 -0.02 -0.02 0.19 -0.04 3.06 3.17 1ssdA1 PHE 6 HD2 -0.05 0.05 -0.08 -0.04 7.28 7.16 1ssdA1 PHE 6 HE2 -0.06 0.08 -0.07 -0.04 7.38 7.30 1ssdA1 PHE 6 HZ -0.12 -0.09 -0.06 -0.04 7.32 7.01 1ssdA1 PHE 7 H -0.58 0.46 0.46 -0.55 8.34 8.13 1ssdA1 PHE 7 HA -0.16 0.26 0.99 -0.75 4.62 4.96 1ssdA1 PHE 7 HB2 -0.14 0.15 -0.16 -0.04 3.15 2.96 1ssdA1 PHE 7 HB3 -0.25 -0.08 0.02 -0.04 3.06 2.71 1ssdA1 PHE 7 HD2 -0.16 -0.02 -0.27 -0.04 7.28 6.78 1ssdA1 PHE 7 HE2 -0.52 -0.06 -0.21 -0.04 7.38 6.55 1ssdA1 PHE 7 HZ -1.00 -0.08 -0.24 -0.04 7.32 5.95 1ssdA1 VAL 8 H -0.69 0.73 0.24 -0.55 8.24 7.97 1ssdA1 VAL 8 HA -0.08 0.14 1.07 -0.75 4.13 4.51 1ssdA1 VAL 8 HB -0.16 0.02 0.06 -0.04 2.12 2.00 1ssdA1 VAL 8 HG13 0.07 -0.04 -0.26 -0.04 0.97 0.70 1ssdA1 VAL 8 HG23 0.03 -0.01 -0.23 -0.04 0.95 0.69 1ssdA1 GLY 9 H 0.03 0.58 0.32 -0.55 8.43 8.82 1ssdA1 GLY 9 HA2 -0.20 0.36 1.01 -0.51 4.01 4.67 1ssdA1 GLY 9 HA3 -0.03 -0.05 0.31 -0.51 4.01 3.74 1ssdA1 GLY 10 H -0.12 0.68 0.42 -0.55 8.43 8.87 1ssdA1 GLY 10 HA2 -0.15 0.09 0.99 -0.51 4.01 4.43 1ssdA1 GLY 10 HA3 -0.49 0.06 0.36 -0.51 4.01 3.44 1ssdA1 ASN 11 H -0.08 0.84 0.27 -0.55 8.53 9.01 1ssdA1 ASN 11 HA -0.19 0.12 0.88 -0.75 4.76 4.82 1ssdA1 ASN 11 HB2 -0.02 0.01 -0.04 -0.04 2.88 2.78 1ssdA1 ASN 11 HB3 -0.01 -0.01 0.17 -0.04 2.79 2.90 1ssdA1 ASN 11 HD21 -0.45 -0.04 -0.03 -0.04 7.03 6.47 1ssdA1 ASN 11 HD22 0.00 -0.02 -0.05 -0.04 7.74 7.62 1ssdA1 TRP 12 H -0.21 0.55 0.17 -0.55 7.97 7.94 1ssdA1 TRP 12 HA -0.09 0.04 0.35 -0.75 4.62 4.16 1ssdA1 TRP 12 HB2 -0.02 0.14 0.15 -0.04 3.23 3.46 1ssdA1 TRP 12 HB3 -0.04 -0.03 0.05 -0.04 3.23 3.17 1ssdA1 TRP 12 HD1 -0.21 -0.11 -0.40 -0.04 7.22 6.46 1ssdA1 TRP 12 HE1 -0.28 0.13 -0.08 -0.04 10.20 9.93 1ssdA1 TRP 12 HE3 0.03 -0.03 0.03 -0.04 7.59 7.58 1ssdA1 TRP 12 HZ2 -0.02 0.04 -0.08 -0.04 7.44 7.34 1ssdA1 TRP 12 HZ3 0.06 -0.03 -0.05 -0.04 7.13 7.07 1ssdA1 TRP 12 HH2 0.00 0.05 -0.06 -0.04 7.19 7.15 1ssdA1 LYS 13 H 0.05 0.02 -0.36 -0.55 8.42 7.57 1ssdA1 LYS 13 HA -0.01 -0.01 0.20 -0.75 4.32 3.75 1ssdA1 LYS 13 HB2 0.03 0.18 -0.09 -0.04 1.87 1.95 1ssdA1 LYS 13 HB3 -0.00 -0.10 0.12 -0.04 1.79 1.77 1ssdA1 LYS 13 HG2 -0.12 -0.04 -0.07 -0.04 1.46 1.19 1ssdA1 LYS 13 HG3 -0.00 0.25 -0.29 -0.04 1.46 1.37 1ssdA1 LYS 13 HD2 0.00 0.02 -0.07 -0.04 1.69 1.60 1ssdA1 LYS 13 HD3 -0.05 -0.02 -0.03 -0.04 1.68 1.54 1ssdA1 LYS 13 HE2 -0.06 0.02 -0.03 -0.04 2.99 2.87 1ssdA1 LYS 13 HE3 0.02 -0.07 -0.00 -0.04 2.99 2.89 1ssdA1 MET 14 H 0.04 0.10 0.08 -0.55 8.47 8.14 1ssdA1 MET 14 HA 0.08 0.12 0.67 -0.75 4.52 4.64 1ssdA1 MET 14 HB2 0.04 -0.05 0.08 -0.04 2.15 2.18 1ssdA1 MET 14 HB3 0.05 0.00 0.22 -0.04 2.03 2.26 1ssdA1 MET 14 HG2 0.04 0.02 0.06 -0.04 2.63 2.71 1ssdA1 MET 14 HG3 0.04 -0.01 0.02 -0.04 2.56 2.58 1ssdA1 MET 14 HE3 0.04 0.00 0.04 -0.04 2.10 2.14 1ssdA1 ASN 15 H 0.11 0.47 -0.19 -0.55 8.53 8.38 1ssdA1 ASN 15 HA 0.03 0.09 0.83 -0.75 4.76 4.95 1ssdA1 ASN 15 HB2 0.02 0.24 0.01 -0.04 2.88 3.12 1ssdA1 ASN 15 HB3 -0.05 -0.07 -0.00 -0.04 2.79 2.63 1ssdA1 ASN 15 HD21 0.02 -0.10 -0.13 -0.04 7.03 6.78 1ssdA1 ASN 15 HD22 0.04 0.40 -0.13 -0.04 7.74 8.01 1ssdA1 GLY 16 H -0.02 0.10 0.09 -0.55 8.43 8.06 1ssdA1 GLY 16 HA2 -0.13 -0.05 0.29 -0.51 4.01 3.60 1ssdA1 GLY 16 HA3 -0.16 0.23 0.52 -0.51 4.01 4.09 1ssdA1 ASP 17 H -0.19 0.04 0.19 -0.55 8.40 7.89 1ssdA1 ASP 17 HA -0.26 0.26 0.27 -0.75 4.63 4.14 1ssdA1 ASP 17 HB2 -0.07 -0.08 0.24 -0.04 2.71 2.75 1ssdA1 ASP 17 HB3 -0.01 0.19 0.18 -0.04 2.70 3.02 1ssdA1 LYS 18 H -0.25 0.23 0.14 -0.55 8.42 7.98 1ssdA1 LYS 18 HA -0.69 0.13 0.36 -0.75 4.32 3.37 1ssdA1 LYS 18 HB2 -0.22 -0.03 0.15 -0.04 1.87 1.73 1ssdA1 LYS 18 HB3 -0.40 0.09 0.00 -0.04 1.79 1.44 1ssdA1 LYS 18 HG2 -0.94 0.03 0.04 -0.04 1.46 0.54 1ssdA1 LYS 18 HG3 -0.15 -0.02 0.07 -0.04 1.46 1.32 1ssdA1 LYS 18 HD2 -0.17 0.01 0.03 -0.04 1.69 1.51 1ssdA1 LYS 18 HD3 -0.43 0.04 0.01 -0.04 1.68 1.26 1ssdA1 LYS 18 HE2 -0.34 -0.01 0.02 -0.04 2.99 2.63 1ssdA1 LYS 18 HE3 -0.06 0.00 0.02 -0.04 2.99 2.91 1ssdA1 LYS 19 H -0.13 0.06 -0.13 -0.55 8.42 7.66 1ssdA1 LYS 19 HA -0.03 0.16 0.37 -0.75 4.32 4.07 1ssdA1 LYS 19 HB2 -0.04 0.06 0.08 -0.04 1.87 1.93 1ssdA1 LYS 19 HB3 -0.06 -0.08 0.11 -0.04 1.79 1.72 1ssdA1 LYS 19 HG2 -0.04 -0.01 -0.13 -0.04 1.46 1.23 1ssdA1 LYS 19 HG3 -0.03 0.01 -0.15 -0.04 1.46 1.26 1ssdA1 LYS 19 HD2 -0.01 0.03 0.00 -0.04 1.69 1.67 1ssdA1 LYS 19 HD3 -0.02 -0.00 -0.00 -0.04 1.68 1.61 1ssdA1 LYS 19 HE2 -0.03 -0.02 -0.04 -0.04 2.99 2.87 1ssdA1 LYS 19 HE3 -0.02 0.02 -0.03 -0.04 2.99 2.92 1ssdA1 SER 20 H -0.12 -0.01 -0.12 -0.55 8.46 7.66 1ssdA1 SER 20 HA -0.09 0.15 0.48 -0.75 4.49 4.28 1ssdA1 SER 20 HB2 -0.13 0.10 0.09 -0.04 3.95 3.97 1ssdA1 SER 20 HB3 -0.10 0.01 0.08 -0.04 3.93 3.89 1ssdA1 LEU 21 H -0.20 0.55 -0.01 -0.55 8.37 8.16 1ssdA1 LEU 21 HA -0.39 0.10 0.65 -0.75 4.35 3.96 1ssdA1 LEU 21 HB2 -0.12 0.08 0.05 -0.04 1.64 1.60 1ssdA1 LEU 21 HB3 -0.09 0.04 -0.02 -0.04 1.64 1.52 1ssdA1 LEU 21 HG -0.35 -0.18 0.08 -0.04 1.64 1.15 1ssdA1 LEU 21 HD13 -0.22 0.03 -0.07 -0.04 0.93 0.62 1ssdA1 LEU 21 HD23 -0.99 0.04 -0.01 -0.04 0.89 -0.11 1ssdA1 GLY 22 H 0.05 0.41 -0.26 -0.55 8.43 8.09 1ssdA1 GLY 22 HA2 0.12 0.07 0.47 -0.51 4.01 4.17 1ssdA1 GLY 22 HA3 0.19 0.12 0.32 -0.51 4.01 4.13 1ssdA1 GLU 23 H -0.02 0.31 -0.19 -0.55 8.60 8.15 1ssdA1 GLU 23 HA 0.01 0.07 0.43 -0.75 4.29 4.04 1ssdA1 GLU 23 HB2 -0.06 0.04 0.19 -0.04 2.09 2.22 1ssdA1 GLU 23 HB3 -0.07 -0.01 -0.04 -0.04 1.99 1.83 1ssdA1 GLU 23 HG2 -0.03 -0.00 0.04 -0.04 2.34 2.31 1ssdA1 GLU 23 HG3 -0.01 0.04 0.05 -0.04 2.34 2.39 1ssdA1 LEU 24 H -0.11 0.34 -0.25 -0.55 8.37 7.81 1ssdA1 LEU 24 HA -0.06 0.02 0.37 -0.75 4.35 3.92 1ssdA1 LEU 24 HB2 -0.23 0.04 0.13 -0.04 1.64 1.55 1ssdA1 LEU 24 HB3 -0.30 0.07 0.18 -0.04 1.64 1.56 1ssdA1 LEU 24 HG -0.04 -0.01 -0.22 -0.04 1.64 1.34 1ssdA1 LEU 24 HD13 -0.03 0.03 -0.14 -0.04 0.93 0.74 1ssdA1 LEU 24 HD23 -0.74 0.03 0.02 -0.04 0.89 0.17 1ssdA1 ILE 25 H -0.01 0.46 -0.27 -0.55 8.25 7.88 1ssdA1 ILE 25 HA 0.12 0.02 0.35 -0.75 4.18 3.92 1ssdA1 ILE 25 HB 0.01 0.07 0.12 -0.04 1.89 2.06 1ssdA1 ILE 25 HG12 0.22 -0.01 -0.01 -0.04 1.49 1.66 1ssdA1 ILE 25 HG13 0.10 -0.01 0.05 -0.04 1.21 1.31 1ssdA1 ILE 25 HG23 0.00 -0.01 -0.27 -0.04 0.93 0.61 1ssdA1 ILE 25 HD13 0.02 -0.03 -0.12 -0.04 0.88 0.71 1ssdA1 HIS 26 H 0.12 0.39 -0.29 -0.55 8.41 8.09 1ssdA1 HIS 26 HA 0.01 0.07 0.51 -0.75 4.63 4.46 1ssdA1 HIS 26 HB2 0.00 0.01 0.09 -0.04 3.26 3.32 1ssdA1 HIS 26 HB3 -0.00 0.09 0.18 -0.04 3.20 3.43 1ssdA1 HIS 26 HD2 0.00 -0.03 -0.01 -0.04 6.97 6.89 1ssdA1 HIS 26 HE1 0.00 -0.01 -0.03 -0.04 7.75 7.67 1ssdA1 THR 27 H 0.00 0.37 -0.30 -0.55 8.28 7.80 1ssdA1 THR 27 HA -0.05 0.03 0.43 -0.75 4.39 4.04 1ssdA1 THR 27 HB -0.00 0.24 0.20 -0.04 4.32 4.72 1ssdA1 THR 27 HG23 0.00 -0.04 -0.11 -0.04 1.22 1.04 1ssdA1 LEU 28 H 0.08 0.48 -0.08 -0.55 8.37 8.31 1ssdA1 LEU 28 HA 0.07 -0.00 0.49 -0.75 4.35 4.15 1ssdA1 LEU 28 HB2 0.13 0.12 0.12 -0.04 1.64 1.97 1ssdA1 LEU 28 HB3 0.11 -0.00 -0.05 -0.04 1.64 1.65 1ssdA1 LEU 28 HG 0.20 0.06 -0.00 -0.04 1.64 1.86 1ssdA1 LEU 28 HD13 0.35 -0.01 -0.08 -0.04 0.93 1.15 1ssdA1 LEU 28 HD23 0.17 -0.02 -0.07 -0.04 0.89 0.93 1ssdA1 ASN 29 H 0.09 0.33 -0.33 -0.55 8.53 8.08 1ssdA1 ASN 29 HA 0.05 0.00 0.38 -0.75 4.76 4.44 1ssdA1 ASN 29 HB2 0.09 0.04 0.21 -0.04 2.88 3.18 1ssdA1 ASN 29 HB3 0.03 -0.04 0.04 -0.04 2.79 2.77 1ssdA1 ASN 29 HD21 -0.00 0.51 0.16 -0.04 7.03 7.67 1ssdA1 ASN 29 HD22 0.00 -0.11 0.02 -0.04 7.74 7.61 1ssdA1 GLY 30 H 0.09 0.26 -0.40 -0.55 8.43 7.83 1ssdA1 GLY 30 HA2 0.05 0.13 0.78 -0.51 4.01 4.46 1ssdA1 GLY 30 HA3 0.08 -0.05 0.29 -0.51 4.01 3.82 1ssdA1 ALA 31 H 0.04 0.22 -0.36 -0.55 8.40 7.75 1ssdA1 ALA 31 HA 0.02 -0.02 0.51 -0.75 4.34 4.09 1ssdA1 ALA 31 HB3 0.02 0.05 0.03 -0.04 1.41 1.47 1ssdA1 LYS 32 H 0.01 0.08 0.12 -0.55 8.42 8.08 1ssdA1 LYS 32 HA 0.01 0.13 0.73 -0.75 4.32 4.45 1ssdA1 LYS 32 HB2 0.01 -0.06 0.18 -0.04 1.87 1.96 1ssdA1 LYS 32 HB3 0.02 0.01 -0.02 -0.04 1.79 1.77 1ssdA1 LYS 32 HG2 0.01 0.00 0.02 -0.04 1.46 1.46 1ssdA1 LYS 32 HG3 0.01 0.07 0.00 -0.04 1.46 1.51 1ssdA1 LYS 32 HD2 0.01 0.02 0.03 -0.04 1.69 1.71 1ssdA1 LYS 32 HD3 0.01 -0.03 0.04 -0.04 1.68 1.66 1ssdA1 LYS 32 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.96 1ssdA1 LYS 32 HE3 0.01 0.01 0.00 -0.04 2.99 2.98 1ssdA1 LEU 33 H 0.01 0.27 0.05 -0.55 8.37 8.14 1ssdA1 LEU 33 HA 0.00 0.11 0.78 -0.75 4.35 4.49 1ssdA1 LEU 33 HB2 -0.01 0.03 -0.07 -0.04 1.64 1.56 1ssdA1 LEU 33 HB3 -0.02 0.04 -0.06 -0.04 1.64 1.56 1ssdA1 LEU 33 HG -0.00 0.12 -0.27 -0.04 1.64 1.45 1ssdA1 LEU 33 HD13 -0.02 0.01 -0.07 -0.04 0.93 0.81 1ssdA1 LEU 33 HD23 -0.05 0.00 -0.19 -0.04 0.89 0.61 1ssdA1 SER 34 H 0.02 0.13 -0.02 -0.55 8.46 8.05 1ssdA1 SER 34 HA -0.03 0.02 0.41 -0.75 4.49 4.14 1ssdA1 SER 34 HB2 0.04 0.04 0.02 -0.04 3.95 4.01 1ssdA1 SER 34 HB3 -0.02 -0.00 -0.11 -0.04 3.93 3.76 1ssdA1 ALA 35 H -0.04 0.11 0.18 -0.55 8.40 8.10 1ssdA1 ALA 35 HA -0.00 0.15 0.24 -0.75 4.34 3.97 1ssdA1 ALA 35 HB3 -0.01 0.00 0.10 -0.04 1.41 1.46 1ssdA1 ASP 36 H -0.03 -0.00 -0.29 -0.55 8.40 7.53 1ssdA1 ASP 36 HA 0.02 0.18 0.60 -0.75 4.63 4.68 1ssdA1 ASP 36 HB2 0.01 0.03 0.17 -0.04 2.71 2.88 1ssdA1 ASP 36 HB3 -0.01 -0.03 0.03 -0.04 2.70 2.65 1ssdA1 THR 37 H 0.02 0.41 -0.56 -0.55 8.28 7.60 1ssdA1 THR 37 HA 0.13 0.26 0.84 -0.75 4.39 4.87 1ssdA1 THR 37 HB 0.03 0.09 0.04 -0.04 4.32 4.44 1ssdA1 THR 37 HG23 0.10 -0.01 -0.25 -0.04 1.22 1.02 1ssdA1 GLU 38 H 0.01 0.71 0.22 -0.55 8.60 8.98 1ssdA1 GLU 38 HA -0.05 0.14 0.76 -0.75 4.29 4.39 1ssdA1 GLU 38 HB2 0.08 0.02 0.04 -0.04 2.09 2.19 1ssdA1 GLU 38 HB3 0.02 -0.03 0.16 -0.04 1.99 2.10 1ssdA1 GLU 38 HG2 -0.12 -0.07 -0.25 -0.04 2.34 1.86 1ssdA1 GLU 38 HG3 0.07 0.06 0.01 -0.04 2.34 2.44 1ssdA1 VAL 39 H -0.14 0.30 0.22 -0.55 8.24 8.07 1ssdA1 VAL 39 HA -0.37 0.27 0.88 -0.75 4.13 4.16 1ssdA1 VAL 39 HB -0.09 0.00 0.07 -0.04 2.12 2.06 1ssdA1 VAL 39 HG13 -0.08 -0.01 -0.09 -0.04 0.97 0.74 1ssdA1 VAL 39 HG23 -0.12 0.04 -0.13 -0.04 0.95 0.70 1ssdA1 VAL 40 H -0.34 0.51 0.34 -0.55 8.24 8.20 1ssdA1 VAL 40 HA -0.22 0.23 0.71 -0.75 4.13 4.09 1ssdA1 VAL 40 HB -0.57 -0.07 -0.09 -0.04 2.12 1.35 1ssdA1 VAL 40 HG13 -0.41 -0.04 -0.50 -0.04 0.97 -0.01 1ssdA1 VAL 40 HG23 -0.90 0.01 -0.38 -0.04 0.95 -0.36 1ssdA1 CYS 41 H -0.20 0.71 0.18 -0.55 8.50 8.65 1ssdA1 CYS 41 HA -0.42 0.09 1.06 -0.75 4.58 4.55 1ssdA1 CYS 41 HB2 -0.32 0.11 0.16 -0.04 2.97 2.88 1ssdA1 CYS 41 HB3 -1.14 -0.03 -0.05 -0.04 2.97 1.71 1ssdA1 GLY 42 H -0.56 0.84 0.35 -0.55 8.43 8.52 1ssdA1 GLY 42 HA2 -0.24 0.26 0.75 -0.51 4.01 4.27 1ssdA1 GLY 42 HA3 -0.25 -0.10 0.31 -0.51 4.01 3.46 1ssdA1 ALA 43 H -0.22 0.40 0.27 -0.55 8.40 8.31 1ssdA1 ALA 43 HA 0.13 0.14 0.79 -0.75 4.34 4.64 1ssdA1 ALA 43 HB3 0.12 0.00 -0.03 -0.04 1.41 1.46 1ssdA1 PRO 44 HA 0.08 0.03 0.52 -0.51 4.44 4.57 1ssdA1 PRO 44 HB2 0.19 -0.14 -0.05 -0.04 2.28 2.24 1ssdA1 PRO 44 HB3 0.11 0.02 0.10 -0.04 2.02 2.22 1ssdA1 PRO 44 HG2 0.44 0.06 0.05 -0.04 2.03 2.55 1ssdA1 PRO 44 HG3 0.24 0.22 0.17 -0.04 2.03 2.62 1ssdA1 PRO 44 HD2 0.55 0.06 0.19 -0.04 3.68 4.44 1ssdA1 PRO 44 HD3 0.44 0.21 0.21 -0.04 3.65 4.47 1ssdA1 SER 45 H 0.01 0.15 0.18 -0.55 8.46 8.25 1ssdA1 SER 45 HA 0.03 0.14 0.23 -0.75 4.49 4.14 1ssdA1 SER 45 HB2 -0.01 0.06 0.04 -0.04 3.95 4.00 1ssdA1 SER 45 HB3 -0.00 0.02 0.14 -0.04 3.93 4.05 1ssdA1 ILE 46 H -0.09 0.05 -0.14 -0.55 8.25 7.51 1ssdA1 ILE 46 HA -0.11 0.12 0.42 -0.75 4.18 3.86 1ssdA1 ILE 46 HB -0.19 -0.01 0.08 -0.04 1.89 1.73 1ssdA1 ILE 46 HG12 -0.45 -0.00 -0.04 -0.04 1.49 0.96 1ssdA1 ILE 46 HG13 -0.18 0.03 0.09 -0.04 1.21 1.11 1ssdA1 ILE 46 HG23 -0.77 -0.01 -0.15 -0.04 0.93 -0.04 1ssdA1 ILE 46 HD13 -0.18 0.01 0.00 -0.04 0.88 0.67 1ssdA1 TYR 47 H 0.05 0.34 -0.54 -0.55 8.29 7.58 1ssdA1 TYR 47 HA 0.13 0.14 0.83 -0.75 4.56 4.90 1ssdA1 TYR 47 HB2 0.21 0.11 -0.04 -0.04 3.06 3.30 1ssdA1 TYR 47 HB3 0.31 -0.03 0.08 -0.04 2.98 3.31 1ssdA1 TYR 47 HD2 0.00 0.06 -0.09 -0.04 7.15 7.08 1ssdA1 TYR 47 HE2 -0.07 0.08 -0.11 -0.04 6.85 6.71 1ssdA1 LEU 48 H 0.12 0.42 -0.18 -0.55 8.37 8.19 1ssdA1 LEU 48 HA 0.14 0.07 0.40 -0.75 4.35 4.20 1ssdA1 LEU 48 HB2 0.07 0.09 0.15 -0.04 1.64 1.91 1ssdA1 LEU 48 HB3 0.07 0.05 -0.11 -0.04 1.64 1.61 1ssdA1 LEU 48 HG 0.07 0.07 -0.10 -0.04 1.64 1.63 1ssdA1 LEU 48 HD13 0.04 -0.01 0.04 -0.04 0.93 0.95 1ssdA1 LEU 48 HD23 0.04 0.01 -0.11 -0.04 0.89 0.78 1ssdA1 ASP 49 H 0.12 0.13 -0.12 -0.55 8.40 7.98 1ssdA1 ASP 49 HA 0.08 0.22 0.46 -0.75 4.63 4.64 1ssdA1 ASP 49 HB2 0.08 0.01 0.11 -0.04 2.71 2.86 1ssdA1 ASP 49 HB3 0.13 -0.07 0.05 -0.04 2.70 2.77 1ssdA1 PHE 50 H 0.32 0.04 -0.22 -0.55 8.34 7.92 1ssdA1 PHE 50 HA 0.07 0.07 0.38 -0.75 4.62 4.40 1ssdA1 PHE 50 HB2 0.13 -0.02 0.08 -0.04 3.15 3.30 1ssdA1 PHE 50 HB3 0.19 0.03 0.09 -0.04 3.06 3.33 1ssdA1 PHE 50 HD2 0.07 0.03 -0.04 -0.04 7.28 7.30 1ssdA1 PHE 50 HE2 -0.03 -0.03 -0.09 -0.04 7.38 7.19 1ssdA1 PHE 50 HZ -0.02 0.03 0.02 -0.04 7.32 7.31 1ssdA1 ALA 51 H 0.26 0.45 -0.25 -0.55 8.40 8.31 1ssdA1 ALA 51 HA -0.11 -0.02 0.32 -0.75 4.34 3.78 1ssdA1 ALA 51 HB3 0.21 0.01 0.07 -0.04 1.41 1.66 1ssdA1 ARG 52 H 0.06 0.51 -0.10 -0.55 8.46 8.37 1ssdA1 ARG 52 HA 0.02 0.06 0.39 -0.75 4.34 4.05 1ssdA1 ARG 52 HB2 0.04 -0.11 0.09 -0.04 1.90 1.88 1ssdA1 ARG 52 HB3 0.04 0.08 0.16 -0.04 1.80 2.04 1ssdA1 ARG 52 HG2 0.03 0.10 -0.06 -0.04 1.67 1.71 1ssdA1 ARG 52 HG3 0.02 -0.01 -0.11 -0.04 1.67 1.53 1ssdA1 ARG 52 HD2 0.04 -0.18 -0.03 -0.04 3.22 3.02 1ssdA1 ARG 52 HD3 0.04 0.15 -0.05 -0.04 3.22 3.31 1ssdA1 GLN 53 H -0.01 0.34 -0.26 -0.55 8.47 7.99 1ssdA1 GLN 53 HA -0.01 0.06 0.39 -0.75 4.36 4.05 1ssdA1 GLN 53 HB2 -0.01 0.02 0.16 -0.04 2.15 2.28 1ssdA1 GLN 53 HB3 -0.01 -0.08 -0.01 -0.04 2.02 1.88 1ssdA1 GLN 53 HG2 0.02 -0.02 0.03 -0.04 2.40 2.39 1ssdA1 GLN 53 HG3 0.03 0.09 0.03 -0.04 2.39 2.50 1ssdA1 GLN 53 HE21 0.07 -0.10 -0.06 -0.04 6.97 6.84 1ssdA1 GLN 53 HE22 0.06 0.08 -0.05 -0.04 7.69 7.74 1ssdA1 LYS 54 H -0.18 0.35 -0.14 -0.55 8.42 7.89 1ssdA1 LYS 54 HA -0.10 0.04 0.38 -0.75 4.32 3.89 1ssdA1 LYS 54 HB2 -0.36 0.03 0.06 -0.04 1.87 1.56 1ssdA1 LYS 54 HB3 -0.18 -0.09 -0.00 -0.04 1.79 1.47 1ssdA1 LYS 54 HG2 -0.41 0.06 0.03 -0.04 1.46 1.10 1ssdA1 LYS 54 HG3 -1.07 -0.12 -0.02 -0.04 1.46 0.21 1ssdA1 LYS 54 HD2 -0.09 -0.07 -0.01 -0.04 1.69 1.48 1ssdA1 LYS 54 HD3 -0.10 0.06 -0.02 -0.04 1.68 1.59 1ssdA1 LYS 54 HE2 -0.01 0.05 -0.07 -0.04 2.99 2.91 1ssdA1 LYS 54 HE3 0.06 -0.05 -0.02 -0.04 2.99 2.94 1ssdA1 LEU 55 H -0.05 0.49 -0.06 -0.55 8.37 8.21 1ssdA1 LEU 55 HA 0.02 -0.07 0.47 -0.75 4.35 4.01 1ssdA1 LEU 55 HB2 0.02 0.17 0.10 -0.04 1.64 1.88 1ssdA1 LEU 55 HB3 0.03 0.16 -0.05 -0.04 1.64 1.74 1ssdA1 LEU 55 HG 0.09 -0.10 0.01 -0.04 1.64 1.60 1ssdA1 LEU 55 HD13 0.07 -0.02 -0.11 -0.04 0.93 0.84 1ssdA1 LEU 55 HD23 0.12 -0.02 0.01 -0.04 0.89 0.95 1ssdA1 ASP 56 H 0.02 0.03 0.18 -0.55 8.40 8.08 1ssdA1 ASP 56 HA 0.01 0.06 0.49 -0.75 4.63 4.43 1ssdA1 ASP 56 HB2 0.02 0.07 0.21 -0.04 2.71 2.97 1ssdA1 ASP 56 HB3 0.02 -0.04 0.07 -0.04 2.70 2.71 1ssdA1 ALA 57 H 0.01 0.06 0.20 -0.55 8.40 8.13 1ssdA1 ALA 57 HA 0.03 0.27 0.45 -0.75 4.34 4.34 1ssdA1 ALA 57 HB3 0.02 -0.01 0.11 -0.04 1.41 1.49 1ssdA1 LYS 58 H 0.02 -0.01 -0.11 -0.55 8.42 7.76 1ssdA1 LYS 58 HA 0.03 0.06 0.51 -0.75 4.32 4.16 1ssdA1 LYS 58 HB2 0.02 -0.02 -0.06 -0.04 1.87 1.76 1ssdA1 LYS 58 HB3 0.01 0.04 0.01 -0.04 1.79 1.81 1ssdA1 LYS 58 HG2 0.02 0.02 0.05 -0.04 1.46 1.51 1ssdA1 LYS 58 HG3 0.02 -0.08 0.06 -0.04 1.46 1.42 1ssdA1 LYS 58 HD2 0.01 -0.00 0.02 -0.04 1.69 1.68 1ssdA1 LYS 58 HD3 0.01 0.04 -0.00 -0.04 1.68 1.69 1ssdA1 LYS 58 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 1ssdA1 LYS 58 HE3 0.01 -0.02 0.02 -0.04 2.99 2.97 1ssdA1 ILE 59 H 0.02 0.34 -0.55 -0.55 8.25 7.52 1ssdA1 ILE 59 HA -0.01 0.12 0.80 -0.75 4.18 4.34 1ssdA1 ILE 59 HB 0.03 0.10 0.03 -0.04 1.89 2.01 1ssdA1 ILE 59 HG12 0.00 -0.03 -0.09 -0.04 1.49 1.33 1ssdA1 ILE 59 HG13 0.01 -0.06 -0.28 -0.04 1.21 0.84 1ssdA1 ILE 59 HG23 0.02 -0.02 -0.21 -0.04 0.93 0.68 1ssdA1 ILE 59 HD13 0.04 -0.02 -0.10 -0.04 0.88 0.77 1ssdA1 GLY 60 H -0.03 0.50 0.30 -0.55 8.43 8.66 1ssdA1 GLY 60 HA2 0.12 0.18 0.52 -0.51 4.01 4.32 1ssdA1 GLY 60 HA3 0.12 -0.01 0.35 -0.51 4.01 3.96 1ssdA1 VAL 61 H 0.18 0.20 0.25 -0.55 8.24 8.32 1ssdA1 VAL 61 HA -0.07 0.21 1.03 -0.75 4.13 4.55 1ssdA1 VAL 61 HB 0.05 0.01 0.12 -0.04 2.12 2.26 1ssdA1 VAL 61 HG13 -0.00 -0.01 -0.07 -0.04 0.97 0.84 1ssdA1 VAL 61 HG23 -0.00 0.04 -0.24 -0.04 0.95 0.71 1ssdA1 ALA 62 H -0.10 0.65 0.27 -0.55 8.40 8.67 1ssdA1 ALA 62 HA 0.16 0.29 0.83 -0.75 4.34 4.87 1ssdA1 ALA 62 HB3 -0.00 -0.02 -0.32 -0.04 1.41 1.02 1ssdA1 ALA 63 H 0.07 0.55 0.29 -0.55 8.40 8.77 1ssdA1 ALA 63 HA 0.02 0.17 0.82 -0.75 4.34 4.59 1ssdA1 ALA 63 HB3 0.03 0.02 0.17 -0.04 1.41 1.59 1ssdA1 GLN 64 H 0.00 0.18 0.15 -0.55 8.47 8.26 1ssdA1 GLN 64 HA -0.01 0.09 0.65 -0.75 4.36 4.34 1ssdA1 GLN 64 HB2 -0.01 -0.02 0.05 -0.04 2.15 2.13 1ssdA1 GLN 64 HB3 -0.03 -0.07 0.06 -0.04 2.02 1.94 1ssdA1 GLN 64 HG2 -0.05 -0.06 -0.10 -0.04 2.40 2.15 1ssdA1 GLN 64 HG3 -0.03 0.17 -0.36 -0.04 2.39 2.13 1ssdA1 GLN 64 HE21 0.12 0.52 -0.05 -0.04 6.97 7.51 1ssdA1 GLN 64 HE22 0.01 0.31 -0.36 -0.04 7.69 7.61 1ssdA1 ASN 65 H 0.01 0.19 -0.08 -0.55 8.53 8.10 1ssdA1 ASN 65 HA 0.02 0.24 0.42 -0.75 4.76 4.70 1ssdA1 ASN 65 HB2 -0.01 0.13 -0.09 -0.04 2.88 2.87 1ssdA1 ASN 65 HB3 -0.02 -0.06 -0.11 -0.04 2.79 2.55 1ssdA1 ASN 65 HD21 0.01 0.01 -0.02 -0.04 7.03 6.99 1ssdA1 ASN 65 HD22 -0.04 -0.03 -0.06 -0.04 7.74 7.56 1ssdA1 CYS 66 H 0.02 0.30 0.20 -0.55 8.50 8.48 1ssdA1 CYS 66 HA 0.03 0.05 0.31 -0.75 4.58 4.20 1ssdA1 CYS 66 HB2 0.03 0.02 0.08 -0.04 2.97 3.06 1ssdA1 CYS 66 HB3 0.03 0.06 -0.06 -0.04 2.97 2.96 1ssdA1 TYR 67 H 0.07 0.63 0.34 -0.55 8.29 8.78 1ssdA1 TYR 67 HA -0.13 0.17 0.89 -0.75 4.56 4.73 1ssdA1 TYR 67 HB2 -0.14 -0.03 0.02 -0.04 3.06 2.88 1ssdA1 TYR 67 HB3 -0.22 0.05 -0.03 -0.04 2.98 2.75 1ssdA1 TYR 67 HD2 -0.41 0.05 -0.03 -0.04 7.15 6.72 1ssdA1 TYR 67 HE2 -0.93 0.03 -0.05 -0.04 6.85 5.85 1ssdA1 LYS 68 H -1.55 0.09 0.10 -0.55 8.42 6.51 1ssdA1 LYS 68 HA -0.39 0.21 0.42 -0.75 4.32 3.80 1ssdA1 LYS 68 HB2 -0.34 0.10 -0.03 -0.04 1.87 1.56 1ssdA1 LYS 68 HB3 -0.49 -0.02 -0.10 -0.04 1.79 1.15 1ssdA1 LYS 68 HG2 -1.61 -0.08 0.02 -0.04 1.46 -0.24 1ssdA1 LYS 68 HG3 -0.59 0.04 -0.22 -0.04 1.46 0.65 1ssdA1 LYS 68 HD2 -0.26 0.04 -0.03 -0.04 1.69 1.39 1ssdA1 LYS 68 HD3 -0.38 -0.02 -0.01 -0.04 1.68 1.23 1ssdA1 LYS 68 HE2 -0.27 -0.02 -0.02 -0.04 2.99 2.64 1ssdA1 LYS 68 HE3 -0.26 0.01 -0.06 -0.04 2.99 2.64 1ssdA1 VAL 69 H -0.42 0.09 -0.16 -0.55 8.24 7.19 1ssdA1 VAL 69 HA -0.67 0.25 0.69 -0.75 4.13 3.64 1ssdA1 VAL 69 HB -0.05 0.04 0.14 -0.04 2.12 2.20 1ssdA1 VAL 69 HG13 -0.17 -0.01 -0.17 -0.04 0.97 0.58 1ssdA1 VAL 69 HG23 -0.01 -0.04 -0.19 -0.04 0.95 0.68 1ssdA1 PRO 70 HA 0.10 -0.03 0.39 -0.51 4.44 4.39 1ssdA1 PRO 70 HB2 0.07 0.04 -0.04 -0.04 2.28 2.31 1ssdA1 PRO 70 HB3 0.12 0.03 0.08 -0.04 2.02 2.21 1ssdA1 PRO 70 HG2 0.09 0.06 0.07 -0.04 2.03 2.21 1ssdA1 PRO 70 HG3 0.23 0.10 0.07 -0.04 2.03 2.38 1ssdA1 PRO 70 HD2 0.05 0.11 0.19 -0.04 3.68 3.99 1ssdA1 PRO 70 HD3 0.09 0.17 0.24 -0.04 3.65 4.11 1ssdA1 LYS 71 H 0.06 0.28 -0.01 -0.55 8.42 8.19 1ssdA1 LYS 71 HA 0.08 0.10 0.36 -0.75 4.32 4.11 1ssdA1 LYS 71 HB2 0.05 -0.04 0.12 -0.04 1.87 1.96 1ssdA1 LYS 71 HB3 0.05 0.12 -0.15 -0.04 1.79 1.77 1ssdA1 LYS 71 HG2 0.06 -0.05 -0.09 -0.04 1.46 1.34 1ssdA1 LYS 71 HG3 0.05 -0.01 -0.27 -0.04 1.46 1.20 1ssdA1 LYS 71 HD2 0.03 0.01 -0.06 -0.04 1.69 1.64 1ssdA1 LYS 71 HD3 0.04 0.02 -0.10 -0.04 1.68 1.60 1ssdA1 LYS 71 HE2 0.03 -0.00 -0.06 -0.04 2.99 2.92 1ssdA1 LYS 71 HE3 0.03 -0.02 -0.07 -0.04 2.99 2.89 1ssdA1 GLY 72 H 0.10 0.22 0.13 -0.55 8.43 8.33 1ssdA1 GLY 72 HA2 0.06 0.04 0.26 -0.51 4.01 3.86 1ssdA1 GLY 72 HA3 0.26 0.20 0.68 -0.51 4.01 4.64 1ssdA1 ALA 73 H -0.22 0.18 0.07 -0.55 8.40 7.89 1ssdA1 ALA 73 HA -0.17 0.08 0.54 -0.75 4.34 4.04 1ssdA1 ALA 73 HB3 -0.25 0.02 0.15 -0.04 1.41 1.28 1ssdA1 PHE 74 H -0.03 0.46 0.00 -0.55 8.34 8.21 1ssdA1 PHE 74 HA -0.15 0.14 0.70 -0.75 4.62 4.56 1ssdA1 PHE 74 HB2 -0.18 0.01 -0.04 -0.04 3.15 2.89 1ssdA1 PHE 74 HB3 -0.44 0.01 -0.02 -0.04 3.06 2.56 1ssdA1 PHE 74 HD2 -0.16 0.00 -0.29 -0.04 7.28 6.80 1ssdA1 PHE 74 HE2 0.06 0.02 -0.10 -0.04 7.38 7.32 1ssdA1 PHE 74 HZ 0.10 0.01 -0.07 -0.04 7.32 7.32 1ssdA1 THR 75 H -0.07 0.16 -0.02 -0.55 8.28 7.80 1ssdA1 THR 75 HA -0.03 0.02 0.40 -0.75 4.39 4.02 1ssdA1 THR 75 HB -0.04 0.02 0.11 -0.04 4.32 4.37 1ssdA1 THR 75 HG23 -0.03 0.01 -0.03 -0.04 1.22 1.13 1ssdA1 GLY 76 H -0.03 0.13 0.19 -0.55 8.43 8.17 1ssdA1 GLY 76 HA2 -0.04 -0.02 0.34 -0.51 4.01 3.78 1ssdA1 GLY 76 HA3 -0.05 0.12 0.55 -0.51 4.01 4.12 1ssdA1 GLU 77 H -0.03 0.41 -0.16 -0.55 8.60 8.27 1ssdA1 GLU 77 HA -0.05 0.12 0.75 -0.75 4.29 4.35 1ssdA1 GLU 77 HB2 -0.09 0.11 -0.02 -0.04 2.09 2.06 1ssdA1 GLU 77 HB3 -0.08 -0.05 -0.01 -0.04 1.99 1.82 1ssdA1 GLU 77 HG2 -0.14 0.07 -0.33 -0.04 2.34 1.91 1ssdA1 GLU 77 HG3 -0.49 -0.04 -0.12 -0.04 2.34 1.64 1ssdA1 ILE 78 H -0.00 0.17 0.17 -0.55 8.25 8.04 1ssdA1 ILE 78 HA 0.02 0.17 0.74 -0.75 4.18 4.35 1ssdA1 ILE 78 HB 0.02 0.03 0.11 -0.04 1.89 2.00 1ssdA1 ILE 78 HG12 0.00 -0.07 0.07 -0.04 1.49 1.45 1ssdA1 ILE 78 HG13 0.02 0.02 -0.12 -0.04 1.21 1.09 1ssdA1 ILE 78 HG23 -0.00 0.01 -0.14 -0.04 0.93 0.75 1ssdA1 ILE 78 HD13 0.01 0.01 0.04 -0.04 0.88 0.90 1ssdA1 SER 79 H 0.03 0.14 0.20 -0.55 8.46 8.28 1ssdA1 SER 79 HA 0.03 0.23 0.87 -0.75 4.49 4.86 1ssdA1 SER 79 HB2 0.06 0.00 0.14 -0.04 3.95 4.12 1ssdA1 SER 79 HB3 0.03 0.13 0.01 -0.04 3.93 4.06 1ssdA1 PRO 80 HA 0.03 0.06 0.58 -0.51 4.44 4.60 1ssdA1 PRO 80 HB2 0.06 0.06 -0.05 -0.04 2.28 2.31 1ssdA1 PRO 80 HB3 0.01 0.12 0.04 -0.04 2.02 2.14 1ssdA1 PRO 80 HG2 0.28 0.11 -0.14 -0.04 2.03 2.24 1ssdA1 PRO 80 HG3 0.07 0.03 0.01 -0.04 2.03 2.10 1ssdA1 PRO 80 HD2 0.18 0.11 0.06 -0.04 3.68 3.99 1ssdA1 PRO 80 HD3 0.05 0.27 0.19 -0.04 3.65 4.12 1ssdA1 ALA 81 H 0.08 0.13 -0.22 -0.55 8.40 7.84 1ssdA1 ALA 81 HA 0.01 0.18 0.44 -0.75 4.34 4.22 1ssdA1 ALA 81 HB3 0.04 0.03 0.09 -0.04 1.41 1.53 1ssdA1 MET 82 H 0.03 0.16 -0.27 -0.55 8.47 7.84 1ssdA1 MET 82 HA 0.02 0.13 0.57 -0.75 4.52 4.48 1ssdA1 MET 82 HB2 0.02 0.08 0.16 -0.04 2.15 2.37 1ssdA1 MET 82 HB3 0.02 0.01 0.05 -0.04 2.03 2.07 1ssdA1 MET 82 HG2 0.02 0.06 0.05 -0.04 2.63 2.72 1ssdA1 MET 82 HG3 0.03 -0.03 0.09 -0.04 2.56 2.61 1ssdA1 MET 82 HE3 0.02 0.03 0.07 -0.04 2.10 2.18 1ssdA1 ILE 83 H 0.02 0.26 -0.09 -0.55 8.25 7.89 1ssdA1 ILE 83 HA 0.03 -0.00 0.42 -0.75 4.18 3.87 1ssdA1 ILE 83 HB 0.02 0.10 0.13 -0.04 1.89 2.11 1ssdA1 ILE 83 HG12 0.03 -0.06 0.02 -0.04 1.49 1.44 1ssdA1 ILE 83 HG13 0.03 0.03 0.03 -0.04 1.21 1.26 1ssdA1 ILE 83 HG23 0.03 0.04 -0.17 -0.04 0.93 0.80 1ssdA1 ILE 83 HD13 0.03 0.00 -0.10 -0.04 0.88 0.77 1ssdA1 LYS 84 H 0.01 0.53 -0.12 -0.55 8.42 8.28 1ssdA1 LYS 84 HA -0.01 0.27 0.45 -0.75 4.32 4.28 1ssdA1 LYS 84 HB2 -0.01 0.07 0.14 -0.04 1.87 2.03 1ssdA1 LYS 84 HB3 -0.01 -0.02 -0.08 -0.04 1.79 1.64 1ssdA1 LYS 84 HG2 -0.04 -0.01 0.02 -0.04 1.46 1.40 1ssdA1 LYS 84 HG3 -0.04 0.01 -0.01 -0.04 1.46 1.38 1ssdA1 LYS 84 HD2 -0.06 0.12 -0.08 -0.04 1.69 1.62 1ssdA1 LYS 84 HD3 -0.04 -0.13 -0.06 -0.04 1.68 1.41 1ssdA1 LYS 84 HE2 -0.03 -0.11 0.01 -0.04 2.99 2.82 1ssdA1 LYS 84 HE3 -0.05 -0.00 0.05 -0.04 2.99 2.95 1ssdA1 ASP 85 H 0.01 0.18 -0.45 -0.55 8.40 7.60 1ssdA1 ASP 85 HA 0.01 0.03 0.39 -0.75 4.63 4.30 1ssdA1 ASP 85 HB2 0.01 0.14 0.22 -0.04 2.71 3.04 1ssdA1 ASP 85 HB3 0.02 0.10 0.19 -0.04 2.70 2.97 1ssdA1 ILE 86 H 0.02 0.31 -0.32 -0.55 8.25 7.71 1ssdA1 ILE 86 HA 0.03 0.17 0.86 -0.75 4.18 4.48 1ssdA1 ILE 86 HB 0.04 -0.05 0.16 -0.04 1.89 2.00 1ssdA1 ILE 86 HG12 0.04 -0.13 -0.01 -0.04 1.49 1.34 1ssdA1 ILE 86 HG13 0.03 0.28 0.10 -0.04 1.21 1.59 1ssdA1 ILE 86 HG23 0.03 -0.01 -0.02 -0.04 0.93 0.90 1ssdA1 ILE 86 HD13 0.05 -0.03 -0.30 -0.04 0.88 0.56 1ssdA1 GLY 87 H 0.02 0.39 -0.37 -0.55 8.43 7.92 1ssdA1 GLY 87 HA2 0.01 0.07 0.29 -0.51 4.01 3.88 1ssdA1 GLY 87 HA3 0.02 0.06 0.36 -0.51 4.01 3.94 1ssdA1 ALA 88 H 0.03 0.14 -0.16 -0.55 8.40 7.86 1ssdA1 ALA 88 HA 0.06 0.09 0.72 -0.75 4.34 4.46 1ssdA1 ALA 88 HB3 0.06 0.01 0.01 -0.04 1.41 1.45 1ssdA1 ALA 89 H 0.14 0.19 0.31 -0.55 8.40 8.49 1ssdA1 ALA 89 HA -0.10 0.24 0.90 -0.75 4.34 4.62 1ssdA1 ALA 89 HB3 -0.13 0.02 0.06 -0.04 1.41 1.32 1ssdA1 TRP 90 H 0.20 0.24 0.27 -0.55 7.97 8.14 1ssdA1 TRP 90 HA 0.01 0.40 0.95 -0.75 4.62 5.22 1ssdA1 TRP 90 HB2 0.01 -0.04 -0.19 -0.04 3.23 2.96 1ssdA1 TRP 90 HB3 0.03 -0.04 -0.17 -0.04 3.23 3.00 1ssdA1 TRP 90 HD1 0.02 -0.07 -0.16 -0.04 7.22 6.96 1ssdA1 TRP 90 HE1 0.06 0.06 -0.10 -0.04 10.20 10.17 1ssdA1 TRP 90 HE3 0.03 -0.05 -0.53 -0.04 7.59 7.00 1ssdA1 TRP 90 HZ2 0.16 0.04 -0.10 -0.04 7.44 7.49 1ssdA1 TRP 90 HZ3 -0.07 0.07 -0.27 -0.04 7.13 6.82 1ssdA1 TRP 90 HH2 0.04 0.07 -0.15 -0.04 7.19 7.11 1ssdA1 VAL 91 H 0.25 0.59 0.23 -0.55 8.24 8.76 1ssdA1 VAL 91 HA 0.11 0.07 0.57 -0.75 4.13 4.13 1ssdA1 VAL 91 HB 0.06 0.03 -0.10 -0.04 2.12 2.06 1ssdA1 VAL 91 HG13 0.04 0.03 -0.16 -0.04 0.97 0.84 1ssdA1 VAL 91 HG23 0.04 -0.01 -0.37 -0.04 0.95 0.57 1ssdA1 ILE 92 H 0.06 0.66 0.12 -0.55 8.25 8.53 1ssdA1 ILE 92 HA 0.08 0.19 0.86 -0.75 4.18 4.55 1ssdA1 ILE 92 HB 0.04 -0.02 0.12 -0.04 1.89 1.99 1ssdA1 ILE 92 HG12 0.04 0.03 -0.07 -0.04 1.49 1.45 1ssdA1 ILE 92 HG13 0.04 0.01 -0.16 -0.04 1.21 1.06 1ssdA1 ILE 92 HG23 0.11 -0.02 -0.13 -0.04 0.93 0.85 1ssdA1 ILE 92 HD13 -0.03 -0.03 -0.11 -0.04 0.88 0.68 1ssdA1 LEU 93 H 0.06 0.70 0.25 -0.55 8.37 8.83 1ssdA1 LEU 93 HA 0.05 0.08 0.87 -0.75 4.35 4.59 1ssdA1 LEU 93 HB2 0.02 0.05 -0.09 -0.04 1.64 1.59 1ssdA1 LEU 93 HB3 0.01 0.01 -0.04 -0.04 1.64 1.58 1ssdA1 LEU 93 HG 0.04 -0.02 -0.65 -0.04 1.64 0.97 1ssdA1 LEU 93 HD13 -0.00 0.02 -0.30 -0.04 0.93 0.60 1ssdA1 LEU 93 HD23 0.02 0.02 -0.05 -0.04 0.89 0.84 1ssdA1 GLY 94 H 0.05 0.16 0.15 -0.55 8.43 8.24 1ssdA1 GLY 94 HA2 0.04 0.02 0.29 -0.51 4.01 3.86 1ssdA1 GLY 94 HA3 0.03 0.19 0.45 -0.51 4.01 4.16 1ssdA1 HIS 95 H 0.15 0.09 -0.31 -0.55 8.41 7.80 1ssdA1 HIS 95 HA 0.02 0.11 0.33 -0.75 4.63 4.34 1ssdA1 HIS 95 HB2 0.03 0.18 0.01 -0.04 3.26 3.44 1ssdA1 HIS 95 HB3 0.05 -0.17 0.01 -0.04 3.20 3.05 1ssdA1 HIS 95 HD2 -0.01 0.11 -0.05 -0.04 6.97 6.98 1ssdA1 HIS 95 HE1 -0.01 0.03 -0.02 -0.04 7.75 7.70 1ssdA1 SER 96 H -0.47 0.19 0.12 -0.55 8.46 7.75 1ssdA1 SER 96 HA 0.16 0.15 0.38 -0.75 4.49 4.43 1ssdA1 SER 96 HB2 -0.12 0.11 0.05 -0.04 3.95 3.95 1ssdA1 SER 96 HB3 -0.23 -0.04 0.11 -0.04 3.93 3.73 1ssdA1 GLU 97 H 0.66 0.08 -0.29 -0.55 8.60 8.50 1ssdA1 GLU 97 HA 0.14 0.07 0.42 -0.75 4.29 4.17 1ssdA1 GLU 97 HB2 0.16 -0.02 0.03 -0.04 2.09 2.22 1ssdA1 GLU 97 HB3 0.20 0.08 -0.06 -0.04 1.99 2.17 1ssdA1 GLU 97 HG2 0.07 0.07 0.00 -0.04 2.34 2.45 1ssdA1 GLU 97 HG3 0.12 -0.01 -0.03 -0.04 2.34 2.37 1ssdA1 ARG 98 H 0.24 0.14 -0.22 -0.55 8.46 8.07 1ssdA1 ARG 98 HA 0.38 0.08 0.50 -0.75 4.34 4.54 1ssdA1 ARG 98 HB2 0.13 0.11 -0.02 -0.04 1.90 2.07 1ssdA1 ARG 98 HB3 0.11 0.02 0.01 -0.04 1.80 1.90 1ssdA1 ARG 98 HG2 0.15 -0.11 0.04 -0.04 1.67 1.71 1ssdA1 ARG 98 HG3 0.08 0.01 0.07 -0.04 1.67 1.79 1ssdA1 ARG 98 HD2 0.08 -0.07 -0.07 -0.04 3.22 3.12 1ssdA1 ARG 98 HD3 0.01 0.12 0.00 -0.04 3.22 3.31 1ssdA1 ARG 99 H 0.15 0.46 -0.29 -0.55 8.46 8.22 1ssdA1 ARG 99 HA -0.02 0.18 0.34 -0.75 4.34 4.09 1ssdA1 ARG 99 HB2 0.15 0.01 0.12 -0.04 1.90 2.14 1ssdA1 ARG 99 HB3 -0.40 -0.04 -0.03 -0.04 1.80 1.29 1ssdA1 ARG 99 HG2 -0.04 0.06 -0.04 -0.04 1.67 1.62 1ssdA1 ARG 99 HG3 0.04 0.02 -0.17 -0.04 1.67 1.52 1ssdA1 ARG 99 HD2 0.09 -0.10 -0.08 -0.04 3.22 3.09 1ssdA1 ARG 99 HD3 -0.01 -0.09 -0.01 -0.04 3.22 3.07 1ssdA1 HIS 100 H 0.20 0.38 -0.05 -0.55 8.41 8.40 1ssdA1 HIS 100 HA 0.00 0.21 0.56 -0.75 4.63 4.64 1ssdA1 HIS 100 HB2 -0.00 0.01 0.05 -0.04 3.26 3.28 1ssdA1 HIS 100 HB3 -0.01 -0.01 0.01 -0.04 3.20 3.15 1ssdA1 HIS 100 HD2 0.01 -0.00 -0.02 -0.04 6.97 6.92 1ssdA1 HIS 100 HE1 0.00 0.07 -0.00 -0.04 7.75 7.77 1ssdA1 VAL 101 H 0.02 0.22 0.13 -0.55 8.24 8.06 1ssdA1 VAL 101 HA -0.18 0.12 0.78 -0.75 4.13 4.10 1ssdA1 VAL 101 HB -0.61 0.16 0.17 -0.04 2.12 1.79 1ssdA1 VAL 101 HG13 -0.74 -0.01 -0.03 -0.04 0.97 0.15 1ssdA1 VAL 101 HG23 -0.10 -0.04 0.06 -0.04 0.95 0.84 1ssdA1 PHE 102 H 0.03 0.19 -0.11 -0.55 8.34 7.89 1ssdA1 PHE 102 HA 0.02 0.18 0.66 -0.75 4.62 4.73 1ssdA1 PHE 102 HB2 0.03 0.02 0.16 -0.04 3.15 3.31 1ssdA1 PHE 102 HB3 0.02 -0.01 0.12 -0.04 3.06 3.14 1ssdA1 PHE 102 HD2 0.02 0.02 -0.10 -0.04 7.28 7.19 1ssdA1 PHE 102 HE2 0.01 -0.03 -0.07 -0.04 7.38 7.24 1ssdA1 PHE 102 HZ 0.01 -0.01 -0.05 -0.04 7.32 7.23 1ssdA1 GLY 103 H 0.05 0.09 -0.43 -0.55 8.43 7.59 1ssdA1 GLY 103 HA2 -0.00 0.08 0.23 -0.51 4.01 3.81 1ssdA1 GLY 103 HA3 0.04 0.03 0.16 -0.51 4.01 3.73 1ssdA1 GLU 104 H 0.07 0.38 -0.09 -0.55 8.60 8.41 1ssdA1 GLU 104 HA 0.03 -0.00 0.46 -0.75 4.29 4.03 1ssdA1 GLU 104 HB2 0.05 -0.07 -0.18 -0.04 2.09 1.85 1ssdA1 GLU 104 HB3 0.03 -0.03 -0.07 -0.04 1.99 1.88 1ssdA1 GLU 104 HG2 0.06 0.03 -0.06 -0.04 2.34 2.33 1ssdA1 GLU 104 HG3 0.10 0.12 -0.11 -0.04 2.34 2.41 1ssdA1 SER 105 H 0.01 0.06 0.23 -0.55 8.46 8.21 1ssdA1 SER 105 HA -0.03 0.22 0.57 -0.75 4.49 4.50 1ssdA1 SER 105 HB2 -0.01 -0.07 0.20 -0.04 3.95 4.03 1ssdA1 SER 105 HB3 -0.00 0.19 0.15 -0.04 3.93 4.23 1ssdA1 ASP 106 H -0.01 0.20 0.19 -0.55 8.40 8.22 1ssdA1 ASP 106 HA -0.01 0.14 0.44 -0.75 4.63 4.45 1ssdA1 ASP 106 HB2 -0.00 -0.01 0.10 -0.04 2.71 2.76 1ssdA1 ASP 106 HB3 -0.00 0.08 0.06 -0.04 2.70 2.79 1ssdA1 GLU 107 H -0.01 0.06 -0.10 -0.55 8.60 8.01 1ssdA1 GLU 107 HA -0.01 0.19 0.48 -0.75 4.29 4.20 1ssdA1 GLU 107 HB2 -0.00 -0.00 0.10 -0.04 2.09 2.15 1ssdA1 GLU 107 HB3 -0.01 -0.01 0.03 -0.04 1.99 1.96 1ssdA1 GLU 107 HG2 -0.01 0.01 0.02 -0.04 2.34 2.32 1ssdA1 GLU 107 HG3 -0.00 0.05 0.03 -0.04 2.34 2.38 1ssdA1 LEU 108 H -0.01 0.04 -0.22 -0.55 8.37 7.63 1ssdA1 LEU 108 HA -0.05 0.11 0.48 -0.75 4.35 4.13 1ssdA1 LEU 108 HB2 -0.00 0.01 0.10 -0.04 1.64 1.70 1ssdA1 LEU 108 HB3 -0.00 0.02 0.10 -0.04 1.64 1.72 1ssdA1 LEU 108 HG -0.02 0.02 -0.28 -0.04 1.64 1.32 1ssdA1 LEU 108 HD13 -0.07 0.00 0.04 -0.04 0.93 0.86 1ssdA1 LEU 108 HD23 0.06 0.00 -0.01 -0.04 0.89 0.90 1ssdA1 ILE 109 H -0.02 0.43 -0.21 -0.55 8.25 7.91 1ssdA1 ILE 109 HA -0.02 0.01 0.46 -0.75 4.18 3.87 1ssdA1 ILE 109 HB -0.01 0.09 0.09 -0.04 1.89 2.02 1ssdA1 ILE 109 HG12 0.01 -0.17 0.02 -0.04 1.49 1.32 1ssdA1 ILE 109 HG13 0.00 -0.03 -0.07 -0.04 1.21 1.07 1ssdA1 ILE 109 HG23 -0.00 0.01 -0.17 -0.04 0.93 0.73 1ssdA1 ILE 109 HD13 0.01 0.02 -0.13 -0.04 0.88 0.74 1ssdA1 GLY 110 H -0.02 0.39 -0.30 -0.55 8.43 7.95 1ssdA1 GLY 110 HA2 -0.03 0.06 0.38 -0.51 4.01 3.90 1ssdA1 GLY 110 HA3 -0.02 0.18 0.29 -0.51 4.01 3.95 1ssdA1 GLN 111 H -0.05 0.46 -0.12 -0.55 8.47 8.22 1ssdA1 GLN 111 HA -0.06 0.07 0.49 -0.75 4.36 4.10 1ssdA1 GLN 111 HB2 -0.10 0.05 0.19 -0.04 2.15 2.24 1ssdA1 GLN 111 HB3 -0.14 -0.03 0.01 -0.04 2.02 1.81 1ssdA1 GLN 111 HG2 -0.06 -0.00 0.05 -0.04 2.40 2.35 1ssdA1 GLN 111 HG3 -0.05 0.03 0.06 -0.04 2.39 2.40 1ssdA1 GLN 111 HE21 -0.03 -0.07 -0.05 -0.04 6.97 6.78 1ssdA1 GLN 111 HE22 -0.03 0.03 -0.02 -0.04 7.69 7.63 1ssdA1 LYS 112 H -0.09 0.45 -0.28 -0.55 8.42 7.96 1ssdA1 LYS 112 HA -0.12 0.00 0.35 -0.75 4.32 3.80 1ssdA1 LYS 112 HB2 -0.05 0.08 0.15 -0.04 1.87 2.01 1ssdA1 LYS 112 HB3 -0.04 -0.05 -0.10 -0.04 1.79 1.56 1ssdA1 LYS 112 HG2 -0.12 0.02 -0.15 -0.04 1.46 1.16 1ssdA1 LYS 112 HG3 -0.18 -0.02 -0.00 -0.04 1.46 1.21 1ssdA1 LYS 112 HD2 -0.03 -0.06 -0.10 -0.04 1.69 1.47 1ssdA1 LYS 112 HD3 -0.01 -0.07 0.06 -0.04 1.68 1.62 1ssdA1 LYS 112 HE2 0.05 -0.04 0.13 -0.04 2.99 3.09 1ssdA1 LYS 112 HE3 0.04 -0.09 -0.03 -0.04 2.99 2.87 1ssdA1 VAL 113 H -0.05 0.44 -0.31 -0.55 8.24 7.77 1ssdA1 VAL 113 HA -0.05 -0.03 0.26 -0.75 4.13 3.56 1ssdA1 VAL 113 HB -0.07 0.20 0.18 -0.04 2.12 2.40 1ssdA1 VAL 113 HG13 -0.14 0.01 -0.22 -0.04 0.97 0.58 1ssdA1 VAL 113 HG23 -0.04 -0.00 -0.06 -0.04 0.95 0.80 1ssdA1 ALA 114 H -0.06 0.41 -0.11 -0.55 8.40 8.10 1ssdA1 ALA 114 HA -0.09 0.13 0.42 -0.75 4.34 4.03 1ssdA1 ALA 114 HB3 -0.05 0.01 0.15 -0.04 1.41 1.48 1ssdA1 HIS 115 H 0.03 0.39 -0.25 -0.55 8.41 8.03 1ssdA1 HIS 115 HA -0.07 0.03 0.47 -0.75 4.63 4.31 1ssdA1 HIS 115 HB2 -0.11 0.11 0.16 -0.04 3.26 3.38 1ssdA1 HIS 115 HB3 -0.11 0.04 0.11 -0.04 3.20 3.20 1ssdA1 HIS 115 HD2 -0.07 0.02 0.06 -0.04 6.97 6.93 1ssdA1 HIS 115 HE1 -0.03 -0.13 -0.26 -0.04 7.75 7.29 1ssdA1 ALA 116 H 0.02 0.56 -0.11 -0.55 8.40 8.32 1ssdA1 ALA 116 HA -0.02 -0.06 0.43 -0.75 4.34 3.94 1ssdA1 ALA 116 HB3 -0.02 0.02 0.00 -0.04 1.41 1.38 1ssdA1 LEU 117 H -0.09 0.57 -0.17 -0.55 8.37 8.13 1ssdA1 LEU 117 HA -0.13 0.26 0.40 -0.75 4.35 4.12 1ssdA1 LEU 117 HB2 -0.13 0.10 0.16 -0.04 1.64 1.73 1ssdA1 LEU 117 HB3 -0.14 -0.10 0.04 -0.04 1.64 1.40 1ssdA1 LEU 117 HG -0.13 0.08 0.02 -0.04 1.64 1.56 1ssdA1 LEU 117 HD13 -0.25 -0.03 -0.05 -0.04 0.93 0.56 1ssdA1 LEU 117 HD23 -0.15 0.06 -0.02 -0.04 0.89 0.74 1ssdA1 ALA 118 H -0.14 0.42 -0.23 -0.55 8.40 7.90 1ssdA1 ALA 118 HA -0.12 -0.00 0.43 -0.75 4.34 3.90 1ssdA1 ALA 118 HB3 -0.18 0.01 0.14 -0.04 1.41 1.34 1ssdA1 GLU 119 H -0.21 0.42 -0.27 -0.55 8.60 7.99 1ssdA1 GLU 119 HA -0.13 0.06 0.54 -0.75 4.29 4.00 1ssdA1 GLU 119 HB2 -0.13 0.06 0.04 -0.04 2.09 2.02 1ssdA1 GLU 119 HB3 -0.09 -0.06 0.02 -0.04 1.99 1.82 1ssdA1 GLU 119 HG2 -0.52 0.12 -0.02 -0.04 2.34 1.88 1ssdA1 GLU 119 HG3 -0.23 -0.16 -0.07 -0.04 2.34 1.83 1ssdA1 GLY 120 H -0.13 0.32 -0.44 -0.55 8.43 7.64 1ssdA1 GLY 120 HA2 -0.12 0.05 0.22 -0.51 4.01 3.65 1ssdA1 GLY 120 HA3 -0.10 0.06 0.45 -0.51 4.01 3.91 1ssdA1 LEU 121 H -0.12 0.28 -0.06 -0.55 8.37 7.92 1ssdA1 LEU 121 HA -0.22 0.17 0.72 -0.75 4.35 4.26 1ssdA1 LEU 121 HB2 -0.09 -0.06 -0.10 -0.04 1.64 1.35 1ssdA1 LEU 121 HB3 -0.09 0.04 -0.17 -0.04 1.64 1.38 1ssdA1 LEU 121 HG -0.07 0.00 -0.14 -0.04 1.64 1.40 1ssdA1 LEU 121 HD13 -0.00 -0.06 -0.14 -0.04 0.93 0.70 1ssdA1 LEU 121 HD23 -0.07 -0.01 -0.25 -0.04 0.89 0.52 1ssdA1 GLY 122 H -0.64 0.58 0.34 -0.55 8.43 8.16 1ssdA1 GLY 122 HA2 -0.39 0.26 0.84 -0.51 4.01 4.21 1ssdA1 GLY 122 HA3 -1.34 -0.02 0.38 -0.51 4.01 2.52 1ssdA1 VAL 123 H 0.07 0.64 0.33 -0.55 8.24 8.73 1ssdA1 VAL 123 HA 0.16 0.21 0.94 -0.75 4.13 4.69 1ssdA1 VAL 123 HB -0.02 0.03 0.08 -0.04 2.12 2.17 1ssdA1 VAL 123 HG13 0.01 -0.05 -0.28 -0.04 0.97 0.61 1ssdA1 VAL 123 HG23 -0.04 0.04 -0.30 -0.04 0.95 0.61 1ssdA1 ILE 124 H 0.18 0.51 0.19 -0.55 8.25 8.58 1ssdA1 ILE 124 HA 0.02 0.35 0.91 -0.75 4.18 4.71 1ssdA1 ILE 124 HB 0.07 -0.12 0.14 -0.04 1.89 1.94 1ssdA1 ILE 124 HG12 -0.21 0.07 -0.14 -0.04 1.49 1.17 1ssdA1 ILE 124 HG13 0.10 -0.00 -0.34 -0.04 1.21 0.93 1ssdA1 ILE 124 HG23 -0.00 -0.01 -0.21 -0.04 0.93 0.66 1ssdA1 ILE 124 HD13 -0.03 -0.02 -0.21 -0.04 0.88 0.58 1ssdA1 ALA 125 H 0.03 0.42 0.01 -0.55 8.40 8.32 1ssdA1 ALA 125 HA 0.03 0.19 0.85 -0.75 4.34 4.65 1ssdA1 ALA 125 HB3 0.02 0.01 -0.02 -0.04 1.41 1.37 1ssdA1 CYS 126 H 0.02 0.52 0.27 -0.55 8.50 8.77 1ssdA1 CYS 126 HA -0.00 0.32 0.95 -0.75 4.58 5.09 1ssdA1 CYS 126 HB2 -0.04 0.07 -0.37 -0.04 2.97 2.59 1ssdA1 CYS 126 HB3 -0.13 -0.06 -0.03 -0.04 2.97 2.70 1ssdA1 ILE 127 H 0.02 0.61 0.41 -0.55 8.25 8.75 1ssdA1 ILE 127 HA 0.03 0.14 0.77 -0.75 4.18 4.36 1ssdA1 ILE 127 HB 0.07 -0.08 0.06 -0.04 1.89 1.90 1ssdA1 ILE 127 HG12 0.11 0.11 -0.11 -0.04 1.49 1.55 1ssdA1 ILE 127 HG13 0.22 -0.12 0.02 -0.04 1.21 1.29 1ssdA1 ILE 127 HG23 0.03 0.02 -0.33 -0.04 0.93 0.60 1ssdA1 ILE 127 HD13 0.12 -0.01 -0.10 -0.04 0.88 0.85 1ssdA1 GLY 128 H 0.07 0.23 0.16 -0.55 8.43 8.34 1ssdA1 GLY 128 HA2 0.18 -0.03 0.26 -0.51 4.01 3.91 1ssdA1 GLY 128 HA3 -0.11 0.43 0.68 -0.51 4.01 4.49 1ssdA1 GLU 129 H 0.17 0.13 0.19 -0.55 8.60 8.53 1ssdA1 GLU 129 HA 0.11 0.18 0.70 -0.75 4.29 4.53 1ssdA1 GLU 129 HB2 0.10 -0.00 0.06 -0.04 2.09 2.21 1ssdA1 GLU 129 HB3 0.14 0.06 0.08 -0.04 1.99 2.23 1ssdA1 GLU 129 HG2 0.32 0.05 -0.27 -0.04 2.34 2.40 1ssdA1 GLU 129 HG3 0.17 -0.02 -0.07 -0.04 2.34 2.38 1ssdA1 LYS 130 H 0.10 0.17 0.21 -0.55 8.42 8.34 1ssdA1 LYS 130 HA 0.10 0.12 0.74 -0.75 4.32 4.53 1ssdA1 LYS 130 HB2 0.05 -0.06 0.11 -0.04 1.87 1.94 1ssdA1 LYS 130 HB3 0.02 -0.03 0.15 -0.04 1.79 1.89 1ssdA1 LYS 130 HG2 -0.16 0.07 0.05 -0.04 1.46 1.38 1ssdA1 LYS 130 HG3 -0.01 0.02 0.04 -0.04 1.46 1.47 1ssdA1 LYS 130 HD2 0.37 0.09 0.02 -0.04 1.69 2.13 1ssdA1 LYS 130 HD3 0.11 -0.06 0.04 -0.04 1.68 1.73 1ssdA1 LYS 130 HE2 0.08 0.01 0.02 -0.04 2.99 3.05 1ssdA1 LYS 130 HE3 0.22 0.10 0.01 -0.04 2.99 3.29 1ssdA1 LEU 131 H 0.07 0.25 0.15 -0.55 8.37 8.30 1ssdA1 LEU 131 HA -0.48 0.08 0.33 -0.75 4.35 3.53 1ssdA1 LEU 131 HB2 -0.08 0.04 0.12 -0.04 1.64 1.67 1ssdA1 LEU 131 HB3 -0.07 0.03 0.11 -0.04 1.64 1.67 1ssdA1 LEU 131 HG -0.22 0.00 -0.22 -0.04 1.64 1.16 1ssdA1 LEU 131 HD13 -0.66 0.00 0.03 -0.04 0.93 0.26 1ssdA1 LEU 131 HD23 -0.12 0.03 -0.01 -0.04 0.89 0.75 1ssdA1 ASP 132 H -0.04 0.08 -0.16 -0.55 8.40 7.73 1ssdA1 ASP 132 HA -0.08 0.16 0.46 -0.75 4.63 4.41 1ssdA1 ASP 132 HB2 -0.03 0.09 0.03 -0.04 2.71 2.77 1ssdA1 ASP 132 HB3 -0.03 0.05 0.07 -0.04 2.70 2.75 1ssdA1 GLU 133 H -0.01 0.05 -0.34 -0.55 8.60 7.75 1ssdA1 GLU 133 HA -0.01 0.14 0.47 -0.75 4.29 4.14 1ssdA1 GLU 133 HB2 0.04 0.02 0.13 -0.04 2.09 2.24 1ssdA1 GLU 133 HB3 0.02 0.03 -0.09 -0.04 1.99 1.91 1ssdA1 GLU 133 HG2 0.02 0.09 0.00 -0.04 2.34 2.41 1ssdA1 GLU 133 HG3 0.02 -0.04 -0.03 -0.04 2.34 2.25 1ssdA1 ARG 134 H -0.07 0.42 -0.10 -0.55 8.46 8.16 1ssdA1 ARG 134 HA -0.03 -0.05 0.42 -0.75 4.34 3.93 1ssdA1 ARG 134 HB2 0.01 -0.06 0.03 -0.04 1.90 1.84 1ssdA1 ARG 134 HB3 -0.42 0.07 0.08 -0.04 1.80 1.49 1ssdA1 ARG 134 HG2 -0.27 0.08 -0.26 -0.04 1.67 1.18 1ssdA1 ARG 134 HG3 -0.07 -0.04 0.03 -0.04 1.67 1.55 1ssdA1 ARG 134 HD2 -0.50 0.01 -0.05 -0.04 3.22 2.64 1ssdA1 ARG 134 HD3 -0.04 0.04 -0.04 -0.04 3.22 3.14 1ssdA1 GLU 135 H -0.16 0.43 -0.21 -0.55 8.60 8.12 1ssdA1 GLU 135 HA -0.12 0.11 0.48 -0.75 4.29 4.01 1ssdA1 GLU 135 HB2 -0.11 0.01 0.11 -0.04 2.09 2.06 1ssdA1 GLU 135 HB3 -0.19 -0.02 0.08 -0.04 1.99 1.82 1ssdA1 GLU 135 HG2 -0.12 0.03 0.14 -0.04 2.34 2.34 1ssdA1 GLU 135 HG3 -0.08 0.06 -0.12 -0.04 2.34 2.15 1ssdA1 ALA 136 H -0.06 0.20 -0.39 -0.55 8.40 7.60 1ssdA1 ALA 136 HA -0.03 0.13 0.61 -0.75 4.34 4.28 1ssdA1 ALA 136 HB3 -0.02 -0.00 0.14 -0.04 1.41 1.48 1ssdA1 GLY 137 H -0.04 0.29 -0.53 -0.55 8.43 7.60 1ssdA1 GLY 137 HA2 -0.03 0.05 0.31 -0.51 4.01 3.83 1ssdA1 GLY 137 HA3 -0.02 0.16 0.55 -0.51 4.01 4.19 1ssdA1 ILE 138 H -0.02 0.38 -0.14 -0.55 8.25 7.92 1ssdA1 ILE 138 HA -0.03 0.21 0.74 -0.75 4.18 4.35 1ssdA1 ILE 138 HB -0.01 -0.11 0.17 -0.04 1.89 1.89 1ssdA1 ILE 138 HG12 -0.01 0.10 -0.00 -0.04 1.49 1.53 1ssdA1 ILE 138 HG13 -0.01 -0.10 -0.05 -0.04 1.21 1.01 1ssdA1 ILE 138 HG23 -0.01 0.07 -0.12 -0.04 0.93 0.83 1ssdA1 ILE 138 HD13 0.00 -0.00 -0.00 -0.04 0.88 0.84 1ssdA1 THR 139 H -0.03 0.29 -0.30 -0.55 8.28 7.69 1ssdA1 THR 139 HA 0.01 -0.02 0.31 -0.75 4.39 3.94 1ssdA1 THR 139 HB -0.03 0.06 0.06 -0.04 4.32 4.37 1ssdA1 THR 139 HG23 0.05 -0.00 -0.10 -0.04 1.22 1.12 1ssdA1 GLU 140 H -0.14 0.20 -0.17 -0.55 8.60 7.95 1ssdA1 GLU 140 HA -0.62 0.09 0.32 -0.75 4.29 3.32 1ssdA1 GLU 140 HB2 -0.18 0.03 0.05 -0.04 2.09 1.95 1ssdA1 GLU 140 HB3 -0.63 0.08 -0.02 -0.04 1.99 1.39 1ssdA1 GLU 140 HG2 -0.09 0.10 0.00 -0.04 2.34 2.30 1ssdA1 GLU 140 HG3 -0.24 -0.03 -0.04 -0.04 2.34 2.00 1ssdA1 LYS 141 H -0.12 0.09 -0.22 -0.55 8.42 7.61 1ssdA1 LYS 141 HA -0.01 0.11 0.39 -0.75 4.32 4.06 1ssdA1 LYS 141 HB2 -0.01 0.01 0.10 -0.04 1.87 1.93 1ssdA1 LYS 141 HB3 -0.02 0.08 0.09 -0.04 1.79 1.90 1ssdA1 LYS 141 HG2 0.03 -0.01 0.03 -0.04 1.46 1.47 1ssdA1 LYS 141 HG3 0.03 0.04 0.02 -0.04 1.46 1.51 1ssdA1 LYS 141 HD2 0.00 -0.01 -0.06 -0.04 1.69 1.58 1ssdA1 LYS 141 HD3 0.02 -0.02 -0.10 -0.04 1.68 1.54 1ssdA1 LYS 141 HE2 0.02 0.02 -0.01 -0.04 2.99 2.99 1ssdA1 LYS 141 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 1ssdA1 VAL 142 H -0.08 0.38 -0.30 -0.55 8.24 7.70 1ssdA1 VAL 142 HA -0.01 0.08 0.35 -0.75 4.13 3.79 1ssdA1 VAL 142 HB -0.00 0.07 0.11 -0.04 2.12 2.25 1ssdA1 VAL 142 HG13 0.04 -0.03 -0.13 -0.04 0.97 0.81 1ssdA1 VAL 142 HG23 0.01 0.02 0.03 -0.04 0.95 0.96 1ssdA1 VAL 143 H -0.14 0.51 -0.03 -0.55 8.24 8.03 1ssdA1 VAL 143 HA -0.01 0.01 0.50 -0.75 4.13 3.88 1ssdA1 VAL 143 HB 0.01 0.02 0.00 -0.04 2.12 2.11 1ssdA1 VAL 143 HG13 0.10 0.01 -0.02 -0.04 0.97 1.02 1ssdA1 VAL 143 HG23 -0.31 0.05 -0.03 -0.04 0.95 0.62 1ssdA1 PHE 144 H -0.22 0.51 -0.23 -0.55 8.34 7.85 1ssdA1 PHE 144 HA -0.73 0.08 0.51 -0.75 4.62 3.73 1ssdA1 PHE 144 HB2 -0.10 0.10 0.11 -0.04 3.15 3.23 1ssdA1 PHE 144 HB3 -0.27 -0.00 0.01 -0.04 3.06 2.76 1ssdA1 PHE 144 HD2 -0.14 -0.04 -0.13 -0.04 7.28 6.92 1ssdA1 PHE 144 HE2 0.08 -0.02 -0.15 -0.04 7.38 7.26 1ssdA1 PHE 144 HZ 0.12 0.01 -0.06 -0.04 7.32 7.35 1ssdA1 GLU 145 H -0.01 0.36 -0.23 -0.55 8.60 8.18 1ssdA1 GLU 145 HA 0.01 0.06 0.38 -0.75 4.29 3.99 1ssdA1 GLU 145 HB2 0.01 0.25 0.24 -0.04 2.09 2.55 1ssdA1 GLU 145 HB3 -0.00 -0.02 0.04 -0.04 1.99 1.97 1ssdA1 GLU 145 HG2 0.02 -0.05 0.01 -0.04 2.34 2.28 1ssdA1 GLU 145 HG3 0.04 0.01 0.06 -0.04 2.34 2.41 1ssdA1 GLN 146 H -0.04 0.44 -0.15 -0.55 8.47 8.18 1ssdA1 GLN 146 HA -0.02 0.00 0.48 -0.75 4.36 4.07 1ssdA1 GLN 146 HB2 -0.01 0.05 0.16 -0.04 2.15 2.31 1ssdA1 GLN 146 HB3 -0.00 0.03 0.04 -0.04 2.02 2.05 1ssdA1 GLN 146 HG2 0.00 -0.05 0.08 -0.04 2.40 2.38 1ssdA1 GLN 146 HG3 0.00 0.17 0.14 -0.04 2.39 2.67 1ssdA1 GLN 146 HE21 0.09 0.11 0.09 -0.04 6.97 7.22 1ssdA1 GLN 146 HE22 0.02 -0.03 0.04 -0.04 7.69 7.69 1ssdA1 THR 147 H -0.17 0.45 -0.29 -0.55 8.28 7.72 1ssdA1 THR 147 HA -0.07 0.05 0.47 -0.75 4.39 4.09 1ssdA1 THR 147 HB -0.82 0.07 0.13 -0.04 4.32 3.65 1ssdA1 THR 147 HG23 -0.23 -0.01 -0.06 -0.04 1.22 0.89 1ssdA1 LYS 148 H -0.22 0.49 -0.28 -0.55 8.42 7.84 1ssdA1 LYS 148 HA 0.18 0.06 0.39 -0.75 4.32 4.20 1ssdA1 LYS 148 HB2 0.07 0.09 0.10 -0.04 1.87 2.09 1ssdA1 LYS 148 HB3 0.04 0.08 0.11 -0.04 1.79 1.98 1ssdA1 LYS 148 HG2 0.14 -0.03 -0.14 -0.04 1.46 1.39 1ssdA1 LYS 148 HG3 0.31 0.02 0.02 -0.04 1.46 1.78 1ssdA1 LYS 148 HD2 0.16 -0.01 -0.03 -0.04 1.69 1.77 1ssdA1 LYS 148 HD3 0.09 -0.03 -0.04 -0.04 1.68 1.66 1ssdA1 LYS 148 HE2 0.10 0.02 -0.02 -0.04 2.99 3.06 1ssdA1 LYS 148 HE3 0.08 -0.04 -0.02 -0.04 2.99 2.97 1ssdA1 ALA 149 H -0.01 0.35 -0.22 -0.55 8.40 7.98 1ssdA1 ALA 149 HA 0.03 0.05 0.42 -0.75 4.34 4.09 1ssdA1 ALA 149 HB3 0.00 0.03 0.03 -0.04 1.41 1.44 1ssdA1 ILE 150 H 0.02 0.25 -0.50 -0.55 8.25 7.46 1ssdA1 ILE 150 HA -0.02 0.06 0.54 -0.75 4.18 4.00 1ssdA1 ILE 150 HB 0.05 0.12 0.13 -0.04 1.89 2.14 1ssdA1 ILE 150 HG12 -0.02 -0.04 -0.11 -0.04 1.49 1.28 1ssdA1 ILE 150 HG13 -0.00 -0.05 -0.14 -0.04 1.21 0.98 1ssdA1 ILE 150 HG23 -0.04 -0.01 -0.18 -0.04 0.93 0.66 1ssdA1 ILE 150 HD13 0.02 0.01 -0.16 -0.04 0.88 0.70 1ssdA1 ALA 151 H 0.18 0.60 0.03 -0.55 8.40 8.67 1ssdA1 ALA 151 HA 0.25 0.01 0.27 -0.75 4.34 4.12 1ssdA1 ALA 151 HB3 0.60 0.01 0.06 -0.04 1.41 2.04 1ssdA1 ASP 152 H 0.12 0.40 -0.40 -0.55 8.40 7.97 1ssdA1 ASP 152 HA 0.10 0.07 0.41 -0.75 4.63 4.46 1ssdA1 ASP 152 HB2 0.06 0.05 0.01 -0.04 2.71 2.79 1ssdA1 ASP 152 HB3 0.05 -0.07 0.03 -0.04 2.70 2.67 1ssdA1 ASN 153 H -0.01 0.39 -0.57 -0.55 8.53 7.80 1ssdA1 ASN 153 HA -0.03 0.13 0.76 -0.75 4.76 4.86 1ssdA1 ASN 153 HB2 -0.06 0.11 0.09 -0.04 2.88 2.98 1ssdA1 ASN 153 HB3 -0.06 -0.12 0.17 -0.04 2.79 2.74 1ssdA1 ASN 153 HD21 -0.01 -0.14 -0.09 -0.04 7.03 6.76 1ssdA1 ASN 153 HD22 -0.01 0.49 0.06 -0.04 7.74 8.23 1ssdA1 VAL 154 H -0.11 0.36 -0.20 -0.55 8.24 7.73 1ssdA1 VAL 154 HA -0.29 0.11 0.88 -0.75 4.13 4.08 1ssdA1 VAL 154 HB -0.78 0.06 0.04 -0.04 2.12 1.41 1ssdA1 VAL 154 HG13 -1.34 -0.01 -0.44 -0.04 0.97 -0.86 1ssdA1 VAL 154 HG23 -0.71 0.06 -0.21 -0.04 0.95 0.05 1ssdA1 LYS 155 H -0.16 0.17 0.03 -0.55 8.42 7.92 1ssdA1 LYS 155 HA -0.02 0.18 0.74 -0.75 4.32 4.47 1ssdA1 LYS 155 HB2 -0.07 0.00 0.05 -0.04 1.87 1.81 1ssdA1 LYS 155 HB3 -0.03 -0.02 0.02 -0.04 1.79 1.73 1ssdA1 LYS 155 HG2 -0.06 0.04 -0.05 -0.04 1.46 1.34 1ssdA1 LYS 155 HG3 -0.04 -0.00 -0.01 -0.04 1.46 1.36 1ssdA1 LYS 155 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 1ssdA1 LYS 155 HD3 -0.02 0.08 -0.14 -0.04 1.68 1.56 1ssdA1 LYS 155 HE2 -0.02 0.05 -0.10 -0.04 2.99 2.88 1ssdA1 LYS 155 HE3 -0.03 -0.01 -0.04 -0.04 2.99 2.87 1ssdA1 ASP 156 H -0.18 0.14 -0.02 -0.55 8.40 7.79 1ssdA1 ASP 156 HA 0.05 0.15 0.89 -0.75 4.63 4.97 1ssdA1 ASP 156 HB2 -0.02 0.07 -0.16 -0.04 2.71 2.56 1ssdA1 ASP 156 HB3 -0.07 0.05 0.08 -0.04 2.70 2.72 1ssdA1 TRP 157 H 0.31 0.22 0.06 -0.55 7.97 8.01 1ssdA1 TRP 157 HA 0.01 0.11 0.25 -0.75 4.62 4.24 1ssdA1 TRP 157 HB2 0.01 -0.01 0.02 -0.04 3.23 3.21 1ssdA1 TRP 157 HB3 0.02 0.09 0.01 -0.04 3.23 3.31 1ssdA1 TRP 157 HD1 0.02 0.04 -0.11 -0.04 7.22 7.12 1ssdA1 TRP 157 HE1 0.05 0.13 -0.06 -0.04 10.20 10.27 1ssdA1 TRP 157 HE3 0.03 0.05 -0.05 -0.04 7.59 7.58 1ssdA1 TRP 157 HZ2 0.13 0.02 -0.01 -0.04 7.44 7.54 1ssdA1 TRP 157 HZ3 0.05 -0.02 -0.13 -0.04 7.13 6.99 1ssdA1 TRP 157 HH2 0.10 -0.03 -0.09 -0.04 7.19 7.13 1ssdA1 SER 158 H 0.11 0.04 -0.28 -0.55 8.46 7.78 1ssdA1 SER 158 HA 0.11 0.14 0.37 -0.75 4.49 4.35 1ssdA1 SER 158 HB2 0.04 0.06 0.02 -0.04 3.95 4.04 1ssdA1 SER 158 HB3 0.06 -0.03 0.05 -0.04 3.93 3.97 1ssdA1 LYS 159 H -0.01 0.15 -0.39 -0.55 8.42 7.62 1ssdA1 LYS 159 HA -0.06 0.18 0.63 -0.75 4.32 4.32 1ssdA1 LYS 159 HB2 -0.11 0.03 0.05 -0.04 1.87 1.80 1ssdA1 LYS 159 HB3 -0.20 0.03 0.18 -0.04 1.79 1.76 1ssdA1 LYS 159 HG2 -0.11 0.01 -0.18 -0.04 1.46 1.14 1ssdA1 LYS 159 HG3 -0.11 -0.03 -0.09 -0.04 1.46 1.19 1ssdA1 LYS 159 HD2 -0.22 0.11 -0.29 -0.04 1.69 1.25 1ssdA1 LYS 159 HD3 -0.40 -0.08 -0.09 -0.04 1.68 1.08 1ssdA1 LYS 159 HE2 -0.26 0.03 -0.02 -0.04 2.99 2.70 1ssdA1 LYS 159 HE3 -0.15 -0.05 -0.05 -0.04 2.99 2.70 1ssdA1 VAL 160 H 0.09 0.48 -0.36 -0.55 8.24 7.90 1ssdA1 VAL 160 HA 0.05 0.18 1.05 -0.75 4.13 4.66 1ssdA1 VAL 160 HB 0.18 0.08 0.06 -0.04 2.12 2.40 1ssdA1 VAL 160 HG13 0.02 -0.04 -0.25 -0.04 0.97 0.66 1ssdA1 VAL 160 HG23 -0.29 -0.02 -0.17 -0.04 0.95 0.43 1ssdA1 VAL 161 H 0.07 0.59 0.36 -0.55 8.24 8.70 1ssdA1 VAL 161 HA -0.04 0.25 0.93 -0.75 4.13 4.52 1ssdA1 VAL 161 HB -0.27 -0.07 0.09 -0.04 2.12 1.83 1ssdA1 VAL 161 HG13 -0.56 -0.02 -0.27 -0.04 0.97 0.08 1ssdA1 VAL 161 HG23 -0.42 0.00 -0.23 -0.04 0.95 0.26 1ssdA1 LEU 162 H 0.02 0.59 0.24 -0.55 8.37 8.67 1ssdA1 LEU 162 HA 0.06 0.19 0.83 -0.75 4.35 4.68 1ssdA1 LEU 162 HB2 0.07 0.10 0.18 -0.04 1.64 1.95 1ssdA1 LEU 162 HB3 0.10 -0.08 -0.07 -0.04 1.64 1.54 1ssdA1 LEU 162 HG 0.26 0.04 -0.10 -0.04 1.64 1.80 1ssdA1 LEU 162 HD13 0.14 -0.01 -0.09 -0.04 0.93 0.94 1ssdA1 LEU 162 HD23 0.16 -0.01 -0.08 -0.04 0.89 0.92 1ssdA1 ALA 163 H 0.03 0.76 0.21 -0.55 8.40 8.86 1ssdA1 ALA 163 HA 0.03 0.27 0.83 -0.75 4.34 4.72 1ssdA1 ALA 163 HB3 -0.01 -0.03 -0.17 -0.04 1.41 1.15 1ssdA1 TYR 164 H 0.24 0.61 0.18 -0.55 8.29 8.78 1ssdA1 TYR 164 HA 0.03 0.17 0.91 -0.75 4.56 4.91 1ssdA1 TYR 164 HB2 0.16 0.02 0.01 -0.04 3.06 3.21 1ssdA1 TYR 164 HB3 0.34 0.07 0.15 -0.04 2.98 3.50 1ssdA1 TYR 164 HD2 0.09 0.04 -0.07 -0.04 7.15 7.17 1ssdA1 TYR 164 HE2 0.04 -0.09 -0.03 -0.04 6.85 6.73 1ssdA1 GLU 165 H -0.35 0.71 0.32 -0.55 8.60 8.74 1ssdA1 GLU 165 HA -0.58 0.42 0.93 -0.75 4.29 4.31 1ssdA1 GLU 165 HB2 -0.32 -0.04 0.06 -0.04 2.09 1.75 1ssdA1 GLU 165 HB3 -0.35 -0.05 -0.18 -0.04 1.99 1.36 1ssdA1 GLU 165 HG2 -0.30 0.04 -0.12 -0.04 2.34 1.91 1ssdA1 GLU 165 HG3 -0.22 0.06 -0.38 -0.04 2.34 1.76 1ssdA1 PRO 166 HA -0.29 -0.02 0.64 -0.51 4.44 4.26 1ssdA1 PRO 166 HB2 -1.46 -0.07 0.06 -0.04 2.28 0.77 1ssdA1 PRO 166 HB3 -0.24 0.03 0.12 -0.04 2.02 1.89 1ssdA1 PRO 166 HG2 -0.48 0.03 0.14 -0.04 2.03 1.67 1ssdA1 PRO 166 HG3 -0.14 0.06 0.08 -0.04 2.03 2.00 1ssdA1 PRO 166 HD2 -0.53 0.22 0.33 -0.04 3.68 3.66 1ssdA1 PRO 166 HD3 -0.71 0.24 0.14 -0.04 3.65 3.28 1ssdA1 VAL 167 H -0.11 0.41 0.19 -0.55 8.24 8.18 1ssdA1 VAL 167 HA -0.19 0.04 0.32 -0.75 4.13 3.55 1ssdA1 VAL 167 HB -0.05 -0.06 0.07 -0.04 2.12 2.05 1ssdA1 VAL 167 HG13 -0.24 0.00 -0.07 -0.04 0.97 0.63 1ssdA1 VAL 167 HG23 -0.24 0.01 -0.11 -0.04 0.95 0.58 1ssdA1 TRP 168 H 0.16 0.12 -0.15 -0.55 7.97 7.55 1ssdA1 TRP 168 HA -0.06 0.16 0.54 -0.75 4.62 4.51 1ssdA1 TRP 168 HB2 -0.06 0.10 0.08 -0.04 3.23 3.31 1ssdA1 TRP 168 HB3 -0.06 -0.16 0.10 -0.04 3.23 3.08 1ssdA1 TRP 168 HD1 -0.04 -0.03 -0.14 -0.04 7.22 6.97 1ssdA1 TRP 168 HE1 0.03 -0.02 -0.08 -0.04 10.20 10.10 1ssdA1 TRP 168 HE3 -0.07 0.04 -0.19 -0.04 7.59 7.34 1ssdA1 TRP 168 HZ2 0.09 -0.01 -0.05 -0.04 7.44 7.44 1ssdA1 TRP 168 HZ3 0.16 0.05 -0.16 -0.04 7.13 7.14 1ssdA1 TRP 168 HH2 0.15 -0.01 -0.08 -0.04 7.19 7.21 1ssdA1 ALA 169 H -0.55 0.45 -0.51 -0.55 8.40 7.25 1ssdA1 ALA 169 HA -0.17 0.33 0.79 -0.75 4.34 4.54 1ssdA1 ALA 169 HB3 -0.51 0.04 0.11 -0.04 1.41 1.01 1ssdA1 ILE 170 H -0.18 0.32 -0.13 -0.55 8.25 7.72 1ssdA1 ILE 170 HA -0.09 -0.14 0.65 -0.75 4.18 3.84 1ssdA1 ILE 170 HB -0.07 0.20 0.19 -0.04 1.89 2.17 1ssdA1 ILE 170 HG12 -0.16 -0.08 -0.07 -0.04 1.49 1.14 1ssdA1 ILE 170 HG13 -0.20 0.11 -0.07 -0.04 1.21 1.01 1ssdA1 ILE 170 HG23 0.02 -0.02 -0.09 -0.04 0.93 0.80 1ssdA1 ILE 170 HD13 -0.12 -0.01 -0.05 -0.04 0.88 0.66 1ssdA1 GLY 171 H -0.03 0.04 0.26 -0.55 8.43 8.16 1ssdA1 GLY 171 HA2 0.00 -0.05 0.34 -0.51 4.01 3.79 1ssdA1 GLY 171 HA3 0.00 0.11 0.25 -0.51 4.01 3.87 1ssdA1 THR 172 H 0.02 0.13 -0.39 -0.55 8.28 7.50 1ssdA1 THR 172 HA 0.05 0.23 0.78 -0.75 4.39 4.69 1ssdA1 THR 172 HB 0.13 -0.01 -0.01 -0.04 4.32 4.39 1ssdA1 THR 172 HG23 0.06 -0.00 0.05 -0.04 1.22 1.29 1ssdA1 GLY 173 H 0.04 -0.07 -0.09 -0.55 8.43 7.76 1ssdA1 GLY 173 HA2 0.03 -0.06 0.25 -0.51 4.01 3.72 1ssdA1 GLY 173 HA3 0.06 0.13 0.46 -0.51 4.01 4.15 1ssdA1 TYR 174 H 0.13 0.06 -0.25 -0.55 8.29 7.68 1ssdA1 TYR 174 HA 0.04 0.15 0.84 -0.75 4.56 4.84 1ssdA1 TYR 174 HB2 0.07 0.13 -0.29 -0.04 3.06 2.93 1ssdA1 TYR 174 HB3 0.09 0.00 0.01 -0.04 2.98 3.05 1ssdA1 TYR 174 HD2 0.13 -0.02 -0.25 -0.04 7.15 6.97 1ssdA1 TYR 174 HE2 0.24 -0.05 -0.08 -0.04 6.85 6.92 1ssdA1 SER 175 H -0.22 0.17 0.11 -0.55 8.46 7.98 1ssdA1 SER 175 HA 0.01 0.16 0.89 -0.75 4.49 4.79 1ssdA1 SER 175 HB2 0.17 0.14 0.10 -0.04 3.95 4.33 1ssdA1 SER 175 HB3 0.00 -0.00 0.05 -0.04 3.93 3.95 1ssdA1 LEU 176 H 0.07 0.13 0.11 -0.55 8.37 8.13 1ssdA1 LEU 176 HA 0.12 0.02 0.60 -0.75 4.35 4.34 1ssdA1 LEU 176 HB2 -0.14 0.03 0.01 -0.04 1.64 1.50 1ssdA1 LEU 176 HB3 0.03 -0.06 0.01 -0.04 1.64 1.58 1ssdA1 LEU 176 HG 0.10 0.04 0.08 -0.04 1.64 1.81 1ssdA1 LEU 176 HD13 0.23 -0.00 -0.12 -0.04 0.93 1.00 1ssdA1 LEU 176 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.84 1ssdA1 THR 177 H 0.05 0.06 0.16 -0.55 8.28 8.00 1ssdA1 THR 177 HA -0.04 0.23 0.63 -0.75 4.39 4.45 1ssdA1 THR 177 HB -0.00 0.09 0.17 -0.04 4.32 4.54 1ssdA1 THR 177 HG23 0.03 0.04 0.09 -0.04 1.22 1.34 1ssdA1 PRO 178 HA -0.05 0.11 0.46 -0.51 4.44 4.45 1ssdA1 PRO 178 HB2 0.01 0.01 0.02 -0.04 2.28 2.27 1ssdA1 PRO 178 HB3 0.01 0.23 -0.00 -0.04 2.02 2.22 1ssdA1 PRO 178 HG2 0.00 0.08 0.04 -0.04 2.03 2.10 1ssdA1 PRO 178 HG3 -0.00 0.07 -0.05 -0.04 2.03 2.00 1ssdA1 PRO 178 HD2 -0.01 0.07 0.21 -0.04 3.68 3.91 1ssdA1 PRO 178 HD3 -0.03 0.20 0.20 -0.04 3.65 3.97 1ssdA1 GLN 179 H 0.00 0.12 -0.21 -0.55 8.47 7.84 1ssdA1 GLN 179 HA 0.01 0.14 0.39 -0.75 4.36 4.14 1ssdA1 GLN 179 HB2 0.02 -0.05 0.04 -0.04 2.15 2.11 1ssdA1 GLN 179 HB3 0.02 0.06 -0.01 -0.04 2.02 2.04 1ssdA1 GLN 179 HG2 0.01 0.05 0.01 -0.04 2.40 2.44 1ssdA1 GLN 179 HG3 0.01 0.06 0.01 -0.04 2.39 2.43 1ssdA1 GLN 179 HE21 0.01 0.04 0.05 -0.04 6.97 7.03 1ssdA1 GLN 179 HE22 0.02 -0.01 0.04 -0.04 7.69 7.69 1ssdA1 GLN 180 H 0.01 0.08 -0.24 -0.55 8.47 7.77 1ssdA1 GLN 180 HA 0.03 0.10 0.46 -0.75 4.36 4.20 1ssdA1 GLN 180 HB2 0.06 0.02 0.14 -0.04 2.15 2.33 1ssdA1 GLN 180 HB3 0.12 0.01 0.02 -0.04 2.02 2.13 1ssdA1 GLN 180 HG2 0.08 0.06 0.03 -0.04 2.40 2.53 1ssdA1 GLN 180 HG3 0.06 -0.05 0.05 -0.04 2.39 2.41 1ssdA1 GLN 180 HE21 0.17 0.04 0.01 -0.04 6.97 7.14 1ssdA1 GLN 180 HE22 0.10 0.03 0.01 -0.04 7.69 7.79 1ssdA1 ALA 181 H -0.07 0.50 -0.20 -0.55 8.40 8.09 1ssdA1 ALA 181 HA -0.13 0.01 0.48 -0.75 4.34 3.94 1ssdA1 ALA 181 HB3 -0.30 0.04 0.04 -0.04 1.41 1.15 1ssdA1 GLN 182 H -0.04 0.62 -0.06 -0.55 8.47 8.45 1ssdA1 GLN 182 HA 0.07 0.01 0.42 -0.75 4.36 4.11 1ssdA1 GLN 182 HB2 0.05 0.04 0.15 -0.04 2.15 2.35 1ssdA1 GLN 182 HB3 0.02 0.09 0.18 -0.04 2.02 2.27 1ssdA1 GLN 182 HG2 0.05 0.01 0.02 -0.04 2.40 2.44 1ssdA1 GLN 182 HG3 0.05 0.02 -0.19 -0.04 2.39 2.23 1ssdA1 GLN 182 HE21 0.15 0.07 -0.03 -0.04 6.97 7.11 1ssdA1 GLN 182 HE22 0.08 0.04 -0.04 -0.04 7.69 7.74 1ssdA1 GLU 183 H -0.03 0.35 -0.44 -0.55 8.60 7.94 1ssdA1 GLU 183 HA 0.01 0.03 0.28 -0.75 4.29 3.85 1ssdA1 GLU 183 HB2 0.01 0.08 0.13 -0.04 2.09 2.27 1ssdA1 GLU 183 HB3 -0.01 0.15 0.17 -0.04 1.99 2.26 1ssdA1 GLU 183 HG2 -0.00 -0.04 -0.16 -0.04 2.34 2.09 1ssdA1 GLU 183 HG3 0.01 -0.01 0.04 -0.04 2.34 2.34 1ssdA1 VAL 184 H -0.15 0.35 -0.20 -0.55 8.24 7.69 1ssdA1 VAL 184 HA -0.13 0.03 0.52 -0.75 4.13 3.80 1ssdA1 VAL 184 HB -0.60 0.12 0.12 -0.04 2.12 1.72 1ssdA1 VAL 184 HG13 -0.93 -0.02 -0.10 -0.04 0.97 -0.13 1ssdA1 VAL 184 HG23 -0.17 0.03 0.03 -0.04 0.95 0.80 1ssdA1 HIS 185 H -0.26 0.51 -0.04 -0.55 8.41 8.07 1ssdA1 HIS 185 HA -0.01 0.01 0.44 -0.75 4.63 4.32 1ssdA1 HIS 185 HB2 0.02 -0.04 -0.00 -0.04 3.26 3.21 1ssdA1 HIS 185 HB3 0.03 0.22 0.05 -0.04 3.20 3.45 1ssdA1 HIS 185 HD2 0.04 -0.10 -0.26 -0.04 6.97 6.61 1ssdA1 HIS 185 HE1 0.37 -0.00 -0.13 -0.04 7.75 7.95 1ssdA1 GLU 186 H 0.08 0.57 -0.20 -0.55 8.60 8.50 1ssdA1 GLU 186 HA 0.10 0.08 0.46 -0.75 4.29 4.17 1ssdA1 GLU 186 HB2 0.07 0.26 0.12 -0.04 2.09 2.49 1ssdA1 GLU 186 HB3 0.06 0.05 0.03 -0.04 1.99 2.08 1ssdA1 GLU 186 HG2 0.06 -0.02 -0.04 -0.04 2.34 2.30 1ssdA1 GLU 186 HG3 0.08 0.01 0.02 -0.04 2.34 2.41 1ssdA1 LYS 187 H 0.07 0.36 -0.23 -0.55 8.42 8.06 1ssdA1 LYS 187 HA 0.17 0.03 0.41 -0.75 4.32 4.17 1ssdA1 LYS 187 HB2 0.08 0.13 0.24 -0.04 1.87 2.28 1ssdA1 LYS 187 HB3 0.34 -0.08 -0.03 -0.04 1.79 1.98 1ssdA1 LYS 187 HG2 0.19 -0.05 0.04 -0.04 1.46 1.60 1ssdA1 LYS 187 HG3 0.09 0.04 0.07 -0.04 1.46 1.63 1ssdA1 LYS 187 HD2 -0.01 0.04 -0.05 -0.04 1.69 1.63 1ssdA1 LYS 187 HD3 -0.01 -0.12 -0.01 -0.04 1.68 1.50 1ssdA1 LYS 187 HE2 0.01 -0.04 -0.06 -0.04 2.99 2.86 1ssdA1 LYS 187 HE3 0.02 -0.06 -0.01 -0.04 2.99 2.89 1ssdA1 LEU 188 H 0.14 0.45 -0.24 -0.55 8.37 8.18 1ssdA1 LEU 188 HA 0.29 -0.02 0.38 -0.75 4.35 4.25 1ssdA1 LEU 188 HB2 0.13 0.11 0.20 -0.04 1.64 2.04 1ssdA1 LEU 188 HB3 0.13 0.04 -0.06 -0.04 1.64 1.70 1ssdA1 LEU 188 HG 0.10 -0.04 -0.04 -0.04 1.64 1.62 1ssdA1 LEU 188 HD13 0.06 -0.02 -0.14 -0.04 0.93 0.79 1ssdA1 LEU 188 HD23 0.09 -0.01 -0.07 -0.04 0.89 0.85 1ssdA1 ARG 189 H 0.11 0.67 -0.02 -0.55 8.46 8.68 1ssdA1 ARG 189 HA 0.05 0.06 0.53 -0.75 4.34 4.22 1ssdA1 ARG 189 HB2 0.05 0.11 0.18 -0.04 1.90 2.21 1ssdA1 ARG 189 HB3 0.06 0.01 0.10 -0.04 1.80 1.93 1ssdA1 ARG 189 HG2 0.00 -0.13 -0.07 -0.04 1.67 1.43 1ssdA1 ARG 189 HG3 -0.01 0.18 0.14 -0.04 1.67 1.94 1ssdA1 ARG 189 HD2 0.04 -0.11 -0.04 -0.04 3.22 3.08 1ssdA1 ARG 189 HD3 -0.00 0.10 -0.05 -0.04 3.22 3.23 1ssdA1 GLY 190 H 0.10 0.42 -0.36 -0.55 8.43 8.03 1ssdA1 GLY 190 HA2 0.00 0.02 0.47 -0.51 4.01 4.00 1ssdA1 GLY 190 HA3 0.05 0.06 0.28 -0.51 4.01 3.89 1ssdA1 TRP 191 H 0.20 0.48 -0.16 -0.55 7.97 7.94 1ssdA1 TRP 191 HA -0.14 -0.01 0.41 -0.75 4.62 4.12 1ssdA1 TRP 191 HB2 -0.65 0.04 0.14 -0.04 3.23 2.73 1ssdA1 TRP 191 HB3 -0.17 0.15 0.16 -0.04 3.23 3.33 1ssdA1 TRP 191 HD1 -1.37 -0.02 -0.00 -0.04 7.22 5.78 1ssdA1 TRP 191 HE1 -0.54 -0.02 -0.03 -0.04 10.20 9.56 1ssdA1 TRP 191 HE3 -0.06 0.09 -0.38 -0.04 7.59 7.20 1ssdA1 TRP 191 HZ2 -0.26 -0.01 -0.04 -0.04 7.44 7.09 1ssdA1 TRP 191 HZ3 0.05 0.03 -0.16 -0.04 7.13 7.01 1ssdA1 TRP 191 HH2 0.03 0.03 -0.10 -0.04 7.19 7.11 1ssdA1 LEU 192 H 0.23 0.56 -0.12 -0.55 8.37 8.49 1ssdA1 LEU 192 HA 0.03 -0.01 0.37 -0.75 4.35 3.98 1ssdA1 LEU 192 HB2 -0.04 0.17 0.15 -0.04 1.64 1.88 1ssdA1 LEU 192 HB3 -0.23 -0.09 -0.04 -0.04 1.64 1.24 1ssdA1 LEU 192 HG 0.22 0.04 0.03 -0.04 1.64 1.89 1ssdA1 LEU 192 HD13 -0.08 0.01 -0.07 -0.04 0.93 0.75 1ssdA1 LEU 192 HD23 -0.27 -0.02 -0.06 -0.04 0.89 0.49 1ssdA1 LYS 193 H -0.08 0.45 -0.31 -0.55 8.42 7.92 1ssdA1 LYS 193 HA -0.14 0.07 0.34 -0.75 4.32 3.84 1ssdA1 LYS 193 HB2 -0.07 0.16 0.21 -0.04 1.87 2.13 1ssdA1 LYS 193 HB3 -0.12 0.11 0.08 -0.04 1.79 1.81 1ssdA1 LYS 193 HG2 -0.10 -0.06 -0.06 -0.04 1.46 1.21 1ssdA1 LYS 193 HG3 -0.08 -0.04 0.08 -0.04 1.46 1.37 1ssdA1 LYS 193 HD2 -0.03 0.04 -0.00 -0.04 1.69 1.65 1ssdA1 LYS 193 HD3 -0.05 -0.01 0.00 -0.04 1.68 1.58 1ssdA1 LYS 193 HE2 -0.05 -0.04 0.00 -0.04 2.99 2.86 1ssdA1 LYS 193 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.92 1ssdA1 SER 194 H -0.35 0.38 -0.35 -0.55 8.46 7.60 1ssdA1 SER 194 HA -0.31 0.12 0.49 -0.75 4.49 4.04 1ssdA1 SER 194 HB2 -0.52 -0.06 0.03 -0.04 3.95 3.36 1ssdA1 SER 194 HB3 -0.31 -0.03 -0.01 -0.04 3.93 3.53 1ssdA1 HIS 195 H -0.62 0.36 -0.03 -0.55 8.41 7.57 1ssdA1 HIS 195 HA -0.40 0.17 0.87 -0.75 4.63 4.52 1ssdA1 HIS 195 HB2 -2.07 0.04 0.01 -0.04 3.26 1.21 1ssdA1 HIS 195 HB3 -0.76 -0.04 0.10 -0.04 3.20 2.46 1ssdA1 HIS 195 HD2 -0.30 0.01 -0.00 -0.04 6.97 6.64 1ssdA1 HIS 195 HE1 -0.38 -0.05 -0.05 -0.04 7.75 7.23 1ssdA1 VAL 196 H -0.29 0.25 -0.25 -0.55 8.24 7.40 1ssdA1 VAL 196 HA -0.06 0.18 0.87 -0.75 4.13 4.36 1ssdA1 VAL 196 HB -0.30 -0.00 0.23 -0.04 2.12 2.01 1ssdA1 VAL 196 HG13 -0.19 -0.01 -0.04 -0.04 0.97 0.69 1ssdA1 VAL 196 HG23 -0.06 -0.01 -0.18 -0.04 0.95 0.67 1ssdA1 SER 197 H -0.21 0.41 0.23 -0.55 8.46 8.34 1ssdA1 SER 197 HA -0.12 0.18 0.51 -0.75 4.49 4.31 1ssdA1 SER 197 HB2 -0.07 0.00 0.20 -0.04 3.95 4.04 1ssdA1 SER 197 HB3 -0.07 0.17 -0.32 -0.04 3.93 3.66 1ssdA1 ASP 198 H -0.08 0.17 0.20 -0.55 8.40 8.14 1ssdA1 ASP 198 HA -0.09 0.15 0.62 -0.75 4.63 4.56 1ssdA1 ASP 198 HB2 -0.06 0.04 0.17 -0.04 2.71 2.82 1ssdA1 ASP 198 HB3 -0.05 -0.02 0.11 -0.04 2.70 2.70 1ssdA1 ALA 199 H -0.06 0.07 0.01 -0.55 8.40 7.87 1ssdA1 ALA 199 HA -0.04 0.14 0.31 -0.75 4.34 4.00 1ssdA1 ALA 199 HB3 -0.03 0.02 0.04 -0.04 1.41 1.41 1ssdA1 VAL 200 H -0.12 0.01 -0.39 -0.55 8.24 7.19 1ssdA1 VAL 200 HA -0.11 0.09 0.33 -0.75 4.13 3.69 1ssdA1 VAL 200 HB -0.35 0.03 0.03 -0.04 2.12 1.78 1ssdA1 VAL 200 HG13 -1.03 0.02 -0.17 -0.04 0.97 -0.25 1ssdA1 VAL 200 HG23 -0.17 -0.01 -0.05 -0.04 0.95 0.68 1ssdA1 ALA 201 H -0.17 0.31 -0.22 -0.55 8.40 7.77 1ssdA1 ALA 201 HA -0.14 -0.01 0.40 -0.75 4.34 3.84 1ssdA1 ALA 201 HB3 -0.09 0.04 0.07 -0.04 1.41 1.39 1ssdA1 GLN 202 H -0.06 0.27 -0.37 -0.55 8.47 7.77 1ssdA1 GLN 202 HA -0.03 0.07 0.40 -0.75 4.36 4.05 1ssdA1 GLN 202 HB2 -0.02 0.01 0.03 -0.04 2.15 2.13 1ssdA1 GLN 202 HB3 -0.01 0.06 0.04 -0.04 2.02 2.07 1ssdA1 GLN 202 HG2 -0.01 -0.03 -0.04 -0.04 2.40 2.28 1ssdA1 GLN 202 HG3 -0.03 0.09 0.02 -0.04 2.39 2.43 1ssdA1 GLN 202 HE21 -0.01 -0.05 -0.03 -0.04 6.97 6.84 1ssdA1 GLN 202 HE22 -0.02 -0.03 -0.03 -0.04 7.69 7.57 1ssdA1 SER 203 H -0.04 0.20 -0.23 -0.55 8.46 7.84 1ssdA1 SER 203 HA 0.00 0.28 0.87 -0.75 4.49 4.89 1ssdA1 SER 203 HB2 0.03 -0.06 0.08 -0.04 3.95 3.95 1ssdA1 SER 203 HB3 0.01 -0.03 0.03 -0.04 3.93 3.90 1ssdA1 THR 204 H -0.04 0.33 -0.11 -0.55 8.28 7.91 1ssdA1 THR 204 HA 0.06 0.08 0.48 -0.75 4.39 4.25 1ssdA1 THR 204 HB -0.07 0.05 0.11 -0.04 4.32 4.37 1ssdA1 THR 204 HG23 0.11 -0.00 -0.17 -0.04 1.22 1.11 1ssdA1 ARG 205 H -0.00 0.19 0.26 -0.55 8.46 8.36 1ssdA1 ARG 205 HA -0.07 0.11 0.57 -0.75 4.34 4.21 1ssdA1 ARG 205 HB2 -0.14 -0.01 0.19 -0.04 1.90 1.90 1ssdA1 ARG 205 HB3 -0.18 -0.11 -0.10 -0.04 1.80 1.37 1ssdA1 ARG 205 HG2 -0.04 0.06 0.01 -0.04 1.67 1.66 1ssdA1 ARG 205 HG3 -0.04 0.01 0.01 -0.04 1.67 1.60 1ssdA1 ARG 205 HD2 0.04 0.01 0.05 -0.04 3.22 3.28 1ssdA1 ARG 205 HD3 0.01 0.12 0.04 -0.04 3.22 3.35 1ssdA1 ILE 206 H -0.12 0.27 0.16 -0.55 8.25 8.01 1ssdA1 ILE 206 HA -0.06 0.28 0.96 -0.75 4.18 4.60 1ssdA1 ILE 206 HB -0.15 0.13 0.26 -0.04 1.89 2.08 1ssdA1 ILE 206 HG12 0.04 -0.10 -0.05 -0.04 1.49 1.34 1ssdA1 ILE 206 HG13 -0.01 0.11 -0.48 -0.04 1.21 0.79 1ssdA1 ILE 206 HG23 -0.08 -0.06 -0.09 -0.04 0.93 0.66 1ssdA1 ILE 206 HD13 0.03 -0.01 -0.03 -0.04 0.88 0.84 1ssdA1 ILE 207 H -0.09 0.67 0.17 -0.55 8.25 8.45 1ssdA1 ILE 207 HA -0.19 0.12 0.69 -0.75 4.18 4.04 1ssdA1 ILE 207 HB -0.04 -0.06 -0.64 -0.04 1.89 1.11 1ssdA1 ILE 207 HG12 -0.07 0.23 -0.20 -0.04 1.49 1.41 1ssdA1 ILE 207 HG13 0.01 -0.17 -0.36 -0.04 1.21 0.64 1ssdA1 ILE 207 HG23 -0.11 0.02 -0.43 -0.04 0.93 0.36 1ssdA1 ILE 207 HD13 0.04 0.02 -0.42 -0.04 0.88 0.47 1ssdA1 TYR 208 H 0.13 0.64 0.38 -0.55 8.29 8.89 1ssdA1 TYR 208 HA 0.29 0.24 0.95 -0.75 4.56 5.29 1ssdA1 TYR 208 HB2 0.51 0.01 0.10 -0.04 3.06 3.64 1ssdA1 TYR 208 HB3 0.35 0.04 0.19 -0.04 2.98 3.53 1ssdA1 TYR 208 HD2 0.29 -0.01 -0.04 -0.04 7.15 7.34 1ssdA1 TYR 208 HE2 -0.01 -0.06 -0.08 -0.04 6.85 6.65 1ssdA1 GLY 209 H -0.41 0.73 0.37 -0.55 8.43 8.58 1ssdA1 GLY 209 HA2 -0.23 0.18 0.91 -0.51 4.01 4.35 1ssdA1 GLY 209 HA3 -0.23 -0.01 0.35 -0.51 4.01 3.61 1ssdA1 GLY 210 H -0.25 0.03 0.10 -0.55 8.43 7.76 1ssdA1 GLY 210 HA2 -0.22 -0.10 0.24 -0.51 4.01 3.42 1ssdA1 GLY 210 HA3 -0.40 0.28 0.91 -0.51 4.01 4.29 1ssdA1 SER 211 H -0.08 -0.02 0.21 -0.55 8.46 8.03 1ssdA1 SER 211 HA -0.03 -0.07 0.30 -0.75 4.49 3.95 1ssdA1 SER 211 HB2 -0.01 0.30 -0.51 -0.04 3.95 3.69 1ssdA1 SER 211 HB3 -0.00 -0.00 -0.07 -0.04 3.93 3.81 1ssdA1 VAL 212 H -0.06 -0.10 -0.13 -0.55 8.24 7.41 1ssdA1 VAL 212 HA -0.05 0.18 0.65 -0.75 4.13 4.15 1ssdA1 VAL 212 HB -0.10 -0.16 0.07 -0.04 2.12 1.89 1ssdA1 VAL 212 HG13 -0.55 0.03 -0.20 -0.04 0.97 0.22 1ssdA1 VAL 212 HG23 0.02 0.01 -0.16 -0.04 0.95 0.78 1ssdA1 THR 213 H -0.07 0.16 0.12 -0.55 8.28 7.93 1ssdA1 THR 213 HA -0.03 0.20 0.77 -0.75 4.39 4.58 1ssdA1 THR 213 HB -0.02 -0.04 0.17 -0.04 4.32 4.39 1ssdA1 THR 213 HG23 -0.02 0.07 -0.26 -0.04 1.22 0.97 1ssdA1 GLY 214 H -0.01 0.18 0.12 -0.55 8.43 8.17 1ssdA1 GLY 214 HA2 -0.02 0.19 0.51 -0.51 4.01 4.18 1ssdA1 GLY 214 HA3 -0.01 0.10 0.30 -0.51 4.01 3.89 1ssdA1 GLY 215 H -0.02 -0.00 -0.12 -0.55 8.43 7.74 1ssdA1 GLY 215 HA2 -0.01 0.17 0.36 -0.51 4.01 4.02 1ssdA1 GLY 215 HA3 -0.01 0.05 0.27 -0.51 4.01 3.80 1ssdA1 ASN 216 H -0.03 -0.01 -0.33 -0.55 8.53 7.61 1ssdA1 ASN 216 HA -0.01 0.26 0.92 -0.75 4.76 5.18 1ssdA1 ASN 216 HB2 -0.02 0.05 0.11 -0.04 2.88 2.98 1ssdA1 ASN 216 HB3 -0.03 0.02 -0.06 -0.04 2.79 2.68 1ssdA1 ASN 216 HD21 0.01 0.30 0.11 -0.04 7.03 7.42 1ssdA1 ASN 216 HD22 -0.02 0.02 0.01 -0.04 7.74 7.71 1ssdA1 CYS 217 H -0.05 0.24 -0.15 -0.55 8.50 8.00 1ssdA1 CYS 217 HA -0.06 0.04 0.33 -0.75 4.58 4.13 1ssdA1 CYS 217 HB2 -0.10 0.06 0.03 -0.04 2.97 2.92 1ssdA1 CYS 217 HB3 -0.27 0.05 0.08 -0.04 2.97 2.79 1ssdA1 LYS 218 H 0.03 0.14 -0.15 -0.55 8.42 7.89 1ssdA1 LYS 218 HA 0.08 0.29 0.48 -0.75 4.32 4.41 1ssdA1 LYS 218 HB2 0.02 -0.07 0.06 -0.04 1.87 1.84 1ssdA1 LYS 218 HB3 0.02 0.03 -0.04 -0.04 1.79 1.76 1ssdA1 LYS 218 HG2 0.00 0.28 0.13 -0.04 1.46 1.83 1ssdA1 LYS 218 HG3 -0.00 -0.03 0.05 -0.04 1.46 1.44 1ssdA1 LYS 218 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.60 1ssdA1 LYS 218 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 1ssdA1 LYS 218 HE2 -0.05 -0.03 0.01 -0.04 2.99 2.88 1ssdA1 LYS 218 HE3 -0.05 -0.05 0.01 -0.04 2.99 2.85 1ssdA1 GLU 219 H 0.04 0.10 -0.22 -0.55 8.60 7.97 1ssdA1 GLU 219 HA 0.04 0.11 0.39 -0.75 4.29 4.08 1ssdA1 GLU 219 HB2 0.02 0.04 0.11 -0.04 2.09 2.22 1ssdA1 GLU 219 HB3 0.02 -0.03 -0.04 -0.04 1.99 1.90 1ssdA1 GLU 219 HG2 0.02 0.02 0.03 -0.04 2.34 2.37 1ssdA1 GLU 219 HG3 0.02 -0.00 0.01 -0.04 2.34 2.32 1ssdA1 LEU 220 H 0.12 0.29 -0.19 -0.55 8.37 8.04 1ssdA1 LEU 220 HA 0.08 -0.03 0.43 -0.75 4.35 4.08 1ssdA1 LEU 220 HB2 0.32 0.06 0.13 -0.04 1.64 2.11 1ssdA1 LEU 220 HB3 0.41 0.01 -0.05 -0.04 1.64 1.97 1ssdA1 LEU 220 HG 0.02 0.01 0.01 -0.04 1.64 1.64 1ssdA1 LEU 220 HD13 0.12 -0.02 -0.12 -0.04 0.93 0.87 1ssdA1 LEU 220 HD23 -0.24 -0.00 -0.06 -0.04 0.89 0.55 1ssdA1 ALA 221 H 0.28 0.45 -0.21 -0.55 8.40 8.37 1ssdA1 ALA 221 HA 0.15 0.03 0.28 -0.75 4.34 4.05 1ssdA1 ALA 221 HB3 0.26 0.01 0.00 -0.04 1.41 1.64 1ssdA1 SER 222 H 0.09 0.21 -0.41 -0.55 8.46 7.80 1ssdA1 SER 222 HA 0.03 0.16 0.59 -0.75 4.49 4.52 1ssdA1 SER 222 HB2 0.03 -0.07 0.15 -0.04 3.95 4.02 1ssdA1 SER 222 HB3 0.03 0.05 0.08 -0.04 3.93 4.06 1ssdA1 GLN 223 H 0.08 0.32 -0.46 -0.55 8.47 7.86 1ssdA1 GLN 223 HA 0.08 0.07 0.82 -0.75 4.36 4.57 1ssdA1 GLN 223 HB2 0.09 0.11 0.15 -0.04 2.15 2.46 1ssdA1 GLN 223 HB3 0.09 -0.18 0.12 -0.04 2.02 2.00 1ssdA1 GLN 223 HG2 0.06 0.21 0.07 -0.04 2.40 2.69 1ssdA1 GLN 223 HG3 0.04 -0.06 0.11 -0.04 2.39 2.44 1ssdA1 GLN 223 HE21 0.03 -0.06 -0.06 -0.04 6.97 6.84 1ssdA1 GLN 223 HE22 0.04 0.19 -0.05 -0.04 7.69 7.82 1ssdA1 HIS 224 H 0.16 0.06 0.15 -0.55 8.41 8.23 1ssdA1 HIS 224 HA 0.03 0.19 0.12 -0.75 4.63 4.22 1ssdA1 HIS 224 HB2 0.02 0.00 0.11 -0.04 3.26 3.35 1ssdA1 HIS 224 HB3 0.03 -0.08 0.09 -0.04 3.20 3.20 1ssdA1 HIS 224 HD2 0.02 -0.04 -0.14 -0.04 6.97 6.77 1ssdA1 HIS 224 HE1 0.01 0.00 0.01 -0.04 7.75 7.73 1ssdA1 ASP 225 H 0.09 -0.09 -0.23 -0.55 8.40 7.63 1ssdA1 ASP 225 HA -0.09 0.33 0.87 -0.75 4.63 4.98 1ssdA1 ASP 225 HB2 0.14 -0.11 -0.06 -0.04 2.71 2.63 1ssdA1 ASP 225 HB3 0.07 0.05 0.02 -0.04 2.70 2.80 1ssdA1 VAL 226 H 0.05 0.18 -0.19 -0.55 8.24 7.73 1ssdA1 VAL 226 HA -0.24 0.16 0.92 -0.75 4.13 4.22 1ssdA1 VAL 226 HB 0.06 0.20 0.23 -0.04 2.12 2.57 1ssdA1 VAL 226 HG13 -0.02 -0.07 -0.01 -0.04 0.97 0.83 1ssdA1 VAL 226 HG23 0.30 -0.06 -0.03 -0.04 0.95 1.11 1ssdA1 ASP 227 H -0.24 0.52 0.19 -0.55 8.40 8.32 1ssdA1 ASP 227 HA -0.02 0.25 0.66 -0.75 4.63 4.76 1ssdA1 ASP 227 HB2 -0.16 -0.12 -0.06 -0.04 2.71 2.33 1ssdA1 ASP 227 HB3 -0.08 0.10 0.12 -0.04 2.70 2.79 1ssdA1 GLY 228 H -0.45 0.12 -0.13 -0.55 8.43 7.42 1ssdA1 GLY 228 HA2 -1.67 0.02 0.33 -0.51 4.01 2.18 1ssdA1 GLY 228 HA3 -0.84 0.40 0.92 -0.51 4.01 3.99 1ssdA1 PHE 229 H -0.20 0.57 0.43 -0.55 8.34 8.59 1ssdA1 PHE 229 HA 0.04 0.27 1.07 -0.75 4.62 5.25 1ssdA1 PHE 229 HB2 0.04 -0.02 -0.03 -0.04 3.15 3.10 1ssdA1 PHE 229 HB3 0.07 -0.06 -0.07 -0.04 3.06 2.95 1ssdA1 PHE 229 HD2 0.19 0.11 -0.04 -0.04 7.28 7.50 1ssdA1 PHE 229 HE2 0.27 0.02 -0.07 -0.04 7.38 7.57 1ssdA1 PHE 229 HZ 0.19 0.12 0.02 -0.04 7.32 7.61 1ssdA1 LEU 230 H 0.13 0.47 0.00 -0.55 8.37 8.43 1ssdA1 LEU 230 HA 0.10 0.25 0.75 -0.75 4.35 4.69 1ssdA1 LEU 230 HB2 0.05 0.08 -0.12 -0.04 1.64 1.61 1ssdA1 LEU 230 HB3 -0.01 -0.10 0.00 -0.04 1.64 1.50 1ssdA1 LEU 230 HG 0.05 -0.06 -0.27 -0.04 1.64 1.31 1ssdA1 LEU 230 HD13 0.04 0.03 -0.15 -0.04 0.93 0.81 1ssdA1 LEU 230 HD23 0.05 -0.01 -0.14 -0.04 0.89 0.74 1ssdA1 VAL 231 H 0.09 0.88 0.25 -0.55 8.24 8.91 1ssdA1 VAL 231 HA 0.02 -0.03 0.69 -0.75 4.13 4.06 1ssdA1 VAL 231 HB 0.09 0.05 0.09 -0.04 2.12 2.31 1ssdA1 VAL 231 HG13 0.07 -0.03 -0.18 -0.04 0.97 0.79 1ssdA1 VAL 231 HG23 0.24 0.07 -0.17 -0.04 0.95 1.04 1ssdA1 GLY 232 H -0.01 0.00 0.20 -0.55 8.43 8.07 1ssdA1 GLY 232 HA2 0.01 0.32 0.73 -0.51 4.01 4.57 1ssdA1 GLY 232 HA3 0.01 -0.08 0.46 -0.51 4.01 3.89 1ssdA1 GLY 233 H -0.00 0.07 0.19 -0.55 8.43 8.14 1ssdA1 GLY 233 HA2 -0.00 0.19 0.21 -0.51 4.01 3.90 1ssdA1 GLY 233 HA3 -0.00 0.06 0.32 -0.51 4.01 3.88 1ssdA1 ALA 234 H -0.00 0.02 -0.25 -0.55 8.40 7.63 1ssdA1 ALA 234 HA 0.01 0.11 0.59 -0.75 4.34 4.30 1ssdA1 ALA 234 HB3 0.04 0.01 0.00 -0.04 1.41 1.42 1ssdA1 SER 235 H -0.06 0.34 -0.42 -0.55 8.46 7.77 1ssdA1 SER 235 HA -0.66 0.08 0.45 -0.75 4.49 3.62 1ssdA1 SER 235 HB2 -0.66 -0.00 0.01 -0.04 3.95 3.25 1ssdA1 SER 235 HB3 -0.34 -0.06 -0.03 -0.04 3.93 3.47 1ssdA1 LEU 236 H -0.06 0.14 -0.60 -0.55 8.37 7.30 1ssdA1 LEU 236 HA -0.29 0.19 0.68 -0.75 4.35 4.17 1ssdA1 LEU 236 HB2 -0.09 0.08 -0.00 -0.04 1.64 1.59 1ssdA1 LEU 236 HB3 -0.19 -0.05 0.04 -0.04 1.64 1.41 1ssdA1 LEU 236 HG -0.05 -0.05 -0.24 -0.04 1.64 1.26 1ssdA1 LEU 236 HD13 -0.04 0.02 -0.03 -0.04 0.93 0.84 1ssdA1 LEU 236 HD23 -0.51 0.01 -0.08 -0.04 0.89 0.27 1ssdA1 LYS 237 H -0.02 0.16 -0.20 -0.55 8.42 7.81 1ssdA1 LYS 237 HA -0.03 0.22 0.76 -0.75 4.32 4.52 1ssdA1 LYS 237 HB2 0.02 -0.01 0.13 -0.04 1.87 1.97 1ssdA1 LYS 237 HB3 0.01 -0.05 0.15 -0.04 1.79 1.85 1ssdA1 LYS 237 HG2 -0.02 0.07 0.01 -0.04 1.46 1.47 1ssdA1 LYS 237 HG3 -0.03 0.02 -0.07 -0.04 1.46 1.34 1ssdA1 LYS 237 HD2 0.00 -0.09 0.03 -0.04 1.69 1.58 1ssdA1 LYS 237 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 1ssdA1 LYS 237 HE2 -0.02 0.08 -0.03 -0.04 2.99 2.97 1ssdA1 LYS 237 HE3 -0.01 -0.09 -0.12 -0.04 2.99 2.73 1ssdA1 PRO 238 HA 0.06 0.19 0.55 -0.51 4.44 4.73 1ssdA1 PRO 238 HB2 0.01 0.05 0.03 -0.04 2.28 2.32 1ssdA1 PRO 238 HB3 -0.00 0.10 0.10 -0.04 2.02 2.18 1ssdA1 PRO 238 HG2 0.00 -0.01 0.03 -0.04 2.03 2.01 1ssdA1 PRO 238 HG3 -0.01 0.09 0.06 -0.04 2.03 2.13 1ssdA1 PRO 238 HD2 -0.01 0.04 0.24 -0.04 3.68 3.92 1ssdA1 PRO 238 HD3 -0.02 0.22 0.17 -0.04 3.65 3.97 1ssdA1 GLU 239 H 0.04 0.09 -0.30 -0.55 8.60 7.90 1ssdA1 GLU 239 HA 0.03 0.12 0.48 -0.75 4.29 4.17 1ssdA1 GLU 239 HB2 0.02 -0.00 0.11 -0.04 2.09 2.17 1ssdA1 GLU 239 HB3 0.02 0.04 0.07 -0.04 1.99 2.08 1ssdA1 GLU 239 HG2 0.05 0.07 -0.08 -0.04 2.34 2.34 1ssdA1 GLU 239 HG3 0.05 -0.01 -0.29 -0.04 2.34 2.04 1ssdA1 PHE 240 H 0.21 0.41 -0.51 -0.55 8.34 7.90 1ssdA1 PHE 240 HA 0.03 -0.05 0.38 -0.75 4.62 4.22 1ssdA1 PHE 240 HB2 0.06 0.19 0.11 -0.04 3.15 3.47 1ssdA1 PHE 240 HB3 0.05 0.07 -0.05 -0.04 3.06 3.09 1ssdA1 PHE 240 HD2 0.08 -0.02 -0.12 -0.04 7.28 7.17 1ssdA1 PHE 240 HE2 0.05 0.02 -0.18 -0.04 7.38 7.23 1ssdA1 PHE 240 HZ -0.05 0.07 -0.23 -0.04 7.32 7.07 1ssdA1 VAL 241 H 0.08 0.40 -0.31 -0.55 8.24 7.85 1ssdA1 VAL 241 HA -0.15 0.09 0.38 -0.75 4.13 3.69 1ssdA1 VAL 241 HB 0.00 0.09 0.12 -0.04 2.12 2.29 1ssdA1 VAL 241 HG13 -0.02 0.01 -0.13 -0.04 0.97 0.78 1ssdA1 VAL 241 HG23 0.02 0.01 -0.01 -0.04 0.95 0.93 1ssdA1 ASP 242 H -0.00 0.12 -0.25 -0.55 8.40 7.72 1ssdA1 ASP 242 HA -0.03 0.14 0.35 -0.75 4.63 4.34 1ssdA1 ASP 242 HB2 -0.00 0.02 0.04 -0.04 2.71 2.73 1ssdA1 ASP 242 HB3 -0.02 0.03 0.00 -0.04 2.70 2.67 1ssdA1 ILE 243 H -0.01 0.29 -0.41 -0.55 8.25 7.57 1ssdA1 ILE 243 HA 0.06 0.04 0.48 -0.75 4.18 4.00 1ssdA1 ILE 243 HB 0.04 0.16 -0.01 -0.04 1.89 2.04 1ssdA1 ILE 243 HG12 -0.08 0.03 -0.26 -0.04 1.49 1.15 1ssdA1 ILE 243 HG13 0.02 0.05 -0.17 -0.04 1.21 1.07 1ssdA1 ILE 243 HG23 0.04 -0.02 -0.21 -0.04 0.93 0.70 1ssdA1 ILE 243 HD13 0.08 -0.06 -0.30 -0.04 0.88 0.55 1ssdA1 ILE 244 H -0.16 0.47 -0.15 -0.55 8.25 7.85 1ssdA1 ILE 244 HA 0.02 0.02 0.39 -0.75 4.18 3.87 1ssdA1 ILE 244 HB -0.17 0.17 0.13 -0.04 1.89 1.98 1ssdA1 ILE 244 HG12 -0.39 -0.00 -0.05 -0.04 1.49 1.01 1ssdA1 ILE 244 HG13 -0.78 0.03 -0.02 -0.04 1.21 0.40 1ssdA1 ILE 244 HG23 -0.07 -0.02 -0.13 -0.04 0.93 0.67 1ssdA1 ILE 244 HD13 -0.59 -0.02 -0.13 -0.04 0.88 0.10 1ssdA1 ASN 245 H 0.00 0.29 -0.51 -0.55 8.53 7.77 1ssdA1 ASN 245 HA 0.10 0.07 0.46 -0.75 4.76 4.63 1ssdA1 ASN 245 HB2 -0.01 0.04 0.07 -0.04 2.88 2.93 1ssdA1 ASN 245 HB3 0.03 -0.01 0.12 -0.04 2.79 2.89 1ssdA1 ASN 245 HD21 0.01 0.36 0.10 -0.04 7.03 7.46 1ssdA1 ASN 245 HD22 -0.01 -0.10 -0.07 -0.04 7.74 7.51 1ssdA1 ALA 246 H 0.14 0.45 -0.74 -0.55 8.40 7.70 1ssdA1 ALA 246 HA 0.04 0.02 0.14 -0.75 4.34 3.79 1ssdA1 ALA 246 HB3 0.29 -0.00 -0.05 -0.04 1.41 1.61 1ssdA1 LYS 247 H -0.16 0.13 -0.45 -0.55 8.42 7.39 1ssdA1 LYS 247 HA -0.11 0.10 0.36 -0.75 4.32 3.92 1ssdA1 LYS 247 HB2 -0.40 -0.00 0.00 -0.04 1.87 1.43 1ssdA1 LYS 247 HB3 -0.20 -0.01 0.16 -0.04 1.79 1.69 1ssdA1 LYS 247 HG2 -0.35 0.03 -0.07 -0.04 1.46 1.03 1ssdA1 LYS 247 HG3 -1.40 -0.02 -0.05 -0.04 1.46 -0.04 1ssdA1 LYS 247 HD2 -0.40 0.01 0.02 -0.04 1.69 1.29 1ssdA1 LYS 247 HD3 -0.21 -0.05 0.03 -0.04 1.68 1.41 1ssdA1 LYS 247 HE2 -0.11 0.15 0.02 -0.04 2.99 3.00 1ssdA1 LYS 247 HE3 -0.04 0.01 0.03 -0.04 2.99 2.95 1ssdA1 HIS 248 H 0.05 0.37 -0.53 -0.55 8.41 7.76 1ssdA1 HIS 248 HA -0.04 0.06 -0.09 -0.75 4.63 3.80 1ssdA1 HIS 248 HB2 -0.03 -0.06 0.10 -0.04 3.26 3.23 1ssdA1 HIS 248 HB3 -0.05 0.26 0.29 -0.04 3.20 3.66 1ssdA1 HIS 248 HD2 -0.02 -0.03 -0.01 -0.04 6.97 6.85 1ssdA1 HIS 248 HE1 -0.04 -0.06 -0.05 -0.04 7.75 7.56