============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TYR 6 0.840 -52.535 34.061 -43.079 -99.200 -91.000 TYR 10 0.840 -44.252 40.889 -45.642 -99.200 -91.000 PHE 24 1.000 -41.740 7.523 -58.579 -99.200 -91.000 HIS 25 0.900 -33.737 5.334 -58.143 -99.200 -91.000 PHE 47 1.000 -49.143 28.018 -57.172 -99.200 -91.000 TYR 52 0.840 -46.844 32.437 -54.739 -99.200 -91.000 HIS 77 0.900 -38.411 31.435 -46.916 -99.200 -91.000 PHE 83 1.000 -42.184 27.067 -48.687 -99.200 -91.000 HIS 90 0.900 -47.105 6.525 -58.265 -99.200 -91.000 PHE 97 1.000 -43.463 5.418 -51.555 -99.200 -91.000 PHE 111 1.000 -36.296 19.930 -42.811 -99.200 -91.000 PHE 112 1.000 -40.277 24.960 -45.433 -99.200 -91.000 PHE 127 1.000 -45.814 22.628 -46.625 -99.200 -91.000 HIS 142 0.900 -46.048 36.178 -24.572 -99.200 -91.000 PHE 150 1.000 -47.098 24.679 -41.080 -99.200 -91.000 TYR 152 0.840 -50.459 20.589 -43.693 -99.200 -91.000 TYR 154 0.840 -53.373 16.156 -47.235 -99.200 -91.000 TYR 160 0.840 -61.946 7.251 -50.084 -99.200 -91.000 TYR 161 0.840 -55.362 5.493 -57.807 -99.200 -91.000 TRP 163 1.040 -59.729 7.672 -59.879 -99.200 -91.000 TRP6 163 1.020 -58.829 5.939 -61.215 -99.200 -91.000 TRP 171 1.040 -59.428 12.986 -62.603 -99.200 -91.000 TRP6 171 1.020 -61.161 11.725 -61.609 -99.200 -91.000 PHE 172 1.000 -55.774 19.199 -55.255 -99.200 -91.000 TYR 183 0.840 -64.057 31.552 -59.706 -99.200 -91.000 PHE 189 1.000 -55.382 28.802 -51.359 -99.200 -91.000 HIS 191 0.900 -65.440 31.577 -49.325 -99.200 -91.000 PHE 204 1.000 -62.017 16.519 -63.428 -99.200 -91.000 PHE 207 1.000 -64.439 4.712 -70.742 -99.200 -91.000 PHE 209 1.000 -62.455 -0.011 -72.787 -99.200 -91.000 PHE 213 1.000 -58.257 -0.675 -61.065 -99.200 -91.000 HIS 214 0.900 -66.560 2.713 -66.620 -99.200 -91.000 TYR 231 0.840 -59.629 37.936 -49.177 -99.200 -91.000 PHE 232 1.000 -53.170 32.910 -53.864 -99.200 -91.000 TYR 233 0.840 -57.991 40.426 -54.378 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3deiD1 SER 32 HA -0.00 -0.09 0.23 -0.75 4.49 3.87 3deiD1 SER 32 HB2 -0.00 -0.04 0.08 -0.04 3.95 3.94 3deiD1 SER 32 HB3 0.00 -0.03 0.14 -0.04 3.93 4.00 3deiD1 LEU 33 H -0.00 0.02 0.09 -0.55 8.37 7.94 3deiD1 LEU 33 HA -0.00 0.13 0.48 -0.75 4.35 4.20 3deiD1 LEU 33 HB2 -0.00 0.02 0.10 -0.04 1.64 1.72 3deiD1 LEU 33 HB3 -0.00 -0.24 0.20 -0.04 1.64 1.56 3deiD1 LEU 33 HG 0.00 0.04 0.05 -0.04 1.64 1.69 3deiD1 LEU 33 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 3deiD1 LEU 33 HD23 0.00 0.02 -0.01 -0.04 0.89 0.86 3deiD1 ASP 34 H -0.01 0.01 0.18 -0.55 8.40 8.04 3deiD1 ASP 34 HA -0.01 0.10 0.37 -0.75 4.63 4.33 3deiD1 ASP 34 HB2 -0.01 0.21 -0.16 -0.04 2.71 2.71 3deiD1 ASP 34 HB3 -0.02 -0.02 0.06 -0.04 2.70 2.68 3deiD1 ASN 35 H -0.01 0.09 0.16 -0.55 8.53 8.22 3deiD1 ASN 35 HA -0.05 0.27 0.54 -0.75 4.76 4.76 3deiD1 ASN 35 HB2 0.02 0.01 0.12 -0.04 2.88 3.00 3deiD1 ASN 35 HB3 -0.00 0.02 0.22 -0.04 2.79 2.99 3deiD1 ASN 35 HD21 -0.01 0.07 -0.01 -0.04 7.03 7.05 3deiD1 ASN 35 HD22 -0.02 0.15 -0.14 -0.04 7.74 7.69 3deiD1 SER 36 H -0.03 0.24 -0.30 -0.55 8.46 7.83 3deiD1 SER 36 HA -0.10 0.03 0.74 -0.75 4.49 4.41 3deiD1 SER 36 HB2 0.15 0.14 -0.02 -0.04 3.95 4.18 3deiD1 SER 36 HB3 0.21 -0.10 -0.02 -0.04 3.93 3.98 3deiD1 TYR 37 H 0.04 0.56 0.24 -0.55 8.29 8.58 3deiD1 TYR 37 HA 0.01 0.08 0.50 -0.75 4.56 4.39 3deiD1 TYR 37 HB2 -0.07 -0.09 0.14 -0.04 3.06 2.99 3deiD1 TYR 37 HB3 -0.03 0.19 0.06 -0.04 2.98 3.16 3deiD1 TYR 37 HD2 -0.05 0.10 -0.02 -0.04 7.15 7.14 3deiD1 TYR 37 HE2 -0.02 0.11 -0.01 -0.04 6.85 6.90 3deiD1 LYS 38 H 0.18 0.18 0.19 -0.55 8.42 8.42 3deiD1 LYS 38 HA 0.07 0.00 0.61 -0.75 4.32 4.25 3deiD1 LYS 38 HB2 0.08 0.01 0.14 -0.04 1.87 2.06 3deiD1 LYS 38 HB3 0.25 0.08 0.21 -0.04 1.79 2.29 3deiD1 LYS 38 HG2 -0.02 0.01 -0.16 -0.04 1.46 1.25 3deiD1 LYS 38 HG3 -0.02 -0.08 -0.03 -0.04 1.46 1.28 3deiD1 LYS 38 HD2 -0.02 0.01 0.01 -0.04 1.69 1.65 3deiD1 LYS 38 HD3 -0.25 0.05 -0.03 -0.04 1.68 1.41 3deiD1 LYS 38 HE2 -0.15 -0.02 -0.07 -0.04 2.99 2.71 3deiD1 LYS 38 HE3 -0.08 -0.02 -0.02 -0.04 2.99 2.84 3deiD1 MET 39 H 0.06 0.14 0.21 -0.55 8.47 8.33 3deiD1 MET 39 HA 0.08 0.19 0.68 -0.75 4.52 4.71 3deiD1 MET 39 HB2 0.01 -0.04 0.10 -0.04 2.15 2.17 3deiD1 MET 39 HB3 -0.00 0.15 0.15 -0.04 2.03 2.29 3deiD1 MET 39 HG2 0.02 0.09 -0.19 -0.04 2.63 2.51 3deiD1 MET 39 HG3 -0.09 0.12 0.00 -0.04 2.56 2.55 3deiD1 MET 39 HE3 -0.18 -0.01 -0.06 -0.04 2.10 1.81 3deiD1 ASP 40 H 0.05 -0.00 -0.19 -0.55 8.40 7.71 3deiD1 ASP 40 HA 0.03 0.33 0.72 -0.75 4.63 4.96 3deiD1 ASP 40 HB2 -0.01 0.01 0.15 -0.04 2.71 2.82 3deiD1 ASP 40 HB3 0.01 -0.02 -0.00 -0.04 2.70 2.65 3deiD1 TYR 41 H 0.28 0.09 -0.37 -0.55 8.29 7.74 3deiD1 TYR 41 HA -0.00 0.02 0.48 -0.75 4.56 4.30 3deiD1 TYR 41 HB2 -0.01 -0.00 -0.14 -0.04 3.06 2.86 3deiD1 TYR 41 HB3 -0.00 0.25 -0.12 -0.04 2.98 3.06 3deiD1 TYR 41 HD2 0.00 -0.02 -0.11 -0.04 7.15 6.99 3deiD1 TYR 41 HE2 0.02 -0.00 0.01 -0.04 6.85 6.83 3deiD1 PRO 42 HA 0.03 0.02 0.53 -0.51 4.44 4.51 3deiD1 PRO 42 HB2 0.05 -0.05 0.20 -0.04 2.28 2.44 3deiD1 PRO 42 HB3 0.03 -0.06 0.12 -0.04 2.02 2.07 3deiD1 PRO 42 HG2 0.08 -0.04 0.18 -0.04 2.03 2.21 3deiD1 PRO 42 HG3 0.04 -0.02 0.14 -0.04 2.03 2.14 3deiD1 PRO 42 HD2 0.26 0.23 0.27 -0.04 3.68 4.40 3deiD1 PRO 42 HD3 0.06 0.06 0.19 -0.04 3.65 3.93 3deiD1 GLU 43 H 0.05 0.43 0.08 -0.55 8.60 8.61 3deiD1 GLU 43 HA -0.01 0.23 0.88 -0.75 4.29 4.63 3deiD1 GLU 43 HB2 -0.01 -0.03 -0.07 -0.04 2.09 1.94 3deiD1 GLU 43 HB3 -0.02 -0.09 0.09 -0.04 1.99 1.92 3deiD1 GLU 43 HG2 -0.00 0.02 -0.04 -0.04 2.34 2.27 3deiD1 GLU 43 HG3 0.01 -0.03 -0.18 -0.04 2.34 2.09 3deiD1 MET 44 H -0.11 0.28 0.20 -0.55 8.47 8.29 3deiD1 MET 44 HA -0.14 0.14 0.64 -0.75 4.52 4.40 3deiD1 MET 44 HB2 -0.51 0.12 0.07 -0.04 2.15 1.80 3deiD1 MET 44 HB3 -1.05 -0.08 -0.08 -0.04 2.03 0.78 3deiD1 MET 44 HG2 -0.15 -0.02 0.07 -0.04 2.63 2.50 3deiD1 MET 44 HG3 -0.29 0.09 -0.10 -0.04 2.56 2.22 3deiD1 MET 44 HE3 0.08 -0.02 -0.01 -0.04 2.10 2.11 3deiD1 GLY 45 H -0.06 -0.02 -0.11 -0.55 8.43 7.70 3deiD1 GLY 45 HA2 0.06 -0.04 0.34 -0.51 4.01 3.86 3deiD1 GLY 45 HA3 0.11 0.51 0.78 -0.51 4.01 4.90 3deiD1 LEU 46 H 0.20 0.14 0.16 -0.55 8.37 8.32 3deiD1 LEU 46 HA 0.14 0.05 0.58 -0.75 4.35 4.37 3deiD1 LEU 46 HB2 0.12 -0.07 -0.06 -0.04 1.64 1.59 3deiD1 LEU 46 HB3 0.08 0.11 0.11 -0.04 1.64 1.90 3deiD1 LEU 46 HG 0.11 -0.05 0.15 -0.04 1.64 1.80 3deiD1 LEU 46 HD13 0.42 -0.00 0.04 -0.04 0.93 1.35 3deiD1 LEU 46 HD23 0.01 0.00 0.01 -0.04 0.89 0.87 3deiD1 CYS 47 H 0.03 0.29 -0.37 -0.55 8.50 7.90 3deiD1 CYS 47 HA -0.41 0.39 0.91 -0.75 4.58 4.72 3deiD1 CYS 47 HB2 -0.69 0.06 -0.11 -0.04 2.97 2.20 3deiD1 CYS 47 HB3 -0.16 -0.10 -0.11 -0.04 2.97 2.57 3deiD1 ILE 48 H -0.19 0.16 -0.14 -0.55 8.25 7.53 3deiD1 ILE 48 HA -0.06 0.07 0.50 -0.75 4.18 3.94 3deiD1 ILE 48 HB -0.05 0.01 0.08 -0.04 1.89 1.88 3deiD1 ILE 48 HG12 0.20 0.02 -0.03 -0.04 1.49 1.63 3deiD1 ILE 48 HG13 0.07 0.01 0.00 -0.04 1.21 1.25 3deiD1 ILE 48 HG23 0.02 -0.03 -0.17 -0.04 0.93 0.72 3deiD1 ILE 48 HD13 0.10 0.01 -0.13 -0.04 0.88 0.82 3deiD1 ILE 49 H -0.06 0.55 0.28 -0.55 8.25 8.47 3deiD1 ILE 49 HA -0.11 0.20 0.96 -0.75 4.18 4.48 3deiD1 ILE 49 HB -0.07 -0.10 0.11 -0.04 1.89 1.79 3deiD1 ILE 49 HG12 -0.22 0.08 -0.14 -0.04 1.49 1.16 3deiD1 ILE 49 HG13 -0.18 0.17 -0.42 -0.04 1.21 0.74 3deiD1 ILE 49 HG23 -0.06 -0.02 -0.20 -0.04 0.93 0.61 3deiD1 ILE 49 HD13 -0.11 -0.03 -0.08 -0.04 0.88 0.62 3deiD1 ILE 50 H -0.02 0.49 0.27 -0.55 8.25 8.45 3deiD1 ILE 50 HA 0.01 0.26 1.02 -0.75 4.18 4.71 3deiD1 ILE 50 HB 0.04 0.03 0.22 -0.04 1.89 2.14 3deiD1 ILE 50 HG12 0.07 -0.05 -0.02 -0.04 1.49 1.44 3deiD1 ILE 50 HG13 0.04 0.05 0.00 -0.04 1.21 1.26 3deiD1 ILE 50 HG23 0.05 -0.03 -0.06 -0.04 0.93 0.84 3deiD1 ILE 50 HD13 0.05 -0.01 -0.14 -0.04 0.88 0.74 3deiD1 ASN 51 H -0.00 0.49 0.23 -0.55 8.53 8.70 3deiD1 ASN 51 HA 0.00 0.30 1.00 -0.75 4.76 5.31 3deiD1 ASN 51 HB2 -0.01 0.04 -0.09 -0.04 2.88 2.78 3deiD1 ASN 51 HB3 -0.02 0.01 0.07 -0.04 2.79 2.81 3deiD1 ASN 51 HD21 -0.01 -0.10 -0.25 -0.04 7.03 6.63 3deiD1 ASN 51 HD22 -0.01 0.01 -0.03 -0.04 7.74 7.67 3deiD1 ASN 52 H 0.02 0.46 0.16 -0.55 8.53 8.63 3deiD1 ASN 52 HA -0.11 -0.23 0.85 -0.75 4.76 4.52 3deiD1 ASN 52 HB2 0.14 0.15 0.24 -0.04 2.88 3.37 3deiD1 ASN 52 HB3 -0.20 -0.01 0.01 -0.04 2.79 2.55 3deiD1 ASN 52 HD21 0.08 0.39 0.22 -0.04 7.03 7.67 3deiD1 ASN 52 HD22 0.18 -0.07 0.09 -0.04 7.74 7.90 3deiD1 LYS 53 H -0.27 -0.06 0.31 -0.55 8.42 7.84 3deiD1 LYS 53 HA -0.16 0.23 0.91 -0.75 4.32 4.55 3deiD1 LYS 53 HB2 -0.08 0.01 -0.03 -0.04 1.87 1.73 3deiD1 LYS 53 HB3 -0.11 -0.04 0.16 -0.04 1.79 1.76 3deiD1 LYS 53 HG2 -0.08 -0.01 -0.21 -0.04 1.46 1.12 3deiD1 LYS 53 HG3 -0.05 0.25 0.08 -0.04 1.46 1.69 3deiD1 LYS 53 HD2 -0.02 -0.05 0.02 -0.04 1.69 1.61 3deiD1 LYS 53 HD3 -0.03 -0.04 0.02 -0.04 1.68 1.58 3deiD1 LYS 53 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.90 3deiD1 LYS 53 HE3 -0.02 0.01 0.00 -0.04 2.99 2.94 3deiD1 ASN 54 H -0.36 -0.01 0.23 -0.55 8.53 7.85 3deiD1 ASN 54 HA -0.21 0.19 1.02 -0.75 4.76 5.01 3deiD1 ASN 54 HB2 -0.10 -0.06 0.14 -0.04 2.88 2.82 3deiD1 ASN 54 HB3 -0.05 0.07 -0.05 -0.04 2.79 2.72 3deiD1 ASN 54 HD21 -0.03 0.04 -0.08 -0.04 7.03 6.92 3deiD1 ASN 54 HD22 -0.06 -0.08 -0.07 -0.04 7.74 7.49 3deiD1 PHE 55 H 0.05 0.27 0.15 -0.55 8.34 8.25 3deiD1 PHE 55 HA 0.02 0.06 0.96 -0.75 4.62 4.91 3deiD1 PHE 55 HB2 0.02 0.20 0.01 -0.04 3.15 3.34 3deiD1 PHE 55 HB3 -0.03 0.09 0.07 -0.04 3.06 3.15 3deiD1 PHE 55 HD2 0.03 0.14 -0.22 -0.04 7.28 7.20 3deiD1 PHE 55 HE2 -0.04 0.06 -0.18 -0.04 7.38 7.17 3deiD1 PHE 55 HZ -0.09 -0.03 -0.11 -0.04 7.32 7.05 3deiD1 HIS 56 H 0.13 0.45 0.27 -0.55 8.41 8.70 3deiD1 HIS 56 HA 0.06 0.08 0.31 -0.75 4.63 4.32 3deiD1 HIS 56 HB2 0.08 0.02 0.16 -0.04 3.26 3.47 3deiD1 HIS 56 HB3 0.05 -0.14 0.21 -0.04 3.20 3.27 3deiD1 HIS 56 HD2 0.05 0.03 0.04 -0.04 6.97 7.04 3deiD1 HIS 56 HE1 0.03 0.04 -0.03 -0.04 7.75 7.74 3deiD1 LYS 57 H 0.09 0.16 0.21 -0.55 8.42 8.33 3deiD1 LYS 57 HA 0.07 0.17 0.71 -0.75 4.32 4.51 3deiD1 LYS 57 HB2 0.03 0.07 0.10 -0.04 1.87 2.03 3deiD1 LYS 57 HB3 0.04 0.04 0.14 -0.04 1.79 1.97 3deiD1 LYS 57 HG2 0.01 0.05 0.06 -0.04 1.46 1.54 3deiD1 LYS 57 HG3 0.03 -0.16 0.15 -0.04 1.46 1.44 3deiD1 LYS 57 HD2 0.03 0.04 -0.27 -0.04 1.69 1.45 3deiD1 LYS 57 HD3 0.02 0.04 -0.04 -0.04 1.68 1.66 3deiD1 LYS 57 HE2 0.04 -0.17 0.01 -0.04 2.99 2.83 3deiD1 LYS 57 HE3 0.03 0.05 -0.07 -0.04 2.99 2.96 3deiD1 SER 58 H 0.13 0.01 -0.04 -0.55 8.46 8.02 3deiD1 SER 58 HA 0.05 0.14 0.45 -0.75 4.49 4.38 3deiD1 SER 58 HB2 0.17 -0.07 0.08 -0.04 3.95 4.10 3deiD1 SER 58 HB3 0.09 0.09 0.06 -0.04 3.93 4.12 3deiD1 THR 59 H 0.10 0.04 -0.53 -0.55 8.28 7.34 3deiD1 THR 59 HA -0.01 0.21 0.78 -0.75 4.39 4.62 3deiD1 THR 59 HB -0.14 -0.02 -0.04 -0.04 4.32 4.08 3deiD1 THR 59 HG23 0.03 -0.01 -0.21 -0.04 1.22 0.99 3deiD1 GLY 60 H 0.04 0.07 -0.32 -0.55 8.43 7.67 3deiD1 GLY 60 HA2 0.02 -0.01 0.30 -0.51 4.01 3.80 3deiD1 GLY 60 HA3 -0.01 0.03 0.25 -0.51 4.01 3.77 3deiD1 MET 61 H -0.02 0.13 -0.36 -0.55 8.47 7.68 3deiD1 MET 61 HA -0.11 0.14 0.89 -0.75 4.52 4.68 3deiD1 MET 61 HB2 -0.33 0.00 -0.10 -0.04 2.15 1.68 3deiD1 MET 61 HB3 -0.29 0.03 -0.12 -0.04 2.03 1.61 3deiD1 MET 61 HG2 -0.32 0.11 -0.03 -0.04 2.63 2.35 3deiD1 MET 61 HG3 -0.58 -0.06 -0.07 -0.04 2.56 1.80 3deiD1 MET 61 HE3 -0.57 -0.01 -0.03 -0.04 2.10 1.44 3deiD1 THR 62 H -0.03 0.10 0.07 -0.55 8.28 7.88 3deiD1 THR 62 HA 0.09 0.03 0.24 -0.75 4.39 4.00 3deiD1 THR 62 HB 0.09 0.01 0.10 -0.04 4.32 4.48 3deiD1 THR 62 HG23 0.01 0.01 0.06 -0.04 1.22 1.25 3deiD1 SER 63 H 0.12 0.08 0.17 -0.55 8.46 8.28 3deiD1 SER 63 HA 0.20 0.12 0.78 -0.75 4.49 4.84 3deiD1 SER 63 HB2 0.07 -0.05 0.16 -0.04 3.95 4.09 3deiD1 SER 63 HB3 0.04 0.05 0.00 -0.04 3.93 3.98 3deiD1 ARG 64 H 0.11 0.40 0.26 -0.55 8.46 8.67 3deiD1 ARG 64 HA 0.07 0.06 0.56 -0.75 4.34 4.28 3deiD1 ARG 64 HB2 -0.03 -0.04 0.27 -0.04 1.90 2.06 3deiD1 ARG 64 HB3 -0.06 0.01 0.03 -0.04 1.80 1.74 3deiD1 ARG 64 HG2 -0.68 0.02 -0.07 -0.04 1.67 0.91 3deiD1 ARG 64 HG3 0.40 0.04 0.04 -0.04 1.67 2.10 3deiD1 ARG 64 HD2 0.06 -0.18 -0.12 -0.04 3.22 2.95 3deiD1 ARG 64 HD3 0.02 0.22 -0.04 -0.04 3.22 3.39 3deiD1 SER 65 H 0.07 0.24 0.24 -0.55 8.46 8.46 3deiD1 SER 65 HA 0.03 0.06 0.75 -0.75 4.49 4.58 3deiD1 SER 65 HB2 0.05 0.04 0.08 -0.04 3.95 4.07 3deiD1 SER 65 HB3 0.07 0.04 0.14 -0.04 3.93 4.13 3deiD1 GLY 66 H 0.04 0.15 0.20 -0.55 8.43 8.27 3deiD1 GLY 66 HA2 0.05 0.13 0.35 -0.51 4.01 4.03 3deiD1 GLY 66 HA3 0.07 0.27 0.50 -0.51 4.01 4.34 3deiD1 THR 67 H 0.02 0.20 -0.49 -0.55 8.28 7.46 3deiD1 THR 67 HA 0.03 0.09 0.53 -0.75 4.39 4.28 3deiD1 THR 67 HB 0.00 0.10 -0.10 -0.04 4.32 4.28 3deiD1 THR 67 HG23 -0.02 0.05 -0.11 -0.04 1.22 1.09 3deiD1 ASP 68 H 0.01 0.11 -0.05 -0.55 8.40 7.91 3deiD1 ASP 68 HA 0.00 0.09 0.45 -0.75 4.63 4.41 3deiD1 ASP 68 HB2 0.01 -0.02 0.04 -0.04 2.71 2.70 3deiD1 ASP 68 HB3 0.00 0.08 0.02 -0.04 2.70 2.76 3deiD1 VAL 69 H 0.03 0.10 -0.68 -0.55 8.24 7.14 3deiD1 VAL 69 HA 0.02 0.12 0.51 -0.75 4.13 4.02 3deiD1 VAL 69 HB 0.05 0.16 -0.14 -0.04 2.12 2.14 3deiD1 VAL 69 HG13 0.04 0.02 -0.16 -0.04 0.97 0.83 3deiD1 VAL 69 HG23 0.04 -0.04 -0.13 -0.04 0.95 0.77 3deiD1 ASP 70 H 0.03 0.20 -0.26 -0.55 8.40 7.83 3deiD1 ASP 70 HA 0.03 0.11 0.39 -0.75 4.63 4.41 3deiD1 ASP 70 HB2 0.03 0.13 0.24 -0.04 2.71 3.07 3deiD1 ASP 70 HB3 0.02 0.00 -0.03 -0.04 2.70 2.65 3deiD1 ALA 71 H 0.01 0.52 0.05 -0.55 8.40 8.43 3deiD1 ALA 71 HA -0.01 0.02 0.33 -0.75 4.34 3.93 3deiD1 ALA 71 HB3 -0.01 0.01 0.04 -0.04 1.41 1.41 3deiD1 ALA 72 H 0.01 0.31 -0.42 -0.55 8.40 7.74 3deiD1 ALA 72 HA 0.01 -0.00 0.37 -0.75 4.34 3.96 3deiD1 ALA 72 HB3 0.01 0.05 0.07 -0.04 1.41 1.49 3deiD1 ASN 73 H 0.02 0.53 -0.07 -0.55 8.53 8.45 3deiD1 ASN 73 HA 0.01 -0.04 0.32 -0.75 4.76 4.30 3deiD1 ASN 73 HB2 0.02 0.25 0.24 -0.04 2.88 3.35 3deiD1 ASN 73 HB3 0.02 0.00 0.05 -0.04 2.79 2.82 3deiD1 ASN 73 HD21 0.03 -0.01 -0.00 -0.04 7.03 7.01 3deiD1 ASN 73 HD22 0.04 0.03 -0.04 -0.04 7.74 7.72 3deiD1 LEU 74 H 0.02 0.55 -0.53 -0.55 8.37 7.86 3deiD1 LEU 74 HA 0.11 -0.00 0.43 -0.75 4.35 4.13 3deiD1 LEU 74 HB2 -0.00 0.13 0.16 -0.04 1.64 1.89 3deiD1 LEU 74 HB3 0.01 -0.02 -0.07 -0.04 1.64 1.52 3deiD1 LEU 74 HG 0.01 0.09 -0.15 -0.04 1.64 1.54 3deiD1 LEU 74 HD13 -0.05 -0.03 -0.15 -0.04 0.93 0.66 3deiD1 LEU 74 HD23 0.08 -0.01 -0.10 -0.04 0.89 0.82 3deiD1 ARG 75 H 0.01 0.54 0.15 -0.55 8.46 8.61 3deiD1 ARG 75 HA 0.02 -0.06 0.34 -0.75 4.34 3.89 3deiD1 ARG 75 HB2 -0.00 -0.09 0.10 -0.04 1.90 1.87 3deiD1 ARG 75 HB3 0.01 0.18 0.22 -0.04 1.80 2.17 3deiD1 ARG 75 HG2 0.01 -0.01 -0.09 -0.04 1.67 1.54 3deiD1 ARG 75 HG3 0.02 0.02 -0.24 -0.04 1.67 1.42 3deiD1 ARG 75 HD2 0.00 -0.06 -0.02 -0.04 3.22 3.10 3deiD1 ARG 75 HD3 0.00 -0.04 -0.03 -0.04 3.22 3.11 3deiD1 GLU 76 H 0.02 0.45 -0.45 -0.55 8.60 8.07 3deiD1 GLU 76 HA 0.02 0.02 0.60 -0.75 4.29 4.18 3deiD1 GLU 76 HB2 0.01 -0.04 0.03 -0.04 2.09 2.04 3deiD1 GLU 76 HB3 0.00 0.11 0.09 -0.04 1.99 2.15 3deiD1 GLU 76 HG2 -0.01 -0.01 -0.02 -0.04 2.34 2.26 3deiD1 GLU 76 HG3 -0.02 0.03 -0.20 -0.04 2.34 2.11 3deiD1 THR 77 H -0.00 0.42 0.17 -0.55 8.28 8.31 3deiD1 THR 77 HA -0.09 -0.02 0.31 -0.75 4.39 3.83 3deiD1 THR 77 HB -0.23 -0.04 -0.01 -0.04 4.32 4.01 3deiD1 THR 77 HG23 -0.12 -0.03 0.08 -0.04 1.22 1.10 3deiD1 PHE 78 H 0.13 0.56 -0.41 -0.55 8.34 8.07 3deiD1 PHE 78 HA -0.09 0.10 0.55 -0.75 4.62 4.42 3deiD1 PHE 78 HB2 -0.12 0.05 -0.17 -0.04 3.15 2.87 3deiD1 PHE 78 HB3 -0.15 -0.03 -0.14 -0.04 3.06 2.70 3deiD1 PHE 78 HD2 -0.51 0.00 -0.11 -0.04 7.28 6.62 3deiD1 PHE 78 HE2 -0.37 -0.01 -0.12 -0.04 7.38 6.84 3deiD1 PHE 78 HZ -0.21 -0.03 -0.12 -0.04 7.32 6.91 3deiD1 ARG 79 H 0.09 0.49 -0.00 -0.55 8.46 8.49 3deiD1 ARG 79 HA 0.11 0.15 0.78 -0.75 4.34 4.63 3deiD1 ARG 79 HB2 0.05 0.50 0.43 -0.04 1.90 2.84 3deiD1 ARG 79 HB3 0.03 -0.06 0.13 -0.04 1.80 1.86 3deiD1 ARG 79 HG2 0.05 0.08 0.20 -0.04 1.67 1.97 3deiD1 ARG 79 HG3 0.04 -0.08 0.14 -0.04 1.67 1.74 3deiD1 ARG 79 HD2 0.02 -0.01 0.03 -0.04 3.22 3.22 3deiD1 ARG 79 HD3 0.02 -0.06 0.03 -0.04 3.22 3.17 3deiD1 ASN 80 H 0.00 0.66 -0.08 -0.55 8.53 8.56 3deiD1 ASN 80 HA -0.00 0.02 0.40 -0.75 4.76 4.42 3deiD1 ASN 80 HB2 -0.07 0.20 0.01 -0.04 2.88 2.97 3deiD1 ASN 80 HB3 -0.04 -0.03 -0.00 -0.04 2.79 2.68 3deiD1 ASN 80 HD21 -0.01 -0.06 -0.05 -0.04 7.03 6.87 3deiD1 ASN 80 HD22 -0.01 0.03 -0.02 -0.04 7.74 7.70 3deiD1 LEU 81 H 0.01 0.14 -0.64 -0.55 8.37 7.33 3deiD1 LEU 81 HA -0.04 0.09 0.50 -0.75 4.35 4.15 3deiD1 LEU 81 HB2 0.13 0.08 0.09 -0.04 1.64 1.90 3deiD1 LEU 81 HB3 0.06 0.00 0.04 -0.04 1.64 1.70 3deiD1 LEU 81 HG -0.32 0.19 0.01 -0.04 1.64 1.47 3deiD1 LEU 81 HD13 -1.03 -0.05 -0.05 -0.04 0.93 -0.25 3deiD1 LEU 81 HD23 -0.31 -0.00 -0.03 -0.04 0.89 0.50 3deiD1 LYS 82 H 0.05 0.26 -0.42 -0.55 8.42 7.75 3deiD1 LYS 82 HA 0.01 0.06 0.28 -0.75 4.32 3.92 3deiD1 LYS 82 HB2 -0.01 0.13 -0.20 -0.04 1.87 1.75 3deiD1 LYS 82 HB3 -0.07 -0.00 0.38 -0.04 1.79 2.06 3deiD1 LYS 82 HG2 -0.01 0.03 0.10 -0.04 1.46 1.53 3deiD1 LYS 82 HG3 -0.02 -0.08 0.12 -0.04 1.46 1.44 3deiD1 LYS 82 HD2 0.00 -0.08 0.02 -0.04 1.69 1.59 3deiD1 LYS 82 HD3 0.00 0.06 -0.03 -0.04 1.68 1.67 3deiD1 LYS 82 HE2 0.01 0.08 -0.01 -0.04 2.99 3.03 3deiD1 LYS 82 HE3 0.01 -0.07 0.01 -0.04 2.99 2.90 3deiD1 TYR 83 H 0.20 0.27 0.24 -0.55 8.29 8.44 3deiD1 TYR 83 HA 0.04 0.16 0.76 -0.75 4.56 4.78 3deiD1 TYR 83 HB2 0.13 0.48 0.06 -0.04 3.06 3.69 3deiD1 TYR 83 HB3 0.06 -0.18 -0.21 -0.04 2.98 2.61 3deiD1 TYR 83 HD2 0.05 0.10 -0.25 -0.04 7.15 7.00 3deiD1 TYR 83 HE2 0.10 -0.01 -0.30 -0.04 6.85 6.60 3deiD1 GLU 84 H 0.15 0.44 0.08 -0.55 8.60 8.72 3deiD1 GLU 84 HA 0.06 0.15 0.69 -0.75 4.29 4.44 3deiD1 GLU 84 HB2 0.05 0.01 0.00 -0.04 2.09 2.11 3deiD1 GLU 84 HB3 0.06 -0.12 0.15 -0.04 1.99 2.05 3deiD1 GLU 84 HG2 0.03 0.07 0.02 -0.04 2.34 2.41 3deiD1 GLU 84 HG3 0.02 0.02 -0.01 -0.04 2.34 2.33 3deiD1 VAL 85 H 0.07 0.35 -0.14 -0.55 8.24 7.98 3deiD1 VAL 85 HA -0.02 0.10 0.36 -0.75 4.13 3.82 3deiD1 VAL 85 HB 0.02 -0.02 0.01 -0.04 2.12 2.08 3deiD1 VAL 85 HG13 -0.05 -0.00 -0.01 -0.04 0.97 0.86 3deiD1 VAL 85 HG23 0.07 0.09 -0.06 -0.04 0.95 1.01 3deiD1 ARG 86 H -0.04 0.34 0.00 -0.55 8.46 8.21 3deiD1 ARG 86 HA -0.00 0.12 0.54 -0.75 4.34 4.25 3deiD1 ARG 86 HB2 0.00 -0.11 0.10 -0.04 1.90 1.85 3deiD1 ARG 86 HB3 0.01 0.01 -0.01 -0.04 1.80 1.76 3deiD1 ARG 86 HG2 0.01 0.05 0.01 -0.04 1.67 1.69 3deiD1 ARG 86 HG3 0.02 0.14 -0.48 -0.04 1.67 1.31 3deiD1 ARG 86 HD2 0.04 -0.07 -0.06 -0.04 3.22 3.09 3deiD1 ARG 86 HD3 0.02 -0.03 -0.04 -0.04 3.22 3.13 3deiD1 ASN 87 H -0.01 0.14 0.08 -0.55 8.53 8.19 3deiD1 ASN 87 HA -0.03 0.15 0.84 -0.75 4.76 4.97 3deiD1 ASN 87 HB2 -0.01 -0.00 0.10 -0.04 2.88 2.93 3deiD1 ASN 87 HB3 -0.01 -0.02 0.01 -0.04 2.79 2.72 3deiD1 ASN 87 HD21 -0.02 0.11 -0.03 -0.04 7.03 7.05 3deiD1 ASN 87 HD22 -0.02 -0.06 -0.04 -0.04 7.74 7.58 3deiD1 LYS 88 H -0.01 0.79 0.43 -0.55 8.42 9.08 3deiD1 LYS 88 HA 0.00 0.11 0.72 -0.75 4.32 4.40 3deiD1 LYS 88 HB2 0.01 0.03 0.13 -0.04 1.87 2.00 3deiD1 LYS 88 HB3 0.01 -0.06 0.02 -0.04 1.79 1.72 3deiD1 LYS 88 HG2 0.01 0.19 -0.11 -0.04 1.46 1.50 3deiD1 LYS 88 HG3 0.01 0.03 -0.17 -0.04 1.46 1.29 3deiD1 LYS 88 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.62 3deiD1 LYS 88 HD3 0.02 -0.06 -0.00 -0.04 1.68 1.59 3deiD1 LYS 88 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 3deiD1 LYS 88 HE3 0.01 0.00 0.03 -0.04 2.99 2.98 3deiD1 ASN 89 H -0.00 0.21 0.11 -0.55 8.53 8.31 3deiD1 ASN 89 HA -0.02 0.14 0.93 -0.75 4.76 5.06 3deiD1 ASN 89 HB2 -0.01 0.02 0.06 -0.04 2.88 2.91 3deiD1 ASN 89 HB3 -0.03 -0.02 0.09 -0.04 2.79 2.80 3deiD1 ASN 89 HD21 -0.01 -0.01 -0.05 -0.04 7.03 6.92 3deiD1 ASN 89 HD22 -0.02 -0.00 -0.01 -0.04 7.74 7.67 3deiD1 ASP 90 H -0.05 0.36 0.17 -0.55 8.40 8.34 3deiD1 ASP 90 HA -0.09 -0.08 0.50 -0.75 4.63 4.20 3deiD1 ASP 90 HB2 -0.04 0.12 0.06 -0.04 2.71 2.81 3deiD1 ASP 90 HB3 -0.08 0.10 0.27 -0.04 2.70 2.95 3deiD1 LEU 91 H 0.01 0.04 -0.15 -0.55 8.37 7.72 3deiD1 LEU 91 HA 0.03 0.18 0.73 -0.75 4.35 4.54 3deiD1 LEU 91 HB2 0.04 -0.01 -0.07 -0.04 1.64 1.56 3deiD1 LEU 91 HB3 0.04 -0.05 0.03 -0.04 1.64 1.61 3deiD1 LEU 91 HG 0.02 -0.08 -0.40 -0.04 1.64 1.14 3deiD1 LEU 91 HD13 0.03 0.01 -0.12 -0.04 0.93 0.81 3deiD1 LEU 91 HD23 0.02 0.03 -0.09 -0.04 0.89 0.81 3deiD1 THR 92 H 0.04 0.18 0.19 -0.55 8.28 8.15 3deiD1 THR 92 HA 0.02 -0.04 0.66 -0.75 4.39 4.29 3deiD1 THR 92 HB 0.05 -0.04 0.19 -0.04 4.32 4.48 3deiD1 THR 92 HG23 0.09 0.07 0.09 -0.04 1.22 1.42 3deiD1 ARG 93 H 0.05 0.10 0.15 -0.55 8.46 8.20 3deiD1 ARG 93 HA 0.06 0.15 0.48 -0.75 4.34 4.28 3deiD1 ARG 93 HB2 0.03 0.15 -0.13 -0.04 1.90 1.90 3deiD1 ARG 93 HB3 0.06 0.08 0.03 -0.04 1.80 1.93 3deiD1 ARG 93 HG2 0.04 -0.17 0.00 -0.04 1.67 1.50 3deiD1 ARG 93 HG3 0.04 0.05 -0.22 -0.04 1.67 1.49 3deiD1 ARG 93 HD2 0.02 0.07 -0.08 -0.04 3.22 3.19 3deiD1 ARG 93 HD3 0.03 0.06 -0.29 -0.04 3.22 2.97 3deiD1 GLU 94 H 0.05 0.06 -0.12 -0.55 8.60 8.04 3deiD1 GLU 94 HA 0.05 0.16 0.38 -0.75 4.29 4.12 3deiD1 GLU 94 HB2 0.04 -0.09 0.07 -0.04 2.09 2.08 3deiD1 GLU 94 HB3 0.04 0.10 -0.05 -0.04 1.99 2.04 3deiD1 GLU 94 HG2 0.04 0.09 0.00 -0.04 2.34 2.43 3deiD1 GLU 94 HG3 0.04 0.04 -0.00 -0.04 2.34 2.38 3deiD1 GLU 95 H 0.05 -0.03 -0.33 -0.55 8.60 7.74 3deiD1 GLU 95 HA 0.03 0.13 0.38 -0.75 4.29 4.08 3deiD1 GLU 95 HB2 0.04 -0.06 0.12 -0.04 2.09 2.15 3deiD1 GLU 95 HB3 0.03 0.09 -0.00 -0.04 1.99 2.07 3deiD1 GLU 95 HG2 0.03 0.10 0.03 -0.04 2.34 2.46 3deiD1 GLU 95 HG3 0.04 -0.08 0.04 -0.04 2.34 2.30 3deiD1 ILE 96 H 0.06 0.30 -0.41 -0.55 8.25 7.66 3deiD1 ILE 96 HA 0.08 0.04 0.35 -0.75 4.18 3.90 3deiD1 ILE 96 HB 0.07 0.14 0.15 -0.04 1.89 2.21 3deiD1 ILE 96 HG12 0.08 -0.00 -0.05 -0.04 1.49 1.47 3deiD1 ILE 96 HG13 0.06 -0.03 -0.08 -0.04 1.21 1.12 3deiD1 ILE 96 HG23 0.11 0.00 -0.19 -0.04 0.93 0.82 3deiD1 ILE 96 HD13 0.08 -0.03 -0.18 -0.04 0.88 0.71 3deiD1 VAL 97 H 0.09 0.41 -0.11 -0.55 8.24 8.08 3deiD1 VAL 97 HA 0.26 0.05 0.33 -0.75 4.13 4.02 3deiD1 VAL 97 HB 0.10 0.05 0.14 -0.04 2.12 2.37 3deiD1 VAL 97 HG13 0.25 0.02 -0.14 -0.04 0.97 1.06 3deiD1 VAL 97 HG23 0.12 0.01 -0.01 -0.04 0.95 1.03 3deiD1 GLU 98 H 0.05 0.50 -0.16 -0.55 8.60 8.44 3deiD1 GLU 98 HA -0.04 0.03 0.37 -0.75 4.29 3.90 3deiD1 GLU 98 HB2 0.02 0.09 0.12 -0.04 2.09 2.27 3deiD1 GLU 98 HB3 0.01 0.03 0.11 -0.04 1.99 2.10 3deiD1 GLU 98 HG2 -0.02 0.02 -0.05 -0.04 2.34 2.24 3deiD1 GLU 98 HG3 -0.00 -0.01 0.01 -0.04 2.34 2.29 3deiD1 LEU 99 H 0.02 0.75 -0.14 -0.55 8.37 8.46 3deiD1 LEU 99 HA 0.00 -0.01 0.40 -0.75 4.35 3.99 3deiD1 LEU 99 HB2 0.03 -0.06 0.09 -0.04 1.64 1.66 3deiD1 LEU 99 HB3 0.06 0.10 0.23 -0.04 1.64 1.99 3deiD1 LEU 99 HG 0.10 0.03 -0.24 -0.04 1.64 1.49 3deiD1 LEU 99 HD13 0.05 -0.02 -0.04 -0.04 0.93 0.88 3deiD1 LEU 99 HD23 0.05 -0.03 -0.07 -0.04 0.89 0.81 3deiD1 MET 100 H 0.07 0.76 -0.00 -0.55 8.47 8.75 3deiD1 MET 100 HA 0.22 -0.02 0.38 -0.75 4.52 4.34 3deiD1 MET 100 HB2 0.23 0.05 0.18 -0.04 2.15 2.56 3deiD1 MET 100 HB3 0.44 0.07 -0.01 -0.04 2.03 2.49 3deiD1 MET 100 HG2 0.23 0.03 0.00 -0.04 2.63 2.86 3deiD1 MET 100 HG3 0.39 -0.06 -0.03 -0.04 2.56 2.82 3deiD1 MET 100 HE3 0.18 -0.02 -0.09 -0.04 2.10 2.13 3deiD1 ARG 101 H -0.47 0.78 -0.02 -0.55 8.46 8.19 3deiD1 ARG 101 HA -1.43 0.01 0.37 -0.75 4.34 2.53 3deiD1 ARG 101 HB2 -0.81 -0.01 0.10 -0.04 1.90 1.14 3deiD1 ARG 101 HB3 -0.32 0.11 0.12 -0.04 1.80 1.67 3deiD1 ARG 101 HG2 -0.20 -0.01 -0.09 -0.04 1.67 1.33 3deiD1 ARG 101 HG3 -0.38 0.01 0.06 -0.04 1.67 1.32 3deiD1 ARG 101 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.12 3deiD1 ARG 101 HD3 0.12 -0.00 -0.01 -0.04 3.22 3.29 3deiD1 ASP 102 H -0.18 0.38 -0.46 -0.55 8.40 7.60 3deiD1 ASP 102 HA -0.12 0.05 0.55 -0.75 4.63 4.36 3deiD1 ASP 102 HB2 -0.05 0.15 0.22 -0.04 2.71 2.99 3deiD1 ASP 102 HB3 -0.04 -0.08 0.01 -0.04 2.70 2.55 3deiD1 VAL 103 H -0.02 0.62 0.15 -0.55 8.24 8.44 3deiD1 VAL 103 HA 0.04 -0.02 0.41 -0.75 4.13 3.81 3deiD1 VAL 103 HB 0.29 0.07 0.04 -0.04 2.12 2.49 3deiD1 VAL 103 HG13 0.21 -0.02 0.00 -0.04 0.97 1.13 3deiD1 VAL 103 HG23 0.11 0.07 0.02 -0.04 0.95 1.11 3deiD1 SER 104 H -0.23 0.45 -0.43 -0.55 8.46 7.71 3deiD1 SER 104 HA -0.42 0.03 0.50 -0.75 4.49 3.85 3deiD1 SER 104 HB2 -0.67 0.16 -0.01 -0.04 3.95 3.39 3deiD1 SER 104 HB3 -0.89 -0.03 -0.05 -0.04 3.93 2.92 3deiD1 LYS 105 H -0.12 0.30 -0.39 -0.55 8.42 7.65 3deiD1 LYS 105 HA -0.07 0.08 0.53 -0.75 4.32 4.11 3deiD1 LYS 105 HB2 -0.10 0.11 0.32 -0.04 1.87 2.17 3deiD1 LYS 105 HB3 -0.06 -0.11 0.05 -0.04 1.79 1.63 3deiD1 LYS 105 HG2 -0.08 0.02 0.07 -0.04 1.46 1.42 3deiD1 LYS 105 HG3 -0.11 0.05 0.08 -0.04 1.46 1.44 3deiD1 LYS 105 HD2 -0.05 -0.06 0.04 -0.04 1.69 1.58 3deiD1 LYS 105 HD3 -0.05 -0.06 0.03 -0.04 1.68 1.56 3deiD1 LYS 105 HE2 -0.04 0.08 0.14 -0.04 2.99 3.13 3deiD1 LYS 105 HE3 -0.03 0.01 0.08 -0.04 2.99 3.01 3deiD1 GLU 106 H -0.01 0.15 -0.24 -0.55 8.60 7.95 3deiD1 GLU 106 HA -0.06 0.00 0.32 -0.75 4.29 3.81 3deiD1 GLU 106 HB2 -0.23 0.17 -0.00 -0.04 2.09 1.99 3deiD1 GLU 106 HB3 -0.25 -0.16 0.08 -0.04 1.99 1.63 3deiD1 GLU 106 HG2 -0.07 -0.04 0.03 -0.04 2.34 2.21 3deiD1 GLU 106 HG3 -0.05 0.13 0.05 -0.04 2.34 2.43 3deiD1 ASP 107 H -0.13 0.11 0.07 -0.55 8.40 7.90 3deiD1 ASP 107 HA 0.01 0.23 0.94 -0.75 4.63 5.06 3deiD1 ASP 107 HB2 -0.03 0.04 0.05 -0.04 2.71 2.73 3deiD1 ASP 107 HB3 -0.04 -0.02 0.24 -0.04 2.70 2.83 3deiD1 HIS 108 H 0.20 0.28 -0.07 -0.55 8.41 8.29 3deiD1 HIS 108 HA -0.05 0.03 0.33 -0.75 4.63 4.19 3deiD1 HIS 108 HB2 -0.08 0.08 -0.24 -0.04 3.26 2.99 3deiD1 HIS 108 HB3 -0.08 0.07 0.08 -0.04 3.20 3.23 3deiD1 HIS 108 HD2 -0.07 0.12 -0.26 -0.04 6.97 6.72 3deiD1 HIS 108 HE1 -0.21 -0.08 0.01 -0.04 7.75 7.43 3deiD1 SER 109 H 0.02 0.06 -0.62 -0.55 8.46 7.37 3deiD1 SER 109 HA -0.01 0.29 0.25 -0.75 4.49 4.26 3deiD1 SER 109 HB2 0.03 -0.02 -0.02 -0.04 3.95 3.91 3deiD1 SER 109 HB3 0.04 0.05 0.13 -0.04 3.93 4.11 3deiD1 LYS 110 H -0.01 0.05 -0.47 -0.55 8.42 7.44 3deiD1 LYS 110 HA 0.16 0.21 0.90 -0.75 4.32 4.84 3deiD1 LYS 110 HB2 0.01 -0.01 0.03 -0.04 1.87 1.86 3deiD1 LYS 110 HB3 0.05 -0.06 0.18 -0.04 1.79 1.91 3deiD1 LYS 110 HG2 0.04 -0.04 -0.21 -0.04 1.46 1.20 3deiD1 LYS 110 HG3 0.02 -0.03 -0.00 -0.04 1.46 1.40 3deiD1 LYS 110 HD2 0.03 -0.04 0.03 -0.04 1.69 1.68 3deiD1 LYS 110 HD3 0.08 0.06 0.09 -0.04 1.68 1.87 3deiD1 LYS 110 HE2 0.04 -0.03 -0.07 -0.04 2.99 2.88 3deiD1 LYS 110 HE3 0.03 -0.05 -0.00 -0.04 2.99 2.93 3deiD1 ARG 111 H -0.09 0.59 -0.01 -0.55 8.46 8.39 3deiD1 ARG 111 HA -0.05 0.30 0.72 -0.75 4.34 4.56 3deiD1 ARG 111 HB2 -0.00 0.16 0.09 -0.04 1.90 2.11 3deiD1 ARG 111 HB3 -0.00 -0.01 -0.12 -0.04 1.80 1.63 3deiD1 ARG 111 HG2 -0.02 -0.06 -0.16 -0.04 1.67 1.39 3deiD1 ARG 111 HG3 -0.03 -0.09 -0.03 -0.04 1.67 1.47 3deiD1 ARG 111 HD2 0.02 0.05 0.04 -0.04 3.22 3.29 3deiD1 ARG 111 HD3 0.08 -0.15 0.14 -0.04 3.22 3.25 3deiD1 SER 112 H -0.08 0.36 0.13 -0.55 8.46 8.33 3deiD1 SER 112 HA -0.41 0.09 0.60 -0.75 4.49 4.01 3deiD1 SER 112 HB2 -0.03 0.06 0.14 -0.04 3.95 4.07 3deiD1 SER 112 HB3 0.05 0.04 0.22 -0.04 3.93 4.20 3deiD1 SER 113 H -0.06 0.20 -0.05 -0.55 8.46 8.01 3deiD1 SER 113 HA -0.10 0.12 0.56 -0.75 4.49 4.31 3deiD1 SER 113 HB2 -0.07 -0.03 0.21 -0.04 3.95 4.02 3deiD1 SER 113 HB3 -0.11 0.05 -0.19 -0.04 3.93 3.64 3deiD1 PHE 114 H -0.05 0.47 0.30 -0.55 8.34 8.51 3deiD1 PHE 114 HA -0.07 0.13 0.64 -0.75 4.62 4.57 3deiD1 PHE 114 HB2 -0.19 0.10 -0.11 -0.04 3.15 2.91 3deiD1 PHE 114 HB3 -0.35 -0.01 0.03 -0.04 3.06 2.69 3deiD1 PHE 114 HD2 -0.44 0.05 -0.00 -0.04 7.28 6.85 3deiD1 PHE 114 HE2 -0.90 -0.05 -0.11 -0.04 7.38 6.28 3deiD1 PHE 114 HZ -0.40 -0.07 -0.11 -0.04 7.32 6.70 3deiD1 VAL 115 H -0.92 0.37 0.14 -0.55 8.24 7.28 3deiD1 VAL 115 HA -0.82 0.25 1.07 -0.75 4.13 3.88 3deiD1 VAL 115 HB -0.71 -0.04 0.08 -0.04 2.12 1.41 3deiD1 VAL 115 HG13 -0.78 -0.02 -0.24 -0.04 0.97 -0.11 3deiD1 VAL 115 HG23 -0.34 -0.01 -0.28 -0.04 0.95 0.28 3deiD1 CYS 116 H -1.27 0.51 0.28 -0.55 8.50 7.47 3deiD1 CYS 116 HA -0.51 0.18 0.81 -0.75 4.58 4.31 3deiD1 CYS 116 HB2 -0.58 0.00 0.02 -0.04 2.97 2.37 3deiD1 CYS 116 HB3 -0.73 0.03 0.08 -0.04 2.97 2.31 3deiD1 VAL 117 H -0.20 0.32 0.23 -0.55 8.24 8.04 3deiD1 VAL 117 HA -0.11 0.12 0.91 -0.75 4.13 4.29 3deiD1 VAL 117 HB -0.21 -0.00 0.10 -0.04 2.12 1.97 3deiD1 VAL 117 HG13 -0.07 -0.02 -0.23 -0.04 0.97 0.61 3deiD1 VAL 117 HG23 -0.38 0.01 -0.24 -0.04 0.95 0.29 3deiD1 LEU 118 H 0.02 0.86 0.33 -0.55 8.37 9.03 3deiD1 LEU 118 HA 0.03 0.21 1.05 -0.75 4.35 4.88 3deiD1 LEU 118 HB2 0.06 -0.03 0.11 -0.04 1.64 1.74 3deiD1 LEU 118 HB3 0.06 -0.03 -0.09 -0.04 1.64 1.55 3deiD1 LEU 118 HG 0.08 -0.02 -0.36 -0.04 1.64 1.30 3deiD1 LEU 118 HD13 0.10 -0.01 -0.17 -0.04 0.93 0.82 3deiD1 LEU 118 HD23 0.07 0.04 -0.11 -0.04 0.89 0.85 3deiD1 LEU 119 H 0.02 0.70 0.34 -0.55 8.37 8.89 3deiD1 LEU 119 HA 0.04 0.24 0.93 -0.75 4.35 4.80 3deiD1 LEU 119 HB2 0.01 -0.05 0.31 -0.04 1.64 1.87 3deiD1 LEU 119 HB3 0.02 -0.01 0.15 -0.04 1.64 1.75 3deiD1 LEU 119 HG 0.01 -0.06 -0.41 -0.04 1.64 1.14 3deiD1 LEU 119 HD13 -0.01 -0.00 -0.08 -0.04 0.93 0.79 3deiD1 LEU 119 HD23 0.03 0.01 0.03 -0.04 0.89 0.93 3deiD1 SER 120 H 0.05 0.65 0.26 -0.55 8.46 8.88 3deiD1 SER 120 HA 0.15 0.13 0.37 -0.75 4.49 4.38 3deiD1 SER 120 HB2 0.15 0.07 0.05 -0.04 3.95 4.17 3deiD1 SER 120 HB3 0.13 -0.09 -0.09 -0.04 3.93 3.84 3deiD1 HIS 121 H 0.11 0.16 0.16 -0.55 8.41 8.29 3deiD1 HIS 121 HA -0.01 0.14 0.87 -0.75 4.63 4.88 3deiD1 HIS 121 HB2 -0.42 -0.04 0.10 -0.04 3.26 2.87 3deiD1 HIS 121 HB3 -0.18 0.06 -0.03 -0.04 3.20 3.00 3deiD1 HIS 121 HD2 -0.53 0.05 -0.09 -0.04 6.97 6.35 3deiD1 HIS 121 HE1 0.00 0.00 -0.04 -0.04 7.75 7.68 3deiD1 GLY 122 H 0.12 0.23 0.25 -0.55 8.43 8.48 3deiD1 GLY 122 HA2 0.20 0.02 0.63 -0.51 4.01 4.35 3deiD1 GLY 122 HA3 0.07 0.15 0.46 -0.51 4.01 4.18 3deiD1 GLU 123 H -0.00 0.13 0.01 -0.55 8.60 8.19 3deiD1 GLU 123 HA 0.01 0.21 0.56 -0.75 4.29 4.32 3deiD1 GLU 123 HB2 -0.02 0.01 -0.01 -0.04 2.09 2.03 3deiD1 GLU 123 HB3 -0.01 -0.07 0.14 -0.04 1.99 2.01 3deiD1 GLU 123 HG2 0.06 0.05 -0.05 -0.04 2.34 2.35 3deiD1 GLU 123 HG3 0.24 -0.08 -0.34 -0.04 2.34 2.12 3deiD1 GLU 124 H -0.04 0.14 0.06 -0.55 8.60 8.21 3deiD1 GLU 124 HA -0.07 0.07 0.66 -0.75 4.29 4.19 3deiD1 GLU 124 HB2 -0.08 0.28 0.25 -0.04 2.09 2.50 3deiD1 GLU 124 HB3 -0.07 -0.05 0.22 -0.04 1.99 2.05 3deiD1 GLU 124 HG2 -0.08 0.01 0.02 -0.04 2.34 2.24 3deiD1 GLU 124 HG3 -0.09 -0.01 -0.25 -0.04 2.34 1.95 3deiD1 GLY 125 H -0.05 0.22 0.20 -0.55 8.43 8.25 3deiD1 GLY 125 HA2 -0.04 0.01 0.34 -0.51 4.01 3.81 3deiD1 GLY 125 HA3 -0.07 0.12 0.56 -0.51 4.01 4.11 3deiD1 ILE 126 H -0.05 0.39 -0.42 -0.55 8.25 7.62 3deiD1 ILE 126 HA -0.09 0.05 0.91 -0.75 4.18 4.29 3deiD1 ILE 126 HB -0.32 0.01 -0.13 -0.04 1.89 1.41 3deiD1 ILE 126 HG12 -0.09 0.04 -0.60 -0.04 1.49 0.80 3deiD1 ILE 126 HG13 -0.15 -0.23 -0.18 -0.04 1.21 0.61 3deiD1 ILE 126 HG23 -0.13 0.02 -0.33 -0.04 0.93 0.44 3deiD1 ILE 126 HD13 -0.12 0.01 -0.15 -0.04 0.88 0.58 3deiD1 ILE 127 H -0.09 0.42 0.25 -0.55 8.25 8.28 3deiD1 ILE 127 HA -0.00 0.20 0.76 -0.75 4.18 4.38 3deiD1 ILE 127 HB 0.07 0.04 -0.07 -0.04 1.89 1.88 3deiD1 ILE 127 HG12 0.03 -0.01 -0.11 -0.04 1.49 1.35 3deiD1 ILE 127 HG13 -0.01 -0.03 -0.03 -0.04 1.21 1.09 3deiD1 ILE 127 HG23 0.05 -0.01 -0.21 -0.04 0.93 0.72 3deiD1 ILE 127 HD13 0.07 0.01 -0.22 -0.04 0.88 0.70 3deiD1 PHE 128 H 0.19 0.54 0.23 -0.55 8.34 8.75 3deiD1 PHE 128 HA 0.00 0.05 0.94 -0.75 4.62 4.86 3deiD1 PHE 128 HB2 -0.12 0.11 0.13 -0.04 3.15 3.23 3deiD1 PHE 128 HB3 -0.16 0.07 -0.15 -0.04 3.06 2.78 3deiD1 PHE 128 HD2 -0.06 0.04 -0.44 -0.04 7.28 6.78 3deiD1 PHE 128 HE2 -0.06 0.01 -0.18 -0.04 7.38 7.11 3deiD1 PHE 128 HZ -0.06 0.03 -0.11 -0.04 7.32 7.13 3deiD1 GLY 129 H 0.16 1.11 0.44 -0.55 8.43 9.59 3deiD1 GLY 129 HA2 0.18 0.21 0.76 -0.51 4.01 4.65 3deiD1 GLY 129 HA3 0.11 -0.17 0.33 -0.51 4.01 3.78 3deiD1 THR 130 H 0.09 0.51 0.19 -0.55 8.28 8.52 3deiD1 THR 130 HA 0.36 0.09 0.28 -0.75 4.39 4.37 3deiD1 THR 130 HB -0.19 -0.00 0.13 -0.04 4.32 4.22 3deiD1 THR 130 HG23 -0.11 0.10 -0.04 -0.04 1.22 1.13 3deiD1 ASN 131 H -0.07 -0.17 -0.28 -0.55 8.53 7.46 3deiD1 ASN 131 HA -0.24 0.18 0.88 -0.75 4.76 4.83 3deiD1 ASN 131 HB2 0.06 0.09 0.12 -0.04 2.88 3.12 3deiD1 ASN 131 HB3 -0.13 -0.02 0.02 -0.04 2.79 2.62 3deiD1 ASN 131 HD21 0.05 -0.05 -0.01 -0.04 7.03 6.98 3deiD1 ASN 131 HD22 0.08 0.11 0.00 -0.04 7.74 7.88 3deiD1 GLY 132 H 0.10 0.14 -0.11 -0.55 8.43 8.02 3deiD1 GLY 132 HA2 0.20 0.17 0.42 -0.51 4.01 4.29 3deiD1 GLY 132 HA3 0.09 0.09 0.35 -0.51 4.01 4.03 3deiD1 PRO 133 HA -0.58 0.12 0.57 -0.51 4.44 4.05 3deiD1 PRO 133 HB2 -0.39 0.02 -0.11 -0.04 2.28 1.76 3deiD1 PRO 133 HB3 -1.07 0.04 -0.02 -0.04 2.02 0.93 3deiD1 PRO 133 HG2 -0.07 0.03 0.02 -0.04 2.03 1.98 3deiD1 PRO 133 HG3 0.04 0.09 0.04 -0.04 2.03 2.15 3deiD1 PRO 133 HD2 0.04 0.10 0.19 -0.04 3.68 3.97 3deiD1 PRO 133 HD3 0.19 0.18 0.22 -0.04 3.65 4.20 3deiD1 VAL 134 H -0.29 0.70 0.32 -0.55 8.24 8.43 3deiD1 VAL 134 HA -0.07 0.10 0.80 -0.75 4.13 4.20 3deiD1 VAL 134 HB -0.02 0.00 -0.07 -0.04 2.12 1.99 3deiD1 VAL 134 HG13 0.01 -0.01 -0.23 -0.04 0.97 0.70 3deiD1 VAL 134 HG23 0.02 0.03 -0.03 -0.04 0.95 0.93 3deiD1 ASP 135 H -0.07 0.18 0.09 -0.55 8.40 8.06 3deiD1 ASP 135 HA -0.09 0.24 0.70 -0.75 4.63 4.73 3deiD1 ASP 135 HB2 -0.06 0.01 0.19 -0.04 2.71 2.80 3deiD1 ASP 135 HB3 -0.07 -0.10 0.05 -0.04 2.70 2.53 3deiD1 LEU 136 H -0.06 0.50 0.28 -0.55 8.37 8.55 3deiD1 LEU 136 HA -0.02 0.02 0.27 -0.75 4.35 3.87 3deiD1 LEU 136 HB2 -0.05 0.03 0.07 -0.04 1.64 1.65 3deiD1 LEU 136 HB3 -0.06 0.05 -0.10 -0.04 1.64 1.49 3deiD1 LEU 136 HG -0.01 -0.04 -0.29 -0.04 1.64 1.26 3deiD1 LEU 136 HD13 0.08 0.01 -0.13 -0.04 0.93 0.85 3deiD1 LEU 136 HD23 0.02 0.00 -0.14 -0.04 0.89 0.74 3deiD1 LYS 137 H -0.08 0.18 -0.21 -0.55 8.42 7.75 3deiD1 LYS 137 HA -0.11 0.06 0.27 -0.75 4.32 3.78 3deiD1 LYS 137 HB2 -0.09 0.00 0.08 -0.04 1.87 1.81 3deiD1 LYS 137 HB3 -0.09 0.01 -0.04 -0.04 1.79 1.63 3deiD1 LYS 137 HG2 -0.09 0.03 -0.02 -0.04 1.46 1.34 3deiD1 LYS 137 HG3 -0.10 0.02 -0.05 -0.04 1.46 1.29 3deiD1 LYS 137 HD2 -0.14 -0.04 -0.00 -0.04 1.69 1.47 3deiD1 LYS 137 HD3 -0.13 0.02 -0.01 -0.04 1.68 1.52 3deiD1 LYS 137 HE2 -0.11 0.01 -0.03 -0.04 2.99 2.83 3deiD1 LYS 137 HE3 -0.12 -0.00 -0.03 -0.04 2.99 2.80 3deiD1 LYS 138 H -0.08 0.24 -0.34 -0.55 8.42 7.68 3deiD1 LYS 138 HA -0.18 0.03 0.39 -0.75 4.32 3.81 3deiD1 LYS 138 HB2 -0.07 -0.10 0.13 -0.04 1.87 1.79 3deiD1 LYS 138 HB3 -0.04 0.08 0.10 -0.04 1.79 1.89 3deiD1 LYS 138 HG2 0.00 -0.06 -0.05 -0.04 1.46 1.31 3deiD1 LYS 138 HG3 -0.15 0.04 -0.05 -0.04 1.46 1.26 3deiD1 LYS 138 HD2 -0.05 0.03 -0.00 -0.04 1.69 1.62 3deiD1 LYS 138 HD3 -0.09 0.01 0.02 -0.04 1.68 1.58 3deiD1 LYS 138 HE2 -0.04 -0.05 0.03 -0.04 2.99 2.90 3deiD1 LYS 138 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 3deiD1 ILE 139 H -0.01 0.38 -0.08 -0.55 8.25 8.00 3deiD1 ILE 139 HA 0.24 0.10 0.51 -0.75 4.18 4.27 3deiD1 ILE 139 HB 0.29 -0.03 -0.03 -0.04 1.89 2.08 3deiD1 ILE 139 HG12 0.08 0.05 -0.13 -0.04 1.49 1.45 3deiD1 ILE 139 HG13 0.33 0.05 -0.47 -0.04 1.21 1.08 3deiD1 ILE 139 HG23 0.08 -0.00 -0.13 -0.04 0.93 0.84 3deiD1 ILE 139 HD13 0.21 -0.02 -0.15 -0.04 0.88 0.88 3deiD1 THR 140 H -0.03 0.51 -0.13 -0.55 8.28 8.08 3deiD1 THR 140 HA 0.24 0.14 0.51 -0.75 4.39 4.52 3deiD1 THR 140 HB -0.07 0.04 -0.08 -0.04 4.32 4.17 3deiD1 THR 140 HG23 -0.78 -0.00 -0.15 -0.04 1.22 0.25 3deiD1 ASN 141 H -0.08 0.47 -0.19 -0.55 8.53 8.18 3deiD1 ASN 141 HA -0.01 0.01 0.30 -0.75 4.76 4.31 3deiD1 ASN 141 HB2 -0.26 0.14 0.11 -0.04 2.88 2.83 3deiD1 ASN 141 HB3 -0.17 -0.03 -0.05 -0.04 2.79 2.50 3deiD1 ASN 141 HD21 -0.10 -0.08 -0.06 -0.04 7.03 6.74 3deiD1 ASN 141 HD22 -0.15 -0.01 -0.07 -0.04 7.74 7.47 3deiD1 PHE 142 H -0.07 0.21 -0.53 -0.55 8.34 7.39 3deiD1 PHE 142 HA -0.11 0.01 0.21 -0.75 4.62 3.97 3deiD1 PHE 142 HB2 -0.12 0.16 -0.07 -0.04 3.15 3.07 3deiD1 PHE 142 HB3 -0.59 0.03 -0.10 -0.04 3.06 2.35 3deiD1 PHE 142 HD2 -0.00 0.04 -0.00 -0.04 7.28 7.28 3deiD1 PHE 142 HE2 0.00 -0.08 -0.00 -0.04 7.38 7.26 3deiD1 PHE 142 HZ -0.00 -0.08 -0.03 -0.04 7.32 7.17 3deiD1 PHE 143 H 0.46 0.45 -0.63 -0.55 8.34 8.07 3deiD1 PHE 143 HA 0.05 0.18 0.79 -0.75 4.62 4.88 3deiD1 PHE 143 HB2 0.40 0.06 0.01 -0.04 3.15 3.58 3deiD1 PHE 143 HB3 -0.01 0.02 0.10 -0.04 3.06 3.13 3deiD1 PHE 143 HD2 -0.05 0.07 -0.06 -0.04 7.28 7.20 3deiD1 PHE 143 HE2 -0.22 0.04 -0.17 -0.04 7.38 6.98 3deiD1 PHE 143 HZ 0.01 -0.08 -0.14 -0.04 7.32 7.08 3deiD1 ARG 144 H 0.19 0.44 -0.22 -0.55 8.46 8.32 3deiD1 ARG 144 HA 0.50 0.19 0.42 -0.75 4.34 4.69 3deiD1 ARG 144 HB2 0.10 0.16 0.15 -0.04 1.90 2.26 3deiD1 ARG 144 HB3 0.10 -0.17 -0.03 -0.04 1.80 1.66 3deiD1 ARG 144 HG2 0.03 0.10 -0.06 -0.04 1.67 1.70 3deiD1 ARG 144 HG3 0.12 0.04 -0.00 -0.04 1.67 1.79 3deiD1 ARG 144 HD2 -0.07 -0.07 -0.09 -0.04 3.22 2.95 3deiD1 ARG 144 HD3 -0.04 -0.05 0.02 -0.04 3.22 3.10 3deiD1 GLY 145 H 0.24 0.47 0.27 -0.55 8.43 8.86 3deiD1 GLY 145 HA2 0.08 0.09 0.31 -0.51 4.01 3.98 3deiD1 GLY 145 HA3 0.10 0.01 0.35 -0.51 4.01 3.96 3deiD1 ASP 146 H 0.07 -0.01 -0.46 -0.55 8.40 7.45 3deiD1 ASP 146 HA 0.03 0.16 0.45 -0.75 4.63 4.52 3deiD1 ASP 146 HB2 0.02 0.01 0.14 -0.04 2.71 2.84 3deiD1 ASP 146 HB3 0.03 -0.04 0.02 -0.04 2.70 2.67 3deiD1 ARG 147 H 0.04 0.56 -0.20 -0.55 8.46 8.30 3deiD1 ARG 147 HA 0.01 0.12 0.92 -0.75 4.34 4.64 3deiD1 ARG 147 HB2 0.03 -0.10 -0.08 -0.04 1.90 1.71 3deiD1 ARG 147 HB3 0.01 0.21 -0.02 -0.04 1.80 1.96 3deiD1 ARG 147 HG2 0.03 0.03 0.00 -0.04 1.67 1.69 3deiD1 ARG 147 HG3 0.03 -0.01 0.04 -0.04 1.67 1.68 3deiD1 ARG 147 HD2 0.10 0.01 -0.09 -0.04 3.22 3.20 3deiD1 ARG 147 HD3 0.07 -0.07 -0.05 -0.04 3.22 3.13 3deiD1 CYS 148 H 0.01 0.28 -0.10 -0.55 8.50 8.14 3deiD1 CYS 148 HA -0.06 0.26 0.91 -0.75 4.58 4.93 3deiD1 CYS 148 HB2 -0.19 0.21 0.19 -0.04 2.97 3.13 3deiD1 CYS 148 HB3 -0.03 0.03 0.05 -0.04 2.97 2.98 3deiD1 ARG 149 H -0.01 0.36 -0.32 -0.55 8.46 7.94 3deiD1 ARG 149 HA 0.01 0.17 0.30 -0.75 4.34 4.07 3deiD1 ARG 149 HB2 0.01 0.06 0.05 -0.04 1.90 1.98 3deiD1 ARG 149 HB3 0.01 -0.02 0.02 -0.04 1.80 1.77 3deiD1 ARG 149 HG2 0.02 0.02 0.05 -0.04 1.67 1.72 3deiD1 ARG 149 HG3 0.02 0.01 0.01 -0.04 1.67 1.66 3deiD1 ARG 149 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.18 3deiD1 ARG 149 HD3 0.01 -0.01 -0.04 -0.04 3.22 3.14 3deiD1 SER 150 H 0.00 0.12 -0.28 -0.55 8.46 7.75 3deiD1 SER 150 HA 0.01 0.13 0.38 -0.75 4.49 4.25 3deiD1 SER 150 HB2 0.07 -0.12 -0.06 -0.04 3.95 3.80 3deiD1 SER 150 HB3 0.03 -0.01 0.06 -0.04 3.93 3.97 3deiD1 LEU 151 H -0.06 0.47 -0.31 -0.55 8.37 7.92 3deiD1 LEU 151 HA -0.11 0.23 0.71 -0.75 4.35 4.43 3deiD1 LEU 151 HB2 -0.20 0.02 0.03 -0.04 1.64 1.46 3deiD1 LEU 151 HB3 -0.15 0.03 -0.01 -0.04 1.64 1.47 3deiD1 LEU 151 HG -0.47 -0.10 -0.17 -0.04 1.64 0.85 3deiD1 LEU 151 HD13 -0.72 -0.02 -0.06 -0.04 0.93 0.09 3deiD1 LEU 151 HD23 -0.12 0.05 -0.19 -0.04 0.89 0.59 3deiD1 THR 152 H -0.02 0.24 -0.21 -0.55 8.28 7.74 3deiD1 THR 152 HA 0.01 -0.04 0.48 -0.75 4.39 4.10 3deiD1 THR 152 HB 0.02 0.21 0.17 -0.04 4.32 4.68 3deiD1 THR 152 HG23 0.04 -0.04 -0.13 -0.04 1.22 1.05 3deiD1 GLY 153 H 0.04 0.14 0.14 -0.55 8.43 8.20 3deiD1 GLY 153 HA2 0.09 -0.09 0.34 -0.51 4.01 3.84 3deiD1 GLY 153 HA3 0.07 0.15 0.65 -0.51 4.01 4.37 3deiD1 LYS 154 H -0.03 0.40 -0.49 -0.55 8.42 7.74 3deiD1 LYS 154 HA -0.06 0.08 0.81 -0.75 4.32 4.40 3deiD1 LYS 154 HB2 -0.13 0.04 -0.06 -0.04 1.87 1.68 3deiD1 LYS 154 HB3 -0.16 0.22 -0.00 -0.04 1.79 1.80 3deiD1 LYS 154 HG2 -0.09 -0.03 -0.07 -0.04 1.46 1.23 3deiD1 LYS 154 HG3 -0.06 -0.02 -0.28 -0.04 1.46 1.05 3deiD1 LYS 154 HD2 -0.17 -0.13 -0.12 -0.04 1.69 1.23 3deiD1 LYS 154 HD3 -0.33 0.07 -0.12 -0.04 1.68 1.25 3deiD1 LYS 154 HE2 -0.52 -0.12 -0.02 -0.04 2.99 2.29 3deiD1 LYS 154 HE3 -0.13 -0.03 -0.08 -0.04 2.99 2.72 3deiD1 PRO 155 HA -0.38 0.29 0.59 -0.51 4.44 4.42 3deiD1 PRO 155 HB2 -0.41 -0.05 -0.00 -0.04 2.28 1.77 3deiD1 PRO 155 HB3 -0.94 -0.10 0.07 -0.04 2.02 1.00 3deiD1 PRO 155 HG2 -0.43 0.04 0.16 -0.04 2.03 1.76 3deiD1 PRO 155 HG3 -1.04 -0.07 0.10 -0.04 2.03 0.97 3deiD1 PRO 155 HD2 -0.32 0.42 0.35 -0.04 3.68 4.09 3deiD1 PRO 155 HD3 -0.91 0.08 0.29 -0.04 3.65 3.07 3deiD1 LYS 156 H -0.37 0.48 0.37 -0.55 8.42 8.34 3deiD1 LYS 156 HA -0.25 0.16 0.94 -0.75 4.32 4.41 3deiD1 LYS 156 HB2 -0.59 -0.09 0.18 -0.04 1.87 1.32 3deiD1 LYS 156 HB3 -0.21 -0.09 -0.00 -0.04 1.79 1.46 3deiD1 LYS 156 HG2 -0.18 -0.02 0.00 -0.04 1.46 1.22 3deiD1 LYS 156 HG3 -0.22 0.07 -0.15 -0.04 1.46 1.12 3deiD1 LYS 156 HD2 -0.36 0.34 0.23 -0.04 1.69 1.86 3deiD1 LYS 156 HD3 -1.13 -0.16 0.04 -0.04 1.68 0.39 3deiD1 LYS 156 HE2 -0.32 -0.04 0.03 -0.04 2.99 2.62 3deiD1 LYS 156 HE3 -0.13 -0.01 -0.03 -0.04 2.99 2.78 3deiD1 LEU 157 H -0.48 0.90 0.38 -0.55 8.37 8.63 3deiD1 LEU 157 HA -0.18 0.15 0.85 -0.75 4.35 4.41 3deiD1 LEU 157 HB2 -0.30 -0.02 0.18 -0.04 1.64 1.45 3deiD1 LEU 157 HB3 -0.05 -0.07 -0.02 -0.04 1.64 1.46 3deiD1 LEU 157 HG -0.21 0.22 -0.01 -0.04 1.64 1.60 3deiD1 LEU 157 HD13 -0.18 -0.02 -0.08 -0.04 0.93 0.61 3deiD1 LEU 157 HD23 -0.05 -0.03 -0.28 -0.04 0.89 0.49 3deiD1 PHE 158 H 0.01 0.65 0.40 -0.55 8.34 8.85 3deiD1 PHE 158 HA -0.21 0.33 0.98 -0.75 4.62 4.97 3deiD1 PHE 158 HB2 -0.13 -0.02 0.14 -0.04 3.15 3.11 3deiD1 PHE 158 HB3 -0.05 -0.08 -0.08 -0.04 3.06 2.81 3deiD1 PHE 158 HD2 -0.18 0.03 -0.12 -0.04 7.28 6.97 3deiD1 PHE 158 HE2 0.02 0.05 -0.15 -0.04 7.38 7.26 3deiD1 PHE 158 HZ 0.08 0.07 -0.09 -0.04 7.32 7.34 3deiD1 ILE 159 H -0.06 0.51 0.23 -0.55 8.25 8.38 3deiD1 ILE 159 HA 0.12 0.28 1.01 -0.75 4.18 4.84 3deiD1 ILE 159 HB -0.04 0.04 0.15 -0.04 1.89 2.00 3deiD1 ILE 159 HG12 0.10 -0.03 -0.07 -0.04 1.49 1.46 3deiD1 ILE 159 HG13 0.21 0.04 0.04 -0.04 1.21 1.46 3deiD1 ILE 159 HG23 0.16 -0.02 -0.22 -0.04 0.93 0.81 3deiD1 ILE 159 HD13 0.11 -0.01 -0.23 -0.04 0.88 0.72 3deiD1 ILE 160 H 0.07 0.62 0.18 -0.55 8.25 8.57 3deiD1 ILE 160 HA 0.07 0.15 0.98 -0.75 4.18 4.63 3deiD1 ILE 160 HB 0.05 -0.04 0.13 -0.04 1.89 1.99 3deiD1 ILE 160 HG12 -0.16 0.05 -0.24 -0.04 1.49 1.09 3deiD1 ILE 160 HG13 -0.59 0.01 -0.14 -0.04 1.21 0.46 3deiD1 ILE 160 HG23 0.09 -0.02 -0.16 -0.04 0.93 0.80 3deiD1 ILE 160 HD13 0.03 0.00 -0.27 -0.04 0.88 0.60 3deiD1 GLN 161 H 0.10 0.86 0.25 -0.55 8.47 9.13 3deiD1 GLN 161 HA 0.12 0.09 0.95 -0.75 4.36 4.76 3deiD1 GLN 161 HB2 0.23 -0.04 0.04 -0.04 2.15 2.34 3deiD1 GLN 161 HB3 0.09 0.08 0.29 -0.04 2.02 2.44 3deiD1 GLN 161 HG2 0.07 -0.09 0.07 -0.04 2.40 2.42 3deiD1 GLN 161 HG3 0.04 0.05 0.07 -0.04 2.39 2.51 3deiD1 GLN 161 HE21 -0.09 -0.03 -0.21 -0.04 6.97 6.61 3deiD1 GLN 161 HE22 -0.05 0.06 -0.17 -0.04 7.69 7.49 3deiD1 ALA 162 H 0.04 0.39 -0.13 -0.55 8.40 8.15 3deiD1 ALA 162 HA 0.01 0.32 0.57 -0.75 4.34 4.49 3deiD1 ALA 162 HB3 0.06 -0.01 -0.19 -0.04 1.41 1.24 3deiD1 ARG 164 HA -0.05 -0.01 -0.26 -0.75 4.34 3.27 3deiD1 ARG 164 HB2 -0.06 0.11 0.05 -0.04 1.90 1.97 3deiD1 ARG 164 HB3 -0.13 -0.23 0.07 -0.04 1.80 1.48 3deiD1 ARG 164 HG2 -0.03 -0.03 -0.28 -0.04 1.67 1.29 3deiD1 ARG 164 HG3 -0.06 0.06 0.31 -0.04 1.67 1.94 3deiD1 ARG 164 HD2 -0.08 -0.08 -0.03 -0.04 3.22 2.99 3deiD1 ARG 164 HD3 -0.20 0.19 -0.49 -0.04 3.22 2.67 3deiD1 GLY 165 H -0.05 0.59 -0.04 -0.55 8.43 8.39 3deiD1 GLY 165 HA2 -0.04 -0.08 0.20 -0.51 4.01 3.59 3deiD1 GLY 165 HA3 -0.07 0.10 0.56 -0.51 4.01 4.09 3deiD1 THR 166 H -0.08 0.08 0.19 -0.55 8.28 7.93 3deiD1 THR 166 HA 0.01 0.15 0.63 -0.75 4.39 4.42 3deiD1 THR 166 HB -0.08 0.00 0.07 -0.04 4.32 4.28 3deiD1 THR 166 HG23 -0.04 -0.01 0.00 -0.04 1.22 1.14 3deiD1 GLU 167 H -0.19 0.25 0.14 -0.55 8.60 8.26 3deiD1 GLU 167 HA -0.18 -0.01 0.33 -0.75 4.29 3.68 3deiD1 GLU 167 HB2 -0.75 0.15 -0.14 -0.04 2.09 1.30 3deiD1 GLU 167 HB3 -1.01 -0.01 -0.11 -0.04 1.99 0.82 3deiD1 GLU 167 HG2 -0.29 -0.01 0.04 -0.04 2.34 2.04 3deiD1 GLU 167 HG3 -0.26 -0.06 0.08 -0.04 2.34 2.07 3deiD1 LEU 168 H -0.01 0.15 0.16 -0.55 8.37 8.14 3deiD1 LEU 168 HA 0.24 0.15 0.94 -0.75 4.35 4.93 3deiD1 LEU 168 HB2 0.05 -0.01 0.11 -0.04 1.64 1.75 3deiD1 LEU 168 HB3 0.19 0.03 0.04 -0.04 1.64 1.85 3deiD1 LEU 168 HG -0.10 0.03 -0.18 -0.04 1.64 1.35 3deiD1 LEU 168 HD13 -0.22 -0.01 -0.03 -0.04 0.93 0.63 3deiD1 LEU 168 HD23 -0.22 0.00 -0.01 -0.04 0.89 0.63 3deiD1 ASP 169 H 0.29 0.26 0.12 -0.55 8.40 8.51 3deiD1 ASP 169 HA 0.19 0.01 0.54 -0.75 4.63 4.61 3deiD1 ASP 169 HB2 -0.17 0.02 0.08 -0.04 2.71 2.59 3deiD1 ASP 169 HB3 0.09 0.04 0.02 -0.04 2.70 2.82 3deiD1 CYS 170 H 0.11 0.15 0.26 -0.55 8.50 8.47 3deiD1 CYS 170 HA 0.10 0.17 0.66 -0.75 4.58 4.75 3deiD1 CYS 170 HB2 0.06 -0.05 0.12 -0.04 2.97 3.06 3deiD1 CYS 170 HB3 0.05 0.04 0.16 -0.04 2.97 3.18 3deiD1 GLY 171 H 0.06 -0.10 -0.17 -0.55 8.43 7.68 3deiD1 GLY 171 HA2 0.04 -0.02 0.27 -0.51 4.01 3.79 3deiD1 GLY 171 HA3 0.05 0.14 0.07 -0.51 4.01 3.76 3deiD1 ILE 172 H 0.03 0.30 0.17 -0.55 8.25 8.20 3deiD1 ILE 172 HA 0.02 0.10 0.65 -0.75 4.18 4.20 3deiD1 ILE 172 HB 0.02 0.09 -0.18 -0.04 1.89 1.78 3deiD1 ILE 172 HG12 0.02 -0.09 0.11 -0.04 1.49 1.48 3deiD1 ILE 172 HG13 0.02 0.01 0.00 -0.04 1.21 1.20 3deiD1 ILE 172 HG23 0.02 -0.01 -0.08 -0.04 0.93 0.82 3deiD1 ILE 172 HD13 0.01 -0.04 -0.15 -0.04 0.88 0.66 3deiD1 GLU 173 H 0.02 0.14 0.06 -0.55 8.60 8.27 3deiD1 GLU 173 HA 0.01 0.19 0.46 -0.75 4.29 4.21 3deiD1 GLU 173 HB2 0.01 0.03 0.08 -0.04 2.09 2.17 3deiD1 GLU 173 HB3 0.01 -0.01 0.10 -0.04 1.99 2.05 3deiD1 GLU 173 HG2 0.01 -0.01 0.05 -0.04 2.34 2.34 3deiD1 GLU 173 HG3 0.01 0.05 0.07 -0.04 2.34 2.42 3deiD1 HIS 185 HA 0.02 -0.01 0.18 -0.75 4.63 4.05 3deiD1 HIS 185 HB2 0.01 -0.01 -0.02 -0.04 3.26 3.21 3deiD1 HIS 185 HB3 0.01 -0.01 0.05 -0.04 3.20 3.20 3deiD1 HIS 185 HD2 0.01 0.01 0.03 -0.04 6.97 6.97 3deiD1 HIS 185 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.69 3deiD1 LYS 186 H -0.37 0.12 0.10 -0.55 8.42 7.71 3deiD1 LYS 186 HA 0.00 0.17 0.85 -0.75 4.32 4.60 3deiD1 LYS 186 HB2 -0.15 -0.04 0.03 -0.04 1.87 1.68 3deiD1 LYS 186 HB3 -0.03 0.03 -0.01 -0.04 1.79 1.73 3deiD1 LYS 186 HG2 0.03 0.01 -0.01 -0.04 1.46 1.45 3deiD1 LYS 186 HG3 0.04 -0.01 -0.13 -0.04 1.46 1.33 3deiD1 LYS 186 HD2 -0.11 -0.00 -0.01 -0.04 1.69 1.53 3deiD1 LYS 186 HD3 -0.06 -0.02 -0.03 -0.04 1.68 1.53 3deiD1 LYS 186 HE2 0.08 0.02 -0.03 -0.04 2.99 3.02 3deiD1 LYS 186 HE3 0.06 -0.02 -0.02 -0.04 2.99 2.96 3deiD1 ILE 187 H 0.02 0.21 0.16 -0.55 8.25 8.09 3deiD1 ILE 187 HA 0.01 0.14 0.47 -0.75 4.18 4.04 3deiD1 ILE 187 HB 0.05 0.01 0.09 -0.04 1.89 2.00 3deiD1 ILE 187 HG12 0.04 0.00 -0.03 -0.04 1.49 1.47 3deiD1 ILE 187 HG13 0.06 -0.02 -0.14 -0.04 1.21 1.06 3deiD1 ILE 187 HG23 0.03 0.02 -0.10 -0.04 0.93 0.83 3deiD1 ILE 187 HD13 0.07 0.00 -0.05 -0.04 0.88 0.86 3deiD1 PRO 188 HA 0.03 0.07 0.50 -0.51 4.44 4.52 3deiD1 PRO 188 HB2 0.05 -0.10 0.03 -0.04 2.28 2.22 3deiD1 PRO 188 HB3 0.02 0.04 0.11 -0.04 2.02 2.15 3deiD1 PRO 188 HG2 0.03 0.07 0.07 -0.04 2.03 2.16 3deiD1 PRO 188 HG3 0.02 0.07 0.05 -0.04 2.03 2.13 3deiD1 PRO 188 HD2 0.05 0.10 0.19 -0.04 3.68 3.98 3deiD1 PRO 188 HD3 0.02 0.20 0.19 -0.04 3.65 4.01 3deiD1 VAL 189 H 0.03 0.14 0.20 -0.55 8.24 8.06 3deiD1 VAL 189 HA 0.09 0.15 0.44 -0.75 4.13 4.06 3deiD1 VAL 189 HB 0.07 -0.10 0.08 -0.04 2.12 2.13 3deiD1 VAL 189 HG13 0.03 0.03 0.07 -0.04 0.97 1.06 3deiD1 VAL 189 HG23 0.01 0.01 -0.06 -0.04 0.95 0.87 3deiD1 ASP 190 H 0.04 -0.01 -0.23 -0.55 8.40 7.66 3deiD1 ASP 190 HA -0.13 0.17 0.56 -0.75 4.63 4.48 3deiD1 ASP 190 HB2 -0.02 -0.07 0.05 -0.04 2.71 2.63 3deiD1 ASP 190 HB3 -0.05 0.03 0.04 -0.04 2.70 2.68 3deiD1 ALA 191 H 0.14 0.23 -0.49 -0.55 8.40 7.73 3deiD1 ALA 191 HA 0.17 0.11 0.53 -0.75 4.34 4.40 3deiD1 ALA 191 HB3 0.11 0.02 0.08 -0.04 1.41 1.57 3deiD1 ASP 192 H 0.18 0.37 0.26 -0.55 8.40 8.66 3deiD1 ASP 192 HA 0.19 -0.17 0.33 -0.75 4.63 4.22 3deiD1 ASP 192 HB2 0.01 0.23 0.11 -0.04 2.71 3.02 3deiD1 ASP 192 HB3 0.00 -0.04 -0.09 -0.04 2.70 2.53 3deiD1 PHE 193 H 0.38 0.19 -0.28 -0.55 8.34 8.07 3deiD1 PHE 193 HA -0.03 0.29 0.99 -0.75 4.62 5.11 3deiD1 PHE 193 HB2 0.10 0.06 0.04 -0.04 3.15 3.30 3deiD1 PHE 193 HB3 -0.30 -0.07 -0.07 -0.04 3.06 2.58 3deiD1 PHE 193 HD2 -0.03 0.04 -0.29 -0.04 7.28 6.95 3deiD1 PHE 193 HE2 0.16 0.02 -0.04 -0.04 7.38 7.48 3deiD1 PHE 193 HZ 0.19 -0.03 -0.40 -0.04 7.32 7.03 3deiD1 LEU 194 H -0.08 0.55 0.21 -0.55 8.37 8.50 3deiD1 LEU 194 HA 0.09 0.23 0.72 -0.75 4.35 4.63 3deiD1 LEU 194 HB2 0.07 -0.01 -0.12 -0.04 1.64 1.53 3deiD1 LEU 194 HB3 0.07 0.00 0.02 -0.04 1.64 1.69 3deiD1 LEU 194 HG 0.08 0.02 -0.17 -0.04 1.64 1.53 3deiD1 LEU 194 HD13 0.05 -0.01 -0.11 -0.04 0.93 0.82 3deiD1 LEU 194 HD23 0.11 -0.01 -0.37 -0.04 0.89 0.57 3deiD1 TYR 195 H 0.27 0.68 0.21 -0.55 8.29 8.89 3deiD1 TYR 195 HA 0.02 0.33 1.09 -0.75 4.56 5.25 3deiD1 TYR 195 HB2 -0.02 -0.02 0.19 -0.04 3.06 3.17 3deiD1 TYR 195 HB3 -0.53 -0.03 0.01 -0.04 2.98 2.40 3deiD1 TYR 195 HD2 -0.05 0.07 -0.05 -0.04 7.15 7.08 3deiD1 TYR 195 HE2 -0.17 0.00 -0.14 -0.04 6.85 6.50 3deiD1 ALA 196 H 0.08 0.56 0.21 -0.55 8.40 8.70 3deiD1 ALA 196 HA 0.12 0.09 0.85 -0.75 4.34 4.65 3deiD1 ALA 196 HB3 0.28 -0.01 0.06 -0.04 1.41 1.70 3deiD1 TYR 197 H 0.15 0.62 0.18 -0.55 8.29 8.69 3deiD1 TYR 197 HA -0.07 0.10 0.90 -0.75 4.56 4.73 3deiD1 TYR 197 HB2 -0.11 0.16 0.16 -0.04 3.06 3.23 3deiD1 TYR 197 HB3 -0.13 -0.02 0.11 -0.04 2.98 2.90 3deiD1 TYR 197 HD2 -0.01 0.15 0.02 -0.04 7.15 7.26 3deiD1 TYR 197 HE2 -0.06 -0.04 -0.04 -0.04 6.85 6.67 3deiD1 SER 198 H -0.14 0.28 0.32 -0.55 8.46 8.39 3deiD1 SER 198 HA -1.47 0.01 0.50 -0.75 4.49 2.78 3deiD1 SER 198 HB2 -0.13 -0.04 0.01 -0.04 3.95 3.76 3deiD1 SER 198 HB3 0.01 -0.13 0.15 -0.04 3.93 3.93 3deiD1 THR 199 H -0.12 0.07 0.07 -0.55 8.28 7.75 3deiD1 THR 199 HA -0.12 0.33 0.86 -0.75 4.39 4.70 3deiD1 THR 199 HB -0.01 0.20 -0.00 -0.04 4.32 4.46 3deiD1 THR 199 HG23 -0.07 -0.02 -0.19 -0.04 1.22 0.91 3deiD1 ALA 200 H -0.12 0.04 0.12 -0.55 8.40 7.90 3deiD1 ALA 200 HA -0.09 0.14 0.62 -0.75 4.34 4.26 3deiD1 ALA 200 HB3 -0.09 0.01 0.07 -0.04 1.41 1.35 3deiD1 PRO 201 HA -0.14 -0.01 0.47 -0.51 4.44 4.26 3deiD1 PRO 201 HB2 -0.07 0.03 -0.01 -0.04 2.28 2.19 3deiD1 PRO 201 HB3 -0.15 0.00 0.11 -0.04 2.02 1.94 3deiD1 PRO 201 HG2 -0.03 0.03 0.09 -0.04 2.03 2.08 3deiD1 PRO 201 HG3 -0.10 0.05 0.08 -0.04 2.03 2.02 3deiD1 PRO 201 HD2 -0.06 0.10 0.21 -0.04 3.68 3.89 3deiD1 PRO 201 HD3 -0.18 0.17 0.13 -0.04 3.65 3.73 3deiD1 GLY 202 H -0.08 0.21 0.12 -0.55 8.43 8.13 3deiD1 GLY 202 HA2 -0.10 0.12 0.33 -0.51 4.01 3.84 3deiD1 GLY 202 HA3 -0.15 0.05 0.42 -0.51 4.01 3.82 3deiD1 TYR 203 H 0.08 0.40 -0.46 -0.55 8.29 7.76 3deiD1 TYR 203 HA -0.04 0.06 0.39 -0.75 4.56 4.22 3deiD1 TYR 203 HB2 -0.07 0.18 -0.05 -0.04 3.06 3.09 3deiD1 TYR 203 HB3 -0.04 0.08 -0.08 -0.04 2.98 2.90 3deiD1 TYR 203 HD2 -0.02 0.13 -0.32 -0.04 7.15 6.90 3deiD1 TYR 203 HE2 -0.00 -0.01 -0.27 -0.04 6.85 6.52 3deiD1 TYR 204 H 0.14 0.59 0.06 -0.55 8.29 8.53 3deiD1 TYR 204 HA -0.17 0.14 0.62 -0.75 4.56 4.40 3deiD1 TYR 204 HB2 -0.23 0.10 0.18 -0.04 3.06 3.07 3deiD1 TYR 204 HB3 -0.37 -0.02 0.11 -0.04 2.98 2.66 3deiD1 TYR 204 HD2 -0.97 0.00 -0.15 -0.04 7.15 5.99 3deiD1 TYR 204 HE2 -0.89 -0.08 -0.06 -0.04 6.85 5.78 3deiD1 SER 205 H -0.92 0.15 0.10 -0.55 8.46 7.25 3deiD1 SER 205 HA -0.32 0.13 0.67 -0.75 4.49 4.21 3deiD1 SER 205 HB2 -0.26 0.18 -0.05 -0.04 3.95 3.78 3deiD1 SER 205 HB3 -0.32 -0.08 0.06 -0.04 3.93 3.55 3deiD1 TRP 206 H -0.36 0.22 0.08 -0.55 7.97 7.36 3deiD1 TRP 206 HA -0.25 0.07 0.37 -0.75 4.62 4.06 3deiD1 TRP 206 HB2 -1.77 0.02 0.08 -0.04 3.23 1.52 3deiD1 TRP 206 HB3 -1.94 -0.01 -0.11 -0.04 3.23 1.13 3deiD1 TRP 206 HD1 -0.28 0.12 -0.18 -0.04 7.22 6.83 3deiD1 TRP 206 HE1 0.09 0.03 -0.06 -0.04 10.20 10.22 3deiD1 TRP 206 HE3 0.07 -0.03 -0.00 -0.04 7.59 7.59 3deiD1 TRP 206 HZ2 0.12 0.06 -0.01 -0.04 7.44 7.57 3deiD1 TRP 206 HZ3 0.11 -0.02 0.00 -0.04 7.13 7.19 3deiD1 TRP 206 HH2 0.21 -0.04 0.00 -0.04 7.19 7.31 3deiD1 ARG 207 H 0.21 0.25 0.23 -0.55 8.46 8.59 3deiD1 ARG 207 HA 0.07 -0.01 0.85 -0.75 4.34 4.49 3deiD1 ARG 207 HB2 -0.03 0.04 -0.09 -0.04 1.90 1.78 3deiD1 ARG 207 HB3 0.08 0.03 0.05 -0.04 1.80 1.92 3deiD1 ARG 207 HG2 0.10 0.19 -0.25 -0.04 1.67 1.67 3deiD1 ARG 207 HG3 0.08 -0.19 -0.07 -0.04 1.67 1.45 3deiD1 ARG 207 HD2 0.04 -0.07 -0.10 -0.04 3.22 3.04 3deiD1 ARG 207 HD3 0.00 0.01 -0.04 -0.04 3.22 3.15 3deiD1 ASN 208 H 0.24 0.31 -0.25 -0.55 8.53 8.29 3deiD1 ASN 208 HA 0.23 0.18 0.74 -0.75 4.76 5.15 3deiD1 ASN 208 HB2 0.39 0.18 0.08 -0.04 2.88 3.48 3deiD1 ASN 208 HB3 0.22 -0.23 0.16 -0.04 2.79 2.90 3deiD1 ASN 208 HD21 0.09 0.07 0.04 -0.04 7.03 7.19 3deiD1 ASN 208 HD22 0.18 0.14 0.02 -0.04 7.74 8.05 3deiD1 SER 209 H 0.13 0.19 0.18 -0.55 8.46 8.42 3deiD1 SER 209 HA 0.09 0.17 0.52 -0.75 4.49 4.51 3deiD1 SER 209 HB2 0.08 0.03 0.07 -0.04 3.95 4.08 3deiD1 SER 209 HB3 0.07 -0.00 0.05 -0.04 3.93 4.00 3deiD1 LYS 210 H 0.09 -0.02 0.04 -0.55 8.42 7.99 3deiD1 LYS 210 HA 0.05 0.23 0.72 -0.75 4.32 4.57 3deiD1 LYS 210 HB2 0.05 0.04 -0.00 -0.04 1.87 1.91 3deiD1 LYS 210 HB3 0.03 0.07 0.07 -0.04 1.79 1.93 3deiD1 LYS 210 HG2 0.06 -0.12 0.02 -0.04 1.46 1.38 3deiD1 LYS 210 HG3 0.03 0.08 -0.00 -0.04 1.46 1.53 3deiD1 LYS 210 HD2 0.04 0.08 -0.19 -0.04 1.69 1.58 3deiD1 LYS 210 HD3 0.05 -0.05 -0.14 -0.04 1.68 1.50 3deiD1 LYS 210 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 3deiD1 LYS 210 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 3deiD1 ASP 211 H 0.11 -0.18 -0.01 -0.55 8.40 7.77 3deiD1 ASP 211 HA 0.07 0.27 0.90 -0.75 4.63 5.11 3deiD1 ASP 211 HB2 0.14 -0.03 0.04 -0.04 2.71 2.83 3deiD1 ASP 211 HB3 0.12 0.06 -0.01 -0.04 2.70 2.83 3deiD1 GLY 212 H 0.14 -0.18 -0.13 -0.55 8.43 7.72 3deiD1 GLY 212 HA2 0.11 0.22 0.32 -0.51 4.01 4.14 3deiD1 GLY 212 HA3 0.11 0.19 0.77 -0.51 4.01 4.57 3deiD1 SER 213 H 0.11 0.13 0.15 -0.55 8.46 8.30 3deiD1 SER 213 HA 0.14 0.08 0.69 -0.75 4.49 4.65 3deiD1 SER 213 HB2 0.06 0.05 0.02 -0.04 3.95 4.04 3deiD1 SER 213 HB3 0.06 0.07 0.10 -0.04 3.93 4.12 3deiD1 TRP 214 H 0.13 0.54 0.29 -0.55 7.97 8.38 3deiD1 TRP 214 HA -0.13 0.09 0.24 -0.75 4.62 4.07 3deiD1 TRP 214 HB2 -0.22 -0.02 0.10 -0.04 3.23 3.06 3deiD1 TRP 214 HB3 -1.27 0.06 0.01 -0.04 3.23 2.00 3deiD1 TRP 214 HD1 0.17 -0.05 0.00 -0.04 7.22 7.30 3deiD1 TRP 214 HE1 0.18 -0.05 -0.17 -0.04 10.20 10.11 3deiD1 TRP 214 HE3 -0.09 0.07 -0.03 -0.04 7.59 7.51 3deiD1 TRP 214 HZ2 -0.32 -0.02 -0.27 -0.04 7.44 6.79 3deiD1 TRP 214 HZ3 0.12 0.02 -0.18 -0.04 7.13 7.05 3deiD1 TRP 214 HH2 -0.31 0.04 -0.27 -0.04 7.19 6.61 3deiD1 PHE 215 H 0.26 0.08 -0.12 -0.55 8.34 8.01 3deiD1 PHE 215 HA 0.03 0.15 0.35 -0.75 4.62 4.40 3deiD1 PHE 215 HB2 0.02 0.10 0.09 -0.04 3.15 3.33 3deiD1 PHE 215 HB3 0.02 -0.11 0.05 -0.04 3.06 2.98 3deiD1 PHE 215 HD2 0.04 -0.03 -0.09 -0.04 7.28 7.17 3deiD1 PHE 215 HE2 0.04 0.00 -0.20 -0.04 7.38 7.19 3deiD1 PHE 215 HZ 0.06 -0.05 -0.27 -0.04 7.32 7.02 3deiD1 ILE 216 H 0.08 0.06 -0.22 -0.55 8.25 7.62 3deiD1 ILE 216 HA -0.27 0.06 0.31 -0.75 4.18 3.53 3deiD1 ILE 216 HB 0.04 0.04 0.04 -0.04 1.89 1.97 3deiD1 ILE 216 HG12 0.07 -0.09 0.00 -0.04 1.49 1.44 3deiD1 ILE 216 HG13 0.04 -0.01 -0.00 -0.04 1.21 1.19 3deiD1 ILE 216 HG23 -0.01 0.00 -0.13 -0.04 0.93 0.76 3deiD1 ILE 216 HD13 -0.06 0.02 -0.13 -0.04 0.88 0.67 3deiD1 GLN 217 H 0.08 0.39 -0.30 -0.55 8.47 8.10 3deiD1 GLN 217 HA 0.06 0.03 0.36 -0.75 4.36 4.06 3deiD1 GLN 217 HB2 0.19 0.15 0.09 -0.04 2.15 2.54 3deiD1 GLN 217 HB3 0.20 -0.00 -0.07 -0.04 2.02 2.11 3deiD1 GLN 217 HG2 0.12 0.01 -0.05 -0.04 2.40 2.44 3deiD1 GLN 217 HG3 0.15 0.00 -0.15 -0.04 2.39 2.35 3deiD1 GLN 217 HE21 0.43 -0.08 -0.26 -0.04 6.97 7.02 3deiD1 GLN 217 HE22 0.34 0.06 -1.04 -0.04 7.69 7.00 3deiD1 SER 218 H 0.08 0.57 -0.07 -0.55 8.46 8.49 3deiD1 SER 218 HA 0.12 0.01 0.33 -0.75 4.49 4.19 3deiD1 SER 218 HB2 0.09 0.05 -0.01 -0.04 3.95 4.04 3deiD1 SER 218 HB3 0.15 -0.05 0.05 -0.04 3.93 4.03 3deiD1 LEU 219 H -0.10 0.48 -0.32 -0.55 8.37 7.89 3deiD1 LEU 219 HA -0.04 -0.00 0.38 -0.75 4.35 3.94 3deiD1 LEU 219 HB2 -0.50 0.12 0.05 -0.04 1.64 1.26 3deiD1 LEU 219 HB3 -0.19 0.09 0.16 -0.04 1.64 1.66 3deiD1 LEU 219 HG -0.06 0.01 -0.14 -0.04 1.64 1.41 3deiD1 LEU 219 HD13 0.05 -0.01 -0.05 -0.04 0.93 0.87 3deiD1 LEU 219 HD23 -0.27 -0.01 -0.11 -0.04 0.89 0.46 3deiD1 CYS 220 H -0.05 0.64 -0.04 -0.55 8.50 8.51 3deiD1 CYS 220 HA -0.08 -0.02 0.28 -0.75 4.58 4.00 3deiD1 CYS 220 HB2 -0.01 0.14 0.19 -0.04 2.97 3.25 3deiD1 CYS 220 HB3 -0.03 -0.02 0.03 -0.04 2.97 2.91 3deiD1 ALA 221 H 0.02 0.62 -0.05 -0.55 8.40 8.44 3deiD1 ALA 221 HA -0.01 -0.00 0.46 -0.75 4.34 4.03 3deiD1 ALA 221 HB3 0.04 0.01 0.05 -0.04 1.41 1.48 3deiD1 MET 222 H 0.05 0.52 -0.38 -0.55 8.47 8.12 3deiD1 MET 222 HA 0.23 0.02 0.47 -0.75 4.52 4.48 3deiD1 MET 222 HB2 0.10 0.39 0.19 -0.04 2.15 2.79 3deiD1 MET 222 HB3 0.15 -0.11 -0.11 -0.04 2.03 1.92 3deiD1 MET 222 HG2 0.12 -0.07 -0.28 -0.04 2.63 2.36 3deiD1 MET 222 HG3 0.27 -0.07 -0.05 -0.04 2.56 2.67 3deiD1 MET 222 HE3 0.30 -0.01 -0.08 -0.04 2.10 2.27 3deiD1 LEU 223 H 0.00 0.91 0.10 -0.55 8.37 8.83 3deiD1 LEU 223 HA -0.00 -0.05 0.40 -0.75 4.35 3.95 3deiD1 LEU 223 HB2 -0.15 0.05 0.07 -0.04 1.64 1.57 3deiD1 LEU 223 HB3 -0.29 0.03 -0.05 -0.04 1.64 1.29 3deiD1 LEU 223 HG -0.05 0.01 -0.08 -0.04 1.64 1.48 3deiD1 LEU 223 HD13 -0.49 -0.01 -0.15 -0.04 0.93 0.24 3deiD1 LEU 223 HD23 -0.25 -0.01 -0.02 -0.04 0.89 0.56 3deiD1 LYS 224 H -0.06 0.57 -0.17 -0.55 8.42 8.21 3deiD1 LYS 224 HA -0.08 0.09 0.47 -0.75 4.32 4.05 3deiD1 LYS 224 HB2 -0.07 -0.02 0.05 -0.04 1.87 1.80 3deiD1 LYS 224 HB3 -0.07 0.03 0.10 -0.04 1.79 1.81 3deiD1 LYS 224 HG2 -0.05 -0.05 0.01 -0.04 1.46 1.33 3deiD1 LYS 224 HG3 -0.06 0.07 0.12 -0.04 1.46 1.55 3deiD1 LYS 224 HD2 -0.07 -0.03 -0.07 -0.04 1.69 1.49 3deiD1 LYS 224 HD3 -0.08 0.04 -0.55 -0.04 1.68 1.05 3deiD1 LYS 224 HE2 -0.05 -0.01 -0.08 -0.04 2.99 2.81 3deiD1 LYS 224 HE3 -0.05 0.00 -0.04 -0.04 2.99 2.86 3deiD1 GLN 225 H -0.08 0.51 -0.02 -0.55 8.47 8.34 3deiD1 GLN 225 HA -0.22 0.01 0.36 -0.75 4.36 3.76 3deiD1 GLN 225 HB2 -0.19 0.06 0.19 -0.04 2.15 2.17 3deiD1 GLN 225 HB3 -0.38 0.02 0.09 -0.04 2.02 1.71 3deiD1 GLN 225 HG2 -1.21 -0.03 0.04 -0.04 2.40 1.15 3deiD1 GLN 225 HG3 -0.36 -0.03 0.11 -0.04 2.39 2.07 3deiD1 GLN 225 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 3deiD1 GLN 225 HE22 -0.18 -0.02 0.01 -0.04 7.69 7.46 3deiD1 TYR 226 H 0.04 0.16 -0.85 -0.55 8.29 7.09 3deiD1 TYR 226 HA 0.06 0.18 1.08 -0.75 4.56 5.13 3deiD1 TYR 226 HB2 0.08 0.32 -0.00 -0.04 3.06 3.42 3deiD1 TYR 226 HB3 0.12 -0.22 0.00 -0.04 2.98 2.84 3deiD1 TYR 226 HD2 0.06 -0.02 0.02 -0.04 7.15 7.16 3deiD1 TYR 226 HE2 0.04 -0.02 -0.03 -0.04 6.85 6.80 3deiD1 ALA 227 H 0.10 0.72 0.19 -0.55 8.40 8.87 3deiD1 ALA 227 HA 0.29 -0.03 0.34 -0.75 4.34 4.19 3deiD1 ALA 227 HB3 -0.04 0.01 0.16 -0.04 1.41 1.50 3deiD1 ASP 228 H 0.14 0.08 -0.94 -0.55 8.40 7.13 3deiD1 ASP 228 HA 0.14 0.09 0.71 -0.75 4.63 4.82 3deiD1 ASP 228 HB2 -0.11 -0.01 0.13 -0.04 2.71 2.67 3deiD1 ASP 228 HB3 0.02 0.02 -0.05 -0.04 2.70 2.65 3deiD1 LYS 229 H 0.29 0.59 0.00 -0.55 8.42 8.75 3deiD1 LYS 229 HA 0.09 0.12 0.71 -0.75 4.32 4.49 3deiD1 LYS 229 HB2 0.28 0.01 0.17 -0.04 1.87 2.28 3deiD1 LYS 229 HB3 0.18 -0.07 0.02 -0.04 1.79 1.88 3deiD1 LYS 229 HG2 0.04 -0.02 0.06 -0.04 1.46 1.51 3deiD1 LYS 229 HG3 0.04 0.05 -0.36 -0.04 1.46 1.15 3deiD1 LYS 229 HD2 0.21 -0.01 0.03 -0.04 1.69 1.88 3deiD1 LYS 229 HD3 0.08 -0.05 0.01 -0.04 1.68 1.68 3deiD1 LYS 229 HE2 0.00 -0.04 0.02 -0.04 2.99 2.92 3deiD1 LYS 229 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.89 3deiD1 LEU 230 H 0.31 0.36 0.19 -0.55 8.37 8.68 3deiD1 LEU 230 HA 0.26 0.08 0.44 -0.75 4.35 4.38 3deiD1 LEU 230 HB2 0.16 0.02 -0.04 -0.04 1.64 1.74 3deiD1 LEU 230 HB3 0.14 -0.06 -0.07 -0.04 1.64 1.61 3deiD1 LEU 230 HG 0.03 0.04 0.01 -0.04 1.64 1.68 3deiD1 LEU 230 HD13 -0.47 -0.00 -0.14 -0.04 0.93 0.28 3deiD1 LEU 230 HD23 0.03 0.00 -0.07 -0.04 0.89 0.81 3deiD1 GLU 231 H 0.30 0.10 0.19 -0.55 8.60 8.64 3deiD1 GLU 231 HA -0.27 0.29 0.73 -0.75 4.29 4.29 3deiD1 GLU 231 HB2 0.08 0.11 0.19 -0.04 2.09 2.43 3deiD1 GLU 231 HB3 -0.22 -0.19 0.16 -0.04 1.99 1.70 3deiD1 GLU 231 HG2 -1.00 0.18 0.12 -0.04 2.34 1.60 3deiD1 GLU 231 HG3 -0.32 0.08 0.10 -0.04 2.34 2.15 3deiD1 PHE 232 H -0.06 0.74 0.37 -0.55 8.34 8.83 3deiD1 PHE 232 HA 0.09 0.07 0.25 -0.75 4.62 4.28 3deiD1 PHE 232 HB2 -0.20 0.12 0.11 -0.04 3.15 3.15 3deiD1 PHE 232 HB3 -0.14 -0.06 0.10 -0.04 3.06 2.92 3deiD1 PHE 232 HD2 0.10 -0.00 -0.01 -0.04 7.28 7.32 3deiD1 PHE 232 HE2 0.08 0.01 -0.08 -0.04 7.38 7.35 3deiD1 PHE 232 HZ 0.12 0.00 -0.09 -0.04 7.32 7.32 3deiD1 MET 233 H -0.15 0.05 -0.36 -0.55 8.47 7.46 3deiD1 MET 233 HA -0.30 0.11 0.50 -0.75 4.52 4.07 3deiD1 MET 233 HB2 -0.30 -0.03 0.08 -0.04 2.15 1.85 3deiD1 MET 233 HB3 -0.16 0.05 -0.02 -0.04 2.03 1.85 3deiD1 MET 233 HG2 -0.11 -0.05 -0.01 -0.04 2.63 2.41 3deiD1 MET 233 HG3 -0.11 0.07 -0.01 -0.04 2.56 2.47 3deiD1 MET 233 HE3 -0.05 0.01 -0.05 -0.04 2.10 1.97 3deiD1 HIS 234 H -0.22 0.14 -0.03 -0.55 8.41 7.76 3deiD1 HIS 234 HA -0.04 0.05 0.42 -0.75 4.63 4.32 3deiD1 HIS 234 HB2 0.00 0.07 0.13 -0.04 3.26 3.42 3deiD1 HIS 234 HB3 -0.04 0.03 0.02 -0.04 3.20 3.17 3deiD1 HIS 234 HD2 -0.01 0.01 -0.03 -0.04 6.97 6.89 3deiD1 HIS 234 HE1 0.04 0.04 0.03 -0.04 7.75 7.82 3deiD1 ILE 235 H 0.08 0.51 -0.30 -0.55 8.25 7.99 3deiD1 ILE 235 HA 0.01 0.07 0.47 -0.75 4.18 3.97 3deiD1 ILE 235 HB 0.19 0.12 0.01 -0.04 1.89 2.18 3deiD1 ILE 235 HG12 0.23 0.02 -0.18 -0.04 1.49 1.52 3deiD1 ILE 235 HG13 0.19 -0.04 -0.30 -0.04 1.21 1.02 3deiD1 ILE 235 HG23 0.19 0.00 -0.32 -0.04 0.93 0.76 3deiD1 ILE 235 HD13 0.40 0.01 -0.19 -0.04 0.88 1.06 3deiD1 LEU 236 H -0.13 0.53 -0.13 -0.55 8.37 8.09 3deiD1 LEU 236 HA 0.02 -0.01 0.28 -0.75 4.35 3.88 3deiD1 LEU 236 HB2 -0.23 0.16 0.18 -0.04 1.64 1.71 3deiD1 LEU 236 HB3 -0.07 -0.07 0.03 -0.04 1.64 1.49 3deiD1 LEU 236 HG -0.81 0.19 0.09 -0.04 1.64 1.07 3deiD1 LEU 236 HD13 -0.50 -0.03 -0.06 -0.04 0.93 0.30 3deiD1 LEU 236 HD23 0.07 -0.02 -0.04 -0.04 0.89 0.86 3deiD1 THR 237 H 0.00 0.25 -0.68 -0.55 8.28 7.30 3deiD1 THR 237 HA 0.03 0.04 0.59 -0.75 4.39 4.29 3deiD1 THR 237 HB 0.05 0.16 0.13 -0.04 4.32 4.61 3deiD1 THR 237 HG23 0.04 -0.02 0.01 -0.04 1.22 1.21 3deiD1 ARG 238 H -0.00 0.63 0.09 -0.55 8.46 8.62 3deiD1 ARG 238 HA 0.01 -0.00 0.54 -0.75 4.34 4.13 3deiD1 ARG 238 HB2 -0.02 0.14 0.19 -0.04 1.90 2.17 3deiD1 ARG 238 HB3 0.02 -0.05 0.04 -0.04 1.80 1.77 3deiD1 ARG 238 HG2 -0.16 0.21 0.13 -0.04 1.67 1.81 3deiD1 ARG 238 HG3 -0.54 -0.03 0.03 -0.04 1.67 1.09 3deiD1 ARG 238 HD2 -0.10 -0.00 0.02 -0.04 3.22 3.10 3deiD1 ARG 238 HD3 -0.06 -0.04 0.03 -0.04 3.22 3.12 3deiD1 VAL 239 H 0.06 0.53 -0.30 -0.55 8.24 7.98 3deiD1 VAL 239 HA 0.11 0.05 0.38 -0.75 4.13 3.91 3deiD1 VAL 239 HB 0.13 0.22 0.02 -0.04 2.12 2.45 3deiD1 VAL 239 HG13 0.14 -0.04 -0.18 -0.04 0.97 0.85 3deiD1 VAL 239 HG23 0.08 0.09 -0.20 -0.04 0.95 0.88 3deiD1 ASN 240 H 0.07 0.30 -0.41 -0.55 8.53 7.94 3deiD1 ASN 240 HA 0.10 0.06 0.70 -0.75 4.76 4.86 3deiD1 ASN 240 HB2 0.05 0.10 0.22 -0.04 2.88 3.21 3deiD1 ASN 240 HB3 0.04 -0.03 0.07 -0.04 2.79 2.84 3deiD1 ASN 240 HD21 0.02 -0.15 -0.29 -0.04 7.03 6.57 3deiD1 ASN 240 HD22 0.02 0.02 -0.05 -0.04 7.74 7.70 3deiD1 ARG 241 H 0.06 0.53 0.01 -0.55 8.46 8.50 3deiD1 ARG 241 HA 0.05 0.05 0.56 -0.75 4.34 4.25 3deiD1 ARG 241 HB2 0.03 0.03 0.15 -0.04 1.90 2.07 3deiD1 ARG 241 HB3 0.05 0.11 0.09 -0.04 1.80 2.01 3deiD1 ARG 241 HG2 0.04 -0.01 0.02 -0.04 1.67 1.68 3deiD1 ARG 241 HG3 0.03 -0.02 0.10 -0.04 1.67 1.75 3deiD1 ARG 241 HD2 0.01 -0.02 0.02 -0.04 3.22 3.20 3deiD1 ARG 241 HD3 0.02 0.01 0.01 -0.04 3.22 3.22 3deiD1 LYS 242 H 0.10 0.25 -0.49 -0.55 8.42 7.74 3deiD1 LYS 242 HA 0.13 0.09 0.67 -0.75 4.32 4.46 3deiD1 LYS 242 HB2 0.13 0.08 0.07 -0.04 1.87 2.10 3deiD1 LYS 242 HB3 0.15 0.05 0.13 -0.04 1.79 2.08 3deiD1 LYS 242 HG2 0.33 -0.03 -0.18 -0.04 1.46 1.54 3deiD1 LYS 242 HG3 0.24 -0.03 -0.01 -0.04 1.46 1.61 3deiD1 LYS 242 HD2 0.11 0.01 -0.03 -0.04 1.69 1.74 3deiD1 LYS 242 HD3 0.14 0.06 -0.01 -0.04 1.68 1.82 3deiD1 LYS 242 HE2 0.12 -0.01 -0.07 -0.04 2.99 2.99 3deiD1 LYS 242 HE3 0.28 -0.04 -0.10 -0.04 2.99 3.08 3deiD1 VAL 243 H 0.13 0.50 -0.01 -0.55 8.24 8.31 3deiD1 VAL 243 HA -0.08 -0.02 0.34 -0.75 4.13 3.62 3deiD1 VAL 243 HB 0.12 0.10 0.13 -0.04 2.12 2.43 3deiD1 VAL 243 HG13 0.18 0.00 -0.12 -0.04 0.97 1.00 3deiD1 VAL 243 HG23 0.13 0.07 0.02 -0.04 0.95 1.13 3deiD1 ALA 244 H 0.12 0.22 -0.43 -0.55 8.40 7.76 3deiD1 ALA 244 HA 0.13 0.18 0.48 -0.75 4.34 4.37 3deiD1 ALA 244 HB3 0.06 -0.02 0.14 -0.04 1.41 1.54 3deiD1 THR 245 H 0.09 0.23 -0.14 -0.55 8.28 7.92 3deiD1 THR 245 HA 0.03 0.18 0.75 -0.75 4.39 4.60 3deiD1 THR 245 HB 0.01 -0.04 0.08 -0.04 4.32 4.32 3deiD1 THR 245 HG23 0.03 -0.03 0.02 -0.04 1.22 1.20 3deiD1 GLU 246 H 0.13 0.39 -0.03 -0.55 8.60 8.55 3deiD1 GLU 246 HA -0.13 0.10 0.41 -0.75 4.29 3.91 3deiD1 GLU 246 HB2 0.08 0.28 0.18 -0.04 2.09 2.59 3deiD1 GLU 246 HB3 -0.47 -0.09 0.06 -0.04 1.99 1.45 3deiD1 GLU 246 HG2 -0.14 -0.02 0.04 -0.04 2.34 2.18 3deiD1 GLU 246 HG3 -0.03 -0.01 -0.01 -0.04 2.34 2.25 3deiD1 PHE 247 H 0.09 0.23 -0.36 -0.55 8.34 7.74 3deiD1 PHE 247 HA -0.55 0.17 0.97 -0.75 4.62 4.46 3deiD1 PHE 247 HB2 -0.79 0.20 0.03 -0.04 3.15 2.54 3deiD1 PHE 247 HB3 -2.54 -0.15 0.06 -0.04 3.06 0.39 3deiD1 PHE 247 HD2 -1.01 0.04 -0.06 -0.04 7.28 6.21 3deiD1 PHE 247 HE2 -0.10 -0.03 -0.15 -0.04 7.38 7.05 3deiD1 PHE 247 HZ -0.02 -0.05 -0.08 -0.04 7.32 7.13 3deiD1 GLU 248 H -0.63 0.13 0.10 -0.55 8.60 7.65 3deiD1 GLU 248 HA 0.02 0.37 0.49 -0.75 4.29 4.41 3deiD1 GLU 248 HB2 -0.07 0.24 0.12 -0.04 2.09 2.34 3deiD1 GLU 248 HB3 -0.13 -0.10 -0.17 -0.04 1.99 1.55 3deiD1 GLU 248 HG2 -0.13 0.05 -0.12 -0.04 2.34 2.09 3deiD1 GLU 248 HG3 -0.10 -0.10 -0.02 -0.04 2.34 2.08 3deiD1 SER 249 H -0.05 0.39 0.18 -0.55 8.46 8.44 3deiD1 SER 249 HA -0.19 0.06 0.47 -0.75 4.49 4.08 3deiD1 SER 249 HB2 -0.77 0.04 0.11 -0.04 3.95 3.29 3deiD1 SER 249 HB3 -0.30 -0.16 0.14 -0.04 3.93 3.57 3deiD1 PHE 250 H -0.09 0.19 0.12 -0.55 8.34 8.01 3deiD1 PHE 250 HA -0.09 0.08 0.60 -0.75 4.62 4.46 3deiD1 PHE 250 HB2 -0.11 0.15 -0.06 -0.04 3.15 3.09 3deiD1 PHE 250 HB3 -0.09 -0.06 0.18 -0.04 3.06 3.04 3deiD1 PHE 250 HD2 -0.13 0.01 -0.11 -0.04 7.28 7.01 3deiD1 PHE 250 HE2 -0.42 -0.02 -0.06 -0.04 7.38 6.84 3deiD1 PHE 250 HZ -0.02 -0.01 -0.05 -0.04 7.32 7.20 3deiD1 SER 251 H 0.01 0.28 0.07 -0.55 8.46 8.26 3deiD1 SER 251 HA -0.06 0.14 0.75 -0.75 4.49 4.56 3deiD1 SER 251 HB2 0.10 0.09 -0.15 -0.04 3.95 3.95 3deiD1 SER 251 HB3 0.18 0.05 -0.20 -0.04 3.93 3.92 3deiD1 PHE 252 H 0.01 0.16 0.11 -0.55 8.34 8.06 3deiD1 PHE 252 HA -0.13 0.18 0.54 -0.75 4.62 4.46 3deiD1 PHE 252 HB2 0.03 -0.03 0.09 -0.04 3.15 3.20 3deiD1 PHE 252 HB3 0.00 0.02 0.13 -0.04 3.06 3.17 3deiD1 PHE 252 HD2 -0.00 0.02 0.01 -0.04 7.28 7.27 3deiD1 PHE 252 HE2 0.12 0.02 -0.02 -0.04 7.38 7.45 3deiD1 PHE 252 HZ 0.21 0.02 -0.03 -0.04 7.32 7.48 3deiD1 ASP 253 H 0.13 -0.06 -0.40 -0.55 8.40 7.53 3deiD1 ASP 253 HA 0.14 0.15 0.74 -0.75 4.63 4.90 3deiD1 ASP 253 HB2 0.16 0.02 0.04 -0.04 2.71 2.88 3deiD1 ASP 253 HB3 0.45 -0.07 -0.06 -0.04 2.70 2.97 3deiD1 ALA 254 H 0.10 0.13 0.11 -0.55 8.40 8.20 3deiD1 ALA 254 HA 0.05 0.18 0.39 -0.75 4.34 4.21 3deiD1 ALA 254 HB3 0.03 0.02 0.09 -0.04 1.41 1.50 3deiD1 THR 255 H 0.04 0.04 0.01 -0.55 8.28 7.82 3deiD1 THR 255 HA -0.12 0.10 0.37 -0.75 4.39 3.99 3deiD1 THR 255 HB -1.02 0.02 -0.09 -0.04 4.32 3.18 3deiD1 THR 255 HG23 -0.35 0.02 0.02 -0.04 1.22 0.87 3deiD1 PHE 256 H 0.28 0.03 -0.72 -0.55 8.34 7.38 3deiD1 PHE 256 HA 0.22 0.22 0.38 -0.75 4.62 4.68 3deiD1 PHE 256 HB2 0.14 -0.06 -0.07 -0.04 3.15 3.12 3deiD1 PHE 256 HB3 0.36 -0.01 0.05 -0.04 3.06 3.42 3deiD1 PHE 256 HD2 0.09 -0.03 -0.07 -0.04 7.28 7.23 3deiD1 PHE 256 HE2 -0.13 0.01 -0.03 -0.04 7.38 7.18 3deiD1 PHE 256 HZ -0.07 0.02 -0.03 -0.04 7.32 7.20 3deiD1 HIS 257 H 0.18 0.42 -0.18 -0.55 8.41 8.30 3deiD1 HIS 257 HA -0.06 -0.10 0.64 -0.75 4.63 4.34 3deiD1 HIS 257 HB2 -0.12 0.29 0.16 -0.04 3.26 3.55 3deiD1 HIS 257 HB3 -0.05 0.07 0.12 -0.04 3.20 3.30 3deiD1 HIS 257 HD2 -0.07 0.01 -0.18 -0.04 6.97 6.69 3deiD1 HIS 257 HE1 -0.71 -0.02 0.03 -0.04 7.75 7.01 3deiD1 ALA 258 H -0.64 0.26 -0.00 -0.55 8.40 7.47 3deiD1 ALA 258 HA -0.31 0.13 0.35 -0.75 4.34 3.76 3deiD1 ALA 258 HB3 -0.08 0.05 0.02 -0.04 1.41 1.36 3deiD1 LYS 259 H -0.10 -0.11 -0.08 -0.55 8.42 7.58 3deiD1 LYS 259 HA 0.13 0.27 0.53 -0.75 4.32 4.49 3deiD1 LYS 259 HB2 0.18 -0.13 -0.00 -0.04 1.87 1.87 3deiD1 LYS 259 HB3 0.52 0.04 0.07 -0.04 1.79 2.37 3deiD1 LYS 259 HG2 0.24 -0.02 -0.41 -0.04 1.46 1.23 3deiD1 LYS 259 HG3 0.38 -0.05 -0.10 -0.04 1.46 1.65 3deiD1 LYS 259 HD2 0.15 -0.02 -0.25 -0.04 1.69 1.53 3deiD1 LYS 259 HD3 0.09 0.07 -0.52 -0.04 1.68 1.28 3deiD1 LYS 259 HE2 0.08 0.07 -0.13 -0.04 2.99 2.97 3deiD1 LYS 259 HE3 0.05 -0.07 -0.02 -0.04 2.99 2.91 3deiD1 LYS 260 H 0.27 0.54 0.32 -0.55 8.42 8.99 3deiD1 LYS 260 HA 0.40 0.18 0.83 -0.75 4.32 4.98 3deiD1 LYS 260 HB2 0.13 -0.11 -0.03 -0.04 1.87 1.82 3deiD1 LYS 260 HB3 0.16 0.04 0.13 -0.04 1.79 2.08 3deiD1 LYS 260 HG2 0.10 0.02 -0.43 -0.04 1.46 1.12 3deiD1 LYS 260 HG3 0.08 -0.12 -0.12 -0.04 1.46 1.26 3deiD1 LYS 260 HD2 0.12 0.15 -0.03 -0.04 1.69 1.89 3deiD1 LYS 260 HD3 0.05 -0.03 -0.09 -0.04 1.68 1.56 3deiD1 LYS 260 HE2 0.04 0.06 0.11 -0.04 2.99 3.16 3deiD1 LYS 260 HE3 0.07 -0.14 0.09 -0.04 2.99 2.98 3deiD1 GLN 261 H 0.33 0.42 0.18 -0.55 8.47 8.85 3deiD1 GLN 261 HA 0.08 0.03 0.64 -0.75 4.36 4.35 3deiD1 GLN 261 HB2 0.18 0.04 -0.03 -0.04 2.15 2.30 3deiD1 GLN 261 HB3 0.45 0.00 -0.04 -0.04 2.02 2.39 3deiD1 GLN 261 HG2 0.10 0.05 -0.36 -0.04 2.40 2.15 3deiD1 GLN 261 HG3 -0.01 0.02 -0.02 -0.04 2.39 2.34 3deiD1 GLN 261 HE21 -0.01 -0.23 -0.03 -0.04 6.97 6.66 3deiD1 GLN 261 HE22 0.08 0.13 -0.10 -0.04 7.69 7.77 3deiD1 ILE 262 H -0.07 0.14 0.16 -0.55 8.25 7.93 3deiD1 ILE 262 HA 0.03 0.21 0.81 -0.75 4.18 4.48 3deiD1 ILE 262 HB -0.05 -0.10 -0.06 -0.04 1.89 1.64 3deiD1 ILE 262 HG12 0.02 0.03 0.09 -0.04 1.49 1.59 3deiD1 ILE 262 HG13 -0.01 -0.07 0.02 -0.04 1.21 1.11 3deiD1 ILE 262 HG23 -0.10 0.03 -0.03 -0.04 0.93 0.79 3deiD1 ILE 262 HD13 0.02 0.03 0.09 -0.04 0.88 0.97 3deiD1 PRO 263 HA -0.22 0.40 0.38 -0.51 4.44 4.49 3deiD1 PRO 263 HB2 0.03 -0.07 -0.08 -0.04 2.28 2.12 3deiD1 PRO 263 HB3 -0.13 0.06 0.09 -0.04 2.02 2.00 3deiD1 PRO 263 HG2 0.13 0.03 -0.05 -0.04 2.03 2.10 3deiD1 PRO 263 HG3 0.14 -0.00 0.05 -0.04 2.03 2.18 3deiD1 PRO 263 HD2 0.04 0.07 0.26 -0.04 3.68 4.01 3deiD1 PRO 263 HD3 0.07 0.15 0.12 -0.04 3.65 3.95 3deiD1 CYS 264 H -0.11 0.44 -0.03 -0.55 8.50 8.25 3deiD1 CYS 264 HA -0.00 0.10 0.73 -0.75 4.58 4.65 3deiD1 CYS 264 HB2 -0.07 0.06 -0.36 -0.04 2.97 2.55 3deiD1 CYS 264 HB3 -0.02 0.05 0.07 -0.04 2.97 3.03 3deiD1 ILE 265 H 0.03 0.15 0.05 -0.55 8.25 7.93 3deiD1 ILE 265 HA 0.09 0.09 0.74 -0.75 4.18 4.35 3deiD1 ILE 265 HB 0.02 0.00 0.03 -0.04 1.89 1.90 3deiD1 ILE 265 HG12 0.02 0.02 0.00 -0.04 1.49 1.49 3deiD1 ILE 265 HG13 -0.02 0.02 -0.08 -0.04 1.21 1.09 3deiD1 ILE 265 HG23 -0.03 -0.02 -0.10 -0.04 0.93 0.74 3deiD1 ILE 265 HD13 0.04 0.02 -0.11 -0.04 0.88 0.79 3deiD1 VAL 266 H 0.16 0.37 0.14 -0.55 8.24 8.36 3deiD1 VAL 266 HA 0.12 0.15 0.80 -0.75 4.13 4.45 3deiD1 VAL 266 HB 0.37 -0.02 0.26 -0.04 2.12 2.70 3deiD1 VAL 266 HG13 0.15 -0.01 -0.07 -0.04 0.97 1.00 3deiD1 VAL 266 HG23 0.20 0.02 -0.20 -0.04 0.95 0.93 3deiD1 SER 267 H 0.09 0.21 -0.00 -0.55 8.46 8.21 3deiD1 SER 267 HA 0.12 0.13 0.85 -0.75 4.49 4.83 3deiD1 SER 267 HB2 0.04 -0.03 -0.03 -0.04 3.95 3.88 3deiD1 SER 267 HB3 0.05 0.05 -0.10 -0.04 3.93 3.89 3deiD1 MET 268 H 0.16 0.84 0.33 -0.55 8.47 9.25 3deiD1 MET 268 HA 0.11 0.14 0.60 -0.75 4.52 4.61 3deiD1 MET 268 HB2 0.22 -0.08 0.24 -0.04 2.15 2.49 3deiD1 MET 268 HB3 0.13 -0.04 0.15 -0.04 2.03 2.23 3deiD1 MET 268 HG2 0.22 -0.13 -0.78 -0.04 2.63 1.91 3deiD1 MET 268 HG3 0.35 0.01 -0.14 -0.04 2.56 2.74 3deiD1 MET 268 HE3 0.07 0.00 -0.03 -0.04 2.10 2.09 3deiD1 LEU 269 H 0.11 -0.02 -0.02 -0.55 8.37 7.89 3deiD1 LEU 269 HA 0.21 0.03 0.48 -0.75 4.35 4.31 3deiD1 LEU 269 HB2 0.11 -0.05 0.03 -0.04 1.64 1.70 3deiD1 LEU 269 HB3 0.27 0.10 0.03 -0.04 1.64 2.00 3deiD1 LEU 269 HG 0.10 -0.06 -0.08 -0.04 1.64 1.56 3deiD1 LEU 269 HD13 0.16 0.01 -0.07 -0.04 0.93 0.98 3deiD1 LEU 269 HD23 0.02 -0.00 -0.36 -0.04 0.89 0.50 3deiD1 THR 270 H 0.26 0.09 0.21 -0.55 8.28 8.30 3deiD1 THR 270 HA 0.01 0.21 0.87 -0.75 4.39 4.73 3deiD1 THR 270 HB -0.03 0.04 0.08 -0.04 4.32 4.37 3deiD1 THR 270 HG23 0.07 -0.01 -0.06 -0.04 1.22 1.18 3deiD1 LYS 271 H -0.34 -0.01 0.12 -0.55 8.42 7.64 3deiD1 LYS 271 HA -0.22 0.22 0.74 -0.75 4.32 4.31 3deiD1 LYS 271 HB2 -1.87 -0.03 -0.07 -0.04 1.87 -0.14 3deiD1 LYS 271 HB3 -0.54 -0.08 -0.19 -0.04 1.79 0.93 3deiD1 LYS 271 HG2 -0.23 0.07 -0.10 -0.04 1.46 1.16 3deiD1 LYS 271 HG3 -0.32 0.01 -0.43 -0.04 1.46 0.69 3deiD1 LYS 271 HD2 -0.53 -0.03 -0.13 -0.04 1.69 0.97 3deiD1 LYS 271 HD3 -0.23 0.16 -0.32 -0.04 1.68 1.25 3deiD1 LYS 271 HE2 -0.10 0.16 0.03 -0.04 2.99 3.04 3deiD1 LYS 271 HE3 -0.13 -0.07 -0.06 -0.04 2.99 2.69 3deiD1 GLU 272 H -0.11 0.76 0.29 -0.55 8.60 9.00 3deiD1 GLU 272 HA -0.10 0.00 0.70 -0.75 4.29 4.14 3deiD1 GLU 272 HB2 0.06 0.17 0.27 -0.04 2.09 2.56 3deiD1 GLU 272 HB3 -0.25 -0.08 0.08 -0.04 1.99 1.69 3deiD1 GLU 272 HG2 -0.07 -0.10 0.09 -0.04 2.34 2.22 3deiD1 GLU 272 HG3 -0.03 0.03 0.11 -0.04 2.34 2.41 3deiD1 LEU 273 H -0.27 0.04 0.21 -0.55 8.37 7.80 3deiD1 LEU 273 HA -0.07 0.24 1.00 -0.75 4.35 4.77 3deiD1 LEU 273 HB2 0.04 0.09 -0.05 -0.04 1.64 1.69 3deiD1 LEU 273 HB3 -0.03 -0.18 0.16 -0.04 1.64 1.55 3deiD1 LEU 273 HG -0.69 -0.07 -0.26 -0.04 1.64 0.58 3deiD1 LEU 273 HD13 -0.33 0.03 -0.04 -0.04 0.93 0.55 3deiD1 LEU 273 HD23 -0.44 0.01 -0.06 -0.04 0.89 0.36 3deiD1 TYR 274 H -0.11 0.37 0.09 -0.55 8.29 8.09 3deiD1 TYR 274 HA -0.17 0.12 0.93 -0.75 4.56 4.69 3deiD1 TYR 274 HB2 -0.36 0.06 0.06 -0.04 3.06 2.77 3deiD1 TYR 274 HB3 -0.92 0.03 -0.05 -0.04 2.98 2.01 3deiD1 TYR 274 HD2 -0.05 0.11 -0.19 -0.04 7.15 6.98 3deiD1 TYR 274 HE2 0.04 -0.00 -0.09 -0.04 6.85 6.76 3deiD1 PHE 275 H 0.15 0.20 0.16 -0.55 8.34 8.29 3deiD1 PHE 275 HA -0.03 0.08 0.25 -0.75 4.62 4.17 3deiD1 PHE 275 HB2 0.09 0.12 0.23 -0.04 3.15 3.55 3deiD1 PHE 275 HB3 0.04 0.09 0.01 -0.04 3.06 3.17 3deiD1 PHE 275 HD2 0.02 0.07 0.05 -0.04 7.28 7.38 3deiD1 PHE 275 HE2 -0.24 -0.02 -0.05 -0.04 7.38 7.03 3deiD1 PHE 275 HZ -0.78 -0.04 -0.07 -0.04 7.32 6.40 3deiD1 TYR 276 H 0.32 0.09 -0.09 -0.55 8.29 8.07 3deiD1 TYR 276 HA 0.09 0.18 0.46 -0.75 4.56 4.53 3deiD1 TYR 276 HB2 0.05 0.00 0.04 -0.04 3.06 3.12 3deiD1 TYR 276 HB3 0.08 0.02 0.05 -0.04 2.98 3.10 3deiD1 TYR 276 HD2 0.10 0.14 0.09 -0.04 7.15 7.44 3deiD1 TYR 276 HE2 0.08 -0.03 -0.20 -0.04 6.85 6.66