============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. HIS 1 0.900 26.139 -25.260 81.845 -99.200 -91.000 TYR 5 0.840 26.457 -27.613 73.378 -99.200 -91.000 HIS 20 0.900 30.214 -31.043 73.773 -99.200 -91.000 PHE 46 1.000 8.646 -28.189 65.008 -99.200 -91.000 HIS 57 0.900 29.700 -29.256 50.125 -99.200 -91.000 PHE 64 1.000 29.160 -29.345 65.082 -99.200 -91.000 TYR 74 0.840 18.472 -23.069 74.419 -99.200 -91.000 TYR 79 0.840 32.942 -18.669 66.044 -99.200 -91.000 PHE 86 1.000 27.492 -6.509 52.991 -99.200 -91.000 TYR 88 0.840 37.841 -11.571 52.505 -99.200 -91.000 HIS 92 0.900 40.489 -8.040 52.954 -99.200 -91.000 TRP 94 1.040 39.104 -5.988 43.627 -99.200 -91.000 TRP6 94 1.020 39.337 -3.659 43.967 -99.200 -91.000 PHE 104 1.000 30.672 -18.780 41.583 -99.200 -91.000 TYR 113 0.840 25.387 -32.355 49.889 -99.200 -91.000 HIS 115 0.900 20.417 -26.420 43.278 -99.200 -91.000 PHE 118 1.000 16.065 -34.965 44.307 -99.200 -91.000 HIS 121 0.900 20.550 -20.556 50.934 -99.200 -91.000 PHE 142 1.000 21.161 -24.293 54.019 -99.200 -91.000 PHE 144 1.000 13.208 -15.848 52.743 -99.200 -91.000 PHE 148 1.000 14.841 -29.333 43.759 -99.200 -91.000 PHE 150 1.000 14.703 -31.994 39.045 -99.200 -91.000 PHE 157 1.000 5.679 -16.110 43.286 -99.200 -91.000 TYR 163 0.840 23.013 -11.147 46.538 -99.200 -91.000 PHE 169 1.000 12.781 -8.603 41.977 -99.200 -91.000 TYR 174 0.840 10.207 -20.339 42.419 -99.200 -91.000 TRP 182 1.040 19.139 -13.690 38.868 -99.200 -91.000 TRP6 182 1.020 18.989 -12.865 36.660 -99.200 -91.000 TYR 189 0.840 28.682 -7.359 38.217 -99.200 -91.000 PHE 198 1.000 21.017 -7.692 37.403 -99.200 -91.000 TYR 215 0.840 25.309 -9.061 33.481 -99.200 -91.000 PHE 219 1.000 39.681 -2.703 29.139 -99.200 -91.000 TYR 220 0.840 37.323 -4.920 37.343 -99.200 -91.000 PHE 232 1.000 26.603 -19.005 37.464 -99.200 -91.000 TRP 251 1.040 36.613 -17.050 35.990 -99.200 -91.000 TRP6 251 1.020 35.840 -17.424 38.194 -99.200 -91.000 HIS 256 0.900 41.489 -25.746 40.718 -99.200 -91.000 TYR 264 0.840 30.698 -33.536 49.404 -99.200 -91.000 TYR 271 0.840 25.805 -43.385 61.370 -99.200 -91.000 TYR 285 0.840 28.165 -39.443 75.982 -99.200 -91.000 TYR 299 0.840 21.498 -33.834 63.242 -99.200 -91.000 TYR 306 0.840 30.696 -41.045 66.324 -99.200 -91.000 TYR 311 0.840 34.267 -28.263 64.151 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iecA1 HIS 49 HA 0.01 -0.04 0.37 -0.75 4.63 4.22 3iecA1 HIS 49 HB2 -0.00 -0.03 0.08 -0.04 3.26 3.28 3iecA1 HIS 49 HB3 -0.01 -0.05 0.04 -0.04 3.20 3.15 3iecA1 HIS 49 HD2 -0.02 -0.03 -0.01 -0.04 6.97 6.88 3iecA1 HIS 49 HE1 -0.06 0.09 -0.09 -0.04 7.75 7.65 3iecA1 ILE 50 H -0.06 0.62 0.15 -0.55 8.25 8.41 3iecA1 ILE 50 HA 0.03 0.09 0.68 -0.75 4.18 4.22 3iecA1 ILE 50 HB -0.20 0.11 -0.21 -0.04 1.89 1.55 3iecA1 ILE 50 HG12 -1.56 -0.01 -0.14 -0.04 1.49 -0.27 3iecA1 ILE 50 HG13 -0.36 -0.06 -0.28 -0.04 1.21 0.46 3iecA1 ILE 50 HG23 -0.14 -0.02 -0.15 -0.04 0.93 0.58 3iecA1 ILE 50 HD13 -0.22 -0.02 0.02 -0.04 0.88 0.62 3iecA1 GLY 51 H 0.02 0.13 0.07 -0.55 8.43 8.11 3iecA1 GLY 51 HA2 0.04 0.05 0.32 -0.51 4.01 3.91 3iecA1 GLY 51 HA3 0.09 -0.02 0.46 -0.51 4.01 4.03 3iecA1 ASN 52 H -0.04 0.09 0.14 -0.55 8.53 8.17 3iecA1 ASN 52 HA -0.18 0.19 0.55 -0.75 4.76 4.56 3iecA1 ASN 52 HB2 -0.46 0.02 0.10 -0.04 2.88 2.51 3iecA1 ASN 52 HB3 -0.66 -0.14 0.23 -0.04 2.79 2.18 3iecA1 ASN 52 HD21 0.08 -0.00 -0.02 -0.04 7.03 7.05 3iecA1 ASN 52 HD22 0.10 0.03 0.03 -0.04 7.74 7.85 3iecA1 TYR 53 H -0.06 0.65 -0.55 -0.55 8.29 7.78 3iecA1 TYR 53 HA -0.13 0.23 0.92 -0.75 4.56 4.83 3iecA1 TYR 53 HB2 -0.10 0.08 -0.02 -0.04 3.06 2.98 3iecA1 TYR 53 HB3 -0.06 0.01 -0.25 -0.04 2.98 2.64 3iecA1 TYR 53 HD2 0.01 0.11 -0.25 -0.04 7.15 6.99 3iecA1 TYR 53 HE2 0.08 -0.00 -0.18 -0.04 6.85 6.71 3iecA1 ARG 54 H -0.12 0.64 0.24 -0.55 8.46 8.67 3iecA1 ARG 54 HA -0.32 0.12 0.87 -0.75 4.34 4.25 3iecA1 ARG 54 HB2 -0.07 -0.05 0.16 -0.04 1.90 1.89 3iecA1 ARG 54 HB3 -0.06 0.09 -0.01 -0.04 1.80 1.78 3iecA1 ARG 54 HG2 -0.36 -0.01 -0.09 -0.04 1.67 1.17 3iecA1 ARG 54 HG3 -0.11 -0.00 -0.02 -0.04 1.67 1.50 3iecA1 ARG 54 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 3iecA1 ARG 54 HD3 0.05 0.05 0.01 -0.04 3.22 3.29 3iecA1 LEU 55 H -0.04 0.25 0.08 -0.55 8.37 8.12 3iecA1 LEU 55 HA 0.00 0.06 0.55 -0.75 4.35 4.21 3iecA1 LEU 55 HB2 0.03 0.09 0.08 -0.04 1.64 1.79 3iecA1 LEU 55 HB3 0.02 0.06 -0.02 -0.04 1.64 1.67 3iecA1 LEU 55 HG 0.00 -0.08 -0.17 -0.04 1.64 1.36 3iecA1 LEU 55 HD13 0.07 0.02 -0.16 -0.04 0.93 0.83 3iecA1 LEU 55 HD23 0.02 -0.01 -0.20 -0.04 0.89 0.65 3iecA1 LEU 56 H -0.01 0.66 0.23 -0.55 8.37 8.70 3iecA1 LEU 56 HA -0.00 0.12 0.72 -0.75 4.35 4.43 3iecA1 LEU 56 HB2 -0.03 0.11 -0.03 -0.04 1.64 1.65 3iecA1 LEU 56 HB3 -0.01 -0.12 0.14 -0.04 1.64 1.60 3iecA1 LEU 56 HG -0.01 0.07 -0.32 -0.04 1.64 1.34 3iecA1 LEU 56 HD13 -0.02 -0.02 -0.18 -0.04 0.93 0.68 3iecA1 LEU 56 HD23 -0.00 0.04 -0.14 -0.04 0.89 0.75 3iecA1 LYS 57 H -0.02 0.06 0.12 -0.55 8.42 8.03 3iecA1 LYS 57 HA -0.00 0.05 0.29 -0.75 4.32 3.90 3iecA1 LYS 57 HB2 0.00 0.11 0.11 -0.04 1.87 2.04 3iecA1 LYS 57 HB3 0.00 -0.02 0.11 -0.04 1.79 1.85 3iecA1 LYS 57 HG2 -0.02 -0.04 0.08 -0.04 1.46 1.45 3iecA1 LYS 57 HG3 -0.03 -0.07 -0.02 -0.04 1.46 1.30 3iecA1 LYS 57 HD2 0.01 0.12 -0.01 -0.04 1.69 1.77 3iecA1 LYS 57 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 3iecA1 LYS 57 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.94 3iecA1 LYS 57 HE3 -0.00 -0.04 -0.04 -0.04 2.99 2.86 3iecA1 THR 58 H 0.00 0.08 0.22 -0.55 8.28 8.03 3iecA1 THR 58 HA -0.00 0.15 0.81 -0.75 4.39 4.60 3iecA1 THR 58 HB 0.01 -0.04 0.17 -0.04 4.32 4.42 3iecA1 THR 58 HG23 0.01 0.00 0.05 -0.04 1.22 1.23 3iecA1 ILE 59 H 0.00 0.72 0.39 -0.55 8.25 8.81 3iecA1 ILE 59 HA 0.03 0.18 0.72 -0.75 4.18 4.35 3iecA1 ILE 59 HB 0.09 -0.00 0.14 -0.04 1.89 2.08 3iecA1 ILE 59 HG12 0.01 0.05 -0.30 -0.04 1.49 1.22 3iecA1 ILE 59 HG13 0.07 -0.01 -0.23 -0.04 1.21 1.00 3iecA1 ILE 59 HG23 -0.02 0.01 -0.18 -0.04 0.93 0.70 3iecA1 ILE 59 HD13 0.03 -0.02 -0.15 -0.04 0.88 0.71 3iecA1 GLY 60 H 0.01 0.27 0.14 -0.55 8.43 8.31 3iecA1 GLY 60 HA2 0.01 0.12 0.24 -0.51 4.01 3.87 3iecA1 GLY 60 HA3 0.01 0.14 0.33 -0.51 4.01 3.98 3iecA1 ALA 65 HA -0.05 -0.08 0.46 -0.75 4.34 3.91 3iecA1 ALA 65 HB3 -0.06 -0.02 -0.05 -0.04 1.41 1.24 3iecA1 LYS 66 H -0.04 0.10 0.30 -0.55 8.42 8.24 3iecA1 LYS 66 HA -0.01 0.20 1.13 -0.75 4.32 4.88 3iecA1 LYS 66 HB2 -0.02 -0.05 0.15 -0.04 1.87 1.92 3iecA1 LYS 66 HB3 -0.00 0.03 0.05 -0.04 1.79 1.82 3iecA1 LYS 66 HG2 -0.01 0.01 0.08 -0.04 1.46 1.51 3iecA1 LYS 66 HG3 -0.02 -0.01 0.12 -0.04 1.46 1.51 3iecA1 LYS 66 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.66 3iecA1 LYS 66 HD3 -0.02 -0.02 0.07 -0.04 1.68 1.67 3iecA1 LYS 66 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 3iecA1 LYS 66 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 3iecA1 VAL 67 H -0.00 0.40 0.24 -0.55 8.24 8.33 3iecA1 VAL 67 HA -0.00 0.33 0.88 -0.75 4.13 4.58 3iecA1 VAL 67 HB 0.02 -0.11 -0.06 -0.04 2.12 1.92 3iecA1 VAL 67 HG13 0.02 0.00 -0.32 -0.04 0.97 0.63 3iecA1 VAL 67 HG23 0.00 0.01 -0.14 -0.04 0.95 0.78 3iecA1 LYS 68 H 0.00 0.69 0.20 -0.55 8.42 8.76 3iecA1 LYS 68 HA -0.01 0.12 1.08 -0.75 4.32 4.75 3iecA1 LYS 68 HB2 0.01 -0.03 0.01 -0.04 1.87 1.82 3iecA1 LYS 68 HB3 -0.00 0.16 -0.13 -0.04 1.79 1.77 3iecA1 LYS 68 HG2 0.00 0.01 -0.15 -0.04 1.46 1.29 3iecA1 LYS 68 HG3 0.01 -0.11 -0.36 -0.04 1.46 0.96 3iecA1 LYS 68 HD2 0.04 -0.04 -0.11 -0.04 1.69 1.53 3iecA1 LYS 68 HD3 0.02 0.12 -0.10 -0.04 1.68 1.68 3iecA1 LYS 68 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.89 3iecA1 LYS 68 HE3 0.02 -0.06 -0.07 -0.04 2.99 2.84 3iecA1 LEU 69 H -0.07 0.38 0.13 -0.55 8.37 8.27 3iecA1 LEU 69 HA -0.20 0.17 0.77 -0.75 4.35 4.34 3iecA1 LEU 69 HB2 -0.20 0.00 0.10 -0.04 1.64 1.50 3iecA1 LEU 69 HB3 -0.11 -0.09 0.09 -0.04 1.64 1.48 3iecA1 LEU 69 HG -0.20 0.03 -0.02 -0.04 1.64 1.41 3iecA1 LEU 69 HD13 -0.99 0.04 -0.00 -0.04 0.93 -0.06 3iecA1 LEU 69 HD23 -0.14 -0.02 -0.02 -0.04 0.89 0.68 3iecA1 ALA 70 H -0.07 0.63 0.41 -0.55 8.40 8.82 3iecA1 ALA 70 HA -0.01 0.18 0.78 -0.75 4.34 4.54 3iecA1 ALA 70 HB3 0.04 -0.02 -0.24 -0.04 1.41 1.15 3iecA1 ARG 71 H 0.02 0.61 0.24 -0.55 8.46 8.78 3iecA1 ARG 71 HA 0.07 0.33 0.98 -0.75 4.34 4.97 3iecA1 ARG 71 HB2 0.01 -0.01 -0.12 -0.04 1.90 1.75 3iecA1 ARG 71 HB3 -0.01 -0.05 0.03 -0.04 1.80 1.73 3iecA1 ARG 71 HG2 -0.01 -0.06 -0.39 -0.04 1.67 1.17 3iecA1 ARG 71 HG3 0.04 0.07 -0.37 -0.04 1.67 1.37 3iecA1 ARG 71 HD2 0.01 -0.03 -0.04 -0.04 3.22 3.11 3iecA1 ARG 71 HD3 0.03 0.21 -0.13 -0.04 3.22 3.28 3iecA1 HIS 72 H 0.16 0.76 0.13 -0.55 8.41 8.92 3iecA1 HIS 72 HA -0.32 0.19 0.66 -0.75 4.63 4.40 3iecA1 HIS 72 HB2 0.03 0.09 0.01 -0.04 3.26 3.36 3iecA1 HIS 72 HB3 -0.06 -0.16 0.12 -0.04 3.20 3.06 3iecA1 HIS 72 HD2 -1.05 0.01 -0.13 -0.04 6.97 5.76 3iecA1 HIS 72 HE1 -0.04 0.06 -0.03 -0.04 7.75 7.69 3iecA1 ILE 73 H -0.56 0.80 0.39 -0.55 8.25 8.33 3iecA1 ILE 73 HA -0.13 0.08 0.15 -0.75 4.18 3.53 3iecA1 ILE 73 HB -0.28 -0.05 0.11 -0.04 1.89 1.63 3iecA1 ILE 73 HG12 -0.13 -0.01 -0.07 -0.04 1.49 1.24 3iecA1 ILE 73 HG13 -0.26 0.07 -0.09 -0.04 1.21 0.89 3iecA1 ILE 73 HG23 -0.08 0.00 -0.12 -0.04 0.93 0.70 3iecA1 ILE 73 HD13 -0.14 -0.01 -0.21 -0.04 0.88 0.48 3iecA1 LEU 74 H -0.64 0.05 -0.04 -0.55 8.37 7.19 3iecA1 LEU 74 HA -0.06 0.17 0.48 -0.75 4.35 4.18 3iecA1 LEU 74 HB2 0.01 -0.07 0.06 -0.04 1.64 1.59 3iecA1 LEU 74 HB3 0.09 0.06 -0.01 -0.04 1.64 1.74 3iecA1 LEU 74 HG -0.18 -0.07 0.02 -0.04 1.64 1.36 3iecA1 LEU 74 HD13 0.11 -0.01 -0.01 -0.04 0.93 0.98 3iecA1 LEU 74 HD23 -0.03 0.03 0.01 -0.04 0.89 0.86 3iecA1 THR 75 H 0.25 0.00 -0.26 -0.55 8.28 7.72 3iecA1 THR 75 HA 0.06 0.26 0.79 -0.75 4.39 4.75 3iecA1 THR 75 HB 0.03 0.12 -0.00 -0.04 4.32 4.43 3iecA1 THR 75 HG23 0.07 -0.01 -0.14 -0.04 1.22 1.09 3iecA1 GLY 76 H 0.03 0.28 -0.19 -0.55 8.43 8.01 3iecA1 GLY 76 HA2 0.02 0.04 0.25 -0.51 4.01 3.81 3iecA1 GLY 76 HA3 0.02 0.05 0.47 -0.51 4.01 4.03 3iecA1 LYS 77 H 0.08 -0.06 -0.33 -0.55 8.42 7.56 3iecA1 LYS 77 HA 0.06 0.14 0.60 -0.75 4.32 4.37 3iecA1 LYS 77 HB2 -0.01 -0.13 0.00 -0.04 1.87 1.69 3iecA1 LYS 77 HB3 0.12 0.07 0.03 -0.04 1.79 1.97 3iecA1 LYS 77 HG2 0.03 -0.02 -0.14 -0.04 1.46 1.29 3iecA1 LYS 77 HG3 0.04 0.22 0.02 -0.04 1.46 1.70 3iecA1 LYS 77 HD2 0.04 -0.05 0.04 -0.04 1.69 1.69 3iecA1 LYS 77 HD3 0.03 -0.02 -0.12 -0.04 1.68 1.52 3iecA1 LYS 77 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 3iecA1 LYS 77 HE3 0.00 0.27 0.04 -0.04 2.99 3.25 3iecA1 GLU 78 H 0.12 0.12 0.23 -0.55 8.60 8.53 3iecA1 GLU 78 HA 0.07 0.27 0.77 -0.75 4.29 4.63 3iecA1 GLU 78 HB2 0.10 0.01 0.17 -0.04 2.09 2.33 3iecA1 GLU 78 HB3 0.20 -0.05 0.15 -0.04 1.99 2.25 3iecA1 GLU 78 HG2 -0.06 -0.02 0.01 -0.04 2.34 2.23 3iecA1 GLU 78 HG3 -0.01 0.07 0.07 -0.04 2.34 2.42 3iecA1 VAL 79 H 0.04 0.66 0.42 -0.55 8.24 8.80 3iecA1 VAL 79 HA 0.17 0.09 0.67 -0.75 4.13 4.31 3iecA1 VAL 79 HB 0.10 0.10 -0.01 -0.04 2.12 2.27 3iecA1 VAL 79 HG13 -0.03 -0.01 -0.37 -0.04 0.97 0.52 3iecA1 VAL 79 HG23 0.05 -0.01 -0.31 -0.04 0.95 0.64 3iecA1 ALA 80 H 0.13 0.82 0.16 -0.55 8.40 8.96 3iecA1 ALA 80 HA -0.04 0.17 0.85 -0.75 4.34 4.56 3iecA1 ALA 80 HB3 0.13 -0.00 -0.09 -0.04 1.41 1.40 3iecA1 VAL 81 H -0.02 0.78 0.18 -0.55 8.24 8.62 3iecA1 VAL 81 HA -0.03 0.26 1.10 -0.75 4.13 4.71 3iecA1 VAL 81 HB -0.00 0.02 0.02 -0.04 2.12 2.12 3iecA1 VAL 81 HG13 0.05 -0.01 -0.41 -0.04 0.97 0.57 3iecA1 VAL 81 HG23 -0.17 -0.01 -0.28 -0.04 0.95 0.45 3iecA1 LYS 82 H -0.00 0.79 0.30 -0.55 8.42 8.96 3iecA1 LYS 82 HA -0.02 0.16 0.72 -0.75 4.32 4.43 3iecA1 LYS 82 HB2 -0.01 0.01 0.06 -0.04 1.87 1.89 3iecA1 LYS 82 HB3 -0.03 -0.11 0.15 -0.04 1.79 1.76 3iecA1 LYS 82 HG2 -0.05 0.02 -0.22 -0.04 1.46 1.17 3iecA1 LYS 82 HG3 -0.03 0.04 -0.14 -0.04 1.46 1.29 3iecA1 LYS 82 HD2 -0.02 -0.03 -0.07 -0.04 1.69 1.53 3iecA1 LYS 82 HD3 -0.03 -0.02 -0.07 -0.04 1.68 1.51 3iecA1 LYS 82 HE2 -0.05 0.05 -0.11 -0.04 2.99 2.84 3iecA1 LYS 82 HE3 -0.03 0.01 -0.08 -0.04 2.99 2.84 3iecA1 ILE 83 H -0.05 0.80 0.26 -0.55 8.25 8.71 3iecA1 ILE 83 HA -0.30 0.15 0.91 -0.75 4.18 4.19 3iecA1 ILE 83 HB -0.07 -0.04 0.15 -0.04 1.89 1.90 3iecA1 ILE 83 HG12 0.13 -0.01 -0.30 -0.04 1.49 1.28 3iecA1 ILE 83 HG13 0.03 0.13 -0.17 -0.04 1.21 1.15 3iecA1 ILE 83 HG23 -0.31 -0.02 -0.15 -0.04 0.93 0.40 3iecA1 ILE 83 HD13 0.13 -0.01 -0.12 -0.04 0.88 0.83 3iecA1 ILE 84 H -0.30 0.53 0.21 -0.55 8.25 8.14 3iecA1 ILE 84 HA -0.11 0.17 0.90 -0.75 4.18 4.38 3iecA1 ILE 84 HB -0.15 -0.01 0.15 -0.04 1.89 1.84 3iecA1 ILE 84 HG12 -0.08 0.06 -0.18 -0.04 1.49 1.25 3iecA1 ILE 84 HG13 -0.11 -0.07 -0.50 -0.04 1.21 0.49 3iecA1 ILE 84 HG23 -0.10 0.01 -0.22 -0.04 0.93 0.58 3iecA1 ILE 84 HD13 -0.09 -0.01 -0.12 -0.04 0.88 0.62 3iecA1 ASP 85 H -0.09 0.21 0.15 -0.55 8.40 8.13 3iecA1 ASP 85 HA -0.09 0.12 0.65 -0.75 4.63 4.56 3iecA1 ASP 85 HB2 -0.06 0.04 0.14 -0.04 2.71 2.79 3iecA1 ASP 85 HB3 -0.05 0.01 0.14 -0.04 2.70 2.76 3iecA1 LYS 86 H -0.07 0.56 0.33 -0.55 8.42 8.69 3iecA1 LYS 86 HA -0.06 0.10 0.56 -0.75 4.32 4.16 3iecA1 LYS 86 HB2 -0.04 0.05 0.01 -0.04 1.87 1.85 3iecA1 LYS 86 HB3 -0.04 0.00 -0.03 -0.04 1.79 1.69 3iecA1 LYS 86 HG2 -0.12 -0.01 -0.10 -0.04 1.46 1.19 3iecA1 LYS 86 HG3 -0.09 -0.05 -0.15 -0.04 1.46 1.13 3iecA1 LYS 86 HD2 -0.09 -0.03 -0.07 -0.04 1.69 1.46 3iecA1 LYS 86 HD3 -0.13 -0.02 -0.11 -0.04 1.68 1.37 3iecA1 LYS 86 HE2 -0.02 -0.02 -0.29 -0.04 2.99 2.61 3iecA1 LYS 86 HE3 -0.00 0.08 -0.04 -0.04 2.99 2.98 3iecA1 THR 87 H -0.03 0.18 0.10 -0.55 8.28 7.99 3iecA1 THR 87 HA -0.01 0.05 0.28 -0.75 4.39 3.96 3iecA1 THR 87 HB -0.01 0.02 0.03 -0.04 4.32 4.32 3iecA1 THR 87 HG23 -0.01 0.01 0.12 -0.04 1.22 1.30 3iecA1 GLN 88 H -0.02 0.04 -0.43 -0.55 8.47 7.51 3iecA1 GLN 88 HA -0.01 0.14 0.46 -0.75 4.36 4.19 3iecA1 GLN 88 HB2 -0.02 0.03 0.03 -0.04 2.15 2.15 3iecA1 GLN 88 HB3 -0.01 -0.01 0.16 -0.04 2.02 2.12 3iecA1 GLN 88 HG2 -0.01 -0.10 -0.04 -0.04 2.40 2.21 3iecA1 GLN 88 HG3 -0.01 0.01 0.00 -0.04 2.39 2.35 3iecA1 GLN 88 HE21 -0.00 0.01 -0.06 -0.04 6.97 6.88 3iecA1 GLN 88 HE22 -0.01 -0.05 -0.08 -0.04 7.69 7.52 3iecA1 LEU 89 H -0.02 0.76 -0.29 -0.55 8.37 8.28 3iecA1 LEU 89 HA -0.01 0.09 0.93 -0.75 4.35 4.60 3iecA1 LEU 89 HB2 -0.02 0.12 0.10 -0.04 1.64 1.79 3iecA1 LEU 89 HB3 -0.01 -0.11 0.03 -0.04 1.64 1.51 3iecA1 LEU 89 HG -0.04 0.18 0.01 -0.04 1.64 1.74 3iecA1 LEU 89 HD13 -0.06 -0.03 -0.15 -0.04 0.93 0.65 3iecA1 LEU 89 HD23 -0.03 -0.00 -0.02 -0.04 0.89 0.80 3iecA1 ASN 90 H 0.00 0.05 0.16 -0.55 8.53 8.20 3iecA1 ASN 90 HA 0.01 0.29 0.86 -0.75 4.76 5.17 3iecA1 ASN 90 HB2 0.01 -0.06 0.19 -0.04 2.88 2.98 3iecA1 ASN 90 HB3 0.00 0.13 0.07 -0.04 2.79 2.96 3iecA1 ASN 90 HD21 0.01 0.04 0.03 -0.04 7.03 7.06 3iecA1 ASN 90 HD22 0.01 0.09 0.04 -0.04 7.74 7.83 3iecA1 SER 91 H 0.01 0.19 0.16 -0.55 8.46 8.28 3iecA1 SER 91 HA 0.03 0.12 0.24 -0.75 4.49 4.13 3iecA1 SER 91 HB2 0.02 0.06 -0.00 -0.04 3.95 3.98 3iecA1 SER 91 HB3 0.02 0.08 0.11 -0.04 3.93 4.10 3iecA1 SER 92 H 0.01 0.08 -0.06 -0.55 8.46 7.95 3iecA1 SER 92 HA 0.02 0.10 0.42 -0.75 4.49 4.28 3iecA1 SER 92 HB2 0.01 0.04 0.10 -0.04 3.95 4.05 3iecA1 SER 92 HB3 0.01 -0.07 0.06 -0.04 3.93 3.89 3iecA1 SER 93 H 0.01 0.02 -0.24 -0.55 8.46 7.71 3iecA1 SER 93 HA 0.02 0.09 0.46 -0.75 4.49 4.30 3iecA1 SER 93 HB2 0.00 -0.01 0.19 -0.04 3.95 4.10 3iecA1 SER 93 HB3 -0.01 0.07 -0.00 -0.04 3.93 3.95 3iecA1 LEU 94 H 0.02 0.63 -0.12 -0.55 8.37 8.36 3iecA1 LEU 94 HA -0.04 0.03 0.39 -0.75 4.35 3.97 3iecA1 LEU 94 HB2 0.04 0.11 0.00 -0.04 1.64 1.75 3iecA1 LEU 94 HB3 0.12 0.04 0.02 -0.04 1.64 1.77 3iecA1 LEU 94 HG 0.02 0.05 -0.06 -0.04 1.64 1.62 3iecA1 LEU 94 HD13 0.17 -0.01 -0.07 -0.04 0.93 0.99 3iecA1 LEU 94 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.77 3iecA1 GLN 95 H 0.08 0.67 -0.06 -0.55 8.47 8.62 3iecA1 GLN 95 HA 0.20 -0.00 0.43 -0.75 4.36 4.23 3iecA1 GLN 95 HB2 0.06 0.01 0.12 -0.04 2.15 2.29 3iecA1 GLN 95 HB3 0.04 0.14 0.19 -0.04 2.02 2.35 3iecA1 GLN 95 HG2 0.04 0.03 -0.13 -0.04 2.40 2.29 3iecA1 GLN 95 HG3 0.05 -0.04 0.07 -0.04 2.39 2.43 3iecA1 GLN 95 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.89 3iecA1 GLN 95 HE22 0.00 0.03 -0.03 -0.04 7.69 7.66 3iecA1 LYS 96 H 0.04 0.45 -0.17 -0.55 8.42 8.20 3iecA1 LYS 96 HA 0.05 0.02 0.39 -0.75 4.32 4.03 3iecA1 LYS 96 HB2 0.03 0.05 0.15 -0.04 1.87 2.07 3iecA1 LYS 96 HB3 0.05 0.06 0.11 -0.04 1.79 1.97 3iecA1 LYS 96 HG2 0.03 -0.02 0.03 -0.04 1.46 1.46 3iecA1 LYS 96 HG3 0.03 0.20 0.12 -0.04 1.46 1.77 3iecA1 LYS 96 HD2 0.05 0.08 0.02 -0.04 1.69 1.80 3iecA1 LYS 96 HD3 0.02 -0.07 -0.02 -0.04 1.68 1.57 3iecA1 LYS 96 HE2 0.03 -0.01 -0.16 -0.04 2.99 2.81 3iecA1 LYS 96 HE3 0.06 0.04 -0.01 -0.04 2.99 3.04 3iecA1 LEU 97 H 0.00 0.42 -0.33 -0.55 8.37 7.92 3iecA1 LEU 97 HA -0.05 0.01 0.41 -0.75 4.35 3.97 3iecA1 LEU 97 HB2 -0.09 0.04 0.08 -0.04 1.64 1.63 3iecA1 LEU 97 HB3 -0.19 0.13 0.18 -0.04 1.64 1.72 3iecA1 LEU 97 HG -0.27 -0.02 -0.18 -0.04 1.64 1.13 3iecA1 LEU 97 HD13 -0.10 -0.02 -0.01 -0.04 0.93 0.76 3iecA1 LEU 97 HD23 -0.18 -0.01 -0.07 -0.04 0.89 0.58 3iecA1 PHE 98 H 0.07 0.54 -0.01 -0.55 8.34 8.39 3iecA1 PHE 98 HA -0.02 0.01 0.44 -0.75 4.62 4.29 3iecA1 PHE 98 HB2 -0.01 0.13 0.18 -0.04 3.15 3.41 3iecA1 PHE 98 HB3 -0.02 -0.02 0.01 -0.04 3.06 2.99 3iecA1 PHE 98 HD2 -0.01 0.04 -0.04 -0.04 7.28 7.23 3iecA1 PHE 98 HE2 -0.00 -0.02 -0.05 -0.04 7.38 7.26 3iecA1 PHE 98 HZ -0.00 -0.02 -0.04 -0.04 7.32 7.22 3iecA1 ARG 99 H 0.12 0.49 -0.21 -0.55 8.46 8.31 3iecA1 ARG 99 HA 0.05 -0.01 0.43 -0.75 4.34 4.05 3iecA1 ARG 99 HB2 0.05 -0.01 0.11 -0.04 1.90 2.02 3iecA1 ARG 99 HB3 0.05 0.15 0.17 -0.04 1.80 2.13 3iecA1 ARG 99 HG2 0.03 -0.04 -0.13 -0.04 1.67 1.50 3iecA1 ARG 99 HG3 0.02 -0.08 0.04 -0.04 1.67 1.61 3iecA1 ARG 99 HD2 0.04 0.09 0.01 -0.04 3.22 3.32 3iecA1 ARG 99 HD3 0.04 0.11 0.06 -0.04 3.22 3.39 3iecA1 GLU 100 H 0.03 0.65 -0.07 -0.55 8.60 8.66 3iecA1 GLU 100 HA 0.03 0.06 0.35 -0.75 4.29 3.97 3iecA1 GLU 100 HB2 0.02 0.11 0.08 -0.04 2.09 2.26 3iecA1 GLU 100 HB3 -0.02 0.09 0.14 -0.04 1.99 2.16 3iecA1 GLU 100 HG2 -0.01 -0.02 -0.25 -0.04 2.34 2.02 3iecA1 GLU 100 HG3 0.05 -0.03 -0.21 -0.04 2.34 2.11 3iecA1 VAL 101 H -0.02 0.52 -0.25 -0.55 8.24 7.94 3iecA1 VAL 101 HA -0.09 -0.03 0.36 -0.75 4.13 3.62 3iecA1 VAL 101 HB -0.01 0.11 0.14 -0.04 2.12 2.32 3iecA1 VAL 101 HG13 -0.08 -0.01 -0.13 -0.04 0.97 0.71 3iecA1 VAL 101 HG23 -0.10 0.03 -0.02 -0.04 0.95 0.82 3iecA1 ARG 102 H 0.01 0.61 -0.09 -0.55 8.46 8.43 3iecA1 ARG 102 HA -0.04 0.01 0.35 -0.75 4.34 3.91 3iecA1 ARG 102 HB2 0.02 -0.04 0.10 -0.04 1.90 1.94 3iecA1 ARG 102 HB3 0.01 0.11 0.20 -0.04 1.80 2.08 3iecA1 ARG 102 HG2 -0.01 0.03 -0.18 -0.04 1.67 1.47 3iecA1 ARG 102 HG3 -0.01 -0.02 0.02 -0.04 1.67 1.63 3iecA1 ARG 102 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.13 3iecA1 ARG 102 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.13 3iecA1 ILE 103 H -0.03 0.56 -0.22 -0.55 8.25 8.01 3iecA1 ILE 103 HA -0.05 0.02 0.34 -0.75 4.18 3.73 3iecA1 ILE 103 HB -0.02 0.11 0.11 -0.04 1.89 2.06 3iecA1 ILE 103 HG12 0.01 -0.03 -0.08 -0.04 1.49 1.35 3iecA1 ILE 103 HG13 0.01 0.08 -0.01 -0.04 1.21 1.25 3iecA1 ILE 103 HG23 -0.05 -0.02 -0.18 -0.04 0.93 0.64 3iecA1 ILE 103 HD13 0.07 -0.03 -0.26 -0.04 0.88 0.61 3iecA1 MET 104 H -0.15 0.58 -0.07 -0.55 8.47 8.29 3iecA1 MET 104 HA -0.37 -0.03 0.33 -0.75 4.52 3.70 3iecA1 MET 104 HB2 -0.18 0.11 0.14 -0.04 2.15 2.18 3iecA1 MET 104 HB3 -0.21 -0.07 0.02 -0.04 2.03 1.74 3iecA1 MET 104 HG2 -0.28 -0.06 0.02 -0.04 2.63 2.27 3iecA1 MET 104 HG3 -0.14 0.19 0.07 -0.04 2.56 2.63 3iecA1 MET 104 HE3 -0.10 0.02 -0.07 -0.04 2.10 1.90 3iecA1 LYS 105 H -0.19 0.46 -0.32 -0.55 8.42 7.82 3iecA1 LYS 105 HA -0.34 -0.00 0.35 -0.75 4.32 3.57 3iecA1 LYS 105 HB2 -0.13 0.14 0.08 -0.04 1.87 1.92 3iecA1 LYS 105 HB3 -0.06 -0.03 -0.03 -0.04 1.79 1.63 3iecA1 LYS 105 HG2 -1.48 -0.08 -0.06 -0.04 1.46 -0.20 3iecA1 LYS 105 HG3 -0.42 0.13 -0.02 -0.04 1.46 1.11 3iecA1 LYS 105 HD2 -0.10 -0.03 -0.06 -0.04 1.69 1.46 3iecA1 LYS 105 HD3 -0.04 0.09 -0.04 -0.04 1.68 1.65 3iecA1 LYS 105 HE2 -0.21 -0.04 -0.11 -0.04 2.99 2.60 3iecA1 LYS 105 HE3 -0.12 -0.08 -0.11 -0.04 2.99 2.64 3iecA1 VAL 106 H -0.07 0.36 -0.23 -0.55 8.24 7.75 3iecA1 VAL 106 HA 0.06 0.02 0.53 -0.75 4.13 3.98 3iecA1 VAL 106 HB -0.04 0.17 0.16 -0.04 2.12 2.38 3iecA1 VAL 106 HG13 -0.01 -0.03 -0.08 -0.04 0.97 0.81 3iecA1 VAL 106 HG23 0.01 -0.01 0.03 -0.04 0.95 0.93 3iecA1 LEU 107 H -0.06 0.32 -0.29 -0.55 8.37 7.79 3iecA1 LEU 107 HA 0.19 0.01 0.37 -0.75 4.35 4.16 3iecA1 LEU 107 HB2 -0.17 0.08 0.10 -0.04 1.64 1.61 3iecA1 LEU 107 HB3 0.08 -0.11 -0.08 -0.04 1.64 1.50 3iecA1 LEU 107 HG -0.15 0.20 -0.04 -0.04 1.64 1.62 3iecA1 LEU 107 HD13 -0.42 -0.04 -0.13 -0.04 0.93 0.30 3iecA1 LEU 107 HD23 -0.08 -0.00 -0.14 -0.04 0.89 0.63 3iecA1 ASN 108 H 0.45 0.18 0.04 -0.55 8.53 8.65 3iecA1 ASN 108 HA 0.06 0.14 0.74 -0.75 4.76 4.94 3iecA1 ASN 108 HB2 0.12 0.12 -0.11 -0.04 2.88 2.98 3iecA1 ASN 108 HB3 0.17 0.00 0.14 -0.04 2.79 3.06 3iecA1 ASN 108 HD21 0.08 -0.05 -0.04 -0.04 7.03 6.98 3iecA1 ASN 108 HD22 0.10 0.04 -0.00 -0.04 7.74 7.84 3iecA1 HIS 109 H 0.01 0.35 0.02 -0.55 8.41 8.25 3iecA1 HIS 109 HA -0.60 0.20 0.71 -0.75 4.63 4.18 3iecA1 HIS 109 HB2 -0.78 0.06 -0.21 -0.04 3.26 2.29 3iecA1 HIS 109 HB3 -0.18 -0.04 -0.05 -0.04 3.20 2.89 3iecA1 HIS 109 HD2 -1.00 0.04 -0.04 -0.04 6.97 5.93 3iecA1 HIS 109 HE1 -0.22 0.06 -0.04 -0.04 7.75 7.51 3iecA1 PRO 110 HA -0.04 0.12 0.41 -0.51 4.44 4.41 3iecA1 PRO 110 HB2 -0.09 0.03 0.01 -0.04 2.28 2.18 3iecA1 PRO 110 HB3 -0.08 0.04 0.11 -0.04 2.02 2.05 3iecA1 PRO 110 HG2 -0.52 0.02 0.06 -0.04 2.03 1.55 3iecA1 PRO 110 HG3 -0.22 0.07 0.08 -0.04 2.03 1.91 3iecA1 PRO 110 HD2 -1.85 0.10 0.21 -0.04 3.68 2.11 3iecA1 PRO 110 HD3 -0.39 0.19 0.12 -0.04 3.65 3.53 3iecA1 ASN 111 H 0.54 0.05 -0.42 -0.55 8.53 8.15 3iecA1 ASN 111 HA 0.04 0.44 0.94 -0.75 4.76 5.43 3iecA1 ASN 111 HB2 0.06 -0.02 0.04 -0.04 2.88 2.92 3iecA1 ASN 111 HB3 0.01 -0.06 0.05 -0.04 2.79 2.74 3iecA1 ASN 111 HD21 0.00 -0.07 -0.06 -0.04 7.03 6.87 3iecA1 ASN 111 HD22 0.01 0.38 0.08 -0.04 7.74 8.17 3iecA1 ILE 112 H 0.07 0.57 -0.25 -0.55 8.25 8.09 3iecA1 ILE 112 HA 0.09 0.03 0.79 -0.75 4.18 4.33 3iecA1 ILE 112 HB 0.06 0.01 0.00 -0.04 1.89 1.92 3iecA1 ILE 112 HG12 0.07 0.03 -0.07 -0.04 1.49 1.48 3iecA1 ILE 112 HG13 -0.10 -0.17 -0.35 -0.04 1.21 0.55 3iecA1 ILE 112 HG23 0.13 0.06 -0.13 -0.04 0.93 0.95 3iecA1 ILE 112 HD13 0.18 0.03 -0.10 -0.04 0.88 0.94 3iecA1 VAL 113 H 0.09 0.52 -0.03 -0.55 8.24 8.28 3iecA1 VAL 113 HA 0.01 -0.07 0.37 -0.75 4.13 3.69 3iecA1 VAL 113 HB 0.09 0.02 0.10 -0.04 2.12 2.28 3iecA1 VAL 113 HG13 -0.00 -0.01 -0.19 -0.04 0.97 0.72 3iecA1 VAL 113 HG23 0.05 -0.02 -0.25 -0.04 0.95 0.69 3iecA1 LYS 114 H -0.12 0.01 0.21 -0.55 8.42 7.96 3iecA1 LYS 114 HA -0.17 0.22 0.52 -0.75 4.32 4.13 3iecA1 LYS 114 HB2 -0.22 -0.01 0.15 -0.04 1.87 1.76 3iecA1 LYS 114 HB3 -0.87 -0.15 -0.01 -0.04 1.79 0.73 3iecA1 LYS 114 HG2 -0.12 0.03 0.02 -0.04 1.46 1.35 3iecA1 LYS 114 HG3 -0.27 -0.06 -0.06 -0.04 1.46 1.04 3iecA1 LYS 114 HD2 -0.50 0.00 -0.29 -0.04 1.69 0.86 3iecA1 LYS 114 HD3 -0.20 -0.01 0.11 -0.04 1.68 1.53 3iecA1 LYS 114 HE2 0.00 0.01 0.04 -0.04 2.99 3.01 3iecA1 LYS 114 HE3 -0.00 -0.11 -0.02 -0.04 2.99 2.82 3iecA1 LEU 115 H -0.18 0.33 0.18 -0.55 8.37 8.16 3iecA1 LEU 115 HA -0.18 0.08 0.83 -0.75 4.35 4.32 3iecA1 LEU 115 HB2 -0.17 -0.02 0.02 -0.04 1.64 1.44 3iecA1 LEU 115 HB3 -0.16 0.12 0.04 -0.04 1.64 1.60 3iecA1 LEU 115 HG -0.06 -0.06 -0.36 -0.04 1.64 1.12 3iecA1 LEU 115 HD13 -0.07 0.04 -0.04 -0.04 0.93 0.81 3iecA1 LEU 115 HD23 -0.50 0.00 -0.14 -0.04 0.89 0.22 3iecA1 PHE 116 H -0.03 0.72 0.27 -0.55 8.34 8.74 3iecA1 PHE 116 HA 0.08 0.22 0.90 -0.75 4.62 5.07 3iecA1 PHE 116 HB2 -0.00 -0.03 -0.10 -0.04 3.15 2.98 3iecA1 PHE 116 HB3 0.01 -0.07 -0.10 -0.04 3.06 2.85 3iecA1 PHE 116 HD2 -0.07 -0.01 -0.28 -0.04 7.28 6.87 3iecA1 PHE 116 HE2 -0.26 -0.02 -0.18 -0.04 7.38 6.89 3iecA1 PHE 116 HZ -1.09 -0.02 -0.06 -0.04 7.32 6.11 3iecA1 GLU 117 H 0.16 0.33 0.20 -0.55 8.60 8.75 3iecA1 GLU 117 HA 0.24 0.21 0.65 -0.75 4.29 4.63 3iecA1 GLU 117 HB2 0.24 0.00 -0.40 -0.04 2.09 1.89 3iecA1 GLU 117 HB3 0.14 -0.11 -0.13 -0.04 1.99 1.85 3iecA1 GLU 117 HG2 0.16 0.07 -0.31 -0.04 2.34 2.22 3iecA1 GLU 117 HG3 0.17 0.14 -0.26 -0.04 2.34 2.36 3iecA1 VAL 118 H 0.16 0.76 0.30 -0.55 8.24 8.90 3iecA1 VAL 118 HA 0.05 0.24 1.00 -0.75 4.13 4.66 3iecA1 VAL 118 HB 0.07 0.08 0.18 -0.04 2.12 2.42 3iecA1 VAL 118 HG13 0.03 -0.02 -0.12 -0.04 0.97 0.81 3iecA1 VAL 118 HG23 -0.05 -0.00 -0.09 -0.04 0.95 0.76 3iecA1 ILE 119 H 0.11 0.73 0.28 -0.55 8.25 8.82 3iecA1 ILE 119 HA 0.10 0.13 0.93 -0.75 4.18 4.58 3iecA1 ILE 119 HB 0.10 -0.02 0.07 -0.04 1.89 1.99 3iecA1 ILE 119 HG12 0.10 -0.01 -0.08 -0.04 1.49 1.46 3iecA1 ILE 119 HG13 0.10 -0.01 -0.41 -0.04 1.21 0.85 3iecA1 ILE 119 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.76 3iecA1 ILE 119 HD13 0.07 -0.02 -0.19 -0.04 0.88 0.70 3iecA1 GLU 120 H 0.09 0.19 0.15 -0.55 8.60 8.49 3iecA1 GLU 120 HA 0.11 0.25 1.16 -0.75 4.29 5.06 3iecA1 GLU 120 HB2 0.08 -0.04 0.08 -0.04 2.09 2.17 3iecA1 GLU 120 HB3 0.07 0.07 -0.03 -0.04 1.99 2.05 3iecA1 GLU 120 HG2 0.03 0.04 -0.04 -0.04 2.34 2.34 3iecA1 GLU 120 HG3 0.07 -0.06 -0.32 -0.04 2.34 1.98 3iecA1 THR 121 H 0.10 0.74 0.34 -0.55 8.28 8.92 3iecA1 THR 121 HA 0.07 0.17 0.67 -0.75 4.39 4.55 3iecA1 THR 121 HB 0.08 -0.06 0.19 -0.04 4.32 4.50 3iecA1 THR 121 HG23 0.16 0.03 -0.17 -0.04 1.22 1.20 3iecA1 GLU 122 H 0.05 0.16 0.16 -0.55 8.60 8.41 3iecA1 GLU 122 HA 0.03 0.10 0.32 -0.75 4.29 4.00 3iecA1 GLU 122 HB2 0.03 -0.05 0.14 -0.04 2.09 2.17 3iecA1 GLU 122 HB3 0.02 0.05 0.05 -0.04 1.99 2.07 3iecA1 GLU 122 HG2 0.03 0.04 0.07 -0.04 2.34 2.44 3iecA1 GLU 122 HG3 0.03 -0.04 0.14 -0.04 2.34 2.43 3iecA1 LYS 123 H 0.03 0.01 -0.15 -0.55 8.42 7.76 3iecA1 LYS 123 HA -0.00 0.17 0.64 -0.75 4.32 4.38 3iecA1 LYS 123 HB2 0.02 0.02 0.04 -0.04 1.87 1.91 3iecA1 LYS 123 HB3 -0.01 -0.02 0.09 -0.04 1.79 1.82 3iecA1 LYS 123 HG2 0.01 0.03 -0.00 -0.04 1.46 1.45 3iecA1 LYS 123 HG3 0.01 -0.07 -0.11 -0.04 1.46 1.25 3iecA1 LYS 123 HD2 0.02 -0.00 0.01 -0.04 1.69 1.68 3iecA1 LYS 123 HD3 0.01 0.02 0.00 -0.04 1.68 1.68 3iecA1 LYS 123 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 3iecA1 LYS 123 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 3iecA1 THR 124 H 0.01 0.17 -0.16 -0.55 8.28 7.76 3iecA1 THR 124 HA -0.14 0.26 1.09 -0.75 4.39 4.84 3iecA1 THR 124 HB -0.03 -0.05 -0.08 -0.04 4.32 4.12 3iecA1 THR 124 HG23 -0.70 0.03 -0.23 -0.04 1.22 0.28 3iecA1 LEU 125 H -0.20 0.64 0.32 -0.55 8.37 8.59 3iecA1 LEU 125 HA -0.01 0.22 1.02 -0.75 4.35 4.83 3iecA1 LEU 125 HB2 -0.13 -0.01 0.03 -0.04 1.64 1.49 3iecA1 LEU 125 HB3 -0.15 -0.02 0.14 -0.04 1.64 1.58 3iecA1 LEU 125 HG -0.08 -0.01 -0.38 -0.04 1.64 1.14 3iecA1 LEU 125 HD13 -0.04 0.04 -0.06 -0.04 0.93 0.83 3iecA1 LEU 125 HD23 -0.18 -0.00 -0.11 -0.04 0.89 0.56 3iecA1 TYR 126 H 0.22 0.79 0.30 -0.55 8.29 9.05 3iecA1 TYR 126 HA -0.04 0.43 1.10 -0.75 4.56 5.30 3iecA1 TYR 126 HB2 -0.01 -0.12 0.11 -0.04 3.06 3.00 3iecA1 TYR 126 HB3 -0.05 0.03 -0.11 -0.04 2.98 2.80 3iecA1 TYR 126 HD2 -0.01 0.10 -0.20 -0.04 7.15 6.99 3iecA1 TYR 126 HE2 0.01 -0.00 -0.17 -0.04 6.85 6.65 3iecA1 LEU 127 H 0.00 0.54 0.21 -0.55 8.37 8.57 3iecA1 LEU 127 HA 0.00 0.25 1.01 -0.75 4.35 4.86 3iecA1 LEU 127 HB2 -0.03 -0.08 0.16 -0.04 1.64 1.65 3iecA1 LEU 127 HB3 -0.04 0.06 0.02 -0.04 1.64 1.64 3iecA1 LEU 127 HG -0.05 -0.02 -0.16 -0.04 1.64 1.37 3iecA1 LEU 127 HD13 -0.06 0.00 -0.08 -0.04 0.93 0.75 3iecA1 LEU 127 HD23 -0.05 0.03 -0.12 -0.04 0.89 0.71 3iecA1 VAL 128 H 0.00 0.71 0.24 -0.55 8.24 8.65 3iecA1 VAL 128 HA -0.07 0.14 0.75 -0.75 4.13 4.20 3iecA1 VAL 128 HB 0.02 -0.10 0.14 -0.04 2.12 2.14 3iecA1 VAL 128 HG13 -0.18 0.00 -0.20 -0.04 0.97 0.56 3iecA1 VAL 128 HG23 -0.43 0.01 -0.21 -0.04 0.95 0.28 3iecA1 MET 129 H 0.05 0.84 0.38 -0.55 8.47 9.19 3iecA1 MET 129 HA -0.06 0.19 1.04 -0.75 4.52 4.93 3iecA1 MET 129 HB2 0.06 -0.02 -0.08 -0.04 2.15 2.06 3iecA1 MET 129 HB3 0.00 0.03 -0.01 -0.04 2.03 2.01 3iecA1 MET 129 HG2 0.01 0.08 -0.07 -0.04 2.63 2.61 3iecA1 MET 129 HG3 0.01 -0.07 -0.09 -0.04 2.56 2.37 3iecA1 MET 129 HE3 -0.07 0.05 -0.21 -0.04 2.10 1.83 3iecA1 GLU 130 H -0.19 0.74 0.26 -0.55 8.60 8.87 3iecA1 GLU 130 HA 0.34 0.04 0.53 -0.75 4.29 4.44 3iecA1 GLU 130 HB2 -0.21 0.08 0.18 -0.04 2.09 2.10 3iecA1 GLU 130 HB3 -0.04 -0.10 0.17 -0.04 1.99 1.98 3iecA1 GLU 130 HG2 0.14 -0.02 -0.33 -0.04 2.34 2.09 3iecA1 GLU 130 HG3 0.25 0.02 0.04 -0.04 2.34 2.60 3iecA1 TYR 131 H 0.35 0.20 0.18 -0.55 8.29 8.47 3iecA1 TYR 131 HA 0.08 0.14 0.73 -0.75 4.56 4.76 3iecA1 TYR 131 HB2 0.10 -0.04 -0.28 -0.04 3.06 2.80 3iecA1 TYR 131 HB3 0.14 0.05 0.00 -0.04 2.98 3.13 3iecA1 TYR 131 HD2 0.07 0.00 -0.11 -0.04 7.15 7.08 3iecA1 TYR 131 HE2 0.05 0.03 -0.09 -0.04 6.85 6.79 3iecA1 ALA 132 H -0.00 0.23 0.01 -0.55 8.40 8.09 3iecA1 ALA 132 HA -0.14 0.03 0.81 -0.75 4.34 4.28 3iecA1 ALA 132 HB3 -0.03 0.04 -0.17 -0.04 1.41 1.21 3iecA1 SER 133 H -0.37 0.09 0.09 -0.55 8.46 7.72 3iecA1 SER 133 HA -0.57 0.09 0.17 -0.75 4.49 3.43 3iecA1 SER 133 HB2 -0.07 0.05 0.06 -0.04 3.95 3.94 3iecA1 SER 133 HB3 -0.41 0.00 0.02 -0.04 3.93 3.50 3iecA1 GLY 134 H -0.10 0.30 -0.20 -0.55 8.43 7.89 3iecA1 GLY 134 HA2 0.02 0.03 0.46 -0.51 4.01 4.00 3iecA1 GLY 134 HA3 -0.01 0.02 0.16 -0.51 4.01 3.68 3iecA1 GLY 135 H -0.03 0.29 -0.32 -0.55 8.43 7.82 3iecA1 GLY 135 HA2 0.04 0.03 0.30 -0.51 4.01 3.87 3iecA1 GLY 135 HA3 0.06 0.06 0.47 -0.51 4.01 4.09 3iecA1 GLU 136 H 0.08 0.07 0.19 -0.55 8.60 8.39 3iecA1 GLU 136 HA 0.05 0.25 0.63 -0.75 4.29 4.47 3iecA1 GLU 136 HB2 0.15 -0.24 0.12 -0.04 2.09 2.09 3iecA1 GLU 136 HB3 0.12 0.01 0.16 -0.04 1.99 2.24 3iecA1 GLU 136 HG2 0.03 0.20 0.05 -0.04 2.34 2.59 3iecA1 GLU 136 HG3 0.05 -0.06 0.09 -0.04 2.34 2.39 3iecA1 VAL 137 H 0.06 0.91 0.36 -0.55 8.24 9.02 3iecA1 VAL 137 HA 0.07 0.07 0.45 -0.75 4.13 3.97 3iecA1 VAL 137 HB 0.06 0.13 0.24 -0.04 2.12 2.50 3iecA1 VAL 137 HG13 0.07 -0.02 -0.13 -0.04 0.97 0.86 3iecA1 VAL 137 HG23 -0.04 0.03 -0.12 -0.04 0.95 0.78 3iecA1 PHE 138 H 0.24 0.29 -0.29 -0.55 8.34 8.03 3iecA1 PHE 138 HA 0.09 0.08 0.32 -0.75 4.62 4.36 3iecA1 PHE 138 HB2 0.05 -0.13 -0.21 -0.04 3.15 2.82 3iecA1 PHE 138 HB3 0.05 -0.01 -0.04 -0.04 3.06 3.02 3iecA1 PHE 138 HD2 0.07 -0.05 -0.22 -0.04 7.28 7.04 3iecA1 PHE 138 HE2 0.07 0.02 -0.06 -0.04 7.38 7.37 3iecA1 PHE 138 HZ 0.06 0.03 -0.03 -0.04 7.32 7.33 3iecA1 ASP 139 H 0.28 0.14 -0.26 -0.55 8.40 8.01 3iecA1 ASP 139 HA 0.18 0.05 0.39 -0.75 4.63 4.50 3iecA1 ASP 139 HB2 0.15 0.09 0.10 -0.04 2.71 3.01 3iecA1 ASP 139 HB3 0.11 0.03 0.07 -0.04 2.70 2.87 3iecA1 TYR 140 H 0.24 0.36 -0.28 -0.55 8.29 8.05 3iecA1 TYR 140 HA 0.04 0.04 0.49 -0.75 4.56 4.37 3iecA1 TYR 140 HB2 0.07 0.09 0.03 -0.04 3.06 3.21 3iecA1 TYR 140 HB3 0.06 0.08 0.14 -0.04 2.98 3.22 3iecA1 TYR 140 HD2 0.09 0.05 -0.21 -0.04 7.15 7.04 3iecA1 TYR 140 HE2 -0.02 -0.01 -0.10 -0.04 6.85 6.68 3iecA1 LEU 141 H 0.15 0.68 -0.13 -0.55 8.37 8.53 3iecA1 LEU 141 HA 0.09 0.01 0.22 -0.75 4.35 3.92 3iecA1 LEU 141 HB2 -0.11 0.07 0.11 -0.04 1.64 1.67 3iecA1 LEU 141 HB3 -0.01 0.11 -0.06 -0.04 1.64 1.64 3iecA1 LEU 141 HG 0.16 0.05 -0.06 -0.04 1.64 1.75 3iecA1 LEU 141 HD13 0.05 -0.04 -0.18 -0.04 0.93 0.72 3iecA1 LEU 141 HD23 0.16 0.00 -0.09 -0.04 0.89 0.93 3iecA1 VAL 142 H -0.13 0.38 -0.17 -0.55 8.24 7.77 3iecA1 VAL 142 HA -0.10 0.07 0.44 -0.75 4.13 3.79 3iecA1 VAL 142 HB -0.04 0.02 0.15 -0.04 2.12 2.20 3iecA1 VAL 142 HG13 -0.01 -0.01 -0.07 -0.04 0.97 0.84 3iecA1 VAL 142 HG23 -0.24 0.03 0.03 -0.04 0.95 0.73 3iecA1 ALA 143 H -0.15 0.47 -0.20 -0.55 8.40 7.97 3iecA1 ALA 143 HA -0.22 -0.01 0.41 -0.75 4.34 3.77 3iecA1 ALA 143 HB3 -0.43 -0.01 0.11 -0.04 1.41 1.04 3iecA1 HIS 144 H -0.28 0.50 -0.17 -0.55 8.41 7.91 3iecA1 HIS 144 HA -0.31 0.12 0.84 -0.75 4.63 4.53 3iecA1 HIS 144 HB2 -0.44 0.08 -0.02 -0.04 3.26 2.84 3iecA1 HIS 144 HB3 -0.39 -0.05 0.15 -0.04 3.20 2.86 3iecA1 HIS 144 HD2 -2.08 0.03 -0.01 -0.04 6.97 4.86 3iecA1 HIS 144 HE1 -0.18 -0.04 -0.03 -0.04 7.75 7.45 3iecA1 GLY 145 H -0.13 0.47 -0.19 -0.55 8.43 8.03 3iecA1 GLY 145 HA2 0.03 -0.00 0.41 -0.51 4.01 3.94 3iecA1 GLY 145 HA3 -0.28 -0.01 0.56 -0.51 4.01 3.77 3iecA1 TRP 146 H -0.60 0.51 -0.03 -0.55 7.97 7.31 3iecA1 TRP 146 HA 0.01 0.10 0.42 -0.75 4.62 4.41 3iecA1 TRP 146 HB2 -0.03 0.07 -0.26 -0.04 3.23 2.96 3iecA1 TRP 146 HB3 -0.04 0.16 -0.63 -0.04 3.23 2.67 3iecA1 TRP 146 HD1 -0.07 0.02 -0.63 -0.04 7.22 6.51 3iecA1 TRP 146 HE1 -0.14 -0.12 -0.11 -0.04 10.20 9.79 3iecA1 TRP 146 HE3 -0.05 0.11 -0.32 -0.04 7.59 7.28 3iecA1 TRP 146 HZ2 -0.12 -0.07 -0.02 -0.04 7.44 7.19 3iecA1 TRP 146 HZ3 -0.05 -0.01 -0.03 -0.04 7.13 7.00 3iecA1 TRP 146 HH2 -0.07 -0.05 -0.01 -0.04 7.19 7.01 3iecA1 MET 147 H 0.30 0.74 0.24 -0.55 8.47 9.21 3iecA1 MET 147 HA 0.08 0.10 0.95 -0.75 4.52 4.91 3iecA1 MET 147 HB2 0.17 0.05 0.03 -0.04 2.15 2.36 3iecA1 MET 147 HB3 0.13 -0.15 -0.01 -0.04 2.03 1.96 3iecA1 MET 147 HG2 0.22 0.04 -0.14 -0.04 2.63 2.70 3iecA1 MET 147 HG3 0.18 0.06 -0.11 -0.04 2.56 2.65 3iecA1 MET 147 HE3 -0.01 0.00 -0.10 -0.04 2.10 1.94 3iecA1 LYS 148 H 0.11 0.13 0.14 -0.55 8.42 8.24 3iecA1 LYS 148 HA 0.22 0.17 0.59 -0.75 4.32 4.55 3iecA1 LYS 148 HB2 0.07 -0.09 0.13 -0.04 1.87 1.94 3iecA1 LYS 148 HB3 0.10 -0.06 0.15 -0.04 1.79 1.93 3iecA1 LYS 148 HG2 0.18 0.09 0.07 -0.04 1.46 1.76 3iecA1 LYS 148 HG3 0.05 0.07 0.10 -0.04 1.46 1.64 3iecA1 LYS 148 HD2 0.03 -0.03 0.05 -0.04 1.69 1.70 3iecA1 LYS 148 HD3 0.06 -0.02 0.06 -0.04 1.68 1.75 3iecA1 LYS 148 HE2 0.06 0.04 0.03 -0.04 2.99 3.08 3iecA1 LYS 148 HE3 -0.01 0.04 0.04 -0.04 2.99 3.02 3iecA1 GLU 149 H 0.15 0.18 0.19 -0.55 8.60 8.57 3iecA1 GLU 149 HA 0.34 0.14 0.25 -0.75 4.29 4.27 3iecA1 GLU 149 HB2 0.17 -0.02 0.14 -0.04 2.09 2.35 3iecA1 GLU 149 HB3 0.46 0.03 0.06 -0.04 1.99 2.50 3iecA1 GLU 149 HG2 0.27 0.10 0.09 -0.04 2.34 2.76 3iecA1 GLU 149 HG3 0.19 0.05 0.16 -0.04 2.34 2.69 3iecA1 LYS 150 H 0.05 0.05 -0.18 -0.55 8.42 7.79 3iecA1 LYS 150 HA -0.08 0.15 0.46 -0.75 4.32 4.10 3iecA1 LYS 150 HB2 0.01 -0.05 0.04 -0.04 1.87 1.83 3iecA1 LYS 150 HB3 -0.02 0.08 -0.03 -0.04 1.79 1.78 3iecA1 LYS 150 HG2 -0.07 0.08 -0.00 -0.04 1.46 1.43 3iecA1 LYS 150 HG3 -0.02 -0.09 0.03 -0.04 1.46 1.35 3iecA1 LYS 150 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 3iecA1 LYS 150 HD3 -0.03 0.05 -0.01 -0.04 1.68 1.65 3iecA1 LYS 150 HE2 -0.05 0.02 -0.02 -0.04 2.99 2.90 3iecA1 LYS 150 HE3 -0.03 -0.04 -0.00 -0.04 2.99 2.88 3iecA1 GLU 151 H 0.06 0.11 -0.19 -0.55 8.60 8.03 3iecA1 GLU 151 HA 0.03 0.10 0.59 -0.75 4.29 4.25 3iecA1 GLU 151 HB2 0.03 -0.02 0.11 -0.04 2.09 2.16 3iecA1 GLU 151 HB3 0.08 0.03 0.12 -0.04 1.99 2.17 3iecA1 GLU 151 HG2 0.04 -0.02 -0.22 -0.04 2.34 2.10 3iecA1 GLU 151 HG3 0.01 0.01 0.04 -0.04 2.34 2.37 3iecA1 ALA 152 H 0.15 0.68 -0.12 -0.55 8.40 8.56 3iecA1 ALA 152 HA 0.16 0.02 0.39 -0.75 4.34 4.16 3iecA1 ALA 152 HB3 0.27 0.03 -0.09 -0.04 1.41 1.58 3iecA1 ARG 153 H 0.09 0.56 -0.31 -0.55 8.46 8.24 3iecA1 ARG 153 HA 0.16 -0.02 0.49 -0.75 4.34 4.22 3iecA1 ARG 153 HB2 -1.14 -0.05 0.07 -0.04 1.90 0.75 3iecA1 ARG 153 HB3 -0.26 0.08 0.15 -0.04 1.80 1.73 3iecA1 ARG 153 HG2 -0.13 -0.02 -0.21 -0.04 1.67 1.27 3iecA1 ARG 153 HG3 -0.39 -0.02 0.05 -0.04 1.67 1.26 3iecA1 ARG 153 HD2 -0.20 -0.06 -0.01 -0.04 3.22 2.91 3iecA1 ARG 153 HD3 -0.15 0.15 -0.08 -0.04 3.22 3.09 3iecA1 ALA 154 H 0.04 0.36 -0.18 -0.55 8.40 8.07 3iecA1 ALA 154 HA 0.03 0.04 0.42 -0.75 4.34 4.09 3iecA1 ALA 154 HB3 0.03 0.03 0.16 -0.04 1.41 1.58 3iecA1 LYS 155 H 0.08 0.51 -0.10 -0.55 8.42 8.36 3iecA1 LYS 155 HA 0.03 0.01 0.46 -0.75 4.32 4.07 3iecA1 LYS 155 HB2 0.10 0.10 0.13 -0.04 1.87 2.16 3iecA1 LYS 155 HB3 0.09 -0.06 -0.04 -0.04 1.79 1.74 3iecA1 LYS 155 HG2 -0.04 -0.03 -0.03 -0.04 1.46 1.31 3iecA1 LYS 155 HG3 -0.03 -0.03 0.03 -0.04 1.46 1.39 3iecA1 LYS 155 HD2 -0.02 -0.04 0.00 -0.04 1.69 1.60 3iecA1 LYS 155 HD3 -0.01 0.02 -0.06 -0.04 1.68 1.59 3iecA1 LYS 155 HE2 -0.31 -0.04 -0.07 -0.04 2.99 2.52 3iecA1 LYS 155 HE3 -0.16 0.13 -0.02 -0.04 2.99 2.90 3iecA1 PHE 156 H 0.30 0.51 -0.23 -0.55 8.34 8.37 3iecA1 PHE 156 HA 0.06 -0.05 0.23 -0.75 4.62 4.11 3iecA1 PHE 156 HB2 0.22 0.17 0.12 -0.04 3.15 3.62 3iecA1 PHE 156 HB3 0.36 0.04 0.09 -0.04 3.06 3.51 3iecA1 PHE 156 HD2 0.21 0.01 -0.10 -0.04 7.28 7.36 3iecA1 PHE 156 HE2 0.08 0.01 -0.06 -0.04 7.38 7.37 3iecA1 PHE 156 HZ -0.56 0.03 -0.15 -0.04 7.32 6.60 3iecA1 ARG 157 H 0.13 0.74 -0.02 -0.55 8.46 8.76 3iecA1 ARG 157 HA -0.01 0.01 0.58 -0.75 4.34 4.17 3iecA1 ARG 157 HB2 -0.03 0.12 0.14 -0.04 1.90 2.09 3iecA1 ARG 157 HB3 -0.07 -0.06 0.03 -0.04 1.80 1.66 3iecA1 ARG 157 HG2 -0.07 -0.04 0.11 -0.04 1.67 1.63 3iecA1 ARG 157 HG3 -0.00 0.06 0.15 -0.04 1.67 1.84 3iecA1 ARG 157 HD2 -0.36 0.17 0.06 -0.04 3.22 3.04 3iecA1 ARG 157 HD3 -0.18 -0.04 -0.02 -0.04 3.22 2.94 3iecA1 GLN 158 H 0.00 0.40 -0.24 -0.55 8.47 8.08 3iecA1 GLN 158 HA 0.01 0.03 0.52 -0.75 4.36 4.16 3iecA1 GLN 158 HB2 -0.00 0.17 0.26 -0.04 2.15 2.54 3iecA1 GLN 158 HB3 0.00 -0.04 0.08 -0.04 2.02 2.02 3iecA1 GLN 158 HG2 0.01 -0.04 0.05 -0.04 2.40 2.38 3iecA1 GLN 158 HG3 0.00 0.11 0.09 -0.04 2.39 2.55 3iecA1 GLN 158 HE21 -0.00 -0.03 0.01 -0.04 6.97 6.90 3iecA1 GLN 158 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 3iecA1 ILE 159 H -0.06 0.65 0.06 -0.55 8.25 8.35 3iecA1 ILE 159 HA -0.11 0.01 0.40 -0.75 4.18 3.72 3iecA1 ILE 159 HB -0.26 0.10 0.13 -0.04 1.89 1.82 3iecA1 ILE 159 HG12 -0.04 -0.06 -0.01 -0.04 1.49 1.34 3iecA1 ILE 159 HG13 -0.01 0.14 0.07 -0.04 1.21 1.37 3iecA1 ILE 159 HG23 -0.14 -0.02 -0.12 -0.04 0.93 0.61 3iecA1 ILE 159 HD13 0.14 -0.03 -0.17 -0.04 0.88 0.78 3iecA1 VAL 160 H -0.29 0.67 -0.18 -0.55 8.24 7.89 3iecA1 VAL 160 HA -0.20 -0.04 0.29 -0.75 4.13 3.42 3iecA1 VAL 160 HB -0.16 0.14 0.13 -0.04 2.12 2.18 3iecA1 VAL 160 HG13 -0.00 -0.02 -0.12 -0.04 0.97 0.78 3iecA1 VAL 160 HG23 -0.64 0.03 -0.01 -0.04 0.95 0.29 3iecA1 SER 161 H -0.07 0.56 -0.20 -0.55 8.46 8.21 3iecA1 SER 161 HA 0.05 -0.00 0.40 -0.75 4.49 4.18 3iecA1 SER 161 HB2 0.06 0.12 0.15 -0.04 3.95 4.24 3iecA1 SER 161 HB3 0.08 0.09 0.17 -0.04 3.93 4.22 3iecA1 ALA 162 H -0.19 0.54 -0.27 -0.55 8.40 7.94 3iecA1 ALA 162 HA -1.16 -0.02 0.30 -0.75 4.34 2.71 3iecA1 ALA 162 HB3 -0.27 0.03 0.05 -0.04 1.41 1.17 3iecA1 VAL 163 H -0.17 0.59 -0.06 -0.55 8.24 8.05 3iecA1 VAL 163 HA -0.14 0.02 0.35 -0.75 4.13 3.60 3iecA1 VAL 163 HB -0.15 0.07 0.09 -0.04 2.12 2.08 3iecA1 VAL 163 HG13 -0.29 -0.02 -0.09 -0.04 0.97 0.52 3iecA1 VAL 163 HG23 -0.15 0.03 0.01 -0.04 0.95 0.80 3iecA1 GLN 164 H -0.10 0.70 -0.09 -0.55 8.47 8.44 3iecA1 GLN 164 HA -0.08 -0.06 0.42 -0.75 4.36 3.88 3iecA1 GLN 164 HB2 0.02 0.06 0.09 -0.04 2.15 2.27 3iecA1 GLN 164 HB3 0.06 0.10 0.08 -0.04 2.02 2.22 3iecA1 GLN 164 HG2 0.10 -0.12 0.02 -0.04 2.40 2.37 3iecA1 GLN 164 HG3 0.08 -0.01 -0.16 -0.04 2.39 2.26 3iecA1 GLN 164 HE21 0.09 0.06 -0.02 -0.04 6.97 7.05 3iecA1 GLN 164 HE22 0.10 -0.10 -0.02 -0.04 7.69 7.62 3iecA1 TYR 165 H 0.09 0.58 -0.27 -0.55 8.29 8.14 3iecA1 TYR 165 HA 0.08 0.01 0.55 -0.75 4.56 4.44 3iecA1 TYR 165 HB2 0.23 -0.06 0.12 -0.04 3.06 3.32 3iecA1 TYR 165 HB3 -0.09 0.14 0.19 -0.04 2.98 3.17 3iecA1 TYR 165 HD2 0.11 0.03 -0.05 -0.04 7.15 7.20 3iecA1 TYR 165 HE2 0.12 -0.05 -0.09 -0.04 6.85 6.80 3iecA1 CYS 166 H -0.01 0.58 0.00 -0.55 8.50 8.52 3iecA1 CYS 166 HA -0.16 0.01 0.35 -0.75 4.58 4.02 3iecA1 CYS 166 HB2 -0.03 0.09 0.19 -0.04 2.97 3.18 3iecA1 CYS 166 HB3 0.18 0.08 -0.05 -0.04 2.97 3.14 3iecA1 HIS 167 H -0.08 0.48 -0.22 -0.55 8.41 8.05 3iecA1 HIS 167 HA 0.22 0.04 0.42 -0.75 4.63 4.56 3iecA1 HIS 167 HB2 0.08 0.13 0.17 -0.04 3.26 3.60 3iecA1 HIS 167 HB3 0.19 -0.11 0.06 -0.04 3.20 3.30 3iecA1 HIS 167 HD2 0.17 0.42 0.05 -0.04 6.97 7.57 3iecA1 HIS 167 HE1 0.08 0.00 0.02 -0.04 7.75 7.81 3iecA1 GLN 168 H -0.02 0.51 -0.07 -0.55 8.47 8.34 3iecA1 GLN 168 HA -0.22 -0.04 0.51 -0.75 4.36 3.86 3iecA1 GLN 168 HB2 -0.10 0.22 0.21 -0.04 2.15 2.44 3iecA1 GLN 168 HB3 -0.06 -0.04 -0.02 -0.04 2.02 1.86 3iecA1 GLN 168 HG2 0.03 -0.09 0.07 -0.04 2.40 2.37 3iecA1 GLN 168 HG3 0.07 0.07 0.05 -0.04 2.39 2.54 3iecA1 GLN 168 HE21 0.29 0.40 0.06 -0.04 6.97 7.67 3iecA1 GLN 168 HE22 0.21 -0.12 -0.07 -0.04 7.69 7.66 3iecA1 LYS 169 H -0.28 0.49 -0.23 -0.55 8.42 7.85 3iecA1 LYS 169 HA -0.09 0.06 0.63 -0.75 4.32 4.17 3iecA1 LYS 169 HB2 -0.24 0.07 0.07 -0.04 1.87 1.73 3iecA1 LYS 169 HB3 -0.11 -0.04 0.11 -0.04 1.79 1.71 3iecA1 LYS 169 HG2 -0.86 0.11 -0.03 -0.04 1.46 0.64 3iecA1 LYS 169 HG3 -0.49 -0.02 -0.06 -0.04 1.46 0.86 3iecA1 LYS 169 HD2 -0.07 0.02 -0.04 -0.04 1.69 1.55 3iecA1 LYS 169 HD3 -0.04 -0.05 -0.04 -0.04 1.68 1.50 3iecA1 LYS 169 HE2 0.09 0.10 0.05 -0.04 2.99 3.19 3iecA1 LYS 169 HE3 0.00 -0.01 0.04 -0.04 2.99 2.98 3iecA1 PHE 170 H -0.47 0.32 -0.66 -0.55 8.34 6.98 3iecA1 PHE 170 HA -0.95 0.01 0.30 -0.75 4.62 3.22 3iecA1 PHE 170 HB2 -0.33 0.14 -0.03 -0.04 3.15 2.89 3iecA1 PHE 170 HB3 -0.80 0.07 0.32 -0.04 3.06 2.61 3iecA1 PHE 170 HD2 -0.65 -0.02 -0.10 -0.04 7.28 6.48 3iecA1 PHE 170 HE2 -0.05 -0.08 0.05 -0.04 7.38 7.25 3iecA1 PHE 170 HZ 0.06 -0.08 0.05 -0.04 7.32 7.31 3iecA1 ILE 171 H 0.09 0.64 -0.14 -0.55 8.25 8.29 3iecA1 ILE 171 HA 0.21 0.25 0.90 -0.75 4.18 4.79 3iecA1 ILE 171 HB 0.10 0.01 -0.01 -0.04 1.89 1.95 3iecA1 ILE 171 HG12 0.06 -0.05 -0.18 -0.04 1.49 1.28 3iecA1 ILE 171 HG13 0.02 0.14 -0.49 -0.04 1.21 0.84 3iecA1 ILE 171 HG23 0.21 -0.04 -0.29 -0.04 0.93 0.77 3iecA1 ILE 171 HD13 -0.02 -0.02 -0.09 -0.04 0.88 0.72 3iecA1 VAL 172 H 0.35 0.58 0.14 -0.55 8.24 8.76 3iecA1 VAL 172 HA 0.33 0.12 0.80 -0.75 4.13 4.62 3iecA1 VAL 172 HB 0.11 -0.06 -0.15 -0.04 2.12 1.97 3iecA1 VAL 172 HG13 -0.31 -0.06 -0.27 -0.04 0.97 0.29 3iecA1 VAL 172 HG23 0.14 0.03 -0.02 -0.04 0.95 1.06 3iecA1 HIS 173 H 0.28 0.07 0.05 -0.55 8.41 8.26 3iecA1 HIS 173 HA 0.05 0.16 0.20 -0.75 4.63 4.29 3iecA1 HIS 173 HB2 -0.05 0.09 -0.00 -0.04 3.26 3.26 3iecA1 HIS 173 HB3 -0.02 -0.13 0.10 -0.04 3.20 3.10 3iecA1 HIS 173 HD2 -1.21 0.02 -0.18 -0.04 6.97 5.56 3iecA1 HIS 173 HE1 -0.24 0.16 -0.22 -0.04 7.75 7.40 3iecA1 ARG 174 H 0.21 0.01 0.00 -0.55 8.46 8.12 3iecA1 ARG 174 HA 0.13 -0.01 0.23 -0.75 4.34 3.93 3iecA1 ARG 174 HB2 0.12 0.32 -0.28 -0.04 1.90 2.02 3iecA1 ARG 174 HB3 0.08 0.08 0.05 -0.04 1.80 1.98 3iecA1 ARG 174 HG2 0.09 -0.09 -0.09 -0.04 1.67 1.54 3iecA1 ARG 174 HG3 0.11 -0.05 -0.54 -0.04 1.67 1.15 3iecA1 ARG 174 HD2 0.05 0.06 0.01 -0.04 3.22 3.30 3iecA1 ARG 174 HD3 0.17 -0.10 -0.05 -0.04 3.22 3.20 3iecA1 ASP 175 H 0.63 0.11 -0.61 -0.55 8.40 7.99 3iecA1 ASP 175 HA 0.13 0.17 0.52 -0.75 4.63 4.70 3iecA1 ASP 175 HB2 0.04 0.04 -0.19 -0.04 2.71 2.55 3iecA1 ASP 175 HB3 0.00 0.08 0.06 -0.04 2.70 2.81 3iecA1 LEU 176 H 0.05 0.05 -0.12 -0.55 8.37 7.80 3iecA1 LEU 176 HA -0.39 0.09 0.47 -0.75 4.35 3.77 3iecA1 LEU 176 HB2 -0.04 -0.04 0.11 -0.04 1.64 1.62 3iecA1 LEU 176 HB3 -0.12 0.07 -0.12 -0.04 1.64 1.43 3iecA1 LEU 176 HG -0.21 0.06 -0.04 -0.04 1.64 1.41 3iecA1 LEU 176 HD13 -0.91 -0.00 -0.06 -0.04 0.93 -0.08 3iecA1 LEU 176 HD23 -0.03 -0.00 0.03 -0.04 0.89 0.85 3iecA1 LYS 177 H -0.27 0.33 0.23 -0.55 8.42 8.16 3iecA1 LYS 177 HA -1.16 0.15 0.42 -0.75 4.32 2.97 3iecA1 LYS 177 HB2 -0.94 -0.08 0.08 -0.04 1.87 0.89 3iecA1 LYS 177 HB3 -0.76 0.21 -0.28 -0.04 1.79 0.93 3iecA1 LYS 177 HG2 -0.20 0.27 -0.11 -0.04 1.46 1.38 3iecA1 LYS 177 HG3 -0.17 -0.32 -0.18 -0.04 1.46 0.75 3iecA1 LYS 177 HD2 -0.09 -0.03 -0.07 -0.04 1.69 1.46 3iecA1 LYS 177 HD3 -0.11 0.07 -0.15 -0.04 1.68 1.44 3iecA1 LYS 177 HE2 -0.11 -0.01 -0.11 -0.04 2.99 2.72 3iecA1 LYS 177 HE3 -0.08 -0.04 -0.06 -0.04 2.99 2.77 3iecA1 ALA 178 H -0.02 0.23 0.09 -0.55 8.40 8.16 3iecA1 ALA 178 HA 0.06 0.13 0.35 -0.75 4.34 4.13 3iecA1 ALA 178 HB3 0.27 0.03 -0.00 -0.04 1.41 1.67 3iecA1 GLU 179 H 0.06 0.13 -0.15 -0.55 8.60 8.09 3iecA1 GLU 179 HA 0.08 -0.04 0.46 -0.75 4.29 4.03 3iecA1 GLU 179 HB2 -0.08 0.05 -0.05 -0.04 2.09 1.97 3iecA1 GLU 179 HB3 -0.09 0.05 0.03 -0.04 1.99 1.94 3iecA1 GLU 179 HG2 -0.32 0.07 0.01 -0.04 2.34 2.05 3iecA1 GLU 179 HG3 -0.29 -0.06 0.02 -0.04 2.34 1.96 3iecA1 ASN 180 H -0.08 0.20 -0.42 -0.55 8.53 7.68 3iecA1 ASN 180 HA -0.04 0.13 0.70 -0.75 4.76 4.80 3iecA1 ASN 180 HB2 -0.14 -0.03 0.14 -0.04 2.88 2.81 3iecA1 ASN 180 HB3 -0.09 0.13 0.18 -0.04 2.79 2.97 3iecA1 ASN 180 HD21 -0.10 -0.11 -0.01 -0.04 7.03 6.76 3iecA1 ASN 180 HD22 -0.01 0.49 0.11 -0.04 7.74 8.29 3iecA1 LEU 181 H -0.02 0.36 -0.29 -0.55 8.37 7.88 3iecA1 LEU 181 HA -0.04 0.13 0.87 -0.75 4.35 4.56 3iecA1 LEU 181 HB2 0.01 -0.03 0.25 -0.04 1.64 1.82 3iecA1 LEU 181 HB3 -0.02 0.03 0.03 -0.04 1.64 1.65 3iecA1 LEU 181 HG -0.07 0.12 -0.09 -0.04 1.64 1.55 3iecA1 LEU 181 HD13 0.02 -0.02 -0.10 -0.04 0.93 0.79 3iecA1 LEU 181 HD23 -0.09 0.02 -0.05 -0.04 0.89 0.72 3iecA1 LEU 182 H -0.01 0.62 0.11 -0.55 8.37 8.55 3iecA1 LEU 182 HA 0.01 0.19 0.89 -0.75 4.35 4.69 3iecA1 LEU 182 HB2 0.01 0.02 -0.02 -0.04 1.64 1.61 3iecA1 LEU 182 HB3 0.00 0.00 0.01 -0.04 1.64 1.61 3iecA1 LEU 182 HG 0.02 0.06 -0.11 -0.04 1.64 1.57 3iecA1 LEU 182 HD13 0.03 -0.01 -0.07 -0.04 0.93 0.84 3iecA1 LEU 182 HD23 0.02 -0.03 -0.32 -0.04 0.89 0.52 3iecA1 LEU 183 H -0.01 0.59 0.10 -0.55 8.37 8.50 3iecA1 LEU 183 HA -0.04 0.35 0.76 -0.75 4.35 4.66 3iecA1 LEU 183 HB2 -0.03 0.06 -0.18 -0.04 1.64 1.45 3iecA1 LEU 183 HB3 -0.06 0.00 -0.15 -0.04 1.64 1.39 3iecA1 LEU 183 HG -0.07 -0.08 -0.58 -0.04 1.64 0.87 3iecA1 LEU 183 HD13 -0.26 0.02 -0.23 -0.04 0.93 0.42 3iecA1 LEU 183 HD23 -0.13 0.03 -0.34 -0.04 0.89 0.41 3iecA1 ASP 184 H -0.03 0.61 0.11 -0.55 8.40 8.54 3iecA1 ASP 184 HA -0.07 -0.03 0.69 -0.75 4.63 4.46 3iecA1 ASP 184 HB2 0.00 0.00 0.22 -0.04 2.71 2.89 3iecA1 ASP 184 HB3 0.01 0.14 0.01 -0.04 2.70 2.82 3iecA1 ALA 185 H -0.04 0.21 0.20 -0.55 8.40 8.23 3iecA1 ALA 185 HA -0.03 0.14 0.34 -0.75 4.34 4.04 3iecA1 ALA 185 HB3 -0.02 0.03 0.10 -0.04 1.41 1.48 3iecA1 ASP 186 H -0.02 0.01 -0.22 -0.55 8.40 7.63 3iecA1 ASP 186 HA -0.01 0.23 0.70 -0.75 4.63 4.80 3iecA1 ASP 186 HB2 -0.01 -0.04 0.02 -0.04 2.71 2.63 3iecA1 ASP 186 HB3 -0.01 0.06 0.14 -0.04 2.70 2.85 3iecA1 MET 187 H -0.02 0.41 -0.59 -0.55 8.47 7.72 3iecA1 MET 187 HA -0.05 0.08 0.13 -0.75 4.52 3.93 3iecA1 MET 187 HB2 -0.02 0.14 -0.28 -0.04 2.15 1.95 3iecA1 MET 187 HB3 -0.06 -0.03 0.10 -0.04 2.03 2.00 3iecA1 MET 187 HG2 0.00 0.05 -0.20 -0.04 2.63 2.44 3iecA1 MET 187 HG3 0.02 -0.02 -0.10 -0.04 2.56 2.42 3iecA1 MET 187 HE3 0.07 0.03 -0.03 -0.04 2.10 2.12 3iecA1 ASN 188 H -0.02 -0.10 -0.46 -0.55 8.53 7.40 3iecA1 ASN 188 HA -0.02 0.16 0.76 -0.75 4.76 4.91 3iecA1 ASN 188 HB2 -0.00 -0.13 -0.03 -0.04 2.88 2.67 3iecA1 ASN 188 HB3 -0.00 0.15 -0.02 -0.04 2.79 2.87 3iecA1 ASN 188 HD21 -0.01 0.04 -0.04 -0.04 7.03 6.98 3iecA1 ASN 188 HD22 -0.00 -0.07 -0.05 -0.04 7.74 7.57 3iecA1 ILE 189 H -0.02 0.12 0.15 -0.55 8.25 7.95 3iecA1 ILE 189 HA -0.03 0.30 0.53 -0.75 4.18 4.23 3iecA1 ILE 189 HB -0.01 -0.05 0.12 -0.04 1.89 1.91 3iecA1 ILE 189 HG12 -0.02 -0.01 0.07 -0.04 1.49 1.49 3iecA1 ILE 189 HG13 -0.00 0.08 0.10 -0.04 1.21 1.35 3iecA1 ILE 189 HG23 -0.03 -0.01 -0.24 -0.04 0.93 0.61 3iecA1 ILE 189 HD13 -0.02 0.02 -0.08 -0.04 0.88 0.75 3iecA1 LYS 190 H -0.01 0.72 0.14 -0.55 8.42 8.73 3iecA1 LYS 190 HA 0.02 0.11 0.26 -0.75 4.32 3.96 3iecA1 LYS 190 HB2 0.02 -0.10 -0.10 -0.04 1.87 1.65 3iecA1 LYS 190 HB3 0.03 -0.02 -0.24 -0.04 1.79 1.52 3iecA1 LYS 190 HG2 0.01 0.05 -0.68 -0.04 1.46 0.80 3iecA1 LYS 190 HG3 0.03 -0.12 -0.27 -0.04 1.46 1.06 3iecA1 LYS 190 HD2 0.04 -0.06 -0.28 -0.04 1.69 1.36 3iecA1 LYS 190 HD3 0.03 0.17 -0.07 -0.04 1.68 1.76 3iecA1 LYS 190 HE2 0.04 -0.03 -0.10 -0.04 2.99 2.86 3iecA1 LYS 190 HE3 0.07 -0.16 -0.09 -0.04 2.99 2.77 3iecA1 ILE 191 H 0.02 0.75 0.10 -0.55 8.25 8.57 3iecA1 ILE 191 HA -0.03 0.14 0.74 -0.75 4.18 4.27 3iecA1 ILE 191 HB 0.08 -0.02 0.17 -0.04 1.89 2.07 3iecA1 ILE 191 HG12 -0.08 -0.07 0.04 -0.04 1.49 1.34 3iecA1 ILE 191 HG13 -0.06 0.28 0.13 -0.04 1.21 1.52 3iecA1 ILE 191 HG23 -0.23 0.01 -0.06 -0.04 0.93 0.61 3iecA1 ILE 191 HD13 -0.16 -0.03 0.01 -0.04 0.88 0.67 3iecA1 ALA 192 H -0.01 0.63 0.39 -0.55 8.40 8.86 3iecA1 ALA 192 HA 0.20 0.13 0.79 -0.75 4.34 4.70 3iecA1 ALA 192 HB3 0.04 -0.01 0.01 -0.04 1.41 1.41 3iecA1 ASP 193 H 0.11 0.13 0.11 -0.55 8.40 8.20 3iecA1 ASP 193 HA 0.01 -0.01 0.36 -0.75 4.63 4.24 3iecA1 ASP 193 HB2 -0.04 0.01 -0.06 -0.04 2.71 2.58 3iecA1 ASP 193 HB3 -0.05 0.16 -0.01 -0.04 2.70 2.76 3iecA1 PHE 194 H 0.26 0.14 0.04 -0.55 8.34 8.23 3iecA1 PHE 194 HA -0.35 0.20 0.62 -0.75 4.62 4.33 3iecA1 PHE 194 HB2 -0.07 0.03 0.07 -0.04 3.15 3.15 3iecA1 PHE 194 HB3 -0.08 0.05 0.14 -0.04 3.06 3.12 3iecA1 PHE 194 HD2 -0.02 -0.08 -0.17 -0.04 7.28 6.97 3iecA1 PHE 194 HE2 0.08 0.05 -0.22 -0.04 7.38 7.25 3iecA1 PHE 194 HZ 0.09 -0.01 -0.16 -0.04 7.32 7.20 3iecA1 GLY 195 H -0.11 0.09 -0.55 -0.55 8.43 7.31 3iecA1 GLY 195 HA2 0.00 0.08 0.22 -0.51 4.01 3.80 3iecA1 GLY 195 HA3 -0.10 -0.00 0.21 -0.51 4.01 3.61 3iecA1 PHE 196 H -0.06 0.11 -0.27 -0.55 8.34 7.56 3iecA1 PHE 196 HA -0.03 0.20 0.96 -0.75 4.62 5.00 3iecA1 PHE 196 HB2 -0.08 -0.02 -0.16 -0.04 3.15 2.85 3iecA1 PHE 196 HB3 -0.03 0.01 -0.03 -0.04 3.06 2.97 3iecA1 PHE 196 HD2 -0.03 0.18 -0.21 -0.04 7.28 7.19 3iecA1 PHE 196 HE2 -0.02 0.04 -0.06 -0.04 7.38 7.29 3iecA1 PHE 196 HZ -0.02 -0.01 -0.02 -0.04 7.32 7.23 3iecA1 SER 197 H 0.03 0.22 -0.25 -0.55 8.46 7.91 3iecA1 SER 197 HA 0.06 0.16 0.40 -0.75 4.49 4.36 3iecA1 SER 197 HB2 0.15 0.00 0.03 -0.04 3.95 4.08 3iecA1 SER 197 HB3 0.17 0.04 0.02 -0.04 3.93 4.13 3iecA1 ASN 198 H 0.12 0.39 0.28 -0.55 8.53 8.77 3iecA1 ASN 198 HA 0.06 0.07 0.36 -0.75 4.76 4.51 3iecA1 ASN 198 HB2 0.04 0.05 -0.12 -0.04 2.88 2.81 3iecA1 ASN 198 HB3 0.06 -0.00 0.02 -0.04 2.79 2.82 3iecA1 ASN 198 HD21 -0.01 -0.07 0.05 -0.04 7.03 6.95 3iecA1 ASN 198 HD22 -0.02 -0.07 0.04 -0.04 7.74 7.65 3iecA1 GLU 199 H 0.04 0.07 0.16 -0.55 8.60 8.32 3iecA1 GLU 199 HA 0.06 0.38 0.90 -0.75 4.29 4.87 3iecA1 GLU 199 HB2 -0.01 -0.11 0.13 -0.04 2.09 2.06 3iecA1 GLU 199 HB3 -0.06 0.06 0.12 -0.04 1.99 2.07 3iecA1 GLU 199 HG2 -0.03 0.06 0.05 -0.04 2.34 2.38 3iecA1 GLU 199 HG3 0.01 0.03 0.02 -0.04 2.34 2.36 3iecA1 PHE 200 H -0.20 0.70 0.36 -0.55 8.34 8.65 3iecA1 PHE 200 HA -0.08 0.10 0.50 -0.75 4.62 4.39 3iecA1 PHE 200 HB2 -0.11 0.05 0.16 -0.04 3.15 3.21 3iecA1 PHE 200 HB3 -0.05 0.01 -0.08 -0.04 3.06 2.89 3iecA1 PHE 200 HD2 -0.20 0.02 -0.39 -0.04 7.28 6.67 3iecA1 PHE 200 HE2 -0.62 0.02 -0.28 -0.04 7.38 6.46 3iecA1 PHE 200 HZ -0.18 0.08 0.02 -0.04 7.32 7.20 3iecA1 THR 201 H 0.05 0.27 0.18 -0.55 8.28 8.23 3iecA1 THR 201 HA -0.31 0.20 0.61 -0.75 4.39 4.14 3iecA1 THR 201 HB -0.11 -0.09 0.13 -0.04 4.32 4.21 3iecA1 THR 201 HG23 -0.18 0.03 -0.14 -0.04 1.22 0.90 3iecA1 PHE 202 H 0.03 0.17 0.15 -0.55 8.34 8.13 3iecA1 PHE 202 HA 0.17 0.14 0.59 -0.75 4.62 4.76 3iecA1 PHE 202 HB2 0.10 -0.00 0.14 -0.04 3.15 3.35 3iecA1 PHE 202 HB3 0.09 0.02 0.07 -0.04 3.06 3.21 3iecA1 PHE 202 HD2 0.18 -0.00 0.05 -0.04 7.28 7.47 3iecA1 PHE 202 HE2 0.22 0.01 0.01 -0.04 7.38 7.57 3iecA1 PHE 202 HZ 0.24 0.02 0.00 -0.04 7.32 7.54 3iecA1 GLY 203 H 0.11 0.05 -0.05 -0.55 8.43 7.99 3iecA1 GLY 203 HA2 0.08 0.10 0.49 -0.51 4.01 4.17 3iecA1 GLY 203 HA3 0.05 0.01 0.33 -0.51 4.01 3.88 3iecA1 ASN 204 H 0.07 0.35 -0.95 -0.55 8.53 7.46 3iecA1 ASN 204 HA -0.01 0.05 0.72 -0.75 4.76 4.77 3iecA1 ASN 204 HB2 -0.01 -0.15 -0.08 -0.04 2.88 2.60 3iecA1 ASN 204 HB3 -0.04 0.10 -0.04 -0.04 2.79 2.77 3iecA1 ASN 204 HD21 -0.03 -0.00 -0.08 -0.04 7.03 6.88 3iecA1 ASN 204 HD22 -0.03 -0.09 -0.14 -0.04 7.74 7.43 3iecA1 LYS 205 H -0.02 0.08 0.06 -0.55 8.42 7.98 3iecA1 LYS 205 HA -0.11 0.16 0.72 -0.75 4.32 4.33 3iecA1 LYS 205 HB2 -0.04 -0.03 0.03 -0.04 1.87 1.79 3iecA1 LYS 205 HB3 -0.10 -0.01 -0.10 -0.04 1.79 1.53 3iecA1 LYS 205 HG2 -0.00 -0.09 -0.41 -0.04 1.46 0.91 3iecA1 LYS 205 HG3 0.00 -0.02 -0.13 -0.04 1.46 1.27 3iecA1 LYS 205 HD2 0.01 -0.02 -0.06 -0.04 1.69 1.58 3iecA1 LYS 205 HD3 0.02 0.07 -0.16 -0.04 1.68 1.56 3iecA1 LYS 205 HE2 0.04 -0.01 -0.06 -0.04 2.99 2.91 3iecA1 LYS 205 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.92 3iecA1 LEU 206 H -0.53 0.62 0.41 -0.55 8.37 8.32 3iecA1 LEU 206 HA -0.28 0.16 0.70 -0.75 4.35 4.17 3iecA1 LEU 206 HB2 -0.95 0.04 0.15 -0.04 1.64 0.85 3iecA1 LEU 206 HB3 -0.68 -0.05 0.04 -0.04 1.64 0.91 3iecA1 LEU 206 HG -0.16 -0.01 0.09 -0.04 1.64 1.52 3iecA1 LEU 206 HD13 -0.09 0.06 -0.03 -0.04 0.93 0.83 3iecA1 LEU 206 HD23 -0.04 -0.00 0.02 -0.04 0.89 0.83 3iecA1 ASP 207 H -0.33 0.05 0.21 -0.55 8.40 7.78 3iecA1 ASP 207 HA -0.32 0.20 0.48 -0.75 4.63 4.24 3iecA1 ASP 207 HB2 -0.18 0.01 -0.01 -0.04 2.71 2.49 3iecA1 ASP 207 HB3 -0.20 0.01 -0.03 -0.04 2.70 2.44 3iecA1 THR 208 H -0.32 0.03 0.13 -0.55 8.28 7.57 3iecA1 THR 208 HA -0.52 0.18 0.72 -0.75 4.39 4.01 3iecA1 THR 208 HB -0.20 0.02 0.01 -0.04 4.32 4.11 3iecA1 THR 208 HG23 -0.16 -0.01 -0.06 -0.04 1.22 0.94 3iecA1 PHE 209 H -0.17 0.14 0.06 -0.55 8.34 7.81 3iecA1 PHE 209 HA -0.09 0.14 0.28 -0.75 4.62 4.20 3iecA1 PHE 209 HB2 -0.09 -0.08 0.15 -0.04 3.15 3.08 3iecA1 PHE 209 HB3 -0.14 0.25 0.14 -0.04 3.06 3.26 3iecA1 PHE 209 HD2 -0.01 -0.08 -0.11 -0.04 7.28 7.04 3iecA1 PHE 209 HE2 0.09 0.01 -0.35 -0.04 7.38 7.09 3iecA1 PHE 209 HZ 0.02 0.03 -0.26 -0.04 7.32 7.06 3iecA1 CYS 210 H -0.19 0.30 -0.14 -0.55 8.50 7.92 3iecA1 CYS 210 HA -0.27 0.10 0.63 -0.75 4.58 4.29 3iecA1 CYS 210 HB2 -1.80 0.01 0.01 -0.04 2.97 1.15 3iecA1 CYS 210 HB3 -0.63 -0.07 -0.04 -0.04 2.97 2.19 3iecA1 GLY 211 H -0.03 0.29 0.22 -0.55 8.43 8.36 3iecA1 GLY 211 HA2 0.25 0.21 0.26 -0.51 4.01 4.22 3iecA1 GLY 211 HA3 0.02 0.06 0.48 -0.51 4.01 4.06 3iecA1 SER 212 H 0.14 0.24 0.07 -0.55 8.46 8.35 3iecA1 SER 212 HA 0.12 0.22 0.82 -0.75 4.49 4.89 3iecA1 SER 212 HB2 0.21 -0.05 0.05 -0.04 3.95 4.12 3iecA1 SER 212 HB3 0.16 0.01 0.03 -0.04 3.93 4.08 3iecA1 PRO 213 HA 0.17 0.09 0.14 -0.51 4.44 4.33 3iecA1 PRO 213 HB2 0.19 0.03 0.07 -0.04 2.28 2.54 3iecA1 PRO 213 HB3 0.34 0.02 0.01 -0.04 2.02 2.35 3iecA1 PRO 213 HG2 0.12 0.00 0.07 -0.04 2.03 2.17 3iecA1 PRO 213 HG3 0.10 0.07 0.04 -0.04 2.03 2.20 3iecA1 PRO 213 HD2 0.12 0.08 0.16 -0.04 3.68 4.01 3iecA1 PRO 213 HD3 0.07 0.22 0.15 -0.04 3.65 4.06 3iecA1 PRO 214 HA 0.16 0.16 0.36 -0.51 4.44 4.61 3iecA1 PRO 214 HB2 -0.20 -0.00 0.03 -0.04 2.28 2.07 3iecA1 PRO 214 HB3 0.04 0.14 0.16 -0.04 2.02 2.32 3iecA1 PRO 214 HG2 0.21 -0.01 -0.01 -0.04 2.03 2.18 3iecA1 PRO 214 HG3 0.13 0.01 0.04 -0.04 2.03 2.17 3iecA1 PRO 214 HD2 0.26 0.01 -0.38 -0.04 3.68 3.53 3iecA1 PRO 214 HD3 0.17 0.07 0.07 -0.04 3.65 3.92 3iecA1 TYR 215 H 0.36 0.32 -0.30 -0.55 8.29 8.13 3iecA1 TYR 215 HA 0.25 0.14 0.72 -0.75 4.56 4.91 3iecA1 TYR 215 HB2 0.12 0.01 0.07 -0.04 3.06 3.22 3iecA1 TYR 215 HB3 0.13 0.01 0.17 -0.04 2.98 3.25 3iecA1 TYR 215 HD2 0.08 0.07 -0.00 -0.04 7.15 7.25 3iecA1 TYR 215 HE2 0.08 -0.00 -0.07 -0.04 6.85 6.81 3iecA1 ALA 216 H 0.29 0.39 -0.24 -0.55 8.40 8.30 3iecA1 ALA 216 HA 0.08 -0.01 0.28 -0.75 4.34 3.93 3iecA1 ALA 216 HB3 -0.18 -0.00 -0.17 -0.04 1.41 1.01 3iecA1 ALA 217 H -0.14 0.08 0.19 -0.55 8.40 7.98 3iecA1 ALA 217 HA -1.83 0.20 0.45 -0.75 4.34 2.41 3iecA1 ALA 217 HB3 -0.28 0.01 0.17 -0.04 1.41 1.27 3iecA1 PRO 218 HA -0.08 0.06 0.29 -0.51 4.44 4.20 3iecA1 PRO 218 HB2 -0.26 0.00 -0.06 -0.04 2.28 1.91 3iecA1 PRO 218 HB3 -0.41 0.11 -0.08 -0.04 2.02 1.60 3iecA1 PRO 218 HG2 -0.45 0.07 0.11 -0.04 2.03 1.73 3iecA1 PRO 218 HG3 -0.72 0.14 0.04 -0.04 2.03 1.45 3iecA1 PRO 218 HD2 -1.30 0.08 0.22 -0.04 3.68 2.64 3iecA1 PRO 218 HD3 -2.50 0.24 0.16 -0.04 3.65 1.51 3iecA1 GLU 219 H -0.28 0.16 -0.23 -0.55 8.60 7.70 3iecA1 GLU 219 HA -0.11 0.03 0.47 -0.75 4.29 3.93 3iecA1 GLU 219 HB2 -0.00 0.09 0.02 -0.04 2.09 2.15 3iecA1 GLU 219 HB3 -0.07 0.02 0.09 -0.04 1.99 1.98 3iecA1 GLU 219 HG2 -0.21 0.02 -0.16 -0.04 2.34 1.96 3iecA1 GLU 219 HG3 -0.01 -0.02 -0.07 -0.04 2.34 2.20 3iecA1 LEU 220 H -0.23 0.35 -0.39 -0.55 8.37 7.55 3iecA1 LEU 220 HA -0.05 0.10 0.35 -0.75 4.35 3.99 3iecA1 LEU 220 HB2 -0.33 0.10 -0.06 -0.04 1.64 1.32 3iecA1 LEU 220 HB3 -0.20 0.02 -0.15 -0.04 1.64 1.26 3iecA1 LEU 220 HG -0.37 -0.11 -0.02 -0.04 1.64 1.09 3iecA1 LEU 220 HD13 -0.22 -0.01 -0.05 -0.04 0.93 0.61 3iecA1 LEU 220 HD23 -0.68 -0.01 -0.12 -0.04 0.89 0.04 3iecA1 PHE 221 H -0.03 0.17 -0.20 -0.55 8.34 7.73 3iecA1 PHE 221 HA -0.14 0.01 0.42 -0.75 4.62 4.16 3iecA1 PHE 221 HB2 -0.19 0.11 0.04 -0.04 3.15 3.07 3iecA1 PHE 221 HB3 -0.13 -0.08 -0.02 -0.04 3.06 2.78 3iecA1 PHE 221 HD2 -0.16 0.00 -0.11 -0.04 7.28 6.97 3iecA1 PHE 221 HE2 -0.08 0.10 -0.07 -0.04 7.38 7.28 3iecA1 PHE 221 HZ -0.01 -0.04 -0.03 -0.04 7.32 7.19 3iecA1 GLN 222 H -0.10 0.23 -0.48 -0.55 8.47 7.57 3iecA1 GLN 222 HA -0.12 0.04 0.60 -0.75 4.36 4.13 3iecA1 GLN 222 HB2 -0.11 0.08 0.14 -0.04 2.15 2.21 3iecA1 GLN 222 HB3 -0.10 -0.18 0.16 -0.04 2.02 1.86 3iecA1 GLN 222 HG2 -0.08 -0.05 -0.01 -0.04 2.40 2.22 3iecA1 GLN 222 HG3 -0.07 0.09 -0.06 -0.04 2.39 2.31 3iecA1 GLN 222 HE21 -0.07 -0.01 -0.04 -0.04 6.97 6.81 3iecA1 GLN 222 HE22 -0.07 -0.02 -0.03 -0.04 7.69 7.52 3iecA1 GLY 223 H -0.16 0.04 0.08 -0.55 8.43 7.84 3iecA1 GLY 223 HA2 -0.70 0.25 0.67 -0.51 4.01 3.72 3iecA1 GLY 223 HA3 -0.21 -0.09 0.36 -0.51 4.01 3.57 3iecA1 LYS 224 H -0.23 0.51 -0.49 -0.55 8.42 7.66 3iecA1 LYS 224 HA 0.07 -0.00 -0.10 -0.75 4.32 3.53 3iecA1 LYS 224 HB2 0.00 0.04 0.09 -0.04 1.87 1.97 3iecA1 LYS 224 HB3 0.06 0.08 -0.05 -0.04 1.79 1.83 3iecA1 LYS 224 HG2 -0.00 0.01 -0.08 -0.04 1.46 1.35 3iecA1 LYS 224 HG3 -0.06 -0.18 -0.06 -0.04 1.46 1.12 3iecA1 LYS 224 HD2 -0.04 0.01 0.01 -0.04 1.69 1.63 3iecA1 LYS 224 HD3 -0.01 0.02 -0.00 -0.04 1.68 1.64 3iecA1 LYS 224 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.92 3iecA1 LYS 224 HE3 -0.04 -0.04 -0.00 -0.04 2.99 2.87 3iecA1 LYS 225 H 0.17 0.10 0.20 -0.55 8.42 8.34 3iecA1 LYS 225 HA 0.10 0.28 0.56 -0.75 4.32 4.50 3iecA1 LYS 225 HB2 0.05 -0.08 0.12 -0.04 1.87 1.92 3iecA1 LYS 225 HB3 -0.01 -0.07 -0.05 -0.04 1.79 1.62 3iecA1 LYS 225 HG2 -0.04 0.10 -0.05 -0.04 1.46 1.43 3iecA1 LYS 225 HG3 0.08 0.03 0.09 -0.04 1.46 1.62 3iecA1 LYS 225 HD2 0.01 -0.04 0.01 -0.04 1.69 1.63 3iecA1 LYS 225 HD3 -0.02 -0.02 -0.05 -0.04 1.68 1.54 3iecA1 LYS 225 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 3iecA1 LYS 225 HE3 -0.02 0.03 -0.03 -0.04 2.99 2.92 3iecA1 TYR 226 H -0.35 0.34 0.31 -0.55 8.29 8.04 3iecA1 TYR 226 HA 0.02 0.16 0.97 -0.75 4.56 4.95 3iecA1 TYR 226 HB2 0.00 -0.05 -0.05 -0.04 3.06 2.93 3iecA1 TYR 226 HB3 0.05 0.27 -0.26 -0.04 2.98 2.99 3iecA1 TYR 226 HD2 0.07 0.17 -0.48 -0.04 7.15 6.87 3iecA1 TYR 226 HE2 -0.15 0.00 -0.25 -0.04 6.85 6.40 3iecA1 ASP 227 H 0.14 0.19 0.16 -0.55 8.40 8.35 3iecA1 ASP 227 HA -0.01 0.16 0.78 -0.75 4.63 4.80 3iecA1 ASP 227 HB2 0.07 -0.01 0.18 -0.04 2.71 2.92 3iecA1 ASP 227 HB3 0.06 -0.01 0.06 -0.04 2.70 2.76 3iecA1 GLY 228 H -0.17 0.26 0.19 -0.55 8.43 8.16 3iecA1 GLY 228 HA2 0.25 0.07 0.22 -0.51 4.01 4.04 3iecA1 GLY 228 HA3 -0.23 0.13 0.30 -0.51 4.01 3.70 3iecA1 PRO 229 HA -0.61 0.05 0.43 -0.51 4.44 3.80 3iecA1 PRO 229 HB2 -0.14 0.05 0.02 -0.04 2.28 2.17 3iecA1 PRO 229 HB3 -0.54 0.05 0.08 -0.04 2.02 1.56 3iecA1 PRO 229 HG2 -0.24 0.08 0.03 -0.04 2.03 1.85 3iecA1 PRO 229 HG3 -1.25 0.11 0.02 -0.04 2.03 0.88 3iecA1 PRO 229 HD2 -0.28 0.06 -0.06 -0.04 3.68 3.35 3iecA1 PRO 229 HD3 -1.12 0.12 0.12 -0.04 3.65 2.74 3iecA1 GLU 230 H -0.03 0.23 -0.38 -0.55 8.60 7.87 3iecA1 GLU 230 HA 0.10 0.08 0.33 -0.75 4.29 4.05 3iecA1 GLU 230 HB2 0.06 0.16 0.11 -0.04 2.09 2.38 3iecA1 GLU 230 HB3 0.09 0.03 0.07 -0.04 1.99 2.13 3iecA1 GLU 230 HG2 0.07 0.22 0.02 -0.04 2.34 2.61 3iecA1 GLU 230 HG3 0.07 0.03 0.03 -0.04 2.34 2.44 3iecA1 VAL 231 H 0.04 0.38 -0.24 -0.55 8.24 7.87 3iecA1 VAL 231 HA 0.04 0.03 0.62 -0.75 4.13 4.07 3iecA1 VAL 231 HB -0.03 0.17 0.18 -0.04 2.12 2.39 3iecA1 VAL 231 HG13 -0.02 -0.01 -0.04 -0.04 0.97 0.85 3iecA1 VAL 231 HG23 -0.41 -0.01 0.03 -0.04 0.95 0.51 3iecA1 ASP 232 H 0.11 0.34 -0.07 -0.55 8.40 8.22 3iecA1 ASP 232 HA 0.15 -0.01 0.48 -0.75 4.63 4.50 3iecA1 ASP 232 HB2 0.32 0.23 0.22 -0.04 2.71 3.43 3iecA1 ASP 232 HB3 0.22 0.00 0.02 -0.04 2.70 2.90 3iecA1 VAL 233 H 0.21 0.39 -0.10 -0.55 8.24 8.20 3iecA1 VAL 233 HA 0.34 -0.03 0.49 -0.75 4.13 4.18 3iecA1 VAL 233 HB 0.22 0.15 0.19 -0.04 2.12 2.64 3iecA1 VAL 233 HG13 0.28 0.06 -0.05 -0.04 0.97 1.22 3iecA1 VAL 233 HG23 0.20 0.03 -0.01 -0.04 0.95 1.13 3iecA1 TRP 234 H 0.38 0.44 -0.07 -0.55 7.97 8.18 3iecA1 TRP 234 HA 0.14 0.10 0.44 -0.75 4.62 4.55 3iecA1 TRP 234 HB2 0.06 0.08 0.18 -0.04 3.23 3.52 3iecA1 TRP 234 HB3 0.05 0.06 0.22 -0.04 3.23 3.51 3iecA1 TRP 234 HD1 0.07 0.24 -0.48 -0.04 7.22 7.01 3iecA1 TRP 234 HE1 0.00 0.07 -0.36 -0.04 10.20 9.87 3iecA1 TRP 234 HE3 0.05 0.14 0.03 -0.04 7.59 7.77 3iecA1 TRP 234 HZ2 -0.73 0.01 -0.06 -0.04 7.44 6.62 3iecA1 TRP 234 HZ3 0.03 -0.05 -0.60 -0.04 7.13 6.47 3iecA1 TRP 234 HH2 -0.11 0.07 -0.08 -0.04 7.19 7.04 3iecA1 SER 235 H 0.33 0.39 -0.10 -0.55 8.46 8.54 3iecA1 SER 235 HA 0.30 0.13 0.46 -0.75 4.49 4.61 3iecA1 SER 235 HB2 0.14 -0.01 0.17 -0.04 3.95 4.22 3iecA1 SER 235 HB3 0.15 -0.02 0.06 -0.04 3.93 4.07 3iecA1 LEU 236 H 0.07 0.53 -0.31 -0.55 8.37 8.12 3iecA1 LEU 236 HA -0.01 -0.06 0.48 -0.75 4.35 4.02 3iecA1 LEU 236 HB2 0.07 0.23 0.20 -0.04 1.64 2.10 3iecA1 LEU 236 HB3 -0.33 -0.03 -0.07 -0.04 1.64 1.17 3iecA1 LEU 236 HG -0.10 -0.04 -0.05 -0.04 1.64 1.41 3iecA1 LEU 236 HD13 -0.06 -0.02 -0.07 -0.04 0.93 0.74 3iecA1 LEU 236 HD23 0.09 0.02 -0.12 -0.04 0.89 0.84 3iecA1 GLY 237 H -0.35 0.52 -0.13 -0.55 8.43 7.92 3iecA1 GLY 237 HA2 -0.78 -0.04 0.51 -0.51 4.01 3.18 3iecA1 GLY 237 HA3 -0.42 0.11 0.30 -0.51 4.01 3.49 3iecA1 VAL 238 H -0.28 0.50 -0.14 -0.55 8.24 7.78 3iecA1 VAL 238 HA -0.31 0.02 0.48 -0.75 4.13 3.57 3iecA1 VAL 238 HB 0.06 0.09 0.17 -0.04 2.12 2.41 3iecA1 VAL 238 HG13 -0.43 -0.02 -0.09 -0.04 0.97 0.38 3iecA1 VAL 238 HG23 -0.16 0.07 0.03 -0.04 0.95 0.86 3iecA1 ILE 239 H 0.05 0.63 -0.10 -0.55 8.25 8.28 3iecA1 ILE 239 HA 0.17 -0.07 0.41 -0.75 4.18 3.95 3iecA1 ILE 239 HB 0.10 0.18 0.13 -0.04 1.89 2.26 3iecA1 ILE 239 HG12 0.13 -0.17 -0.15 -0.04 1.49 1.25 3iecA1 ILE 239 HG13 0.25 0.18 -0.03 -0.04 1.21 1.57 3iecA1 ILE 239 HG23 0.14 -0.03 -0.20 -0.04 0.93 0.80 3iecA1 ILE 239 HD13 -0.03 -0.04 -0.29 -0.04 0.88 0.48 3iecA1 LEU 240 H -0.29 0.62 -0.18 -0.55 8.37 7.98 3iecA1 LEU 240 HA -0.60 -0.03 0.37 -0.75 4.35 3.34 3iecA1 LEU 240 HB2 -0.83 0.17 0.16 -0.04 1.64 1.10 3iecA1 LEU 240 HB3 -0.51 0.07 0.08 -0.04 1.64 1.23 3iecA1 LEU 240 HG -1.86 0.00 -0.02 -0.04 1.64 -0.28 3iecA1 LEU 240 HD13 -0.56 -0.01 -0.08 -0.04 0.93 0.24 3iecA1 LEU 240 HD23 -0.99 -0.03 -0.05 -0.04 0.89 -0.22 3iecA1 TYR 241 H -0.18 0.63 -0.08 -0.55 8.29 8.11 3iecA1 TYR 241 HA -0.24 -0.06 0.48 -0.75 4.56 3.99 3iecA1 TYR 241 HB2 -0.37 0.05 0.15 -0.04 3.06 2.86 3iecA1 TYR 241 HB3 -0.29 0.16 0.19 -0.04 2.98 3.01 3iecA1 TYR 241 HD2 -0.21 0.11 -0.17 -0.04 7.15 6.84 3iecA1 TYR 241 HE2 -0.04 0.03 -0.24 -0.04 6.85 6.56 3iecA1 THR 242 H 0.02 0.49 -0.18 -0.55 8.28 8.06 3iecA1 THR 242 HA 0.09 0.21 0.50 -0.75 4.39 4.43 3iecA1 THR 242 HB 0.07 -0.07 -0.09 -0.04 4.32 4.19 3iecA1 THR 242 HG23 -0.00 0.14 0.02 -0.04 1.22 1.34 3iecA1 LEU 243 H -0.03 0.63 -0.06 -0.55 8.37 8.37 3iecA1 LEU 243 HA 0.09 0.03 0.48 -0.75 4.35 4.19 3iecA1 LEU 243 HB2 -0.04 0.10 0.12 -0.04 1.64 1.78 3iecA1 LEU 243 HB3 0.08 -0.10 0.02 -0.04 1.64 1.61 3iecA1 LEU 243 HG 0.04 0.25 -0.02 -0.04 1.64 1.87 3iecA1 LEU 243 HD13 0.12 -0.02 -0.06 -0.04 0.93 0.93 3iecA1 LEU 243 HD23 0.09 -0.03 -0.06 -0.04 0.89 0.84 3iecA1 VAL 244 H -0.09 0.42 -0.15 -0.55 8.24 7.87 3iecA1 VAL 244 HA 0.10 0.26 0.65 -0.75 4.13 4.39 3iecA1 VAL 244 HB -0.00 -0.11 0.09 -0.04 2.12 2.06 3iecA1 VAL 244 HG13 -0.10 0.01 -0.02 -0.04 0.97 0.83 3iecA1 VAL 244 HG23 -0.27 0.04 0.01 -0.04 0.95 0.70 3iecA1 SER 245 H -0.12 0.41 0.01 -0.55 8.46 8.22 3iecA1 SER 245 HA -0.14 0.14 0.90 -0.75 4.49 4.64 3iecA1 SER 245 HB2 -0.11 -0.07 0.05 -0.04 3.95 3.78 3iecA1 SER 245 HB3 -0.40 -0.05 0.05 -0.04 3.93 3.48 3iecA1 GLY 246 H 0.07 0.40 0.03 -0.55 8.43 8.38 3iecA1 GLY 246 HA2 0.11 0.03 0.44 -0.51 4.01 4.08 3iecA1 GLY 246 HA3 0.21 0.35 0.75 -0.51 4.01 4.81 3iecA1 SER 247 H 0.06 0.14 -0.12 -0.55 8.46 8.00 3iecA1 SER 247 HA 0.05 0.12 0.73 -0.75 4.49 4.63 3iecA1 SER 247 HB2 0.10 -0.02 -0.17 -0.04 3.95 3.81 3iecA1 SER 247 HB3 0.08 0.01 -0.07 -0.04 3.93 3.91 3iecA1 LEU 248 H 0.02 0.12 0.07 -0.55 8.37 8.04 3iecA1 LEU 248 HA -0.09 0.20 0.67 -0.75 4.35 4.38 3iecA1 LEU 248 HB2 -0.03 -0.05 -0.01 -0.04 1.64 1.51 3iecA1 LEU 248 HB3 -0.12 0.08 -0.08 -0.04 1.64 1.47 3iecA1 LEU 248 HG 0.01 -0.03 -0.12 -0.04 1.64 1.46 3iecA1 LEU 248 HD13 0.06 -0.01 -0.02 -0.04 0.93 0.93 3iecA1 LEU 248 HD23 -0.22 0.01 -0.06 -0.04 0.89 0.58 3iecA1 PRO 249 HA -0.80 0.07 0.42 -0.51 4.44 3.62 3iecA1 PRO 249 HB2 -1.72 0.06 -0.05 -0.04 2.28 0.52 3iecA1 PRO 249 HB3 -2.25 0.02 0.05 -0.04 2.02 -0.20 3iecA1 PRO 249 HG2 -0.69 0.09 0.10 -0.04 2.03 1.49 3iecA1 PRO 249 HG3 -0.78 0.04 0.08 -0.04 2.03 1.33 3iecA1 PRO 249 HD2 -0.35 0.07 0.22 -0.04 3.68 3.58 3iecA1 PRO 249 HD3 -0.43 0.19 0.19 -0.04 3.65 3.55 3iecA1 PHE 250 H -0.24 0.17 -0.13 -0.55 8.34 7.59 3iecA1 PHE 250 HA -0.06 0.19 0.92 -0.75 4.62 4.92 3iecA1 PHE 250 HB2 -0.02 0.05 0.13 -0.04 3.15 3.27 3iecA1 PHE 250 HB3 -0.02 -0.00 -0.05 -0.04 3.06 2.95 3iecA1 PHE 250 HD2 -0.01 0.07 -0.11 -0.04 7.28 7.19 3iecA1 PHE 250 HE2 -0.13 0.02 -0.29 -0.04 7.38 6.94 3iecA1 PHE 250 HZ -0.10 0.05 -0.21 -0.04 7.32 7.02 3iecA1 ASP 251 H 0.06 0.31 0.09 -0.55 8.40 8.32 3iecA1 ASP 251 HA 0.06 0.05 0.24 -0.75 4.63 4.22 3iecA1 ASP 251 HB2 0.02 0.06 -0.23 -0.04 2.71 2.52 3iecA1 ASP 251 HB3 0.03 0.01 0.01 -0.04 2.70 2.70 3iecA1 GLY 252 H 0.04 0.36 0.16 -0.55 8.43 8.44 3iecA1 GLY 252 HA2 0.02 0.10 0.32 -0.51 4.01 3.94 3iecA1 GLY 252 HA3 0.02 -0.00 0.41 -0.51 4.01 3.92 3iecA1 GLN 253 H 0.01 0.15 0.16 -0.55 8.47 8.25 3iecA1 GLN 253 HA 0.02 0.11 0.34 -0.75 4.36 4.08 3iecA1 GLN 253 HB2 0.01 -0.07 0.09 -0.04 2.15 2.13 3iecA1 GLN 253 HB3 0.01 0.04 0.05 -0.04 2.02 2.09 3iecA1 GLN 253 HG2 0.01 0.05 0.07 -0.04 2.40 2.49 3iecA1 GLN 253 HG3 0.01 -0.04 0.12 -0.04 2.39 2.45 3iecA1 GLN 253 HE21 0.01 0.02 0.02 -0.04 6.97 6.97 3iecA1 GLN 253 HE22 0.01 0.00 0.04 -0.04 7.69 7.70 3iecA1 ASN 254 H 0.02 0.03 -0.16 -0.55 8.53 7.88 3iecA1 ASN 254 HA 0.03 0.28 0.72 -0.75 4.76 5.03 3iecA1 ASN 254 HB2 0.02 -0.05 0.15 -0.04 2.88 2.95 3iecA1 ASN 254 HB3 0.02 0.18 -0.09 -0.04 2.79 2.85 3iecA1 ASN 254 HD21 0.00 0.05 -0.02 -0.04 7.03 7.02 3iecA1 ASN 254 HD22 0.01 0.12 -0.05 -0.04 7.74 7.77 3iecA1 LEU 255 H 0.03 0.24 0.14 -0.55 8.37 8.24 3iecA1 LEU 255 HA 0.05 0.11 0.38 -0.75 4.35 4.13 3iecA1 LEU 255 HB2 0.05 0.02 0.11 -0.04 1.64 1.77 3iecA1 LEU 255 HB3 0.09 0.08 0.06 -0.04 1.64 1.82 3iecA1 LEU 255 HG 0.10 0.04 0.03 -0.04 1.64 1.76 3iecA1 LEU 255 HD13 0.05 0.00 -0.05 -0.04 0.93 0.90 3iecA1 LEU 255 HD23 0.06 0.03 0.03 -0.04 0.89 0.97 3iecA1 LYS 256 H 0.01 0.05 -0.20 -0.55 8.42 7.72 3iecA1 LYS 256 HA -0.02 0.18 0.51 -0.75 4.32 4.23 3iecA1 LYS 256 HB2 -0.02 0.08 0.05 -0.04 1.87 1.95 3iecA1 LYS 256 HB3 -0.00 0.03 0.06 -0.04 1.79 1.84 3iecA1 LYS 256 HG2 0.00 -0.11 0.01 -0.04 1.46 1.32 3iecA1 LYS 256 HG3 -0.01 0.03 -0.11 -0.04 1.46 1.33 3iecA1 LYS 256 HD2 -0.01 0.05 -0.02 -0.04 1.69 1.67 3iecA1 LYS 256 HD3 0.00 0.02 -0.00 -0.04 1.68 1.65 3iecA1 LYS 256 HE2 -0.00 0.04 -0.02 -0.04 2.99 2.97 3iecA1 LYS 256 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.90 3iecA1 GLU 257 H -0.01 -0.01 -0.27 -0.55 8.60 7.77 3iecA1 GLU 257 HA -0.02 0.11 0.47 -0.75 4.29 4.09 3iecA1 GLU 257 HB2 0.01 -0.01 0.09 -0.04 2.09 2.13 3iecA1 GLU 257 HB3 0.00 0.12 0.06 -0.04 1.99 2.13 3iecA1 GLU 257 HG2 -0.00 0.08 0.02 -0.04 2.34 2.39 3iecA1 GLU 257 HG3 0.00 -0.09 0.05 -0.04 2.34 2.26 3iecA1 LEU 258 H -0.00 0.38 -0.19 -0.55 8.37 8.01 3iecA1 LEU 258 HA 0.00 0.10 0.13 -0.75 4.35 3.83 3iecA1 LEU 258 HB2 0.04 -0.06 -0.11 -0.04 1.64 1.46 3iecA1 LEU 258 HB3 0.02 -0.04 0.06 -0.04 1.64 1.64 3iecA1 LEU 258 HG 0.09 0.02 -0.23 -0.04 1.64 1.48 3iecA1 LEU 258 HD13 0.06 0.02 -0.38 -0.04 0.93 0.58 3iecA1 LEU 258 HD23 0.11 -0.03 -0.11 -0.04 0.89 0.82 3iecA1 ARG 259 H -0.13 0.62 -0.18 -0.55 8.46 8.22 3iecA1 ARG 259 HA -0.86 0.03 0.32 -0.75 4.34 3.08 3iecA1 ARG 259 HB2 -0.18 0.04 0.12 -0.04 1.90 1.84 3iecA1 ARG 259 HB3 -0.15 0.04 0.14 -0.04 1.80 1.79 3iecA1 ARG 259 HG2 -0.30 -0.02 -0.26 -0.04 1.67 1.06 3iecA1 ARG 259 HG3 -0.47 0.01 -0.01 -0.04 1.67 1.16 3iecA1 ARG 259 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.14 3iecA1 ARG 259 HD3 -0.07 -0.04 -0.03 -0.04 3.22 3.04 3iecA1 GLU 260 H -0.13 0.48 -0.17 -0.55 8.60 8.24 3iecA1 GLU 260 HA -0.12 -0.01 0.39 -0.75 4.29 3.79 3iecA1 GLU 260 HB2 -0.06 0.06 0.17 -0.04 2.09 2.21 3iecA1 GLU 260 HB3 -0.05 0.07 0.14 -0.04 1.99 2.11 3iecA1 GLU 260 HG2 -0.05 -0.02 0.06 -0.04 2.34 2.28 3iecA1 GLU 260 HG3 -0.04 -0.05 0.01 -0.04 2.34 2.23 3iecA1 ARG 261 H -0.07 0.59 -0.15 -0.55 8.46 8.28 3iecA1 ARG 261 HA 0.02 -0.04 0.41 -0.75 4.34 3.98 3iecA1 ARG 261 HB2 0.06 0.09 0.17 -0.04 1.90 2.19 3iecA1 ARG 261 HB3 0.22 0.03 0.09 -0.04 1.80 2.10 3iecA1 ARG 261 HG2 0.03 -0.10 0.05 -0.04 1.67 1.61 3iecA1 ARG 261 HG3 0.02 0.11 0.03 -0.04 1.67 1.78 3iecA1 ARG 261 HD2 0.06 0.12 0.14 -0.04 3.22 3.50 3iecA1 ARG 261 HD3 0.08 0.05 0.09 -0.04 3.22 3.41 3iecA1 VAL 262 H -0.25 0.62 -0.04 -0.55 8.24 8.02 3iecA1 VAL 262 HA -0.91 0.02 0.38 -0.75 4.13 2.87 3iecA1 VAL 262 HB -0.66 0.02 0.10 -0.04 2.12 1.54 3iecA1 VAL 262 HG13 -0.37 0.01 -0.14 -0.04 0.97 0.42 3iecA1 VAL 262 HG23 -0.25 0.04 -0.05 -0.04 0.95 0.64 3iecA1 LEU 263 H -0.29 0.57 -0.15 -0.55 8.37 7.95 3iecA1 LEU 263 HA -0.21 -0.00 0.34 -0.75 4.35 3.72 3iecA1 LEU 263 HB2 -0.16 0.07 0.12 -0.04 1.64 1.63 3iecA1 LEU 263 HB3 -0.12 -0.07 -0.01 -0.04 1.64 1.40 3iecA1 LEU 263 HG -0.33 0.09 0.02 -0.04 1.64 1.37 3iecA1 LEU 263 HD13 -0.13 -0.03 -0.08 -0.04 0.93 0.65 3iecA1 LEU 263 HD23 -0.17 0.00 -0.03 -0.04 0.89 0.66 3iecA1 ARG 264 H -0.07 0.60 0.00 -0.55 8.46 8.44 3iecA1 ARG 264 HA -0.00 -0.01 0.65 -0.75 4.34 4.22 3iecA1 ARG 264 HB2 0.01 0.12 0.19 -0.04 1.90 2.19 3iecA1 ARG 264 HB3 0.05 -0.10 0.02 -0.04 1.80 1.72 3iecA1 ARG 264 HG2 0.00 -0.04 0.08 -0.04 1.67 1.68 3iecA1 ARG 264 HG3 -0.02 -0.01 0.05 -0.04 1.67 1.66 3iecA1 ARG 264 HD2 0.00 0.01 -0.01 -0.04 3.22 3.18 3iecA1 ARG 264 HD3 0.01 -0.03 0.01 -0.04 3.22 3.17 3iecA1 GLY 265 H 0.01 0.50 -0.30 -0.55 8.43 8.10 3iecA1 GLY 265 HA2 0.26 0.08 0.27 -0.51 4.01 4.11 3iecA1 GLY 265 HA3 0.24 -0.02 0.37 -0.51 4.01 4.09 3iecA1 LYS 266 H 0.23 0.11 -0.22 -0.55 8.42 7.99 3iecA1 LYS 266 HA 0.09 0.14 0.81 -0.75 4.32 4.60 3iecA1 LYS 266 HB2 0.08 -0.04 0.01 -0.04 1.87 1.88 3iecA1 LYS 266 HB3 0.03 -0.04 -0.09 -0.04 1.79 1.65 3iecA1 LYS 266 HG2 0.01 -0.07 -0.03 -0.04 1.46 1.33 3iecA1 LYS 266 HG3 -0.03 -0.01 0.02 -0.04 1.46 1.39 3iecA1 LYS 266 HD2 0.06 0.14 -0.21 -0.04 1.69 1.63 3iecA1 LYS 266 HD3 0.06 0.13 -0.18 -0.04 1.68 1.65 3iecA1 LYS 266 HE2 0.00 -0.07 -0.01 -0.04 2.99 2.87 3iecA1 LYS 266 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.91 3iecA1 TYR 267 H -0.35 0.27 0.19 -0.55 8.29 7.85 3iecA1 TYR 267 HA -0.18 0.18 0.72 -0.75 4.56 4.52 3iecA1 TYR 267 HB2 -0.61 -0.01 0.02 -0.04 3.06 2.43 3iecA1 TYR 267 HB3 -0.81 0.09 -0.20 -0.04 2.98 2.02 3iecA1 TYR 267 HD2 0.03 0.08 -0.32 -0.04 7.15 6.89 3iecA1 TYR 267 HE2 -0.00 0.07 -0.03 -0.04 6.85 6.84 3iecA1 ARG 268 H -0.02 0.20 0.13 -0.55 8.46 8.21 3iecA1 ARG 268 HA -0.09 0.10 0.74 -0.75 4.34 4.34 3iecA1 ARG 268 HB2 -0.00 0.02 0.09 -0.04 1.90 1.97 3iecA1 ARG 268 HB3 -0.02 0.00 -0.14 -0.04 1.80 1.61 3iecA1 ARG 268 HG2 -0.04 -0.01 -0.04 -0.04 1.67 1.55 3iecA1 ARG 268 HG3 -0.05 0.03 -0.12 -0.04 1.67 1.48 3iecA1 ARG 268 HD2 -0.02 0.01 -0.08 -0.04 3.22 3.08 3iecA1 ARG 268 HD3 -0.02 0.02 -0.03 -0.04 3.22 3.16 3iecA1 ILE 269 H -0.09 0.16 0.14 -0.55 8.25 7.91 3iecA1 ILE 269 HA -0.07 0.17 0.73 -0.75 4.18 4.26 3iecA1 ILE 269 HB -0.10 -0.04 0.16 -0.04 1.89 1.86 3iecA1 ILE 269 HG12 -0.03 -0.01 -0.03 -0.04 1.49 1.38 3iecA1 ILE 269 HG13 -0.11 0.03 -0.20 -0.04 1.21 0.89 3iecA1 ILE 269 HG23 -0.15 -0.00 -0.15 -0.04 0.93 0.59 3iecA1 ILE 269 HD13 -0.15 -0.00 0.00 -0.04 0.88 0.69 3iecA1 PRO 270 HA -0.19 0.07 0.53 -0.51 4.44 4.34 3iecA1 PRO 270 HB2 -1.45 -0.12 -0.06 -0.04 2.28 0.61 3iecA1 PRO 270 HB3 -0.36 0.07 0.07 -0.04 2.02 1.76 3iecA1 PRO 270 HG2 -0.83 0.00 0.04 -0.04 2.03 1.21 3iecA1 PRO 270 HG3 -0.36 0.11 0.03 -0.04 2.03 1.77 3iecA1 PRO 270 HD2 -0.38 0.06 0.24 -0.04 3.68 3.56 3iecA1 PRO 270 HD3 -0.17 0.39 0.09 -0.04 3.65 3.91 3iecA1 PHE 271 H -0.04 0.14 0.17 -0.55 8.34 8.06 3iecA1 PHE 271 HA -0.15 0.14 0.18 -0.75 4.62 4.04 3iecA1 PHE 271 HB2 -0.08 0.02 0.13 -0.04 3.15 3.18 3iecA1 PHE 271 HB3 -0.06 -0.02 0.09 -0.04 3.06 3.03 3iecA1 PHE 271 HD2 -0.03 0.00 -0.06 -0.04 7.28 7.16 3iecA1 PHE 271 HE2 -0.01 -0.01 -0.01 -0.04 7.38 7.31 3iecA1 PHE 271 HZ -0.01 -0.02 0.00 -0.04 7.32 7.26 3iecA1 TYR 272 H -0.38 0.03 -0.28 -0.55 8.29 7.11 3iecA1 TYR 272 HA -0.17 0.10 0.47 -0.75 4.56 4.20 3iecA1 TYR 272 HB2 -0.10 -0.02 0.06 -0.04 3.06 2.95 3iecA1 TYR 272 HB3 -0.06 -0.02 0.04 -0.04 2.98 2.90 3iecA1 TYR 272 HD2 -0.16 -0.06 -0.23 -0.04 7.15 6.65 3iecA1 TYR 272 HE2 -0.31 0.04 -0.08 -0.04 6.85 6.47 3iecA1 MET 273 H -0.52 0.43 -0.35 -0.55 8.47 7.49 3iecA1 MET 273 HA -0.04 -0.03 0.46 -0.75 4.52 4.16 3iecA1 MET 273 HB2 -0.47 0.00 0.06 -0.04 2.15 1.70 3iecA1 MET 273 HB3 -0.29 0.11 0.04 -0.04 2.03 1.85 3iecA1 MET 273 HG2 -0.17 0.00 -0.04 -0.04 2.63 2.38 3iecA1 MET 273 HG3 -0.19 -0.03 0.03 -0.04 2.56 2.32 3iecA1 MET 273 HE3 -0.45 0.02 -0.01 -0.04 2.10 1.62 3iecA1 SER 274 H 0.01 0.05 0.21 -0.55 8.46 8.18 3iecA1 SER 274 HA -0.05 0.20 0.55 -0.75 4.49 4.44 3iecA1 SER 274 HB2 0.07 -0.05 0.17 -0.04 3.95 4.10 3iecA1 SER 274 HB3 0.09 0.13 0.18 -0.04 3.93 4.29 3iecA1 THR 275 H -0.02 0.19 0.19 -0.55 8.28 8.09 3iecA1 THR 275 HA -0.05 0.18 0.37 -0.75 4.39 4.14 3iecA1 THR 275 HB 0.01 -0.05 0.13 -0.04 4.32 4.36 3iecA1 THR 275 HG23 -0.00 0.02 -0.08 -0.04 1.22 1.12 3iecA1 ASP 276 H 0.08 0.08 -0.10 -0.55 8.40 7.91 3iecA1 ASP 276 HA 0.09 0.11 0.44 -0.75 4.63 4.52 3iecA1 ASP 276 HB2 0.31 -0.01 0.05 -0.04 2.71 3.02 3iecA1 ASP 276 HB3 0.38 -0.02 -0.04 -0.04 2.70 2.97 3iecA1 CYS 277 H 0.04 0.07 -0.33 -0.55 8.50 7.74 3iecA1 CYS 277 HA -0.85 0.06 0.38 -0.75 4.58 3.41 3iecA1 CYS 277 HB2 -0.37 -0.06 0.09 -0.04 2.97 2.59 3iecA1 CYS 277 HB3 -0.22 0.09 0.10 -0.04 2.97 2.90 3iecA1 GLU 278 H -0.11 0.56 -0.15 -0.55 8.60 8.35 3iecA1 GLU 278 HA -0.08 0.05 0.39 -0.75 4.29 3.90 3iecA1 GLU 278 HB2 -0.10 0.06 0.02 -0.04 2.09 2.03 3iecA1 GLU 278 HB3 -0.06 0.05 0.12 -0.04 1.99 2.06 3iecA1 GLU 278 HG2 -0.03 -0.01 -0.24 -0.04 2.34 2.02 3iecA1 GLU 278 HG3 -0.05 -0.00 0.00 -0.04 2.34 2.25 3iecA1 ASN 279 H -0.03 0.55 -0.13 -0.55 8.53 8.38 3iecA1 ASN 279 HA 0.00 0.05 0.39 -0.75 4.76 4.45 3iecA1 ASN 279 HB2 0.03 -0.01 0.11 -0.04 2.88 2.97 3iecA1 ASN 279 HB3 0.02 -0.03 0.02 -0.04 2.79 2.76 3iecA1 ASN 279 HD21 0.01 -0.05 -0.05 -0.04 7.03 6.90 3iecA1 ASN 279 HD22 0.03 -0.09 -0.07 -0.04 7.74 7.56 3iecA1 LEU 280 H -0.04 0.49 -0.21 -0.55 8.37 8.07 3iecA1 LEU 280 HA 0.01 0.02 0.54 -0.75 4.35 4.17 3iecA1 LEU 280 HB2 -0.00 0.05 0.16 -0.04 1.64 1.80 3iecA1 LEU 280 HB3 -0.15 0.09 0.05 -0.04 1.64 1.58 3iecA1 LEU 280 HG 0.21 -0.12 0.00 -0.04 1.64 1.69 3iecA1 LEU 280 HD13 0.23 0.00 -0.09 -0.04 0.93 1.03 3iecA1 LEU 280 HD23 0.05 0.01 0.00 -0.04 0.89 0.92 3iecA1 LEU 281 H -0.08 0.59 -0.06 -0.55 8.37 8.28 3iecA1 LEU 281 HA 0.11 -0.03 0.45 -0.75 4.35 4.12 3iecA1 LEU 281 HB2 0.02 0.17 0.19 -0.04 1.64 1.99 3iecA1 LEU 281 HB3 0.02 -0.00 0.01 -0.04 1.64 1.62 3iecA1 LEU 281 HG -0.23 0.03 0.03 -0.04 1.64 1.43 3iecA1 LEU 281 HD13 -0.06 -0.02 -0.07 -0.04 0.93 0.75 3iecA1 LEU 281 HD23 -0.24 -0.05 0.06 -0.04 0.89 0.63 3iecA1 LYS 282 H 0.05 0.40 -0.28 -0.55 8.42 8.04 3iecA1 LYS 282 HA 0.12 0.08 0.29 -0.75 4.32 4.05 3iecA1 LYS 282 HB2 0.03 0.15 0.08 -0.04 1.87 2.09 3iecA1 LYS 282 HB3 0.04 -0.04 0.02 -0.04 1.79 1.77 3iecA1 LYS 282 HG2 0.05 0.00 0.02 -0.04 1.46 1.50 3iecA1 LYS 282 HG3 0.05 0.14 0.03 -0.04 1.46 1.63 3iecA1 LYS 282 HD2 0.01 -0.05 -0.02 -0.04 1.69 1.59 3iecA1 LYS 282 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 3iecA1 LYS 282 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.92 3iecA1 LYS 282 HE3 -0.02 -0.02 -0.10 -0.04 2.99 2.80 3iecA1 LYS 283 H -0.01 0.45 -0.39 -0.55 8.42 7.92 3iecA1 LYS 283 HA -0.03 0.10 0.65 -0.75 4.32 4.29 3iecA1 LYS 283 HB2 -0.29 0.11 0.08 -0.04 1.87 1.74 3iecA1 LYS 283 HB3 -0.17 -0.15 0.10 -0.04 1.79 1.53 3iecA1 LYS 283 HG2 -0.04 -0.02 0.01 -0.04 1.46 1.37 3iecA1 LYS 283 HG3 -0.04 0.21 0.11 -0.04 1.46 1.70 3iecA1 LYS 283 HD2 -0.07 -0.02 0.02 -0.04 1.69 1.59 3iecA1 LYS 283 HD3 -0.08 -0.06 -0.03 -0.04 1.68 1.47 3iecA1 LYS 283 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 3iecA1 LYS 283 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.89 3iecA1 PHE 284 H 0.09 0.36 -0.12 -0.55 8.34 8.13 3iecA1 PHE 284 HA 0.04 0.07 0.70 -0.75 4.62 4.67 3iecA1 PHE 284 HB2 -0.15 0.08 0.24 -0.04 3.15 3.28 3iecA1 PHE 284 HB3 -0.12 -0.01 0.06 -0.04 3.06 2.95 3iecA1 PHE 284 HD2 0.00 0.12 0.01 -0.04 7.28 7.37 3iecA1 PHE 284 HE2 0.12 -0.06 -0.10 -0.04 7.38 7.29 3iecA1 PHE 284 HZ 0.32 -0.02 -0.11 -0.04 7.32 7.46 3iecA1 LEU 285 H 0.02 0.60 0.07 -0.55 8.37 8.51 3iecA1 LEU 285 HA -0.67 0.08 0.30 -0.75 4.35 3.31 3iecA1 LEU 285 HB2 -0.21 0.02 0.12 -0.04 1.64 1.53 3iecA1 LEU 285 HB3 -0.52 0.03 0.07 -0.04 1.64 1.19 3iecA1 LEU 285 HG -0.41 -0.05 0.04 -0.04 1.64 1.17 3iecA1 LEU 285 HD13 -0.96 -0.00 -0.12 -0.04 0.93 -0.20 3iecA1 LEU 285 HD23 -1.28 -0.01 -0.12 -0.04 0.89 -0.56 3iecA1 ILE 286 H 0.30 0.53 0.03 -0.55 8.25 8.55 3iecA1 ILE 286 HA 0.22 0.13 0.82 -0.75 4.18 4.59 3iecA1 ILE 286 HB 0.17 0.01 -0.11 -0.04 1.89 1.92 3iecA1 ILE 286 HG12 0.10 0.10 -0.20 -0.04 1.49 1.45 3iecA1 ILE 286 HG13 0.10 -0.05 -0.52 -0.04 1.21 0.71 3iecA1 ILE 286 HG23 0.10 -0.07 -0.14 -0.04 0.93 0.79 3iecA1 ILE 286 HD13 0.05 -0.02 0.03 -0.04 0.88 0.90 3iecA1 LEU 287 H 0.21 0.16 0.11 -0.55 8.37 8.30 3iecA1 LEU 287 HA 0.10 0.09 0.27 -0.75 4.35 4.06 3iecA1 LEU 287 HB2 0.07 -0.09 0.13 -0.04 1.64 1.72 3iecA1 LEU 287 HB3 0.01 -0.03 0.00 -0.04 1.64 1.57 3iecA1 LEU 287 HG 0.18 0.01 0.04 -0.04 1.64 1.84 3iecA1 LEU 287 HD13 0.04 0.04 -0.02 -0.04 0.93 0.95 3iecA1 LEU 287 HD23 -0.02 -0.00 -0.08 -0.04 0.89 0.75 3iecA1 ASN 288 H 0.09 0.06 -0.13 -0.55 8.53 8.00 3iecA1 ASN 288 HA 0.03 0.13 0.49 -0.75 4.76 4.65 3iecA1 ASN 288 HB2 0.04 0.03 0.06 -0.04 2.88 2.97 3iecA1 ASN 288 HB3 0.05 -0.01 0.08 -0.04 2.79 2.88 3iecA1 ASN 288 HD21 0.02 -0.00 -0.03 -0.04 7.03 6.98 3iecA1 ASN 288 HD22 0.02 0.03 -0.01 -0.04 7.74 7.74 3iecA1 PRO 289 HA 0.10 0.20 0.26 -0.51 4.44 4.49 3iecA1 PRO 289 HB2 0.06 -0.03 0.01 -0.04 2.28 2.28 3iecA1 PRO 289 HB3 0.05 0.02 0.11 -0.04 2.02 2.16 3iecA1 PRO 289 HG2 0.03 0.01 0.12 -0.04 2.03 2.15 3iecA1 PRO 289 HG3 0.00 0.07 0.15 -0.04 2.03 2.20 3iecA1 PRO 289 HD2 0.03 -0.00 0.21 -0.04 3.68 3.87 3iecA1 PRO 289 HD3 0.01 0.29 0.38 -0.04 3.65 4.29 3iecA1 SER 290 H 0.04 0.09 -0.13 -0.55 8.46 7.92 3iecA1 SER 290 HA 0.04 0.11 0.51 -0.75 4.49 4.40 3iecA1 SER 290 HB2 0.03 0.02 0.11 -0.04 3.95 4.06 3iecA1 SER 290 HB3 0.03 -0.03 0.09 -0.04 3.93 3.99 3iecA1 LYS 291 H 0.05 0.30 -0.42 -0.55 8.42 7.80 3iecA1 LYS 291 HA 0.03 0.21 0.83 -0.75 4.32 4.64 3iecA1 LYS 291 HB2 0.03 -0.02 0.14 -0.04 1.87 1.99 3iecA1 LYS 291 HB3 0.03 -0.07 -0.04 -0.04 1.79 1.68 3iecA1 LYS 291 HG2 0.06 0.22 -0.03 -0.04 1.46 1.67 3iecA1 LYS 291 HG3 0.06 0.02 -0.09 -0.04 1.46 1.40 3iecA1 LYS 291 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.66 3iecA1 LYS 291 HD3 0.04 -0.07 -0.04 -0.04 1.68 1.57 3iecA1 LYS 291 HE2 0.05 -0.08 0.01 -0.04 2.99 2.93 3iecA1 LYS 291 HE3 0.05 0.04 -0.01 -0.04 2.99 3.03 3iecA1 ARG 292 H 0.07 0.26 -0.13 -0.55 8.46 8.11 3iecA1 ARG 292 HA 0.07 0.13 0.68 -0.75 4.34 4.47 3iecA1 ARG 292 HB2 0.11 -0.07 0.12 -0.04 1.90 2.02 3iecA1 ARG 292 HB3 0.14 0.09 0.19 -0.04 1.80 2.18 3iecA1 ARG 292 HG2 0.15 -0.04 -0.04 -0.04 1.67 1.70 3iecA1 ARG 292 HG3 0.14 -0.07 0.18 -0.04 1.67 1.88 3iecA1 ARG 292 HD2 0.32 0.35 0.20 -0.04 3.22 4.04 3iecA1 ARG 292 HD3 0.38 0.50 0.12 -0.04 3.22 4.18 3iecA1 GLY 293 H -0.03 0.51 0.27 -0.55 8.43 8.63 3iecA1 GLY 293 HA2 -0.01 -0.04 0.39 -0.51 4.01 3.84 3iecA1 GLY 293 HA3 -0.08 -0.01 0.31 -0.51 4.01 3.72 3iecA1 THR 294 H 0.00 0.05 0.17 -0.55 8.28 7.96 3iecA1 THR 294 HA 0.06 0.21 0.71 -0.75 4.39 4.61 3iecA1 THR 294 HB 0.02 -0.23 0.09 -0.04 4.32 4.17 3iecA1 THR 294 HG23 0.07 -0.07 0.10 -0.04 1.22 1.27 3iecA1 LEU 295 H 0.11 0.20 0.13 -0.55 8.37 8.26 3iecA1 LEU 295 HA 0.06 0.14 0.32 -0.75 4.35 4.11 3iecA1 LEU 295 HB2 0.15 -0.00 0.10 -0.04 1.64 1.85 3iecA1 LEU 295 HB3 0.08 0.06 0.01 -0.04 1.64 1.75 3iecA1 LEU 295 HG 0.20 0.00 -0.02 -0.04 1.64 1.78 3iecA1 LEU 295 HD13 0.05 0.02 -0.09 -0.04 0.93 0.87 3iecA1 LEU 295 HD23 0.20 0.02 -0.07 -0.04 0.89 0.99 3iecA1 GLU 296 H 0.06 0.03 -0.16 -0.55 8.60 8.00 3iecA1 GLU 296 HA 0.05 0.18 0.51 -0.75 4.29 4.28 3iecA1 GLU 296 HB2 0.05 -0.08 0.06 -0.04 2.09 2.08 3iecA1 GLU 296 HB3 0.04 0.08 -0.10 -0.04 1.99 1.96 3iecA1 GLU 296 HG2 0.06 0.05 0.00 -0.04 2.34 2.41 3iecA1 GLU 296 HG3 0.07 -0.01 0.01 -0.04 2.34 2.37 3iecA1 GLN 297 H 0.02 -0.00 -0.20 -0.55 8.47 7.74 3iecA1 GLN 297 HA 0.02 0.09 0.52 -0.75 4.36 4.23 3iecA1 GLN 297 HB2 -0.00 0.01 0.16 -0.04 2.15 2.27 3iecA1 GLN 297 HB3 -0.01 0.05 -0.06 -0.04 2.02 1.96 3iecA1 GLN 297 HG2 0.01 0.04 0.04 -0.04 2.40 2.44 3iecA1 GLN 297 HG3 0.01 -0.03 0.04 -0.04 2.39 2.38 3iecA1 GLN 297 HE21 0.01 0.08 0.02 -0.04 6.97 7.03 3iecA1 GLN 297 HE22 0.01 0.00 0.02 -0.04 7.69 7.68 3iecA1 ILE 298 H -0.01 0.46 -0.26 -0.55 8.25 7.90 3iecA1 ILE 298 HA -0.03 -0.01 0.21 -0.75 4.18 3.60 3iecA1 ILE 298 HB -0.03 0.02 0.06 -0.04 1.89 1.90 3iecA1 ILE 298 HG12 -0.39 -0.03 -0.06 -0.04 1.49 0.96 3iecA1 ILE 298 HG13 -0.16 -0.08 -0.09 -0.04 1.21 0.83 3iecA1 ILE 298 HG23 0.07 -0.01 -0.14 -0.04 0.93 0.80 3iecA1 ILE 298 HD13 -0.54 0.02 -0.30 -0.04 0.88 0.02 3iecA1 MET 299 H 0.04 0.36 -0.38 -0.55 8.47 7.95 3iecA1 MET 299 HA 0.07 -0.02 0.39 -0.75 4.52 4.21 3iecA1 MET 299 HB2 0.04 0.09 0.07 -0.04 2.15 2.31 3iecA1 MET 299 HB3 0.04 0.27 -0.13 -0.04 2.03 2.17 3iecA1 MET 299 HG2 0.04 -0.06 -0.12 -0.04 2.63 2.44 3iecA1 MET 299 HG3 0.05 0.11 -0.03 -0.04 2.56 2.65 3iecA1 MET 299 HE3 0.06 0.01 -0.26 -0.04 2.10 1.87 3iecA1 LYS 300 H 0.04 0.36 -0.40 -0.55 8.42 7.87 3iecA1 LYS 300 HA 0.04 0.15 0.65 -0.75 4.32 4.40 3iecA1 LYS 300 HB2 0.03 0.06 0.05 -0.04 1.87 1.97 3iecA1 LYS 300 HB3 0.03 -0.09 0.12 -0.04 1.79 1.81 3iecA1 LYS 300 HG2 0.03 0.04 -0.05 -0.04 1.46 1.44 3iecA1 LYS 300 HG3 0.03 0.15 0.02 -0.04 1.46 1.61 3iecA1 LYS 300 HD2 0.02 -0.05 0.01 -0.04 1.69 1.63 3iecA1 LYS 300 HD3 0.02 -0.04 -0.00 -0.04 1.68 1.62 3iecA1 LYS 300 HE2 0.02 0.02 -0.03 -0.04 2.99 2.97 3iecA1 LYS 300 HE3 0.02 0.04 -0.05 -0.04 2.99 2.96 3iecA1 ASP 301 H 0.07 0.42 -0.40 -0.55 8.40 7.94 3iecA1 ASP 301 HA 0.07 0.02 0.43 -0.75 4.63 4.39 3iecA1 ASP 301 HB2 0.07 0.10 0.12 -0.04 2.71 2.95 3iecA1 ASP 301 HB3 0.17 0.00 0.05 -0.04 2.70 2.88 3iecA1 ARG 302 H 0.09 0.13 0.14 -0.55 8.46 8.27 3iecA1 ARG 302 HA 0.07 0.16 0.20 -0.75 4.34 4.01 3iecA1 ARG 302 HB2 0.11 -0.08 0.12 -0.04 1.90 2.01 3iecA1 ARG 302 HB3 0.07 -0.01 -0.05 -0.04 1.80 1.77 3iecA1 ARG 302 HG2 0.05 0.06 0.03 -0.04 1.67 1.77 3iecA1 ARG 302 HG3 0.06 0.03 0.10 -0.04 1.67 1.81 3iecA1 ARG 302 HD2 0.04 0.04 0.01 -0.04 3.22 3.27 3iecA1 ARG 302 HD3 0.06 -0.03 0.01 -0.04 3.22 3.22 3iecA1 TRP 303 H 0.30 0.11 -0.13 -0.55 7.97 7.71 3iecA1 TRP 303 HA 0.04 -0.01 0.30 -0.75 4.62 4.20 3iecA1 TRP 303 HB2 0.03 -0.03 -0.15 -0.04 3.23 3.05 3iecA1 TRP 303 HB3 0.07 0.08 -0.05 -0.04 3.23 3.29 3iecA1 TRP 303 HD1 0.01 -0.19 -0.12 -0.04 7.22 6.88 3iecA1 TRP 303 HE1 -0.00 -0.07 0.00 -0.04 10.20 10.09 3iecA1 TRP 303 HE3 0.13 0.05 -0.32 -0.04 7.59 7.41 3iecA1 TRP 303 HZ2 -0.01 -0.04 -0.01 -0.04 7.44 7.34 3iecA1 TRP 303 HZ3 0.20 0.03 -0.12 -0.04 7.13 7.21 3iecA1 TRP 303 HH2 -0.01 0.02 -0.42 -0.04 7.19 6.74 3iecA1 MET 304 H 0.29 0.16 -0.45 -0.55 8.47 7.92 3iecA1 MET 304 HA 0.18 -0.02 0.16 -0.75 4.52 4.08 3iecA1 MET 304 HB2 0.14 0.28 0.03 -0.04 2.15 2.55 3iecA1 MET 304 HB3 0.12 -0.01 0.05 -0.04 2.03 2.15 3iecA1 MET 304 HG2 0.38 -0.18 -0.02 -0.04 2.63 2.77 3iecA1 MET 304 HG3 0.23 0.22 0.00 -0.04 2.56 2.97 3iecA1 MET 304 HE3 0.15 0.02 -0.10 -0.04 2.10 2.13 3iecA1 ASN 305 H 0.03 0.28 -0.50 -0.55 8.53 7.79 3iecA1 ASN 305 HA 0.02 0.22 0.71 -0.75 4.76 4.96 3iecA1 ASN 305 HB2 0.04 0.03 -0.05 -0.04 2.88 2.86 3iecA1 ASN 305 HB3 0.05 -0.04 0.02 -0.04 2.79 2.77 3iecA1 ASN 305 HD21 0.04 0.54 0.19 -0.04 7.03 7.76 3iecA1 ASN 305 HD22 0.05 0.07 -0.25 -0.04 7.74 7.57 3iecA1 VAL 306 H -0.12 0.36 -0.14 -0.55 8.24 7.79 3iecA1 VAL 306 HA -0.04 -0.05 0.48 -0.75 4.13 3.77 3iecA1 VAL 306 HB -0.27 0.10 0.11 -0.04 2.12 2.01 3iecA1 VAL 306 HG13 -0.09 -0.03 -0.09 -0.04 0.97 0.72 3iecA1 VAL 306 HG23 -0.08 0.04 0.01 -0.04 0.95 0.88 3iecA1 GLY 307 H -0.06 0.07 0.18 -0.55 8.43 8.07 3iecA1 GLY 307 HA2 -0.13 -0.05 0.36 -0.51 4.01 3.68 3iecA1 GLY 307 HA3 -0.20 0.13 0.56 -0.51 4.01 3.99 3iecA1 HIS 308 H 0.04 0.71 -0.39 -0.55 8.41 8.23 3iecA1 HIS 308 HA -0.02 0.11 0.80 -0.75 4.63 4.77 3iecA1 HIS 308 HB2 -0.03 0.05 0.03 -0.04 3.26 3.27 3iecA1 HIS 308 HB3 -0.01 0.15 -0.00 -0.04 3.20 3.29 3iecA1 HIS 308 HD2 -0.09 0.23 -0.29 -0.04 6.97 6.77 3iecA1 HIS 308 HE1 -0.02 -0.06 -0.04 -0.04 7.75 7.59 3iecA1 GLU 309 H -0.02 0.11 -0.22 -0.55 8.60 7.92 3iecA1 GLU 309 HA 0.02 0.09 0.33 -0.75 4.29 3.97 3iecA1 GLU 309 HB2 -0.01 -0.02 0.05 -0.04 2.09 2.07 3iecA1 GLU 309 HB3 -0.00 0.03 0.00 -0.04 1.99 1.98 3iecA1 GLU 309 HG2 -0.02 0.02 0.02 -0.04 2.34 2.32 3iecA1 GLU 309 HG3 -0.01 0.02 0.04 -0.04 2.34 2.35 3iecA1 ASP 310 H 0.01 0.07 -0.27 -0.55 8.40 7.66 3iecA1 ASP 310 HA 0.01 0.17 0.50 -0.75 4.63 4.56 3iecA1 ASP 310 HB2 -0.00 -0.07 0.03 -0.04 2.71 2.63 3iecA1 ASP 310 HB3 0.01 0.05 -0.02 -0.04 2.70 2.70 3iecA1 ASP 311 H 0.07 0.38 -0.64 -0.55 8.40 7.66 3iecA1 ASP 311 HA 0.04 0.14 0.67 -0.75 4.63 4.72 3iecA1 ASP 311 HB2 0.05 0.05 -0.08 -0.04 2.71 2.69 3iecA1 ASP 311 HB3 0.09 -0.15 -0.21 -0.04 2.70 2.39 3iecA1 GLU 312 H 0.03 0.08 -0.08 -0.55 8.60 8.09 3iecA1 GLU 312 HA 0.03 0.05 0.53 -0.75 4.29 4.14 3iecA1 GLU 312 HB2 0.03 -0.02 0.08 -0.04 2.09 2.14 3iecA1 GLU 312 HB3 0.02 -0.06 -0.03 -0.04 1.99 1.88 3iecA1 GLU 312 HG2 0.02 0.31 -0.21 -0.04 2.34 2.42 3iecA1 GLU 312 HG3 0.03 0.00 0.06 -0.04 2.34 2.39 3iecA1 LEU 313 H -0.01 0.14 0.14 -0.55 8.37 8.09 3iecA1 LEU 313 HA -0.01 0.02 0.52 -0.75 4.35 4.12 3iecA1 LEU 313 HB2 -0.05 0.02 0.15 -0.04 1.64 1.72 3iecA1 LEU 313 HB3 0.01 0.12 0.17 -0.04 1.64 1.91 3iecA1 LEU 313 HG 0.02 -0.01 -0.19 -0.04 1.64 1.42 3iecA1 LEU 313 HD13 -0.01 -0.01 0.05 -0.04 0.93 0.92 3iecA1 LEU 313 HD23 0.01 -0.03 0.02 -0.04 0.89 0.86 3iecA1 LYS 314 H 0.03 0.21 0.18 -0.55 8.42 8.28 3iecA1 LYS 314 HA 0.04 0.13 0.64 -0.75 4.32 4.38 3iecA1 LYS 314 HB2 0.03 -0.02 0.06 -0.04 1.87 1.90 3iecA1 LYS 314 HB3 0.02 0.04 -0.22 -0.04 1.79 1.59 3iecA1 LYS 314 HG2 0.02 -0.00 -0.04 -0.04 1.46 1.40 3iecA1 LYS 314 HG3 0.03 0.15 -0.30 -0.04 1.46 1.30 3iecA1 LYS 314 HD2 0.02 -0.03 -0.05 -0.04 1.69 1.58 3iecA1 LYS 314 HD3 0.01 -0.02 -0.06 -0.04 1.68 1.58 3iecA1 LYS 314 HE2 -0.00 -0.05 -0.03 -0.04 2.99 2.87 3iecA1 LYS 314 HE3 -0.00 0.07 -0.06 -0.04 2.99 2.95 3iecA1 PRO 315 HA 0.12 -0.03 0.40 -0.51 4.44 4.42 3iecA1 PRO 315 HB2 0.07 0.05 -0.00 -0.04 2.28 2.36 3iecA1 PRO 315 HB3 0.10 0.03 0.04 -0.04 2.02 2.16 3iecA1 PRO 315 HG2 0.06 0.02 0.05 -0.04 2.03 2.11 3iecA1 PRO 315 HG3 0.07 -0.02 0.04 -0.04 2.03 2.07 3iecA1 PRO 315 HD2 0.04 0.10 0.14 -0.04 3.68 3.93 3iecA1 PRO 315 HD3 0.05 0.13 0.16 -0.04 3.65 3.96 3iecA1 TYR 316 H 0.27 0.05 0.18 -0.55 8.29 8.25 3iecA1 TYR 316 HA 0.00 0.05 0.49 -0.75 4.56 4.35 3iecA1 TYR 316 HB2 0.12 -0.01 0.12 -0.04 3.06 3.26 3iecA1 TYR 316 HB3 0.15 -0.03 0.10 -0.04 2.98 3.16 3iecA1 TYR 316 HD2 -0.27 -0.03 -0.07 -0.04 7.15 6.74 3iecA1 TYR 316 HE2 -0.33 0.08 0.06 -0.04 6.85 6.61 3iecA1 VAL 317 H -0.51 0.16 0.14 -0.55 8.24 7.48 3iecA1 VAL 317 HA -0.13 0.14 0.89 -0.75 4.13 4.28 3iecA1 VAL 317 HB -0.22 -0.05 0.12 -0.04 2.12 1.93 3iecA1 VAL 317 HG13 -0.09 0.03 -0.11 -0.04 0.97 0.76 3iecA1 VAL 317 HG23 -0.06 0.02 -0.06 -0.04 0.95 0.80 3iecA1 GLU 318 H -0.06 0.13 0.04 -0.55 8.60 8.16 3iecA1 GLU 318 HA -0.19 0.10 0.49 -0.75 4.29 3.94 3iecA1 GLU 318 HB2 0.24 -0.05 0.12 -0.04 2.09 2.37 3iecA1 GLU 318 HB3 0.08 -0.03 0.07 -0.04 1.99 2.06 3iecA1 GLU 318 HG2 0.10 0.12 0.02 -0.04 2.34 2.54 3iecA1 GLU 318 HG3 0.21 0.10 0.13 -0.04 2.34 2.74 3iecA1 PRO 319 HA -0.08 -0.03 0.42 -0.51 4.44 4.25 3iecA1 PRO 319 HB2 -0.02 0.12 -0.02 -0.04 2.28 2.32 3iecA1 PRO 319 HB3 -0.04 -0.03 0.13 -0.04 2.02 2.04 3iecA1 PRO 319 HG2 0.03 0.03 0.01 -0.04 2.03 2.06 3iecA1 PRO 319 HG3 0.03 -0.00 0.06 -0.04 2.03 2.08 3iecA1 PRO 319 HD2 0.05 0.12 0.25 -0.04 3.68 4.06 3iecA1 PRO 319 HD3 -0.07 0.13 0.25 -0.04 3.65 3.92 3iecA1 LEU 320 H -0.05 0.01 0.14 -0.55 8.37 7.94 3iecA1 LEU 320 HA -0.05 0.11 0.53 -0.75 4.35 4.19 3iecA1 LEU 320 HB2 -0.05 -0.06 0.05 -0.04 1.64 1.54 3iecA1 LEU 320 HB3 -0.07 0.06 0.09 -0.04 1.64 1.68 3iecA1 LEU 320 HG -0.04 -0.05 0.08 -0.04 1.64 1.60 3iecA1 LEU 320 HD13 -0.03 -0.01 0.04 -0.04 0.93 0.88 3iecA1 LEU 320 HD23 -0.03 0.01 0.01 -0.04 0.89 0.84 3iecA1 PRO 321 HA -0.15 0.09 0.43 -0.51 4.44 4.31 3iecA1 PRO 321 HB2 -1.35 -0.07 -0.02 -0.04 2.28 0.79 3iecA1 PRO 321 HB3 -0.33 0.11 0.10 -0.04 2.02 1.86 3iecA1 PRO 321 HG2 -0.34 -0.06 0.06 -0.04 2.03 1.65 3iecA1 PRO 321 HG3 -0.22 0.07 0.08 -0.04 2.03 1.92 3iecA1 PRO 321 HD2 -0.11 0.02 0.20 -0.04 3.68 3.75 3iecA1 PRO 321 HD3 -0.08 0.19 0.22 -0.04 3.65 3.94 3iecA1 ASP 322 H -0.06 0.24 0.05 -0.55 8.40 8.08 3iecA1 ASP 322 HA -0.09 0.13 0.52 -0.75 4.63 4.44 3iecA1 ASP 322 HB2 -0.00 0.13 0.03 -0.04 2.71 2.83 3iecA1 ASP 322 HB3 0.08 0.03 0.18 -0.04 2.70 2.94 3iecA1 TYR 323 H -0.06 0.22 -0.08 -0.55 8.29 7.82 3iecA1 TYR 323 HA -0.18 0.21 0.63 -0.75 4.56 4.47 3iecA1 TYR 323 HB2 -0.07 0.01 -0.02 -0.04 3.06 2.94 3iecA1 TYR 323 HB3 -0.18 -0.01 0.08 -0.04 2.98 2.82 3iecA1 TYR 323 HD2 -0.06 0.01 -0.18 -0.04 7.15 6.89 3iecA1 TYR 323 HE2 -0.03 0.05 -0.04 -0.04 6.85 6.79 3iecA1 LYS 324 H 0.12 0.08 -0.36 -0.55 8.42 7.71 3iecA1 LYS 324 HA 0.09 0.20 0.71 -0.75 4.32 4.57 3iecA1 LYS 324 HB2 0.05 -0.00 0.02 -0.04 1.87 1.89 3iecA1 LYS 324 HB3 0.05 0.01 0.12 -0.04 1.79 1.93 3iecA1 LYS 324 HG2 0.04 0.04 -0.10 -0.04 1.46 1.40 3iecA1 LYS 324 HG3 0.06 -0.04 -0.29 -0.04 1.46 1.15 3iecA1 LYS 324 HD2 0.03 0.02 -0.05 -0.04 1.69 1.64 3iecA1 LYS 324 HD3 0.03 0.01 -0.02 -0.04 1.68 1.65 3iecA1 LYS 324 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.94 3iecA1 LYS 324 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.92 3iecA1 ASP 325 H 0.31 0.22 -0.25 -0.55 8.40 8.13 3iecA1 ASP 325 HA 0.07 0.16 0.55 -0.75 4.63 4.65 3iecA1 ASP 325 HB2 0.08 0.13 0.06 -0.04 2.71 2.93 3iecA1 ASP 325 HB3 0.09 0.02 0.09 -0.04 2.70 2.86 3iecA1 PRO 326 HA 0.05 0.09 0.37 -0.51 4.44 4.43 3iecA1 PRO 326 HB2 0.02 0.02 0.05 -0.04 2.28 2.33 3iecA1 PRO 326 HB3 0.02 0.05 0.08 -0.04 2.02 2.13 3iecA1 PRO 326 HG2 0.02 0.05 0.11 -0.04 2.03 2.17 3iecA1 PRO 326 HG3 0.03 0.10 0.10 -0.04 2.03 2.21 3iecA1 PRO 326 HD2 0.02 0.06 0.24 -0.04 3.68 3.96 3iecA1 PRO 326 HD3 0.04 0.30 0.34 -0.04 3.65 4.29 3iecA1 ARG 327 H 0.01 0.15 -0.11 -0.55 8.46 7.96 3iecA1 ARG 327 HA 0.00 0.09 0.34 -0.75 4.34 4.02 3iecA1 ARG 327 HB2 -0.01 0.02 0.10 -0.04 1.90 1.97 3iecA1 ARG 327 HB3 -0.02 -0.03 0.09 -0.04 1.80 1.80 3iecA1 ARG 327 HG2 -0.02 -0.00 -0.17 -0.04 1.67 1.44 3iecA1 ARG 327 HG3 -0.01 0.01 0.01 -0.04 1.67 1.63 3iecA1 ARG 327 HD2 -0.02 0.01 -0.01 -0.04 3.22 3.16 3iecA1 ARG 327 HD3 -0.03 -0.01 -0.01 -0.04 3.22 3.13 3iecA1 ARG 328 H -0.05 0.10 -0.15 -0.55 8.46 7.81 3iecA1 ARG 328 HA -0.07 0.10 0.38 -0.75 4.34 4.00 3iecA1 ARG 328 HB2 -0.29 -0.02 0.04 -0.04 1.90 1.58 3iecA1 ARG 328 HB3 -0.36 0.03 -0.01 -0.04 1.80 1.42 3iecA1 ARG 328 HG2 -0.17 0.05 -0.04 -0.04 1.67 1.47 3iecA1 ARG 328 HG3 -0.16 -0.09 -0.02 -0.04 1.67 1.36 3iecA1 ARG 328 HD2 -0.58 0.24 0.01 -0.04 3.22 2.85 3iecA1 ARG 328 HD3 -0.22 0.06 -0.39 -0.04 3.22 2.63 3iecA1 THR 329 H 0.07 0.39 -0.43 -0.55 8.28 7.76 3iecA1 THR 329 HA 0.12 0.01 0.23 -0.75 4.39 3.99 3iecA1 THR 329 HB 0.07 0.07 0.04 -0.04 4.32 4.47 3iecA1 THR 329 HG23 0.06 -0.03 -0.09 -0.04 1.22 1.12 3iecA1 GLU 330 H 0.04 0.56 -0.15 -0.55 8.60 8.50 3iecA1 GLU 330 HA 0.04 -0.01 0.39 -0.75 4.29 3.95 3iecA1 GLU 330 HB2 0.02 0.24 0.22 -0.04 2.09 2.53 3iecA1 GLU 330 HB3 0.02 0.01 -0.05 -0.04 1.99 1.93 3iecA1 GLU 330 HG2 0.02 -0.01 -0.00 -0.04 2.34 2.30 3iecA1 GLU 330 HG3 0.02 -0.05 0.05 -0.04 2.34 2.32 3iecA1 LEU 331 H 0.02 0.52 -0.06 -0.55 8.37 8.30 3iecA1 LEU 331 HA 0.03 0.02 0.43 -0.75 4.35 4.08 3iecA1 LEU 331 HB2 0.01 0.12 0.14 -0.04 1.64 1.87 3iecA1 LEU 331 HB3 0.02 0.01 -0.02 -0.04 1.64 1.61 3iecA1 LEU 331 HG 0.00 0.07 0.06 -0.04 1.64 1.73 3iecA1 LEU 331 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 3iecA1 LEU 331 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 3iecA1 MET 332 H 0.05 0.53 -0.29 -0.55 8.47 8.22 3iecA1 MET 332 HA 0.18 0.03 0.29 -0.75 4.52 4.27 3iecA1 MET 332 HB2 0.05 0.11 0.06 -0.04 2.15 2.32 3iecA1 MET 332 HB3 -0.00 -0.14 -0.04 -0.04 2.03 1.80 3iecA1 MET 332 HG2 -0.05 -0.05 -0.08 -0.04 2.63 2.41 3iecA1 MET 332 HG3 0.00 0.22 0.00 -0.04 2.56 2.75 3iecA1 MET 332 HE3 -0.67 0.01 -0.02 -0.04 2.10 1.38 3iecA1 VAL 333 H 0.08 0.52 -0.18 -0.55 8.24 8.12 3iecA1 VAL 333 HA 0.10 0.29 0.45 -0.75 4.13 4.22 3iecA1 VAL 333 HB 0.05 0.12 0.22 -0.04 2.12 2.47 3iecA1 VAL 333 HG13 0.04 -0.01 -0.06 -0.04 0.97 0.89 3iecA1 VAL 333 HG23 0.06 0.01 -0.00 -0.04 0.95 0.98 3iecA1 SER 334 H 0.05 0.53 -0.17 -0.55 8.46 8.33 3iecA1 SER 334 HA 0.02 0.05 0.52 -0.75 4.49 4.32 3iecA1 SER 334 HB2 0.02 -0.06 0.13 -0.04 3.95 4.00 3iecA1 SER 334 HB3 0.02 -0.04 0.09 -0.04 3.93 3.97 3iecA1 MET 335 H 0.10 0.30 -0.34 -0.55 8.47 7.97 3iecA1 MET 335 HA 0.01 0.11 0.83 -0.75 4.52 4.71 3iecA1 MET 335 HB2 0.25 0.06 0.14 -0.04 2.15 2.57 3iecA1 MET 335 HB3 0.06 -0.11 0.11 -0.04 2.03 2.05 3iecA1 MET 335 HG2 0.06 -0.01 0.06 -0.04 2.63 2.70 3iecA1 MET 335 HG3 0.08 0.14 -0.02 -0.04 2.56 2.72 3iecA1 MET 335 HE3 0.06 0.03 -0.09 -0.04 2.10 2.06 3iecA1 GLY 336 H 0.03 0.42 -0.34 -0.55 8.43 8.00 3iecA1 GLY 336 HA2 -0.03 0.02 0.31 -0.51 4.01 3.81 3iecA1 GLY 336 HA3 -0.10 0.08 0.75 -0.51 4.01 4.22 3iecA1 TYR 337 H 0.15 0.43 0.00 -0.55 8.29 8.33 3iecA1 TYR 337 HA 0.01 0.04 0.64 -0.75 4.56 4.50 3iecA1 TYR 337 HB2 0.03 0.02 -0.20 -0.04 3.06 2.86 3iecA1 TYR 337 HB3 0.02 -0.08 0.02 -0.04 2.98 2.90 3iecA1 TYR 337 HD2 0.02 0.06 0.01 -0.04 7.15 7.20 3iecA1 TYR 337 HE2 0.03 -0.04 -0.09 -0.04 6.85 6.71 3iecA1 THR 338 H 0.13 0.06 0.17 -0.55 8.28 8.09 3iecA1 THR 338 HA 0.06 0.34 0.94 -0.75 4.39 4.98 3iecA1 THR 338 HB 0.03 -0.05 0.15 -0.04 4.32 4.41 3iecA1 THR 338 HG23 0.03 0.07 -0.01 -0.04 1.22 1.26 3iecA1 ARG 339 H 0.04 0.26 0.14 -0.55 8.46 8.34 3iecA1 ARG 339 HA 0.02 0.13 0.41 -0.75 4.34 4.15 3iecA1 ARG 339 HB2 0.02 -0.02 0.11 -0.04 1.90 1.97 3iecA1 ARG 339 HB3 0.01 0.05 -0.00 -0.04 1.80 1.83 3iecA1 ARG 339 HG2 0.03 0.05 0.01 -0.04 1.67 1.72 3iecA1 ARG 339 HG3 0.04 0.01 0.05 -0.04 1.67 1.73 3iecA1 ARG 339 HD2 0.02 0.02 0.03 -0.04 3.22 3.25 3iecA1 ARG 339 HD3 0.02 -0.01 0.01 -0.04 3.22 3.20 3iecA1 GLU 340 H 0.02 0.09 -0.18 -0.55 8.60 7.98 3iecA1 GLU 340 HA -0.00 0.13 0.42 -0.75 4.29 4.09 3iecA1 GLU 340 HB2 0.01 -0.04 0.09 -0.04 2.09 2.11 3iecA1 GLU 340 HB3 0.00 0.07 0.02 -0.04 1.99 2.05 3iecA1 GLU 340 HG2 0.01 0.07 0.03 -0.04 2.34 2.41 3iecA1 GLU 340 HG3 0.01 0.05 0.03 -0.04 2.34 2.38 3iecA1 GLU 341 H 0.02 0.13 -0.18 -0.55 8.60 8.02 3iecA1 GLU 341 HA -0.01 0.10 0.51 -0.75 4.29 4.14 3iecA1 GLU 341 HB2 0.04 0.01 0.09 -0.04 2.09 2.18 3iecA1 GLU 341 HB3 0.03 0.02 0.08 -0.04 1.99 2.08 3iecA1 GLU 341 HG2 0.08 0.02 0.16 -0.04 2.34 2.56 3iecA1 GLU 341 HG3 0.10 0.05 -0.12 -0.04 2.34 2.34 3iecA1 ILE 342 H -0.01 0.37 -0.19 -0.55 8.25 7.87 3iecA1 ILE 342 HA -0.13 -0.00 0.46 -0.75 4.18 3.75 3iecA1 ILE 342 HB -0.06 0.07 0.12 -0.04 1.89 1.98 3iecA1 ILE 342 HG12 -0.13 0.00 -0.04 -0.04 1.49 1.28 3iecA1 ILE 342 HG13 -0.03 -0.01 -0.01 -0.04 1.21 1.12 3iecA1 ILE 342 HG23 -0.25 0.01 -0.12 -0.04 0.93 0.53 3iecA1 ILE 342 HD13 0.03 -0.02 -0.19 -0.04 0.88 0.66 3iecA1 GLN 343 H -0.06 0.44 -0.24 -0.55 8.47 8.07 3iecA1 GLN 343 HA -0.14 0.07 0.32 -0.75 4.36 3.85 3iecA1 GLN 343 HB2 -0.03 0.05 0.12 -0.04 2.15 2.25 3iecA1 GLN 343 HB3 -0.04 0.08 0.18 -0.04 2.02 2.20 3iecA1 GLN 343 HG2 -0.04 -0.03 -0.18 -0.04 2.40 2.12 3iecA1 GLN 343 HG3 -0.01 -0.01 0.01 -0.04 2.39 2.34 3iecA1 GLN 343 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.91 3iecA1 GLN 343 HE22 0.02 0.01 -0.03 -0.04 7.69 7.64 3iecA1 ASP 344 H -0.06 0.53 -0.02 -0.55 8.40 8.30 3iecA1 ASP 344 HA -0.06 0.05 0.42 -0.75 4.63 4.29 3iecA1 ASP 344 HB2 -0.03 0.06 0.15 -0.04 2.71 2.85 3iecA1 ASP 344 HB3 -0.03 -0.03 0.15 -0.04 2.70 2.74 3iecA1 SER 345 H -0.09 0.55 -0.18 -0.55 8.46 8.19 3iecA1 SER 345 HA -0.08 0.00 0.33 -0.75 4.49 3.99 3iecA1 SER 345 HB2 -0.14 0.15 0.10 -0.04 3.95 4.02 3iecA1 SER 345 HB3 -0.10 -0.24 0.04 -0.04 3.93 3.59 3iecA1 LEU 346 H -0.29 0.57 -0.16 -0.55 8.37 7.94 3iecA1 LEU 346 HA -0.46 0.03 0.52 -0.75 4.35 3.68 3iecA1 LEU 346 HB2 -0.61 0.08 0.17 -0.04 1.64 1.24 3iecA1 LEU 346 HB3 -1.47 -0.02 0.01 -0.04 1.64 0.12 3iecA1 LEU 346 HG -0.49 -0.01 0.05 -0.04 1.64 1.15 3iecA1 LEU 346 HD13 -1.14 -0.01 0.03 -0.04 0.93 -0.23 3iecA1 LEU 346 HD23 -0.32 -0.01 0.02 -0.04 0.89 0.54 3iecA1 VAL 347 H -0.30 0.72 0.05 -0.55 8.24 8.17 3iecA1 VAL 347 HA -0.14 0.05 0.39 -0.75 4.13 3.67 3iecA1 VAL 347 HB -0.07 0.07 0.16 -0.04 2.12 2.23 3iecA1 VAL 347 HG13 0.03 -0.01 -0.03 -0.04 0.97 0.91 3iecA1 VAL 347 HG23 0.05 -0.02 0.04 -0.04 0.95 0.98 3iecA1 GLY 348 H -0.12 0.55 -0.15 -0.55 8.43 8.16 3iecA1 GLY 348 HA2 -0.02 0.04 0.35 -0.51 4.01 3.87 3iecA1 GLY 348 HA3 -0.04 -0.04 0.27 -0.51 4.01 3.69 3iecA1 GLN 349 H -0.16 0.31 -0.79 -0.55 8.47 7.29 3iecA1 GLN 349 HA -0.18 -0.03 0.37 -0.75 4.36 3.77 3iecA1 GLN 349 HB2 0.06 0.05 -0.11 -0.04 2.15 2.11 3iecA1 GLN 349 HB3 0.15 -0.02 0.16 -0.04 2.02 2.27 3iecA1 GLN 349 HG2 -0.01 0.16 -0.02 -0.04 2.40 2.49 3iecA1 GLN 349 HG3 0.08 -0.03 0.00 -0.04 2.39 2.41 3iecA1 GLN 349 HE21 -0.14 -0.16 0.08 -0.04 6.97 6.71 3iecA1 GLN 349 HE22 -0.30 0.87 0.27 -0.04 7.69 8.49 3iecA1 ARG 350 H -0.08 0.43 0.00 -0.55 8.46 8.26 3iecA1 ARG 350 HA 0.08 0.23 0.38 -0.75 4.34 4.28 3iecA1 ARG 350 HB2 -0.02 -0.18 0.11 -0.04 1.90 1.77 3iecA1 ARG 350 HB3 0.04 -0.06 0.03 -0.04 1.80 1.77 3iecA1 ARG 350 HG2 0.01 0.11 -0.07 -0.04 1.67 1.68 3iecA1 ARG 350 HG3 -0.03 0.07 -0.11 -0.04 1.67 1.56 3iecA1 ARG 350 HD2 -0.01 -0.15 -0.04 -0.04 3.22 2.97 3iecA1 ARG 350 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 3iecA1 TYR 351 H -0.16 0.11 -0.18 -0.55 8.29 7.50 3iecA1 TYR 351 HA 0.03 0.07 0.26 -0.75 4.56 4.17 3iecA1 TYR 351 HB2 0.02 0.18 -0.09 -0.04 3.06 3.13 3iecA1 TYR 351 HB3 0.03 -0.19 0.10 -0.04 2.98 2.88 3iecA1 TYR 351 HD2 0.01 0.06 -0.43 -0.04 7.15 6.75 3iecA1 TYR 351 HE2 -0.02 0.19 -0.03 -0.04 6.85 6.95 3iecA1 ASN 352 H 0.04 -0.09 -0.22 -0.55 8.53 7.71 3iecA1 ASN 352 HA 0.10 0.34 0.75 -0.75 4.76 5.20 3iecA1 ASN 352 HB2 0.07 -0.11 0.21 -0.04 2.88 3.00 3iecA1 ASN 352 HB3 0.06 0.20 0.03 -0.04 2.79 3.04 3iecA1 ASN 352 HD21 0.00 0.02 0.03 -0.04 7.03 7.04 3iecA1 ASN 352 HD22 0.03 0.11 0.03 -0.04 7.74 7.87 3iecA1 GLU 353 H 0.10 0.19 0.15 -0.55 8.60 8.49 3iecA1 GLU 353 HA 0.15 0.15 0.25 -0.75 4.29 4.09 3iecA1 GLU 353 HB2 0.15 0.04 0.06 -0.04 2.09 2.30 3iecA1 GLU 353 HB3 0.13 0.03 0.10 -0.04 1.99 2.21 3iecA1 GLU 353 HG2 0.10 -0.06 0.14 -0.04 2.34 2.48 3iecA1 GLU 353 HG3 0.17 0.04 -0.02 -0.04 2.34 2.49 3iecA1 VAL 354 H 0.07 0.06 -0.12 -0.55 8.24 7.70 3iecA1 VAL 354 HA -0.19 0.13 0.37 -0.75 4.13 3.68 3iecA1 VAL 354 HB -0.03 -0.03 0.05 -0.04 2.12 2.06 3iecA1 VAL 354 HG13 -0.17 0.03 -0.22 -0.04 0.97 0.57 3iecA1 VAL 354 HG23 0.20 0.00 0.00 -0.04 0.95 1.11 3iecA1 MET 355 H -0.04 0.00 -0.23 -0.55 8.47 7.66 3iecA1 MET 355 HA -0.11 0.08 0.29 -0.75 4.52 4.03 3iecA1 MET 355 HB2 -0.16 -0.02 -0.04 -0.04 2.15 1.89 3iecA1 MET 355 HB3 -0.08 -0.05 0.09 -0.04 2.03 1.95 3iecA1 MET 355 HG2 -0.23 0.19 -0.17 -0.04 2.63 2.38 3iecA1 MET 355 HG3 -0.18 -0.01 0.01 -0.04 2.56 2.35 3iecA1 MET 355 HE3 -0.97 0.07 -0.02 -0.04 2.10 1.14 3iecA1 ALA 356 H 0.04 0.40 -0.29 -0.55 8.40 8.00 3iecA1 ALA 356 HA 0.08 0.17 0.32 -0.75 4.34 4.16 3iecA1 ALA 356 HB3 0.13 0.01 -0.07 -0.04 1.41 1.44 3iecA1 THR 357 H -0.01 0.49 -0.16 -0.55 8.28 8.05 3iecA1 THR 357 HA -0.20 -0.02 0.42 -0.75 4.39 3.84 3iecA1 THR 357 HB -0.23 0.07 0.14 -0.04 4.32 4.26 3iecA1 THR 357 HG23 0.04 -0.01 -0.12 -0.04 1.22 1.09 3iecA1 TYR 358 H 0.01 0.48 -0.21 -0.55 8.29 8.03 3iecA1 TYR 358 HA -0.08 -0.02 0.29 -0.75 4.56 3.99 3iecA1 TYR 358 HB2 -0.13 -0.04 0.07 -0.04 3.06 2.92 3iecA1 TYR 358 HB3 -0.09 0.14 0.15 -0.04 2.98 3.13 3iecA1 TYR 358 HD2 -0.03 0.02 -0.14 -0.04 7.15 6.95 3iecA1 TYR 358 HE2 0.05 0.04 -0.04 -0.04 6.85 6.85 3iecA1 LEU 359 H 0.10 0.59 -0.06 -0.55 8.37 8.46 3iecA1 LEU 359 HA 0.09 0.03 0.46 -0.75 4.35 4.17 3iecA1 LEU 359 HB2 0.17 0.07 0.14 -0.04 1.64 1.98 3iecA1 LEU 359 HB3 0.30 -0.03 -0.02 -0.04 1.64 1.85 3iecA1 LEU 359 HG 0.09 0.13 0.07 -0.04 1.64 1.89 3iecA1 LEU 359 HD13 0.05 0.02 0.00 -0.04 0.93 0.95 3iecA1 LEU 359 HD23 0.14 -0.02 -0.01 -0.04 0.89 0.97 3iecA1 LEU 360 H -0.15 0.64 -0.10 -0.55 8.37 8.21 3iecA1 LEU 360 HA -0.28 0.02 0.36 -0.75 4.35 3.70 3iecA1 LEU 360 HB2 -0.37 0.06 0.08 -0.04 1.64 1.37 3iecA1 LEU 360 HB3 -0.27 -0.08 -0.02 -0.04 1.64 1.23 3iecA1 LEU 360 HG -0.64 0.09 -0.03 -0.04 1.64 1.01 3iecA1 LEU 360 HD13 -0.60 -0.05 -0.17 -0.04 0.93 0.06 3iecA1 LEU 360 HD23 -1.03 -0.01 -0.10 -0.04 0.89 -0.30 3iecA1 LEU 361 H -0.11 0.48 -0.30 -0.55 8.37 7.90 3iecA1 LEU 361 HA -0.05 0.07 0.58 -0.75 4.35 4.20 3iecA1 LEU 361 HB2 -0.17 0.12 0.11 -0.04 1.64 1.66 3iecA1 LEU 361 HB3 -0.10 -0.11 0.07 -0.04 1.64 1.47 3iecA1 LEU 361 HG -0.05 0.06 -0.00 -0.04 1.64 1.61 3iecA1 LEU 361 HD13 -0.04 -0.04 -0.07 -0.04 0.93 0.74 3iecA1 LEU 361 HD23 -0.01 -0.00 0.00 -0.04 0.89 0.84 3iecA1 GLY 362 H -0.05 0.44 -0.45 -0.55 8.43 7.83 3iecA1 GLY 362 HA2 -0.04 0.05 0.66 -0.51 4.01 4.18 3iecA1 GLY 362 HA3 -0.04 -0.03 0.33 -0.51 4.01 3.76 3iecA1 TYR 363 H 0.09 0.41 -0.46 -0.55 8.29 7.78 3iecA1 TYR 363 HA 0.03 0.17 0.49 -0.75 4.56 4.50 3iecA1 TYR 363 HB2 0.09 0.07 -0.13 -0.04 3.06 3.05 3iecA1 TYR 363 HB3 -0.07 0.14 0.07 -0.04 2.98 3.08 3iecA1 TYR 363 HD2 0.02 0.04 0.03 -0.04 7.15 7.20 3iecA1 TYR 363 HE2 0.09 0.03 0.06 -0.04 6.85 7.00