============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. TYR 28 0.840 49.053 70.207 54.565 -99.200 -91.000 HIS 35 0.900 52.176 64.135 55.147 -99.200 -91.000 PHE 39 1.000 63.096 56.356 56.362 -99.200 -91.000 TYR 40 0.840 67.871 62.027 56.707 -99.200 -91.000 PHE 42 1.000 73.173 61.455 55.135 -99.200 -91.000 HIS 48 0.900 79.397 51.545 46.874 -99.200 -91.000 TYR 65 0.840 36.120 64.891 40.336 -99.200 -91.000 TYR 68 0.840 37.167 76.112 37.166 -99.200 -91.000 TRP 80 1.040 40.173 66.721 34.958 -99.200 -91.000 TRP6 80 1.020 41.603 65.030 34.122 -99.200 -91.000 PHE 84 1.000 47.975 63.300 41.612 -99.200 -91.000 TYR 101 0.840 67.512 56.735 38.018 -99.200 -91.000 TYR 102 0.840 62.110 49.986 41.942 -99.200 -91.000 TYR 112 0.840 47.427 39.138 17.380 -99.200 -91.000 TYR 118 0.840 39.618 26.505 7.206 -99.200 -91.000 PHE 120 1.000 31.750 19.897 6.934 -99.200 -91.000 HIS 144 0.900 43.465 38.783 13.149 -99.200 -91.000 TYR 148 0.840 45.135 47.011 24.943 -99.200 -91.000 PHE 153 1.000 45.634 59.439 37.826 -99.200 -91.000 TRP 167 1.040 59.998 58.249 39.822 -99.200 -91.000 TRP6 167 1.020 61.684 58.994 41.304 -99.200 -91.000 PHE 171 1.000 42.359 60.253 33.236 -99.200 -91.000 TRP 179 1.040 27.746 53.752 29.722 -99.200 -91.000 TRP6 179 1.020 26.407 54.507 27.919 -99.200 -91.000 TYR 182 0.840 33.722 58.152 28.004 -99.200 -91.000 TRP 187 1.040 34.482 66.069 20.010 -99.200 -91.000 TRP6 187 1.020 34.245 67.799 21.610 -99.200 -91.000 TYR 191 0.840 25.344 62.539 24.488 -99.200 -91.000 PHE 196 1.000 36.981 63.390 35.276 -99.200 -91.000 PHE 210 1.000 31.286 69.271 36.442 -99.200 -91.000 PHE 224 1.000 51.396 59.176 43.318 -99.200 -91.000 PHE 228 1.000 57.195 58.472 42.723 -99.200 -91.000 TYR 249 0.840 56.423 65.713 47.180 -99.200 -91.000 TYR 256 0.840 34.469 66.831 31.781 -99.200 -91.000 HIS 259 0.900 28.462 73.292 26.006 -99.200 -91.000 TRP 260 1.040 20.356 72.012 28.250 -99.200 -91.000 TRP6 260 1.020 20.036 69.699 28.616 -99.200 -91.000 TRP 265 1.040 23.665 67.917 31.154 -99.200 -91.000 TRP6 265 1.020 24.212 70.107 31.861 -99.200 -91.000 TRP 274 1.040 43.873 76.741 36.970 -99.200 -91.000 TRP6 274 1.020 41.883 75.594 36.422 -99.200 -91.000 TYR 282 0.840 63.908 68.525 51.904 -99.200 -91.000 TRP 286 1.040 77.113 64.427 51.053 -99.200 -91.000 TRP6 286 1.020 76.076 62.443 50.290 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3m4eE1 ALA 1 HA 0.00 0.01 0.18 -0.75 4.34 3.77 3m4eE1 ALA 1 HB3 0.00 -0.01 0.04 -0.04 1.41 1.39 3m4eE1 ASP 2 H -0.00 0.11 0.08 -0.55 8.40 8.04 3m4eE1 ASP 2 HA 0.00 0.10 0.30 -0.75 4.63 4.28 3m4eE1 ASP 2 HB2 -0.00 -0.10 0.03 -0.04 2.71 2.60 3m4eE1 ASP 2 HB3 0.00 0.18 -0.20 -0.04 2.70 2.64 3m4eE1 SER 3 H 0.00 0.03 -0.23 -0.55 8.46 7.71 3m4eE1 SER 3 HA 0.00 0.14 0.35 -0.75 4.49 4.22 3m4eE1 SER 3 HB2 0.00 0.02 0.07 -0.04 3.95 4.00 3m4eE1 SER 3 HB3 0.00 -0.07 0.08 -0.04 3.93 3.89 3m4eE1 ASP 4 H 0.00 0.49 -0.39 -0.55 8.40 7.96 3m4eE1 ASP 4 HA 0.00 0.05 0.55 -0.75 4.63 4.48 3m4eE1 ASP 4 HB2 0.01 0.34 0.11 -0.04 2.71 3.12 3m4eE1 ASP 4 HB3 0.01 -0.05 0.07 -0.04 2.70 2.69 3m4eE1 ILE 5 H 0.00 0.39 -0.32 -0.55 8.25 7.77 3m4eE1 ILE 5 HA 0.00 0.21 0.90 -0.75 4.18 4.55 3m4eE1 ILE 5 HB 0.00 -0.03 0.18 -0.04 1.89 2.00 3m4eE1 ILE 5 HG12 0.00 0.10 -0.05 -0.04 1.49 1.50 3m4eE1 ILE 5 HG13 0.00 0.03 0.02 -0.04 1.21 1.23 3m4eE1 ILE 5 HG23 0.01 -0.00 -0.12 -0.04 0.93 0.77 3m4eE1 ILE 5 HD13 0.01 -0.03 -0.05 -0.04 0.88 0.77 3m4eE1 ASN 6 H 0.00 0.27 -0.37 -0.55 8.53 7.89 3m4eE1 ASN 6 HA 0.00 0.03 0.25 -0.75 4.76 4.29 3m4eE1 ASN 6 HB2 0.00 0.14 -0.11 -0.04 2.88 2.87 3m4eE1 ASN 6 HB3 0.00 -0.05 0.17 -0.04 2.79 2.87 3m4eE1 ASN 6 HD21 0.00 -0.01 -0.01 -0.04 7.03 6.97 3m4eE1 ASN 6 HD22 0.00 -0.03 0.02 -0.04 7.74 7.69 3m4eE1 ILE 7 H 0.00 0.49 -0.28 -0.55 8.25 7.91 3m4eE1 ILE 7 HA 0.00 0.17 0.96 -0.75 4.18 4.55 3m4eE1 ILE 7 HB 0.00 -0.05 0.01 -0.04 1.89 1.81 3m4eE1 ILE 7 HG12 0.00 -0.01 -0.06 -0.04 1.49 1.38 3m4eE1 ILE 7 HG13 0.00 0.32 -0.26 -0.04 1.21 1.23 3m4eE1 ILE 7 HG23 0.00 0.03 -0.10 -0.04 0.93 0.81 3m4eE1 ILE 7 HD13 0.00 -0.03 -0.03 -0.04 0.88 0.79 3m4eE1 LYS 8 H 0.00 0.16 0.09 -0.55 8.42 8.12 3m4eE1 LYS 8 HA 0.00 0.01 0.35 -0.75 4.32 3.92 3m4eE1 LYS 8 HB2 0.00 0.04 0.11 -0.04 1.87 1.99 3m4eE1 LYS 8 HB3 0.00 -0.02 0.10 -0.04 1.79 1.83 3m4eE1 LYS 8 HG2 -0.00 0.16 -0.20 -0.04 1.46 1.38 3m4eE1 LYS 8 HG3 0.00 -0.03 0.04 -0.04 1.46 1.42 3m4eE1 LYS 8 HD2 0.00 -0.00 0.01 -0.04 1.69 1.65 3m4eE1 LYS 8 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 3m4eE1 LYS 8 HE2 -0.00 0.06 -0.04 -0.04 2.99 2.97 3m4eE1 LYS 8 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 3m4eE1 THR 9 H -0.00 0.12 0.16 -0.55 8.28 8.01 3m4eE1 THR 9 HA -0.00 -0.06 0.41 -0.75 4.39 3.99 3m4eE1 THR 9 HB -0.00 0.04 0.09 -0.04 4.32 4.41 3m4eE1 THR 9 HG23 -0.00 0.00 -0.02 -0.04 1.22 1.16 3m4eE1 GLY 10 H -0.01 0.07 0.17 -0.55 8.43 8.12 3m4eE1 GLY 10 HA2 -0.01 -0.01 0.36 -0.51 4.01 3.84 3m4eE1 GLY 10 HA3 -0.01 0.18 0.52 -0.51 4.01 4.20 3m4eE1 THR 11 H -0.00 0.46 -0.53 -0.55 8.28 7.66 3m4eE1 THR 11 HA -0.00 0.05 0.26 -0.75 4.39 3.95 3m4eE1 THR 11 HB 0.00 -0.06 0.02 -0.04 4.32 4.25 3m4eE1 THR 11 HG23 0.00 -0.00 -0.13 -0.04 1.22 1.05 3m4eE1 THR 12 H -0.00 -0.02 -0.25 -0.55 8.28 7.45 3m4eE1 THR 12 HA 0.00 0.27 0.80 -0.75 4.39 4.71 3m4eE1 THR 12 HB 0.00 0.03 0.13 -0.04 4.32 4.44 3m4eE1 THR 12 HG23 0.00 0.00 -0.06 -0.04 1.22 1.12 3m4eE1 ASP 13 H -0.01 0.46 -0.30 -0.55 8.40 7.99 3m4eE1 ASP 13 HA -0.04 0.06 0.57 -0.75 4.63 4.47 3m4eE1 ASP 13 HB2 -0.02 0.11 0.05 -0.04 2.71 2.81 3m4eE1 ASP 13 HB3 -0.03 0.06 0.05 -0.04 2.70 2.74 3m4eE1 ILE 14 H -0.08 0.10 0.16 -0.55 8.25 7.89 3m4eE1 ILE 14 HA -0.09 0.15 0.68 -0.75 4.18 4.16 3m4eE1 ILE 14 HB -0.15 -0.02 0.07 -0.04 1.89 1.76 3m4eE1 ILE 14 HG12 -0.56 0.02 -0.03 -0.04 1.49 0.88 3m4eE1 ILE 14 HG13 -0.24 0.05 -0.09 -0.04 1.21 0.90 3m4eE1 ILE 14 HG23 -0.15 -0.00 -0.11 -0.04 0.93 0.63 3m4eE1 ILE 14 HD13 -0.64 0.00 -0.02 -0.04 0.88 0.18 3m4eE1 GLY 15 H -0.03 0.15 0.07 -0.55 8.43 8.08 3m4eE1 GLY 15 HA2 0.01 -0.02 0.24 -0.51 4.01 3.73 3m4eE1 GLY 15 HA3 -0.00 0.24 0.85 -0.51 4.01 4.59 3m4eE1 SER 16 H -0.01 0.15 -0.17 -0.55 8.46 7.89 3m4eE1 SER 16 HA 0.01 0.03 0.37 -0.75 4.49 4.13 3m4eE1 SER 16 HB2 0.01 0.00 -0.01 -0.04 3.95 3.91 3m4eE1 SER 16 HB3 0.00 0.05 0.02 -0.04 3.93 3.96 3m4eE1 ASN 17 H 0.01 0.11 0.16 -0.55 8.53 8.26 3m4eE1 ASN 17 HA 0.01 0.00 0.33 -0.75 4.76 4.35 3m4eE1 ASN 17 HB2 0.01 0.05 -0.35 -0.04 2.88 2.55 3m4eE1 ASN 17 HB3 0.02 0.00 0.25 -0.04 2.79 3.02 3m4eE1 ASN 17 HD21 0.01 0.01 -0.02 -0.04 7.03 6.99 3m4eE1 ASN 17 HD22 0.01 -0.01 -0.12 -0.04 7.74 7.58 3m4eE1 THR 18 H 0.02 0.24 -0.13 -0.55 8.28 7.87 3m4eE1 THR 18 HA 0.03 0.17 0.95 -0.75 4.39 4.79 3m4eE1 THR 18 HB 0.04 0.05 -0.13 -0.04 4.32 4.24 3m4eE1 THR 18 HG23 0.06 0.02 -0.31 -0.04 1.22 0.94 3m4eE1 THR 19 H 0.03 0.19 0.11 -0.55 8.28 8.07 3m4eE1 THR 19 HA 0.03 0.07 0.67 -0.75 4.39 4.40 3m4eE1 THR 19 HB 0.03 0.00 0.18 -0.04 4.32 4.49 3m4eE1 THR 19 HG23 0.02 0.01 -0.11 -0.04 1.22 1.10 3m4eE1 VAL 20 H 0.03 0.15 0.19 -0.55 8.24 8.06 3m4eE1 VAL 20 HA 0.08 0.24 0.82 -0.75 4.13 4.52 3m4eE1 VAL 20 HB 0.04 -0.05 0.09 -0.04 2.12 2.16 3m4eE1 VAL 20 HG13 0.05 0.03 -0.23 -0.04 0.97 0.77 3m4eE1 VAL 20 HG23 0.04 0.02 -0.06 -0.04 0.95 0.91 3m4eE1 LYS 21 H 0.13 0.43 0.33 -0.55 8.42 8.75 3m4eE1 LYS 21 HA 0.03 0.12 0.93 -0.75 4.32 4.64 3m4eE1 LYS 21 HB2 0.14 -0.08 0.29 -0.04 1.87 2.18 3m4eE1 LYS 21 HB3 0.07 0.14 0.14 -0.04 1.79 2.09 3m4eE1 LYS 21 HG2 0.04 0.00 -0.07 -0.04 1.46 1.39 3m4eE1 LYS 21 HG3 -0.02 0.09 0.06 -0.04 1.46 1.55 3m4eE1 LYS 21 HD2 0.01 0.02 0.07 -0.04 1.69 1.75 3m4eE1 LYS 21 HD3 0.02 0.05 -0.10 -0.04 1.68 1.61 3m4eE1 LYS 21 HE2 0.01 -0.03 -0.08 -0.04 2.99 2.85 3m4eE1 LYS 21 HE3 -0.01 0.03 0.00 -0.04 2.99 2.98 3m4eE1 THR 22 H -0.07 0.19 0.23 -0.55 8.28 8.08 3m4eE1 THR 22 HA -0.41 0.27 1.13 -0.75 4.39 4.62 3m4eE1 THR 22 HB -0.60 0.07 0.16 -0.04 4.32 3.91 3m4eE1 THR 22 HG23 -0.05 -0.02 -0.16 -0.04 1.22 0.95 3m4eE1 GLY 23 H -1.32 0.52 0.36 -0.55 8.43 7.44 3m4eE1 GLY 23 HA2 -0.37 0.10 0.69 -0.51 4.01 3.92 3m4eE1 GLY 23 HA3 -0.89 0.04 0.32 -0.51 4.01 2.96 3m4eE1 ASP 24 H -0.08 0.25 0.24 -0.55 8.40 8.26 3m4eE1 ASP 24 HA 0.02 0.34 1.06 -0.75 4.63 5.29 3m4eE1 ASP 24 HB2 0.04 -0.04 0.09 -0.04 2.71 2.75 3m4eE1 ASP 24 HB3 0.06 -0.02 -0.04 -0.04 2.70 2.66 3m4eE1 LEU 25 H 0.08 0.54 0.26 -0.55 8.37 8.71 3m4eE1 LEU 25 HA 0.09 0.12 0.84 -0.75 4.35 4.65 3m4eE1 LEU 25 HB2 0.16 0.01 -0.00 -0.04 1.64 1.77 3m4eE1 LEU 25 HB3 0.23 -0.00 -0.07 -0.04 1.64 1.76 3m4eE1 LEU 25 HG 0.15 -0.06 -0.06 -0.04 1.64 1.64 3m4eE1 LEU 25 HD13 0.15 0.00 -0.02 -0.04 0.93 1.02 3m4eE1 LEU 25 HD23 0.20 0.00 -0.35 -0.04 0.89 0.70 3m4eE1 VAL 26 H 0.06 0.19 0.16 -0.55 8.24 8.09 3m4eE1 VAL 26 HA -0.03 0.34 1.22 -0.75 4.13 4.92 3m4eE1 VAL 26 HB 0.06 -0.02 0.08 -0.04 2.12 2.19 3m4eE1 VAL 26 HG13 0.05 -0.00 -0.20 -0.04 0.97 0.77 3m4eE1 VAL 26 HG23 0.04 -0.01 -0.15 -0.04 0.95 0.78 3m4eE1 THR 27 H -0.08 0.88 0.36 -0.55 8.28 8.89 3m4eE1 THR 27 HA 0.03 0.14 0.94 -0.75 4.39 4.74 3m4eE1 THR 27 HB -0.06 -0.02 0.05 -0.04 4.32 4.25 3m4eE1 THR 27 HG23 -0.05 -0.01 -0.19 -0.04 1.22 0.93 3m4eE1 TYR 28 H 0.14 0.19 0.16 -0.55 8.29 8.24 3m4eE1 TYR 28 HA 0.03 0.34 1.24 -0.75 4.56 5.42 3m4eE1 TYR 28 HB2 0.12 -0.01 0.01 -0.04 3.06 3.13 3m4eE1 TYR 28 HB3 0.04 -0.02 0.13 -0.04 2.98 3.08 3m4eE1 TYR 28 HD2 0.08 -0.01 -0.18 -0.04 7.15 7.00 3m4eE1 TYR 28 HE2 0.04 0.02 -0.22 -0.04 6.85 6.65 3m4eE1 ASP 29 H -0.42 0.87 0.28 -0.55 8.40 8.59 3m4eE1 ASP 29 HA -0.22 0.12 0.84 -0.75 4.63 4.62 3m4eE1 ASP 29 HB2 -0.13 0.09 0.01 -0.04 2.71 2.63 3m4eE1 ASP 29 HB3 -0.18 0.03 0.20 -0.04 2.70 2.72 3m4eE1 LYS 30 H -0.26 0.27 0.09 -0.55 8.42 7.97 3m4eE1 LYS 30 HA -0.32 0.10 0.39 -0.75 4.32 3.74 3m4eE1 LYS 30 HB2 -0.04 -0.05 0.13 -0.04 1.87 1.88 3m4eE1 LYS 30 HB3 0.04 0.07 0.02 -0.04 1.79 1.88 3m4eE1 LYS 30 HG2 0.26 0.02 0.01 -0.04 1.46 1.71 3m4eE1 LYS 30 HG3 -0.00 0.04 0.09 -0.04 1.46 1.54 3m4eE1 LYS 30 HD2 0.03 -0.01 0.05 -0.04 1.69 1.72 3m4eE1 LYS 30 HD3 0.07 0.02 0.02 -0.04 1.68 1.75 3m4eE1 LYS 30 HE2 0.13 -0.00 0.02 -0.04 2.99 3.10 3m4eE1 LYS 30 HE3 0.08 0.02 0.05 -0.04 2.99 3.10 3m4eE1 GLU 31 H -0.09 0.08 -0.01 -0.55 8.60 8.04 3m4eE1 GLU 31 HA -0.03 0.10 0.38 -0.75 4.29 3.99 3m4eE1 GLU 31 HB2 -0.03 -0.01 0.12 -0.04 2.09 2.12 3m4eE1 GLU 31 HB3 -0.05 -0.05 0.06 -0.04 1.99 1.91 3m4eE1 GLU 31 HG2 -0.02 0.04 -0.17 -0.04 2.34 2.15 3m4eE1 GLU 31 HG3 -0.02 0.03 0.05 -0.04 2.34 2.35 3m4eE1 ASN 32 H -0.10 -0.03 -0.43 -0.55 8.53 7.43 3m4eE1 ASN 32 HA -0.01 0.21 0.72 -0.75 4.76 4.93 3m4eE1 ASN 32 HB2 -0.04 -0.07 -0.07 -0.04 2.88 2.67 3m4eE1 ASN 32 HB3 0.03 0.06 -0.06 -0.04 2.79 2.78 3m4eE1 ASN 32 HD21 -0.00 0.08 -0.08 -0.04 7.03 6.98 3m4eE1 ASN 32 HD22 -0.03 -0.07 -0.08 -0.04 7.74 7.52 3m4eE1 GLY 33 H -0.13 0.17 -0.27 -0.55 8.43 7.65 3m4eE1 GLY 33 HA2 0.02 -0.05 0.34 -0.51 4.01 3.81 3m4eE1 GLY 33 HA3 0.07 0.04 0.40 -0.51 4.01 4.02 3m4eE1 MET 34 H -0.26 0.36 0.08 -0.55 8.47 8.10 3m4eE1 MET 34 HA 0.18 0.30 1.12 -0.75 4.52 5.36 3m4eE1 MET 34 HB2 -0.01 -0.14 0.01 -0.04 2.15 1.97 3m4eE1 MET 34 HB3 0.10 0.02 -0.13 -0.04 2.03 1.98 3m4eE1 MET 34 HG2 0.23 0.01 -0.04 -0.04 2.63 2.79 3m4eE1 MET 34 HG3 0.11 0.24 -0.59 -0.04 2.56 2.28 3m4eE1 MET 34 HE3 0.15 0.05 -0.21 -0.04 2.10 2.05 3m4eE1 HIS 35 H 0.29 0.75 0.30 -0.55 8.41 9.21 3m4eE1 HIS 35 HA 0.30 0.05 0.79 -0.75 4.63 5.02 3m4eE1 HIS 35 HB2 0.14 0.02 0.08 -0.04 3.26 3.45 3m4eE1 HIS 35 HB3 0.08 -0.04 0.31 -0.04 3.20 3.51 3m4eE1 HIS 35 HD2 0.05 -0.02 -0.09 -0.04 6.97 6.86 3m4eE1 HIS 35 HE1 -0.02 -0.00 -0.10 -0.04 7.75 7.59 3m4eE1 LYS 36 H -0.14 0.89 0.36 -0.55 8.42 8.98 3m4eE1 LYS 36 HA -0.31 0.24 0.94 -0.75 4.32 4.43 3m4eE1 LYS 36 HB2 -0.23 -0.03 0.12 -0.04 1.87 1.69 3m4eE1 LYS 36 HB3 -0.59 -0.00 -0.06 -0.04 1.79 1.09 3m4eE1 LYS 36 HG2 -0.64 0.04 -0.31 -0.04 1.46 0.52 3m4eE1 LYS 36 HG3 -0.21 0.09 -0.19 -0.04 1.46 1.11 3m4eE1 LYS 36 HD2 -0.66 0.02 -0.12 -0.04 1.69 0.88 3m4eE1 LYS 36 HD3 -0.22 -0.01 -0.09 -0.04 1.68 1.32 3m4eE1 LYS 36 HE2 -0.14 -0.03 -0.16 -0.04 2.99 2.63 3m4eE1 LYS 36 HE3 -0.16 -0.03 -0.14 -0.04 2.99 2.63 3m4eE1 LYS 37 H -0.09 0.39 -0.04 -0.55 8.42 8.12 3m4eE1 LYS 37 HA -0.07 0.33 1.09 -0.75 4.32 4.92 3m4eE1 LYS 37 HB2 -0.25 -0.02 -0.26 -0.04 1.87 1.31 3m4eE1 LYS 37 HB3 -0.06 -0.09 -0.08 -0.04 1.79 1.52 3m4eE1 LYS 37 HG2 0.02 0.04 -0.12 -0.04 1.46 1.35 3m4eE1 LYS 37 HG3 0.02 -0.03 -0.13 -0.04 1.46 1.29 3m4eE1 LYS 37 HD2 0.05 -0.02 -0.88 -0.04 1.69 0.80 3m4eE1 LYS 37 HD3 0.13 0.09 -0.49 -0.04 1.68 1.37 3m4eE1 LYS 37 HE2 -0.00 -0.06 -0.09 -0.04 2.99 2.79 3m4eE1 LYS 37 HE3 0.04 0.03 -0.15 -0.04 2.99 2.87 3m4eE1 VAL 38 H 0.03 0.64 0.30 -0.55 8.24 8.66 3m4eE1 VAL 38 HA 0.02 0.31 0.99 -0.75 4.13 4.69 3m4eE1 VAL 38 HB -0.06 -0.02 0.09 -0.04 2.12 2.09 3m4eE1 VAL 38 HG13 -0.12 -0.02 -0.31 -0.04 0.97 0.49 3m4eE1 VAL 38 HG23 -0.36 -0.00 -0.20 -0.04 0.95 0.35 3m4eE1 PHE 39 H 0.13 0.76 0.30 -0.55 8.34 8.98 3m4eE1 PHE 39 HA -0.06 0.31 1.13 -0.75 4.62 5.25 3m4eE1 PHE 39 HB2 -0.05 -0.04 0.01 -0.04 3.15 3.03 3m4eE1 PHE 39 HB3 -0.04 -0.03 0.21 -0.04 3.06 3.16 3m4eE1 PHE 39 HD2 -0.06 -0.06 -0.08 -0.04 7.28 7.04 3m4eE1 PHE 39 HE2 -0.07 -0.04 -0.11 -0.04 7.38 7.11 3m4eE1 PHE 39 HZ -0.08 -0.03 -0.06 -0.04 7.32 7.11 3m4eE1 TYR 40 H -0.66 0.49 0.26 -0.55 8.29 7.83 3m4eE1 TYR 40 HA -0.23 0.43 1.26 -0.75 4.56 5.27 3m4eE1 TYR 40 HB2 -0.38 -0.01 -0.02 -0.04 3.06 2.60 3m4eE1 TYR 40 HB3 -0.25 -0.06 -0.14 -0.04 2.98 2.49 3m4eE1 TYR 40 HD2 -0.20 0.03 -0.30 -0.04 7.15 6.64 3m4eE1 TYR 40 HE2 0.11 0.12 -0.23 -0.04 6.85 6.81 3m4eE1 SER 41 H -0.12 0.40 0.29 -0.55 8.46 8.49 3m4eE1 SER 41 HA -0.12 0.26 0.83 -0.75 4.49 4.71 3m4eE1 SER 41 HB2 -0.01 -0.09 0.07 -0.04 3.95 3.88 3m4eE1 SER 41 HB3 0.00 0.02 -0.11 -0.04 3.93 3.80 3m4eE1 PHE 42 H 0.25 0.83 0.31 -0.55 8.34 9.17 3m4eE1 PHE 42 HA 0.07 0.25 1.01 -0.75 4.62 5.19 3m4eE1 PHE 42 HB2 0.05 0.04 0.29 -0.04 3.15 3.49 3m4eE1 PHE 42 HB3 0.08 0.00 0.05 -0.04 3.06 3.15 3m4eE1 PHE 42 HD2 0.11 0.13 -0.11 -0.04 7.28 7.36 3m4eE1 PHE 42 HE2 -0.74 -0.09 -0.39 -0.04 7.38 6.12 3m4eE1 PHE 42 HZ -0.57 -0.02 -0.33 -0.04 7.32 6.37 3m4eE1 ILE 43 H 0.19 0.72 0.22 -0.55 8.25 8.83 3m4eE1 ILE 43 HA 0.12 0.17 0.86 -0.75 4.18 4.58 3m4eE1 ILE 43 HB 0.09 -0.03 0.13 -0.04 1.89 2.04 3m4eE1 ILE 43 HG12 0.06 0.06 -0.23 -0.04 1.49 1.33 3m4eE1 ILE 43 HG13 0.07 -0.02 -0.55 -0.04 1.21 0.67 3m4eE1 ILE 43 HG23 0.05 -0.01 -0.15 -0.04 0.93 0.78 3m4eE1 ILE 43 HD13 0.03 -0.00 -0.15 -0.04 0.88 0.73 3m4eE1 ASP 44 H 0.13 0.31 -0.04 -0.55 8.40 8.25 3m4eE1 ASP 44 HA 0.16 0.14 0.87 -0.75 4.63 5.05 3m4eE1 ASP 44 HB2 0.17 0.02 0.05 -0.04 2.71 2.91 3m4eE1 ASP 44 HB3 0.10 0.04 0.21 -0.04 2.70 3.01 3m4eE1 ASP 45 H 0.11 0.27 -0.17 -0.55 8.40 8.07 3m4eE1 ASP 45 HA 0.06 0.14 0.58 -0.75 4.63 4.65 3m4eE1 ASP 45 HB2 0.04 -0.03 -0.01 -0.04 2.71 2.67 3m4eE1 ASP 45 HB3 0.08 0.06 0.14 -0.04 2.70 2.93 3m4eE1 LYS 46 H 0.05 0.23 0.18 -0.55 8.42 8.33 3m4eE1 LYS 46 HA 0.05 0.17 0.35 -0.75 4.32 4.14 3m4eE1 LYS 46 HB2 0.03 -0.00 0.10 -0.04 1.87 1.96 3m4eE1 LYS 46 HB3 0.03 0.01 0.11 -0.04 1.79 1.90 3m4eE1 LYS 46 HG2 0.04 0.07 0.12 -0.04 1.46 1.65 3m4eE1 LYS 46 HG3 0.03 -0.01 0.06 -0.04 1.46 1.50 3m4eE1 LYS 46 HD2 0.03 -0.01 0.00 -0.04 1.69 1.67 3m4eE1 LYS 46 HD3 0.04 0.00 -0.21 -0.04 1.68 1.47 3m4eE1 LYS 46 HE2 0.04 -0.02 -0.03 -0.04 2.99 2.94 3m4eE1 LYS 46 HE3 0.05 0.10 0.01 -0.04 2.99 3.11 3m4eE1 ASN 47 H 0.06 0.03 -0.36 -0.55 8.53 7.72 3m4eE1 ASN 47 HA 0.04 0.18 0.71 -0.75 4.76 4.94 3m4eE1 ASN 47 HB2 0.04 -0.02 -0.00 -0.04 2.88 2.86 3m4eE1 ASN 47 HB3 0.04 0.02 0.12 -0.04 2.79 2.93 3m4eE1 ASN 47 HD21 0.02 -0.00 -0.04 -0.04 7.03 6.97 3m4eE1 ASN 47 HD22 0.02 0.01 -0.03 -0.04 7.74 7.70 3m4eE1 HIS 48 H 0.13 0.44 -0.29 -0.55 8.41 8.15 3m4eE1 HIS 48 HA 0.01 0.12 0.80 -0.75 4.63 4.80 3m4eE1 HIS 48 HB2 0.02 -0.13 0.02 -0.04 3.26 3.14 3m4eE1 HIS 48 HB3 0.02 0.23 0.16 -0.04 3.20 3.57 3m4eE1 HIS 48 HD2 0.03 0.22 -0.02 -0.04 6.97 7.16 3m4eE1 HIS 48 HE1 0.00 0.02 -0.00 -0.04 7.75 7.73 3m4eE1 ASN 49 H -0.39 0.13 0.10 -0.55 8.53 7.83 3m4eE1 ASN 49 HA -0.09 0.15 0.38 -0.75 4.76 4.44 3m4eE1 ASN 49 HB2 -0.10 -0.01 0.14 -0.04 2.88 2.87 3m4eE1 ASN 49 HB3 -0.12 0.02 0.10 -0.04 2.79 2.74 3m4eE1 ASN 49 HD21 -0.11 0.00 -0.05 -0.04 7.03 6.84 3m4eE1 ASN 49 HD22 -0.09 -0.00 0.01 -0.04 7.74 7.61 3m4eE1 LYS 50 H -0.30 0.14 -0.51 -0.55 8.42 7.20 3m4eE1 LYS 50 HA -0.10 0.06 0.67 -0.75 4.32 4.20 3m4eE1 LYS 50 HB2 -0.16 -0.08 -0.13 -0.04 1.87 1.46 3m4eE1 LYS 50 HB3 -0.11 0.05 0.06 -0.04 1.79 1.75 3m4eE1 LYS 50 HG2 -0.13 -0.06 -0.04 -0.04 1.46 1.19 3m4eE1 LYS 50 HG3 -0.16 0.04 -0.64 -0.04 1.46 0.66 3m4eE1 LYS 50 HD2 -0.10 -0.02 -0.15 -0.04 1.69 1.37 3m4eE1 LYS 50 HD3 -0.11 -0.06 -0.25 -0.04 1.68 1.22 3m4eE1 LYS 50 HE2 -0.09 -0.03 -0.08 -0.04 2.99 2.74 3m4eE1 LYS 50 HE3 -0.10 0.00 -0.09 -0.04 2.99 2.76 3m4eE1 LYS 51 H -0.09 0.49 0.31 -0.55 8.42 8.57 3m4eE1 LYS 51 HA 0.16 0.10 0.70 -0.75 4.32 4.53 3m4eE1 LYS 51 HB2 -0.09 -0.07 0.05 -0.04 1.87 1.72 3m4eE1 LYS 51 HB3 0.41 0.03 0.04 -0.04 1.79 2.22 3m4eE1 LYS 51 HG2 0.11 0.02 0.01 -0.04 1.46 1.55 3m4eE1 LYS 51 HG3 -0.02 -0.03 0.01 -0.04 1.46 1.38 3m4eE1 LYS 51 HD2 0.04 -0.07 -0.11 -0.04 1.69 1.52 3m4eE1 LYS 51 HD3 0.36 0.08 -0.01 -0.04 1.68 2.07 3m4eE1 LYS 51 HE2 0.08 0.01 -0.01 -0.04 2.99 3.03 3m4eE1 LYS 51 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.88 3m4eE1 LEU 52 H 0.28 0.44 0.29 -0.55 8.37 8.83 3m4eE1 LEU 52 HA 0.27 0.36 1.10 -0.75 4.35 5.33 3m4eE1 LEU 52 HB2 0.14 -0.02 0.12 -0.04 1.64 1.83 3m4eE1 LEU 52 HB3 0.13 -0.02 -0.02 -0.04 1.64 1.69 3m4eE1 LEU 52 HG 0.19 0.03 -0.10 -0.04 1.64 1.72 3m4eE1 LEU 52 HD13 0.05 -0.02 -0.09 -0.04 0.93 0.83 3m4eE1 LEU 52 HD23 0.19 0.05 -0.29 -0.04 0.89 0.80 3m4eE1 LEU 53 H 0.24 0.55 0.30 -0.55 8.37 8.91 3m4eE1 LEU 53 HA -0.29 0.29 0.92 -0.75 4.35 4.51 3m4eE1 LEU 53 HB2 -0.76 -0.00 -0.14 -0.04 1.64 0.70 3m4eE1 LEU 53 HB3 -0.04 -0.02 0.07 -0.04 1.64 1.61 3m4eE1 LEU 53 HG -0.33 0.00 -0.43 -0.04 1.64 0.84 3m4eE1 LEU 53 HD13 -1.48 0.02 -0.22 -0.04 0.93 -0.80 3m4eE1 LEU 53 HD23 -0.57 -0.02 -0.21 -0.04 0.89 0.06 3m4eE1 VAL 54 H -0.10 0.68 0.32 -0.55 8.24 8.59 3m4eE1 VAL 54 HA 0.04 0.23 1.02 -0.75 4.13 4.67 3m4eE1 VAL 54 HB 0.02 -0.04 0.16 -0.04 2.12 2.22 3m4eE1 VAL 54 HG13 0.08 -0.00 -0.18 -0.04 0.97 0.82 3m4eE1 VAL 54 HG23 0.04 0.00 -0.10 -0.04 0.95 0.85 3m4eE1 ILE 55 H 0.06 0.88 0.31 -0.55 8.25 8.95 3m4eE1 ILE 55 HA 0.00 0.18 0.98 -0.75 4.18 4.59 3m4eE1 ILE 55 HB 0.06 -0.02 0.09 -0.04 1.89 1.99 3m4eE1 ILE 55 HG12 -0.15 -0.00 -0.23 -0.04 1.49 1.07 3m4eE1 ILE 55 HG13 -0.09 -0.02 -0.39 -0.04 1.21 0.67 3m4eE1 ILE 55 HG23 -0.03 -0.01 -0.30 -0.04 0.93 0.54 3m4eE1 ILE 55 HD13 -0.08 -0.00 -0.20 -0.04 0.88 0.55 3m4eE1 ARG 56 H 0.10 0.81 0.28 -0.55 8.46 9.08 3m4eE1 ARG 56 HA 0.06 0.31 1.05 -0.75 4.34 5.01 3m4eE1 ARG 56 HB2 0.19 -0.02 0.22 -0.04 1.90 2.25 3m4eE1 ARG 56 HB3 0.03 0.03 -0.05 -0.04 1.80 1.77 3m4eE1 ARG 56 HG2 0.09 -0.03 -0.15 -0.04 1.67 1.53 3m4eE1 ARG 56 HG3 0.17 0.03 -0.11 -0.04 1.67 1.72 3m4eE1 ARG 56 HD2 0.06 -0.02 -0.08 -0.04 3.22 3.14 3m4eE1 ARG 56 HD3 -0.00 0.03 -0.12 -0.04 3.22 3.09 3m4eE1 THR 57 H 0.02 0.53 0.22 -0.55 8.28 8.50 3m4eE1 THR 57 HA 0.09 0.15 0.81 -0.75 4.39 4.69 3m4eE1 THR 57 HB 0.23 0.05 -0.03 -0.04 4.32 4.54 3m4eE1 THR 57 HG23 0.19 -0.01 -0.16 -0.04 1.22 1.19 3m4eE1 LYS 58 H 0.04 0.69 0.25 -0.55 8.42 8.85 3m4eE1 LYS 58 HA -0.19 0.48 0.81 -0.75 4.32 4.66 3m4eE1 LYS 58 HB2 -0.04 -0.07 0.09 -0.04 1.87 1.82 3m4eE1 LYS 58 HB3 -0.11 -0.01 0.20 -0.04 1.79 1.83 3m4eE1 LYS 58 HG2 -0.17 0.11 -0.14 -0.04 1.46 1.21 3m4eE1 LYS 58 HG3 -0.06 -0.08 -0.55 -0.04 1.46 0.73 3m4eE1 LYS 58 HD2 -0.11 -0.03 -0.11 -0.04 1.69 1.39 3m4eE1 LYS 58 HD3 -0.09 -0.04 -0.08 -0.04 1.68 1.43 3m4eE1 LYS 58 HE2 -0.12 0.00 0.01 -0.04 2.99 2.83 3m4eE1 LYS 58 HE3 -0.16 0.04 -0.01 -0.04 2.99 2.83 3m4eE1 GLY 59 H -0.04 0.06 0.15 -0.55 8.43 8.06 3m4eE1 GLY 59 HA2 0.11 -0.09 0.29 -0.51 4.01 3.81 3m4eE1 GLY 59 HA3 -0.01 0.27 0.78 -0.51 4.01 4.54 3m4eE1 THR 60 H 0.19 0.49 0.37 -0.55 8.28 8.78 3m4eE1 THR 60 HA -0.08 0.23 0.82 -0.75 4.39 4.62 3m4eE1 THR 60 HB 0.07 -0.11 -0.01 -0.04 4.32 4.23 3m4eE1 THR 60 HG23 -0.04 -0.01 -0.42 -0.04 1.22 0.71 3m4eE1 ILE 61 H -0.01 0.80 0.32 -0.55 8.25 8.82 3m4eE1 ILE 61 HA 0.22 0.09 0.98 -0.75 4.18 4.72 3m4eE1 ILE 61 HB 0.23 -0.07 0.24 -0.04 1.89 2.25 3m4eE1 ILE 61 HG12 0.40 -0.03 -0.04 -0.04 1.49 1.78 3m4eE1 ILE 61 HG13 0.25 -0.02 -0.05 -0.04 1.21 1.34 3m4eE1 ILE 61 HG23 0.42 0.08 -0.06 -0.04 0.93 1.33 3m4eE1 ILE 61 HD13 0.24 0.01 0.04 -0.04 0.88 1.13 3m4eE1 ALA 62 H 0.18 0.47 0.31 -0.55 8.40 8.81 3m4eE1 ALA 62 HA 0.12 0.15 0.40 -0.75 4.34 4.26 3m4eE1 ALA 62 HB3 0.13 -0.01 0.13 -0.04 1.41 1.61 3m4eE1 GLY 63 H 0.16 0.33 -0.19 -0.55 8.43 8.18 3m4eE1 GLY 63 HA2 0.50 0.01 0.47 -0.51 4.01 4.47 3m4eE1 GLY 63 HA3 0.28 -0.02 -0.10 -0.51 4.01 3.66 3m4eE1 GLN 64 H 0.14 0.24 0.17 -0.55 8.47 8.47 3m4eE1 GLN 64 HA 0.09 -0.06 0.27 -0.75 4.36 3.91 3m4eE1 GLN 64 HB2 0.07 0.29 -0.11 -0.04 2.15 2.37 3m4eE1 GLN 64 HB3 0.02 -0.08 0.13 -0.04 2.02 2.05 3m4eE1 GLN 64 HG2 0.06 -0.07 -0.07 -0.04 2.40 2.28 3m4eE1 GLN 64 HG3 0.10 -0.02 -0.43 -0.04 2.39 2.00 3m4eE1 GLN 64 HE21 0.03 0.02 -0.24 -0.04 6.97 6.73 3m4eE1 GLN 64 HE22 0.06 -0.08 -0.09 -0.04 7.69 7.54 3m4eE1 TYR 65 H 0.23 0.02 0.11 -0.55 8.29 8.10 3m4eE1 TYR 65 HA 0.03 0.27 0.70 -0.75 4.56 4.80 3m4eE1 TYR 65 HB2 0.02 0.12 -0.08 -0.04 3.06 3.07 3m4eE1 TYR 65 HB3 -0.01 -0.17 -0.02 -0.04 2.98 2.73 3m4eE1 TYR 65 HD2 -0.24 -0.03 -0.09 -0.04 7.15 6.74 3m4eE1 TYR 65 HE2 -0.94 -0.00 -0.12 -0.04 6.85 5.75 3m4eE1 ARG 66 H -0.16 0.63 0.38 -0.55 8.46 8.76 3m4eE1 ARG 66 HA -0.14 0.04 0.54 -0.75 4.34 4.03 3m4eE1 ARG 66 HB2 -0.02 -0.02 0.01 -0.04 1.90 1.83 3m4eE1 ARG 66 HB3 0.02 0.08 -0.31 -0.04 1.80 1.54 3m4eE1 ARG 66 HG2 -0.02 0.12 -0.26 -0.04 1.67 1.47 3m4eE1 ARG 66 HG3 -0.06 -0.07 -0.08 -0.04 1.67 1.42 3m4eE1 ARG 66 HD2 -0.02 0.04 -0.15 -0.04 3.22 3.05 3m4eE1 ARG 66 HD3 -0.02 -0.03 -0.10 -0.04 3.22 3.03 3m4eE1 VAL 67 H -0.10 0.15 0.16 -0.55 8.24 7.90 3m4eE1 VAL 67 HA -0.18 0.14 0.75 -0.75 4.13 4.09 3m4eE1 VAL 67 HB -0.01 0.01 0.08 -0.04 2.12 2.17 3m4eE1 VAL 67 HG13 -0.06 0.03 0.06 -0.04 0.97 0.96 3m4eE1 VAL 67 HG23 -0.00 -0.01 0.14 -0.04 0.95 1.04 3m4eE1 TYR 68 H 0.14 0.28 0.40 -0.55 8.29 8.57 3m4eE1 TYR 68 HA -0.09 0.19 0.80 -0.75 4.56 4.70 3m4eE1 TYR 68 HB2 -0.23 -0.00 0.09 -0.04 3.06 2.88 3m4eE1 TYR 68 HB3 -0.23 0.06 0.07 -0.04 2.98 2.84 3m4eE1 TYR 68 HD2 -0.04 0.01 -0.17 -0.04 7.15 6.91 3m4eE1 TYR 68 HE2 0.26 -0.08 -0.22 -0.04 6.85 6.77 3m4eE1 SER 69 H -0.58 0.30 0.22 -0.55 8.46 7.85 3m4eE1 SER 69 HA -0.23 0.21 0.72 -0.75 4.49 4.43 3m4eE1 SER 69 HB2 -0.63 0.12 -0.19 -0.04 3.95 3.21 3m4eE1 SER 69 HB3 -0.91 -0.09 -0.03 -0.04 3.93 2.85 3m4eE1 GLU 70 H -0.08 0.25 0.06 -0.55 8.60 8.28 3m4eE1 GLU 70 HA 0.01 0.12 0.68 -0.75 4.29 4.34 3m4eE1 GLU 70 HB2 0.00 0.06 -0.16 -0.04 2.09 1.96 3m4eE1 GLU 70 HB3 -0.00 -0.01 0.07 -0.04 1.99 2.01 3m4eE1 GLU 70 HG2 0.03 0.12 -0.29 -0.04 2.34 2.17 3m4eE1 GLU 70 HG3 0.05 -0.04 0.02 -0.04 2.34 2.32 3m4eE1 GLU 71 H 0.04 0.35 0.04 -0.55 8.60 8.48 3m4eE1 GLU 71 HA 0.02 0.15 0.93 -0.75 4.29 4.64 3m4eE1 GLU 71 HB2 0.05 -0.02 0.15 -0.04 2.09 2.23 3m4eE1 GLU 71 HB3 0.03 0.02 0.04 -0.04 1.99 2.04 3m4eE1 GLU 71 HG2 0.02 0.06 -0.05 -0.04 2.34 2.33 3m4eE1 GLU 71 HG3 0.02 -0.09 -0.16 -0.04 2.34 2.07 3m4eE1 GLY 72 H 0.02 0.22 0.14 -0.55 8.43 8.27 3m4eE1 GLY 72 HA2 0.02 0.07 0.36 -0.51 4.01 3.95 3m4eE1 GLY 72 HA3 0.04 0.03 0.67 -0.51 4.01 4.24 3m4eE1 ALA 73 H 0.05 0.05 0.28 -0.55 8.40 8.24 3m4eE1 ALA 73 HA 0.06 0.18 0.84 -0.75 4.34 4.67 3m4eE1 ALA 73 HB3 0.01 0.03 0.02 -0.04 1.41 1.44 3m4eE1 ASN 74 H 0.10 0.09 0.25 -0.55 8.53 8.41 3m4eE1 ASN 74 HA 0.26 0.24 0.94 -0.75 4.76 5.45 3m4eE1 ASN 74 HB2 0.11 0.04 0.16 -0.04 2.88 3.15 3m4eE1 ASN 74 HB3 0.17 -0.03 0.30 -0.04 2.79 3.18 3m4eE1 ASN 74 HD21 -0.04 0.04 -0.00 -0.04 7.03 6.99 3m4eE1 ASN 74 HD22 0.08 0.04 0.05 -0.04 7.74 7.87 3m4eE1 LYS 75 H 0.15 0.13 -0.11 -0.55 8.42 8.04 3m4eE1 LYS 75 HA 0.25 0.46 1.04 -0.75 4.32 5.32 3m4eE1 LYS 75 HB2 0.14 -0.04 -0.12 -0.04 1.87 1.81 3m4eE1 LYS 75 HB3 0.10 -0.02 0.15 -0.04 1.79 1.97 3m4eE1 LYS 75 HG2 0.11 -0.06 -0.08 -0.04 1.46 1.38 3m4eE1 LYS 75 HG3 0.16 0.12 0.09 -0.04 1.46 1.79 3m4eE1 LYS 75 HD2 0.06 -0.05 -0.02 -0.04 1.69 1.64 3m4eE1 LYS 75 HD3 0.05 0.01 -0.04 -0.04 1.68 1.66 3m4eE1 LYS 75 HE2 0.08 0.06 -0.01 -0.04 2.99 3.07 3m4eE1 LYS 75 HE3 0.09 -0.05 -0.03 -0.04 2.99 2.96 3m4eE1 SER 76 H 0.18 0.68 0.33 -0.55 8.46 9.10 3m4eE1 SER 76 HA 0.07 0.05 0.60 -0.75 4.49 4.46 3m4eE1 SER 76 HB2 0.10 -0.11 -0.39 -0.04 3.95 3.51 3m4eE1 SER 76 HB3 0.14 0.02 -0.29 -0.04 3.93 3.76 3m4eE1 GLY 77 H -0.05 0.52 0.25 -0.55 8.43 8.61 3m4eE1 GLY 77 HA2 0.31 0.27 1.01 -0.51 4.01 5.09 3m4eE1 GLY 77 HA3 0.24 -0.02 0.23 -0.51 4.01 3.96 3m4eE1 LEU 78 H 0.26 0.50 0.21 -0.55 8.37 8.79 3m4eE1 LEU 78 HA -0.12 0.14 1.01 -0.75 4.35 4.62 3m4eE1 LEU 78 HB2 -1.58 -0.00 -0.12 -0.04 1.64 -0.11 3m4eE1 LEU 78 HB3 -0.15 0.02 0.15 -0.04 1.64 1.61 3m4eE1 LEU 78 HG -0.50 0.10 -0.43 -0.04 1.64 0.76 3m4eE1 LEU 78 HD13 -0.95 -0.00 -0.38 -0.04 0.93 -0.44 3m4eE1 LEU 78 HD23 -0.84 -0.01 -0.14 -0.04 0.89 -0.15 3m4eE1 ALA 79 H 0.03 0.63 0.37 -0.55 8.40 8.88 3m4eE1 ALA 79 HA 0.19 0.25 0.96 -0.75 4.34 4.97 3m4eE1 ALA 79 HB3 -0.31 0.01 0.15 -0.04 1.41 1.22 3m4eE1 TRP 80 H -0.02 0.42 0.35 -0.55 7.97 8.17 3m4eE1 TRP 80 HA -0.02 0.31 0.79 -0.75 4.62 4.94 3m4eE1 TRP 80 HB2 -0.00 0.06 0.00 -0.04 3.23 3.25 3m4eE1 TRP 80 HB3 -0.30 -0.01 -0.21 -0.04 3.23 2.68 3m4eE1 TRP 80 HD1 0.12 0.14 -0.12 -0.04 7.22 7.32 3m4eE1 TRP 80 HE1 0.22 -0.04 -0.21 -0.04 10.20 10.13 3m4eE1 TRP 80 HE3 0.08 0.23 -0.37 -0.04 7.59 7.49 3m4eE1 TRP 80 HZ2 -0.10 -0.02 -0.12 -0.04 7.44 7.16 3m4eE1 TRP 80 HZ3 -0.47 0.05 -0.06 -0.04 7.13 6.61 3m4eE1 TRP 80 HH2 -0.53 -0.02 -0.09 -0.04 7.19 6.52 3m4eE1 PRO 81 HA -0.18 0.17 0.82 -0.51 4.44 4.74 3m4eE1 PRO 81 HB2 -0.60 -0.06 0.02 -0.04 2.28 1.60 3m4eE1 PRO 81 HB3 -0.08 0.25 0.15 -0.04 2.02 2.29 3m4eE1 PRO 81 HG2 0.50 -0.16 0.12 -0.04 2.03 2.45 3m4eE1 PRO 81 HG3 0.39 0.16 0.15 -0.04 2.03 2.69 3m4eE1 PRO 81 HD2 0.47 -0.07 0.21 -0.04 3.68 4.26 3m4eE1 PRO 81 HD3 0.25 0.39 0.01 -0.04 3.65 4.26 3m4eE1 SER 82 H -0.38 0.56 0.51 -0.55 8.46 8.61 3m4eE1 SER 82 HA 0.06 0.11 0.83 -0.75 4.49 4.74 3m4eE1 SER 82 HB2 -0.21 -0.02 0.15 -0.04 3.95 3.83 3m4eE1 SER 82 HB3 -1.14 -0.05 0.06 -0.04 3.93 2.76 3m4eE1 ALA 83 H -0.23 0.37 0.23 -0.55 8.40 8.22 3m4eE1 ALA 83 HA 0.08 0.29 0.82 -0.75 4.34 4.77 3m4eE1 ALA 83 HB3 -0.02 -0.01 -0.07 -0.04 1.41 1.27 3m4eE1 PHE 84 H 0.14 0.61 0.34 -0.55 8.34 8.87 3m4eE1 PHE 84 HA 0.07 0.33 1.04 -0.75 4.62 5.31 3m4eE1 PHE 84 HB2 -0.30 -0.08 0.20 -0.04 3.15 2.93 3m4eE1 PHE 84 HB3 0.07 0.03 0.07 -0.04 3.06 3.19 3m4eE1 PHE 84 HD2 -0.05 0.04 0.00 -0.04 7.28 7.24 3m4eE1 PHE 84 HE2 -0.08 0.10 -0.20 -0.04 7.38 7.15 3m4eE1 PHE 84 HZ 0.11 0.20 -0.07 -0.04 7.32 7.52 3m4eE1 LYS 85 H 0.19 0.60 0.36 -0.55 8.42 9.02 3m4eE1 LYS 85 HA 0.16 0.25 1.09 -0.75 4.32 5.07 3m4eE1 LYS 85 HB2 0.09 -0.09 -0.04 -0.04 1.87 1.79 3m4eE1 LYS 85 HB3 0.08 0.08 0.05 -0.04 1.79 1.96 3m4eE1 LYS 85 HG2 0.06 0.05 -0.05 -0.04 1.46 1.47 3m4eE1 LYS 85 HG3 0.06 -0.13 -0.64 -0.04 1.46 0.71 3m4eE1 LYS 85 HD2 0.03 -0.03 -0.19 -0.04 1.69 1.46 3m4eE1 LYS 85 HD3 0.02 0.03 -0.14 -0.04 1.68 1.55 3m4eE1 LYS 85 HE2 0.01 0.00 -0.13 -0.04 2.99 2.83 3m4eE1 LYS 85 HE3 0.00 -0.04 -0.18 -0.04 2.99 2.72 3m4eE1 VAL 86 H 0.19 0.49 0.36 -0.55 8.24 8.73 3m4eE1 VAL 86 HA 0.02 0.38 1.08 -0.75 4.13 4.85 3m4eE1 VAL 86 HB 0.46 -0.09 0.13 -0.04 2.12 2.58 3m4eE1 VAL 86 HG13 0.23 -0.00 -0.13 -0.04 0.97 1.03 3m4eE1 VAL 86 HG23 -0.30 -0.00 -0.15 -0.04 0.95 0.45 3m4eE1 GLN 87 H 0.19 0.58 0.41 -0.55 8.47 9.11 3m4eE1 GLN 87 HA 0.12 0.23 1.15 -0.75 4.36 5.10 3m4eE1 GLN 87 HB2 0.10 -0.06 0.04 -0.04 2.15 2.18 3m4eE1 GLN 87 HB3 0.05 0.06 -0.01 -0.04 2.02 2.08 3m4eE1 GLN 87 HG2 -0.01 0.01 -0.06 -0.04 2.40 2.30 3m4eE1 GLN 87 HG3 0.06 0.01 -0.48 -0.04 2.39 1.94 3m4eE1 GLN 87 HE21 0.03 -0.01 -0.17 -0.04 6.97 6.78 3m4eE1 GLN 87 HE22 0.04 0.02 -0.18 -0.04 7.69 7.53 3m4eE1 LEU 88 H 0.08 0.78 0.44 -0.55 8.37 9.12 3m4eE1 LEU 88 HA 0.14 0.31 1.09 -0.75 4.35 5.13 3m4eE1 LEU 88 HB2 0.13 -0.02 0.06 -0.04 1.64 1.78 3m4eE1 LEU 88 HB3 0.12 -0.01 -0.05 -0.04 1.64 1.65 3m4eE1 LEU 88 HG 0.20 0.06 -0.22 -0.04 1.64 1.64 3m4eE1 LEU 88 HD13 0.38 -0.02 -0.23 -0.04 0.93 1.02 3m4eE1 LEU 88 HD23 0.13 -0.01 -0.16 -0.04 0.89 0.82 3m4eE1 GLN 89 H 0.09 0.50 0.30 -0.55 8.47 8.82 3m4eE1 GLN 89 HA 0.05 0.29 1.11 -0.75 4.36 5.06 3m4eE1 GLN 89 HB2 0.05 -0.02 -0.22 -0.04 2.15 1.91 3m4eE1 GLN 89 HB3 0.06 -0.09 0.06 -0.04 2.02 2.00 3m4eE1 GLN 89 HG2 0.04 0.02 -0.22 -0.04 2.40 2.20 3m4eE1 GLN 89 HG3 0.03 0.07 0.03 -0.04 2.39 2.48 3m4eE1 GLN 89 HE21 0.01 -0.02 -0.07 -0.04 6.97 6.84 3m4eE1 GLN 89 HE22 0.01 0.02 -0.07 -0.04 7.69 7.61 3m4eE1 LEU 90 H 0.05 0.93 0.38 -0.55 8.37 9.19 3m4eE1 LEU 90 HA 0.07 0.18 0.93 -0.75 4.35 4.78 3m4eE1 LEU 90 HB2 0.06 -0.01 0.22 -0.04 1.64 1.87 3m4eE1 LEU 90 HB3 0.08 0.04 0.11 -0.04 1.64 1.83 3m4eE1 LEU 90 HG 0.09 -0.07 -0.13 -0.04 1.64 1.48 3m4eE1 LEU 90 HD13 0.10 0.04 -0.19 -0.04 0.93 0.84 3m4eE1 LEU 90 HD23 0.13 -0.02 -0.10 -0.04 0.89 0.87 3m4eE1 PRO 91 HA 0.03 0.05 0.49 -0.51 4.44 4.50 3m4eE1 PRO 91 HB2 0.04 -0.04 0.07 -0.04 2.28 2.31 3m4eE1 PRO 91 HB3 0.03 0.00 0.10 -0.04 2.02 2.12 3m4eE1 PRO 91 HG2 0.05 -0.02 0.06 -0.04 2.03 2.07 3m4eE1 PRO 91 HG3 0.04 0.04 -0.01 -0.04 2.03 2.07 3m4eE1 PRO 91 HD2 0.07 0.11 0.35 -0.04 3.68 4.16 3m4eE1 PRO 91 HD3 0.07 0.24 0.25 -0.04 3.65 4.16 3m4eE1 ASP 92 H 0.02 0.12 0.18 -0.55 8.40 8.18 3m4eE1 ASP 92 HA 0.02 0.16 0.43 -0.75 4.63 4.49 3m4eE1 ASP 92 HB2 0.01 -0.04 0.09 -0.04 2.71 2.74 3m4eE1 ASP 92 HB3 0.01 0.04 0.09 -0.04 2.70 2.80 3m4eE1 ASN 93 H 0.02 -0.01 -0.30 -0.55 8.53 7.70 3m4eE1 ASN 93 HA 0.02 0.20 0.68 -0.75 4.76 4.91 3m4eE1 ASN 93 HB2 0.02 0.01 0.16 -0.04 2.88 3.02 3m4eE1 ASN 93 HB3 0.02 -0.01 0.05 -0.04 2.79 2.81 3m4eE1 ASN 93 HD21 0.03 -0.02 -0.05 -0.04 7.03 6.95 3m4eE1 ASN 93 HD22 0.03 0.01 -0.04 -0.04 7.74 7.70 3m4eE1 GLU 94 H 0.03 0.47 -0.46 -0.55 8.60 8.10 3m4eE1 GLU 94 HA 0.05 0.03 0.75 -0.75 4.29 4.36 3m4eE1 GLU 94 HB2 0.06 0.26 0.11 -0.04 2.09 2.49 3m4eE1 GLU 94 HB3 0.08 -0.15 0.11 -0.04 1.99 1.99 3m4eE1 GLU 94 HG2 0.06 -0.13 0.06 -0.04 2.34 2.29 3m4eE1 GLU 94 HG3 0.08 0.10 0.20 -0.04 2.34 2.68 3m4eE1 VAL 95 H 0.03 0.06 0.23 -0.55 8.24 8.01 3m4eE1 VAL 95 HA -0.01 0.20 0.69 -0.75 4.13 4.26 3m4eE1 VAL 95 HB -0.02 0.01 0.09 -0.04 2.12 2.17 3m4eE1 VAL 95 HG13 -0.04 -0.02 0.10 -0.04 0.97 0.97 3m4eE1 VAL 95 HG23 -0.06 -0.02 0.06 -0.04 0.95 0.89 3m4eE1 ALA 96 H 0.04 -0.08 0.02 -0.55 8.40 7.83 3m4eE1 ALA 96 HA -0.11 0.12 0.64 -0.75 4.34 4.24 3m4eE1 ALA 96 HB3 0.17 -0.02 -0.01 -0.04 1.41 1.52 3m4eE1 GLN 97 H -0.00 0.50 0.36 -0.55 8.47 8.78 3m4eE1 GLN 97 HA 0.05 0.39 1.10 -0.75 4.36 5.14 3m4eE1 GLN 97 HB2 0.00 -0.11 0.03 -0.04 2.15 2.03 3m4eE1 GLN 97 HB3 0.03 0.06 0.06 -0.04 2.02 2.12 3m4eE1 GLN 97 HG2 0.01 0.07 -0.09 -0.04 2.40 2.34 3m4eE1 GLN 97 HG3 -0.01 0.10 -0.27 -0.04 2.39 2.17 3m4eE1 GLN 97 HE21 -0.00 -0.05 0.00 -0.04 6.97 6.88 3m4eE1 GLN 97 HE22 0.00 -0.00 0.01 -0.04 7.69 7.66 3m4eE1 ILE 98 H 0.07 0.57 0.25 -0.55 8.25 8.58 3m4eE1 ILE 98 HA 0.11 0.09 0.76 -0.75 4.18 4.39 3m4eE1 ILE 98 HB 0.09 -0.01 -0.00 -0.04 1.89 1.93 3m4eE1 ILE 98 HG12 0.12 -0.01 -0.17 -0.04 1.49 1.39 3m4eE1 ILE 98 HG13 0.09 0.02 -0.26 -0.04 1.21 1.02 3m4eE1 ILE 98 HG23 0.22 0.00 -0.16 -0.04 0.93 0.95 3m4eE1 ILE 98 HD13 0.06 -0.05 -0.51 -0.04 0.88 0.34 3m4eE1 SER 99 H 0.07 0.66 0.44 -0.55 8.46 9.08 3m4eE1 SER 99 HA 0.01 0.18 0.88 -0.75 4.49 4.80 3m4eE1 SER 99 HB2 0.03 -0.04 -0.06 -0.04 3.95 3.84 3m4eE1 SER 99 HB3 0.04 -0.00 -0.05 -0.04 3.93 3.88 3m4eE1 ASP 100 H -0.03 0.30 0.32 -0.55 8.40 8.44 3m4eE1 ASP 100 HA -0.76 0.19 0.57 -0.75 4.63 3.89 3m4eE1 ASP 100 HB2 -0.10 0.02 -0.27 -0.04 2.71 2.32 3m4eE1 ASP 100 HB3 -0.06 -0.06 -0.05 -0.04 2.70 2.49 3m4eE1 TYR 101 H -0.29 0.34 0.22 -0.55 8.29 8.01 3m4eE1 TYR 101 HA 0.32 0.18 0.63 -0.75 4.56 4.93 3m4eE1 TYR 101 HB2 0.30 0.07 0.00 -0.04 3.06 3.39 3m4eE1 TYR 101 HB3 0.17 0.02 0.20 -0.04 2.98 3.33 3m4eE1 TYR 101 HD2 0.04 0.05 -0.19 -0.04 7.15 7.01 3m4eE1 TYR 101 HE2 -0.01 0.04 -0.10 -0.04 6.85 6.73 3m4eE1 TYR 102 H 0.70 0.60 0.36 -0.55 8.29 9.40 3m4eE1 TYR 102 HA 0.36 0.03 0.55 -0.75 4.56 4.75 3m4eE1 TYR 102 HB2 0.16 0.03 -0.33 -0.04 3.06 2.88 3m4eE1 TYR 102 HB3 0.14 -0.04 -0.01 -0.04 2.98 3.03 3m4eE1 TYR 102 HD2 0.10 0.06 -0.04 -0.04 7.15 7.23 3m4eE1 TYR 102 HE2 0.07 0.01 0.01 -0.04 6.85 6.90 3m4eE1 PRO 103 HA -1.49 0.05 0.39 -0.51 4.44 2.87 3m4eE1 PRO 103 HB2 -0.20 0.12 0.13 -0.04 2.28 2.29 3m4eE1 PRO 103 HB3 -0.50 0.02 0.15 -0.04 2.02 1.65 3m4eE1 PRO 103 HG2 0.06 0.01 -0.09 -0.04 2.03 1.96 3m4eE1 PRO 103 HG3 0.03 0.03 0.05 -0.04 2.03 2.09 3m4eE1 PRO 103 HD2 -0.25 0.05 0.35 -0.04 3.68 3.79 3m4eE1 PRO 103 HD3 -0.03 0.21 0.33 -0.04 3.65 4.11 3m4eE1 ARG 104 H -0.15 0.16 0.16 -0.55 8.46 8.08 3m4eE1 ARG 104 HA 0.08 0.19 0.80 -0.75 4.34 4.65 3m4eE1 ARG 104 HB2 0.11 0.03 0.00 -0.04 1.90 1.99 3m4eE1 ARG 104 HB3 0.11 -0.01 0.17 -0.04 1.80 2.02 3m4eE1 ARG 104 HG2 0.36 0.14 -0.23 -0.04 1.67 1.90 3m4eE1 ARG 104 HG3 0.24 -0.13 -0.14 -0.04 1.67 1.60 3m4eE1 ARG 104 HD2 0.19 -0.03 0.02 -0.04 3.22 3.36 3m4eE1 ARG 104 HD3 0.26 0.01 0.03 -0.04 3.22 3.47 3m4eE1 ASN 105 H 0.02 0.16 0.18 -0.55 8.53 8.34 3m4eE1 ASN 105 HA 0.02 0.11 0.72 -0.75 4.76 4.85 3m4eE1 ASN 105 HB2 0.00 -0.01 0.18 -0.04 2.88 3.01 3m4eE1 ASN 105 HB3 0.00 0.09 0.07 -0.04 2.79 2.91 3m4eE1 ASN 105 HD21 -0.08 0.36 0.14 -0.04 7.03 7.40 3m4eE1 ASN 105 HD22 -0.04 -0.04 0.09 -0.04 7.74 7.71 3m4eE1 SER 106 H 0.03 0.15 0.27 -0.55 8.46 8.36 3m4eE1 SER 106 HA 0.04 0.11 0.72 -0.75 4.49 4.61 3m4eE1 SER 106 HB2 0.04 -0.02 0.11 -0.04 3.95 4.04 3m4eE1 SER 106 HB3 0.04 0.07 -0.00 -0.04 3.93 4.00 3m4eE1 ILE 107 H 0.03 0.13 0.16 -0.55 8.25 8.03 3m4eE1 ILE 107 HA 0.02 0.08 0.67 -0.75 4.18 4.20 3m4eE1 ILE 107 HB 0.02 -0.04 0.17 -0.04 1.89 2.01 3m4eE1 ILE 107 HG12 0.02 0.03 -0.00 -0.04 1.49 1.50 3m4eE1 ILE 107 HG13 0.03 -0.03 0.05 -0.04 1.21 1.22 3m4eE1 ILE 107 HG23 0.01 0.05 -0.03 -0.04 0.93 0.92 3m4eE1 ILE 107 HD13 0.02 -0.00 0.03 -0.04 0.88 0.89 3m4eE1 ASP 108 H 0.01 0.12 0.20 -0.55 8.40 8.18 3m4eE1 ASP 108 HA 0.03 0.05 0.55 -0.75 4.63 4.51 3m4eE1 ASP 108 HB2 -0.00 -0.03 0.10 -0.04 2.71 2.74 3m4eE1 ASP 108 HB3 0.02 0.06 0.12 -0.04 2.70 2.86 3m4eE1 THR 109 H 0.04 0.15 0.24 -0.55 8.28 8.16 3m4eE1 THR 109 HA 0.03 0.22 0.93 -0.75 4.39 4.81 3m4eE1 THR 109 HB 0.04 0.00 0.14 -0.04 4.32 4.46 3m4eE1 THR 109 HG23 0.03 0.03 -0.13 -0.04 1.22 1.11 3m4eE1 LYS 110 H 0.05 0.34 0.26 -0.55 8.42 8.51 3m4eE1 LYS 110 HA 0.14 0.17 0.90 -0.75 4.32 4.79 3m4eE1 LYS 110 HB2 0.11 0.05 0.04 -0.04 1.87 2.03 3m4eE1 LYS 110 HB3 -0.01 0.02 -0.19 -0.04 1.79 1.57 3m4eE1 LYS 110 HG2 0.05 -0.07 0.05 -0.04 1.46 1.45 3m4eE1 LYS 110 HG3 0.10 -0.00 -0.27 -0.04 1.46 1.26 3m4eE1 LYS 110 HD2 0.04 -0.02 -0.07 -0.04 1.69 1.60 3m4eE1 LYS 110 HD3 -0.00 0.01 -0.09 -0.04 1.68 1.55 3m4eE1 LYS 110 HE2 -0.05 0.00 -0.08 -0.04 2.99 2.81 3m4eE1 LYS 110 HE3 -0.06 0.02 -0.19 -0.04 2.99 2.72 3m4eE1 GLU 111 H 0.12 0.99 0.46 -0.55 8.60 9.63 3m4eE1 GLU 111 HA 0.09 0.16 1.02 -0.75 4.29 4.81 3m4eE1 GLU 111 HB2 0.06 -0.01 0.02 -0.04 2.09 2.11 3m4eE1 GLU 111 HB3 0.05 -0.05 0.09 -0.04 1.99 2.03 3m4eE1 GLU 111 HG2 0.06 0.06 -0.22 -0.04 2.34 2.20 3m4eE1 GLU 111 HG3 0.06 0.01 0.09 -0.04 2.34 2.45 3m4eE1 TYR 112 H 0.17 0.22 0.22 -0.55 8.29 8.35 3m4eE1 TYR 112 HA 0.05 0.25 1.09 -0.75 4.56 5.19 3m4eE1 TYR 112 HB2 0.03 0.01 -0.08 -0.04 3.06 2.97 3m4eE1 TYR 112 HB3 0.03 -0.02 0.10 -0.04 2.98 3.05 3m4eE1 TYR 112 HD2 0.03 -0.04 -0.26 -0.04 7.15 6.84 3m4eE1 TYR 112 HE2 0.06 -0.02 -0.10 -0.04 6.85 6.75 3m4eE1 ASN 113 H -0.27 0.67 0.30 -0.55 8.53 8.69 3m4eE1 ASN 113 HA 0.11 0.15 0.95 -0.75 4.76 5.21 3m4eE1 ASN 113 HB2 -0.05 0.00 0.17 -0.04 2.88 2.96 3m4eE1 ASN 113 HB3 -0.00 0.00 -0.04 -0.04 2.79 2.71 3m4eE1 ASN 113 HD21 0.00 -0.00 -0.09 -0.04 7.03 6.90 3m4eE1 ASN 113 HD22 -0.01 -0.02 -0.07 -0.04 7.74 7.60 3m4eE1 SER 114 H 0.17 0.22 0.13 -0.55 8.46 8.43 3m4eE1 SER 114 HA 0.19 0.22 0.99 -0.75 4.49 5.14 3m4eE1 SER 114 HB2 0.40 -0.02 0.02 -0.04 3.95 4.31 3m4eE1 SER 114 HB3 0.15 -0.01 0.14 -0.04 3.93 4.17 3m4eE1 THR 115 H -0.09 0.67 0.27 -0.55 8.28 8.58 3m4eE1 THR 115 HA -0.03 0.19 1.09 -0.75 4.39 4.90 3m4eE1 THR 115 HB -0.09 -0.07 0.03 -0.04 4.32 4.15 3m4eE1 THR 115 HG23 -0.05 0.01 -0.22 -0.04 1.22 0.91 3m4eE1 LEU 116 H -0.05 0.27 0.19 -0.55 8.37 8.24 3m4eE1 LEU 116 HA -0.15 0.28 1.05 -0.75 4.35 4.78 3m4eE1 LEU 116 HB2 -0.08 -0.00 -0.03 -0.04 1.64 1.49 3m4eE1 LEU 116 HB3 -0.07 -0.01 0.13 -0.04 1.64 1.66 3m4eE1 LEU 116 HG -0.12 -0.01 -0.02 -0.04 1.64 1.45 3m4eE1 LEU 116 HD13 -0.33 -0.00 -0.24 -0.04 0.93 0.32 3m4eE1 LEU 116 HD23 -0.34 -0.02 0.03 -0.04 0.89 0.52 3m4eE1 THR 117 H -0.21 0.42 0.26 -0.55 8.28 8.21 3m4eE1 THR 117 HA -0.09 0.11 0.90 -0.75 4.39 4.56 3m4eE1 THR 117 HB -0.03 0.05 -0.02 -0.04 4.32 4.28 3m4eE1 THR 117 HG23 -0.07 -0.02 -0.17 -0.04 1.22 0.91 3m4eE1 TYR 118 H 0.11 0.16 0.20 -0.55 8.29 8.21 3m4eE1 TYR 118 HA 0.04 0.24 1.04 -0.75 4.56 5.12 3m4eE1 TYR 118 HB2 0.05 -0.01 0.09 -0.04 3.06 3.15 3m4eE1 TYR 118 HB3 0.06 0.01 0.10 -0.04 2.98 3.10 3m4eE1 TYR 118 HD2 0.02 0.03 0.03 -0.04 7.15 7.20 3m4eE1 TYR 118 HE2 0.01 0.01 -0.03 -0.04 6.85 6.80 3m4eE1 GLY 119 H 0.23 0.46 0.35 -0.55 8.43 8.92 3m4eE1 GLY 119 HA2 0.21 0.04 0.62 -0.51 4.01 4.37 3m4eE1 GLY 119 HA3 0.09 0.06 0.27 -0.51 4.01 3.92 3m4eE1 PHE 120 H -0.02 0.25 0.25 -0.55 8.34 8.26 3m4eE1 PHE 120 HA 0.02 0.22 1.04 -0.75 4.62 5.15 3m4eE1 PHE 120 HB2 0.01 0.05 0.18 -0.04 3.15 3.35 3m4eE1 PHE 120 HB3 0.01 -0.04 0.02 -0.04 3.06 3.01 3m4eE1 PHE 120 HD2 0.01 -0.06 -0.06 -0.04 7.28 7.13 3m4eE1 PHE 120 HE2 0.00 0.00 -0.02 -0.04 7.38 7.33 3m4eE1 PHE 120 HZ -0.00 0.01 -0.01 -0.04 7.32 7.28 3m4eE1 ASN 121 H 0.12 0.62 0.39 -0.55 8.53 9.11 3m4eE1 ASN 121 HA -0.16 0.03 0.63 -0.75 4.76 4.51 3m4eE1 ASN 121 HB2 -0.05 0.08 0.02 -0.04 2.88 2.89 3m4eE1 ASN 121 HB3 -0.09 0.11 -0.05 -0.04 2.79 2.72 3m4eE1 ASN 121 HD21 0.01 -0.02 -0.16 -0.04 7.03 6.81 3m4eE1 ASN 121 HD22 -0.01 0.06 -0.18 -0.04 7.74 7.57 3m4eE1 GLY 122 H -0.03 0.14 0.23 -0.55 8.43 8.22 3m4eE1 GLY 122 HA2 0.03 0.19 1.02 -0.51 4.01 4.74 3m4eE1 GLY 122 HA3 0.02 -0.02 0.37 -0.51 4.01 3.86 3m4eE1 ASN 123 H 0.01 0.22 0.32 -0.55 8.53 8.53 3m4eE1 ASN 123 HA -0.00 0.12 0.77 -0.75 4.76 4.89 3m4eE1 ASN 123 HB2 0.00 0.07 -0.25 -0.04 2.88 2.66 3m4eE1 ASN 123 HB3 0.01 -0.08 0.10 -0.04 2.79 2.78 3m4eE1 ASN 123 HD21 0.00 0.00 -0.13 -0.04 7.03 6.86 3m4eE1 ASN 123 HD22 0.00 -0.03 -0.18 -0.04 7.74 7.49 3m4eE1 VAL 124 H 0.00 0.28 0.14 -0.55 8.24 8.11 3m4eE1 VAL 124 HA 0.00 0.13 0.86 -0.75 4.13 4.37 3m4eE1 VAL 124 HB 0.00 -0.01 0.08 -0.04 2.12 2.16 3m4eE1 VAL 124 HG13 0.00 0.01 -0.13 -0.04 0.97 0.81 3m4eE1 VAL 124 HG23 0.01 -0.03 -0.23 -0.04 0.95 0.66 3m4eE1 THR 125 H 0.00 0.72 0.31 -0.55 8.28 8.76 3m4eE1 THR 125 HA 0.00 0.16 0.91 -0.75 4.39 4.71 3m4eE1 THR 125 HB 0.00 0.04 0.06 -0.04 4.32 4.38 3m4eE1 THR 125 HG23 0.00 -0.00 0.07 -0.04 1.22 1.25 3m4eE1 GLY 126 H 0.00 0.26 0.23 -0.55 8.43 8.37 3m4eE1 GLY 126 HA2 0.00 0.55 0.60 -0.51 4.01 4.66 3m4eE1 GLY 126 HA3 0.00 0.02 0.30 -0.51 4.01 3.82 3m4eE1 ASP 127 H 0.00 0.18 0.16 -0.55 8.40 8.19 3m4eE1 ASP 127 HA 0.00 0.26 0.86 -0.75 4.63 5.00 3m4eE1 ASP 127 HB2 0.00 -0.11 0.17 -0.04 2.71 2.73 3m4eE1 ASP 127 HB3 0.00 0.14 -0.05 -0.04 2.70 2.75 3m4eE1 ASP 128 H 0.00 0.20 0.17 -0.55 8.40 8.23 3m4eE1 ASP 128 HA 0.00 0.14 0.46 -0.75 4.63 4.47 3m4eE1 ASP 128 HB2 0.00 0.06 0.09 -0.04 2.71 2.82 3m4eE1 ASP 128 HB3 0.00 0.04 0.14 -0.04 2.70 2.84 3m4eE1 THR 129 H 0.00 0.03 -0.25 -0.55 8.28 7.51 3m4eE1 THR 129 HA 0.00 0.18 0.51 -0.75 4.39 4.32 3m4eE1 THR 129 HB 0.00 0.07 0.15 -0.04 4.32 4.50 3m4eE1 THR 129 HG23 0.00 0.00 0.00 -0.04 1.22 1.19 3m4eE1 GLY 130 H 0.00 0.29 -0.99 -0.55 8.43 7.18 3m4eE1 GLY 130 HA2 0.00 0.08 0.24 -0.51 4.01 3.82 3m4eE1 GLY 130 HA3 0.00 0.04 0.29 -0.51 4.01 3.83 3m4eE1 LYS 131 H 0.00 -0.09 -0.33 -0.55 8.42 7.45 3m4eE1 LYS 131 HA 0.00 0.17 0.70 -0.75 4.32 4.44 3m4eE1 LYS 131 HB2 0.00 0.06 -0.03 -0.04 1.87 1.87 3m4eE1 LYS 131 HB3 0.00 -0.15 0.04 -0.04 1.79 1.64 3m4eE1 LYS 131 HG2 0.00 -0.01 -0.45 -0.04 1.46 0.96 3m4eE1 LYS 131 HG3 0.00 0.08 -0.09 -0.04 1.46 1.41 3m4eE1 LYS 131 HD2 0.00 -0.07 -0.09 -0.04 1.69 1.50 3m4eE1 LYS 131 HD3 0.00 0.02 -0.11 -0.04 1.68 1.55 3m4eE1 LYS 131 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 3m4eE1 LYS 131 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 3m4eE1 ILE 132 H 0.00 0.21 0.22 -0.55 8.25 8.13 3m4eE1 ILE 132 HA 0.00 0.25 0.81 -0.75 4.18 4.49 3m4eE1 ILE 132 HB 0.00 -0.02 0.14 -0.04 1.89 1.97 3m4eE1 ILE 132 HG12 0.00 0.11 -0.02 -0.04 1.49 1.54 3m4eE1 ILE 132 HG13 0.00 -0.01 0.01 -0.04 1.21 1.17 3m4eE1 ILE 132 HG23 0.00 -0.01 -0.06 -0.04 0.93 0.82 3m4eE1 ILE 132 HD13 0.00 0.01 -0.12 -0.04 0.88 0.73 3m4eE1 GLY 133 H 0.00 0.41 0.17 -0.55 8.43 8.46 3m4eE1 GLY 133 HA2 0.00 0.07 0.65 -0.51 4.01 4.22 3m4eE1 GLY 133 HA3 0.00 0.03 0.27 -0.51 4.01 3.81 3m4eE1 GLY 134 H 0.01 0.13 0.16 -0.55 8.43 8.18 3m4eE1 GLY 134 HA2 0.01 0.18 0.95 -0.51 4.01 4.64 3m4eE1 GLY 134 HA3 0.01 -0.00 0.43 -0.51 4.01 3.93 3m4eE1 LEU 135 H 0.01 0.70 0.34 -0.55 8.37 8.88 3m4eE1 LEU 135 HA 0.01 0.12 0.84 -0.75 4.35 4.57 3m4eE1 LEU 135 HB2 0.01 0.06 -0.20 -0.04 1.64 1.47 3m4eE1 LEU 135 HB3 0.01 -0.08 0.00 -0.04 1.64 1.53 3m4eE1 LEU 135 HG 0.01 0.00 -0.42 -0.04 1.64 1.19 3m4eE1 LEU 135 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 3m4eE1 LEU 135 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.74 3m4eE1 ILE 136 H 0.02 0.21 0.18 -0.55 8.25 8.11 3m4eE1 ILE 136 HA 0.04 0.28 1.12 -0.75 4.18 4.87 3m4eE1 ILE 136 HB 0.03 -0.01 0.14 -0.04 1.89 2.00 3m4eE1 ILE 136 HG12 0.04 0.02 0.00 -0.04 1.49 1.51 3m4eE1 ILE 136 HG13 0.02 -0.09 -0.13 -0.04 1.21 0.97 3m4eE1 ILE 136 HG23 0.06 0.00 -0.07 -0.04 0.93 0.88 3m4eE1 ILE 136 HD13 0.03 0.00 -0.01 -0.04 0.88 0.86 3m4eE1 GLY 137 H 0.06 0.58 0.40 -0.55 8.43 8.93 3m4eE1 GLY 137 HA2 0.04 0.12 0.80 -0.51 4.01 4.46 3m4eE1 GLY 137 HA3 0.04 0.06 0.30 -0.51 4.01 3.90 3m4eE1 ALA 138 H 0.05 0.20 0.24 -0.55 8.40 8.35 3m4eE1 ALA 138 HA 0.14 0.21 1.10 -0.75 4.34 5.03 3m4eE1 ALA 138 HB3 0.08 -0.03 0.09 -0.04 1.41 1.51 3m4eE1 ASN 139 H 0.12 0.33 0.38 -0.55 8.53 8.82 3m4eE1 ASN 139 HA 0.05 -0.01 0.46 -0.75 4.76 4.51 3m4eE1 ASN 139 HB2 0.03 0.03 0.10 -0.04 2.88 3.00 3m4eE1 ASN 139 HB3 0.04 0.21 0.15 -0.04 2.79 3.14 3m4eE1 ASN 139 HD21 0.02 -0.04 -0.32 -0.04 7.03 6.65 3m4eE1 ASN 139 HD22 0.03 0.06 -0.36 -0.04 7.74 7.43 3m4eE1 VAL 140 H 0.03 0.28 0.28 -0.55 8.24 8.28 3m4eE1 VAL 140 HA -0.03 0.33 0.96 -0.75 4.13 4.63 3m4eE1 VAL 140 HB 0.01 -0.02 0.00 -0.04 2.12 2.07 3m4eE1 VAL 140 HG13 -0.23 -0.02 0.03 -0.04 0.97 0.71 3m4eE1 VAL 140 HG23 0.19 -0.02 -0.15 -0.04 0.95 0.94 3m4eE1 SER 141 H -0.15 0.24 0.21 -0.55 8.46 8.21 3m4eE1 SER 141 HA -0.05 0.03 0.53 -0.75 4.49 4.25 3m4eE1 SER 141 HB2 -0.05 0.02 0.01 -0.04 3.95 3.88 3m4eE1 SER 141 HB3 -0.04 0.15 -0.10 -0.04 3.93 3.90 3m4eE1 ILE 142 H -0.07 0.19 0.18 -0.55 8.25 8.01 3m4eE1 ILE 142 HA -0.15 0.24 1.08 -0.75 4.18 4.59 3m4eE1 ILE 142 HB -0.05 -0.02 0.18 -0.04 1.89 1.95 3m4eE1 ILE 142 HG12 -0.08 0.04 0.01 -0.04 1.49 1.42 3m4eE1 ILE 142 HG13 -0.06 -0.10 -0.08 -0.04 1.21 0.93 3m4eE1 ILE 142 HG23 -0.18 0.00 -0.11 -0.04 0.93 0.61 3m4eE1 ILE 142 HD13 0.01 0.01 -0.00 -0.04 0.88 0.85 3m4eE1 GLY 143 H -0.24 0.84 0.44 -0.55 8.43 8.92 3m4eE1 GLY 143 HA2 -0.18 0.18 0.99 -0.51 4.01 4.49 3m4eE1 GLY 143 HA3 -0.15 0.00 0.29 -0.51 4.01 3.65 3m4eE1 HIS 144 H -0.05 0.27 0.17 -0.55 8.41 8.25 3m4eE1 HIS 144 HA -0.09 0.26 0.99 -0.75 4.63 5.04 3m4eE1 HIS 144 HB2 -0.05 -0.02 0.10 -0.04 3.26 3.25 3m4eE1 HIS 144 HB3 -0.17 0.02 -0.00 -0.04 3.20 3.00 3m4eE1 HIS 144 HD2 0.02 0.01 -0.12 -0.04 6.97 6.84 3m4eE1 HIS 144 HE1 0.09 -0.03 -0.04 -0.04 7.75 7.73 3m4eE1 THR 145 H -0.14 0.71 0.34 -0.55 8.28 8.63 3m4eE1 THR 145 HA -0.07 0.20 1.09 -0.75 4.39 4.86 3m4eE1 THR 145 HB -0.07 -0.05 0.10 -0.04 4.32 4.26 3m4eE1 THR 145 HG23 -0.06 0.01 -0.13 -0.04 1.22 1.00 3m4eE1 LEU 146 H -0.07 0.22 0.18 -0.55 8.37 8.16 3m4eE1 LEU 146 HA -0.11 0.22 1.00 -0.75 4.35 4.70 3m4eE1 LEU 146 HB2 -0.06 -0.03 -0.02 -0.04 1.64 1.50 3m4eE1 LEU 146 HB3 0.09 -0.00 0.10 -0.04 1.64 1.79 3m4eE1 LEU 146 HG 0.31 0.01 -0.14 -0.04 1.64 1.78 3m4eE1 LEU 146 HD13 0.06 0.04 -0.00 -0.04 0.93 0.98 3m4eE1 LEU 146 HD23 0.07 -0.00 -0.06 -0.04 0.89 0.85 3m4eE1 LYS 147 H 0.09 0.72 0.36 -0.55 8.42 9.03 3m4eE1 LYS 147 HA -0.13 0.20 1.02 -0.75 4.32 4.66 3m4eE1 LYS 147 HB2 0.02 -0.06 0.07 -0.04 1.87 1.85 3m4eE1 LYS 147 HB3 -0.03 0.00 -0.03 -0.04 1.79 1.69 3m4eE1 LYS 147 HG2 -0.07 0.07 -0.11 -0.04 1.46 1.31 3m4eE1 LYS 147 HG3 -0.04 -0.06 -0.60 -0.04 1.46 0.72 3m4eE1 LYS 147 HD2 -0.01 -0.02 -0.16 -0.04 1.69 1.46 3m4eE1 LYS 147 HD3 -0.02 -0.00 -0.09 -0.04 1.68 1.52 3m4eE1 LYS 147 HE2 -0.04 0.02 -0.08 -0.04 2.99 2.85 3m4eE1 LYS 147 HE3 -0.04 -0.01 -0.15 -0.04 2.99 2.75 3m4eE1 TYR 148 H -0.41 0.34 0.21 -0.55 8.29 7.88 3m4eE1 TYR 148 HA 0.01 0.04 0.56 -0.75 4.56 4.41 3m4eE1 TYR 148 HB2 0.00 0.13 0.11 -0.04 3.06 3.26 3m4eE1 TYR 148 HB3 0.01 0.06 0.17 -0.04 2.98 3.18 3m4eE1 TYR 148 HD2 -0.01 0.02 -0.44 -0.04 7.15 6.69 3m4eE1 TYR 148 HE2 -0.02 -0.00 -0.14 -0.04 6.85 6.66 3m4eE1 VAL 149 H 0.12 0.16 0.19 -0.55 8.24 8.16 3m4eE1 VAL 149 HA -0.01 0.12 0.71 -0.75 4.13 4.19 3m4eE1 VAL 149 HB 0.05 0.01 0.12 -0.04 2.12 2.25 3m4eE1 VAL 149 HG13 0.03 0.00 -0.15 -0.04 0.97 0.80 3m4eE1 VAL 149 HG23 0.02 -0.00 -0.02 -0.04 0.95 0.91 3m4eE1 GLN 150 H 0.01 0.16 0.09 -0.55 8.47 8.18 3m4eE1 GLN 150 HA 0.06 0.24 0.90 -0.75 4.36 4.80 3m4eE1 GLN 150 HB2 -0.00 -0.04 0.08 -0.04 2.15 2.15 3m4eE1 GLN 150 HB3 -0.00 0.03 -0.05 -0.04 2.02 1.95 3m4eE1 GLN 150 HG2 0.09 0.03 -0.06 -0.04 2.40 2.42 3m4eE1 GLN 150 HG3 0.22 0.03 -0.35 -0.04 2.39 2.26 3m4eE1 GLN 150 HE21 0.14 -0.00 -0.07 -0.04 6.97 6.99 3m4eE1 GLN 150 HE22 0.21 0.00 -0.09 -0.04 7.69 7.77 3m4eE1 PRO 151 HA 0.04 0.00 0.57 -0.51 4.44 4.54 3m4eE1 PRO 151 HB2 0.07 0.25 0.13 -0.04 2.28 2.70 3m4eE1 PRO 151 HB3 0.05 -0.02 0.13 -0.04 2.02 2.14 3m4eE1 PRO 151 HG2 0.03 0.01 -0.07 -0.04 2.03 1.95 3m4eE1 PRO 151 HG3 0.05 0.01 0.08 -0.04 2.03 2.12 3m4eE1 PRO 151 HD2 0.03 0.14 0.19 -0.04 3.68 4.00 3m4eE1 PRO 151 HD3 0.04 0.11 -0.02 -0.04 3.65 3.75 3m4eE1 ASP 152 H 0.07 0.08 0.25 -0.55 8.40 8.25 3m4eE1 ASP 152 HA -0.14 0.37 0.60 -0.75 4.63 4.70 3m4eE1 ASP 152 HB2 0.25 -0.06 0.19 -0.04 2.71 3.05 3m4eE1 ASP 152 HB3 0.22 -0.04 0.10 -0.04 2.70 2.95 3m4eE1 PHE 153 H 0.23 0.10 -0.13 -0.55 8.34 7.99 3m4eE1 PHE 153 HA -0.02 0.30 0.88 -0.75 4.62 5.01 3m4eE1 PHE 153 HB2 0.06 -0.11 -0.08 -0.04 3.15 2.98 3m4eE1 PHE 153 HB3 0.05 0.05 -0.23 -0.04 3.06 2.90 3m4eE1 PHE 153 HD2 0.16 -0.08 -0.55 -0.04 7.28 6.77 3m4eE1 PHE 153 HE2 0.34 -0.03 -0.20 -0.04 7.38 7.45 3m4eE1 PHE 153 HZ 0.54 0.12 -0.11 -0.04 7.32 7.83 3m4eE1 LYS 154 H 0.12 0.55 0.24 -0.55 8.42 8.77 3m4eE1 LYS 154 HA 0.08 0.13 0.91 -0.75 4.32 4.69 3m4eE1 LYS 154 HB2 0.05 -0.02 0.06 -0.04 1.87 1.91 3m4eE1 LYS 154 HB3 0.04 0.02 0.02 -0.04 1.79 1.83 3m4eE1 LYS 154 HG2 0.02 0.03 -0.05 -0.04 1.46 1.42 3m4eE1 LYS 154 HG3 -0.00 0.00 -0.14 -0.04 1.46 1.28 3m4eE1 LYS 154 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.62 3m4eE1 LYS 154 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 3m4eE1 LYS 154 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 3m4eE1 LYS 154 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 3m4eE1 THR 155 H 0.08 0.18 0.15 -0.55 8.28 8.15 3m4eE1 THR 155 HA 0.09 0.15 0.91 -0.75 4.39 4.78 3m4eE1 THR 155 HB 0.10 -0.01 0.17 -0.04 4.32 4.54 3m4eE1 THR 155 HG23 0.20 0.00 -0.16 -0.04 1.22 1.22 3m4eE1 ILE 156 H 0.06 0.74 0.32 -0.55 8.25 8.83 3m4eE1 ILE 156 HA 0.03 0.18 1.14 -0.75 4.18 4.78 3m4eE1 ILE 156 HB 0.00 0.01 0.09 -0.04 1.89 1.95 3m4eE1 ILE 156 HG12 0.02 0.04 -0.23 -0.04 1.49 1.29 3m4eE1 ILE 156 HG13 0.04 -0.05 -0.48 -0.04 1.21 0.68 3m4eE1 ILE 156 HG23 -0.04 -0.00 -0.24 -0.04 0.93 0.60 3m4eE1 ILE 156 HD13 0.01 -0.00 -0.07 -0.04 0.88 0.77 3m4eE1 LEU 157 H -0.04 0.13 0.07 -0.55 8.37 7.98 3m4eE1 LEU 157 HA -0.66 0.15 0.77 -0.75 4.35 3.87 3m4eE1 LEU 157 HB2 -0.13 0.13 0.09 -0.04 1.64 1.69 3m4eE1 LEU 157 HB3 -0.15 -0.17 0.19 -0.04 1.64 1.47 3m4eE1 LEU 157 HG -0.52 0.19 -0.25 -0.04 1.64 1.02 3m4eE1 LEU 157 HD13 -1.21 0.06 0.08 -0.04 0.93 -0.18 3m4eE1 LEU 157 HD23 -0.28 -0.02 0.06 -0.04 0.89 0.61 3m4eE1 GLU 158 H -0.48 0.59 0.29 -0.55 8.60 8.46 3m4eE1 GLU 158 HA -0.17 0.03 0.52 -0.75 4.29 3.91 3m4eE1 GLU 158 HB2 -0.26 -0.03 -0.06 -0.04 2.09 1.70 3m4eE1 GLU 158 HB3 -0.15 -0.01 -0.02 -0.04 1.99 1.77 3m4eE1 GLU 158 HG2 -0.13 -0.00 -0.22 -0.04 2.34 1.95 3m4eE1 GLU 158 HG3 -0.15 -0.03 -0.37 -0.04 2.34 1.74 3m4eE1 SER 159 H -0.14 0.05 0.12 -0.55 8.46 7.94 3m4eE1 SER 159 HA -0.17 0.09 0.41 -0.75 4.49 4.07 3m4eE1 SER 159 HB2 -0.09 -0.06 0.14 -0.04 3.95 3.89 3m4eE1 SER 159 HB3 -0.08 0.07 0.06 -0.04 3.93 3.93 3m4eE1 PRO 160 HA -0.19 0.17 0.90 -0.51 4.44 4.81 3m4eE1 PRO 160 HB2 -0.20 0.14 0.17 -0.04 2.28 2.35 3m4eE1 PRO 160 HB3 -0.56 -0.09 0.23 -0.04 2.02 1.56 3m4eE1 PRO 160 HG2 -0.13 0.00 0.05 -0.04 2.03 1.91 3m4eE1 PRO 160 HG3 -0.99 -0.02 0.06 -0.04 2.03 1.05 3m4eE1 PRO 160 HD2 -0.20 -0.02 0.25 -0.04 3.68 3.67 3m4eE1 PRO 160 HD3 -0.43 0.36 0.24 -0.04 3.65 3.77 3m4eE1 THR 161 H -0.06 0.59 0.40 -0.55 8.28 8.65 3m4eE1 THR 161 HA -0.01 0.22 0.84 -0.75 4.39 4.69 3m4eE1 THR 161 HB -0.01 -0.03 0.25 -0.04 4.32 4.50 3m4eE1 THR 161 HG23 -0.03 0.05 -0.09 -0.04 1.22 1.10 3m4eE1 ASP 162 H 0.01 0.16 0.22 -0.55 8.40 8.24 3m4eE1 ASP 162 HA 0.05 0.36 0.82 -0.75 4.63 5.11 3m4eE1 ASP 162 HB2 0.03 0.00 0.22 -0.04 2.71 2.92 3m4eE1 ASP 162 HB3 0.03 0.05 0.12 -0.04 2.70 2.85 3m4eE1 LYS 163 H 0.02 -0.11 -0.08 -0.55 8.42 7.69 3m4eE1 LYS 163 HA 0.05 0.25 0.96 -0.75 4.32 4.82 3m4eE1 LYS 163 HB2 0.02 -0.07 0.04 -0.04 1.87 1.82 3m4eE1 LYS 163 HB3 0.03 0.19 0.10 -0.04 1.79 2.07 3m4eE1 LYS 163 HG2 0.02 -0.14 -0.20 -0.04 1.46 1.10 3m4eE1 LYS 163 HG3 0.02 -0.00 -0.05 -0.04 1.46 1.39 3m4eE1 LYS 163 HD2 0.04 -0.06 -0.01 -0.04 1.69 1.63 3m4eE1 LYS 163 HD3 0.04 0.19 -0.07 -0.04 1.68 1.80 3m4eE1 LYS 163 HE2 0.03 -0.04 0.03 -0.04 2.99 2.97 3m4eE1 LYS 163 HE3 0.03 0.19 -0.04 -0.04 2.99 3.13 3m4eE1 LYS 164 H -0.00 -0.04 0.04 -0.55 8.42 7.86 3m4eE1 LYS 164 HA 0.01 0.35 1.02 -0.75 4.32 4.94 3m4eE1 LYS 164 HB2 -0.02 0.08 0.08 -0.04 1.87 1.97 3m4eE1 LYS 164 HB3 -0.00 -0.00 -0.15 -0.04 1.79 1.59 3m4eE1 LYS 164 HG2 -0.03 -0.20 0.11 -0.04 1.46 1.29 3m4eE1 LYS 164 HG3 -0.06 0.10 -0.13 -0.04 1.46 1.33 3m4eE1 LYS 164 HD2 -0.01 -0.03 -0.05 -0.04 1.69 1.56 3m4eE1 LYS 164 HD3 -0.03 0.02 -0.05 -0.04 1.68 1.58 3m4eE1 LYS 164 HE2 -0.04 0.03 -0.10 -0.04 2.99 2.85 3m4eE1 LYS 164 HE3 -0.02 0.03 -0.07 -0.04 2.99 2.89 3m4eE1 VAL 165 H -0.05 0.64 0.40 -0.55 8.24 8.68 3m4eE1 VAL 165 HA -0.31 0.16 0.72 -0.75 4.13 3.96 3m4eE1 VAL 165 HB -0.15 0.07 -0.14 -0.04 2.12 1.86 3m4eE1 VAL 165 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.84 3m4eE1 VAL 165 HG23 -0.83 0.03 0.02 -0.04 0.95 0.14 3m4eE1 GLY 166 H -0.62 0.38 0.24 -0.55 8.43 7.89 3m4eE1 GLY 166 HA2 -0.10 0.20 0.84 -0.51 4.01 4.43 3m4eE1 GLY 166 HA3 -0.15 0.00 0.42 -0.51 4.01 3.77 3m4eE1 TRP 167 H 0.14 0.66 0.48 -0.55 7.97 8.70 3m4eE1 TRP 167 HA -0.26 0.26 1.09 -0.75 4.62 4.96 3m4eE1 TRP 167 HB2 -0.83 -0.06 0.09 -0.04 3.23 2.39 3m4eE1 TRP 167 HB3 -0.79 -0.01 -0.03 -0.04 3.23 2.36 3m4eE1 TRP 167 HD1 -0.43 -0.06 -0.34 -0.04 7.22 6.36 3m4eE1 TRP 167 HE1 -0.18 0.48 -0.10 -0.04 10.20 10.36 3m4eE1 TRP 167 HE3 -0.15 0.06 -0.11 -0.04 7.59 7.35 3m4eE1 TRP 167 HZ2 0.12 -0.09 -0.06 -0.04 7.44 7.37 3m4eE1 TRP 167 HZ3 0.09 -0.02 -0.23 -0.04 7.13 6.93 3m4eE1 TRP 167 HH2 0.15 0.08 -0.23 -0.04 7.19 7.16 3m4eE1 LYS 168 H 0.04 0.67 0.36 -0.55 8.42 8.93 3m4eE1 LYS 168 HA 0.09 0.33 0.96 -0.75 4.32 4.94 3m4eE1 LYS 168 HB2 0.04 0.00 -0.01 -0.04 1.87 1.86 3m4eE1 LYS 168 HB3 0.02 0.01 -0.09 -0.04 1.79 1.68 3m4eE1 LYS 168 HG2 -0.02 0.03 -0.02 -0.04 1.46 1.41 3m4eE1 LYS 168 HG3 0.02 -0.04 0.04 -0.04 1.46 1.44 3m4eE1 LYS 168 HD2 0.01 0.01 -0.08 -0.04 1.69 1.58 3m4eE1 LYS 168 HD3 -0.02 -0.00 -0.10 -0.04 1.68 1.52 3m4eE1 LYS 168 HE2 -0.04 -0.01 -0.10 -0.04 2.99 2.80 3m4eE1 LYS 168 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.87 3m4eE1 VAL 169 H 0.07 0.77 0.33 -0.55 8.24 8.87 3m4eE1 VAL 169 HA 0.06 0.34 1.00 -0.75 4.13 4.78 3m4eE1 VAL 169 HB -0.36 -0.02 0.20 -0.04 2.12 1.90 3m4eE1 VAL 169 HG13 -0.24 -0.01 -0.22 -0.04 0.97 0.47 3m4eE1 VAL 169 HG23 -0.39 -0.02 -0.11 -0.04 0.95 0.40 3m4eE1 ILE 170 H 0.16 0.48 0.24 -0.55 8.25 8.58 3m4eE1 ILE 170 HA 0.25 0.25 1.14 -0.75 4.18 5.06 3m4eE1 ILE 170 HB 0.09 0.12 0.10 -0.04 1.89 2.16 3m4eE1 ILE 170 HG12 0.07 0.06 0.10 -0.04 1.49 1.68 3m4eE1 ILE 170 HG13 0.06 -0.08 -0.08 -0.04 1.21 1.06 3m4eE1 ILE 170 HG23 0.06 -0.02 -0.14 -0.04 0.93 0.78 3m4eE1 ILE 170 HD13 0.03 0.00 -0.04 -0.04 0.88 0.83 3m4eE1 PHE 171 H 0.20 0.69 0.34 -0.55 8.34 9.02 3m4eE1 PHE 171 HA -1.28 0.06 0.55 -0.75 4.62 3.20 3m4eE1 PHE 171 HB2 -0.04 0.09 0.19 -0.04 3.15 3.36 3m4eE1 PHE 171 HB3 0.14 -0.06 0.22 -0.04 3.06 3.32 3m4eE1 PHE 171 HD2 -0.09 -0.02 -0.17 -0.04 7.28 6.96 3m4eE1 PHE 171 HE2 -0.03 -0.11 -0.10 -0.04 7.38 7.10 3m4eE1 PHE 171 HZ -0.17 0.03 -0.15 -0.04 7.32 6.98 3m4eE1 ASN 172 H -0.97 0.72 0.43 -0.55 8.53 8.17 3m4eE1 ASN 172 HA -0.14 0.07 0.78 -0.75 4.76 4.71 3m4eE1 ASN 172 HB2 -0.13 -0.11 -0.11 -0.04 2.88 2.48 3m4eE1 ASN 172 HB3 -0.28 0.20 0.08 -0.04 2.79 2.75 3m4eE1 ASN 172 HD21 -0.01 -0.11 -0.07 -0.04 7.03 6.80 3m4eE1 ASN 172 HD22 -0.06 0.50 -0.07 -0.04 7.74 8.07 3m4eE1 ASN 173 H -0.59 0.45 0.32 -0.55 8.53 8.16 3m4eE1 ASN 173 HA -0.16 0.13 0.59 -0.75 4.76 4.56 3m4eE1 ASN 173 HB2 -0.03 -0.01 -0.10 -0.04 2.88 2.70 3m4eE1 ASN 173 HB3 -0.05 0.05 -0.15 -0.04 2.79 2.60 3m4eE1 ASN 173 HD21 -0.00 -0.02 -0.14 -0.04 7.03 6.83 3m4eE1 ASN 173 HD22 -0.00 0.00 -0.17 -0.04 7.74 7.53 3m4eE1 MET 174 H 0.09 0.63 0.34 -0.55 8.47 8.98 3m4eE1 MET 174 HA 0.01 0.11 0.84 -0.75 4.52 4.72 3m4eE1 MET 174 HB2 0.28 0.03 -0.18 -0.04 2.15 2.23 3m4eE1 MET 174 HB3 0.26 0.01 -0.03 -0.04 2.03 2.23 3m4eE1 MET 174 HG2 0.13 0.26 -0.08 -0.04 2.63 2.90 3m4eE1 MET 174 HG3 0.14 -0.07 0.18 -0.04 2.56 2.77 3m4eE1 MET 174 HE3 0.23 0.07 -0.04 -0.04 2.10 2.31 3m4eE1 VAL 175 H 0.06 0.14 0.19 -0.55 8.24 8.08 3m4eE1 VAL 175 HA 0.05 0.16 0.73 -0.75 4.13 4.31 3m4eE1 VAL 175 HB 0.05 -0.03 0.15 -0.04 2.12 2.25 3m4eE1 VAL 175 HG13 0.07 0.01 -0.25 -0.04 0.97 0.76 3m4eE1 VAL 175 HG23 0.00 0.01 -0.05 -0.04 0.95 0.88 3m4eE1 ASN 176 H 0.19 0.54 0.20 -0.55 8.53 8.91 3m4eE1 ASN 176 HA 0.09 0.17 0.91 -0.75 4.76 5.18 3m4eE1 ASN 176 HB2 0.12 0.09 0.03 -0.04 2.88 3.08 3m4eE1 ASN 176 HB3 0.31 -0.08 0.11 -0.04 2.79 3.09 3m4eE1 ASN 176 HD21 -0.13 0.25 -0.09 -0.04 7.03 7.02 3m4eE1 ASN 176 HD22 -0.21 0.23 -0.03 -0.04 7.74 7.70 3m4eE1 GLN 177 H 0.07 0.27 0.11 -0.55 8.47 8.37 3m4eE1 GLN 177 HA 0.08 0.03 0.36 -0.75 4.36 4.07 3m4eE1 GLN 177 HB2 -0.08 0.13 0.01 -0.04 2.15 2.17 3m4eE1 GLN 177 HB3 0.02 -0.02 0.19 -0.04 2.02 2.17 3m4eE1 GLN 177 HG2 0.00 -0.02 0.08 -0.04 2.40 2.42 3m4eE1 GLN 177 HG3 -0.01 -0.03 -0.07 -0.04 2.39 2.23 3m4eE1 GLN 177 HE21 -0.13 0.39 0.20 -0.04 6.97 7.38 3m4eE1 GLN 177 HE22 -0.10 0.02 -0.03 -0.04 7.69 7.54 3m4eE1 ASN 178 H 0.13 0.07 -0.25 -0.55 8.53 7.94 3m4eE1 ASN 178 HA 0.11 -0.03 0.25 -0.75 4.76 4.34 3m4eE1 ASN 178 HB2 0.33 0.35 0.16 -0.04 2.88 3.69 3m4eE1 ASN 178 HB3 0.08 -0.03 0.09 -0.04 2.79 2.88 3m4eE1 ASN 178 HD21 0.06 -0.03 -0.06 -0.04 7.03 6.97 3m4eE1 ASN 178 HD22 0.11 0.04 -0.06 -0.04 7.74 7.79 3m4eE1 TRP 179 H 0.52 0.58 -0.59 -0.55 7.97 7.93 3m4eE1 TRP 179 HA -0.03 0.16 0.75 -0.75 4.62 4.75 3m4eE1 TRP 179 HB2 0.16 0.12 0.04 -0.04 3.23 3.51 3m4eE1 TRP 179 HB3 0.07 -0.12 0.11 -0.04 3.23 3.25 3m4eE1 TRP 179 HD1 0.02 0.21 0.07 -0.04 7.22 7.47 3m4eE1 TRP 179 HE1 0.00 -0.03 0.04 -0.04 10.20 10.17 3m4eE1 TRP 179 HE3 0.06 -0.03 0.01 -0.04 7.59 7.60 3m4eE1 TRP 179 HZ2 -0.00 -0.02 0.01 -0.04 7.44 7.38 3m4eE1 TRP 179 HZ3 0.00 -0.03 0.00 -0.04 7.13 7.06 3m4eE1 TRP 179 HH2 -0.01 -0.03 0.01 -0.04 7.19 7.11 3m4eE1 GLY 180 H -0.00 0.15 0.14 -0.55 8.43 8.17 3m4eE1 GLY 180 HA2 -0.83 0.05 0.18 -0.51 4.01 2.89 3m4eE1 GLY 180 HA3 -0.53 0.03 0.77 -0.51 4.01 3.77 3m4eE1 PRO 181 HA -0.15 0.18 0.47 -0.51 4.44 4.42 3m4eE1 PRO 181 HB2 -0.04 -0.01 -0.17 -0.04 2.28 2.02 3m4eE1 PRO 181 HB3 -0.04 -0.03 -0.20 -0.04 2.02 1.71 3m4eE1 PRO 181 HG2 -0.05 0.00 -0.03 -0.04 2.03 1.91 3m4eE1 PRO 181 HG3 -0.05 0.04 -0.03 -0.04 2.03 1.95 3m4eE1 PRO 181 HD2 -0.08 0.11 0.38 -0.04 3.68 4.05 3m4eE1 PRO 181 HD3 -0.07 0.08 0.05 -0.04 3.65 3.66 3m4eE1 TYR 182 H 0.05 0.76 0.39 -0.55 8.29 8.94 3m4eE1 TYR 182 HA 0.04 0.15 0.95 -0.75 4.56 4.95 3m4eE1 TYR 182 HB2 -0.11 0.10 0.08 -0.04 3.06 3.08 3m4eE1 TYR 182 HB3 -0.06 -0.05 0.07 -0.04 2.98 2.90 3m4eE1 TYR 182 HD2 0.00 0.03 -0.02 -0.04 7.15 7.12 3m4eE1 TYR 182 HE2 0.06 0.05 -0.14 -0.04 6.85 6.78 3m4eE1 ASP 183 H 0.21 0.08 0.24 -0.55 8.40 8.39 3m4eE1 ASP 183 HA 0.49 0.23 0.72 -0.75 4.63 5.32 3m4eE1 ASP 183 HB2 0.24 0.13 0.27 -0.04 2.71 3.31 3m4eE1 ASP 183 HB3 0.14 0.12 -0.01 -0.04 2.70 2.90 3m4eE1 ARG 184 H 0.32 0.30 0.13 -0.55 8.46 8.65 3m4eE1 ARG 184 HA 0.23 0.08 0.38 -0.75 4.34 4.28 3m4eE1 ARG 184 HB2 0.19 0.04 0.06 -0.04 1.90 2.15 3m4eE1 ARG 184 HB3 0.20 -0.00 0.07 -0.04 1.80 2.02 3m4eE1 ARG 184 HG2 0.53 -0.03 -0.03 -0.04 1.67 2.10 3m4eE1 ARG 184 HG3 0.43 0.12 0.05 -0.04 1.67 2.23 3m4eE1 ARG 184 HD2 0.09 -0.07 -0.02 -0.04 3.22 3.18 3m4eE1 ARG 184 HD3 0.07 0.01 0.02 -0.04 3.22 3.27 3m4eE1 ASP 185 H 0.17 -0.03 -0.35 -0.55 8.40 7.65 3m4eE1 ASP 185 HA 0.16 0.29 0.96 -0.75 4.63 5.28 3m4eE1 ASP 185 HB2 0.11 -0.02 -0.03 -0.04 2.71 2.73 3m4eE1 ASP 185 HB3 0.10 0.03 0.07 -0.04 2.70 2.86 3m4eE1 SER 186 H 0.20 0.04 -0.12 -0.55 8.46 8.04 3m4eE1 SER 186 HA 0.23 0.04 0.38 -0.75 4.49 4.38 3m4eE1 SER 186 HB2 0.24 -0.01 0.15 -0.04 3.95 4.29 3m4eE1 SER 186 HB3 0.36 0.06 0.06 -0.04 3.93 4.37 3m4eE1 TRP 187 H 0.30 0.18 0.19 -0.55 7.97 8.09 3m4eE1 TRP 187 HA 0.10 0.13 0.45 -0.75 4.62 4.55 3m4eE1 TRP 187 HB2 0.07 0.17 -0.21 -0.04 3.23 3.22 3m4eE1 TRP 187 HB3 0.06 -0.04 0.04 -0.04 3.23 3.25 3m4eE1 TRP 187 HD1 0.04 -0.05 -0.28 -0.04 7.22 6.89 3m4eE1 TRP 187 HE1 0.02 -0.02 -0.12 -0.04 10.20 10.04 3m4eE1 TRP 187 HE3 0.08 0.13 0.06 -0.04 7.59 7.82 3m4eE1 TRP 187 HZ2 0.03 0.02 -0.01 -0.04 7.44 7.44 3m4eE1 TRP 187 HZ3 0.07 -0.00 0.23 -0.04 7.13 7.39 3m4eE1 TRP 187 HH2 0.07 -0.00 -0.01 -0.04 7.19 7.20 3m4eE1 ASN 188 H -0.75 0.45 0.17 -0.55 8.53 7.85 3m4eE1 ASN 188 HA -0.05 0.20 0.84 -0.75 4.76 5.00 3m4eE1 ASN 188 HB2 0.03 0.05 0.00 -0.04 2.88 2.92 3m4eE1 ASN 188 HB3 -0.15 0.05 0.14 -0.04 2.79 2.79 3m4eE1 ASN 188 HD21 0.17 0.01 0.04 -0.04 7.03 7.21 3m4eE1 ASN 188 HD22 0.16 0.05 0.03 -0.04 7.74 7.94 3m4eE1 PRO 189 HA 0.05 0.11 0.43 -0.51 4.44 4.52 3m4eE1 PRO 189 HB2 -0.04 0.00 0.07 -0.04 2.28 2.27 3m4eE1 PRO 189 HB3 0.06 0.06 0.09 -0.04 2.02 2.18 3m4eE1 PRO 189 HG2 0.05 0.06 0.10 -0.04 2.03 2.19 3m4eE1 PRO 189 HG3 0.15 0.07 0.06 -0.04 2.03 2.27 3m4eE1 PRO 189 HD2 -0.02 0.07 0.23 -0.04 3.68 3.92 3m4eE1 PRO 189 HD3 0.04 0.23 0.25 -0.04 3.65 4.12 3m4eE1 VAL 190 H -0.22 0.04 -0.12 -0.55 8.24 7.38 3m4eE1 VAL 190 HA -0.30 0.19 0.65 -0.75 4.13 3.91 3m4eE1 VAL 190 HB -0.63 -0.06 0.08 -0.04 2.12 1.47 3m4eE1 VAL 190 HG13 -0.88 0.02 -0.14 -0.04 0.97 -0.07 3m4eE1 VAL 190 HG23 -0.21 -0.00 -0.00 -0.04 0.95 0.69 3m4eE1 TYR 191 H -0.27 -0.06 -0.06 -0.55 8.29 7.34 3m4eE1 TYR 191 HA -0.20 0.44 1.00 -0.75 4.56 5.04 3m4eE1 TYR 191 HB2 -0.17 -0.04 -0.01 -0.04 3.06 2.80 3m4eE1 TYR 191 HB3 -0.15 0.01 0.07 -0.04 2.98 2.87 3m4eE1 TYR 191 HD2 -0.06 0.22 0.07 -0.04 7.15 7.33 3m4eE1 TYR 191 HE2 -0.03 0.01 -0.01 -0.04 6.85 6.78 3m4eE1 GLY 192 H -0.65 0.45 -0.03 -0.55 8.43 7.65 3m4eE1 GLY 192 HA2 -2.64 0.06 0.41 -0.51 4.01 1.33 3m4eE1 GLY 192 HA3 -0.89 0.20 0.60 -0.51 4.01 3.40 3m4eE1 ASN 193 H -0.07 0.78 0.34 -0.55 8.53 9.03 3m4eE1 ASN 193 HA 0.05 0.06 0.53 -0.75 4.76 4.65 3m4eE1 ASN 193 HB2 0.42 0.11 0.12 -0.04 2.88 3.49 3m4eE1 ASN 193 HB3 0.33 -0.10 -0.07 -0.04 2.79 2.92 3m4eE1 ASN 193 HD21 0.18 0.09 -0.06 -0.04 7.03 7.21 3m4eE1 ASN 193 HD22 0.29 0.07 -0.10 -0.04 7.74 7.96 3m4eE1 GLN 194 H -0.29 0.16 -0.00 -0.55 8.47 7.79 3m4eE1 GLN 194 HA -0.11 0.21 0.59 -0.75 4.36 4.29 3m4eE1 GLN 194 HB2 -1.09 -0.01 -0.03 -0.04 2.15 0.98 3m4eE1 GLN 194 HB3 -0.45 0.05 0.05 -0.04 2.02 1.62 3m4eE1 GLN 194 HG2 -0.16 0.10 -0.22 -0.04 2.40 2.09 3m4eE1 GLN 194 HG3 -0.18 0.07 -0.23 -0.04 2.39 2.01 3m4eE1 GLN 194 HE21 0.15 -0.02 -0.03 -0.04 6.97 7.03 3m4eE1 GLN 194 HE22 0.08 0.03 -0.06 -0.04 7.69 7.69 3m4eE1 LEU 195 H -0.26 0.11 -0.49 -0.55 8.37 7.18 3m4eE1 LEU 195 HA -0.47 0.02 0.22 -0.75 4.35 3.36 3m4eE1 LEU 195 HB2 -0.49 0.03 -0.07 -0.04 1.64 1.07 3m4eE1 LEU 195 HB3 -1.67 -0.01 -0.11 -0.04 1.64 -0.18 3m4eE1 LEU 195 HG -0.37 -0.01 -0.29 -0.04 1.64 0.94 3m4eE1 LEU 195 HD13 -1.74 0.00 -0.24 -0.04 0.93 -1.08 3m4eE1 LEU 195 HD23 -0.75 0.01 -0.16 -0.04 0.89 -0.05 3m4eE1 PHE 196 H -1.36 0.11 -0.28 -0.55 8.34 6.25 3m4eE1 PHE 196 HA -0.21 0.29 0.87 -0.75 4.62 4.81 3m4eE1 PHE 196 HB2 -0.60 0.02 -0.03 -0.04 3.15 2.50 3m4eE1 PHE 196 HB3 -0.02 -0.03 0.09 -0.04 3.06 3.06 3m4eE1 PHE 196 HD2 -0.61 0.05 -0.14 -0.04 7.28 6.54 3m4eE1 PHE 196 HE2 -2.02 -0.02 -0.15 -0.04 7.38 5.15 3m4eE1 PHE 196 HZ -1.38 0.01 -0.15 -0.04 7.32 5.76 3m4eE1 MET 197 H -0.12 0.40 -0.45 -0.55 8.47 7.75 3m4eE1 MET 197 HA -0.02 0.16 0.57 -0.75 4.52 4.47 3m4eE1 MET 197 HB2 0.02 -0.05 -0.04 -0.04 2.15 2.04 3m4eE1 MET 197 HB3 -0.18 0.04 -0.02 -0.04 2.03 1.83 3m4eE1 MET 197 HG2 -0.19 0.02 -0.33 -0.04 2.63 2.09 3m4eE1 MET 197 HG3 -0.16 -0.02 -0.05 -0.04 2.56 2.29 3m4eE1 MET 197 HE3 0.04 0.04 -0.19 -0.04 2.10 1.94 3m4eE1 LYS 198 H -0.20 0.69 0.12 -0.55 8.42 8.48 3m4eE1 LYS 198 HA -0.09 0.07 0.39 -0.75 4.32 3.94 3m4eE1 LYS 198 HB2 -0.07 0.04 -0.70 -0.04 1.87 1.09 3m4eE1 LYS 198 HB3 -0.19 -0.07 -0.08 -0.04 1.79 1.41 3m4eE1 LYS 198 HG2 -0.08 -0.03 -0.24 -0.04 1.46 1.07 3m4eE1 LYS 198 HG3 -0.04 -0.06 -0.12 -0.04 1.46 1.19 3m4eE1 LYS 198 HD2 -0.09 -0.05 -0.08 -0.04 1.69 1.43 3m4eE1 LYS 198 HD3 -0.05 -0.07 -0.07 -0.04 1.68 1.45 3m4eE1 LYS 198 HE2 -0.02 -0.08 -0.07 -0.04 2.99 2.78 3m4eE1 LYS 198 HE3 -0.06 0.07 -0.14 -0.04 2.99 2.81 3m4eE1 THR 199 H -0.25 0.19 0.06 -0.55 8.28 7.74 3m4eE1 THR 199 HA -0.15 0.28 0.89 -0.75 4.39 4.65 3m4eE1 THR 199 HB 0.03 -0.15 0.09 -0.04 4.32 4.25 3m4eE1 THR 199 HG23 -0.06 0.03 -0.16 -0.04 1.22 0.99 3m4eE1 ARG 200 H -0.08 0.13 0.14 -0.55 8.46 8.10 3m4eE1 ARG 200 HA 0.04 0.24 0.76 -0.75 4.34 4.62 3m4eE1 ARG 200 HB2 -0.16 -0.03 0.11 -0.04 1.90 1.79 3m4eE1 ARG 200 HB3 -0.28 0.04 0.06 -0.04 1.80 1.57 3m4eE1 ARG 200 HG2 -0.83 0.07 -0.05 -0.04 1.67 0.82 3m4eE1 ARG 200 HG3 -0.49 -0.00 -0.09 -0.04 1.67 1.06 3m4eE1 ARG 200 HD2 -0.46 -0.00 0.00 -0.04 3.22 2.72 3m4eE1 ARG 200 HD3 -1.10 -0.01 -0.01 -0.04 3.22 2.07 3m4eE1 ASN 201 H 0.19 -0.01 0.04 -0.55 8.53 8.21 3m4eE1 ASN 201 HA 0.52 0.23 0.88 -0.75 4.76 5.64 3m4eE1 ASN 201 HB2 0.16 -0.05 0.03 -0.04 2.88 2.98 3m4eE1 ASN 201 HB3 0.26 0.08 0.16 -0.04 2.79 3.26 3m4eE1 ASN 201 HD21 0.06 -0.04 0.01 -0.04 7.03 7.02 3m4eE1 ASN 201 HD22 0.08 0.24 0.17 -0.04 7.74 8.18 3m4eE1 GLY 202 H 0.44 -0.01 -0.19 -0.55 8.43 8.12 3m4eE1 GLY 202 HA2 0.12 0.03 0.36 -0.51 4.01 4.01 3m4eE1 GLY 202 HA3 0.19 0.01 0.24 -0.51 4.01 3.94 3m4eE1 SER 203 H 0.01 0.08 0.13 -0.55 8.46 8.13 3m4eE1 SER 203 HA -0.34 0.23 0.61 -0.75 4.49 4.24 3m4eE1 SER 203 HB2 -0.15 0.00 0.13 -0.04 3.95 3.89 3m4eE1 SER 203 HB3 -0.11 0.04 0.06 -0.04 3.93 3.89 3m4eE1 MET 204 H 0.05 -0.06 -0.37 -0.55 8.47 7.55 3m4eE1 MET 204 HA -0.02 0.08 0.46 -0.75 4.52 4.29 3m4eE1 MET 204 HB2 -0.04 0.13 -0.10 -0.04 2.15 2.11 3m4eE1 MET 204 HB3 -0.02 -0.01 0.05 -0.04 2.03 2.01 3m4eE1 MET 204 HG2 -0.03 0.08 -0.07 -0.04 2.63 2.56 3m4eE1 MET 204 HG3 0.00 -0.15 -0.03 -0.04 2.56 2.34 3m4eE1 MET 204 HE3 -0.07 -0.02 -0.06 -0.04 2.10 1.91 3m4eE1 LYS 205 H -0.00 0.04 0.10 -0.55 8.42 8.00 3m4eE1 LYS 205 HA 0.11 0.31 0.57 -0.75 4.32 4.56 3m4eE1 LYS 205 HB2 0.04 -0.02 0.19 -0.04 1.87 2.04 3m4eE1 LYS 205 HB3 0.01 0.04 0.13 -0.04 1.79 1.93 3m4eE1 LYS 205 HG2 -0.01 -0.01 0.05 -0.04 1.46 1.45 3m4eE1 LYS 205 HG3 -0.01 -0.20 -0.22 -0.04 1.46 0.99 3m4eE1 LYS 205 HD2 0.01 0.04 -0.00 -0.04 1.69 1.70 3m4eE1 LYS 205 HD3 0.00 0.04 0.02 -0.04 1.68 1.70 3m4eE1 LYS 205 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.92 3m4eE1 LYS 205 HE3 0.01 -0.02 -0.09 -0.04 2.99 2.84 3m4eE1 ALA 206 H 0.19 0.57 0.09 -0.55 8.40 8.71 3m4eE1 ALA 206 HA -0.65 0.10 0.18 -0.75 4.34 3.22 3m4eE1 ALA 206 HB3 0.12 0.02 -0.35 -0.04 1.41 1.16 3m4eE1 ALA 207 H 0.00 0.12 -0.22 -0.55 8.40 7.75 3m4eE1 ALA 207 HA 0.24 0.09 0.27 -0.75 4.34 4.18 3m4eE1 ALA 207 HB3 0.06 0.02 0.01 -0.04 1.41 1.45 3m4eE1 ASP 208 H -0.11 0.36 -0.73 -0.55 8.40 7.36 3m4eE1 ASP 208 HA -0.01 0.19 0.78 -0.75 4.63 4.84 3m4eE1 ASP 208 HB2 -0.06 0.06 -0.01 -0.04 2.71 2.66 3m4eE1 ASP 208 HB3 -0.05 -0.03 0.09 -0.04 2.70 2.67 3m4eE1 ASN 209 H -0.47 0.63 -0.26 -0.55 8.53 7.89 3m4eE1 ASN 209 HA -0.30 0.18 0.90 -0.75 4.76 4.79 3m4eE1 ASN 209 HB2 -0.77 0.05 -0.18 -0.04 2.88 1.94 3m4eE1 ASN 209 HB3 -1.23 0.07 0.04 -0.04 2.79 1.63 3m4eE1 ASN 209 HD21 -0.75 0.46 0.12 -0.04 7.03 6.82 3m4eE1 ASN 209 HD22 -1.75 0.03 -0.01 -0.04 7.74 5.97 3m4eE1 PHE 210 H -0.04 0.18 -0.41 -0.55 8.34 7.52 3m4eE1 PHE 210 HA 0.00 0.32 0.91 -0.75 4.62 5.09 3m4eE1 PHE 210 HB2 -0.01 0.00 -0.03 -0.04 3.15 3.06 3m4eE1 PHE 210 HB3 0.02 0.06 -0.07 -0.04 3.06 3.03 3m4eE1 PHE 210 HD2 0.09 0.13 -0.08 -0.04 7.28 7.38 3m4eE1 PHE 210 HE2 0.09 -0.04 -0.23 -0.04 7.38 7.16 3m4eE1 PHE 210 HZ 0.04 0.03 -0.39 -0.04 7.32 6.96 3m4eE1 LEU 211 H 0.25 0.58 -0.01 -0.55 8.37 8.64 3m4eE1 LEU 211 HA 0.06 -0.04 0.19 -0.75 4.35 3.81 3m4eE1 LEU 211 HB2 0.13 0.05 -0.21 -0.04 1.64 1.57 3m4eE1 LEU 211 HB3 0.23 -0.05 -0.09 -0.04 1.64 1.69 3m4eE1 LEU 211 HG 0.03 0.11 -0.33 -0.04 1.64 1.41 3m4eE1 LEU 211 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.86 3m4eE1 LEU 211 HD23 0.13 0.03 -0.07 -0.04 0.89 0.94 3m4eE1 ASP 212 H 0.03 0.06 0.11 -0.55 8.40 8.05 3m4eE1 ASP 212 HA 0.06 0.19 0.49 -0.75 4.63 4.61 3m4eE1 ASP 212 HB2 0.02 0.09 0.12 -0.04 2.71 2.89 3m4eE1 ASP 212 HB3 0.00 -0.04 0.14 -0.04 2.70 2.76 3m4eE1 PRO 213 HA -0.51 0.09 0.31 -0.51 4.44 3.81 3m4eE1 PRO 213 HB2 -0.15 -0.02 -0.00 -0.04 2.28 2.06 3m4eE1 PRO 213 HB3 -0.35 0.11 0.08 -0.04 2.02 1.81 3m4eE1 PRO 213 HG2 -0.03 -0.06 0.09 -0.04 2.03 1.99 3m4eE1 PRO 213 HG3 0.03 0.11 0.09 -0.04 2.03 2.21 3m4eE1 PRO 213 HD2 0.03 0.05 0.24 -0.04 3.68 3.95 3m4eE1 PRO 213 HD3 0.13 0.26 0.18 -0.04 3.65 4.18 3m4eE1 ASN 214 H -0.05 0.09 -0.26 -0.55 8.53 7.77 3m4eE1 ASN 214 HA -0.04 0.07 0.37 -0.75 4.76 4.41 3m4eE1 ASN 214 HB2 -0.01 -0.03 -0.01 -0.04 2.88 2.79 3m4eE1 ASN 214 HB3 -0.01 0.03 0.02 -0.04 2.79 2.78 3m4eE1 ASN 214 HD21 -0.01 0.01 0.01 -0.04 7.03 7.00 3m4eE1 ASN 214 HD22 -0.01 0.01 0.00 -0.04 7.74 7.71 3m4eE1 LYS 215 H -0.04 0.38 -0.47 -0.55 8.42 7.74 3m4eE1 LYS 215 HA 0.00 0.14 0.77 -0.75 4.32 4.47 3m4eE1 LYS 215 HB2 0.00 0.07 0.07 -0.04 1.87 1.97 3m4eE1 LYS 215 HB3 0.02 -0.07 0.20 -0.04 1.79 1.90 3m4eE1 LYS 215 HG2 0.01 0.03 -0.03 -0.04 1.46 1.43 3m4eE1 LYS 215 HG3 -0.00 -0.08 -0.07 -0.04 1.46 1.27 3m4eE1 LYS 215 HD2 0.00 -0.03 0.04 -0.04 1.69 1.66 3m4eE1 LYS 215 HD3 0.01 -0.01 0.05 -0.04 1.68 1.69 3m4eE1 LYS 215 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 3m4eE1 LYS 215 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 3m4eE1 ALA 216 H -0.06 0.52 -0.38 -0.55 8.40 7.93 3m4eE1 ALA 216 HA 0.06 0.17 0.83 -0.75 4.34 4.64 3m4eE1 ALA 216 HB3 -0.09 -0.02 -0.04 -0.04 1.41 1.23 3m4eE1 SER 217 H 0.16 0.11 0.13 -0.55 8.46 8.31 3m4eE1 SER 217 HA 0.11 0.06 0.45 -0.75 4.49 4.36 3m4eE1 SER 217 HB2 0.28 0.08 0.18 -0.04 3.95 4.45 3m4eE1 SER 217 HB3 0.41 0.02 0.15 -0.04 3.93 4.47 3m4eE1 SER 218 H 0.06 0.16 0.23 -0.55 8.46 8.36 3m4eE1 SER 218 HA 0.00 0.13 0.43 -0.75 4.49 4.31 3m4eE1 SER 218 HB2 -0.00 -0.01 0.15 -0.04 3.95 4.04 3m4eE1 SER 218 HB3 0.01 0.09 0.18 -0.04 3.93 4.16 3m4eE1 LEU 219 H 0.08 0.02 -0.38 -0.55 8.37 7.54 3m4eE1 LEU 219 HA -0.03 0.22 0.33 -0.75 4.35 4.12 3m4eE1 LEU 219 HB2 -0.20 -0.08 -0.04 -0.04 1.64 1.28 3m4eE1 LEU 219 HB3 -0.26 0.09 -0.20 -0.04 1.64 1.24 3m4eE1 LEU 219 HG -0.20 0.08 -0.23 -0.04 1.64 1.25 3m4eE1 LEU 219 HD13 -0.04 -0.02 -0.07 -0.04 0.93 0.77 3m4eE1 LEU 219 HD23 -0.59 0.00 -0.12 -0.04 0.89 0.14 3m4eE1 LEU 220 H 0.23 0.23 -0.28 -0.55 8.37 8.01 3m4eE1 LEU 220 HA 0.43 0.13 0.34 -0.75 4.35 4.50 3m4eE1 LEU 220 HB2 -0.04 0.18 0.06 -0.04 1.64 1.80 3m4eE1 LEU 220 HB3 0.09 -0.02 -0.01 -0.04 1.64 1.66 3m4eE1 LEU 220 HG 0.50 -0.12 0.03 -0.04 1.64 2.00 3m4eE1 LEU 220 HD13 0.07 -0.01 -0.02 -0.04 0.93 0.93 3m4eE1 LEU 220 HD23 0.61 0.01 -0.02 -0.04 0.89 1.46 3m4eE1 SER 221 H 0.05 0.15 -0.36 -0.55 8.46 7.76 3m4eE1 SER 221 HA 0.14 -0.04 1.06 -0.75 4.49 4.90 3m4eE1 SER 221 HB2 0.03 0.03 0.05 -0.04 3.95 4.02 3m4eE1 SER 221 HB3 -0.03 0.07 0.02 -0.04 3.93 3.95 3m4eE1 SER 222 H 0.02 0.15 0.18 -0.55 8.46 8.27 3m4eE1 SER 222 HA 0.03 0.02 0.45 -0.75 4.49 4.24 3m4eE1 SER 222 HB2 -0.00 0.13 0.18 -0.04 3.95 4.22 3m4eE1 SER 222 HB3 -0.01 0.00 0.05 -0.04 3.93 3.93 3m4eE1 GLY 223 H 0.04 0.25 -0.07 -0.55 8.43 8.10 3m4eE1 GLY 223 HA2 0.05 0.21 0.29 -0.51 4.01 4.06 3m4eE1 GLY 223 HA3 0.01 0.27 0.94 -0.51 4.01 4.72 3m4eE1 PHE 224 H -0.33 0.61 0.24 -0.55 8.34 8.30 3m4eE1 PHE 224 HA -0.36 0.07 0.83 -0.75 4.62 4.41 3m4eE1 PHE 224 HB2 -1.09 -0.04 -0.05 -0.04 3.15 1.94 3m4eE1 PHE 224 HB3 -1.57 0.07 0.12 -0.04 3.06 1.64 3m4eE1 PHE 224 HD2 -0.29 -0.01 -0.10 -0.04 7.28 6.84 3m4eE1 PHE 224 HE2 -0.06 -0.02 -0.15 -0.04 7.38 7.11 3m4eE1 PHE 224 HZ -0.05 -0.05 -0.14 -0.04 7.32 7.04 3m4eE1 SER 225 H -0.73 0.14 0.08 -0.55 8.46 7.40 3m4eE1 SER 225 HA -0.45 0.26 0.99 -0.75 4.49 4.54 3m4eE1 SER 225 HB2 -0.38 -0.11 0.17 -0.04 3.95 3.59 3m4eE1 SER 225 HB3 -0.30 0.14 0.09 -0.04 3.93 3.82 3m4eE1 PRO 226 HA -1.17 -0.05 0.37 -0.51 4.44 3.09 3m4eE1 PRO 226 HB2 -0.43 0.20 -0.08 -0.04 2.28 1.93 3m4eE1 PRO 226 HB3 -0.69 -0.07 0.02 -0.04 2.02 1.24 3m4eE1 PRO 226 HG2 -0.28 0.05 -0.08 -0.04 2.03 1.68 3m4eE1 PRO 226 HG3 0.05 -0.04 -0.10 -0.04 2.03 1.90 3m4eE1 PRO 226 HD2 -0.21 0.21 -0.29 -0.04 3.68 3.35 3m4eE1 PRO 226 HD3 -0.39 0.24 0.08 -0.04 3.65 3.54 3m4eE1 ASP 227 H -1.53 0.07 0.00 -0.55 8.40 6.40 3m4eE1 ASP 227 HA -0.36 0.13 0.56 -0.75 4.63 4.20 3m4eE1 ASP 227 HB2 -0.34 0.12 -0.17 -0.04 2.71 2.28 3m4eE1 ASP 227 HB3 -0.27 -0.06 0.17 -0.04 2.70 2.50 3m4eE1 PHE 228 H -0.54 0.44 0.15 -0.55 8.34 7.85 3m4eE1 PHE 228 HA -0.57 0.32 1.08 -0.75 4.62 4.70 3m4eE1 PHE 228 HB2 -0.93 -0.05 0.05 -0.04 3.15 2.19 3m4eE1 PHE 228 HB3 -3.00 0.07 0.04 -0.04 3.06 0.13 3m4eE1 PHE 228 HD2 -0.53 0.11 -0.05 -0.04 7.28 6.77 3m4eE1 PHE 228 HE2 -0.01 0.02 -0.09 -0.04 7.38 7.26 3m4eE1 PHE 228 HZ 0.23 0.00 -0.13 -0.04 7.32 7.38 3m4eE1 ALA 229 H 0.02 0.82 0.44 -0.55 8.40 9.14 3m4eE1 ALA 229 HA 0.11 0.25 1.04 -0.75 4.34 4.99 3m4eE1 ALA 229 HB3 0.16 -0.02 -0.06 -0.04 1.41 1.46 3m4eE1 THR 230 H 0.20 0.61 0.29 -0.55 8.28 8.83 3m4eE1 THR 230 HA 0.39 0.22 1.03 -0.75 4.39 5.28 3m4eE1 THR 230 HB 0.21 -0.02 0.10 -0.04 4.32 4.58 3m4eE1 THR 230 HG23 0.20 0.01 -0.16 -0.04 1.22 1.22 3m4eE1 VAL 231 H 0.17 0.62 0.20 -0.55 8.24 8.68 3m4eE1 VAL 231 HA 0.10 0.30 1.14 -0.75 4.13 4.91 3m4eE1 VAL 231 HB 0.04 -0.15 0.12 -0.04 2.12 2.08 3m4eE1 VAL 231 HG13 0.07 0.00 -0.20 -0.04 0.97 0.81 3m4eE1 VAL 231 HG23 0.07 0.00 -0.23 -0.04 0.95 0.76 3m4eE1 ILE 232 H 0.14 0.67 0.35 -0.55 8.25 8.87 3m4eE1 ILE 232 HA 0.14 0.31 1.20 -0.75 4.18 5.07 3m4eE1 ILE 232 HB 0.27 -0.06 0.05 -0.04 1.89 2.11 3m4eE1 ILE 232 HG12 0.14 0.07 -0.24 -0.04 1.49 1.42 3m4eE1 ILE 232 HG13 0.13 -0.11 -0.46 -0.04 1.21 0.73 3m4eE1 ILE 232 HG23 0.34 0.02 -0.25 -0.04 0.93 1.01 3m4eE1 ILE 232 HD13 0.10 -0.01 -0.22 -0.04 0.88 0.71 3m4eE1 THR 233 H 0.07 0.58 0.34 -0.55 8.28 8.72 3m4eE1 THR 233 HA 0.04 0.35 1.05 -0.75 4.39 5.07 3m4eE1 THR 233 HB -0.06 -0.00 -0.03 -0.04 4.32 4.19 3m4eE1 THR 233 HG23 0.06 -0.01 -0.12 -0.04 1.22 1.12 3m4eE1 MET 234 H -0.32 0.58 0.26 -0.55 8.47 8.45 3m4eE1 MET 234 HA -0.45 0.14 0.88 -0.75 4.52 4.34 3m4eE1 MET 234 HB2 -2.35 0.00 -0.24 -0.04 2.15 -0.48 3m4eE1 MET 234 HB3 -1.62 -0.03 -0.05 -0.04 2.03 0.29 3m4eE1 MET 234 HG2 -1.80 -0.06 -0.11 -0.04 2.63 0.62 3m4eE1 MET 234 HG3 -0.66 0.18 -0.27 -0.04 2.56 1.77 3m4eE1 MET 234 HE3 -0.16 -0.00 -0.02 -0.04 2.10 1.88 3m4eE1 ASP 235 H -0.25 0.18 0.12 -0.55 8.40 7.90 3m4eE1 ASP 235 HA -0.14 0.17 0.66 -0.75 4.63 4.56 3m4eE1 ASP 235 HB2 -0.12 0.10 0.14 -0.04 2.71 2.79 3m4eE1 ASP 235 HB3 -0.12 -0.08 0.14 -0.04 2.70 2.60 3m4eE1 ARG 236 H -0.09 0.26 0.23 -0.55 8.46 8.30 3m4eE1 ARG 236 HA -0.07 0.10 0.38 -0.75 4.34 3.99 3m4eE1 ARG 236 HB2 -0.04 0.01 0.07 -0.04 1.90 1.90 3m4eE1 ARG 236 HB3 -0.02 0.03 0.07 -0.04 1.80 1.85 3m4eE1 ARG 236 HG2 -0.01 -0.00 0.01 -0.04 1.67 1.62 3m4eE1 ARG 236 HG3 -0.04 -0.01 0.04 -0.04 1.67 1.62 3m4eE1 ARG 236 HD2 -0.00 0.03 -0.04 -0.04 3.22 3.16 3m4eE1 ARG 236 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.16 3m4eE1 LYS 237 H -0.07 -0.04 -0.42 -0.55 8.42 7.34 3m4eE1 LYS 237 HA -0.03 0.27 0.78 -0.75 4.32 4.59 3m4eE1 LYS 237 HB2 -0.04 -0.03 -0.03 -0.04 1.87 1.72 3m4eE1 LYS 237 HB3 -0.03 0.01 0.07 -0.04 1.79 1.80 3m4eE1 LYS 237 HG2 -0.02 0.08 -0.13 -0.04 1.46 1.34 3m4eE1 LYS 237 HG3 -0.03 -0.06 -0.09 -0.04 1.46 1.24 3m4eE1 LYS 237 HD2 -0.02 0.01 -0.03 -0.04 1.69 1.61 3m4eE1 LYS 237 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.58 3m4eE1 LYS 237 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 3m4eE1 LYS 237 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.93 3m4eE1 ALA 238 H -0.08 0.30 -0.29 -0.55 8.40 7.78 3m4eE1 ALA 238 HA -0.04 -0.02 0.41 -0.75 4.34 3.93 3m4eE1 ALA 238 HB3 -0.09 -0.00 0.09 -0.04 1.41 1.37 3m4eE1 SER 239 H -0.02 0.08 0.19 -0.55 8.46 8.17 3m4eE1 SER 239 HA -0.00 0.11 0.37 -0.75 4.49 4.21 3m4eE1 SER 239 HB2 -0.00 0.03 0.15 -0.04 3.95 4.09 3m4eE1 SER 239 HB3 -0.00 -0.06 0.15 -0.04 3.93 3.97 3m4eE1 LYS 240 H 0.00 0.04 -0.16 -0.55 8.42 7.75 3m4eE1 LYS 240 HA 0.04 0.11 0.78 -0.75 4.32 4.50 3m4eE1 LYS 240 HB2 0.03 0.00 0.08 -0.04 1.87 1.94 3m4eE1 LYS 240 HB3 0.03 -0.02 0.17 -0.04 1.79 1.93 3m4eE1 LYS 240 HG2 0.08 -0.11 0.04 -0.04 1.46 1.43 3m4eE1 LYS 240 HG3 0.05 0.00 0.07 -0.04 1.46 1.54 3m4eE1 LYS 240 HD2 0.04 -0.00 0.05 -0.04 1.69 1.73 3m4eE1 LYS 240 HD3 0.05 0.01 0.10 -0.04 1.68 1.80 3m4eE1 LYS 240 HE2 0.06 0.10 0.04 -0.04 2.99 3.15 3m4eE1 LYS 240 HE3 0.04 -0.03 0.01 -0.04 2.99 2.97 3m4eE1 GLN 241 H 0.08 0.19 0.09 -0.55 8.47 8.28 3m4eE1 GLN 241 HA 0.13 0.23 0.80 -0.75 4.36 4.77 3m4eE1 GLN 241 HB2 0.10 -0.00 0.10 -0.04 2.15 2.30 3m4eE1 GLN 241 HB3 0.21 -0.18 0.16 -0.04 2.02 2.17 3m4eE1 GLN 241 HG2 0.03 0.17 -0.35 -0.04 2.40 2.21 3m4eE1 GLN 241 HG3 0.05 0.00 -0.07 -0.04 2.39 2.33 3m4eE1 GLN 241 HE21 -0.13 0.22 -0.03 -0.04 6.97 6.99 3m4eE1 GLN 241 HE22 -0.04 0.46 -0.26 -0.04 7.69 7.80 3m4eE1 GLN 242 H 0.17 0.23 -0.26 -0.55 8.47 8.06 3m4eE1 GLN 242 HA 0.18 0.36 1.00 -0.75 4.36 5.14 3m4eE1 GLN 242 HB2 0.08 -0.06 0.07 -0.04 2.15 2.20 3m4eE1 GLN 242 HB3 0.07 0.02 -0.03 -0.04 2.02 2.04 3m4eE1 GLN 242 HG2 0.04 0.04 0.07 -0.04 2.40 2.51 3m4eE1 GLN 242 HG3 0.08 -0.03 -0.22 -0.04 2.39 2.18 3m4eE1 GLN 242 HE21 0.02 0.03 -0.03 -0.04 6.97 6.95 3m4eE1 GLN 242 HE22 0.04 -0.02 -0.05 -0.04 7.69 7.61 3m4eE1 THR 243 H 0.12 0.61 0.32 -0.55 8.28 8.79 3m4eE1 THR 243 HA 0.16 0.16 1.01 -0.75 4.39 4.97 3m4eE1 THR 243 HB 0.28 -0.04 -0.01 -0.04 4.32 4.51 3m4eE1 THR 243 HG23 0.20 0.05 -0.07 -0.04 1.22 1.34 3m4eE1 ASN 244 H 0.09 0.17 0.24 -0.55 8.53 8.48 3m4eE1 ASN 244 HA 0.06 0.32 1.09 -0.75 4.76 5.47 3m4eE1 ASN 244 HB2 0.05 -0.05 0.13 -0.04 2.88 2.97 3m4eE1 ASN 244 HB3 0.05 0.03 0.04 -0.04 2.79 2.87 3m4eE1 ASN 244 HD21 0.03 0.00 -0.07 -0.04 7.03 6.95 3m4eE1 ASN 244 HD22 0.04 -0.01 -0.01 -0.04 7.74 7.71 3m4eE1 ILE 245 H 0.10 0.56 0.34 -0.55 8.25 8.69 3m4eE1 ILE 245 HA 0.09 0.31 0.82 -0.75 4.18 4.64 3m4eE1 ILE 245 HB 0.08 0.00 -0.30 -0.04 1.89 1.63 3m4eE1 ILE 245 HG12 0.10 0.01 -0.22 -0.04 1.49 1.33 3m4eE1 ILE 245 HG13 0.09 0.11 -0.28 -0.04 1.21 1.08 3m4eE1 ILE 245 HG23 0.07 -0.01 -0.17 -0.04 0.93 0.79 3m4eE1 ILE 245 HD13 0.07 -0.02 -0.22 -0.04 0.88 0.67 3m4eE1 ASP 246 H 0.09 0.65 0.33 -0.55 8.40 8.93 3m4eE1 ASP 246 HA 0.13 0.28 1.08 -0.75 4.63 5.36 3m4eE1 ASP 246 HB2 0.08 -0.00 0.12 -0.04 2.71 2.86 3m4eE1 ASP 246 HB3 0.08 0.01 -0.07 -0.04 2.70 2.68 3m4eE1 VAL 247 H 0.22 0.62 0.37 -0.55 8.24 8.90 3m4eE1 VAL 247 HA 0.20 0.36 1.10 -0.75 4.13 5.04 3m4eE1 VAL 247 HB 0.40 -0.03 0.10 -0.04 2.12 2.55 3m4eE1 VAL 247 HG13 0.36 0.00 -0.16 -0.04 0.97 1.13 3m4eE1 VAL 247 HG23 0.10 -0.01 -0.18 -0.04 0.95 0.81 3m4eE1 ILE 248 H 0.23 0.73 0.39 -0.55 8.25 9.05 3m4eE1 ILE 248 HA 0.20 0.35 1.21 -0.75 4.18 5.18 3m4eE1 ILE 248 HB 0.13 -0.06 0.03 -0.04 1.89 1.95 3m4eE1 ILE 248 HG12 0.08 -0.01 -0.19 -0.04 1.49 1.32 3m4eE1 ILE 248 HG13 0.10 0.01 -0.23 -0.04 1.21 1.05 3m4eE1 ILE 248 HG23 0.11 -0.01 -0.31 -0.04 0.93 0.68 3m4eE1 ILE 248 HD13 0.10 -0.08 -0.49 -0.04 0.88 0.38 3m4eE1 TYR 249 H 0.31 0.69 0.37 -0.55 8.29 9.11 3m4eE1 TYR 249 HA 0.16 0.34 1.11 -0.75 4.56 5.42 3m4eE1 TYR 249 HB2 0.09 -0.03 0.16 -0.04 3.06 3.23 3m4eE1 TYR 249 HB3 0.13 0.04 0.01 -0.04 2.98 3.12 3m4eE1 TYR 249 HD2 0.12 -0.08 -0.35 -0.04 7.15 6.79 3m4eE1 TYR 249 HE2 0.06 0.07 -0.06 -0.04 6.85 6.88 3m4eE1 GLU 250 H 0.17 0.62 0.41 -0.55 8.60 9.25 3m4eE1 GLU 250 HA 0.13 0.45 1.18 -0.75 4.29 5.30 3m4eE1 GLU 250 HB2 0.09 -0.07 -0.06 -0.04 2.09 2.02 3m4eE1 GLU 250 HB3 0.06 -0.02 -0.15 -0.04 1.99 1.85 3m4eE1 GLU 250 HG2 0.07 0.04 -0.09 -0.04 2.34 2.32 3m4eE1 GLU 250 HG3 0.10 -0.06 -0.44 -0.04 2.34 1.90 3m4eE1 ARG 251 H 0.07 0.45 0.32 -0.55 8.46 8.75 3m4eE1 ARG 251 HA -0.05 0.30 1.04 -0.75 4.34 4.88 3m4eE1 ARG 251 HB2 0.14 0.07 0.02 -0.04 1.90 2.09 3m4eE1 ARG 251 HB3 0.05 -0.08 0.18 -0.04 1.80 1.91 3m4eE1 ARG 251 HG2 -0.06 -0.14 -0.30 -0.04 1.67 1.12 3m4eE1 ARG 251 HG3 -0.22 0.01 0.07 -0.04 1.67 1.49 3m4eE1 ARG 251 HD2 0.04 0.08 -0.04 -0.04 3.22 3.25 3m4eE1 ARG 251 HD3 0.16 0.31 0.05 -0.04 3.22 3.70 3m4eE1 VAL 252 H -0.14 0.68 0.34 -0.55 8.24 8.57 3m4eE1 VAL 252 HA -0.04 0.23 1.06 -0.75 4.13 4.62 3m4eE1 VAL 252 HB -0.11 -0.09 0.18 -0.04 2.12 2.06 3m4eE1 VAL 252 HG13 -0.12 0.00 -0.05 -0.04 0.97 0.76 3m4eE1 VAL 252 HG23 -0.03 0.00 -0.11 -0.04 0.95 0.77 3m4eE1 ARG 253 H -0.01 0.79 0.34 -0.55 8.46 9.03 3m4eE1 ARG 253 HA -0.25 0.26 1.29 -0.75 4.34 4.88 3m4eE1 ARG 253 HB2 0.25 -0.09 0.08 -0.04 1.90 2.10 3m4eE1 ARG 253 HB3 0.14 0.05 0.04 -0.04 1.80 1.99 3m4eE1 ARG 253 HG2 -0.04 0.06 -0.37 -0.04 1.67 1.28 3m4eE1 ARG 253 HG3 -0.03 -0.07 -0.36 -0.04 1.67 1.17 3m4eE1 ARG 253 HD2 -0.11 -0.05 -0.10 -0.04 3.22 2.92 3m4eE1 ARG 253 HD3 -0.04 0.17 -0.11 -0.04 3.22 3.19 3m4eE1 ASP 254 H -0.83 0.64 0.45 -0.55 8.40 8.12 3m4eE1 ASP 254 HA -0.35 0.04 0.97 -0.75 4.63 4.53 3m4eE1 ASP 254 HB2 -2.19 0.05 0.09 -0.04 2.71 0.62 3m4eE1 ASP 254 HB3 -0.29 0.01 0.00 -0.04 2.70 2.38 3m4eE1 ASP 255 H -0.07 0.60 0.33 -0.55 8.40 8.70 3m4eE1 ASP 255 HA 0.27 0.28 0.96 -0.75 4.63 5.39 3m4eE1 ASP 255 HB2 -0.51 0.02 -0.06 -0.04 2.71 2.12 3m4eE1 ASP 255 HB3 -0.12 -0.04 0.23 -0.04 2.70 2.73 3m4eE1 TYR 256 H 0.54 0.71 0.28 -0.55 8.29 9.28 3m4eE1 TYR 256 HA 0.32 0.31 1.10 -0.75 4.56 5.54 3m4eE1 TYR 256 HB2 0.60 -0.05 0.00 -0.04 3.06 3.57 3m4eE1 TYR 256 HB3 0.33 0.01 0.19 -0.04 2.98 3.48 3m4eE1 TYR 256 HD2 0.30 -0.01 -0.15 -0.04 7.15 7.25 3m4eE1 TYR 256 HE2 0.12 0.08 -0.35 -0.04 6.85 6.66 3m4eE1 GLN 257 H 0.03 0.57 0.36 -0.55 8.47 8.90 3m4eE1 GLN 257 HA 0.22 0.23 1.20 -0.75 4.36 5.25 3m4eE1 GLN 257 HB2 0.11 -0.03 0.09 -0.04 2.15 2.28 3m4eE1 GLN 257 HB3 0.15 0.04 0.00 -0.04 2.02 2.18 3m4eE1 GLN 257 HG2 0.27 -0.09 -0.24 -0.04 2.40 2.30 3m4eE1 GLN 257 HG3 0.16 0.06 -0.11 -0.04 2.39 2.45 3m4eE1 GLN 257 HE21 0.10 -0.00 -0.08 -0.04 6.97 6.95 3m4eE1 GLN 257 HE22 0.10 0.02 -0.08 -0.04 7.69 7.68 3m4eE1 LEU 258 H 0.20 0.70 0.42 -0.55 8.37 9.14 3m4eE1 LEU 258 HA 0.06 0.30 1.05 -0.75 4.35 5.01 3m4eE1 LEU 258 HB2 -0.30 -0.03 0.04 -0.04 1.64 1.31 3m4eE1 LEU 258 HB3 -0.22 -0.02 -0.10 -0.04 1.64 1.26 3m4eE1 LEU 258 HG -0.09 -0.03 -0.27 -0.04 1.64 1.21 3m4eE1 LEU 258 HD13 -1.09 0.01 -0.14 -0.04 0.93 -0.34 3m4eE1 LEU 258 HD23 -0.08 0.01 -0.16 -0.04 0.89 0.62 3m4eE1 HIS 259 H 0.21 0.55 0.36 -0.55 8.41 8.99 3m4eE1 HIS 259 HA 0.40 0.42 0.92 -0.75 4.63 5.61 3m4eE1 HIS 259 HB2 0.14 0.03 0.17 -0.04 3.26 3.55 3m4eE1 HIS 259 HB3 0.15 -0.07 -0.09 -0.04 3.20 3.15 3m4eE1 HIS 259 HD2 0.10 0.02 -0.05 -0.04 6.97 6.99 3m4eE1 HIS 259 HE1 0.01 -0.01 -0.08 -0.04 7.75 7.63 3m4eE1 TRP 260 H 0.24 0.37 0.35 -0.55 7.97 8.39 3m4eE1 TRP 260 HA -0.74 0.22 0.75 -0.75 4.62 4.09 3m4eE1 TRP 260 HB2 -1.30 0.06 0.11 -0.04 3.23 2.05 3m4eE1 TRP 260 HB3 -0.36 -0.05 0.23 -0.04 3.23 3.01 3m4eE1 TRP 260 HD1 -0.22 0.02 -0.05 -0.04 7.22 6.94 3m4eE1 TRP 260 HE1 -0.19 0.16 -0.15 -0.04 10.20 9.98 3m4eE1 TRP 260 HE3 -2.77 -0.01 -0.29 -0.04 7.59 4.47 3m4eE1 TRP 260 HZ2 -0.18 0.08 -0.30 -0.04 7.44 7.00 3m4eE1 TRP 260 HZ3 -0.64 -0.09 -0.25 -0.04 7.13 6.11 3m4eE1 TRP 260 HH2 -0.18 0.08 -0.19 -0.04 7.19 6.87 3m4eE1 THR 261 H -0.97 0.75 0.39 -0.55 8.28 7.90 3m4eE1 THR 261 HA -0.19 0.20 0.76 -0.75 4.39 4.41 3m4eE1 THR 261 HB -0.24 0.01 0.22 -0.04 4.32 4.27 3m4eE1 THR 261 HG23 -0.30 0.07 -0.00 -0.04 1.22 0.95 3m4eE1 SER 262 H -1.11 0.12 -0.48 -0.55 8.46 6.44 3m4eE1 SER 262 HA 0.16 0.01 0.27 -0.75 4.49 4.19 3m4eE1 SER 262 HB2 -0.16 0.36 0.31 -0.04 3.95 4.42 3m4eE1 SER 262 HB3 -0.03 -0.03 0.13 -0.04 3.93 3.96 3m4eE1 THR 263 H -1.02 -0.14 -0.77 -0.55 8.28 5.81 3m4eE1 THR 263 HA -0.28 0.21 0.90 -0.75 4.39 4.46 3m4eE1 THR 263 HB -0.21 0.02 -0.04 -0.04 4.32 4.05 3m4eE1 THR 263 HG23 -0.35 0.06 -0.03 -0.04 1.22 0.86 3m4eE1 ASN 264 H -1.29 -0.02 0.16 -0.55 8.53 6.83 3m4eE1 ASN 264 HA -0.89 0.14 0.56 -0.75 4.76 3.81 3m4eE1 ASN 264 HB2 0.07 0.10 0.20 -0.04 2.88 3.21 3m4eE1 ASN 264 HB3 -0.21 0.06 -0.09 -0.04 2.79 2.51 3m4eE1 ASN 264 HD21 -0.39 0.30 -0.10 -0.04 7.03 6.80 3m4eE1 ASN 264 HD22 -0.19 0.23 -0.52 -0.04 7.74 7.23 3m4eE1 TRP 265 H 0.19 0.78 0.38 -0.55 7.97 8.78 3m4eE1 TRP 265 HA -0.04 0.10 0.84 -0.75 4.62 4.77 3m4eE1 TRP 265 HB2 0.04 0.05 0.21 -0.04 3.23 3.49 3m4eE1 TRP 265 HB3 -0.02 -0.02 -0.02 -0.04 3.23 3.14 3m4eE1 TRP 265 HD1 0.20 -0.26 -0.67 -0.04 7.22 6.45 3m4eE1 TRP 265 HE1 -0.01 0.24 -0.16 -0.04 10.20 10.22 3m4eE1 TRP 265 HE3 0.03 0.04 -0.28 -0.04 7.59 7.34 3m4eE1 TRP 265 HZ2 -0.18 0.40 -0.23 -0.04 7.44 7.39 3m4eE1 TRP 265 HZ3 0.07 0.02 -0.33 -0.04 7.13 6.85 3m4eE1 TRP 265 HH2 -0.05 -0.04 -0.05 -0.04 7.19 7.01 3m4eE1 LYS 266 H -0.01 0.46 0.36 -0.55 8.42 8.68 3m4eE1 LYS 266 HA -0.06 0.29 0.87 -0.75 4.32 4.66 3m4eE1 LYS 266 HB2 -0.27 0.09 -0.12 -0.04 1.87 1.53 3m4eE1 LYS 266 HB3 -0.68 -0.03 0.09 -0.04 1.79 1.12 3m4eE1 LYS 266 HG2 0.09 -0.04 -0.31 -0.04 1.46 1.17 3m4eE1 LYS 266 HG3 -0.25 -0.06 -0.53 -0.04 1.46 0.58 3m4eE1 LYS 266 HD2 -0.09 0.08 -0.08 -0.04 1.69 1.56 3m4eE1 LYS 266 HD3 0.22 -0.08 -0.09 -0.04 1.68 1.69 3m4eE1 LYS 266 HE2 0.30 -0.07 -0.07 -0.04 2.99 3.11 3m4eE1 LYS 266 HE3 -0.28 -0.01 -0.17 -0.04 2.99 2.50 3m4eE1 GLY 267 H -0.08 0.62 0.27 -0.55 8.43 8.69 3m4eE1 GLY 267 HA2 -0.04 0.37 1.28 -0.51 4.01 5.11 3m4eE1 GLY 267 HA3 -0.16 0.05 0.39 -0.51 4.01 3.78 3m4eE1 THR 268 H -0.09 0.66 0.46 -0.55 8.28 8.76 3m4eE1 THR 268 HA 0.40 0.13 0.96 -0.75 4.39 5.11 3m4eE1 THR 268 HB 0.20 0.02 0.10 -0.04 4.32 4.59 3m4eE1 THR 268 HG23 0.40 0.01 -0.17 -0.04 1.22 1.42 3m4eE1 ASN 269 H 0.26 0.28 0.24 -0.55 8.53 8.76 3m4eE1 ASN 269 HA 0.33 0.27 1.13 -0.75 4.76 5.74 3m4eE1 ASN 269 HB2 0.48 -0.05 -0.09 -0.04 2.88 3.19 3m4eE1 ASN 269 HB3 0.29 0.17 0.14 -0.04 2.79 3.35 3m4eE1 ASN 269 HD21 0.33 -0.08 -0.14 -0.04 7.03 7.10 3m4eE1 ASN 269 HD22 0.26 0.15 -0.07 -0.04 7.74 8.03 3m4eE1 THR 270 H 0.13 0.62 0.32 -0.55 8.28 8.80 3m4eE1 THR 270 HA -0.00 0.16 0.94 -0.75 4.39 4.73 3m4eE1 THR 270 HB -0.11 -0.08 0.23 -0.04 4.32 4.33 3m4eE1 THR 270 HG23 -0.13 0.03 -0.06 -0.04 1.22 1.03 3m4eE1 LYS 271 H -0.04 0.19 0.13 -0.55 8.42 8.15 3m4eE1 LYS 271 HA -0.14 -0.01 0.59 -0.75 4.32 4.00 3m4eE1 LYS 271 HB2 -0.06 0.04 0.06 -0.04 1.87 1.87 3m4eE1 LYS 271 HB3 -0.07 0.01 0.01 -0.04 1.79 1.70 3m4eE1 LYS 271 HG2 0.02 -0.02 -0.03 -0.04 1.46 1.39 3m4eE1 LYS 271 HG3 0.01 0.03 0.04 -0.04 1.46 1.50 3m4eE1 LYS 271 HD2 -0.01 0.01 0.00 -0.04 1.69 1.65 3m4eE1 LYS 271 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.63 3m4eE1 LYS 271 HE2 0.08 -0.03 -0.11 -0.04 2.99 2.89 3m4eE1 LYS 271 HE3 0.04 0.06 -0.01 -0.04 2.99 3.04 3m4eE1 ASP 272 H -0.21 0.07 0.11 -0.55 8.40 7.82 3m4eE1 ASP 272 HA -0.18 0.05 0.29 -0.75 4.63 4.04 3m4eE1 ASP 272 HB2 -0.12 0.13 -0.03 -0.04 2.71 2.65 3m4eE1 ASP 272 HB3 -0.10 0.01 0.08 -0.04 2.70 2.65 3m4eE1 LYS 273 H -0.35 0.21 0.10 -0.55 8.42 7.82 3m4eE1 LYS 273 HA -0.49 0.10 0.44 -0.75 4.32 3.61 3m4eE1 LYS 273 HB2 -0.67 -0.02 0.01 -0.04 1.87 1.15 3m4eE1 LYS 273 HB3 -1.88 0.01 -0.09 -0.04 1.79 -0.21 3m4eE1 LYS 273 HG2 -0.57 0.02 -0.00 -0.04 1.46 0.86 3m4eE1 LYS 273 HG3 -0.85 -0.06 -0.03 -0.04 1.46 0.47 3m4eE1 LYS 273 HD2 -2.91 -0.00 -0.15 -0.04 1.69 -1.42 3m4eE1 LYS 273 HD3 -0.97 0.03 0.05 -0.04 1.68 0.75 3m4eE1 LYS 273 HE2 -0.37 -0.03 -0.05 -0.04 2.99 2.50 3m4eE1 LYS 273 HE3 -0.21 -0.01 -0.03 -0.04 2.99 2.70 3m4eE1 TRP 274 H -0.12 0.40 0.13 -0.55 7.97 7.83 3m4eE1 TRP 274 HA -0.08 0.21 0.90 -0.75 4.62 4.89 3m4eE1 TRP 274 HB2 -0.14 -0.04 0.01 -0.04 3.23 3.01 3m4eE1 TRP 274 HB3 -0.09 0.03 -0.02 -0.04 3.23 3.11 3m4eE1 TRP 274 HD1 -0.07 0.01 0.01 -0.04 7.22 7.13 3m4eE1 TRP 274 HE1 -0.08 -0.02 -0.06 -0.04 10.20 10.01 3m4eE1 TRP 274 HE3 -0.24 -0.00 -0.16 -0.04 7.59 7.14 3m4eE1 TRP 274 HZ2 -0.31 -0.01 -0.09 -0.04 7.44 7.00 3m4eE1 TRP 274 HZ3 -0.39 0.09 -0.12 -0.04 7.13 6.66 3m4eE1 TRP 274 HH2 -1.37 -0.07 -0.13 -0.04 7.19 5.59 3m4eE1 THR 275 H 0.14 0.27 0.13 -0.55 8.28 8.27 3m4eE1 THR 275 HA 0.04 0.27 1.02 -0.75 4.39 4.97 3m4eE1 THR 275 HB 0.03 -0.02 0.07 -0.04 4.32 4.36 3m4eE1 THR 275 HG23 0.02 -0.02 -0.24 -0.04 1.22 0.95 3m4eE1 ASP 276 H 0.04 0.75 0.31 -0.55 8.40 8.95 3m4eE1 ASP 276 HA 0.04 0.11 0.88 -0.75 4.63 4.91 3m4eE1 ASP 276 HB2 0.05 -0.02 0.24 -0.04 2.71 2.94 3m4eE1 ASP 276 HB3 0.03 0.01 0.06 -0.04 2.70 2.76 3m4eE1 ARG 277 H 0.04 0.23 0.12 -0.55 8.46 8.29 3m4eE1 ARG 277 HA 0.08 0.25 0.99 -0.75 4.34 4.90 3m4eE1 ARG 277 HB2 0.04 -0.01 -0.14 -0.04 1.90 1.75 3m4eE1 ARG 277 HB3 0.04 -0.01 0.09 -0.04 1.80 1.88 3m4eE1 ARG 277 HG2 0.05 -0.04 -0.30 -0.04 1.67 1.34 3m4eE1 ARG 277 HG3 0.07 0.02 -0.15 -0.04 1.67 1.57 3m4eE1 ARG 277 HD2 0.03 0.01 -0.12 -0.04 3.22 3.10 3m4eE1 ARG 277 HD3 0.03 -0.01 -0.09 -0.04 3.22 3.12 3m4eE1 SER 278 H 0.11 0.78 0.31 -0.55 8.46 9.11 3m4eE1 SER 278 HA 0.02 0.10 0.92 -0.75 4.49 4.78 3m4eE1 SER 278 HB2 0.03 -0.02 -0.07 -0.04 3.95 3.86 3m4eE1 SER 278 HB3 0.09 0.04 0.20 -0.04 3.93 4.22 3m4eE1 SER 279 H 0.02 0.19 0.15 -0.55 8.46 8.28 3m4eE1 SER 279 HA 0.08 0.39 1.22 -0.75 4.49 5.42 3m4eE1 SER 279 HB2 0.05 -0.02 -0.13 -0.04 3.95 3.82 3m4eE1 SER 279 HB3 0.03 -0.03 0.01 -0.04 3.93 3.90 3m4eE1 GLU 280 H 0.06 0.56 0.34 -0.55 8.60 9.01 3m4eE1 GLU 280 HA -0.09 0.11 0.80 -0.75 4.29 4.36 3m4eE1 GLU 280 HB2 -0.10 0.03 -0.24 -0.04 2.09 1.75 3m4eE1 GLU 280 HB3 -0.08 -0.01 -0.01 -0.04 1.99 1.85 3m4eE1 GLU 280 HG2 -0.76 0.02 -0.24 -0.04 2.34 1.32 3m4eE1 GLU 280 HG3 -0.26 -0.03 0.11 -0.04 2.34 2.12 3m4eE1 ARG 281 H -0.15 0.18 0.18 -0.55 8.46 8.11 3m4eE1 ARG 281 HA 0.02 0.26 1.12 -0.75 4.34 4.98 3m4eE1 ARG 281 HB2 -0.01 -0.02 0.00 -0.04 1.90 1.83 3m4eE1 ARG 281 HB3 -0.06 -0.03 0.12 -0.04 1.80 1.79 3m4eE1 ARG 281 HG2 -0.02 -0.04 -0.30 -0.04 1.67 1.27 3m4eE1 ARG 281 HG3 0.03 0.10 0.01 -0.04 1.67 1.77 3m4eE1 ARG 281 HD2 -0.00 -0.02 -0.06 -0.04 3.22 3.10 3m4eE1 ARG 281 HD3 0.02 -0.03 -0.07 -0.04 3.22 3.10 3m4eE1 TYR 282 H 0.18 0.70 0.44 -0.55 8.29 9.06 3m4eE1 TYR 282 HA -0.03 0.22 1.06 -0.75 4.56 5.06 3m4eE1 TYR 282 HB2 -0.04 -0.02 0.03 -0.04 3.06 2.99 3m4eE1 TYR 282 HB3 -0.08 0.03 -0.02 -0.04 2.98 2.87 3m4eE1 TYR 282 HD2 -0.02 0.07 -0.20 -0.04 7.15 6.96 3m4eE1 TYR 282 HE2 -0.00 -0.01 -0.16 -0.04 6.85 6.63 3m4eE1 LYS 283 H 0.05 0.61 0.31 -0.55 8.42 8.84 3m4eE1 LYS 283 HA 0.02 0.22 0.97 -0.75 4.32 4.78 3m4eE1 LYS 283 HB2 0.00 0.01 -0.05 -0.04 1.87 1.79 3m4eE1 LYS 283 HB3 -0.01 -0.08 0.08 -0.04 1.79 1.74 3m4eE1 LYS 283 HG2 -0.01 -0.03 -0.14 -0.04 1.46 1.23 3m4eE1 LYS 283 HG3 -0.02 0.04 -0.39 -0.04 1.46 1.05 3m4eE1 LYS 283 HD2 0.01 -0.01 -0.09 -0.04 1.69 1.56 3m4eE1 LYS 283 HD3 0.01 -0.02 -0.11 -0.04 1.68 1.52 3m4eE1 LYS 283 HE2 0.03 0.01 -0.12 -0.04 2.99 2.88 3m4eE1 LYS 283 HE3 0.03 0.08 -0.11 -0.04 2.99 2.95 3m4eE1 ILE 284 H -0.02 0.85 0.34 -0.55 8.25 8.87 3m4eE1 ILE 284 HA -0.17 0.20 0.94 -0.75 4.18 4.39 3m4eE1 ILE 284 HB -0.15 -0.07 0.15 -0.04 1.89 1.78 3m4eE1 ILE 284 HG12 -0.31 0.01 -0.20 -0.04 1.49 0.95 3m4eE1 ILE 284 HG13 -0.10 -0.02 -0.35 -0.04 1.21 0.69 3m4eE1 ILE 284 HG23 -0.99 -0.01 -0.29 -0.04 0.93 -0.39 3m4eE1 ILE 284 HD13 -0.10 -0.00 -0.25 -0.04 0.88 0.49 3m4eE1 ASP 285 H -0.17 0.77 0.25 -0.55 8.40 8.70 3m4eE1 ASP 285 HA -0.02 0.22 1.05 -0.75 4.63 5.13 3m4eE1 ASP 285 HB2 -0.07 0.05 0.02 -0.04 2.71 2.67 3m4eE1 ASP 285 HB3 -0.15 -0.05 0.21 -0.04 2.70 2.67 3m4eE1 TRP 286 H 0.24 0.63 0.15 -0.55 7.97 8.45 3m4eE1 TRP 286 HA 0.02 0.07 0.41 -0.75 4.62 4.37 3m4eE1 TRP 286 HB2 0.03 0.05 0.05 -0.04 3.23 3.33 3m4eE1 TRP 286 HB3 0.07 0.02 -0.00 -0.04 3.23 3.28 3m4eE1 TRP 286 HD1 0.05 0.00 -0.51 -0.04 7.22 6.73 3m4eE1 TRP 286 HE1 0.06 -0.03 -0.21 -0.04 10.20 9.98 3m4eE1 TRP 286 HE3 0.25 0.01 -0.14 -0.04 7.59 7.67 3m4eE1 TRP 286 HZ2 0.04 0.00 -0.25 -0.04 7.44 7.19 3m4eE1 TRP 286 HZ3 0.11 -0.03 -0.61 -0.04 7.13 6.56 3m4eE1 TRP 286 HH2 0.01 0.13 -0.32 -0.04 7.19 6.97 3m4eE1 GLU 287 H 0.08 0.08 -0.15 -0.55 8.60 8.06 3m4eE1 GLU 287 HA 0.05 0.21 0.64 -0.75 4.29 4.43 3m4eE1 GLU 287 HB2 0.03 -0.08 0.12 -0.04 2.09 2.11 3m4eE1 GLU 287 HB3 0.01 0.05 -0.01 -0.04 1.99 2.00 3m4eE1 GLU 287 HG2 0.05 0.07 0.01 -0.04 2.34 2.43 3m4eE1 GLU 287 HG3 0.10 -0.05 -0.02 -0.04 2.34 2.33 3m4eE1 LYS 288 H -0.08 0.01 -0.06 -0.55 8.42 7.74 3m4eE1 LYS 288 HA -0.07 0.15 0.49 -0.75 4.32 4.14 3m4eE1 LYS 288 HB2 -0.11 -0.06 0.00 -0.04 1.87 1.67 3m4eE1 LYS 288 HB3 -0.08 0.05 0.01 -0.04 1.79 1.73 3m4eE1 LYS 288 HG2 -0.04 0.06 -0.01 -0.04 1.46 1.42 3m4eE1 LYS 288 HG3 -0.03 -0.08 -0.02 -0.04 1.46 1.29 3m4eE1 LYS 288 HD2 -0.02 0.00 -0.02 -0.04 1.69 1.61 3m4eE1 LYS 288 HD3 -0.04 -0.03 -0.02 -0.04 1.68 1.54 3m4eE1 LYS 288 HE2 -0.04 0.02 -0.04 -0.04 2.99 2.89 3m4eE1 LYS 288 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.93 3m4eE1 GLU 289 H -0.33 0.02 -0.69 -0.55 8.60 7.05 3m4eE1 GLU 289 HA -1.64 0.02 0.27 -0.75 4.29 2.20 3m4eE1 GLU 289 HB2 -0.24 0.11 -0.35 -0.04 2.09 1.58 3m4eE1 GLU 289 HB3 -0.39 -0.07 0.24 -0.04 1.99 1.73 3m4eE1 GLU 289 HG2 -0.35 -0.09 0.02 -0.04 2.34 1.88 3m4eE1 GLU 289 HG3 -0.16 0.23 -0.08 -0.04 2.34 2.29 3m4eE1 GLU 290 H -0.56 0.34 0.09 -0.55 8.60 7.93 3m4eE1 GLU 290 HA 0.10 0.16 0.55 -0.75 4.29 4.35 3m4eE1 GLU 290 HB2 0.02 0.01 -0.01 -0.04 2.09 2.07 3m4eE1 GLU 290 HB3 -0.06 0.19 -0.25 -0.04 1.99 1.83 3m4eE1 GLU 290 HG2 -0.13 -0.12 -0.18 -0.04 2.34 1.87 3m4eE1 GLU 290 HG3 -0.09 -0.05 -0.29 -0.04 2.34 1.86 3m4eE1 MET 291 H -0.27 0.28 0.10 -0.55 8.47 8.04 3m4eE1 MET 291 HA -0.21 0.34 1.02 -0.75 4.52 4.92 3m4eE1 MET 291 HB2 -0.93 -0.04 -0.19 -0.04 2.15 0.96 3m4eE1 MET 291 HB3 -1.38 -0.02 -0.04 -0.04 2.03 0.55 3m4eE1 MET 291 HG2 -0.20 0.02 -0.20 -0.04 2.63 2.21 3m4eE1 MET 291 HG3 -0.25 0.06 -0.15 -0.04 2.56 2.19 3m4eE1 MET 291 HE3 -0.45 0.00 -0.21 -0.04 2.10 1.41 3m4eE1 THR 292 H -0.04 0.56 0.33 -0.55 8.28 8.58 3m4eE1 THR 292 HA 0.04 0.23 0.88 -0.75 4.39 4.79 3m4eE1 THR 292 HB 0.00 -0.08 0.11 -0.04 4.32 4.31 3m4eE1 THR 292 HG23 -0.00 0.01 -0.22 -0.04 1.22 0.96 3m4eE1 ASN 293 H 0.01 0.16 0.07 -0.55 8.53 8.23 3m4eE1 ASN 293 HA -0.14 0.25 0.62 -0.75 4.76 4.74 3m4eE1 ASN 293 HB2 -0.54 0.10 0.02 -0.04 2.88 2.42 3m4eE1 ASN 293 HB3 -0.15 0.01 -0.27 -0.04 2.79 2.34 3m4eE1 ASN 293 HD21 -0.02 0.05 -0.13 -0.04 7.03 6.89 3m4eE1 ASN 293 HD22 -0.20 0.01 -0.14 -0.04 7.74 7.37