============================================================================= 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 74.476 2.753 30.026 -99.200 -91.000 HIS 35 0.900 73.037 7.509 34.863 -99.200 -91.000 PHE 39 1.000 71.901 11.543 47.688 -99.200 -91.000 TYR 40 0.840 74.320 5.003 50.476 -99.200 -91.000 PHE 42 1.000 72.785 3.367 55.566 -99.200 -91.000 HIS 48 0.900 62.254 7.693 63.612 -99.200 -91.000 TYR 65 0.840 58.948 7.388 18.213 -99.200 -91.000 TYR 68 0.840 59.359 -3.675 15.303 -99.200 -91.000 TRP 80 1.040 54.618 2.915 21.184 -99.200 -91.000 TRP6 80 1.020 53.359 3.787 22.989 -99.200 -91.000 PHE 84 1.000 59.811 5.482 30.111 -99.200 -91.000 TYR 101 0.840 54.921 4.348 50.290 -99.200 -91.000 TYR 102 0.840 56.359 13.328 47.553 -99.200 -91.000 TYR 112 0.840 29.103 20.018 35.183 -99.200 -91.000 TYR 118 0.840 15.985 32.666 30.965 -99.200 -91.000 PHE 120 1.000 12.000 36.373 26.787 -99.200 -91.000 HIS 144 0.900 28.022 18.851 30.414 -99.200 -91.000 TYR 148 0.840 38.909 15.932 31.147 -99.200 -91.000 PHE 153 1.000 55.067 8.503 28.659 -99.200 -91.000 TRP 167 1.040 56.871 5.752 42.834 -99.200 -91.000 TRP6 167 1.020 58.542 4.950 44.306 -99.200 -91.000 PHE 171 1.000 50.976 7.462 25.048 -99.200 -91.000 TRP 179 1.040 44.589 16.855 13.160 -99.200 -91.000 TRP6 179 1.020 42.862 15.966 11.800 -99.200 -91.000 TYR 182 0.840 44.996 10.533 17.206 -99.200 -91.000 TRP 187 1.040 39.822 0.676 14.873 -99.200 -91.000 TRP6 187 1.020 41.876 -0.284 14.201 -99.200 -91.000 TYR 191 0.840 42.475 8.088 7.693 -99.200 -91.000 PHE 196 1.000 53.663 7.114 19.141 -99.200 -91.000 PHE 210 1.000 56.477 3.840 11.869 -99.200 -91.000 PHE 224 1.000 60.244 8.861 34.687 -99.200 -91.000 PHE 228 1.000 59.799 7.191 40.414 -99.200 -91.000 TYR 249 0.840 66.233 2.326 37.770 -99.200 -91.000 TYR 256 0.840 51.312 3.615 15.306 -99.200 -91.000 HIS 259 0.900 47.578 -2.191 7.066 -99.200 -91.000 TRP 260 1.040 49.074 2.264 0.235 -99.200 -91.000 TRP6 260 1.020 48.855 4.572 0.695 -99.200 -91.000 TRP 265 1.040 50.676 5.960 4.774 -99.200 -91.000 TRP6 265 1.020 51.985 4.001 4.687 -99.200 -91.000 TRP 274 1.040 59.511 -6.717 21.688 -99.200 -91.000 TRP6 274 1.020 58.676 -5.148 20.124 -99.200 -91.000 TYR 282 0.840 71.810 -1.082 44.438 -99.200 -91.000 TRP 286 1.040 70.024 -1.736 58.145 -99.200 -91.000 TRP6 286 1.020 68.675 0.133 57.623 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3m4eA1 ALA 1 HA 0.00 -0.04 0.23 -0.75 4.34 3.78 3m4eA1 ALA 1 HB3 0.01 -0.01 0.05 -0.04 1.41 1.42 3m4eA1 ASP 2 H 0.00 0.12 0.09 -0.55 8.40 8.06 3m4eA1 ASP 2 HA 0.00 0.11 0.32 -0.75 4.63 4.31 3m4eA1 ASP 2 HB2 -0.00 -0.11 0.10 -0.04 2.71 2.66 3m4eA1 ASP 2 HB3 0.00 0.23 -0.19 -0.04 2.70 2.70 3m4eA1 SER 3 H 0.00 0.03 -0.29 -0.55 8.46 7.66 3m4eA1 SER 3 HA 0.00 0.10 0.37 -0.75 4.49 4.21 3m4eA1 SER 3 HB2 0.00 0.04 0.04 -0.04 3.95 3.98 3m4eA1 SER 3 HB3 0.00 -0.04 0.07 -0.04 3.93 3.92 3m4eA1 ASP 4 H 0.00 0.47 -0.27 -0.55 8.40 8.06 3m4eA1 ASP 4 HA 0.01 0.03 0.45 -0.75 4.63 4.36 3m4eA1 ASP 4 HB2 0.01 0.26 0.09 -0.04 2.71 3.02 3m4eA1 ASP 4 HB3 0.01 -0.05 0.08 -0.04 2.70 2.69 3m4eA1 ILE 5 H 0.00 0.35 -0.40 -0.55 8.25 7.66 3m4eA1 ILE 5 HA 0.00 0.22 0.94 -0.75 4.18 4.59 3m4eA1 ILE 5 HB 0.01 -0.02 0.16 -0.04 1.89 1.99 3m4eA1 ILE 5 HG12 0.01 0.06 -0.01 -0.04 1.49 1.50 3m4eA1 ILE 5 HG13 0.00 0.00 -0.04 -0.04 1.21 1.13 3m4eA1 ILE 5 HG23 0.01 0.00 -0.15 -0.04 0.93 0.74 3m4eA1 ILE 5 HD13 0.01 -0.03 -0.05 -0.04 0.88 0.77 3m4eA1 ASN 6 H 0.00 0.36 -0.41 -0.55 8.53 7.95 3m4eA1 ASN 6 HA 0.00 0.03 0.28 -0.75 4.76 4.32 3m4eA1 ASN 6 HB2 0.00 0.13 -0.04 -0.04 2.88 2.93 3m4eA1 ASN 6 HB3 0.00 -0.06 0.15 -0.04 2.79 2.84 3m4eA1 ASN 6 HD21 0.00 -0.01 -0.02 -0.04 7.03 6.97 3m4eA1 ASN 6 HD22 0.00 -0.03 0.02 -0.04 7.74 7.70 3m4eA1 ILE 7 H 0.00 0.49 -0.17 -0.55 8.25 8.03 3m4eA1 ILE 7 HA 0.00 0.17 0.94 -0.75 4.18 4.54 3m4eA1 ILE 7 HB 0.00 -0.05 -0.02 -0.04 1.89 1.78 3m4eA1 ILE 7 HG12 0.00 0.01 -0.09 -0.04 1.49 1.38 3m4eA1 ILE 7 HG13 0.00 0.29 -0.35 -0.04 1.21 1.11 3m4eA1 ILE 7 HG23 0.00 0.03 -0.13 -0.04 0.93 0.79 3m4eA1 ILE 7 HD13 0.00 -0.03 -0.04 -0.04 0.88 0.77 3m4eA1 LYS 8 H 0.00 0.17 0.09 -0.55 8.42 8.13 3m4eA1 LYS 8 HA 0.00 0.01 0.36 -0.75 4.32 3.93 3m4eA1 LYS 8 HB2 0.00 0.04 0.12 -0.04 1.87 1.99 3m4eA1 LYS 8 HB3 0.00 -0.02 0.10 -0.04 1.79 1.83 3m4eA1 LYS 8 HG2 0.00 0.16 -0.19 -0.04 1.46 1.39 3m4eA1 LYS 8 HG3 0.00 -0.03 0.03 -0.04 1.46 1.42 3m4eA1 LYS 8 HD2 0.00 -0.00 0.00 -0.04 1.69 1.65 3m4eA1 LYS 8 HD3 0.00 0.00 -0.03 -0.04 1.68 1.61 3m4eA1 LYS 8 HE2 0.00 0.05 -0.04 -0.04 2.99 2.95 3m4eA1 LYS 8 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 3m4eA1 THR 9 H -0.00 0.10 0.17 -0.55 8.28 8.01 3m4eA1 THR 9 HA -0.00 -0.05 0.40 -0.75 4.39 3.99 3m4eA1 THR 9 HB -0.00 0.04 0.10 -0.04 4.32 4.41 3m4eA1 THR 9 HG23 -0.00 -0.00 -0.02 -0.04 1.22 1.16 3m4eA1 GLY 10 H -0.01 0.08 0.19 -0.55 8.43 8.14 3m4eA1 GLY 10 HA2 -0.01 -0.02 0.36 -0.51 4.01 3.83 3m4eA1 GLY 10 HA3 -0.01 0.16 0.43 -0.51 4.01 4.09 3m4eA1 THR 11 H -0.00 0.44 -0.47 -0.55 8.28 7.71 3m4eA1 THR 11 HA -0.00 0.07 0.31 -0.75 4.39 4.01 3m4eA1 THR 11 HB 0.00 -0.03 0.03 -0.04 4.32 4.28 3m4eA1 THR 11 HG23 0.00 -0.01 -0.12 -0.04 1.22 1.06 3m4eA1 THR 12 H -0.00 -0.04 -0.25 -0.55 8.28 7.43 3m4eA1 THR 12 HA 0.00 0.28 0.84 -0.75 4.39 4.76 3m4eA1 THR 12 HB 0.01 0.03 0.10 -0.04 4.32 4.42 3m4eA1 THR 12 HG23 0.01 -0.00 -0.08 -0.04 1.22 1.11 3m4eA1 ASP 13 H -0.01 0.24 -0.35 -0.55 8.40 7.72 3m4eA1 ASP 13 HA -0.04 0.03 0.42 -0.75 4.63 4.29 3m4eA1 ASP 13 HB2 -0.02 0.15 0.04 -0.04 2.71 2.84 3m4eA1 ASP 13 HB3 -0.03 0.05 0.03 -0.04 2.70 2.71 3m4eA1 ILE 14 H -0.07 0.09 0.15 -0.55 8.25 7.87 3m4eA1 ILE 14 HA -0.08 0.16 0.77 -0.75 4.18 4.28 3m4eA1 ILE 14 HB -0.16 -0.02 0.09 -0.04 1.89 1.76 3m4eA1 ILE 14 HG12 -0.42 0.01 -0.03 -0.04 1.49 1.01 3m4eA1 ILE 14 HG13 -0.21 0.09 -0.15 -0.04 1.21 0.90 3m4eA1 ILE 14 HG23 -0.16 -0.01 -0.15 -0.04 0.93 0.57 3m4eA1 ILE 14 HD13 -0.80 -0.00 -0.01 -0.04 0.88 0.03 3m4eA1 GLY 15 H -0.02 0.13 0.10 -0.55 8.43 8.09 3m4eA1 GLY 15 HA2 0.01 -0.03 0.20 -0.51 4.01 3.69 3m4eA1 GLY 15 HA3 -0.00 0.24 0.86 -0.51 4.01 4.60 3m4eA1 SER 16 H -0.00 0.11 -0.06 -0.55 8.46 7.97 3m4eA1 SER 16 HA 0.01 0.08 0.48 -0.75 4.49 4.30 3m4eA1 SER 16 HB2 0.01 -0.01 0.02 -0.04 3.95 3.93 3m4eA1 SER 16 HB3 0.00 0.06 -0.00 -0.04 3.93 3.95 3m4eA1 ASN 17 H 0.01 0.13 0.16 -0.55 8.53 8.28 3m4eA1 ASN 17 HA 0.01 0.01 0.32 -0.75 4.76 4.35 3m4eA1 ASN 17 HB2 0.01 -0.04 -0.06 -0.04 2.88 2.76 3m4eA1 ASN 17 HB3 0.02 0.13 -0.06 -0.04 2.79 2.83 3m4eA1 ASN 17 HD21 0.01 -0.01 0.03 -0.04 7.03 7.03 3m4eA1 ASN 17 HD22 0.01 0.00 0.01 -0.04 7.74 7.72 3m4eA1 THR 18 H 0.02 0.24 -0.20 -0.55 8.28 7.79 3m4eA1 THR 18 HA 0.03 0.16 0.85 -0.75 4.39 4.67 3m4eA1 THR 18 HB 0.03 0.11 -0.21 -0.04 4.32 4.22 3m4eA1 THR 18 HG23 0.06 0.01 -0.37 -0.04 1.22 0.87 3m4eA1 THR 19 H 0.03 0.19 0.10 -0.55 8.28 8.05 3m4eA1 THR 19 HA 0.03 0.09 0.70 -0.75 4.39 4.46 3m4eA1 THR 19 HB 0.03 0.00 0.17 -0.04 4.32 4.48 3m4eA1 THR 19 HG23 0.02 0.01 -0.12 -0.04 1.22 1.09 3m4eA1 VAL 20 H 0.03 0.16 0.20 -0.55 8.24 8.08 3m4eA1 VAL 20 HA 0.08 0.26 0.85 -0.75 4.13 4.56 3m4eA1 VAL 20 HB 0.03 -0.05 0.11 -0.04 2.12 2.18 3m4eA1 VAL 20 HG13 0.04 0.03 -0.27 -0.04 0.97 0.73 3m4eA1 VAL 20 HG23 0.04 0.02 -0.08 -0.04 0.95 0.90 3m4eA1 LYS 21 H 0.14 0.40 0.33 -0.55 8.42 8.74 3m4eA1 LYS 21 HA 0.03 0.12 0.96 -0.75 4.32 4.68 3m4eA1 LYS 21 HB2 0.15 -0.08 0.28 -0.04 1.87 2.18 3m4eA1 LYS 21 HB3 0.08 0.13 0.15 -0.04 1.79 2.11 3m4eA1 LYS 21 HG2 0.04 -0.00 -0.05 -0.04 1.46 1.41 3m4eA1 LYS 21 HG3 -0.02 0.09 0.06 -0.04 1.46 1.56 3m4eA1 LYS 21 HD2 0.01 0.02 0.07 -0.04 1.69 1.74 3m4eA1 LYS 21 HD3 0.02 0.06 -0.19 -0.04 1.68 1.53 3m4eA1 LYS 21 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.88 3m4eA1 LYS 21 HE3 0.01 -0.02 -0.08 -0.04 2.99 2.86 3m4eA1 THR 22 H -0.06 0.18 0.24 -0.55 8.28 8.09 3m4eA1 THR 22 HA -0.38 0.26 1.12 -0.75 4.39 4.63 3m4eA1 THR 22 HB -0.58 0.05 0.19 -0.04 4.32 3.94 3m4eA1 THR 22 HG23 -0.08 -0.01 -0.14 -0.04 1.22 0.94 3m4eA1 GLY 23 H -1.17 0.50 0.36 -0.55 8.43 7.56 3m4eA1 GLY 23 HA2 -0.32 0.06 0.57 -0.51 4.01 3.81 3m4eA1 GLY 23 HA3 -0.78 0.05 0.37 -0.51 4.01 3.14 3m4eA1 ASP 24 H -0.07 0.23 0.26 -0.55 8.40 8.27 3m4eA1 ASP 24 HA 0.02 0.36 1.07 -0.75 4.63 5.33 3m4eA1 ASP 24 HB2 0.04 -0.03 0.12 -0.04 2.71 2.79 3m4eA1 ASP 24 HB3 0.06 -0.02 -0.05 -0.04 2.70 2.66 3m4eA1 LEU 25 H 0.08 0.44 0.25 -0.55 8.37 8.59 3m4eA1 LEU 25 HA 0.10 0.11 0.79 -0.75 4.35 4.59 3m4eA1 LEU 25 HB2 0.16 0.01 0.02 -0.04 1.64 1.78 3m4eA1 LEU 25 HB3 0.25 0.00 -0.06 -0.04 1.64 1.80 3m4eA1 LEU 25 HG 0.20 -0.07 -0.08 -0.04 1.64 1.64 3m4eA1 LEU 25 HD13 0.17 0.02 -0.02 -0.04 0.93 1.05 3m4eA1 LEU 25 HD23 0.23 0.02 -0.37 -0.04 0.89 0.72 3m4eA1 VAL 26 H 0.05 0.19 0.14 -0.55 8.24 8.08 3m4eA1 VAL 26 HA -0.03 0.36 1.24 -0.75 4.13 4.94 3m4eA1 VAL 26 HB 0.05 -0.02 0.10 -0.04 2.12 2.22 3m4eA1 VAL 26 HG13 0.04 -0.00 -0.19 -0.04 0.97 0.78 3m4eA1 VAL 26 HG23 0.04 -0.01 -0.15 -0.04 0.95 0.79 3m4eA1 THR 27 H -0.08 0.89 0.38 -0.55 8.28 8.93 3m4eA1 THR 27 HA 0.03 0.15 0.99 -0.75 4.39 4.80 3m4eA1 THR 27 HB -0.06 -0.00 0.06 -0.04 4.32 4.27 3m4eA1 THR 27 HG23 -0.05 -0.01 -0.16 -0.04 1.22 0.96 3m4eA1 TYR 28 H 0.12 0.21 0.16 -0.55 8.29 8.23 3m4eA1 TYR 28 HA 0.02 0.34 1.24 -0.75 4.56 5.41 3m4eA1 TYR 28 HB2 0.11 0.00 -0.01 -0.04 3.06 3.11 3m4eA1 TYR 28 HB3 0.04 -0.02 0.13 -0.04 2.98 3.09 3m4eA1 TYR 28 HD2 0.08 -0.02 -0.14 -0.04 7.15 7.04 3m4eA1 TYR 28 HE2 0.04 0.01 -0.18 -0.04 6.85 6.68 3m4eA1 ASP 29 H -0.43 0.76 0.23 -0.55 8.40 8.41 3m4eA1 ASP 29 HA -0.22 0.12 0.82 -0.75 4.63 4.60 3m4eA1 ASP 29 HB2 -0.14 0.09 0.02 -0.04 2.71 2.64 3m4eA1 ASP 29 HB3 -0.19 0.04 0.19 -0.04 2.70 2.70 3m4eA1 LYS 30 H -0.24 0.28 0.10 -0.55 8.42 8.00 3m4eA1 LYS 30 HA -0.31 0.10 0.42 -0.75 4.32 3.77 3m4eA1 LYS 30 HB2 0.12 0.04 0.10 -0.04 1.87 2.09 3m4eA1 LYS 30 HB3 0.00 -0.01 0.10 -0.04 1.79 1.83 3m4eA1 LYS 30 HG2 0.07 0.04 -0.07 -0.04 1.46 1.46 3m4eA1 LYS 30 HG3 0.26 0.01 0.03 -0.04 1.46 1.71 3m4eA1 LYS 30 HD2 0.09 -0.00 0.00 -0.04 1.69 1.74 3m4eA1 LYS 30 HD3 0.04 -0.00 -0.04 -0.04 1.68 1.64 3m4eA1 LYS 30 HE2 0.08 0.00 -0.01 -0.04 2.99 3.01 3m4eA1 LYS 30 HE3 0.04 0.00 -0.02 -0.04 2.99 2.98 3m4eA1 GLU 31 H -0.09 0.07 -0.04 -0.55 8.60 7.99 3m4eA1 GLU 31 HA -0.03 0.10 0.37 -0.75 4.29 3.98 3m4eA1 GLU 31 HB2 -0.03 -0.01 0.11 -0.04 2.09 2.11 3m4eA1 GLU 31 HB3 -0.05 -0.04 0.06 -0.04 1.99 1.91 3m4eA1 GLU 31 HG2 -0.03 0.06 -0.18 -0.04 2.34 2.15 3m4eA1 GLU 31 HG3 -0.03 0.01 0.04 -0.04 2.34 2.33 3m4eA1 ASN 32 H -0.10 -0.02 -0.42 -0.55 8.53 7.45 3m4eA1 ASN 32 HA -0.02 0.23 0.74 -0.75 4.76 4.96 3m4eA1 ASN 32 HB2 -0.04 -0.06 -0.08 -0.04 2.88 2.66 3m4eA1 ASN 32 HB3 0.02 0.06 -0.05 -0.04 2.79 2.78 3m4eA1 ASN 32 HD21 -0.01 0.09 -0.10 -0.04 7.03 6.97 3m4eA1 ASN 32 HD22 -0.03 -0.06 -0.10 -0.04 7.74 7.52 3m4eA1 GLY 33 H -0.11 0.20 -0.33 -0.55 8.43 7.65 3m4eA1 GLY 33 HA2 0.05 -0.05 0.34 -0.51 4.01 3.83 3m4eA1 GLY 33 HA3 0.07 0.04 0.38 -0.51 4.01 3.99 3m4eA1 MET 34 H -0.28 0.34 0.03 -0.55 8.47 8.01 3m4eA1 MET 34 HA 0.16 0.26 1.04 -0.75 4.52 5.23 3m4eA1 MET 34 HB2 -0.03 -0.15 -0.00 -0.04 2.15 1.93 3m4eA1 MET 34 HB3 0.12 0.03 -0.14 -0.04 2.03 2.00 3m4eA1 MET 34 HG2 0.20 0.03 -0.05 -0.04 2.63 2.77 3m4eA1 MET 34 HG3 0.08 0.26 -0.65 -0.04 2.56 2.21 3m4eA1 MET 34 HE3 0.13 0.02 -0.20 -0.04 2.10 2.01 3m4eA1 HIS 35 H 0.29 0.66 0.27 -0.55 8.41 9.09 3m4eA1 HIS 35 HA 0.31 0.05 0.78 -0.75 4.63 5.01 3m4eA1 HIS 35 HB2 0.16 0.02 0.11 -0.04 3.26 3.51 3m4eA1 HIS 35 HB3 0.09 -0.10 0.33 -0.04 3.20 3.48 3m4eA1 HIS 35 HD2 0.07 -0.02 -0.07 -0.04 6.97 6.92 3m4eA1 HIS 35 HE1 -0.01 -0.01 -0.08 -0.04 7.75 7.61 3m4eA1 LYS 36 H -0.14 0.83 0.38 -0.55 8.42 8.93 3m4eA1 LYS 36 HA -0.24 0.25 0.98 -0.75 4.32 4.55 3m4eA1 LYS 36 HB2 -0.24 -0.04 0.13 -0.04 1.87 1.68 3m4eA1 LYS 36 HB3 -0.63 0.00 -0.06 -0.04 1.79 1.07 3m4eA1 LYS 36 HG2 -0.56 0.05 -0.33 -0.04 1.46 0.58 3m4eA1 LYS 36 HG3 -0.20 0.09 -0.21 -0.04 1.46 1.10 3m4eA1 LYS 36 HD2 -0.68 0.02 -0.12 -0.04 1.69 0.87 3m4eA1 LYS 36 HD3 -0.21 -0.02 -0.10 -0.04 1.68 1.31 3m4eA1 LYS 36 HE2 -0.14 -0.06 -0.16 -0.04 2.99 2.60 3m4eA1 LYS 36 HE3 -0.17 -0.03 -0.13 -0.04 2.99 2.62 3m4eA1 LYS 37 H -0.07 0.36 -0.04 -0.55 8.42 8.12 3m4eA1 LYS 37 HA -0.07 0.38 1.12 -0.75 4.32 4.99 3m4eA1 LYS 37 HB2 -0.23 -0.03 -0.21 -0.04 1.87 1.36 3m4eA1 LYS 37 HB3 -0.05 -0.09 -0.06 -0.04 1.79 1.55 3m4eA1 LYS 37 HG2 0.01 0.02 -0.08 -0.04 1.46 1.37 3m4eA1 LYS 37 HG3 0.02 -0.03 -0.11 -0.04 1.46 1.31 3m4eA1 LYS 37 HD2 0.05 -0.00 -0.80 -0.04 1.69 0.89 3m4eA1 LYS 37 HD3 0.11 0.08 -0.47 -0.04 1.68 1.37 3m4eA1 LYS 37 HE2 -0.01 -0.05 -0.10 -0.04 2.99 2.79 3m4eA1 LYS 37 HE3 0.03 0.03 -0.14 -0.04 2.99 2.87 3m4eA1 VAL 38 H 0.02 0.55 0.31 -0.55 8.24 8.57 3m4eA1 VAL 38 HA 0.02 0.34 1.01 -0.75 4.13 4.75 3m4eA1 VAL 38 HB -0.09 -0.03 0.06 -0.04 2.12 2.02 3m4eA1 VAL 38 HG13 -0.11 -0.02 -0.32 -0.04 0.97 0.48 3m4eA1 VAL 38 HG23 -0.35 -0.00 -0.23 -0.04 0.95 0.33 3m4eA1 PHE 39 H 0.13 0.74 0.30 -0.55 8.34 8.95 3m4eA1 PHE 39 HA -0.08 0.30 1.11 -0.75 4.62 5.20 3m4eA1 PHE 39 HB2 -0.06 -0.05 0.01 -0.04 3.15 3.02 3m4eA1 PHE 39 HB3 -0.05 -0.01 0.21 -0.04 3.06 3.17 3m4eA1 PHE 39 HD2 -0.07 -0.05 -0.06 -0.04 7.28 7.06 3m4eA1 PHE 39 HE2 -0.07 -0.04 -0.09 -0.04 7.38 7.13 3m4eA1 PHE 39 HZ -0.07 -0.03 -0.05 -0.04 7.32 7.13 3m4eA1 TYR 40 H -0.66 0.47 0.26 -0.55 8.29 7.81 3m4eA1 TYR 40 HA -0.26 0.50 1.28 -0.75 4.56 5.32 3m4eA1 TYR 40 HB2 -0.41 -0.03 -0.04 -0.04 3.06 2.54 3m4eA1 TYR 40 HB3 -0.26 -0.06 -0.13 -0.04 2.98 2.49 3m4eA1 TYR 40 HD2 -0.19 0.03 -0.31 -0.04 7.15 6.64 3m4eA1 TYR 40 HE2 0.11 0.16 -0.22 -0.04 6.85 6.85 3m4eA1 SER 41 H -0.14 0.29 0.24 -0.55 8.46 8.30 3m4eA1 SER 41 HA -0.13 0.28 0.84 -0.75 4.49 4.72 3m4eA1 SER 41 HB2 -0.04 -0.09 0.08 -0.04 3.95 3.86 3m4eA1 SER 41 HB3 -0.02 0.02 -0.10 -0.04 3.93 3.79 3m4eA1 PHE 42 H 0.27 0.90 0.33 -0.55 8.34 9.29 3m4eA1 PHE 42 HA 0.07 0.17 0.91 -0.75 4.62 5.01 3m4eA1 PHE 42 HB2 0.05 0.03 0.28 -0.04 3.15 3.47 3m4eA1 PHE 42 HB3 0.08 0.01 0.04 -0.04 3.06 3.14 3m4eA1 PHE 42 HD2 0.10 0.13 -0.12 -0.04 7.28 7.34 3m4eA1 PHE 42 HE2 -0.89 -0.08 -0.40 -0.04 7.38 5.97 3m4eA1 PHE 42 HZ -0.62 -0.04 -0.32 -0.04 7.32 6.29 3m4eA1 ILE 43 H 0.19 0.72 0.24 -0.55 8.25 8.85 3m4eA1 ILE 43 HA 0.12 0.17 0.85 -0.75 4.18 4.57 3m4eA1 ILE 43 HB 0.09 -0.03 0.10 -0.04 1.89 2.01 3m4eA1 ILE 43 HG12 0.05 0.05 -0.22 -0.04 1.49 1.33 3m4eA1 ILE 43 HG13 0.06 0.01 -0.54 -0.04 1.21 0.70 3m4eA1 ILE 43 HG23 0.04 -0.02 -0.18 -0.04 0.93 0.73 3m4eA1 ILE 43 HD13 0.03 -0.00 -0.14 -0.04 0.88 0.73 3m4eA1 ASP 44 H 0.13 0.30 -0.06 -0.55 8.40 8.22 3m4eA1 ASP 44 HA 0.16 0.12 0.84 -0.75 4.63 5.00 3m4eA1 ASP 44 HB2 0.19 0.02 0.04 -0.04 2.71 2.91 3m4eA1 ASP 44 HB3 0.11 0.04 0.20 -0.04 2.70 3.01 3m4eA1 ASP 45 H 0.11 0.27 -0.18 -0.55 8.40 8.05 3m4eA1 ASP 45 HA 0.06 0.12 0.53 -0.75 4.63 4.58 3m4eA1 ASP 45 HB2 0.04 -0.02 -0.01 -0.04 2.71 2.67 3m4eA1 ASP 45 HB3 0.08 0.06 0.14 -0.04 2.70 2.94 3m4eA1 LYS 46 H 0.05 0.24 0.21 -0.55 8.42 8.36 3m4eA1 LYS 46 HA 0.05 0.15 0.32 -0.75 4.32 4.08 3m4eA1 LYS 46 HB2 0.03 0.00 0.13 -0.04 1.87 1.99 3m4eA1 LYS 46 HB3 0.03 0.01 0.12 -0.04 1.79 1.90 3m4eA1 LYS 46 HG2 0.04 0.08 0.13 -0.04 1.46 1.66 3m4eA1 LYS 46 HG3 0.03 -0.01 0.07 -0.04 1.46 1.50 3m4eA1 LYS 46 HD2 0.03 -0.01 0.03 -0.04 1.69 1.69 3m4eA1 LYS 46 HD3 0.04 0.01 -0.16 -0.04 1.68 1.52 3m4eA1 LYS 46 HE2 0.03 -0.02 0.02 -0.04 2.99 2.97 3m4eA1 LYS 46 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.94 3m4eA1 ASN 47 H 0.06 0.00 -0.51 -0.55 8.53 7.54 3m4eA1 ASN 47 HA 0.04 0.19 0.75 -0.75 4.76 4.98 3m4eA1 ASN 47 HB2 0.04 -0.03 -0.01 -0.04 2.88 2.84 3m4eA1 ASN 47 HB3 0.04 0.02 0.12 -0.04 2.79 2.93 3m4eA1 ASN 47 HD21 0.02 0.00 -0.04 -0.04 7.03 6.97 3m4eA1 ASN 47 HD22 0.02 0.01 -0.04 -0.04 7.74 7.70 3m4eA1 HIS 48 H 0.13 0.58 -0.19 -0.55 8.41 8.38 3m4eA1 HIS 48 HA 0.01 0.10 0.76 -0.75 4.63 4.75 3m4eA1 HIS 48 HB2 0.02 -0.13 0.04 -0.04 3.26 3.15 3m4eA1 HIS 48 HB3 0.02 0.21 0.15 -0.04 3.20 3.54 3m4eA1 HIS 48 HD2 0.01 0.08 0.10 -0.04 6.97 7.11 3m4eA1 HIS 48 HE1 0.01 -0.00 -0.05 -0.04 7.75 7.66 3m4eA1 ASN 49 H -0.36 0.13 0.10 -0.55 8.53 7.85 3m4eA1 ASN 49 HA -0.09 0.14 0.37 -0.75 4.76 4.43 3m4eA1 ASN 49 HB2 -0.10 -0.01 0.14 -0.04 2.88 2.86 3m4eA1 ASN 49 HB3 -0.11 0.02 0.09 -0.04 2.79 2.75 3m4eA1 ASN 49 HD21 -0.10 0.00 -0.04 -0.04 7.03 6.85 3m4eA1 ASN 49 HD22 -0.09 -0.00 0.00 -0.04 7.74 7.61 3m4eA1 LYS 50 H -0.36 0.13 -0.42 -0.55 8.42 7.22 3m4eA1 LYS 50 HA -0.10 0.07 0.81 -0.75 4.32 4.34 3m4eA1 LYS 50 HB2 -0.17 -0.06 -0.10 -0.04 1.87 1.49 3m4eA1 LYS 50 HB3 -0.12 0.05 -0.00 -0.04 1.79 1.68 3m4eA1 LYS 50 HG2 -0.13 -0.08 -0.08 -0.04 1.46 1.13 3m4eA1 LYS 50 HG3 -0.15 0.01 -0.59 -0.04 1.46 0.68 3m4eA1 LYS 50 HD2 -0.11 -0.00 -0.15 -0.04 1.69 1.39 3m4eA1 LYS 50 HD3 -0.11 -0.05 -0.24 -0.04 1.68 1.23 3m4eA1 LYS 50 HE2 -0.09 -0.05 -0.07 -0.04 2.99 2.73 3m4eA1 LYS 50 HE3 -0.09 0.01 -0.09 -0.04 2.99 2.78 3m4eA1 LYS 51 H -0.11 0.52 0.30 -0.55 8.42 8.57 3m4eA1 LYS 51 HA 0.14 0.06 0.59 -0.75 4.32 4.35 3m4eA1 LYS 51 HB2 -0.23 0.02 0.08 -0.04 1.87 1.70 3m4eA1 LYS 51 HB3 0.35 0.00 0.01 -0.04 1.79 2.11 3m4eA1 LYS 51 HG2 0.14 -0.00 0.04 -0.04 1.46 1.60 3m4eA1 LYS 51 HG3 0.01 -0.04 0.01 -0.04 1.46 1.39 3m4eA1 LYS 51 HD2 0.00 -0.03 -0.10 -0.04 1.69 1.52 3m4eA1 LYS 51 HD3 0.40 0.02 0.00 -0.04 1.68 2.06 3m4eA1 LYS 51 HE2 0.11 0.00 0.02 -0.04 2.99 3.09 3m4eA1 LYS 51 HE3 0.05 -0.03 -0.00 -0.04 2.99 2.96 3m4eA1 LEU 52 H 0.31 0.32 0.25 -0.55 8.37 8.71 3m4eA1 LEU 52 HA 0.23 0.24 1.00 -0.75 4.35 5.07 3m4eA1 LEU 52 HB2 0.19 0.04 -0.09 -0.04 1.64 1.74 3m4eA1 LEU 52 HB3 0.15 -0.03 0.17 -0.04 1.64 1.89 3m4eA1 LEU 52 HG 0.04 -0.05 -0.06 -0.04 1.64 1.53 3m4eA1 LEU 52 HD13 0.08 -0.02 -0.13 -0.04 0.93 0.81 3m4eA1 LEU 52 HD23 0.15 0.01 -0.08 -0.04 0.89 0.93 3m4eA1 LEU 53 H 0.24 0.60 0.35 -0.55 8.37 9.01 3m4eA1 LEU 53 HA -0.18 0.24 0.93 -0.75 4.35 4.58 3m4eA1 LEU 53 HB2 -0.60 0.00 -0.15 -0.04 1.64 0.85 3m4eA1 LEU 53 HB3 0.11 0.00 0.04 -0.04 1.64 1.75 3m4eA1 LEU 53 HG -0.27 -0.00 -0.52 -0.04 1.64 0.80 3m4eA1 LEU 53 HD13 -1.30 0.01 -0.22 -0.04 0.93 -0.62 3m4eA1 LEU 53 HD23 -0.55 -0.01 -0.22 -0.04 0.89 0.06 3m4eA1 VAL 54 H -0.11 0.54 0.26 -0.55 8.24 8.38 3m4eA1 VAL 54 HA 0.04 0.23 1.07 -0.75 4.13 4.72 3m4eA1 VAL 54 HB 0.00 -0.02 0.16 -0.04 2.12 2.23 3m4eA1 VAL 54 HG13 0.07 -0.00 -0.22 -0.04 0.97 0.78 3m4eA1 VAL 54 HG23 0.03 0.00 -0.12 -0.04 0.95 0.83 3m4eA1 ILE 55 H 0.05 0.85 0.31 -0.55 8.25 8.92 3m4eA1 ILE 55 HA -0.01 0.14 0.88 -0.75 4.18 4.43 3m4eA1 ILE 55 HB 0.06 0.03 0.12 -0.04 1.89 2.07 3m4eA1 ILE 55 HG12 -0.15 -0.01 -0.21 -0.04 1.49 1.09 3m4eA1 ILE 55 HG13 -0.09 -0.04 -0.32 -0.04 1.21 0.71 3m4eA1 ILE 55 HG23 -0.01 -0.02 -0.32 -0.04 0.93 0.55 3m4eA1 ILE 55 HD13 -0.06 -0.00 -0.20 -0.04 0.88 0.58 3m4eA1 ARG 56 H 0.08 0.80 0.27 -0.55 8.46 9.06 3m4eA1 ARG 56 HA 0.07 0.30 1.12 -0.75 4.34 5.07 3m4eA1 ARG 56 HB2 0.25 0.03 0.26 -0.04 1.90 2.40 3m4eA1 ARG 56 HB3 0.05 0.02 -0.03 -0.04 1.80 1.81 3m4eA1 ARG 56 HG2 0.09 -0.01 -0.12 -0.04 1.67 1.59 3m4eA1 ARG 56 HG3 0.18 -0.00 -0.15 -0.04 1.67 1.66 3m4eA1 ARG 56 HD2 0.12 -0.03 -0.08 -0.04 3.22 3.20 3m4eA1 ARG 56 HD3 0.01 0.03 -0.12 -0.04 3.22 3.10 3m4eA1 THR 57 H 0.03 0.43 0.16 -0.55 8.28 8.35 3m4eA1 THR 57 HA 0.09 0.17 0.84 -0.75 4.39 4.73 3m4eA1 THR 57 HB 0.21 0.05 -0.04 -0.04 4.32 4.50 3m4eA1 THR 57 HG23 0.19 -0.01 -0.18 -0.04 1.22 1.18 3m4eA1 LYS 58 H 0.05 0.63 0.25 -0.55 8.42 8.79 3m4eA1 LYS 58 HA -0.21 0.49 0.83 -0.75 4.32 4.67 3m4eA1 LYS 58 HB2 -0.04 -0.10 0.10 -0.04 1.87 1.79 3m4eA1 LYS 58 HB3 -0.12 0.01 0.20 -0.04 1.79 1.85 3m4eA1 LYS 58 HG2 -0.16 0.09 -0.20 -0.04 1.46 1.15 3m4eA1 LYS 58 HG3 -0.05 -0.07 -0.64 -0.04 1.46 0.66 3m4eA1 LYS 58 HD2 -0.11 -0.02 -0.12 -0.04 1.69 1.39 3m4eA1 LYS 58 HD3 -0.08 -0.05 -0.10 -0.04 1.68 1.41 3m4eA1 LYS 58 HE2 -0.12 -0.03 -0.00 -0.04 2.99 2.80 3m4eA1 LYS 58 HE3 -0.15 0.06 -0.01 -0.04 2.99 2.85 3m4eA1 GLY 59 H -0.03 0.04 0.15 -0.55 8.43 8.05 3m4eA1 GLY 59 HA2 0.22 -0.07 0.29 -0.51 4.01 3.93 3m4eA1 GLY 59 HA3 0.03 0.20 0.58 -0.51 4.01 4.31 3m4eA1 THR 60 H 0.22 0.27 0.34 -0.55 8.28 8.56 3m4eA1 THR 60 HA -0.10 0.22 0.76 -0.75 4.39 4.52 3m4eA1 THR 60 HB -0.15 -0.00 -0.20 -0.04 4.32 3.93 3m4eA1 THR 60 HG23 -0.00 -0.02 -0.33 -0.04 1.22 0.82 3m4eA1 ILE 61 H -0.02 0.68 0.35 -0.55 8.25 8.72 3m4eA1 ILE 61 HA 0.20 0.09 0.95 -0.75 4.18 4.67 3m4eA1 ILE 61 HB 0.26 -0.09 0.22 -0.04 1.89 2.24 3m4eA1 ILE 61 HG12 0.34 -0.02 -0.03 -0.04 1.49 1.74 3m4eA1 ILE 61 HG13 0.17 -0.02 -0.01 -0.04 1.21 1.31 3m4eA1 ILE 61 HG23 0.37 0.08 -0.06 -0.04 0.93 1.28 3m4eA1 ILE 61 HD13 0.21 0.00 0.05 -0.04 0.88 1.11 3m4eA1 ALA 62 H 0.17 0.49 0.32 -0.55 8.40 8.83 3m4eA1 ALA 62 HA 0.12 0.13 0.35 -0.75 4.34 4.18 3m4eA1 ALA 62 HB3 0.12 -0.01 0.11 -0.04 1.41 1.59 3m4eA1 GLY 63 H 0.17 0.26 -0.22 -0.55 8.43 8.09 3m4eA1 GLY 63 HA2 0.46 0.01 0.44 -0.51 4.01 4.40 3m4eA1 GLY 63 HA3 0.27 -0.02 -0.09 -0.51 4.01 3.66 3m4eA1 GLN 64 H 0.14 0.22 0.14 -0.55 8.47 8.43 3m4eA1 GLN 64 HA 0.09 -0.04 0.25 -0.75 4.36 3.90 3m4eA1 GLN 64 HB2 0.06 0.30 -0.01 -0.04 2.15 2.45 3m4eA1 GLN 64 HB3 0.01 -0.09 0.12 -0.04 2.02 2.01 3m4eA1 GLN 64 HG2 0.06 -0.07 -0.09 -0.04 2.40 2.25 3m4eA1 GLN 64 HG3 0.10 0.02 -0.52 -0.04 2.39 1.95 3m4eA1 GLN 64 HE21 0.01 0.01 -0.25 -0.04 6.97 6.70 3m4eA1 GLN 64 HE22 0.05 -0.09 -0.10 -0.04 7.69 7.51 3m4eA1 TYR 65 H 0.24 0.04 0.12 -0.55 8.29 8.13 3m4eA1 TYR 65 HA 0.05 0.23 0.64 -0.75 4.56 4.73 3m4eA1 TYR 65 HB2 0.04 0.14 -0.22 -0.04 3.06 2.98 3m4eA1 TYR 65 HB3 0.00 -0.15 0.07 -0.04 2.98 2.86 3m4eA1 TYR 65 HD2 -0.18 -0.03 -0.10 -0.04 7.15 6.80 3m4eA1 TYR 65 HE2 -1.00 0.02 -0.12 -0.04 6.85 5.71 3m4eA1 ARG 66 H -0.19 0.63 0.41 -0.55 8.46 8.76 3m4eA1 ARG 66 HA -0.14 0.02 0.59 -0.75 4.34 4.06 3m4eA1 ARG 66 HB2 -0.00 0.09 -0.35 -0.04 1.90 1.60 3m4eA1 ARG 66 HB3 -0.05 0.05 -0.14 -0.04 1.80 1.62 3m4eA1 ARG 66 HG2 -0.02 0.05 -0.33 -0.04 1.67 1.33 3m4eA1 ARG 66 HG3 -0.02 -0.10 0.07 -0.04 1.67 1.57 3m4eA1 ARG 66 HD2 -0.01 -0.00 -0.09 -0.04 3.22 3.08 3m4eA1 ARG 66 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.13 3m4eA1 VAL 67 H -0.10 0.16 0.15 -0.55 8.24 7.90 3m4eA1 VAL 67 HA -0.23 0.11 0.73 -0.75 4.13 3.98 3m4eA1 VAL 67 HB -0.01 -0.02 0.21 -0.04 2.12 2.26 3m4eA1 VAL 67 HG13 0.06 -0.01 -0.06 -0.04 0.97 0.91 3m4eA1 VAL 67 HG23 -0.04 0.04 0.07 -0.04 0.95 0.98 3m4eA1 TYR 68 H 0.04 0.37 0.42 -0.55 8.29 8.58 3m4eA1 TYR 68 HA -0.06 0.22 0.92 -0.75 4.56 4.89 3m4eA1 TYR 68 HB2 -0.14 -0.02 0.07 -0.04 3.06 2.93 3m4eA1 TYR 68 HB3 -0.17 0.06 0.01 -0.04 2.98 2.84 3m4eA1 TYR 68 HD2 0.00 0.01 -0.16 -0.04 7.15 6.96 3m4eA1 TYR 68 HE2 0.24 -0.03 -0.25 -0.04 6.85 6.77 3m4eA1 SER 69 H -0.60 0.29 0.25 -0.55 8.46 7.85 3m4eA1 SER 69 HA -0.14 0.23 0.87 -0.75 4.49 4.69 3m4eA1 SER 69 HB2 -0.13 0.00 -0.00 -0.04 3.95 3.78 3m4eA1 SER 69 HB3 -0.46 0.09 -0.17 -0.04 3.93 3.35 3m4eA1 GLU 70 H -0.04 0.24 0.02 -0.55 8.60 8.27 3m4eA1 GLU 70 HA 0.02 0.25 0.83 -0.75 4.29 4.63 3m4eA1 GLU 70 HB2 0.01 0.06 -0.16 -0.04 2.09 1.96 3m4eA1 GLU 70 HB3 0.00 0.01 0.13 -0.04 1.99 2.09 3m4eA1 GLU 70 HG2 0.02 -0.14 -0.11 -0.04 2.34 2.07 3m4eA1 GLU 70 HG3 0.04 0.14 0.02 -0.04 2.34 2.49 3m4eA1 GLU 71 H 0.03 0.24 -0.14 -0.55 8.60 8.19 3m4eA1 GLU 71 HA 0.03 0.15 0.78 -0.75 4.29 4.49 3m4eA1 GLU 71 HB2 0.05 0.01 0.14 -0.04 2.09 2.24 3m4eA1 GLU 71 HB3 0.04 0.02 0.15 -0.04 1.99 2.16 3m4eA1 GLU 71 HG2 0.03 0.05 -0.06 -0.04 2.34 2.31 3m4eA1 GLU 71 HG3 0.02 -0.11 -0.14 -0.04 2.34 2.06 3m4eA1 GLY 72 H 0.03 0.23 -0.27 -0.55 8.43 7.88 3m4eA1 GLY 72 HA2 0.03 0.02 0.39 -0.51 4.01 3.94 3m4eA1 GLY 72 HA3 0.04 0.20 0.76 -0.51 4.01 4.50 3m4eA1 ALA 73 H 0.02 0.19 0.15 -0.55 8.40 8.22 3m4eA1 ALA 73 HA 0.06 -0.04 0.41 -0.75 4.34 4.03 3m4eA1 ALA 73 HB3 0.00 0.04 0.08 -0.04 1.41 1.49 3m4eA1 ASN 74 H 0.08 0.05 -0.54 -0.55 8.53 7.57 3m4eA1 ASN 74 HA 0.24 0.18 0.78 -0.75 4.76 5.20 3m4eA1 ASN 74 HB2 0.10 0.03 0.04 -0.04 2.88 3.01 3m4eA1 ASN 74 HB3 0.19 0.02 0.18 -0.04 2.79 3.13 3m4eA1 ASN 74 HD21 -0.03 0.00 -0.04 -0.04 7.03 6.92 3m4eA1 ASN 74 HD22 0.10 0.06 -0.01 -0.04 7.74 7.85 3m4eA1 LYS 75 H 0.15 0.65 -0.13 -0.55 8.42 8.54 3m4eA1 LYS 75 HA 0.25 0.36 1.00 -0.75 4.32 5.18 3m4eA1 LYS 75 HB2 0.11 0.13 -0.02 -0.04 1.87 2.05 3m4eA1 LYS 75 HB3 0.10 -0.14 -0.08 -0.04 1.79 1.64 3m4eA1 LYS 75 HG2 0.18 0.08 -0.10 -0.04 1.46 1.58 3m4eA1 LYS 75 HG3 0.09 -0.02 -0.03 -0.04 1.46 1.46 3m4eA1 LYS 75 HD2 0.11 -0.08 -0.05 -0.04 1.69 1.63 3m4eA1 LYS 75 HD3 0.22 0.15 0.03 -0.04 1.68 2.03 3m4eA1 LYS 75 HE2 0.06 0.03 -0.03 -0.04 2.99 3.01 3m4eA1 LYS 75 HE3 0.03 -0.03 -0.04 -0.04 2.99 2.90 3m4eA1 SER 76 H 0.16 0.42 0.22 -0.55 8.46 8.72 3m4eA1 SER 76 HA 0.05 0.12 0.52 -0.75 4.49 4.43 3m4eA1 SER 76 HB2 0.07 -0.03 -0.35 -0.04 3.95 3.61 3m4eA1 SER 76 HB3 0.10 0.03 -0.31 -0.04 3.93 3.71 3m4eA1 GLY 77 H -0.14 0.43 0.34 -0.55 8.43 8.52 3m4eA1 GLY 77 HA2 0.23 0.26 1.09 -0.51 4.01 5.08 3m4eA1 GLY 77 HA3 -0.05 -0.02 0.29 -0.51 4.01 3.72 3m4eA1 LEU 78 H 0.20 0.77 0.34 -0.55 8.37 9.14 3m4eA1 LEU 78 HA -0.14 0.15 1.11 -0.75 4.35 4.72 3m4eA1 LEU 78 HB2 -1.58 -0.02 -0.09 -0.04 1.64 -0.09 3m4eA1 LEU 78 HB3 -0.28 0.06 0.14 -0.04 1.64 1.52 3m4eA1 LEU 78 HG -0.34 0.02 -0.48 -0.04 1.64 0.80 3m4eA1 LEU 78 HD13 -0.97 0.04 -0.31 -0.04 0.93 -0.34 3m4eA1 LEU 78 HD23 -0.83 -0.02 -0.14 -0.04 0.89 -0.14 3m4eA1 ALA 79 H 0.03 0.77 0.42 -0.55 8.40 9.07 3m4eA1 ALA 79 HA 0.26 0.25 1.02 -0.75 4.34 5.11 3m4eA1 ALA 79 HB3 -0.26 0.00 0.14 -0.04 1.41 1.25 3m4eA1 TRP 80 H -0.01 0.39 0.31 -0.55 7.97 8.11 3m4eA1 TRP 80 HA 0.02 0.30 0.67 -0.75 4.62 4.86 3m4eA1 TRP 80 HB2 0.10 0.07 -0.02 -0.04 3.23 3.33 3m4eA1 TRP 80 HB3 -0.18 0.00 -0.27 -0.04 3.23 2.75 3m4eA1 TRP 80 HD1 0.12 0.09 -0.23 -0.04 7.22 7.16 3m4eA1 TRP 80 HE1 0.21 -0.04 -0.23 -0.04 10.20 10.09 3m4eA1 TRP 80 HE3 0.15 0.21 -0.38 -0.04 7.59 7.52 3m4eA1 TRP 80 HZ2 -0.12 -0.02 -0.12 -0.04 7.44 7.14 3m4eA1 TRP 80 HZ3 -0.47 0.06 -0.07 -0.04 7.13 6.61 3m4eA1 TRP 80 HH2 -0.67 0.00 -0.07 -0.04 7.19 6.41 3m4eA1 PRO 81 HA -0.23 0.21 0.75 -0.51 4.44 4.66 3m4eA1 PRO 81 HB2 -0.65 -0.07 0.05 -0.04 2.28 1.57 3m4eA1 PRO 81 HB3 -0.14 0.26 0.20 -0.04 2.02 2.29 3m4eA1 PRO 81 HG2 0.53 -0.17 0.16 -0.04 2.03 2.50 3m4eA1 PRO 81 HG3 0.38 0.17 0.22 -0.04 2.03 2.76 3m4eA1 PRO 81 HD2 0.50 -0.06 0.21 -0.04 3.68 4.28 3m4eA1 PRO 81 HD3 0.23 0.42 -0.00 -0.04 3.65 4.26 3m4eA1 SER 82 H -0.45 0.47 0.51 -0.55 8.46 8.43 3m4eA1 SER 82 HA -0.01 0.11 0.75 -0.75 4.49 4.59 3m4eA1 SER 82 HB2 -0.23 -0.02 0.15 -0.04 3.95 3.81 3m4eA1 SER 82 HB3 -1.38 -0.04 0.08 -0.04 3.93 2.54 3m4eA1 ALA 83 H -0.24 0.37 0.17 -0.55 8.40 8.16 3m4eA1 ALA 83 HA 0.12 0.29 0.67 -0.75 4.34 4.67 3m4eA1 ALA 83 HB3 0.00 0.01 -0.05 -0.04 1.41 1.33 3m4eA1 PHE 84 H 0.15 0.46 0.31 -0.55 8.34 8.72 3m4eA1 PHE 84 HA 0.06 0.28 1.03 -0.75 4.62 5.24 3m4eA1 PHE 84 HB2 -0.20 -0.10 0.14 -0.04 3.15 2.94 3m4eA1 PHE 84 HB3 0.09 0.05 0.10 -0.04 3.06 3.25 3m4eA1 PHE 84 HD2 -0.10 0.06 0.02 -0.04 7.28 7.22 3m4eA1 PHE 84 HE2 -0.24 0.08 -0.20 -0.04 7.38 6.98 3m4eA1 PHE 84 HZ 0.07 0.28 -0.05 -0.04 7.32 7.58 3m4eA1 LYS 85 H 0.19 0.70 0.41 -0.55 8.42 9.17 3m4eA1 LYS 85 HA 0.17 0.24 1.00 -0.75 4.32 4.98 3m4eA1 LYS 85 HB2 0.09 -0.08 -0.06 -0.04 1.87 1.79 3m4eA1 LYS 85 HB3 0.09 0.04 0.00 -0.04 1.79 1.88 3m4eA1 LYS 85 HG2 0.07 0.06 0.02 -0.04 1.46 1.57 3m4eA1 LYS 85 HG3 0.06 -0.11 -0.63 -0.04 1.46 0.74 3m4eA1 LYS 85 HD2 0.04 -0.03 -0.20 -0.04 1.69 1.46 3m4eA1 LYS 85 HD3 0.03 0.02 -0.14 -0.04 1.68 1.55 3m4eA1 LYS 85 HE2 0.02 -0.00 -0.12 -0.04 2.99 2.84 3m4eA1 LYS 85 HE3 0.01 -0.04 -0.20 -0.04 2.99 2.73 3m4eA1 VAL 86 H 0.21 0.51 0.34 -0.55 8.24 8.75 3m4eA1 VAL 86 HA 0.08 0.34 1.02 -0.75 4.13 4.81 3m4eA1 VAL 86 HB 0.52 -0.09 0.13 -0.04 2.12 2.64 3m4eA1 VAL 86 HG13 0.26 -0.00 -0.14 -0.04 0.97 1.05 3m4eA1 VAL 86 HG23 -0.25 -0.00 -0.16 -0.04 0.95 0.50 3m4eA1 GLN 87 H 0.22 0.55 0.36 -0.55 8.47 9.05 3m4eA1 GLN 87 HA 0.14 0.23 1.16 -0.75 4.36 5.13 3m4eA1 GLN 87 HB2 0.11 -0.07 0.03 -0.04 2.15 2.18 3m4eA1 GLN 87 HB3 0.06 0.06 -0.03 -0.04 2.02 2.07 3m4eA1 GLN 87 HG2 0.00 0.01 -0.10 -0.04 2.40 2.27 3m4eA1 GLN 87 HG3 0.08 -0.02 -0.59 -0.04 2.39 1.81 3m4eA1 GLN 87 HE21 0.03 -0.01 -0.15 -0.04 6.97 6.80 3m4eA1 GLN 87 HE22 0.03 0.02 -0.15 -0.04 7.69 7.55 3m4eA1 LEU 88 H 0.10 0.72 0.43 -0.55 8.37 9.07 3m4eA1 LEU 88 HA 0.14 0.32 1.07 -0.75 4.35 5.13 3m4eA1 LEU 88 HB2 0.15 -0.03 0.07 -0.04 1.64 1.79 3m4eA1 LEU 88 HB3 0.13 -0.01 -0.02 -0.04 1.64 1.70 3m4eA1 LEU 88 HG 0.21 0.05 -0.19 -0.04 1.64 1.67 3m4eA1 LEU 88 HD13 0.39 -0.03 -0.22 -0.04 0.93 1.02 3m4eA1 LEU 88 HD23 0.15 -0.01 -0.15 -0.04 0.89 0.84 3m4eA1 GLN 89 H 0.10 0.52 0.29 -0.55 8.47 8.82 3m4eA1 GLN 89 HA 0.05 0.27 0.95 -0.75 4.36 4.88 3m4eA1 GLN 89 HB2 0.04 0.01 -0.17 -0.04 2.15 1.99 3m4eA1 GLN 89 HB3 0.06 -0.08 -0.00 -0.04 2.02 1.96 3m4eA1 GLN 89 HG2 0.04 -0.07 -0.38 -0.04 2.40 1.94 3m4eA1 GLN 89 HG3 0.03 0.17 -0.04 -0.04 2.39 2.50 3m4eA1 GLN 89 HE21 0.02 -0.01 -0.10 -0.04 6.97 6.84 3m4eA1 GLN 89 HE22 0.04 -0.04 -0.12 -0.04 7.69 7.52 3m4eA1 LEU 90 H 0.06 0.92 0.34 -0.55 8.37 9.14 3m4eA1 LEU 90 HA 0.07 0.15 0.86 -0.75 4.35 4.68 3m4eA1 LEU 90 HB2 0.06 0.01 0.23 -0.04 1.64 1.90 3m4eA1 LEU 90 HB3 0.08 0.04 0.08 -0.04 1.64 1.80 3m4eA1 LEU 90 HG 0.09 -0.10 -0.14 -0.04 1.64 1.45 3m4eA1 LEU 90 HD13 0.10 0.04 -0.20 -0.04 0.93 0.82 3m4eA1 LEU 90 HD23 0.13 -0.00 -0.07 -0.04 0.89 0.91 3m4eA1 PRO 91 HA 0.03 0.01 0.43 -0.51 4.44 4.41 3m4eA1 PRO 91 HB2 0.04 -0.04 0.08 -0.04 2.28 2.31 3m4eA1 PRO 91 HB3 0.03 0.01 0.09 -0.04 2.02 2.12 3m4eA1 PRO 91 HG2 0.04 -0.01 0.04 -0.04 2.03 2.06 3m4eA1 PRO 91 HG3 0.04 0.05 0.03 -0.04 2.03 2.11 3m4eA1 PRO 91 HD2 0.06 0.18 0.21 -0.04 3.68 4.10 3m4eA1 PRO 91 HD3 0.06 0.18 0.15 -0.04 3.65 4.00 3m4eA1 ASP 92 H 0.02 0.09 0.19 -0.55 8.40 8.15 3m4eA1 ASP 92 HA 0.02 0.17 0.35 -0.75 4.63 4.41 3m4eA1 ASP 92 HB2 0.02 -0.02 0.17 -0.04 2.71 2.83 3m4eA1 ASP 92 HB3 0.01 -0.02 0.03 -0.04 2.70 2.69 3m4eA1 ASN 93 H 0.02 -0.02 -0.32 -0.55 8.53 7.67 3m4eA1 ASN 93 HA 0.02 0.16 0.56 -0.75 4.76 4.75 3m4eA1 ASN 93 HB2 0.02 0.00 0.12 -0.04 2.88 2.98 3m4eA1 ASN 93 HB3 0.02 -0.03 0.05 -0.04 2.79 2.79 3m4eA1 ASN 93 HD21 0.03 -0.02 -0.05 -0.04 7.03 6.95 3m4eA1 ASN 93 HD22 0.02 0.00 -0.03 -0.04 7.74 7.70 3m4eA1 GLU 94 H 0.04 0.52 -0.28 -0.55 8.60 8.33 3m4eA1 GLU 94 HA 0.05 -0.05 0.55 -0.75 4.29 4.08 3m4eA1 GLU 94 HB2 0.06 0.19 0.08 -0.04 2.09 2.37 3m4eA1 GLU 94 HB3 0.08 -0.14 0.09 -0.04 1.99 1.98 3m4eA1 GLU 94 HG2 0.06 0.01 0.09 -0.04 2.34 2.45 3m4eA1 GLU 94 HG3 0.08 0.07 0.15 -0.04 2.34 2.60 3m4eA1 VAL 95 H 0.02 0.05 0.26 -0.55 8.24 8.03 3m4eA1 VAL 95 HA -0.01 0.19 0.65 -0.75 4.13 4.21 3m4eA1 VAL 95 HB -0.05 -0.05 0.11 -0.04 2.12 2.08 3m4eA1 VAL 95 HG13 -0.01 0.01 0.07 -0.04 0.97 1.00 3m4eA1 VAL 95 HG23 -0.05 -0.02 0.10 -0.04 0.95 0.94 3m4eA1 ALA 96 H 0.02 -0.09 -0.00 -0.55 8.40 7.78 3m4eA1 ALA 96 HA -0.11 0.08 0.56 -0.75 4.34 4.12 3m4eA1 ALA 96 HB3 0.16 -0.01 -0.01 -0.04 1.41 1.51 3m4eA1 GLN 97 H -0.00 0.53 0.35 -0.55 8.47 8.81 3m4eA1 GLN 97 HA 0.05 0.38 1.08 -0.75 4.36 5.12 3m4eA1 GLN 97 HB2 -0.00 -0.12 0.03 -0.04 2.15 2.02 3m4eA1 GLN 97 HB3 0.03 0.06 -0.02 -0.04 2.02 2.05 3m4eA1 GLN 97 HG2 0.01 0.04 -0.01 -0.04 2.40 2.41 3m4eA1 GLN 97 HG3 -0.01 0.20 -0.37 -0.04 2.39 2.17 3m4eA1 GLN 97 HE21 -0.00 -0.06 0.00 -0.04 6.97 6.87 3m4eA1 GLN 97 HE22 0.01 -0.01 0.02 -0.04 7.69 7.66 3m4eA1 ILE 98 H 0.07 0.57 0.23 -0.55 8.25 8.57 3m4eA1 ILE 98 HA 0.11 0.07 0.67 -0.75 4.18 4.29 3m4eA1 ILE 98 HB 0.09 -0.00 0.07 -0.04 1.89 2.01 3m4eA1 ILE 98 HG12 0.12 -0.00 -0.17 -0.04 1.49 1.40 3m4eA1 ILE 98 HG13 0.09 0.04 -0.27 -0.04 1.21 1.02 3m4eA1 ILE 98 HG23 0.21 0.00 -0.19 -0.04 0.93 0.92 3m4eA1 ILE 98 HD13 0.06 -0.03 -0.43 -0.04 0.88 0.44 3m4eA1 SER 99 H 0.07 0.54 0.43 -0.55 8.46 8.96 3m4eA1 SER 99 HA 0.01 0.18 0.86 -0.75 4.49 4.79 3m4eA1 SER 99 HB2 0.03 -0.03 -0.05 -0.04 3.95 3.86 3m4eA1 SER 99 HB3 0.04 -0.02 -0.04 -0.04 3.93 3.87 3m4eA1 ASP 100 H -0.02 0.32 0.32 -0.55 8.40 8.48 3m4eA1 ASP 100 HA -0.79 0.21 0.64 -0.75 4.63 3.94 3m4eA1 ASP 100 HB2 -0.11 0.01 -0.29 -0.04 2.71 2.28 3m4eA1 ASP 100 HB3 -0.07 -0.07 -0.05 -0.04 2.70 2.47 3m4eA1 TYR 101 H -0.38 0.34 0.22 -0.55 8.29 7.91 3m4eA1 TYR 101 HA 0.31 0.15 0.60 -0.75 4.56 4.87 3m4eA1 TYR 101 HB2 0.38 0.06 -0.00 -0.04 3.06 3.46 3m4eA1 TYR 101 HB3 0.21 0.05 0.17 -0.04 2.98 3.37 3m4eA1 TYR 101 HD2 0.05 0.05 -0.23 -0.04 7.15 6.98 3m4eA1 TYR 101 HE2 -0.01 0.04 -0.11 -0.04 6.85 6.73 3m4eA1 TYR 102 H 0.63 0.61 0.33 -0.55 8.29 9.31 3m4eA1 TYR 102 HA 0.33 0.01 0.52 -0.75 4.56 4.67 3m4eA1 TYR 102 HB2 0.14 0.02 -0.29 -0.04 3.06 2.89 3m4eA1 TYR 102 HB3 0.13 -0.02 -0.01 -0.04 2.98 3.04 3m4eA1 TYR 102 HD2 0.09 0.06 -0.04 -0.04 7.15 7.22 3m4eA1 TYR 102 HE2 0.06 0.01 0.01 -0.04 6.85 6.90 3m4eA1 PRO 103 HA -1.29 0.02 0.41 -0.51 4.44 3.07 3m4eA1 PRO 103 HB2 -0.18 0.14 0.07 -0.04 2.28 2.27 3m4eA1 PRO 103 HB3 -0.39 0.01 0.14 -0.04 2.02 1.73 3m4eA1 PRO 103 HG2 0.02 0.01 -0.06 -0.04 2.03 1.96 3m4eA1 PRO 103 HG3 0.02 0.03 0.05 -0.04 2.03 2.09 3m4eA1 PRO 103 HD2 -0.35 0.05 0.39 -0.04 3.68 3.72 3m4eA1 PRO 103 HD3 0.01 0.20 0.30 -0.04 3.65 4.12 3m4eA1 ARG 104 H -0.21 0.12 0.15 -0.55 8.46 7.97 3m4eA1 ARG 104 HA 0.06 0.20 0.84 -0.75 4.34 4.68 3m4eA1 ARG 104 HB2 0.07 0.03 0.02 -0.04 1.90 1.98 3m4eA1 ARG 104 HB3 0.10 -0.01 0.17 -0.04 1.80 2.02 3m4eA1 ARG 104 HG2 0.33 0.12 -0.23 -0.04 1.67 1.84 3m4eA1 ARG 104 HG3 0.18 -0.12 -0.02 -0.04 1.67 1.67 3m4eA1 ARG 104 HD2 0.17 -0.03 0.04 -0.04 3.22 3.36 3m4eA1 ARG 104 HD3 0.26 0.01 0.04 -0.04 3.22 3.49 3m4eA1 ASN 105 H 0.00 0.16 0.19 -0.55 8.53 8.34 3m4eA1 ASN 105 HA 0.01 0.14 0.78 -0.75 4.76 4.94 3m4eA1 ASN 105 HB2 -0.01 -0.01 0.16 -0.04 2.88 2.99 3m4eA1 ASN 105 HB3 -0.00 0.07 0.08 -0.04 2.79 2.89 3m4eA1 ASN 105 HD21 -0.09 0.46 0.16 -0.04 7.03 7.52 3m4eA1 ASN 105 HD22 -0.05 -0.04 0.09 -0.04 7.74 7.70 3m4eA1 SER 106 H 0.02 0.18 0.24 -0.55 8.46 8.35 3m4eA1 SER 106 HA 0.03 0.17 0.95 -0.75 4.49 4.88 3m4eA1 SER 106 HB2 0.04 0.04 0.07 -0.04 3.95 4.06 3m4eA1 SER 106 HB3 0.04 0.00 0.02 -0.04 3.93 3.94 3m4eA1 ILE 107 H 0.03 0.12 0.15 -0.55 8.25 7.99 3m4eA1 ILE 107 HA 0.01 0.03 0.54 -0.75 4.18 4.02 3m4eA1 ILE 107 HB 0.02 -0.03 0.16 -0.04 1.89 1.99 3m4eA1 ILE 107 HG12 0.01 0.03 0.04 -0.04 1.49 1.53 3m4eA1 ILE 107 HG13 0.02 -0.04 0.11 -0.04 1.21 1.26 3m4eA1 ILE 107 HG23 0.01 0.05 -0.03 -0.04 0.93 0.92 3m4eA1 ILE 107 HD13 0.02 0.00 0.04 -0.04 0.88 0.90 3m4eA1 ASP 108 H 0.01 0.09 0.24 -0.55 8.40 8.20 3m4eA1 ASP 108 HA 0.03 0.09 0.65 -0.75 4.63 4.65 3m4eA1 ASP 108 HB2 0.00 -0.04 0.11 -0.04 2.71 2.74 3m4eA1 ASP 108 HB3 0.02 0.06 0.14 -0.04 2.70 2.87 3m4eA1 THR 109 H 0.04 0.16 0.24 -0.55 8.28 8.16 3m4eA1 THR 109 HA 0.02 0.22 0.92 -0.75 4.39 4.79 3m4eA1 THR 109 HB 0.03 -0.01 0.18 -0.04 4.32 4.48 3m4eA1 THR 109 HG23 0.03 0.03 -0.22 -0.04 1.22 1.01 3m4eA1 LYS 110 H 0.05 0.33 0.27 -0.55 8.42 8.51 3m4eA1 LYS 110 HA 0.13 0.21 0.85 -0.75 4.32 4.76 3m4eA1 LYS 110 HB2 0.10 0.05 0.08 -0.04 1.87 2.05 3m4eA1 LYS 110 HB3 -0.02 0.03 -0.17 -0.04 1.79 1.59 3m4eA1 LYS 110 HG2 0.04 -0.08 0.02 -0.04 1.46 1.40 3m4eA1 LYS 110 HG3 0.10 -0.01 -0.25 -0.04 1.46 1.26 3m4eA1 LYS 110 HD2 0.02 -0.02 -0.08 -0.04 1.69 1.57 3m4eA1 LYS 110 HD3 -0.03 0.02 -0.10 -0.04 1.68 1.52 3m4eA1 LYS 110 HE2 -0.06 0.01 -0.10 -0.04 2.99 2.80 3m4eA1 LYS 110 HE3 -0.05 0.02 -0.25 -0.04 2.99 2.66 3m4eA1 GLU 111 H 0.12 0.78 0.45 -0.55 8.60 9.40 3m4eA1 GLU 111 HA 0.09 0.18 1.02 -0.75 4.29 4.82 3m4eA1 GLU 111 HB2 0.05 0.01 -0.01 -0.04 2.09 2.10 3m4eA1 GLU 111 HB3 0.04 -0.08 0.10 -0.04 1.99 2.01 3m4eA1 GLU 111 HG2 0.05 0.05 -0.17 -0.04 2.34 2.23 3m4eA1 GLU 111 HG3 0.05 0.02 0.07 -0.04 2.34 2.44 3m4eA1 TYR 112 H 0.17 0.22 0.20 -0.55 8.29 8.34 3m4eA1 TYR 112 HA 0.05 0.27 1.08 -0.75 4.56 5.20 3m4eA1 TYR 112 HB2 0.04 0.00 -0.07 -0.04 3.06 3.00 3m4eA1 TYR 112 HB3 0.04 -0.01 0.12 -0.04 2.98 3.08 3m4eA1 TYR 112 HD2 0.07 -0.03 -0.18 -0.04 7.15 6.97 3m4eA1 TYR 112 HE2 0.10 -0.01 -0.10 -0.04 6.85 6.79 3m4eA1 ASN 113 H -0.35 0.68 0.29 -0.55 8.53 8.60 3m4eA1 ASN 113 HA 0.04 0.19 1.02 -0.75 4.76 5.25 3m4eA1 ASN 113 HB2 -0.11 -0.05 0.22 -0.04 2.88 2.90 3m4eA1 ASN 113 HB3 -0.05 0.03 0.01 -0.04 2.79 2.74 3m4eA1 ASN 113 HD21 -0.02 -0.00 -0.09 -0.04 7.03 6.88 3m4eA1 ASN 113 HD22 -0.04 -0.01 -0.06 -0.04 7.74 7.59 3m4eA1 SER 114 H 0.14 0.21 0.09 -0.55 8.46 8.35 3m4eA1 SER 114 HA 0.08 0.14 0.92 -0.75 4.49 4.87 3m4eA1 SER 114 HB2 0.14 0.03 -0.03 -0.04 3.95 4.06 3m4eA1 SER 114 HB3 0.43 -0.02 0.01 -0.04 3.93 4.31 3m4eA1 THR 115 H 0.03 0.81 0.40 -0.55 8.28 8.97 3m4eA1 THR 115 HA -0.01 0.14 1.03 -0.75 4.39 4.80 3m4eA1 THR 115 HB -0.01 -0.03 0.17 -0.04 4.32 4.41 3m4eA1 THR 115 HG23 -0.04 -0.00 -0.11 -0.04 1.22 1.03 3m4eA1 LEU 116 H -0.04 0.25 0.21 -0.55 8.37 8.24 3m4eA1 LEU 116 HA -0.01 0.24 1.08 -0.75 4.35 4.90 3m4eA1 LEU 116 HB2 0.01 -0.00 -0.02 -0.04 1.64 1.59 3m4eA1 LEU 116 HB3 -0.03 -0.00 0.14 -0.04 1.64 1.70 3m4eA1 LEU 116 HG -0.10 -0.02 -0.26 -0.04 1.64 1.22 3m4eA1 LEU 116 HD13 0.07 -0.02 0.00 -0.04 0.93 0.94 3m4eA1 LEU 116 HD23 0.08 -0.00 -0.03 -0.04 0.89 0.89 3m4eA1 THR 117 H -0.05 0.46 0.28 -0.55 8.28 8.42 3m4eA1 THR 117 HA -0.34 0.12 0.81 -0.75 4.39 4.22 3m4eA1 THR 117 HB -0.13 0.08 -0.07 -0.04 4.32 4.16 3m4eA1 THR 117 HG23 -0.05 -0.02 -0.11 -0.04 1.22 1.00 3m4eA1 TYR 118 H -0.57 0.29 0.23 -0.55 8.29 7.68 3m4eA1 TYR 118 HA -0.10 0.25 0.93 -0.75 4.56 4.88 3m4eA1 TYR 118 HB2 -0.14 0.06 0.15 -0.04 3.06 3.10 3m4eA1 TYR 118 HB3 -0.06 -0.05 0.08 -0.04 2.98 2.92 3m4eA1 TYR 118 HD2 -0.16 0.01 -0.12 -0.04 7.15 6.83 3m4eA1 TYR 118 HE2 -0.03 0.00 -0.01 -0.04 6.85 6.78 3m4eA1 GLY 119 H -0.07 0.48 0.33 -0.55 8.43 8.62 3m4eA1 GLY 119 HA2 -0.45 0.13 0.78 -0.51 4.01 3.97 3m4eA1 GLY 119 HA3 -0.16 0.05 0.30 -0.51 4.01 3.69 3m4eA1 PHE 120 H -0.19 0.22 0.25 -0.55 8.34 8.07 3m4eA1 PHE 120 HA 0.02 0.27 1.05 -0.75 4.62 5.21 3m4eA1 PHE 120 HB2 0.02 -0.02 0.03 -0.04 3.15 3.15 3m4eA1 PHE 120 HB3 0.01 0.02 0.12 -0.04 3.06 3.18 3m4eA1 PHE 120 HD2 0.02 0.04 -0.02 -0.04 7.28 7.28 3m4eA1 PHE 120 HE2 -0.02 0.01 -0.04 -0.04 7.38 7.29 3m4eA1 PHE 120 HZ -0.10 0.01 -0.05 -0.04 7.32 7.14 3m4eA1 ASN 121 H 0.15 0.43 0.25 -0.55 8.53 8.82 3m4eA1 ASN 121 HA 0.08 0.04 0.70 -0.75 4.76 4.82 3m4eA1 ASN 121 HB2 0.04 0.06 0.02 -0.04 2.88 2.96 3m4eA1 ASN 121 HB3 0.05 0.07 -0.24 -0.04 2.79 2.62 3m4eA1 ASN 121 HD21 0.03 -0.04 -0.11 -0.04 7.03 6.87 3m4eA1 ASN 121 HD22 0.03 0.05 -0.12 -0.04 7.74 7.66 3m4eA1 GLY 122 H 0.05 0.12 0.18 -0.55 8.43 8.22 3m4eA1 GLY 122 HA2 0.03 0.14 0.84 -0.51 4.01 4.51 3m4eA1 GLY 122 HA3 0.03 -0.00 0.36 -0.51 4.01 3.88 3m4eA1 ASN 123 H 0.01 0.21 0.26 -0.55 8.53 8.48 3m4eA1 ASN 123 HA 0.01 0.13 0.67 -0.75 4.76 4.81 3m4eA1 ASN 123 HB2 0.02 0.16 -0.23 -0.04 2.88 2.78 3m4eA1 ASN 123 HB3 0.01 -0.27 0.14 -0.04 2.79 2.62 3m4eA1 ASN 123 HD21 0.01 0.02 -0.11 -0.04 7.03 6.91 3m4eA1 ASN 123 HD22 0.01 -0.10 -0.14 -0.04 7.74 7.47 3m4eA1 VAL 124 H 0.01 0.25 0.10 -0.55 8.24 8.06 3m4eA1 VAL 124 HA 0.01 0.20 0.97 -0.75 4.13 4.56 3m4eA1 VAL 124 HB 0.01 -0.05 0.13 -0.04 2.12 2.16 3m4eA1 VAL 124 HG13 0.00 0.07 -0.03 -0.04 0.97 0.98 3m4eA1 VAL 124 HG23 0.01 -0.03 -0.20 -0.04 0.95 0.68 3m4eA1 THR 125 H 0.00 0.14 -0.16 -0.55 8.28 7.72 3m4eA1 THR 125 HA 0.00 0.17 0.59 -0.75 4.39 4.40 3m4eA1 THR 125 HB 0.00 -0.10 -0.04 -0.04 4.32 4.15 3m4eA1 THR 125 HG23 0.00 -0.17 0.09 -0.04 1.22 1.10 3m4eA1 GLY 126 H 0.00 0.16 0.13 -0.55 8.43 8.17 3m4eA1 GLY 126 HA2 0.00 0.24 0.42 -0.51 4.01 4.17 3m4eA1 GLY 126 HA3 0.00 0.16 0.50 -0.51 4.01 4.17 3m4eA1 ASP 127 H 0.00 0.43 0.27 -0.55 8.40 8.56 3m4eA1 ASP 127 HA 0.00 0.21 0.84 -0.75 4.63 4.93 3m4eA1 ASP 127 HB2 0.00 -0.04 0.09 -0.04 2.71 2.73 3m4eA1 ASP 127 HB3 0.00 0.13 0.02 -0.04 2.70 2.81 3m4eA1 ASP 128 H 0.00 0.22 0.15 -0.55 8.40 8.22 3m4eA1 ASP 128 HA 0.00 0.11 0.32 -0.75 4.63 4.32 3m4eA1 ASP 128 HB2 0.00 0.06 0.12 -0.04 2.71 2.85 3m4eA1 ASP 128 HB3 0.00 0.02 0.14 -0.04 2.70 2.82 3m4eA1 THR 129 H 0.00 -0.10 -0.80 -0.55 8.28 6.83 3m4eA1 THR 129 HA 0.00 0.13 0.47 -0.75 4.39 4.23 3m4eA1 THR 129 HB 0.00 0.05 0.06 -0.04 4.32 4.40 3m4eA1 THR 129 HG23 0.00 -0.01 -0.01 -0.04 1.22 1.16 3m4eA1 GLY 130 H 0.00 0.57 0.05 -0.55 8.43 8.51 3m4eA1 GLY 130 HA2 0.00 0.04 0.25 -0.51 4.01 3.79 3m4eA1 GLY 130 HA3 0.00 0.21 0.91 -0.51 4.01 4.62 3m4eA1 LYS 131 H 0.00 -0.05 0.09 -0.55 8.42 7.91 3m4eA1 LYS 131 HA 0.00 0.14 0.51 -0.75 4.32 4.22 3m4eA1 LYS 131 HB2 0.00 0.05 0.04 -0.04 1.87 1.92 3m4eA1 LYS 131 HB3 0.00 -0.12 0.10 -0.04 1.79 1.73 3m4eA1 LYS 131 HG2 0.00 -0.06 -0.29 -0.04 1.46 1.07 3m4eA1 LYS 131 HG3 0.00 0.05 -0.03 -0.04 1.46 1.44 3m4eA1 LYS 131 HD2 0.00 -0.04 -0.07 -0.04 1.69 1.54 3m4eA1 LYS 131 HD3 0.00 0.01 -0.08 -0.04 1.68 1.58 3m4eA1 LYS 131 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.91 3m4eA1 LYS 131 HE3 0.00 0.02 -0.03 -0.04 2.99 2.93 3m4eA1 ILE 132 H 0.00 0.20 0.07 -0.55 8.25 7.97 3m4eA1 ILE 132 HA 0.00 0.21 0.76 -0.75 4.18 4.39 3m4eA1 ILE 132 HB 0.00 -0.03 0.17 -0.04 1.89 1.99 3m4eA1 ILE 132 HG12 0.00 0.05 -0.57 -0.04 1.49 0.93 3m4eA1 ILE 132 HG13 0.00 -0.02 -0.06 -0.04 1.21 1.08 3m4eA1 ILE 132 HG23 0.00 0.02 -0.05 -0.04 0.93 0.87 3m4eA1 ILE 132 HD13 0.00 0.04 0.06 -0.04 0.88 0.95 3m4eA1 GLY 133 H 0.00 0.07 -0.13 -0.55 8.43 7.83 3m4eA1 GLY 133 HA2 0.00 0.26 0.89 -0.51 4.01 4.66 3m4eA1 GLY 133 HA3 0.00 -0.02 0.31 -0.51 4.01 3.80 3m4eA1 GLY 134 H 0.00 0.29 0.21 -0.55 8.43 8.39 3m4eA1 GLY 134 HA2 0.01 -0.05 0.47 -0.51 4.01 3.92 3m4eA1 GLY 134 HA3 0.00 0.17 0.37 -0.51 4.01 4.04 3m4eA1 LEU 135 H 0.01 0.27 0.04 -0.55 8.37 8.14 3m4eA1 LEU 135 HA 0.01 0.16 0.92 -0.75 4.35 4.68 3m4eA1 LEU 135 HB2 0.01 -0.02 -0.16 -0.04 1.64 1.42 3m4eA1 LEU 135 HB3 0.01 -0.03 0.04 -0.04 1.64 1.62 3m4eA1 LEU 135 HG 0.02 0.04 -0.30 -0.04 1.64 1.35 3m4eA1 LEU 135 HD13 0.01 -0.00 0.02 -0.04 0.93 0.92 3m4eA1 LEU 135 HD23 0.01 -0.00 -0.08 -0.04 0.89 0.78 3m4eA1 ILE 136 H 0.01 0.21 0.16 -0.55 8.25 8.08 3m4eA1 ILE 136 HA 0.02 0.30 1.12 -0.75 4.18 4.88 3m4eA1 ILE 136 HB 0.00 -0.02 0.14 -0.04 1.89 1.98 3m4eA1 ILE 136 HG12 0.01 0.01 0.02 -0.04 1.49 1.49 3m4eA1 ILE 136 HG13 0.01 -0.07 -0.20 -0.04 1.21 0.90 3m4eA1 ILE 136 HG23 0.01 -0.00 -0.15 -0.04 0.93 0.74 3m4eA1 ILE 136 HD13 -0.01 0.01 -0.02 -0.04 0.88 0.82 3m4eA1 GLY 137 H 0.05 0.49 0.32 -0.55 8.43 8.74 3m4eA1 GLY 137 HA2 0.04 0.15 0.89 -0.51 4.01 4.58 3m4eA1 GLY 137 HA3 0.04 0.05 0.30 -0.51 4.01 3.89 3m4eA1 ALA 138 H 0.06 0.21 0.25 -0.55 8.40 8.38 3m4eA1 ALA 138 HA 0.17 0.29 1.04 -0.75 4.34 5.08 3m4eA1 ALA 138 HB3 0.17 -0.01 0.06 -0.04 1.41 1.59 3m4eA1 ASN 139 H 0.04 0.40 0.37 -0.55 8.53 8.79 3m4eA1 ASN 139 HA 0.03 0.07 0.58 -0.75 4.76 4.69 3m4eA1 ASN 139 HB2 0.01 0.03 0.06 -0.04 2.88 2.95 3m4eA1 ASN 139 HB3 0.02 0.14 -0.12 -0.04 2.79 2.79 3m4eA1 ASN 139 HD21 -0.01 -0.03 -0.28 -0.04 7.03 6.67 3m4eA1 ASN 139 HD22 0.02 0.04 -0.38 -0.04 7.74 7.38 3m4eA1 VAL 140 H 0.03 0.32 0.28 -0.55 8.24 8.32 3m4eA1 VAL 140 HA 0.07 0.26 1.00 -0.75 4.13 4.70 3m4eA1 VAL 140 HB 0.04 -0.01 0.02 -0.04 2.12 2.13 3m4eA1 VAL 140 HG13 0.10 -0.00 -0.01 -0.04 0.97 1.01 3m4eA1 VAL 140 HG23 0.06 -0.01 -0.19 -0.04 0.95 0.77 3m4eA1 SER 141 H 0.03 0.41 0.27 -0.55 8.46 8.62 3m4eA1 SER 141 HA 0.02 0.05 0.63 -0.75 4.49 4.44 3m4eA1 SER 141 HB2 -0.00 0.00 -0.03 -0.04 3.95 3.88 3m4eA1 SER 141 HB3 0.00 0.10 -0.06 -0.04 3.93 3.93 3m4eA1 ILE 142 H 0.02 0.21 0.14 -0.55 8.25 8.07 3m4eA1 ILE 142 HA 0.02 0.30 1.09 -0.75 4.18 4.84 3m4eA1 ILE 142 HB 0.03 -0.02 0.21 -0.04 1.89 2.06 3m4eA1 ILE 142 HG12 0.03 -0.11 -0.16 -0.04 1.49 1.22 3m4eA1 ILE 142 HG13 0.03 0.01 -0.00 -0.04 1.21 1.20 3m4eA1 ILE 142 HG23 0.03 0.00 -0.12 -0.04 0.93 0.80 3m4eA1 ILE 142 HD13 0.03 0.02 0.02 -0.04 0.88 0.92 3m4eA1 GLY 143 H 0.02 0.65 0.30 -0.55 8.43 8.85 3m4eA1 GLY 143 HA2 0.07 0.17 1.03 -0.51 4.01 4.76 3m4eA1 GLY 143 HA3 0.01 0.01 0.29 -0.51 4.01 3.82 3m4eA1 HIS 144 H 0.19 0.22 0.22 -0.55 8.41 8.50 3m4eA1 HIS 144 HA -0.13 0.41 1.25 -0.75 4.63 5.40 3m4eA1 HIS 144 HB2 -0.41 0.00 -0.01 -0.04 3.26 2.80 3m4eA1 HIS 144 HB3 -0.03 -0.05 -0.10 -0.04 3.20 2.98 3m4eA1 HIS 144 HD2 -0.02 -0.03 0.13 -0.04 6.97 7.00 3m4eA1 HIS 144 HE1 0.04 0.01 -0.07 -0.04 7.75 7.68 3m4eA1 THR 145 H -0.27 0.57 0.36 -0.55 8.28 8.40 3m4eA1 THR 145 HA -0.34 0.18 0.98 -0.75 4.39 4.45 3m4eA1 THR 145 HB -0.14 -0.03 0.09 -0.04 4.32 4.20 3m4eA1 THR 145 HG23 -0.12 0.00 -0.14 -0.04 1.22 0.92 3m4eA1 LEU 146 H -0.19 0.23 0.18 -0.55 8.37 8.05 3m4eA1 LEU 146 HA -0.05 0.31 1.06 -0.75 4.35 4.91 3m4eA1 LEU 146 HB2 -0.05 -0.03 -0.05 -0.04 1.64 1.47 3m4eA1 LEU 146 HB3 0.05 -0.01 0.13 -0.04 1.64 1.77 3m4eA1 LEU 146 HG 0.29 0.01 -0.19 -0.04 1.64 1.71 3m4eA1 LEU 146 HD13 0.16 0.05 -0.02 -0.04 0.93 1.07 3m4eA1 LEU 146 HD23 0.07 -0.01 -0.06 -0.04 0.89 0.86 3m4eA1 LYS 147 H 0.09 0.70 0.38 -0.55 8.42 9.04 3m4eA1 LYS 147 HA -0.08 0.23 1.08 -0.75 4.32 4.80 3m4eA1 LYS 147 HB2 0.02 -0.08 0.08 -0.04 1.87 1.85 3m4eA1 LYS 147 HB3 -0.03 0.02 0.02 -0.04 1.79 1.76 3m4eA1 LYS 147 HG2 -0.07 0.08 -0.23 -0.04 1.46 1.21 3m4eA1 LYS 147 HG3 -0.04 -0.01 -0.33 -0.04 1.46 1.04 3m4eA1 LYS 147 HD2 -0.02 -0.03 -0.09 -0.04 1.69 1.51 3m4eA1 LYS 147 HD3 -0.04 0.02 -0.07 -0.04 1.68 1.55 3m4eA1 LYS 147 HE2 -0.06 0.02 -0.10 -0.04 2.99 2.81 3m4eA1 LYS 147 HE3 -0.04 -0.01 -0.14 -0.04 2.99 2.76 3m4eA1 TYR 148 H -0.29 0.34 0.22 -0.55 8.29 8.02 3m4eA1 TYR 148 HA 0.00 0.04 0.50 -0.75 4.56 4.35 3m4eA1 TYR 148 HB2 0.00 0.10 0.12 -0.04 3.06 3.24 3m4eA1 TYR 148 HB3 0.01 0.10 0.21 -0.04 2.98 3.25 3m4eA1 TYR 148 HD2 -0.01 -0.01 -0.49 -0.04 7.15 6.60 3m4eA1 TYR 148 HE2 -0.02 0.01 -0.14 -0.04 6.85 6.66 3m4eA1 VAL 149 H 0.11 0.19 0.19 -0.55 8.24 8.18 3m4eA1 VAL 149 HA -0.04 0.15 0.84 -0.75 4.13 4.33 3m4eA1 VAL 149 HB 0.04 0.01 0.09 -0.04 2.12 2.22 3m4eA1 VAL 149 HG13 0.01 0.00 -0.09 -0.04 0.97 0.85 3m4eA1 VAL 149 HG23 0.01 0.00 -0.04 -0.04 0.95 0.88 3m4eA1 GLN 150 H -0.02 0.17 0.08 -0.55 8.47 8.15 3m4eA1 GLN 150 HA 0.05 0.24 0.95 -0.75 4.36 4.85 3m4eA1 GLN 150 HB2 -0.03 -0.05 0.11 -0.04 2.15 2.14 3m4eA1 GLN 150 HB3 0.01 0.06 -0.03 -0.04 2.02 2.02 3m4eA1 GLN 150 HG2 0.21 0.07 -0.30 -0.04 2.40 2.34 3m4eA1 GLN 150 HG3 -0.05 -0.01 -0.23 -0.04 2.39 2.06 3m4eA1 GLN 150 HE21 -0.04 0.01 -0.04 -0.04 6.97 6.86 3m4eA1 GLN 150 HE22 -0.11 -0.02 -0.03 -0.04 7.69 7.50 3m4eA1 PRO 151 HA 0.01 0.00 0.53 -0.51 4.44 4.47 3m4eA1 PRO 151 HB2 0.06 0.16 0.13 -0.04 2.28 2.59 3m4eA1 PRO 151 HB3 0.04 -0.02 0.13 -0.04 2.02 2.14 3m4eA1 PRO 151 HG2 0.02 0.02 -0.11 -0.04 2.03 1.93 3m4eA1 PRO 151 HG3 0.04 0.02 0.08 -0.04 2.03 2.13 3m4eA1 PRO 151 HD2 0.03 0.12 0.18 -0.04 3.68 3.98 3m4eA1 PRO 151 HD3 0.04 0.12 0.01 -0.04 3.65 3.77 3m4eA1 ASP 152 H 0.03 0.07 0.25 -0.55 8.40 8.20 3m4eA1 ASP 152 HA -0.22 0.38 0.64 -0.75 4.63 4.67 3m4eA1 ASP 152 HB2 0.16 -0.07 0.21 -0.04 2.71 2.98 3m4eA1 ASP 152 HB3 -0.01 -0.03 0.09 -0.04 2.70 2.72 3m4eA1 PHE 153 H 0.19 0.10 -0.05 -0.55 8.34 8.02 3m4eA1 PHE 153 HA -0.02 0.26 0.90 -0.75 4.62 5.01 3m4eA1 PHE 153 HB2 0.06 -0.11 -0.06 -0.04 3.15 3.00 3m4eA1 PHE 153 HB3 0.05 0.05 -0.27 -0.04 3.06 2.85 3m4eA1 PHE 153 HD2 0.18 -0.07 -0.53 -0.04 7.28 6.83 3m4eA1 PHE 153 HE2 0.37 -0.04 -0.20 -0.04 7.38 7.47 3m4eA1 PHE 153 HZ 0.59 0.15 -0.12 -0.04 7.32 7.91 3m4eA1 LYS 154 H 0.16 0.68 0.21 -0.55 8.42 8.92 3m4eA1 LYS 154 HA 0.08 0.13 0.93 -0.75 4.32 4.70 3m4eA1 LYS 154 HB2 0.06 0.01 0.09 -0.04 1.87 1.99 3m4eA1 LYS 154 HB3 0.05 0.02 -0.06 -0.04 1.79 1.76 3m4eA1 LYS 154 HG2 0.03 0.01 -0.01 -0.04 1.46 1.45 3m4eA1 LYS 154 HG3 0.02 0.01 -0.25 -0.04 1.46 1.19 3m4eA1 LYS 154 HD2 0.01 0.01 -0.04 -0.04 1.69 1.63 3m4eA1 LYS 154 HD3 0.03 0.01 -0.04 -0.04 1.68 1.63 3m4eA1 LYS 154 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 3m4eA1 LYS 154 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 3m4eA1 THR 155 H 0.07 0.18 0.14 -0.55 8.28 8.13 3m4eA1 THR 155 HA 0.06 0.13 0.79 -0.75 4.39 4.62 3m4eA1 THR 155 HB 0.08 -0.01 0.19 -0.04 4.32 4.55 3m4eA1 THR 155 HG23 0.16 0.00 -0.13 -0.04 1.22 1.22 3m4eA1 ILE 156 H 0.06 0.85 0.39 -0.55 8.25 9.01 3m4eA1 ILE 156 HA 0.03 0.17 1.07 -0.75 4.18 4.70 3m4eA1 ILE 156 HB 0.01 -0.00 0.10 -0.04 1.89 1.95 3m4eA1 ILE 156 HG12 0.02 0.03 -0.18 -0.04 1.49 1.32 3m4eA1 ILE 156 HG13 0.04 -0.04 -0.48 -0.04 1.21 0.68 3m4eA1 ILE 156 HG23 -0.04 -0.01 -0.24 -0.04 0.93 0.60 3m4eA1 ILE 156 HD13 0.02 -0.01 -0.06 -0.04 0.88 0.79 3m4eA1 LEU 157 H -0.05 0.12 0.07 -0.55 8.37 7.97 3m4eA1 LEU 157 HA -0.61 0.13 0.78 -0.75 4.35 3.89 3m4eA1 LEU 157 HB2 -0.10 0.16 0.10 -0.04 1.64 1.75 3m4eA1 LEU 157 HB3 -0.15 -0.17 0.20 -0.04 1.64 1.47 3m4eA1 LEU 157 HG -0.52 0.20 -0.20 -0.04 1.64 1.08 3m4eA1 LEU 157 HD13 -1.17 0.05 0.04 -0.04 0.93 -0.19 3m4eA1 LEU 157 HD23 -0.26 -0.02 0.05 -0.04 0.89 0.62 3m4eA1 GLU 158 H -0.49 0.63 0.41 -0.55 8.60 8.61 3m4eA1 GLU 158 HA -0.17 -0.00 0.46 -0.75 4.29 3.82 3m4eA1 GLU 158 HB2 -0.28 -0.02 -0.02 -0.04 2.09 1.73 3m4eA1 GLU 158 HB3 -0.16 -0.03 -0.00 -0.04 1.99 1.76 3m4eA1 GLU 158 HG2 -0.15 -0.02 -0.14 -0.04 2.34 1.98 3m4eA1 GLU 158 HG3 -0.16 -0.05 -0.45 -0.04 2.34 1.64 3m4eA1 SER 159 H -0.14 0.04 0.13 -0.55 8.46 7.95 3m4eA1 SER 159 HA -0.16 0.08 0.41 -0.75 4.49 4.06 3m4eA1 SER 159 HB2 -0.09 -0.05 0.13 -0.04 3.95 3.90 3m4eA1 SER 159 HB3 -0.08 0.06 0.07 -0.04 3.93 3.93 3m4eA1 PRO 160 HA -0.20 0.19 0.92 -0.51 4.44 4.84 3m4eA1 PRO 160 HB2 -0.19 0.13 0.12 -0.04 2.28 2.30 3m4eA1 PRO 160 HB3 -0.59 -0.06 0.19 -0.04 2.02 1.52 3m4eA1 PRO 160 HG2 -0.11 -0.01 0.06 -0.04 2.03 1.93 3m4eA1 PRO 160 HG3 -0.81 -0.01 0.06 -0.04 2.03 1.24 3m4eA1 PRO 160 HD2 -0.18 -0.02 0.25 -0.04 3.68 3.70 3m4eA1 PRO 160 HD3 -0.41 0.35 0.24 -0.04 3.65 3.80 3m4eA1 THR 161 H -0.06 0.65 0.42 -0.55 8.28 8.74 3m4eA1 THR 161 HA -0.01 0.20 0.80 -0.75 4.39 4.63 3m4eA1 THR 161 HB -0.01 -0.04 0.24 -0.04 4.32 4.47 3m4eA1 THR 161 HG23 -0.03 0.05 -0.10 -0.04 1.22 1.09 3m4eA1 ASP 162 H 0.02 0.17 0.20 -0.55 8.40 8.24 3m4eA1 ASP 162 HA 0.05 0.36 0.84 -0.75 4.63 5.13 3m4eA1 ASP 162 HB2 0.03 -0.00 0.23 -0.04 2.71 2.92 3m4eA1 ASP 162 HB3 0.03 0.04 0.12 -0.04 2.70 2.85 3m4eA1 LYS 163 H 0.02 -0.09 -0.15 -0.55 8.42 7.64 3m4eA1 LYS 163 HA 0.04 0.27 1.01 -0.75 4.32 4.89 3m4eA1 LYS 163 HB2 0.02 -0.07 0.04 -0.04 1.87 1.82 3m4eA1 LYS 163 HB3 0.03 0.20 0.12 -0.04 1.79 2.09 3m4eA1 LYS 163 HG2 0.02 -0.15 -0.14 -0.04 1.46 1.14 3m4eA1 LYS 163 HG3 0.02 -0.02 0.01 -0.04 1.46 1.43 3m4eA1 LYS 163 HD2 0.04 0.05 -0.04 -0.04 1.69 1.70 3m4eA1 LYS 163 HD3 0.04 0.16 -0.00 -0.04 1.68 1.83 3m4eA1 LYS 163 HE2 0.02 -0.18 -0.04 -0.04 2.99 2.74 3m4eA1 LYS 163 HE3 0.02 0.13 0.05 -0.04 2.99 3.15 3m4eA1 LYS 164 H 0.00 0.02 0.01 -0.55 8.42 7.90 3m4eA1 LYS 164 HA 0.02 0.28 0.82 -0.75 4.32 4.68 3m4eA1 LYS 164 HB2 -0.01 0.09 0.08 -0.04 1.87 1.98 3m4eA1 LYS 164 HB3 0.01 0.02 -0.13 -0.04 1.79 1.65 3m4eA1 LYS 164 HG2 -0.02 -0.16 0.01 -0.04 1.46 1.25 3m4eA1 LYS 164 HG3 -0.05 0.07 -0.09 -0.04 1.46 1.35 3m4eA1 LYS 164 HD2 -0.01 -0.02 -0.09 -0.04 1.69 1.54 3m4eA1 LYS 164 HD3 -0.02 0.00 -0.06 -0.04 1.68 1.55 3m4eA1 LYS 164 HE2 -0.04 0.03 -0.13 -0.04 2.99 2.81 3m4eA1 LYS 164 HE3 -0.01 0.03 -0.11 -0.04 2.99 2.87 3m4eA1 VAL 165 H -0.04 0.65 0.39 -0.55 8.24 8.69 3m4eA1 VAL 165 HA -0.30 0.16 0.77 -0.75 4.13 4.01 3m4eA1 VAL 165 HB -0.13 0.06 -0.10 -0.04 2.12 1.92 3m4eA1 VAL 165 HG13 0.04 -0.02 -0.06 -0.04 0.97 0.90 3m4eA1 VAL 165 HG23 -0.80 0.03 -0.01 -0.04 0.95 0.12 3m4eA1 GLY 166 H -0.64 0.37 0.21 -0.55 8.43 7.82 3m4eA1 GLY 166 HA2 -0.14 0.16 0.80 -0.51 4.01 4.31 3m4eA1 GLY 166 HA3 -0.16 0.01 0.42 -0.51 4.01 3.77 3m4eA1 TRP 167 H 0.20 0.63 0.46 -0.55 7.97 8.71 3m4eA1 TRP 167 HA -0.24 0.22 1.19 -0.75 4.62 5.04 3m4eA1 TRP 167 HB2 -0.81 -0.06 0.09 -0.04 3.23 2.41 3m4eA1 TRP 167 HB3 -0.64 0.02 -0.01 -0.04 3.23 2.55 3m4eA1 TRP 167 HD1 -0.42 -0.03 -0.30 -0.04 7.22 6.43 3m4eA1 TRP 167 HE1 -0.20 0.57 -0.04 -0.04 10.20 10.49 3m4eA1 TRP 167 HE3 -0.16 0.07 -0.04 -0.04 7.59 7.42 3m4eA1 TRP 167 HZ2 0.10 -0.08 -0.08 -0.04 7.44 7.34 3m4eA1 TRP 167 HZ3 0.09 -0.02 -0.20 -0.04 7.13 6.95 3m4eA1 TRP 167 HH2 0.14 0.08 -0.15 -0.04 7.19 7.22 3m4eA1 LYS 168 H 0.04 0.68 0.39 -0.55 8.42 8.99 3m4eA1 LYS 168 HA 0.10 0.32 1.00 -0.75 4.32 4.99 3m4eA1 LYS 168 HB2 0.05 0.00 0.04 -0.04 1.87 1.92 3m4eA1 LYS 168 HB3 0.03 0.01 -0.06 -0.04 1.79 1.72 3m4eA1 LYS 168 HG2 -0.02 0.02 -0.01 -0.04 1.46 1.41 3m4eA1 LYS 168 HG3 0.03 -0.04 0.03 -0.04 1.46 1.44 3m4eA1 LYS 168 HD2 0.02 0.00 -0.07 -0.04 1.69 1.61 3m4eA1 LYS 168 HD3 -0.01 0.00 -0.08 -0.04 1.68 1.55 3m4eA1 LYS 168 HE2 -0.03 -0.01 -0.09 -0.04 2.99 2.82 3m4eA1 LYS 168 HE3 0.00 -0.01 -0.06 -0.04 2.99 2.88 3m4eA1 VAL 169 H 0.09 0.69 0.27 -0.55 8.24 8.74 3m4eA1 VAL 169 HA 0.03 0.33 0.94 -0.75 4.13 4.68 3m4eA1 VAL 169 HB -0.25 -0.04 0.19 -0.04 2.12 1.98 3m4eA1 VAL 169 HG13 -0.49 -0.01 -0.20 -0.04 0.97 0.23 3m4eA1 VAL 169 HG23 -0.51 -0.01 -0.16 -0.04 0.95 0.23 3m4eA1 ILE 170 H 0.16 0.46 0.17 -0.55 8.25 8.49 3m4eA1 ILE 170 HA 0.30 0.21 1.12 -0.75 4.18 5.05 3m4eA1 ILE 170 HB 0.14 0.12 0.12 -0.04 1.89 2.23 3m4eA1 ILE 170 HG12 0.10 0.05 0.11 -0.04 1.49 1.70 3m4eA1 ILE 170 HG13 0.10 -0.03 -0.15 -0.04 1.21 1.09 3m4eA1 ILE 170 HG23 0.08 -0.02 -0.09 -0.04 0.93 0.85 3m4eA1 ILE 170 HD13 0.06 -0.00 -0.03 -0.04 0.88 0.86 3m4eA1 PHE 171 H 0.37 0.80 0.35 -0.55 8.34 9.32 3m4eA1 PHE 171 HA -0.87 0.02 0.54 -0.75 4.62 3.55 3m4eA1 PHE 171 HB2 0.14 0.07 0.19 -0.04 3.15 3.51 3m4eA1 PHE 171 HB3 0.21 -0.05 0.23 -0.04 3.06 3.40 3m4eA1 PHE 171 HD2 -0.16 -0.01 -0.18 -0.04 7.28 6.89 3m4eA1 PHE 171 HE2 -0.08 -0.09 -0.10 -0.04 7.38 7.08 3m4eA1 PHE 171 HZ -0.24 -0.00 -0.17 -0.04 7.32 6.87 3m4eA1 ASN 172 H -0.85 0.83 0.49 -0.55 8.53 8.45 3m4eA1 ASN 172 HA -0.09 0.05 0.74 -0.75 4.76 4.71 3m4eA1 ASN 172 HB2 -0.11 -0.13 -0.14 -0.04 2.88 2.45 3m4eA1 ASN 172 HB3 -0.27 0.20 0.12 -0.04 2.79 2.80 3m4eA1 ASN 172 HD21 -0.01 -0.13 -0.08 -0.04 7.03 6.77 3m4eA1 ASN 172 HD22 -0.08 0.55 -0.13 -0.04 7.74 8.04 3m4eA1 ASN 173 H -0.53 0.46 0.34 -0.55 8.53 8.26 3m4eA1 ASN 173 HA -0.12 0.14 0.64 -0.75 4.76 4.67 3m4eA1 ASN 173 HB2 -0.03 -0.04 -0.13 -0.04 2.88 2.63 3m4eA1 ASN 173 HB3 -0.03 0.03 -0.17 -0.04 2.79 2.58 3m4eA1 ASN 173 HD21 -0.01 -0.01 -0.13 -0.04 7.03 6.84 3m4eA1 ASN 173 HD22 -0.01 -0.00 -0.18 -0.04 7.74 7.51 3m4eA1 MET 174 H 0.03 0.55 0.34 -0.55 8.47 8.85 3m4eA1 MET 174 HA -0.06 0.09 0.85 -0.75 4.52 4.65 3m4eA1 MET 174 HB2 0.08 0.03 -0.22 -0.04 2.15 2.00 3m4eA1 MET 174 HB3 0.19 0.02 -0.00 -0.04 2.03 2.19 3m4eA1 MET 174 HG2 0.09 0.27 -0.06 -0.04 2.63 2.90 3m4eA1 MET 174 HG3 0.08 -0.08 0.17 -0.04 2.56 2.69 3m4eA1 MET 174 HE3 0.19 0.07 -0.05 -0.04 2.10 2.27 3m4eA1 VAL 175 H 0.01 0.13 0.20 -0.55 8.24 8.04 3m4eA1 VAL 175 HA 0.00 0.16 0.68 -0.75 4.13 4.21 3m4eA1 VAL 175 HB 0.02 -0.02 0.17 -0.04 2.12 2.25 3m4eA1 VAL 175 HG13 0.05 0.00 -0.19 -0.04 0.97 0.79 3m4eA1 VAL 175 HG23 -0.03 0.02 -0.02 -0.04 0.95 0.87 3m4eA1 ASN 176 H 0.15 0.58 0.24 -0.55 8.53 8.96 3m4eA1 ASN 176 HA 0.10 0.18 0.90 -0.75 4.76 5.19 3m4eA1 ASN 176 HB2 0.19 0.12 0.02 -0.04 2.88 3.16 3m4eA1 ASN 176 HB3 0.40 -0.09 0.12 -0.04 2.79 3.19 3m4eA1 ASN 176 HD21 -0.10 0.23 -0.14 -0.04 7.03 6.99 3m4eA1 ASN 176 HD22 -0.16 0.20 -0.12 -0.04 7.74 7.61 3m4eA1 GLN 177 H 0.08 0.27 0.08 -0.55 8.47 8.35 3m4eA1 GLN 177 HA 0.08 0.03 0.34 -0.75 4.36 4.05 3m4eA1 GLN 177 HB2 -0.02 0.14 0.08 -0.04 2.15 2.30 3m4eA1 GLN 177 HB3 0.03 -0.02 0.17 -0.04 2.02 2.16 3m4eA1 GLN 177 HG2 0.01 -0.02 0.05 -0.04 2.40 2.40 3m4eA1 GLN 177 HG3 0.01 -0.07 -0.20 -0.04 2.39 2.10 3m4eA1 GLN 177 HE21 -0.12 0.46 0.15 -0.04 6.97 7.43 3m4eA1 GLN 177 HE22 -0.09 -0.01 -0.09 -0.04 7.69 7.46 3m4eA1 ASN 178 H 0.11 0.06 -0.21 -0.55 8.53 7.94 3m4eA1 ASN 178 HA 0.07 -0.03 0.22 -0.75 4.76 4.27 3m4eA1 ASN 178 HB2 0.24 0.30 0.11 -0.04 2.88 3.50 3m4eA1 ASN 178 HB3 0.05 -0.03 0.17 -0.04 2.79 2.94 3m4eA1 ASN 178 HD21 0.05 -0.02 -0.06 -0.04 7.03 6.95 3m4eA1 ASN 178 HD22 0.07 0.02 -0.05 -0.04 7.74 7.75 3m4eA1 TRP 179 H 0.35 0.31 -0.55 -0.55 7.97 7.54 3m4eA1 TRP 179 HA -0.06 0.20 0.87 -0.75 4.62 4.88 3m4eA1 TRP 179 HB2 0.11 0.21 0.04 -0.04 3.23 3.56 3m4eA1 TRP 179 HB3 0.04 -0.10 0.05 -0.04 3.23 3.18 3m4eA1 TRP 179 HD1 0.00 0.23 -0.23 -0.04 7.22 7.18 3m4eA1 TRP 179 HE1 -0.01 -0.03 -0.00 -0.04 10.20 10.12 3m4eA1 TRP 179 HE3 0.05 -0.03 0.01 -0.04 7.59 7.58 3m4eA1 TRP 179 HZ2 -0.02 -0.02 0.00 -0.04 7.44 7.36 3m4eA1 TRP 179 HZ3 -0.02 -0.04 0.01 -0.04 7.13 7.04 3m4eA1 TRP 179 HH2 -0.03 -0.03 0.00 -0.04 7.19 7.10 3m4eA1 GLY 180 H -0.08 0.17 0.12 -0.55 8.43 8.10 3m4eA1 GLY 180 HA2 -0.77 0.06 0.18 -0.51 4.01 2.96 3m4eA1 GLY 180 HA3 -0.65 0.01 0.72 -0.51 4.01 3.58 3m4eA1 PRO 181 HA -0.19 0.20 0.39 -0.51 4.44 4.32 3m4eA1 PRO 181 HB2 -0.07 -0.02 -0.18 -0.04 2.28 1.98 3m4eA1 PRO 181 HB3 -0.08 -0.02 -0.16 -0.04 2.02 1.73 3m4eA1 PRO 181 HG2 -0.07 0.00 -0.06 -0.04 2.03 1.86 3m4eA1 PRO 181 HG3 -0.07 0.05 -0.03 -0.04 2.03 1.93 3m4eA1 PRO 181 HD2 -0.10 0.12 0.31 -0.04 3.68 3.97 3m4eA1 PRO 181 HD3 -0.11 0.08 0.11 -0.04 3.65 3.68 3m4eA1 TYR 182 H 0.02 0.76 0.36 -0.55 8.29 8.87 3m4eA1 TYR 182 HA 0.04 0.16 1.00 -0.75 4.56 5.01 3m4eA1 TYR 182 HB2 -0.10 0.12 0.11 -0.04 3.06 3.15 3m4eA1 TYR 182 HB3 -0.05 -0.05 0.09 -0.04 2.98 2.93 3m4eA1 TYR 182 HD2 0.00 0.05 -0.01 -0.04 7.15 7.15 3m4eA1 TYR 182 HE2 0.06 0.06 -0.12 -0.04 6.85 6.81 3m4eA1 ASP 183 H 0.22 0.08 0.25 -0.55 8.40 8.39 3m4eA1 ASP 183 HA 0.42 0.26 0.75 -0.75 4.63 5.31 3m4eA1 ASP 183 HB2 0.22 0.14 0.29 -0.04 2.71 3.32 3m4eA1 ASP 183 HB3 0.13 0.11 -0.01 -0.04 2.70 2.89 3m4eA1 ARG 184 H 0.27 0.32 0.15 -0.55 8.46 8.65 3m4eA1 ARG 184 HA 0.20 0.09 0.41 -0.75 4.34 4.29 3m4eA1 ARG 184 HB2 0.18 0.04 0.07 -0.04 1.90 2.15 3m4eA1 ARG 184 HB3 0.19 -0.00 0.11 -0.04 1.80 2.06 3m4eA1 ARG 184 HG2 0.38 -0.03 -0.03 -0.04 1.67 1.95 3m4eA1 ARG 184 HG3 0.39 0.12 0.07 -0.04 1.67 2.21 3m4eA1 ARG 184 HD2 0.15 -0.07 0.00 -0.04 3.22 3.25 3m4eA1 ARG 184 HD3 0.19 0.02 0.03 -0.04 3.22 3.43 3m4eA1 ASP 185 H 0.17 -0.04 -0.37 -0.55 8.40 7.61 3m4eA1 ASP 185 HA 0.15 0.28 0.92 -0.75 4.63 5.22 3m4eA1 ASP 185 HB2 0.12 -0.02 -0.04 -0.04 2.71 2.73 3m4eA1 ASP 185 HB3 0.10 0.03 0.08 -0.04 2.70 2.87 3m4eA1 SER 186 H 0.20 0.07 -0.13 -0.55 8.46 8.05 3m4eA1 SER 186 HA 0.23 0.04 0.40 -0.75 4.49 4.40 3m4eA1 SER 186 HB2 0.22 0.05 0.20 -0.04 3.95 4.38 3m4eA1 SER 186 HB3 0.33 0.04 0.06 -0.04 3.93 4.32 3m4eA1 TRP 187 H 0.29 0.18 0.21 -0.55 7.97 8.11 3m4eA1 TRP 187 HA 0.08 0.12 0.52 -0.75 4.62 4.59 3m4eA1 TRP 187 HB2 0.07 0.16 -0.20 -0.04 3.23 3.22 3m4eA1 TRP 187 HB3 0.06 -0.04 0.06 -0.04 3.23 3.28 3m4eA1 TRP 187 HD1 0.04 -0.04 -0.25 -0.04 7.22 6.92 3m4eA1 TRP 187 HE1 0.02 -0.01 -0.13 -0.04 10.20 10.03 3m4eA1 TRP 187 HE3 0.06 0.12 0.04 -0.04 7.59 7.77 3m4eA1 TRP 187 HZ2 0.02 0.02 -0.02 -0.04 7.44 7.42 3m4eA1 TRP 187 HZ3 0.05 0.01 0.23 -0.04 7.13 7.37 3m4eA1 TRP 187 HH2 0.05 0.02 0.01 -0.04 7.19 7.22 3m4eA1 ASN 188 H -0.83 0.38 0.19 -0.55 8.53 7.72 3m4eA1 ASN 188 HA -0.07 0.23 0.91 -0.75 4.76 5.08 3m4eA1 ASN 188 HB2 0.00 0.08 0.02 -0.04 2.88 2.94 3m4eA1 ASN 188 HB3 -0.17 -0.02 0.21 -0.04 2.79 2.78 3m4eA1 ASN 188 HD21 0.20 0.03 0.05 -0.04 7.03 7.26 3m4eA1 ASN 188 HD22 0.14 0.06 0.05 -0.04 7.74 7.95 3m4eA1 PRO 189 HA 0.05 0.11 0.43 -0.51 4.44 4.52 3m4eA1 PRO 189 HB2 0.01 0.06 0.03 -0.04 2.28 2.33 3m4eA1 PRO 189 HB3 0.11 0.05 0.12 -0.04 2.02 2.26 3m4eA1 PRO 189 HG2 -0.02 -0.02 0.09 -0.04 2.03 2.04 3m4eA1 PRO 189 HG3 0.04 0.08 0.09 -0.04 2.03 2.20 3m4eA1 PRO 189 HD2 0.00 0.08 0.29 -0.04 3.68 4.01 3m4eA1 PRO 189 HD3 0.08 0.21 0.18 -0.04 3.65 4.07 3m4eA1 VAL 190 H -0.19 -0.03 -0.33 -0.55 8.24 7.14 3m4eA1 VAL 190 HA -0.32 0.22 0.78 -0.75 4.13 4.05 3m4eA1 VAL 190 HB -0.54 -0.06 0.06 -0.04 2.12 1.54 3m4eA1 VAL 190 HG13 -0.91 0.02 -0.11 -0.04 0.97 -0.08 3m4eA1 VAL 190 HG23 -0.15 -0.00 -0.04 -0.04 0.95 0.72 3m4eA1 TYR 191 H -0.20 -0.08 0.02 -0.55 8.29 7.47 3m4eA1 TYR 191 HA -0.22 0.42 1.07 -0.75 4.56 5.07 3m4eA1 TYR 191 HB2 -0.19 -0.04 0.01 -0.04 3.06 2.80 3m4eA1 TYR 191 HB3 -0.16 0.04 0.10 -0.04 2.98 2.93 3m4eA1 TYR 191 HD2 -0.09 0.12 0.07 -0.04 7.15 7.21 3m4eA1 TYR 191 HE2 -0.06 -0.01 -0.04 -0.04 6.85 6.71 3m4eA1 GLY 192 H -0.67 0.56 0.13 -0.55 8.43 7.90 3m4eA1 GLY 192 HA2 -2.63 0.04 0.41 -0.51 4.01 1.32 3m4eA1 GLY 192 HA3 -0.85 0.27 0.66 -0.51 4.01 3.59 3m4eA1 ASN 193 H -0.06 0.67 0.26 -0.55 8.53 8.85 3m4eA1 ASN 193 HA 0.04 0.11 0.58 -0.75 4.76 4.73 3m4eA1 ASN 193 HB2 0.38 0.14 0.11 -0.04 2.88 3.48 3m4eA1 ASN 193 HB3 0.28 -0.12 -0.03 -0.04 2.79 2.88 3m4eA1 ASN 193 HD21 0.16 0.15 0.05 -0.04 7.03 7.36 3m4eA1 ASN 193 HD22 0.26 0.10 -0.10 -0.04 7.74 7.96 3m4eA1 GLN 194 H -0.31 0.17 0.01 -0.55 8.47 7.80 3m4eA1 GLN 194 HA -0.10 0.19 0.57 -0.75 4.36 4.27 3m4eA1 GLN 194 HB2 -1.13 -0.00 -0.03 -0.04 2.15 0.94 3m4eA1 GLN 194 HB3 -0.44 0.06 0.05 -0.04 2.02 1.65 3m4eA1 GLN 194 HG2 -0.16 0.08 -0.20 -0.04 2.40 2.09 3m4eA1 GLN 194 HG3 -0.20 0.06 -0.20 -0.04 2.39 2.02 3m4eA1 GLN 194 HE21 0.05 -0.01 -0.03 -0.04 6.97 6.95 3m4eA1 GLN 194 HE22 0.03 0.02 -0.05 -0.04 7.69 7.65 3m4eA1 LEU 195 H -0.22 0.10 -0.48 -0.55 8.37 7.22 3m4eA1 LEU 195 HA -0.40 0.01 0.22 -0.75 4.35 3.42 3m4eA1 LEU 195 HB2 -0.36 0.02 -0.07 -0.04 1.64 1.18 3m4eA1 LEU 195 HB3 -1.39 0.00 -0.13 -0.04 1.64 0.07 3m4eA1 LEU 195 HG -0.31 -0.01 -0.27 -0.04 1.64 1.02 3m4eA1 LEU 195 HD13 -1.37 0.00 -0.23 -0.04 0.93 -0.71 3m4eA1 LEU 195 HD23 -0.89 0.01 -0.16 -0.04 0.89 -0.18 3m4eA1 PHE 196 H -1.02 0.08 -0.33 -0.55 8.34 6.51 3m4eA1 PHE 196 HA -0.22 0.28 0.86 -0.75 4.62 4.79 3m4eA1 PHE 196 HB2 -0.78 0.01 -0.06 -0.04 3.15 2.28 3m4eA1 PHE 196 HB3 -0.09 -0.06 0.10 -0.04 3.06 2.96 3m4eA1 PHE 196 HD2 -0.62 0.04 -0.14 -0.04 7.28 6.51 3m4eA1 PHE 196 HE2 -1.82 -0.02 -0.16 -0.04 7.38 5.34 3m4eA1 PHE 196 HZ -1.21 0.01 -0.15 -0.04 7.32 5.93 3m4eA1 MET 197 H -0.10 0.39 -0.32 -0.55 8.47 7.90 3m4eA1 MET 197 HA 0.01 0.15 0.51 -0.75 4.52 4.43 3m4eA1 MET 197 HB2 0.06 -0.06 -0.02 -0.04 2.15 2.08 3m4eA1 MET 197 HB3 -0.14 0.03 -0.01 -0.04 2.03 1.87 3m4eA1 MET 197 HG2 -0.14 0.03 -0.35 -0.04 2.63 2.13 3m4eA1 MET 197 HG3 -0.12 -0.01 -0.06 -0.04 2.56 2.32 3m4eA1 MET 197 HE3 0.06 0.02 -0.21 -0.04 2.10 1.93 3m4eA1 LYS 198 H -0.16 0.82 0.20 -0.55 8.42 8.72 3m4eA1 LYS 198 HA -0.06 0.04 0.35 -0.75 4.32 3.89 3m4eA1 LYS 198 HB2 -0.07 0.07 -0.70 -0.04 1.87 1.13 3m4eA1 LYS 198 HB3 -0.15 -0.08 -0.05 -0.04 1.79 1.47 3m4eA1 LYS 198 HG2 -0.05 -0.04 -0.08 -0.04 1.46 1.25 3m4eA1 LYS 198 HG3 -0.02 -0.02 -0.14 -0.04 1.46 1.23 3m4eA1 LYS 198 HD2 -0.06 -0.07 -0.20 -0.04 1.69 1.32 3m4eA1 LYS 198 HD3 -0.03 -0.06 -0.09 -0.04 1.68 1.46 3m4eA1 LYS 198 HE2 -0.10 0.09 0.03 -0.04 2.99 2.98 3m4eA1 LYS 198 HE3 -0.05 -0.09 -0.03 -0.04 2.99 2.78 3m4eA1 THR 199 H -0.20 0.22 0.05 -0.55 8.28 7.80 3m4eA1 THR 199 HA -0.11 0.25 0.89 -0.75 4.39 4.67 3m4eA1 THR 199 HB 0.04 -0.12 0.05 -0.04 4.32 4.25 3m4eA1 THR 199 HG23 -0.04 0.03 -0.20 -0.04 1.22 0.97 3m4eA1 ARG 200 H -0.08 0.14 0.12 -0.55 8.46 8.09 3m4eA1 ARG 200 HA 0.06 0.21 0.64 -0.75 4.34 4.51 3m4eA1 ARG 200 HB2 -0.16 -0.04 0.15 -0.04 1.90 1.80 3m4eA1 ARG 200 HB3 -0.08 0.03 0.00 -0.04 1.80 1.72 3m4eA1 ARG 200 HG2 -0.78 0.05 -0.01 -0.04 1.67 0.89 3m4eA1 ARG 200 HG3 -0.49 0.03 -0.06 -0.04 1.67 1.12 3m4eA1 ARG 200 HD2 -0.54 0.00 0.00 -0.04 3.22 2.65 3m4eA1 ARG 200 HD3 -1.13 -0.01 -0.01 -0.04 3.22 2.03 3m4eA1 ASN 201 H 0.15 0.03 0.03 -0.55 8.53 8.20 3m4eA1 ASN 201 HA 0.34 0.22 0.93 -0.75 4.76 5.50 3m4eA1 ASN 201 HB2 0.13 -0.05 0.05 -0.04 2.88 2.98 3m4eA1 ASN 201 HB3 0.19 0.08 0.18 -0.04 2.79 3.20 3m4eA1 ASN 201 HD21 0.03 -0.04 -0.00 -0.04 7.03 6.97 3m4eA1 ASN 201 HD22 0.07 0.11 0.12 -0.04 7.74 8.00 3m4eA1 GLY 202 H 0.42 0.01 -0.31 -0.55 8.43 8.00 3m4eA1 GLY 202 HA2 0.15 0.02 0.32 -0.51 4.01 3.99 3m4eA1 GLY 202 HA3 0.23 0.03 0.17 -0.51 4.01 3.93 3m4eA1 SER 203 H 0.06 0.11 0.07 -0.55 8.46 8.15 3m4eA1 SER 203 HA -0.25 0.19 0.67 -0.75 4.49 4.35 3m4eA1 SER 203 HB2 -0.14 -0.00 0.09 -0.04 3.95 3.85 3m4eA1 SER 203 HB3 -0.08 0.06 0.07 -0.04 3.93 3.95 3m4eA1 MET 204 H 0.16 0.45 -0.14 -0.55 8.47 8.39 3m4eA1 MET 204 HA -0.01 0.11 0.55 -0.75 4.52 4.40 3m4eA1 MET 204 HB2 -0.00 0.07 -0.10 -0.04 2.15 2.07 3m4eA1 MET 204 HB3 -0.00 0.03 0.01 -0.04 2.03 2.03 3m4eA1 MET 204 HG2 0.01 0.04 -0.26 -0.04 2.63 2.38 3m4eA1 MET 204 HG3 0.06 -0.22 -0.90 -0.04 2.56 1.46 3m4eA1 MET 204 HE3 -0.08 0.04 -0.19 -0.04 2.10 1.83 3m4eA1 LYS 205 H 0.00 0.11 0.08 -0.55 8.42 8.06 3m4eA1 LYS 205 HA 0.06 0.08 0.50 -0.75 4.32 4.20 3m4eA1 LYS 205 HB2 0.00 0.04 0.13 -0.04 1.87 2.01 3m4eA1 LYS 205 HB3 -0.01 -0.02 0.03 -0.04 1.79 1.75 3m4eA1 LYS 205 HG2 0.02 -0.13 -0.04 -0.04 1.46 1.27 3m4eA1 LYS 205 HG3 0.03 -0.04 0.11 -0.04 1.46 1.51 3m4eA1 LYS 205 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 3m4eA1 LYS 205 HD3 0.01 0.02 0.02 -0.04 1.68 1.68 3m4eA1 LYS 205 HE2 0.00 0.00 -0.04 -0.04 2.99 2.91 3m4eA1 LYS 205 HE3 0.01 -0.01 -0.08 -0.04 2.99 2.87 3m4eA1 ALA 206 H 0.16 0.53 0.31 -0.55 8.40 8.84 3m4eA1 ALA 206 HA -0.58 0.09 0.30 -0.75 4.34 3.40 3m4eA1 ALA 206 HB3 0.17 0.07 -0.24 -0.04 1.41 1.37 3m4eA1 ALA 207 H -0.01 0.08 -0.24 -0.55 8.40 7.69 3m4eA1 ALA 207 HA 0.17 0.09 0.30 -0.75 4.34 4.15 3m4eA1 ALA 207 HB3 0.05 0.01 0.02 -0.04 1.41 1.45 3m4eA1 ASP 208 H -0.14 0.46 -0.87 -0.55 8.40 7.29 3m4eA1 ASP 208 HA -0.01 0.20 0.85 -0.75 4.63 4.91 3m4eA1 ASP 208 HB2 -0.06 0.10 -0.02 -0.04 2.71 2.69 3m4eA1 ASP 208 HB3 -0.04 -0.02 0.09 -0.04 2.70 2.69 3m4eA1 ASN 209 H -0.52 0.60 -0.19 -0.55 8.53 7.87 3m4eA1 ASN 209 HA -0.29 0.18 0.88 -0.75 4.76 4.77 3m4eA1 ASN 209 HB2 -0.80 0.05 -0.10 -0.04 2.88 1.99 3m4eA1 ASN 209 HB3 -1.18 0.08 0.06 -0.04 2.79 1.70 3m4eA1 ASN 209 HD21 -0.70 0.46 0.12 -0.04 7.03 6.87 3m4eA1 ASN 209 HD22 -1.68 0.03 -0.00 -0.04 7.74 6.05 3m4eA1 PHE 210 H -0.11 0.14 -0.41 -0.55 8.34 7.41 3m4eA1 PHE 210 HA -0.00 0.24 0.77 -0.75 4.62 4.87 3m4eA1 PHE 210 HB2 -0.02 0.01 -0.06 -0.04 3.15 3.03 3m4eA1 PHE 210 HB3 -0.01 0.04 -0.05 -0.04 3.06 3.00 3m4eA1 PHE 210 HD2 0.08 0.09 -0.11 -0.04 7.28 7.29 3m4eA1 PHE 210 HE2 0.09 -0.04 -0.20 -0.04 7.38 7.19 3m4eA1 PHE 210 HZ 0.02 0.04 -0.51 -0.04 7.32 6.83 3m4eA1 LEU 211 H 0.23 0.61 0.11 -0.55 8.37 8.77 3m4eA1 LEU 211 HA 0.05 -0.02 0.22 -0.75 4.35 3.85 3m4eA1 LEU 211 HB2 0.13 0.06 -0.19 -0.04 1.64 1.60 3m4eA1 LEU 211 HB3 0.16 -0.06 -0.12 -0.04 1.64 1.57 3m4eA1 LEU 211 HG 0.03 0.07 -0.23 -0.04 1.64 1.47 3m4eA1 LEU 211 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.85 3m4eA1 LEU 211 HD23 0.12 0.02 -0.09 -0.04 0.89 0.90 3m4eA1 ASP 212 H 0.03 0.09 0.09 -0.55 8.40 8.07 3m4eA1 ASP 212 HA 0.05 0.18 0.48 -0.75 4.63 4.58 3m4eA1 ASP 212 HB2 0.02 0.09 0.12 -0.04 2.71 2.89 3m4eA1 ASP 212 HB3 0.00 -0.04 0.15 -0.04 2.70 2.77 3m4eA1 PRO 213 HA -0.50 0.08 0.28 -0.51 4.44 3.79 3m4eA1 PRO 213 HB2 -0.15 -0.02 -0.01 -0.04 2.28 2.06 3m4eA1 PRO 213 HB3 -0.36 0.09 0.07 -0.04 2.02 1.77 3m4eA1 PRO 213 HG2 -0.02 -0.04 0.06 -0.04 2.03 1.98 3m4eA1 PRO 213 HG3 0.05 0.10 0.07 -0.04 2.03 2.20 3m4eA1 PRO 213 HD2 0.04 0.04 0.23 -0.04 3.68 3.95 3m4eA1 PRO 213 HD3 0.14 0.27 0.19 -0.04 3.65 4.21 3m4eA1 ASN 214 H -0.04 0.08 -0.39 -0.55 8.53 7.63 3m4eA1 ASN 214 HA -0.03 0.11 0.48 -0.75 4.76 4.57 3m4eA1 ASN 214 HB2 -0.01 -0.01 -0.02 -0.04 2.88 2.80 3m4eA1 ASN 214 HB3 -0.01 0.02 0.07 -0.04 2.79 2.83 3m4eA1 ASN 214 HD21 -0.00 0.01 0.00 -0.04 7.03 7.00 3m4eA1 ASN 214 HD22 -0.00 0.01 -0.00 -0.04 7.74 7.70 3m4eA1 LYS 215 H -0.04 0.58 -0.32 -0.55 8.42 8.09 3m4eA1 LYS 215 HA 0.01 0.14 0.78 -0.75 4.32 4.48 3m4eA1 LYS 215 HB2 0.00 0.09 0.08 -0.04 1.87 2.00 3m4eA1 LYS 215 HB3 0.02 -0.07 0.19 -0.04 1.79 1.89 3m4eA1 LYS 215 HG2 0.01 0.03 -0.05 -0.04 1.46 1.41 3m4eA1 LYS 215 HG3 0.00 -0.09 -0.07 -0.04 1.46 1.26 3m4eA1 LYS 215 HD2 0.01 -0.04 0.04 -0.04 1.69 1.66 3m4eA1 LYS 215 HD3 0.01 -0.00 0.04 -0.04 1.68 1.69 3m4eA1 LYS 215 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 3m4eA1 LYS 215 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 3m4eA1 ALA 216 H -0.05 0.37 -0.46 -0.55 8.40 7.71 3m4eA1 ALA 216 HA 0.06 0.16 0.79 -0.75 4.34 4.60 3m4eA1 ALA 216 HB3 -0.06 -0.00 -0.07 -0.04 1.41 1.24 3m4eA1 SER 217 H 0.16 0.12 0.12 -0.55 8.46 8.31 3m4eA1 SER 217 HA 0.12 0.04 0.44 -0.75 4.49 4.35 3m4eA1 SER 217 HB2 0.24 0.07 0.17 -0.04 3.95 4.39 3m4eA1 SER 217 HB3 0.42 0.03 0.14 -0.04 3.93 4.48 3m4eA1 SER 218 H 0.08 0.16 0.24 -0.55 8.46 8.39 3m4eA1 SER 218 HA 0.03 0.14 0.46 -0.75 4.49 4.36 3m4eA1 SER 218 HB2 0.02 -0.01 0.13 -0.04 3.95 4.04 3m4eA1 SER 218 HB3 0.02 0.09 0.18 -0.04 3.93 4.18 3m4eA1 LEU 219 H 0.15 0.02 -0.39 -0.55 8.37 7.61 3m4eA1 LEU 219 HA 0.02 0.25 0.24 -0.75 4.35 4.10 3m4eA1 LEU 219 HB2 0.06 -0.08 -0.06 -0.04 1.64 1.52 3m4eA1 LEU 219 HB3 -0.23 0.09 -0.20 -0.04 1.64 1.26 3m4eA1 LEU 219 HG -0.16 0.05 -0.18 -0.04 1.64 1.31 3m4eA1 LEU 219 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.88 3m4eA1 LEU 219 HD23 -0.49 0.00 -0.11 -0.04 0.89 0.26 3m4eA1 LEU 220 H 0.30 0.34 -0.31 -0.55 8.37 8.15 3m4eA1 LEU 220 HA 0.49 0.13 0.37 -0.75 4.35 4.59 3m4eA1 LEU 220 HB2 0.01 0.17 0.06 -0.04 1.64 1.84 3m4eA1 LEU 220 HB3 0.12 -0.03 -0.03 -0.04 1.64 1.66 3m4eA1 LEU 220 HG 0.58 -0.11 0.01 -0.04 1.64 2.08 3m4eA1 LEU 220 HD13 0.10 -0.01 -0.04 -0.04 0.93 0.94 3m4eA1 LEU 220 HD23 0.70 0.02 -0.04 -0.04 0.89 1.52 3m4eA1 SER 221 H 0.08 0.17 -0.29 -0.55 8.46 7.88 3m4eA1 SER 221 HA 0.16 -0.04 1.03 -0.75 4.49 4.89 3m4eA1 SER 221 HB2 0.05 0.03 0.05 -0.04 3.95 4.03 3m4eA1 SER 221 HB3 -0.03 0.04 0.04 -0.04 3.93 3.94 3m4eA1 SER 222 H 0.04 0.18 0.22 -0.55 8.46 8.36 3m4eA1 SER 222 HA 0.04 0.02 0.48 -0.75 4.49 4.28 3m4eA1 SER 222 HB2 0.01 0.09 0.14 -0.04 3.95 4.15 3m4eA1 SER 222 HB3 0.00 -0.00 0.06 -0.04 3.93 3.95 3m4eA1 GLY 223 H 0.09 0.20 -0.20 -0.55 8.43 7.97 3m4eA1 GLY 223 HA2 0.12 0.21 0.32 -0.51 4.01 4.14 3m4eA1 GLY 223 HA3 0.04 0.27 0.85 -0.51 4.01 4.66 3m4eA1 PHE 224 H -0.31 0.58 0.26 -0.55 8.34 8.31 3m4eA1 PHE 224 HA -0.37 0.08 0.82 -0.75 4.62 4.40 3m4eA1 PHE 224 HB2 -1.23 -0.03 -0.04 -0.04 3.15 1.80 3m4eA1 PHE 224 HB3 -1.53 0.05 0.11 -0.04 3.06 1.64 3m4eA1 PHE 224 HD2 -0.33 -0.02 -0.11 -0.04 7.28 6.78 3m4eA1 PHE 224 HE2 -0.13 -0.03 -0.14 -0.04 7.38 7.04 3m4eA1 PHE 224 HZ -0.10 -0.05 -0.12 -0.04 7.32 7.01 3m4eA1 SER 225 H -0.88 0.13 0.09 -0.55 8.46 7.25 3m4eA1 SER 225 HA -0.48 0.28 1.14 -0.75 4.49 4.68 3m4eA1 SER 225 HB2 -0.41 -0.11 0.15 -0.04 3.95 3.53 3m4eA1 SER 225 HB3 -0.33 0.13 0.05 -0.04 3.93 3.75 3m4eA1 PRO 226 HA -1.06 -0.06 0.40 -0.51 4.44 3.21 3m4eA1 PRO 226 HB2 -0.44 0.15 -0.09 -0.04 2.28 1.85 3m4eA1 PRO 226 HB3 -0.74 -0.07 0.02 -0.04 2.02 1.19 3m4eA1 PRO 226 HG2 -0.40 0.05 -0.06 -0.04 2.03 1.58 3m4eA1 PRO 226 HG3 -0.08 -0.05 -0.08 -0.04 2.03 1.78 3m4eA1 PRO 226 HD2 -0.24 0.31 -0.30 -0.04 3.68 3.41 3m4eA1 PRO 226 HD3 -0.38 0.20 0.11 -0.04 3.65 3.54 3m4eA1 ASP 227 H -1.41 0.07 0.05 -0.55 8.40 6.55 3m4eA1 ASP 227 HA -0.34 0.13 0.61 -0.75 4.63 4.28 3m4eA1 ASP 227 HB2 -0.32 0.11 -0.15 -0.04 2.71 2.30 3m4eA1 ASP 227 HB3 -0.24 -0.06 0.16 -0.04 2.70 2.53 3m4eA1 PHE 228 H -0.55 0.48 0.14 -0.55 8.34 7.86 3m4eA1 PHE 228 HA -0.50 0.29 1.05 -0.75 4.62 4.71 3m4eA1 PHE 228 HB2 -0.79 -0.05 0.04 -0.04 3.15 2.31 3m4eA1 PHE 228 HB3 -2.51 0.07 0.08 -0.04 3.06 0.66 3m4eA1 PHE 228 HD2 -0.49 0.11 -0.08 -0.04 7.28 6.78 3m4eA1 PHE 228 HE2 -0.03 0.02 -0.08 -0.04 7.38 7.25 3m4eA1 PHE 228 HZ 0.15 0.00 -0.14 -0.04 7.32 7.29 3m4eA1 ALA 229 H 0.00 0.68 0.43 -0.55 8.40 8.96 3m4eA1 ALA 229 HA 0.11 0.26 0.98 -0.75 4.34 4.94 3m4eA1 ALA 229 HB3 0.15 -0.02 -0.06 -0.04 1.41 1.44 3m4eA1 THR 230 H 0.18 0.49 0.24 -0.55 8.28 8.65 3m4eA1 THR 230 HA 0.38 0.22 0.98 -0.75 4.39 5.22 3m4eA1 THR 230 HB 0.22 -0.05 0.11 -0.04 4.32 4.56 3m4eA1 THR 230 HG23 0.22 0.01 -0.13 -0.04 1.22 1.28 3m4eA1 VAL 231 H 0.14 0.51 0.16 -0.55 8.24 8.51 3m4eA1 VAL 231 HA 0.09 0.34 1.21 -0.75 4.13 5.02 3m4eA1 VAL 231 HB 0.07 0.05 0.01 -0.04 2.12 2.21 3m4eA1 VAL 231 HG13 0.06 0.00 -0.21 -0.04 0.97 0.78 3m4eA1 VAL 231 HG23 0.04 -0.06 -0.12 -0.04 0.95 0.77 3m4eA1 ILE 232 H 0.14 0.75 0.42 -0.55 8.25 9.01 3m4eA1 ILE 232 HA 0.13 0.27 1.14 -0.75 4.18 4.97 3m4eA1 ILE 232 HB 0.28 -0.07 0.02 -0.04 1.89 2.08 3m4eA1 ILE 232 HG12 0.14 0.05 -0.24 -0.04 1.49 1.40 3m4eA1 ILE 232 HG13 0.13 -0.06 -0.48 -0.04 1.21 0.76 3m4eA1 ILE 232 HG23 0.31 0.02 -0.25 -0.04 0.93 0.96 3m4eA1 ILE 232 HD13 0.11 -0.01 -0.22 -0.04 0.88 0.72 3m4eA1 THR 233 H 0.06 0.64 0.35 -0.55 8.28 8.79 3m4eA1 THR 233 HA 0.02 0.31 1.04 -0.75 4.39 5.01 3m4eA1 THR 233 HB -0.05 -0.00 0.00 -0.04 4.32 4.23 3m4eA1 THR 233 HG23 0.07 -0.01 -0.12 -0.04 1.22 1.13 3m4eA1 MET 234 H -0.30 0.57 0.17 -0.55 8.47 8.36 3m4eA1 MET 234 HA -0.41 0.10 0.78 -0.75 4.52 4.24 3m4eA1 MET 234 HB2 -1.91 0.02 -0.28 -0.04 2.15 -0.06 3m4eA1 MET 234 HB3 -1.66 -0.03 -0.09 -0.04 2.03 0.20 3m4eA1 MET 234 HG2 -1.86 -0.04 -0.15 -0.04 2.63 0.54 3m4eA1 MET 234 HG3 -0.66 0.20 -0.34 -0.04 2.56 1.72 3m4eA1 MET 234 HE3 -0.15 -0.02 -0.03 -0.04 2.10 1.86 3m4eA1 ASP 235 H -0.23 0.17 0.10 -0.55 8.40 7.89 3m4eA1 ASP 235 HA -0.14 0.14 0.60 -0.75 4.63 4.48 3m4eA1 ASP 235 HB2 -0.10 0.11 0.12 -0.04 2.71 2.80 3m4eA1 ASP 235 HB3 -0.12 0.01 0.17 -0.04 2.70 2.71 3m4eA1 ARG 236 H -0.09 0.25 0.26 -0.55 8.46 8.33 3m4eA1 ARG 236 HA -0.08 0.13 0.43 -0.75 4.34 4.06 3m4eA1 ARG 236 HB2 -0.04 0.00 0.08 -0.04 1.90 1.90 3m4eA1 ARG 236 HB3 -0.02 0.04 0.05 -0.04 1.80 1.83 3m4eA1 ARG 236 HG2 -0.01 -0.00 0.01 -0.04 1.67 1.63 3m4eA1 ARG 236 HG3 -0.04 -0.01 0.05 -0.04 1.67 1.63 3m4eA1 ARG 236 HD2 -0.01 0.03 -0.04 -0.04 3.22 3.17 3m4eA1 ARG 236 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.16 3m4eA1 LYS 237 H -0.06 -0.01 -0.23 -0.55 8.42 7.56 3m4eA1 LYS 237 HA -0.03 0.19 0.58 -0.75 4.32 4.31 3m4eA1 LYS 237 HB2 -0.04 -0.05 -0.01 -0.04 1.87 1.73 3m4eA1 LYS 237 HB3 -0.03 0.01 0.03 -0.04 1.79 1.77 3m4eA1 LYS 237 HG2 -0.03 -0.04 -0.08 -0.04 1.46 1.27 3m4eA1 LYS 237 HG3 -0.03 0.01 0.00 -0.04 1.46 1.40 3m4eA1 LYS 237 HD2 -0.02 0.01 -0.02 -0.04 1.69 1.62 3m4eA1 LYS 237 HD3 -0.02 -0.01 -0.00 -0.04 1.68 1.61 3m4eA1 LYS 237 HE2 -0.02 0.02 0.05 -0.04 2.99 3.00 3m4eA1 LYS 237 HE3 -0.01 0.05 -0.05 -0.04 2.99 2.93 3m4eA1 ALA 238 H -0.08 0.14 -0.45 -0.55 8.40 7.46 3m4eA1 ALA 238 HA -0.04 -0.06 0.32 -0.75 4.34 3.81 3m4eA1 ALA 238 HB3 -0.09 -0.00 0.02 -0.04 1.41 1.29 3m4eA1 SER 239 H -0.02 0.05 0.19 -0.55 8.46 8.14 3m4eA1 SER 239 HA -0.00 0.17 0.46 -0.75 4.49 4.36 3m4eA1 SER 239 HB2 -0.00 0.03 0.15 -0.04 3.95 4.09 3m4eA1 SER 239 HB3 0.00 -0.05 0.13 -0.04 3.93 3.96 3m4eA1 LYS 240 H 0.01 0.06 -0.12 -0.55 8.42 7.81 3m4eA1 LYS 240 HA 0.04 0.15 0.88 -0.75 4.32 4.64 3m4eA1 LYS 240 HB2 0.03 0.00 0.05 -0.04 1.87 1.91 3m4eA1 LYS 240 HB3 0.04 -0.00 0.22 -0.04 1.79 2.00 3m4eA1 LYS 240 HG2 0.07 -0.05 -0.01 -0.04 1.46 1.43 3m4eA1 LYS 240 HG3 0.04 0.01 0.05 -0.04 1.46 1.53 3m4eA1 LYS 240 HD2 0.03 -0.00 0.03 -0.04 1.69 1.71 3m4eA1 LYS 240 HD3 0.05 0.02 0.06 -0.04 1.68 1.77 3m4eA1 LYS 240 HE2 0.05 0.01 -0.02 -0.04 2.99 2.99 3m4eA1 LYS 240 HE3 0.04 -0.01 -0.00 -0.04 2.99 2.97 3m4eA1 GLN 241 H 0.07 0.22 0.03 -0.55 8.47 8.24 3m4eA1 GLN 241 HA 0.15 0.22 0.63 -0.75 4.36 4.61 3m4eA1 GLN 241 HB2 0.10 -0.02 0.08 -0.04 2.15 2.27 3m4eA1 GLN 241 HB3 0.22 -0.16 0.13 -0.04 2.02 2.16 3m4eA1 GLN 241 HG2 0.04 0.12 -0.27 -0.04 2.40 2.25 3m4eA1 GLN 241 HG3 0.05 0.00 -0.06 -0.04 2.39 2.35 3m4eA1 GLN 241 HE21 -0.10 0.07 -0.11 -0.04 6.97 6.79 3m4eA1 GLN 241 HE22 -0.03 0.57 -0.28 -0.04 7.69 7.92 3m4eA1 GLN 242 H 0.16 0.22 -0.45 -0.55 8.47 7.85 3m4eA1 GLN 242 HA 0.15 0.31 1.05 -0.75 4.36 5.12 3m4eA1 GLN 242 HB2 0.08 -0.04 0.03 -0.04 2.15 2.18 3m4eA1 GLN 242 HB3 0.06 0.03 -0.01 -0.04 2.02 2.05 3m4eA1 GLN 242 HG2 0.03 0.02 -0.05 -0.04 2.40 2.36 3m4eA1 GLN 242 HG3 0.04 0.02 -0.01 -0.04 2.39 2.40 3m4eA1 GLN 242 HE21 0.05 0.03 -0.06 -0.04 6.97 6.94 3m4eA1 GLN 242 HE22 0.03 0.01 -0.07 -0.04 7.69 7.62 3m4eA1 THR 243 H 0.10 0.66 0.34 -0.55 8.28 8.84 3m4eA1 THR 243 HA 0.16 0.14 0.97 -0.75 4.39 4.91 3m4eA1 THR 243 HB 0.31 -0.06 0.00 -0.04 4.32 4.53 3m4eA1 THR 243 HG23 0.22 0.03 -0.12 -0.04 1.22 1.30 3m4eA1 ASN 244 H 0.09 0.15 0.22 -0.55 8.53 8.44 3m4eA1 ASN 244 HA 0.06 0.30 1.01 -0.75 4.76 5.37 3m4eA1 ASN 244 HB2 0.06 -0.04 0.13 -0.04 2.88 2.99 3m4eA1 ASN 244 HB3 0.05 0.02 0.08 -0.04 2.79 2.89 3m4eA1 ASN 244 HD21 0.03 0.00 -0.04 -0.04 7.03 6.98 3m4eA1 ASN 244 HD22 0.04 -0.01 0.01 -0.04 7.74 7.73 3m4eA1 ILE 245 H 0.09 0.46 0.31 -0.55 8.25 8.56 3m4eA1 ILE 245 HA 0.09 0.24 0.70 -0.75 4.18 4.46 3m4eA1 ILE 245 HB 0.09 0.05 -0.32 -0.04 1.89 1.67 3m4eA1 ILE 245 HG12 0.10 0.05 -0.25 -0.04 1.49 1.35 3m4eA1 ILE 245 HG13 0.09 0.06 -0.26 -0.04 1.21 1.05 3m4eA1 ILE 245 HG23 0.08 -0.01 -0.18 -0.04 0.93 0.78 3m4eA1 ILE 245 HD13 0.07 -0.02 -0.21 -0.04 0.88 0.68 3m4eA1 ASP 246 H 0.09 0.64 0.34 -0.55 8.40 8.93 3m4eA1 ASP 246 HA 0.13 0.25 1.08 -0.75 4.63 5.33 3m4eA1 ASP 246 HB2 0.08 0.02 0.09 -0.04 2.71 2.85 3m4eA1 ASP 246 HB3 0.08 -0.01 -0.06 -0.04 2.70 2.67 3m4eA1 VAL 247 H 0.20 0.64 0.37 -0.55 8.24 8.90 3m4eA1 VAL 247 HA 0.19 0.37 1.12 -0.75 4.13 5.06 3m4eA1 VAL 247 HB 0.33 -0.02 0.09 -0.04 2.12 2.49 3m4eA1 VAL 247 HG13 0.33 -0.00 -0.20 -0.04 0.97 1.06 3m4eA1 VAL 247 HG23 0.10 -0.01 -0.20 -0.04 0.95 0.79 3m4eA1 ILE 248 H 0.21 0.65 0.32 -0.55 8.25 8.88 3m4eA1 ILE 248 HA 0.17 0.34 1.22 -0.75 4.18 5.16 3m4eA1 ILE 248 HB 0.13 -0.06 0.04 -0.04 1.89 1.97 3m4eA1 ILE 248 HG12 0.08 -0.00 -0.17 -0.04 1.49 1.35 3m4eA1 ILE 248 HG13 0.09 -0.02 -0.25 -0.04 1.21 0.99 3m4eA1 ILE 248 HG23 0.11 -0.00 -0.33 -0.04 0.93 0.67 3m4eA1 ILE 248 HD13 0.10 -0.02 -0.31 -0.04 0.88 0.61 3m4eA1 TYR 249 H 0.28 0.73 0.38 -0.55 8.29 9.13 3m4eA1 TYR 249 HA 0.15 0.28 1.06 -0.75 4.56 5.30 3m4eA1 TYR 249 HB2 0.08 -0.04 0.15 -0.04 3.06 3.21 3m4eA1 TYR 249 HB3 0.11 0.04 0.02 -0.04 2.98 3.10 3m4eA1 TYR 249 HD2 0.10 -0.07 -0.34 -0.04 7.15 6.80 3m4eA1 TYR 249 HE2 0.05 0.09 -0.03 -0.04 6.85 6.91 3m4eA1 GLU 250 H 0.17 0.64 0.41 -0.55 8.60 9.27 3m4eA1 GLU 250 HA 0.12 0.41 1.11 -0.75 4.29 5.18 3m4eA1 GLU 250 HB2 0.11 -0.06 -0.43 -0.04 2.09 1.67 3m4eA1 GLU 250 HB3 0.09 -0.08 -0.12 -0.04 1.99 1.84 3m4eA1 GLU 250 HG2 0.05 0.01 -0.20 -0.04 2.34 2.15 3m4eA1 GLU 250 HG3 0.06 0.05 -0.20 -0.04 2.34 2.21 3m4eA1 ARG 251 H 0.06 0.54 0.37 -0.55 8.46 8.88 3m4eA1 ARG 251 HA -0.05 0.24 1.09 -0.75 4.34 4.87 3m4eA1 ARG 251 HB2 0.11 0.06 0.03 -0.04 1.90 2.05 3m4eA1 ARG 251 HB3 0.04 -0.07 0.16 -0.04 1.80 1.88 3m4eA1 ARG 251 HG2 -0.09 -0.14 -0.33 -0.04 1.67 1.08 3m4eA1 ARG 251 HG3 -0.28 0.03 0.11 -0.04 1.67 1.48 3m4eA1 ARG 251 HD2 0.00 0.10 -0.02 -0.04 3.22 3.26 3m4eA1 ARG 251 HD3 0.11 0.24 0.05 -0.04 3.22 3.58 3m4eA1 VAL 252 H -0.17 0.78 0.38 -0.55 8.24 8.68 3m4eA1 VAL 252 HA -0.04 0.26 1.07 -0.75 4.13 4.67 3m4eA1 VAL 252 HB -0.11 -0.08 0.14 -0.04 2.12 2.03 3m4eA1 VAL 252 HG13 -0.11 0.01 -0.05 -0.04 0.97 0.78 3m4eA1 VAL 252 HG23 -0.03 0.00 -0.17 -0.04 0.95 0.71 3m4eA1 ARG 253 H -0.01 0.60 0.24 -0.55 8.46 8.73 3m4eA1 ARG 253 HA -0.30 0.24 1.29 -0.75 4.34 4.81 3m4eA1 ARG 253 HB2 0.24 -0.10 0.05 -0.04 1.90 2.05 3m4eA1 ARG 253 HB3 0.13 0.06 0.04 -0.04 1.80 1.99 3m4eA1 ARG 253 HG2 -0.06 0.04 -0.45 -0.04 1.67 1.15 3m4eA1 ARG 253 HG3 -0.05 -0.08 -0.46 -0.04 1.67 1.04 3m4eA1 ARG 253 HD2 -0.10 -0.03 -0.12 -0.04 3.22 2.93 3m4eA1 ARG 253 HD3 -0.05 0.18 -0.12 -0.04 3.22 3.19 3m4eA1 ASP 254 H -0.89 0.59 0.43 -0.55 8.40 7.98 3m4eA1 ASP 254 HA -0.30 0.07 0.90 -0.75 4.63 4.55 3m4eA1 ASP 254 HB2 -1.83 0.05 0.09 -0.04 2.71 0.98 3m4eA1 ASP 254 HB3 -0.06 -0.01 0.00 -0.04 2.70 2.60 3m4eA1 ASP 255 H -0.01 0.49 0.31 -0.55 8.40 8.64 3m4eA1 ASP 255 HA 0.31 0.29 0.98 -0.75 4.63 5.47 3m4eA1 ASP 255 HB2 -0.46 0.02 -0.01 -0.04 2.71 2.22 3m4eA1 ASP 255 HB3 -0.07 -0.08 0.28 -0.04 2.70 2.79 3m4eA1 TYR 256 H 0.55 0.79 0.32 -0.55 8.29 9.39 3m4eA1 TYR 256 HA 0.29 0.33 1.15 -0.75 4.56 5.57 3m4eA1 TYR 256 HB2 0.49 -0.05 -0.04 -0.04 3.06 3.41 3m4eA1 TYR 256 HB3 0.28 0.01 0.15 -0.04 2.98 3.38 3m4eA1 TYR 256 HD2 0.26 -0.02 -0.19 -0.04 7.15 7.16 3m4eA1 TYR 256 HE2 0.12 0.06 -0.30 -0.04 6.85 6.69 3m4eA1 GLN 257 H -0.04 0.80 0.47 -0.55 8.47 9.15 3m4eA1 GLN 257 HA 0.22 0.21 1.25 -0.75 4.36 5.29 3m4eA1 GLN 257 HB2 0.11 -0.01 0.06 -0.04 2.15 2.27 3m4eA1 GLN 257 HB3 0.15 0.03 0.03 -0.04 2.02 2.19 3m4eA1 GLN 257 HG2 0.25 -0.09 -0.32 -0.04 2.40 2.20 3m4eA1 GLN 257 HG3 0.15 0.10 -0.07 -0.04 2.39 2.52 3m4eA1 GLN 257 HE21 0.09 -0.00 -0.06 -0.04 6.97 6.95 3m4eA1 GLN 257 HE22 0.09 0.02 -0.06 -0.04 7.69 7.69 3m4eA1 LEU 258 H 0.19 0.60 0.36 -0.55 8.37 8.97 3m4eA1 LEU 258 HA 0.05 0.38 1.12 -0.75 4.35 5.15 3m4eA1 LEU 258 HB2 -0.33 -0.02 0.07 -0.04 1.64 1.32 3m4eA1 LEU 258 HB3 -0.22 0.00 -0.08 -0.04 1.64 1.30 3m4eA1 LEU 258 HG 0.09 -0.07 -0.32 -0.04 1.64 1.30 3m4eA1 LEU 258 HD13 -0.72 -0.01 -0.18 -0.04 0.93 -0.02 3m4eA1 LEU 258 HD23 -0.02 0.01 -0.20 -0.04 0.89 0.64 3m4eA1 HIS 259 H 0.17 0.59 0.37 -0.55 8.41 8.98 3m4eA1 HIS 259 HA 0.37 0.46 1.18 -0.75 4.63 5.88 3m4eA1 HIS 259 HB2 0.13 0.05 0.12 -0.04 3.26 3.52 3m4eA1 HIS 259 HB3 0.13 -0.10 -0.05 -0.04 3.20 3.14 3m4eA1 HIS 259 HD2 0.09 0.03 -0.01 -0.04 6.97 7.03 3m4eA1 HIS 259 HE1 -0.02 -0.02 -0.07 -0.04 7.75 7.60 3m4eA1 TRP 260 H 0.30 0.44 0.32 -0.55 7.97 8.47 3m4eA1 TRP 260 HA -0.75 0.13 0.69 -0.75 4.62 3.94 3m4eA1 TRP 260 HB2 -1.03 0.03 0.10 -0.04 3.23 2.29 3m4eA1 TRP 260 HB3 -0.30 -0.04 0.16 -0.04 3.23 3.01 3m4eA1 TRP 260 HD1 -0.21 0.02 -0.24 -0.04 7.22 6.75 3m4eA1 TRP 260 HE1 -0.20 0.24 -0.10 -0.04 10.20 10.09 3m4eA1 TRP 260 HE3 -3.33 0.01 -0.21 -0.04 7.59 4.02 3m4eA1 TRP 260 HZ2 -0.21 0.11 -0.27 -0.04 7.44 7.02 3m4eA1 TRP 260 HZ3 -0.95 0.01 -0.27 -0.04 7.13 5.87 3m4eA1 TRP 260 HH2 -0.22 0.10 -0.22 -0.04 7.19 6.81 3m4eA1 THR 261 H -0.98 0.66 0.39 -0.55 8.28 7.80 3m4eA1 THR 261 HA -0.15 0.12 0.54 -0.75 4.39 4.14 3m4eA1 THR 261 HB -0.28 -0.00 0.07 -0.04 4.32 4.07 3m4eA1 THR 261 HG23 -0.36 0.07 0.03 -0.04 1.22 0.91 3m4eA1 SER 262 H -1.42 0.01 0.07 -0.55 8.46 6.57 3m4eA1 SER 262 HA 0.11 0.05 0.25 -0.75 4.49 4.15 3m4eA1 SER 262 HB2 -0.02 -0.04 0.08 -0.04 3.95 3.93 3m4eA1 SER 262 HB3 -0.05 0.26 0.47 -0.04 3.93 4.57 3m4eA1 THR 263 H -0.61 0.03 0.15 -0.55 8.28 7.30 3m4eA1 THR 263 HA -0.12 0.25 0.93 -0.75 4.39 4.69 3m4eA1 THR 263 HB -0.17 0.02 0.07 -0.04 4.32 4.20 3m4eA1 THR 263 HG23 -0.12 0.00 -0.09 -0.04 1.22 0.97 3m4eA1 ASN 264 H -1.20 -0.09 0.25 -0.55 8.53 6.94 3m4eA1 ASN 264 HA -1.05 0.17 0.58 -0.75 4.76 3.71 3m4eA1 ASN 264 HB2 -0.08 0.11 0.19 -0.04 2.88 3.06 3m4eA1 ASN 264 HB3 -0.25 0.06 -0.17 -0.04 2.79 2.38 3m4eA1 ASN 264 HD21 -0.53 0.34 -0.08 -0.04 7.03 6.72 3m4eA1 ASN 264 HD22 -0.26 0.38 -0.16 -0.04 7.74 7.66 3m4eA1 TRP 265 H 0.03 0.70 0.38 -0.55 7.97 8.54 3m4eA1 TRP 265 HA -0.18 0.10 0.80 -0.75 4.62 4.59 3m4eA1 TRP 265 HB2 0.03 0.13 0.25 -0.04 3.23 3.60 3m4eA1 TRP 265 HB3 -0.02 -0.03 -0.02 -0.04 3.23 3.12 3m4eA1 TRP 265 HD1 0.21 -0.23 -0.51 -0.04 7.22 6.65 3m4eA1 TRP 265 HE1 0.11 0.33 -0.07 -0.04 10.20 10.53 3m4eA1 TRP 265 HE3 0.02 0.05 -0.29 -0.04 7.59 7.33 3m4eA1 TRP 265 HZ2 -0.09 0.26 -0.08 -0.04 7.44 7.49 3m4eA1 TRP 265 HZ3 0.10 0.09 -0.37 -0.04 7.13 6.91 3m4eA1 TRP 265 HH2 0.01 0.10 0.06 -0.04 7.19 7.32 3m4eA1 LYS 266 H 0.04 0.41 0.33 -0.55 8.42 8.65 3m4eA1 LYS 266 HA -0.08 0.31 0.99 -0.75 4.32 4.78 3m4eA1 LYS 266 HB2 -0.34 -0.00 -0.13 -0.04 1.87 1.36 3m4eA1 LYS 266 HB3 -0.56 -0.05 0.09 -0.04 1.79 1.23 3m4eA1 LYS 266 HG2 -0.09 0.03 -0.27 -0.04 1.46 1.09 3m4eA1 LYS 266 HG3 -0.28 -0.12 -0.59 -0.04 1.46 0.43 3m4eA1 LYS 266 HD2 -0.12 0.02 -0.09 -0.04 1.69 1.46 3m4eA1 LYS 266 HD3 0.20 -0.06 -0.10 -0.04 1.68 1.68 3m4eA1 LYS 266 HE2 0.04 -0.05 -0.10 -0.04 2.99 2.83 3m4eA1 LYS 266 HE3 -0.22 0.04 -0.26 -0.04 2.99 2.51 3m4eA1 GLY 267 H -0.09 0.71 0.33 -0.55 8.43 8.83 3m4eA1 GLY 267 HA2 -0.15 0.33 1.15 -0.51 4.01 4.83 3m4eA1 GLY 267 HA3 -0.15 0.13 0.39 -0.51 4.01 3.86 3m4eA1 THR 268 H -0.27 0.54 0.43 -0.55 8.28 8.44 3m4eA1 THR 268 HA 0.32 0.07 0.91 -0.75 4.39 4.94 3m4eA1 THR 268 HB 0.27 0.06 -0.09 -0.04 4.32 4.51 3m4eA1 THR 268 HG23 0.09 0.04 0.08 -0.04 1.22 1.40 3m4eA1 ASN 269 H 0.24 0.24 0.22 -0.55 8.53 8.68 3m4eA1 ASN 269 HA 0.28 0.37 1.32 -0.75 4.76 5.97 3m4eA1 ASN 269 HB2 0.48 -0.06 -0.06 -0.04 2.88 3.20 3m4eA1 ASN 269 HB3 0.28 0.12 0.15 -0.04 2.79 3.30 3m4eA1 ASN 269 HD21 0.24 -0.08 -0.19 -0.04 7.03 6.97 3m4eA1 ASN 269 HD22 0.22 0.14 -0.08 -0.04 7.74 7.98 3m4eA1 THR 270 H 0.13 0.75 0.39 -0.55 8.28 9.00 3m4eA1 THR 270 HA 0.00 0.15 0.92 -0.75 4.39 4.70 3m4eA1 THR 270 HB -0.11 -0.09 0.27 -0.04 4.32 4.35 3m4eA1 THR 270 HG23 -0.14 0.04 -0.06 -0.04 1.22 1.02 3m4eA1 LYS 271 H -0.03 0.20 0.17 -0.55 8.42 8.20 3m4eA1 LYS 271 HA -0.09 -0.03 0.50 -0.75 4.32 3.95 3m4eA1 LYS 271 HB2 -0.04 0.03 0.10 -0.04 1.87 1.92 3m4eA1 LYS 271 HB3 -0.05 0.02 0.00 -0.04 1.79 1.72 3m4eA1 LYS 271 HG2 0.03 -0.03 0.02 -0.04 1.46 1.44 3m4eA1 LYS 271 HG3 0.03 0.07 0.06 -0.04 1.46 1.59 3m4eA1 LYS 271 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 3m4eA1 LYS 271 HD3 0.02 -0.00 -0.00 -0.04 1.68 1.65 3m4eA1 LYS 271 HE2 0.09 -0.07 -0.05 -0.04 2.99 2.92 3m4eA1 LYS 271 HE3 0.06 0.11 -0.02 -0.04 2.99 3.10 3m4eA1 ASP 272 H -0.17 0.06 0.11 -0.55 8.40 7.85 3m4eA1 ASP 272 HA -0.16 0.03 0.27 -0.75 4.63 4.02 3m4eA1 ASP 272 HB2 -0.10 0.11 -0.11 -0.04 2.71 2.56 3m4eA1 ASP 272 HB3 -0.09 0.02 0.09 -0.04 2.70 2.69 3m4eA1 LYS 273 H -0.32 0.11 -0.01 -0.55 8.42 7.64 3m4eA1 LYS 273 HA -0.49 0.05 0.37 -0.75 4.32 3.49 3m4eA1 LYS 273 HB2 -0.67 -0.01 0.04 -0.04 1.87 1.19 3m4eA1 LYS 273 HB3 -1.30 0.02 -0.01 -0.04 1.79 0.45 3m4eA1 LYS 273 HG2 -1.67 -0.06 -0.06 -0.04 1.46 -0.37 3m4eA1 LYS 273 HG3 -2.65 -0.00 -0.17 -0.04 1.46 -1.40 3m4eA1 LYS 273 HD2 -0.58 0.05 0.08 -0.04 1.69 1.19 3m4eA1 LYS 273 HD3 -0.47 -0.02 -0.01 -0.04 1.68 1.15 3m4eA1 LYS 273 HE2 -0.43 -0.01 -0.03 -0.04 2.99 2.48 3m4eA1 LYS 273 HE3 -0.25 -0.01 -0.00 -0.04 2.99 2.69 3m4eA1 TRP 274 H -0.09 0.38 0.12 -0.55 7.97 7.83 3m4eA1 TRP 274 HA -0.08 0.23 0.92 -0.75 4.62 4.93 3m4eA1 TRP 274 HB2 -0.13 -0.04 0.00 -0.04 3.23 3.02 3m4eA1 TRP 274 HB3 -0.09 -0.00 0.03 -0.04 3.23 3.13 3m4eA1 TRP 274 HD1 -0.07 0.02 -0.02 -0.04 7.22 7.11 3m4eA1 TRP 274 HE1 -0.09 -0.01 -0.06 -0.04 10.20 9.99 3m4eA1 TRP 274 HE3 -0.22 -0.01 -0.12 -0.04 7.59 7.21 3m4eA1 TRP 274 HZ2 -0.33 -0.01 -0.08 -0.04 7.44 6.98 3m4eA1 TRP 274 HZ3 -0.31 0.11 -0.04 -0.04 7.13 6.84 3m4eA1 TRP 274 HH2 -1.14 -0.06 -0.10 -0.04 7.19 5.85 3m4eA1 THR 275 H 0.16 0.24 0.12 -0.55 8.28 8.25 3m4eA1 THR 275 HA 0.04 0.26 0.94 -0.75 4.39 4.87 3m4eA1 THR 275 HB 0.03 -0.03 0.07 -0.04 4.32 4.35 3m4eA1 THR 275 HG23 0.02 -0.02 -0.24 -0.04 1.22 0.95 3m4eA1 ASP 276 H 0.03 0.79 0.32 -0.55 8.40 8.99 3m4eA1 ASP 276 HA 0.03 0.12 0.94 -0.75 4.63 4.96 3m4eA1 ASP 276 HB2 0.04 -0.01 0.21 -0.04 2.71 2.91 3m4eA1 ASP 276 HB3 0.01 0.01 0.05 -0.04 2.70 2.74 3m4eA1 ARG 277 H 0.03 0.22 0.13 -0.55 8.46 8.29 3m4eA1 ARG 277 HA 0.07 0.27 1.06 -0.75 4.34 4.99 3m4eA1 ARG 277 HB2 0.04 -0.00 -0.13 -0.04 1.90 1.77 3m4eA1 ARG 277 HB3 0.03 -0.01 0.09 -0.04 1.80 1.88 3m4eA1 ARG 277 HG2 0.04 -0.06 -0.29 -0.04 1.67 1.32 3m4eA1 ARG 277 HG3 0.07 0.06 -0.20 -0.04 1.67 1.56 3m4eA1 ARG 277 HD2 0.04 0.01 -0.15 -0.04 3.22 3.09 3m4eA1 ARG 277 HD3 0.03 0.00 -0.10 -0.04 3.22 3.12 3m4eA1 SER 278 H 0.10 0.90 0.33 -0.55 8.46 9.25 3m4eA1 SER 278 HA 0.02 0.09 0.89 -0.75 4.49 4.73 3m4eA1 SER 278 HB2 0.02 -0.02 -0.04 -0.04 3.95 3.87 3m4eA1 SER 278 HB3 0.08 0.03 0.20 -0.04 3.93 4.20 3m4eA1 SER 279 H 0.01 0.18 0.16 -0.55 8.46 8.28 3m4eA1 SER 279 HA 0.07 0.34 1.09 -0.75 4.49 5.24 3m4eA1 SER 279 HB2 0.05 -0.01 -0.12 -0.04 3.95 3.83 3m4eA1 SER 279 HB3 0.02 -0.02 0.01 -0.04 3.93 3.90 3m4eA1 GLU 280 H 0.05 0.40 0.27 -0.55 8.60 8.78 3m4eA1 GLU 280 HA -0.07 0.06 0.59 -0.75 4.29 4.11 3m4eA1 GLU 280 HB2 -0.08 0.07 -0.21 -0.04 2.09 1.82 3m4eA1 GLU 280 HB3 -0.05 -0.01 -0.02 -0.04 1.99 1.86 3m4eA1 GLU 280 HG2 -0.51 0.11 -0.17 -0.04 2.34 1.73 3m4eA1 GLU 280 HG3 -0.19 -0.02 0.12 -0.04 2.34 2.20 3m4eA1 ARG 281 H -0.13 0.15 0.17 -0.55 8.46 8.10 3m4eA1 ARG 281 HA 0.02 0.22 1.06 -0.75 4.34 4.89 3m4eA1 ARG 281 HB2 -0.01 -0.03 0.03 -0.04 1.90 1.84 3m4eA1 ARG 281 HB3 -0.06 -0.02 0.11 -0.04 1.80 1.79 3m4eA1 ARG 281 HG2 -0.02 -0.03 -0.30 -0.04 1.67 1.27 3m4eA1 ARG 281 HG3 0.03 0.08 0.07 -0.04 1.67 1.81 3m4eA1 ARG 281 HD2 -0.00 -0.02 -0.05 -0.04 3.22 3.11 3m4eA1 ARG 281 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.15 3m4eA1 TYR 282 H 0.15 0.70 0.45 -0.55 8.29 9.04 3m4eA1 TYR 282 HA -0.03 0.26 1.05 -0.75 4.56 5.08 3m4eA1 TYR 282 HB2 -0.03 0.02 0.02 -0.04 3.06 3.03 3m4eA1 TYR 282 HB3 -0.07 -0.03 -0.06 -0.04 2.98 2.78 3m4eA1 TYR 282 HD2 -0.02 0.04 -0.24 -0.04 7.15 6.89 3m4eA1 TYR 282 HE2 -0.01 -0.01 -0.18 -0.04 6.85 6.61 3m4eA1 LYS 283 H 0.06 0.73 0.37 -0.55 8.42 9.03 3m4eA1 LYS 283 HA 0.02 0.22 1.04 -0.75 4.32 4.85 3m4eA1 LYS 283 HB2 -0.01 -0.03 0.09 -0.04 1.87 1.88 3m4eA1 LYS 283 HB3 -0.01 -0.01 -0.07 -0.04 1.79 1.66 3m4eA1 LYS 283 HG2 -0.01 -0.02 -0.09 -0.04 1.46 1.31 3m4eA1 LYS 283 HG3 0.01 0.01 -0.06 -0.04 1.46 1.38 3m4eA1 LYS 283 HD2 0.01 0.19 -0.70 -0.04 1.69 1.15 3m4eA1 LYS 283 HD3 -0.02 0.00 -0.31 -0.04 1.68 1.32 3m4eA1 LYS 283 HE2 0.01 -0.01 -0.10 -0.04 2.99 2.85 3m4eA1 LYS 283 HE3 -0.01 -0.01 -0.15 -0.04 2.99 2.78 3m4eA1 ILE 284 H -0.02 0.89 0.35 -0.55 8.25 8.92 3m4eA1 ILE 284 HA -0.19 0.19 0.87 -0.75 4.18 4.30 3m4eA1 ILE 284 HB -0.11 0.00 0.14 -0.04 1.89 1.88 3m4eA1 ILE 284 HG12 -0.33 -0.00 -0.19 -0.04 1.49 0.92 3m4eA1 ILE 284 HG13 -0.11 -0.04 -0.33 -0.04 1.21 0.69 3m4eA1 ILE 284 HG23 -1.07 -0.02 -0.31 -0.04 0.93 -0.51 3m4eA1 ILE 284 HD13 -0.05 0.01 -0.26 -0.04 0.88 0.54 3m4eA1 ASP 285 H -0.20 0.64 0.21 -0.55 8.40 8.51 3m4eA1 ASP 285 HA -0.06 0.25 1.08 -0.75 4.63 5.16 3m4eA1 ASP 285 HB2 -0.08 0.06 -0.02 -0.04 2.71 2.63 3m4eA1 ASP 285 HB3 -0.17 -0.02 0.21 -0.04 2.70 2.68 3m4eA1 TRP 286 H 0.16 0.66 0.16 -0.55 7.97 8.40 3m4eA1 TRP 286 HA -0.05 0.06 0.39 -0.75 4.62 4.26 3m4eA1 TRP 286 HB2 0.02 0.06 0.03 -0.04 3.23 3.31 3m4eA1 TRP 286 HB3 0.06 0.02 0.01 -0.04 3.23 3.28 3m4eA1 TRP 286 HD1 0.05 0.07 -0.47 -0.04 7.22 6.82 3m4eA1 TRP 286 HE1 0.06 -0.02 -0.23 -0.04 10.20 9.97 3m4eA1 TRP 286 HE3 0.26 0.01 -0.13 -0.04 7.59 7.68 3m4eA1 TRP 286 HZ2 0.04 0.01 -0.26 -0.04 7.44 7.20 3m4eA1 TRP 286 HZ3 0.11 -0.01 -0.58 -0.04 7.13 6.61 3m4eA1 TRP 286 HH2 0.01 0.09 -0.34 -0.04 7.19 6.91 3m4eA1 GLU 287 H 0.05 0.03 -0.22 -0.55 8.60 7.91 3m4eA1 GLU 287 HA 0.03 0.22 0.73 -0.75 4.29 4.51 3m4eA1 GLU 287 HB2 0.02 -0.09 0.11 -0.04 2.09 2.09 3m4eA1 GLU 287 HB3 0.01 0.05 -0.01 -0.04 1.99 1.99 3m4eA1 GLU 287 HG2 0.04 0.06 0.01 -0.04 2.34 2.41 3m4eA1 GLU 287 HG3 0.09 -0.02 -0.08 -0.04 2.34 2.29 3m4eA1 LYS 288 H -0.09 -0.01 -0.03 -0.55 8.42 7.73 3m4eA1 LYS 288 HA -0.08 0.13 0.44 -0.75 4.32 4.06 3m4eA1 LYS 288 HB2 -0.12 -0.03 0.01 -0.04 1.87 1.68 3m4eA1 LYS 288 HB3 -0.08 0.04 0.03 -0.04 1.79 1.75 3m4eA1 LYS 288 HG2 -0.04 0.05 -0.02 -0.04 1.46 1.41 3m4eA1 LYS 288 HG3 -0.04 -0.10 0.03 -0.04 1.46 1.30 3m4eA1 LYS 288 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.60 3m4eA1 LYS 288 HD3 -0.05 -0.01 -0.02 -0.04 1.68 1.56 3m4eA1 LYS 288 HE2 -0.03 0.03 -0.02 -0.04 2.99 2.92 3m4eA1 LYS 288 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 3m4eA1 GLU 289 H -0.38 0.08 -0.48 -0.55 8.60 7.27 3m4eA1 GLU 289 HA -1.78 0.01 0.27 -0.75 4.29 2.04 3m4eA1 GLU 289 HB2 -0.26 0.15 -0.32 -0.04 2.09 1.62 3m4eA1 GLU 289 HB3 -0.41 -0.08 0.23 -0.04 1.99 1.70 3m4eA1 GLU 289 HG2 -0.45 -0.09 -0.00 -0.04 2.34 1.76 3m4eA1 GLU 289 HG3 -0.20 0.18 -0.18 -0.04 2.34 2.09 3m4eA1 GLU 290 H -0.55 0.27 0.09 -0.55 8.60 7.86 3m4eA1 GLU 290 HA 0.12 0.15 0.57 -0.75 4.29 4.37 3m4eA1 GLU 290 HB2 0.04 0.03 -0.00 -0.04 2.09 2.11 3m4eA1 GLU 290 HB3 -0.06 0.19 -0.36 -0.04 1.99 1.72 3m4eA1 GLU 290 HG2 -0.14 -0.14 -0.10 -0.04 2.34 1.92 3m4eA1 GLU 290 HG3 -0.06 -0.01 -0.36 -0.04 2.34 1.87 3m4eA1 MET 291 H -0.46 0.23 0.08 -0.55 8.47 7.77 3m4eA1 MET 291 HA -0.22 0.37 1.04 -0.75 4.52 4.96 3m4eA1 MET 291 HB2 -1.78 -0.04 -0.03 -0.04 2.15 0.26 3m4eA1 MET 291 HB3 -0.31 0.01 -0.17 -0.04 2.03 1.52 3m4eA1 MET 291 HG2 -0.29 0.06 -0.17 -0.04 2.63 2.19 3m4eA1 MET 291 HG3 -0.62 -0.05 -0.23 -0.04 2.56 1.62 3m4eA1 MET 291 HE3 -0.37 0.00 -0.22 -0.04 2.10 1.47 3m4eA1 THR 292 H -0.02 0.52 0.33 -0.55 8.28 8.56 3m4eA1 THR 292 HA 0.06 0.22 0.88 -0.75 4.39 4.79 3m4eA1 THR 292 HB 0.00 -0.06 0.06 -0.04 4.32 4.28 3m4eA1 THR 292 HG23 -0.00 0.01 -0.23 -0.04 1.22 0.97 3m4eA1 ASN 293 H 0.00 0.18 0.07 -0.55 8.53 8.23 3m4eA1 ASN 293 HA -0.18 0.28 0.66 -0.75 4.76 4.77 3m4eA1 ASN 293 HB2 -0.52 0.10 0.04 -0.04 2.88 2.46 3m4eA1 ASN 293 HB3 -0.50 0.00 -0.21 -0.04 2.79 2.03 3m4eA1 ASN 293 HD21 -0.01 0.03 -0.12 -0.04 7.03 6.88 3m4eA1 ASN 293 HD22 -0.20 0.02 -0.12 -0.04 7.74 7.40