============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. TYR 6 0.840 50.065 1.804 5.038 -99.200 -91.000 PHE 22 1.000 57.074 -7.439 14.665 -99.200 -91.000 TYR 49 0.840 60.096 -9.478 30.894 -99.200 -91.000 PHE 52 1.000 60.306 -8.842 23.673 -99.200 -91.000 PHE 53 1.000 60.510 -4.091 27.101 -99.200 -91.000 HIS 60 0.900 66.128 4.043 15.985 -99.200 -91.000 TYR 65 0.840 56.419 -1.855 24.949 -99.200 -91.000 TRP 75 1.040 55.932 -4.780 41.245 -99.200 -91.000 TRP6 75 1.020 54.815 -2.703 40.944 -99.200 -91.000 TYR 77 0.840 55.516 -5.221 30.570 -99.200 -91.000 HIS 88 0.900 65.892 3.742 22.568 -99.200 -91.000 HIS 94 0.900 48.839 -4.159 32.356 -99.200 -91.000 PHE 97 1.000 46.602 8.850 28.554 -99.200 -91.000 PHE 99 1.000 46.047 11.622 23.385 -99.200 -91.000 TRP 100 1.040 51.211 5.515 18.666 -99.200 -91.000 TRP6 100 1.020 50.788 3.314 17.919 -99.200 -91.000 TYR 104 0.840 44.627 6.971 14.277 -99.200 -91.000 HIS 122 0.900 53.694 -10.012 43.405 -99.200 -91.000 TYR 127 0.840 46.105 -7.229 35.707 -99.200 -91.000 TRP 130 1.040 37.072 -6.086 40.266 -99.200 -91.000 TRP6 130 1.020 38.471 -4.445 41.249 -99.200 -91.000 TYR 134 0.840 39.147 2.474 39.075 -99.200 -91.000 TRP 140 1.040 34.187 6.190 29.620 -99.200 -91.000 TRP6 140 1.020 33.623 5.861 27.347 -99.200 -91.000 TYR 145 0.840 42.115 12.957 21.646 -99.200 -91.000 PHE 149 1.000 40.007 0.468 24.145 -99.200 -91.000 PHE 151 1.000 41.218 -4.873 25.563 -99.200 -91.000 HIS 152 0.900 47.315 -13.177 26.218 -99.200 -91.000 TYR 155 0.840 30.225 -15.004 22.457 -99.200 -91.000 HIS 156 0.900 33.214 -11.405 16.201 -99.200 -91.000 HIS 165 0.900 29.851 -14.024 26.701 -99.200 -91.000 HIS 169 0.900 30.675 -3.859 29.542 -99.200 -91.000 HIS 174 0.900 36.173 2.680 26.982 -99.200 -91.000 HIS 188 0.900 40.310 -8.558 8.685 -99.200 -91.000 TRP 194 1.040 39.920 -4.441 11.146 -99.200 -91.000 TRP6 194 1.020 41.951 -3.446 10.439 -99.200 -91.000 TYR 206 0.840 55.397 -10.279 9.454 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uf3E1 ARG 2 HA -0.00 -0.04 0.23 -0.75 4.34 3.77 1uf3E1 ARG 2 HB2 0.01 -0.08 0.01 -0.04 1.90 1.79 1uf3E1 ARG 2 HB3 -0.02 0.08 0.10 -0.04 1.80 1.92 1uf3E1 ARG 2 HG2 -0.01 0.04 0.10 -0.04 1.67 1.76 1uf3E1 ARG 2 HG3 0.00 -0.06 0.06 -0.04 1.67 1.63 1uf3E1 ARG 2 HD2 -0.02 -0.06 0.05 -0.04 3.22 3.14 1uf3E1 ARG 2 HD3 -0.07 0.11 0.11 -0.04 3.22 3.33 1uf3E1 ARG 3 H 0.00 0.17 0.13 -0.55 8.46 8.21 1uf3E1 ARG 3 HA 0.03 0.17 0.89 -0.75 4.34 4.67 1uf3E1 ARG 3 HB2 0.02 0.05 0.06 -0.04 1.90 2.00 1uf3E1 ARG 3 HB3 0.03 -0.12 0.17 -0.04 1.80 1.84 1uf3E1 ARG 3 HG2 0.02 -0.02 -0.02 -0.04 1.67 1.62 1uf3E1 ARG 3 HG3 0.01 0.03 -0.39 -0.04 1.67 1.28 1uf3E1 ARG 3 HD2 0.02 0.03 -0.01 -0.04 3.22 3.22 1uf3E1 ARG 3 HD3 0.02 -0.04 0.01 -0.04 3.22 3.17 1uf3E1 THR 4 H 0.05 0.05 0.10 -0.55 8.28 7.93 1uf3E1 THR 4 HA 0.11 0.02 0.18 -0.75 4.39 3.95 1uf3E1 THR 4 HB 0.07 -0.07 0.03 -0.04 4.32 4.32 1uf3E1 THR 4 HG23 0.20 0.03 -0.15 -0.04 1.22 1.26 1uf3E1 VAL 5 H 0.19 0.62 0.20 -0.55 8.24 8.70 1uf3E1 VAL 5 HA -0.03 0.08 0.68 -0.75 4.13 4.11 1uf3E1 VAL 5 HB 0.08 0.04 0.10 -0.04 2.12 2.30 1uf3E1 VAL 5 HG13 -0.10 -0.02 -0.34 -0.04 0.97 0.47 1uf3E1 VAL 5 HG23 -0.20 0.02 0.00 -0.04 0.95 0.73 1uf3E1 ARG 6 H -0.04 0.11 0.24 -0.55 8.46 8.22 1uf3E1 ARG 6 HA -0.14 0.17 0.96 -0.75 4.34 4.58 1uf3E1 ARG 6 HB2 -0.12 0.05 -0.04 -0.04 1.90 1.75 1uf3E1 ARG 6 HB3 -0.24 0.05 0.16 -0.04 1.80 1.73 1uf3E1 ARG 6 HG2 -1.51 0.05 -0.14 -0.04 1.67 0.03 1uf3E1 ARG 6 HG3 -0.41 -0.27 0.07 -0.04 1.67 1.02 1uf3E1 ARG 6 HD2 -0.13 0.03 0.00 -0.04 3.22 3.08 1uf3E1 ARG 6 HD3 -0.17 0.07 -0.00 -0.04 3.22 3.08 1uf3E1 TYR 7 H 0.01 0.11 0.26 -0.55 8.29 8.12 1uf3E1 TYR 7 HA 0.04 0.43 1.01 -0.75 4.56 5.28 1uf3E1 TYR 7 HB2 -0.02 0.07 0.18 -0.04 3.06 3.26 1uf3E1 TYR 7 HB3 0.01 0.04 -0.08 -0.04 2.98 2.91 1uf3E1 TYR 7 HD2 0.02 0.08 -0.03 -0.04 7.15 7.17 1uf3E1 TYR 7 HE2 0.02 -0.02 -0.02 -0.04 6.85 6.78 1uf3E1 ILE 8 H 0.13 0.53 0.28 -0.55 8.25 8.64 1uf3E1 ILE 8 HA 0.03 0.25 1.05 -0.75 4.18 4.76 1uf3E1 ILE 8 HB 0.09 -0.07 0.03 -0.04 1.89 1.90 1uf3E1 ILE 8 HG12 0.03 0.06 -0.38 -0.04 1.49 1.16 1uf3E1 ILE 8 HG13 0.03 -0.03 -0.56 -0.04 1.21 0.62 1uf3E1 ILE 8 HG23 0.17 0.01 -0.38 -0.04 0.93 0.69 1uf3E1 ILE 8 HD13 0.20 0.01 -0.23 -0.04 0.88 0.82 1uf3E1 LEU 9 H 0.03 0.62 0.36 -0.55 8.37 8.83 1uf3E1 LEU 9 HA 0.12 0.15 0.82 -0.75 4.35 4.69 1uf3E1 LEU 9 HB2 -0.07 -0.04 0.11 -0.04 1.64 1.60 1uf3E1 LEU 9 HB3 -0.09 0.04 0.20 -0.04 1.64 1.75 1uf3E1 LEU 9 HG -0.36 -0.02 -0.19 -0.04 1.64 1.03 1uf3E1 LEU 9 HD13 -0.03 0.03 -0.07 -0.04 0.93 0.82 1uf3E1 LEU 9 HD23 -0.67 0.01 -0.07 -0.04 0.89 0.12 1uf3E1 ALA 10 H 0.27 0.72 0.47 -0.55 8.40 9.32 1uf3E1 ALA 10 HA 0.35 0.22 0.97 -0.75 4.34 5.13 1uf3E1 ALA 10 HB3 0.11 -0.02 -0.07 -0.04 1.41 1.39 1uf3E1 THR 11 H 0.07 0.52 0.39 -0.55 8.28 8.72 1uf3E1 THR 11 HA 0.03 0.10 0.40 -0.75 4.39 4.16 1uf3E1 THR 11 HB -0.02 0.14 -0.11 -0.04 4.32 4.29 1uf3E1 THR 11 HG23 -0.83 -0.02 -0.21 -0.04 1.22 0.12 1uf3E1 SER 12 H -0.05 0.26 0.30 -0.55 8.46 8.43 1uf3E1 SER 12 HA -0.01 0.23 0.91 -0.75 4.49 4.87 1uf3E1 SER 12 HB2 -0.01 0.00 0.15 -0.04 3.95 4.05 1uf3E1 SER 12 HB3 -0.02 0.10 -0.15 -0.04 3.93 3.82 1uf3E1 ASN 13 H 0.02 0.59 -0.06 -0.55 8.53 8.53 1uf3E1 ASN 13 HA -0.01 0.06 0.01 -0.75 4.76 4.07 1uf3E1 ASN 13 HB2 0.04 0.07 0.06 -0.04 2.88 3.01 1uf3E1 ASN 13 HB3 0.00 -0.03 -0.03 -0.04 2.79 2.69 1uf3E1 ASN 13 HD21 0.00 -0.00 0.03 -0.04 7.03 7.02 1uf3E1 ASN 13 HD22 0.00 -0.02 0.06 -0.04 7.74 7.74 1uf3E1 PRO 14 HA -0.02 -0.05 0.19 -0.51 4.44 4.06 1uf3E1 PRO 14 HB2 0.17 0.18 -0.03 -0.04 2.28 2.56 1uf3E1 PRO 14 HB3 0.06 0.01 -0.11 -0.04 2.02 1.94 1uf3E1 PRO 14 HG2 0.18 0.04 -0.14 -0.04 2.03 2.07 1uf3E1 PRO 14 HG3 -0.05 0.01 -0.19 -0.04 2.03 1.75 1uf3E1 PRO 14 HD2 -0.03 0.17 -0.06 -0.04 3.68 3.72 1uf3E1 PRO 14 HD3 -0.01 0.06 -0.48 -0.04 3.65 3.18 1uf3E1 GLY 16 HA2 -0.03 -0.02 0.25 -0.51 4.01 3.70 1uf3E1 GLY 16 HA3 -0.06 -0.09 0.36 -0.51 4.01 3.72 1uf3E1 ASP 17 H 0.00 0.69 0.30 -0.55 8.40 8.85 1uf3E1 ASP 17 HA -0.01 0.01 0.59 -0.75 4.63 4.46 1uf3E1 ASP 17 HB2 -0.01 0.11 0.25 -0.04 2.71 3.02 1uf3E1 ASP 17 HB3 -0.01 0.04 0.24 -0.04 2.70 2.93 1uf3E1 LEU 18 H -0.02 0.42 0.29 -0.55 8.37 8.52 1uf3E1 LEU 18 HA -0.10 0.10 0.28 -0.75 4.35 3.87 1uf3E1 LEU 18 HB2 -0.04 -0.03 0.07 -0.04 1.64 1.60 1uf3E1 LEU 18 HB3 -0.07 0.02 0.02 -0.04 1.64 1.57 1uf3E1 LEU 18 HG -0.01 0.24 0.07 -0.04 1.64 1.89 1uf3E1 LEU 18 HD13 -0.03 -0.01 -0.02 -0.04 0.93 0.83 1uf3E1 LEU 18 HD23 -0.03 0.01 -0.13 -0.04 0.89 0.70 1uf3E1 GLU 19 H -0.03 0.07 -0.22 -0.55 8.60 7.88 1uf3E1 GLU 19 HA -0.03 0.14 0.49 -0.75 4.29 4.14 1uf3E1 GLU 19 HB2 -0.01 -0.05 0.08 -0.04 2.09 2.06 1uf3E1 GLU 19 HB3 -0.01 0.07 -0.03 -0.04 1.99 1.98 1uf3E1 GLU 19 HG2 -0.02 0.06 0.01 -0.04 2.34 2.34 1uf3E1 GLU 19 HG3 -0.02 -0.06 0.02 -0.04 2.34 2.24 1uf3E1 ALA 20 H -0.02 0.10 -0.13 -0.55 8.40 7.81 1uf3E1 ALA 20 HA 0.01 0.08 0.40 -0.75 4.34 4.07 1uf3E1 ALA 20 HB3 -0.00 0.04 0.09 -0.04 1.41 1.50 1uf3E1 LEU 21 H -0.06 0.35 -0.34 -0.55 8.37 7.77 1uf3E1 LEU 21 HA -0.05 0.03 0.27 -0.75 4.35 3.84 1uf3E1 LEU 21 HB2 -0.21 0.03 -0.04 -0.04 1.64 1.38 1uf3E1 LEU 21 HB3 -0.21 0.09 0.02 -0.04 1.64 1.50 1uf3E1 LEU 21 HG -0.22 0.01 -0.26 -0.04 1.64 1.13 1uf3E1 LEU 21 HD13 -0.27 -0.01 -0.10 -0.04 0.93 0.52 1uf3E1 LEU 21 HD23 -1.08 -0.00 -0.06 -0.04 0.89 -0.30 1uf3E1 GLU 22 H -0.06 0.44 -0.27 -0.55 8.60 8.16 1uf3E1 GLU 22 HA -0.06 0.05 0.33 -0.75 4.29 3.86 1uf3E1 GLU 22 HB2 -0.03 0.11 0.15 -0.04 2.09 2.27 1uf3E1 GLU 22 HB3 -0.04 -0.03 0.01 -0.04 1.99 1.89 1uf3E1 GLU 22 HG2 -0.07 -0.04 0.04 -0.04 2.34 2.23 1uf3E1 GLU 22 HG3 -0.06 0.56 0.22 -0.04 2.34 3.02 1uf3E1 LYS 23 H -0.01 0.42 -0.23 -0.55 8.42 8.04 1uf3E1 LYS 23 HA -0.03 0.02 0.41 -0.75 4.32 3.96 1uf3E1 LYS 23 HB2 0.01 0.08 0.14 -0.04 1.87 2.07 1uf3E1 LYS 23 HB3 -0.01 0.01 0.03 -0.04 1.79 1.78 1uf3E1 LYS 23 HG2 -0.01 -0.03 0.02 -0.04 1.46 1.40 1uf3E1 LYS 23 HG3 -0.01 0.15 0.05 -0.04 1.46 1.61 1uf3E1 LYS 23 HD2 0.02 -0.09 -0.02 -0.04 1.69 1.55 1uf3E1 LYS 23 HD3 0.02 0.21 0.03 -0.04 1.68 1.90 1uf3E1 LYS 23 HE2 -0.00 -0.09 -0.24 -0.04 2.99 2.62 1uf3E1 LYS 23 HE3 0.01 -0.07 -0.10 -0.04 2.99 2.79 1uf3E1 PHE 24 H 0.09 0.66 -0.11 -0.55 8.34 8.42 1uf3E1 PHE 24 HA -0.30 -0.02 0.28 -0.75 4.62 3.83 1uf3E1 PHE 24 HB2 -0.11 -0.03 0.01 -0.04 3.15 2.98 1uf3E1 PHE 24 HB3 -0.12 0.15 0.16 -0.04 3.06 3.21 1uf3E1 PHE 24 HD2 -0.20 0.01 -0.15 -0.04 7.28 6.90 1uf3E1 PHE 24 HE2 0.03 0.04 -0.21 -0.04 7.38 7.20 1uf3E1 PHE 24 HZ 0.04 0.05 -0.37 -0.04 7.32 7.00 1uf3E1 VAL 25 H 0.05 0.70 -0.11 -0.55 8.24 8.33 1uf3E1 VAL 25 HA -0.20 -0.01 0.27 -0.75 4.13 3.44 1uf3E1 VAL 25 HB -0.05 0.05 0.04 -0.04 2.12 2.13 1uf3E1 VAL 25 HG13 -0.05 0.01 -0.17 -0.04 0.97 0.72 1uf3E1 VAL 25 HG23 0.01 0.06 -0.11 -0.04 0.95 0.86 1uf3E1 LYS 26 H -0.08 0.53 -0.29 -0.55 8.42 8.03 1uf3E1 LYS 26 HA -0.07 -0.01 0.37 -0.75 4.32 3.85 1uf3E1 LYS 26 HB2 -0.05 0.11 0.14 -0.04 1.87 2.02 1uf3E1 LYS 26 HB3 -0.06 0.08 0.17 -0.04 1.79 1.94 1uf3E1 LYS 26 HG2 -0.05 -0.01 -0.07 -0.04 1.46 1.29 1uf3E1 LYS 26 HG3 -0.04 -0.05 0.03 -0.04 1.46 1.36 1uf3E1 LYS 26 HD2 -0.03 -0.04 -0.04 -0.04 1.69 1.54 1uf3E1 LYS 26 HD3 -0.03 0.01 -0.03 -0.04 1.68 1.59 1uf3E1 LYS 26 HE2 -0.02 -0.05 -0.02 -0.04 2.99 2.86 1uf3E1 LYS 26 HE3 -0.03 0.00 -0.03 -0.04 2.99 2.90 1uf3E1 LEU 27 H -0.18 0.59 -0.17 -0.55 8.37 8.06 1uf3E1 LEU 27 HA -0.10 -0.06 0.39 -0.75 4.35 3.83 1uf3E1 LEU 27 HB2 -0.38 0.14 0.06 -0.04 1.64 1.42 1uf3E1 LEU 27 HB3 -0.18 -0.11 -0.06 -0.04 1.64 1.25 1uf3E1 LEU 27 HG -0.17 0.37 -0.01 -0.04 1.64 1.79 1uf3E1 LEU 27 HD13 -0.33 -0.03 -0.14 -0.04 0.93 0.39 1uf3E1 LEU 27 HD23 -0.04 -0.03 -0.04 -0.04 0.89 0.73 1uf3E1 ALA 28 H -0.29 0.40 -0.20 -0.55 8.40 7.76 1uf3E1 ALA 28 HA -0.22 -0.12 0.30 -0.75 4.34 3.55 1uf3E1 ALA 28 HB3 -0.19 0.05 0.05 -0.04 1.41 1.28 1uf3E1 PRO 29 HA -0.06 0.07 0.44 -0.51 4.44 4.38 1uf3E1 PRO 29 HB2 -0.06 -0.04 0.10 -0.04 2.28 2.23 1uf3E1 PRO 29 HB3 -0.05 -0.02 0.07 -0.04 2.02 1.98 1uf3E1 PRO 29 HG2 -0.05 0.01 0.05 -0.04 2.03 1.99 1uf3E1 PRO 29 HG3 -0.05 0.09 0.06 -0.04 2.03 2.08 1uf3E1 PRO 29 HD2 -0.09 0.37 -0.27 -0.04 3.68 3.65 1uf3E1 PRO 29 HD3 -0.10 0.23 0.02 -0.04 3.65 3.75 1uf3E1 ASP 30 H -0.07 0.31 -0.00 -0.55 8.40 8.09 1uf3E1 ASP 30 HA -0.05 0.06 0.50 -0.75 4.63 4.39 1uf3E1 ASP 30 HB2 -0.05 0.09 0.11 -0.04 2.71 2.82 1uf3E1 ASP 30 HB3 -0.04 -0.05 0.08 -0.04 2.70 2.65 1uf3E1 THR 31 H -0.08 0.42 -0.31 -0.55 8.28 7.76 1uf3E1 THR 31 HA -0.06 0.04 0.43 -0.75 4.39 4.05 1uf3E1 THR 31 HB -0.03 -0.07 0.02 -0.04 4.32 4.20 1uf3E1 THR 31 HG23 -0.04 0.06 -0.15 -0.04 1.22 1.05 1uf3E1 GLY 32 H -0.08 0.41 -0.29 -0.55 8.43 7.92 1uf3E1 GLY 32 HA2 -0.08 0.07 0.28 -0.51 4.01 3.77 1uf3E1 GLY 32 HA3 -0.17 0.02 0.52 -0.51 4.01 3.87 1uf3E1 ALA 33 H -0.07 0.16 -0.18 -0.55 8.40 7.77 1uf3E1 ALA 33 HA 0.06 -0.07 0.29 -0.75 4.34 3.87 1uf3E1 ALA 33 HB3 -0.05 0.02 0.03 -0.04 1.41 1.37 1uf3E1 ASP 34 H 0.04 0.61 0.42 -0.55 8.40 8.92 1uf3E1 ASP 34 HA -0.05 0.16 0.83 -0.75 4.63 4.82 1uf3E1 ASP 34 HB2 -0.06 0.02 0.23 -0.04 2.71 2.86 1uf3E1 ASP 34 HB3 -0.08 0.05 0.17 -0.04 2.70 2.79 1uf3E1 ALA 35 H -0.12 0.20 0.28 -0.55 8.40 8.21 1uf3E1 ALA 35 HA -0.32 0.23 0.55 -0.75 4.34 4.05 1uf3E1 ALA 35 HB3 -0.99 0.01 -0.07 -0.04 1.41 0.32 1uf3E1 ILE 36 H -0.10 0.71 0.36 -0.55 8.25 8.68 1uf3E1 ILE 36 HA 0.11 0.36 1.06 -0.75 4.18 4.95 1uf3E1 ILE 36 HB 0.14 -0.00 0.01 -0.04 1.89 1.99 1uf3E1 ILE 36 HG12 -0.07 -0.00 -0.07 -0.04 1.49 1.30 1uf3E1 ILE 36 HG13 -0.05 -0.05 -0.50 -0.04 1.21 0.58 1uf3E1 ILE 36 HG23 0.36 -0.01 -0.20 -0.04 0.93 1.05 1uf3E1 ILE 36 HD13 -0.03 -0.00 -0.13 -0.04 0.88 0.68 1uf3E1 ALA 37 H 0.25 0.57 0.32 -0.55 8.40 8.99 1uf3E1 ALA 37 HA 0.28 0.31 0.96 -0.75 4.34 5.13 1uf3E1 ALA 37 HB3 0.19 -0.02 -0.07 -0.04 1.41 1.48 1uf3E1 LEU 38 H 0.25 0.70 0.36 -0.55 8.37 9.13 1uf3E1 LEU 38 HA 0.09 0.27 1.06 -0.75 4.35 5.02 1uf3E1 LEU 38 HB2 0.17 0.04 -0.21 -0.04 1.64 1.61 1uf3E1 LEU 38 HB3 0.28 -0.02 -0.04 -0.04 1.64 1.82 1uf3E1 LEU 38 HG 0.03 0.05 -0.12 -0.04 1.64 1.56 1uf3E1 LEU 38 HD13 0.07 -0.01 -0.18 -0.04 0.93 0.78 1uf3E1 LEU 38 HD23 0.14 -0.05 -0.56 -0.04 0.89 0.39 1uf3E1 ILE 39 H 0.05 0.53 0.35 -0.55 8.25 8.63 1uf3E1 ILE 39 HA 0.08 0.09 0.87 -0.75 4.18 4.46 1uf3E1 ILE 39 HB 0.02 0.02 0.10 -0.04 1.89 1.99 1uf3E1 ILE 39 HG12 0.03 -0.05 -0.20 -0.04 1.49 1.23 1uf3E1 ILE 39 HG13 0.04 -0.05 -0.38 -0.04 1.21 0.78 1uf3E1 ILE 39 HG23 0.07 0.04 -0.10 -0.04 0.93 0.90 1uf3E1 ILE 39 HD13 -0.01 0.05 -0.37 -0.04 0.88 0.51 1uf3E1 GLY 40 H 0.04 0.29 0.02 -0.55 8.43 8.22 1uf3E1 GLY 40 HA2 -0.05 0.13 0.06 -0.51 4.01 3.64 1uf3E1 GLY 40 HA3 -0.08 -0.24 0.29 -0.51 4.01 3.48 1uf3E1 ASN 41 H 0.02 0.13 0.15 -0.55 8.53 8.28 1uf3E1 ASN 41 HA -0.15 -0.19 0.45 -0.75 4.76 4.12 1uf3E1 ASN 41 HB2 -0.08 0.15 0.04 -0.04 2.88 2.96 1uf3E1 ASN 41 HB3 -0.13 0.08 -0.07 -0.04 2.79 2.63 1uf3E1 ASN 41 HD21 -0.11 0.03 0.03 -0.04 7.03 6.95 1uf3E1 ASN 41 HD22 -0.05 0.13 0.05 -0.04 7.74 7.83 1uf3E1 LEU 42 H -0.20 0.04 0.10 -0.55 8.37 7.75 1uf3E1 LEU 42 HA -0.37 0.21 0.34 -0.75 4.35 3.78 1uf3E1 LEU 42 HB2 -0.55 0.01 0.04 -0.04 1.64 1.10 1uf3E1 LEU 42 HB3 -1.70 0.11 -0.01 -0.04 1.64 -0.00 1uf3E1 LEU 42 HG -0.06 -0.07 -0.01 -0.04 1.64 1.46 1uf3E1 LEU 42 HD13 -0.39 0.04 -0.14 -0.04 0.93 0.40 1uf3E1 LEU 42 HD23 -0.07 -0.03 -0.17 -0.04 0.89 0.58 1uf3E1 PRO 44 HA -0.07 -0.09 0.18 -0.51 4.44 3.95 1uf3E1 PRO 44 HB2 -0.05 -0.09 0.01 -0.04 2.28 2.12 1uf3E1 PRO 44 HB3 -0.05 0.06 0.04 -0.04 2.02 2.02 1uf3E1 PRO 44 HG2 -0.07 -0.13 -0.03 -0.04 2.03 1.76 1uf3E1 PRO 44 HG3 -0.06 0.05 0.02 -0.04 2.03 2.00 1uf3E1 PRO 44 HD2 -0.15 -0.01 0.10 -0.04 3.68 3.58 1uf3E1 PRO 44 HD3 -0.10 0.15 0.26 -0.04 3.65 3.92 1uf3E1 LYS 45 H -0.05 0.06 0.14 -0.55 8.42 8.02 1uf3E1 LYS 45 HA -0.03 0.42 0.50 -0.75 4.32 4.46 1uf3E1 LYS 45 HB2 -0.04 -0.06 0.23 -0.04 1.87 1.95 1uf3E1 LYS 45 HB3 -0.03 -0.10 0.17 -0.04 1.79 1.79 1uf3E1 LYS 45 HG2 -0.01 0.02 -0.30 -0.04 1.46 1.13 1uf3E1 LYS 45 HG3 -0.02 0.10 0.11 -0.04 1.46 1.61 1uf3E1 LYS 45 HD2 -0.03 0.03 0.10 -0.04 1.69 1.75 1uf3E1 LYS 45 HD3 -0.02 -0.08 0.02 -0.04 1.68 1.56 1uf3E1 LYS 45 HE2 0.00 -0.03 -0.00 -0.04 2.99 2.92 1uf3E1 LYS 45 HE3 -0.01 0.06 0.00 -0.04 2.99 3.00 1uf3E1 ALA 46 H -0.03 -0.05 -0.21 -0.55 8.40 7.57 1uf3E1 ALA 46 HA 0.00 0.11 0.41 -0.75 4.34 4.11 1uf3E1 ALA 46 HB3 -0.01 -0.02 0.05 -0.04 1.41 1.38 1uf3E1 ALA 47 H -0.04 0.39 -0.36 -0.55 8.40 7.84 1uf3E1 ALA 47 HA -0.03 -0.05 0.40 -0.75 4.34 3.90 1uf3E1 ALA 47 HB3 -0.17 -0.01 0.00 -0.04 1.41 1.19 1uf3E1 LYS 48 H 0.02 0.04 0.20 -0.55 8.42 8.12 1uf3E1 LYS 48 HA 0.13 0.31 0.85 -0.75 4.32 4.86 1uf3E1 LYS 48 HB2 0.04 -0.03 0.08 -0.04 1.87 1.92 1uf3E1 LYS 48 HB3 0.07 -0.14 0.13 -0.04 1.79 1.81 1uf3E1 LYS 48 HG2 0.04 0.22 -0.17 -0.04 1.46 1.51 1uf3E1 LYS 48 HG3 0.04 -0.03 0.02 -0.04 1.46 1.45 1uf3E1 LYS 48 HD2 0.07 -0.14 0.11 -0.04 1.69 1.69 1uf3E1 LYS 48 HD3 0.08 0.16 0.19 -0.04 1.68 2.07 1uf3E1 LYS 48 HE2 0.04 0.12 0.03 -0.04 2.99 3.14 1uf3E1 LYS 48 HE3 0.04 -0.06 0.04 -0.04 2.99 2.97 1uf3E1 SER 49 H 0.12 0.22 0.14 -0.55 8.46 8.39 1uf3E1 SER 49 HA 0.24 0.08 0.28 -0.75 4.49 4.34 1uf3E1 SER 49 HB2 0.09 -0.02 0.15 -0.04 3.95 4.13 1uf3E1 SER 49 HB3 0.10 0.08 0.01 -0.04 3.93 4.07 1uf3E1 ARG 50 H 0.08 0.12 -0.11 -0.55 8.46 8.00 1uf3E1 ARG 50 HA 0.08 0.09 0.38 -0.75 4.34 4.14 1uf3E1 ARG 50 HB2 0.04 0.06 0.06 -0.04 1.90 2.01 1uf3E1 ARG 50 HB3 0.05 0.03 0.10 -0.04 1.80 1.93 1uf3E1 ARG 50 HG2 0.04 -0.08 -0.01 -0.04 1.67 1.58 1uf3E1 ARG 50 HG3 0.02 0.04 -0.13 -0.04 1.67 1.56 1uf3E1 ARG 50 HD2 0.02 0.04 -0.04 -0.04 3.22 3.19 1uf3E1 ARG 50 HD3 0.02 0.02 -0.00 -0.04 3.22 3.22 1uf3E1 ASP 51 H 0.05 0.33 -0.26 -0.55 8.40 7.97 1uf3E1 ASP 51 HA -0.03 0.06 0.44 -0.75 4.63 4.34 1uf3E1 ASP 51 HB2 -0.16 0.14 0.12 -0.04 2.71 2.77 1uf3E1 ASP 51 HB3 -0.18 0.05 0.02 -0.04 2.70 2.55 1uf3E1 TYR 52 H 0.14 0.32 -0.12 -0.55 8.29 8.08 1uf3E1 TYR 52 HA -0.20 0.04 0.37 -0.75 4.56 4.02 1uf3E1 TYR 52 HB2 0.06 0.13 0.07 -0.04 3.06 3.27 1uf3E1 TYR 52 HB3 0.02 0.01 -0.06 -0.04 2.98 2.91 1uf3E1 TYR 52 HD2 -0.15 0.03 -0.22 -0.04 7.15 6.77 1uf3E1 TYR 52 HE2 -0.09 0.01 -0.21 -0.04 6.85 6.52 1uf3E1 ALA 53 H 0.17 0.48 -0.20 -0.55 8.40 8.30 1uf3E1 ALA 53 HA 0.23 0.05 0.33 -0.75 4.34 4.20 1uf3E1 ALA 53 HB3 0.10 0.04 0.09 -0.04 1.41 1.60 1uf3E1 ALA 54 H 0.05 0.51 -0.14 -0.55 8.40 8.27 1uf3E1 ALA 54 HA 0.02 0.02 0.40 -0.75 4.34 4.03 1uf3E1 ALA 54 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 1uf3E1 PHE 55 H 0.05 0.59 -0.12 -0.55 8.34 8.31 1uf3E1 PHE 55 HA -0.16 -0.02 0.32 -0.75 4.62 4.01 1uf3E1 PHE 55 HB2 -0.33 0.04 0.08 -0.04 3.15 2.90 1uf3E1 PHE 55 HB3 -0.53 0.05 0.15 -0.04 3.06 2.69 1uf3E1 PHE 55 HD2 -0.54 0.03 -0.24 -0.04 7.28 6.49 1uf3E1 PHE 55 HE2 -0.19 0.03 -0.17 -0.04 7.38 7.00 1uf3E1 PHE 55 HZ -0.14 -0.00 -0.15 -0.04 7.32 6.99 1uf3E1 PHE 56 H 0.05 0.77 -0.13 -0.55 8.34 8.48 1uf3E1 PHE 56 HA -0.01 0.01 0.40 -0.75 4.62 4.27 1uf3E1 PHE 56 HB2 0.06 0.09 0.05 -0.04 3.15 3.31 1uf3E1 PHE 56 HB3 0.00 0.01 -0.04 -0.04 3.06 2.99 1uf3E1 PHE 56 HD2 -0.03 0.01 -0.21 -0.04 7.28 7.01 1uf3E1 PHE 56 HE2 -0.51 -0.03 -0.15 -0.04 7.38 6.65 1uf3E1 PHE 56 HZ -0.17 -0.08 -0.11 -0.04 7.32 6.91 1uf3E1 ARG 57 H 0.09 0.50 -0.17 -0.55 8.46 8.33 1uf3E1 ARG 57 HA 0.00 0.03 0.39 -0.75 4.34 4.01 1uf3E1 ARG 57 HB2 0.04 0.02 0.10 -0.04 1.90 2.02 1uf3E1 ARG 57 HB3 0.00 0.04 0.15 -0.04 1.80 1.94 1uf3E1 ARG 57 HG2 -0.01 0.03 -0.18 -0.04 1.67 1.46 1uf3E1 ARG 57 HG3 0.02 -0.01 0.00 -0.04 1.67 1.63 1uf3E1 ARG 57 HD2 0.02 -0.05 -0.03 -0.04 3.22 3.11 1uf3E1 ARG 57 HD3 -0.00 -0.01 -0.05 -0.04 3.22 3.11 1uf3E1 ILE 58 H -0.08 0.57 -0.14 -0.55 8.25 8.05 1uf3E1 ILE 58 HA -0.08 0.00 0.35 -0.75 4.18 3.71 1uf3E1 ILE 58 HB -0.25 0.16 0.13 -0.04 1.89 1.89 1uf3E1 ILE 58 HG12 -0.08 -0.04 0.01 -0.04 1.49 1.35 1uf3E1 ILE 58 HG13 -0.08 0.01 0.04 -0.04 1.21 1.14 1uf3E1 ILE 58 HG23 -0.14 -0.01 -0.25 -0.04 0.93 0.48 1uf3E1 ILE 58 HD13 -0.11 -0.01 -0.03 -0.04 0.88 0.69 1uf3E1 LEU 59 H -0.18 0.47 -0.14 -0.55 8.37 7.98 1uf3E1 LEU 59 HA -0.07 -0.00 0.29 -0.75 4.35 3.82 1uf3E1 LEU 59 HB2 -0.23 0.01 0.03 -0.04 1.64 1.42 1uf3E1 LEU 59 HB3 0.05 0.08 0.01 -0.04 1.64 1.74 1uf3E1 LEU 59 HG 0.06 -0.04 -0.08 -0.04 1.64 1.55 1uf3E1 LEU 59 HD13 0.14 -0.02 -0.18 -0.04 0.93 0.82 1uf3E1 LEU 59 HD23 0.13 0.01 -0.19 -0.04 0.89 0.79 1uf3E1 SER 60 H -0.09 0.51 -0.41 -0.55 8.46 7.93 1uf3E1 SER 60 HA -0.20 0.02 0.30 -0.75 4.49 3.85 1uf3E1 SER 60 HB2 -1.07 -0.07 0.08 -0.04 3.95 2.85 1uf3E1 SER 60 HB3 -0.29 0.03 0.09 -0.04 3.93 3.71 1uf3E1 GLU 61 H -0.10 0.45 -0.41 -0.55 8.60 8.00 1uf3E1 GLU 61 HA 0.01 0.01 0.39 -0.75 4.29 3.95 1uf3E1 GLU 61 HB2 -0.02 0.04 -0.03 -0.04 2.09 2.05 1uf3E1 GLU 61 HB3 0.03 -0.07 0.05 -0.04 1.99 1.96 1uf3E1 GLU 61 HG2 -0.05 0.01 0.04 -0.04 2.34 2.30 1uf3E1 GLU 61 HG3 -0.05 0.16 0.14 -0.04 2.34 2.55 1uf3E1 ALA 62 H -0.05 0.40 -0.34 -0.55 8.40 7.86 1uf3E1 ALA 62 HA -0.00 0.05 0.27 -0.75 4.34 3.90 1uf3E1 ALA 62 HB3 -0.03 -0.01 0.02 -0.04 1.41 1.35 1uf3E1 HIS 63 H -0.14 0.25 -0.33 -0.55 8.41 7.65 1uf3E1 HIS 63 HA 0.03 -0.03 0.25 -0.75 4.63 4.13 1uf3E1 HIS 63 HB2 -0.02 0.22 -0.14 -0.04 3.26 3.29 1uf3E1 HIS 63 HB3 -0.00 -0.09 0.26 -0.04 3.20 3.33 1uf3E1 HIS 63 HD2 0.05 -0.05 0.04 -0.04 6.97 6.96 1uf3E1 HIS 63 HE1 0.03 -0.11 0.01 -0.04 7.75 7.64 1uf3E1 LEU 64 H -0.01 0.10 -0.25 -0.55 8.37 7.67 1uf3E1 LEU 64 HA -0.04 0.22 0.82 -0.75 4.35 4.60 1uf3E1 LEU 64 HB2 -0.05 -0.13 -0.25 -0.04 1.64 1.16 1uf3E1 LEU 64 HB3 -0.12 0.09 -0.18 -0.04 1.64 1.39 1uf3E1 LEU 64 HG -0.03 0.21 -0.41 -0.04 1.64 1.37 1uf3E1 LEU 64 HD13 -0.08 -0.06 -0.30 -0.04 0.93 0.45 1uf3E1 LEU 64 HD23 -0.06 0.03 -0.09 -0.04 0.89 0.72 1uf3E1 PRO 65 HA -0.05 0.22 0.54 -0.51 4.44 4.64 1uf3E1 PRO 65 HB2 -1.08 -0.07 0.21 -0.04 2.28 1.29 1uf3E1 PRO 65 HB3 -0.63 0.02 0.13 -0.04 2.02 1.50 1uf3E1 PRO 65 HG2 -0.33 0.01 0.18 -0.04 2.03 1.85 1uf3E1 PRO 65 HG3 -0.15 -0.01 0.13 -0.04 2.03 1.96 1uf3E1 PRO 65 HD2 -0.25 0.46 0.40 -0.04 3.68 4.25 1uf3E1 PRO 65 HD3 -0.12 0.11 0.23 -0.04 3.65 3.83 1uf3E1 THR 66 H 0.16 0.82 0.39 -0.55 8.28 9.10 1uf3E1 THR 66 HA 0.23 0.18 1.02 -0.75 4.39 5.06 1uf3E1 THR 66 HB 0.24 0.03 -0.16 -0.04 4.32 4.38 1uf3E1 THR 66 HG23 0.38 -0.06 -0.29 -0.04 1.22 1.21 1uf3E1 ALA 67 H 0.41 0.55 0.35 -0.55 8.40 9.17 1uf3E1 ALA 67 HA -0.15 0.57 1.08 -0.75 4.34 5.08 1uf3E1 ALA 67 HB3 -0.02 -0.04 -0.03 -0.04 1.41 1.28 1uf3E1 TYR 68 H -0.53 0.52 0.32 -0.55 8.29 8.06 1uf3E1 TYR 68 HA 0.11 0.32 0.94 -0.75 4.56 5.18 1uf3E1 TYR 68 HB2 0.25 -0.14 -0.11 -0.04 3.06 3.01 1uf3E1 TYR 68 HB3 0.22 0.04 -0.04 -0.04 2.98 3.16 1uf3E1 TYR 68 HD2 0.29 -0.06 -0.41 -0.04 7.15 6.93 1uf3E1 TYR 68 HE2 -0.06 0.02 -0.22 -0.04 6.85 6.55 1uf3E1 VAL 69 H 0.22 0.56 0.32 -0.55 8.24 8.79 1uf3E1 VAL 69 HA 0.11 0.07 0.77 -0.75 4.13 4.32 1uf3E1 VAL 69 HB 0.02 0.09 -0.24 -0.04 2.12 1.95 1uf3E1 VAL 69 HG13 0.02 -0.01 -0.23 -0.04 0.97 0.71 1uf3E1 VAL 69 HG23 0.01 0.01 -0.18 -0.04 0.95 0.75 1uf3E1 PRO 70 HA -0.31 0.06 0.69 -0.51 4.44 4.37 1uf3E1 PRO 70 HB2 -0.65 0.08 0.11 -0.04 2.28 1.77 1uf3E1 PRO 70 HB3 -1.77 0.09 0.10 -0.04 2.02 0.40 1uf3E1 PRO 70 HG2 -0.62 -0.06 -0.07 -0.04 2.03 1.24 1uf3E1 PRO 70 HG3 -0.86 0.12 0.03 -0.04 2.03 1.29 1uf3E1 PRO 70 HD2 -0.34 0.00 0.24 -0.04 3.68 3.55 1uf3E1 PRO 70 HD3 -0.20 0.21 0.18 -0.04 3.65 3.80 1uf3E1 GLY 71 H -0.26 0.03 0.27 -0.55 8.43 7.93 1uf3E1 GLY 71 HA2 -0.34 0.28 0.82 -0.51 4.01 4.27 1uf3E1 GLY 71 HA3 -0.29 -0.02 0.33 -0.51 4.01 3.52 1uf3E1 PRO 72 HA -0.23 0.19 0.55 -0.51 4.44 4.44 1uf3E1 PRO 72 HB2 -0.20 0.04 0.05 -0.04 2.28 2.13 1uf3E1 PRO 72 HB3 -0.17 0.09 0.13 -0.04 2.02 2.03 1uf3E1 PRO 72 HG2 -0.34 0.12 -0.00 -0.04 2.03 1.77 1uf3E1 PRO 72 HG3 -0.29 0.04 -0.21 -0.04 2.03 1.52 1uf3E1 PRO 72 HD2 -0.72 0.11 0.15 -0.04 3.68 3.18 1uf3E1 PRO 72 HD3 -1.30 0.19 0.14 -0.04 3.65 2.63 1uf3E1 GLN 73 H -0.20 0.00 -0.34 -0.55 8.47 7.39 1uf3E1 GLN 73 HA -0.11 0.26 0.79 -0.75 4.36 4.54 1uf3E1 GLN 73 HB2 -0.11 -0.05 0.02 -0.04 2.15 1.97 1uf3E1 GLN 73 HB3 -0.08 -0.02 -0.00 -0.04 2.02 1.88 1uf3E1 GLN 73 HG2 -0.07 0.10 0.07 -0.04 2.40 2.45 1uf3E1 GLN 73 HG3 -0.09 -0.01 -0.06 -0.04 2.39 2.19 1uf3E1 GLN 73 HE21 -0.04 0.06 0.02 -0.04 6.97 6.96 1uf3E1 GLN 73 HE22 -0.05 0.02 0.00 -0.04 7.69 7.62 1uf3E1 ASP 74 H -0.19 0.32 -0.27 -0.55 8.40 7.71 1uf3E1 ASP 74 HA 0.03 0.22 0.42 -0.75 4.63 4.54 1uf3E1 ASP 74 HB2 -0.30 0.09 0.21 -0.04 2.71 2.67 1uf3E1 ASP 74 HB3 -0.24 0.07 0.18 -0.04 2.70 2.67 1uf3E1 ALA 75 H -0.05 0.61 -0.32 -0.55 8.40 8.09 1uf3E1 ALA 75 HA -0.13 0.04 0.52 -0.75 4.34 4.01 1uf3E1 ALA 75 HB3 -0.10 0.00 -0.50 -0.04 1.41 0.78 1uf3E1 PRO 76 HA -0.13 0.31 0.58 -0.51 4.44 4.69 1uf3E1 PRO 76 HB2 0.12 -0.15 0.09 -0.04 2.28 2.29 1uf3E1 PRO 76 HB3 0.12 -0.01 0.22 -0.04 2.02 2.32 1uf3E1 PRO 76 HG2 0.14 -0.02 0.15 -0.04 2.03 2.26 1uf3E1 PRO 76 HG3 0.12 0.14 0.16 -0.04 2.03 2.41 1uf3E1 PRO 76 HD2 0.06 -0.07 0.28 -0.04 3.68 3.91 1uf3E1 PRO 76 HD3 0.05 0.30 0.57 -0.04 3.65 4.54 1uf3E1 ILE 77 H -0.39 0.55 0.33 -0.55 8.25 8.19 1uf3E1 ILE 77 HA -0.24 0.17 0.44 -0.75 4.18 3.80 1uf3E1 ILE 77 HB -0.40 0.05 0.21 -0.04 1.89 1.72 1uf3E1 ILE 77 HG12 -0.39 0.05 -0.00 -0.04 1.49 1.11 1uf3E1 ILE 77 HG13 -0.43 -0.05 -0.13 -0.04 1.21 0.57 1uf3E1 ILE 77 HG23 -1.35 0.01 0.06 -0.04 0.93 -0.40 1uf3E1 ILE 77 HD13 -0.11 0.01 0.06 -0.04 0.88 0.79 1uf3E1 TRP 78 H -0.32 0.11 -0.15 -0.55 7.97 7.07 1uf3E1 TRP 78 HA 0.00 0.09 0.36 -0.75 4.62 4.31 1uf3E1 TRP 78 HB2 0.01 0.02 0.02 -0.04 3.23 3.25 1uf3E1 TRP 78 HB3 0.01 0.05 0.08 -0.04 3.23 3.32 1uf3E1 TRP 78 HD1 0.06 0.00 0.03 -0.04 7.22 7.26 1uf3E1 TRP 78 HE1 0.08 0.01 0.01 -0.04 10.20 10.25 1uf3E1 TRP 78 HE3 0.01 -0.01 -0.01 -0.04 7.59 7.53 1uf3E1 TRP 78 HZ2 0.04 0.01 -0.01 -0.04 7.44 7.44 1uf3E1 TRP 78 HZ3 0.01 0.06 -0.03 -0.04 7.13 7.14 1uf3E1 TRP 78 HH2 0.02 0.05 -0.02 -0.04 7.19 7.21 1uf3E1 GLU 79 H 0.05 0.40 -0.27 -0.55 8.60 8.23 1uf3E1 GLU 79 HA 0.06 0.06 0.51 -0.75 4.29 4.16 1uf3E1 GLU 79 HB2 -0.05 0.21 0.00 -0.04 2.09 2.21 1uf3E1 GLU 79 HB3 0.02 -0.10 -0.04 -0.04 1.99 1.82 1uf3E1 GLU 79 HG2 0.09 -0.03 0.03 -0.04 2.34 2.38 1uf3E1 GLU 79 HG3 0.10 -0.01 0.03 -0.04 2.34 2.42 1uf3E1 TYR 80 H -0.17 0.32 -0.10 -0.55 8.29 7.78 1uf3E1 TYR 80 HA -0.66 0.02 0.41 -0.75 4.56 3.57 1uf3E1 TYR 80 HB2 -0.61 -0.02 0.06 -0.04 3.06 2.45 1uf3E1 TYR 80 HB3 -0.28 0.17 0.19 -0.04 2.98 3.02 1uf3E1 TYR 80 HD2 -0.05 0.02 -0.04 -0.04 7.15 7.04 1uf3E1 TYR 80 HE2 0.14 0.04 -0.10 -0.04 6.85 6.88 1uf3E1 LEU 81 H 0.04 0.64 -0.01 -0.55 8.37 8.48 1uf3E1 LEU 81 HA -0.21 0.05 0.32 -0.75 4.35 3.76 1uf3E1 LEU 81 HB2 0.02 0.05 0.05 -0.04 1.64 1.71 1uf3E1 LEU 81 HB3 0.20 -0.01 0.07 -0.04 1.64 1.86 1uf3E1 LEU 81 HG 0.09 0.00 -0.07 -0.04 1.64 1.62 1uf3E1 LEU 81 HD13 0.02 0.01 0.01 -0.04 0.93 0.93 1uf3E1 LEU 81 HD23 0.28 -0.01 -0.04 -0.04 0.89 1.08 1uf3E1 ARG 82 H 0.06 0.57 -0.26 -0.55 8.46 8.27 1uf3E1 ARG 82 HA 0.03 0.05 0.44 -0.75 4.34 4.11 1uf3E1 ARG 82 HB2 0.10 0.04 0.15 -0.04 1.90 2.15 1uf3E1 ARG 82 HB3 0.06 0.01 0.16 -0.04 1.80 1.99 1uf3E1 ARG 82 HG2 0.04 -0.04 -0.01 -0.04 1.67 1.63 1uf3E1 ARG 82 HG3 0.04 -0.01 -0.18 -0.04 1.67 1.48 1uf3E1 ARG 82 HD2 0.03 -0.01 0.16 -0.04 3.22 3.36 1uf3E1 ARG 82 HD3 0.04 -0.00 0.03 -0.04 3.22 3.24 1uf3E1 GLU 83 H 0.01 0.53 -0.07 -0.55 8.60 8.52 1uf3E1 GLU 83 HA 0.07 0.03 0.46 -0.75 4.29 4.10 1uf3E1 GLU 83 HB2 0.30 0.06 0.04 -0.04 2.09 2.45 1uf3E1 GLU 83 HB3 0.42 0.01 -0.16 -0.04 1.99 2.21 1uf3E1 GLU 83 HG2 0.12 0.09 0.09 -0.04 2.34 2.60 1uf3E1 GLU 83 HG3 0.24 0.04 0.03 -0.04 2.34 2.61 1uf3E1 ALA 84 H -0.19 0.59 -0.24 -0.55 8.40 8.02 1uf3E1 ALA 84 HA -0.99 0.04 0.41 -0.75 4.34 3.04 1uf3E1 ALA 84 HB3 -0.41 0.01 0.07 -0.04 1.41 1.03 1uf3E1 ALA 85 H -0.12 0.64 -0.05 -0.55 8.40 8.32 1uf3E1 ALA 85 HA -0.08 0.03 0.33 -0.75 4.34 3.87 1uf3E1 ALA 85 HB3 -0.02 0.01 0.12 -0.04 1.41 1.47 1uf3E1 ASN 86 H -0.04 0.57 -0.18 -0.55 8.53 8.33 1uf3E1 ASN 86 HA -0.01 -0.01 0.36 -0.75 4.76 4.35 1uf3E1 ASN 86 HB2 0.02 0.05 0.14 -0.04 2.88 3.05 1uf3E1 ASN 86 HB3 0.03 -0.04 -0.04 -0.04 2.79 2.69 1uf3E1 ASN 86 HD21 0.03 -0.09 -0.06 -0.04 7.03 6.88 1uf3E1 ASN 86 HD22 0.05 -0.05 -0.06 -0.04 7.74 7.63 1uf3E1 VAL 87 H -0.09 0.51 -0.12 -0.55 8.24 7.99 1uf3E1 VAL 87 HA 0.07 0.02 0.54 -0.75 4.13 4.00 1uf3E1 VAL 87 HB 0.01 -0.06 0.05 -0.04 2.12 2.08 1uf3E1 VAL 87 HG13 -0.35 0.05 0.01 -0.04 0.97 0.64 1uf3E1 VAL 87 HG23 0.05 0.01 -0.07 -0.04 0.95 0.90 1uf3E1 GLU 88 H -0.09 0.57 -0.12 -0.55 8.60 8.41 1uf3E1 GLU 88 HA 0.02 0.24 0.27 -0.75 4.29 4.07 1uf3E1 GLU 88 HB2 -0.07 0.03 0.07 -0.04 2.09 2.08 1uf3E1 GLU 88 HB3 -0.04 -0.03 0.00 -0.04 1.99 1.89 1uf3E1 GLU 88 HG2 -0.01 0.18 0.07 -0.04 2.34 2.53 1uf3E1 GLU 88 HG3 -0.05 -0.06 0.01 -0.04 2.34 2.21 1uf3E1 LEU 89 H -0.02 0.32 -0.44 -0.55 8.37 7.68 1uf3E1 LEU 89 HA -0.03 0.01 0.34 -0.75 4.35 3.92 1uf3E1 LEU 89 HB2 -0.01 0.12 0.12 -0.04 1.64 1.83 1uf3E1 LEU 89 HB3 -0.02 -0.08 -0.02 -0.04 1.64 1.48 1uf3E1 LEU 89 HG -0.02 0.31 0.06 -0.04 1.64 1.95 1uf3E1 LEU 89 HD13 -0.01 -0.03 0.01 -0.04 0.93 0.86 1uf3E1 LEU 89 HD23 -0.02 -0.03 0.00 -0.04 0.89 0.80 1uf3E1 VAL 90 H -0.04 0.22 -0.14 -0.55 8.24 7.74 1uf3E1 VAL 90 HA -0.11 0.17 0.89 -0.75 4.13 4.33 1uf3E1 VAL 90 HB -0.22 -0.03 0.13 -0.04 2.12 1.97 1uf3E1 VAL 90 HG13 -0.05 -0.02 -0.04 -0.04 0.97 0.81 1uf3E1 VAL 90 HG23 -0.17 0.02 -0.04 -0.04 0.95 0.71 1uf3E1 HIS 91 H -0.01 0.27 -0.32 -0.55 8.41 7.81 1uf3E1 HIS 91 HA -0.03 0.12 0.78 -0.75 4.63 4.75 1uf3E1 HIS 91 HB2 -0.03 0.20 0.10 -0.04 3.26 3.50 1uf3E1 HIS 91 HB3 -0.04 -0.05 0.12 -0.04 3.20 3.19 1uf3E1 HIS 91 HD2 -0.19 0.00 0.06 -0.04 6.97 6.80 1uf3E1 HIS 91 HE1 -0.02 -0.09 -0.05 -0.04 7.75 7.55 1uf3E1 PRO 92 HA 0.01 0.14 0.45 -0.51 4.44 4.53 1uf3E1 PRO 92 HB2 0.01 -0.04 0.02 -0.04 2.28 2.23 1uf3E1 PRO 92 HB3 -0.01 0.07 0.09 -0.04 2.02 2.13 1uf3E1 PRO 92 HG2 0.01 -0.01 -0.04 -0.04 2.03 1.95 1uf3E1 PRO 92 HG3 -0.01 -0.00 -0.00 -0.04 2.03 1.97 1uf3E1 PRO 92 HD2 -0.04 0.15 -0.09 -0.04 3.68 3.66 1uf3E1 PRO 92 HD3 -0.06 0.12 -0.53 -0.04 3.65 3.14 1uf3E1 GLU 93 H 0.05 0.07 -0.49 -0.55 8.60 7.68 1uf3E1 GLU 93 HA 0.07 0.09 0.35 -0.75 4.29 4.04 1uf3E1 GLU 93 HB2 0.02 -0.03 -0.13 -0.04 2.09 1.90 1uf3E1 GLU 93 HB3 0.04 -0.03 -0.08 -0.04 1.99 1.88 1uf3E1 GLU 93 HG2 0.04 0.12 -0.09 -0.04 2.34 2.37 1uf3E1 GLU 93 HG3 0.02 -0.03 -0.37 -0.04 2.34 1.92 1uf3E1 ARG 95 HA -0.20 -0.17 0.29 -0.75 4.34 3.50 1uf3E1 ARG 95 HB2 -0.05 0.07 -0.22 -0.04 1.90 1.66 1uf3E1 ARG 95 HB3 -0.09 0.00 -0.05 -0.04 1.80 1.62 1uf3E1 ARG 95 HG2 -0.18 -0.02 -0.19 -0.04 1.67 1.25 1uf3E1 ARG 95 HG3 -0.23 -0.07 -0.61 -0.04 1.67 0.72 1uf3E1 ARG 95 HD2 -0.18 0.02 -0.01 -0.04 3.22 3.01 1uf3E1 ARG 95 HD3 -0.13 -0.00 0.00 -0.04 3.22 3.05 1uf3E1 ASN 96 H -0.30 0.11 0.08 -0.55 8.53 7.87 1uf3E1 ASN 96 HA -0.47 0.10 0.63 -0.75 4.76 4.27 1uf3E1 ASN 96 HB2 0.08 -0.04 0.05 -0.04 2.88 2.93 1uf3E1 ASN 96 HB3 -0.13 0.03 0.15 -0.04 2.79 2.80 1uf3E1 ASN 96 HD21 0.10 0.01 -0.05 -0.04 7.03 7.05 1uf3E1 ASN 96 HD22 -0.05 0.04 -0.01 -0.04 7.74 7.67 1uf3E1 VAL 97 H -0.13 0.54 0.25 -0.55 8.24 8.35 1uf3E1 VAL 97 HA -0.18 0.28 0.77 -0.75 4.13 4.25 1uf3E1 VAL 97 HB -0.21 -0.01 -0.01 -0.04 2.12 1.84 1uf3E1 VAL 97 HG13 -0.28 0.06 -0.35 -0.04 0.97 0.37 1uf3E1 VAL 97 HG23 -0.18 -0.00 -0.24 -0.04 0.95 0.49 1uf3E1 HIS 98 H 0.09 0.09 -0.11 -0.55 8.41 7.94 1uf3E1 HIS 98 HA -0.12 0.03 0.34 -0.75 4.63 4.12 1uf3E1 HIS 98 HB2 0.00 -0.07 0.18 -0.04 3.26 3.33 1uf3E1 HIS 98 HB3 0.04 0.04 0.14 -0.04 3.20 3.38 1uf3E1 HIS 98 HD2 -0.06 0.01 -0.04 -0.04 6.97 6.83 1uf3E1 HIS 98 HE1 -0.34 0.17 -0.13 -0.04 7.75 7.40 1uf3E1 GLU 99 H -0.28 0.70 0.51 -0.55 8.60 8.98 1uf3E1 GLU 99 HA -0.31 0.01 0.44 -0.75 4.29 3.67 1uf3E1 GLU 99 HB2 -0.31 0.23 0.26 -0.04 2.09 2.23 1uf3E1 GLU 99 HB3 -0.26 -0.03 0.23 -0.04 1.99 1.88 1uf3E1 GLU 99 HG2 -0.65 -0.01 0.01 -0.04 2.34 1.65 1uf3E1 GLU 99 HG3 -1.43 -0.16 -0.42 -0.04 2.34 0.29 1uf3E1 THR 100 H -0.17 0.42 -0.41 -0.55 8.28 7.56 1uf3E1 THR 100 HA -0.04 0.14 0.68 -0.75 4.39 4.41 1uf3E1 THR 100 HB -0.13 0.01 -0.24 -0.04 4.32 3.92 1uf3E1 THR 100 HG23 -0.17 -0.01 -0.19 -0.04 1.22 0.81 1uf3E1 PHE 101 H -0.49 0.26 0.23 -0.55 8.34 7.79 1uf3E1 PHE 101 HA -0.30 0.28 0.91 -0.75 4.62 4.76 1uf3E1 PHE 101 HB2 -0.41 0.07 0.10 -0.04 3.15 2.87 1uf3E1 PHE 101 HB3 -0.30 -0.00 -0.29 -0.04 3.06 2.43 1uf3E1 PHE 101 HD2 -0.49 -0.01 -0.20 -0.04 7.28 6.54 1uf3E1 PHE 101 HE2 -0.16 -0.03 -0.08 -0.04 7.38 7.08 1uf3E1 PHE 101 HZ -0.05 -0.03 -0.05 -0.04 7.32 7.15 1uf3E1 THR 102 H -0.26 0.62 0.40 -0.55 8.28 8.49 1uf3E1 THR 102 HA -0.38 0.04 0.53 -0.75 4.39 3.83 1uf3E1 THR 102 HB -0.27 0.07 -0.21 -0.04 4.32 3.87 1uf3E1 THR 102 HG23 -0.32 0.01 -0.24 -0.04 1.22 0.63 1uf3E1 PHE 103 H 0.11 0.17 0.18 -0.55 8.34 8.24 1uf3E1 PHE 103 HA -0.03 0.38 1.23 -0.75 4.62 5.44 1uf3E1 PHE 103 HB2 0.05 -0.04 0.11 -0.04 3.15 3.22 1uf3E1 PHE 103 HB3 0.05 0.02 -0.02 -0.04 3.06 3.07 1uf3E1 PHE 103 HD2 -0.10 0.03 -0.12 -0.04 7.28 7.04 1uf3E1 PHE 103 HE2 -0.84 0.00 -0.11 -0.04 7.38 6.40 1uf3E1 PHE 103 HZ -0.52 -0.01 -0.08 -0.04 7.32 6.67 1uf3E1 TRP 104 H 0.36 0.61 0.36 -0.55 7.97 8.75 1uf3E1 TRP 104 HA 0.11 0.18 0.87 -0.75 4.62 5.03 1uf3E1 TRP 104 HB2 0.17 -0.02 0.06 -0.04 3.23 3.40 1uf3E1 TRP 104 HB3 0.12 0.06 0.01 -0.04 3.23 3.37 1uf3E1 TRP 104 HD1 0.05 0.14 -0.15 -0.04 7.22 7.22 1uf3E1 TRP 104 HE1 -0.01 0.11 -0.17 -0.04 10.20 10.10 1uf3E1 TRP 104 HE3 -0.06 -0.01 -0.15 -0.04 7.59 7.33 1uf3E1 TRP 104 HZ2 -0.00 0.02 -0.33 -0.04 7.44 7.08 1uf3E1 TRP 104 HZ3 -0.04 -0.05 -0.22 -0.04 7.13 6.77 1uf3E1 TRP 104 HH2 0.01 0.03 -0.24 -0.04 7.19 6.94 1uf3E1 ARG 105 H 0.23 0.20 0.10 -0.55 8.46 8.44 1uf3E1 ARG 105 HA 0.17 -0.02 0.37 -0.75 4.34 4.11 1uf3E1 ARG 105 HB2 0.10 0.06 0.01 -0.04 1.90 2.02 1uf3E1 ARG 105 HB3 0.10 0.12 0.04 -0.04 1.80 2.02 1uf3E1 ARG 105 HG2 0.06 -0.01 -0.77 -0.04 1.67 0.92 1uf3E1 ARG 105 HG3 0.11 -0.09 -0.35 -0.04 1.67 1.29 1uf3E1 ARG 105 HD2 0.08 -0.07 -0.02 -0.04 3.22 3.17 1uf3E1 ARG 105 HD3 0.06 0.07 -0.08 -0.04 3.22 3.23 1uf3E1 GLY 106 H 0.13 0.10 0.10 -0.55 8.43 8.21 1uf3E1 GLY 106 HA2 0.17 -0.03 0.40 -0.51 4.01 4.04 1uf3E1 GLY 106 HA3 0.11 0.16 0.32 -0.51 4.01 4.09 1uf3E1 PRO 107 HA 0.15 0.19 0.39 -0.51 4.44 4.66 1uf3E1 PRO 107 HB2 0.25 0.05 -0.02 -0.04 2.28 2.53 1uf3E1 PRO 107 HB3 0.10 -0.05 0.08 -0.04 2.02 2.11 1uf3E1 PRO 107 HG2 0.12 0.07 0.11 -0.04 2.03 2.30 1uf3E1 PRO 107 HG3 0.07 0.02 0.09 -0.04 2.03 2.17 1uf3E1 PRO 107 HD2 -0.07 0.12 0.45 -0.04 3.68 4.14 1uf3E1 PRO 107 HD3 -0.01 0.03 0.15 -0.04 3.65 3.78 1uf3E1 TYR 108 H 0.36 0.49 0.22 -0.55 8.29 8.81 1uf3E1 TYR 108 HA 0.17 0.31 0.80 -0.75 4.56 5.09 1uf3E1 TYR 108 HB2 0.24 -0.09 0.01 -0.04 3.06 3.17 1uf3E1 TYR 108 HB3 0.08 0.02 -0.10 -0.04 2.98 2.93 1uf3E1 TYR 108 HD2 0.16 0.03 -0.23 -0.04 7.15 7.07 1uf3E1 TYR 108 HE2 0.09 -0.03 -0.00 -0.04 6.85 6.87 1uf3E1 LEU 109 H 0.14 0.65 0.18 -0.55 8.37 8.79 1uf3E1 LEU 109 HA -0.31 0.15 0.81 -0.75 4.35 4.24 1uf3E1 LEU 109 HB2 -0.09 -0.03 -0.05 -0.04 1.64 1.42 1uf3E1 LEU 109 HB3 -0.01 0.03 0.01 -0.04 1.64 1.64 1uf3E1 LEU 109 HG -0.21 -0.02 -0.21 -0.04 1.64 1.15 1uf3E1 LEU 109 HD13 -0.85 0.02 -0.08 -0.04 0.93 -0.02 1uf3E1 LEU 109 HD23 -0.16 -0.01 -0.09 -0.04 0.89 0.60 1uf3E1 VAL 110 H -0.35 0.75 0.41 -0.55 8.24 8.50 1uf3E1 VAL 110 HA -0.26 0.27 0.94 -0.75 4.13 4.33 1uf3E1 VAL 110 HB -0.69 -0.01 0.06 -0.04 2.12 1.44 1uf3E1 VAL 110 HG13 -0.61 -0.01 -0.14 -0.04 0.97 0.17 1uf3E1 VAL 110 HG23 -1.17 0.01 -0.16 -0.04 0.95 -0.41 1uf3E1 ALA 111 H -0.17 0.67 0.48 -0.55 8.40 8.84 1uf3E1 ALA 111 HA -0.23 0.21 0.87 -0.75 4.34 4.45 1uf3E1 ALA 111 HB3 -0.27 -0.01 -0.03 -0.04 1.41 1.06 1uf3E1 GLY 112 H -0.27 0.56 0.37 -0.55 8.43 8.54 1uf3E1 GLY 112 HA2 -0.55 0.10 0.79 -0.51 4.01 3.84 1uf3E1 GLY 112 HA3 -0.25 -0.02 0.30 -0.51 4.01 3.53 1uf3E1 VAL 113 H -0.11 0.62 0.25 -0.55 8.24 8.44 1uf3E1 VAL 113 HA 0.01 -0.00 0.82 -0.75 4.13 4.21 1uf3E1 VAL 113 HB 0.30 -0.02 0.20 -0.04 2.12 2.56 1uf3E1 VAL 113 HG13 -0.06 0.01 -0.07 -0.04 0.97 0.81 1uf3E1 VAL 113 HG23 -0.13 0.01 -0.08 -0.04 0.95 0.70 1uf3E1 GLY 114 H 0.56 0.04 0.07 -0.55 8.43 8.56 1uf3E1 GLY 114 HA2 0.08 0.05 0.58 -0.51 4.01 4.21 1uf3E1 GLY 114 HA3 -0.14 0.04 0.39 -0.51 4.01 3.79 1uf3E1 GLY 115 H -0.13 0.44 0.15 -0.55 8.43 8.34 1uf3E1 GLY 115 HA2 -0.20 -0.14 -0.10 -0.51 4.01 3.06 1uf3E1 GLY 115 HA3 -0.04 0.12 0.25 -0.51 4.01 3.83 1uf3E1 GLU 116 H -0.15 0.66 0.31 -0.55 8.60 8.87 1uf3E1 GLU 116 HA 0.02 0.05 0.65 -0.75 4.29 4.26 1uf3E1 GLU 116 HB2 -0.08 -0.03 0.13 -0.04 2.09 2.07 1uf3E1 GLU 116 HB3 -0.11 0.04 0.30 -0.04 1.99 2.18 1uf3E1 GLU 116 HG2 -0.02 -0.03 -0.52 -0.04 2.34 1.72 1uf3E1 GLU 116 HG3 -0.00 0.02 -0.07 -0.04 2.34 2.24 1uf3E1 ILE 117 H 0.04 0.12 0.15 -0.55 8.25 8.01 1uf3E1 ILE 117 HA 0.04 0.35 0.92 -0.75 4.18 4.73 1uf3E1 ILE 117 HB -0.03 -0.11 0.20 -0.04 1.89 1.90 1uf3E1 ILE 117 HG12 0.05 0.03 -0.08 -0.04 1.49 1.45 1uf3E1 ILE 117 HG13 0.08 0.06 -0.22 -0.04 1.21 1.10 1uf3E1 ILE 117 HG23 -0.04 -0.00 -0.17 -0.04 0.93 0.68 1uf3E1 ILE 117 HD13 -0.08 0.01 0.03 -0.04 0.88 0.79 1uf3E1 ALA 118 H -0.01 0.49 0.05 -0.55 8.40 8.38 1uf3E1 ALA 118 HA 0.01 0.08 0.74 -0.75 4.34 4.41 1uf3E1 ALA 118 HB3 -0.01 0.01 -0.04 -0.04 1.41 1.33 1uf3E1 ASP 119 H 0.03 0.14 0.17 -0.55 8.40 8.19 1uf3E1 ASP 119 HA 0.05 0.00 0.44 -0.75 4.63 4.37 1uf3E1 ASP 119 HB2 0.04 -0.03 0.17 -0.04 2.71 2.85 1uf3E1 ASP 119 HB3 0.05 0.04 0.03 -0.04 2.70 2.78 1uf3E1 GLU 120 H 0.05 0.09 -0.09 -0.55 8.60 8.10 1uf3E1 GLU 120 HA 0.14 0.14 0.68 -0.75 4.29 4.50 1uf3E1 GLU 120 HB2 0.08 -0.23 0.23 -0.04 2.09 2.13 1uf3E1 GLU 120 HB3 0.09 0.10 0.07 -0.04 1.99 2.21 1uf3E1 GLU 120 HG2 0.05 -0.13 -0.19 -0.04 2.34 2.03 1uf3E1 GLU 120 HG3 0.04 0.02 -0.06 -0.04 2.34 2.30 1uf3E1 GLY 121 H 0.09 0.09 0.11 -0.55 8.43 8.18 1uf3E1 GLY 121 HA2 0.06 0.00 0.36 -0.51 4.01 3.92 1uf3E1 GLY 121 HA3 0.04 0.15 0.60 -0.51 4.01 4.30 1uf3E1 GLU 122 H 0.05 0.07 0.13 -0.55 8.60 8.30 1uf3E1 GLU 122 HA 0.13 0.14 0.61 -0.75 4.29 4.41 1uf3E1 GLU 122 HB2 0.04 -0.04 0.06 -0.04 2.09 2.11 1uf3E1 GLU 122 HB3 0.06 0.13 0.10 -0.04 1.99 2.24 1uf3E1 GLU 122 HG2 0.06 -0.12 0.05 -0.04 2.34 2.29 1uf3E1 GLU 122 HG3 0.05 0.02 0.04 -0.04 2.34 2.40 1uf3E1 PRO 123 HA -0.10 0.28 0.62 -0.51 4.44 4.72 1uf3E1 PRO 123 HB2 0.02 -0.04 0.02 -0.04 2.28 2.24 1uf3E1 PRO 123 HB3 0.00 0.06 0.19 -0.04 2.02 2.22 1uf3E1 PRO 123 HG2 0.09 0.03 0.11 -0.04 2.03 2.22 1uf3E1 PRO 123 HG3 -0.04 0.04 0.13 -0.04 2.03 2.12 1uf3E1 PRO 123 HD2 0.09 0.07 0.24 -0.04 3.68 4.04 1uf3E1 PRO 123 HD3 0.17 0.09 0.28 -0.04 3.65 4.15 1uf3E1 GLU 124 H -0.26 0.73 0.43 -0.55 8.60 8.95 1uf3E1 GLU 124 HA -0.04 0.08 0.88 -0.75 4.29 4.45 1uf3E1 GLU 124 HB2 -0.06 0.11 -0.13 -0.04 2.09 1.97 1uf3E1 GLU 124 HB3 -0.14 -0.03 0.04 -0.04 1.99 1.81 1uf3E1 GLU 124 HG2 -0.05 0.05 -0.05 -0.04 2.34 2.25 1uf3E1 GLU 124 HG3 -0.09 0.08 -0.09 -0.04 2.34 2.20 1uf3E1 GLU 125 H -0.05 0.00 0.27 -0.55 8.60 8.27 1uf3E1 GLU 125 HA -0.28 0.30 1.00 -0.75 4.29 4.56 1uf3E1 GLU 125 HB2 -0.33 0.01 0.05 -0.04 2.09 1.78 1uf3E1 GLU 125 HB3 -0.42 -0.13 0.23 -0.04 1.99 1.63 1uf3E1 GLU 125 HG2 -0.22 0.12 -0.02 -0.04 2.34 2.17 1uf3E1 GLU 125 HG3 -0.10 -0.03 -0.33 -0.04 2.34 1.84 1uf3E1 HIS 126 H 0.01 -0.05 0.26 -0.55 8.41 8.09 1uf3E1 HIS 126 HA -0.02 0.17 1.20 -0.75 4.63 5.22 1uf3E1 HIS 126 HB2 0.01 -0.03 0.20 -0.04 3.26 3.40 1uf3E1 HIS 126 HB3 0.03 0.10 0.06 -0.04 3.20 3.34 1uf3E1 HIS 126 HD2 0.14 0.02 0.06 -0.04 6.97 7.14 1uf3E1 HIS 126 HE1 0.19 0.06 -0.01 -0.04 7.75 7.95 1uf3E1 GLU 127 H 0.05 0.03 0.18 -0.55 8.60 8.31 1uf3E1 GLU 127 HA 0.01 0.19 0.55 -0.75 4.29 4.29 1uf3E1 GLU 127 HB2 -0.01 -0.04 0.07 -0.04 2.09 2.07 1uf3E1 GLU 127 HB3 -0.01 0.04 0.09 -0.04 1.99 2.07 1uf3E1 GLU 127 HG2 0.03 -0.07 0.05 -0.04 2.34 2.31 1uf3E1 GLU 127 HG3 0.01 0.03 0.03 -0.04 2.34 2.37 1uf3E1 ALA 128 H -0.07 0.04 -0.29 -0.55 8.40 7.53 1uf3E1 ALA 128 HA -0.11 0.16 0.26 -0.75 4.34 3.90 1uf3E1 ALA 128 HB3 -0.10 0.05 -0.10 -0.04 1.41 1.22 1uf3E1 LEU 129 H -0.20 0.60 0.14 -0.55 8.37 8.36 1uf3E1 LEU 129 HA -0.38 0.30 0.97 -0.75 4.35 4.48 1uf3E1 LEU 129 HB2 -0.26 -0.12 0.10 -0.04 1.64 1.33 1uf3E1 LEU 129 HB3 -0.29 0.04 -0.04 -0.04 1.64 1.31 1uf3E1 LEU 129 HG -0.24 -0.06 -0.48 -0.04 1.64 0.83 1uf3E1 LEU 129 HD13 -0.33 0.03 -0.10 -0.04 0.93 0.48 1uf3E1 LEU 129 HD23 -0.25 0.02 -0.15 -0.04 0.89 0.46 1uf3E1 ARG 130 H -0.51 0.80 0.29 -0.55 8.46 8.49 1uf3E1 ARG 130 HA -0.28 0.18 1.01 -0.75 4.34 4.50 1uf3E1 ARG 130 HB2 -0.17 -0.07 -0.14 -0.04 1.90 1.47 1uf3E1 ARG 130 HB3 -0.18 -0.01 0.09 -0.04 1.80 1.66 1uf3E1 ARG 130 HG2 -0.11 0.06 -0.06 -0.04 1.67 1.52 1uf3E1 ARG 130 HG3 -0.10 -0.05 -0.01 -0.04 1.67 1.46 1uf3E1 ARG 130 HD2 -0.06 0.11 -0.15 -0.04 3.22 3.09 1uf3E1 ARG 130 HD3 -0.04 -0.06 -0.07 -0.04 3.22 3.01 1uf3E1 TYR 131 H -0.11 0.86 0.33 -0.55 8.29 8.81 1uf3E1 TYR 131 HA -0.16 0.17 1.07 -0.75 4.56 4.89 1uf3E1 TYR 131 HB2 -0.10 0.01 0.03 -0.04 3.06 2.95 1uf3E1 TYR 131 HB3 -0.21 0.02 -0.04 -0.04 2.98 2.71 1uf3E1 TYR 131 HD2 -0.10 0.09 -0.10 -0.04 7.15 7.00 1uf3E1 TYR 131 HE2 -0.06 -0.03 -0.18 -0.04 6.85 6.54 1uf3E1 PRO 132 HA -0.03 0.27 0.39 -0.51 4.44 4.56 1uf3E1 PRO 132 HB2 0.03 -0.12 -0.02 -0.04 2.28 2.13 1uf3E1 PRO 132 HB3 0.06 0.32 -0.21 -0.04 2.02 2.14 1uf3E1 PRO 132 HG2 -1.02 -0.16 0.05 -0.04 2.03 0.85 1uf3E1 PRO 132 HG3 -0.01 0.12 0.04 -0.04 2.03 2.14 1uf3E1 PRO 132 HD2 -0.18 0.06 0.22 -0.04 3.68 3.74 1uf3E1 PRO 132 HD3 -0.08 0.21 -0.27 -0.04 3.65 3.47 1uf3E1 ALA 133 H 0.03 0.52 0.18 -0.55 8.40 8.58 1uf3E1 ALA 133 HA -0.01 0.02 0.32 -0.75 4.34 3.91 1uf3E1 ALA 133 HB3 0.09 0.01 0.11 -0.04 1.41 1.59 1uf3E1 TRP 134 H 0.25 0.15 -0.16 -0.55 7.97 7.67 1uf3E1 TRP 134 HA 0.08 0.07 0.33 -0.75 4.62 4.35 1uf3E1 TRP 134 HB2 0.04 0.05 0.06 -0.04 3.23 3.34 1uf3E1 TRP 134 HB3 0.04 0.01 0.10 -0.04 3.23 3.33 1uf3E1 TRP 134 HD1 0.02 -0.02 0.02 -0.04 7.22 7.21 1uf3E1 TRP 134 HE1 0.02 0.05 0.00 -0.04 10.20 10.23 1uf3E1 TRP 134 HE3 -0.03 -0.01 -0.28 -0.04 7.59 7.23 1uf3E1 TRP 134 HZ2 0.00 -0.00 0.01 -0.04 7.44 7.41 1uf3E1 TRP 134 HZ3 -0.22 0.03 -0.05 -0.04 7.13 6.85 1uf3E1 TRP 134 HH2 -0.05 0.01 -0.01 -0.04 7.19 7.10 1uf3E1 VAL 135 H -0.84 0.33 -0.43 -0.55 8.24 6.75 1uf3E1 VAL 135 HA -0.50 0.06 0.44 -0.75 4.13 3.37 1uf3E1 VAL 135 HB -0.52 0.20 0.07 -0.04 2.12 1.83 1uf3E1 VAL 135 HG13 -0.35 -0.00 -0.13 -0.04 0.97 0.45 1uf3E1 VAL 135 HG23 -1.76 -0.02 0.03 -0.04 0.95 -0.85 1uf3E1 ALA 136 H -0.17 0.31 -0.11 -0.55 8.40 7.89 1uf3E1 ALA 136 HA -0.15 0.05 0.40 -0.75 4.34 3.87 1uf3E1 ALA 136 HB3 -0.06 0.02 0.04 -0.04 1.41 1.37 1uf3E1 GLU 137 H 0.06 0.54 -0.14 -0.55 8.60 8.50 1uf3E1 GLU 137 HA 0.08 0.05 0.38 -0.75 4.29 4.05 1uf3E1 GLU 137 HB2 0.19 -0.04 0.03 -0.04 2.09 2.24 1uf3E1 GLU 137 HB3 0.23 0.06 0.08 -0.04 1.99 2.31 1uf3E1 GLU 137 HG2 0.25 0.01 -0.18 -0.04 2.34 2.38 1uf3E1 GLU 137 HG3 0.22 0.01 -0.00 -0.04 2.34 2.52 1uf3E1 TYR 138 H 0.22 0.41 -0.26 -0.55 8.29 8.11 1uf3E1 TYR 138 HA 0.11 -0.00 0.39 -0.75 4.56 4.30 1uf3E1 TYR 138 HB2 0.25 0.06 0.16 -0.04 3.06 3.48 1uf3E1 TYR 138 HB3 0.04 0.09 0.15 -0.04 2.98 3.22 1uf3E1 TYR 138 HD2 0.10 0.01 -0.04 -0.04 7.15 7.18 1uf3E1 TYR 138 HE2 0.08 -0.01 -0.01 -0.04 6.85 6.86 1uf3E1 ARG 139 H -0.01 0.45 -0.20 -0.55 8.46 8.15 1uf3E1 ARG 139 HA -0.13 0.04 0.40 -0.75 4.34 3.89 1uf3E1 ARG 139 HB2 -0.19 0.09 0.16 -0.04 1.90 1.92 1uf3E1 ARG 139 HB3 -0.22 -0.01 0.11 -0.04 1.80 1.64 1uf3E1 ARG 139 HG2 -0.19 0.31 0.12 -0.04 1.67 1.87 1uf3E1 ARG 139 HG3 -0.34 -0.11 0.08 -0.04 1.67 1.25 1uf3E1 ARG 139 HD2 -0.16 0.08 0.10 -0.04 3.22 3.20 1uf3E1 ARG 139 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.13 1uf3E1 LEU 140 H -0.14 0.37 -0.17 -0.55 8.37 7.89 1uf3E1 LEU 140 HA -0.36 0.12 0.54 -0.75 4.35 3.90 1uf3E1 LEU 140 HB2 -0.20 0.04 0.04 -0.04 1.64 1.47 1uf3E1 LEU 140 HB3 -0.84 -0.01 0.05 -0.04 1.64 0.80 1uf3E1 LEU 140 HG -0.27 0.08 0.00 -0.04 1.64 1.40 1uf3E1 LEU 140 HD13 -0.31 -0.02 -0.09 -0.04 0.93 0.48 1uf3E1 LEU 140 HD23 -0.77 0.00 -0.14 -0.04 0.89 -0.06 1uf3E1 LYS 141 H -0.09 0.41 -0.30 -0.55 8.42 7.88 1uf3E1 LYS 141 HA -0.00 0.04 0.36 -0.75 4.32 3.95 1uf3E1 LYS 141 HB2 0.27 -0.07 0.09 -0.04 1.87 2.12 1uf3E1 LYS 141 HB3 0.09 0.13 0.12 -0.04 1.79 2.09 1uf3E1 LYS 141 HG2 -0.31 0.25 0.03 -0.04 1.46 1.39 1uf3E1 LYS 141 HG3 -0.05 -0.03 -0.38 -0.04 1.46 0.96 1uf3E1 LYS 141 HD2 0.11 -0.04 -0.02 -0.04 1.69 1.69 1uf3E1 LYS 141 HD3 0.06 -0.04 0.00 -0.04 1.68 1.66 1uf3E1 LYS 141 HE2 -0.43 0.03 -0.02 -0.04 2.99 2.53 1uf3E1 LYS 141 HE3 -0.04 -0.00 -0.06 -0.04 2.99 2.85 1uf3E1 ALA 142 H -0.19 0.33 -0.51 -0.55 8.40 7.49 1uf3E1 ALA 142 HA -0.08 0.00 0.35 -0.75 4.34 3.85 1uf3E1 ALA 142 HB3 -0.15 0.03 0.05 -0.04 1.41 1.30 1uf3E1 LEU 143 H -0.29 0.46 -0.35 -0.55 8.37 7.64 1uf3E1 LEU 143 HA -0.30 0.01 0.38 -0.75 4.35 3.68 1uf3E1 LEU 143 HB2 -0.46 0.10 0.04 -0.04 1.64 1.28 1uf3E1 LEU 143 HB3 -0.27 -0.01 0.03 -0.04 1.64 1.35 1uf3E1 LEU 143 HG -0.37 0.02 0.08 -0.04 1.64 1.33 1uf3E1 LEU 143 HD13 -0.42 -0.01 -0.04 -0.04 0.93 0.42 1uf3E1 LEU 143 HD23 -0.36 -0.01 -0.12 -0.04 0.89 0.36 1uf3E1 TRP 144 H -0.15 0.35 -0.33 -0.55 7.97 7.29 1uf3E1 TRP 144 HA 0.05 0.08 0.32 -0.75 4.62 4.31 1uf3E1 TRP 144 HB2 0.00 0.09 0.05 -0.04 3.23 3.33 1uf3E1 TRP 144 HB3 0.00 -0.07 0.04 -0.04 3.23 3.17 1uf3E1 TRP 144 HD1 0.01 0.01 0.09 -0.04 7.22 7.30 1uf3E1 TRP 144 HE1 -0.09 -0.07 -0.04 -0.04 10.20 9.96 1uf3E1 TRP 144 HE3 0.02 0.03 0.01 -0.04 7.59 7.62 1uf3E1 TRP 144 HZ2 -0.59 -0.09 -0.22 -0.04 7.44 6.50 1uf3E1 TRP 144 HZ3 -0.01 0.03 -0.00 -0.04 7.13 7.11 1uf3E1 TRP 144 HH2 -0.21 0.33 -0.06 -0.04 7.19 7.20 1uf3E1 GLU 145 H 0.08 0.35 -0.55 -0.55 8.60 7.93 1uf3E1 GLU 145 HA 0.10 -0.01 0.42 -0.75 4.29 4.04 1uf3E1 GLU 145 HB2 -0.02 0.20 0.06 -0.04 2.09 2.28 1uf3E1 GLU 145 HB3 0.03 -0.09 0.01 -0.04 1.99 1.89 1uf3E1 GLU 145 HG2 0.06 0.01 0.01 -0.04 2.34 2.38 1uf3E1 GLU 145 HG3 0.01 -0.04 0.04 -0.04 2.34 2.31 1uf3E1 LEU 146 H 0.03 0.57 -0.19 -0.55 8.37 8.23 1uf3E1 LEU 146 HA 0.15 0.00 0.72 -0.75 4.35 4.47 1uf3E1 LEU 146 HB2 -0.00 0.11 0.11 -0.04 1.64 1.81 1uf3E1 LEU 146 HB3 0.20 -0.03 -0.03 -0.04 1.64 1.74 1uf3E1 LEU 146 HG -0.21 0.00 -0.05 -0.04 1.64 1.34 1uf3E1 LEU 146 HD13 -0.76 -0.01 -0.07 -0.04 0.93 0.05 1uf3E1 LEU 146 HD23 0.03 0.01 -0.13 -0.04 0.89 0.76 1uf3E1 LYS 147 H 0.20 0.10 0.12 -0.55 8.42 8.28 1uf3E1 LYS 147 HA 0.13 0.22 0.89 -0.75 4.32 4.80 1uf3E1 LYS 147 HB2 0.00 -0.03 0.05 -0.04 1.87 1.85 1uf3E1 LYS 147 HB3 0.01 -0.03 0.01 -0.04 1.79 1.74 1uf3E1 LYS 147 HG2 0.08 0.08 -0.03 -0.04 1.46 1.55 1uf3E1 LYS 147 HG3 0.04 -0.06 -0.01 -0.04 1.46 1.39 1uf3E1 LYS 147 HD2 0.06 -0.08 -0.05 -0.04 1.69 1.58 1uf3E1 LYS 147 HD3 0.12 0.16 -0.45 -0.04 1.68 1.47 1uf3E1 LYS 147 HE2 0.09 0.16 -0.10 -0.04 2.99 3.09 1uf3E1 LYS 147 HE3 0.05 -0.12 -0.03 -0.04 2.99 2.85 1uf3E1 ASP 148 H 0.04 0.15 0.15 -0.55 8.40 8.20 1uf3E1 ASP 148 HA -0.01 0.04 0.32 -0.75 4.63 4.22 1uf3E1 ASP 148 HB2 -0.23 0.11 0.03 -0.04 2.71 2.58 1uf3E1 ASP 148 HB3 -0.10 -0.01 0.15 -0.04 2.70 2.70 1uf3E1 TYR 149 H 0.16 0.16 -0.19 -0.55 8.29 7.86 1uf3E1 TYR 149 HA 0.01 0.27 0.95 -0.75 4.56 5.03 1uf3E1 TYR 149 HB2 0.10 -0.02 -0.11 -0.04 3.06 2.98 1uf3E1 TYR 149 HB3 0.13 0.02 -0.12 -0.04 2.98 2.96 1uf3E1 TYR 149 HD2 0.09 -0.01 -0.29 -0.04 7.15 6.90 1uf3E1 TYR 149 HE2 -0.10 -0.11 -0.05 -0.04 6.85 6.55 1uf3E1 PRO 150 HA 0.06 0.11 0.70 -0.51 4.44 4.79 1uf3E1 PRO 150 HB2 0.12 0.01 0.06 -0.04 2.28 2.43 1uf3E1 PRO 150 HB3 0.03 0.02 0.12 -0.04 2.02 2.15 1uf3E1 PRO 150 HG2 -0.22 0.06 0.28 -0.04 2.03 2.11 1uf3E1 PRO 150 HG3 -0.19 0.03 0.12 -0.04 2.03 1.95 1uf3E1 PRO 150 HD2 0.04 0.14 0.25 -0.04 3.68 4.07 1uf3E1 PRO 150 HD3 -0.02 0.12 0.06 -0.04 3.65 3.76 1uf3E1 LYS 151 H -0.01 0.14 0.26 -0.55 8.42 8.26 1uf3E1 LYS 151 HA 0.00 0.31 1.07 -0.75 4.32 4.95 1uf3E1 LYS 151 HB2 -0.35 -0.05 0.07 -0.04 1.87 1.50 1uf3E1 LYS 151 HB3 -0.29 0.02 -0.03 -0.04 1.79 1.45 1uf3E1 LYS 151 HG2 -0.02 0.00 -0.09 -0.04 1.46 1.32 1uf3E1 LYS 151 HG3 0.01 0.06 -0.22 -0.04 1.46 1.27 1uf3E1 LYS 151 HD2 -0.07 0.19 -0.04 -0.04 1.69 1.72 1uf3E1 LYS 151 HD3 -0.06 -0.08 -0.08 -0.04 1.68 1.41 1uf3E1 LYS 151 HE2 -0.07 -0.06 -0.08 -0.04 2.99 2.74 1uf3E1 LYS 151 HE3 0.05 0.06 -0.04 -0.04 2.99 3.02 1uf3E1 ILE 152 H -0.06 0.69 0.32 -0.55 8.25 8.65 1uf3E1 ILE 152 HA -0.10 0.27 0.96 -0.75 4.18 4.56 1uf3E1 ILE 152 HB -0.19 -0.05 0.06 -0.04 1.89 1.68 1uf3E1 ILE 152 HG12 -0.00 0.02 -0.11 -0.04 1.49 1.36 1uf3E1 ILE 152 HG13 0.07 -0.03 -0.43 -0.04 1.21 0.78 1uf3E1 ILE 152 HG23 -0.11 -0.01 -0.25 -0.04 0.93 0.51 1uf3E1 ILE 152 HD13 -0.09 -0.00 -0.18 -0.04 0.88 0.57 1uf3E1 PHE 153 H -0.08 0.60 0.33 -0.55 8.34 8.64 1uf3E1 PHE 153 HA -0.40 0.46 1.10 -0.75 4.62 5.02 1uf3E1 PHE 153 HB2 -0.26 0.00 0.11 -0.04 3.15 2.97 1uf3E1 PHE 153 HB3 -1.07 -0.06 -0.09 -0.04 3.06 1.81 1uf3E1 PHE 153 HD2 -0.05 0.04 -0.30 -0.04 7.28 6.93 1uf3E1 PHE 153 HE2 -0.20 0.04 -0.13 -0.04 7.38 7.05 1uf3E1 PHE 153 HZ -0.77 0.02 -0.08 -0.04 7.32 6.45 1uf3E1 LEU 154 H -0.42 0.45 0.40 -0.55 8.37 8.25 1uf3E1 LEU 154 HA -0.17 0.26 1.01 -0.75 4.35 4.70 1uf3E1 LEU 154 HB2 -0.16 -0.15 -0.02 -0.04 1.64 1.27 1uf3E1 LEU 154 HB3 -0.07 -0.01 -0.12 -0.04 1.64 1.40 1uf3E1 LEU 154 HG -0.17 0.05 -0.24 -0.04 1.64 1.24 1uf3E1 LEU 154 HD13 -0.00 -0.01 -0.32 -0.04 0.93 0.55 1uf3E1 LEU 154 HD23 -0.08 0.02 -0.33 -0.04 0.89 0.46 1uf3E1 PHE 155 H 0.01 0.88 0.34 -0.55 8.34 9.02 1uf3E1 PHE 155 HA -0.00 0.20 0.84 -0.75 4.62 4.90 1uf3E1 PHE 155 HB2 -0.00 0.12 -0.06 -0.04 3.15 3.17 1uf3E1 PHE 155 HB3 0.01 -0.13 0.10 -0.04 3.06 2.99 1uf3E1 PHE 155 HD2 -0.01 0.12 0.02 -0.04 7.28 7.37 1uf3E1 PHE 155 HE2 0.00 0.01 -0.10 -0.04 7.38 7.26 1uf3E1 PHE 155 HZ -0.18 0.02 -0.13 -0.04 7.32 7.00 1uf3E1 HIS 156 H 0.25 0.19 0.25 -0.55 8.41 8.56 1uf3E1 HIS 156 HA 0.03 0.11 0.90 -0.75 4.63 4.91 1uf3E1 HIS 156 HB2 -0.01 -0.03 0.09 -0.04 3.26 3.27 1uf3E1 HIS 156 HB3 0.01 0.23 0.16 -0.04 3.20 3.57 1uf3E1 HIS 156 HD2 -0.04 0.19 -0.22 -0.04 6.97 6.86 1uf3E1 HIS 156 HE1 -0.03 0.00 -0.05 -0.04 7.75 7.63 1uf3E1 THR 157 H 0.14 0.08 0.16 -0.55 8.28 8.12 1uf3E1 THR 157 HA 0.02 0.13 0.35 -0.75 4.39 4.13 1uf3E1 THR 157 HB -0.05 0.05 0.17 -0.04 4.32 4.45 1uf3E1 THR 157 HG23 -0.01 0.04 0.13 -0.04 1.22 1.34 1uf3E1 PRO 159 HA 0.01 -0.13 0.18 -0.51 4.44 3.99 1uf3E1 PRO 159 HB2 0.09 0.10 -0.14 -0.04 2.28 2.29 1uf3E1 PRO 159 HB3 0.03 -0.03 -0.16 -0.04 2.02 1.82 1uf3E1 PRO 159 HG2 0.01 -0.02 -0.13 -0.04 2.03 1.85 1uf3E1 PRO 159 HG3 0.04 0.09 -0.12 -0.04 2.03 1.99 1uf3E1 PRO 159 HD2 -0.01 0.01 -0.36 -0.04 3.68 3.28 1uf3E1 PRO 159 HD3 0.03 0.10 0.01 -0.04 3.65 3.74 1uf3E1 TYR 160 H 0.10 0.37 -0.25 -0.55 8.29 7.96 1uf3E1 TYR 160 HA -0.09 0.06 0.32 -0.75 4.56 4.10 1uf3E1 TYR 160 HB2 -0.53 0.10 -0.38 -0.04 3.06 2.21 1uf3E1 TYR 160 HB3 -0.15 -0.06 -0.12 -0.04 2.98 2.61 1uf3E1 TYR 160 HD2 -0.14 0.08 -0.26 -0.04 7.15 6.79 1uf3E1 TYR 160 HE2 0.03 0.06 -0.02 -0.04 6.85 6.88 1uf3E1 HIS 161 H -0.63 0.39 0.05 -0.55 8.41 7.68 1uf3E1 HIS 161 HA -0.15 0.04 0.42 -0.75 4.63 4.19 1uf3E1 HIS 161 HB2 -0.04 0.32 -0.38 -0.04 3.26 3.12 1uf3E1 HIS 161 HB3 -0.11 -0.10 -0.09 -0.04 3.20 2.86 1uf3E1 HIS 161 HD2 -0.06 -0.30 -0.39 -0.04 6.97 6.18 1uf3E1 HIS 161 HE1 0.05 0.11 0.01 -0.04 7.75 7.88 1uf3E1 LYS 162 H -0.41 0.22 0.07 -0.55 8.42 7.75 1uf3E1 LYS 162 HA -0.23 0.04 0.36 -0.75 4.32 3.73 1uf3E1 LYS 162 HB2 -0.18 0.02 0.11 -0.04 1.87 1.78 1uf3E1 LYS 162 HB3 -0.08 0.06 0.01 -0.04 1.79 1.74 1uf3E1 LYS 162 HG2 -0.00 0.05 0.03 -0.04 1.46 1.50 1uf3E1 LYS 162 HG3 -0.04 -0.01 0.04 -0.04 1.46 1.42 1uf3E1 LYS 162 HD2 -0.08 -0.11 0.03 -0.04 1.69 1.49 1uf3E1 LYS 162 HD3 -0.07 0.05 0.06 -0.04 1.68 1.67 1uf3E1 LYS 162 HE2 0.36 -0.01 -0.01 -0.04 2.99 3.29 1uf3E1 LYS 162 HE3 0.24 0.03 -0.01 -0.04 2.99 3.21 1uf3E1 GLY 163 H -0.11 0.11 -0.19 -0.55 8.43 7.69 1uf3E1 GLY 163 HA2 0.03 0.18 0.65 -0.51 4.01 4.36 1uf3E1 GLY 163 HA3 0.11 0.04 0.30 -0.51 4.01 3.95 1uf3E1 LEU 164 H 0.16 0.15 -0.52 -0.55 8.37 7.61 1uf3E1 LEU 164 HA -0.02 0.21 0.78 -0.75 4.35 4.57 1uf3E1 LEU 164 HB2 -0.29 -0.04 -0.31 -0.04 1.64 0.96 1uf3E1 LEU 164 HB3 -0.08 0.01 -0.08 -0.04 1.64 1.45 1uf3E1 LEU 164 HG -0.08 -0.02 -0.17 -0.04 1.64 1.32 1uf3E1 LEU 164 HD13 -0.11 0.01 -0.12 -0.04 0.93 0.66 1uf3E1 LEU 164 HD23 -0.18 0.03 -0.21 -0.04 0.89 0.49 1uf3E1 ASN 165 H -0.03 0.60 0.08 -0.55 8.53 8.63 1uf3E1 ASN 165 HA -0.06 0.05 0.50 -0.75 4.76 4.49 1uf3E1 ASN 165 HB2 -0.05 0.31 -0.17 -0.04 2.88 2.94 1uf3E1 ASN 165 HB3 -0.06 0.10 0.07 -0.04 2.79 2.86 1uf3E1 ASN 165 HD21 -0.03 -0.03 -0.07 -0.04 7.03 6.86 1uf3E1 ASN 165 HD22 -0.04 0.14 -0.03 -0.04 7.74 7.77 1uf3E1 GLU 166 H -0.10 0.25 0.11 -0.55 8.60 8.33 1uf3E1 GLU 166 HA -0.60 0.03 0.55 -0.75 4.29 3.51 1uf3E1 GLU 166 HB2 -0.13 0.09 0.12 -0.04 2.09 2.12 1uf3E1 GLU 166 HB3 -0.03 0.03 0.06 -0.04 1.99 2.01 1uf3E1 GLU 166 HG2 0.14 0.01 0.10 -0.04 2.34 2.56 1uf3E1 GLU 166 HG3 -0.13 -0.03 0.10 -0.04 2.34 2.23 1uf3E1 GLN 167 H -0.06 0.01 -0.51 -0.55 8.47 7.36 1uf3E1 GLN 167 HA 0.04 0.18 0.73 -0.75 4.36 4.55 1uf3E1 GLN 167 HB2 -0.01 0.03 -0.06 -0.04 2.15 2.06 1uf3E1 GLN 167 HB3 0.01 0.00 0.08 -0.04 2.02 2.07 1uf3E1 GLN 167 HG2 -0.01 -0.11 -0.07 -0.04 2.40 2.17 1uf3E1 GLN 167 HG3 -0.00 0.04 -0.02 -0.04 2.39 2.36 1uf3E1 GLN 167 HE21 0.02 0.01 -0.02 -0.04 6.97 6.93 1uf3E1 GLN 167 HE22 0.01 0.00 -0.02 -0.04 7.69 7.64 1uf3E1 GLY 168 H -0.06 0.19 -0.29 -0.55 8.43 7.73 1uf3E1 GLY 168 HA2 -0.01 0.03 0.28 -0.51 4.01 3.80 1uf3E1 GLY 168 HA3 -0.02 0.27 -0.07 -0.51 4.01 3.68 1uf3E1 SER 169 H -0.01 0.18 0.06 -0.55 8.46 8.15 1uf3E1 SER 169 HA -0.00 0.16 0.56 -0.75 4.49 4.46 1uf3E1 SER 169 HB2 -0.01 0.16 0.15 -0.04 3.95 4.22 1uf3E1 SER 169 HB3 -0.03 0.06 0.12 -0.04 3.93 4.04 1uf3E1 HIS 170 H 0.05 0.26 0.24 -0.55 8.41 8.41 1uf3E1 HIS 170 HA 0.08 0.14 0.50 -0.75 4.63 4.60 1uf3E1 HIS 170 HB2 -0.02 -0.04 0.14 -0.04 3.26 3.30 1uf3E1 HIS 170 HB3 -0.03 0.06 0.02 -0.04 3.20 3.21 1uf3E1 HIS 170 HD2 -0.29 0.02 0.00 -0.04 6.97 6.66 1uf3E1 HIS 170 HE1 -0.29 0.04 0.01 -0.04 7.75 7.46 1uf3E1 GLU 171 H 0.11 0.05 -0.07 -0.55 8.60 8.15 1uf3E1 GLU 171 HA 0.15 0.15 0.41 -0.75 4.29 4.24 1uf3E1 GLU 171 HB2 0.04 -0.02 0.02 -0.04 2.09 2.09 1uf3E1 GLU 171 HB3 0.08 0.07 -0.01 -0.04 1.99 2.09 1uf3E1 GLU 171 HG2 0.08 -0.09 0.08 -0.04 2.34 2.36 1uf3E1 GLU 171 HG3 0.06 0.04 0.07 -0.04 2.34 2.48 1uf3E1 VAL 172 H 0.00 0.01 -0.33 -0.55 8.24 7.37 1uf3E1 VAL 172 HA -0.20 0.11 0.36 -0.75 4.13 3.64 1uf3E1 VAL 172 HB -0.09 -0.02 -0.09 -0.04 2.12 1.88 1uf3E1 VAL 172 HG13 -0.45 0.08 -0.16 -0.04 0.97 0.40 1uf3E1 VAL 172 HG23 -0.23 -0.01 -0.04 -0.04 0.95 0.63 1uf3E1 ALA 173 H 0.07 0.29 -0.25 -0.55 8.40 7.97 1uf3E1 ALA 173 HA 0.11 0.11 0.34 -0.75 4.34 4.15 1uf3E1 ALA 173 HB3 0.18 0.02 0.10 -0.04 1.41 1.68 1uf3E1 HIS 174 H 0.21 0.42 -0.37 -0.55 8.41 8.13 1uf3E1 HIS 174 HA 0.10 0.01 0.38 -0.75 4.63 4.37 1uf3E1 HIS 174 HB2 0.08 -0.05 0.08 -0.04 3.26 3.33 1uf3E1 HIS 174 HB3 0.08 0.11 0.20 -0.04 3.20 3.55 1uf3E1 HIS 174 HD2 0.10 -0.03 -0.07 -0.04 6.97 6.92 1uf3E1 HIS 174 HE1 0.09 0.02 -0.05 -0.04 7.75 7.77 1uf3E1 LEU 175 H 0.05 0.40 -0.18 -0.55 8.37 8.10 1uf3E1 LEU 175 HA -0.03 -0.00 0.36 -0.75 4.35 3.93 1uf3E1 LEU 175 HB2 -0.04 0.16 0.13 -0.04 1.64 1.85 1uf3E1 LEU 175 HB3 0.14 -0.00 -0.02 -0.04 1.64 1.72 1uf3E1 LEU 175 HG 0.01 0.19 0.04 -0.04 1.64 1.84 1uf3E1 LEU 175 HD13 -0.19 -0.03 -0.10 -0.04 0.93 0.58 1uf3E1 LEU 175 HD23 0.06 -0.02 -0.08 -0.04 0.89 0.81 1uf3E1 ILE 176 H 0.12 0.43 -0.26 -0.55 8.25 8.00 1uf3E1 ILE 176 HA 0.25 0.05 0.38 -0.75 4.18 4.10 1uf3E1 ILE 176 HB 0.14 0.06 0.09 -0.04 1.89 2.13 1uf3E1 ILE 176 HG12 0.36 -0.00 -0.09 -0.04 1.49 1.71 1uf3E1 ILE 176 HG13 0.20 0.05 -0.02 -0.04 1.21 1.40 1uf3E1 ILE 176 HG23 0.11 0.01 -0.14 -0.04 0.93 0.87 1uf3E1 ILE 176 HD13 0.14 -0.02 -0.13 -0.04 0.88 0.83 1uf3E1 LYS 177 H 0.12 0.56 -0.06 -0.55 8.42 8.49 1uf3E1 LYS 177 HA 0.11 0.04 0.42 -0.75 4.32 4.13 1uf3E1 LYS 177 HB2 0.13 0.03 0.09 -0.04 1.87 2.09 1uf3E1 LYS 177 HB3 0.11 -0.07 0.03 -0.04 1.79 1.83 1uf3E1 LYS 177 HG2 0.12 -0.04 -0.02 -0.04 1.46 1.47 1uf3E1 LYS 177 HG3 0.14 0.28 0.04 -0.04 1.46 1.88 1uf3E1 LYS 177 HD2 0.15 -0.07 -0.12 -0.04 1.69 1.61 1uf3E1 LYS 177 HD3 0.15 -0.03 -0.08 -0.04 1.68 1.68 1uf3E1 LYS 177 HE2 0.10 -0.02 -0.04 -0.04 2.99 2.99 1uf3E1 LYS 177 HE3 0.10 -0.06 -0.04 -0.04 2.99 2.94 1uf3E1 THR 178 H 0.06 0.40 -0.36 -0.55 8.28 7.83 1uf3E1 THR 178 HA 0.10 0.02 0.50 -0.75 4.39 4.26 1uf3E1 THR 178 HB 0.06 0.09 0.15 -0.04 4.32 4.58 1uf3E1 THR 178 HG23 0.24 -0.02 -0.13 -0.04 1.22 1.27 1uf3E1 HIS 179 H 0.28 0.42 -0.02 -0.55 8.41 8.55 1uf3E1 HIS 179 HA 0.30 0.10 0.54 -0.75 4.63 4.82 1uf3E1 HIS 179 HB2 0.14 0.07 0.03 -0.04 3.26 3.46 1uf3E1 HIS 179 HB3 -0.11 -0.02 -0.03 -0.04 3.20 2.99 1uf3E1 HIS 179 HD2 0.11 0.12 0.06 -0.04 6.97 7.22 1uf3E1 HIS 179 HE1 -1.45 0.06 -0.10 -0.04 7.75 6.22 1uf3E1 ASN 180 H 0.13 0.33 -0.29 -0.55 8.53 8.16 1uf3E1 ASN 180 HA 0.06 0.07 0.27 -0.75 4.76 4.40 1uf3E1 ASN 180 HB2 0.10 0.10 -0.24 -0.04 2.88 2.79 1uf3E1 ASN 180 HB3 0.06 -0.06 0.10 -0.04 2.79 2.86 1uf3E1 ASN 180 HD21 0.08 -0.05 -0.03 -0.04 7.03 6.99 1uf3E1 ASN 180 HD22 0.12 0.01 -0.18 -0.04 7.74 7.65 1uf3E1 PRO 181 HA -0.24 -0.03 0.51 -0.51 4.44 4.17 1uf3E1 PRO 181 HB2 -0.43 0.15 -0.16 -0.04 2.28 1.80 1uf3E1 PRO 181 HB3 -1.36 -0.06 -0.12 -0.04 2.02 0.44 1uf3E1 PRO 181 HG2 -0.14 0.02 -0.16 -0.04 2.03 1.71 1uf3E1 PRO 181 HG3 -0.42 -0.06 -0.10 -0.04 2.03 1.42 1uf3E1 PRO 181 HD2 -0.02 0.21 0.14 -0.04 3.68 3.96 1uf3E1 PRO 181 HD3 -0.25 0.01 -0.12 -0.04 3.65 3.24 1uf3E1 LEU 182 H -0.04 0.17 0.37 -0.55 8.37 8.33 1uf3E1 LEU 182 HA 0.08 0.13 0.54 -0.75 4.35 4.35 1uf3E1 LEU 182 HB2 0.10 -0.06 0.18 -0.04 1.64 1.81 1uf3E1 LEU 182 HB3 0.13 0.07 0.11 -0.04 1.64 1.90 1uf3E1 LEU 182 HG 0.19 0.00 -0.08 -0.04 1.64 1.70 1uf3E1 LEU 182 HD13 0.10 0.01 0.06 -0.04 0.93 1.05 1uf3E1 LEU 182 HD23 0.29 -0.01 -0.08 -0.04 0.89 1.05 1uf3E1 LEU 183 H -0.02 0.41 0.13 -0.55 8.37 8.34 1uf3E1 LEU 183 HA 0.09 0.34 0.81 -0.75 4.35 4.84 1uf3E1 LEU 183 HB2 0.17 0.06 -0.08 -0.04 1.64 1.76 1uf3E1 LEU 183 HB3 0.03 -0.07 0.00 -0.04 1.64 1.56 1uf3E1 LEU 183 HG -0.11 -0.07 -0.42 -0.04 1.64 1.00 1uf3E1 LEU 183 HD13 -0.47 0.01 -0.07 -0.04 0.93 0.36 1uf3E1 LEU 183 HD23 -0.04 -0.02 -0.16 -0.04 0.89 0.63 1uf3E1 VAL 184 H -0.10 0.71 0.26 -0.55 8.24 8.56 1uf3E1 VAL 184 HA -0.03 0.19 0.96 -0.75 4.13 4.49 1uf3E1 VAL 184 HB 0.03 -0.06 0.04 -0.04 2.12 2.09 1uf3E1 VAL 184 HG13 0.25 -0.02 -0.22 -0.04 0.97 0.93 1uf3E1 VAL 184 HG23 0.05 0.01 -0.31 -0.04 0.95 0.66 1uf3E1 LEU 185 H -0.08 0.67 0.31 -0.55 8.37 8.73 1uf3E1 LEU 185 HA -0.11 0.32 1.00 -0.75 4.35 4.80 1uf3E1 LEU 185 HB2 -0.06 -0.01 0.10 -0.04 1.64 1.62 1uf3E1 LEU 185 HB3 -0.04 -0.02 -0.05 -0.04 1.64 1.49 1uf3E1 LEU 185 HG -0.14 -0.03 -0.22 -0.04 1.64 1.22 1uf3E1 LEU 185 HD13 0.00 -0.00 -0.15 -0.04 0.93 0.73 1uf3E1 LEU 185 HD23 -0.12 0.03 -0.09 -0.04 0.89 0.67 1uf3E1 VAL 186 H -0.05 0.57 0.31 -0.55 8.24 8.52 1uf3E1 VAL 186 HA 0.02 0.43 0.93 -0.75 4.13 4.76 1uf3E1 VAL 186 HB -0.02 -0.01 -0.15 -0.04 2.12 1.90 1uf3E1 VAL 186 HG13 0.11 -0.01 -0.47 -0.04 0.97 0.55 1uf3E1 VAL 186 HG23 -0.05 0.03 -0.33 -0.04 0.95 0.56 1uf3E1 ALA 187 H -0.16 0.24 0.25 -0.55 8.40 8.18 1uf3E1 ALA 187 HA -0.09 0.05 0.57 -0.75 4.34 4.11 1uf3E1 ALA 187 HB3 -0.43 0.00 0.16 -0.04 1.41 1.09 1uf3E1 GLY 188 H -0.07 0.19 0.04 -0.55 8.43 8.05 1uf3E1 GLY 188 HA2 -0.07 -0.04 0.34 -0.51 4.01 3.74 1uf3E1 GLY 188 HA3 -0.06 0.19 0.26 -0.51 4.01 3.89 1uf3E1 LYS 189 H -0.03 0.14 0.10 -0.55 8.42 8.07 1uf3E1 LYS 189 HA -0.02 -0.06 0.65 -0.75 4.32 4.13 1uf3E1 LYS 189 HB2 -0.02 0.04 0.10 -0.04 1.87 1.95 1uf3E1 LYS 189 HB3 -0.01 0.02 0.06 -0.04 1.79 1.81 1uf3E1 LYS 189 HG2 -0.01 -0.03 -0.04 -0.04 1.46 1.33 1uf3E1 LYS 189 HG3 -0.02 -0.01 0.02 -0.04 1.46 1.41 1uf3E1 LYS 189 HD2 -0.01 0.02 0.02 -0.04 1.69 1.68 1uf3E1 LYS 189 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.62 1uf3E1 LYS 189 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.93 1uf3E1 LYS 189 HE3 -0.01 0.03 0.00 -0.04 2.99 2.97 1uf3E1 GLY 190 H -0.01 -0.03 0.13 -0.55 8.43 7.97 1uf3E1 GLY 190 HA2 -0.01 -0.04 0.39 -0.51 4.01 3.84 1uf3E1 GLY 190 HA3 -0.01 0.13 0.46 -0.51 4.01 4.07 1uf3E1 GLN 191 H -0.02 0.01 0.07 -0.55 8.47 7.99 1uf3E1 GLN 191 HA -0.01 0.26 0.18 -0.75 4.36 4.04 1uf3E1 GLN 191 HB2 0.00 -0.09 0.11 -0.04 2.15 2.13 1uf3E1 GLN 191 HB3 0.01 0.08 -0.04 -0.04 2.02 2.04 1uf3E1 GLN 191 HG2 -0.05 0.14 -0.01 -0.04 2.40 2.44 1uf3E1 GLN 191 HG3 -0.02 0.01 -0.15 -0.04 2.39 2.19 1uf3E1 GLN 191 HE21 -0.11 -0.01 0.17 -0.04 6.97 6.97 1uf3E1 GLN 191 HE22 -0.18 0.26 0.39 -0.04 7.69 8.11 1uf3E1 LYS 192 H 0.00 0.44 0.36 -0.55 8.42 8.67 1uf3E1 LYS 192 HA 0.01 0.11 0.72 -0.75 4.32 4.41 1uf3E1 LYS 192 HB2 -0.03 -0.06 -0.01 -0.04 1.87 1.73 1uf3E1 LYS 192 HB3 -0.03 -0.06 0.12 -0.04 1.79 1.78 1uf3E1 LYS 192 HG2 -0.02 -0.08 -0.10 -0.04 1.46 1.23 1uf3E1 LYS 192 HG3 -0.01 0.55 -0.39 -0.04 1.46 1.56 1uf3E1 LYS 192 HD2 -0.03 -0.06 -0.03 -0.04 1.69 1.53 1uf3E1 LYS 192 HD3 -0.03 -0.06 0.01 -0.04 1.68 1.56 1uf3E1 LYS 192 HE2 -0.02 -0.17 0.05 -0.04 2.99 2.81 1uf3E1 LYS 192 HE3 -0.02 0.46 0.10 -0.04 2.99 3.48 1uf3E1 HIS 193 H -0.06 0.20 0.10 -0.55 8.41 8.10 1uf3E1 HIS 193 HA -0.07 0.24 0.58 -0.75 4.63 4.61 1uf3E1 HIS 193 HB2 -0.06 0.07 -0.01 -0.04 3.26 3.22 1uf3E1 HIS 193 HB3 -0.00 0.11 -0.25 -0.04 3.20 3.01 1uf3E1 HIS 193 HD2 0.14 -0.02 -0.15 -0.04 6.97 6.90 1uf3E1 HIS 193 HE1 0.16 0.03 -0.00 -0.04 7.75 7.89 1uf3E1 GLU 194 H 0.03 0.65 0.19 -0.55 8.60 8.93 1uf3E1 GLU 194 HA 0.08 0.20 0.71 -0.75 4.29 4.52 1uf3E1 GLU 194 HB2 -0.15 -0.03 -0.18 -0.04 2.09 1.69 1uf3E1 GLU 194 HB3 -0.35 0.01 -0.00 -0.04 1.99 1.61 1uf3E1 GLU 194 HG2 0.35 -0.17 -0.05 -0.04 2.34 2.42 1uf3E1 GLU 194 HG3 0.12 0.03 0.09 -0.04 2.34 2.54 1uf3E1 LEU 196 HA 0.26 -0.21 0.24 -0.75 4.35 3.88 1uf3E1 LEU 196 HB2 0.14 -0.06 -0.16 -0.04 1.64 1.51 1uf3E1 LEU 196 HB3 0.12 0.09 0.10 -0.04 1.64 1.91 1uf3E1 LEU 196 HG 0.17 -0.01 -0.16 -0.04 1.64 1.59 1uf3E1 LEU 196 HD13 0.38 -0.03 -0.03 -0.04 0.93 1.21 1uf3E1 LEU 196 HD23 0.14 -0.01 -0.09 -0.04 0.89 0.89 1uf3E1 GLY 197 H 0.12 -0.01 0.13 -0.55 8.43 8.13 1uf3E1 GLY 197 HA2 0.08 -0.05 0.34 -0.51 4.01 3.87 1uf3E1 GLY 197 HA3 0.09 0.06 0.56 -0.51 4.01 4.21 1uf3E1 ALA 198 H 0.07 0.12 0.13 -0.55 8.40 8.18 1uf3E1 ALA 198 HA 0.07 0.09 0.53 -0.75 4.34 4.27 1uf3E1 ALA 198 HB3 0.05 -0.01 0.09 -0.04 1.41 1.50 1uf3E1 SER 199 H 0.10 0.36 -0.68 -0.55 8.46 7.69 1uf3E1 SER 199 HA 0.11 0.30 0.89 -0.75 4.49 5.04 1uf3E1 SER 199 HB2 0.10 0.02 0.00 -0.04 3.95 4.03 1uf3E1 SER 199 HB3 0.06 -0.08 -0.25 -0.04 3.93 3.62 1uf3E1 TRP 200 H 0.28 0.50 0.05 -0.55 7.97 8.26 1uf3E1 TRP 200 HA 0.04 0.11 0.48 -0.75 4.62 4.49 1uf3E1 TRP 200 HB2 0.02 0.03 0.08 -0.04 3.23 3.31 1uf3E1 TRP 200 HB3 -0.00 0.07 0.31 -0.04 3.23 3.56 1uf3E1 TRP 200 HD1 0.11 0.05 -0.09 -0.04 7.22 7.25 1uf3E1 TRP 200 HE1 -0.30 -0.05 -0.17 -0.04 10.20 9.63 1uf3E1 TRP 200 HE3 -0.03 0.08 -0.02 -0.04 7.59 7.58 1uf3E1 TRP 200 HZ2 -0.44 -0.07 -0.47 -0.04 7.44 6.42 1uf3E1 TRP 200 HZ3 -0.05 -0.06 -0.29 -0.04 7.13 6.68 1uf3E1 TRP 200 HH2 -0.09 -0.06 -0.33 -0.04 7.19 6.66 1uf3E1 VAL 201 H 0.12 0.74 0.38 -0.55 8.24 8.93 1uf3E1 VAL 201 HA -0.11 0.16 0.93 -0.75 4.13 4.35 1uf3E1 VAL 201 HB -0.09 -0.05 0.09 -0.04 2.12 2.02 1uf3E1 VAL 201 HG13 -0.06 -0.03 -0.29 -0.04 0.97 0.55 1uf3E1 VAL 201 HG23 0.03 0.04 -0.14 -0.04 0.95 0.85 1uf3E1 VAL 202 H -0.30 0.69 0.29 -0.55 8.24 8.37 1uf3E1 VAL 202 HA -0.20 0.17 1.04 -0.75 4.13 4.39 1uf3E1 VAL 202 HB -0.44 -0.03 -0.01 -0.04 2.12 1.60 1uf3E1 VAL 202 HG13 -0.21 -0.01 -0.37 -0.04 0.97 0.34 1uf3E1 VAL 202 HG23 -1.37 0.01 -0.26 -0.04 0.95 -0.71 1uf3E1 VAL 203 H -0.07 0.66 0.12 -0.55 8.24 8.40 1uf3E1 VAL 203 HA -0.07 0.27 0.68 -0.75 4.13 4.26 1uf3E1 VAL 203 HB -0.04 -0.08 0.11 -0.04 2.12 2.07 1uf3E1 VAL 203 HG13 -0.04 -0.02 -0.38 -0.04 0.97 0.49 1uf3E1 VAL 203 HG23 -0.06 0.01 -0.25 -0.04 0.95 0.61 1uf3E1 PRO 204 HA -0.02 0.07 0.34 -0.51 4.44 4.32 1uf3E1 PRO 204 HB2 0.05 0.09 -0.46 -0.04 2.28 1.92 1uf3E1 PRO 204 HB3 -0.01 0.03 -0.12 -0.04 2.02 1.87 1uf3E1 PRO 204 HG2 -0.01 0.08 -0.12 -0.04 2.03 1.94 1uf3E1 PRO 204 HG3 -0.00 0.05 -0.15 -0.04 2.03 1.88 1uf3E1 PRO 204 HD2 -0.05 0.30 0.22 -0.04 3.68 4.11 1uf3E1 PRO 204 HD3 -0.06 0.17 0.05 -0.04 3.65 3.76 1uf3E1 GLY 205 H -0.02 0.17 -0.33 -0.55 8.43 7.70 1uf3E1 GLY 205 HA2 -0.01 -0.06 0.11 -0.51 4.01 3.54 1uf3E1 GLY 205 HA3 0.00 0.16 0.64 -0.51 4.01 4.31 1uf3E1 ASP 206 H -0.01 0.01 0.16 -0.55 8.40 8.01 1uf3E1 ASP 206 HA -0.02 0.28 0.84 -0.75 4.63 4.97 1uf3E1 ASP 206 HB2 -0.02 0.02 -0.22 -0.04 2.71 2.46 1uf3E1 ASP 206 HB3 -0.01 -0.09 0.16 -0.04 2.70 2.73 1uf3E1 LEU 207 H -0.04 0.69 0.22 -0.55 8.37 8.69 1uf3E1 LEU 207 HA 0.01 0.14 0.44 -0.75 4.35 4.19 1uf3E1 LEU 207 HB2 -0.17 0.08 0.03 -0.04 1.64 1.54 1uf3E1 LEU 207 HB3 -0.08 -0.01 -0.08 -0.04 1.64 1.43 1uf3E1 LEU 207 HG -0.04 -0.11 -0.06 -0.04 1.64 1.39 1uf3E1 LEU 207 HD13 0.04 -0.01 -0.14 -0.04 0.93 0.79 1uf3E1 LEU 207 HD23 -0.30 0.02 -0.24 -0.04 0.89 0.34 1uf3E1 SER 208 H -0.01 0.28 -0.22 -0.55 8.46 7.97 1uf3E1 SER 208 HA -0.01 0.11 0.60 -0.75 4.49 4.44 1uf3E1 SER 208 HB2 -0.01 -0.04 0.22 -0.04 3.95 4.08 1uf3E1 SER 208 HB3 -0.01 0.25 0.33 -0.04 3.93 4.45 1uf3E1 GLU 209 H 0.00 0.24 -0.67 -0.55 8.60 7.63 1uf3E1 GLU 209 HA 0.01 0.16 0.75 -0.75 4.29 4.45 1uf3E1 GLU 209 HB2 0.00 -0.03 0.06 -0.04 2.09 2.08 1uf3E1 GLU 209 HB3 0.00 -0.04 0.18 -0.04 1.99 2.10 1uf3E1 GLU 209 HG2 -0.00 -0.04 0.08 -0.04 2.34 2.34 1uf3E1 GLU 209 HG3 0.00 0.03 0.14 -0.04 2.34 2.47 1uf3E1 GLY 210 H 0.02 0.49 -0.19 -0.55 8.43 8.21 1uf3E1 GLY 210 HA2 0.07 0.11 0.41 -0.51 4.01 4.09 1uf3E1 GLY 210 HA3 0.06 -0.06 0.51 -0.51 4.01 4.01 1uf3E1 GLU 211 H 0.04 0.24 -0.28 -0.55 8.60 8.05 1uf3E1 GLU 211 HA 0.02 0.27 0.78 -0.75 4.29 4.61 1uf3E1 GLU 211 HB2 0.01 -0.28 0.04 -0.04 2.09 1.82 1uf3E1 GLU 211 HB3 -0.02 0.09 0.19 -0.04 1.99 2.21 1uf3E1 GLU 211 HG2 -0.01 0.09 0.07 -0.04 2.34 2.45 1uf3E1 GLU 211 HG3 0.01 0.07 -0.02 -0.04 2.34 2.36 1uf3E1 TYR 212 H -0.19 0.54 0.44 -0.55 8.29 8.53 1uf3E1 TYR 212 HA 0.07 0.11 0.54 -0.75 4.56 4.52 1uf3E1 TYR 212 HB2 0.40 0.12 0.07 -0.04 3.06 3.62 1uf3E1 TYR 212 HB3 0.18 -0.02 -0.31 -0.04 2.98 2.79 1uf3E1 TYR 212 HD2 0.13 0.06 -0.34 -0.04 7.15 6.96 1uf3E1 TYR 212 HE2 0.04 0.03 -0.40 -0.04 6.85 6.47 1uf3E1 SER 213 H 0.28 0.64 0.43 -0.55 8.46 9.26 1uf3E1 SER 213 HA -0.03 0.16 0.97 -0.75 4.49 4.84 1uf3E1 SER 213 HB2 0.04 -0.07 -0.03 -0.04 3.95 3.85 1uf3E1 SER 213 HB3 0.04 -0.04 -0.11 -0.04 3.93 3.77 1uf3E1 LEU 214 H 0.09 0.83 0.30 -0.55 8.37 9.04 1uf3E1 LEU 214 HA 0.14 0.21 0.94 -0.75 4.35 4.89 1uf3E1 LEU 214 HB2 0.14 -0.02 -0.03 -0.04 1.64 1.69 1uf3E1 LEU 214 HB3 0.11 -0.02 0.19 -0.04 1.64 1.88 1uf3E1 LEU 214 HG 0.19 -0.01 -0.27 -0.04 1.64 1.52 1uf3E1 LEU 214 HD13 0.09 0.00 -0.29 -0.04 0.93 0.69 1uf3E1 LEU 214 HD23 -0.02 0.01 -0.08 -0.04 0.89 0.77 1uf3E1 LEU 215 H 0.13 0.64 0.23 -0.55 8.37 8.83 1uf3E1 LEU 215 HA 0.24 0.22 1.01 -0.75 4.35 5.06 1uf3E1 LEU 215 HB2 0.18 -0.03 -0.13 -0.04 1.64 1.62 1uf3E1 LEU 215 HB3 0.19 0.05 -0.08 -0.04 1.64 1.76 1uf3E1 LEU 215 HG 0.02 0.12 0.01 -0.04 1.64 1.75 1uf3E1 LEU 215 HD13 -0.44 -0.00 -0.16 -0.04 0.93 0.29 1uf3E1 LEU 215 HD23 -0.03 -0.05 -0.29 -0.04 0.89 0.48 1uf3E1 ASP 216 H 0.27 0.80 0.24 -0.55 8.40 9.17 1uf3E1 ASP 216 HA -0.13 0.17 0.78 -0.75 4.63 4.70 1uf3E1 ASP 216 HB2 0.18 0.10 0.04 -0.04 2.71 2.98 1uf3E1 ASP 216 HB3 0.01 -0.18 0.22 -0.04 2.70 2.72 1uf3E1 LEU 217 H -0.06 0.80 0.16 -0.55 8.37 8.72 1uf3E1 LEU 217 HA 0.25 0.06 0.33 -0.75 4.35 4.24 1uf3E1 LEU 217 HB2 -0.06 0.31 0.18 -0.04 1.64 2.03 1uf3E1 LEU 217 HB3 -0.03 -0.04 0.09 -0.04 1.64 1.61 1uf3E1 LEU 217 HG 0.04 -0.00 -0.08 -0.04 1.64 1.56 1uf3E1 LEU 217 HD13 0.13 -0.01 -0.10 -0.04 0.93 0.90 1uf3E1 LEU 217 HD23 -0.58 0.02 -0.11 -0.04 0.89 0.18 1uf3E1 ARG 218 H -0.11 0.08 -0.07 -0.55 8.46 7.80 1uf3E1 ARG 218 HA -0.02 0.15 0.39 -0.75 4.34 4.10 1uf3E1 ARG 218 HB2 -0.04 0.04 0.09 -0.04 1.90 1.94 1uf3E1 ARG 218 HB3 -0.09 -0.07 0.05 -0.04 1.80 1.64 1uf3E1 ARG 218 HG2 -0.04 0.01 -0.24 -0.04 1.67 1.36 1uf3E1 ARG 218 HG3 -0.01 0.04 0.04 -0.04 1.67 1.69 1uf3E1 ARG 218 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.18 1uf3E1 ARG 218 HD3 -0.02 -0.03 -0.04 -0.04 3.22 3.09 1uf3E1 ALA 219 H -0.12 0.02 -0.23 -0.55 8.40 7.52 1uf3E1 ALA 219 HA -0.13 0.21 0.73 -0.75 4.34 4.40 1uf3E1 ALA 219 HB3 -0.07 -0.02 0.04 -0.04 1.41 1.32 1uf3E1 ARG 220 H -0.35 0.33 -0.33 -0.55 8.46 7.56 1uf3E1 ARG 220 HA -1.89 0.07 0.26 -0.75 4.34 2.02 1uf3E1 ARG 220 HB2 -0.66 0.11 -0.02 -0.04 1.90 1.29 1uf3E1 ARG 220 HB3 -1.81 -0.07 0.14 -0.04 1.80 0.02 1uf3E1 ARG 220 HG2 -0.48 0.22 -0.03 -0.04 1.67 1.34 1uf3E1 ARG 220 HG3 -0.35 -0.02 -0.23 -0.04 1.67 1.03 1uf3E1 ARG 220 HD2 -0.47 -0.07 -0.04 -0.04 3.22 2.59 1uf3E1 ARG 220 HD3 -0.31 0.03 0.02 -0.04 3.22 2.91 1uf3E1 LYS 221 H -0.22 0.03 -0.28 -0.55 8.42 7.39 1uf3E1 LYS 221 HA -0.08 0.16 0.71 -0.75 4.32 4.36 1uf3E1 LYS 221 HB2 0.01 -0.09 0.02 -0.04 1.87 1.76 1uf3E1 LYS 221 HB3 0.03 0.00 -0.07 -0.04 1.79 1.72 1uf3E1 LYS 221 HG2 -0.04 0.04 -0.05 -0.04 1.46 1.37 1uf3E1 LYS 221 HG3 -0.09 0.13 -0.16 -0.04 1.46 1.30 1uf3E1 LYS 221 HD2 0.01 -0.05 -0.03 -0.04 1.69 1.57 1uf3E1 LYS 221 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.61 1uf3E1 LYS 221 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 1uf3E1 LYS 221 HE3 -0.03 0.04 -0.01 -0.04 2.99 2.95 1uf3E1 LEU 222 H 0.10 0.19 0.09 -0.55 8.37 8.20 1uf3E1 LEU 222 HA 0.18 0.19 0.92 -0.75 4.35 4.88 1uf3E1 LEU 222 HB2 0.04 0.05 -0.18 -0.04 1.64 1.51 1uf3E1 LEU 222 HB3 0.17 -0.02 0.08 -0.04 1.64 1.83 1uf3E1 LEU 222 HG 0.11 0.05 -0.22 -0.04 1.64 1.54 1uf3E1 LEU 222 HD13 0.08 0.00 -0.40 -0.04 0.93 0.57 1uf3E1 LEU 222 HD23 -0.03 0.01 -0.23 -0.04 0.89 0.60 1uf3E1 GLU 223 H 0.11 0.71 0.25 -0.55 8.60 9.13 1uf3E1 GLU 223 HA 0.05 0.08 0.90 -0.75 4.29 4.57 1uf3E1 GLU 223 HB2 0.08 0.10 0.24 -0.04 2.09 2.46 1uf3E1 GLU 223 HB3 0.04 0.04 0.06 -0.04 1.99 2.08 1uf3E1 GLU 223 HG2 0.05 -0.01 -0.03 -0.04 2.34 2.31 1uf3E1 GLU 223 HG3 0.08 -0.09 -0.23 -0.04 2.34 2.06 1uf3E1 THR 224 H 0.01 0.12 0.18 -0.55 8.28 8.04 1uf3E1 THR 224 HA -0.11 0.20 0.94 -0.75 4.39 4.67 1uf3E1 THR 224 HB -0.09 0.02 0.24 -0.04 4.32 4.44 1uf3E1 THR 224 HG23 0.02 0.02 -0.03 -0.04 1.22 1.19 1uf3E1 GLY 225 H -0.43 0.55 0.46 -0.55 8.43 8.46 1uf3E1 GLY 225 HA2 -0.18 0.03 0.52 -0.51 4.01 3.87 1uf3E1 GLY 225 HA3 -0.50 0.08 0.32 -0.51 4.01 3.39 1uf3E1 ASN 226 H 0.00 0.27 0.21 -0.55 8.53 8.47 1uf3E1 ASN 226 HA 0.09 0.35 0.91 -0.75 4.76 5.36 1uf3E1 ASN 226 HB2 -0.02 -0.01 -0.15 -0.04 2.88 2.66 1uf3E1 ASN 226 HB3 0.03 -0.01 0.00 -0.04 2.79 2.77 1uf3E1 ASN 226 HD21 0.03 0.35 0.18 -0.04 7.03 7.55 1uf3E1 ASN 226 HD22 0.01 -0.04 -0.07 -0.04 7.74 7.60 1uf3E1 VAL 227 H 0.19 0.54 0.36 -0.55 8.24 8.78 1uf3E1 VAL 227 HA 0.14 0.21 0.76 -0.75 4.13 4.49 1uf3E1 VAL 227 HB 0.16 0.09 0.14 -0.04 2.12 2.47 1uf3E1 VAL 227 HG13 0.05 -0.05 -0.09 -0.04 0.97 0.83 1uf3E1 VAL 227 HG23 0.04 0.02 -0.07 -0.04 0.95 0.90 1uf3E1 ARG 228 H 0.07 0.00 -0.04 -0.55 8.46 7.94 1uf3E1 ARG 228 HA 0.03 0.06 0.13 -0.75 4.34 3.81 1uf3E1 ARG 228 HB2 0.03 0.03 0.02 -0.04 1.90 1.93 1uf3E1 ARG 228 HB3 0.02 0.01 0.03 -0.04 1.80 1.82 1uf3E1 ARG 228 HG2 0.04 -0.04 0.04 -0.04 1.67 1.67 1uf3E1 ARG 228 HG3 0.02 0.04 -0.01 -0.04 1.67 1.68 1uf3E1 ARG 228 HD2 0.02 0.00 -0.04 -0.04 3.22 3.15 1uf3E1 ARG 228 HD3 0.03 -0.04 -0.10 -0.04 3.22 3.06