============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. TYR 5 0.840 10.370 -0.200 -6.068 -99.200 -91.000 TYR 7 0.840 11.691 -0.649 -0.084 -99.200 -91.000 TYR 11 0.840 16.689 -6.635 -2.615 -99.200 -91.000 HIS 29 0.900 12.674 2.643 -1.737 -99.200 -91.000 TYR 35 0.840 11.337 12.655 -9.364 -99.200 -91.000 HIS 38 0.900 6.642 5.401 -2.553 -99.200 -91.000 PHE 57 1.000 24.371 -20.232 -14.066 -99.200 -91.000 HIS 58 0.900 25.661 -19.158 -9.662 -99.200 -91.000 TYR 62 0.840 30.568 -19.091 -7.025 -99.200 -91.000 HIS 65 0.900 35.867 -20.308 -1.938 -99.200 -91.000 HIS 77 0.900 39.642 -20.914 0.982 -99.200 -91.000 TYR 83 0.840 35.467 -22.367 -6.082 -99.200 -91.000 TYR 87 0.840 40.794 -4.126 -8.367 -99.200 -91.000 PHE 96 1.000 25.447 -18.341 0.441 -99.200 -91.000 TYR 98 0.840 25.581 -8.301 2.238 -99.200 -91.000 TRP 124 1.040 14.655 0.148 -10.614 -99.200 -91.000 TRP6 124 1.020 15.065 0.002 -12.941 -99.200 -91.000 TRP 128 1.040 24.120 -7.642 -9.393 -99.200 -91.000 TRP6 128 1.020 25.542 -5.792 -9.824 -99.200 -91.000 HIS 129 0.900 25.977 -8.014 -17.402 -99.200 -91.000 PHE 139 1.000 32.804 -4.324 -10.826 -99.200 -91.000 TYR 141 0.840 30.611 -10.920 -4.966 -99.200 -91.000 PHE 156 1.000 5.663 -16.362 -18.991 -99.200 -91.000 TYR 161 0.840 19.811 -11.184 -20.159 -99.200 -91.000 HIS 167 0.900 31.088 -3.252 -18.101 -99.200 -91.000 HIS 168 0.900 29.088 -10.897 -24.160 -99.200 -91.000 PHE 176 1.000 19.501 -19.323 -19.727 -99.200 -91.000 PHE 178 1.000 26.719 -25.793 -25.469 -99.200 -91.000 HIS 188 0.900 28.255 -6.709 -25.997 -99.200 -91.000 PHE 190 1.000 34.438 -7.476 -29.321 -99.200 -91.000 PHE 194 1.000 34.587 -1.748 -21.630 -99.200 -91.000 PHE 195 1.000 34.697 -8.155 -16.847 -99.200 -91.000 TYR 211 0.840 23.103 -19.533 -37.070 -99.200 -91.000 TYR 212 0.840 17.489 -20.458 -31.436 -99.200 -91.000 TYR 227 0.840 22.108 1.755 -26.930 -99.200 -91.000 TYR 228 0.840 14.326 3.547 -30.645 -99.200 -91.000 TYR 239 0.840 7.443 -9.436 -30.939 -99.200 -91.000 PHE 242 1.000 13.408 -16.823 -28.718 -99.200 -91.000 PHE 264 1.000 28.268 1.830 -25.323 -99.200 -91.000 TYR 277 0.840 10.564 -1.927 -31.067 -99.200 -91.000 TRP 281 1.040 7.934 -6.471 -28.674 -99.200 -91.000 TRP6 281 1.020 10.118 -7.064 -27.999 -99.200 -91.000 TYR 293 0.840 29.956 0.449 -12.250 -99.200 -91.000 TRP 302 1.040 18.677 1.868 -13.349 -99.200 -91.000 TRP6 302 1.020 20.052 0.753 -11.775 -99.200 -91.000 TYR 304 0.840 13.191 9.174 -18.662 -99.200 -91.000 HIS 321 0.900 16.497 12.609 -2.814 -99.200 -91.000 PHE 323 1.000 21.015 8.787 -0.191 -99.200 -91.000 PHE 324 1.000 18.082 19.080 -3.805 -99.200 -91.000 TYR 327 0.840 20.280 13.085 -7.164 -99.200 -91.000 TYR 331 0.840 21.941 20.724 -6.576 -99.200 -91.000 HIS 347 0.900 32.548 0.793 -42.620 -99.200 -91.000 TYR 355 0.840 29.056 -9.553 -40.779 -99.200 -91.000 HIS 362 0.900 21.023 -19.589 -40.918 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ewfA1 LEU 14 HA 0.01 -0.08 0.10 -0.75 4.35 3.62 3ewfA1 LEU 14 HB2 0.00 -0.00 0.14 -0.04 1.64 1.74 3ewfA1 LEU 14 HB3 0.01 -0.00 0.05 -0.04 1.64 1.65 3ewfA1 LEU 14 HG 0.00 -0.02 0.01 -0.04 1.64 1.60 3ewfA1 LEU 14 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.88 3ewfA1 LEU 14 HD23 0.00 0.01 -0.13 -0.04 0.89 0.72 3ewfA1 VAL 15 H 0.01 0.26 0.13 -0.55 8.24 8.08 3ewfA1 VAL 15 HA 0.00 0.21 0.90 -0.75 4.13 4.49 3ewfA1 VAL 15 HB 0.01 -0.04 0.13 -0.04 2.12 2.18 3ewfA1 VAL 15 HG13 0.01 0.03 -0.17 -0.04 0.97 0.80 3ewfA1 VAL 15 HG23 0.00 0.00 -0.02 -0.04 0.95 0.89 3ewfA1 PRO 16 HA 0.00 0.09 0.51 -0.51 4.44 4.54 3ewfA1 PRO 16 HB2 0.02 -0.07 -0.01 -0.04 2.28 2.18 3ewfA1 PRO 16 HB3 -0.00 -0.01 0.02 -0.04 2.02 1.98 3ewfA1 PRO 16 HG2 -0.00 0.06 -0.01 -0.04 2.03 2.03 3ewfA1 PRO 16 HG3 -0.01 0.05 0.08 -0.04 2.03 2.11 3ewfA1 PRO 16 HD2 0.00 0.21 0.27 -0.04 3.68 4.12 3ewfA1 PRO 16 HD3 -0.00 0.28 0.36 -0.04 3.65 4.25 3ewfA1 VAL 17 H 0.00 0.60 0.45 -0.55 8.24 8.74 3ewfA1 VAL 17 HA 0.06 0.28 0.93 -0.75 4.13 4.64 3ewfA1 VAL 17 HB -0.01 -0.05 0.20 -0.04 2.12 2.22 3ewfA1 VAL 17 HG13 0.00 -0.04 -0.18 -0.04 0.97 0.72 3ewfA1 VAL 17 HG23 0.02 0.04 -0.06 -0.04 0.95 0.91 3ewfA1 TYR 18 H 0.17 0.71 0.18 -0.55 8.29 8.81 3ewfA1 TYR 18 HA -0.03 0.08 0.91 -0.75 4.56 4.77 3ewfA1 TYR 18 HB2 0.06 0.08 -0.20 -0.04 3.06 2.96 3ewfA1 TYR 18 HB3 0.10 0.00 -0.06 -0.04 2.98 2.98 3ewfA1 TYR 18 HD2 0.12 0.01 -0.13 -0.04 7.15 7.11 3ewfA1 TYR 18 HE2 0.24 -0.06 -0.12 -0.04 6.85 6.87 3ewfA1 ILE 19 H -0.22 0.66 0.28 -0.55 8.25 8.42 3ewfA1 ILE 19 HA -0.09 0.29 0.74 -0.75 4.18 4.36 3ewfA1 ILE 19 HB -0.17 -0.11 0.33 -0.04 1.89 1.90 3ewfA1 ILE 19 HG12 -0.13 0.10 -0.00 -0.04 1.49 1.42 3ewfA1 ILE 19 HG13 -0.13 -0.02 -0.05 -0.04 1.21 0.96 3ewfA1 ILE 19 HG23 -0.27 -0.02 -0.06 -0.04 0.93 0.54 3ewfA1 ILE 19 HD13 -0.08 -0.00 -0.16 -0.04 0.88 0.59 3ewfA1 TYR 20 H 0.01 0.59 0.31 -0.55 8.29 8.65 3ewfA1 TYR 20 HA -0.01 0.02 0.72 -0.75 4.56 4.53 3ewfA1 TYR 20 HB2 -0.24 0.05 -0.25 -0.04 3.06 2.58 3ewfA1 TYR 20 HB3 0.14 0.09 -0.13 -0.04 2.98 3.04 3ewfA1 TYR 20 HD2 -0.04 0.05 -0.11 -0.04 7.15 7.01 3ewfA1 TYR 20 HE2 -0.19 0.01 -0.11 -0.04 6.85 6.52 3ewfA1 SER 21 H -0.95 0.19 0.09 -0.55 8.46 7.24 3ewfA1 SER 21 HA -0.54 0.23 0.52 -0.75 4.49 3.94 3ewfA1 SER 21 HB2 -0.17 0.28 0.14 -0.04 3.95 4.16 3ewfA1 SER 21 HB3 -0.10 -0.07 -0.05 -0.04 3.93 3.68 3ewfA1 PRO 22 HA -0.05 0.07 0.47 -0.51 4.44 4.42 3ewfA1 PRO 22 HB2 -0.01 0.04 0.07 -0.04 2.28 2.34 3ewfA1 PRO 22 HB3 0.06 0.08 0.08 -0.04 2.02 2.20 3ewfA1 PRO 22 HG2 0.05 0.12 0.08 -0.04 2.03 2.24 3ewfA1 PRO 22 HG3 0.16 0.07 0.06 -0.04 2.03 2.28 3ewfA1 PRO 22 HD2 -0.13 0.14 0.21 -0.04 3.68 3.86 3ewfA1 PRO 22 HD3 -0.33 0.21 0.14 -0.04 3.65 3.62 3ewfA1 GLU 23 H -0.07 0.17 -0.20 -0.55 8.60 7.96 3ewfA1 GLU 23 HA 0.01 0.12 0.40 -0.75 4.29 4.06 3ewfA1 GLU 23 HB2 0.00 0.01 0.00 -0.04 2.09 2.06 3ewfA1 GLU 23 HB3 0.03 0.05 -0.02 -0.04 1.99 2.00 3ewfA1 GLU 23 HG2 0.01 0.07 0.00 -0.04 2.34 2.38 3ewfA1 GLU 23 HG3 0.01 0.03 -0.00 -0.04 2.34 2.34 3ewfA1 TYR 24 H 0.02 0.07 -0.31 -0.55 8.29 7.52 3ewfA1 TYR 24 HA -0.03 0.09 0.40 -0.75 4.56 4.26 3ewfA1 TYR 24 HB2 -0.09 0.06 0.02 -0.04 3.06 3.01 3ewfA1 TYR 24 HB3 -0.17 0.04 0.14 -0.04 2.98 2.95 3ewfA1 TYR 24 HD2 -0.03 -0.02 -0.08 -0.04 7.15 6.98 3ewfA1 TYR 24 HE2 0.02 -0.02 -0.26 -0.04 6.85 6.55 3ewfA1 VAL 25 H -0.06 0.63 0.02 -0.55 8.24 8.28 3ewfA1 VAL 25 HA -0.18 -0.00 0.35 -0.75 4.13 3.53 3ewfA1 VAL 25 HB 0.07 0.12 0.10 -0.04 2.12 2.36 3ewfA1 VAL 25 HG13 0.13 -0.02 -0.30 -0.04 0.97 0.74 3ewfA1 VAL 25 HG23 0.20 -0.00 0.00 -0.04 0.95 1.10 3ewfA1 SER 26 H -0.02 0.46 -0.36 -0.55 8.46 8.00 3ewfA1 SER 26 HA -0.01 -0.02 0.38 -0.75 4.49 4.09 3ewfA1 SER 26 HB2 0.02 0.04 0.12 -0.04 3.95 4.09 3ewfA1 SER 26 HB3 -0.00 0.12 0.15 -0.04 3.93 4.16 3ewfA1 MET 27 H -0.08 0.42 -0.27 -0.55 8.47 7.99 3ewfA1 MET 27 HA -0.29 0.08 0.49 -0.75 4.52 4.04 3ewfA1 MET 27 HB2 -0.00 0.12 0.19 -0.04 2.15 2.42 3ewfA1 MET 27 HB3 0.05 -0.09 -0.03 -0.04 2.03 1.92 3ewfA1 MET 27 HG2 0.30 -0.02 -0.01 -0.04 2.63 2.86 3ewfA1 MET 27 HG3 0.10 0.14 0.03 -0.04 2.56 2.78 3ewfA1 MET 27 HE3 0.12 -0.01 -0.11 -0.04 2.10 2.05 3ewfA1 CYS 28 H -0.26 0.52 -0.07 -0.55 8.50 8.14 3ewfA1 CYS 28 HA -0.21 0.05 0.47 -0.75 4.58 4.13 3ewfA1 CYS 28 HB2 -0.21 0.04 0.15 -0.04 2.97 2.91 3ewfA1 CYS 28 HB3 -0.07 -0.04 0.07 -0.04 2.97 2.89 3ewfA1 ASP 29 H -0.14 0.54 -0.23 -0.55 8.40 8.02 3ewfA1 ASP 29 HA -0.06 -0.15 0.45 -0.75 4.63 4.12 3ewfA1 ASP 29 HB2 -0.06 0.31 0.14 -0.04 2.71 3.05 3ewfA1 ASP 29 HB3 -0.03 -0.02 0.09 -0.04 2.70 2.69 3ewfA1 SER 30 H -0.32 0.30 -0.80 -0.55 8.46 7.09 3ewfA1 SER 30 HA -0.15 0.10 0.55 -0.75 4.49 4.23 3ewfA1 SER 30 HB2 -0.34 0.02 0.07 -0.04 3.95 3.67 3ewfA1 SER 30 HB3 -0.99 0.19 0.08 -0.04 3.93 3.16 3ewfA1 LEU 31 H -0.21 0.42 -0.27 -0.55 8.37 7.76 3ewfA1 LEU 31 HA -0.14 -0.02 0.46 -0.75 4.35 3.89 3ewfA1 LEU 31 HB2 -0.13 0.19 0.14 -0.04 1.64 1.80 3ewfA1 LEU 31 HB3 -0.17 -0.11 -0.02 -0.04 1.64 1.30 3ewfA1 LEU 31 HG -0.22 -0.03 0.06 -0.04 1.64 1.41 3ewfA1 LEU 31 HD13 -0.20 -0.00 0.01 -0.04 0.93 0.69 3ewfA1 LEU 31 HD23 -0.38 -0.00 0.06 -0.04 0.89 0.53 3ewfA1 ALA 32 H -0.07 0.11 0.21 -0.55 8.40 8.10 3ewfA1 ALA 32 HA -0.07 0.11 0.38 -0.75 4.34 4.00 3ewfA1 ALA 32 HB3 -0.06 -0.00 0.14 -0.04 1.41 1.44 3ewfA1 LYS 33 H -0.20 0.05 -0.06 -0.55 8.42 7.67 3ewfA1 LYS 33 HA -0.23 0.14 0.57 -0.75 4.32 4.05 3ewfA1 LYS 33 HB2 -0.48 -0.03 0.10 -0.04 1.87 1.43 3ewfA1 LYS 33 HB3 -0.48 -0.03 0.07 -0.04 1.79 1.32 3ewfA1 LYS 33 HG2 -2.10 -0.01 0.08 -0.04 1.46 -0.61 3ewfA1 LYS 33 HG3 -0.92 -0.01 0.08 -0.04 1.46 0.58 3ewfA1 LYS 33 HD2 -0.33 0.01 -0.17 -0.04 1.69 1.16 3ewfA1 LYS 33 HD3 -0.35 -0.02 0.06 -0.04 1.68 1.33 3ewfA1 LYS 33 HE2 -0.39 0.09 0.13 -0.04 2.99 2.78 3ewfA1 LYS 33 HE3 -0.52 -0.07 0.03 -0.04 2.99 2.38 3ewfA1 ILE 34 H -0.08 0.35 -0.45 -0.55 8.25 7.53 3ewfA1 ILE 34 HA -0.01 0.19 0.80 -0.75 4.18 4.40 3ewfA1 ILE 34 HB 0.04 -0.11 0.17 -0.04 1.89 1.95 3ewfA1 ILE 34 HG12 0.00 -0.11 -0.13 -0.04 1.49 1.22 3ewfA1 ILE 34 HG13 -0.00 0.10 0.01 -0.04 1.21 1.27 3ewfA1 ILE 34 HG23 0.11 -0.00 -0.19 -0.04 0.93 0.81 3ewfA1 ILE 34 HD13 0.31 -0.02 0.00 -0.04 0.88 1.13 3ewfA1 PRO 35 HA -0.06 0.32 0.52 -0.51 4.44 4.71 3ewfA1 PRO 35 HB2 -0.03 -0.06 0.09 -0.04 2.28 2.24 3ewfA1 PRO 35 HB3 -0.03 0.03 0.10 -0.04 2.02 2.08 3ewfA1 PRO 35 HG2 -0.04 -0.01 0.09 -0.04 2.03 2.03 3ewfA1 PRO 35 HG3 -0.06 0.14 0.06 -0.04 2.03 2.13 3ewfA1 PRO 35 HD2 -0.04 0.03 0.05 -0.04 3.68 3.68 3ewfA1 PRO 35 HD3 -0.06 0.16 -0.23 -0.04 3.65 3.48 3ewfA1 LYS 36 H -0.04 0.43 0.39 -0.55 8.42 8.64 3ewfA1 LYS 36 HA -0.01 -0.05 0.44 -0.75 4.32 3.95 3ewfA1 LYS 36 HB2 -0.07 0.24 0.16 -0.04 1.87 2.17 3ewfA1 LYS 36 HB3 -0.02 -0.10 0.15 -0.04 1.79 1.77 3ewfA1 LYS 36 HG2 0.05 -0.01 -0.02 -0.04 1.46 1.44 3ewfA1 LYS 36 HG3 0.00 -0.00 -0.44 -0.04 1.46 0.99 3ewfA1 LYS 36 HD2 0.04 0.04 -0.06 -0.04 1.69 1.67 3ewfA1 LYS 36 HD3 0.17 -0.05 -0.02 -0.04 1.68 1.74 3ewfA1 LYS 36 HE2 0.03 0.04 -0.05 -0.04 2.99 2.96 3ewfA1 LYS 36 HE3 0.07 -0.00 -0.03 -0.04 2.99 2.99 3ewfA1 ARG 37 H -0.05 0.57 -0.53 -0.55 8.46 7.89 3ewfA1 ARG 37 HA -0.13 0.01 0.32 -0.75 4.34 3.79 3ewfA1 ARG 37 HB2 -0.05 0.15 0.03 -0.04 1.90 2.00 3ewfA1 ARG 37 HB3 0.04 0.02 0.05 -0.04 1.80 1.86 3ewfA1 ARG 37 HG2 -0.08 -0.08 -0.07 -0.04 1.67 1.39 3ewfA1 ARG 37 HG3 -0.16 -0.08 0.04 -0.04 1.67 1.43 3ewfA1 ARG 37 HD2 -0.28 -0.04 -0.03 -0.04 3.22 2.84 3ewfA1 ARG 37 HD3 -0.09 0.08 0.03 -0.04 3.22 3.20 3ewfA1 ALA 38 H 0.02 0.20 -0.21 -0.55 8.40 7.86 3ewfA1 ALA 38 HA 0.16 0.07 0.32 -0.75 4.34 4.14 3ewfA1 ALA 38 HB3 0.02 0.03 0.01 -0.04 1.41 1.43 3ewfA1 SER 39 H 0.04 0.14 -0.29 -0.55 8.46 7.81 3ewfA1 SER 39 HA 0.23 0.01 0.39 -0.75 4.49 4.36 3ewfA1 SER 39 HB2 0.12 0.14 0.13 -0.04 3.95 4.29 3ewfA1 SER 39 HB3 0.40 0.00 -0.05 -0.04 3.93 4.24 3ewfA1 MET 40 H -0.21 0.54 -0.11 -0.55 8.47 8.13 3ewfA1 MET 40 HA -0.30 -0.02 0.36 -0.75 4.52 3.80 3ewfA1 MET 40 HB2 -0.25 0.11 0.09 -0.04 2.15 2.07 3ewfA1 MET 40 HB3 -0.22 -0.02 -0.05 -0.04 2.03 1.69 3ewfA1 MET 40 HG2 -1.94 -0.06 -0.02 -0.04 2.63 0.56 3ewfA1 MET 40 HG3 -0.88 0.18 0.02 -0.04 2.56 1.84 3ewfA1 MET 40 HE3 -0.23 0.00 -0.13 -0.04 2.10 1.70 3ewfA1 VAL 41 H 0.03 0.60 -0.19 -0.55 8.24 8.13 3ewfA1 VAL 41 HA 0.04 0.02 0.40 -0.75 4.13 3.84 3ewfA1 VAL 41 HB 0.24 0.07 0.14 -0.04 2.12 2.53 3ewfA1 VAL 41 HG13 0.23 -0.01 -0.18 -0.04 0.97 0.97 3ewfA1 VAL 41 HG23 0.10 0.04 -0.07 -0.04 0.95 0.98 3ewfA1 HIS 42 H 0.29 0.59 -0.01 -0.55 8.41 8.74 3ewfA1 HIS 42 HA 0.24 0.03 0.36 -0.75 4.63 4.50 3ewfA1 HIS 42 HB2 0.27 -0.02 0.09 -0.04 3.26 3.57 3ewfA1 HIS 42 HB3 0.18 0.05 0.14 -0.04 3.20 3.53 3ewfA1 HIS 42 HD2 0.08 0.00 -0.11 -0.04 6.97 6.90 3ewfA1 HIS 42 HE1 -0.62 0.05 -0.08 -0.04 7.75 7.06 3ewfA1 SER 43 H 0.19 0.79 -0.15 -0.55 8.46 8.75 3ewfA1 SER 43 HA -0.07 -0.03 0.36 -0.75 4.49 4.00 3ewfA1 SER 43 HB2 0.43 0.21 0.11 -0.04 3.95 4.65 3ewfA1 SER 43 HB3 0.43 0.06 0.08 -0.04 3.93 4.47 3ewfA1 LEU 44 H 0.03 0.65 -0.16 -0.55 8.37 8.35 3ewfA1 LEU 44 HA -0.43 0.04 0.44 -0.75 4.35 3.65 3ewfA1 LEU 44 HB2 0.01 -0.00 0.05 -0.04 1.64 1.66 3ewfA1 LEU 44 HB3 0.02 0.09 0.06 -0.04 1.64 1.78 3ewfA1 LEU 44 HG 0.14 -0.00 -0.18 -0.04 1.64 1.56 3ewfA1 LEU 44 HD13 -0.29 -0.01 -0.05 -0.04 0.93 0.54 3ewfA1 LEU 44 HD23 0.10 0.02 -0.26 -0.04 0.89 0.72 3ewfA1 ILE 45 H -0.01 0.52 -0.16 -0.55 8.25 8.04 3ewfA1 ILE 45 HA 0.05 0.06 0.40 -0.75 4.18 3.94 3ewfA1 ILE 45 HB 0.01 0.10 0.18 -0.04 1.89 2.14 3ewfA1 ILE 45 HG12 0.10 0.00 -0.00 -0.04 1.49 1.55 3ewfA1 ILE 45 HG13 0.09 0.11 0.01 -0.04 1.21 1.37 3ewfA1 ILE 45 HG23 -0.13 -0.03 -0.21 -0.04 0.93 0.52 3ewfA1 ILE 45 HD13 0.42 -0.03 -0.16 -0.04 0.88 1.08 3ewfA1 GLU 46 H -0.31 0.75 -0.06 -0.55 8.60 8.43 3ewfA1 GLU 46 HA -0.38 -0.11 0.44 -0.75 4.29 3.49 3ewfA1 GLU 46 HB2 -0.90 -0.04 0.06 -0.04 2.09 1.17 3ewfA1 GLU 46 HB3 -0.43 0.10 0.14 -0.04 1.99 1.76 3ewfA1 GLU 46 HG2 -0.22 0.05 -0.22 -0.04 2.34 1.92 3ewfA1 GLU 46 HG3 -0.70 -0.04 0.02 -0.04 2.34 1.59 3ewfA1 ALA 47 H -0.17 0.52 -0.21 -0.55 8.40 7.99 3ewfA1 ALA 47 HA -0.10 0.01 0.41 -0.75 4.34 3.90 3ewfA1 ALA 47 HB3 -0.28 0.02 0.06 -0.04 1.41 1.16 3ewfA1 TYR 48 H 0.06 0.29 -0.60 -0.55 8.29 7.49 3ewfA1 TYR 48 HA -0.03 0.13 0.73 -0.75 4.56 4.64 3ewfA1 TYR 48 HB2 -0.04 0.10 0.13 -0.04 3.06 3.20 3ewfA1 TYR 48 HB3 -0.02 -0.06 0.09 -0.04 2.98 2.95 3ewfA1 TYR 48 HD2 -0.05 0.11 0.03 -0.04 7.15 7.19 3ewfA1 TYR 48 HE2 -0.04 -0.07 -0.01 -0.04 6.85 6.68 3ewfA1 ALA 49 H 0.07 0.47 -0.44 -0.55 8.40 7.96 3ewfA1 ALA 49 HA 0.24 0.00 0.36 -0.75 4.34 4.19 3ewfA1 ALA 49 HB3 0.03 0.05 0.01 -0.04 1.41 1.45 3ewfA1 LEU 50 H 0.12 0.40 -0.20 -0.55 8.37 8.15 3ewfA1 LEU 50 HA 0.00 0.19 0.46 -0.75 4.35 4.26 3ewfA1 LEU 50 HB2 0.01 -0.05 -0.04 -0.04 1.64 1.51 3ewfA1 LEU 50 HB3 -0.01 0.03 -0.08 -0.04 1.64 1.55 3ewfA1 LEU 50 HG 0.09 0.02 -0.11 -0.04 1.64 1.60 3ewfA1 LEU 50 HD13 -0.04 -0.03 -0.08 -0.04 0.93 0.74 3ewfA1 LEU 50 HD23 0.01 0.02 -0.12 -0.04 0.89 0.75 3ewfA1 HIS 51 H 0.34 0.10 -0.21 -0.55 8.41 8.10 3ewfA1 HIS 51 HA -0.26 0.10 0.30 -0.75 4.63 4.02 3ewfA1 HIS 51 HB2 -0.10 0.03 -0.02 -0.04 3.26 3.12 3ewfA1 HIS 51 HB3 -0.27 -0.05 -0.04 -0.04 3.20 2.80 3ewfA1 HIS 51 HD2 0.02 -0.00 -0.11 -0.04 6.97 6.83 3ewfA1 HIS 51 HE1 -0.04 0.14 0.08 -0.04 7.75 7.88 3ewfA1 LYS 52 H -0.45 0.15 -0.58 -0.55 8.42 6.99 3ewfA1 LYS 52 HA -0.28 0.05 0.43 -0.75 4.32 3.77 3ewfA1 LYS 52 HB2 -0.18 0.24 0.03 -0.04 1.87 1.92 3ewfA1 LYS 52 HB3 -0.16 -0.02 0.08 -0.04 1.79 1.65 3ewfA1 LYS 52 HG2 -1.16 -0.18 -0.03 -0.04 1.46 0.04 3ewfA1 LYS 52 HG3 -0.23 0.05 0.05 -0.04 1.46 1.29 3ewfA1 LYS 52 HD2 -0.22 0.03 0.02 -0.04 1.69 1.47 3ewfA1 LYS 52 HD3 -0.19 -0.06 -0.01 -0.04 1.68 1.38 3ewfA1 LYS 52 HE2 -0.09 0.05 0.03 -0.04 2.99 2.94 3ewfA1 LYS 52 HE3 -0.05 -0.04 0.01 -0.04 2.99 2.88 3ewfA1 GLN 53 H -0.09 0.32 -0.52 -0.55 8.47 7.63 3ewfA1 GLN 53 HA -0.04 0.15 0.77 -0.75 4.36 4.49 3ewfA1 GLN 53 HB2 -0.03 0.08 0.09 -0.04 2.15 2.25 3ewfA1 GLN 53 HB3 -0.02 0.01 0.18 -0.04 2.02 2.15 3ewfA1 GLN 53 HG2 -0.03 -0.01 -0.02 -0.04 2.40 2.30 3ewfA1 GLN 53 HG3 -0.05 -0.07 -0.14 -0.04 2.39 2.10 3ewfA1 GLN 53 HE21 -0.00 -0.05 -0.04 -0.04 6.97 6.84 3ewfA1 GLN 53 HE22 -0.02 0.07 -0.01 -0.04 7.69 7.69 3ewfA1 MET 54 H -0.04 0.34 -0.40 -0.55 8.47 7.82 3ewfA1 MET 54 HA 0.01 0.25 0.82 -0.75 4.52 4.85 3ewfA1 MET 54 HB2 0.00 -0.12 -0.10 -0.04 2.15 1.89 3ewfA1 MET 54 HB3 0.08 0.05 -0.14 -0.04 2.03 1.98 3ewfA1 MET 54 HG2 0.01 0.11 -0.16 -0.04 2.63 2.55 3ewfA1 MET 54 HG3 -0.03 0.07 -0.38 -0.04 2.56 2.18 3ewfA1 MET 54 HE3 -0.38 -0.01 -0.33 -0.04 2.10 1.33 3ewfA1 ARG 55 H 0.05 0.85 0.22 -0.55 8.46 9.03 3ewfA1 ARG 55 HA 0.05 0.09 0.78 -0.75 4.34 4.51 3ewfA1 ARG 55 HB2 0.03 0.07 0.03 -0.04 1.90 1.99 3ewfA1 ARG 55 HB3 0.04 0.01 0.15 -0.04 1.80 1.97 3ewfA1 ARG 55 HG2 0.05 -0.07 -0.25 -0.04 1.67 1.35 3ewfA1 ARG 55 HG3 0.04 -0.02 -0.00 -0.04 1.67 1.65 3ewfA1 ARG 55 HD2 0.02 0.04 0.01 -0.04 3.22 3.25 3ewfA1 ARG 55 HD3 0.03 0.07 -0.01 -0.04 3.22 3.27 3ewfA1 ILE 56 H 0.11 0.22 0.17 -0.55 8.25 8.19 3ewfA1 ILE 56 HA 0.24 0.18 0.71 -0.75 4.18 4.56 3ewfA1 ILE 56 HB 0.18 -0.02 0.16 -0.04 1.89 2.17 3ewfA1 ILE 56 HG12 0.40 -0.04 -0.06 -0.04 1.49 1.75 3ewfA1 ILE 56 HG13 0.18 0.22 -0.01 -0.04 1.21 1.56 3ewfA1 ILE 56 HG23 0.34 -0.03 -0.16 -0.04 0.93 1.03 3ewfA1 ILE 56 HD13 0.28 -0.04 -0.05 -0.04 0.88 1.03 3ewfA1 VAL 57 H 0.10 0.55 0.33 -0.55 8.24 8.67 3ewfA1 VAL 57 HA 0.04 0.15 0.97 -0.75 4.13 4.53 3ewfA1 VAL 57 HB -0.00 -0.08 -0.01 -0.04 2.12 1.98 3ewfA1 VAL 57 HG13 -0.02 0.02 -0.18 -0.04 0.97 0.76 3ewfA1 VAL 57 HG23 0.03 0.06 -0.20 -0.04 0.95 0.80 3ewfA1 LYS 58 H 0.00 0.13 0.15 -0.55 8.42 8.15 3ewfA1 LYS 58 HA -0.08 0.29 0.62 -0.75 4.32 4.40 3ewfA1 LYS 58 HB2 -0.02 -0.01 0.16 -0.04 1.87 1.96 3ewfA1 LYS 58 HB3 -0.03 -0.02 0.12 -0.04 1.79 1.82 3ewfA1 LYS 58 HG2 -0.07 0.18 -0.11 -0.04 1.46 1.42 3ewfA1 LYS 58 HG3 -0.08 -0.10 0.12 -0.04 1.46 1.35 3ewfA1 LYS 58 HD2 -0.02 -0.01 0.05 -0.04 1.69 1.67 3ewfA1 LYS 58 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 3ewfA1 LYS 58 HE2 -0.04 -0.13 0.04 -0.04 2.99 2.81 3ewfA1 LYS 58 HE3 -0.02 -0.00 0.01 -0.04 2.99 2.94 3ewfA1 PRO 59 HA -0.14 0.11 0.52 -0.51 4.44 4.42 3ewfA1 PRO 59 HB2 -0.36 0.08 -0.11 -0.04 2.28 1.85 3ewfA1 PRO 59 HB3 -0.38 0.03 0.06 -0.04 2.02 1.69 3ewfA1 PRO 59 HG2 -0.34 -0.03 -0.04 -0.04 2.03 1.59 3ewfA1 PRO 59 HG3 -1.01 -0.05 -0.07 -0.04 2.03 0.87 3ewfA1 PRO 59 HD2 -0.18 -0.01 0.07 -0.04 3.68 3.53 3ewfA1 PRO 59 HD3 -0.23 0.18 0.08 -0.04 3.65 3.65 3ewfA1 LYS 60 H -0.09 0.16 0.06 -0.55 8.42 8.00 3ewfA1 LYS 60 HA -0.05 0.13 0.70 -0.75 4.32 4.34 3ewfA1 LYS 60 HB2 -0.03 -0.02 -0.01 -0.04 1.87 1.77 3ewfA1 LYS 60 HB3 -0.02 0.03 0.01 -0.04 1.79 1.76 3ewfA1 LYS 60 HG2 -0.03 0.03 -0.09 -0.04 1.46 1.33 3ewfA1 LYS 60 HG3 -0.04 0.04 -0.05 -0.04 1.46 1.37 3ewfA1 LYS 60 HD2 -0.01 -0.00 -0.04 -0.04 1.69 1.59 3ewfA1 LYS 60 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.58 3ewfA1 LYS 60 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 3ewfA1 LYS 60 HE3 -0.01 0.05 -0.03 -0.04 2.99 2.95 3ewfA1 VAL 61 H -0.03 0.13 0.08 -0.55 8.24 7.87 3ewfA1 VAL 61 HA -0.03 0.10 0.57 -0.75 4.13 4.01 3ewfA1 VAL 61 HB -0.03 0.02 -0.10 -0.04 2.12 1.97 3ewfA1 VAL 61 HG13 -0.01 0.00 -0.05 -0.04 0.97 0.88 3ewfA1 VAL 61 HG23 -0.01 -0.00 -0.10 -0.04 0.95 0.80 3ewfA1 ALA 62 H -0.03 0.45 0.22 -0.55 8.40 8.49 3ewfA1 ALA 62 HA 0.00 0.06 0.41 -0.75 4.34 4.07 3ewfA1 ALA 62 HB3 0.01 -0.02 -0.03 -0.04 1.41 1.33 3ewfA1 SER 63 H 0.02 0.11 0.17 -0.55 8.46 8.21 3ewfA1 SER 63 HA 0.03 0.21 0.58 -0.75 4.49 4.55 3ewfA1 SER 63 HB2 0.03 0.00 0.14 -0.04 3.95 4.08 3ewfA1 SER 63 HB3 0.02 0.18 0.11 -0.04 3.93 4.20 3ewfA1 MET 64 H 0.06 0.23 0.14 -0.55 8.47 8.35 3ewfA1 MET 64 HA 0.11 0.09 0.33 -0.75 4.52 4.30 3ewfA1 MET 64 HB2 0.09 0.04 0.11 -0.04 2.15 2.35 3ewfA1 MET 64 HB3 0.05 0.02 0.04 -0.04 2.03 2.10 3ewfA1 MET 64 HG2 0.04 0.04 -0.04 -0.04 2.63 2.63 3ewfA1 MET 64 HG3 0.06 0.02 -0.07 -0.04 2.56 2.52 3ewfA1 MET 64 HE3 -0.05 0.01 -0.06 -0.04 2.10 1.96 3ewfA1 GLU 65 H 0.04 0.03 -0.32 -0.55 8.60 7.81 3ewfA1 GLU 65 HA 0.05 0.15 0.38 -0.75 4.29 4.11 3ewfA1 GLU 65 HB2 0.03 -0.09 0.04 -0.04 2.09 2.03 3ewfA1 GLU 65 HB3 0.03 0.11 -0.15 -0.04 1.99 1.95 3ewfA1 GLU 65 HG2 0.03 0.08 -0.03 -0.04 2.34 2.38 3ewfA1 GLU 65 HG3 0.03 -0.04 -0.05 -0.04 2.34 2.24 3ewfA1 GLU 66 H 0.05 -0.00 -0.22 -0.55 8.60 7.88 3ewfA1 GLU 66 HA 0.06 0.17 0.41 -0.75 4.29 4.17 3ewfA1 GLU 66 HB2 0.04 -0.06 0.11 -0.04 2.09 2.15 3ewfA1 GLU 66 HB3 0.05 0.07 -0.03 -0.04 1.99 2.04 3ewfA1 GLU 66 HG2 0.04 0.13 -0.01 -0.04 2.34 2.46 3ewfA1 GLU 66 HG3 0.03 -0.11 0.05 -0.04 2.34 2.27 3ewfA1 MET 67 H 0.08 0.54 -0.18 -0.55 8.47 8.36 3ewfA1 MET 67 HA 0.18 0.01 0.34 -0.75 4.52 4.30 3ewfA1 MET 67 HB2 0.11 0.10 -0.01 -0.04 2.15 2.31 3ewfA1 MET 67 HB3 0.18 -0.05 -0.04 -0.04 2.03 2.08 3ewfA1 MET 67 HG2 0.07 -0.08 -0.09 -0.04 2.63 2.50 3ewfA1 MET 67 HG3 0.04 0.11 -0.17 -0.04 2.56 2.50 3ewfA1 MET 67 HE3 -0.03 0.01 -0.36 -0.04 2.10 1.68 3ewfA1 ALA 68 H 0.10 0.30 -0.51 -0.55 8.40 7.75 3ewfA1 ALA 68 HA 0.11 0.30 0.43 -0.75 4.34 4.42 3ewfA1 ALA 68 HB3 0.06 -0.01 0.09 -0.04 1.41 1.51 3ewfA1 THR 69 H 0.10 0.35 -0.69 -0.55 8.28 7.49 3ewfA1 THR 69 HA 0.06 0.05 0.41 -0.75 4.39 4.17 3ewfA1 THR 69 HB 0.08 -0.02 0.07 -0.04 4.32 4.41 3ewfA1 THR 69 HG23 0.06 0.01 0.06 -0.04 1.22 1.31 3ewfA1 PHE 70 H 0.13 0.17 -0.39 -0.55 8.34 7.70 3ewfA1 PHE 70 HA -0.10 0.21 0.78 -0.75 4.62 4.76 3ewfA1 PHE 70 HB2 -0.13 0.06 -0.17 -0.04 3.15 2.87 3ewfA1 PHE 70 HB3 -0.21 -0.05 0.01 -0.04 3.06 2.76 3ewfA1 PHE 70 HD2 -0.59 0.03 -0.04 -0.04 7.28 6.63 3ewfA1 PHE 70 HE2 -0.21 0.03 -0.20 -0.04 7.38 6.97 3ewfA1 PHE 70 HZ -0.15 -0.02 -0.02 -0.04 7.32 7.10 3ewfA1 HIS 71 H 0.06 0.42 0.23 -0.55 8.41 8.57 3ewfA1 HIS 71 HA -0.31 0.14 0.78 -0.75 4.63 4.50 3ewfA1 HIS 71 HB2 0.12 0.02 0.03 -0.04 3.26 3.39 3ewfA1 HIS 71 HB3 0.21 0.00 0.06 -0.04 3.20 3.42 3ewfA1 HIS 71 HD2 0.24 0.02 0.03 -0.04 6.97 7.21 3ewfA1 HIS 71 HE1 0.25 0.09 -0.35 -0.04 7.75 7.70 3ewfA1 THR 72 H 0.04 0.37 0.20 -0.55 8.28 8.34 3ewfA1 THR 72 HA 0.02 0.21 0.48 -0.75 4.39 4.34 3ewfA1 THR 72 HB 0.04 -0.04 0.13 -0.04 4.32 4.40 3ewfA1 THR 72 HG23 -0.04 0.06 -0.04 -0.04 1.22 1.16 3ewfA1 ASP 73 H 0.03 0.22 0.18 -0.55 8.40 8.28 3ewfA1 ASP 73 HA 0.03 0.11 0.42 -0.75 4.63 4.43 3ewfA1 ASP 73 HB2 0.02 -0.00 0.15 -0.04 2.71 2.83 3ewfA1 ASP 73 HB3 0.00 0.01 -0.00 -0.04 2.70 2.67 3ewfA1 ALA 74 H 0.05 0.11 -0.10 -0.55 8.40 7.91 3ewfA1 ALA 74 HA 0.01 0.08 0.35 -0.75 4.34 4.02 3ewfA1 ALA 74 HB3 0.14 0.02 0.06 -0.04 1.41 1.60 3ewfA1 TYR 75 H 0.12 0.10 -0.23 -0.55 8.29 7.72 3ewfA1 TYR 75 HA -0.80 0.05 0.38 -0.75 4.56 3.43 3ewfA1 TYR 75 HB2 0.03 0.03 0.11 -0.04 3.06 3.19 3ewfA1 TYR 75 HB3 -0.01 0.13 0.16 -0.04 2.98 3.22 3ewfA1 TYR 75 HD2 -0.09 0.03 -0.06 -0.04 7.15 7.00 3ewfA1 TYR 75 HE2 -0.08 0.12 0.00 -0.04 6.85 6.85 3ewfA1 LEU 76 H 0.01 0.59 -0.15 -0.55 8.37 8.28 3ewfA1 LEU 76 HA -0.21 -0.01 0.35 -0.75 4.35 3.72 3ewfA1 LEU 76 HB2 0.01 0.06 0.09 -0.04 1.64 1.76 3ewfA1 LEU 76 HB3 0.07 -0.07 -0.05 -0.04 1.64 1.54 3ewfA1 LEU 76 HG 0.16 0.17 -0.14 -0.04 1.64 1.79 3ewfA1 LEU 76 HD13 0.13 -0.01 -0.26 -0.04 0.93 0.75 3ewfA1 LEU 76 HD23 0.10 -0.03 -0.08 -0.04 0.89 0.84 3ewfA1 GLN 77 H -0.13 0.79 -0.16 -0.55 8.47 8.42 3ewfA1 GLN 77 HA -0.23 -0.01 0.37 -0.75 4.36 3.74 3ewfA1 GLN 77 HB2 -0.10 0.12 0.14 -0.04 2.15 2.26 3ewfA1 GLN 77 HB3 -0.11 -0.06 0.00 -0.04 2.02 1.81 3ewfA1 GLN 77 HG2 -0.05 0.38 0.02 -0.04 2.40 2.70 3ewfA1 GLN 77 HG3 -0.05 -0.06 -0.04 -0.04 2.39 2.20 3ewfA1 GLN 77 HE21 -0.04 -0.02 -0.04 -0.04 6.97 6.83 3ewfA1 GLN 77 HE22 -0.03 -0.02 -0.00 -0.04 7.69 7.60 3ewfA1 HIS 78 H -0.24 0.56 -0.14 -0.55 8.41 8.05 3ewfA1 HIS 78 HA -0.28 -0.02 0.42 -0.75 4.63 3.99 3ewfA1 HIS 78 HB2 -0.50 0.05 0.11 -0.04 3.26 2.88 3ewfA1 HIS 78 HB3 -0.71 0.15 0.18 -0.04 3.20 2.79 3ewfA1 HIS 78 HD2 -0.05 0.07 -0.12 -0.04 6.97 6.83 3ewfA1 HIS 78 HE1 -0.40 -0.14 -0.08 -0.04 7.75 7.09 3ewfA1 LEU 79 H -0.43 0.75 -0.04 -0.55 8.37 8.10 3ewfA1 LEU 79 HA -0.26 -0.01 0.33 -0.75 4.35 3.66 3ewfA1 LEU 79 HB2 -0.52 0.21 0.13 -0.04 1.64 1.42 3ewfA1 LEU 79 HB3 0.05 -0.02 -0.02 -0.04 1.64 1.61 3ewfA1 LEU 79 HG -0.29 0.06 -0.02 -0.04 1.64 1.35 3ewfA1 LEU 79 HD13 -0.00 -0.02 -0.10 -0.04 0.93 0.76 3ewfA1 LEU 79 HD23 0.02 -0.04 -0.07 -0.04 0.89 0.75 3ewfA1 GLN 80 H -0.52 0.65 -0.17 -0.55 8.47 7.88 3ewfA1 GLN 80 HA -0.70 -0.11 0.37 -0.75 4.36 3.16 3ewfA1 GLN 80 HB2 -1.87 0.02 0.09 -0.04 2.15 0.34 3ewfA1 GLN 80 HB3 -0.63 0.16 0.11 -0.04 2.02 1.62 3ewfA1 GLN 80 HG2 -0.44 0.02 -0.14 -0.04 2.40 1.79 3ewfA1 GLN 80 HG3 -0.81 -0.09 0.03 -0.04 2.39 1.48 3ewfA1 GLN 80 HE21 -0.11 -0.01 -0.03 -0.04 6.97 6.78 3ewfA1 GLN 80 HE22 -0.20 -0.03 -0.03 -0.04 7.69 7.38 3ewfA1 LYS 81 H -0.37 0.51 -0.25 -0.55 8.42 7.76 3ewfA1 LYS 81 HA -0.21 0.04 0.53 -0.75 4.32 3.92 3ewfA1 LYS 81 HB2 -0.21 0.09 0.14 -0.04 1.87 1.84 3ewfA1 LYS 81 HB3 -0.35 0.06 0.26 -0.04 1.79 1.72 3ewfA1 LYS 81 HG2 -0.17 -0.05 -0.15 -0.04 1.46 1.04 3ewfA1 LYS 81 HG3 -0.12 -0.02 0.05 -0.04 1.46 1.32 3ewfA1 LYS 81 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 3ewfA1 LYS 81 HD3 -0.08 0.02 -0.01 -0.04 1.68 1.58 3ewfA1 LYS 81 HE2 -0.18 0.04 0.02 -0.04 2.99 2.83 3ewfA1 LYS 81 HE3 -0.35 -0.05 0.00 -0.04 2.99 2.55 3ewfA1 VAL 82 H -0.44 0.69 0.13 -0.55 8.24 8.07 3ewfA1 VAL 82 HA -0.16 -0.02 0.51 -0.75 4.13 3.71 3ewfA1 VAL 82 HB -0.13 0.14 0.18 -0.04 2.12 2.27 3ewfA1 VAL 82 HG13 -0.53 -0.01 0.10 -0.04 0.97 0.50 3ewfA1 VAL 82 HG23 -0.26 0.06 -0.02 -0.04 0.95 0.69 3ewfA1 SER 83 H -0.21 0.45 -0.46 -0.55 8.46 7.69 3ewfA1 SER 83 HA -0.12 0.09 0.43 -0.75 4.49 4.14 3ewfA1 SER 83 HB2 -0.09 0.10 0.09 -0.04 3.95 4.01 3ewfA1 SER 83 HB3 -0.15 0.26 0.12 -0.04 3.93 4.12 3ewfA1 GLN 84 H -0.14 0.46 -0.35 -0.55 8.47 7.89 3ewfA1 GLN 84 HA -0.09 0.01 0.40 -0.75 4.36 3.93 3ewfA1 GLN 84 HB2 -0.09 0.04 0.22 -0.04 2.15 2.28 3ewfA1 GLN 84 HB3 -0.07 -0.03 0.03 -0.04 2.02 1.92 3ewfA1 GLN 84 HG2 -0.15 0.23 0.31 -0.04 2.40 2.75 3ewfA1 GLN 84 HG3 -0.10 -0.06 0.13 -0.04 2.39 2.32 3ewfA1 GLN 84 HE21 -0.10 -0.05 0.02 -0.04 6.97 6.79 3ewfA1 GLN 84 HE22 -0.15 0.02 0.01 -0.04 7.69 7.54 3ewfA1 GLU 85 H -0.06 0.11 -0.07 -0.55 8.60 8.04 3ewfA1 GLU 85 HA -0.03 0.24 0.89 -0.75 4.29 4.63 3ewfA1 GLU 85 HB2 -0.02 -0.04 0.02 -0.04 2.09 2.00 3ewfA1 GLU 85 HB3 -0.02 0.02 0.16 -0.04 1.99 2.11 3ewfA1 GLU 85 HG2 -0.02 0.07 -0.03 -0.04 2.34 2.31 3ewfA1 GLU 85 HG3 -0.04 -0.09 -0.47 -0.04 2.34 1.71 3ewfA1 GLY 86 H -0.06 0.17 -0.19 -0.55 8.43 7.81 3ewfA1 GLY 86 HA2 -0.04 0.24 0.21 -0.51 4.01 3.91 3ewfA1 GLY 86 HA3 -0.02 -0.06 0.56 -0.51 4.01 3.98 3ewfA1 ASP 87 H -0.04 0.29 0.15 -0.55 8.40 8.26 3ewfA1 ASP 87 HA 0.02 0.10 0.52 -0.75 4.63 4.51 3ewfA1 ASP 87 HB2 0.01 0.05 0.11 -0.04 2.71 2.84 3ewfA1 ASP 87 HB3 -0.01 -0.04 0.28 -0.04 2.70 2.90 3ewfA1 ASP 88 H 0.03 0.32 0.24 -0.55 8.40 8.45 3ewfA1 ASP 88 HA 0.07 0.11 0.78 -0.75 4.63 4.84 3ewfA1 ASP 88 HB2 0.04 0.17 0.03 -0.04 2.71 2.91 3ewfA1 ASP 88 HB3 0.05 0.03 0.10 -0.04 2.70 2.84 3ewfA1 ASP 89 H 0.07 0.01 -0.33 -0.55 8.40 7.61 3ewfA1 ASP 89 HA 0.06 0.26 0.82 -0.75 4.63 5.02 3ewfA1 ASP 89 HB2 0.04 -0.03 -0.01 -0.04 2.71 2.66 3ewfA1 ASP 89 HB3 0.02 0.02 0.11 -0.04 2.70 2.82 3ewfA1 HIS 90 H 0.18 0.11 -0.13 -0.55 8.41 8.03 3ewfA1 HIS 90 HA 0.06 0.16 0.45 -0.75 4.63 4.55 3ewfA1 HIS 90 HB2 0.06 0.07 0.13 -0.04 3.26 3.48 3ewfA1 HIS 90 HB3 0.20 -0.09 0.10 -0.04 3.20 3.37 3ewfA1 HIS 90 HD2 0.04 0.03 0.03 -0.04 6.97 7.02 3ewfA1 HIS 90 HE1 0.14 0.06 0.00 -0.04 7.75 7.91 3ewfA1 PRO 91 HA 0.01 0.13 0.43 -0.51 4.44 4.51 3ewfA1 PRO 91 HB2 -0.05 0.04 0.03 -0.04 2.28 2.26 3ewfA1 PRO 91 HB3 -0.07 0.08 0.14 -0.04 2.02 2.13 3ewfA1 PRO 91 HG2 -0.30 -0.03 0.08 -0.04 2.03 1.73 3ewfA1 PRO 91 HG3 -0.21 0.08 0.09 -0.04 2.03 1.95 3ewfA1 PRO 91 HD2 -1.04 0.02 0.26 -0.04 3.68 2.88 3ewfA1 PRO 91 HD3 -0.22 0.26 0.25 -0.04 3.65 3.90 3ewfA1 ASP 92 H 0.49 0.07 -0.26 -0.55 8.40 8.16 3ewfA1 ASP 92 HA 0.02 0.23 0.80 -0.75 4.63 4.93 3ewfA1 ASP 92 HB2 0.39 -0.01 0.00 -0.04 2.71 3.06 3ewfA1 ASP 92 HB3 0.01 0.02 0.03 -0.04 2.70 2.72 3ewfA1 SER 93 H 0.36 0.25 -0.29 -0.55 8.46 8.24 3ewfA1 SER 93 HA 0.39 0.02 0.31 -0.75 4.49 4.46 3ewfA1 SER 93 HB2 0.23 0.20 -0.01 -0.04 3.95 4.33 3ewfA1 SER 93 HB3 0.25 -0.00 -0.11 -0.04 3.93 4.02 3ewfA1 ILE 94 H 0.09 0.19 -0.32 -0.55 8.25 7.67 3ewfA1 ILE 94 HA 0.07 0.24 0.33 -0.75 4.18 4.07 3ewfA1 ILE 94 HB 0.05 0.02 0.05 -0.04 1.89 1.96 3ewfA1 ILE 94 HG12 0.00 0.01 -0.18 -0.04 1.49 1.28 3ewfA1 ILE 94 HG13 0.03 0.00 0.05 -0.04 1.21 1.25 3ewfA1 ILE 94 HG23 0.00 0.03 -0.05 -0.04 0.93 0.87 3ewfA1 ILE 94 HD13 0.01 -0.00 -0.02 -0.04 0.88 0.83 3ewfA1 GLU 95 H -0.08 0.21 -0.31 -0.55 8.60 7.88 3ewfA1 GLU 95 HA -0.11 0.07 0.46 -0.75 4.29 3.96 3ewfA1 GLU 95 HB2 -0.18 -0.04 0.11 -0.04 2.09 1.95 3ewfA1 GLU 95 HB3 -0.45 0.13 0.10 -0.04 1.99 1.73 3ewfA1 GLU 95 HG2 -0.44 0.02 -0.03 -0.04 2.34 1.85 3ewfA1 GLU 95 HG3 -0.19 -0.01 0.10 -0.04 2.34 2.20 3ewfA1 TYR 96 H 0.00 0.31 -0.36 -0.55 8.29 7.69 3ewfA1 TYR 96 HA 0.03 0.30 0.89 -0.75 4.56 5.02 3ewfA1 TYR 96 HB2 0.05 -0.00 0.12 -0.04 3.06 3.19 3ewfA1 TYR 96 HB3 0.41 -0.09 0.19 -0.04 2.98 3.45 3ewfA1 TYR 96 HD2 -0.44 0.14 -0.06 -0.04 7.15 6.75 3ewfA1 TYR 96 HE2 -0.10 -0.06 -0.07 -0.04 6.85 6.58 3ewfA1 GLY 97 H 0.07 0.40 -0.44 -0.55 8.43 7.91 3ewfA1 GLY 97 HA2 0.06 0.02 0.32 -0.51 4.01 3.89 3ewfA1 GLY 97 HA3 0.06 0.21 0.53 -0.51 4.01 4.31 3ewfA1 LEU 98 H 0.21 0.25 -0.40 -0.55 8.37 7.89 3ewfA1 LEU 98 HA 0.12 0.19 0.47 -0.75 4.35 4.37 3ewfA1 LEU 98 HB2 0.24 -0.11 -0.04 -0.04 1.64 1.69 3ewfA1 LEU 98 HB3 0.18 -0.03 -0.04 -0.04 1.64 1.71 3ewfA1 LEU 98 HG 0.22 -0.07 -0.05 -0.04 1.64 1.69 3ewfA1 LEU 98 HD13 0.30 0.00 -0.16 -0.04 0.93 1.04 3ewfA1 LEU 98 HD23 0.39 -0.01 -0.08 -0.04 0.89 1.16 3ewfA1 GLY 99 H 0.10 0.54 -0.22 -0.55 8.43 8.30 3ewfA1 GLY 99 HA2 0.11 0.07 0.15 -0.51 4.01 3.83 3ewfA1 GLY 99 HA3 0.11 0.10 0.52 -0.51 4.01 4.22 3ewfA1 TYR 100 H 0.20 0.18 0.05 -0.55 8.29 8.17 3ewfA1 TYR 100 HA 0.03 0.12 0.35 -0.75 4.56 4.30 3ewfA1 TYR 100 HB2 0.02 0.04 0.11 -0.04 3.06 3.19 3ewfA1 TYR 100 HB3 0.02 -0.08 0.13 -0.04 2.98 3.02 3ewfA1 TYR 100 HD2 0.01 -0.02 -0.01 -0.04 7.15 7.08 3ewfA1 TYR 100 HE2 0.00 0.01 -0.02 -0.04 6.85 6.80 3ewfA1 ASP 101 H 0.10 0.09 -0.07 -0.55 8.40 7.97 3ewfA1 ASP 101 HA -0.04 0.13 0.43 -0.75 4.63 4.39 3ewfA1 ASP 101 HB2 -0.02 0.05 0.04 -0.04 2.71 2.74 3ewfA1 ASP 101 HB3 -0.07 -0.19 -0.02 -0.04 2.70 2.38 3ewfA1 CYS 102 H 0.01 0.04 -0.52 -0.55 8.50 7.48 3ewfA1 CYS 102 HA -0.06 0.22 0.86 -0.75 4.58 4.85 3ewfA1 CYS 102 HB2 -0.09 0.16 -0.02 -0.04 2.97 2.98 3ewfA1 CYS 102 HB3 -0.66 0.03 -0.13 -0.04 2.97 2.17 3ewfA1 PRO 103 HA 0.11 0.03 0.51 -0.51 4.44 4.58 3ewfA1 PRO 103 HB2 0.05 -0.03 -0.04 -0.04 2.28 2.22 3ewfA1 PRO 103 HB3 0.04 0.13 0.09 -0.04 2.02 2.23 3ewfA1 PRO 103 HG2 0.08 -0.11 0.09 -0.04 2.03 2.05 3ewfA1 PRO 103 HG3 -0.02 0.07 0.06 -0.04 2.03 2.10 3ewfA1 PRO 103 HD2 0.06 0.08 0.02 -0.04 3.68 3.80 3ewfA1 PRO 103 HD3 -0.04 0.43 -0.21 -0.04 3.65 3.79 3ewfA1 ALA 104 H 0.09 0.15 0.04 -0.55 8.40 8.14 3ewfA1 ALA 104 HA 0.08 0.12 0.51 -0.75 4.34 4.30 3ewfA1 ALA 104 HB3 0.04 -0.02 -0.05 -0.04 1.41 1.35 3ewfA1 THR 105 H 0.01 0.39 -0.30 -0.55 8.28 7.84 3ewfA1 THR 105 HA 0.00 0.07 0.40 -0.75 4.39 4.11 3ewfA1 THR 105 HB 0.01 0.07 0.08 -0.04 4.32 4.44 3ewfA1 THR 105 HG23 0.01 0.04 0.01 -0.04 1.22 1.23 3ewfA1 GLU 106 H -0.01 0.15 0.16 -0.55 8.60 8.35 3ewfA1 GLU 106 HA -0.07 0.01 0.46 -0.75 4.29 3.94 3ewfA1 GLU 106 HB2 -0.05 0.04 -0.23 -0.04 2.09 1.82 3ewfA1 GLU 106 HB3 -0.02 0.06 -0.15 -0.04 1.99 1.83 3ewfA1 GLU 106 HG2 0.00 -0.05 -0.00 -0.04 2.34 2.25 3ewfA1 GLU 106 HG3 -0.03 0.01 -0.38 -0.04 2.34 1.90 3ewfA1 GLY 107 H -0.15 0.62 0.35 -0.55 8.43 8.71 3ewfA1 GLY 107 HA2 -0.29 -0.00 0.37 -0.51 4.01 3.58 3ewfA1 GLY 107 HA3 -0.42 0.19 0.59 -0.51 4.01 3.87 3ewfA1 ILE 108 H -0.22 0.52 -0.21 -0.55 8.25 7.78 3ewfA1 ILE 108 HA -0.21 0.05 0.26 -0.75 4.18 3.54 3ewfA1 ILE 108 HB -0.23 0.25 0.09 -0.04 1.89 1.96 3ewfA1 ILE 108 HG12 -1.44 0.10 -0.02 -0.04 1.49 0.09 3ewfA1 ILE 108 HG13 -0.79 -0.11 -0.14 -0.04 1.21 0.14 3ewfA1 ILE 108 HG23 -0.17 -0.02 -0.07 -0.04 0.93 0.63 3ewfA1 ILE 108 HD13 -0.49 -0.02 0.03 -0.04 0.88 0.36 3ewfA1 PHE 109 H -0.09 0.14 -0.25 -0.55 8.34 7.58 3ewfA1 PHE 109 HA -0.19 0.06 0.30 -0.75 4.62 4.04 3ewfA1 PHE 109 HB2 -0.21 0.11 -0.21 -0.04 3.15 2.80 3ewfA1 PHE 109 HB3 -0.20 0.01 -0.02 -0.04 3.06 2.81 3ewfA1 PHE 109 HD2 -0.16 -0.00 -0.16 -0.04 7.28 6.92 3ewfA1 PHE 109 HE2 -0.10 0.02 -0.05 -0.04 7.38 7.20 3ewfA1 PHE 109 HZ -0.06 -0.02 -0.07 -0.04 7.32 7.12 3ewfA1 ASP 110 H -0.22 0.22 -0.28 -0.55 8.40 7.58 3ewfA1 ASP 110 HA -0.20 0.04 0.41 -0.75 4.63 4.13 3ewfA1 ASP 110 HB2 -0.44 0.22 0.12 -0.04 2.71 2.58 3ewfA1 ASP 110 HB3 -0.11 -0.01 0.01 -0.04 2.70 2.55 3ewfA1 TYR 111 H -0.48 0.42 -0.21 -0.55 8.29 7.47 3ewfA1 TYR 111 HA -0.05 0.05 0.43 -0.75 4.56 4.24 3ewfA1 TYR 111 HB2 -0.18 0.06 0.09 -0.04 3.06 2.98 3ewfA1 TYR 111 HB3 -0.11 -0.01 -0.05 -0.04 2.98 2.77 3ewfA1 TYR 111 HD2 -0.12 -0.09 -0.13 -0.04 7.15 6.77 3ewfA1 TYR 111 HE2 -0.06 0.03 -0.10 -0.04 6.85 6.68 3ewfA1 ALA 112 H -0.13 0.71 -0.06 -0.55 8.40 8.37 3ewfA1 ALA 112 HA 0.01 -0.02 0.40 -0.75 4.34 3.98 3ewfA1 ALA 112 HB3 -0.12 0.03 0.03 -0.04 1.41 1.31 3ewfA1 ALA 113 H -0.31 0.62 -0.24 -0.55 8.40 7.92 3ewfA1 ALA 113 HA -0.15 -0.01 0.43 -0.75 4.34 3.85 3ewfA1 ALA 113 HB3 -0.38 0.07 0.07 -0.04 1.41 1.12 3ewfA1 ALA 114 H -0.01 0.43 -0.39 -0.55 8.40 7.89 3ewfA1 ALA 114 HA 0.03 0.01 0.44 -0.75 4.34 4.07 3ewfA1 ALA 114 HB3 0.20 0.05 0.10 -0.04 1.41 1.71 3ewfA1 ILE 115 H 0.15 0.60 -0.09 -0.55 8.25 8.35 3ewfA1 ILE 115 HA 0.38 0.05 0.44 -0.75 4.18 4.30 3ewfA1 ILE 115 HB 0.20 0.04 0.16 -0.04 1.89 2.25 3ewfA1 ILE 115 HG12 0.26 -0.04 -0.02 -0.04 1.49 1.65 3ewfA1 ILE 115 HG13 0.17 0.25 0.06 -0.04 1.21 1.66 3ewfA1 ILE 115 HG23 0.45 -0.03 -0.09 -0.04 0.93 1.21 3ewfA1 ILE 115 HD13 0.10 0.01 0.01 -0.04 0.88 0.96 3ewfA1 GLY 116 H 0.09 0.67 -0.08 -0.55 8.43 8.57 3ewfA1 GLY 116 HA2 0.12 -0.09 0.38 -0.51 4.01 3.91 3ewfA1 GLY 116 HA3 0.09 0.08 0.26 -0.51 4.01 3.93 3ewfA1 GLY 117 H 0.02 0.51 -0.25 -0.55 8.43 8.16 3ewfA1 GLY 117 HA2 -0.00 -0.05 0.32 -0.51 4.01 3.77 3ewfA1 GLY 117 HA3 -0.03 0.27 0.41 -0.51 4.01 4.15 3ewfA1 ALA 118 H -0.05 0.42 -0.31 -0.55 8.40 7.91 3ewfA1 ALA 118 HA -0.22 -0.01 0.39 -0.75 4.34 3.75 3ewfA1 ALA 118 HB3 -0.33 0.03 0.09 -0.04 1.41 1.17 3ewfA1 THR 119 H 0.02 0.48 -0.18 -0.55 8.28 8.05 3ewfA1 THR 119 HA -0.03 0.06 0.40 -0.75 4.39 4.06 3ewfA1 THR 119 HB 0.05 0.10 0.04 -0.04 4.32 4.47 3ewfA1 THR 119 HG23 0.01 -0.01 -0.16 -0.04 1.22 1.02 3ewfA1 ILE 120 H 0.01 0.45 -0.26 -0.55 8.25 7.90 3ewfA1 ILE 120 HA 0.02 0.05 0.38 -0.75 4.18 3.88 3ewfA1 ILE 120 HB 0.01 0.10 0.13 -0.04 1.89 2.08 3ewfA1 ILE 120 HG12 0.04 0.06 -0.18 -0.04 1.49 1.37 3ewfA1 ILE 120 HG13 0.04 0.12 -0.04 -0.04 1.21 1.29 3ewfA1 ILE 120 HG23 0.02 -0.01 -0.15 -0.04 0.93 0.75 3ewfA1 ILE 120 HD13 0.05 -0.04 -0.16 -0.04 0.88 0.69 3ewfA1 THR 121 H -0.04 0.68 -0.12 -0.55 8.28 8.25 3ewfA1 THR 121 HA -0.02 0.02 0.35 -0.75 4.39 3.98 3ewfA1 THR 121 HB -0.09 0.14 0.12 -0.04 4.32 4.45 3ewfA1 THR 121 HG23 -0.05 0.02 -0.13 -0.04 1.22 1.02 3ewfA1 ALA 122 H -0.05 0.38 -0.32 -0.55 8.40 7.86 3ewfA1 ALA 122 HA -0.04 0.03 0.32 -0.75 4.34 3.89 3ewfA1 ALA 122 HB3 -0.07 0.04 -0.03 -0.04 1.41 1.30 3ewfA1 ALA 123 H -0.01 0.46 -0.20 -0.55 8.40 8.11 3ewfA1 ALA 123 HA 0.02 0.04 0.37 -0.75 4.34 4.01 3ewfA1 ALA 123 HB3 0.04 0.01 0.08 -0.04 1.41 1.49 3ewfA1 GLN 124 H 0.02 0.56 -0.19 -0.55 8.47 8.31 3ewfA1 GLN 124 HA 0.04 0.04 0.35 -0.75 4.36 4.03 3ewfA1 GLN 124 HB2 0.01 0.02 0.08 -0.04 2.15 2.22 3ewfA1 GLN 124 HB3 0.00 0.12 0.09 -0.04 2.02 2.19 3ewfA1 GLN 124 HG2 0.01 -0.06 -0.03 -0.04 2.40 2.27 3ewfA1 GLN 124 HG3 0.01 0.01 -0.13 -0.04 2.39 2.24 3ewfA1 GLN 124 HE21 0.01 0.04 -0.03 -0.04 6.97 6.95 3ewfA1 GLN 124 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 3ewfA1 CYS 125 H 0.01 0.45 -0.35 -0.55 8.50 8.06 3ewfA1 CYS 125 HA 0.02 0.01 0.37 -0.75 4.58 4.22 3ewfA1 CYS 125 HB2 -0.00 0.16 0.06 -0.04 2.97 3.15 3ewfA1 CYS 125 HB3 0.01 -0.03 -0.11 -0.04 2.97 2.80 3ewfA1 LEU 126 H 0.03 0.36 -0.27 -0.55 8.37 7.96 3ewfA1 LEU 126 HA 0.06 0.13 0.34 -0.75 4.35 4.12 3ewfA1 LEU 126 HB2 0.05 0.09 0.14 -0.04 1.64 1.88 3ewfA1 LEU 126 HB3 0.10 0.01 -0.10 -0.04 1.64 1.61 3ewfA1 LEU 126 HG -0.06 -0.05 -0.22 -0.04 1.64 1.28 3ewfA1 LEU 126 HD13 -0.00 0.04 -0.42 -0.04 0.93 0.51 3ewfA1 LEU 126 HD23 -0.03 0.04 -0.26 -0.04 0.89 0.59 3ewfA1 ILE 127 H 0.11 0.50 -0.17 -0.55 8.25 8.14 3ewfA1 ILE 127 HA 0.13 0.06 0.42 -0.75 4.18 4.04 3ewfA1 ILE 127 HB 0.05 0.06 0.15 -0.04 1.89 2.10 3ewfA1 ILE 127 HG12 0.14 -0.02 0.02 -0.04 1.49 1.59 3ewfA1 ILE 127 HG13 0.19 0.15 -0.02 -0.04 1.21 1.49 3ewfA1 ILE 127 HG23 -0.03 -0.02 -0.15 -0.04 0.93 0.69 3ewfA1 ILE 127 HD13 0.06 -0.01 -0.17 -0.04 0.88 0.72 3ewfA1 ASP 128 H 0.04 0.53 -0.15 -0.55 8.40 8.27 3ewfA1 ASP 128 HA 0.01 0.07 0.48 -0.75 4.63 4.44 3ewfA1 ASP 128 HB2 0.02 0.01 0.11 -0.04 2.71 2.81 3ewfA1 ASP 128 HB3 0.01 -0.05 0.17 -0.04 2.70 2.79 3ewfA1 GLY 129 H 0.06 0.39 -0.88 -0.55 8.43 7.45 3ewfA1 GLY 129 HA2 0.06 0.13 0.32 -0.51 4.01 4.01 3ewfA1 GLY 129 HA3 0.03 -0.01 0.33 -0.51 4.01 3.85 3ewfA1 MET 130 H 0.03 0.25 -0.49 -0.55 8.47 7.71 3ewfA1 MET 130 HA 0.02 0.05 0.40 -0.75 4.52 4.23 3ewfA1 MET 130 HB2 0.02 -0.03 0.04 -0.04 2.15 2.13 3ewfA1 MET 130 HB3 0.02 0.03 0.01 -0.04 2.03 2.04 3ewfA1 MET 130 HG2 0.02 0.04 -0.03 -0.04 2.63 2.62 3ewfA1 MET 130 HG3 0.02 -0.02 0.07 -0.04 2.56 2.59 3ewfA1 MET 130 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.05 3ewfA1 CYS 131 H 0.03 0.28 -0.39 -0.55 8.50 7.87 3ewfA1 CYS 131 HA 0.02 0.15 0.29 -0.75 4.58 4.28 3ewfA1 CYS 131 HB2 0.01 -0.19 0.01 -0.04 2.97 2.76 3ewfA1 CYS 131 HB3 0.01 0.30 -0.10 -0.04 2.97 3.15 3ewfA1 LYS 132 H 0.01 0.12 0.05 -0.55 8.42 8.04 3ewfA1 LYS 132 HA 0.02 0.19 0.82 -0.75 4.32 4.60 3ewfA1 LYS 132 HB2 0.01 0.01 -0.00 -0.04 1.87 1.85 3ewfA1 LYS 132 HB3 0.01 0.09 -0.04 -0.04 1.79 1.82 3ewfA1 LYS 132 HG2 0.02 -0.06 -0.22 -0.04 1.46 1.16 3ewfA1 LYS 132 HG3 0.02 0.03 -0.06 -0.04 1.46 1.41 3ewfA1 LYS 132 HD2 0.04 0.01 -0.06 -0.04 1.69 1.64 3ewfA1 LYS 132 HD3 0.04 -0.00 -0.08 -0.04 1.68 1.59 3ewfA1 LYS 132 HE2 0.03 -0.03 -0.07 -0.04 2.99 2.88 3ewfA1 LYS 132 HE3 0.03 -0.01 -0.32 -0.04 2.99 2.66 3ewfA1 VAL 133 H -0.01 0.04 0.05 -0.55 8.24 7.77 3ewfA1 VAL 133 HA -0.04 0.39 1.04 -0.75 4.13 4.76 3ewfA1 VAL 133 HB -0.03 -0.04 0.11 -0.04 2.12 2.12 3ewfA1 VAL 133 HG13 -0.08 -0.01 -0.12 -0.04 0.97 0.72 3ewfA1 VAL 133 HG23 -0.03 0.02 -0.15 -0.04 0.95 0.75 3ewfA1 ALA 134 H -0.08 0.64 0.36 -0.55 8.40 8.78 3ewfA1 ALA 134 HA -0.05 0.18 1.01 -0.75 4.34 4.72 3ewfA1 ALA 134 HB3 -0.05 -0.02 -0.01 -0.04 1.41 1.28 3ewfA1 ILE 135 H -0.12 0.64 0.31 -0.55 8.25 8.52 3ewfA1 ILE 135 HA -0.41 0.27 1.22 -0.75 4.18 4.51 3ewfA1 ILE 135 HB -0.16 -0.01 0.18 -0.04 1.89 1.85 3ewfA1 ILE 135 HG12 -0.40 0.00 -0.17 -0.04 1.49 0.88 3ewfA1 ILE 135 HG13 -0.16 0.04 -0.31 -0.04 1.21 0.74 3ewfA1 ILE 135 HG23 -1.28 -0.06 -0.16 -0.04 0.93 -0.60 3ewfA1 ILE 135 HD13 -0.04 0.01 -0.11 -0.04 0.88 0.70 3ewfA1 ASN 136 H -0.48 0.80 0.18 -0.55 8.53 8.48 3ewfA1 ASN 136 HA -0.17 0.18 0.81 -0.75 4.76 4.82 3ewfA1 ASN 136 HB2 -0.12 0.15 -0.14 -0.04 2.88 2.73 3ewfA1 ASN 136 HB3 -0.12 0.04 0.12 -0.04 2.79 2.78 3ewfA1 ASN 136 HD21 0.15 0.05 -0.08 -0.04 7.03 7.11 3ewfA1 ASN 136 HD22 0.02 0.01 -0.07 -0.04 7.74 7.66 3ewfA1 TRP 137 H -0.14 0.28 -0.01 -0.55 7.97 7.56 3ewfA1 TRP 137 HA -0.56 0.07 0.34 -0.75 4.62 3.72 3ewfA1 TRP 137 HB2 0.03 0.01 0.03 -0.04 3.23 3.26 3ewfA1 TRP 137 HB3 -0.12 0.01 0.01 -0.04 3.23 3.10 3ewfA1 TRP 137 HD1 0.32 0.00 -0.10 -0.04 7.22 7.40 3ewfA1 TRP 137 HE1 0.19 0.08 -0.10 -0.04 10.20 10.33 3ewfA1 TRP 137 HE3 -1.36 -0.11 -0.18 -0.04 7.59 5.89 3ewfA1 TRP 137 HZ2 0.02 0.08 -0.11 -0.04 7.44 7.39 3ewfA1 TRP 137 HZ3 -0.69 0.09 -0.15 -0.04 7.13 6.34 3ewfA1 TRP 137 HH2 -0.10 0.03 -0.11 -0.04 7.19 6.97 3ewfA1 SER 138 H 0.18 0.08 -0.38 -0.55 8.46 7.79 3ewfA1 SER 138 HA 0.27 0.19 0.68 -0.75 4.49 4.87 3ewfA1 SER 138 HB2 0.21 0.01 -0.00 -0.04 3.95 4.13 3ewfA1 SER 138 HB3 0.11 0.00 0.11 -0.04 3.93 4.11 3ewfA1 GLY 139 H 0.02 0.42 -0.33 -0.55 8.43 8.00 3ewfA1 GLY 139 HA2 0.24 0.11 0.68 -0.51 4.01 4.53 3ewfA1 GLY 139 HA3 0.03 0.05 0.31 -0.51 4.01 3.90 3ewfA1 GLY 140 H -0.09 0.02 0.06 -0.55 8.43 7.88 3ewfA1 GLY 140 HA2 -0.15 0.03 0.21 -0.51 4.01 3.59 3ewfA1 GLY 140 HA3 -0.41 0.43 0.44 -0.51 4.01 3.95 3ewfA1 TRP 141 H -0.09 0.02 -0.01 -0.55 7.97 7.34 3ewfA1 TRP 141 HA 0.15 0.19 0.60 -0.75 4.62 4.80 3ewfA1 TRP 141 HB2 0.16 0.03 0.33 -0.04 3.23 3.71 3ewfA1 TRP 141 HB3 0.18 -0.04 0.16 -0.04 3.23 3.49 3ewfA1 TRP 141 HD1 0.13 -0.11 0.07 -0.04 7.22 7.27 3ewfA1 TRP 141 HE1 0.12 0.52 0.09 -0.04 10.20 10.89 3ewfA1 TRP 141 HE3 0.20 -0.04 -0.17 -0.04 7.59 7.54 3ewfA1 TRP 141 HZ2 0.14 0.04 -0.03 -0.04 7.44 7.55 3ewfA1 TRP 141 HZ3 0.33 -0.02 -0.12 -0.04 7.13 7.27 3ewfA1 TRP 141 HH2 0.17 0.03 -0.09 -0.04 7.19 7.25 3ewfA1 HIS 142 H 0.10 0.57 0.05 -0.55 8.41 8.59 3ewfA1 HIS 142 HA 0.08 0.03 0.28 -0.75 4.63 4.26 3ewfA1 HIS 142 HB2 0.11 -0.07 0.07 -0.04 3.26 3.33 3ewfA1 HIS 142 HB3 0.15 0.05 0.01 -0.04 3.20 3.37 3ewfA1 HIS 142 HD2 0.16 -0.19 0.02 -0.04 6.97 6.90 3ewfA1 HIS 142 HE1 0.21 0.20 -0.21 -0.04 7.75 7.91 3ewfA1 ALA 143 H 0.42 0.12 -0.34 -0.55 8.40 8.06 3ewfA1 ALA 143 HA -0.03 -0.05 0.72 -0.75 4.34 4.23 3ewfA1 ALA 143 HB3 0.15 0.06 -0.12 -0.04 1.41 1.45 3ewfA1 ALA 144 H 0.24 0.07 -0.26 -0.55 8.40 7.91 3ewfA1 ALA 144 HA 0.12 0.15 0.37 -0.75 4.34 4.22 3ewfA1 ALA 144 HB3 0.29 -0.01 -0.41 -0.04 1.41 1.24 3ewfA1 LYS 145 H 0.04 0.70 0.24 -0.55 8.42 8.85 3ewfA1 LYS 145 HA 0.18 0.18 0.71 -0.75 4.32 4.64 3ewfA1 LYS 145 HB2 -0.05 -0.03 0.04 -0.04 1.87 1.78 3ewfA1 LYS 145 HB3 -0.02 -0.08 0.09 -0.04 1.79 1.75 3ewfA1 LYS 145 HG2 0.02 0.10 -0.08 -0.04 1.46 1.46 3ewfA1 LYS 145 HG3 -0.01 -0.00 -0.06 -0.04 1.46 1.34 3ewfA1 LYS 145 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.62 3ewfA1 LYS 145 HD3 0.05 0.05 -0.21 -0.04 1.68 1.54 3ewfA1 LYS 145 HE2 -0.02 -0.01 -0.10 -0.04 2.99 2.81 3ewfA1 LYS 145 HE3 -0.03 0.02 -0.23 -0.04 2.99 2.72 3ewfA1 LYS 146 H -0.21 0.20 0.10 -0.55 8.42 7.96 3ewfA1 LYS 146 HA -1.12 0.07 0.25 -0.75 4.32 2.76 3ewfA1 LYS 146 HB2 -0.56 0.18 0.17 -0.04 1.87 1.61 3ewfA1 LYS 146 HB3 -0.98 0.08 0.13 -0.04 1.79 0.99 3ewfA1 LYS 146 HG2 -0.18 -0.05 0.10 -0.04 1.46 1.29 3ewfA1 LYS 146 HG3 -0.17 -0.06 -0.04 -0.04 1.46 1.15 3ewfA1 LYS 146 HD2 -0.15 0.01 -0.00 -0.04 1.69 1.50 3ewfA1 LYS 146 HD3 -0.15 0.09 0.03 -0.04 1.68 1.61 3ewfA1 LYS 146 HE2 -0.05 -0.00 0.00 -0.04 2.99 2.89 3ewfA1 LYS 146 HE3 -0.06 -0.05 -0.01 -0.04 2.99 2.82 3ewfA1 ASP 147 H -0.15 0.09 -0.25 -0.55 8.40 7.54 3ewfA1 ASP 147 HA -0.06 0.10 0.90 -0.75 4.63 4.82 3ewfA1 ASP 147 HB2 0.13 0.00 0.19 -0.04 2.71 3.00 3ewfA1 ASP 147 HB3 0.02 -0.04 -0.02 -0.04 2.70 2.61 3ewfA1 GLU 148 H -0.41 0.37 -0.32 -0.55 8.60 7.69 3ewfA1 GLU 148 HA -0.24 0.19 0.58 -0.75 4.29 4.06 3ewfA1 GLU 148 HB2 -0.06 0.16 -0.31 -0.04 2.09 1.84 3ewfA1 GLU 148 HB3 -0.08 -0.17 -0.13 -0.04 1.99 1.56 3ewfA1 GLU 148 HG2 -0.02 0.20 -0.39 -0.04 2.34 2.09 3ewfA1 GLU 148 HG3 0.00 -0.01 -0.30 -0.04 2.34 1.99 3ewfA1 ALA 149 H 0.03 0.72 0.22 -0.55 8.40 8.83 3ewfA1 ALA 149 HA 0.01 0.08 0.61 -0.75 4.34 4.29 3ewfA1 ALA 149 HB3 0.06 -0.02 -0.02 -0.04 1.41 1.39 3ewfA1 SER 150 H -0.02 0.59 0.18 -0.55 8.46 8.67 3ewfA1 SER 150 HA 0.01 0.08 0.48 -0.75 4.49 4.30 3ewfA1 SER 150 HB2 0.05 0.18 -0.30 -0.04 3.95 3.83 3ewfA1 SER 150 HB3 0.07 0.16 -0.30 -0.04 3.93 3.83 3ewfA1 GLY 151 H -0.11 0.20 0.07 -0.55 8.43 8.04 3ewfA1 GLY 151 HA2 -1.01 0.07 0.30 -0.51 4.01 2.86 3ewfA1 GLY 151 HA3 -0.34 0.04 0.31 -0.51 4.01 3.50 3ewfA1 PHE 152 H -0.05 0.11 -0.35 -0.55 8.34 7.49 3ewfA1 PHE 152 HA -0.20 0.19 0.25 -0.75 4.62 4.11 3ewfA1 PHE 152 HB2 0.20 0.16 0.25 -0.04 3.15 3.72 3ewfA1 PHE 152 HB3 -0.08 -0.06 0.16 -0.04 3.06 3.04 3ewfA1 PHE 152 HD2 0.07 0.13 -0.00 -0.04 7.28 7.44 3ewfA1 PHE 152 HE2 -0.41 -0.04 0.01 -0.04 7.38 6.91 3ewfA1 PHE 152 HZ -0.34 0.02 -0.01 -0.04 7.32 6.96 3ewfA1 CYS 153 H 0.01 0.47 -0.60 -0.55 8.50 7.84 3ewfA1 CYS 153 HA 0.09 0.12 0.88 -0.75 4.58 4.91 3ewfA1 CYS 153 HB2 0.22 0.09 0.00 -0.04 2.97 3.24 3ewfA1 CYS 153 HB3 0.41 0.06 -0.03 -0.04 2.97 3.36 3ewfA1 TYR 154 H 0.25 0.12 0.17 -0.55 8.29 8.28 3ewfA1 TYR 154 HA 0.16 0.19 0.83 -0.75 4.56 4.98 3ewfA1 TYR 154 HB2 -0.00 -0.03 0.03 -0.04 3.06 3.02 3ewfA1 TYR 154 HB3 0.06 0.02 -0.02 -0.04 2.98 2.99 3ewfA1 TYR 154 HD2 -0.04 -0.00 -0.08 -0.04 7.15 6.99 3ewfA1 TYR 154 HE2 -0.04 0.09 -0.16 -0.04 6.85 6.69 3ewfA1 LEU 155 H 0.26 0.10 0.16 -0.55 8.37 8.34 3ewfA1 LEU 155 HA 0.06 0.25 0.64 -0.75 4.35 4.55 3ewfA1 LEU 155 HB2 0.11 -0.09 -0.08 -0.04 1.64 1.54 3ewfA1 LEU 155 HB3 0.20 -0.05 -0.13 -0.04 1.64 1.62 3ewfA1 LEU 155 HG 0.14 0.03 -0.05 -0.04 1.64 1.72 3ewfA1 LEU 155 HD13 -0.12 0.06 -0.08 -0.04 0.93 0.74 3ewfA1 LEU 155 HD23 -0.02 -0.04 -0.26 -0.04 0.89 0.54 3ewfA1 ASN 156 H 0.95 0.29 -0.07 -0.55 8.53 9.15 3ewfA1 ASN 156 HA 0.30 0.32 0.80 -0.75 4.76 5.43 3ewfA1 ASN 156 HB2 0.34 0.19 -0.10 -0.04 2.88 3.27 3ewfA1 ASN 156 HB3 -0.01 -0.00 0.09 -0.04 2.79 2.82 3ewfA1 ASN 156 HD21 0.02 -0.04 -0.24 -0.04 7.03 6.72 3ewfA1 ASN 156 HD22 0.12 0.62 -0.19 -0.04 7.74 8.25 3ewfA1 ASP 157 H 0.29 0.33 0.02 -0.55 8.40 8.49 3ewfA1 ASP 157 HA 0.15 0.11 0.31 -0.75 4.63 4.45 3ewfA1 ASP 157 HB2 0.13 0.12 -0.02 -0.04 2.71 2.90 3ewfA1 ASP 157 HB3 0.23 0.05 -0.11 -0.04 2.70 2.83 3ewfA1 ALA 158 H 0.10 0.02 -0.30 -0.55 8.40 7.67 3ewfA1 ALA 158 HA 0.05 0.12 0.28 -0.75 4.34 4.03 3ewfA1 ALA 158 HB3 0.02 0.01 -0.10 -0.04 1.41 1.29 3ewfA1 VAL 159 H -0.08 0.07 -0.35 -0.55 8.24 7.32 3ewfA1 VAL 159 HA 0.04 0.10 0.28 -0.75 4.13 3.80 3ewfA1 VAL 159 HB -0.50 0.09 0.03 -0.04 2.12 1.69 3ewfA1 VAL 159 HG13 -0.89 0.03 -0.17 -0.04 0.97 -0.11 3ewfA1 VAL 159 HG23 -0.52 -0.00 -0.08 -0.04 0.95 0.30 3ewfA1 LEU 160 H 0.01 0.30 -0.23 -0.55 8.37 7.91 3ewfA1 LEU 160 HA 0.05 0.09 0.32 -0.75 4.35 4.06 3ewfA1 LEU 160 HB2 0.08 0.04 0.09 -0.04 1.64 1.80 3ewfA1 LEU 160 HB3 0.08 0.00 -0.07 -0.04 1.64 1.61 3ewfA1 LEU 160 HG 0.15 0.10 -0.08 -0.04 1.64 1.76 3ewfA1 LEU 160 HD13 0.16 -0.05 -0.14 -0.04 0.93 0.86 3ewfA1 LEU 160 HD23 0.15 0.04 -0.06 -0.04 0.89 0.98 3ewfA1 GLY 161 H 0.04 0.61 -0.22 -0.55 8.43 8.31 3ewfA1 GLY 161 HA2 0.04 0.01 0.30 -0.51 4.01 3.84 3ewfA1 GLY 161 HA3 0.03 0.02 0.19 -0.51 4.01 3.74 3ewfA1 ILE 162 H 0.03 0.53 -0.15 -0.55 8.25 8.11 3ewfA1 ILE 162 HA -0.00 0.03 0.33 -0.75 4.18 3.78 3ewfA1 ILE 162 HB 0.07 0.05 0.08 -0.04 1.89 2.05 3ewfA1 ILE 162 HG12 -0.04 0.01 -0.10 -0.04 1.49 1.32 3ewfA1 ILE 162 HG13 -0.01 0.08 -0.02 -0.04 1.21 1.22 3ewfA1 ILE 162 HG23 -0.45 0.01 -0.23 -0.04 0.93 0.23 3ewfA1 ILE 162 HD13 -0.23 -0.03 -0.19 -0.04 0.88 0.39 3ewfA1 LEU 163 H 0.11 0.61 -0.17 -0.55 8.37 8.38 3ewfA1 LEU 163 HA 0.13 0.05 0.32 -0.75 4.35 4.10 3ewfA1 LEU 163 HB2 0.09 0.05 0.11 -0.04 1.64 1.85 3ewfA1 LEU 163 HB3 0.09 -0.03 -0.05 -0.04 1.64 1.62 3ewfA1 LEU 163 HG 0.18 0.09 -0.03 -0.04 1.64 1.84 3ewfA1 LEU 163 HD13 0.07 -0.03 -0.16 -0.04 0.93 0.77 3ewfA1 LEU 163 HD23 0.20 -0.00 -0.03 -0.04 0.89 1.02 3ewfA1 ARG 164 H 0.06 0.46 -0.26 -0.55 8.46 8.17 3ewfA1 ARG 164 HA 0.06 0.00 0.38 -0.75 4.34 4.02 3ewfA1 ARG 164 HB2 0.05 -0.06 0.10 -0.04 1.90 1.95 3ewfA1 ARG 164 HB3 0.05 0.12 0.16 -0.04 1.80 2.09 3ewfA1 ARG 164 HG2 0.04 -0.00 -0.01 -0.04 1.67 1.65 3ewfA1 ARG 164 HG3 0.06 0.04 -0.33 -0.04 1.67 1.39 3ewfA1 ARG 164 HD2 0.03 -0.01 -0.04 -0.04 3.22 3.16 3ewfA1 ARG 164 HD3 0.04 0.03 0.06 -0.04 3.22 3.31 3ewfA1 LEU 165 H 0.07 0.53 -0.13 -0.55 8.37 8.29 3ewfA1 LEU 165 HA 0.21 0.02 0.38 -0.75 4.35 4.20 3ewfA1 LEU 165 HB2 0.06 0.12 0.07 -0.04 1.64 1.85 3ewfA1 LEU 165 HB3 0.16 -0.03 -0.02 -0.04 1.64 1.71 3ewfA1 LEU 165 HG 0.05 0.10 0.02 -0.04 1.64 1.77 3ewfA1 LEU 165 HD13 -0.06 -0.03 -0.16 -0.04 0.93 0.64 3ewfA1 LEU 165 HD23 0.09 -0.01 -0.02 -0.04 0.89 0.91 3ewfA1 ARG 166 H 0.08 0.40 -0.45 -0.55 8.46 7.94 3ewfA1 ARG 166 HA 0.10 0.24 0.39 -0.75 4.34 4.31 3ewfA1 ARG 166 HB2 0.07 0.25 0.13 -0.04 1.90 2.31 3ewfA1 ARG 166 HB3 0.06 -0.07 0.01 -0.04 1.80 1.75 3ewfA1 ARG 166 HG2 0.02 0.05 -0.07 -0.04 1.67 1.62 3ewfA1 ARG 166 HG3 0.06 -0.13 -0.07 -0.04 1.67 1.49 3ewfA1 ARG 166 HD2 0.05 0.25 -0.01 -0.04 3.22 3.47 3ewfA1 ARG 166 HD3 0.01 -0.05 -0.13 -0.04 3.22 3.00 3ewfA1 ARG 167 H 0.06 0.42 -0.51 -0.55 8.46 7.87 3ewfA1 ARG 167 HA 0.01 -0.00 0.40 -0.75 4.34 3.99 3ewfA1 ARG 167 HB2 0.02 0.14 0.09 -0.04 1.90 2.11 3ewfA1 ARG 167 HB3 -0.01 -0.08 0.02 -0.04 1.80 1.69 3ewfA1 ARG 167 HG2 0.02 -0.07 0.03 -0.04 1.67 1.61 3ewfA1 ARG 167 HG3 0.04 0.11 0.09 -0.04 1.67 1.87 3ewfA1 ARG 167 HD2 0.02 0.04 0.04 -0.04 3.22 3.28 3ewfA1 ARG 167 HD3 0.01 -0.04 0.01 -0.04 3.22 3.15 3ewfA1 LYS 168 H -0.01 0.36 -0.23 -0.55 8.42 7.98 3ewfA1 LYS 168 HA -0.19 0.18 1.00 -0.75 4.32 4.56 3ewfA1 LYS 168 HB2 -0.22 -0.06 -0.07 -0.04 1.87 1.49 3ewfA1 LYS 168 HB3 -0.51 0.01 0.07 -0.04 1.79 1.32 3ewfA1 LYS 168 HG2 -0.97 -0.00 -0.12 -0.04 1.46 0.33 3ewfA1 LYS 168 HG3 -0.34 -0.04 0.10 -0.04 1.46 1.13 3ewfA1 LYS 168 HD2 -0.22 0.02 0.09 -0.04 1.69 1.54 3ewfA1 LYS 168 HD3 -0.61 -0.03 0.05 -0.04 1.68 1.05 3ewfA1 LYS 168 HE2 -0.11 0.11 0.11 -0.04 2.99 3.05 3ewfA1 LYS 168 HE3 -0.35 -0.04 0.04 -0.04 2.99 2.61 3ewfA1 PHE 169 H 0.10 0.56 0.18 -0.55 8.34 8.63 3ewfA1 PHE 169 HA -0.02 0.16 1.02 -0.75 4.62 5.02 3ewfA1 PHE 169 HB2 -0.00 -0.02 -0.11 -0.04 3.15 2.98 3ewfA1 PHE 169 HB3 -0.02 -0.05 -0.09 -0.04 3.06 2.86 3ewfA1 PHE 169 HD2 -0.00 0.08 0.03 -0.04 7.28 7.35 3ewfA1 PHE 169 HE2 0.00 -0.02 -0.01 -0.04 7.38 7.31 3ewfA1 PHE 169 HZ 0.01 0.10 -0.05 -0.04 7.32 7.33 3ewfA1 GLU 170 H 0.06 0.13 0.17 -0.55 8.60 8.42 3ewfA1 GLU 170 HA 0.01 0.10 0.45 -0.75 4.29 4.10 3ewfA1 GLU 170 HB2 -0.03 -0.01 0.17 -0.04 2.09 2.18 3ewfA1 GLU 170 HB3 -0.05 0.03 -0.01 -0.04 1.99 1.92 3ewfA1 GLU 170 HG2 -0.02 0.02 0.08 -0.04 2.34 2.37 3ewfA1 GLU 170 HG3 -0.04 -0.02 0.05 -0.04 2.34 2.30 3ewfA1 ARG 171 H 0.00 0.05 0.05 -0.55 8.46 8.01 3ewfA1 ARG 171 HA 0.04 0.50 1.00 -0.75 4.34 5.12 3ewfA1 ARG 171 HB2 -0.33 -0.04 0.13 -0.04 1.90 1.63 3ewfA1 ARG 171 HB3 -0.74 0.00 -0.07 -0.04 1.80 0.95 3ewfA1 ARG 171 HG2 -0.46 0.08 0.05 -0.04 1.67 1.29 3ewfA1 ARG 171 HG3 -0.19 -0.05 -0.25 -0.04 1.67 1.14 3ewfA1 ARG 171 HD2 -0.86 0.41 -0.00 -0.04 3.22 2.72 3ewfA1 ARG 171 HD3 -0.38 -0.03 -0.00 -0.04 3.22 2.77 3ewfA1 ILE 172 H 0.17 0.61 0.32 -0.55 8.25 8.80 3ewfA1 ILE 172 HA 0.05 0.21 0.98 -0.75 4.18 4.67 3ewfA1 ILE 172 HB -0.07 -0.07 0.03 -0.04 1.89 1.74 3ewfA1 ILE 172 HG12 0.03 0.11 -0.25 -0.04 1.49 1.34 3ewfA1 ILE 172 HG13 -0.02 -0.00 -0.16 -0.04 1.21 0.99 3ewfA1 ILE 172 HG23 -0.02 -0.03 -0.23 -0.04 0.93 0.61 3ewfA1 ILE 172 HD13 0.07 0.04 -0.36 -0.04 0.88 0.58 3ewfA1 LEU 173 H 0.11 0.64 0.36 -0.55 8.37 8.93 3ewfA1 LEU 173 HA 0.06 0.24 0.98 -0.75 4.35 4.87 3ewfA1 LEU 173 HB2 0.23 0.05 -0.01 -0.04 1.64 1.87 3ewfA1 LEU 173 HB3 0.16 0.00 0.18 -0.04 1.64 1.94 3ewfA1 LEU 173 HG 0.15 -0.10 -0.40 -0.04 1.64 1.25 3ewfA1 LEU 173 HD13 0.01 0.05 -0.10 -0.04 0.93 0.85 3ewfA1 LEU 173 HD23 0.28 -0.00 -0.12 -0.04 0.89 1.01 3ewfA1 TYR 174 H 0.11 0.92 0.35 -0.55 8.29 9.12 3ewfA1 TYR 174 HA 0.02 0.21 1.02 -0.75 4.56 5.06 3ewfA1 TYR 174 HB2 -0.05 -0.01 -0.06 -0.04 3.06 2.90 3ewfA1 TYR 174 HB3 -0.02 0.06 0.13 -0.04 2.98 3.11 3ewfA1 TYR 174 HD2 0.04 0.02 -0.09 -0.04 7.15 7.07 3ewfA1 TYR 174 HE2 0.06 -0.08 -0.12 -0.04 6.85 6.68 3ewfA1 VAL 175 H -0.29 0.69 0.39 -0.55 8.24 8.48 3ewfA1 VAL 175 HA -0.11 0.31 1.06 -0.75 4.13 4.64 3ewfA1 VAL 175 HB -0.03 -0.03 0.14 -0.04 2.12 2.16 3ewfA1 VAL 175 HG13 0.02 -0.02 -0.15 -0.04 0.97 0.78 3ewfA1 VAL 175 HG23 0.12 0.02 -0.22 -0.04 0.95 0.84 3ewfA1 ASP 176 H -0.08 0.90 0.42 -0.55 8.40 9.08 3ewfA1 ASP 176 HA -0.13 0.04 1.09 -0.75 4.63 4.88 3ewfA1 ASP 176 HB2 0.01 0.01 0.02 -0.04 2.71 2.71 3ewfA1 ASP 176 HB3 0.20 -0.00 0.29 -0.04 2.70 3.14 3ewfA1 LEU 177 H 0.06 0.69 0.30 -0.55 8.37 8.87 3ewfA1 LEU 177 HA 0.23 0.24 0.92 -0.75 4.35 4.98 3ewfA1 LEU 177 HB2 0.15 0.05 0.14 -0.04 1.64 1.94 3ewfA1 LEU 177 HB3 0.25 -0.08 0.13 -0.04 1.64 1.90 3ewfA1 LEU 177 HG 0.09 0.06 -0.13 -0.04 1.64 1.62 3ewfA1 LEU 177 HD13 0.19 -0.01 -0.07 -0.04 0.93 1.00 3ewfA1 LEU 177 HD23 0.17 0.01 -0.18 -0.04 0.89 0.86 3ewfA1 ASP 178 H 0.18 -0.03 -0.20 -0.55 8.40 7.80 3ewfA1 ASP 178 HA 0.16 0.02 0.43 -0.75 4.63 4.49 3ewfA1 ASP 178 HB2 0.04 -0.06 0.13 -0.04 2.71 2.78 3ewfA1 ASP 178 HB3 0.38 0.30 -0.01 -0.04 2.70 3.34 3ewfA1 LEU 179 H 0.17 -0.09 0.06 -0.55 8.37 7.97 3ewfA1 LEU 179 HA -0.18 0.13 0.36 -0.75 4.35 3.91 3ewfA1 LEU 179 HB2 -0.11 -0.01 -0.26 -0.04 1.64 1.23 3ewfA1 LEU 179 HB3 -0.05 -0.12 0.03 -0.04 1.64 1.46 3ewfA1 LEU 179 HG -0.30 0.04 -0.18 -0.04 1.64 1.17 3ewfA1 LEU 179 HD13 -1.07 -0.00 0.04 -0.04 0.93 -0.14 3ewfA1 LEU 179 HD23 -0.03 0.06 -0.01 -0.04 0.89 0.87 3ewfA1 HIS 180 H 0.40 -0.13 -0.19 -0.55 8.41 7.95 3ewfA1 HIS 180 HA 0.35 0.27 0.73 -0.75 4.63 5.23 3ewfA1 HIS 180 HB2 0.35 -0.10 -0.05 -0.04 3.26 3.42 3ewfA1 HIS 180 HB3 0.22 0.08 -0.01 -0.04 3.20 3.45 3ewfA1 HIS 180 HD2 -0.14 0.31 -0.04 -0.04 6.97 7.06 3ewfA1 HIS 180 HE1 0.22 -0.06 0.00 -0.04 7.75 7.87 3ewfA1 HIS 181 H 0.20 0.22 0.16 -0.55 8.41 8.44 3ewfA1 HIS 181 HA -0.33 0.14 0.26 -0.75 4.63 3.94 3ewfA1 HIS 181 HB2 -0.75 0.24 0.01 -0.04 3.26 2.72 3ewfA1 HIS 181 HB3 -0.21 -0.13 0.07 -0.04 3.20 2.89 3ewfA1 HIS 181 HD2 -0.13 0.04 -0.13 -0.04 6.97 6.70 3ewfA1 HIS 181 HE1 -0.05 0.01 -0.17 -0.04 7.75 7.50 3ewfA1 GLY 182 H 0.06 0.26 0.01 -0.55 8.43 8.20 3ewfA1 GLY 182 HA2 -0.59 0.05 0.48 -0.51 4.01 3.44 3ewfA1 GLY 182 HA3 0.13 0.04 0.34 -0.51 4.01 4.01 3ewfA1 ASP 183 H -0.59 0.55 -0.44 -0.55 8.40 7.37 3ewfA1 ASP 183 HA -0.56 0.07 0.24 -0.75 4.63 3.62 3ewfA1 ASP 183 HB2 -0.14 0.03 -0.08 -0.04 2.71 2.47 3ewfA1 ASP 183 HB3 -0.29 -0.03 -0.08 -0.04 2.70 2.26 3ewfA1 GLY 184 H -0.17 0.17 -0.07 -0.55 8.43 7.81 3ewfA1 GLY 184 HA2 -0.01 0.03 0.26 -0.51 4.01 3.78 3ewfA1 GLY 184 HA3 0.00 0.15 0.08 -0.51 4.01 3.73 3ewfA1 VAL 185 H -0.09 0.18 -0.18 -0.55 8.24 7.60 3ewfA1 VAL 185 HA -0.20 0.03 0.35 -0.75 4.13 3.56 3ewfA1 VAL 185 HB -0.22 0.08 0.01 -0.04 2.12 1.96 3ewfA1 VAL 185 HG13 -0.74 0.02 -0.22 -0.04 0.97 -0.00 3ewfA1 VAL 185 HG23 -0.25 -0.03 -0.05 -0.04 0.95 0.57 3ewfA1 GLU 186 H -0.06 0.47 -0.15 -0.55 8.60 8.31 3ewfA1 GLU 186 HA 0.08 0.10 0.22 -0.75 4.29 3.94 3ewfA1 GLU 186 HB2 0.07 0.01 -0.04 -0.04 2.09 2.10 3ewfA1 GLU 186 HB3 -0.03 -0.04 -0.02 -0.04 1.99 1.87 3ewfA1 GLU 186 HG2 0.04 -0.02 -0.31 -0.04 2.34 2.01 3ewfA1 GLU 186 HG3 0.09 0.09 -0.08 -0.04 2.34 2.39 3ewfA1 ASP 187 H -0.05 0.50 -0.42 -0.55 8.40 7.88 3ewfA1 ASP 187 HA -0.02 -0.04 0.36 -0.75 4.63 4.18 3ewfA1 ASP 187 HB2 -0.03 0.32 0.22 -0.04 2.71 3.19 3ewfA1 ASP 187 HB3 0.03 -0.03 0.02 -0.04 2.70 2.68 3ewfA1 ALA 188 H -0.13 0.54 -0.03 -0.55 8.40 8.23 3ewfA1 ALA 188 HA -0.04 -0.05 0.38 -0.75 4.34 3.87 3ewfA1 ALA 188 HB3 -0.85 0.01 0.08 -0.04 1.41 0.62 3ewfA1 PHE 189 H -0.05 0.40 -0.47 -0.55 8.34 7.66 3ewfA1 PHE 189 HA 0.04 0.14 1.02 -0.75 4.62 5.06 3ewfA1 PHE 189 HB2 -0.03 0.08 -0.00 -0.04 3.15 3.15 3ewfA1 PHE 189 HB3 0.00 0.03 0.18 -0.04 3.06 3.23 3ewfA1 PHE 189 HD2 -0.08 0.07 -0.08 -0.04 7.28 7.15 3ewfA1 PHE 189 HE2 -0.14 -0.06 -0.10 -0.04 7.38 7.03 3ewfA1 PHE 189 HZ -0.13 0.01 -0.07 -0.04 7.32 7.10 3ewfA1 SER 190 H 0.00 0.49 -0.09 -0.55 8.46 8.32 3ewfA1 SER 190 HA -0.04 0.16 0.42 -0.75 4.49 4.28 3ewfA1 SER 190 HB2 -0.32 -0.23 0.11 -0.04 3.95 3.47 3ewfA1 SER 190 HB3 -0.11 0.07 0.10 -0.04 3.93 3.95 3ewfA1 PHE 191 H 0.15 0.11 -0.29 -0.55 8.34 7.76 3ewfA1 PHE 191 HA 0.02 0.32 0.84 -0.75 4.62 5.04 3ewfA1 PHE 191 HB2 0.01 0.05 0.03 -0.04 3.15 3.20 3ewfA1 PHE 191 HB3 0.01 -0.05 0.14 -0.04 3.06 3.11 3ewfA1 PHE 191 HD2 -0.00 0.02 -0.08 -0.04 7.28 7.17 3ewfA1 PHE 191 HE2 -0.01 -0.03 -0.08 -0.04 7.38 7.23 3ewfA1 PHE 191 HZ -0.01 -0.02 -0.05 -0.04 7.32 7.20 3ewfA1 THR 192 H 0.14 0.43 -0.26 -0.55 8.28 8.03 3ewfA1 THR 192 HA 0.07 0.09 0.81 -0.75 4.39 4.60 3ewfA1 THR 192 HB 0.20 0.20 0.15 -0.04 4.32 4.83 3ewfA1 THR 192 HG23 0.10 -0.16 0.08 -0.04 1.22 1.19 3ewfA1 SER 193 H -0.09 0.07 0.18 -0.55 8.46 8.07 3ewfA1 SER 193 HA -0.77 0.31 0.80 -0.75 4.49 4.07 3ewfA1 SER 193 HB2 -1.20 0.08 0.11 -0.04 3.95 2.91 3ewfA1 SER 193 HB3 -0.53 0.16 -0.05 -0.04 3.93 3.48 3ewfA1 LYS 194 H -0.01 -0.10 0.06 -0.55 8.42 7.83 3ewfA1 LYS 194 HA 0.09 0.23 0.70 -0.75 4.32 4.58 3ewfA1 LYS 194 HB2 0.04 -0.13 0.11 -0.04 1.87 1.86 3ewfA1 LYS 194 HB3 0.04 0.17 0.16 -0.04 1.79 2.12 3ewfA1 LYS 194 HG2 -0.01 -0.13 0.02 -0.04 1.46 1.30 3ewfA1 LYS 194 HG3 0.02 -0.05 0.07 -0.04 1.46 1.46 3ewfA1 LYS 194 HD2 0.00 0.13 0.17 -0.04 1.69 1.95 3ewfA1 LYS 194 HD3 -0.00 0.10 0.13 -0.04 1.68 1.87 3ewfA1 LYS 194 HE2 -0.01 -0.08 0.03 -0.04 2.99 2.89 3ewfA1 LYS 194 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.94 3ewfA1 VAL 195 H 0.04 0.10 -0.29 -0.55 8.24 7.54 3ewfA1 VAL 195 HA 0.03 0.25 1.02 -0.75 4.13 4.69 3ewfA1 VAL 195 HB -0.35 -0.04 0.05 -0.04 2.12 1.74 3ewfA1 VAL 195 HG13 -0.71 -0.02 -0.24 -0.04 0.97 -0.04 3ewfA1 VAL 195 HG23 -0.41 -0.03 -0.21 -0.04 0.95 0.25 3ewfA1 MET 196 H -0.19 0.53 0.26 -0.55 8.47 8.52 3ewfA1 MET 196 HA -0.12 0.52 1.12 -0.75 4.52 5.29 3ewfA1 MET 196 HB2 -1.24 0.09 -0.04 -0.04 2.15 0.92 3ewfA1 MET 196 HB3 -0.93 -0.10 0.07 -0.04 2.03 1.02 3ewfA1 MET 196 HG2 -0.19 -0.13 -0.46 -0.04 2.63 1.81 3ewfA1 MET 196 HG3 -0.20 0.14 -0.18 -0.04 2.56 2.28 3ewfA1 MET 196 HE3 -0.31 0.06 -0.01 -0.04 2.10 1.80 3ewfA1 THR 197 H 0.01 0.53 0.29 -0.55 8.28 8.57 3ewfA1 THR 197 HA 0.19 0.21 1.11 -0.75 4.39 5.15 3ewfA1 THR 197 HB 0.26 -0.11 -0.08 -0.04 4.32 4.36 3ewfA1 THR 197 HG23 0.13 0.00 -0.30 -0.04 1.22 1.00 3ewfA1 VAL 198 H 0.10 0.83 0.39 -0.55 8.24 9.02 3ewfA1 VAL 198 HA 0.07 0.28 1.00 -0.75 4.13 4.73 3ewfA1 VAL 198 HB 0.05 -0.03 0.14 -0.04 2.12 2.23 3ewfA1 VAL 198 HG13 0.04 -0.02 -0.22 -0.04 0.97 0.73 3ewfA1 VAL 198 HG23 0.02 0.02 -0.26 -0.04 0.95 0.69 3ewfA1 SER 199 H 0.14 0.67 0.24 -0.55 8.46 8.96 3ewfA1 SER 199 HA 0.18 0.20 1.16 -0.75 4.49 5.27 3ewfA1 SER 199 HB2 0.31 -0.06 -0.10 -0.04 3.95 4.05 3ewfA1 SER 199 HB3 0.46 0.05 0.07 -0.04 3.93 4.47 3ewfA1 LEU 200 H 0.18 0.60 0.28 -0.55 8.37 8.88 3ewfA1 LEU 200 HA -0.11 0.18 0.86 -0.75 4.35 4.52 3ewfA1 LEU 200 HB2 0.12 0.01 0.13 -0.04 1.64 1.86 3ewfA1 LEU 200 HB3 0.05 -0.03 -0.04 -0.04 1.64 1.58 3ewfA1 LEU 200 HG -0.18 0.04 -0.03 -0.04 1.64 1.43 3ewfA1 LEU 200 HD13 -0.04 -0.00 -0.30 -0.04 0.93 0.54 3ewfA1 LEU 200 HD23 -0.52 -0.03 -0.07 -0.04 0.89 0.23 3ewfA1 HIS 201 H -0.28 0.53 0.21 -0.55 8.41 8.31 3ewfA1 HIS 201 HA 0.25 0.14 0.48 -0.75 4.63 4.75 3ewfA1 HIS 201 HB2 0.24 0.04 -0.14 -0.04 3.26 3.37 3ewfA1 HIS 201 HB3 0.26 0.18 -0.70 -0.04 3.20 2.90 3ewfA1 HIS 201 HD2 0.27 0.13 -0.52 -0.04 6.97 6.80 3ewfA1 HIS 201 HE1 0.03 -0.01 -0.08 -0.04 7.75 7.64 3ewfA1 LYS 202 H 0.05 0.59 0.28 -0.55 8.42 8.78 3ewfA1 LYS 202 HA 0.28 0.31 0.64 -0.75 4.32 4.79 3ewfA1 LYS 202 HB2 -0.55 -0.09 0.04 -0.04 1.87 1.23 3ewfA1 LYS 202 HB3 -0.50 0.00 0.12 -0.04 1.79 1.37 3ewfA1 LYS 202 HG2 -0.47 -0.03 -0.36 -0.04 1.46 0.56 3ewfA1 LYS 202 HG3 -0.16 0.06 -0.03 -0.04 1.46 1.28 3ewfA1 LYS 202 HD2 -0.67 -0.08 -0.06 -0.04 1.69 0.85 3ewfA1 LYS 202 HD3 -2.72 -0.02 -0.06 -0.04 1.68 -1.17 3ewfA1 LYS 202 HE2 -0.50 0.00 -0.10 -0.04 2.99 2.34 3ewfA1 LYS 202 HE3 -0.25 -0.05 -0.05 -0.04 2.99 2.60 3ewfA1 PHE 203 H 0.24 0.48 0.22 -0.55 8.34 8.73 3ewfA1 PHE 203 HA 0.20 0.15 0.76 -0.75 4.62 4.98 3ewfA1 PHE 203 HB2 0.20 0.12 -0.15 -0.04 3.15 3.27 3ewfA1 PHE 203 HB3 0.07 -0.08 0.09 -0.04 3.06 3.11 3ewfA1 PHE 203 HD2 0.07 0.12 -0.24 -0.04 7.28 7.18 3ewfA1 PHE 203 HE2 0.00 -0.03 -0.33 -0.04 7.38 6.98 3ewfA1 PHE 203 HZ 0.00 -0.00 -0.11 -0.04 7.32 7.17 3ewfA1 SER 204 H -0.22 0.28 -0.01 -0.55 8.46 7.97 3ewfA1 SER 204 HA -0.14 0.14 0.53 -0.75 4.49 4.27 3ewfA1 SER 204 HB2 -0.04 0.07 -0.21 -0.04 3.95 3.73 3ewfA1 SER 204 HB3 -0.04 -0.06 -0.09 -0.04 3.93 3.69 3ewfA1 PRO 205 HA -0.12 -0.01 0.44 -0.51 4.44 4.24 3ewfA1 PRO 205 HB2 -0.02 0.03 0.12 -0.04 2.28 2.37 3ewfA1 PRO 205 HB3 -0.04 0.04 0.08 -0.04 2.02 2.07 3ewfA1 PRO 205 HG2 -0.02 0.05 0.08 -0.04 2.03 2.10 3ewfA1 PRO 205 HG3 -0.08 0.05 0.07 -0.04 2.03 2.02 3ewfA1 PRO 205 HD2 -0.04 0.12 0.18 -0.04 3.68 3.89 3ewfA1 PRO 205 HD3 -0.12 0.13 0.13 -0.04 3.65 3.75 3ewfA1 GLY 206 H -0.03 0.13 0.16 -0.55 8.43 8.14 3ewfA1 GLY 206 HA2 0.02 -0.02 0.33 -0.51 4.01 3.83 3ewfA1 GLY 206 HA3 0.04 0.19 0.77 -0.51 4.01 4.51 3ewfA1 PHE 207 H 0.11 0.73 -0.05 -0.55 8.34 8.58 3ewfA1 PHE 207 HA 0.06 0.08 0.76 -0.75 4.62 4.77 3ewfA1 PHE 207 HB2 -0.01 0.02 -0.03 -0.04 3.15 3.09 3ewfA1 PHE 207 HB3 -0.04 -0.08 0.06 -0.04 3.06 2.96 3ewfA1 PHE 207 HD2 0.04 0.07 -0.10 -0.04 7.28 7.24 3ewfA1 PHE 207 HE2 -0.12 0.01 -0.04 -0.04 7.38 7.19 3ewfA1 PHE 207 HZ -0.34 -0.11 -0.05 -0.04 7.32 6.78 3ewfA1 PHE 208 H -0.33 0.14 0.15 -0.55 8.34 7.74 3ewfA1 PHE 208 HA -0.13 0.03 0.28 -0.75 4.62 4.04 3ewfA1 PHE 208 HB2 -0.25 0.06 0.14 -0.04 3.15 3.06 3ewfA1 PHE 208 HB3 -0.36 -0.02 0.11 -0.04 3.06 2.74 3ewfA1 PHE 208 HD2 -0.18 0.02 -0.13 -0.04 7.28 6.95 3ewfA1 PHE 208 HE2 -0.16 0.01 -0.01 -0.04 7.38 7.17 3ewfA1 PHE 208 HZ -0.15 -0.06 -0.03 -0.04 7.32 7.04 3ewfA1 PRO 209 HA -1.35 0.04 0.36 -0.51 4.44 2.98 3ewfA1 PRO 209 HB2 -0.55 0.06 0.05 -0.04 2.28 1.80 3ewfA1 PRO 209 HB3 -1.42 0.00 0.08 -0.04 2.02 0.65 3ewfA1 PRO 209 HG2 -0.09 -0.14 0.03 -0.04 2.03 1.79 3ewfA1 PRO 209 HG3 -0.22 0.03 0.05 -0.04 2.03 1.85 3ewfA1 PRO 209 HD2 0.04 0.13 0.52 -0.04 3.68 4.34 3ewfA1 PRO 209 HD3 -0.01 0.07 0.06 -0.04 3.65 3.73 3ewfA1 GLY 210 H -0.08 0.32 0.01 -0.55 8.43 8.14 3ewfA1 GLY 210 HA2 -0.12 0.07 0.28 -0.51 4.01 3.73 3ewfA1 GLY 210 HA3 -0.10 0.13 0.72 -0.51 4.01 4.26 3ewfA1 THR 211 H 0.02 -0.01 -0.17 -0.55 8.28 7.56 3ewfA1 THR 211 HA 0.14 0.21 0.77 -0.75 4.39 4.77 3ewfA1 THR 211 HB 0.09 -0.08 0.07 -0.04 4.32 4.36 3ewfA1 THR 211 HG23 0.01 0.03 -0.15 -0.04 1.22 1.08 3ewfA1 GLY 212 H -0.16 0.11 0.08 -0.55 8.43 7.92 3ewfA1 GLY 212 HA2 -0.64 0.09 0.21 -0.51 4.01 3.16 3ewfA1 GLY 212 HA3 -0.91 0.11 0.49 -0.51 4.01 3.19 3ewfA1 ASP 213 H -0.24 -0.02 0.01 -0.55 8.40 7.60 3ewfA1 ASP 213 HA -1.06 0.17 0.51 -0.75 4.63 3.49 3ewfA1 ASP 213 HB2 -0.44 0.05 0.02 -0.04 2.71 2.29 3ewfA1 ASP 213 HB3 -0.25 -0.08 0.02 -0.04 2.70 2.35 3ewfA1 VAL 214 H -0.28 0.13 0.15 -0.55 8.24 7.69 3ewfA1 VAL 214 HA -0.10 0.35 0.41 -0.75 4.13 4.03 3ewfA1 VAL 214 HB -0.07 -0.00 0.22 -0.04 2.12 2.23 3ewfA1 VAL 214 HG13 -0.04 -0.03 -0.05 -0.04 0.97 0.82 3ewfA1 VAL 214 HG23 0.05 0.05 0.15 -0.04 0.95 1.16 3ewfA1 SER 215 H -0.17 -0.10 -0.53 -0.55 8.46 7.11 3ewfA1 SER 215 HA -0.14 0.20 0.51 -0.75 4.49 4.31 3ewfA1 SER 215 HB2 -0.11 0.03 0.05 -0.04 3.95 3.87 3ewfA1 SER 215 HB3 -0.17 0.01 0.02 -0.04 3.93 3.74 3ewfA1 ASP 216 H -0.12 0.51 -0.31 -0.55 8.40 7.94 3ewfA1 ASP 216 HA -0.08 0.02 0.60 -0.75 4.63 4.42 3ewfA1 ASP 216 HB2 -0.09 0.14 0.10 -0.04 2.71 2.82 3ewfA1 ASP 216 HB3 -0.04 -0.03 -0.03 -0.04 2.70 2.56 3ewfA1 VAL 217 H -0.09 0.13 0.20 -0.55 8.24 7.93 3ewfA1 VAL 217 HA -0.02 0.48 0.99 -0.75 4.13 4.82 3ewfA1 VAL 217 HB -0.02 -0.05 0.28 -0.04 2.12 2.30 3ewfA1 VAL 217 HG13 0.01 0.02 -0.24 -0.04 0.97 0.73 3ewfA1 VAL 217 HG23 -0.25 0.02 0.02 -0.04 0.95 0.70 3ewfA1 GLY 218 H -0.09 -0.09 0.02 -0.55 8.43 7.73 3ewfA1 GLY 218 HA2 -0.13 -0.05 0.34 -0.51 4.01 3.66 3ewfA1 GLY 218 HA3 -0.07 0.45 0.74 -0.51 4.01 4.62 3ewfA1 LEU 219 H -0.35 0.65 0.12 -0.55 8.37 8.24 3ewfA1 LEU 219 HA -0.17 0.19 0.95 -0.75 4.35 4.57 3ewfA1 LEU 219 HB2 -1.37 -0.00 -0.10 -0.04 1.64 0.13 3ewfA1 LEU 219 HB3 -0.19 -0.05 0.03 -0.04 1.64 1.39 3ewfA1 LEU 219 HG -0.33 -0.08 -0.26 -0.04 1.64 0.92 3ewfA1 LEU 219 HD13 -0.21 -0.01 -0.06 -0.04 0.93 0.61 3ewfA1 LEU 219 HD23 -0.12 0.08 -0.12 -0.04 0.89 0.69 3ewfA1 GLY 220 H 0.02 0.10 0.14 -0.55 8.43 8.14 3ewfA1 GLY 220 HA2 0.09 0.05 0.36 -0.51 4.01 4.00 3ewfA1 GLY 220 HA3 0.27 -0.01 0.44 -0.51 4.01 4.19 3ewfA1 LYS 221 H 0.15 0.10 0.26 -0.55 8.42 8.37 3ewfA1 LYS 221 HA 0.07 0.06 0.42 -0.75 4.32 4.11 3ewfA1 LYS 221 HB2 0.05 -0.10 0.18 -0.04 1.87 1.97 3ewfA1 LYS 221 HB3 0.07 0.16 0.17 -0.04 1.79 2.15 3ewfA1 LYS 221 HG2 -0.04 0.06 -0.04 -0.04 1.46 1.40 3ewfA1 LYS 221 HG3 0.02 0.01 0.12 -0.04 1.46 1.57 3ewfA1 LYS 221 HD2 0.02 -0.06 0.06 -0.04 1.69 1.67 3ewfA1 LYS 221 HD3 0.01 -0.01 0.06 -0.04 1.68 1.69 3ewfA1 LYS 221 HE2 -0.04 0.03 0.03 -0.04 2.99 2.96 3ewfA1 LYS 221 HE3 0.00 0.01 0.04 -0.04 2.99 3.01 3ewfA1 GLY 222 H 0.09 0.27 -0.26 -0.55 8.43 7.98 3ewfA1 GLY 222 HA2 -0.00 0.12 0.07 -0.51 4.01 3.69 3ewfA1 GLY 222 HA3 0.03 0.04 0.01 -0.51 4.01 3.58 3ewfA1 ARG 223 H 0.03 0.41 -0.74 -0.55 8.46 7.62 3ewfA1 ARG 223 HA -0.17 -0.02 0.03 -0.75 4.34 3.42 3ewfA1 ARG 223 HB2 -0.15 -0.11 -0.08 -0.04 1.90 1.52 3ewfA1 ARG 223 HB3 -0.10 0.04 -0.00 -0.04 1.80 1.70 3ewfA1 ARG 223 HG2 -1.52 0.07 -0.27 -0.04 1.67 -0.09 3ewfA1 ARG 223 HG3 -0.62 -0.02 -0.06 -0.04 1.67 0.93 3ewfA1 ARG 223 HD2 -0.23 -0.10 -0.01 -0.04 3.22 2.85 3ewfA1 ARG 223 HD3 -0.21 0.01 -0.04 -0.04 3.22 2.94 3ewfA1 TYR 224 H -0.18 0.47 0.29 -0.55 8.29 8.32 3ewfA1 TYR 224 HA -0.08 -0.06 0.43 -0.75 4.56 4.09 3ewfA1 TYR 224 HB2 -0.10 0.35 0.33 -0.04 3.06 3.60 3ewfA1 TYR 224 HB3 -0.15 0.02 0.13 -0.04 2.98 2.95 3ewfA1 TYR 224 HD2 -0.05 0.08 -0.02 -0.04 7.15 7.11 3ewfA1 TYR 224 HE2 -0.22 -0.06 -0.01 -0.04 6.85 6.52 3ewfA1 TYR 225 H 0.19 0.61 -0.06 -0.55 8.29 8.48 3ewfA1 TYR 225 HA -0.04 0.13 0.80 -0.75 4.56 4.69 3ewfA1 TYR 225 HB2 0.01 0.22 0.15 -0.04 3.06 3.41 3ewfA1 TYR 225 HB3 -0.06 -0.04 0.23 -0.04 2.98 3.07 3ewfA1 TYR 225 HD2 0.02 0.02 -0.31 -0.04 7.15 6.84 3ewfA1 TYR 225 HE2 0.26 0.03 -0.02 -0.04 6.85 7.07 3ewfA1 SER 226 H 0.02 0.31 -0.28 -0.55 8.46 7.97 3ewfA1 SER 226 HA 0.04 0.08 0.81 -0.75 4.49 4.67 3ewfA1 SER 226 HB2 0.00 -0.12 -0.60 -0.04 3.95 3.19 3ewfA1 SER 226 HB3 0.04 -0.07 -0.23 -0.04 3.93 3.64 3ewfA1 VAL 227 H 0.05 0.84 0.32 -0.55 8.24 8.90 3ewfA1 VAL 227 HA 0.01 0.21 0.95 -0.75 4.13 4.56 3ewfA1 VAL 227 HB 0.02 -0.07 0.13 -0.04 2.12 2.16 3ewfA1 VAL 227 HG13 0.00 -0.02 -0.16 -0.04 0.97 0.75 3ewfA1 VAL 227 HG23 -0.02 0.02 -0.23 -0.04 0.95 0.68 3ewfA1 ASN 228 H 0.00 0.34 0.14 -0.55 8.53 8.45 3ewfA1 ASN 228 HA 0.11 0.16 0.96 -0.75 4.76 5.24 3ewfA1 ASN 228 HB2 -0.05 0.17 -0.16 -0.04 2.88 2.80 3ewfA1 ASN 228 HB3 -0.01 0.15 -0.36 -0.04 2.79 2.53 3ewfA1 ASN 228 HD21 0.11 -0.13 -0.25 -0.04 7.03 6.73 3ewfA1 ASN 228 HD22 -0.01 0.43 -0.18 -0.04 7.74 7.94 3ewfA1 VAL 229 H -0.13 0.66 0.21 -0.55 8.24 8.44 3ewfA1 VAL 229 HA -0.11 0.19 0.94 -0.75 4.13 4.39 3ewfA1 VAL 229 HB -0.15 -0.09 0.22 -0.04 2.12 2.05 3ewfA1 VAL 229 HG13 -0.14 -0.01 -0.12 -0.04 0.97 0.66 3ewfA1 VAL 229 HG23 -0.07 0.02 -0.23 -0.04 0.95 0.63 3ewfA1 PRO 230 HA -0.09 0.18 0.56 -0.51 4.44 4.59 3ewfA1 PRO 230 HB2 0.02 0.02 0.02 -0.04 2.28 2.30 3ewfA1 PRO 230 HB3 -0.39 0.07 0.08 -0.04 2.02 1.73 3ewfA1 PRO 230 HG2 -0.09 0.02 0.18 -0.04 2.03 2.10 3ewfA1 PRO 230 HG3 -0.23 -0.21 0.16 -0.04 2.03 1.71 3ewfA1 PRO 230 HD2 -0.12 0.15 0.25 -0.04 3.68 3.92 3ewfA1 PRO 230 HD3 -0.20 0.17 -0.18 -0.04 3.65 3.41 3ewfA1 ILE 231 H 0.12 0.56 0.44 -0.55 8.25 8.83 3ewfA1 ILE 231 HA -0.02 0.12 0.93 -0.75 4.18 4.46 3ewfA1 ILE 231 HB 0.22 0.01 -0.11 -0.04 1.89 1.97 3ewfA1 ILE 231 HG12 -0.13 -0.01 -0.19 -0.04 1.49 1.12 3ewfA1 ILE 231 HG13 -0.08 0.18 -0.51 -0.04 1.21 0.76 3ewfA1 ILE 231 HG23 -0.28 0.03 -0.06 -0.04 0.93 0.58 3ewfA1 ILE 231 HD13 -0.16 -0.03 -0.10 -0.04 0.88 0.55 3ewfA1 GLN 232 H -0.02 0.08 0.09 -0.55 8.47 8.07 3ewfA1 GLN 232 HA 0.07 0.19 0.76 -0.75 4.36 4.63 3ewfA1 GLN 232 HB2 -0.01 -0.06 -0.20 -0.04 2.15 1.83 3ewfA1 GLN 232 HB3 0.01 -0.01 0.06 -0.04 2.02 2.04 3ewfA1 GLN 232 HG2 0.01 -0.05 -0.04 -0.04 2.40 2.28 3ewfA1 GLN 232 HG3 0.01 0.07 0.00 -0.04 2.39 2.44 3ewfA1 GLN 232 HE21 0.16 0.43 -0.01 -0.04 6.97 7.51 3ewfA1 GLN 232 HE22 0.09 -0.08 -0.29 -0.04 7.69 7.36 3ewfA1 ASP 233 H 0.03 0.13 0.11 -0.55 8.40 8.13 3ewfA1 ASP 233 HA 0.19 0.02 0.25 -0.75 4.63 4.35 3ewfA1 ASP 233 HB2 0.02 -0.07 0.10 -0.04 2.71 2.72 3ewfA1 ASP 233 HB3 0.04 0.18 0.11 -0.04 2.70 2.98 3ewfA1 GLY 234 H 0.10 0.78 0.34 -0.55 8.43 9.10 3ewfA1 GLY 234 HA2 0.02 0.06 0.29 -0.51 4.01 3.86 3ewfA1 GLY 234 HA3 -0.00 0.38 0.63 -0.51 4.01 4.51 3ewfA1 ILE 235 H -0.17 0.17 -0.15 -0.55 8.25 7.55 3ewfA1 ILE 235 HA -0.09 0.05 0.49 -0.75 4.18 3.87 3ewfA1 ILE 235 HB -0.29 0.12 0.04 -0.04 1.89 1.71 3ewfA1 ILE 235 HG12 -0.02 0.05 -0.09 -0.04 1.49 1.39 3ewfA1 ILE 235 HG13 -0.08 -0.06 0.07 -0.04 1.21 1.10 3ewfA1 ILE 235 HG23 -0.67 -0.02 -0.09 -0.04 0.93 0.11 3ewfA1 ILE 235 HD13 -0.12 0.01 -0.15 -0.04 0.88 0.58 3ewfA1 GLN 236 H -0.04 0.07 0.21 -0.55 8.47 8.17 3ewfA1 GLN 236 HA -0.05 0.33 0.79 -0.75 4.36 4.68 3ewfA1 GLN 236 HB2 -0.02 -0.06 0.13 -0.04 2.15 2.15 3ewfA1 GLN 236 HB3 -0.02 -0.12 0.20 -0.04 2.02 2.04 3ewfA1 GLN 236 HG2 -0.03 0.28 0.06 -0.04 2.40 2.68 3ewfA1 GLN 236 HG3 -0.03 0.17 -0.14 -0.04 2.39 2.36 3ewfA1 GLN 236 HE21 -0.02 -0.01 0.04 -0.04 6.97 6.94 3ewfA1 GLN 236 HE22 -0.02 0.14 0.05 -0.04 7.69 7.82 3ewfA1 ASP 237 H -0.03 0.24 0.20 -0.55 8.40 8.26 3ewfA1 ASP 237 HA -0.00 0.04 0.34 -0.75 4.63 4.25 3ewfA1 ASP 237 HB2 -0.02 0.03 0.20 -0.04 2.71 2.88 3ewfA1 ASP 237 HB3 -0.01 0.10 0.03 -0.04 2.70 2.78 3ewfA1 GLU 238 H 0.01 0.12 -0.05 -0.55 8.60 8.14 3ewfA1 GLU 238 HA 0.07 0.12 0.42 -0.75 4.29 4.15 3ewfA1 GLU 238 HB2 0.01 0.03 0.12 -0.04 2.09 2.20 3ewfA1 GLU 238 HB3 0.01 -0.04 0.12 -0.04 1.99 2.03 3ewfA1 GLU 238 HG2 0.02 0.01 -0.20 -0.04 2.34 2.14 3ewfA1 GLU 238 HG3 0.04 0.03 0.02 -0.04 2.34 2.38 3ewfA1 LYS 239 H 0.02 0.10 -0.03 -0.55 8.42 7.95 3ewfA1 LYS 239 HA -0.01 0.10 0.43 -0.75 4.32 4.08 3ewfA1 LYS 239 HB2 -0.02 0.02 0.13 -0.04 1.87 1.96 3ewfA1 LYS 239 HB3 -0.02 -0.04 0.12 -0.04 1.79 1.81 3ewfA1 LYS 239 HG2 -0.07 0.01 -0.14 -0.04 1.46 1.21 3ewfA1 LYS 239 HG3 -0.05 0.02 0.05 -0.04 1.46 1.44 3ewfA1 LYS 239 HD2 -0.06 -0.06 0.01 -0.04 1.69 1.53 3ewfA1 LYS 239 HD3 -0.08 -0.00 -0.05 -0.04 1.68 1.51 3ewfA1 LYS 239 HE2 -0.05 0.23 0.02 -0.04 2.99 3.15 3ewfA1 LYS 239 HE3 -0.05 -0.03 0.00 -0.04 2.99 2.88 3ewfA1 TYR 240 H 0.12 0.43 -0.24 -0.55 8.29 8.05 3ewfA1 TYR 240 HA -0.10 0.04 0.36 -0.75 4.56 4.11 3ewfA1 TYR 240 HB2 -0.11 -0.02 -0.10 -0.04 3.06 2.78 3ewfA1 TYR 240 HB3 -0.01 0.06 -0.04 -0.04 2.98 2.95 3ewfA1 TYR 240 HD2 -0.11 0.00 -0.29 -0.04 7.15 6.71 3ewfA1 TYR 240 HE2 0.11 0.04 -0.13 -0.04 6.85 6.82 3ewfA1 TYR 241 H 0.25 0.57 -0.06 -0.55 8.29 8.50 3ewfA1 TYR 241 HA 0.06 0.02 0.39 -0.75 4.56 4.28 3ewfA1 TYR 241 HB2 0.05 -0.00 0.11 -0.04 3.06 3.19 3ewfA1 TYR 241 HB3 0.01 0.08 0.14 -0.04 2.98 3.17 3ewfA1 TYR 241 HD2 -0.01 -0.01 -0.15 -0.04 7.15 6.94 3ewfA1 TYR 241 HE2 -0.06 0.11 -0.23 -0.04 6.85 6.63 3ewfA1 GLN 242 H 0.03 0.45 -0.20 -0.55 8.47 8.21 3ewfA1 GLN 242 HA -0.18 0.03 0.37 -0.75 4.36 3.83 3ewfA1 GLN 242 HB2 -0.05 0.14 0.18 -0.04 2.15 2.38 3ewfA1 GLN 242 HB3 -0.08 -0.02 -0.01 -0.04 2.02 1.87 3ewfA1 GLN 242 HG2 0.00 -0.01 0.02 -0.04 2.40 2.38 3ewfA1 GLN 242 HG3 0.06 0.12 0.07 -0.04 2.39 2.60 3ewfA1 GLN 242 HE21 -0.02 -0.05 -0.01 -0.04 6.97 6.85 3ewfA1 GLN 242 HE22 -0.04 0.04 -0.01 -0.04 7.69 7.64 3ewfA1 ILE 243 H -0.17 0.46 -0.18 -0.55 8.25 7.80 3ewfA1 ILE 243 HA -0.17 0.03 0.41 -0.75 4.18 3.69 3ewfA1 ILE 243 HB -0.33 0.10 0.17 -0.04 1.89 1.79 3ewfA1 ILE 243 HG12 -0.14 -0.04 0.01 -0.04 1.49 1.28 3ewfA1 ILE 243 HG13 -0.14 0.22 0.10 -0.04 1.21 1.35 3ewfA1 ILE 243 HG23 -0.22 -0.00 -0.13 -0.04 0.93 0.54 3ewfA1 ILE 243 HD13 -0.17 -0.04 -0.06 -0.04 0.88 0.57 3ewfA1 CYS 244 H -0.34 0.62 -0.04 -0.55 8.50 8.19 3ewfA1 CYS 244 HA -0.22 -0.00 0.29 -0.75 4.58 3.90 3ewfA1 CYS 244 HB2 -0.31 0.01 0.07 -0.04 2.97 2.71 3ewfA1 CYS 244 HB3 -0.26 0.04 0.11 -0.04 2.97 2.82 3ewfA1 GLU 245 H -0.61 0.82 -0.10 -0.55 8.60 8.16 3ewfA1 GLU 245 HA -0.77 0.03 0.39 -0.75 4.29 3.19 3ewfA1 GLU 245 HB2 -1.39 0.05 0.08 -0.04 2.09 0.78 3ewfA1 GLU 245 HB3 -0.55 0.02 0.06 -0.04 1.99 1.48 3ewfA1 GLU 245 HG2 -0.86 -0.02 -0.03 -0.04 2.34 1.39 3ewfA1 GLU 245 HG3 -1.11 0.00 -0.01 -0.04 2.34 1.18 3ewfA1 SER 246 H -0.28 0.58 -0.12 -0.55 8.46 8.09 3ewfA1 SER 246 HA -0.11 -0.01 0.40 -0.75 4.49 4.02 3ewfA1 SER 246 HB2 -0.12 -0.01 0.15 -0.04 3.95 3.93 3ewfA1 SER 246 HB3 -0.14 0.11 0.22 -0.04 3.93 4.08 3ewfA1 VAL 247 H -0.13 0.56 -0.17 -0.55 8.24 7.95 3ewfA1 VAL 247 HA -0.02 0.05 0.45 -0.75 4.13 3.86 3ewfA1 VAL 247 HB -0.08 0.06 0.06 -0.04 2.12 2.12 3ewfA1 VAL 247 HG13 -0.00 -0.01 -0.22 -0.04 0.97 0.70 3ewfA1 VAL 247 HG23 -0.08 0.02 -0.03 -0.04 0.95 0.82 3ewfA1 LEU 248 H -0.05 0.68 -0.03 -0.55 8.37 8.43 3ewfA1 LEU 248 HA 0.24 -0.00 0.40 -0.75 4.35 4.24 3ewfA1 LEU 248 HB2 0.02 0.08 0.10 -0.04 1.64 1.80 3ewfA1 LEU 248 HB3 0.53 -0.00 -0.04 -0.04 1.64 2.09 3ewfA1 LEU 248 HG 0.02 0.09 0.03 -0.04 1.64 1.73 3ewfA1 LEU 248 HD13 0.00 -0.02 -0.11 -0.04 0.93 0.76 3ewfA1 LEU 248 HD23 0.27 -0.02 -0.08 -0.04 0.89 1.02 3ewfA1 LYS 249 H 0.07 0.63 -0.22 -0.55 8.42 8.33 3ewfA1 LYS 249 HA 0.43 0.03 0.42 -0.75 4.32 4.45 3ewfA1 LYS 249 HB2 0.13 0.00 0.09 -0.04 1.87 2.05 3ewfA1 LYS 249 HB3 0.06 0.10 0.15 -0.04 1.79 2.05 3ewfA1 LYS 249 HG2 0.12 0.01 -0.20 -0.04 1.46 1.34 3ewfA1 LYS 249 HG3 0.22 -0.01 0.01 -0.04 1.46 1.63 3ewfA1 LYS 249 HD2 0.09 -0.03 -0.03 -0.04 1.69 1.68 3ewfA1 LYS 249 HD3 0.12 -0.03 -0.03 -0.04 1.68 1.71 3ewfA1 LYS 249 HE2 0.00 0.06 -0.01 -0.04 2.99 3.00 3ewfA1 LYS 249 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 3ewfA1 GLU 250 H 0.08 0.38 -0.17 -0.55 8.60 8.35 3ewfA1 GLU 250 HA 0.06 0.02 0.39 -0.75 4.29 4.00 3ewfA1 GLU 250 HB2 0.03 0.10 0.15 -0.04 2.09 2.33 3ewfA1 GLU 250 HB3 0.02 0.00 -0.01 -0.04 1.99 1.96 3ewfA1 GLU 250 HG2 0.01 0.18 0.14 -0.04 2.34 2.63 3ewfA1 GLU 250 HG3 -0.00 -0.06 0.05 -0.04 2.34 2.28 3ewfA1 VAL 251 H 0.11 0.56 -0.11 -0.55 8.24 8.25 3ewfA1 VAL 251 HA 0.04 0.07 0.39 -0.75 4.13 3.88 3ewfA1 VAL 251 HB 0.17 0.00 0.10 -0.04 2.12 2.35 3ewfA1 VAL 251 HG13 0.05 -0.01 -0.22 -0.04 0.97 0.75 3ewfA1 VAL 251 HG23 0.03 0.04 -0.05 -0.04 0.95 0.93 3ewfA1 TYR 252 H 0.27 0.65 -0.12 -0.55 8.29 8.53 3ewfA1 TYR 252 HA -0.27 -0.02 0.37 -0.75 4.56 3.88 3ewfA1 TYR 252 HB2 -0.12 0.03 0.13 -0.04 3.06 3.06 3ewfA1 TYR 252 HB3 0.04 0.07 0.16 -0.04 2.98 3.21 3ewfA1 TYR 252 HD2 -0.95 -0.03 -0.05 -0.04 7.15 6.08 3ewfA1 TYR 252 HE2 -0.49 0.01 -0.04 -0.04 6.85 6.29 3ewfA1 GLN 253 H 0.14 0.47 -0.17 -0.55 8.47 8.36 3ewfA1 GLN 253 HA -0.10 -0.01 0.37 -0.75 4.36 3.87 3ewfA1 GLN 253 HB2 0.10 0.05 0.14 -0.04 2.15 2.40 3ewfA1 GLN 253 HB3 0.04 0.10 0.11 -0.04 2.02 2.23 3ewfA1 GLN 253 HG2 -0.01 0.04 -0.10 -0.04 2.40 2.29 3ewfA1 GLN 253 HG3 0.01 -0.05 0.05 -0.04 2.39 2.37 3ewfA1 GLN 253 HE21 0.02 -0.08 -0.02 -0.04 6.97 6.85 3ewfA1 GLN 253 HE22 0.00 0.03 -0.03 -0.04 7.69 7.65 3ewfA1 ALA 254 H 0.00 0.40 -0.20 -0.55 8.40 8.06 3ewfA1 ALA 254 HA -0.03 0.07 0.65 -0.75 4.34 4.28 3ewfA1 ALA 254 HB3 -0.01 0.00 0.11 -0.04 1.41 1.48 3ewfA1 PHE 255 H 0.07 0.64 0.04 -0.55 8.34 8.55 3ewfA1 PHE 255 HA -0.03 0.15 0.69 -0.75 4.62 4.67 3ewfA1 PHE 255 HB2 -0.04 -0.04 -0.00 -0.04 3.15 3.02 3ewfA1 PHE 255 HB3 -0.09 0.01 -0.03 -0.04 3.06 2.92 3ewfA1 PHE 255 HD2 0.06 0.01 -0.15 -0.04 7.28 7.16 3ewfA1 PHE 255 HE2 0.11 0.11 -0.30 -0.04 7.38 7.26 3ewfA1 PHE 255 HZ 0.03 0.04 -0.37 -0.04 7.32 6.98 3ewfA1 ASN 256 H -0.27 0.54 0.01 -0.55 8.53 8.26 3ewfA1 ASN 256 HA -0.71 0.06 0.36 -0.75 4.76 3.72 3ewfA1 ASN 256 HB2 -0.30 0.05 -0.08 -0.04 2.88 2.50 3ewfA1 ASN 256 HB3 -0.29 0.05 -0.06 -0.04 2.79 2.45 3ewfA1 ASN 256 HD21 -0.16 -0.07 0.00 -0.04 7.03 6.77 3ewfA1 ASN 256 HD22 -0.18 -0.03 0.01 -0.04 7.74 7.51 3ewfA1 PRO 257 HA -0.25 0.06 0.34 -0.51 4.44 4.09 3ewfA1 PRO 257 HB2 0.02 0.05 -0.03 -0.04 2.28 2.28 3ewfA1 PRO 257 HB3 0.25 -0.03 -0.10 -0.04 2.02 2.10 3ewfA1 PRO 257 HG2 -0.22 0.04 -0.05 -0.04 2.03 1.77 3ewfA1 PRO 257 HG3 -0.19 -0.04 -0.05 -0.04 2.03 1.71 3ewfA1 PRO 257 HD2 -0.67 0.11 0.16 -0.04 3.68 3.23 3ewfA1 PRO 257 HD3 -0.06 0.07 -0.06 -0.04 3.65 3.56 3ewfA1 LYS 258 H -0.06 0.55 0.38 -0.55 8.42 8.74 3ewfA1 LYS 258 HA -0.01 0.21 0.90 -0.75 4.32 4.67 3ewfA1 LYS 258 HB2 0.12 -0.08 0.21 -0.04 1.87 2.09 3ewfA1 LYS 258 HB3 0.28 -0.02 0.20 -0.04 1.79 2.21 3ewfA1 LYS 258 HG2 -0.07 0.11 0.06 -0.04 1.46 1.52 3ewfA1 LYS 258 HG3 0.02 -0.13 0.14 -0.04 1.46 1.45 3ewfA1 LYS 258 HD2 0.03 -0.06 0.10 -0.04 1.69 1.73 3ewfA1 LYS 258 HD3 -0.04 0.18 0.00 -0.04 1.68 1.79 3ewfA1 LYS 258 HE2 -0.11 0.16 0.00 -0.04 2.99 3.00 3ewfA1 LYS 258 HE3 -0.05 -0.10 0.04 -0.04 2.99 2.85 3ewfA1 ALA 259 H -0.07 0.28 0.30 -0.55 8.40 8.37 3ewfA1 ALA 259 HA -0.29 0.18 0.67 -0.75 4.34 4.15 3ewfA1 ALA 259 HB3 -0.86 0.00 -0.03 -0.04 1.41 0.49 3ewfA1 VAL 260 H -0.10 0.81 0.34 -0.55 8.24 8.75 3ewfA1 VAL 260 HA 0.06 0.23 1.10 -0.75 4.13 4.76 3ewfA1 VAL 260 HB 0.11 -0.00 0.00 -0.04 2.12 2.19 3ewfA1 VAL 260 HG13 0.16 -0.01 -0.20 -0.04 0.97 0.87 3ewfA1 VAL 260 HG23 0.29 0.00 -0.27 -0.04 0.95 0.93 3ewfA1 VAL 261 H 0.07 0.68 0.35 -0.55 8.24 8.80 3ewfA1 VAL 261 HA 0.01 0.18 1.02 -0.75 4.13 4.58 3ewfA1 VAL 261 HB 0.28 -0.04 0.13 -0.04 2.12 2.45 3ewfA1 VAL 261 HG13 0.16 -0.03 -0.12 -0.04 0.97 0.94 3ewfA1 VAL 261 HG23 0.03 0.00 -0.17 -0.04 0.95 0.77 3ewfA1 LEU 262 H -0.04 0.74 0.27 -0.55 8.37 8.79 3ewfA1 LEU 262 HA -0.13 0.26 1.19 -0.75 4.35 4.92 3ewfA1 LEU 262 HB2 -0.02 0.05 -0.12 -0.04 1.64 1.51 3ewfA1 LEU 262 HB3 -0.05 -0.02 0.07 -0.04 1.64 1.60 3ewfA1 LEU 262 HG -0.00 -0.07 -0.34 -0.04 1.64 1.19 3ewfA1 LEU 262 HD13 -0.01 0.06 -0.02 -0.04 0.93 0.91 3ewfA1 LEU 262 HD23 -0.00 0.00 -0.11 -0.04 0.89 0.74 3ewfA1 GLN 263 H -0.20 0.79 0.45 -0.55 8.47 8.96 3ewfA1 GLN 263 HA -0.07 0.15 0.84 -0.75 4.36 4.52 3ewfA1 GLN 263 HB2 -0.00 0.01 0.09 -0.04 2.15 2.21 3ewfA1 GLN 263 HB3 -0.04 -0.17 0.29 -0.04 2.02 2.06 3ewfA1 GLN 263 HG2 -0.12 0.28 0.13 -0.04 2.40 2.65 3ewfA1 GLN 263 HG3 -0.03 -0.14 0.09 -0.04 2.39 2.26 3ewfA1 GLN 263 HE21 -0.51 -0.23 0.18 -0.04 6.97 6.37 3ewfA1 GLN 263 HE22 -0.61 0.33 0.28 -0.04 7.69 7.65 3ewfA1 LEU 264 H -0.01 0.65 0.19 -0.55 8.37 8.65 3ewfA1 LEU 264 HA 0.14 0.14 0.86 -0.75 4.35 4.73 3ewfA1 LEU 264 HB2 0.23 0.07 0.12 -0.04 1.64 2.02 3ewfA1 LEU 264 HB3 0.28 -0.06 0.05 -0.04 1.64 1.87 3ewfA1 LEU 264 HG 0.06 -0.00 -0.55 -0.04 1.64 1.10 3ewfA1 LEU 264 HD13 0.20 0.00 -0.10 -0.04 0.93 0.98 3ewfA1 LEU 264 HD23 0.12 0.02 -0.14 -0.04 0.89 0.85 3ewfA1 GLY 265 H 0.09 0.05 -0.21 -0.55 8.43 7.82 3ewfA1 GLY 265 HA2 0.32 0.13 0.24 -0.51 4.01 4.19 3ewfA1 GLY 265 HA3 0.12 -0.23 0.33 -0.51 4.01 3.72 3ewfA1 ALA 266 H 0.19 0.54 0.20 -0.55 8.40 8.79 3ewfA1 ALA 266 HA 0.03 0.16 0.51 -0.75 4.34 4.29 3ewfA1 ALA 266 HB3 -0.46 0.04 0.17 -0.04 1.41 1.11 3ewfA1 ASP 267 H 0.06 0.09 -0.70 -0.55 8.40 7.30 3ewfA1 ASP 267 HA 0.03 0.09 0.55 -0.75 4.63 4.55 3ewfA1 ASP 267 HB2 0.32 0.09 0.16 -0.04 2.71 3.23 3ewfA1 ASP 267 HB3 0.23 -0.17 0.06 -0.04 2.70 2.78 3ewfA1 THR 268 H 0.03 0.14 -0.72 -0.55 8.28 7.18 3ewfA1 THR 268 HA 0.00 0.08 0.66 -0.75 4.39 4.38 3ewfA1 THR 268 HB 0.24 -0.06 -0.03 -0.04 4.32 4.43 3ewfA1 THR 268 HG23 0.09 0.03 -0.14 -0.04 1.22 1.16 3ewfA1 ILE 269 H -0.02 0.24 -0.24 -0.55 8.25 7.69 3ewfA1 ILE 269 HA -0.03 0.09 0.37 -0.75 4.18 3.85 3ewfA1 ILE 269 HB -0.10 0.04 0.05 -0.04 1.89 1.84 3ewfA1 ILE 269 HG12 -0.06 -0.12 -0.02 -0.04 1.49 1.25 3ewfA1 ILE 269 HG13 -0.12 0.03 -0.04 -0.04 1.21 1.04 3ewfA1 ILE 269 HG23 -0.10 0.09 -0.07 -0.04 0.93 0.81 3ewfA1 ILE 269 HD13 -0.06 -0.04 -0.45 -0.04 0.88 0.28 3ewfA1 ALA 270 H -0.03 0.65 0.19 -0.55 8.40 8.67 3ewfA1 ALA 270 HA -0.00 0.05 0.41 -0.75 4.34 4.04 3ewfA1 ALA 270 HB3 -0.03 -0.00 0.01 -0.04 1.41 1.35 3ewfA1 GLY 271 H -0.01 0.15 0.17 -0.55 8.43 8.19 3ewfA1 GLY 271 HA2 -0.03 0.02 0.34 -0.51 4.01 3.83 3ewfA1 GLY 271 HA3 -0.06 0.19 0.79 -0.51 4.01 4.42 3ewfA1 ASP 272 H -0.01 0.41 -0.11 -0.55 8.40 8.14 3ewfA1 ASP 272 HA 0.00 0.04 0.47 -0.75 4.63 4.39 3ewfA1 ASP 272 HB2 0.01 0.25 0.07 -0.04 2.71 2.99 3ewfA1 ASP 272 HB3 0.05 -0.04 0.04 -0.04 2.70 2.70 3ewfA1 PRO 273 HA 0.03 0.15 0.39 -0.51 4.44 4.50 3ewfA1 PRO 273 HB2 0.04 0.05 0.05 -0.04 2.28 2.37 3ewfA1 PRO 273 HB3 0.03 0.08 0.15 -0.04 2.02 2.23 3ewfA1 PRO 273 HG2 0.13 -0.06 0.07 -0.04 2.03 2.12 3ewfA1 PRO 273 HG3 0.09 0.22 0.10 -0.04 2.03 2.40 3ewfA1 PRO 273 HD2 0.12 -0.20 0.04 -0.04 3.68 3.60 3ewfA1 PRO 273 HD3 0.03 0.25 0.05 -0.04 3.65 3.95 3ewfA1 MET 274 H 0.11 -0.04 -0.42 -0.55 8.47 7.58 3ewfA1 MET 274 HA 0.09 0.14 0.44 -0.75 4.52 4.43 3ewfA1 MET 274 HB2 0.14 -0.01 0.02 -0.04 2.15 2.26 3ewfA1 MET 274 HB3 0.19 0.03 0.07 -0.04 2.03 2.27 3ewfA1 MET 274 HG2 0.07 0.08 -0.02 -0.04 2.63 2.71 3ewfA1 MET 274 HG3 0.22 -0.12 0.05 -0.04 2.56 2.67 3ewfA1 MET 274 HE3 -0.22 0.01 0.01 -0.04 2.10 1.86 3ewfA1 CYS 275 H 0.05 0.44 -0.39 -0.55 8.50 8.06 3ewfA1 CYS 275 HA 0.03 -0.02 0.26 -0.75 4.58 4.10 3ewfA1 CYS 275 HB2 0.03 0.07 -0.11 -0.04 2.97 2.92 3ewfA1 CYS 275 HB3 0.03 0.07 -0.11 -0.04 2.97 2.92 3ewfA1 SER 276 H 0.02 -0.03 -0.19 -0.55 8.46 7.72 3ewfA1 SER 276 HA 0.01 0.22 1.00 -0.75 4.49 4.96 3ewfA1 SER 276 HB2 -0.20 -0.12 0.13 -0.04 3.95 3.72 3ewfA1 SER 276 HB3 -0.21 -0.04 0.00 -0.04 3.93 3.64 3ewfA1 PHE 277 H 0.06 0.07 0.13 -0.55 8.34 8.05 3ewfA1 PHE 277 HA -0.02 -0.03 0.64 -0.75 4.62 4.45 3ewfA1 PHE 277 HB2 -0.02 -0.00 0.18 -0.04 3.15 3.27 3ewfA1 PHE 277 HB3 -0.03 0.00 0.12 -0.04 3.06 3.11 3ewfA1 PHE 277 HD2 -0.00 -0.06 -0.21 -0.04 7.28 6.96 3ewfA1 PHE 277 HE2 0.10 0.09 -0.32 -0.04 7.38 7.21 3ewfA1 PHE 277 HZ 0.06 0.08 -0.53 -0.04 7.32 6.88 3ewfA1 ASN 278 H 0.04 0.58 0.10 -0.55 8.53 8.71 3ewfA1 ASN 278 HA 0.02 0.09 0.82 -0.75 4.76 4.95 3ewfA1 ASN 278 HB2 0.02 0.01 -0.19 -0.04 2.88 2.67 3ewfA1 ASN 278 HB3 -0.01 0.09 -0.05 -0.04 2.79 2.77 3ewfA1 ASN 278 HD21 -0.01 0.25 0.14 -0.04 7.03 7.36 3ewfA1 ASN 278 HD22 -0.01 0.07 0.07 -0.04 7.74 7.82 3ewfA1 MET 279 H 0.02 0.49 0.01 -0.55 8.47 8.44 3ewfA1 MET 279 HA -0.07 -0.01 0.69 -0.75 4.52 4.38 3ewfA1 MET 279 HB2 -0.07 0.04 -0.31 -0.04 2.15 1.77 3ewfA1 MET 279 HB3 -0.15 -0.04 -0.04 -0.04 2.03 1.77 3ewfA1 MET 279 HG2 -0.08 -0.00 -0.10 -0.04 2.63 2.40 3ewfA1 MET 279 HG3 -0.33 0.06 -0.16 -0.04 2.56 2.09 3ewfA1 MET 279 HE3 -0.47 0.02 -0.14 -0.04 2.10 1.46 3ewfA1 THR 280 H -0.08 0.07 0.26 -0.55 8.28 7.98 3ewfA1 THR 280 HA -0.09 0.31 0.89 -0.75 4.39 4.74 3ewfA1 THR 280 HB -0.12 0.17 0.21 -0.04 4.32 4.53 3ewfA1 THR 280 HG23 -0.07 0.02 -0.06 -0.04 1.22 1.08 3ewfA1 PRO 281 HA -0.02 0.07 0.39 -0.51 4.44 4.37 3ewfA1 PRO 281 HB2 -0.48 0.06 0.03 -0.04 2.28 1.85 3ewfA1 PRO 281 HB3 0.00 0.13 0.14 -0.04 2.02 2.25 3ewfA1 PRO 281 HG2 -0.15 0.19 0.01 -0.04 2.03 2.03 3ewfA1 PRO 281 HG3 -0.12 0.02 0.08 -0.04 2.03 1.98 3ewfA1 PRO 281 HD2 -0.19 0.10 0.25 -0.04 3.68 3.79 3ewfA1 PRO 281 HD3 -0.12 0.18 0.22 -0.04 3.65 3.88 3ewfA1 VAL 282 H -0.24 0.08 -0.37 -0.55 8.24 7.16 3ewfA1 VAL 282 HA 0.01 0.17 0.39 -0.75 4.13 3.95 3ewfA1 VAL 282 HB -0.11 -0.08 0.06 -0.04 2.12 1.94 3ewfA1 VAL 282 HG13 -0.02 0.03 -0.11 -0.04 0.97 0.83 3ewfA1 VAL 282 HG23 -0.30 0.03 0.02 -0.04 0.95 0.65 3ewfA1 GLY 283 H -0.06 0.15 -0.07 -0.55 8.43 7.91 3ewfA1 GLY 283 HA2 -0.01 0.10 0.44 -0.51 4.01 4.04 3ewfA1 GLY 283 HA3 -0.02 -0.06 0.35 -0.51 4.01 3.78 3ewfA1 ILE 284 H -0.01 0.28 -0.14 -0.55 8.25 7.83 3ewfA1 ILE 284 HA 0.08 0.05 0.34 -0.75 4.18 3.90 3ewfA1 ILE 284 HB 0.09 0.11 0.02 -0.04 1.89 2.07 3ewfA1 ILE 284 HG12 -0.06 -0.03 -0.08 -0.04 1.49 1.28 3ewfA1 ILE 284 HG13 0.02 0.01 -0.13 -0.04 1.21 1.07 3ewfA1 ILE 284 HG23 0.14 0.01 -0.13 -0.04 0.93 0.91 3ewfA1 ILE 284 HD13 -0.15 0.00 -0.11 -0.04 0.88 0.58 3ewfA1 GLY 285 H 0.14 0.36 -0.41 -0.55 8.43 7.97 3ewfA1 GLY 285 HA2 0.12 0.02 0.37 -0.51 4.01 4.01 3ewfA1 GLY 285 HA3 0.21 0.10 0.29 -0.51 4.01 4.09 3ewfA1 LYS 286 H 0.03 0.40 -0.17 -0.55 8.42 8.13 3ewfA1 LYS 286 HA -0.06 0.06 0.41 -0.75 4.32 3.97 3ewfA1 LYS 286 HB2 -0.20 0.10 0.14 -0.04 1.87 1.87 3ewfA1 LYS 286 HB3 -0.87 -0.01 0.01 -0.04 1.79 0.87 3ewfA1 LYS 286 HG2 -0.19 0.01 0.02 -0.04 1.46 1.26 3ewfA1 LYS 286 HG3 -0.12 0.14 0.08 -0.04 1.46 1.53 3ewfA1 LYS 286 HD2 -0.20 -0.04 -0.03 -0.04 1.69 1.38 3ewfA1 LYS 286 HD3 -0.34 -0.06 -0.01 -0.04 1.68 1.22 3ewfA1 LYS 286 HE2 -1.52 0.02 -0.03 -0.04 2.99 1.42 3ewfA1 LYS 286 HE3 -0.41 0.04 -0.02 -0.04 2.99 2.56 3ewfA1 CYS 287 H 0.19 0.31 -0.28 -0.55 8.50 8.17 3ewfA1 CYS 287 HA 0.24 0.03 0.38 -0.75 4.58 4.48 3ewfA1 CYS 287 HB2 0.17 0.19 0.13 -0.04 2.97 3.41 3ewfA1 CYS 287 HB3 0.13 -0.01 -0.04 -0.04 2.97 3.00 3ewfA1 LEU 288 H 0.09 0.48 -0.14 -0.55 8.37 8.26 3ewfA1 LEU 288 HA 0.00 -0.01 0.33 -0.75 4.35 3.92 3ewfA1 LEU 288 HB2 0.08 -0.05 0.05 -0.04 1.64 1.67 3ewfA1 LEU 288 HB3 0.05 0.16 0.19 -0.04 1.64 1.99 3ewfA1 LEU 288 HG -0.01 0.06 -0.27 -0.04 1.64 1.38 3ewfA1 LEU 288 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.82 3ewfA1 LEU 288 HD23 0.07 -0.01 -0.03 -0.04 0.89 0.87 3ewfA1 LYS 289 H 0.02 0.63 -0.11 -0.55 8.42 8.40 3ewfA1 LYS 289 HA -0.06 0.04 0.35 -0.75 4.32 3.90 3ewfA1 LYS 289 HB2 -0.00 0.07 0.14 -0.04 1.87 2.04 3ewfA1 LYS 289 HB3 -0.03 -0.02 -0.01 -0.04 1.79 1.68 3ewfA1 LYS 289 HG2 -0.04 0.04 0.01 -0.04 1.46 1.43 3ewfA1 LYS 289 HG3 -0.02 0.15 0.02 -0.04 1.46 1.57 3ewfA1 LYS 289 HD2 -0.04 -0.07 -0.05 -0.04 1.69 1.49 3ewfA1 LYS 289 HD3 -0.03 0.01 -0.03 -0.04 1.68 1.59 3ewfA1 LYS 289 HE2 -0.05 0.08 -0.03 -0.04 2.99 2.95 3ewfA1 LYS 289 HE3 -0.03 -0.06 -0.09 -0.04 2.99 2.77 3ewfA1 TYR 290 H 0.10 0.48 -0.26 -0.55 8.29 8.07 3ewfA1 TYR 290 HA -0.21 0.01 0.35 -0.75 4.56 3.96 3ewfA1 TYR 290 HB2 0.07 0.01 0.10 -0.04 3.06 3.19 3ewfA1 TYR 290 HB3 -0.19 0.11 0.06 -0.04 2.98 2.92 3ewfA1 TYR 290 HD2 -0.22 -0.01 -0.13 -0.04 7.15 6.75 3ewfA1 TYR 290 HE2 0.09 -0.01 -0.14 -0.04 6.85 6.75 3ewfA1 ILE 291 H -0.25 0.40 -0.26 -0.55 8.25 7.59 3ewfA1 ILE 291 HA -1.79 0.08 0.50 -0.75 4.18 2.23 3ewfA1 ILE 291 HB -0.20 0.09 0.09 -0.04 1.89 1.84 3ewfA1 ILE 291 HG12 -0.56 -0.00 -0.07 -0.04 1.49 0.81 3ewfA1 ILE 291 HG13 -0.22 0.16 -0.03 -0.04 1.21 1.08 3ewfA1 ILE 291 HG23 -0.02 -0.02 -0.17 -0.04 0.93 0.68 3ewfA1 ILE 291 HD13 -0.01 -0.04 -0.11 -0.04 0.88 0.68 3ewfA1 LEU 292 H -0.22 0.54 -0.05 -0.55 8.37 8.09 3ewfA1 LEU 292 HA -0.08 0.04 0.43 -0.75 4.35 3.99 3ewfA1 LEU 292 HB2 -0.10 0.07 0.13 -0.04 1.64 1.70 3ewfA1 LEU 292 HB3 -0.06 0.01 0.03 -0.04 1.64 1.57 3ewfA1 LEU 292 HG -0.07 0.11 -0.00 -0.04 1.64 1.63 3ewfA1 LEU 292 HD13 -0.04 -0.02 -0.11 -0.04 0.93 0.72 3ewfA1 LEU 292 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.77 3ewfA1 GLN 293 H -0.30 0.46 -0.27 -0.55 8.47 7.82 3ewfA1 GLN 293 HA -0.09 0.04 0.36 -0.75 4.36 3.91 3ewfA1 GLN 293 HB2 -0.14 -0.07 0.10 -0.04 2.15 2.01 3ewfA1 GLN 293 HB3 -0.16 -0.01 0.08 -0.04 2.02 1.89 3ewfA1 GLN 293 HG2 -0.41 -0.14 0.04 -0.04 2.40 1.85 3ewfA1 GLN 293 HG3 -0.70 0.33 -0.05 -0.04 2.39 1.94 3ewfA1 GLN 293 HE21 -0.33 -0.06 -0.04 -0.04 6.97 6.49 3ewfA1 GLN 293 HE22 -0.95 -0.05 -0.00 -0.04 7.69 6.65 3ewfA1 TRP 294 H -0.15 0.33 -0.83 -0.55 7.97 6.77 3ewfA1 TRP 294 HA -0.24 0.05 0.48 -0.75 4.62 4.16 3ewfA1 TRP 294 HB2 -0.12 0.19 0.05 -0.04 3.23 3.31 3ewfA1 TRP 294 HB3 -0.07 -0.02 -0.03 -0.04 3.23 3.07 3ewfA1 TRP 294 HD1 -0.69 -0.00 -0.09 -0.04 7.22 6.40 3ewfA1 TRP 294 HE1 -0.83 -0.07 -0.05 -0.04 10.20 9.21 3ewfA1 TRP 294 HE3 -0.01 0.03 -0.04 -0.04 7.59 7.53 3ewfA1 TRP 294 HZ2 0.13 0.03 -0.12 -0.04 7.44 7.45 3ewfA1 TRP 294 HZ3 0.07 -0.07 -0.08 -0.04 7.13 7.01 3ewfA1 TRP 294 HH2 0.13 -0.08 -0.05 -0.04 7.19 7.15 3ewfA1 GLN 295 H 0.07 0.50 -0.18 -0.55 8.47 8.31 3ewfA1 GLN 295 HA 0.04 0.04 0.30 -0.75 4.36 3.99 3ewfA1 GLN 295 HB2 0.07 0.22 0.06 -0.04 2.15 2.46 3ewfA1 GLN 295 HB3 0.05 -0.08 0.17 -0.04 2.02 2.11 3ewfA1 GLN 295 HG2 0.04 0.09 -0.47 -0.04 2.40 2.02 3ewfA1 GLN 295 HG3 0.04 -0.05 -0.15 -0.04 2.39 2.19 3ewfA1 GLN 295 HE21 0.01 -0.05 -0.01 -0.04 6.97 6.88 3ewfA1 GLN 295 HE22 0.02 -0.03 -0.02 -0.04 7.69 7.62 3ewfA1 LEU 296 H 0.14 0.04 -0.19 -0.55 8.37 7.81 3ewfA1 LEU 296 HA 0.06 0.23 0.88 -0.75 4.35 4.76 3ewfA1 LEU 296 HB2 0.15 -0.08 -0.20 -0.04 1.64 1.47 3ewfA1 LEU 296 HB3 0.01 0.02 -0.15 -0.04 1.64 1.48 3ewfA1 LEU 296 HG 0.20 0.03 -0.36 -0.04 1.64 1.46 3ewfA1 LEU 296 HD13 0.08 -0.04 -0.30 -0.04 0.93 0.64 3ewfA1 LEU 296 HD23 0.05 0.04 -0.09 -0.04 0.89 0.85 3ewfA1 ALA 297 H -0.08 0.24 0.22 -0.55 8.40 8.23 3ewfA1 ALA 297 HA -0.03 0.16 0.62 -0.75 4.34 4.34 3ewfA1 ALA 297 HB3 -0.24 -0.01 0.17 -0.04 1.41 1.28 3ewfA1 THR 298 H -0.04 0.83 0.46 -0.55 8.28 8.98 3ewfA1 THR 298 HA -0.04 0.30 1.15 -0.75 4.39 5.04 3ewfA1 THR 298 HB -0.03 -0.01 0.18 -0.04 4.32 4.42 3ewfA1 THR 298 HG23 -0.03 -0.06 -0.24 -0.04 1.22 0.85 3ewfA1 LEU 299 H -0.05 0.80 0.41 -0.55 8.37 8.99 3ewfA1 LEU 299 HA -0.09 0.18 0.93 -0.75 4.35 4.61 3ewfA1 LEU 299 HB2 -0.05 0.05 -0.04 -0.04 1.64 1.56 3ewfA1 LEU 299 HB3 -0.03 -0.04 0.22 -0.04 1.64 1.75 3ewfA1 LEU 299 HG -0.04 -0.14 -0.17 -0.04 1.64 1.25 3ewfA1 LEU 299 HD13 -0.10 0.02 -0.14 -0.04 0.93 0.68 3ewfA1 LEU 299 HD23 -0.01 0.01 -0.11 -0.04 0.89 0.74 3ewfA1 ILE 300 H -0.20 0.81 0.36 -0.55 8.25 8.67 3ewfA1 ILE 300 HA -0.19 0.18 0.84 -0.75 4.18 4.26 3ewfA1 ILE 300 HB -0.49 -0.05 0.14 -0.04 1.89 1.45 3ewfA1 ILE 300 HG12 -0.16 0.07 -0.14 -0.04 1.49 1.21 3ewfA1 ILE 300 HG13 -0.20 0.02 -0.09 -0.04 1.21 0.90 3ewfA1 ILE 300 HG23 -0.74 -0.02 -0.20 -0.04 0.93 -0.08 3ewfA1 ILE 300 HD13 -0.09 0.01 -0.11 -0.04 0.88 0.65 3ewfA1 LEU 301 H -0.19 0.85 0.43 -0.55 8.37 8.92 3ewfA1 LEU 301 HA -0.29 0.22 0.86 -0.75 4.35 4.38 3ewfA1 LEU 301 HB2 -0.09 0.03 -0.02 -0.04 1.64 1.51 3ewfA1 LEU 301 HB3 -0.15 -0.15 -0.24 -0.04 1.64 1.06 3ewfA1 LEU 301 HG -0.07 0.16 -0.38 -0.04 1.64 1.30 3ewfA1 LEU 301 HD13 0.04 -0.07 -0.13 -0.04 0.93 0.73 3ewfA1 LEU 301 HD23 -0.09 0.01 -0.10 -0.04 0.89 0.67 3ewfA1 GLY 302 H -0.25 0.16 -0.07 -0.55 8.43 7.72 3ewfA1 GLY 302 HA2 -0.58 0.12 0.58 -0.51 4.01 3.62 3ewfA1 GLY 302 HA3 -0.86 0.25 0.45 -0.51 4.01 3.34 3ewfA1 GLY 303 H 0.06 0.32 0.15 -0.55 8.43 8.41 3ewfA1 GLY 303 HA2 -0.95 0.06 0.23 -0.51 4.01 2.84 3ewfA1 GLY 303 HA3 -0.29 -0.04 0.81 -0.51 4.01 3.98 3ewfA1 GLY 304 H -0.03 0.01 0.18 -0.55 8.43 8.04 3ewfA1 GLY 304 HA2 0.05 0.22 0.44 -0.51 4.01 4.21 3ewfA1 GLY 304 HA3 0.18 -0.05 0.35 -0.51 4.01 3.98 3ewfA1 GLY 305 H -1.36 0.15 -0.04 -0.55 8.43 6.63 3ewfA1 GLY 305 HA2 -0.29 -0.02 0.06 -0.51 4.01 3.25 3ewfA1 GLY 305 HA3 -0.44 0.20 0.57 -0.51 4.01 3.83 3ewfA1 TYR 306 H -0.07 0.10 0.12 -0.55 8.29 7.89 3ewfA1 TYR 306 HA -0.03 0.31 0.83 -0.75 4.56 4.92 3ewfA1 TYR 306 HB2 0.03 -0.06 0.15 -0.04 3.06 3.14 3ewfA1 TYR 306 HB3 0.00 0.14 0.22 -0.04 2.98 3.30 3ewfA1 TYR 306 HD2 0.06 0.14 0.07 -0.04 7.15 7.37 3ewfA1 TYR 306 HE2 0.23 0.05 -0.01 -0.04 6.85 7.07 3ewfA1 ASN 307 H -0.13 0.10 -0.22 -0.55 8.53 7.74 3ewfA1 ASN 307 HA -0.08 0.25 0.82 -0.75 4.76 4.99 3ewfA1 ASN 307 HB2 -0.06 0.13 0.00 -0.04 2.88 2.92 3ewfA1 ASN 307 HB3 -0.13 -0.07 0.10 -0.04 2.79 2.64 3ewfA1 ASN 307 HD21 -0.11 0.02 0.06 -0.04 7.03 6.96 3ewfA1 ASN 307 HD22 -0.07 0.61 0.04 -0.04 7.74 8.28 3ewfA1 LEU 308 H -0.13 0.32 -0.07 -0.55 8.37 7.94 3ewfA1 LEU 308 HA -0.23 0.08 0.30 -0.75 4.35 3.75 3ewfA1 LEU 308 HB2 -0.18 -0.01 0.09 -0.04 1.64 1.50 3ewfA1 LEU 308 HB3 -0.19 0.01 -0.01 -0.04 1.64 1.41 3ewfA1 LEU 308 HG -0.09 0.03 0.07 -0.04 1.64 1.61 3ewfA1 LEU 308 HD13 -0.09 0.00 -0.02 -0.04 0.93 0.78 3ewfA1 LEU 308 HD23 -0.10 -0.03 -0.06 -0.04 0.89 0.66 3ewfA1 ALA 309 H -0.26 0.18 -0.08 -0.55 8.40 7.69 3ewfA1 ALA 309 HA -0.38 0.06 0.37 -0.75 4.34 3.64 3ewfA1 ALA 309 HB3 -0.68 0.04 0.03 -0.04 1.41 0.76 3ewfA1 ASN 310 H -0.24 0.09 -0.30 -0.55 8.53 7.54 3ewfA1 ASN 310 HA -0.16 0.13 0.44 -0.75 4.76 4.42 3ewfA1 ASN 310 HB2 -0.18 -0.00 0.07 -0.04 2.88 2.72 3ewfA1 ASN 310 HB3 -0.18 -0.01 -0.06 -0.04 2.79 2.50 3ewfA1 ASN 310 HD21 -0.10 0.01 0.06 -0.04 7.03 6.97 3ewfA1 ASN 310 HD22 -0.10 0.01 -0.03 -0.04 7.74 7.58 3ewfA1 THR 311 H -0.34 0.54 -0.16 -0.55 8.28 7.78 3ewfA1 THR 311 HA -0.73 -0.01 0.45 -0.75 4.39 3.35 3ewfA1 THR 311 HB -0.54 0.14 0.09 -0.04 4.32 3.98 3ewfA1 THR 311 HG23 -1.66 -0.01 -0.04 -0.04 1.22 -0.53 3ewfA1 ALA 312 H -0.30 0.54 -0.16 -0.55 8.40 7.94 3ewfA1 ALA 312 HA -0.19 -0.04 0.38 -0.75 4.34 3.75 3ewfA1 ALA 312 HB3 0.00 0.04 -0.06 -0.04 1.41 1.36 3ewfA1 ARG 313 H -0.09 0.56 -0.16 -0.55 8.46 8.22 3ewfA1 ARG 313 HA 0.04 0.02 0.36 -0.75 4.34 4.00 3ewfA1 ARG 313 HB2 -0.09 0.03 0.25 -0.04 1.90 2.06 3ewfA1 ARG 313 HB3 -0.04 0.06 0.04 -0.04 1.80 1.82 3ewfA1 ARG 313 HG2 0.18 -0.03 0.06 -0.04 1.67 1.83 3ewfA1 ARG 313 HG3 0.22 0.10 0.01 -0.04 1.67 1.96 3ewfA1 ARG 313 HD2 -0.05 -0.16 -0.06 -0.04 3.22 2.90 3ewfA1 ARG 313 HD3 -0.01 0.20 -0.06 -0.04 3.22 3.31 3ewfA1 CYS 314 H -0.25 0.68 -0.12 -0.55 8.50 8.27 3ewfA1 CYS 314 HA -0.04 -0.02 0.41 -0.75 4.58 4.17 3ewfA1 CYS 314 HB2 -0.21 0.03 0.14 -0.04 2.97 2.89 3ewfA1 CYS 314 HB3 -0.50 0.08 0.20 -0.04 2.97 2.71 3ewfA1 TRP 315 H -0.41 0.65 0.00 -0.55 7.97 7.66 3ewfA1 TRP 315 HA -0.64 0.04 0.49 -0.75 4.62 3.75 3ewfA1 TRP 315 HB2 -0.82 0.07 0.09 -0.04 3.23 2.53 3ewfA1 TRP 315 HB3 -2.59 -0.06 0.02 -0.04 3.23 0.56 3ewfA1 TRP 315 HD1 -0.43 -0.02 -0.17 -0.04 7.22 6.55 3ewfA1 TRP 315 HE1 -0.09 0.39 0.07 -0.04 10.20 10.53 3ewfA1 TRP 315 HE3 -0.37 -0.04 -0.05 -0.04 7.59 7.08 3ewfA1 TRP 315 HZ2 -0.09 -0.12 -0.02 -0.04 7.44 7.17 3ewfA1 TRP 315 HZ3 0.01 -0.02 -0.04 -0.04 7.13 7.04 3ewfA1 TRP 315 HH2 -0.06 0.09 0.06 -0.04 7.19 7.24 3ewfA1 THR 316 H -0.07 0.59 -0.28 -0.55 8.28 7.98 3ewfA1 THR 316 HA 0.02 -0.01 0.41 -0.75 4.39 4.06 3ewfA1 THR 316 HB -0.05 0.16 0.14 -0.04 4.32 4.54 3ewfA1 THR 316 HG23 -0.19 -0.01 -0.20 -0.04 1.22 0.78 3ewfA1 TYR 317 H 0.07 0.60 -0.07 -0.55 8.29 8.34 3ewfA1 TYR 317 HA -0.12 0.02 0.37 -0.75 4.56 4.07 3ewfA1 TYR 317 HB2 -0.09 0.04 0.07 -0.04 3.06 3.04 3ewfA1 TYR 317 HB3 -0.05 0.12 0.17 -0.04 2.98 3.17 3ewfA1 TYR 317 HD2 -0.04 0.04 -0.11 -0.04 7.15 7.00 3ewfA1 TYR 317 HE2 -0.02 0.03 -0.10 -0.04 6.85 6.72 3ewfA1 LEU 318 H 0.14 0.54 -0.19 -0.55 8.37 8.31 3ewfA1 LEU 318 HA -0.09 0.02 0.45 -0.75 4.35 3.98 3ewfA1 LEU 318 HB2 0.26 0.05 0.10 -0.04 1.64 2.01 3ewfA1 LEU 318 HB3 0.31 -0.02 -0.03 -0.04 1.64 1.86 3ewfA1 LEU 318 HG 0.27 0.22 0.06 -0.04 1.64 2.14 3ewfA1 LEU 318 HD13 0.33 -0.03 -0.11 -0.04 0.93 1.07 3ewfA1 LEU 318 HD23 0.19 -0.02 -0.09 -0.04 0.89 0.94 3ewfA1 THR 319 H 0.17 0.49 -0.34 -0.55 8.28 8.05 3ewfA1 THR 319 HA 0.25 0.02 0.41 -0.75 4.39 4.31 3ewfA1 THR 319 HB 0.14 0.17 0.14 -0.04 4.32 4.72 3ewfA1 THR 319 HG23 0.13 -0.02 -0.14 -0.04 1.22 1.15 3ewfA1 GLY 320 H -0.07 0.41 -0.29 -0.55 8.43 7.93 3ewfA1 GLY 320 HA2 -0.06 0.03 0.36 -0.51 4.01 3.83 3ewfA1 GLY 320 HA3 -0.15 0.05 0.24 -0.51 4.01 3.64 3ewfA1 VAL 321 H -0.24 0.31 -0.24 -0.55 8.24 7.52 3ewfA1 VAL 321 HA -0.17 0.06 0.41 -0.75 4.13 3.68 3ewfA1 VAL 321 HB -0.13 0.12 0.17 -0.04 2.12 2.24 3ewfA1 VAL 321 HG13 -0.07 0.00 -0.11 -0.04 0.97 0.75 3ewfA1 VAL 321 HG23 -0.54 0.03 0.02 -0.04 0.95 0.42 3ewfA1 ILE 322 H -0.02 0.44 -0.25 -0.55 8.25 7.87 3ewfA1 ILE 322 HA -0.03 0.02 0.37 -0.75 4.18 3.79 3ewfA1 ILE 322 HB 0.03 0.14 0.14 -0.04 1.89 2.16 3ewfA1 ILE 322 HG12 -0.01 -0.03 -0.02 -0.04 1.49 1.39 3ewfA1 ILE 322 HG13 0.05 0.24 0.07 -0.04 1.21 1.53 3ewfA1 ILE 322 HG23 -0.02 -0.01 -0.10 -0.04 0.93 0.76 3ewfA1 ILE 322 HD13 -0.01 -0.05 -0.09 -0.04 0.88 0.69 3ewfA1 LEU 323 H -0.03 0.30 -0.35 -0.55 8.37 7.75 3ewfA1 LEU 323 HA -0.02 0.15 0.62 -0.75 4.35 4.35 3ewfA1 LEU 323 HB2 -0.03 -0.04 0.10 -0.04 1.64 1.63 3ewfA1 LEU 323 HB3 -0.02 -0.04 0.12 -0.04 1.64 1.66 3ewfA1 LEU 323 HG 0.00 0.04 -0.04 -0.04 1.64 1.60 3ewfA1 LEU 323 HD13 -0.01 -0.04 -0.10 -0.04 0.93 0.74 3ewfA1 LEU 323 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 3ewfA1 GLY 324 H -0.05 0.29 -0.56 -0.55 8.43 7.57 3ewfA1 GLY 324 HA2 -0.05 -0.01 0.30 -0.51 4.01 3.74 3ewfA1 GLY 324 HA3 -0.03 0.01 0.36 -0.51 4.01 3.83 3ewfA1 LYS 325 H -0.06 0.51 -0.17 -0.55 8.42 8.15 3ewfA1 LYS 325 HA -0.02 0.15 0.80 -0.75 4.32 4.49 3ewfA1 LYS 325 HB2 -0.04 -0.05 -0.04 -0.04 1.87 1.70 3ewfA1 LYS 325 HB3 -0.02 -0.05 -0.08 -0.04 1.79 1.60 3ewfA1 LYS 325 HG2 -0.02 0.25 -0.25 -0.04 1.46 1.39 3ewfA1 LYS 325 HG3 -0.02 -0.03 -0.06 -0.04 1.46 1.31 3ewfA1 LYS 325 HD2 -0.00 -0.06 -0.01 -0.04 1.69 1.57 3ewfA1 LYS 325 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 3ewfA1 LYS 325 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.92 3ewfA1 LYS 325 HE3 -0.01 -0.08 -0.00 -0.04 2.99 2.86 3ewfA1 THR 326 H -0.01 0.22 0.08 -0.55 8.28 8.02 3ewfA1 THR 326 HA -0.02 0.13 0.83 -0.75 4.39 4.57 3ewfA1 THR 326 HB 0.02 0.00 -0.02 -0.04 4.32 4.29 3ewfA1 THR 326 HG23 0.00 0.01 -0.14 -0.04 1.22 1.06 3ewfA1 LEU 327 H -0.02 0.12 0.01 -0.55 8.37 7.94 3ewfA1 LEU 327 HA 0.03 0.13 0.57 -0.75 4.35 4.33 3ewfA1 LEU 327 HB2 -0.13 -0.06 0.01 -0.04 1.64 1.42 3ewfA1 LEU 327 HB3 -0.34 0.12 -0.04 -0.04 1.64 1.35 3ewfA1 LEU 327 HG -0.30 0.06 -0.04 -0.04 1.64 1.32 3ewfA1 LEU 327 HD13 -0.12 -0.01 -0.23 -0.04 0.93 0.53 3ewfA1 LEU 327 HD23 -0.64 0.00 -0.14 -0.04 0.89 0.07 3ewfA1 SER 328 H 0.26 0.15 0.15 -0.55 8.46 8.47 3ewfA1 SER 328 HA 0.09 0.03 0.47 -0.75 4.49 4.33 3ewfA1 SER 328 HB2 0.10 0.04 0.14 -0.04 3.95 4.19 3ewfA1 SER 328 HB3 0.20 0.11 0.14 -0.04 3.93 4.34 3ewfA1 SER 329 H 0.07 0.12 0.19 -0.55 8.46 8.29 3ewfA1 SER 329 HA 0.08 0.02 0.42 -0.75 4.49 4.25 3ewfA1 SER 329 HB2 0.04 0.05 0.15 -0.04 3.95 4.15 3ewfA1 SER 329 HB3 0.05 0.02 0.11 -0.04 3.93 4.07 3ewfA1 GLU 330 H 0.09 0.00 -0.20 -0.55 8.60 7.94 3ewfA1 GLU 330 HA 0.11 0.19 0.70 -0.75 4.29 4.54 3ewfA1 GLU 330 HB2 0.05 -0.06 0.04 -0.04 2.09 2.08 3ewfA1 GLU 330 HB3 0.08 0.11 -0.09 -0.04 1.99 2.06 3ewfA1 GLU 330 HG2 0.05 -0.00 0.00 -0.04 2.34 2.35 3ewfA1 GLU 330 HG3 0.08 0.10 0.00 -0.04 2.34 2.48 3ewfA1 ILE 331 H 0.16 0.46 0.17 -0.55 8.25 8.49 3ewfA1 ILE 331 HA 0.03 0.08 0.34 -0.75 4.18 3.88 3ewfA1 ILE 331 HB 0.15 0.00 0.02 -0.04 1.89 2.02 3ewfA1 ILE 331 HG12 0.07 -0.07 -0.50 -0.04 1.49 0.96 3ewfA1 ILE 331 HG13 -0.06 -0.02 -0.26 -0.04 1.21 0.82 3ewfA1 ILE 331 HG23 -0.18 0.02 -0.21 -0.04 0.93 0.52 3ewfA1 ILE 331 HD13 -0.01 0.01 -0.22 -0.04 0.88 0.61 3ewfA1 PRO 332 HA -0.10 -0.02 0.43 -0.51 4.44 4.24 3ewfA1 PRO 332 HB2 -0.20 0.10 0.03 -0.04 2.28 2.17 3ewfA1 PRO 332 HB3 -0.27 0.00 0.11 -0.04 2.02 1.83 3ewfA1 PRO 332 HG2 -0.45 -0.09 -0.07 -0.04 2.03 1.37 3ewfA1 PRO 332 HG3 -0.95 0.12 -0.16 -0.04 2.03 1.00 3ewfA1 PRO 332 HD2 -0.56 -0.02 0.16 -0.04 3.68 3.22 3ewfA1 PRO 332 HD3 -0.70 0.28 0.22 -0.04 3.65 3.40 3ewfA1 ASP 333 H -0.18 0.07 0.15 -0.55 8.40 7.90 3ewfA1 ASP 333 HA -0.28 0.01 0.47 -0.75 4.63 4.07 3ewfA1 ASP 333 HB2 -0.46 0.03 0.13 -0.04 2.71 2.37 3ewfA1 ASP 333 HB3 -0.19 -0.00 0.12 -0.04 2.70 2.59 3ewfA1 HIS 334 H -0.01 0.22 0.26 -0.55 8.41 8.33 3ewfA1 HIS 334 HA -0.04 0.13 0.37 -0.75 4.63 4.33 3ewfA1 HIS 334 HB2 0.00 -0.10 0.12 -0.04 3.26 3.26 3ewfA1 HIS 334 HB3 -0.03 0.29 -0.14 -0.04 3.20 3.27 3ewfA1 HIS 334 HD2 0.27 -0.03 -0.18 -0.04 6.97 6.98 3ewfA1 HIS 334 HE1 -0.31 0.09 -0.23 -0.04 7.75 7.25 3ewfA1 GLU 335 H 0.02 0.20 0.10 -0.55 8.60 8.38 3ewfA1 GLU 335 HA -0.21 0.09 0.34 -0.75 4.29 3.75 3ewfA1 GLU 335 HB2 -0.18 0.04 0.13 -0.04 2.09 2.04 3ewfA1 GLU 335 HB3 -0.32 -0.02 0.08 -0.04 1.99 1.69 3ewfA1 GLU 335 HG2 -1.47 0.00 -0.25 -0.04 2.34 0.58 3ewfA1 GLU 335 HG3 -0.43 0.02 0.06 -0.04 2.34 1.95 3ewfA1 PHE 336 H -0.46 0.10 -0.36 -0.55 8.34 7.06 3ewfA1 PHE 336 HA -0.02 0.26 0.96 -0.75 4.62 5.06 3ewfA1 PHE 336 HB2 0.29 0.06 -0.01 -0.04 3.15 3.44 3ewfA1 PHE 336 HB3 0.13 -0.02 0.13 -0.04 3.06 3.27 3ewfA1 PHE 336 HD2 0.15 0.02 -0.06 -0.04 7.28 7.35 3ewfA1 PHE 336 HE2 0.08 0.03 -0.16 -0.04 7.38 7.30 3ewfA1 PHE 336 HZ 0.07 -0.01 -0.08 -0.04 7.32 7.26 3ewfA1 PHE 337 H -0.19 0.51 -0.17 -0.55 8.34 7.94 3ewfA1 PHE 337 HA 0.07 0.11 0.28 -0.75 4.62 4.32 3ewfA1 PHE 337 HB2 -0.13 -0.14 0.19 -0.04 3.15 3.03 3ewfA1 PHE 337 HB3 -0.06 0.00 0.09 -0.04 3.06 3.05 3ewfA1 PHE 337 HD2 0.02 0.06 -0.23 -0.04 7.28 7.08 3ewfA1 PHE 337 HE2 -0.16 0.23 -0.04 -0.04 7.38 7.36 3ewfA1 PHE 337 HZ -0.09 0.03 -0.02 -0.04 7.32 7.19 3ewfA1 THR 338 H 0.17 0.13 -0.23 -0.55 8.28 7.81 3ewfA1 THR 338 HA 0.22 0.10 0.33 -0.75 4.39 4.29 3ewfA1 THR 338 HB 0.11 0.02 0.07 -0.04 4.32 4.48 3ewfA1 THR 338 HG23 0.12 0.01 0.02 -0.04 1.22 1.32 3ewfA1 ALA 339 H 0.17 0.45 -0.43 -0.55 8.40 8.03 3ewfA1 ALA 339 HA -0.06 0.08 0.53 -0.75 4.34 4.14 3ewfA1 ALA 339 HB3 -0.06 0.00 0.10 -0.04 1.41 1.42 3ewfA1 TYR 340 H 0.07 0.48 -0.38 -0.55 8.29 7.91 3ewfA1 TYR 340 HA -0.23 0.20 0.87 -0.75 4.56 4.64 3ewfA1 TYR 340 HB2 -0.32 0.16 0.11 -0.04 3.06 2.96 3ewfA1 TYR 340 HB3 -0.25 -0.06 0.17 -0.04 2.98 2.81 3ewfA1 TYR 340 HD2 -0.04 0.11 -0.05 -0.04 7.15 7.13 3ewfA1 TYR 340 HE2 0.11 -0.01 -0.10 -0.04 6.85 6.81 3ewfA1 GLY 341 H -0.35 0.19 -0.38 -0.55 8.43 7.34 3ewfA1 GLY 341 HA2 -1.33 0.02 0.39 -0.51 4.01 2.58 3ewfA1 GLY 341 HA3 -0.37 0.08 0.27 -0.51 4.01 3.49 3ewfA1 PRO 342 HA -0.12 0.05 0.39 -0.51 4.44 4.26 3ewfA1 PRO 342 HB2 -0.00 0.05 0.04 -0.04 2.28 2.32 3ewfA1 PRO 342 HB3 -0.04 0.02 0.10 -0.04 2.02 2.06 3ewfA1 PRO 342 HG2 -0.06 0.02 0.05 -0.04 2.03 2.01 3ewfA1 PRO 342 HG3 -0.05 0.04 0.08 -0.04 2.03 2.06 3ewfA1 PRO 342 HD2 -0.12 0.11 0.35 -0.04 3.68 3.97 3ewfA1 PRO 342 HD3 -0.10 0.10 0.19 -0.04 3.65 3.80 3ewfA1 ASP 343 H -0.17 0.20 0.02 -0.55 8.40 7.90 3ewfA1 ASP 343 HA 0.10 0.24 0.90 -0.75 4.63 5.12 3ewfA1 ASP 343 HB2 -0.03 0.03 0.04 -0.04 2.71 2.70 3ewfA1 ASP 343 HB3 0.03 0.01 0.07 -0.04 2.70 2.77 3ewfA1 TYR 344 H -0.55 0.33 0.08 -0.55 8.29 7.60 3ewfA1 TYR 344 HA -0.06 0.17 0.36 -0.75 4.56 4.27 3ewfA1 TYR 344 HB2 0.04 0.10 -0.08 -0.04 3.06 3.08 3ewfA1 TYR 344 HB3 -0.13 -0.02 0.15 -0.04 2.98 2.95 3ewfA1 TYR 344 HD2 -0.60 0.07 -0.28 -0.04 7.15 6.29 3ewfA1 TYR 344 HE2 -0.14 0.05 -0.07 -0.04 6.85 6.65 3ewfA1 VAL 345 H 0.01 0.13 -0.10 -0.55 8.24 7.73 3ewfA1 VAL 345 HA 0.09 0.24 1.04 -0.75 4.13 4.75 3ewfA1 VAL 345 HB 0.04 -0.12 0.12 -0.04 2.12 2.11 3ewfA1 VAL 345 HG13 0.07 0.08 -0.19 -0.04 0.97 0.88 3ewfA1 VAL 345 HG23 0.00 -0.01 -0.16 -0.04 0.95 0.75 3ewfA1 LEU 346 H 0.07 0.52 0.27 -0.55 8.37 8.68 3ewfA1 LEU 346 HA 0.07 0.09 0.55 -0.75 4.35 4.30 3ewfA1 LEU 346 HB2 0.13 0.12 -0.03 -0.04 1.64 1.83 3ewfA1 LEU 346 HB3 0.04 -0.06 0.06 -0.04 1.64 1.64 3ewfA1 LEU 346 HG -0.03 -0.09 -0.17 -0.04 1.64 1.31 3ewfA1 LEU 346 HD13 0.01 0.02 0.04 -0.04 0.93 0.96 3ewfA1 LEU 346 HD23 -0.10 0.01 -0.13 -0.04 0.89 0.63 3ewfA1 GLU 347 H -0.01 0.03 0.00 -0.55 8.60 8.08 3ewfA1 GLU 347 HA -0.12 0.01 0.43 -0.75 4.29 3.85 3ewfA1 GLU 347 HB2 -0.04 0.00 -0.02 -0.04 2.09 1.99 3ewfA1 GLU 347 HB3 -0.07 0.02 -0.02 -0.04 1.99 1.87 3ewfA1 GLU 347 HG2 -0.05 0.02 0.01 -0.04 2.34 2.28 3ewfA1 GLU 347 HG3 -0.09 0.01 0.01 -0.04 2.34 2.23 3ewfA1 ILE 348 H -0.12 0.09 0.21 -0.55 8.25 7.88 3ewfA1 ILE 348 HA -0.07 0.21 0.87 -0.75 4.18 4.43 3ewfA1 ILE 348 HB -0.11 -0.17 0.17 -0.04 1.89 1.74 3ewfA1 ILE 348 HG12 -0.09 0.07 -0.04 -0.04 1.49 1.39 3ewfA1 ILE 348 HG13 -0.09 0.12 -0.27 -0.04 1.21 0.92 3ewfA1 ILE 348 HG23 -0.08 0.01 -0.14 -0.04 0.93 0.69 3ewfA1 ILE 348 HD13 -0.12 -0.02 0.04 -0.04 0.88 0.74 3ewfA1 THR 349 H -0.06 0.20 0.09 -0.55 8.28 7.97 3ewfA1 THR 349 HA -0.05 0.18 0.93 -0.75 4.39 4.69 3ewfA1 THR 349 HB -0.04 -0.01 0.04 -0.04 4.32 4.28 3ewfA1 THR 349 HG23 -0.03 0.06 -0.05 -0.04 1.22 1.17 3ewfA1 PRO 350 HA -0.03 -0.02 0.40 -0.51 4.44 4.28 3ewfA1 PRO 350 HB2 -0.02 0.04 0.03 -0.04 2.28 2.29 3ewfA1 PRO 350 HB3 -0.03 0.12 0.16 -0.04 2.02 2.23 3ewfA1 PRO 350 HG2 -0.03 -0.02 0.12 -0.04 2.03 2.05 3ewfA1 PRO 350 HG3 -0.04 -0.02 0.06 -0.04 2.03 1.98 3ewfA1 PRO 350 HD2 -0.03 0.10 0.20 -0.04 3.68 3.91 3ewfA1 PRO 350 HD3 -0.05 0.19 0.29 -0.04 3.65 4.05 3ewfA1 SER 351 H -0.02 0.04 0.20 -0.55 8.46 8.14 3ewfA1 SER 351 HA -0.02 0.12 0.56 -0.75 4.49 4.40 3ewfA1 SER 351 HB2 -0.00 0.00 0.08 -0.04 3.95 3.99 3ewfA1 SER 351 HB3 -0.01 0.03 -0.00 -0.04 3.93 3.91 3ewfA1 CYS 352 H -0.01 0.13 0.09 -0.55 8.50 8.16 3ewfA1 CYS 352 HA -0.01 0.15 0.59 -0.75 4.58 4.56 3ewfA1 CYS 352 HB2 -0.01 -0.02 0.21 -0.04 2.97 3.11 3ewfA1 CYS 352 HB3 -0.01 0.01 0.15 -0.04 2.97 3.08 3ewfA1 ARG 353 H -0.01 0.53 -0.01 -0.55 8.46 8.43 3ewfA1 ARG 353 HA -0.00 0.16 0.73 -0.75 4.34 4.47 3ewfA1 ARG 353 HB2 0.00 0.06 0.05 -0.04 1.90 1.97 3ewfA1 ARG 353 HB3 0.00 0.01 -0.09 -0.04 1.80 1.68 3ewfA1 ARG 353 HG2 0.00 -0.15 -0.28 -0.04 1.67 1.20 3ewfA1 ARG 353 HG3 0.01 0.06 -0.14 -0.04 1.67 1.56 3ewfA1 ARG 353 HD2 0.01 0.06 -0.06 -0.04 3.22 3.19 3ewfA1 ARG 353 HD3 0.01 -0.02 -0.09 -0.04 3.22 3.07 3ewfA1 PRO 354 HA -0.01 0.02 0.43 -0.51 4.44 4.37 3ewfA1 PRO 354 HB2 0.00 -0.00 -0.12 -0.04 2.28 2.12 3ewfA1 PRO 354 HB3 -0.00 0.04 -0.01 -0.04 2.02 2.01 3ewfA1 PRO 354 HG2 0.00 0.04 0.04 -0.04 2.03 2.07 3ewfA1 PRO 354 HG3 -0.00 0.04 0.04 -0.04 2.03 2.07 3ewfA1 PRO 354 HD2 0.00 0.11 0.14 -0.04 3.68 3.89 3ewfA1 PRO 354 HD3 0.00 0.16 0.23 -0.04 3.65 4.00 3ewfA1 ASP 355 H -0.01 0.15 0.14 -0.55 8.40 8.13 3ewfA1 ASP 355 HA -0.02 0.15 0.68 -0.75 4.63 4.68 3ewfA1 ASP 355 HB2 -0.03 0.11 0.14 -0.04 2.71 2.90 3ewfA1 ASP 355 HB3 -0.02 -0.03 0.23 -0.04 2.70 2.84 3ewfA1 ARG 356 H -0.01 0.75 0.06 -0.55 8.46 8.71 3ewfA1 ARG 356 HA -0.00 0.10 0.45 -0.75 4.34 4.14 3ewfA1 ARG 356 HB2 0.00 -0.04 0.01 -0.04 1.90 1.82 3ewfA1 ARG 356 HB3 0.00 -0.04 0.14 -0.04 1.80 1.86 3ewfA1 ARG 356 HG2 0.00 0.14 -0.20 -0.04 1.67 1.58 3ewfA1 ARG 356 HG3 0.01 -0.06 -0.03 -0.04 1.67 1.55 3ewfA1 ARG 356 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 3ewfA1 ARG 356 HD3 0.00 -0.01 -0.19 -0.04 3.22 2.97 3ewfA1 ASN 357 H -0.04 0.08 -0.59 -0.55 8.53 7.44 3ewfA1 ASN 357 HA -0.04 0.09 0.72 -0.75 4.76 4.78 3ewfA1 ASN 357 HB2 -0.07 -0.02 0.06 -0.04 2.88 2.81 3ewfA1 ASN 357 HB3 -0.08 0.02 -0.06 -0.04 2.79 2.63 3ewfA1 ASN 357 HD21 -0.14 0.47 -0.02 -0.04 7.03 7.31 3ewfA1 ASN 357 HD22 -0.10 -0.07 -0.11 -0.04 7.74 7.42 3ewfA1 GLU 358 H -0.06 0.21 0.18 -0.55 8.60 8.39 3ewfA1 GLU 358 HA -0.01 0.19 0.54 -0.75 4.29 4.25 3ewfA1 GLU 358 HB2 -0.13 -0.07 0.20 -0.04 2.09 2.05 3ewfA1 GLU 358 HB3 0.09 -0.04 0.07 -0.04 1.99 2.07 3ewfA1 GLU 358 HG2 0.04 0.05 0.02 -0.04 2.34 2.40 3ewfA1 GLU 358 HG3 0.00 0.12 0.05 -0.04 2.34 2.47 3ewfA1 PRO 359 HA -0.06 0.06 0.39 -0.51 4.44 4.32 3ewfA1 PRO 359 HB2 0.02 0.00 0.11 -0.04 2.28 2.36 3ewfA1 PRO 359 HB3 -0.02 0.06 0.09 -0.04 2.02 2.12 3ewfA1 PRO 359 HG2 -0.00 0.06 0.12 -0.04 2.03 2.17 3ewfA1 PRO 359 HG3 -0.02 0.07 0.14 -0.04 2.03 2.18 3ewfA1 PRO 359 HD2 0.02 0.07 0.23 -0.04 3.68 3.97 3ewfA1 PRO 359 HD3 -0.01 0.32 0.36 -0.04 3.65 4.27 3ewfA1 HIS 360 H 0.10 0.15 -0.16 -0.55 8.41 7.95 3ewfA1 HIS 360 HA -0.04 0.10 0.41 -0.75 4.63 4.35 3ewfA1 HIS 360 HB2 -0.03 0.06 0.08 -0.04 3.26 3.33 3ewfA1 HIS 360 HB3 -0.02 0.01 0.10 -0.04 3.20 3.24 3ewfA1 HIS 360 HD2 -0.01 -0.02 -0.00 -0.04 6.97 6.89 3ewfA1 HIS 360 HE1 -0.00 0.03 -0.05 -0.04 7.75 7.69 3ewfA1 ARG 361 H -0.64 0.30 -0.22 -0.55 8.46 7.34 3ewfA1 ARG 361 HA -0.31 0.08 0.52 -0.75 4.34 3.88 3ewfA1 ARG 361 HB2 -0.46 -0.02 0.11 -0.04 1.90 1.49 3ewfA1 ARG 361 HB3 -0.29 0.14 0.18 -0.04 1.80 1.78 3ewfA1 ARG 361 HG2 -0.09 0.00 -0.02 -0.04 1.67 1.52 3ewfA1 ARG 361 HG3 -0.11 0.00 -0.20 -0.04 1.67 1.32 3ewfA1 ARG 361 HD2 -0.05 -0.01 0.04 -0.04 3.22 3.16 3ewfA1 ARG 361 HD3 -0.01 0.03 0.01 -0.04 3.22 3.21 3ewfA1 ILE 362 H -0.16 0.34 -0.10 -0.55 8.25 7.77 3ewfA1 ILE 362 HA -0.11 0.08 0.41 -0.75 4.18 3.80 3ewfA1 ILE 362 HB -0.09 0.12 0.12 -0.04 1.89 1.99 3ewfA1 ILE 362 HG12 -0.11 0.06 -0.14 -0.04 1.49 1.26 3ewfA1 ILE 362 HG13 -0.09 -0.01 -0.10 -0.04 1.21 0.97 3ewfA1 ILE 362 HG23 -0.10 0.00 -0.10 -0.04 0.93 0.69 3ewfA1 ILE 362 HD13 -0.11 -0.01 -0.02 -0.04 0.88 0.70 3ewfA1 GLN 363 H -0.10 0.49 -0.18 -0.55 8.47 8.14 3ewfA1 GLN 363 HA -0.08 0.03 0.38 -0.75 4.36 3.94 3ewfA1 GLN 363 HB2 -0.05 0.07 0.12 -0.04 2.15 2.25 3ewfA1 GLN 363 HB3 -0.05 0.14 0.15 -0.04 2.02 2.22 3ewfA1 GLN 363 HG2 -0.03 -0.03 -0.01 -0.04 2.40 2.29 3ewfA1 GLN 363 HG3 -0.06 0.01 -0.10 -0.04 2.39 2.19 3ewfA1 GLN 363 HE21 -0.03 0.01 -0.02 -0.04 6.97 6.89 3ewfA1 GLN 363 HE22 -0.02 -0.02 -0.02 -0.04 7.69 7.58 3ewfA1 GLN 364 H -0.12 0.45 -0.18 -0.55 8.47 8.08 3ewfA1 GLN 364 HA -0.27 0.00 0.40 -0.75 4.36 3.74 3ewfA1 GLN 364 HB2 -0.10 0.22 0.30 -0.04 2.15 2.53 3ewfA1 GLN 364 HB3 -0.14 0.07 0.15 -0.04 2.02 2.06 3ewfA1 GLN 364 HG2 -0.32 -0.02 0.01 -0.04 2.40 2.03 3ewfA1 GLN 364 HG3 -0.20 -0.02 0.08 -0.04 2.39 2.21 3ewfA1 GLN 364 HE21 0.11 -0.04 -0.01 -0.04 6.97 6.99 3ewfA1 GLN 364 HE22 0.02 0.01 0.01 -0.04 7.69 7.68 3ewfA1 ILE 365 H -0.12 0.57 -0.15 -0.55 8.25 8.01 3ewfA1 ILE 365 HA 0.05 -0.01 0.50 -0.75 4.18 3.97 3ewfA1 ILE 365 HB -0.08 0.09 0.23 -0.04 1.89 2.09 3ewfA1 ILE 365 HG12 0.03 -0.09 0.10 -0.04 1.49 1.49 3ewfA1 ILE 365 HG13 -0.04 0.11 0.13 -0.04 1.21 1.38 3ewfA1 ILE 365 HG23 -0.04 -0.00 -0.02 -0.04 0.93 0.83 3ewfA1 ILE 365 HD13 -0.06 -0.02 0.02 -0.04 0.88 0.78 3ewfA1 LEU 366 H -0.10 0.64 -0.01 -0.55 8.37 8.35 3ewfA1 LEU 366 HA -0.06 0.02 0.40 -0.75 4.35 3.96 3ewfA1 LEU 366 HB2 -0.08 0.08 0.15 -0.04 1.64 1.74 3ewfA1 LEU 366 HB3 -0.07 -0.02 0.03 -0.04 1.64 1.54 3ewfA1 LEU 366 HG -0.09 0.21 0.09 -0.04 1.64 1.81 3ewfA1 LEU 366 HD13 -0.09 -0.04 -0.06 -0.04 0.93 0.70 3ewfA1 LEU 366 HD23 -0.10 -0.03 0.02 -0.04 0.89 0.74 3ewfA1 ASN 367 H -0.13 0.46 -0.31 -0.55 8.53 8.00 3ewfA1 ASN 367 HA -0.05 0.06 0.53 -0.75 4.76 4.54 3ewfA1 ASN 367 HB2 -0.22 0.14 0.17 -0.04 2.88 2.93 3ewfA1 ASN 367 HB3 -0.11 -0.04 -0.04 -0.04 2.79 2.55 3ewfA1 ASN 367 HD21 -0.07 -0.07 -0.04 -0.04 7.03 6.81 3ewfA1 ASN 367 HD22 -0.13 -0.02 -0.06 -0.04 7.74 7.49 3ewfA1 TYR 368 H -0.17 0.51 0.05 -0.55 8.29 8.13 3ewfA1 TYR 368 HA -0.01 -0.00 0.42 -0.75 4.56 4.21 3ewfA1 TYR 368 HB2 -0.03 0.11 0.21 -0.04 3.06 3.30 3ewfA1 TYR 368 HB3 -0.02 0.01 0.01 -0.04 2.98 2.95 3ewfA1 TYR 368 HD2 -0.02 -0.02 0.02 -0.04 7.15 7.09 3ewfA1 TYR 368 HE2 -0.01 -0.05 -0.02 -0.04 6.85 6.73 3ewfA1 ILE 369 H 0.07 0.48 -0.23 -0.55 8.25 8.02 3ewfA1 ILE 369 HA 0.04 0.06 0.44 -0.75 4.18 3.97 3ewfA1 ILE 369 HB -0.01 0.10 0.14 -0.04 1.89 2.08 3ewfA1 ILE 369 HG12 0.01 0.00 0.07 -0.04 1.49 1.54 3ewfA1 ILE 369 HG13 0.04 0.10 0.13 -0.04 1.21 1.43 3ewfA1 ILE 369 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.75 3ewfA1 ILE 369 HD13 -0.03 -0.00 -0.09 -0.04 0.88 0.72 3ewfA1 LYS 370 H -0.00 0.49 -0.06 -0.55 8.42 8.30 3ewfA1 LYS 370 HA -0.01 0.02 0.38 -0.75 4.32 3.95 3ewfA1 LYS 370 HB2 -0.02 0.09 0.18 -0.04 1.87 2.08 3ewfA1 LYS 370 HB3 -0.02 0.04 0.15 -0.04 1.79 1.92 3ewfA1 LYS 370 HG2 -0.02 -0.00 -0.06 -0.04 1.46 1.34 3ewfA1 LYS 370 HG3 -0.01 0.00 0.07 -0.04 1.46 1.48 3ewfA1 LYS 370 HD2 -0.02 -0.04 -0.01 -0.04 1.69 1.58 3ewfA1 LYS 370 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.59 3ewfA1 LYS 370 HE2 -0.02 -0.06 -0.02 -0.04 2.99 2.85 3ewfA1 LYS 370 HE3 -0.01 0.03 0.01 -0.04 2.99 2.97 3ewfA1 GLY 371 H 0.03 0.52 -0.37 -0.55 8.43 8.07 3ewfA1 GLY 371 HA2 -0.01 -0.01 0.46 -0.51 4.01 3.95 3ewfA1 GLY 371 HA3 0.04 -0.00 0.31 -0.51 4.01 3.85 3ewfA1 ASN 372 H 0.03 0.55 0.04 -0.55 8.53 8.61 3ewfA1 ASN 372 HA -0.19 -0.04 0.44 -0.75 4.76 4.22 3ewfA1 ASN 372 HB2 0.03 0.10 0.24 -0.04 2.88 3.22 3ewfA1 ASN 372 HB3 0.13 -0.00 0.08 -0.04 2.79 2.96 3ewfA1 ASN 372 HD21 0.04 -0.09 -0.06 -0.04 7.03 6.88 3ewfA1 ASN 372 HD22 0.05 -0.05 -0.02 -0.04 7.74 7.69 3ewfA1 LEU 373 H -0.03 0.56 -0.17 -0.55 8.37 8.19 3ewfA1 LEU 373 HA -0.09 0.11 0.45 -0.75 4.35 4.07 3ewfA1 LEU 373 HB2 -0.03 0.05 0.06 -0.04 1.64 1.68 3ewfA1 LEU 373 HB3 -0.03 0.01 0.01 -0.04 1.64 1.59 3ewfA1 LEU 373 HG -0.02 0.09 -0.00 -0.04 1.64 1.67 3ewfA1 LEU 373 HD13 -0.00 -0.03 -0.23 -0.04 0.93 0.63 3ewfA1 LEU 373 HD23 -0.07 0.01 -0.05 -0.04 0.89 0.75 3ewfA1 LYS 374 H -0.08 0.36 -0.40 -0.55 8.42 7.75 3ewfA1 LYS 374 HA -0.10 0.05 0.45 -0.75 4.32 3.97 3ewfA1 LYS 374 HB2 -0.21 0.18 0.14 -0.04 1.87 1.94 3ewfA1 LYS 374 HB3 -0.20 -0.11 0.08 -0.04 1.79 1.52 3ewfA1 LYS 374 HG2 -0.08 -0.08 0.06 -0.04 1.46 1.33 3ewfA1 LYS 374 HG3 -0.06 0.27 0.13 -0.04 1.46 1.75 3ewfA1 LYS 374 HD2 -0.07 0.00 0.08 -0.04 1.69 1.67 3ewfA1 LYS 374 HD3 -0.08 -0.09 0.03 -0.04 1.68 1.49 3ewfA1 LYS 374 HE2 -0.04 -0.05 -0.02 -0.04 2.99 2.84 3ewfA1 LYS 374 HE3 -0.03 0.10 -0.10 -0.04 2.99 2.91 3ewfA1 HIS 375 H -0.12 0.39 -0.43 -0.55 8.41 7.71 3ewfA1 HIS 375 HA -0.11 0.01 0.54 -0.75 4.63 4.31 3ewfA1 HIS 375 HB2 -0.73 0.24 0.09 -0.04 3.26 2.82 3ewfA1 HIS 375 HB3 -0.18 -0.08 0.11 -0.04 3.20 3.00 3ewfA1 HIS 375 HD2 -0.49 0.26 0.15 -0.04 6.97 6.84 3ewfA1 HIS 375 HE1 -0.04 -0.10 -0.02 -0.04 7.75 7.54 3ewfA1 VAL 376 H -0.08 0.45 -0.39 -0.55 8.24 7.67 3ewfA1 VAL 376 HA 0.01 0.07 0.72 -0.75 4.13 4.18 3ewfA1 VAL 376 HB -0.07 0.08 0.14 -0.04 2.12 2.23 3ewfA1 VAL 376 HG13 0.07 0.01 -0.21 -0.04 0.97 0.80 3ewfA1 VAL 376 HG23 -0.46 -0.03 -0.05 -0.04 0.95 0.38 3ewfA1 VAL 377 H 0.15 0.24 0.07 -0.55 8.24 8.15 3ewfA1 VAL 377 HA 0.03 0.31 0.65 -0.75 4.13 4.35 3ewfA1 VAL 377 HB 0.01 0.09 -0.24 -0.04 2.12 1.95 3ewfA1 VAL 377 HG13 0.06 -0.00 0.02 -0.04 0.97 1.01 3ewfA1 VAL 377 HG23 0.01 -0.02 0.04 -0.04 0.95 0.93