============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. TRP 12 1.040 19.843 14.324 47.544 -99.200 -91.000 TRP6 12 1.020 21.744 14.693 46.210 -99.200 -91.000 TRP 14 1.040 21.474 20.742 48.085 -99.200 -91.000 TRP6 14 1.020 23.500 19.811 48.817 -99.200 -91.000 HIS 19 0.900 4.080 20.709 51.418 -99.200 -91.000 HIS 27 0.900 6.476 19.107 45.993 -99.200 -91.000 TRP 38 1.040 18.210 35.433 51.531 -99.200 -91.000 TRP6 38 1.020 16.742 36.971 50.503 -99.200 -91.000 HIS 44 0.900 7.751 26.617 36.305 -99.200 -91.000 PHE 46 1.000 7.106 31.258 43.766 -99.200 -91.000 TYR 47 0.840 -0.693 30.714 35.800 -99.200 -91.000 TYR 58 0.840 6.067 22.029 55.732 -99.200 -91.000 PHE 73 1.000 4.310 26.844 58.441 -99.200 -91.000 PHE 74 1.000 12.799 27.316 58.096 -99.200 -91.000 HIS 82 0.900 15.665 38.056 35.796 -99.200 -91.000 TYR 85 0.840 8.503 33.637 34.789 -99.200 -91.000 TYR 92 0.840 15.320 36.283 30.627 -99.200 -91.000 TYR 105 0.840 23.073 27.627 57.152 -99.200 -91.000 TYR 124 0.840 29.176 22.521 36.647 -99.200 -91.000 TRP 128 1.040 24.341 12.820 41.610 -99.200 -91.000 TRP6 128 1.020 23.704 10.560 41.803 -99.200 -91.000 TRP 132 1.040 9.767 14.575 48.176 -99.200 -91.000 TRP6 132 1.020 10.793 16.639 48.659 -99.200 -91.000 TYR 134 0.840 2.753 13.469 38.577 -99.200 -91.000 TYR 162 0.840 14.048 20.195 24.037 -99.200 -91.000 HIS 165 0.900 10.182 24.861 22.325 -99.200 -91.000 HIS 169 0.900 24.960 30.509 24.873 -99.200 -91.000 TYR 176 0.840 21.676 8.876 31.482 -99.200 -91.000 HIS 196 0.900 33.075 22.366 41.196 -99.200 -91.000 TRP 200 1.040 27.254 17.667 46.853 -99.200 -91.000 TRP6 200 1.020 26.474 16.282 45.103 -99.200 -91.000 HIS 201 0.900 30.289 23.889 43.524 -99.200 -91.000 TRP 208 1.040 11.717 24.680 29.634 -99.200 -91.000 TRP6 208 1.020 11.996 24.020 27.378 -99.200 -91.000 TYR 221 0.840 17.456 20.259 34.892 -99.200 -91.000 TYR 227 0.840 19.142 33.790 35.344 -99.200 -91.000 TRP 230 1.040 18.069 39.077 39.686 -99.200 -91.000 TRP6 230 1.020 16.912 37.274 40.694 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xxfA1 ILE 16 HA 0.02 -0.11 0.17 -0.75 4.18 3.51 1xxfA1 ILE 16 HB -0.02 -0.04 -0.15 -0.04 1.89 1.63 1xxfA1 ILE 16 HG12 -0.08 0.05 -0.20 -0.04 1.49 1.21 1xxfA1 ILE 16 HG13 -0.11 0.04 -0.30 -0.04 1.21 0.79 1xxfA1 ILE 16 HG23 0.01 -0.03 -0.37 -0.04 0.93 0.51 1xxfA1 ILE 16 HD13 -0.03 -0.02 -0.33 -0.04 0.88 0.46 1xxfA1 VAL 17 H 0.04 0.50 0.09 -0.55 8.24 8.32 1xxfA1 VAL 17 HA 0.04 0.17 1.04 -0.75 4.13 4.62 1xxfA1 VAL 17 HB 0.05 0.22 -0.25 -0.04 2.12 2.10 1xxfA1 VAL 17 HG13 0.05 -0.04 -0.38 -0.04 0.97 0.55 1xxfA1 VAL 17 HG23 0.03 -0.02 -0.20 -0.04 0.95 0.72 1xxfA1 GLY 18 H 0.03 0.19 0.20 -0.55 8.43 8.29 1xxfA1 GLY 18 HA2 0.02 -0.01 0.37 -0.51 4.01 3.88 1xxfA1 GLY 18 HA3 0.03 0.19 0.51 -0.51 4.01 4.22 1xxfA1 GLY 19 H 0.03 0.05 -0.60 -0.55 8.43 7.37 1xxfA1 GLY 19 HA2 0.08 0.09 0.58 -0.51 4.01 4.24 1xxfA1 GLY 19 HA3 0.05 -0.00 0.05 -0.51 4.01 3.59 1xxfA1 THR 20 H 0.12 0.86 0.42 -0.55 8.28 9.13 1xxfA1 THR 20 HA 0.06 0.17 0.97 -0.75 4.39 4.84 1xxfA1 THR 20 HB 0.16 -0.00 0.07 -0.04 4.32 4.51 1xxfA1 THR 20 HG23 0.07 0.03 -0.04 -0.04 1.22 1.25 1xxfA1 ALA 21 H 0.04 0.10 0.15 -0.55 8.40 8.15 1xxfA1 ALA 21 HA 0.02 0.14 0.51 -0.75 4.34 4.25 1xxfA1 ALA 21 HB3 0.03 -0.01 0.10 -0.04 1.41 1.48 1xxfA1 SER 22 H 0.02 0.67 0.26 -0.55 8.46 8.87 1xxfA1 SER 22 HA 0.07 0.06 0.39 -0.75 4.49 4.25 1xxfA1 SER 22 HB2 0.16 -0.20 0.15 -0.04 3.95 4.02 1xxfA1 SER 22 HB3 0.30 0.02 -0.06 -0.04 3.93 4.14 1xxfA1 VAL 23 H -0.11 0.18 0.17 -0.55 8.24 7.94 1xxfA1 VAL 23 HA -0.03 0.14 0.74 -0.75 4.13 4.23 1xxfA1 VAL 23 HB -0.07 0.06 -0.27 -0.04 2.12 1.80 1xxfA1 VAL 23 HG13 -0.17 0.06 -0.15 -0.04 0.97 0.66 1xxfA1 VAL 23 HG23 -0.05 -0.02 0.07 -0.04 0.95 0.91 1xxfA1 ARG 24 H -0.04 0.13 0.11 -0.55 8.46 8.11 1xxfA1 ARG 24 HA -0.05 0.02 0.33 -0.75 4.34 3.89 1xxfA1 ARG 24 HB2 -0.04 -0.01 0.13 -0.04 1.90 1.94 1xxfA1 ARG 24 HB3 -0.05 0.06 -0.08 -0.04 1.80 1.69 1xxfA1 ARG 24 HG2 -0.01 0.05 0.03 -0.04 1.67 1.70 1xxfA1 ARG 24 HG3 -0.00 -0.05 0.06 -0.04 1.67 1.64 1xxfA1 ARG 24 HD2 -0.01 -0.00 0.02 -0.04 3.22 3.18 1xxfA1 ARG 24 HD3 -0.01 0.02 -0.00 -0.04 3.22 3.19 1xxfA1 GLY 25 H -0.11 0.15 0.09 -0.55 8.43 8.01 1xxfA1 GLY 25 HA2 -0.17 0.17 0.39 -0.51 4.01 3.89 1xxfA1 GLY 25 HA3 -0.17 0.07 0.39 -0.51 4.01 3.79 1xxfA1 GLU 26 H -0.34 0.44 -0.71 -0.55 8.60 7.45 1xxfA1 GLU 26 HA -0.75 0.02 0.35 -0.75 4.29 3.16 1xxfA1 GLU 26 HB2 -0.49 0.04 0.11 -0.04 2.09 1.70 1xxfA1 GLU 26 HB3 -0.68 -0.10 0.18 -0.04 1.99 1.35 1xxfA1 GLU 26 HG2 -2.82 -0.02 -0.12 -0.04 2.34 -0.66 1xxfA1 GLU 26 HG3 -1.50 0.01 -0.03 -0.04 2.34 0.78 1xxfA1 TRP 27 H -0.52 0.12 -0.12 -0.55 7.97 6.90 1xxfA1 TRP 27 HA -1.50 0.18 0.82 -0.75 4.62 3.37 1xxfA1 TRP 27 HB2 -0.48 0.04 0.20 -0.04 3.23 2.95 1xxfA1 TRP 27 HB3 -0.75 -0.05 0.13 -0.04 3.23 2.52 1xxfA1 TRP 27 HD1 -0.33 0.02 -0.02 -0.04 7.22 6.85 1xxfA1 TRP 27 HE1 -0.28 0.01 -0.09 -0.04 10.20 9.80 1xxfA1 TRP 27 HE3 -0.63 -0.02 -0.04 -0.04 7.59 6.86 1xxfA1 TRP 27 HZ2 -0.62 0.00 -0.13 -0.04 7.44 6.64 1xxfA1 TRP 27 HZ3 -1.31 -0.05 -0.10 -0.04 7.13 5.63 1xxfA1 TRP 27 HH2 -0.98 -0.02 -0.14 -0.04 7.19 6.02 1xxfA1 PRO 28 HA -0.19 0.21 0.37 -0.51 4.44 4.33 1xxfA1 PRO 28 HB2 -0.07 -0.11 -0.09 -0.04 2.28 1.97 1xxfA1 PRO 28 HB3 -0.13 0.09 -0.26 -0.04 2.02 1.68 1xxfA1 PRO 28 HG2 -0.27 -0.07 0.03 -0.04 2.03 1.68 1xxfA1 PRO 28 HG3 -0.36 0.52 0.10 -0.04 2.03 2.25 1xxfA1 PRO 28 HD2 -1.88 -0.08 0.14 -0.04 3.68 1.82 1xxfA1 PRO 28 HD3 -1.08 0.87 -0.09 -0.04 3.65 3.31 1xxfA1 TRP 29 H -1.08 0.02 -0.33 -0.55 7.97 6.03 1xxfA1 TRP 29 HA 0.02 0.28 0.91 -0.75 4.62 5.08 1xxfA1 TRP 29 HB2 0.03 -0.18 0.25 -0.04 3.23 3.30 1xxfA1 TRP 29 HB3 -0.01 0.16 0.10 -0.04 3.23 3.43 1xxfA1 TRP 29 HD1 0.03 0.02 -0.15 -0.04 7.22 7.08 1xxfA1 TRP 29 HE1 0.04 -0.04 -0.04 -0.04 10.20 10.12 1xxfA1 TRP 29 HE3 -0.07 0.10 -0.27 -0.04 7.59 7.31 1xxfA1 TRP 29 HZ2 -0.57 -0.04 -0.04 -0.04 7.44 6.75 1xxfA1 TRP 29 HZ3 -0.12 0.03 -0.01 -0.04 7.13 6.99 1xxfA1 TRP 29 HH2 -1.28 -0.01 0.02 -0.04 7.19 5.88 1xxfA1 GLN 30 H -0.24 0.27 -0.18 -0.55 8.47 7.77 1xxfA1 GLN 30 HA 0.17 0.17 0.72 -0.75 4.36 4.67 1xxfA1 GLN 30 HB2 -0.11 -0.12 0.15 -0.04 2.15 2.04 1xxfA1 GLN 30 HB3 -0.06 0.19 0.23 -0.04 2.02 2.34 1xxfA1 GLN 30 HG2 -0.36 -0.08 -0.02 -0.04 2.40 1.90 1xxfA1 GLN 30 HG3 0.14 0.08 -0.34 -0.04 2.39 2.22 1xxfA1 GLN 30 HE21 0.11 -0.13 0.23 -0.04 6.97 7.14 1xxfA1 GLN 30 HE22 0.26 0.35 0.35 -0.04 7.69 8.60 1xxfA1 VAL 31 H 0.24 0.51 0.43 -0.55 8.24 8.87 1xxfA1 VAL 31 HA 0.31 0.25 1.01 -0.75 4.13 4.94 1xxfA1 VAL 31 HB 0.21 -0.00 -0.08 -0.04 2.12 2.20 1xxfA1 VAL 31 HG13 0.16 0.01 -0.35 -0.04 0.97 0.75 1xxfA1 VAL 31 HG23 0.19 0.02 -0.42 -0.04 0.95 0.70 1xxfA1 THR 32 H 0.25 0.47 0.25 -0.55 8.28 8.71 1xxfA1 THR 32 HA 0.45 0.22 1.05 -0.75 4.39 5.36 1xxfA1 THR 32 HB -0.64 0.01 -0.06 -0.04 4.32 3.59 1xxfA1 THR 32 HG23 -0.12 0.00 0.05 -0.04 1.22 1.11 1xxfA1 LEU 33 H 0.17 0.79 0.29 -0.55 8.37 9.08 1xxfA1 LEU 33 HA 0.15 0.19 0.88 -0.75 4.35 4.82 1xxfA1 LEU 33 HB2 0.09 -0.02 -0.11 -0.04 1.64 1.56 1xxfA1 LEU 33 HB3 -0.02 -0.09 0.12 -0.04 1.64 1.61 1xxfA1 LEU 33 HG 0.02 0.06 -0.23 -0.04 1.64 1.46 1xxfA1 LEU 33 HD13 0.11 0.02 -0.15 -0.04 0.93 0.87 1xxfA1 LEU 33 HD23 0.03 -0.02 -0.16 -0.04 0.89 0.70 1xxfA1 HIS 34 H 0.21 0.75 0.39 -0.55 8.41 9.22 1xxfA1 HIS 34 HA -0.04 0.22 1.07 -0.75 4.63 5.13 1xxfA1 HIS 34 HB2 0.12 0.02 0.02 -0.04 3.26 3.39 1xxfA1 HIS 34 HB3 0.01 -0.00 -0.06 -0.04 3.20 3.10 1xxfA1 HIS 34 HD2 0.07 -0.12 -0.84 -0.04 6.97 6.04 1xxfA1 HIS 34 HE1 -0.28 0.05 -0.12 -0.04 7.75 7.36 1xxfA1 THR 35 H -0.02 0.47 0.32 -0.55 8.28 8.50 1xxfA1 THR 35 HA 0.01 0.24 0.90 -0.75 4.39 4.79 1xxfA1 THR 35 HB -0.03 -0.04 -0.03 -0.04 4.32 4.19 1xxfA1 THR 35 HG23 -0.04 0.06 -0.00 -0.04 1.22 1.20 1xxfA1 THR 36 H -0.00 0.65 0.23 -0.55 8.28 8.61 1xxfA1 THR 36 HA -0.01 0.08 0.57 -0.75 4.39 4.28 1xxfA1 THR 36 HB -0.02 -0.03 -0.02 -0.04 4.32 4.22 1xxfA1 THR 36 HG23 -0.08 0.00 -0.19 -0.04 1.22 0.91 1xxfA1 SER 37 H 0.00 0.12 -0.07 -0.55 8.46 7.96 1xxfA1 SER 37 HA 0.00 0.26 0.88 -0.75 4.49 4.88 1xxfA1 SER 37 HB2 0.01 -0.02 -0.05 -0.04 3.95 3.85 1xxfA1 SER 37 HB3 0.01 -0.01 0.09 -0.04 3.93 3.97 1xxfA1 PRO 37 HA 0.00 0.04 0.42 -0.51 4.44 4.39 1xxfA1 PRO 37 HB2 0.00 0.03 -0.05 -0.04 2.28 2.23 1xxfA1 PRO 37 HB3 0.00 -0.00 0.08 -0.04 2.02 2.06 1xxfA1 PRO 37 HG2 0.00 0.02 0.08 -0.04 2.03 2.09 1xxfA1 PRO 37 HG3 0.01 0.02 0.06 -0.04 2.03 2.07 1xxfA1 PRO 37 HD2 -0.00 -0.05 0.17 -0.04 3.68 3.75 1xxfA1 PRO 37 HD3 0.01 0.20 0.53 -0.04 3.65 4.34 1xxfA1 THR 37 H -0.00 0.19 -0.10 -0.55 8.28 7.83 1xxfA1 THR 37 HA -0.00 0.19 0.94 -0.75 4.39 4.76 1xxfA1 THR 37 HB -0.01 -0.00 0.05 -0.04 4.32 4.32 1xxfA1 THR 37 HG23 -0.00 -0.01 -0.12 -0.04 1.22 1.05 1xxfA1 GLN 37 H -0.01 0.06 0.12 -0.55 8.47 8.09 1xxfA1 GLN 37 HA -0.00 0.57 0.68 -0.75 4.36 4.86 1xxfA1 GLN 37 HB2 0.01 -0.04 0.13 -0.04 2.15 2.20 1xxfA1 GLN 37 HB3 0.02 -0.04 -0.07 -0.04 2.02 1.90 1xxfA1 GLN 37 HG2 0.11 -0.01 -0.14 -0.04 2.40 2.31 1xxfA1 GLN 37 HG3 0.01 -0.01 -0.09 -0.04 2.39 2.26 1xxfA1 GLN 37 HE21 0.03 0.03 -0.12 -0.04 6.97 6.86 1xxfA1 GLN 37 HE22 -0.01 0.00 -0.07 -0.04 7.69 7.57 1xxfA1 ARG 37 H -0.09 0.30 0.32 -0.55 8.46 8.44 1xxfA1 ARG 37 HA -0.20 0.03 0.49 -0.75 4.34 3.90 1xxfA1 ARG 37 HB2 -0.08 -0.05 0.06 -0.04 1.90 1.79 1xxfA1 ARG 37 HB3 -0.06 0.10 -0.34 -0.04 1.80 1.46 1xxfA1 ARG 37 HG2 -0.07 0.07 -0.07 -0.04 1.67 1.57 1xxfA1 ARG 37 HG3 -0.10 0.09 -0.42 -0.04 1.67 1.20 1xxfA1 ARG 37 HD2 -0.03 -0.02 -0.07 -0.04 3.22 3.06 1xxfA1 ARG 37 HD3 -0.03 -0.03 -0.12 -0.04 3.22 3.00 1xxfA1 HIS 38 H -0.26 0.11 0.11 -0.55 8.41 7.82 1xxfA1 HIS 38 HA -0.60 0.07 0.44 -0.75 4.63 3.78 1xxfA1 HIS 38 HB2 -0.34 -0.01 0.06 -0.04 3.26 2.93 1xxfA1 HIS 38 HB3 -0.17 -0.03 0.13 -0.04 3.20 3.08 1xxfA1 HIS 38 HD2 0.03 -0.07 -0.18 -0.04 6.97 6.70 1xxfA1 HIS 38 HE1 0.35 -0.00 -0.20 -0.04 7.75 7.86 1xxfA1 LEU 39 H -0.35 0.83 0.54 -0.55 8.37 8.84 1xxfA1 LEU 39 HA -0.20 0.13 0.87 -0.75 4.35 4.40 1xxfA1 LEU 39 HB2 -0.12 -0.01 -0.01 -0.04 1.64 1.46 1xxfA1 LEU 39 HB3 -0.16 0.06 0.04 -0.04 1.64 1.54 1xxfA1 LEU 39 HG -0.22 -0.04 -0.51 -0.04 1.64 0.83 1xxfA1 LEU 39 HD13 -0.10 0.01 0.02 -0.04 0.93 0.82 1xxfA1 LEU 39 HD23 -0.22 0.03 -0.14 -0.04 0.89 0.52 1xxfA1 CYS 40 H -0.32 0.34 0.31 -0.55 8.50 8.28 1xxfA1 CYS 40 HA -0.15 0.12 0.70 -0.75 4.58 4.49 1xxfA1 CYS 40 HB2 -0.23 -0.05 -0.07 -0.04 2.97 2.59 1xxfA1 CYS 40 HB3 -0.11 0.17 -0.00 -0.04 2.97 2.99 1xxfA1 GLY 41 H 0.08 0.93 0.28 -0.55 8.43 9.18 1xxfA1 GLY 41 HA2 0.37 0.19 0.91 -0.51 4.01 4.96 1xxfA1 GLY 41 HA3 0.23 0.01 0.33 -0.51 4.01 4.07 1xxfA1 GLY 42 H 0.22 0.35 0.31 -0.55 8.43 8.76 1xxfA1 GLY 42 HA2 0.13 0.32 0.60 -0.51 4.01 4.56 1xxfA1 GLY 42 HA3 0.15 -0.04 0.22 -0.51 4.01 3.83 1xxfA1 SER 43 H 0.15 0.43 0.30 -0.55 8.46 8.79 1xxfA1 SER 43 HA 0.25 0.51 1.15 -0.75 4.49 5.64 1xxfA1 SER 43 HB2 0.12 -0.06 0.02 -0.04 3.95 3.99 1xxfA1 SER 43 HB3 0.21 -0.03 0.06 -0.04 3.93 4.13 1xxfA1 ILE 44 H 0.27 0.41 0.38 -0.55 8.25 8.76 1xxfA1 ILE 44 HA 0.13 0.20 0.84 -0.75 4.18 4.60 1xxfA1 ILE 44 HB 0.18 0.09 0.16 -0.04 1.89 2.28 1xxfA1 ILE 44 HG12 0.06 -0.01 -0.09 -0.04 1.49 1.40 1xxfA1 ILE 44 HG13 0.14 0.07 -0.07 -0.04 1.21 1.31 1xxfA1 ILE 44 HG23 0.12 -0.01 -0.20 -0.04 0.93 0.80 1xxfA1 ILE 44 HD13 0.12 0.04 -0.10 -0.04 0.88 0.89 1xxfA1 ILE 45 H 0.16 0.47 0.40 -0.55 8.25 8.73 1xxfA1 ILE 45 HA 0.04 0.25 0.99 -0.75 4.18 4.71 1xxfA1 ILE 45 HB 0.04 -0.01 0.12 -0.04 1.89 2.00 1xxfA1 ILE 45 HG12 0.17 0.07 -0.15 -0.04 1.49 1.54 1xxfA1 ILE 45 HG13 0.12 -0.01 -0.31 -0.04 1.21 0.97 1xxfA1 ILE 45 HG23 0.05 0.02 -0.21 -0.04 0.93 0.75 1xxfA1 ILE 45 HD13 0.08 -0.01 -0.14 -0.04 0.88 0.76 1xxfA1 GLY 46 H 0.20 0.33 0.35 -0.55 8.43 8.76 1xxfA1 GLY 46 HA2 0.23 0.20 0.67 -0.51 4.01 4.60 1xxfA1 GLY 46 HA3 0.36 0.05 0.35 -0.51 4.01 4.27 1xxfA1 ASN 47 H 0.24 0.23 0.17 -0.55 8.53 8.63 1xxfA1 ASN 47 HA 0.11 0.14 0.44 -0.75 4.76 4.69 1xxfA1 ASN 47 HB2 -0.18 0.03 0.23 -0.04 2.88 2.92 1xxfA1 ASN 47 HB3 -0.09 0.03 0.19 -0.04 2.79 2.87 1xxfA1 ASN 47 HD21 0.02 0.03 -0.01 -0.04 7.03 7.03 1xxfA1 ASN 47 HD22 -0.06 0.01 0.04 -0.04 7.74 7.69 1xxfA1 GLN 48 H 0.16 -0.12 -0.67 -0.55 8.47 7.29 1xxfA1 GLN 48 HA -0.25 0.22 0.63 -0.75 4.36 4.20 1xxfA1 GLN 48 HB2 -0.19 0.03 -0.30 -0.04 2.15 1.66 1xxfA1 GLN 48 HB3 -0.34 -0.04 -0.11 -0.04 2.02 1.50 1xxfA1 GLN 48 HG2 -0.85 -0.21 0.25 -0.04 2.40 1.55 1xxfA1 GLN 48 HG3 -0.34 0.19 -0.04 -0.04 2.39 2.17 1xxfA1 GLN 48 HE21 -0.20 -0.07 -0.05 -0.04 6.97 6.61 1xxfA1 GLN 48 HE22 -0.31 0.43 0.00 -0.04 7.69 7.77 1xxfA1 TRP 51 H 0.17 0.26 0.00 -0.55 7.97 7.85 1xxfA1 TRP 51 HA -0.01 0.44 1.21 -0.75 4.62 5.50 1xxfA1 TRP 51 HB2 0.01 -0.12 -0.01 -0.04 3.23 3.07 1xxfA1 TRP 51 HB3 0.00 0.04 -0.09 -0.04 3.23 3.14 1xxfA1 TRP 51 HD1 0.00 -0.25 -0.11 -0.04 7.22 6.82 1xxfA1 TRP 51 HE1 -0.02 0.05 -0.09 -0.04 10.20 10.10 1xxfA1 TRP 51 HE3 -0.03 -0.07 -0.21 -0.04 7.59 7.24 1xxfA1 TRP 51 HZ2 -0.05 0.05 -0.07 -0.04 7.44 7.34 1xxfA1 TRP 51 HZ3 -0.08 -0.06 -0.16 -0.04 7.13 6.79 1xxfA1 TRP 51 HH2 -0.07 0.05 0.00 -0.04 7.19 7.14 1xxfA1 ILE 52 H 0.23 0.44 0.30 -0.55 8.25 8.67 1xxfA1 ILE 52 HA 0.16 0.37 1.15 -0.75 4.18 5.11 1xxfA1 ILE 52 HB 0.12 -0.06 0.11 -0.04 1.89 2.02 1xxfA1 ILE 52 HG12 0.00 -0.02 -0.35 -0.04 1.49 1.09 1xxfA1 ILE 52 HG13 0.05 -0.02 -0.21 -0.04 1.21 0.99 1xxfA1 ILE 52 HG23 0.14 0.02 -0.26 -0.04 0.93 0.79 1xxfA1 ILE 52 HD13 0.05 0.06 -0.22 -0.04 0.88 0.73 1xxfA1 LEU 53 H 0.15 0.45 0.27 -0.55 8.37 8.69 1xxfA1 LEU 53 HA 0.18 0.22 0.95 -0.75 4.35 4.94 1xxfA1 LEU 53 HB2 0.13 -0.05 0.03 -0.04 1.64 1.71 1xxfA1 LEU 53 HB3 0.11 -0.01 0.14 -0.04 1.64 1.84 1xxfA1 LEU 53 HG 0.11 0.07 -0.10 -0.04 1.64 1.68 1xxfA1 LEU 53 HD13 0.21 0.02 -0.06 -0.04 0.93 1.06 1xxfA1 LEU 53 HD23 0.10 -0.02 -0.09 -0.04 0.89 0.84 1xxfA1 THR 54 H 0.16 0.71 0.36 -0.55 8.28 8.96 1xxfA1 THR 54 HA 0.09 0.30 0.84 -0.75 4.39 4.87 1xxfA1 THR 54 HB 0.14 -0.04 -0.16 -0.04 4.32 4.22 1xxfA1 THR 54 HG23 0.28 0.02 -0.25 -0.04 1.22 1.24 1xxfA1 ALA 55 H -0.04 0.22 0.20 -0.55 8.40 8.23 1xxfA1 ALA 55 HA -0.06 0.18 0.70 -0.75 4.34 4.41 1xxfA1 ALA 55 HB3 -0.22 0.01 0.08 -0.04 1.41 1.24 1xxfA1 ALA 56 H -0.18 0.10 -0.22 -0.55 8.40 7.55 1xxfA1 ALA 56 HA 0.08 0.18 0.27 -0.75 4.34 4.11 1xxfA1 ALA 56 HB3 -0.76 0.05 0.02 -0.04 1.41 0.67 1xxfA1 HIS 57 H -0.17 0.06 -0.07 -0.55 8.41 7.68 1xxfA1 HIS 57 HA 0.19 0.12 0.25 -0.75 4.63 4.43 1xxfA1 HIS 57 HB2 0.09 0.08 0.09 -0.04 3.26 3.48 1xxfA1 HIS 57 HB3 0.19 -0.13 0.11 -0.04 3.20 3.32 1xxfA1 HIS 57 HD2 -0.03 0.07 -0.38 -0.04 6.97 6.58 1xxfA1 HIS 57 HE1 0.01 0.10 0.16 -0.04 7.75 7.98 1xxfA1 CYS 58 H -0.55 0.09 -0.95 -0.55 8.50 6.55 1xxfA1 CYS 58 HA -0.23 0.03 0.26 -0.75 4.58 3.90 1xxfA1 CYS 58 HB2 -0.92 0.25 -0.04 -0.04 2.97 2.22 1xxfA1 CYS 58 HB3 -0.70 -0.00 -0.12 -0.04 2.97 2.11 1xxfA1 PHE 59 H -0.04 0.56 -0.34 -0.55 8.34 7.97 1xxfA1 PHE 59 HA 0.03 0.18 0.54 -0.75 4.62 4.61 1xxfA1 PHE 59 HB2 0.02 0.05 0.03 -0.04 3.15 3.21 1xxfA1 PHE 59 HB3 0.02 -0.02 0.09 -0.04 3.06 3.11 1xxfA1 PHE 59 HD2 -0.03 0.08 -0.06 -0.04 7.28 7.23 1xxfA1 PHE 59 HE2 -0.01 -0.02 -0.24 -0.04 7.38 7.07 1xxfA1 PHE 59 HZ 0.02 -0.02 -0.23 -0.04 7.32 7.05 1xxfA1 TYR 59 H 0.20 0.42 -0.54 -0.55 8.29 7.83 1xxfA1 TYR 59 HA 0.11 -0.01 0.44 -0.75 4.56 4.35 1xxfA1 TYR 59 HB2 0.12 0.03 0.13 -0.04 3.06 3.30 1xxfA1 TYR 59 HB3 0.06 0.03 0.12 -0.04 2.98 3.16 1xxfA1 TYR 59 HD2 0.06 0.01 -0.10 -0.04 7.15 7.08 1xxfA1 TYR 59 HE2 0.03 -0.00 -0.03 -0.04 6.85 6.81 1xxfA1 GLY 59 H -0.31 0.13 0.18 -0.55 8.43 7.89 1xxfA1 GLY 59 HA2 -0.17 -0.03 0.28 -0.51 4.01 3.58 1xxfA1 GLY 59 HA3 -0.03 0.14 0.57 -0.51 4.01 4.18 1xxfA1 VAL 59 H 0.04 0.48 -0.24 -0.55 8.24 7.98 1xxfA1 VAL 59 HA 0.05 0.11 0.82 -0.75 4.13 4.36 1xxfA1 VAL 59 HB 0.21 0.11 0.07 -0.04 2.12 2.48 1xxfA1 VAL 59 HG13 0.13 -0.01 -0.30 -0.04 0.97 0.74 1xxfA1 VAL 59 HG23 0.13 0.02 -0.21 -0.04 0.95 0.86 1xxfA1 GLU 60 H 0.02 0.21 0.09 -0.55 8.60 8.37 1xxfA1 GLU 60 HA 0.00 0.12 0.52 -0.75 4.29 4.18 1xxfA1 GLU 60 HB2 0.00 -0.00 0.02 -0.04 2.09 2.07 1xxfA1 GLU 60 HB3 -0.00 0.02 0.03 -0.04 1.99 2.00 1xxfA1 GLU 60 HG2 0.01 -0.03 -0.00 -0.04 2.34 2.28 1xxfA1 GLU 60 HG3 0.01 0.00 -0.01 -0.04 2.34 2.29 1xxfA1 SER 61 H 0.02 0.16 0.02 -0.55 8.46 8.12 1xxfA1 SER 61 HA 0.01 0.25 0.67 -0.75 4.49 4.66 1xxfA1 SER 61 HB2 0.01 0.13 -0.13 -0.04 3.95 3.92 1xxfA1 SER 61 HB3 0.01 -0.03 0.00 -0.04 3.93 3.87 1xxfA1 PRO 62 HA 0.05 0.08 0.41 -0.51 4.44 4.46 1xxfA1 PRO 62 HB2 0.00 0.20 -0.10 -0.04 2.28 2.35 1xxfA1 PRO 62 HB3 -0.02 -0.04 -0.09 -0.04 2.02 1.84 1xxfA1 PRO 62 HG2 0.00 0.08 0.01 -0.04 2.03 2.07 1xxfA1 PRO 62 HG3 -0.02 0.12 -0.05 -0.04 2.03 2.04 1xxfA1 PRO 62 HD2 0.00 0.12 0.23 -0.04 3.68 3.99 1xxfA1 PRO 62 HD3 -0.01 0.16 0.10 -0.04 3.65 3.85 1xxfA1 LYS 63 H 0.02 0.05 -0.46 -0.55 8.42 7.47 1xxfA1 LYS 63 HA 0.03 0.11 0.35 -0.75 4.32 4.05 1xxfA1 LYS 63 HB2 0.01 -0.03 -0.02 -0.04 1.87 1.79 1xxfA1 LYS 63 HB3 0.02 0.03 0.08 -0.04 1.79 1.87 1xxfA1 LYS 63 HG2 0.01 0.04 0.04 -0.04 1.46 1.52 1xxfA1 LYS 63 HG3 0.01 -0.03 0.04 -0.04 1.46 1.44 1xxfA1 LYS 63 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 1xxfA1 LYS 63 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1xxfA1 LYS 63 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 1xxfA1 LYS 63 HE3 0.00 0.01 0.02 -0.04 2.99 2.99 1xxfA1 ILE 64 H 0.03 0.23 -0.66 -0.55 8.25 7.29 1xxfA1 ILE 64 HA 0.00 0.23 0.84 -0.75 4.18 4.49 1xxfA1 ILE 64 HB 0.01 -0.15 0.16 -0.04 1.89 1.87 1xxfA1 ILE 64 HG12 0.04 0.26 0.04 -0.04 1.49 1.78 1xxfA1 ILE 64 HG13 0.03 -0.00 -0.28 -0.04 1.21 0.92 1xxfA1 ILE 64 HG23 0.01 0.01 -0.09 -0.04 0.93 0.82 1xxfA1 ILE 64 HD13 0.03 -0.01 0.05 -0.04 0.88 0.90 1xxfA1 LEU 65 H 0.03 0.55 -0.10 -0.55 8.37 8.31 1xxfA1 LEU 65 HA 0.03 0.31 0.91 -0.75 4.35 4.85 1xxfA1 LEU 65 HB2 0.07 0.09 0.14 -0.04 1.64 1.90 1xxfA1 LEU 65 HB3 0.10 -0.03 -0.01 -0.04 1.64 1.65 1xxfA1 LEU 65 HG 0.10 -0.09 -0.06 -0.04 1.64 1.55 1xxfA1 LEU 65 HD13 0.28 -0.01 -0.11 -0.04 0.93 1.05 1xxfA1 LEU 65 HD23 0.10 0.02 -0.12 -0.04 0.89 0.85 1xxfA1 ARG 66 H 0.01 0.50 0.23 -0.55 8.46 8.66 1xxfA1 ARG 66 HA -0.11 0.20 0.71 -0.75 4.34 4.39 1xxfA1 ARG 66 HB2 -0.19 -0.05 -0.14 -0.04 1.90 1.49 1xxfA1 ARG 66 HB3 -0.71 -0.01 -0.17 -0.04 1.80 0.87 1xxfA1 ARG 66 HG2 -2.03 -0.03 -0.14 -0.04 1.67 -0.57 1xxfA1 ARG 66 HG3 -0.40 0.27 -0.46 -0.04 1.67 1.04 1xxfA1 ARG 66 HD2 -0.53 0.02 -0.20 -0.04 3.22 2.47 1xxfA1 ARG 66 HD3 -0.31 -0.04 -0.30 -0.04 3.22 2.52 1xxfA1 VAL 67 H 0.03 0.62 0.19 -0.55 8.24 8.53 1xxfA1 VAL 67 HA 0.07 0.22 0.98 -0.75 4.13 4.65 1xxfA1 VAL 67 HB 0.16 0.00 0.08 -0.04 2.12 2.33 1xxfA1 VAL 67 HG13 0.12 -0.02 -0.35 -0.04 0.97 0.69 1xxfA1 VAL 67 HG23 0.09 -0.00 -0.21 -0.04 0.95 0.78 1xxfA1 TYR 68 H 0.19 0.57 0.28 -0.55 8.29 8.79 1xxfA1 TYR 68 HA 0.14 0.17 1.02 -0.75 4.56 5.13 1xxfA1 TYR 68 HB2 -0.15 -0.01 0.13 -0.04 3.06 2.99 1xxfA1 TYR 68 HB3 -0.04 0.05 -0.05 -0.04 2.98 2.90 1xxfA1 TYR 68 HD2 -0.29 0.12 -0.10 -0.04 7.15 6.84 1xxfA1 TYR 68 HE2 -0.19 0.04 -0.30 -0.04 6.85 6.36 1xxfA1 SER 69 H 0.30 0.21 0.14 -0.55 8.46 8.56 1xxfA1 SER 69 HA 0.22 0.23 0.87 -0.75 4.49 5.06 1xxfA1 SER 69 HB2 0.19 0.04 0.03 -0.04 3.95 4.18 1xxfA1 SER 69 HB3 0.23 -0.01 -0.12 -0.04 3.93 3.99 1xxfA1 GLY 70 H 0.13 0.31 0.16 -0.55 8.43 8.49 1xxfA1 GLY 70 HA2 0.07 0.24 0.34 -0.51 4.01 4.16 1xxfA1 GLY 70 HA3 0.09 -0.03 0.35 -0.51 4.01 3.91 1xxfA1 ILE 71 H 0.18 0.20 -0.27 -0.55 8.25 7.81 1xxfA1 ILE 71 HA 0.09 0.13 0.88 -0.75 4.18 4.52 1xxfA1 ILE 71 HB 0.14 0.03 -0.13 -0.04 1.89 1.89 1xxfA1 ILE 71 HG12 0.15 0.06 -0.59 -0.04 1.49 1.07 1xxfA1 ILE 71 HG13 -0.00 -0.02 -0.21 -0.04 1.21 0.94 1xxfA1 ILE 71 HG23 -0.08 -0.02 -0.37 -0.04 0.93 0.42 1xxfA1 ILE 71 HD13 0.04 0.04 -0.22 -0.04 0.88 0.70 1xxfA1 LEU 72 H 0.10 0.09 0.14 -0.55 8.37 8.15 1xxfA1 LEU 72 HA 0.24 0.21 0.79 -0.75 4.35 4.84 1xxfA1 LEU 72 HB2 0.06 -0.02 -0.05 -0.04 1.64 1.59 1xxfA1 LEU 72 HB3 0.08 -0.01 0.08 -0.04 1.64 1.75 1xxfA1 LEU 72 HG 0.11 -0.02 -0.24 -0.04 1.64 1.45 1xxfA1 LEU 72 HD13 0.06 0.03 -0.21 -0.04 0.93 0.76 1xxfA1 LEU 72 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 1xxfA1 ASN 73 H 0.09 0.06 0.15 -0.55 8.53 8.28 1xxfA1 ASN 73 HA 0.20 0.69 1.04 -0.75 4.76 5.94 1xxfA1 ASN 73 HB2 0.03 -0.06 0.10 -0.04 2.88 2.90 1xxfA1 ASN 73 HB3 0.04 -0.07 0.00 -0.04 2.79 2.72 1xxfA1 ASN 73 HD21 0.04 0.05 -0.08 -0.04 7.03 7.00 1xxfA1 ASN 73 HD22 0.03 0.00 -0.04 -0.04 7.74 7.69 1xxfA1 GLN 74 H -0.10 0.61 0.29 -0.55 8.47 8.73 1xxfA1 GLN 74 HA -0.34 0.08 0.38 -0.75 4.36 3.73 1xxfA1 GLN 74 HB2 -0.16 -0.03 0.11 -0.04 2.15 2.03 1xxfA1 GLN 74 HB3 -0.20 0.01 0.02 -0.04 2.02 1.80 1xxfA1 GLN 74 HG2 -0.97 0.10 0.05 -0.04 2.40 1.53 1xxfA1 GLN 74 HG3 -0.41 0.10 -0.01 -0.04 2.39 2.02 1xxfA1 GLN 74 HE21 -1.20 -0.03 -0.09 -0.04 6.97 5.61 1xxfA1 GLN 74 HE22 -3.50 0.04 -0.11 -0.04 7.69 4.07 1xxfA1 ALA 75 H -0.05 0.02 -0.25 -0.55 8.40 7.57 1xxfA1 ALA 75 HA -0.06 0.16 0.40 -0.75 4.34 4.09 1xxfA1 ALA 75 HB3 -0.02 -0.01 0.01 -0.04 1.41 1.36 1xxfA1 GLU 76 H -0.05 0.16 -0.36 -0.55 8.60 7.81 1xxfA1 GLU 76 HA -0.03 -0.00 0.27 -0.75 4.29 3.77 1xxfA1 GLU 76 HB2 -0.05 0.14 0.03 -0.04 2.09 2.17 1xxfA1 GLU 76 HB3 -0.02 -0.01 0.09 -0.04 1.99 2.01 1xxfA1 GLU 76 HG2 -0.00 0.01 0.05 -0.04 2.34 2.36 1xxfA1 GLU 76 HG3 -0.00 -0.06 0.13 -0.04 2.34 2.37 1xxfA1 ILE 77 H -0.14 0.30 -0.79 -0.55 8.25 7.07 1xxfA1 ILE 77 HA -0.20 -0.00 0.55 -0.75 4.18 3.78 1xxfA1 ILE 77 HB -0.25 0.15 0.12 -0.04 1.89 1.87 1xxfA1 ILE 77 HG12 -0.56 -0.01 -0.11 -0.04 1.49 0.78 1xxfA1 ILE 77 HG13 -0.31 -0.03 -0.05 -0.04 1.21 0.78 1xxfA1 ILE 77 HG23 -0.74 -0.01 -0.19 -0.04 0.93 -0.05 1xxfA1 ILE 77 HD13 -0.82 -0.01 -0.08 -0.04 0.88 -0.07 1xxfA1 LYS 78 H -0.05 0.09 0.26 -0.55 8.42 8.16 1xxfA1 LYS 78 HA -0.03 0.27 0.86 -0.75 4.32 4.66 1xxfA1 LYS 78 HB2 -0.01 -0.11 0.09 -0.04 1.87 1.80 1xxfA1 LYS 78 HB3 -0.01 -0.12 0.18 -0.04 1.79 1.81 1xxfA1 LYS 78 HG2 -0.03 0.11 -0.10 -0.04 1.46 1.41 1xxfA1 LYS 78 HG3 -0.03 0.17 -0.31 -0.04 1.46 1.24 1xxfA1 LYS 78 HD2 -0.01 -0.05 -0.00 -0.04 1.69 1.59 1xxfA1 LYS 78 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.60 1xxfA1 LYS 78 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.91 1xxfA1 LYS 78 HE3 -0.01 -0.05 -0.02 -0.04 2.99 2.87 1xxfA1 GLU 79 H 0.00 0.17 0.15 -0.55 8.60 8.37 1xxfA1 GLU 79 HA 0.04 0.14 0.38 -0.75 4.29 4.10 1xxfA1 GLU 79 HB2 0.01 0.02 0.13 -0.04 2.09 2.21 1xxfA1 GLU 79 HB3 0.01 -0.05 0.10 -0.04 1.99 2.02 1xxfA1 GLU 79 HG2 0.04 0.05 0.00 -0.04 2.34 2.39 1xxfA1 GLU 79 HG3 0.03 0.02 0.06 -0.04 2.34 2.40 1xxfA1 ASP 80 H 0.02 -0.09 -0.40 -0.55 8.40 7.38 1xxfA1 ASP 80 HA 0.03 0.18 0.63 -0.75 4.63 4.72 1xxfA1 ASP 80 HB2 0.01 0.01 -0.12 -0.04 2.71 2.58 1xxfA1 ASP 80 HB3 0.01 0.02 0.03 -0.04 2.70 2.72 1xxfA1 THR 81 H 0.04 -0.03 -0.18 -0.55 8.28 7.57 1xxfA1 THR 81 HA 0.05 -0.05 0.39 -0.75 4.39 4.02 1xxfA1 THR 81 HB 0.08 0.17 0.13 -0.04 4.32 4.66 1xxfA1 THR 81 HG23 0.14 0.03 -0.12 -0.04 1.22 1.24 1xxfA1 SER 81 H 0.03 0.03 0.18 -0.55 8.46 8.15 1xxfA1 SER 81 HA -0.11 0.11 0.56 -0.75 4.49 4.30 1xxfA1 SER 81 HB2 -0.11 0.01 0.12 -0.04 3.95 3.93 1xxfA1 SER 81 HB3 -0.08 -0.05 0.15 -0.04 3.93 3.91 1xxfA1 PHE 82 H -0.58 0.20 0.21 -0.55 8.34 7.62 1xxfA1 PHE 82 HA -0.44 0.18 0.85 -0.75 4.62 4.46 1xxfA1 PHE 82 HB2 -0.95 -0.03 -0.12 -0.04 3.15 2.01 1xxfA1 PHE 82 HB3 -0.91 0.07 -0.36 -0.04 3.06 1.82 1xxfA1 PHE 82 HD2 -0.12 0.11 -0.41 -0.04 7.28 6.82 1xxfA1 PHE 82 HE2 -0.05 0.00 -0.12 -0.04 7.38 7.18 1xxfA1 PHE 82 HZ -0.04 -0.01 -0.07 -0.04 7.32 7.16 1xxfA1 PHE 83 H 0.10 0.66 0.28 -0.55 8.34 8.83 1xxfA1 PHE 83 HA -0.10 0.09 0.87 -0.75 4.62 4.72 1xxfA1 PHE 83 HB2 -0.01 -0.00 0.16 -0.04 3.15 3.25 1xxfA1 PHE 83 HB3 -0.03 0.02 0.02 -0.04 3.06 3.03 1xxfA1 PHE 83 HD2 -0.04 0.04 -0.02 -0.04 7.28 7.22 1xxfA1 PHE 83 HE2 -0.00 0.12 -0.15 -0.04 7.38 7.32 1xxfA1 PHE 83 HZ 0.01 -0.10 -0.04 -0.04 7.32 7.15 1xxfA1 GLY 84 H 0.05 0.09 0.20 -0.55 8.43 8.23 1xxfA1 GLY 84 HA2 0.23 0.24 0.54 -0.51 4.01 4.51 1xxfA1 GLY 84 HA3 0.10 0.05 0.32 -0.51 4.01 3.97 1xxfA1 VAL 85 H 0.06 0.33 0.11 -0.55 8.24 8.20 1xxfA1 VAL 85 HA -0.01 0.15 0.89 -0.75 4.13 4.41 1xxfA1 VAL 85 HB 0.03 0.11 0.11 -0.04 2.12 2.34 1xxfA1 VAL 85 HG13 -0.01 -0.02 -0.31 -0.04 0.97 0.59 1xxfA1 VAL 85 HG23 0.07 0.01 -0.22 -0.04 0.95 0.76 1xxfA1 GLN 86 H -0.08 0.62 0.25 -0.55 8.47 8.71 1xxfA1 GLN 86 HA -0.04 0.04 0.48 -0.75 4.36 4.09 1xxfA1 GLN 86 HB2 -0.09 -0.04 -0.17 -0.04 2.15 1.80 1xxfA1 GLN 86 HB3 -0.15 0.09 -0.05 -0.04 2.02 1.86 1xxfA1 GLN 86 HG2 -0.07 -0.02 -0.21 -0.04 2.40 2.05 1xxfA1 GLN 86 HG3 -0.05 -0.04 0.01 -0.04 2.39 2.27 1xxfA1 GLN 86 HE21 -0.06 -0.00 -0.03 -0.04 6.97 6.84 1xxfA1 GLN 86 HE22 -0.04 -0.03 -0.04 -0.04 7.69 7.53 1xxfA1 GLU 87 H -0.09 0.35 0.16 -0.55 8.60 8.48 1xxfA1 GLU 87 HA -0.04 0.14 0.68 -0.75 4.29 4.32 1xxfA1 GLU 87 HB2 -0.03 0.10 -0.30 -0.04 2.09 1.81 1xxfA1 GLU 87 HB3 -0.04 -0.06 -0.03 -0.04 1.99 1.82 1xxfA1 GLU 87 HG2 -0.00 -0.03 -0.29 -0.04 2.34 1.98 1xxfA1 GLU 87 HG3 -0.01 0.03 0.03 -0.04 2.34 2.35 1xxfA1 ILE 88 H -0.07 0.23 0.09 -0.55 8.25 7.95 1xxfA1 ILE 88 HA -0.18 0.24 1.00 -0.75 4.18 4.49 1xxfA1 ILE 88 HB -0.20 0.01 0.17 -0.04 1.89 1.83 1xxfA1 ILE 88 HG12 -0.18 0.05 -0.20 -0.04 1.49 1.11 1xxfA1 ILE 88 HG13 -0.10 -0.08 -0.16 -0.04 1.21 0.83 1xxfA1 ILE 88 HG23 -0.93 0.00 -0.18 -0.04 0.93 -0.22 1xxfA1 ILE 88 HD13 -0.08 0.01 -0.16 -0.04 0.88 0.60 1xxfA1 ILE 89 H -0.00 0.78 0.23 -0.55 8.25 8.70 1xxfA1 ILE 89 HA 0.04 0.14 0.78 -0.75 4.18 4.39 1xxfA1 ILE 89 HB 0.11 -0.13 0.22 -0.04 1.89 2.04 1xxfA1 ILE 89 HG12 0.06 0.04 -0.11 -0.04 1.49 1.43 1xxfA1 ILE 89 HG13 0.10 -0.02 -0.16 -0.04 1.21 1.09 1xxfA1 ILE 89 HG23 0.05 0.00 -0.15 -0.04 0.93 0.79 1xxfA1 ILE 89 HD13 0.21 -0.00 -0.07 -0.04 0.88 0.97 1xxfA1 ILE 90 H 0.08 0.29 0.17 -0.55 8.25 8.24 1xxfA1 ILE 90 HA 0.13 0.11 0.96 -0.75 4.18 4.62 1xxfA1 ILE 90 HB 0.08 0.03 0.11 -0.04 1.89 2.07 1xxfA1 ILE 90 HG12 -0.05 -0.04 -0.13 -0.04 1.49 1.23 1xxfA1 ILE 90 HG13 -0.13 0.00 -0.25 -0.04 1.21 0.79 1xxfA1 ILE 90 HG23 0.10 0.05 -0.12 -0.04 0.93 0.92 1xxfA1 ILE 90 HD13 0.05 0.01 -0.07 -0.04 0.88 0.83 1xxfA1 HIS 91 H 0.13 0.40 0.30 -0.55 8.41 8.69 1xxfA1 HIS 91 HA 0.13 -0.01 0.39 -0.75 4.63 4.39 1xxfA1 HIS 91 HB2 -0.59 0.12 0.20 -0.04 3.26 2.95 1xxfA1 HIS 91 HB3 -0.09 0.04 0.23 -0.04 3.20 3.33 1xxfA1 HIS 91 HD2 -2.64 0.04 0.01 -0.04 6.97 4.34 1xxfA1 HIS 91 HE1 -0.11 0.06 -0.00 -0.04 7.75 7.65 1xxfA1 ASP 92 H -0.26 0.10 0.22 -0.55 8.40 7.92 1xxfA1 ASP 92 HA 0.03 0.21 0.45 -0.75 4.63 4.57 1xxfA1 ASP 92 HB2 -0.11 -0.06 0.13 -0.04 2.71 2.63 1xxfA1 ASP 92 HB3 -0.03 0.03 0.14 -0.04 2.70 2.79 1xxfA1 GLN 93 H -0.02 -0.04 -0.39 -0.55 8.47 7.48 1xxfA1 GLN 93 HA -0.14 0.20 0.65 -0.75 4.36 4.31 1xxfA1 GLN 93 HB2 -0.18 -0.03 0.01 -0.04 2.15 1.90 1xxfA1 GLN 93 HB3 -0.35 -0.04 -0.05 -0.04 2.02 1.53 1xxfA1 GLN 93 HG2 -2.31 -0.05 -0.04 -0.04 2.40 -0.05 1xxfA1 GLN 93 HG3 -0.59 0.04 0.11 -0.04 2.39 1.91 1xxfA1 GLN 93 HE21 -0.09 -0.00 -0.01 -0.04 6.97 6.82 1xxfA1 GLN 93 HE22 -0.16 0.06 0.02 -0.04 7.69 7.57 1xxfA1 TYR 94 H 0.24 0.32 -0.27 -0.55 8.29 8.04 1xxfA1 TYR 94 HA 0.17 -0.04 0.39 -0.75 4.56 4.33 1xxfA1 TYR 94 HB2 0.12 0.19 0.21 -0.04 3.06 3.54 1xxfA1 TYR 94 HB3 0.10 0.24 0.11 -0.04 2.98 3.38 1xxfA1 TYR 94 HD2 0.10 0.14 -0.29 -0.04 7.15 7.06 1xxfA1 TYR 94 HE2 0.12 -0.05 -0.22 -0.04 6.85 6.67 1xxfA1 LYS 95 H -0.45 -0.04 0.13 -0.55 8.42 7.50 1xxfA1 LYS 95 HA -0.38 0.22 0.82 -0.75 4.32 4.22 1xxfA1 LYS 95 HB2 -0.12 0.04 0.00 -0.04 1.87 1.75 1xxfA1 LYS 95 HB3 -0.15 -0.03 -0.04 -0.04 1.79 1.52 1xxfA1 LYS 95 HG2 -0.10 -0.02 0.04 -0.04 1.46 1.34 1xxfA1 LYS 95 HG3 -0.09 0.13 -0.13 -0.04 1.46 1.32 1xxfA1 LYS 95 HD2 -0.05 0.02 -0.05 -0.04 1.69 1.57 1xxfA1 LYS 95 HD3 -0.06 -0.04 -0.03 -0.04 1.68 1.51 1xxfA1 LYS 95 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.88 1xxfA1 LYS 95 HE3 -0.03 0.03 -0.02 -0.04 2.99 2.93 1xxfA1 MET 96 H -0.29 0.14 0.13 -0.55 8.47 7.91 1xxfA1 MET 96 HA -0.13 0.10 0.61 -0.75 4.52 4.35 1xxfA1 MET 96 HB2 -0.13 -0.04 0.03 -0.04 2.15 1.96 1xxfA1 MET 96 HB3 -0.13 0.22 -0.10 -0.04 2.03 1.98 1xxfA1 MET 96 HG2 -0.12 -0.02 -0.03 -0.04 2.63 2.42 1xxfA1 MET 96 HG3 -0.13 -0.16 0.02 -0.04 2.56 2.26 1xxfA1 MET 96 HE3 -0.11 0.00 -0.02 -0.04 2.10 1.93 1xxfA1 ALA 97 H 0.18 0.20 0.10 -0.55 8.40 8.34 1xxfA1 ALA 97 HA 0.19 0.04 0.31 -0.75 4.34 4.12 1xxfA1 ALA 97 HB3 0.05 0.00 0.04 -0.04 1.41 1.46 1xxfA1 GLU 98 H -0.43 0.07 -0.20 -0.55 8.60 7.50 1xxfA1 GLU 98 HA -1.79 0.02 0.26 -0.75 4.29 2.03 1xxfA1 GLU 98 HB2 -0.35 -0.04 -0.03 -0.04 2.09 1.62 1xxfA1 GLU 98 HB3 -0.51 0.07 -0.03 -0.04 1.99 1.48 1xxfA1 GLU 98 HG2 -0.34 0.05 -0.00 -0.04 2.34 2.01 1xxfA1 GLU 98 HG3 -0.84 0.02 0.02 -0.04 2.34 1.50 1xxfA1 SER 99 H -0.18 0.49 -0.45 -0.55 8.46 7.77 1xxfA1 SER 99 HA -0.08 0.08 0.64 -0.75 4.49 4.38 1xxfA1 SER 99 HB2 -0.07 0.03 0.19 -0.04 3.95 4.06 1xxfA1 SER 99 HB3 0.04 -0.06 0.01 -0.04 3.93 3.88 1xxfA1 GLY 100 H 0.03 0.30 0.12 -0.55 8.43 8.34 1xxfA1 GLY 100 HA2 0.03 0.07 0.25 -0.51 4.01 3.86 1xxfA1 GLY 100 HA3 -0.20 0.09 0.63 -0.51 4.01 4.02 1xxfA1 TYR 101 H -0.36 0.21 0.07 -0.55 8.29 7.66 1xxfA1 TYR 101 HA -0.14 0.06 0.24 -0.75 4.56 3.97 1xxfA1 TYR 101 HB2 0.15 0.09 -0.21 -0.04 3.06 3.05 1xxfA1 TYR 101 HB3 -0.00 -0.08 0.02 -0.04 2.98 2.88 1xxfA1 TYR 101 HD2 -0.06 0.01 -0.19 -0.04 7.15 6.86 1xxfA1 TYR 101 HE2 0.02 0.03 -0.06 -0.04 6.85 6.80 1xxfA1 ASP 102 H 0.04 0.08 -0.53 -0.55 8.40 7.45 1xxfA1 ASP 102 HA -0.06 0.06 0.54 -0.75 4.63 4.41 1xxfA1 ASP 102 HB2 0.22 0.06 -0.00 -0.04 2.71 2.94 1xxfA1 ASP 102 HB3 0.11 0.06 0.14 -0.04 2.70 2.97 1xxfA1 ILE 103 H -0.22 0.53 0.25 -0.55 8.25 8.26 1xxfA1 ILE 103 HA -0.10 0.25 0.80 -0.75 4.18 4.37 1xxfA1 ILE 103 HB -0.52 -0.01 -0.38 -0.04 1.89 0.94 1xxfA1 ILE 103 HG12 0.01 0.00 -0.13 -0.04 1.49 1.34 1xxfA1 ILE 103 HG13 -0.05 0.13 0.09 -0.04 1.21 1.33 1xxfA1 ILE 103 HG23 -0.88 -0.00 -0.16 -0.04 0.93 -0.16 1xxfA1 ILE 103 HD13 -0.18 -0.01 -0.14 -0.04 0.88 0.51 1xxfA1 ALA 104 H 0.08 0.65 0.28 -0.55 8.40 8.87 1xxfA1 ALA 104 HA 0.27 0.17 0.80 -0.75 4.34 4.83 1xxfA1 ALA 104 HB3 0.11 0.01 -0.29 -0.04 1.41 1.20 1xxfA1 LEU 105 H 0.23 0.77 0.36 -0.55 8.37 9.19 1xxfA1 LEU 105 HA 0.22 0.33 1.11 -0.75 4.35 5.25 1xxfA1 LEU 105 HB2 0.12 -0.02 0.11 -0.04 1.64 1.82 1xxfA1 LEU 105 HB3 0.35 0.02 -0.07 -0.04 1.64 1.89 1xxfA1 LEU 105 HG 0.25 -0.07 -0.21 -0.04 1.64 1.56 1xxfA1 LEU 105 HD13 -0.47 0.00 -0.11 -0.04 0.93 0.32 1xxfA1 LEU 105 HD23 0.14 0.02 -0.15 -0.04 0.89 0.86 1xxfA1 LEU 106 H 0.21 0.57 0.33 -0.55 8.37 8.93 1xxfA1 LEU 106 HA 0.02 0.30 1.09 -0.75 4.35 5.00 1xxfA1 LEU 106 HB2 0.11 -0.05 0.13 -0.04 1.64 1.80 1xxfA1 LEU 106 HB3 0.05 0.02 -0.09 -0.04 1.64 1.58 1xxfA1 LEU 106 HG 0.22 -0.02 -0.31 -0.04 1.64 1.49 1xxfA1 LEU 106 HD13 0.25 -0.00 -0.18 -0.04 0.93 0.96 1xxfA1 LEU 106 HD23 -0.05 0.02 -0.06 -0.04 0.89 0.77 1xxfA1 LYS 107 H -0.09 0.48 0.22 -0.55 8.42 8.48 1xxfA1 LYS 107 HA -0.97 0.25 0.80 -0.75 4.32 3.65 1xxfA1 LYS 107 HB2 -0.62 0.01 0.05 -0.04 1.87 1.27 1xxfA1 LYS 107 HB3 -0.25 -0.14 0.20 -0.04 1.79 1.56 1xxfA1 LYS 107 HG2 -0.45 0.08 -0.20 -0.04 1.46 0.86 1xxfA1 LYS 107 HG3 -1.15 0.04 0.01 -0.04 1.46 0.32 1xxfA1 LYS 107 HD2 -0.10 0.03 -0.04 -0.04 1.69 1.54 1xxfA1 LYS 107 HD3 -0.15 -0.08 -0.08 -0.04 1.68 1.33 1xxfA1 LYS 107 HE2 -0.05 -0.02 -0.05 -0.04 2.99 2.83 1xxfA1 LYS 107 HE3 -0.16 0.02 -0.07 -0.04 2.99 2.74 1xxfA1 LEU 108 H -0.46 0.65 0.29 -0.55 8.37 8.29 1xxfA1 LEU 108 HA -0.10 0.14 0.72 -0.75 4.35 4.36 1xxfA1 LEU 108 HB2 -0.24 0.06 0.08 -0.04 1.64 1.49 1xxfA1 LEU 108 HB3 -0.06 -0.04 0.10 -0.04 1.64 1.60 1xxfA1 LEU 108 HG -0.20 0.08 -0.20 -0.04 1.64 1.28 1xxfA1 LEU 108 HD13 -0.45 -0.02 -0.17 -0.04 0.93 0.25 1xxfA1 LEU 108 HD23 -0.02 -0.02 -0.25 -0.04 0.89 0.56 1xxfA1 GLU 109 H -0.01 0.51 0.15 -0.55 8.60 8.71 1xxfA1 GLU 109 HA -0.08 0.09 0.47 -0.75 4.29 4.02 1xxfA1 GLU 109 HB2 -0.01 -0.06 0.07 -0.04 2.09 2.05 1xxfA1 GLU 109 HB3 -0.03 0.01 0.03 -0.04 1.99 1.96 1xxfA1 GLU 109 HG2 -0.04 0.02 -0.18 -0.04 2.34 2.10 1xxfA1 GLU 109 HG3 -0.01 -0.03 -0.55 -0.04 2.34 1.72 1xxfA1 THR 110 H 0.07 0.11 -0.06 -0.55 8.28 7.85 1xxfA1 THR 110 HA -0.01 0.16 0.92 -0.75 4.39 4.71 1xxfA1 THR 110 HB 0.21 0.01 0.03 -0.04 4.32 4.53 1xxfA1 THR 110 HG23 0.02 0.04 0.05 -0.04 1.22 1.29 1xxfA1 THR 111 H -0.00 0.05 0.12 -0.55 8.28 7.90 1xxfA1 THR 111 HA -0.09 0.25 0.58 -0.75 4.39 4.38 1xxfA1 THR 111 HB -0.08 0.01 0.11 -0.04 4.32 4.32 1xxfA1 THR 111 HG23 -0.06 -0.02 -0.04 -0.04 1.22 1.06 1xxfA1 VAL 112 H -0.10 0.47 0.37 -0.55 8.24 8.43 1xxfA1 VAL 112 HA 0.22 0.14 0.84 -0.75 4.13 4.57 1xxfA1 VAL 112 HB 0.06 -0.06 0.05 -0.04 2.12 2.13 1xxfA1 VAL 112 HG13 0.19 -0.00 -0.27 -0.04 0.97 0.85 1xxfA1 VAL 112 HG23 -0.71 0.04 -0.15 -0.04 0.95 0.09 1xxfA1 ASN 113 H 0.15 0.18 0.06 -0.55 8.53 8.38 1xxfA1 ASN 113 HA -0.05 0.06 0.65 -0.75 4.76 4.67 1xxfA1 ASN 113 HB2 0.07 -0.02 0.17 -0.04 2.88 3.06 1xxfA1 ASN 113 HB3 0.04 0.05 0.03 -0.04 2.79 2.86 1xxfA1 ASN 113 HD21 0.01 0.00 -0.02 -0.04 7.03 6.98 1xxfA1 ASN 113 HD22 0.02 -0.01 0.01 -0.04 7.74 7.72 1xxfA1 TYR 114 H -0.12 0.16 0.19 -0.55 8.29 7.97 1xxfA1 TYR 114 HA 0.05 0.29 0.43 -0.75 4.56 4.58 1xxfA1 TYR 114 HB2 0.04 -0.06 0.15 -0.04 3.06 3.15 1xxfA1 TYR 114 HB3 0.05 0.00 0.05 -0.04 2.98 3.03 1xxfA1 TYR 114 HD2 0.05 0.02 -0.05 -0.04 7.15 7.13 1xxfA1 TYR 114 HE2 0.04 -0.01 -0.08 -0.04 6.85 6.76 1xxfA1 ALA 115 H 0.14 0.73 0.31 -0.55 8.40 9.03 1xxfA1 ALA 115 HA 0.07 0.10 0.59 -0.75 4.34 4.34 1xxfA1 ALA 115 HB3 0.06 0.02 0.02 -0.04 1.41 1.47 1xxfA1 ASP 116 H 0.02 0.18 0.14 -0.55 8.40 8.19 1xxfA1 ASP 116 HA -0.02 0.10 0.30 -0.75 4.63 4.25 1xxfA1 ASP 116 HB2 -0.01 -0.02 0.16 -0.04 2.71 2.80 1xxfA1 ASP 116 HB3 -0.03 0.02 -0.04 -0.04 2.70 2.60 1xxfA1 SER 117 H 0.01 -0.02 -0.51 -0.55 8.46 7.39 1xxfA1 SER 117 HA -0.05 0.07 0.68 -0.75 4.49 4.43 1xxfA1 SER 117 HB2 0.02 0.00 0.11 -0.04 3.95 4.04 1xxfA1 SER 117 HB3 0.00 -0.05 0.03 -0.04 3.93 3.88 1xxfA1 GLN 118 H 0.04 0.33 -0.12 -0.55 8.47 8.18 1xxfA1 GLN 118 HA 0.04 0.41 0.94 -0.75 4.36 5.00 1xxfA1 GLN 118 HB2 0.15 0.00 -0.07 -0.04 2.15 2.19 1xxfA1 GLN 118 HB3 0.12 -0.04 -0.10 -0.04 2.02 1.96 1xxfA1 GLN 118 HG2 0.10 -0.19 -0.11 -0.04 2.40 2.16 1xxfA1 GLN 118 HG3 0.15 0.04 0.09 -0.04 2.39 2.63 1xxfA1 GLN 118 HE21 0.22 -0.05 -0.04 -0.04 6.97 7.06 1xxfA1 GLN 118 HE22 0.18 0.30 -0.08 -0.04 7.69 8.05 1xxfA1 ARG 119 H 0.04 0.37 -0.07 -0.55 8.46 8.25 1xxfA1 ARG 119 HA -0.22 0.09 0.80 -0.75 4.34 4.25 1xxfA1 ARG 119 HB2 0.07 -0.04 -0.11 -0.04 1.90 1.77 1xxfA1 ARG 119 HB3 -0.02 0.12 -0.06 -0.04 1.80 1.80 1xxfA1 ARG 119 HG2 -0.04 -0.03 -0.10 -0.04 1.67 1.46 1xxfA1 ARG 119 HG3 -0.01 0.00 -0.25 -0.04 1.67 1.37 1xxfA1 ARG 119 HD2 0.01 -0.16 -0.51 -0.04 3.22 2.51 1xxfA1 ARG 119 HD3 -0.02 0.07 -0.24 -0.04 3.22 2.99 1xxfA1 PRO 121 HA 0.07 0.22 0.57 -0.51 4.44 4.79 1xxfA1 PRO 121 HB2 -0.03 0.12 -0.27 -0.04 2.28 2.06 1xxfA1 PRO 121 HB3 -0.02 -0.07 -0.30 -0.04 2.02 1.59 1xxfA1 PRO 121 HG2 -0.26 0.03 -0.01 -0.04 2.03 1.76 1xxfA1 PRO 121 HG3 -0.55 -0.01 -0.07 -0.04 2.03 1.36 1xxfA1 PRO 121 HD2 -0.74 0.08 0.18 -0.04 3.68 3.16 1xxfA1 PRO 121 HD3 -1.45 0.13 0.02 -0.04 3.65 2.31 1xxfA1 ILE 122 H -0.03 0.65 0.37 -0.55 8.25 8.68 1xxfA1 ILE 122 HA -0.43 0.10 0.76 -0.75 4.18 3.86 1xxfA1 ILE 122 HB -1.63 -0.04 0.01 -0.04 1.89 0.19 1xxfA1 ILE 122 HG12 -0.49 0.13 -0.29 -0.04 1.49 0.81 1xxfA1 ILE 122 HG13 -1.03 -0.00 -0.16 -0.04 1.21 -0.03 1xxfA1 ILE 122 HG23 -0.26 0.05 0.01 -0.04 0.93 0.69 1xxfA1 ILE 122 HD13 -0.92 -0.03 -0.31 -0.04 0.88 -0.43 1xxfA1 CYS 123 H -0.35 0.24 0.16 -0.55 8.50 8.01 1xxfA1 CYS 123 HA -0.10 0.09 0.66 -0.75 4.58 4.47 1xxfA1 CYS 123 HB2 -0.43 0.17 0.18 -0.04 2.97 2.86 1xxfA1 CYS 123 HB3 -0.14 0.05 0.02 -0.04 2.97 2.86 1xxfA1 LEU 124 H -0.01 0.12 0.20 -0.55 8.37 8.13 1xxfA1 LEU 124 HA 0.03 0.09 0.65 -0.75 4.35 4.37 1xxfA1 LEU 124 HB2 0.04 -0.04 0.12 -0.04 1.64 1.72 1xxfA1 LEU 124 HB3 0.06 0.07 0.08 -0.04 1.64 1.81 1xxfA1 LEU 124 HG 0.01 0.06 0.08 -0.04 1.64 1.74 1xxfA1 LEU 124 HD13 0.03 -0.02 -0.01 -0.04 0.93 0.90 1xxfA1 LEU 124 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.84 1xxfA1 PRO 125 HA 0.17 0.05 0.42 -0.51 4.44 4.58 1xxfA1 PRO 125 HB2 0.10 -0.03 -0.09 -0.04 2.28 2.21 1xxfA1 PRO 125 HB3 0.14 0.05 0.05 -0.04 2.02 2.22 1xxfA1 PRO 125 HG2 0.08 -0.04 0.09 -0.04 2.03 2.12 1xxfA1 PRO 125 HG3 0.09 0.01 -0.11 -0.04 2.03 1.98 1xxfA1 PRO 125 HD2 0.09 0.02 0.11 -0.04 3.68 3.86 1xxfA1 PRO 125 HD3 0.07 0.23 0.27 -0.04 3.65 4.18 1xxfA1 SER 126 H 0.07 0.10 0.15 -0.55 8.46 8.24 1xxfA1 SER 126 HA 0.06 0.26 0.89 -0.75 4.49 4.94 1xxfA1 SER 126 HB2 0.03 -0.10 0.06 -0.04 3.95 3.89 1xxfA1 SER 126 HB3 0.06 0.15 0.03 -0.04 3.93 4.13 1xxfA1 LYS 127 H 0.03 0.21 0.13 -0.55 8.42 8.24 1xxfA1 LYS 127 HA 0.02 0.11 0.32 -0.75 4.32 4.02 1xxfA1 LYS 127 HB2 0.02 -0.00 0.16 -0.04 1.87 2.01 1xxfA1 LYS 127 HB3 0.01 0.04 -0.03 -0.04 1.79 1.76 1xxfA1 LYS 127 HG2 0.01 0.03 0.01 -0.04 1.46 1.47 1xxfA1 LYS 127 HG3 0.01 0.03 0.06 -0.04 1.46 1.52 1xxfA1 LYS 127 HD2 0.03 -0.01 0.05 -0.04 1.69 1.71 1xxfA1 LYS 127 HD3 0.02 0.01 0.04 -0.04 1.68 1.71 1xxfA1 LYS 127 HE2 0.02 0.03 0.02 -0.04 2.99 3.01 1xxfA1 LYS 127 HE3 0.04 -0.06 0.01 -0.04 2.99 2.93 1xxfA1 GLY 128 H 0.01 0.03 -0.41 -0.55 8.43 7.51 1xxfA1 GLY 128 HA2 -0.02 0.08 0.39 -0.51 4.01 3.96 1xxfA1 GLY 128 HA3 -0.01 0.04 0.24 -0.51 4.01 3.76 1xxfA1 ASP 129 H -0.00 0.66 -0.16 -0.55 8.40 8.34 1xxfA1 ASP 129 HA -0.09 0.12 0.68 -0.75 4.63 4.58 1xxfA1 ASP 129 HB2 0.03 0.00 0.15 -0.04 2.71 2.85 1xxfA1 ASP 129 HB3 -0.09 -0.01 0.17 -0.04 2.70 2.73 1xxfA1 ARG 130 H -0.02 0.29 -0.69 -0.55 8.46 7.48 1xxfA1 ARG 130 HA 0.01 0.03 0.38 -0.75 4.34 4.00 1xxfA1 ARG 130 HB2 -0.01 0.08 0.10 -0.04 1.90 2.03 1xxfA1 ARG 130 HB3 -0.02 0.01 0.10 -0.04 1.80 1.84 1xxfA1 ARG 130 HG2 -0.02 0.02 -0.33 -0.04 1.67 1.30 1xxfA1 ARG 130 HG3 -0.01 -0.03 -0.00 -0.04 1.67 1.58 1xxfA1 ARG 130 HD2 -0.03 0.02 -0.01 -0.04 3.22 3.16 1xxfA1 ARG 130 HD3 -0.04 -0.02 -0.06 -0.04 3.22 3.05 1xxfA1 ASN 131 H -0.06 0.12 -0.18 -0.55 8.53 7.87 1xxfA1 ASN 131 HA -0.04 0.27 0.93 -0.75 4.76 5.17 1xxfA1 ASN 131 HB2 -0.05 -0.02 0.05 -0.04 2.88 2.82 1xxfA1 ASN 131 HB3 -0.05 -0.01 0.19 -0.04 2.79 2.88 1xxfA1 ASN 131 HD21 -0.04 0.00 -0.06 -0.04 7.03 6.89 1xxfA1 ASN 131 HD22 -0.04 -0.01 -0.05 -0.04 7.74 7.60 1xxfA1 VAL 132 H -0.16 0.21 -0.37 -0.55 8.24 7.37 1xxfA1 VAL 132 HA -0.22 0.07 0.45 -0.75 4.13 3.68 1xxfA1 VAL 132 HB -0.42 0.14 0.04 -0.04 2.12 1.83 1xxfA1 VAL 132 HG13 -0.69 -0.03 -0.22 -0.04 0.97 -0.01 1xxfA1 VAL 132 HG23 -0.21 -0.02 0.02 -0.04 0.95 0.70 1xxfA1 ILE 132 H -0.28 0.16 0.11 -0.55 8.25 7.69 1xxfA1 ILE 132 HA -0.22 0.20 0.97 -0.75 4.18 4.38 1xxfA1 ILE 132 HB -0.13 -0.04 0.15 -0.04 1.89 1.83 1xxfA1 ILE 132 HG12 -0.07 -0.02 -0.01 -0.04 1.49 1.34 1xxfA1 ILE 132 HG13 -0.09 0.07 -0.06 -0.04 1.21 1.08 1xxfA1 ILE 132 HG23 -0.07 -0.01 -0.23 -0.04 0.93 0.59 1xxfA1 ILE 132 HD13 -0.09 -0.00 -0.07 -0.04 0.88 0.68 1xxfA1 TYR 133 H -0.13 0.18 0.04 -0.55 8.29 7.83 1xxfA1 TYR 133 HA -0.05 0.09 0.55 -0.75 4.56 4.39 1xxfA1 TYR 133 HB2 -0.03 0.03 0.01 -0.04 3.06 3.03 1xxfA1 TYR 133 HB3 0.00 -0.07 -0.07 -0.04 2.98 2.80 1xxfA1 TYR 133 HD2 -0.03 0.00 -0.08 -0.04 7.15 7.00 1xxfA1 TYR 133 HE2 -0.13 0.03 -0.07 -0.04 6.85 6.65 1xxfA1 THR 134 H 0.11 0.08 0.16 -0.55 8.28 8.09 1xxfA1 THR 134 HA 0.01 0.23 0.97 -0.75 4.39 4.85 1xxfA1 THR 134 HB 0.01 0.01 0.13 -0.04 4.32 4.44 1xxfA1 THR 134 HG23 -0.01 0.03 -0.15 -0.04 1.22 1.04 1xxfA1 ASP 135 H 0.11 0.00 -0.01 -0.55 8.40 7.95 1xxfA1 ASP 135 HA 0.07 0.24 0.89 -0.75 4.63 5.07 1xxfA1 ASP 135 HB2 0.09 0.02 -0.09 -0.04 2.71 2.69 1xxfA1 ASP 135 HB3 0.05 0.17 0.29 -0.04 2.70 3.17 1xxfA1 CYS 136 H -0.06 0.27 -0.03 -0.55 8.50 8.14 1xxfA1 CYS 136 HA 0.34 0.27 1.27 -0.75 4.58 5.70 1xxfA1 CYS 136 HB2 -0.08 0.12 -0.00 -0.04 2.97 2.97 1xxfA1 CYS 136 HB3 -0.03 0.11 -0.09 -0.04 2.97 2.92 1xxfA1 TRP 137 H 0.47 0.76 0.29 -0.55 7.97 8.94 1xxfA1 TRP 137 HA 0.00 0.21 1.03 -0.75 4.62 5.11 1xxfA1 TRP 137 HB2 -0.04 -0.05 -0.04 -0.04 3.23 3.06 1xxfA1 TRP 137 HB3 -0.18 0.01 -0.11 -0.04 3.23 2.91 1xxfA1 TRP 137 HD1 0.64 -0.02 -0.45 -0.04 7.22 7.34 1xxfA1 TRP 137 HE1 0.34 -0.02 -0.20 -0.04 10.20 10.28 1xxfA1 TRP 137 HE3 0.12 -0.02 -0.37 -0.04 7.59 7.27 1xxfA1 TRP 137 HZ2 0.20 0.00 -0.07 -0.04 7.44 7.53 1xxfA1 TRP 137 HZ3 0.14 0.05 -0.15 -0.04 7.13 7.14 1xxfA1 TRP 137 HH2 0.14 0.02 -0.05 -0.04 7.19 7.26 1xxfA1 VAL 138 H 0.02 0.70 0.31 -0.55 8.24 8.72 1xxfA1 VAL 138 HA -0.08 0.26 1.00 -0.75 4.13 4.55 1xxfA1 VAL 138 HB -0.04 -0.05 -0.10 -0.04 2.12 1.89 1xxfA1 VAL 138 HG13 0.00 0.03 -0.17 -0.04 0.97 0.80 1xxfA1 VAL 138 HG23 0.13 0.00 -0.10 -0.04 0.95 0.95 1xxfA1 THR 139 H -0.19 0.35 0.25 -0.55 8.28 8.14 1xxfA1 THR 139 HA -0.31 0.33 1.04 -0.75 4.39 4.69 1xxfA1 THR 139 HB -0.66 0.02 0.14 -0.04 4.32 3.78 1xxfA1 THR 139 HG23 -1.53 -0.03 -0.15 -0.04 1.22 -0.53 1xxfA1 GLY 140 H -0.46 0.42 0.30 -0.55 8.43 8.14 1xxfA1 GLY 140 HA2 -0.48 0.03 0.42 -0.51 4.01 3.48 1xxfA1 GLY 140 HA3 -0.13 0.12 0.74 -0.51 4.01 4.23 1xxfA1 TRP 141 H 0.18 0.21 0.11 -0.55 7.97 7.93 1xxfA1 TRP 141 HA -0.05 0.17 0.66 -0.75 4.62 4.64 1xxfA1 TRP 141 HB2 -0.49 -0.02 0.03 -0.04 3.23 2.71 1xxfA1 TRP 141 HB3 -0.17 0.20 0.15 -0.04 3.23 3.37 1xxfA1 TRP 141 HD1 -0.05 0.07 -0.73 -0.04 7.22 6.47 1xxfA1 TRP 141 HE1 -0.02 0.21 -0.15 -0.04 10.20 10.20 1xxfA1 TRP 141 HE3 -0.19 0.03 0.03 -0.04 7.59 7.42 1xxfA1 TRP 141 HZ2 0.02 0.21 -0.23 -0.04 7.44 7.39 1xxfA1 TRP 141 HZ3 0.12 0.23 -0.15 -0.04 7.13 7.29 1xxfA1 TRP 141 HH2 0.06 0.04 -0.31 -0.04 7.19 6.95 1xxfA1 GLY 142 H 0.07 -0.05 -0.59 -0.55 8.43 7.31 1xxfA1 GLY 142 HA2 0.13 0.01 0.23 -0.51 4.01 3.87 1xxfA1 GLY 142 HA3 0.08 -0.08 -0.09 -0.51 4.01 3.41 1xxfA1 TYR 143 H 0.12 0.29 -0.12 -0.55 8.29 8.04 1xxfA1 TYR 143 HA 0.04 0.17 0.34 -0.75 4.56 4.36 1xxfA1 TYR 143 HB2 0.03 -0.15 -0.08 -0.04 3.06 2.82 1xxfA1 TYR 143 HB3 0.03 -0.16 -0.24 -0.04 2.98 2.57 1xxfA1 TYR 143 HD2 0.04 -0.01 -0.26 -0.04 7.15 6.87 1xxfA1 TYR 143 HE2 0.03 -0.05 -0.09 -0.04 6.85 6.70 1xxfA1 ARG 144 H 0.05 0.06 0.09 -0.55 8.46 8.11 1xxfA1 ARG 144 HA 0.06 0.42 0.51 -0.75 4.34 4.58 1xxfA1 ARG 144 HB2 0.01 -0.07 0.08 -0.04 1.90 1.88 1xxfA1 ARG 144 HB3 0.02 -0.07 0.12 -0.04 1.80 1.83 1xxfA1 ARG 144 HG2 0.04 0.33 0.08 -0.04 1.67 2.08 1xxfA1 ARG 144 HG3 0.05 0.06 -0.06 -0.04 1.67 1.68 1xxfA1 ARG 144 HD2 0.02 -0.05 0.03 -0.04 3.22 3.18 1xxfA1 ARG 144 HD3 0.03 0.00 -0.01 -0.04 3.22 3.21 1xxfA1 LYS 145 H 0.06 -0.01 -0.27 -0.55 8.42 7.64 1xxfA1 LYS 145 HA 0.05 0.05 0.27 -0.75 4.32 3.94 1xxfA1 LYS 145 HB2 0.02 0.03 0.05 -0.04 1.87 1.92 1xxfA1 LYS 145 HB3 0.01 0.10 -0.36 -0.04 1.79 1.50 1xxfA1 LYS 145 HG2 -0.02 0.12 -0.36 -0.04 1.46 1.16 1xxfA1 LYS 145 HG3 -0.01 0.01 -0.11 -0.04 1.46 1.32 1xxfA1 LYS 145 HD2 -0.02 0.01 -0.13 -0.04 1.69 1.51 1xxfA1 LYS 145 HD3 -0.05 -0.18 -0.11 -0.04 1.68 1.30 1xxfA1 LYS 145 HE2 -0.05 -0.07 0.01 -0.04 2.99 2.84 1xxfA1 LYS 145 HE3 -0.05 0.26 0.02 -0.04 2.99 3.17 1xxfA1 LEU 146 H 0.07 0.15 -0.03 -0.55 8.37 8.02 1xxfA1 LEU 146 HA 0.17 -0.11 0.33 -0.75 4.35 3.99 1xxfA1 LEU 146 HB2 0.06 -0.04 0.13 -0.04 1.64 1.75 1xxfA1 LEU 146 HB3 0.05 0.07 0.10 -0.04 1.64 1.81 1xxfA1 LEU 146 HG 0.08 0.03 -0.11 -0.04 1.64 1.60 1xxfA1 LEU 146 HD13 0.06 -0.02 0.02 -0.04 0.93 0.95 1xxfA1 LEU 146 HD23 0.04 0.01 -0.03 -0.04 0.89 0.87 1xxfA1 ARG 147 H 0.18 -0.07 0.19 -0.55 8.46 8.21 1xxfA1 ARG 147 HA 0.01 -0.03 0.40 -0.75 4.34 3.97 1xxfA1 ARG 147 HB2 -0.00 0.51 0.77 -0.04 1.90 3.14 1xxfA1 ARG 147 HB3 -0.02 -0.04 0.30 -0.04 1.80 1.99 1xxfA1 ARG 147 HG2 0.03 -0.03 0.03 -0.04 1.67 1.65 1xxfA1 ARG 147 HG3 0.03 -0.07 -0.21 -0.04 1.67 1.38 1xxfA1 ARG 147 HD2 0.01 -0.04 0.00 -0.04 3.22 3.15 1xxfA1 ARG 147 HD3 0.01 0.03 0.03 -0.04 3.22 3.25 1xxfA1 ASP 148 H -0.77 -0.02 0.14 -0.55 8.40 7.20 1xxfA1 ASP 148 HA -0.27 0.21 0.73 -0.75 4.63 4.55 1xxfA1 ASP 148 HB2 -0.20 0.25 -0.12 -0.04 2.71 2.60 1xxfA1 ASP 148 HB3 -0.56 -0.07 0.07 -0.04 2.70 2.10 1xxfA1 LYS 149 H -0.29 0.21 0.16 -0.55 8.42 7.95 1xxfA1 LYS 149 HA -0.13 0.16 0.82 -0.75 4.32 4.42 1xxfA1 LYS 149 HB2 -0.01 0.04 0.06 -0.04 1.87 1.92 1xxfA1 LYS 149 HB3 -0.08 0.02 -0.10 -0.04 1.79 1.58 1xxfA1 LYS 149 HG2 -0.08 -0.07 -0.01 -0.04 1.46 1.25 1xxfA1 LYS 149 HG3 -0.02 0.06 -0.24 -0.04 1.46 1.21 1xxfA1 LYS 149 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.61 1xxfA1 LYS 149 HD3 -0.03 -0.02 -0.04 -0.04 1.68 1.55 1xxfA1 LYS 149 HE2 -0.01 -0.04 -0.04 -0.04 2.99 2.86 1xxfA1 LYS 149 HE3 0.01 0.13 -0.11 -0.04 2.99 2.98 1xxfA1 ILE 151 H 0.17 0.09 0.10 -0.55 8.25 8.07 1xxfA1 ILE 151 HA 0.24 0.20 0.42 -0.75 4.18 4.28 1xxfA1 ILE 151 HB 0.06 -0.09 0.14 -0.04 1.89 1.97 1xxfA1 ILE 151 HG12 0.24 -0.11 0.06 -0.04 1.49 1.64 1xxfA1 ILE 151 HG13 0.11 -0.00 0.06 -0.04 1.21 1.33 1xxfA1 ILE 151 HG23 -0.01 0.04 -0.12 -0.04 0.93 0.80 1xxfA1 ILE 151 HD13 0.20 0.02 -0.04 -0.04 0.88 1.02 1xxfA1 GLN 152 H 0.17 0.63 0.28 -0.55 8.47 9.01 1xxfA1 GLN 152 HA 0.08 -0.05 0.50 -0.75 4.36 4.14 1xxfA1 GLN 152 HB2 0.15 0.08 0.11 -0.04 2.15 2.46 1xxfA1 GLN 152 HB3 0.12 -0.11 0.04 -0.04 2.02 2.03 1xxfA1 GLN 152 HG2 0.10 0.30 0.09 -0.04 2.40 2.85 1xxfA1 GLN 152 HG3 0.06 -0.00 0.01 -0.04 2.39 2.42 1xxfA1 GLN 152 HE21 0.00 -0.14 -0.06 -0.04 6.97 6.73 1xxfA1 GLN 152 HE22 0.04 0.38 0.06 -0.04 7.69 8.12 1xxfA1 ASN 153 H 0.09 0.09 0.19 -0.55 8.53 8.34 1xxfA1 ASN 153 HA 0.04 0.06 0.56 -0.75 4.76 4.67 1xxfA1 ASN 153 HB2 0.03 0.09 0.13 -0.04 2.88 3.09 1xxfA1 ASN 153 HB3 0.06 0.01 0.16 -0.04 2.79 2.97 1xxfA1 ASN 153 HD21 0.03 -0.05 -0.05 -0.04 7.03 6.91 1xxfA1 ASN 153 HD22 0.05 0.08 -0.09 -0.04 7.74 7.74 1xxfA1 THR 154 H 0.14 0.05 0.03 -0.55 8.28 7.95 1xxfA1 THR 154 HA 0.23 0.21 0.78 -0.75 4.39 4.85 1xxfA1 THR 154 HB 0.07 -0.01 0.06 -0.04 4.32 4.40 1xxfA1 THR 154 HG23 0.05 0.04 -0.14 -0.04 1.22 1.14 1xxfA1 LEU 155 H 0.21 0.49 0.25 -0.55 8.37 8.78 1xxfA1 LEU 155 HA -1.21 0.01 0.25 -0.75 4.35 2.65 1xxfA1 LEU 155 HB2 -0.21 0.14 0.14 -0.04 1.64 1.66 1xxfA1 LEU 155 HB3 -0.10 -0.14 0.12 -0.04 1.64 1.48 1xxfA1 LEU 155 HG -0.45 0.10 -0.20 -0.04 1.64 1.04 1xxfA1 LEU 155 HD13 -1.65 -0.01 -0.05 -0.04 0.93 -0.82 1xxfA1 LEU 155 HD23 -0.10 -0.01 -0.00 -0.04 0.89 0.74 1xxfA1 GLN 156 H -0.44 0.35 0.21 -0.55 8.47 8.05 1xxfA1 GLN 156 HA -0.06 0.14 0.75 -0.75 4.36 4.43 1xxfA1 GLN 156 HB2 -0.10 0.13 0.17 -0.04 2.15 2.31 1xxfA1 GLN 156 HB3 -0.09 -0.03 -0.02 -0.04 2.02 1.84 1xxfA1 GLN 156 HG2 0.00 0.15 -0.14 -0.04 2.40 2.37 1xxfA1 GLN 156 HG3 0.00 -0.11 -0.23 -0.04 2.39 2.01 1xxfA1 GLN 156 HE21 0.03 -0.10 -0.16 -0.04 6.97 6.69 1xxfA1 GLN 156 HE22 0.03 0.09 -0.38 -0.04 7.69 7.38 1xxfA1 LYS 157 H 0.02 0.66 0.34 -0.55 8.42 8.88 1xxfA1 LYS 157 HA -0.13 0.28 0.90 -0.75 4.32 4.62 1xxfA1 LYS 157 HB2 0.13 -0.05 -0.03 -0.04 1.87 1.88 1xxfA1 LYS 157 HB3 0.09 -0.03 -0.19 -0.04 1.79 1.62 1xxfA1 LYS 157 HG2 0.17 0.23 -0.10 -0.04 1.46 1.72 1xxfA1 LYS 157 HG3 0.36 -0.08 -0.21 -0.04 1.46 1.49 1xxfA1 LYS 157 HD2 0.15 -0.03 -0.14 -0.04 1.69 1.63 1xxfA1 LYS 157 HD3 0.35 -0.07 -0.12 -0.04 1.68 1.81 1xxfA1 LYS 157 HE2 0.09 0.13 -0.22 -0.04 2.99 2.96 1xxfA1 LYS 157 HE3 0.17 -0.03 -0.12 -0.04 2.99 2.97 1xxfA1 ALA 158 H 0.13 0.53 0.25 -0.55 8.40 8.76 1xxfA1 ALA 158 HA 0.19 0.09 0.74 -0.75 4.34 4.61 1xxfA1 ALA 158 HB3 0.04 0.02 -0.16 -0.04 1.41 1.27 1xxfA1 LYS 159 H -0.33 0.17 0.12 -0.55 8.42 7.83 1xxfA1 LYS 159 HA -0.98 0.20 0.85 -0.75 4.32 3.64 1xxfA1 LYS 159 HB2 -2.87 -0.04 0.05 -0.04 1.87 -1.03 1xxfA1 LYS 159 HB3 -0.66 -0.01 0.12 -0.04 1.79 1.20 1xxfA1 LYS 159 HG2 -0.47 -0.03 -0.25 -0.04 1.46 0.68 1xxfA1 LYS 159 HG3 -1.07 0.24 0.05 -0.04 1.46 0.64 1xxfA1 LYS 159 HD2 -0.45 -0.03 -0.04 -0.04 1.69 1.13 1xxfA1 LYS 159 HD3 -0.26 -0.01 -0.03 -0.04 1.68 1.34 1xxfA1 LYS 159 HE2 -0.14 0.03 -0.00 -0.04 2.99 2.84 1xxfA1 LYS 159 HE3 -0.06 -0.14 0.06 -0.04 2.99 2.81 1xxfA1 ILE 160 H -0.35 0.41 0.16 -0.55 8.25 7.92 1xxfA1 ILE 160 HA -0.40 0.23 0.90 -0.75 4.18 4.15 1xxfA1 ILE 160 HB -0.19 -0.05 -0.16 -0.04 1.89 1.45 1xxfA1 ILE 160 HG12 -0.05 0.16 -0.63 -0.04 1.49 0.93 1xxfA1 ILE 160 HG13 -0.10 0.07 -0.53 -0.04 1.21 0.60 1xxfA1 ILE 160 HG23 -0.26 0.02 -0.26 -0.04 0.93 0.39 1xxfA1 ILE 160 HD13 0.00 0.03 -0.39 -0.04 0.88 0.48 1xxfA1 PRO 161 HA -0.18 0.05 0.54 -0.51 4.44 4.34 1xxfA1 PRO 161 HB2 -0.17 0.11 0.01 -0.04 2.28 2.19 1xxfA1 PRO 161 HB3 -0.19 0.02 0.08 -0.04 2.02 1.89 1xxfA1 PRO 161 HG2 -0.47 0.20 -0.04 -0.04 2.03 1.67 1xxfA1 PRO 161 HG3 -0.60 -0.01 0.01 -0.04 2.03 1.39 1xxfA1 PRO 161 HD2 -1.29 0.03 0.06 -0.04 3.68 2.44 1xxfA1 PRO 161 HD3 -1.07 0.18 0.09 -0.04 3.65 2.81 1xxfA1 LEU 162 H -0.09 0.12 0.19 -0.55 8.37 8.04 1xxfA1 LEU 162 HA -0.09 0.15 0.76 -0.75 4.35 4.41 1xxfA1 LEU 162 HB2 -0.02 -0.00 0.13 -0.04 1.64 1.70 1xxfA1 LEU 162 HB3 -0.02 0.07 0.06 -0.04 1.64 1.70 1xxfA1 LEU 162 HG -0.03 -0.02 -0.01 -0.04 1.64 1.54 1xxfA1 LEU 162 HD13 0.11 -0.03 -0.02 -0.04 0.93 0.96 1xxfA1 LEU 162 HD23 -0.12 0.02 -0.15 -0.04 0.89 0.60 1xxfA1 VAL 163 H -0.05 0.60 0.20 -0.55 8.24 8.45 1xxfA1 VAL 163 HA -0.04 0.14 0.91 -0.75 4.13 4.38 1xxfA1 VAL 163 HB -0.03 -0.06 -0.01 -0.04 2.12 1.97 1xxfA1 VAL 163 HG13 -0.06 0.01 -0.24 -0.04 0.97 0.64 1xxfA1 VAL 163 HG23 -0.02 0.03 -0.24 -0.04 0.95 0.68 1xxfA1 THR 164 H -0.03 0.11 0.14 -0.55 8.28 7.96 1xxfA1 THR 164 HA -0.02 0.17 0.46 -0.75 4.39 4.24 1xxfA1 THR 164 HB -0.02 -0.02 0.17 -0.04 4.32 4.41 1xxfA1 THR 164 HG23 -0.02 0.05 0.09 -0.04 1.22 1.30 1xxfA1 ASN 165 H -0.03 0.21 0.22 -0.55 8.53 8.38 1xxfA1 ASN 165 HA -0.06 0.15 0.42 -0.75 4.76 4.52 1xxfA1 ASN 165 HB2 -0.16 0.12 0.17 -0.04 2.88 2.97 1xxfA1 ASN 165 HB3 -0.09 -0.07 0.17 -0.04 2.79 2.76 1xxfA1 ASN 165 HD21 -0.14 0.05 -0.09 -0.04 7.03 6.80 1xxfA1 ASN 165 HD22 -0.08 -0.09 -0.18 -0.04 7.74 7.35 1xxfA1 GLU 166 H -0.02 0.03 -0.19 -0.55 8.60 7.87 1xxfA1 GLU 166 HA -0.01 0.16 0.43 -0.75 4.29 4.12 1xxfA1 GLU 166 HB2 -0.00 -0.06 0.03 -0.04 2.09 2.01 1xxfA1 GLU 166 HB3 0.00 0.08 -0.02 -0.04 1.99 2.01 1xxfA1 GLU 166 HG2 0.01 0.06 0.01 -0.04 2.34 2.37 1xxfA1 GLU 166 HG3 0.00 -0.08 0.06 -0.04 2.34 2.29 1xxfA1 GLU 167 H -0.01 -0.01 -0.23 -0.55 8.60 7.80 1xxfA1 GLU 167 HA -0.01 0.08 0.39 -0.75 4.29 4.00 1xxfA1 GLU 167 HB2 -0.01 -0.08 0.12 -0.04 2.09 2.08 1xxfA1 GLU 167 HB3 -0.02 0.09 0.06 -0.04 1.99 2.08 1xxfA1 GLU 167 HG2 -0.02 -0.02 0.02 -0.04 2.34 2.28 1xxfA1 GLU 167 HG3 -0.02 0.06 -0.15 -0.04 2.34 2.19 1xxfA1 CYS 168 H -0.00 0.56 -0.30 -0.55 8.50 8.21 1xxfA1 CYS 168 HA 0.04 0.03 0.29 -0.75 4.58 4.18 1xxfA1 CYS 168 HB2 0.01 0.08 -0.05 -0.04 2.97 2.97 1xxfA1 CYS 168 HB3 0.03 0.08 0.00 -0.04 2.97 3.03 1xxfA1 GLN 169 H 0.03 0.62 -0.08 -0.55 8.47 8.49 1xxfA1 GLN 169 HA 0.12 0.02 0.27 -0.75 4.36 4.01 1xxfA1 GLN 169 HB2 0.02 0.06 0.18 -0.04 2.15 2.37 1xxfA1 GLN 169 HB3 0.02 0.04 0.09 -0.04 2.02 2.13 1xxfA1 GLN 169 HG2 0.03 -0.08 0.03 -0.04 2.40 2.34 1xxfA1 GLN 169 HG3 0.05 0.02 -0.08 -0.04 2.39 2.35 1xxfA1 GLN 169 HE21 0.13 0.68 0.31 -0.04 6.97 8.06 1xxfA1 GLN 169 HE22 0.11 -0.04 0.15 -0.04 7.69 7.87 1xxfA1 LYS 170 H 0.02 0.24 -0.85 -0.55 8.42 7.28 1xxfA1 LYS 170 HA 0.02 0.01 0.40 -0.75 4.32 3.99 1xxfA1 LYS 170 HB2 -0.01 0.31 0.19 -0.04 1.87 2.31 1xxfA1 LYS 170 HB3 -0.01 -0.07 0.00 -0.04 1.79 1.66 1xxfA1 LYS 170 HG2 0.00 -0.06 0.01 -0.04 1.46 1.37 1xxfA1 LYS 170 HG3 0.00 0.22 0.05 -0.04 1.46 1.70 1xxfA1 LYS 170 HD2 -0.01 -0.03 0.03 -0.04 1.69 1.64 1xxfA1 LYS 170 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 1xxfA1 LYS 170 HE2 -0.00 -0.05 -0.03 -0.04 2.99 2.86 1xxfA1 LYS 170 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1xxfA1 ARG 171 H -0.03 0.31 0.06 -0.55 8.46 8.24 1xxfA1 ARG 171 HA -0.14 -0.00 0.44 -0.75 4.34 3.88 1xxfA1 ARG 171 HB2 -0.31 -0.01 0.06 -0.04 1.90 1.60 1xxfA1 ARG 171 HB3 -0.38 0.23 0.19 -0.04 1.80 1.80 1xxfA1 ARG 171 HG2 -0.06 0.10 0.07 -0.04 1.67 1.74 1xxfA1 ARG 171 HG3 -0.10 -0.11 -0.10 -0.04 1.67 1.33 1xxfA1 ARG 171 HD2 -0.10 0.10 0.09 -0.04 3.22 3.27 1xxfA1 ARG 171 HD3 -0.06 -0.09 -0.02 -0.04 3.22 3.01 1xxfA1 TYR 172 H 0.10 0.40 -0.67 -0.55 8.29 7.57 1xxfA1 TYR 172 HA 0.14 0.11 0.89 -0.75 4.56 4.94 1xxfA1 TYR 172 HB2 0.13 0.04 -0.04 -0.04 3.06 3.15 1xxfA1 TYR 172 HB3 0.32 -0.11 -0.02 -0.04 2.98 3.13 1xxfA1 TYR 172 HD2 0.14 0.00 -0.14 -0.04 7.15 7.12 1xxfA1 TYR 172 HE2 -0.02 -0.06 -0.08 -0.04 6.85 6.65 1xxfA1 ARG 173 H 0.06 0.23 -0.12 -0.55 8.46 8.08 1xxfA1 ARG 173 HA 0.07 0.20 0.49 -0.75 4.34 4.35 1xxfA1 ARG 173 HB2 0.02 -0.06 0.14 -0.04 1.90 1.96 1xxfA1 ARG 173 HB3 0.02 -0.06 -0.00 -0.04 1.80 1.72 1xxfA1 ARG 173 HG2 0.01 0.21 0.14 -0.04 1.67 1.98 1xxfA1 ARG 173 HG3 0.01 -0.10 0.07 -0.04 1.67 1.60 1xxfA1 ARG 173 HD2 0.03 -0.04 0.14 -0.04 3.22 3.31 1xxfA1 ARG 173 HD3 0.03 0.26 0.15 -0.04 3.22 3.62 1xxfA1 GLY 173 H 0.05 0.08 -0.13 -0.55 8.43 7.89 1xxfA1 GLY 173 HA2 -0.06 0.11 0.53 -0.51 4.01 4.08 1xxfA1 GLY 173 HA3 -0.11 -0.04 0.32 -0.51 4.01 3.67 1xxfA1 HIS 174 H 0.13 0.51 -0.91 -0.55 8.41 7.59 1xxfA1 HIS 174 HA 0.03 0.09 0.76 -0.75 4.63 4.76 1xxfA1 HIS 174 HB2 0.27 0.04 -0.12 -0.04 3.26 3.40 1xxfA1 HIS 174 HB3 0.15 0.02 -0.13 -0.04 3.20 3.20 1xxfA1 HIS 174 HD2 0.32 -0.04 -0.18 -0.04 6.97 7.03 1xxfA1 HIS 174 HE1 -0.19 -0.07 -0.01 -0.04 7.75 7.43 1xxfA1 LYS 175 H 0.17 0.18 0.11 -0.55 8.42 8.33 1xxfA1 LYS 175 HA 0.08 0.17 0.83 -0.75 4.32 4.65 1xxfA1 LYS 175 HB2 0.06 -0.01 0.15 -0.04 1.87 2.02 1xxfA1 LYS 175 HB3 0.05 -0.03 0.10 -0.04 1.79 1.87 1xxfA1 LYS 175 HG2 0.04 0.07 -0.04 -0.04 1.46 1.49 1xxfA1 LYS 175 HG3 0.03 -0.03 -0.00 -0.04 1.46 1.42 1xxfA1 LYS 175 HD2 0.04 -0.07 -0.09 -0.04 1.69 1.53 1xxfA1 LYS 175 HD3 0.04 0.05 -0.03 -0.04 1.68 1.69 1xxfA1 LYS 175 HE2 0.04 -0.03 -0.03 -0.04 2.99 2.93 1xxfA1 LYS 175 HE3 0.03 0.04 -0.01 -0.04 2.99 3.01 1xxfA1 ILE 176 H 0.08 0.26 0.07 -0.55 8.25 8.10 1xxfA1 ILE 176 HA 0.08 0.16 0.81 -0.75 4.18 4.48 1xxfA1 ILE 176 HB 0.02 -0.02 0.19 -0.04 1.89 2.04 1xxfA1 ILE 176 HG12 0.16 0.02 -0.32 -0.04 1.49 1.30 1xxfA1 ILE 176 HG13 0.14 -0.01 -0.29 -0.04 1.21 1.02 1xxfA1 ILE 176 HG23 -0.03 0.00 -0.12 -0.04 0.93 0.74 1xxfA1 ILE 176 HD13 -0.04 0.00 -0.20 -0.04 0.88 0.59 1xxfA1 THR 177 H 0.02 0.27 0.04 -0.55 8.28 8.06 1xxfA1 THR 177 HA -0.01 0.13 0.52 -0.75 4.39 4.29 1xxfA1 THR 177 HB 0.00 -0.18 0.19 -0.04 4.32 4.29 1xxfA1 THR 177 HG23 0.02 0.04 0.01 -0.04 1.22 1.25 1xxfA1 HIS 178 H 0.14 0.15 0.21 -0.55 8.41 8.37 1xxfA1 HIS 178 HA -0.01 0.21 0.59 -0.75 4.63 4.67 1xxfA1 HIS 178 HB2 -0.03 -0.03 0.14 -0.04 3.26 3.30 1xxfA1 HIS 178 HB3 -0.03 0.04 0.14 -0.04 3.20 3.31 1xxfA1 HIS 178 HD2 -0.01 0.03 0.09 -0.04 6.97 7.03 1xxfA1 HIS 178 HE1 -0.00 0.02 0.02 -0.04 7.75 7.75 1xxfA1 LYS 179 H -0.01 0.01 -0.31 -0.55 8.42 7.56 1xxfA1 LYS 179 HA -0.06 0.15 0.60 -0.75 4.32 4.25 1xxfA1 LYS 179 HB2 -0.15 0.02 0.05 -0.04 1.87 1.75 1xxfA1 LYS 179 HB3 -0.09 -0.05 0.15 -0.04 1.79 1.76 1xxfA1 LYS 179 HG2 -0.19 0.07 0.01 -0.04 1.46 1.32 1xxfA1 LYS 179 HG3 -0.08 -0.07 0.04 -0.04 1.46 1.31 1xxfA1 LYS 179 HD2 -0.40 0.01 0.02 -0.04 1.69 1.28 1xxfA1 LYS 179 HD3 -0.28 -0.04 0.02 -0.04 1.68 1.34 1xxfA1 LYS 179 HE2 0.03 0.00 0.01 -0.04 2.99 2.99 1xxfA1 LYS 179 HE3 0.22 0.01 0.01 -0.04 2.99 3.19 1xxfA1 MET 180 H -0.01 0.38 -0.59 -0.55 8.47 7.70 1xxfA1 MET 180 HA 0.04 0.11 1.11 -0.75 4.52 5.03 1xxfA1 MET 180 HB2 -0.01 0.13 0.01 -0.04 2.15 2.23 1xxfA1 MET 180 HB3 -0.03 0.04 -0.02 -0.04 2.03 1.98 1xxfA1 MET 180 HG2 0.10 -0.02 -0.11 -0.04 2.63 2.56 1xxfA1 MET 180 HG3 0.02 -0.22 -0.28 -0.04 2.56 2.04 1xxfA1 MET 180 HE3 0.25 0.02 -0.25 -0.04 2.10 2.09 1xxfA1 ILE 181 H 0.03 0.73 0.32 -0.55 8.25 8.78 1xxfA1 ILE 181 HA -0.00 0.19 0.89 -0.75 4.18 4.50 1xxfA1 ILE 181 HB 0.05 -0.04 -0.18 -0.04 1.89 1.68 1xxfA1 ILE 181 HG12 0.04 -0.04 -0.08 -0.04 1.49 1.37 1xxfA1 ILE 181 HG13 0.01 0.03 0.08 -0.04 1.21 1.29 1xxfA1 ILE 181 HG23 0.03 -0.03 -0.33 -0.04 0.93 0.56 1xxfA1 ILE 181 HD13 0.04 0.03 0.02 -0.04 0.88 0.93 1xxfA1 CYS 182 H -0.01 0.25 0.18 -0.55 8.50 8.36 1xxfA1 CYS 182 HA 0.02 0.40 1.16 -0.75 4.58 5.41 1xxfA1 CYS 182 HB2 -0.02 -0.01 -0.00 -0.04 2.97 2.90 1xxfA1 CYS 182 HB3 -0.01 0.04 -0.05 -0.04 2.97 2.91 1xxfA1 ALA 183 H 0.07 0.57 0.24 -0.55 8.40 8.73 1xxfA1 ALA 183 HA -0.08 0.15 0.81 -0.75 4.34 4.46 1xxfA1 ALA 183 HB3 -0.12 -0.01 -0.25 -0.04 1.41 0.99 1xxfA1 GLY 184 H -0.20 0.79 0.18 -0.55 8.43 8.66 1xxfA1 GLY 184 HA2 -0.15 0.06 0.32 -0.51 4.01 3.74 1xxfA1 GLY 184 HA3 -0.05 0.11 0.71 -0.51 4.01 4.27 1xxfA1 TYR 184 H 0.08 0.22 0.15 -0.55 8.29 8.19 1xxfA1 TYR 184 HA -0.03 0.16 0.84 -0.75 4.56 4.79 1xxfA1 TYR 184 HB2 -0.02 0.22 0.16 -0.04 3.06 3.38 1xxfA1 TYR 184 HB3 -0.03 -0.11 0.10 -0.04 2.98 2.90 1xxfA1 TYR 184 HD2 -0.04 -0.05 0.07 -0.04 7.15 7.10 1xxfA1 TYR 184 HE2 -0.07 0.05 0.04 -0.04 6.85 6.83 1xxfA1 ARG 185 H 0.09 0.20 0.18 -0.55 8.46 8.38 1xxfA1 ARG 185 HA 0.01 0.08 0.40 -0.75 4.34 4.08 1xxfA1 ARG 185 HB2 0.02 0.04 0.16 -0.04 1.90 2.08 1xxfA1 ARG 185 HB3 0.04 -0.04 0.16 -0.04 1.80 1.92 1xxfA1 ARG 185 HG2 0.01 0.01 -0.00 -0.04 1.67 1.65 1xxfA1 ARG 185 HG3 0.01 0.01 -0.14 -0.04 1.67 1.50 1xxfA1 ARG 185 HD2 -0.01 0.00 0.08 -0.04 3.22 3.25 1xxfA1 ARG 185 HD3 -0.00 -0.00 0.05 -0.04 3.22 3.22 1xxfA1 GLU 186 H 0.07 0.07 -0.22 -0.55 8.60 7.98 1xxfA1 GLU 186 HA 0.01 0.12 0.65 -0.75 4.29 4.32 1xxfA1 GLU 186 HB2 0.00 -0.06 0.05 -0.04 2.09 2.04 1xxfA1 GLU 186 HB3 -0.01 0.07 -0.01 -0.04 1.99 2.00 1xxfA1 GLU 186 HG2 -0.01 0.04 0.12 -0.04 2.34 2.44 1xxfA1 GLU 186 HG3 -0.01 -0.01 0.08 -0.04 2.34 2.36 1xxfA1 GLY 187 H 0.09 0.54 -0.60 -0.55 8.43 7.91 1xxfA1 GLY 187 HA2 0.08 0.02 0.15 -0.51 4.01 3.75 1xxfA1 GLY 187 HA3 0.04 0.18 0.05 -0.51 4.01 3.77 1xxfA1 GLY 188 H 0.04 0.58 0.14 -0.55 8.43 8.64 1xxfA1 GLY 188 HA2 0.01 0.01 0.38 -0.51 4.01 3.90 1xxfA1 GLY 188 HA3 -0.01 0.13 0.73 -0.51 4.01 4.35 1xxfA1 LYS 188 H 0.17 0.17 -0.31 -0.55 8.42 7.89 1xxfA1 LYS 188 HA 0.06 0.47 0.92 -0.75 4.32 5.02 1xxfA1 LYS 188 HB2 0.32 -0.10 0.02 -0.04 1.87 2.06 1xxfA1 LYS 188 HB3 0.10 -0.00 -0.10 -0.04 1.79 1.75 1xxfA1 LYS 188 HG2 0.04 0.16 -0.08 -0.04 1.46 1.54 1xxfA1 LYS 188 HG3 -0.00 -0.08 -0.10 -0.04 1.46 1.23 1xxfA1 LYS 188 HD2 0.40 -0.00 0.04 -0.04 1.69 2.09 1xxfA1 LYS 188 HD3 0.09 -0.05 -0.01 -0.04 1.68 1.66 1xxfA1 LYS 188 HE2 -0.16 -0.05 0.02 -0.04 2.99 2.76 1xxfA1 LYS 188 HE3 -0.03 -0.06 0.05 -0.04 2.99 2.91 1xxfA1 ASP 189 H 0.05 0.62 0.22 -0.55 8.40 8.75 1xxfA1 ASP 189 HA 0.05 0.03 0.32 -0.75 4.63 4.26 1xxfA1 ASP 189 HB2 0.04 0.17 -0.27 -0.04 2.71 2.61 1xxfA1 ASP 189 HB3 0.03 -0.00 -0.21 -0.04 2.70 2.48 1xxfA1 ALA 190 H 0.02 0.11 0.11 -0.55 8.40 8.10 1xxfA1 ALA 190 HA 0.02 0.22 0.66 -0.75 4.34 4.49 1xxfA1 ALA 190 HB3 0.01 -0.00 -0.04 -0.04 1.41 1.34 1xxfA1 CYS 191 H 0.02 0.28 0.03 -0.55 8.50 8.28 1xxfA1 CYS 191 HA 0.01 0.16 0.51 -0.75 4.58 4.51 1xxfA1 CYS 191 HB2 0.07 0.11 -0.55 -0.04 2.97 2.56 1xxfA1 CYS 191 HB3 0.11 0.09 -0.19 -0.04 2.97 2.94 1xxfA1 LYS 192 H -0.06 0.13 0.04 -0.55 8.42 7.98 1xxfA1 LYS 192 HA -0.12 0.01 0.39 -0.75 4.32 3.85 1xxfA1 LYS 192 HB2 -0.83 -0.05 0.12 -0.04 1.87 1.07 1xxfA1 LYS 192 HB3 -0.44 0.12 0.01 -0.04 1.79 1.44 1xxfA1 LYS 192 HG2 -0.11 0.06 0.05 -0.04 1.46 1.42 1xxfA1 LYS 192 HG3 -0.07 -0.06 0.08 -0.04 1.46 1.37 1xxfA1 LYS 192 HD2 -0.01 -0.08 0.04 -0.04 1.69 1.60 1xxfA1 LYS 192 HD3 -0.11 0.08 0.02 -0.04 1.68 1.63 1xxfA1 LYS 192 HE2 -0.02 0.04 0.02 -0.04 2.99 2.99 1xxfA1 LYS 192 HE3 0.03 -0.04 0.02 -0.04 2.99 2.96 1xxfA1 GLY 193 H -0.04 0.07 0.27 -0.55 8.43 8.18 1xxfA1 GLY 193 HA2 0.09 0.20 0.32 -0.51 4.01 4.12 1xxfA1 GLY 193 HA3 0.07 0.19 0.81 -0.51 4.01 4.57 1xxfA1 ASP 194 H 0.03 0.39 0.16 -0.55 8.40 8.44 1xxfA1 ASP 194 HA 0.13 0.15 0.85 -0.75 4.63 5.01 1xxfA1 ASP 194 HB2 0.02 0.08 0.07 -0.04 2.71 2.84 1xxfA1 ASP 194 HB3 0.03 -0.00 0.08 -0.04 2.70 2.77 1xxfA1 SER 195 H 0.06 -0.07 0.01 -0.55 8.46 7.92 1xxfA1 SER 195 HA 0.08 0.13 0.30 -0.75 4.49 4.24 1xxfA1 SER 195 HB2 0.07 0.04 0.12 -0.04 3.95 4.13 1xxfA1 SER 195 HB3 0.03 0.00 0.01 -0.04 3.93 3.93 1xxfA1 GLY 196 H 0.03 0.58 0.31 -0.55 8.43 8.80 1xxfA1 GLY 196 HA2 0.01 -0.11 0.42 -0.51 4.01 3.82 1xxfA1 GLY 196 HA3 -0.01 0.20 0.57 -0.51 4.01 4.27 1xxfA1 GLY 197 H 0.07 0.45 -0.54 -0.55 8.43 7.86 1xxfA1 GLY 197 HA2 0.10 -0.00 0.39 -0.51 4.01 3.98 1xxfA1 GLY 197 HA3 0.06 0.20 0.43 -0.51 4.01 4.19 1xxfA1 PRO 198 HA 0.08 0.22 0.73 -0.51 4.44 4.96 1xxfA1 PRO 198 HB2 0.16 -0.08 0.01 -0.04 2.28 2.33 1xxfA1 PRO 198 HB3 0.14 0.05 0.05 -0.04 2.02 2.22 1xxfA1 PRO 198 HG2 0.16 -0.03 0.08 -0.04 2.03 2.20 1xxfA1 PRO 198 HG3 0.22 0.17 -0.02 -0.04 2.03 2.36 1xxfA1 PRO 198 HD2 -0.02 0.10 0.27 -0.04 3.68 3.99 1xxfA1 PRO 198 HD3 0.09 0.14 0.28 -0.04 3.65 4.11 1xxfA1 LEU 198 H 0.02 0.41 0.14 -0.55 8.37 8.40 1xxfA1 LEU 198 HA -0.08 0.36 0.95 -0.75 4.35 4.82 1xxfA1 LEU 198 HB2 -0.36 0.01 -0.19 -0.04 1.64 1.05 1xxfA1 LEU 198 HB3 -0.15 -0.23 0.16 -0.04 1.64 1.38 1xxfA1 LEU 198 HG -0.21 -0.04 -0.06 -0.04 1.64 1.29 1xxfA1 LEU 198 HD13 -0.33 0.09 -0.23 -0.04 0.93 0.42 1xxfA1 LEU 198 HD23 -0.73 -0.01 -0.20 -0.04 0.89 -0.10 1xxfA1 SER 198 H 0.09 0.23 -0.06 -0.55 8.46 8.18 1xxfA1 SER 198 HA 0.12 0.31 0.71 -0.75 4.49 4.88 1xxfA1 SER 198 HB2 0.52 -0.01 0.03 -0.04 3.95 4.44 1xxfA1 SER 198 HB3 0.56 -0.04 0.01 -0.04 3.93 4.42 1xxfA1 CYS 201 H 0.22 0.41 0.43 -0.55 8.50 9.02 1xxfA1 CYS 201 HA 0.28 0.29 1.12 -0.75 4.58 5.52 1xxfA1 CYS 201 HB2 -0.35 -0.03 0.12 -0.04 2.97 2.67 1xxfA1 CYS 201 HB3 -0.05 -0.08 -0.12 -0.04 2.97 2.68 1xxfA1 LYS 202 H -0.16 0.70 0.29 -0.55 8.42 8.70 1xxfA1 LYS 202 HA -0.75 0.17 0.65 -0.75 4.32 3.64 1xxfA1 LYS 202 HB2 -2.88 0.00 -0.03 -0.04 1.87 -1.08 1xxfA1 LYS 202 HB3 -0.58 0.02 0.16 -0.04 1.79 1.36 1xxfA1 LYS 202 HG2 -0.35 -0.08 -0.23 -0.04 1.46 0.77 1xxfA1 LYS 202 HG3 -0.71 -0.02 -0.33 -0.04 1.46 0.35 1xxfA1 LYS 202 HD2 -0.78 0.03 -0.13 -0.04 1.69 0.78 1xxfA1 LYS 202 HD3 -0.24 0.01 -0.07 -0.04 1.68 1.34 1xxfA1 LYS 202 HE2 -0.11 -0.04 -0.07 -0.04 2.99 2.72 1xxfA1 LYS 202 HE3 -0.21 -0.01 -0.15 -0.04 2.99 2.57 1xxfA1 HIS 202 H -0.31 0.66 0.22 -0.55 8.41 8.44 1xxfA1 HIS 202 HA -0.06 0.08 0.84 -0.75 4.63 4.73 1xxfA1 HIS 202 HB2 -0.01 -0.01 0.04 -0.04 3.26 3.25 1xxfA1 HIS 202 HB3 0.06 -0.04 -0.27 -0.04 3.20 2.90 1xxfA1 HIS 202 HD2 -0.13 0.01 -0.05 -0.04 6.97 6.75 1xxfA1 HIS 202 HE1 -0.15 -0.01 -0.04 -0.04 7.75 7.51 1xxfA1 ASN 202 H 0.02 0.17 0.14 -0.55 8.53 8.31 1xxfA1 ASN 202 HA 0.02 0.04 0.35 -0.75 4.76 4.42 1xxfA1 ASN 202 HB2 0.21 -0.05 -0.13 -0.04 2.88 2.86 1xxfA1 ASN 202 HB3 0.01 0.32 0.28 -0.04 2.79 3.35 1xxfA1 ASN 202 HD21 0.05 -0.01 0.05 -0.04 7.03 7.08 1xxfA1 ASN 202 HD22 0.10 0.02 0.05 -0.04 7.74 7.87 1xxfA1 GLU 202 H -0.10 0.02 -0.20 -0.55 8.60 7.77 1xxfA1 GLU 202 HA -0.12 -0.00 0.21 -0.75 4.29 3.61 1xxfA1 GLU 202 HB2 -0.03 0.29 -0.04 -0.04 2.09 2.27 1xxfA1 GLU 202 HB3 -0.03 0.00 0.12 -0.04 1.99 2.04 1xxfA1 GLU 202 HG2 -0.02 -0.06 -0.24 -0.04 2.34 1.98 1xxfA1 GLU 202 HG3 -0.01 0.03 -0.05 -0.04 2.34 2.26 1xxfA1 VAL 202 H -0.19 0.28 -0.75 -0.55 8.24 7.03 1xxfA1 VAL 202 HA -0.09 0.18 1.00 -0.75 4.13 4.46 1xxfA1 VAL 202 HB -0.11 0.03 0.01 -0.04 2.12 2.02 1xxfA1 VAL 202 HG13 -0.24 0.05 0.01 -0.04 0.97 0.75 1xxfA1 VAL 202 HG23 -0.04 0.06 -0.12 -0.04 0.95 0.80 1xxfA1 TRP 203 H 0.09 0.15 0.15 -0.55 7.97 7.81 1xxfA1 TRP 203 HA -0.06 0.15 0.61 -0.75 4.62 4.57 1xxfA1 TRP 203 HB2 -0.67 0.00 0.08 -0.04 3.23 2.60 1xxfA1 TRP 203 HB3 -0.35 -0.04 -0.04 -0.04 3.23 2.76 1xxfA1 TRP 203 HD1 0.14 0.03 0.03 -0.04 7.22 7.38 1xxfA1 TRP 203 HE1 0.03 0.05 -0.06 -0.04 10.20 10.18 1xxfA1 TRP 203 HE3 0.28 -0.11 -0.29 -0.04 7.59 7.44 1xxfA1 TRP 203 HZ2 -0.13 0.02 -0.08 -0.04 7.44 7.22 1xxfA1 TRP 203 HZ3 0.58 0.04 -0.21 -0.04 7.13 7.50 1xxfA1 TRP 203 HH2 -0.15 0.01 -0.13 -0.04 7.19 6.88 1xxfA1 HIS 204 H 0.16 0.20 0.32 -0.55 8.41 8.55 1xxfA1 HIS 204 HA -0.12 0.52 0.90 -0.75 4.63 5.18 1xxfA1 HIS 204 HB2 -0.07 -0.06 0.08 -0.04 3.26 3.17 1xxfA1 HIS 204 HB3 -0.02 -0.01 -0.10 -0.04 3.20 3.03 1xxfA1 HIS 204 HD2 0.06 0.06 -0.36 -0.04 6.97 6.68 1xxfA1 HIS 204 HE1 -0.62 0.07 -0.01 -0.04 7.75 7.14 1xxfA1 LEU 209 H -0.05 0.55 0.10 -0.55 8.37 8.42 1xxfA1 LEU 209 HA -0.05 0.03 0.57 -0.75 4.35 4.15 1xxfA1 LEU 209 HB2 -0.13 0.02 -0.04 -0.04 1.64 1.45 1xxfA1 LEU 209 HB3 -0.02 0.01 0.12 -0.04 1.64 1.71 1xxfA1 LEU 209 HG 0.03 -0.00 -0.21 -0.04 1.64 1.42 1xxfA1 LEU 209 HD13 0.02 -0.00 -0.00 -0.04 0.93 0.90 1xxfA1 LEU 209 HD23 0.03 0.01 -0.08 -0.04 0.89 0.82 1xxfA1 VAL 210 H -0.07 0.45 0.20 -0.55 8.24 8.27 1xxfA1 VAL 210 HA -0.01 0.09 0.82 -0.75 4.13 4.28 1xxfA1 VAL 210 HB -0.07 -0.04 0.04 -0.04 2.12 2.02 1xxfA1 VAL 210 HG13 -0.70 0.02 -0.08 -0.04 0.97 0.16 1xxfA1 VAL 210 HG23 -0.16 0.09 -0.08 -0.04 0.95 0.76 1xxfA1 GLY 211 H -0.05 0.23 0.18 -0.55 8.43 8.25 1xxfA1 GLY 211 HA2 0.07 0.53 1.01 -0.51 4.01 5.11 1xxfA1 GLY 211 HA3 -0.01 -0.02 0.18 -0.51 4.01 3.65 1xxfA1 ILE 212 H 0.17 0.11 0.22 -0.55 8.25 8.20 1xxfA1 ILE 212 HA 0.13 0.38 0.81 -0.75 4.18 4.74 1xxfA1 ILE 212 HB 0.05 -0.11 0.13 -0.04 1.89 1.92 1xxfA1 ILE 212 HG12 0.07 0.13 -0.19 -0.04 1.49 1.47 1xxfA1 ILE 212 HG13 0.07 -0.08 -0.46 -0.04 1.21 0.70 1xxfA1 ILE 212 HG23 0.04 0.08 -0.24 -0.04 0.93 0.77 1xxfA1 ILE 212 HD13 0.03 0.01 -0.13 -0.04 0.88 0.75 1xxfA1 THR 213 H 0.16 0.79 0.06 -0.55 8.28 8.74 1xxfA1 THR 213 HA -0.34 0.01 0.34 -0.75 4.39 3.64 1xxfA1 THR 213 HB 0.05 -0.04 0.12 -0.04 4.32 4.41 1xxfA1 THR 213 HG23 -0.10 -0.03 -0.36 -0.04 1.22 0.70 1xxfA1 SER 214 H -0.38 0.35 0.35 -0.55 8.46 8.24 1xxfA1 SER 214 HA 0.21 0.05 1.06 -0.75 4.49 5.06 1xxfA1 SER 214 HB2 0.08 0.03 -0.05 -0.04 3.95 3.97 1xxfA1 SER 214 HB3 -0.05 0.19 0.11 -0.04 3.93 4.14 1xxfA1 TRP 215 H -0.44 0.46 0.31 -0.55 7.97 7.75 1xxfA1 TRP 215 HA -0.17 0.13 0.56 -0.75 4.62 4.38 1xxfA1 TRP 215 HB2 -0.19 -0.11 0.17 -0.04 3.23 3.06 1xxfA1 TRP 215 HB3 -0.20 0.05 -0.15 -0.04 3.23 2.89 1xxfA1 TRP 215 HD1 -0.12 -0.14 -0.32 -0.04 7.22 6.60 1xxfA1 TRP 215 HE1 -0.15 0.08 -0.24 -0.04 10.20 9.85 1xxfA1 TRP 215 HE3 -0.28 -0.11 -0.09 -0.04 7.59 7.07 1xxfA1 TRP 215 HZ2 -0.28 0.09 -0.08 -0.04 7.44 7.13 1xxfA1 TRP 215 HZ3 -0.76 0.00 -0.11 -0.04 7.13 6.22 1xxfA1 TRP 215 HH2 -0.71 0.03 -0.12 -0.04 7.19 6.35 1xxfA1 GLY 216 H 0.44 0.19 0.13 -0.55 8.43 8.64 1xxfA1 GLY 216 HA2 -0.31 0.06 0.32 -0.51 4.01 3.57 1xxfA1 GLY 216 HA3 -0.13 0.19 0.62 -0.51 4.01 4.18 1xxfA1 GLU 217 H 0.32 0.24 0.05 -0.55 8.60 8.66 1xxfA1 GLU 217 HA 0.19 -0.01 0.64 -0.75 4.29 4.36 1xxfA1 GLU 217 HB2 0.46 -0.01 0.09 -0.04 2.09 2.58 1xxfA1 GLU 217 HB3 0.19 0.07 0.13 -0.04 1.99 2.34 1xxfA1 GLU 217 HG2 0.10 -0.02 -0.16 -0.04 2.34 2.22 1xxfA1 GLU 217 HG3 0.16 -0.04 0.02 -0.04 2.34 2.44 1xxfA1 GLY 218 H 0.08 0.08 0.16 -0.55 8.43 8.20 1xxfA1 GLY 218 HA2 0.05 -0.03 0.31 -0.51 4.01 3.83 1xxfA1 GLY 218 HA3 0.05 0.07 0.34 -0.51 4.01 3.97 1xxfA1 CYS 219 H 0.04 0.17 0.08 -0.55 8.50 8.24 1xxfA1 CYS 219 HA 0.02 0.25 0.84 -0.75 4.58 4.93 1xxfA1 CYS 219 HB2 0.05 -0.13 0.03 -0.04 2.97 2.88 1xxfA1 CYS 219 HB3 0.04 0.13 -0.20 -0.04 2.97 2.90 1xxfA1 ALA 220 H 0.02 0.21 -0.02 -0.55 8.40 8.07 1xxfA1 ALA 220 HA 0.04 0.11 0.14 -0.75 4.34 3.87 1xxfA1 ALA 220 HB3 0.04 -0.03 -0.40 -0.04 1.41 0.98 1xxfA1 GLN 221 H 0.03 0.12 -0.46 -0.55 8.47 7.61 1xxfA1 GLN 221 HA 0.02 0.08 0.49 -0.75 4.36 4.19 1xxfA1 GLN 221 HB2 0.02 0.13 -0.07 -0.04 2.15 2.19 1xxfA1 GLN 221 HB3 0.01 0.01 0.01 -0.04 2.02 2.01 1xxfA1 GLN 221 HG2 0.03 -0.13 -0.12 -0.04 2.40 2.15 1xxfA1 GLN 221 HG3 0.03 -0.01 -0.08 -0.04 2.39 2.28 1xxfA1 GLN 221 HE21 0.03 0.01 -0.01 -0.04 6.97 6.96 1xxfA1 GLN 221 HE22 0.03 -0.25 0.02 -0.04 7.69 7.45 1xxfA1 ARG 222 H 0.01 0.06 0.07 -0.55 8.46 8.05 1xxfA1 ARG 222 HA 0.01 0.04 0.12 -0.75 4.34 3.75 1xxfA1 ARG 222 HB2 -0.01 -0.05 0.06 -0.04 1.90 1.87 1xxfA1 ARG 222 HB3 -0.00 0.04 0.04 -0.04 1.80 1.84 1xxfA1 ARG 222 HG2 0.00 0.10 0.02 -0.04 1.67 1.76 1xxfA1 ARG 222 HG3 0.00 -0.03 0.05 -0.04 1.67 1.65 1xxfA1 ARG 222 HD2 -0.00 -0.03 0.02 -0.04 3.22 3.17 1xxfA1 ARG 222 HD3 -0.00 -0.03 0.02 -0.04 3.22 3.17 1xxfA1 GLU 223 H -0.00 0.81 0.32 -0.55 8.60 9.17 1xxfA1 GLU 223 HA -0.04 -0.07 0.35 -0.75 4.29 3.77 1xxfA1 GLU 223 HB2 -0.05 0.11 -0.09 -0.04 2.09 2.02 1xxfA1 GLU 223 HB3 -0.06 -0.03 0.22 -0.04 1.99 2.07 1xxfA1 GLU 223 HG2 -0.03 -0.04 0.01 -0.04 2.34 2.24 1xxfA1 GLU 223 HG3 -0.02 -0.04 0.10 -0.04 2.34 2.33 1xxfA1 ARG 224 H -0.03 0.25 -0.58 -0.55 8.46 7.55 1xxfA1 ARG 224 HA -0.25 0.17 0.77 -0.75 4.34 4.27 1xxfA1 ARG 224 HB2 -0.01 -0.03 -0.21 -0.04 1.90 1.61 1xxfA1 ARG 224 HB3 0.01 -0.02 0.05 -0.04 1.80 1.81 1xxfA1 ARG 224 HG2 -0.09 0.19 -0.44 -0.04 1.67 1.29 1xxfA1 ARG 224 HG3 -0.03 -0.13 -0.12 -0.04 1.67 1.35 1xxfA1 ARG 224 HD2 -0.14 -0.17 0.02 -0.04 3.22 2.89 1xxfA1 ARG 224 HD3 -0.48 0.15 0.13 -0.04 3.22 2.98 1xxfA1 PRO 225 HA 0.00 0.05 0.37 -0.51 4.44 4.35 1xxfA1 PRO 225 HB2 0.07 0.01 -0.12 -0.04 2.28 2.19 1xxfA1 PRO 225 HB3 -0.00 -0.03 -0.24 -0.04 2.02 1.71 1xxfA1 PRO 225 HG2 -0.00 -0.01 -0.16 -0.04 2.03 1.82 1xxfA1 PRO 225 HG3 -0.03 0.01 -0.24 -0.04 2.03 1.73 1xxfA1 PRO 225 HD2 -0.10 0.11 -0.02 -0.04 3.68 3.63 1xxfA1 PRO 225 HD3 -0.11 0.19 -0.49 -0.04 3.65 3.20 1xxfA1 GLY 226 H 0.01 0.55 0.40 -0.55 8.43 8.84 1xxfA1 GLY 226 HA2 -0.23 0.15 0.70 -0.51 4.01 4.13 1xxfA1 GLY 226 HA3 -0.14 -0.07 0.42 -0.51 4.01 3.71 1xxfA1 VAL 227 H -0.74 0.55 0.32 -0.55 8.24 7.82 1xxfA1 VAL 227 HA -0.35 0.33 1.11 -0.75 4.13 4.47 1xxfA1 VAL 227 HB -2.08 -0.18 -0.00 -0.04 2.12 -0.18 1xxfA1 VAL 227 HG13 -0.45 0.02 -0.12 -0.04 0.97 0.38 1xxfA1 VAL 227 HG23 -1.58 0.03 -0.23 -0.04 0.95 -0.87 1xxfA1 TYR 228 H 0.06 0.92 0.35 -0.55 8.29 9.08 1xxfA1 TYR 228 HA -0.08 0.26 1.02 -0.75 4.56 5.01 1xxfA1 TYR 228 HB2 -0.05 0.01 -0.13 -0.04 3.06 2.84 1xxfA1 TYR 228 HB3 -0.03 -0.22 -0.11 -0.04 2.98 2.58 1xxfA1 TYR 228 HD2 -0.08 0.07 -0.50 -0.04 7.15 6.60 1xxfA1 TYR 228 HE2 -0.08 0.05 -0.22 -0.04 6.85 6.56 1xxfA1 THR 229 H 0.11 0.48 0.34 -0.55 8.28 8.66 1xxfA1 THR 229 HA 0.08 0.14 0.68 -0.75 4.39 4.53 1xxfA1 THR 229 HB 0.03 -0.07 0.16 -0.04 4.32 4.40 1xxfA1 THR 229 HG23 -0.08 -0.01 -0.27 -0.04 1.22 0.82 1xxfA1 ASN 230 H 0.13 0.70 0.26 -0.55 8.53 9.07 1xxfA1 ASN 230 HA 0.09 0.16 0.48 -0.75 4.76 4.73 1xxfA1 ASN 230 HB2 0.06 0.01 -0.48 -0.04 2.88 2.43 1xxfA1 ASN 230 HB3 0.06 -0.10 0.13 -0.04 2.79 2.84 1xxfA1 ASN 230 HD21 0.05 -0.01 0.03 -0.04 7.03 7.07 1xxfA1 ASN 230 HD22 0.04 0.42 0.03 -0.04 7.74 8.19 1xxfA1 VAL 231 H 0.11 0.70 0.34 -0.55 8.24 8.84 1xxfA1 VAL 231 HA 0.24 -0.02 0.18 -0.75 4.13 3.77 1xxfA1 VAL 231 HB 0.09 0.05 0.15 -0.04 2.12 2.37 1xxfA1 VAL 231 HG13 0.12 -0.02 -0.13 -0.04 0.97 0.89 1xxfA1 VAL 231 HG23 0.07 0.06 -0.37 -0.04 0.95 0.67 1xxfA1 VAL 232 H 0.10 0.22 -0.13 -0.55 8.24 7.88 1xxfA1 VAL 232 HA 0.09 0.02 0.26 -0.75 4.13 3.74 1xxfA1 VAL 232 HB 0.05 0.06 -0.04 -0.04 2.12 2.16 1xxfA1 VAL 232 HG13 0.04 -0.01 -0.24 -0.04 0.97 0.71 1xxfA1 VAL 232 HG23 0.11 0.03 0.02 -0.04 0.95 1.06 1xxfA1 GLU 233 H 0.01 0.47 -0.38 -0.55 8.60 8.16 1xxfA1 GLU 233 HA -0.10 0.05 0.46 -0.75 4.29 3.94 1xxfA1 GLU 233 HB2 -0.46 0.17 0.10 -0.04 2.09 1.86 1xxfA1 GLU 233 HB3 -0.42 -0.09 0.14 -0.04 1.99 1.59 1xxfA1 GLU 233 HG2 -0.04 -0.01 0.03 -0.04 2.34 2.28 1xxfA1 GLU 233 HG3 -0.09 0.02 -0.01 -0.04 2.34 2.23 1xxfA1 TYR 234 H 0.16 0.83 -0.32 -0.55 8.29 8.41 1xxfA1 TYR 234 HA 0.12 0.14 0.93 -0.75 4.56 5.00 1xxfA1 TYR 234 HB2 0.09 0.13 -0.03 -0.04 3.06 3.21 1xxfA1 TYR 234 HB3 0.13 -0.11 0.08 -0.04 2.98 3.04 1xxfA1 TYR 234 HD2 -0.25 0.06 -0.13 -0.04 7.15 6.79 1xxfA1 TYR 234 HE2 -0.30 0.02 -0.08 -0.04 6.85 6.45 1xxfA1 VAL 235 H 0.14 0.42 -0.05 -0.55 8.24 8.20 1xxfA1 VAL 235 HA 0.15 0.06 0.36 -0.75 4.13 3.95 1xxfA1 VAL 235 HB 0.08 0.02 0.11 -0.04 2.12 2.29 1xxfA1 VAL 235 HG13 0.06 -0.02 -0.11 -0.04 0.97 0.86 1xxfA1 VAL 235 HG23 0.10 0.03 -0.05 -0.04 0.95 0.99 1xxfA1 ASP 236 H 0.12 0.17 -0.18 -0.55 8.40 7.97 1xxfA1 ASP 236 HA 0.06 0.09 0.42 -0.75 4.63 4.44 1xxfA1 ASP 236 HB2 0.11 0.01 0.04 -0.04 2.71 2.83 1xxfA1 ASP 236 HB3 0.09 0.05 -0.07 -0.04 2.70 2.73 1xxfA1 TRP 237 H 0.37 0.12 -0.31 -0.55 7.97 7.61 1xxfA1 TRP 237 HA 0.05 0.05 0.41 -0.75 4.62 4.38 1xxfA1 TRP 237 HB2 0.20 -0.03 0.10 -0.04 3.23 3.46 1xxfA1 TRP 237 HB3 0.22 0.22 0.15 -0.04 3.23 3.78 1xxfA1 TRP 237 HD1 0.07 0.01 0.02 -0.04 7.22 7.29 1xxfA1 TRP 237 HE1 -0.09 -0.03 -0.00 -0.04 10.20 10.04 1xxfA1 TRP 237 HE3 0.12 0.09 -0.18 -0.04 7.59 7.58 1xxfA1 TRP 237 HZ2 0.05 0.01 -0.26 -0.04 7.44 7.20 1xxfA1 TRP 237 HZ3 0.03 0.00 -0.20 -0.04 7.13 6.92 1xxfA1 TRP 237 HH2 0.05 0.07 -0.14 -0.04 7.19 7.14 1xxfA1 ILE 238 H 0.35 0.63 -0.11 -0.55 8.25 8.58 1xxfA1 ILE 238 HA -0.23 0.00 0.35 -0.75 4.18 3.55 1xxfA1 ILE 238 HB 0.12 0.11 0.14 -0.04 1.89 2.22 1xxfA1 ILE 238 HG12 0.27 -0.04 -0.07 -0.04 1.49 1.61 1xxfA1 ILE 238 HG13 0.62 0.03 -0.06 -0.04 1.21 1.76 1xxfA1 ILE 238 HG23 -0.06 -0.01 -0.21 -0.04 0.93 0.61 1xxfA1 ILE 238 HD13 0.21 -0.02 -0.18 -0.04 0.88 0.85 1xxfA1 LEU 239 H -0.02 0.60 -0.05 -0.55 8.37 8.35 1xxfA1 LEU 239 HA -0.17 0.02 0.29 -0.75 4.35 3.73 1xxfA1 LEU 239 HB2 -0.04 0.06 0.09 -0.04 1.64 1.72 1xxfA1 LEU 239 HB3 -0.06 -0.04 0.03 -0.04 1.64 1.53 1xxfA1 LEU 239 HG -0.00 0.23 0.12 -0.04 1.64 1.94 1xxfA1 LEU 239 HD13 0.00 -0.03 -0.02 -0.04 0.93 0.84 1xxfA1 LEU 239 HD23 -0.05 -0.01 -0.02 -0.04 0.89 0.76 1xxfA1 GLU 240 H -0.15 0.31 -0.55 -0.55 8.60 7.67 1xxfA1 GLU 240 HA -0.14 0.02 0.46 -0.75 4.29 3.88 1xxfA1 GLU 240 HB2 -0.09 0.20 0.19 -0.04 2.09 2.35 1xxfA1 GLU 240 HB3 -0.25 0.02 0.07 -0.04 1.99 1.80 1xxfA1 GLU 240 HG2 -0.06 -0.03 0.03 -0.04 2.34 2.23 1xxfA1 GLU 240 HG3 -0.04 -0.06 -0.00 -0.04 2.34 2.20 1xxfA1 LYS 241 H -0.55 0.58 0.03 -0.55 8.42 7.91 1xxfA1 LYS 241 HA -0.37 0.05 0.44 -0.75 4.32 3.68 1xxfA1 LYS 241 HB2 -0.88 0.05 0.09 -0.04 1.87 1.09 1xxfA1 LYS 241 HB3 -0.55 -0.06 0.00 -0.04 1.79 1.13 1xxfA1 LYS 241 HG2 -1.44 0.12 0.05 -0.04 1.46 0.16 1xxfA1 LYS 241 HG3 -1.59 -0.09 -0.05 -0.04 1.46 -0.32 1xxfA1 LYS 241 HD2 -0.29 -0.01 0.00 -0.04 1.69 1.35 1xxfA1 LYS 241 HD3 -0.36 0.04 -0.05 -0.04 1.68 1.27 1xxfA1 LYS 241 HE2 -0.31 -0.03 -0.02 -0.04 2.99 2.58 1xxfA1 LYS 241 HE3 -0.06 -0.04 -0.05 -0.04 2.99 2.79 1xxfA1 THR 242 H -0.59 0.49 -0.30 -0.55 8.28 7.32 1xxfA1 THR 242 HA -1.74 0.19 0.82 -0.75 4.39 2.91 1xxfA1 THR 242 HB -2.49 -0.10 0.05 -0.04 4.32 1.74 1xxfA1 THR 242 HG23 -1.25 0.01 -0.15 -0.04 1.22 -0.22 1xxfA1 GLN 243 H -0.30 0.30 -0.46 -0.55 8.47 7.46 1xxfA1 GLN 243 HA -0.13 -0.04 0.43 -0.75 4.36 3.87 1xxfA1 GLN 243 HB2 -0.07 -0.12 0.10 -0.04 2.15 2.01 1xxfA1 GLN 243 HB3 -0.13 0.22 0.24 -0.04 2.02 2.31 1xxfA1 GLN 243 HG2 -0.10 0.24 0.08 -0.04 2.40 2.58 1xxfA1 GLN 243 HG3 -0.05 -0.10 -0.37 -0.04 2.39 1.84 1xxfA1 GLN 243 HE21 -0.04 -0.07 -0.01 -0.04 6.97 6.81 1xxfA1 GLN 243 HE22 -0.06 0.06 0.02 -0.04 7.69 7.67 1xxfA1 ALA 244 H -0.02 0.08 0.09 -0.55 8.40 8.00 1xxfA1 ALA 244 HA 0.08 0.12 0.16 -0.75 4.34 3.94 1xxfA1 ALA 244 HB3 0.02 0.00 0.08 -0.04 1.41 1.48