============================================================================= 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 23.940 52.610 -24.272 -99.200 -91.000 TRP6 12 1.020 24.843 50.506 -23.711 -99.200 -91.000 TRP 14 1.040 18.526 48.511 -23.458 -99.200 -91.000 TRP6 14 1.020 20.072 47.750 -25.063 -99.200 -91.000 HIS 19 0.900 11.534 64.111 -19.782 -99.200 -91.000 HIS 27 0.900 15.775 61.436 -16.473 -99.200 -91.000 TRP 38 1.040 3.700 45.343 -21.649 -99.200 -91.000 TRP6 38 1.020 2.376 45.756 -19.739 -99.200 -91.000 HIS 44 0.900 13.811 54.179 -6.387 -99.200 -91.000 PHE 46 1.000 6.672 55.177 -11.856 -99.200 -91.000 TYR 47 0.840 7.212 59.720 -1.630 -99.200 -91.000 TYR 58 0.840 9.734 62.992 -24.131 -99.200 -91.000 PHE 73 1.000 4.141 62.877 -25.269 -99.200 -91.000 PHE 74 1.000 5.998 55.126 -27.904 -99.200 -91.000 HIS 82 0.900 6.894 42.501 -6.111 -99.200 -91.000 TYR 85 0.840 8.505 50.327 -3.652 -99.200 -91.000 TYR 92 0.840 10.275 42.357 -2.019 -99.200 -91.000 TYR 105 0.840 9.734 46.047 -30.554 -99.200 -91.000 TYR 124 0.840 24.723 38.331 -16.526 -99.200 -91.000 TRP 128 1.040 29.115 48.157 -21.122 -99.200 -91.000 TRP6 128 1.020 30.620 49.924 -21.568 -99.200 -91.000 TRP 132 1.040 19.933 61.362 -20.709 -99.200 -91.000 TRP6 132 1.020 18.444 59.617 -21.260 -99.200 -91.000 TYR 134 0.840 22.062 65.186 -9.800 -99.200 -91.000 TYR 162 0.840 26.026 49.025 0.273 -99.200 -91.000 HIS 165 0.900 22.627 50.177 4.370 -99.200 -91.000 HIS 169 0.900 19.375 35.062 -5.186 -99.200 -91.000 TYR 176 0.840 35.019 49.791 -12.379 -99.200 -91.000 HIS 196 0.900 26.607 35.247 -20.878 -99.200 -91.000 TRP 200 1.040 23.627 44.599 -25.683 -99.200 -91.000 TRP6 200 1.020 25.223 45.525 -24.198 -99.200 -91.000 HIS 201 0.900 20.192 38.069 -21.934 -99.200 -91.000 TRP 208 1.040 19.346 50.430 -2.649 -99.200 -91.000 TRP6 208 1.020 20.846 50.027 -0.862 -99.200 -91.000 TYR 221 0.840 23.080 48.829 -10.537 -99.200 -91.000 TYR 227 0.840 11.781 41.162 -8.200 -99.200 -91.000 TRP 230 1.040 5.216 40.994 -10.362 -99.200 -91.000 TRP6 230 1.020 6.008 43.052 -11.199 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xxfB1 ILE 16 HA 0.02 -0.08 0.14 -0.75 4.18 3.51 1xxfB1 ILE 16 HB -0.03 -0.03 -0.15 -0.04 1.89 1.64 1xxfB1 ILE 16 HG12 -0.12 0.04 -0.27 -0.04 1.49 1.10 1xxfB1 ILE 16 HG13 -0.04 0.12 -0.31 -0.04 1.21 0.94 1xxfB1 ILE 16 HG23 0.01 -0.04 -0.48 -0.04 0.93 0.38 1xxfB1 ILE 16 HD13 -0.03 -0.05 -0.31 -0.04 0.88 0.44 1xxfB1 VAL 17 H 0.03 0.73 0.16 -0.55 8.24 8.62 1xxfB1 VAL 17 HA 0.03 0.17 0.97 -0.75 4.13 4.54 1xxfB1 VAL 17 HB 0.05 -0.07 -0.43 -0.04 2.12 1.63 1xxfB1 VAL 17 HG13 0.03 0.02 -0.33 -0.04 0.97 0.65 1xxfB1 VAL 17 HG23 0.02 0.13 -0.11 -0.04 0.95 0.96 1xxfB1 GLY 18 H 0.01 0.16 0.21 -0.55 8.43 8.27 1xxfB1 GLY 18 HA2 -0.01 -0.03 0.39 -0.51 4.01 3.85 1xxfB1 GLY 18 HA3 -0.01 0.25 0.63 -0.51 4.01 4.36 1xxfB1 GLY 19 H 0.02 0.04 -0.32 -0.55 8.43 7.62 1xxfB1 GLY 19 HA2 0.06 0.15 0.80 -0.51 4.01 4.51 1xxfB1 GLY 19 HA3 0.04 0.05 0.22 -0.51 4.01 3.81 1xxfB1 THR 20 H 0.10 0.45 0.35 -0.55 8.28 8.62 1xxfB1 THR 20 HA 0.05 0.14 0.86 -0.75 4.39 4.68 1xxfB1 THR 20 HB 0.07 -0.04 0.10 -0.04 4.32 4.40 1xxfB1 THR 20 HG23 0.08 0.02 -0.20 -0.04 1.22 1.08 1xxfB1 ALA 21 H 0.04 0.08 0.13 -0.55 8.40 8.10 1xxfB1 ALA 21 HA 0.02 0.08 0.34 -0.75 4.34 4.03 1xxfB1 ALA 21 HB3 0.03 0.00 0.09 -0.04 1.41 1.49 1xxfB1 SER 22 H 0.02 0.36 0.21 -0.55 8.46 8.50 1xxfB1 SER 22 HA 0.08 0.10 0.66 -0.75 4.49 4.57 1xxfB1 SER 22 HB2 0.03 0.06 0.07 -0.04 3.95 4.06 1xxfB1 SER 22 HB3 0.12 -0.15 0.09 -0.04 3.93 3.95 1xxfB1 VAL 23 H -0.09 0.15 0.13 -0.55 8.24 7.88 1xxfB1 VAL 23 HA -0.03 0.19 0.89 -0.75 4.13 4.42 1xxfB1 VAL 23 HB -0.14 -0.02 0.01 -0.04 2.12 1.93 1xxfB1 VAL 23 HG13 -0.10 -0.02 -0.26 -0.04 0.97 0.54 1xxfB1 VAL 23 HG23 -0.05 0.02 -0.11 -0.04 0.95 0.77 1xxfB1 ARG 24 H -0.03 0.15 0.09 -0.55 8.46 8.12 1xxfB1 ARG 24 HA -0.03 0.00 0.39 -0.75 4.34 3.95 1xxfB1 ARG 24 HB2 -0.00 -0.02 0.12 -0.04 1.90 1.96 1xxfB1 ARG 24 HB3 -0.03 0.01 0.16 -0.04 1.80 1.90 1xxfB1 ARG 24 HG2 -0.02 0.02 -0.16 -0.04 1.67 1.46 1xxfB1 ARG 24 HG3 -0.01 0.03 -0.05 -0.04 1.67 1.60 1xxfB1 ARG 24 HD2 -0.00 -0.02 0.02 -0.04 3.22 3.18 1xxfB1 ARG 24 HD3 0.00 0.02 -0.01 -0.04 3.22 3.19 1xxfB1 GLY 25 H -0.08 0.12 0.17 -0.55 8.43 8.09 1xxfB1 GLY 25 HA2 -0.12 0.06 0.35 -0.51 4.01 3.79 1xxfB1 GLY 25 HA3 -0.11 0.16 0.67 -0.51 4.01 4.22 1xxfB1 GLU 26 H -0.28 0.52 -0.02 -0.55 8.60 8.28 1xxfB1 GLU 26 HA -0.61 0.11 0.45 -0.75 4.29 3.49 1xxfB1 GLU 26 HB2 -0.42 -0.02 0.09 -0.04 2.09 1.70 1xxfB1 GLU 26 HB3 -0.66 -0.04 0.12 -0.04 1.99 1.38 1xxfB1 GLU 26 HG2 -2.27 0.00 -0.13 -0.04 2.34 -0.10 1xxfB1 GLU 26 HG3 -0.89 0.02 0.04 -0.04 2.34 1.47 1xxfB1 TRP 27 H -0.39 0.09 -0.15 -0.55 7.97 6.97 1xxfB1 TRP 27 HA -1.59 0.19 0.79 -0.75 4.62 3.26 1xxfB1 TRP 27 HB2 -0.59 0.04 0.19 -0.04 3.23 2.83 1xxfB1 TRP 27 HB3 -1.09 -0.04 0.12 -0.04 3.23 2.18 1xxfB1 TRP 27 HD1 -0.35 0.02 -0.06 -0.04 7.22 6.79 1xxfB1 TRP 27 HE1 -0.27 0.02 -0.10 -0.04 10.20 9.80 1xxfB1 TRP 27 HE3 -0.96 -0.04 0.01 -0.04 7.59 6.57 1xxfB1 TRP 27 HZ2 -0.61 -0.01 -0.11 -0.04 7.44 6.67 1xxfB1 TRP 27 HZ3 -1.45 -0.05 -0.07 -0.04 7.13 5.52 1xxfB1 TRP 27 HH2 -0.80 -0.02 -0.11 -0.04 7.19 6.22 1xxfB1 PRO 28 HA -0.11 0.19 0.34 -0.51 4.44 4.35 1xxfB1 PRO 28 HB2 0.03 -0.17 -0.26 -0.04 2.28 1.84 1xxfB1 PRO 28 HB3 -0.07 0.16 -0.25 -0.04 2.02 1.82 1xxfB1 PRO 28 HG2 0.22 -0.01 -0.03 -0.04 2.03 2.17 1xxfB1 PRO 28 HG3 -0.03 0.13 -0.05 -0.04 2.03 2.04 1xxfB1 PRO 28 HD2 -1.10 0.12 -0.01 -0.04 3.68 2.65 1xxfB1 PRO 28 HD3 -0.47 0.38 -0.51 -0.04 3.65 3.01 1xxfB1 TRP 29 H -0.37 0.05 -0.19 -0.55 7.97 6.91 1xxfB1 TRP 29 HA 0.03 0.13 0.60 -0.75 4.62 4.63 1xxfB1 TRP 29 HB2 0.03 -0.12 0.25 -0.04 3.23 3.35 1xxfB1 TRP 29 HB3 -0.01 0.21 0.15 -0.04 3.23 3.54 1xxfB1 TRP 29 HD1 0.03 -0.01 -0.14 -0.04 7.22 7.07 1xxfB1 TRP 29 HE1 -0.02 -0.03 -0.04 -0.04 10.20 10.07 1xxfB1 TRP 29 HE3 -0.08 0.09 -0.08 -0.04 7.59 7.48 1xxfB1 TRP 29 HZ2 -0.21 -0.03 -0.02 -0.04 7.44 7.13 1xxfB1 TRP 29 HZ3 -0.31 0.06 -0.00 -0.04 7.13 6.84 1xxfB1 TRP 29 HH2 -1.86 0.02 0.01 -0.04 7.19 5.32 1xxfB1 GLN 30 H -0.55 0.13 -0.32 -0.55 8.47 7.17 1xxfB1 GLN 30 HA 0.07 0.10 0.62 -0.75 4.36 4.40 1xxfB1 GLN 30 HB2 -0.32 -0.13 0.15 -0.04 2.15 1.80 1xxfB1 GLN 30 HB3 -0.17 0.25 0.21 -0.04 2.02 2.27 1xxfB1 GLN 30 HG2 -0.38 -0.06 -0.04 -0.04 2.40 1.87 1xxfB1 GLN 30 HG3 0.11 0.08 -0.28 -0.04 2.39 2.26 1xxfB1 GLN 30 HE21 0.05 -0.08 0.17 -0.04 6.97 7.07 1xxfB1 GLN 30 HE22 0.24 0.36 0.23 -0.04 7.69 8.48 1xxfB1 VAL 31 H 0.22 0.48 0.47 -0.55 8.24 8.87 1xxfB1 VAL 31 HA 0.28 0.23 0.90 -0.75 4.13 4.78 1xxfB1 VAL 31 HB 0.23 -0.01 -0.11 -0.04 2.12 2.19 1xxfB1 VAL 31 HG13 0.19 0.02 -0.27 -0.04 0.97 0.87 1xxfB1 VAL 31 HG23 0.22 0.04 -0.35 -0.04 0.95 0.82 1xxfB1 THR 32 H 0.23 0.48 0.25 -0.55 8.28 8.69 1xxfB1 THR 32 HA 0.45 0.20 1.08 -0.75 4.39 5.36 1xxfB1 THR 32 HB -1.00 -0.00 -0.01 -0.04 4.32 3.26 1xxfB1 THR 32 HG23 -0.25 0.01 0.10 -0.04 1.22 1.04 1xxfB1 LEU 33 H 0.31 0.91 0.35 -0.55 8.37 9.40 1xxfB1 LEU 33 HA 0.24 0.15 0.81 -0.75 4.35 4.80 1xxfB1 LEU 33 HB2 0.17 -0.01 -0.14 -0.04 1.64 1.62 1xxfB1 LEU 33 HB3 0.06 -0.11 0.10 -0.04 1.64 1.66 1xxfB1 LEU 33 HG 0.06 0.00 -0.22 -0.04 1.64 1.44 1xxfB1 LEU 33 HD13 0.18 -0.01 -0.06 -0.04 0.93 1.01 1xxfB1 LEU 33 HD23 0.18 -0.02 -0.18 -0.04 0.89 0.84 1xxfB1 HIS 34 H 0.27 0.64 0.42 -0.55 8.41 9.19 1xxfB1 HIS 34 HA 0.00 0.20 1.10 -0.75 4.63 5.18 1xxfB1 HIS 34 HB2 0.18 0.07 0.08 -0.04 3.26 3.55 1xxfB1 HIS 34 HB3 0.02 0.02 0.00 -0.04 3.20 3.20 1xxfB1 HIS 34 HD2 0.09 -0.09 -0.96 -0.04 6.97 5.97 1xxfB1 HIS 34 HE1 -0.34 0.05 -0.08 -0.04 7.75 7.33 1xxfB1 THR 35 H -0.01 0.33 0.38 -0.55 8.28 8.43 1xxfB1 THR 35 HA 0.04 0.51 1.03 -0.75 4.39 5.21 1xxfB1 THR 35 HB -0.01 -0.03 0.04 -0.04 4.32 4.29 1xxfB1 THR 35 HG23 0.02 0.01 -0.08 -0.04 1.22 1.12 1xxfB1 THR 36 H 0.01 0.39 0.10 -0.55 8.28 8.23 1xxfB1 THR 36 HA -0.00 0.10 0.54 -0.75 4.39 4.28 1xxfB1 THR 36 HB -0.01 -0.02 0.10 -0.04 4.32 4.36 1xxfB1 THR 36 HG23 -0.03 0.00 -0.23 -0.04 1.22 0.92 1xxfB1 SER 37 H -0.01 0.33 -0.47 -0.55 8.46 7.77 1xxfB1 SER 37 HA -0.00 0.18 0.26 -0.75 4.49 4.17 1xxfB1 SER 37 HB2 0.01 -0.06 -0.06 -0.04 3.95 3.80 1xxfB1 SER 37 HB3 0.00 -0.01 -0.00 -0.04 3.93 3.88 1xxfB1 PRO 37 HA -0.01 0.08 0.36 -0.51 4.44 4.36 1xxfB1 PRO 37 HB2 -0.01 0.01 0.04 -0.04 2.28 2.27 1xxfB1 PRO 37 HB3 -0.01 0.02 0.06 -0.04 2.02 2.05 1xxfB1 PRO 37 HG2 -0.02 0.02 0.09 -0.04 2.03 2.08 1xxfB1 PRO 37 HG3 -0.01 0.02 0.06 -0.04 2.03 2.06 1xxfB1 PRO 37 HD2 -0.02 0.04 0.27 -0.04 3.68 3.93 1xxfB1 PRO 37 HD3 -0.02 0.16 0.30 -0.04 3.65 4.05 1xxfB1 THR 37 H -0.02 0.21 -0.09 -0.55 8.28 7.83 1xxfB1 THR 37 HA -0.01 0.23 0.82 -0.75 4.39 4.68 1xxfB1 THR 37 HB -0.01 -0.01 -0.06 -0.04 4.32 4.20 1xxfB1 THR 37 HG23 -0.02 -0.01 -0.11 -0.04 1.22 1.04 1xxfB1 GLN 37 H -0.01 0.08 0.13 -0.55 8.47 8.12 1xxfB1 GLN 37 HA -0.01 0.78 0.88 -0.75 4.36 5.26 1xxfB1 GLN 37 HB2 0.00 -0.05 0.12 -0.04 2.15 2.18 1xxfB1 GLN 37 HB3 0.00 -0.04 0.08 -0.04 2.02 2.02 1xxfB1 GLN 37 HG2 0.18 -0.04 -0.10 -0.04 2.40 2.40 1xxfB1 GLN 37 HG3 0.06 0.07 -0.08 -0.04 2.39 2.40 1xxfB1 GLN 37 HE21 -0.00 0.04 -0.14 -0.04 6.97 6.82 1xxfB1 GLN 37 HE22 0.01 0.00 -0.11 -0.04 7.69 7.55 1xxfB1 ARG 37 H -0.11 0.31 0.37 -0.55 8.46 8.48 1xxfB1 ARG 37 HA -0.20 0.04 0.51 -0.75 4.34 3.95 1xxfB1 ARG 37 HB2 -0.10 -0.01 0.04 -0.04 1.90 1.80 1xxfB1 ARG 37 HB3 -0.07 0.08 -0.28 -0.04 1.80 1.49 1xxfB1 ARG 37 HG2 -0.08 0.10 -0.14 -0.04 1.67 1.51 1xxfB1 ARG 37 HG3 -0.13 0.03 -0.32 -0.04 1.67 1.21 1xxfB1 ARG 37 HD2 -0.06 0.00 -0.08 -0.04 3.22 3.05 1xxfB1 ARG 37 HD3 -0.05 -0.06 -0.13 -0.04 3.22 2.94 1xxfB1 HIS 38 H -0.26 0.11 0.13 -0.55 8.41 7.85 1xxfB1 HIS 38 HA -0.72 0.11 0.50 -0.75 4.63 3.76 1xxfB1 HIS 38 HB2 -0.31 -0.00 0.09 -0.04 3.26 3.00 1xxfB1 HIS 38 HB3 -0.15 -0.04 0.15 -0.04 3.20 3.11 1xxfB1 HIS 38 HD2 0.09 -0.05 -0.13 -0.04 6.97 6.84 1xxfB1 HIS 38 HE1 0.28 0.08 -0.30 -0.04 7.75 7.77 1xxfB1 LEU 39 H -0.31 0.77 0.52 -0.55 8.37 8.80 1xxfB1 LEU 39 HA -0.26 0.10 0.82 -0.75 4.35 4.26 1xxfB1 LEU 39 HB2 -0.15 0.01 -0.04 -0.04 1.64 1.41 1xxfB1 LEU 39 HB3 -0.15 0.03 -0.03 -0.04 1.64 1.45 1xxfB1 LEU 39 HG -0.28 -0.06 -0.29 -0.04 1.64 0.97 1xxfB1 LEU 39 HD13 -0.16 0.02 0.03 -0.04 0.93 0.78 1xxfB1 LEU 39 HD23 -0.16 0.03 -0.16 -0.04 0.89 0.56 1xxfB1 CYS 40 H -0.26 0.37 0.31 -0.55 8.50 8.37 1xxfB1 CYS 40 HA -0.21 0.14 0.70 -0.75 4.58 4.46 1xxfB1 CYS 40 HB2 -0.21 -0.07 -0.11 -0.04 2.97 2.54 1xxfB1 CYS 40 HB3 -0.09 0.18 0.05 -0.04 2.97 3.07 1xxfB1 GLY 41 H 0.09 0.78 0.34 -0.55 8.43 9.09 1xxfB1 GLY 41 HA2 0.38 0.22 0.97 -0.51 4.01 5.08 1xxfB1 GLY 41 HA3 0.22 0.00 0.35 -0.51 4.01 4.07 1xxfB1 GLY 42 H 0.22 0.42 0.35 -0.55 8.43 8.88 1xxfB1 GLY 42 HA2 0.16 0.27 0.62 -0.51 4.01 4.55 1xxfB1 GLY 42 HA3 0.19 -0.04 0.22 -0.51 4.01 3.87 1xxfB1 SER 43 H 0.18 0.59 0.30 -0.55 8.46 8.98 1xxfB1 SER 43 HA 0.29 0.36 1.03 -0.75 4.49 5.42 1xxfB1 SER 43 HB2 0.17 -0.07 0.04 -0.04 3.95 4.05 1xxfB1 SER 43 HB3 0.30 -0.02 0.01 -0.04 3.93 4.17 1xxfB1 ILE 44 H 0.29 0.54 0.32 -0.55 8.25 8.85 1xxfB1 ILE 44 HA 0.16 0.17 0.73 -0.75 4.18 4.48 1xxfB1 ILE 44 HB 0.19 0.02 -0.00 -0.04 1.89 2.05 1xxfB1 ILE 44 HG12 0.13 -0.02 -0.07 -0.04 1.49 1.48 1xxfB1 ILE 44 HG13 0.19 0.28 0.06 -0.04 1.21 1.70 1xxfB1 ILE 44 HG23 0.12 -0.01 -0.15 -0.04 0.93 0.85 1xxfB1 ILE 44 HD13 0.14 -0.00 -0.11 -0.04 0.88 0.87 1xxfB1 ILE 45 H 0.17 0.35 0.40 -0.55 8.25 8.62 1xxfB1 ILE 45 HA 0.05 0.24 0.88 -0.75 4.18 4.60 1xxfB1 ILE 45 HB 0.05 -0.01 0.12 -0.04 1.89 2.01 1xxfB1 ILE 45 HG12 0.18 0.03 -0.17 -0.04 1.49 1.49 1xxfB1 ILE 45 HG13 0.13 0.01 -0.45 -0.04 1.21 0.86 1xxfB1 ILE 45 HG23 0.08 0.05 -0.21 -0.04 0.93 0.81 1xxfB1 ILE 45 HD13 0.03 -0.01 -0.12 -0.04 0.88 0.74 1xxfB1 GLY 46 H 0.21 0.26 0.34 -0.55 8.43 8.69 1xxfB1 GLY 46 HA2 0.25 0.16 0.54 -0.51 4.01 4.46 1xxfB1 GLY 46 HA3 0.36 0.07 0.36 -0.51 4.01 4.29 1xxfB1 ASN 47 H 0.21 0.22 0.17 -0.55 8.53 8.58 1xxfB1 ASN 47 HA 0.03 0.13 0.46 -0.75 4.76 4.62 1xxfB1 ASN 47 HB2 -0.13 -0.03 0.13 -0.04 2.88 2.81 1xxfB1 ASN 47 HB3 -0.15 0.05 0.18 -0.04 2.79 2.82 1xxfB1 ASN 47 HD21 0.03 0.06 -0.03 -0.04 7.03 7.06 1xxfB1 ASN 47 HD22 -0.05 -0.02 -0.04 -0.04 7.74 7.59 1xxfB1 GLN 48 H 0.04 0.03 -0.43 -0.55 8.47 7.55 1xxfB1 GLN 48 HA -0.29 0.21 0.62 -0.75 4.36 4.14 1xxfB1 GLN 48 HB2 -0.48 0.03 0.17 -0.04 2.15 1.83 1xxfB1 GLN 48 HB3 -0.26 0.07 -0.20 -0.04 2.02 1.59 1xxfB1 GLN 48 HG2 -0.18 -0.12 -0.13 -0.04 2.40 1.93 1xxfB1 GLN 48 HG3 -1.00 0.02 -0.05 -0.04 2.39 1.32 1xxfB1 GLN 48 HE21 -0.07 0.01 -0.05 -0.04 6.97 6.82 1xxfB1 GLN 48 HE22 0.02 -0.00 -0.05 -0.04 7.69 7.63 1xxfB1 TRP 51 H 0.10 0.44 0.00 -0.55 7.97 7.97 1xxfB1 TRP 51 HA -0.01 0.45 1.09 -0.75 4.62 5.39 1xxfB1 TRP 51 HB2 0.02 -0.14 -0.02 -0.04 3.23 3.05 1xxfB1 TRP 51 HB3 0.01 0.01 -0.09 -0.04 3.23 3.12 1xxfB1 TRP 51 HD1 -0.01 -0.23 -0.13 -0.04 7.22 6.81 1xxfB1 TRP 51 HE1 -0.03 0.10 0.01 -0.04 10.20 10.24 1xxfB1 TRP 51 HE3 -0.03 -0.11 -0.18 -0.04 7.59 7.22 1xxfB1 TRP 51 HZ2 -0.05 0.04 0.00 -0.04 7.44 7.39 1xxfB1 TRP 51 HZ3 -0.08 -0.07 -0.18 -0.04 7.13 6.76 1xxfB1 TRP 51 HH2 -0.08 0.09 0.00 -0.04 7.19 7.16 1xxfB1 ILE 52 H 0.28 0.31 0.25 -0.55 8.25 8.55 1xxfB1 ILE 52 HA 0.19 0.28 1.10 -0.75 4.18 4.99 1xxfB1 ILE 52 HB 0.15 -0.05 0.04 -0.04 1.89 2.00 1xxfB1 ILE 52 HG12 0.06 -0.06 -0.48 -0.04 1.49 0.97 1xxfB1 ILE 52 HG13 0.11 -0.02 -0.24 -0.04 1.21 1.02 1xxfB1 ILE 52 HG23 0.18 0.03 -0.30 -0.04 0.93 0.79 1xxfB1 ILE 52 HD13 0.12 0.07 -0.15 -0.04 0.88 0.87 1xxfB1 LEU 53 H 0.17 0.41 0.26 -0.55 8.37 8.67 1xxfB1 LEU 53 HA 0.18 0.19 0.80 -0.75 4.35 4.77 1xxfB1 LEU 53 HB2 0.14 -0.04 0.09 -0.04 1.64 1.79 1xxfB1 LEU 53 HB3 0.14 -0.01 0.11 -0.04 1.64 1.83 1xxfB1 LEU 53 HG 0.13 0.05 -0.01 -0.04 1.64 1.76 1xxfB1 LEU 53 HD13 0.21 0.03 -0.03 -0.04 0.93 1.10 1xxfB1 LEU 53 HD23 0.12 -0.01 -0.06 -0.04 0.89 0.89 1xxfB1 THR 54 H 0.17 0.57 0.43 -0.55 8.28 8.90 1xxfB1 THR 54 HA 0.12 0.24 0.61 -0.75 4.39 4.61 1xxfB1 THR 54 HB 0.18 0.04 -0.16 -0.04 4.32 4.35 1xxfB1 THR 54 HG23 0.36 0.04 -0.28 -0.04 1.22 1.29 1xxfB1 ALA 55 H -0.00 0.18 0.20 -0.55 8.40 8.22 1xxfB1 ALA 55 HA -0.00 0.25 0.66 -0.75 4.34 4.48 1xxfB1 ALA 55 HB3 -0.19 -0.00 0.11 -0.04 1.41 1.29 1xxfB1 ALA 56 H -0.11 0.12 -0.21 -0.55 8.40 7.64 1xxfB1 ALA 56 HA 0.05 0.18 0.35 -0.75 4.34 4.17 1xxfB1 ALA 56 HB3 -0.75 0.06 0.01 -0.04 1.41 0.68 1xxfB1 HIS 57 H 0.02 0.06 -0.14 -0.55 8.41 7.80 1xxfB1 HIS 57 HA 0.09 0.19 0.33 -0.75 4.63 4.48 1xxfB1 HIS 57 HB2 0.10 0.05 0.13 -0.04 3.26 3.50 1xxfB1 HIS 57 HB3 0.17 -0.09 0.07 -0.04 3.20 3.31 1xxfB1 HIS 57 HD2 0.02 0.02 -0.08 -0.04 6.97 6.88 1xxfB1 HIS 57 HE1 0.04 0.05 0.23 -0.04 7.75 8.02 1xxfB1 CYS 58 H -0.33 0.21 -0.98 -0.55 8.50 6.85 1xxfB1 CYS 58 HA -0.34 0.08 0.41 -0.75 4.58 3.97 1xxfB1 CYS 58 HB2 -0.94 0.22 -0.05 -0.04 2.97 2.15 1xxfB1 CYS 58 HB3 -0.78 0.01 -0.13 -0.04 2.97 2.03 1xxfB1 PHE 59 H -0.02 0.36 -0.29 -0.55 8.34 7.83 1xxfB1 PHE 59 HA 0.05 0.18 0.65 -0.75 4.62 4.74 1xxfB1 PHE 59 HB2 0.03 0.07 0.08 -0.04 3.15 3.28 1xxfB1 PHE 59 HB3 0.04 0.04 0.07 -0.04 3.06 3.17 1xxfB1 PHE 59 HD2 -0.00 0.05 -0.09 -0.04 7.28 7.19 1xxfB1 PHE 59 HE2 0.01 0.03 -0.20 -0.04 7.38 7.18 1xxfB1 PHE 59 HZ 0.04 0.00 -0.21 -0.04 7.32 7.11 1xxfB1 TYR 59 H 0.17 0.27 -0.59 -0.55 8.29 7.59 1xxfB1 TYR 59 HA 0.11 0.09 0.36 -0.75 4.56 4.37 1xxfB1 TYR 59 HB2 0.07 0.09 0.05 -0.04 3.06 3.23 1xxfB1 TYR 59 HB3 0.03 -0.09 0.12 -0.04 2.98 3.00 1xxfB1 TYR 59 HD2 0.05 0.03 -0.44 -0.04 7.15 6.75 1xxfB1 TYR 59 HE2 0.02 -0.02 -0.05 -0.04 6.85 6.77 1xxfB1 GLY 59 H 0.13 0.14 -0.05 -0.55 8.43 8.10 1xxfB1 GLY 59 HA2 0.17 0.14 0.52 -0.51 4.01 4.33 1xxfB1 GLY 59 HA3 0.01 -0.00 0.34 -0.51 4.01 3.85 1xxfB1 VAL 59 H 0.18 0.57 -0.92 -0.55 8.24 7.53 1xxfB1 VAL 59 HA 0.09 0.14 0.87 -0.75 4.13 4.48 1xxfB1 VAL 59 HB 0.25 0.06 -0.02 -0.04 2.12 2.38 1xxfB1 VAL 59 HG13 0.16 -0.04 -0.17 -0.04 0.97 0.88 1xxfB1 VAL 59 HG23 0.12 -0.00 -0.38 -0.04 0.95 0.64 1xxfB1 GLU 60 H 0.07 0.18 0.01 -0.55 8.60 8.31 1xxfB1 GLU 60 HA 0.07 0.28 0.87 -0.75 4.29 4.75 1xxfB1 GLU 60 HB2 0.05 -0.02 0.04 -0.04 2.09 2.12 1xxfB1 GLU 60 HB3 0.05 0.00 0.18 -0.04 1.99 2.18 1xxfB1 GLU 60 HG2 0.06 -0.01 -0.01 -0.04 2.34 2.33 1xxfB1 GLU 60 HG3 0.08 0.10 -0.18 -0.04 2.34 2.30 1xxfB1 SER 61 H 0.07 0.14 -0.28 -0.55 8.46 7.84 1xxfB1 SER 61 HA 0.03 0.23 0.61 -0.75 4.49 4.61 1xxfB1 SER 61 HB2 0.03 0.17 -0.13 -0.04 3.95 3.98 1xxfB1 SER 61 HB3 0.04 -0.04 0.02 -0.04 3.93 3.90 1xxfB1 PRO 62 HA 0.05 0.08 0.35 -0.51 4.44 4.40 1xxfB1 PRO 62 HB2 -0.00 0.14 -0.20 -0.04 2.28 2.18 1xxfB1 PRO 62 HB3 -0.03 -0.07 -0.09 -0.04 2.02 1.79 1xxfB1 PRO 62 HG2 0.01 0.13 -0.13 -0.04 2.03 2.00 1xxfB1 PRO 62 HG3 -0.01 0.08 -0.12 -0.04 2.03 1.94 1xxfB1 PRO 62 HD2 0.01 0.13 0.17 -0.04 3.68 3.96 1xxfB1 PRO 62 HD3 0.01 0.14 0.06 -0.04 3.65 3.81 1xxfB1 LYS 63 H 0.03 -0.03 -0.84 -0.55 8.42 7.04 1xxfB1 LYS 63 HA 0.04 0.17 0.53 -0.75 4.32 4.31 1xxfB1 LYS 63 HB2 0.02 0.01 0.04 -0.04 1.87 1.90 1xxfB1 LYS 63 HB3 0.03 -0.03 -0.01 -0.04 1.79 1.74 1xxfB1 LYS 63 HG2 0.02 -0.02 -0.01 -0.04 1.46 1.41 1xxfB1 LYS 63 HG3 0.03 0.01 -0.14 -0.04 1.46 1.32 1xxfB1 LYS 63 HD2 0.04 0.05 0.23 -0.04 1.69 1.97 1xxfB1 LYS 63 HD3 0.03 0.00 0.06 -0.04 1.68 1.73 1xxfB1 LYS 63 HE2 0.03 0.00 0.01 -0.04 2.99 3.00 1xxfB1 LYS 63 HE3 0.05 -0.00 0.03 -0.04 2.99 3.03 1xxfB1 ILE 64 H 0.05 0.33 -0.18 -0.55 8.25 7.90 1xxfB1 ILE 64 HA 0.02 0.22 0.68 -0.75 4.18 4.34 1xxfB1 ILE 64 HB 0.03 -0.19 0.08 -0.04 1.89 1.76 1xxfB1 ILE 64 HG12 0.05 -0.05 0.03 -0.04 1.49 1.48 1xxfB1 ILE 64 HG13 0.06 0.23 0.07 -0.04 1.21 1.54 1xxfB1 ILE 64 HG23 0.02 0.00 -0.08 -0.04 0.93 0.84 1xxfB1 ILE 64 HD13 0.06 0.00 -0.13 -0.04 0.88 0.77 1xxfB1 LEU 65 H 0.06 0.29 -0.61 -0.55 8.37 7.56 1xxfB1 LEU 65 HA 0.08 0.38 0.98 -0.75 4.35 5.04 1xxfB1 LEU 65 HB2 0.10 0.09 0.04 -0.04 1.64 1.82 1xxfB1 LEU 65 HB3 0.15 -0.02 -0.10 -0.04 1.64 1.63 1xxfB1 LEU 65 HG 0.14 -0.09 -0.20 -0.04 1.64 1.45 1xxfB1 LEU 65 HD13 0.27 -0.02 -0.14 -0.04 0.93 1.01 1xxfB1 LEU 65 HD23 0.18 0.03 -0.13 -0.04 0.89 0.93 1xxfB1 ARG 66 H 0.09 0.47 0.17 -0.55 8.46 8.64 1xxfB1 ARG 66 HA -0.01 0.25 0.84 -0.75 4.34 4.67 1xxfB1 ARG 66 HB2 0.01 -0.08 -0.05 -0.04 1.90 1.75 1xxfB1 ARG 66 HB3 -0.73 0.03 -0.12 -0.04 1.80 0.94 1xxfB1 ARG 66 HG2 -0.11 -0.07 -0.93 -0.04 1.67 0.51 1xxfB1 ARG 66 HG3 -0.15 -0.03 -0.33 -0.04 1.67 1.13 1xxfB1 ARG 66 HD2 -1.26 0.02 -0.15 -0.04 3.22 1.79 1xxfB1 ARG 66 HD3 -0.31 0.04 -0.21 -0.04 3.22 2.69 1xxfB1 VAL 67 H 0.10 0.60 0.17 -0.55 8.24 8.57 1xxfB1 VAL 67 HA 0.17 0.21 0.93 -0.75 4.13 4.68 1xxfB1 VAL 67 HB 0.21 -0.03 0.08 -0.04 2.12 2.34 1xxfB1 VAL 67 HG13 0.19 -0.01 -0.31 -0.04 0.97 0.79 1xxfB1 VAL 67 HG23 0.15 0.00 -0.25 -0.04 0.95 0.81 1xxfB1 TYR 68 H 0.26 0.57 0.22 -0.55 8.29 8.78 1xxfB1 TYR 68 HA 0.08 0.16 0.98 -0.75 4.56 5.02 1xxfB1 TYR 68 HB2 -0.18 -0.00 0.20 -0.04 3.06 3.04 1xxfB1 TYR 68 HB3 -0.09 0.05 -0.01 -0.04 2.98 2.89 1xxfB1 TYR 68 HD2 -0.24 0.10 -0.09 -0.04 7.15 6.88 1xxfB1 TYR 68 HE2 -0.23 -0.03 -0.21 -0.04 6.85 6.34 1xxfB1 SER 69 H 0.18 0.16 0.13 -0.55 8.46 8.39 1xxfB1 SER 69 HA 0.20 0.26 0.93 -0.75 4.49 5.13 1xxfB1 SER 69 HB2 0.20 0.06 0.12 -0.04 3.95 4.29 1xxfB1 SER 69 HB3 0.31 -0.03 -0.05 -0.04 3.93 4.12 1xxfB1 GLY 70 H 0.13 0.35 0.24 -0.55 8.43 8.60 1xxfB1 GLY 70 HA2 0.07 0.20 0.42 -0.51 4.01 4.19 1xxfB1 GLY 70 HA3 0.08 -0.09 0.32 -0.51 4.01 3.82 1xxfB1 ILE 71 H 0.16 0.16 -0.48 -0.55 8.25 7.55 1xxfB1 ILE 71 HA 0.07 0.11 0.86 -0.75 4.18 4.47 1xxfB1 ILE 71 HB 0.06 0.01 -0.10 -0.04 1.89 1.83 1xxfB1 ILE 71 HG12 0.13 0.33 -0.39 -0.04 1.49 1.51 1xxfB1 ILE 71 HG13 0.04 -0.05 -0.15 -0.04 1.21 1.00 1xxfB1 ILE 71 HG23 -0.13 -0.03 -0.35 -0.04 0.93 0.37 1xxfB1 ILE 71 HD13 0.04 -0.00 -0.11 -0.04 0.88 0.77 1xxfB1 LEU 72 H 0.09 0.07 0.15 -0.55 8.37 8.14 1xxfB1 LEU 72 HA 0.26 0.20 0.81 -0.75 4.35 4.86 1xxfB1 LEU 72 HB2 0.07 -0.03 -0.04 -0.04 1.64 1.59 1xxfB1 LEU 72 HB3 0.07 -0.03 0.13 -0.04 1.64 1.77 1xxfB1 LEU 72 HG 0.09 -0.01 -0.28 -0.04 1.64 1.41 1xxfB1 LEU 72 HD13 0.08 0.02 -0.16 -0.04 0.93 0.83 1xxfB1 LEU 72 HD23 0.02 0.00 -0.06 -0.04 0.89 0.82 1xxfB1 ASN 73 H 0.07 0.04 0.18 -0.55 8.53 8.27 1xxfB1 ASN 73 HA 0.16 0.50 1.06 -0.75 4.76 5.73 1xxfB1 ASN 73 HB2 0.02 -0.04 0.13 -0.04 2.88 2.95 1xxfB1 ASN 73 HB3 0.02 -0.12 0.05 -0.04 2.79 2.69 1xxfB1 ASN 73 HD21 0.03 0.05 -0.03 -0.04 7.03 7.04 1xxfB1 ASN 73 HD22 0.02 0.00 0.00 -0.04 7.74 7.73 1xxfB1 GLN 74 H -0.04 0.75 0.38 -0.55 8.47 9.02 1xxfB1 GLN 74 HA -0.40 0.10 0.46 -0.75 4.36 3.77 1xxfB1 GLN 74 HB2 -0.41 0.22 0.20 -0.04 2.15 2.11 1xxfB1 GLN 74 HB3 -0.14 -0.08 0.09 -0.04 2.02 1.85 1xxfB1 GLN 74 HG2 -0.21 0.02 -0.02 -0.04 2.40 2.15 1xxfB1 GLN 74 HG3 -0.20 -0.02 0.05 -0.04 2.39 2.19 1xxfB1 GLN 74 HE21 -1.70 -0.03 -0.07 -0.04 6.97 5.13 1xxfB1 GLN 74 HE22 -1.47 0.07 -0.05 -0.04 7.69 6.21 1xxfB1 ALA 75 H -0.05 -0.01 -0.24 -0.55 8.40 7.54 1xxfB1 ALA 75 HA -0.07 0.23 0.48 -0.75 4.34 4.22 1xxfB1 ALA 75 HB3 -0.03 -0.00 0.01 -0.04 1.41 1.35 1xxfB1 GLU 76 H -0.06 0.14 -0.32 -0.55 8.60 7.81 1xxfB1 GLU 76 HA -0.03 0.07 0.38 -0.75 4.29 3.96 1xxfB1 GLU 76 HB2 -0.02 0.02 0.10 -0.04 2.09 2.15 1xxfB1 GLU 76 HB3 -0.01 -0.07 0.09 -0.04 1.99 1.95 1xxfB1 GLU 76 HG2 -0.05 0.33 0.13 -0.04 2.34 2.71 1xxfB1 GLU 76 HG3 -0.05 0.08 -0.10 -0.04 2.34 2.22 1xxfB1 ILE 77 H -0.14 0.19 -0.73 -0.55 8.25 7.02 1xxfB1 ILE 77 HA -0.09 0.04 0.50 -0.75 4.18 3.87 1xxfB1 ILE 77 HB -0.31 0.15 0.13 -0.04 1.89 1.82 1xxfB1 ILE 77 HG12 -0.33 0.01 -0.10 -0.04 1.49 1.03 1xxfB1 ILE 77 HG13 -0.30 -0.04 -0.07 -0.04 1.21 0.76 1xxfB1 ILE 77 HG23 -0.60 -0.01 -0.16 -0.04 0.93 0.13 1xxfB1 ILE 77 HD13 -1.10 -0.01 -0.05 -0.04 0.88 -0.32 1xxfB1 LYS 78 H -0.01 0.19 0.10 -0.55 8.42 8.15 1xxfB1 LYS 78 HA -0.03 0.23 0.74 -0.75 4.32 4.51 1xxfB1 LYS 78 HB2 0.00 0.05 0.03 -0.04 1.87 1.91 1xxfB1 LYS 78 HB3 0.00 -0.25 0.16 -0.04 1.79 1.66 1xxfB1 LYS 78 HG2 -0.01 -0.05 0.00 -0.04 1.46 1.37 1xxfB1 LYS 78 HG3 -0.02 0.06 -0.04 -0.04 1.46 1.42 1xxfB1 LYS 78 HD2 -0.03 0.08 -0.41 -0.04 1.69 1.29 1xxfB1 LYS 78 HD3 -0.01 -0.00 -0.04 -0.04 1.68 1.58 1xxfB1 LYS 78 HE2 -0.01 -0.07 -0.03 -0.04 2.99 2.84 1xxfB1 LYS 78 HE3 -0.02 0.05 -0.06 -0.04 2.99 2.92 1xxfB1 GLU 79 H 0.01 0.12 0.11 -0.55 8.60 8.29 1xxfB1 GLU 79 HA 0.04 0.16 0.39 -0.75 4.29 4.12 1xxfB1 GLU 79 HB2 0.02 0.04 0.10 -0.04 2.09 2.21 1xxfB1 GLU 79 HB3 0.01 -0.01 0.12 -0.04 1.99 2.08 1xxfB1 GLU 79 HG2 0.01 -0.03 0.02 -0.04 2.34 2.30 1xxfB1 GLU 79 HG3 0.02 0.06 -0.35 -0.04 2.34 2.04 1xxfB1 ASP 80 H 0.03 0.02 -0.30 -0.55 8.40 7.61 1xxfB1 ASP 80 HA 0.05 0.26 0.85 -0.75 4.63 5.04 1xxfB1 ASP 80 HB2 0.02 -0.06 0.09 -0.04 2.71 2.72 1xxfB1 ASP 80 HB3 0.01 0.01 0.19 -0.04 2.70 2.87 1xxfB1 THR 81 H 0.14 0.36 -0.40 -0.55 8.28 7.84 1xxfB1 THR 81 HA 0.06 0.17 1.04 -0.75 4.39 4.90 1xxfB1 THR 81 HB 0.32 0.09 -0.07 -0.04 4.32 4.61 1xxfB1 THR 81 HG23 0.13 0.03 -0.02 -0.04 1.22 1.32 1xxfB1 SER 81 H 0.02 0.09 0.11 -0.55 8.46 8.13 1xxfB1 SER 81 HA -0.22 0.05 0.43 -0.75 4.49 3.99 1xxfB1 SER 81 HB2 -0.09 0.00 0.09 -0.04 3.95 3.91 1xxfB1 SER 81 HB3 -0.24 0.01 0.02 -0.04 3.93 3.68 1xxfB1 PHE 82 H -0.68 0.25 0.23 -0.55 8.34 7.60 1xxfB1 PHE 82 HA -0.49 0.11 0.66 -0.75 4.62 4.15 1xxfB1 PHE 82 HB2 -0.86 -0.02 -0.15 -0.04 3.15 2.09 1xxfB1 PHE 82 HB3 -1.19 0.09 -0.39 -0.04 3.06 1.53 1xxfB1 PHE 82 HD2 -0.20 0.22 -0.34 -0.04 7.28 6.92 1xxfB1 PHE 82 HE2 -0.07 0.01 -0.09 -0.04 7.38 7.19 1xxfB1 PHE 82 HZ -0.05 -0.02 -0.06 -0.04 7.32 7.15 1xxfB1 PHE 83 H 0.09 0.62 0.30 -0.55 8.34 8.80 1xxfB1 PHE 83 HA -0.12 0.10 0.85 -0.75 4.62 4.70 1xxfB1 PHE 83 HB2 0.00 0.00 0.11 -0.04 3.15 3.22 1xxfB1 PHE 83 HB3 -0.03 -0.00 0.07 -0.04 3.06 3.05 1xxfB1 PHE 83 HD2 -0.03 -0.01 -0.05 -0.04 7.28 7.14 1xxfB1 PHE 83 HE2 -0.01 0.11 -0.09 -0.04 7.38 7.34 1xxfB1 PHE 83 HZ -0.00 -0.12 0.03 -0.04 7.32 7.19 1xxfB1 GLY 84 H 0.09 0.06 0.22 -0.55 8.43 8.25 1xxfB1 GLY 84 HA2 0.18 0.28 0.75 -0.51 4.01 4.72 1xxfB1 GLY 84 HA3 0.09 0.05 0.34 -0.51 4.01 3.99 1xxfB1 VAL 85 H 0.07 0.37 0.18 -0.55 8.24 8.30 1xxfB1 VAL 85 HA -0.01 0.14 0.96 -0.75 4.13 4.47 1xxfB1 VAL 85 HB 0.04 0.21 0.13 -0.04 2.12 2.46 1xxfB1 VAL 85 HG13 -0.02 -0.03 -0.23 -0.04 0.97 0.65 1xxfB1 VAL 85 HG23 0.09 0.01 -0.27 -0.04 0.95 0.74 1xxfB1 GLN 86 H -0.08 0.70 0.24 -0.55 8.47 8.78 1xxfB1 GLN 86 HA -0.03 0.06 0.52 -0.75 4.36 4.16 1xxfB1 GLN 86 HB2 -0.10 -0.01 -0.22 -0.04 2.15 1.78 1xxfB1 GLN 86 HB3 -0.14 0.08 -0.06 -0.04 2.02 1.86 1xxfB1 GLN 86 HG2 -0.06 -0.03 -0.18 -0.04 2.40 2.09 1xxfB1 GLN 86 HG3 -0.05 -0.05 0.02 -0.04 2.39 2.28 1xxfB1 GLN 86 HE21 -0.06 -0.01 -0.02 -0.04 6.97 6.84 1xxfB1 GLN 86 HE22 -0.04 -0.05 -0.03 -0.04 7.69 7.54 1xxfB1 GLU 87 H -0.07 0.29 0.12 -0.55 8.60 8.38 1xxfB1 GLU 87 HA -0.03 0.05 0.32 -0.75 4.29 3.88 1xxfB1 GLU 87 HB2 -0.01 0.02 0.01 -0.04 2.09 2.07 1xxfB1 GLU 87 HB3 -0.02 0.21 0.07 -0.04 1.99 2.21 1xxfB1 GLU 87 HG2 -0.04 0.00 -0.22 -0.04 2.34 2.04 1xxfB1 GLU 87 HG3 -0.01 -0.10 -0.08 -0.04 2.34 2.11 1xxfB1 ILE 88 H -0.06 0.19 0.10 -0.55 8.25 7.93 1xxfB1 ILE 88 HA -0.17 0.21 0.88 -0.75 4.18 4.36 1xxfB1 ILE 88 HB -0.17 0.01 0.11 -0.04 1.89 1.80 1xxfB1 ILE 88 HG12 -0.39 0.04 -0.13 -0.04 1.49 0.98 1xxfB1 ILE 88 HG13 -0.13 -0.12 -0.13 -0.04 1.21 0.79 1xxfB1 ILE 88 HG23 -0.70 0.01 -0.20 -0.04 0.93 -0.00 1xxfB1 ILE 88 HD13 -0.12 0.01 -0.17 -0.04 0.88 0.56 1xxfB1 ILE 89 H 0.01 0.74 0.27 -0.55 8.25 8.72 1xxfB1 ILE 89 HA 0.06 0.17 0.90 -0.75 4.18 4.56 1xxfB1 ILE 89 HB 0.11 -0.09 0.17 -0.04 1.89 2.04 1xxfB1 ILE 89 HG12 0.06 0.04 -0.12 -0.04 1.49 1.43 1xxfB1 ILE 89 HG13 0.11 0.00 -0.26 -0.04 1.21 1.01 1xxfB1 ILE 89 HG23 0.07 -0.01 -0.16 -0.04 0.93 0.79 1xxfB1 ILE 89 HD13 0.13 -0.00 -0.07 -0.04 0.88 0.90 1xxfB1 ILE 90 H 0.12 0.27 0.12 -0.55 8.25 8.20 1xxfB1 ILE 90 HA 0.17 0.15 1.07 -0.75 4.18 4.81 1xxfB1 ILE 90 HB 0.10 0.03 0.06 -0.04 1.89 2.04 1xxfB1 ILE 90 HG12 0.02 -0.02 -0.09 -0.04 1.49 1.35 1xxfB1 ILE 90 HG13 -0.04 -0.09 -0.43 -0.04 1.21 0.62 1xxfB1 ILE 90 HG23 0.08 0.04 -0.12 -0.04 0.93 0.89 1xxfB1 ILE 90 HD13 0.07 0.02 -0.06 -0.04 0.88 0.88 1xxfB1 HIS 91 H 0.13 0.39 0.26 -0.55 8.41 8.65 1xxfB1 HIS 91 HA 0.06 -0.03 0.39 -0.75 4.63 4.29 1xxfB1 HIS 91 HB2 -0.69 0.09 0.19 -0.04 3.26 2.81 1xxfB1 HIS 91 HB3 -0.13 0.09 0.24 -0.04 3.20 3.36 1xxfB1 HIS 91 HD2 -1.64 0.01 0.00 -0.04 6.97 5.30 1xxfB1 HIS 91 HE1 -0.09 0.07 -0.01 -0.04 7.75 7.67 1xxfB1 ASP 92 H -0.09 0.10 0.23 -0.55 8.40 8.10 1xxfB1 ASP 92 HA 0.07 0.18 0.40 -0.75 4.63 4.53 1xxfB1 ASP 92 HB2 -0.05 -0.06 0.11 -0.04 2.71 2.67 1xxfB1 ASP 92 HB3 0.01 0.03 0.11 -0.04 2.70 2.81 1xxfB1 GLN 93 H 0.38 -0.02 -0.43 -0.55 8.47 7.86 1xxfB1 GLN 93 HA -0.12 0.23 0.77 -0.75 4.36 4.48 1xxfB1 GLN 93 HB2 0.03 -0.08 0.03 -0.04 2.15 2.09 1xxfB1 GLN 93 HB3 -1.05 -0.02 0.02 -0.04 2.02 0.94 1xxfB1 GLN 93 HG2 -0.39 0.02 0.07 -0.04 2.40 2.07 1xxfB1 GLN 93 HG3 -0.15 0.04 -0.01 -0.04 2.39 2.23 1xxfB1 GLN 93 HE21 0.04 -0.02 0.01 -0.04 6.97 6.95 1xxfB1 GLN 93 HE22 -0.85 0.00 0.01 -0.04 7.69 6.81 1xxfB1 TYR 94 H 0.21 0.58 -0.29 -0.55 8.29 8.24 1xxfB1 TYR 94 HA 0.04 0.02 0.51 -0.75 4.56 4.38 1xxfB1 TYR 94 HB2 0.06 0.07 0.18 -0.04 3.06 3.33 1xxfB1 TYR 94 HB3 0.06 0.17 0.08 -0.04 2.98 3.25 1xxfB1 TYR 94 HD2 0.05 0.12 -0.28 -0.04 7.15 7.00 1xxfB1 TYR 94 HE2 0.03 -0.03 -0.27 -0.04 6.85 6.54 1xxfB1 LYS 95 H -0.60 0.02 0.04 -0.55 8.42 7.33 1xxfB1 LYS 95 HA -0.50 0.20 0.73 -0.75 4.32 3.99 1xxfB1 LYS 95 HB2 -0.20 0.11 -0.28 -0.04 1.87 1.47 1xxfB1 LYS 95 HB3 -0.21 -0.07 0.03 -0.04 1.79 1.50 1xxfB1 LYS 95 HG2 -0.19 -0.05 -0.18 -0.04 1.46 0.99 1xxfB1 LYS 95 HG3 -0.17 0.04 0.01 -0.04 1.46 1.30 1xxfB1 LYS 95 HD2 -0.10 0.03 -0.05 -0.04 1.69 1.53 1xxfB1 LYS 95 HD3 -0.11 -0.03 -0.05 -0.04 1.68 1.45 1xxfB1 LYS 95 HE2 -0.09 -0.03 -0.05 -0.04 2.99 2.78 1xxfB1 LYS 95 HE3 -0.08 0.02 -0.03 -0.04 2.99 2.86 1xxfB1 MET 96 H -0.31 0.22 0.09 -0.55 8.47 7.93 1xxfB1 MET 96 HA -0.22 0.16 0.76 -0.75 4.52 4.46 1xxfB1 MET 96 HB2 -0.17 0.03 0.01 -0.04 2.15 1.98 1xxfB1 MET 96 HB3 -0.19 -0.11 -0.03 -0.04 2.03 1.66 1xxfB1 MET 96 HG2 -0.14 -0.01 0.05 -0.04 2.63 2.49 1xxfB1 MET 96 HG3 -0.19 0.26 -0.23 -0.04 2.56 2.36 1xxfB1 MET 96 HE3 -0.10 0.02 -0.05 -0.04 2.10 1.92 1xxfB1 ALA 97 H -0.03 0.23 0.09 -0.55 8.40 8.15 1xxfB1 ALA 97 HA 0.09 0.07 0.31 -0.75 4.34 4.05 1xxfB1 ALA 97 HB3 -0.27 0.01 0.06 -0.04 1.41 1.17 1xxfB1 GLU 98 H -0.50 0.10 -0.22 -0.55 8.60 7.43 1xxfB1 GLU 98 HA -1.19 0.06 0.36 -0.75 4.29 2.77 1xxfB1 GLU 98 HB2 -0.42 -0.00 0.00 -0.04 2.09 1.63 1xxfB1 GLU 98 HB3 -0.54 0.05 0.04 -0.04 1.99 1.51 1xxfB1 GLU 98 HG2 -0.67 0.06 -0.01 -0.04 2.34 1.69 1xxfB1 GLU 98 HG3 -2.08 0.00 -0.02 -0.04 2.34 0.20 1xxfB1 SER 99 H -0.17 0.70 -0.33 -0.55 8.46 8.12 1xxfB1 SER 99 HA -0.04 0.11 0.71 -0.75 4.49 4.51 1xxfB1 SER 99 HB2 -0.06 0.04 0.16 -0.04 3.95 4.05 1xxfB1 SER 99 HB3 0.04 -0.01 0.09 -0.04 3.93 4.01 1xxfB1 GLY 100 H -0.03 0.47 -0.17 -0.55 8.43 8.15 1xxfB1 GLY 100 HA2 0.01 0.02 0.26 -0.51 4.01 3.79 1xxfB1 GLY 100 HA3 -0.21 0.09 0.63 -0.51 4.01 4.02 1xxfB1 TYR 101 H -0.37 0.16 0.09 -0.55 8.29 7.63 1xxfB1 TYR 101 HA -0.26 0.03 0.26 -0.75 4.56 3.84 1xxfB1 TYR 101 HB2 0.06 0.14 -0.18 -0.04 3.06 3.04 1xxfB1 TYR 101 HB3 -0.28 -0.09 -0.02 -0.04 2.98 2.55 1xxfB1 TYR 101 HD2 -0.27 0.00 -0.26 -0.04 7.15 6.58 1xxfB1 TYR 101 HE2 -0.02 0.04 0.01 -0.04 6.85 6.83 1xxfB1 ASP 102 H 0.01 0.07 -0.44 -0.55 8.40 7.49 1xxfB1 ASP 102 HA -0.08 0.10 0.55 -0.75 4.63 4.45 1xxfB1 ASP 102 HB2 0.16 0.07 0.02 -0.04 2.71 2.91 1xxfB1 ASP 102 HB3 0.10 0.05 0.18 -0.04 2.70 2.99 1xxfB1 ILE 103 H -0.22 0.61 -0.01 -0.55 8.25 8.08 1xxfB1 ILE 103 HA -0.08 0.30 0.95 -0.75 4.18 4.60 1xxfB1 ILE 103 HB -0.55 -0.04 -0.27 -0.04 1.89 0.99 1xxfB1 ILE 103 HG12 0.12 0.02 -0.13 -0.04 1.49 1.45 1xxfB1 ILE 103 HG13 -0.03 0.08 0.06 -0.04 1.21 1.28 1xxfB1 ILE 103 HG23 -0.84 -0.00 -0.09 -0.04 0.93 -0.05 1xxfB1 ILE 103 HD13 -0.13 -0.01 -0.09 -0.04 0.88 0.61 1xxfB1 ALA 104 H 0.11 0.53 0.30 -0.55 8.40 8.80 1xxfB1 ALA 104 HA 0.29 0.12 0.81 -0.75 4.34 4.81 1xxfB1 ALA 104 HB3 0.13 0.01 -0.30 -0.04 1.41 1.21 1xxfB1 LEU 105 H 0.24 0.63 0.34 -0.55 8.37 9.03 1xxfB1 LEU 105 HA 0.22 0.29 0.97 -0.75 4.35 5.07 1xxfB1 LEU 105 HB2 0.09 -0.01 0.09 -0.04 1.64 1.77 1xxfB1 LEU 105 HB3 0.33 0.03 -0.08 -0.04 1.64 1.87 1xxfB1 LEU 105 HG 0.14 -0.09 -0.20 -0.04 1.64 1.46 1xxfB1 LEU 105 HD13 -0.58 0.01 -0.10 -0.04 0.93 0.21 1xxfB1 LEU 105 HD23 0.11 0.02 -0.15 -0.04 0.89 0.84 1xxfB1 LEU 106 H 0.26 0.25 0.24 -0.55 8.37 8.56 1xxfB1 LEU 106 HA 0.02 0.24 0.99 -0.75 4.35 4.85 1xxfB1 LEU 106 HB2 0.12 -0.06 0.12 -0.04 1.64 1.78 1xxfB1 LEU 106 HB3 0.05 0.01 -0.13 -0.04 1.64 1.53 1xxfB1 LEU 106 HG 0.17 0.05 -0.31 -0.04 1.64 1.51 1xxfB1 LEU 106 HD13 0.25 -0.01 -0.20 -0.04 0.93 0.94 1xxfB1 LEU 106 HD23 -0.22 0.04 -0.12 -0.04 0.89 0.55 1xxfB1 LYS 107 H -0.08 0.47 0.21 -0.55 8.42 8.46 1xxfB1 LYS 107 HA -1.09 0.33 0.85 -0.75 4.32 3.66 1xxfB1 LYS 107 HB2 -0.49 -0.01 0.09 -0.04 1.87 1.42 1xxfB1 LYS 107 HB3 -0.28 -0.13 0.19 -0.04 1.79 1.52 1xxfB1 LYS 107 HG2 -0.61 0.17 -0.03 -0.04 1.46 0.95 1xxfB1 LYS 107 HG3 -1.60 0.02 0.07 -0.04 1.46 -0.09 1xxfB1 LYS 107 HD2 -0.09 0.03 -0.02 -0.04 1.69 1.57 1xxfB1 LYS 107 HD3 -0.17 -0.07 -0.06 -0.04 1.68 1.34 1xxfB1 LYS 107 HE2 -0.07 -0.04 -0.04 -0.04 2.99 2.80 1xxfB1 LYS 107 HE3 -0.21 0.06 -0.03 -0.04 2.99 2.76 1xxfB1 LEU 108 H -0.48 0.45 0.19 -0.55 8.37 7.98 1xxfB1 LEU 108 HA -0.10 0.16 0.67 -0.75 4.35 4.33 1xxfB1 LEU 108 HB2 -0.27 0.04 0.13 -0.04 1.64 1.49 1xxfB1 LEU 108 HB3 -0.10 -0.10 0.15 -0.04 1.64 1.55 1xxfB1 LEU 108 HG -0.16 0.02 -0.27 -0.04 1.64 1.18 1xxfB1 LEU 108 HD13 -0.39 -0.01 -0.12 -0.04 0.93 0.37 1xxfB1 LEU 108 HD23 0.03 -0.02 -0.27 -0.04 0.89 0.59 1xxfB1 GLU 109 H -0.01 0.61 0.27 -0.55 8.60 8.93 1xxfB1 GLU 109 HA -0.07 0.09 0.48 -0.75 4.29 4.04 1xxfB1 GLU 109 HB2 0.01 -0.02 0.00 -0.04 2.09 2.04 1xxfB1 GLU 109 HB3 -0.00 -0.03 -0.02 -0.04 1.99 1.90 1xxfB1 GLU 109 HG2 -0.02 -0.02 -0.02 -0.04 2.34 2.24 1xxfB1 GLU 109 HG3 -0.03 0.02 0.03 -0.04 2.34 2.32 1xxfB1 THR 110 H 0.04 0.08 0.03 -0.55 8.28 7.88 1xxfB1 THR 110 HA -0.02 0.21 0.86 -0.75 4.39 4.68 1xxfB1 THR 110 HB 0.09 0.04 0.11 -0.04 4.32 4.52 1xxfB1 THR 110 HG23 -0.01 -0.01 -0.10 -0.04 1.22 1.06 1xxfB1 THR 111 H -0.01 0.07 0.13 -0.55 8.28 7.92 1xxfB1 THR 111 HA -0.16 0.31 0.61 -0.75 4.39 4.40 1xxfB1 THR 111 HB -0.04 -0.05 0.07 -0.04 4.32 4.25 1xxfB1 THR 111 HG23 -0.13 -0.02 -0.09 -0.04 1.22 0.93 1xxfB1 VAL 112 H -0.19 0.53 0.38 -0.55 8.24 8.41 1xxfB1 VAL 112 HA -0.03 0.10 0.81 -0.75 4.13 4.25 1xxfB1 VAL 112 HB -0.02 -0.03 0.13 -0.04 2.12 2.16 1xxfB1 VAL 112 HG13 0.17 -0.02 -0.34 -0.04 0.97 0.74 1xxfB1 VAL 112 HG23 -0.95 0.02 -0.09 -0.04 0.95 -0.11 1xxfB1 ASN 113 H 0.19 0.15 0.09 -0.55 8.53 8.41 1xxfB1 ASN 113 HA -0.02 0.04 0.51 -0.75 4.76 4.54 1xxfB1 ASN 113 HB2 0.05 0.00 0.06 -0.04 2.88 2.96 1xxfB1 ASN 113 HB3 0.11 -0.03 0.14 -0.04 2.79 2.96 1xxfB1 ASN 113 HD21 0.06 -0.01 -0.13 -0.04 7.03 6.91 1xxfB1 ASN 113 HD22 0.07 -0.05 -0.07 -0.04 7.74 7.65 1xxfB1 TYR 114 H -0.00 0.09 0.24 -0.55 8.29 8.07 1xxfB1 TYR 114 HA 0.06 0.37 0.61 -0.75 4.56 4.84 1xxfB1 TYR 114 HB2 0.04 -0.07 0.21 -0.04 3.06 3.19 1xxfB1 TYR 114 HB3 0.05 0.02 0.07 -0.04 2.98 3.08 1xxfB1 TYR 114 HD2 0.04 0.03 -0.12 -0.04 7.15 7.05 1xxfB1 TYR 114 HE2 0.03 -0.01 -0.09 -0.04 6.85 6.74 1xxfB1 ALA 115 H 0.14 0.55 0.26 -0.55 8.40 8.81 1xxfB1 ALA 115 HA 0.08 0.19 0.69 -0.75 4.34 4.56 1xxfB1 ALA 115 HB3 0.07 -0.05 0.05 -0.04 1.41 1.44 1xxfB1 ASP 116 H 0.03 0.17 0.16 -0.55 8.40 8.21 1xxfB1 ASP 116 HA 0.01 0.19 0.59 -0.75 4.63 4.67 1xxfB1 ASP 116 HB2 0.01 -0.03 0.12 -0.04 2.71 2.77 1xxfB1 ASP 116 HB3 -0.01 0.06 0.07 -0.04 2.70 2.78 1xxfB1 SER 117 H 0.03 -0.00 -0.09 -0.55 8.46 7.85 1xxfB1 SER 117 HA -0.02 0.22 0.95 -0.75 4.49 4.89 1xxfB1 SER 117 HB2 0.03 0.02 0.15 -0.04 3.95 4.11 1xxfB1 SER 117 HB3 0.01 0.00 -0.02 -0.04 3.93 3.88 1xxfB1 GLN 118 H 0.06 -0.01 -0.34 -0.55 8.47 7.64 1xxfB1 GLN 118 HA 0.09 0.40 0.75 -0.75 4.36 4.84 1xxfB1 GLN 118 HB2 0.17 0.11 0.10 -0.04 2.15 2.49 1xxfB1 GLN 118 HB3 0.16 0.03 -0.00 -0.04 2.02 2.17 1xxfB1 GLN 118 HG2 0.13 0.06 -0.30 -0.04 2.40 2.24 1xxfB1 GLN 118 HG3 0.10 -0.27 -0.46 -0.04 2.39 1.72 1xxfB1 GLN 118 HE21 0.12 -0.01 -0.07 -0.04 6.97 6.96 1xxfB1 GLN 118 HE22 0.10 0.03 -0.17 -0.04 7.69 7.61 1xxfB1 ARG 119 H 0.09 0.31 -0.21 -0.55 8.46 8.10 1xxfB1 ARG 119 HA -0.32 0.13 0.72 -0.75 4.34 4.12 1xxfB1 ARG 119 HB2 -0.16 0.05 0.01 -0.04 1.90 1.76 1xxfB1 ARG 119 HB3 -0.01 0.16 -0.20 -0.04 1.80 1.71 1xxfB1 ARG 119 HG2 0.18 -0.17 -0.13 -0.04 1.67 1.51 1xxfB1 ARG 119 HG3 0.16 0.10 -0.39 -0.04 1.67 1.50 1xxfB1 ARG 119 HD2 0.06 0.08 -0.07 -0.04 3.22 3.25 1xxfB1 ARG 119 HD3 0.19 -0.03 -0.07 -0.04 3.22 3.26 1xxfB1 PRO 121 HA 0.06 0.18 0.34 -0.51 4.44 4.51 1xxfB1 PRO 121 HB2 -0.02 0.15 -0.31 -0.04 2.28 2.06 1xxfB1 PRO 121 HB3 0.01 -0.12 -0.34 -0.04 2.02 1.54 1xxfB1 PRO 121 HG2 -0.24 0.04 -0.03 -0.04 2.03 1.76 1xxfB1 PRO 121 HG3 -0.30 -0.01 -0.10 -0.04 2.03 1.58 1xxfB1 PRO 121 HD2 -0.95 0.09 0.15 -0.04 3.68 2.94 1xxfB1 PRO 121 HD3 -1.57 0.13 0.02 -0.04 3.65 2.18 1xxfB1 ILE 122 H -0.03 0.64 0.34 -0.55 8.25 8.66 1xxfB1 ILE 122 HA -0.45 0.06 0.66 -0.75 4.18 3.70 1xxfB1 ILE 122 HB -1.87 -0.07 0.05 -0.04 1.89 -0.04 1xxfB1 ILE 122 HG12 -0.41 0.23 -0.33 -0.04 1.49 0.94 1xxfB1 ILE 122 HG13 -0.85 -0.04 -0.12 -0.04 1.21 0.17 1xxfB1 ILE 122 HG23 -0.21 0.05 0.01 -0.04 0.93 0.74 1xxfB1 ILE 122 HD13 -0.74 -0.04 -0.31 -0.04 0.88 -0.26 1xxfB1 CYS 123 H -0.29 0.17 0.18 -0.55 8.50 8.01 1xxfB1 CYS 123 HA -0.07 0.06 0.58 -0.75 4.58 4.40 1xxfB1 CYS 123 HB2 -0.30 0.14 0.22 -0.04 2.97 2.99 1xxfB1 CYS 123 HB3 -0.08 0.06 0.02 -0.04 2.97 2.93 1xxfB1 LEU 124 H 0.03 0.11 0.18 -0.55 8.37 8.15 1xxfB1 LEU 124 HA 0.06 0.05 0.68 -0.75 4.35 4.39 1xxfB1 LEU 124 HB2 0.05 -0.03 0.10 -0.04 1.64 1.72 1xxfB1 LEU 124 HB3 0.07 0.05 0.05 -0.04 1.64 1.77 1xxfB1 LEU 124 HG 0.03 0.07 0.02 -0.04 1.64 1.72 1xxfB1 LEU 124 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 1xxfB1 LEU 124 HD23 0.07 -0.01 -0.00 -0.04 0.89 0.91 1xxfB1 PRO 125 HA -0.03 0.05 0.35 -0.51 4.44 4.30 1xxfB1 PRO 125 HB2 0.06 -0.08 -0.02 -0.04 2.28 2.20 1xxfB1 PRO 125 HB3 0.05 0.11 0.02 -0.04 2.02 2.16 1xxfB1 PRO 125 HG2 0.07 -0.03 0.05 -0.04 2.03 2.09 1xxfB1 PRO 125 HG3 0.05 0.00 -0.19 -0.04 2.03 1.85 1xxfB1 PRO 125 HD2 0.09 0.04 0.12 -0.04 3.68 3.89 1xxfB1 PRO 125 HD3 0.08 0.13 0.22 -0.04 3.65 4.04 1xxfB1 SER 126 H -0.08 0.20 0.07 -0.55 8.46 8.11 1xxfB1 SER 126 HA 0.03 0.12 0.68 -0.75 4.49 4.56 1xxfB1 SER 126 HB2 0.01 0.10 0.02 -0.04 3.95 4.04 1xxfB1 SER 126 HB3 -0.03 0.02 0.05 -0.04 3.93 3.94 1xxfB1 LYS 127 H 0.03 0.23 0.08 -0.55 8.42 8.20 1xxfB1 LYS 127 HA 0.02 0.08 0.28 -0.75 4.32 3.95 1xxfB1 LYS 127 HB2 0.02 0.04 0.15 -0.04 1.87 2.04 1xxfB1 LYS 127 HB3 0.01 -0.03 0.08 -0.04 1.79 1.81 1xxfB1 LYS 127 HG2 0.01 0.00 -0.03 -0.04 1.46 1.41 1xxfB1 LYS 127 HG3 0.03 0.03 0.07 -0.04 1.46 1.54 1xxfB1 LYS 127 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 1xxfB1 LYS 127 HD3 0.01 0.01 -0.01 -0.04 1.68 1.66 1xxfB1 LYS 127 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1xxfB1 LYS 127 HE3 0.03 -0.04 0.01 -0.04 2.99 2.95 1xxfB1 GLY 128 H 0.01 0.10 -0.21 -0.55 8.43 7.78 1xxfB1 GLY 128 HA2 -0.00 0.03 0.36 -0.51 4.01 3.89 1xxfB1 GLY 128 HA3 0.00 0.02 0.33 -0.51 4.01 3.85 1xxfB1 ASP 129 H -0.00 0.69 -0.95 -0.55 8.40 7.59 1xxfB1 ASP 129 HA -0.03 0.02 0.56 -0.75 4.63 4.42 1xxfB1 ASP 129 HB2 -0.02 -0.06 -0.26 -0.04 2.71 2.33 1xxfB1 ASP 129 HB3 -0.03 -0.13 0.21 -0.04 2.70 2.70 1xxfB1 ARG 130 H -0.01 0.16 0.17 -0.55 8.46 8.22 1xxfB1 ARG 130 HA 0.01 0.20 0.93 -0.75 4.34 4.73 1xxfB1 ARG 130 HB2 0.05 -0.02 0.09 -0.04 1.90 1.97 1xxfB1 ARG 130 HB3 0.03 0.01 0.01 -0.04 1.80 1.81 1xxfB1 ARG 130 HG2 0.01 0.16 0.13 -0.04 1.67 1.93 1xxfB1 ARG 130 HG3 0.02 -0.01 -0.15 -0.04 1.67 1.49 1xxfB1 ARG 130 HD2 0.08 -0.01 -0.05 -0.04 3.22 3.19 1xxfB1 ARG 130 HD3 0.04 0.00 -0.03 -0.04 3.22 3.19 1xxfB1 ASN 131 H -0.05 0.06 -0.06 -0.55 8.53 7.94 1xxfB1 ASN 131 HA -0.05 0.24 0.89 -0.75 4.76 5.09 1xxfB1 ASN 131 HB2 -0.03 0.00 0.13 -0.04 2.88 2.94 1xxfB1 ASN 131 HB3 -0.03 0.01 0.18 -0.04 2.79 2.90 1xxfB1 ASN 131 HD21 -0.01 0.03 -0.04 -0.04 7.03 6.97 1xxfB1 ASN 131 HD22 -0.01 0.00 -0.00 -0.04 7.74 7.68 1xxfB1 VAL 132 H -0.23 0.31 -0.47 -0.55 8.24 7.29 1xxfB1 VAL 132 HA -0.19 0.17 0.89 -0.75 4.13 4.23 1xxfB1 VAL 132 HB -0.20 -0.03 -0.17 -0.04 2.12 1.69 1xxfB1 VAL 132 HG13 -0.71 0.01 -0.20 -0.04 0.97 0.04 1xxfB1 VAL 132 HG23 -0.27 0.07 -0.00 -0.04 0.95 0.71 1xxfB1 ILE 132 H -0.22 0.12 0.08 -0.55 8.25 7.68 1xxfB1 ILE 132 HA -0.25 0.08 0.50 -0.75 4.18 3.77 1xxfB1 ILE 132 HB -0.11 0.03 0.03 -0.04 1.89 1.79 1xxfB1 ILE 132 HG12 -0.10 0.01 -0.61 -0.04 1.49 0.76 1xxfB1 ILE 132 HG13 -0.07 0.02 -0.10 -0.04 1.21 1.02 1xxfB1 ILE 132 HG23 -0.11 0.00 0.02 -0.04 0.93 0.81 1xxfB1 ILE 132 HD13 -0.12 -0.01 0.04 -0.04 0.88 0.75 1xxfB1 TYR 133 H -0.08 0.17 0.15 -0.55 8.29 7.99 1xxfB1 TYR 133 HA -0.15 0.16 0.86 -0.75 4.56 4.67 1xxfB1 TYR 133 HB2 -0.08 -0.00 0.07 -0.04 3.06 3.00 1xxfB1 TYR 133 HB3 -0.05 -0.04 -0.14 -0.04 2.98 2.71 1xxfB1 TYR 133 HD2 -0.17 -0.04 -0.06 -0.04 7.15 6.84 1xxfB1 TYR 133 HE2 -0.18 -0.01 -0.04 -0.04 6.85 6.58 1xxfB1 THR 134 H 0.09 0.16 0.13 -0.55 8.28 8.11 1xxfB1 THR 134 HA 0.00 0.19 0.85 -0.75 4.39 4.68 1xxfB1 THR 134 HB 0.03 0.03 0.06 -0.04 4.32 4.39 1xxfB1 THR 134 HG23 -0.00 0.01 -0.09 -0.04 1.22 1.10 1xxfB1 ASP 135 H 0.11 0.06 0.00 -0.55 8.40 8.03 1xxfB1 ASP 135 HA 0.13 0.27 0.97 -0.75 4.63 5.25 1xxfB1 ASP 135 HB2 0.10 -0.02 0.09 -0.04 2.71 2.84 1xxfB1 ASP 135 HB3 0.04 0.01 0.37 -0.04 2.70 3.08 1xxfB1 CYS 136 H -0.03 0.31 -0.13 -0.55 8.50 8.11 1xxfB1 CYS 136 HA 0.28 0.26 1.29 -0.75 4.58 5.66 1xxfB1 CYS 136 HB2 -0.09 0.22 0.06 -0.04 2.97 3.12 1xxfB1 CYS 136 HB3 -0.05 0.05 -0.13 -0.04 2.97 2.80 1xxfB1 TRP 137 H 0.48 0.87 0.34 -0.55 7.97 9.12 1xxfB1 TRP 137 HA 0.03 0.23 1.07 -0.75 4.62 5.19 1xxfB1 TRP 137 HB2 0.09 -0.03 0.00 -0.04 3.23 3.25 1xxfB1 TRP 137 HB3 -0.19 -0.02 -0.11 -0.04 3.23 2.86 1xxfB1 TRP 137 HD1 0.56 0.02 -0.43 -0.04 7.22 7.33 1xxfB1 TRP 137 HE1 0.29 -0.03 -0.16 -0.04 10.20 10.26 1xxfB1 TRP 137 HE3 0.13 -0.07 -0.26 -0.04 7.59 7.35 1xxfB1 TRP 137 HZ2 0.19 0.00 -0.06 -0.04 7.44 7.53 1xxfB1 TRP 137 HZ3 0.15 0.04 -0.15 -0.04 7.13 7.13 1xxfB1 TRP 137 HH2 0.14 0.03 -0.05 -0.04 7.19 7.27 1xxfB1 VAL 138 H 0.02 0.74 0.28 -0.55 8.24 8.74 1xxfB1 VAL 138 HA -0.06 0.27 1.06 -0.75 4.13 4.65 1xxfB1 VAL 138 HB 0.00 -0.04 -0.12 -0.04 2.12 1.92 1xxfB1 VAL 138 HG13 0.02 0.03 -0.11 -0.04 0.97 0.86 1xxfB1 VAL 138 HG23 0.13 0.01 -0.15 -0.04 0.95 0.91 1xxfB1 THR 139 H -0.24 0.31 0.22 -0.55 8.28 8.02 1xxfB1 THR 139 HA -0.31 0.32 1.07 -0.75 4.39 4.70 1xxfB1 THR 139 HB -0.67 0.03 0.08 -0.04 4.32 3.72 1xxfB1 THR 139 HG23 -1.48 -0.01 -0.11 -0.04 1.22 -0.42 1xxfB1 GLY 140 H -0.46 0.53 0.30 -0.55 8.43 8.25 1xxfB1 GLY 140 HA2 -0.47 0.04 0.40 -0.51 4.01 3.47 1xxfB1 GLY 140 HA3 -0.14 0.07 0.59 -0.51 4.01 4.03 1xxfB1 TRP 141 H 0.15 0.23 0.10 -0.55 7.97 7.91 1xxfB1 TRP 141 HA -0.04 0.17 0.76 -0.75 4.62 4.76 1xxfB1 TRP 141 HB2 -0.49 -0.00 0.06 -0.04 3.23 2.76 1xxfB1 TRP 141 HB3 -0.16 0.12 0.19 -0.04 3.23 3.33 1xxfB1 TRP 141 HD1 -0.07 0.12 -0.58 -0.04 7.22 6.65 1xxfB1 TRP 141 HE1 -0.05 0.18 -0.07 -0.04 10.20 10.22 1xxfB1 TRP 141 HE3 -0.28 0.02 -0.00 -0.04 7.59 7.29 1xxfB1 TRP 141 HZ2 -0.03 0.18 -0.18 -0.04 7.44 7.37 1xxfB1 TRP 141 HZ3 0.03 0.16 -0.34 -0.04 7.13 6.94 1xxfB1 TRP 141 HH2 0.00 0.06 -0.23 -0.04 7.19 6.98 1xxfB1 GLY 142 H 0.09 -0.01 -0.50 -0.55 8.43 7.46 1xxfB1 GLY 142 HA2 0.23 0.06 0.29 -0.51 4.01 4.09 1xxfB1 GLY 142 HA3 0.12 -0.08 -0.09 -0.51 4.01 3.45 1xxfB1 TYR 143 H 0.22 0.27 -0.15 -0.55 8.29 8.08 1xxfB1 TYR 143 HA 0.04 0.17 0.32 -0.75 4.56 4.34 1xxfB1 TYR 143 HB2 0.03 -0.21 -0.09 -0.04 3.06 2.76 1xxfB1 TYR 143 HB3 0.03 -0.10 -0.17 -0.04 2.98 2.70 1xxfB1 TYR 143 HD2 0.04 -0.07 -0.21 -0.04 7.15 6.87 1xxfB1 TYR 143 HE2 0.03 -0.07 -0.04 -0.04 6.85 6.74 1xxfB1 ARG 144 H 0.04 0.11 0.09 -0.55 8.46 8.16 1xxfB1 ARG 144 HA 0.05 0.54 0.62 -0.75 4.34 4.80 1xxfB1 ARG 144 HB2 0.00 -0.06 0.03 -0.04 1.90 1.84 1xxfB1 ARG 144 HB3 0.02 -0.08 0.19 -0.04 1.80 1.89 1xxfB1 ARG 144 HG2 0.03 0.19 0.02 -0.04 1.67 1.86 1xxfB1 ARG 144 HG3 0.03 0.03 -0.02 -0.04 1.67 1.68 1xxfB1 ARG 144 HD2 0.02 -0.02 0.01 -0.04 3.22 3.18 1xxfB1 ARG 144 HD3 0.01 -0.03 0.02 -0.04 3.22 3.17 1xxfB1 LYS 145 H 0.11 0.01 -0.29 -0.55 8.42 7.69 1xxfB1 LYS 145 HA 0.06 0.03 0.22 -0.75 4.32 3.87 1xxfB1 LYS 145 HB2 0.03 0.05 -0.02 -0.04 1.87 1.88 1xxfB1 LYS 145 HB3 0.02 0.27 0.17 -0.04 1.79 2.21 1xxfB1 LYS 145 HG2 -0.00 -0.11 -0.46 -0.04 1.46 0.85 1xxfB1 LYS 145 HG3 -0.01 -0.03 -0.35 -0.04 1.46 1.03 1xxfB1 LYS 145 HD2 0.00 0.06 -0.12 -0.04 1.69 1.59 1xxfB1 LYS 145 HD3 -0.00 0.01 -0.09 -0.04 1.68 1.55 1xxfB1 LYS 145 HE2 -0.03 -0.06 -0.08 -0.04 2.99 2.78 1xxfB1 LYS 145 HE3 -0.03 0.11 -0.14 -0.04 2.99 2.88 1xxfB1 LEU 146 H 0.08 0.15 0.03 -0.55 8.37 8.08 1xxfB1 LEU 146 HA 0.19 -0.07 0.41 -0.75 4.35 4.13 1xxfB1 LEU 146 HB2 0.07 -0.03 0.11 -0.04 1.64 1.75 1xxfB1 LEU 146 HB3 0.06 0.05 0.11 -0.04 1.64 1.82 1xxfB1 LEU 146 HG 0.06 0.06 -0.15 -0.04 1.64 1.57 1xxfB1 LEU 146 HD13 0.10 -0.05 0.08 -0.04 0.93 1.02 1xxfB1 LEU 146 HD23 0.05 0.00 0.01 -0.04 0.89 0.90 1xxfB1 ARG 148 H 0.18 0.01 0.26 -0.55 8.46 8.36 1xxfB1 ARG 148 HA 0.05 -0.01 0.34 -0.75 4.34 3.96 1xxfB1 ARG 148 HB2 0.02 0.53 0.70 -0.04 1.90 3.11 1xxfB1 ARG 148 HB3 0.00 -0.04 0.30 -0.04 1.80 2.01 1xxfB1 ARG 148 HG2 0.04 -0.11 -0.30 -0.04 1.67 1.26 1xxfB1 ARG 148 HG3 0.02 -0.00 -0.01 -0.04 1.67 1.64 1xxfB1 ARG 148 HD2 0.04 -0.02 0.04 -0.04 3.22 3.23 1xxfB1 ARG 148 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.18 1xxfB1 ASP 149 H -0.19 -0.04 0.19 -0.55 8.40 7.81 1xxfB1 ASP 149 HA -0.21 0.20 0.84 -0.75 4.63 4.70 1xxfB1 ASP 149 HB2 -0.13 0.24 -0.18 -0.04 2.71 2.60 1xxfB1 ASP 149 HB3 -0.46 -0.13 0.06 -0.04 2.70 2.13 1xxfB1 LYS 150 H -0.33 0.20 0.16 -0.55 8.42 7.90 1xxfB1 LYS 150 HA -0.41 0.17 0.90 -0.75 4.32 4.23 1xxfB1 LYS 150 HB2 -0.05 0.00 0.11 -0.04 1.87 1.89 1xxfB1 LYS 150 HB3 -0.12 -0.00 -0.05 -0.04 1.79 1.58 1xxfB1 LYS 150 HG2 -0.11 -0.09 0.02 -0.04 1.46 1.25 1xxfB1 LYS 150 HG3 -0.06 0.17 -0.22 -0.04 1.46 1.30 1xxfB1 LYS 150 HD2 -0.03 0.03 -0.02 -0.04 1.69 1.63 1xxfB1 LYS 150 HD3 -0.05 -0.02 -0.02 -0.04 1.68 1.55 1xxfB1 LYS 150 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.88 1xxfB1 LYS 150 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.91 1xxfB1 ILE 151 H 0.12 0.07 0.11 -0.55 8.25 8.00 1xxfB1 ILE 151 HA 0.27 0.17 0.39 -0.75 4.18 4.26 1xxfB1 ILE 151 HB 0.26 0.00 0.11 -0.04 1.89 2.22 1xxfB1 ILE 151 HG12 0.08 -0.02 -0.61 -0.04 1.49 0.90 1xxfB1 ILE 151 HG13 0.17 0.23 0.06 -0.04 1.21 1.62 1xxfB1 ILE 151 HG23 0.08 -0.04 0.11 -0.04 0.93 1.04 1xxfB1 ILE 151 HD13 -0.02 -0.04 -0.00 -0.04 0.88 0.78 1xxfB1 GLN 152 H 0.19 0.63 0.19 -0.55 8.47 8.93 1xxfB1 GLN 152 HA 0.08 -0.00 0.60 -0.75 4.36 4.28 1xxfB1 GLN 152 HB2 0.15 0.04 0.07 -0.04 2.15 2.36 1xxfB1 GLN 152 HB3 0.11 -0.08 0.02 -0.04 2.02 2.03 1xxfB1 GLN 152 HG2 0.07 0.15 0.01 -0.04 2.40 2.60 1xxfB1 GLN 152 HG3 0.05 0.06 -0.02 -0.04 2.39 2.44 1xxfB1 GLN 152 HE21 0.00 -0.08 -0.00 -0.04 6.97 6.85 1xxfB1 GLN 152 HE22 0.00 0.16 -0.09 -0.04 7.69 7.72 1xxfB1 ASN 153 H 0.08 0.10 0.19 -0.55 8.53 8.35 1xxfB1 ASN 153 HA 0.04 0.08 0.56 -0.75 4.76 4.69 1xxfB1 ASN 153 HB2 0.02 0.09 0.13 -0.04 2.88 3.08 1xxfB1 ASN 153 HB3 0.05 0.00 0.18 -0.04 2.79 2.99 1xxfB1 ASN 153 HD21 0.02 -0.04 -0.04 -0.04 7.03 6.93 1xxfB1 ASN 153 HD22 0.04 0.07 -0.05 -0.04 7.74 7.76 1xxfB1 THR 154 H 0.13 0.08 0.05 -0.55 8.28 7.99 1xxfB1 THR 154 HA 0.24 0.22 0.86 -0.75 4.39 4.95 1xxfB1 THR 154 HB 0.06 0.01 0.05 -0.04 4.32 4.40 1xxfB1 THR 154 HG23 0.06 0.02 -0.06 -0.04 1.22 1.19 1xxfB1 LEU 155 H 0.27 0.50 0.22 -0.55 8.37 8.82 1xxfB1 LEU 155 HA -1.13 0.06 0.27 -0.75 4.35 2.79 1xxfB1 LEU 155 HB2 -0.44 0.12 0.11 -0.04 1.64 1.39 1xxfB1 LEU 155 HB3 -0.12 -0.14 0.17 -0.04 1.64 1.51 1xxfB1 LEU 155 HG -0.44 0.07 -0.22 -0.04 1.64 1.01 1xxfB1 LEU 155 HD13 -1.55 0.00 -0.08 -0.04 0.93 -0.74 1xxfB1 LEU 155 HD23 -0.15 -0.01 -0.01 -0.04 0.89 0.68 1xxfB1 GLN 156 H -0.36 0.49 0.35 -0.55 8.47 8.39 1xxfB1 GLN 156 HA -0.05 0.13 0.57 -0.75 4.36 4.26 1xxfB1 GLN 156 HB2 -0.08 0.10 0.14 -0.04 2.15 2.27 1xxfB1 GLN 156 HB3 -0.07 -0.01 -0.07 -0.04 2.02 1.82 1xxfB1 GLN 156 HG2 0.00 0.08 -0.15 -0.04 2.40 2.28 1xxfB1 GLN 156 HG3 0.01 -0.11 -0.18 -0.04 2.39 2.06 1xxfB1 GLN 156 HE21 0.02 -0.09 -0.12 -0.04 6.97 6.74 1xxfB1 GLN 156 HE22 0.02 0.10 -0.30 -0.04 7.69 7.47 1xxfB1 LYS 157 H 0.04 0.37 0.32 -0.55 8.42 8.59 1xxfB1 LYS 157 HA -0.11 0.23 0.86 -0.75 4.32 4.55 1xxfB1 LYS 157 HB2 0.27 -0.08 -0.01 -0.04 1.87 2.01 1xxfB1 LYS 157 HB3 0.14 -0.00 -0.19 -0.04 1.79 1.69 1xxfB1 LYS 157 HG2 0.18 0.31 -0.07 -0.04 1.46 1.84 1xxfB1 LYS 157 HG3 0.43 -0.07 -0.26 -0.04 1.46 1.51 1xxfB1 LYS 157 HD2 0.18 -0.05 -0.11 -0.04 1.69 1.66 1xxfB1 LYS 157 HD3 0.32 -0.06 -0.09 -0.04 1.68 1.81 1xxfB1 LYS 157 HE2 0.11 0.25 -0.09 -0.04 2.99 3.21 1xxfB1 LYS 157 HE3 0.23 -0.05 -0.10 -0.04 2.99 3.03 1xxfB1 ALA 158 H 0.24 0.22 0.10 -0.55 8.40 8.41 1xxfB1 ALA 158 HA 0.12 0.04 0.50 -0.75 4.34 4.24 1xxfB1 ALA 158 HB3 0.03 0.05 -0.18 -0.04 1.41 1.27 1xxfB1 LYS 159 H -0.47 0.17 0.12 -0.55 8.42 7.69 1xxfB1 LYS 159 HA -1.05 0.24 0.84 -0.75 4.32 3.60 1xxfB1 LYS 159 HB2 -2.77 -0.06 0.06 -0.04 1.87 -0.94 1xxfB1 LYS 159 HB3 -0.64 -0.02 0.13 -0.04 1.79 1.22 1xxfB1 LYS 159 HG2 -0.44 0.01 -0.15 -0.04 1.46 0.83 1xxfB1 LYS 159 HG3 -1.10 0.11 0.02 -0.04 1.46 0.45 1xxfB1 LYS 159 HD2 -0.15 -0.04 -0.02 -0.04 1.69 1.43 1xxfB1 LYS 159 HD3 -0.18 -0.02 -0.01 -0.04 1.68 1.42 1xxfB1 LYS 159 HE2 -0.08 0.06 0.04 -0.04 2.99 2.97 1xxfB1 LYS 159 HE3 0.01 -0.09 0.09 -0.04 2.99 2.97 1xxfB1 ILE 160 H -0.33 0.51 0.21 -0.55 8.25 8.09 1xxfB1 ILE 160 HA -0.38 0.19 0.78 -0.75 4.18 4.02 1xxfB1 ILE 160 HB -0.17 -0.06 -0.17 -0.04 1.89 1.45 1xxfB1 ILE 160 HG12 -0.07 -0.01 -0.75 -0.04 1.49 0.62 1xxfB1 ILE 160 HG13 -0.00 -0.08 -0.31 -0.04 1.21 0.78 1xxfB1 ILE 160 HG23 -0.19 0.04 -0.34 -0.04 0.93 0.39 1xxfB1 ILE 160 HD13 0.18 0.05 -0.36 -0.04 0.88 0.71 1xxfB1 PRO 161 HA -0.20 0.06 0.60 -0.51 4.44 4.38 1xxfB1 PRO 161 HB2 -0.28 0.10 0.12 -0.04 2.28 2.18 1xxfB1 PRO 161 HB3 -0.20 -0.00 0.15 -0.04 2.02 1.93 1xxfB1 PRO 161 HG2 -0.73 -0.02 0.12 -0.04 2.03 1.35 1xxfB1 PRO 161 HG3 -0.43 0.04 0.04 -0.04 2.03 1.65 1xxfB1 PRO 161 HD2 -1.02 0.12 -0.01 -0.04 3.68 2.72 1xxfB1 PRO 161 HD3 -1.57 0.20 0.13 -0.04 3.65 2.37 1xxfB1 LEU 162 H -0.10 0.15 0.23 -0.55 8.37 8.10 1xxfB1 LEU 162 HA -0.12 0.14 0.62 -0.75 4.35 4.24 1xxfB1 LEU 162 HB2 -0.05 -0.05 0.13 -0.04 1.64 1.63 1xxfB1 LEU 162 HB3 -0.05 0.01 0.08 -0.04 1.64 1.63 1xxfB1 LEU 162 HG -0.00 0.06 0.08 -0.04 1.64 1.74 1xxfB1 LEU 162 HD13 0.13 -0.08 0.05 -0.04 0.93 0.99 1xxfB1 LEU 162 HD23 -0.11 0.02 -0.10 -0.04 0.89 0.66 1xxfB1 VAL 163 H -0.06 0.62 0.23 -0.55 8.24 8.47 1xxfB1 VAL 163 HA -0.05 0.12 0.86 -0.75 4.13 4.30 1xxfB1 VAL 163 HB -0.03 -0.04 -0.21 -0.04 2.12 1.79 1xxfB1 VAL 163 HG13 -0.02 0.05 -0.21 -0.04 0.97 0.74 1xxfB1 VAL 163 HG23 -0.07 0.01 -0.29 -0.04 0.95 0.56 1xxfB1 THR 164 H -0.03 0.13 0.10 -0.55 8.28 7.93 1xxfB1 THR 164 HA -0.03 0.13 0.42 -0.75 4.39 4.15 1xxfB1 THR 164 HB -0.02 0.00 0.15 -0.04 4.32 4.41 1xxfB1 THR 164 HG23 -0.03 0.05 0.07 -0.04 1.22 1.26 1xxfB1 ASN 165 H -0.02 0.19 0.21 -0.55 8.53 8.36 1xxfB1 ASN 165 HA -0.00 0.13 0.40 -0.75 4.76 4.53 1xxfB1 ASN 165 HB2 -0.03 0.08 0.16 -0.04 2.88 3.05 1xxfB1 ASN 165 HB3 0.02 -0.06 0.09 -0.04 2.79 2.80 1xxfB1 ASN 165 HD21 0.04 0.22 -0.03 -0.04 7.03 7.21 1xxfB1 ASN 165 HD22 0.04 -0.09 -0.22 -0.04 7.74 7.43 1xxfB1 GLU 166 H 0.01 0.03 -0.16 -0.55 8.60 7.93 1xxfB1 GLU 166 HA 0.02 0.13 0.35 -0.75 4.29 4.04 1xxfB1 GLU 166 HB2 0.01 0.01 0.09 -0.04 2.09 2.15 1xxfB1 GLU 166 HB3 0.00 -0.09 0.05 -0.04 1.99 1.91 1xxfB1 GLU 166 HG2 0.00 0.01 -0.05 -0.04 2.34 2.26 1xxfB1 GLU 166 HG3 0.01 0.04 -0.12 -0.04 2.34 2.23 1xxfB1 GLU 167 H 0.00 0.00 -0.23 -0.55 8.60 7.83 1xxfB1 GLU 167 HA 0.00 0.09 0.37 -0.75 4.29 3.99 1xxfB1 GLU 167 HB2 -0.01 -0.02 0.05 -0.04 2.09 2.06 1xxfB1 GLU 167 HB3 -0.01 0.07 -0.06 -0.04 1.99 1.94 1xxfB1 GLU 167 HG2 -0.01 -0.08 0.02 -0.04 2.34 2.22 1xxfB1 GLU 167 HG3 -0.02 0.01 0.02 -0.04 2.34 2.32 1xxfB1 CYS 168 H 0.02 0.58 -0.32 -0.55 8.50 8.23 1xxfB1 CYS 168 HA 0.06 0.03 0.22 -0.75 4.58 4.14 1xxfB1 CYS 168 HB2 0.02 0.07 -0.07 -0.04 2.97 2.95 1xxfB1 CYS 168 HB3 0.05 0.05 0.06 -0.04 2.97 3.09 1xxfB1 GLN 169 H 0.07 0.67 -0.11 -0.55 8.47 8.55 1xxfB1 GLN 169 HA 0.17 0.03 0.33 -0.75 4.36 4.13 1xxfB1 GLN 169 HB2 0.07 0.03 0.15 -0.04 2.15 2.36 1xxfB1 GLN 169 HB3 0.05 0.09 0.12 -0.04 2.02 2.25 1xxfB1 GLN 169 HG2 0.05 -0.05 0.01 -0.04 2.40 2.37 1xxfB1 GLN 169 HG3 0.07 -0.01 -0.13 -0.04 2.39 2.28 1xxfB1 GLN 169 HE21 0.15 0.58 0.23 -0.04 6.97 7.89 1xxfB1 GLN 169 HE22 0.15 -0.13 0.04 -0.04 7.69 7.71 1xxfB1 LYS 170 H 0.04 0.37 -0.40 -0.55 8.42 7.88 1xxfB1 LYS 170 HA 0.03 0.01 0.41 -0.75 4.32 4.03 1xxfB1 LYS 170 HB2 0.01 0.16 0.11 -0.04 1.87 2.11 1xxfB1 LYS 170 HB3 0.00 -0.06 0.04 -0.04 1.79 1.74 1xxfB1 LYS 170 HG2 0.02 -0.05 0.02 -0.04 1.46 1.41 1xxfB1 LYS 170 HG3 0.02 0.22 0.04 -0.04 1.46 1.69 1xxfB1 LYS 170 HD2 0.00 -0.04 -0.04 -0.04 1.69 1.57 1xxfB1 LYS 170 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 1xxfB1 LYS 170 HE2 0.01 0.00 -0.03 -0.04 2.99 2.92 1xxfB1 LYS 170 HE3 0.01 -0.02 -0.12 -0.04 2.99 2.82 1xxfB1 ARG 171 H 0.02 0.47 -0.32 -0.55 8.46 8.08 1xxfB1 ARG 171 HA -0.08 0.08 0.77 -0.75 4.34 4.36 1xxfB1 ARG 171 HB2 -0.11 0.07 0.12 -0.04 1.90 1.93 1xxfB1 ARG 171 HB3 -0.32 0.08 0.21 -0.04 1.80 1.73 1xxfB1 ARG 171 HG2 -0.10 0.13 0.16 -0.04 1.67 1.82 1xxfB1 ARG 171 HG3 -0.06 -0.09 -0.06 -0.04 1.67 1.42 1xxfB1 ARG 171 HD2 -0.07 -0.04 -0.11 -0.04 3.22 2.96 1xxfB1 ARG 171 HD3 -0.06 -0.11 -0.02 -0.04 3.22 2.99 1xxfB1 TYR 172 H 0.13 0.35 -0.56 -0.55 8.29 7.66 1xxfB1 TYR 172 HA 0.20 0.07 0.68 -0.75 4.56 4.76 1xxfB1 TYR 172 HB2 0.11 0.09 -0.03 -0.04 3.06 3.19 1xxfB1 TYR 172 HB3 0.30 -0.13 0.09 -0.04 2.98 3.20 1xxfB1 TYR 172 HD2 0.15 0.00 -0.11 -0.04 7.15 7.16 1xxfB1 TYR 172 HE2 -0.07 0.02 -0.06 -0.04 6.85 6.69 1xxfB1 ARG 173 H 0.09 0.19 -0.11 -0.55 8.46 8.08 1xxfB1 ARG 173 HA 0.08 0.16 0.46 -0.75 4.34 4.28 1xxfB1 ARG 173 HB2 0.03 -0.05 0.03 -0.04 1.90 1.86 1xxfB1 ARG 173 HB3 0.03 -0.02 0.09 -0.04 1.80 1.85 1xxfB1 ARG 173 HG2 0.02 -0.04 0.08 -0.04 1.67 1.69 1xxfB1 ARG 173 HG3 0.04 0.11 0.08 -0.04 1.67 1.86 1xxfB1 ARG 173 HD2 0.01 0.23 0.07 -0.04 3.22 3.49 1xxfB1 ARG 173 HD3 0.03 -0.12 0.01 -0.04 3.22 3.10 1xxfB1 GLY 173 H 0.06 0.04 -0.26 -0.55 8.43 7.73 1xxfB1 GLY 173 HA2 -0.10 0.08 0.41 -0.51 4.01 3.89 1xxfB1 GLY 173 HA3 -0.20 -0.04 0.26 -0.51 4.01 3.52 1xxfB1 HIS 174 H 0.14 0.59 -0.60 -0.55 8.41 8.00 1xxfB1 HIS 174 HA 0.02 0.13 0.79 -0.75 4.63 4.82 1xxfB1 HIS 174 HB2 0.20 0.05 -0.09 -0.04 3.26 3.38 1xxfB1 HIS 174 HB3 0.05 -0.03 0.00 -0.04 3.20 3.18 1xxfB1 HIS 174 HD2 -0.15 0.00 -0.03 -0.04 6.97 6.75 1xxfB1 HIS 174 HE1 0.25 -0.00 -0.09 -0.04 7.75 7.87 1xxfB1 LYS 175 H 0.11 0.18 0.08 -0.55 8.42 8.24 1xxfB1 LYS 175 HA 0.09 0.23 0.96 -0.75 4.32 4.84 1xxfB1 LYS 175 HB2 0.04 0.03 -0.01 -0.04 1.87 1.88 1xxfB1 LYS 175 HB3 0.04 0.01 0.19 -0.04 1.79 1.98 1xxfB1 LYS 175 HG2 0.03 -0.01 -0.03 -0.04 1.46 1.40 1xxfB1 LYS 175 HG3 0.04 -0.09 -0.20 -0.04 1.46 1.17 1xxfB1 LYS 175 HD2 0.06 0.04 -0.04 -0.04 1.69 1.71 1xxfB1 LYS 175 HD3 0.04 0.03 -0.03 -0.04 1.68 1.68 1xxfB1 LYS 175 HE2 0.03 -0.02 -0.07 -0.04 2.99 2.89 1xxfB1 LYS 175 HE3 0.04 -0.09 -0.25 -0.04 2.99 2.64 1xxfB1 ILE 176 H 0.10 0.28 0.02 -0.55 8.25 8.11 1xxfB1 ILE 176 HA 0.10 0.09 0.68 -0.75 4.18 4.30 1xxfB1 ILE 176 HB 0.07 -0.01 0.15 -0.04 1.89 2.06 1xxfB1 ILE 176 HG12 0.16 0.13 -0.11 -0.04 1.49 1.63 1xxfB1 ILE 176 HG13 0.12 -0.01 -0.27 -0.04 1.21 1.02 1xxfB1 ILE 176 HG23 0.01 0.01 -0.15 -0.04 0.93 0.76 1xxfB1 ILE 176 HD13 0.02 -0.00 -0.29 -0.04 0.88 0.58 1xxfB1 THR 177 H 0.04 0.22 0.11 -0.55 8.28 8.10 1xxfB1 THR 177 HA 0.04 0.15 0.48 -0.75 4.39 4.30 1xxfB1 THR 177 HB 0.00 -0.06 0.17 -0.04 4.32 4.40 1xxfB1 THR 177 HG23 0.01 0.09 -0.01 -0.04 1.22 1.28 1xxfB1 HIS 178 H 0.10 0.17 0.19 -0.55 8.41 8.32 1xxfB1 HIS 178 HA -0.02 0.16 0.53 -0.75 4.63 4.55 1xxfB1 HIS 178 HB2 -0.02 0.01 0.16 -0.04 3.26 3.37 1xxfB1 HIS 178 HB3 -0.04 -0.00 0.10 -0.04 3.20 3.21 1xxfB1 HIS 178 HD2 -0.02 -0.03 0.07 -0.04 6.97 6.95 1xxfB1 HIS 178 HE1 -0.03 -0.00 0.00 -0.04 7.75 7.67 1xxfB1 LYS 179 H -0.02 -0.02 -0.34 -0.55 8.42 7.48 1xxfB1 LYS 179 HA -0.07 0.14 0.52 -0.75 4.32 4.15 1xxfB1 LYS 179 HB2 -0.15 -0.00 -0.02 -0.04 1.87 1.65 1xxfB1 LYS 179 HB3 -0.12 -0.02 0.15 -0.04 1.79 1.76 1xxfB1 LYS 179 HG2 -0.09 -0.12 0.06 -0.04 1.46 1.27 1xxfB1 LYS 179 HG3 -0.31 0.06 0.05 -0.04 1.46 1.22 1xxfB1 LYS 179 HD2 -0.42 0.00 0.04 -0.04 1.69 1.28 1xxfB1 LYS 179 HD3 -0.20 0.03 0.00 -0.04 1.68 1.48 1xxfB1 LYS 179 HE2 -0.02 0.02 0.03 -0.04 2.99 2.98 1xxfB1 LYS 179 HE3 -0.06 0.04 0.03 -0.04 2.99 2.95 1xxfB1 MET 180 H -0.05 0.40 -0.49 -0.55 8.47 7.79 1xxfB1 MET 180 HA 0.02 0.12 1.07 -0.75 4.52 4.97 1xxfB1 MET 180 HB2 0.01 0.09 -0.04 -0.04 2.15 2.16 1xxfB1 MET 180 HB3 -0.00 0.00 -0.01 -0.04 2.03 1.99 1xxfB1 MET 180 HG2 0.09 -0.01 -0.15 -0.04 2.63 2.53 1xxfB1 MET 180 HG3 0.02 -0.17 -0.21 -0.04 2.56 2.15 1xxfB1 MET 180 HE3 0.07 0.10 0.21 -0.04 2.10 2.44 1xxfB1 ILE 181 H 0.01 0.73 0.29 -0.55 8.25 8.73 1xxfB1 ILE 181 HA -0.05 0.12 0.79 -0.75 4.18 4.29 1xxfB1 ILE 181 HB -0.03 0.00 -0.29 -0.04 1.89 1.54 1xxfB1 ILE 181 HG12 -0.06 0.10 -0.09 -0.04 1.49 1.40 1xxfB1 ILE 181 HG13 -0.05 0.01 0.11 -0.04 1.21 1.24 1xxfB1 ILE 181 HG23 -0.00 0.00 -0.29 -0.04 0.93 0.60 1xxfB1 ILE 181 HD13 -0.00 -0.02 -0.06 -0.04 0.88 0.75 1xxfB1 CYS 182 H -0.03 0.21 0.15 -0.55 8.50 8.28 1xxfB1 CYS 182 HA 0.07 0.48 1.06 -0.75 4.58 5.42 1xxfB1 CYS 182 HB2 -0.01 -0.04 -0.10 -0.04 2.97 2.77 1xxfB1 CYS 182 HB3 -0.01 0.10 -0.18 -0.04 2.97 2.84 1xxfB1 ALA 183 H 0.07 0.51 0.18 -0.55 8.40 8.61 1xxfB1 ALA 183 HA -0.10 0.12 0.64 -0.75 4.34 4.25 1xxfB1 ALA 183 HB3 -0.19 0.01 -0.26 -0.04 1.41 0.93 1xxfB1 GLY 184 H -0.17 0.69 0.22 -0.55 8.43 8.63 1xxfB1 GLY 184 HA2 -0.06 0.12 0.41 -0.51 4.01 3.97 1xxfB1 GLY 184 HA3 -0.03 -0.03 0.41 -0.51 4.01 3.85 1xxfB1 TYR 184 H 0.12 0.21 0.19 -0.55 8.29 8.26 1xxfB1 TYR 184 HA -0.04 0.20 0.96 -0.75 4.56 4.92 1xxfB1 TYR 184 HB2 -0.03 0.13 0.23 -0.04 3.06 3.35 1xxfB1 TYR 184 HB3 -0.03 -0.12 0.13 -0.04 2.98 2.92 1xxfB1 TYR 184 HD2 -0.04 -0.02 0.08 -0.04 7.15 7.12 1xxfB1 TYR 184 HE2 -0.09 0.08 0.08 -0.04 6.85 6.88 1xxfB1 ARG 185 H 0.07 0.22 0.18 -0.55 8.46 8.38 1xxfB1 ARG 185 HA 0.01 0.07 0.38 -0.75 4.34 4.05 1xxfB1 ARG 185 HB2 0.01 0.02 0.16 -0.04 1.90 2.05 1xxfB1 ARG 185 HB3 0.03 0.02 0.06 -0.04 1.80 1.87 1xxfB1 ARG 185 HG2 0.00 0.02 0.09 -0.04 1.67 1.74 1xxfB1 ARG 185 HG3 -0.00 0.01 0.07 -0.04 1.67 1.71 1xxfB1 ARG 185 HD2 -0.00 0.01 0.01 -0.04 3.22 3.20 1xxfB1 ARG 185 HD3 0.00 -0.01 0.02 -0.04 3.22 3.20 1xxfB1 GLU 186 H 0.09 0.03 -0.37 -0.55 8.60 7.81 1xxfB1 GLU 186 HA 0.01 0.19 0.88 -0.75 4.29 4.62 1xxfB1 GLU 186 HB2 -0.00 0.04 0.00 -0.04 2.09 2.08 1xxfB1 GLU 186 HB3 -0.01 0.03 0.09 -0.04 1.99 2.06 1xxfB1 GLU 186 HG2 0.02 -0.11 -0.15 -0.04 2.34 2.06 1xxfB1 GLU 186 HG3 -0.00 0.02 -0.02 -0.04 2.34 2.29 1xxfB1 GLY 187 H 0.09 0.33 -0.27 -0.55 8.43 8.04 1xxfB1 GLY 187 HA2 0.07 -0.02 0.18 -0.51 4.01 3.73 1xxfB1 GLY 187 HA3 0.02 0.20 0.24 -0.51 4.01 3.97 1xxfB1 GLY 188 H 0.01 0.48 0.12 -0.55 8.43 8.49 1xxfB1 GLY 188 HA2 -0.03 0.02 0.37 -0.51 4.01 3.86 1xxfB1 GLY 188 HA3 -0.08 0.13 0.61 -0.51 4.01 4.15 1xxfB1 LYS 188 H 0.05 0.20 -0.31 -0.55 8.42 7.80 1xxfB1 LYS 188 HA 0.02 0.63 1.00 -0.75 4.32 5.22 1xxfB1 LYS 188 HB2 0.22 -0.08 0.06 -0.04 1.87 2.03 1xxfB1 LYS 188 HB3 0.07 0.01 -0.06 -0.04 1.79 1.76 1xxfB1 LYS 188 HG2 -0.06 0.23 0.03 -0.04 1.46 1.62 1xxfB1 LYS 188 HG3 -0.23 -0.14 -0.16 -0.04 1.46 0.90 1xxfB1 LYS 188 HD2 -0.38 -0.04 0.05 -0.04 1.69 1.28 1xxfB1 LYS 188 HD3 -0.04 -0.04 0.05 -0.04 1.68 1.61 1xxfB1 LYS 188 HE2 -0.10 0.17 0.08 -0.04 2.99 3.10 1xxfB1 LYS 188 HE3 -0.25 -0.09 0.03 -0.04 2.99 2.64 1xxfB1 ASP 189 H 0.04 0.66 0.24 -0.55 8.40 8.79 1xxfB1 ASP 189 HA 0.07 0.06 0.35 -0.75 4.63 4.35 1xxfB1 ASP 189 HB2 0.05 0.16 -0.14 -0.04 2.71 2.74 1xxfB1 ASP 189 HB3 0.03 -0.04 -0.21 -0.04 2.70 2.44 1xxfB1 ALA 190 H 0.02 0.10 0.10 -0.55 8.40 8.07 1xxfB1 ALA 190 HA 0.02 0.22 0.64 -0.75 4.34 4.46 1xxfB1 ALA 190 HB3 -0.02 -0.00 -0.04 -0.04 1.41 1.31 1xxfB1 CYS 191 H 0.02 0.27 0.02 -0.55 8.50 8.26 1xxfB1 CYS 191 HA -0.00 0.17 0.53 -0.75 4.58 4.52 1xxfB1 CYS 191 HB2 0.06 0.09 -0.57 -0.04 2.97 2.51 1xxfB1 CYS 191 HB3 0.11 0.13 -0.22 -0.04 2.97 2.95 1xxfB1 LYS 192 H -0.10 0.14 0.03 -0.55 8.42 7.94 1xxfB1 LYS 192 HA -0.16 -0.01 0.39 -0.75 4.32 3.78 1xxfB1 LYS 192 HB2 -1.06 -0.04 0.13 -0.04 1.87 0.86 1xxfB1 LYS 192 HB3 -0.75 0.11 0.01 -0.04 1.79 1.12 1xxfB1 LYS 192 HG2 -0.16 0.05 0.06 -0.04 1.46 1.37 1xxfB1 LYS 192 HG3 -0.13 -0.04 0.07 -0.04 1.46 1.32 1xxfB1 LYS 192 HD2 -0.10 -0.07 0.05 -0.04 1.69 1.53 1xxfB1 LYS 192 HD3 -0.19 0.07 0.04 -0.04 1.68 1.55 1xxfB1 LYS 192 HE2 -0.03 0.04 0.03 -0.04 2.99 2.98 1xxfB1 LYS 192 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.95 1xxfB1 GLY 193 H -0.08 0.07 0.26 -0.55 8.43 8.13 1xxfB1 GLY 193 HA2 -0.01 0.18 0.33 -0.51 4.01 4.00 1xxfB1 GLY 193 HA3 0.11 0.22 0.86 -0.51 4.01 4.68 1xxfB1 ASP 194 H 0.02 0.40 0.15 -0.55 8.40 8.42 1xxfB1 ASP 194 HA 0.12 0.18 0.89 -0.75 4.63 5.06 1xxfB1 ASP 194 HB2 0.01 0.01 0.05 -0.04 2.71 2.74 1xxfB1 ASP 194 HB3 0.02 0.03 0.08 -0.04 2.70 2.79 1xxfB1 SER 195 H 0.02 -0.05 -0.04 -0.55 8.46 7.84 1xxfB1 SER 195 HA 0.04 0.09 0.25 -0.75 4.49 4.11 1xxfB1 SER 195 HB2 -0.04 0.01 0.10 -0.04 3.95 3.98 1xxfB1 SER 195 HB3 -0.20 0.01 -0.02 -0.04 3.93 3.68 1xxfB1 GLY 196 H 0.01 0.53 0.25 -0.55 8.43 8.67 1xxfB1 GLY 196 HA2 0.03 -0.18 0.45 -0.51 4.01 3.80 1xxfB1 GLY 196 HA3 0.01 0.28 0.64 -0.51 4.01 4.43 1xxfB1 GLY 197 H 0.06 0.43 -0.86 -0.55 8.43 7.52 1xxfB1 GLY 197 HA2 0.09 -0.01 0.36 -0.51 4.01 3.94 1xxfB1 GLY 197 HA3 0.06 0.18 0.41 -0.51 4.01 4.15 1xxfB1 PRO 198 HA 0.13 0.23 0.78 -0.51 4.44 5.06 1xxfB1 PRO 198 HB2 0.25 -0.07 0.02 -0.04 2.28 2.44 1xxfB1 PRO 198 HB3 0.21 0.05 0.04 -0.04 2.02 2.28 1xxfB1 PRO 198 HG2 0.13 -0.04 0.10 -0.04 2.03 2.18 1xxfB1 PRO 198 HG3 0.25 0.10 0.02 -0.04 2.03 2.36 1xxfB1 PRO 198 HD2 -0.03 0.13 0.30 -0.04 3.68 4.05 1xxfB1 PRO 198 HD3 0.09 0.14 0.23 -0.04 3.65 4.07 1xxfB1 LEU 198 H 0.08 0.37 0.18 -0.55 8.37 8.46 1xxfB1 LEU 198 HA -0.01 0.32 0.93 -0.75 4.35 4.84 1xxfB1 LEU 198 HB2 -0.17 -0.00 -0.20 -0.04 1.64 1.22 1xxfB1 LEU 198 HB3 -0.10 -0.30 0.23 -0.04 1.64 1.43 1xxfB1 LEU 198 HG -0.19 -0.03 -0.12 -0.04 1.64 1.26 1xxfB1 LEU 198 HD13 -0.33 0.07 -0.25 -0.04 0.93 0.38 1xxfB1 LEU 198 HD23 -0.79 -0.01 -0.21 -0.04 0.89 -0.17 1xxfB1 SER 198 H 0.15 0.26 -0.01 -0.55 8.46 8.31 1xxfB1 SER 198 HA 0.16 0.29 0.74 -0.75 4.49 4.93 1xxfB1 SER 198 HB2 0.76 -0.02 -0.03 -0.04 3.95 4.63 1xxfB1 SER 198 HB3 0.40 -0.03 0.01 -0.04 3.93 4.27 1xxfB1 CYS 201 H 0.18 0.34 0.40 -0.55 8.50 8.87 1xxfB1 CYS 201 HA 0.26 0.35 1.15 -0.75 4.58 5.58 1xxfB1 CYS 201 HB2 -0.60 -0.03 0.12 -0.04 2.97 2.42 1xxfB1 CYS 201 HB3 -0.16 -0.07 -0.17 -0.04 2.97 2.53 1xxfB1 LYS 202 H -0.19 0.63 0.29 -0.55 8.42 8.59 1xxfB1 LYS 202 HA -0.88 0.16 0.46 -0.75 4.32 3.31 1xxfB1 LYS 202 HB2 -1.51 0.04 0.09 -0.04 1.87 0.46 1xxfB1 LYS 202 HB3 -0.36 -0.05 0.18 -0.04 1.79 1.52 1xxfB1 LYS 202 HG2 -0.51 -0.16 -0.19 -0.04 1.46 0.55 1xxfB1 LYS 202 HG3 -1.52 0.04 -0.21 -0.04 1.46 -0.27 1xxfB1 LYS 202 HD2 -0.28 0.04 -0.04 -0.04 1.69 1.37 1xxfB1 LYS 202 HD3 -0.19 -0.04 -0.04 -0.04 1.68 1.37 1xxfB1 LYS 202 HE2 -0.16 -0.09 -0.07 -0.04 2.99 2.63 1xxfB1 LYS 202 HE3 -0.10 0.07 -0.10 -0.04 2.99 2.82 1xxfB1 HIS 202 H -0.08 0.83 0.35 -0.55 8.41 8.96 1xxfB1 HIS 202 HA -0.01 0.08 0.99 -0.75 4.63 4.94 1xxfB1 HIS 202 HB2 0.21 -0.01 -0.18 -0.04 3.26 3.24 1xxfB1 HIS 202 HB3 0.20 0.07 0.14 -0.04 3.20 3.57 1xxfB1 HIS 202 HD2 0.03 0.01 -0.05 -0.04 6.97 6.92 1xxfB1 HIS 202 HE1 -0.02 -0.01 0.01 -0.04 7.75 7.68 1xxfB1 ASN 202 H -0.16 0.16 0.12 -0.55 8.53 8.11 1xxfB1 ASN 202 HA -0.16 0.04 0.33 -0.75 4.76 4.22 1xxfB1 ASN 202 HB2 -0.15 0.33 0.42 -0.04 2.88 3.44 1xxfB1 ASN 202 HB3 -0.13 0.00 0.25 -0.04 2.79 2.87 1xxfB1 ASN 202 HD21 -0.28 -0.01 -0.04 -0.04 7.03 6.66 1xxfB1 ASN 202 HD22 -0.15 0.03 -0.01 -0.04 7.74 7.57 1xxfB1 GLU 202 H -0.14 0.02 -0.13 -0.55 8.60 7.81 1xxfB1 GLU 202 HA -0.15 -0.01 0.21 -0.75 4.29 3.60 1xxfB1 GLU 202 HB2 -0.06 0.35 0.04 -0.04 2.09 2.38 1xxfB1 GLU 202 HB3 -0.05 -0.00 0.18 -0.04 1.99 2.08 1xxfB1 GLU 202 HG2 -0.06 -0.10 -0.24 -0.04 2.34 1.89 1xxfB1 GLU 202 HG3 -0.04 0.03 -0.07 -0.04 2.34 2.22 1xxfB1 VAL 202 H -0.16 0.13 -0.65 -0.55 8.24 7.02 1xxfB1 VAL 202 HA -0.12 0.21 0.97 -0.75 4.13 4.43 1xxfB1 VAL 202 HB -0.03 0.09 -0.02 -0.04 2.12 2.11 1xxfB1 VAL 202 HG13 -0.27 0.03 -0.05 -0.04 0.97 0.64 1xxfB1 VAL 202 HG23 -0.04 0.05 -0.19 -0.04 0.95 0.73 1xxfB1 TRP 203 H -0.00 0.16 0.14 -0.55 7.97 7.73 1xxfB1 TRP 203 HA -0.12 0.19 0.76 -0.75 4.62 4.70 1xxfB1 TRP 203 HB2 -0.64 -0.00 0.11 -0.04 3.23 2.66 1xxfB1 TRP 203 HB3 -0.46 -0.02 -0.04 -0.04 3.23 2.68 1xxfB1 TRP 203 HD1 -0.01 0.03 -0.00 -0.04 7.22 7.20 1xxfB1 TRP 203 HE1 0.03 0.05 -0.06 -0.04 10.20 10.18 1xxfB1 TRP 203 HE3 0.26 -0.10 -0.27 -0.04 7.59 7.44 1xxfB1 TRP 203 HZ2 -0.13 0.03 -0.06 -0.04 7.44 7.24 1xxfB1 TRP 203 HZ3 0.56 0.09 -0.18 -0.04 7.13 7.55 1xxfB1 TRP 203 HH2 -0.06 0.01 -0.09 -0.04 7.19 7.01 1xxfB1 HIS 204 H 0.08 0.21 0.30 -0.55 8.41 8.46 1xxfB1 HIS 204 HA -0.07 0.60 0.89 -0.75 4.63 5.29 1xxfB1 HIS 204 HB2 -0.16 0.00 0.10 -0.04 3.26 3.16 1xxfB1 HIS 204 HB3 -0.06 -0.05 -0.14 -0.04 3.20 2.91 1xxfB1 HIS 204 HD2 0.04 0.06 -0.04 -0.04 6.97 6.98 1xxfB1 HIS 204 HE1 0.02 -0.02 -0.11 -0.04 7.75 7.60 1xxfB1 LEU 209 H 0.00 0.50 0.13 -0.55 8.37 8.46 1xxfB1 LEU 209 HA 0.00 0.03 0.55 -0.75 4.35 4.18 1xxfB1 LEU 209 HB2 -0.06 0.07 -0.02 -0.04 1.64 1.59 1xxfB1 LEU 209 HB3 0.03 -0.02 0.17 -0.04 1.64 1.77 1xxfB1 LEU 209 HG 0.06 0.00 -0.16 -0.04 1.64 1.51 1xxfB1 LEU 209 HD13 0.07 -0.00 -0.03 -0.04 0.93 0.93 1xxfB1 LEU 209 HD23 0.08 0.02 -0.07 -0.04 0.89 0.87 1xxfB1 VAL 210 H -0.04 0.47 0.18 -0.55 8.24 8.30 1xxfB1 VAL 210 HA -0.00 -0.01 0.51 -0.75 4.13 3.87 1xxfB1 VAL 210 HB -0.14 0.19 0.15 -0.04 2.12 2.28 1xxfB1 VAL 210 HG13 0.04 -0.02 -0.09 -0.04 0.97 0.86 1xxfB1 VAL 210 HG23 -0.60 0.02 0.00 -0.04 0.95 0.33 1xxfB1 GLY 211 H -0.02 0.26 0.15 -0.55 8.43 8.28 1xxfB1 GLY 211 HA2 0.07 0.53 0.94 -0.51 4.01 5.04 1xxfB1 GLY 211 HA3 0.00 -0.02 0.16 -0.51 4.01 3.64 1xxfB1 ILE 212 H 0.17 0.07 0.21 -0.55 8.25 8.15 1xxfB1 ILE 212 HA 0.16 0.41 1.04 -0.75 4.18 5.04 1xxfB1 ILE 212 HB 0.08 -0.12 0.12 -0.04 1.89 1.93 1xxfB1 ILE 212 HG12 0.10 0.11 -0.23 -0.04 1.49 1.43 1xxfB1 ILE 212 HG13 0.09 -0.09 -0.43 -0.04 1.21 0.74 1xxfB1 ILE 212 HG23 0.08 0.10 -0.23 -0.04 0.93 0.85 1xxfB1 ILE 212 HD13 0.05 -0.00 -0.09 -0.04 0.88 0.79 1xxfB1 THR 213 H 0.16 0.66 0.02 -0.55 8.28 8.57 1xxfB1 THR 213 HA -0.40 0.00 0.27 -0.75 4.39 3.51 1xxfB1 THR 213 HB 0.03 -0.08 0.11 -0.04 4.32 4.34 1xxfB1 THR 213 HG23 -0.09 -0.05 -0.42 -0.04 1.22 0.62 1xxfB1 SER 214 H -0.29 0.23 0.28 -0.55 8.46 8.13 1xxfB1 SER 214 HA 0.34 0.05 0.96 -0.75 4.49 5.08 1xxfB1 SER 214 HB2 0.14 0.06 -0.00 -0.04 3.95 4.10 1xxfB1 SER 214 HB3 0.04 0.23 0.19 -0.04 3.93 4.36 1xxfB1 TRP 215 H -0.34 0.53 0.34 -0.55 7.97 7.96 1xxfB1 TRP 215 HA -0.14 0.12 0.52 -0.75 4.62 4.37 1xxfB1 TRP 215 HB2 -0.17 -0.08 0.16 -0.04 3.23 3.11 1xxfB1 TRP 215 HB3 -0.22 0.09 -0.17 -0.04 3.23 2.89 1xxfB1 TRP 215 HD1 -0.16 -0.10 -0.24 -0.04 7.22 6.69 1xxfB1 TRP 215 HE1 -0.15 0.06 -0.18 -0.04 10.20 9.89 1xxfB1 TRP 215 HE3 -0.26 -0.05 -0.12 -0.04 7.59 7.12 1xxfB1 TRP 215 HZ2 -0.26 0.06 -0.10 -0.04 7.44 7.09 1xxfB1 TRP 215 HZ3 -0.81 0.02 -0.11 -0.04 7.13 6.18 1xxfB1 TRP 215 HH2 -0.73 0.04 -0.13 -0.04 7.19 6.34 1xxfB1 GLY 216 H 0.35 0.25 0.17 -0.55 8.43 8.65 1xxfB1 GLY 216 HA2 -0.36 0.06 0.33 -0.51 4.01 3.53 1xxfB1 GLY 216 HA3 -0.13 0.15 0.46 -0.51 4.01 3.98 1xxfB1 GLU 217 H 0.28 0.24 0.01 -0.55 8.60 8.58 1xxfB1 GLU 217 HA 0.19 0.03 0.58 -0.75 4.29 4.33 1xxfB1 GLU 217 HB2 0.40 -0.00 0.09 -0.04 2.09 2.53 1xxfB1 GLU 217 HB3 0.15 0.06 0.17 -0.04 1.99 2.32 1xxfB1 GLU 217 HG2 0.08 -0.02 -0.15 -0.04 2.34 2.21 1xxfB1 GLU 217 HG3 0.15 -0.03 -0.02 -0.04 2.34 2.40 1xxfB1 GLY 218 H 0.09 0.20 0.22 -0.55 8.43 8.39 1xxfB1 GLY 218 HA2 0.05 -0.01 0.30 -0.51 4.01 3.84 1xxfB1 GLY 218 HA3 0.05 0.09 0.56 -0.51 4.01 4.20 1xxfB1 CYS 219 H 0.03 0.22 0.03 -0.55 8.50 8.23 1xxfB1 CYS 219 HA 0.02 0.18 0.63 -0.75 4.58 4.66 1xxfB1 CYS 219 HB2 0.05 -0.12 -0.03 -0.04 2.97 2.83 1xxfB1 CYS 219 HB3 0.04 0.10 -0.24 -0.04 2.97 2.83 1xxfB1 ALA 220 H 0.02 0.20 -0.03 -0.55 8.40 8.04 1xxfB1 ALA 220 HA 0.04 0.07 0.13 -0.75 4.34 3.82 1xxfB1 ALA 220 HB3 0.03 0.01 -0.26 -0.04 1.41 1.14 1xxfB1 GLN 221 H 0.01 0.12 -0.25 -0.55 8.47 7.81 1xxfB1 GLN 221 HA 0.01 0.16 0.54 -0.75 4.36 4.32 1xxfB1 GLN 221 HB2 -0.00 0.09 -0.06 -0.04 2.15 2.13 1xxfB1 GLN 221 HB3 -0.00 0.01 0.01 -0.04 2.02 2.01 1xxfB1 GLN 221 HG2 0.02 0.03 -0.16 -0.04 2.40 2.25 1xxfB1 GLN 221 HG3 0.02 0.07 -0.01 -0.04 2.39 2.43 1xxfB1 GLN 221 HE21 0.03 -0.04 -0.07 -0.04 6.97 6.85 1xxfB1 GLN 221 HE22 0.04 0.22 -0.17 -0.04 7.69 7.74 1xxfB1 ARG 222 H -0.00 0.11 0.07 -0.55 8.46 8.08 1xxfB1 ARG 222 HA -0.00 0.07 0.23 -0.75 4.34 3.89 1xxfB1 ARG 222 HB2 -0.01 -0.06 0.16 -0.04 1.90 1.96 1xxfB1 ARG 222 HB3 -0.01 0.04 -0.01 -0.04 1.80 1.78 1xxfB1 ARG 222 HG2 -0.00 0.07 0.05 -0.04 1.67 1.75 1xxfB1 ARG 222 HG3 -0.00 -0.01 0.06 -0.04 1.67 1.67 1xxfB1 ARG 222 HD2 -0.00 -0.02 0.03 -0.04 3.22 3.19 1xxfB1 ARG 222 HD3 -0.01 -0.03 0.02 -0.04 3.22 3.17 1xxfB1 GLU 223 H -0.01 0.22 0.09 -0.55 8.60 8.36 1xxfB1 GLU 223 HA -0.03 -0.04 0.29 -0.75 4.29 3.74 1xxfB1 GLU 223 HB2 -0.05 0.20 -0.06 -0.04 2.09 2.14 1xxfB1 GLU 223 HB3 -0.06 -0.04 0.21 -0.04 1.99 2.06 1xxfB1 GLU 223 HG2 -0.02 0.07 -0.06 -0.04 2.34 2.29 1xxfB1 GLU 223 HG3 -0.02 -0.03 -0.05 -0.04 2.34 2.20 1xxfB1 ARG 224 H -0.04 0.30 -0.44 -0.55 8.46 7.73 1xxfB1 ARG 224 HA -0.27 0.25 0.78 -0.75 4.34 4.35 1xxfB1 ARG 224 HB2 -0.04 -0.17 -0.13 -0.04 1.90 1.53 1xxfB1 ARG 224 HB3 -0.05 -0.05 0.04 -0.04 1.80 1.70 1xxfB1 ARG 224 HG2 -0.10 0.25 -0.54 -0.04 1.67 1.24 1xxfB1 ARG 224 HG3 -0.05 -0.09 -0.11 -0.04 1.67 1.37 1xxfB1 ARG 224 HD2 -0.26 -0.18 0.05 -0.04 3.22 2.80 1xxfB1 ARG 224 HD3 -0.46 0.22 0.16 -0.04 3.22 3.09 1xxfB1 PRO 225 HA 0.00 0.02 0.40 -0.51 4.44 4.36 1xxfB1 PRO 225 HB2 0.01 -0.04 -0.29 -0.04 2.28 1.92 1xxfB1 PRO 225 HB3 -0.02 -0.03 -0.30 -0.04 2.02 1.63 1xxfB1 PRO 225 HG2 0.12 0.03 -0.11 -0.04 2.03 2.03 1xxfB1 PRO 225 HG3 -0.00 0.01 -0.17 -0.04 2.03 1.82 1xxfB1 PRO 225 HD2 -0.20 0.29 -0.09 -0.04 3.68 3.63 1xxfB1 PRO 225 HD3 -0.07 0.05 -0.40 -0.04 3.65 3.19 1xxfB1 GLY 226 H 0.03 0.39 0.35 -0.55 8.43 8.66 1xxfB1 GLY 226 HA2 -0.21 0.08 0.60 -0.51 4.01 3.97 1xxfB1 GLY 226 HA3 -0.13 -0.04 0.39 -0.51 4.01 3.71 1xxfB1 VAL 227 H -0.74 0.62 0.34 -0.55 8.24 7.91 1xxfB1 VAL 227 HA -0.31 0.19 0.82 -0.75 4.13 4.08 1xxfB1 VAL 227 HB -2.34 -0.13 0.01 -0.04 2.12 -0.38 1xxfB1 VAL 227 HG13 -0.37 0.00 -0.18 -0.04 0.97 0.38 1xxfB1 VAL 227 HG23 -1.63 0.02 -0.15 -0.04 0.95 -0.85 1xxfB1 TYR 228 H 0.12 1.02 0.36 -0.55 8.29 9.24 1xxfB1 TYR 228 HA -0.07 0.26 0.98 -0.75 4.56 4.99 1xxfB1 TYR 228 HB2 -0.05 0.07 -0.09 -0.04 3.06 2.94 1xxfB1 TYR 228 HB3 -0.02 -0.21 -0.15 -0.04 2.98 2.55 1xxfB1 TYR 228 HD2 -0.08 0.13 -0.35 -0.04 7.15 6.81 1xxfB1 TYR 228 HE2 -0.07 0.07 -0.16 -0.04 6.85 6.64 1xxfB1 THR 229 H 0.12 0.45 0.30 -0.55 8.28 8.60 1xxfB1 THR 229 HA 0.07 0.12 0.71 -0.75 4.39 4.54 1xxfB1 THR 229 HB 0.04 -0.02 0.15 -0.04 4.32 4.45 1xxfB1 THR 229 HG23 -0.09 -0.00 -0.29 -0.04 1.22 0.80 1xxfB1 ASN 230 H 0.09 0.61 0.28 -0.55 8.53 8.96 1xxfB1 ASN 230 HA 0.05 0.15 0.47 -0.75 4.76 4.68 1xxfB1 ASN 230 HB2 -0.01 0.03 -0.47 -0.04 2.88 2.38 1xxfB1 ASN 230 HB3 0.03 -0.11 0.15 -0.04 2.79 2.81 1xxfB1 ASN 230 HD21 -0.22 -0.06 0.03 -0.04 7.03 6.73 1xxfB1 ASN 230 HD22 -0.28 0.50 0.10 -0.04 7.74 8.02 1xxfB1 VAL 231 H 0.10 0.66 0.34 -0.55 8.24 8.79 1xxfB1 VAL 231 HA 0.22 -0.02 0.25 -0.75 4.13 3.84 1xxfB1 VAL 231 HB 0.09 0.16 0.20 -0.04 2.12 2.53 1xxfB1 VAL 231 HG13 0.12 -0.03 -0.10 -0.04 0.97 0.92 1xxfB1 VAL 231 HG23 0.09 0.02 -0.21 -0.04 0.95 0.81 1xxfB1 VAL 232 H 0.09 0.25 -0.05 -0.55 8.24 7.98 1xxfB1 VAL 232 HA 0.09 0.03 0.28 -0.75 4.13 3.78 1xxfB1 VAL 232 HB 0.07 0.06 0.10 -0.04 2.12 2.30 1xxfB1 VAL 232 HG13 0.05 0.01 -0.15 -0.04 0.97 0.83 1xxfB1 VAL 232 HG23 0.05 -0.01 -0.12 -0.04 0.95 0.82 1xxfB1 GLU 233 H 0.07 0.39 -0.61 -0.55 8.60 7.91 1xxfB1 GLU 233 HA -0.05 0.06 0.56 -0.75 4.29 4.10 1xxfB1 GLU 233 HB2 -0.25 0.24 0.10 -0.04 2.09 2.14 1xxfB1 GLU 233 HB3 -0.35 -0.08 0.16 -0.04 1.99 1.67 1xxfB1 GLU 233 HG2 0.00 -0.05 -0.02 -0.04 2.34 2.23 1xxfB1 GLU 233 HG3 -0.02 0.09 0.01 -0.04 2.34 2.38 1xxfB1 TYR 234 H 0.21 0.76 -0.20 -0.55 8.29 8.51 1xxfB1 TYR 234 HA 0.16 0.11 0.81 -0.75 4.56 4.89 1xxfB1 TYR 234 HB2 0.14 0.13 0.03 -0.04 3.06 3.32 1xxfB1 TYR 234 HB3 0.24 -0.12 0.13 -0.04 2.98 3.19 1xxfB1 TYR 234 HD2 -0.07 0.08 -0.06 -0.04 7.15 7.05 1xxfB1 TYR 234 HE2 -0.30 0.05 -0.02 -0.04 6.85 6.53 1xxfB1 VAL 235 H 0.15 0.35 -0.07 -0.55 8.24 8.12 1xxfB1 VAL 235 HA 0.14 0.08 0.36 -0.75 4.13 3.96 1xxfB1 VAL 235 HB 0.09 0.08 0.13 -0.04 2.12 2.39 1xxfB1 VAL 235 HG13 0.07 0.01 0.09 -0.04 0.97 1.10 1xxfB1 VAL 235 HG23 0.06 -0.01 -0.03 -0.04 0.95 0.93 1xxfB1 ASP 236 H 0.12 0.15 -0.15 -0.55 8.40 7.97 1xxfB1 ASP 236 HA 0.05 0.10 0.38 -0.75 4.63 4.42 1xxfB1 ASP 236 HB2 0.10 0.01 0.00 -0.04 2.71 2.79 1xxfB1 ASP 236 HB3 0.06 0.05 0.02 -0.04 2.70 2.78 1xxfB1 TRP 237 H 0.36 0.10 -0.37 -0.55 7.97 7.51 1xxfB1 TRP 237 HA 0.03 0.06 0.44 -0.75 4.62 4.40 1xxfB1 TRP 237 HB2 0.18 -0.01 0.09 -0.04 3.23 3.44 1xxfB1 TRP 237 HB3 0.22 0.13 0.15 -0.04 3.23 3.69 1xxfB1 TRP 237 HD1 -0.03 0.01 0.02 -0.04 7.22 7.18 1xxfB1 TRP 237 HE1 -0.17 -0.02 -0.01 -0.04 10.20 9.96 1xxfB1 TRP 237 HE3 0.11 0.06 -0.12 -0.04 7.59 7.60 1xxfB1 TRP 237 HZ2 -0.00 0.01 -0.28 -0.04 7.44 7.13 1xxfB1 TRP 237 HZ3 0.02 -0.00 -0.20 -0.04 7.13 6.91 1xxfB1 TRP 237 HH2 0.04 0.04 -0.16 -0.04 7.19 7.07 1xxfB1 ILE 238 H 0.39 0.75 -0.01 -0.55 8.25 8.84 1xxfB1 ILE 238 HA -0.33 -0.02 0.32 -0.75 4.18 3.40 1xxfB1 ILE 238 HB 0.10 0.12 0.14 -0.04 1.89 2.21 1xxfB1 ILE 238 HG12 0.36 -0.06 -0.04 -0.04 1.49 1.71 1xxfB1 ILE 238 HG13 0.58 0.11 0.02 -0.04 1.21 1.88 1xxfB1 ILE 238 HG23 -0.08 -0.01 -0.19 -0.04 0.93 0.62 1xxfB1 ILE 238 HD13 0.20 -0.02 -0.12 -0.04 0.88 0.90 1xxfB1 LEU 239 H -0.03 0.60 -0.11 -0.55 8.37 8.29 1xxfB1 LEU 239 HA -0.18 0.01 0.29 -0.75 4.35 3.73 1xxfB1 LEU 239 HB2 -0.04 0.05 0.09 -0.04 1.64 1.70 1xxfB1 LEU 239 HB3 -0.07 -0.02 -0.03 -0.04 1.64 1.49 1xxfB1 LEU 239 HG -0.01 0.14 0.07 -0.04 1.64 1.80 1xxfB1 LEU 239 HD13 0.01 -0.04 -0.07 -0.04 0.93 0.79 1xxfB1 LEU 239 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.79 1xxfB1 GLU 240 H -0.16 0.39 -0.37 -0.55 8.60 7.91 1xxfB1 GLU 240 HA -0.14 0.05 0.44 -0.75 4.29 3.89 1xxfB1 GLU 240 HB2 -0.14 0.16 0.21 -0.04 2.09 2.28 1xxfB1 GLU 240 HB3 -0.19 -0.03 -0.04 -0.04 1.99 1.69 1xxfB1 GLU 240 HG2 -0.06 0.00 0.00 -0.04 2.34 2.24 1xxfB1 GLU 240 HG3 -0.03 0.00 0.01 -0.04 2.34 2.27 1xxfB1 LYS 241 H -0.56 0.54 -0.02 -0.55 8.42 7.83 1xxfB1 LYS 241 HA -0.35 0.04 0.40 -0.75 4.32 3.66 1xxfB1 LYS 241 HB2 -0.93 0.06 0.08 -0.04 1.87 1.04 1xxfB1 LYS 241 HB3 -0.57 -0.04 -0.01 -0.04 1.79 1.12 1xxfB1 LYS 241 HG2 -0.87 -0.01 0.03 -0.04 1.46 0.57 1xxfB1 LYS 241 HG3 -2.05 -0.08 -0.07 -0.04 1.46 -0.78 1xxfB1 LYS 241 HD2 -0.32 -0.04 -0.05 -0.04 1.69 1.24 1xxfB1 LYS 241 HD3 -0.28 0.05 -0.00 -0.04 1.68 1.41 1xxfB1 LYS 241 HE2 -0.16 -0.05 -0.04 -0.04 2.99 2.70 1xxfB1 LYS 241 HE3 0.02 -0.00 -0.04 -0.04 2.99 2.93 1xxfB1 THR 242 H -0.65 0.53 -0.24 -0.55 8.28 7.38 1xxfB1 THR 242 HA -2.37 0.09 0.54 -0.75 4.39 1.90 1xxfB1 THR 242 HB -1.33 -0.09 0.03 -0.04 4.32 2.88 1xxfB1 THR 242 HG23 -1.22 -0.01 -0.08 -0.04 1.22 -0.14 1xxfB1 GLN 243 H -0.30 0.31 -0.51 -0.55 8.47 7.42 1xxfB1 GLN 243 HA -0.04 0.14 0.91 -0.75 4.36 4.61 1xxfB1 GLN 243 HB2 -0.12 0.18 0.17 -0.04 2.15 2.34 1xxfB1 GLN 243 HB3 -0.05 -0.11 0.22 -0.04 2.02 2.03 1xxfB1 GLN 243 HG2 -0.06 -0.03 -0.03 -0.04 2.40 2.24 1xxfB1 GLN 243 HG3 -0.15 0.04 -0.08 -0.04 2.39 2.17 1xxfB1 GLN 243 HE21 -0.02 -0.05 0.00 -0.04 6.97 6.86 1xxfB1 GLN 243 HE22 -0.02 -0.00 0.01 -0.04 7.69 7.63 1xxfB1 ALA 244 H -0.05 0.42 -0.45 -0.55 8.40 7.77 1xxfB1 ALA 244 HA 0.03 0.01 0.10 -0.75 4.34 3.73 1xxfB1 ALA 244 HB3 -0.03 0.09 0.12 -0.04 1.41 1.55