============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. HIS 1 0.900 10.332 100.109 -5.005 -99.200 -91.000 HIS 2 0.900 3.897 102.571 -10.395 -99.200 -91.000 HIS 3 0.900 1.028 104.801 -2.804 -99.200 -91.000 HIS 4 0.900 -3.016 100.209 -8.951 -99.200 -91.000 HIS 14 0.900 -14.149 99.532 -0.292 -99.200 -91.000 HIS 21 0.900 9.875 94.421 3.558 -99.200 -91.000 PHE 24 1.000 -4.948 97.162 -1.451 -99.200 -91.000 TYR 26 0.840 -8.619 99.341 -6.697 -99.200 -91.000 TYR 28 0.840 -3.132 91.408 -9.728 -99.200 -91.000 PHE 30 1.000 -12.557 88.745 -2.744 -99.200 -91.000 HIS 34 0.900 -21.791 99.705 -0.258 -99.200 -91.000 PHE 44 1.000 -10.441 95.962 -10.119 -99.200 -91.000 TRP 45 1.040 -10.606 89.303 -7.307 -99.200 -91.000 TRP6 45 1.020 -9.496 87.473 -6.279 -99.200 -91.000 HIS 47 0.900 -19.558 85.066 -9.783 -99.200 -91.000 TRP 72 1.040 -9.983 80.506 -9.759 -99.200 -91.000 TRP6 72 1.020 -7.793 79.792 -9.273 -99.200 -91.000 PHE 79 1.000 2.001 91.492 -7.858 -99.200 -91.000 TRP 82 1.040 3.382 86.187 -4.339 -99.200 -91.000 TRP6 82 1.020 2.284 84.596 -2.982 -99.200 -91.000 PHE 88 1.000 -10.602 80.913 6.176 -99.200 -91.000 TRP 104 1.040 -6.783 76.958 -5.439 -99.200 -91.000 TRP6 104 1.020 -5.820 74.824 -5.762 -99.200 -91.000 TYR 105 0.840 1.555 82.777 -8.012 -99.200 -91.000 PHE 116 1.000 -9.703 70.731 -0.087 -99.200 -91.000 TRP 122 1.040 -1.906 72.880 -7.827 -99.200 -91.000 TRP6 122 1.020 -2.874 70.985 -6.787 -99.200 -91.000 PHE 128 1.000 -4.957 71.810 -1.496 -99.200 -91.000 PHE 129 1.000 -6.692 77.715 5.163 -99.200 -91.000 PHE 132 1.000 -14.899 63.440 6.536 -99.200 -91.000 TYR 154 0.840 -5.943 66.858 -2.372 -99.200 -91.000 HIS 156 0.900 -11.170 64.588 -1.059 -99.200 -91.000 PHE 172 1.000 -10.328 74.955 8.585 -99.200 -91.000 TYR 177 0.840 -14.670 88.259 17.941 -99.200 -91.000 TYR 185 0.840 7.879 82.816 -3.424 -99.200 -91.000 TYR 186 0.840 11.124 89.179 1.902 -99.200 -91.000 PHE 198 1.000 -9.809 80.369 19.180 -99.200 -91.000 TYR 205 0.840 -2.416 87.404 10.530 -99.200 -91.000 PHE 207 1.000 5.820 78.705 11.512 -99.200 -91.000 HIS 221 0.900 -5.113 83.862 -13.888 -99.200 -91.000 PHE 222 1.000 -1.742 86.066 -5.759 -99.200 -91.000 HIS 235 0.900 -16.624 75.253 3.074 -99.200 -91.000 PHE 240 1.000 -6.789 86.372 -2.309 -99.200 -91.000 PHE 243 1.000 -1.394 94.424 1.723 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r1zA1 HIS 28 HA 0.02 -0.07 0.14 -0.75 4.63 3.97 1r1zA1 HIS 28 HB2 0.05 -0.02 0.02 -0.04 3.26 3.27 1r1zA1 HIS 28 HB3 0.07 -0.02 -0.15 -0.04 3.20 3.05 1r1zA1 HIS 28 HD2 0.01 0.04 -0.02 -0.04 6.97 6.95 1r1zA1 HIS 28 HE1 0.01 -0.01 -0.02 -0.04 7.75 7.68 1r1zA1 HIS 29 H 0.07 0.02 -0.01 -0.55 8.41 7.95 1r1zA1 HIS 29 HA 0.02 -0.11 0.40 -0.75 4.63 4.19 1r1zA1 HIS 29 HB2 0.02 -0.09 0.08 -0.04 3.26 3.24 1r1zA1 HIS 29 HB3 0.04 0.07 -0.23 -0.04 3.20 3.04 1r1zA1 HIS 29 HD2 0.02 -0.06 -0.05 -0.04 6.97 6.84 1r1zA1 HIS 29 HE1 -0.05 -0.07 -0.01 -0.04 7.75 7.58 1r1zA1 HIS 30 H 0.10 0.04 0.11 -0.55 8.41 8.11 1r1zA1 HIS 30 HA -0.07 0.07 0.28 -0.75 4.63 4.15 1r1zA1 HIS 30 HB2 -0.01 -0.07 0.14 -0.04 3.26 3.29 1r1zA1 HIS 30 HB3 -0.01 0.09 -0.07 -0.04 3.20 3.17 1r1zA1 HIS 30 HD2 0.02 -0.04 0.04 -0.04 6.97 6.94 1r1zA1 HIS 30 HE1 0.07 0.06 0.06 -0.04 7.75 7.90 1r1zA1 HIS 31 H 0.18 0.11 0.16 -0.55 8.41 8.31 1r1zA1 HIS 31 HA -0.09 0.07 0.48 -0.75 4.63 4.33 1r1zA1 HIS 31 HB2 0.01 0.10 0.17 -0.04 3.26 3.50 1r1zA1 HIS 31 HB3 0.02 -0.00 -0.04 -0.04 3.20 3.13 1r1zA1 HIS 31 HD2 -0.04 0.07 0.11 -0.04 6.97 7.06 1r1zA1 HIS 31 HE1 0.01 0.02 0.06 -0.04 7.75 7.79 1r1zA1 SER 32 H 0.19 0.02 0.21 -0.55 8.46 8.33 1r1zA1 SER 32 HA 0.09 0.22 0.78 -0.75 4.49 4.83 1r1zA1 SER 32 HB2 0.09 0.05 0.11 -0.04 3.95 4.16 1r1zA1 SER 32 HB3 0.10 -0.02 -0.03 -0.04 3.93 3.93 1r1zA1 SER 33 H 0.38 0.02 0.08 -0.55 8.46 8.39 1r1zA1 SER 33 HA 0.12 0.12 0.55 -0.75 4.49 4.52 1r1zA1 SER 33 HB2 0.17 -0.01 0.13 -0.04 3.95 4.21 1r1zA1 SER 33 HB3 0.22 0.00 0.21 -0.04 3.93 4.33 1r1zA1 GLY 34 H 0.06 0.65 0.02 -0.55 8.43 8.61 1r1zA1 GLY 34 HA2 0.07 0.05 0.64 -0.51 4.01 4.25 1r1zA1 GLY 34 HA3 -0.18 0.06 0.10 -0.51 4.01 3.48 1r1zA1 LEU 35 H 0.05 0.11 0.11 -0.55 8.37 8.09 1r1zA1 LEU 35 HA 0.03 0.19 0.68 -0.75 4.35 4.49 1r1zA1 LEU 35 HB2 0.03 -0.03 0.19 -0.04 1.64 1.79 1r1zA1 LEU 35 HB3 0.05 0.08 0.13 -0.04 1.64 1.87 1r1zA1 LEU 35 HG 0.06 -0.37 0.03 -0.04 1.64 1.32 1r1zA1 LEU 35 HD13 0.06 0.04 0.03 -0.04 0.93 1.02 1r1zA1 LEU 35 HD23 0.13 0.03 0.08 -0.04 0.89 1.09 1r1zA1 VAL 36 H 0.01 0.16 0.19 -0.55 8.24 8.05 1r1zA1 VAL 36 HA -0.00 0.15 0.62 -0.75 4.13 4.14 1r1zA1 VAL 36 HB 0.01 0.03 0.03 -0.04 2.12 2.14 1r1zA1 VAL 36 HG13 0.00 0.02 0.05 -0.04 0.97 1.00 1r1zA1 VAL 36 HG23 0.01 0.01 0.14 -0.04 0.95 1.07 1r1zA1 PRO 37 HA 0.03 0.12 0.57 -0.51 4.44 4.65 1r1zA1 PRO 37 HB2 0.05 0.04 -0.03 -0.04 2.28 2.30 1r1zA1 PRO 37 HB3 0.02 0.09 0.06 -0.04 2.02 2.14 1r1zA1 PRO 37 HG2 0.02 0.07 0.07 -0.04 2.03 2.14 1r1zA1 PRO 37 HG3 0.01 0.08 0.07 -0.04 2.03 2.15 1r1zA1 PRO 37 HD2 0.03 -0.01 0.09 -0.04 3.68 3.75 1r1zA1 PRO 37 HD3 0.02 0.11 0.16 -0.04 3.65 3.90 1r1zA1 ARG 38 H 0.05 0.06 -0.27 -0.55 8.46 7.74 1r1zA1 ARG 38 HA 0.18 0.15 0.58 -0.75 4.34 4.49 1r1zA1 ARG 38 HB2 0.02 -0.11 0.08 -0.04 1.90 1.85 1r1zA1 ARG 38 HB3 -0.06 0.08 -0.03 -0.04 1.80 1.75 1r1zA1 ARG 38 HG2 0.22 0.01 -0.04 -0.04 1.67 1.82 1r1zA1 ARG 38 HG3 0.19 -0.06 0.02 -0.04 1.67 1.78 1r1zA1 ARG 38 HD2 0.45 -0.01 0.01 -0.04 3.22 3.63 1r1zA1 ARG 38 HD3 0.38 0.02 -0.00 -0.04 3.22 3.58 1r1zA1 GLY 39 H -0.03 0.43 -0.26 -0.55 8.43 8.02 1r1zA1 GLY 39 HA2 -0.07 0.04 0.31 -0.51 4.01 3.78 1r1zA1 GLY 39 HA3 -0.03 0.07 0.24 -0.51 4.01 3.78 1r1zA1 SER 40 H 0.02 0.47 -0.17 -0.55 8.46 8.24 1r1zA1 SER 40 HA 0.03 0.00 0.44 -0.75 4.49 4.20 1r1zA1 SER 40 HB2 0.02 0.06 0.15 -0.04 3.95 4.15 1r1zA1 SER 40 HB3 0.05 0.12 0.16 -0.04 3.93 4.22 1r1zA1 HIS 41 H 0.16 0.63 -0.06 -0.55 8.41 8.60 1r1zA1 HIS 41 HA 0.04 -0.01 0.44 -0.75 4.63 4.34 1r1zA1 HIS 41 HB2 0.06 0.00 0.14 -0.04 3.26 3.42 1r1zA1 HIS 41 HB3 0.06 0.03 0.22 -0.04 3.20 3.47 1r1zA1 HIS 41 HD2 0.12 -0.11 -0.03 -0.04 6.97 6.91 1r1zA1 HIS 41 HE1 0.09 0.09 -0.37 -0.04 7.75 7.51 1r1zA1 MET 42 H 0.03 0.51 -0.42 -0.55 8.47 8.04 1r1zA1 MET 42 HA -0.05 0.17 0.77 -0.75 4.52 4.66 1r1zA1 MET 42 HB2 -0.00 0.04 0.05 -0.04 2.15 2.20 1r1zA1 MET 42 HB3 -0.20 -0.11 0.10 -0.04 2.03 1.79 1r1zA1 MET 42 HG2 -0.31 -0.02 -0.25 -0.04 2.63 2.02 1r1zA1 MET 42 HG3 0.14 -0.05 -0.08 -0.04 2.56 2.54 1r1zA1 MET 42 HE3 0.01 0.00 -0.15 -0.04 2.10 1.93 1r1zA1 ALA 43 H 0.02 0.51 -0.40 -0.55 8.40 7.99 1r1zA1 ALA 43 HA -0.01 0.06 0.35 -0.75 4.34 3.99 1r1zA1 ALA 43 HB3 0.01 -0.00 0.13 -0.04 1.41 1.51 1r1zA1 GLY 44 H -0.01 0.20 -0.08 -0.55 8.43 7.99 1r1zA1 GLY 44 HA2 -0.01 0.06 0.36 -0.51 4.01 3.91 1r1zA1 GLY 44 HA3 -0.02 0.03 0.25 -0.51 4.01 3.76 1r1zA1 THR 45 H -0.14 0.21 -0.65 -0.55 8.28 7.15 1r1zA1 THR 45 HA -0.05 0.13 0.58 -0.75 4.39 4.29 1r1zA1 THR 45 HB -1.10 0.07 -0.01 -0.04 4.32 3.24 1r1zA1 THR 45 HG23 -0.45 -0.02 -0.06 -0.04 1.22 0.66 1r1zA1 GLN 46 H -0.09 0.37 0.02 -0.55 8.47 8.23 1r1zA1 GLN 46 HA 0.14 0.00 0.53 -0.75 4.36 4.28 1r1zA1 GLN 46 HB2 0.05 0.04 0.07 -0.04 2.15 2.27 1r1zA1 GLN 46 HB3 0.19 -0.08 0.07 -0.04 2.02 2.15 1r1zA1 GLN 46 HG2 -0.02 0.14 0.05 -0.04 2.40 2.53 1r1zA1 GLN 46 HG3 0.03 0.03 -0.04 -0.04 2.39 2.37 1r1zA1 GLN 46 HE21 0.07 -0.07 -0.06 -0.04 6.97 6.87 1r1zA1 GLN 46 HE22 0.04 0.05 -0.07 -0.04 7.69 7.68 1r1zA1 ALA 47 H 0.02 0.43 -0.14 -0.55 8.40 8.16 1r1zA1 ALA 47 HA 0.07 0.09 0.27 -0.75 4.34 4.01 1r1zA1 ALA 47 HB3 0.02 -0.00 0.03 -0.04 1.41 1.42 1r1zA1 HIS 51 HA 0.00 -0.01 0.31 -0.75 4.63 4.17 1r1zA1 HIS 51 HB2 -0.02 -0.02 0.10 -0.04 3.26 3.28 1r1zA1 HIS 51 HB3 -0.06 -0.00 0.06 -0.04 3.20 3.16 1r1zA1 HIS 51 HD2 -0.03 -0.02 0.02 -0.04 6.97 6.90 1r1zA1 HIS 51 HE1 -0.69 -0.04 -0.07 -0.04 7.75 6.90 1r1zA1 ARG 52 H 0.09 0.14 0.20 -0.55 8.46 8.35 1r1zA1 ARG 52 HA 0.10 0.21 0.72 -0.75 4.34 4.63 1r1zA1 ARG 52 HB2 -0.00 0.00 -0.05 -0.04 1.90 1.81 1r1zA1 ARG 52 HB3 0.04 0.02 -0.20 -0.04 1.80 1.62 1r1zA1 ARG 52 HG2 -0.05 0.00 -0.28 -0.04 1.67 1.30 1r1zA1 ARG 52 HG3 -0.13 -0.02 -0.06 -0.04 1.67 1.42 1r1zA1 ARG 52 HD2 -0.32 -0.00 -0.18 -0.04 3.22 2.68 1r1zA1 ARG 52 HD3 -0.28 -0.03 -0.14 -0.04 3.22 2.73 1r1zA1 ARG 53 H 0.15 0.52 0.24 -0.55 8.46 8.81 1r1zA1 ARG 53 HA 0.10 0.15 0.98 -0.75 4.34 4.81 1r1zA1 ARG 53 HB2 0.03 0.00 -0.14 -0.04 1.90 1.75 1r1zA1 ARG 53 HB3 -0.01 0.03 0.13 -0.04 1.80 1.91 1r1zA1 ARG 53 HG2 -0.06 0.00 -0.09 -0.04 1.67 1.49 1r1zA1 ARG 53 HG3 -0.12 -0.08 -0.12 -0.04 1.67 1.31 1r1zA1 ARG 53 HD2 -0.04 0.09 -0.12 -0.04 3.22 3.12 1r1zA1 ARG 53 HD3 -0.07 -0.09 -0.21 -0.04 3.22 2.81 1r1zA1 PHE 54 H 0.25 0.20 0.12 -0.55 8.34 8.36 1r1zA1 PHE 54 HA -0.47 0.12 0.42 -0.75 4.62 3.93 1r1zA1 PHE 54 HB2 0.01 0.25 0.00 -0.04 3.15 3.37 1r1zA1 PHE 54 HB3 0.00 -0.08 0.10 -0.04 3.06 3.04 1r1zA1 PHE 54 HD2 -0.62 0.04 -0.08 -0.04 7.28 6.58 1r1zA1 PHE 54 HE2 -0.10 -0.05 -0.07 -0.04 7.38 7.13 1r1zA1 PHE 54 HZ 0.03 0.04 -0.10 -0.04 7.32 7.26 1r1zA1 GLU 55 H -0.54 0.81 0.28 -0.55 8.60 8.59 1r1zA1 GLU 55 HA -0.11 0.13 0.88 -0.75 4.29 4.43 1r1zA1 GLU 55 HB2 -0.09 0.02 -0.01 -0.04 2.09 1.97 1r1zA1 GLU 55 HB3 0.28 -0.10 0.04 -0.04 1.99 2.18 1r1zA1 GLU 55 HG2 -0.29 0.11 -0.11 -0.04 2.34 2.01 1r1zA1 GLU 55 HG3 -0.65 -0.03 -0.12 -0.04 2.34 1.49 1r1zA1 TYR 56 H -0.49 0.30 -0.12 -0.55 8.29 7.44 1r1zA1 TYR 56 HA -0.70 0.09 0.34 -0.75 4.56 3.53 1r1zA1 TYR 56 HB2 -0.32 0.04 0.03 -0.04 3.06 2.77 1r1zA1 TYR 56 HB3 -0.71 -0.06 0.07 -0.04 2.98 2.25 1r1zA1 TYR 56 HD2 -0.25 0.01 -0.05 -0.04 7.15 6.82 1r1zA1 TYR 56 HE2 0.08 0.09 0.04 -0.04 6.85 7.01 1r1zA1 LYS 57 H -0.30 0.05 -0.27 -0.55 8.42 7.34 1r1zA1 LYS 57 HA -1.31 0.13 0.33 -0.75 4.32 2.71 1r1zA1 LYS 57 HB2 -0.41 -0.00 0.02 -0.04 1.87 1.43 1r1zA1 LYS 57 HB3 -0.79 0.01 0.13 -0.04 1.79 1.10 1r1zA1 LYS 57 HG2 -0.42 -0.07 0.02 -0.04 1.46 0.95 1r1zA1 LYS 57 HG3 -0.16 -0.00 0.04 -0.04 1.46 1.29 1r1zA1 LYS 57 HD2 -1.07 -0.01 0.05 -0.04 1.69 0.62 1r1zA1 LYS 57 HD3 -1.88 0.04 -0.05 -0.04 1.68 -0.24 1r1zA1 LYS 57 HE2 -0.22 0.04 0.05 -0.04 2.99 2.81 1r1zA1 LYS 57 HE3 -0.13 -0.01 0.06 -0.04 2.99 2.87 1r1zA1 TYR 58 H -0.06 0.43 -0.43 -0.55 8.29 7.68 1r1zA1 TYR 58 HA -0.11 0.18 0.85 -0.75 4.56 4.73 1r1zA1 TYR 58 HB2 0.06 0.01 0.09 -0.04 3.06 3.18 1r1zA1 TYR 58 HB3 0.04 -0.05 0.19 -0.04 2.98 3.12 1r1zA1 TYR 58 HD2 0.01 -0.03 -0.03 -0.04 7.15 7.06 1r1zA1 TYR 58 HE2 -0.01 0.06 -0.28 -0.04 6.85 6.58 1r1zA1 SER 59 H 0.32 0.38 -0.06 -0.55 8.46 8.55 1r1zA1 SER 59 HA 0.34 0.26 1.02 -0.75 4.49 5.35 1r1zA1 SER 59 HB2 0.10 0.08 0.09 -0.04 3.95 4.18 1r1zA1 SER 59 HB3 0.28 0.02 0.11 -0.04 3.93 4.29 1r1zA1 PHE 60 H -0.27 0.57 0.41 -0.55 8.34 8.50 1r1zA1 PHE 60 HA 0.05 0.13 0.33 -0.75 4.62 4.37 1r1zA1 PHE 60 HB2 -0.16 0.04 0.11 -0.04 3.15 3.10 1r1zA1 PHE 60 HB3 -0.34 0.17 0.06 -0.04 3.06 2.91 1r1zA1 PHE 60 HD2 -1.36 0.09 -0.39 -0.04 7.28 5.58 1r1zA1 PHE 60 HE2 -1.06 -0.01 -0.33 -0.04 7.38 5.94 1r1zA1 PHE 60 HZ -0.29 -0.03 -0.19 -0.04 7.32 6.77 1r1zA1 LYS 61 H 0.24 0.38 0.20 -0.55 8.42 8.68 1r1zA1 LYS 61 HA 0.20 0.16 0.46 -0.75 4.32 4.39 1r1zA1 LYS 61 HB2 0.10 0.00 0.23 -0.04 1.87 2.16 1r1zA1 LYS 61 HB3 0.07 0.03 0.02 -0.04 1.79 1.87 1r1zA1 LYS 61 HG2 0.09 -0.12 -0.17 -0.04 1.46 1.21 1r1zA1 LYS 61 HG3 0.31 0.28 -0.30 -0.04 1.46 1.70 1r1zA1 LYS 61 HD2 0.08 -0.03 -0.01 -0.04 1.69 1.69 1r1zA1 LYS 61 HD3 0.03 -0.10 -0.08 -0.04 1.68 1.48 1r1zA1 LYS 61 HE2 0.09 -0.05 -0.13 -0.04 2.99 2.86 1r1zA1 LYS 61 HE3 0.27 0.14 0.00 -0.04 2.99 3.36 1r1zA1 GLY 62 H 0.11 0.24 0.20 -0.55 8.43 8.44 1r1zA1 GLY 62 HA2 0.08 0.13 0.63 -0.51 4.01 4.34 1r1zA1 GLY 62 HA3 0.03 -0.00 0.43 -0.51 4.01 3.96 1r1zA1 PRO 63 HA -0.09 0.08 0.46 -0.51 4.44 4.38 1r1zA1 PRO 63 HB2 -0.42 -0.02 0.03 -0.04 2.28 1.82 1r1zA1 PRO 63 HB3 -0.15 0.00 0.11 -0.04 2.02 1.94 1r1zA1 PRO 63 HG2 -0.09 0.03 0.01 -0.04 2.03 1.94 1r1zA1 PRO 63 HG3 -0.07 0.00 0.07 -0.04 2.03 1.99 1r1zA1 PRO 63 HD2 -0.06 0.15 0.28 -0.04 3.68 4.01 1r1zA1 PRO 63 HD3 -0.01 0.07 0.22 -0.04 3.65 3.89 1r1zA1 HIS 64 H -0.31 0.04 0.20 -0.55 8.41 7.79 1r1zA1 HIS 64 HA -0.02 -0.10 0.43 -0.75 4.63 4.19 1r1zA1 HIS 64 HB2 -0.06 0.21 0.29 -0.04 3.26 3.66 1r1zA1 HIS 64 HB3 -0.01 0.00 0.21 -0.04 3.20 3.35 1r1zA1 HIS 64 HD2 -0.14 0.10 -0.19 -0.04 6.97 6.70 1r1zA1 HIS 64 HE1 -0.02 -0.02 0.01 -0.04 7.75 7.67 1r1zA1 LEU 65 H 0.01 0.53 0.14 -0.55 8.37 8.51 1r1zA1 LEU 65 HA 0.13 0.32 0.29 -0.75 4.35 4.34 1r1zA1 LEU 65 HB2 0.03 -0.04 -0.27 -0.04 1.64 1.32 1r1zA1 LEU 65 HB3 -0.04 0.17 -0.12 -0.04 1.64 1.61 1r1zA1 LEU 65 HG 0.07 -0.02 -0.18 -0.04 1.64 1.47 1r1zA1 LEU 65 HD13 0.07 -0.05 -0.34 -0.04 0.93 0.57 1r1zA1 LEU 65 HD23 -0.35 -0.01 -0.31 -0.04 0.89 0.18 1r1zA1 VAL 66 H 0.01 -0.08 -0.40 -0.55 8.24 7.23 1r1zA1 VAL 66 HA -0.05 0.23 0.53 -0.75 4.13 4.09 1r1zA1 VAL 66 HB -0.07 0.06 -0.38 -0.04 2.12 1.69 1r1zA1 VAL 66 HG13 -0.02 0.01 -0.35 -0.04 0.97 0.56 1r1zA1 VAL 66 HG23 -0.10 -0.00 -0.49 -0.04 0.95 0.32 1r1zA1 GLN 67 H -0.03 0.60 0.20 -0.55 8.47 8.70 1r1zA1 GLN 67 HA 0.00 0.19 0.61 -0.75 4.36 4.41 1r1zA1 GLN 67 HB2 -0.02 0.00 0.13 -0.04 2.15 2.22 1r1zA1 GLN 67 HB3 -0.01 -0.14 0.07 -0.04 2.02 1.90 1r1zA1 GLN 67 HG2 -0.02 0.02 0.04 -0.04 2.40 2.40 1r1zA1 GLN 67 HG3 -0.05 0.17 0.05 -0.04 2.39 2.51 1r1zA1 GLN 67 HE21 -0.04 -0.01 0.01 -0.04 6.97 6.89 1r1zA1 GLN 67 HE22 -0.02 0.00 0.03 -0.04 7.69 7.66 1r1zA1 SER 68 H -0.00 0.17 0.16 -0.55 8.46 8.24 1r1zA1 SER 68 HA 0.00 0.11 0.24 -0.75 4.49 4.09 1r1zA1 SER 68 HB2 -0.00 0.03 0.14 -0.04 3.95 4.08 1r1zA1 SER 68 HB3 -0.00 0.02 0.15 -0.04 3.93 4.06 1r1zA1 ASP 69 H -0.00 -0.03 -0.56 -0.55 8.40 7.26 1r1zA1 ASP 69 HA 0.00 0.23 0.90 -0.75 4.63 5.01 1r1zA1 ASP 69 HB2 0.00 0.04 0.14 -0.04 2.71 2.86 1r1zA1 ASP 69 HB3 0.00 -0.03 -0.00 -0.04 2.70 2.63 1r1zA1 GLY 70 H -0.00 0.76 -0.01 -0.55 8.43 8.62 1r1zA1 GLY 70 HA2 -0.02 0.03 0.23 -0.51 4.01 3.74 1r1zA1 GLY 70 HA3 0.01 0.14 0.42 -0.51 4.01 4.07 1r1zA1 THR 71 H 0.00 -0.06 -0.21 -0.55 8.28 7.46 1r1zA1 THR 71 HA 0.07 0.28 0.91 -0.75 4.39 4.90 1r1zA1 THR 71 HB 0.06 0.13 0.06 -0.04 4.32 4.53 1r1zA1 THR 71 HG23 0.05 0.02 -0.10 -0.04 1.22 1.14 1r1zA1 VAL 72 H 0.04 0.23 0.16 -0.55 8.24 8.12 1r1zA1 VAL 72 HA -0.09 0.25 0.78 -0.75 4.13 4.32 1r1zA1 VAL 72 HB -0.02 -0.01 0.06 -0.04 2.12 2.11 1r1zA1 VAL 72 HG13 -0.36 0.07 -0.12 -0.04 0.97 0.52 1r1zA1 VAL 72 HG23 -0.28 -0.01 -0.12 -0.04 0.95 0.51 1r1zA1 PRO 73 HA -0.33 -0.07 0.38 -0.51 4.44 3.90 1r1zA1 PRO 73 HB2 -0.87 0.11 0.11 -0.04 2.28 1.58 1r1zA1 PRO 73 HB3 -0.84 -0.05 0.10 -0.04 2.02 1.20 1r1zA1 PRO 73 HG2 -0.13 0.09 0.10 -0.04 2.03 2.05 1r1zA1 PRO 73 HG3 -0.17 -0.07 0.09 -0.04 2.03 1.84 1r1zA1 PRO 73 HD2 -0.07 0.23 0.28 -0.04 3.68 4.08 1r1zA1 PRO 73 HD3 -0.08 0.19 0.38 -0.04 3.65 4.11 1r1zA1 PHE 74 H -0.18 0.05 0.23 -0.55 8.34 7.89 1r1zA1 PHE 74 HA -0.05 -0.08 0.41 -0.75 4.62 4.14 1r1zA1 PHE 74 HB2 0.03 0.19 0.16 -0.04 3.15 3.50 1r1zA1 PHE 74 HB3 -0.24 0.03 0.30 -0.04 3.06 3.10 1r1zA1 PHE 74 HD2 -0.12 0.12 0.02 -0.04 7.28 7.25 1r1zA1 PHE 74 HE2 -0.46 -0.00 -0.03 -0.04 7.38 6.85 1r1zA1 PHE 74 HZ -0.17 -0.04 -0.02 -0.04 7.32 7.05 1r1zA1 TRP 75 H 0.26 0.52 -0.24 -0.55 7.97 7.97 1r1zA1 TRP 75 HA 0.09 0.14 1.09 -0.75 4.62 5.19 1r1zA1 TRP 75 HB2 -0.01 -0.02 -0.15 -0.04 3.23 3.01 1r1zA1 TRP 75 HB3 0.04 -0.01 -0.17 -0.04 3.23 3.04 1r1zA1 TRP 75 HD1 0.16 0.25 -0.26 -0.04 7.22 7.33 1r1zA1 TRP 75 HE1 0.16 0.02 -0.47 -0.04 10.20 9.87 1r1zA1 TRP 75 HE3 0.03 -0.03 -0.53 -0.04 7.59 7.01 1r1zA1 TRP 75 HZ2 -0.36 0.29 -0.29 -0.04 7.44 7.04 1r1zA1 TRP 75 HZ3 -0.32 -0.00 -0.26 -0.04 7.13 6.51 1r1zA1 TRP 75 HH2 -1.92 -0.06 -0.20 -0.04 7.19 4.98 1r1zA1 ALA 76 H 0.25 0.70 0.31 -0.55 8.40 9.12 1r1zA1 ALA 76 HA 0.10 0.12 0.93 -0.75 4.34 4.73 1r1zA1 ALA 76 HB3 0.05 0.00 0.04 -0.04 1.41 1.46 1r1zA1 HIS 77 H -0.17 0.19 0.25 -0.55 8.41 8.14 1r1zA1 HIS 77 HA 0.13 0.26 1.08 -0.75 4.63 5.34 1r1zA1 HIS 77 HB2 0.01 0.08 0.13 -0.04 3.26 3.45 1r1zA1 HIS 77 HB3 0.00 -0.06 -0.00 -0.04 3.20 3.10 1r1zA1 HIS 77 HD2 -0.00 -0.06 0.09 -0.04 6.97 6.95 1r1zA1 HIS 77 HE1 -0.01 -0.00 0.03 -0.04 7.75 7.72 1r1zA1 ALA 78 H 0.17 0.57 0.44 -0.55 8.40 9.03 1r1zA1 ALA 78 HA 0.00 0.14 0.81 -0.75 4.34 4.54 1r1zA1 ALA 78 HB3 0.05 0.01 -0.07 -0.04 1.41 1.36 1r1zA1 GLY 79 H 0.02 0.08 0.20 -0.55 8.43 8.19 1r1zA1 GLY 79 HA2 0.02 -0.02 0.44 -0.51 4.01 3.94 1r1zA1 GLY 79 HA3 0.04 0.15 0.67 -0.51 4.01 4.36 1r1zA1 ASN 80 H 0.04 0.85 0.66 -0.55 8.53 9.53 1r1zA1 ASN 80 HA 0.03 0.08 0.64 -0.75 4.76 4.76 1r1zA1 ASN 80 HB2 0.02 0.04 0.08 -0.04 2.88 2.98 1r1zA1 ASN 80 HB3 0.02 -0.06 0.17 -0.04 2.79 2.89 1r1zA1 ASN 80 HD21 0.01 -0.02 0.03 -0.04 7.03 7.01 1r1zA1 ASN 80 HD22 0.02 0.05 0.03 -0.04 7.74 7.79 1r1zA1 ALA 81 H 0.07 0.19 -0.09 -0.55 8.40 8.02 1r1zA1 ALA 81 HA 0.01 0.24 0.59 -0.75 4.34 4.42 1r1zA1 ALA 81 HB3 0.06 -0.07 0.13 -0.04 1.41 1.49 1r1zA1 ILE 82 H -0.04 0.54 0.18 -0.55 8.25 8.38 1r1zA1 ILE 82 HA -0.13 0.24 0.92 -0.75 4.18 4.46 1r1zA1 ILE 82 HB -0.03 -0.11 0.15 -0.04 1.89 1.85 1r1zA1 ILE 82 HG12 0.00 0.16 -0.29 -0.04 1.49 1.32 1r1zA1 ILE 82 HG13 0.00 0.26 -0.22 -0.04 1.21 1.21 1r1zA1 ILE 82 HG23 -0.05 -0.01 -0.09 -0.04 0.93 0.74 1r1zA1 ILE 82 HD13 0.00 -0.05 -0.03 -0.04 0.88 0.76 1r1zA1 PRO 83 HA -0.18 0.03 0.80 -0.51 4.44 4.58 1r1zA1 PRO 83 HB2 -0.22 0.04 -0.14 -0.04 2.28 1.92 1r1zA1 PRO 83 HB3 -0.33 -0.02 -0.01 -0.04 2.02 1.63 1r1zA1 PRO 83 HG2 -0.37 0.28 0.12 -0.04 2.03 2.03 1r1zA1 PRO 83 HG3 -0.81 -0.02 0.03 -0.04 2.03 1.19 1r1zA1 PRO 83 HD2 -0.31 0.11 0.23 -0.04 3.68 3.67 1r1zA1 PRO 83 HD3 -0.66 0.21 0.01 -0.04 3.65 3.17 1r1zA1 SER 84 H -0.10 0.70 0.33 -0.55 8.46 8.84 1r1zA1 SER 84 HA -0.06 0.20 0.47 -0.75 4.49 4.34 1r1zA1 SER 84 HB2 -0.04 -0.18 0.22 -0.04 3.95 3.92 1r1zA1 SER 84 HB3 -0.05 0.15 -0.03 -0.04 3.93 3.96 1r1zA1 ALA 85 H -0.04 0.18 0.16 -0.55 8.40 8.16 1r1zA1 ALA 85 HA -0.03 0.01 0.32 -0.75 4.34 3.89 1r1zA1 ALA 85 HB3 -0.06 0.01 0.15 -0.04 1.41 1.47 1r1zA1 ASP 86 H -0.04 0.03 -0.10 -0.55 8.40 7.75 1r1zA1 ASP 86 HA -0.04 0.12 0.80 -0.75 4.63 4.76 1r1zA1 ASP 86 HB2 -0.03 -0.00 0.01 -0.04 2.71 2.65 1r1zA1 ASP 86 HB3 -0.03 0.07 0.04 -0.04 2.70 2.74 1r1zA1 GLN 87 H -0.04 0.11 -0.08 -0.55 8.47 7.91 1r1zA1 GLN 87 HA 0.01 0.27 0.60 -0.75 4.36 4.49 1r1zA1 GLN 87 HB2 0.01 0.07 -0.16 -0.04 2.15 2.02 1r1zA1 GLN 87 HB3 0.00 0.11 -0.42 -0.04 2.02 1.67 1r1zA1 GLN 87 HG2 -0.02 -0.17 -0.20 -0.04 2.40 1.97 1r1zA1 GLN 87 HG3 -0.02 -0.01 -0.48 -0.04 2.39 1.84 1r1zA1 GLN 87 HE21 -0.00 0.02 -0.13 -0.04 6.97 6.81 1r1zA1 GLN 87 HE22 -0.01 -0.01 -0.16 -0.04 7.69 7.47 1r1zA1 ILE 88 H -0.04 0.66 0.22 -0.55 8.25 8.54 1r1zA1 ILE 88 HA -0.12 0.19 0.85 -0.75 4.18 4.34 1r1zA1 ILE 88 HB -0.14 -0.05 0.10 -0.04 1.89 1.76 1r1zA1 ILE 88 HG12 -0.35 0.00 -0.09 -0.04 1.49 1.01 1r1zA1 ILE 88 HG13 -0.34 -0.03 -0.26 -0.04 1.21 0.54 1r1zA1 ILE 88 HG23 -0.15 0.00 -0.43 -0.04 0.93 0.31 1r1zA1 ILE 88 HD13 -0.93 0.01 -0.15 -0.04 0.88 -0.22 1r1zA1 ARG 89 H -0.05 0.48 0.03 -0.55 8.46 8.38 1r1zA1 ARG 89 HA 0.02 0.08 0.67 -0.75 4.34 4.36 1r1zA1 ARG 89 HB2 -0.00 -0.04 0.01 -0.04 1.90 1.82 1r1zA1 ARG 89 HB3 -0.01 0.10 0.18 -0.04 1.80 2.03 1r1zA1 ARG 89 HG2 0.02 0.05 -0.19 -0.04 1.67 1.51 1r1zA1 ARG 89 HG3 0.04 0.02 -0.29 -0.04 1.67 1.40 1r1zA1 ARG 89 HD2 0.01 0.03 -0.05 -0.04 3.22 3.17 1r1zA1 ARG 89 HD3 0.03 -0.12 -0.05 -0.04 3.22 3.04 1r1zA1 ILE 90 H 0.04 0.47 0.22 -0.55 8.25 8.43 1r1zA1 ILE 90 HA 0.01 -0.01 0.31 -0.75 4.18 3.74 1r1zA1 ILE 90 HB 0.03 0.00 -0.03 -0.04 1.89 1.85 1r1zA1 ILE 90 HG12 0.02 0.07 -0.01 -0.04 1.49 1.54 1r1zA1 ILE 90 HG13 0.01 -0.02 -0.21 -0.04 1.21 0.95 1r1zA1 ILE 90 HG23 0.02 -0.03 -0.27 -0.04 0.93 0.62 1r1zA1 ILE 90 HD13 -0.00 -0.00 -0.19 -0.04 0.88 0.64 1r1zA1 ALA 91 H 0.08 0.29 -0.01 -0.55 8.40 8.21 1r1zA1 ALA 91 HA 0.03 0.22 0.57 -0.75 4.34 4.40 1r1zA1 ALA 91 HB3 -0.04 0.00 -0.24 -0.04 1.41 1.10 1r1zA1 PRO 92 HA 0.06 0.01 0.51 -0.51 4.44 4.52 1r1zA1 PRO 92 HB2 0.03 -0.02 -0.04 -0.04 2.28 2.20 1r1zA1 PRO 92 HB3 0.03 0.05 0.03 -0.04 2.02 2.08 1r1zA1 PRO 92 HG2 0.03 -0.04 -0.04 -0.04 2.03 1.94 1r1zA1 PRO 92 HG3 0.02 0.13 0.01 -0.04 2.03 2.16 1r1zA1 PRO 92 HD2 0.03 0.05 0.11 -0.04 3.68 3.83 1r1zA1 PRO 92 HD3 0.03 0.36 -0.05 -0.04 3.65 3.95 1r1zA1 SER 93 H 0.04 0.07 0.02 -0.55 8.46 8.05 1r1zA1 SER 93 HA 0.07 0.21 -0.06 -0.75 4.49 3.97 1r1zA1 SER 93 HB2 0.03 0.09 0.07 -0.04 3.95 4.11 1r1zA1 SER 93 HB3 0.03 -0.07 -0.21 -0.04 3.93 3.64 1r1zA1 LEU 94 H 0.04 0.32 -0.62 -0.55 8.37 7.57 1r1zA1 LEU 94 HA 0.02 0.12 0.81 -0.75 4.35 4.54 1r1zA1 LEU 94 HB2 0.02 0.03 -0.04 -0.04 1.64 1.61 1r1zA1 LEU 94 HB3 0.01 0.05 0.04 -0.04 1.64 1.70 1r1zA1 LEU 94 HG 0.02 -0.09 -0.19 -0.04 1.64 1.34 1r1zA1 LEU 94 HD13 0.01 0.01 -0.04 -0.04 0.93 0.87 1r1zA1 LEU 94 HD23 0.01 0.01 0.00 -0.04 0.89 0.87 1r1zA1 LYS 95 H 0.01 0.06 0.06 -0.55 8.42 8.00 1r1zA1 LYS 95 HA 0.01 0.20 0.55 -0.75 4.32 4.32 1r1zA1 LYS 95 HB2 0.00 -0.07 0.06 -0.04 1.87 1.82 1r1zA1 LYS 95 HB3 -0.01 0.02 0.02 -0.04 1.79 1.78 1r1zA1 LYS 95 HG2 -0.00 0.26 0.05 -0.04 1.46 1.72 1r1zA1 LYS 95 HG3 0.01 -0.09 -0.01 -0.04 1.46 1.33 1r1zA1 LYS 95 HD2 -0.00 -0.05 0.03 -0.04 1.69 1.62 1r1zA1 LYS 95 HD3 -0.00 -0.04 0.06 -0.04 1.68 1.66 1r1zA1 LYS 95 HE2 0.00 -0.03 0.04 -0.04 2.99 2.95 1r1zA1 LYS 95 HE3 0.01 0.05 0.04 -0.04 2.99 3.04 1r1zA1 SER 96 H -0.01 0.35 -0.05 -0.55 8.46 8.20 1r1zA1 SER 96 HA -0.02 0.29 0.36 -0.75 4.49 4.36 1r1zA1 SER 96 HB2 -0.02 -0.03 0.16 -0.04 3.95 4.02 1r1zA1 SER 96 HB3 -0.02 -0.07 0.02 -0.04 3.93 3.82 1r1zA1 GLN 97 H 0.00 0.06 -0.08 -0.55 8.47 7.91 1r1zA1 GLN 97 HA 0.00 0.14 0.76 -0.75 4.36 4.52 1r1zA1 GLN 97 HB2 0.02 -0.06 0.02 -0.04 2.15 2.09 1r1zA1 GLN 97 HB3 0.02 0.01 0.03 -0.04 2.02 2.04 1r1zA1 GLN 97 HG2 0.02 0.07 -0.47 -0.04 2.40 1.98 1r1zA1 GLN 97 HG3 0.03 0.11 -0.03 -0.04 2.39 2.46 1r1zA1 GLN 97 HE21 0.01 -0.06 -0.07 -0.04 6.97 6.81 1r1zA1 GLN 97 HE22 0.01 0.35 -0.31 -0.04 7.69 7.70 1r1zA1 ARG 98 H 0.01 0.25 0.30 -0.55 8.46 8.46 1r1zA1 ARG 98 HA 0.00 0.24 0.98 -0.75 4.34 4.80 1r1zA1 ARG 98 HB2 0.01 -0.07 0.18 -0.04 1.90 1.98 1r1zA1 ARG 98 HB3 0.02 0.13 0.10 -0.04 1.80 2.00 1r1zA1 ARG 98 HG2 -0.01 -0.04 0.06 -0.04 1.67 1.64 1r1zA1 ARG 98 HG3 -0.02 0.00 -0.33 -0.04 1.67 1.29 1r1zA1 ARG 98 HD2 -0.01 -0.03 -0.04 -0.04 3.22 3.10 1r1zA1 ARG 98 HD3 -0.00 0.05 -0.02 -0.04 3.22 3.21 1r1zA1 GLY 99 H 0.03 0.61 0.40 -0.55 8.43 8.93 1r1zA1 GLY 99 HA2 0.06 0.09 0.93 -0.51 4.01 4.58 1r1zA1 GLY 99 HA3 0.05 0.28 0.51 -0.51 4.01 4.34 1r1zA1 SER 100 H 0.12 0.43 0.43 -0.55 8.46 8.90 1r1zA1 SER 100 HA 0.09 0.16 0.76 -0.75 4.49 4.74 1r1zA1 SER 100 HB2 0.31 -0.06 0.08 -0.04 3.95 4.24 1r1zA1 SER 100 HB3 0.25 0.10 -0.07 -0.04 3.93 4.17 1r1zA1 VAL 101 H -0.09 0.63 0.41 -0.55 8.24 8.64 1r1zA1 VAL 101 HA 0.24 0.27 0.95 -0.75 4.13 4.83 1r1zA1 VAL 101 HB 0.07 -0.08 0.09 -0.04 2.12 2.16 1r1zA1 VAL 101 HG13 0.09 -0.00 -0.17 -0.04 0.97 0.85 1r1zA1 VAL 101 HG23 -0.03 0.00 -0.19 -0.04 0.95 0.68 1r1zA1 TRP 102 H 0.46 0.79 0.36 -0.55 7.97 9.04 1r1zA1 TRP 102 HA 0.15 0.19 1.10 -0.75 4.62 5.30 1r1zA1 TRP 102 HB2 -0.04 -0.04 -0.01 -0.04 3.23 3.10 1r1zA1 TRP 102 HB3 -0.13 0.12 0.00 -0.04 3.23 3.18 1r1zA1 TRP 102 HD1 0.00 0.02 -0.41 -0.04 7.22 6.79 1r1zA1 TRP 102 HE1 -0.10 0.32 -0.26 -0.04 10.20 10.12 1r1zA1 TRP 102 HE3 -0.07 0.15 -0.25 -0.04 7.59 7.38 1r1zA1 TRP 102 HZ2 -0.81 0.09 -0.10 -0.04 7.44 6.57 1r1zA1 TRP 102 HZ3 -0.07 0.10 -0.27 -0.04 7.13 6.86 1r1zA1 TRP 102 HH2 -0.72 0.01 -0.15 -0.04 7.19 6.28 1r1zA1 THR 103 H -0.37 0.50 0.32 -0.55 8.28 8.18 1r1zA1 THR 103 HA -0.96 0.19 0.82 -0.75 4.39 3.69 1r1zA1 THR 103 HB -0.34 0.02 0.25 -0.04 4.32 4.21 1r1zA1 THR 103 HG23 -1.05 0.03 0.14 -0.04 1.22 0.30 1r1zA1 LYS 104 H -0.19 0.59 0.37 -0.55 8.42 8.63 1r1zA1 LYS 104 HA 0.02 0.04 0.44 -0.75 4.32 4.06 1r1zA1 LYS 104 HB2 -0.02 0.03 0.11 -0.04 1.87 1.95 1r1zA1 LYS 104 HB3 0.00 -0.05 0.01 -0.04 1.79 1.71 1r1zA1 LYS 104 HG2 0.03 -0.02 -0.10 -0.04 1.46 1.33 1r1zA1 LYS 104 HG3 0.04 0.05 -0.42 -0.04 1.46 1.09 1r1zA1 LYS 104 HD2 0.05 -0.06 -0.04 -0.04 1.69 1.60 1r1zA1 LYS 104 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.61 1r1zA1 LYS 104 HE2 0.03 0.01 -0.15 -0.04 2.99 2.85 1r1zA1 LYS 104 HE3 0.05 0.06 -0.12 -0.04 2.99 2.94 1r1zA1 THR 105 H -0.09 0.14 -0.02 -0.55 8.28 7.76 1r1zA1 THR 105 HA -0.02 0.19 0.83 -0.75 4.39 4.64 1r1zA1 THR 105 HB -0.06 -0.05 0.15 -0.04 4.32 4.32 1r1zA1 THR 105 HG23 -0.04 -0.00 -0.13 -0.04 1.22 1.00 1r1zA1 LYS 106 H -0.24 0.08 0.08 -0.55 8.42 7.78 1r1zA1 LYS 106 HA -0.57 0.19 0.41 -0.75 4.32 3.59 1r1zA1 LYS 106 HB2 -0.23 -0.06 -0.01 -0.04 1.87 1.53 1r1zA1 LYS 106 HB3 -0.31 0.03 -0.09 -0.04 1.79 1.38 1r1zA1 LYS 106 HG2 -0.75 0.03 -0.23 -0.04 1.46 0.47 1r1zA1 LYS 106 HG3 -0.38 -0.06 -0.05 -0.04 1.46 0.94 1r1zA1 LYS 106 HD2 -0.16 -0.05 -0.12 -0.04 1.69 1.31 1r1zA1 LYS 106 HD3 -0.18 0.11 -0.22 -0.04 1.68 1.35 1r1zA1 LYS 106 HE2 -0.07 -0.05 -0.01 -0.04 2.99 2.82 1r1zA1 LYS 106 HE3 -0.07 -0.06 -0.03 -0.04 2.99 2.79 1r1zA1 ALA 107 H -0.40 0.75 0.38 -0.55 8.40 8.59 1r1zA1 ALA 107 HA -0.72 0.12 0.85 -0.75 4.34 3.85 1r1zA1 ALA 107 HB3 -1.21 0.00 0.07 -0.04 1.41 0.23 1r1zA1 ALA 108 H -0.75 0.17 0.00 -0.55 8.40 7.28 1r1zA1 ALA 108 HA -0.14 0.37 0.90 -0.75 4.34 4.71 1r1zA1 ALA 108 HB3 -0.08 -0.01 0.08 -0.04 1.41 1.36 1r1zA1 PHE 109 H -0.05 0.26 -0.10 -0.55 8.34 7.89 1r1zA1 PHE 109 HA 0.11 0.15 0.95 -0.75 4.62 5.08 1r1zA1 PHE 109 HB2 0.41 -0.01 -0.08 -0.04 3.15 3.42 1r1zA1 PHE 109 HB3 0.24 0.14 0.05 -0.04 3.06 3.45 1r1zA1 PHE 109 HD2 0.05 0.09 -0.11 -0.04 7.28 7.27 1r1zA1 PHE 109 HE2 -0.14 0.03 -0.06 -0.04 7.38 7.17 1r1zA1 PHE 109 HZ -0.20 -0.01 -0.05 -0.04 7.32 7.02 1r1zA1 GLU 110 H 0.24 0.16 0.18 -0.55 8.60 8.63 1r1zA1 ASN 111 H 0.21 0.18 0.14 -0.55 8.53 8.50 1r1zA1 ASN 111 HA 0.07 0.29 0.89 -0.75 4.76 5.26 1r1zA1 ASN 111 HB2 0.18 0.17 0.12 -0.04 2.88 3.30 1r1zA1 ASN 111 HB3 0.26 0.07 0.20 -0.04 2.79 3.28 1r1zA1 ASN 111 HD21 -0.07 -0.02 -0.04 -0.04 7.03 6.87 1r1zA1 ASN 111 HD22 0.07 0.12 -0.03 -0.04 7.74 7.86 1r1zA1 TRP 112 H -0.20 0.61 0.41 -0.55 7.97 8.23 1r1zA1 TRP 112 HA 0.09 0.14 0.86 -0.75 4.62 4.95 1r1zA1 TRP 112 HB2 0.19 -0.01 0.15 -0.04 3.23 3.52 1r1zA1 TRP 112 HB3 0.27 0.03 -0.03 -0.04 3.23 3.46 1r1zA1 TRP 112 HD1 0.19 0.07 -0.33 -0.04 7.22 7.10 1r1zA1 TRP 112 HE1 -0.63 0.09 -0.13 -0.04 10.20 9.48 1r1zA1 TRP 112 HE3 0.14 0.05 -0.45 -0.04 7.59 7.29 1r1zA1 TRP 112 HZ2 -0.44 0.02 -0.11 -0.04 7.44 6.87 1r1zA1 TRP 112 HZ3 0.17 0.01 -0.22 -0.04 7.13 7.05 1r1zA1 TRP 112 HH2 0.17 -0.02 -0.17 -0.04 7.19 7.13 1r1zA1 GLU 113 H 0.46 0.52 0.32 -0.55 8.60 9.36 1r1zA1 GLU 113 HA 0.35 0.30 0.96 -0.75 4.29 5.15 1r1zA1 GLU 113 HB2 0.07 -0.03 -0.29 -0.04 2.09 1.80 1r1zA1 GLU 113 HB3 0.14 -0.03 -0.01 -0.04 1.99 2.04 1r1zA1 GLU 113 HG2 0.00 0.04 -0.28 -0.04 2.34 2.06 1r1zA1 GLU 113 HG3 0.01 0.01 -0.18 -0.04 2.34 2.13 1r1zA1 VAL 114 H 0.29 0.61 0.38 -0.55 8.24 8.97 1r1zA1 VAL 114 HA 0.04 0.40 1.15 -0.75 4.13 4.96 1r1zA1 VAL 114 HB -0.61 0.01 0.03 -0.04 2.12 1.50 1r1zA1 VAL 114 HG13 -0.37 -0.01 -0.08 -0.04 0.97 0.47 1r1zA1 VAL 114 HG23 0.02 0.00 0.04 -0.04 0.95 0.97 1r1zA1 GLU 115 H -0.03 0.63 0.31 -0.55 8.60 8.96 1r1zA1 GLU 115 HA -0.03 0.26 0.94 -0.75 4.29 4.71 1r1zA1 GLU 115 HB2 0.14 0.00 0.15 -0.04 2.09 2.33 1r1zA1 GLU 115 HB3 0.07 0.01 -0.03 -0.04 1.99 1.99 1r1zA1 GLU 115 HG2 -0.04 0.00 -0.01 -0.04 2.34 2.25 1r1zA1 GLU 115 HG3 0.00 -0.02 -0.29 -0.04 2.34 2.00 1r1zA1 VAL 116 H -0.07 0.66 0.28 -0.55 8.24 8.56 1r1zA1 VAL 116 HA -0.23 0.28 1.07 -0.75 4.13 4.50 1r1zA1 VAL 116 HB -0.06 -0.06 0.14 -0.04 2.12 2.10 1r1zA1 VAL 116 HG13 -0.05 0.01 -0.02 -0.04 0.97 0.87 1r1zA1 VAL 116 HG23 -0.68 0.00 -0.10 -0.04 0.95 0.13 1r1zA1 THR 117 H -0.03 0.55 0.36 -0.55 8.28 8.61 1r1zA1 THR 117 HA -0.11 0.33 1.05 -0.75 4.39 4.90 1r1zA1 THR 117 HB -0.02 -0.13 0.20 -0.04 4.32 4.33 1r1zA1 THR 117 HG23 -0.07 0.02 -0.11 -0.04 1.22 1.01 1r1zA1 PHE 118 H -0.42 0.83 0.40 -0.55 8.34 8.61 1r1zA1 PHE 118 HA -0.04 0.03 1.01 -0.75 4.62 4.86 1r1zA1 PHE 118 HB2 -0.08 0.15 0.18 -0.04 3.15 3.36 1r1zA1 PHE 118 HB3 -0.11 -0.05 -0.21 -0.04 3.06 2.64 1r1zA1 PHE 118 HD2 -0.19 -0.01 -0.34 -0.04 7.28 6.70 1r1zA1 PHE 118 HE2 -0.44 -0.02 -0.16 -0.04 7.38 6.73 1r1zA1 PHE 118 HZ -0.82 -0.03 -0.16 -0.04 7.32 6.28 1r1zA1 ARG 119 H 0.20 0.68 0.40 -0.55 8.46 9.19 1r1zA1 ARG 119 HA -0.01 0.15 0.77 -0.75 4.34 4.49 1r1zA1 ARG 119 HB2 0.03 -0.08 0.05 -0.04 1.90 1.87 1r1zA1 ARG 119 HB3 0.01 0.00 -0.06 -0.04 1.80 1.70 1r1zA1 ARG 119 HG2 -0.06 0.11 0.01 -0.04 1.67 1.69 1r1zA1 ARG 119 HG3 -0.01 -0.05 -0.23 -0.04 1.67 1.33 1r1zA1 ARG 119 HD2 -0.02 -0.06 -0.10 -0.04 3.22 3.00 1r1zA1 ARG 119 HD3 -0.04 0.15 -0.14 -0.04 3.22 3.15 1r1zA1 VAL 120 H 0.11 0.31 0.16 -0.55 8.24 8.27 1r1zA1 VAL 120 HA -0.05 0.37 0.94 -0.75 4.13 4.64 1r1zA1 VAL 120 HB 0.29 0.01 0.09 -0.04 2.12 2.47 1r1zA1 VAL 120 HG13 -0.11 -0.01 -0.18 -0.04 0.97 0.63 1r1zA1 VAL 120 HG23 0.31 -0.00 -0.18 -0.04 0.95 1.04 1r1zA1 THR 121 H -0.07 0.63 0.25 -0.55 8.28 8.55 1r1zA1 THR 121 HA -0.01 0.12 1.01 -0.75 4.39 4.75 1r1zA1 THR 121 HB -0.01 -0.06 0.08 -0.04 4.32 4.29 1r1zA1 THR 121 HG23 -0.01 0.01 -0.07 -0.04 1.22 1.11 1r1zA1 GLY 122 H -0.01 0.36 0.20 -0.55 8.43 8.44 1r1zA1 GLY 122 HA2 0.00 0.04 0.61 -0.51 4.01 4.15 1r1zA1 GLY 122 HA3 0.01 0.09 0.36 -0.51 4.01 3.96 1r1zA1 ARG 123 H 0.01 0.12 0.20 -0.55 8.46 8.23 1r1zA1 ARG 123 HA 0.00 0.04 0.59 -0.75 4.34 4.22 1r1zA1 GLY 124 H 0.01 0.05 0.14 -0.55 8.43 8.08 1r1zA1 GLY 124 HA2 0.01 -0.06 0.43 -0.51 4.01 3.88 1r1zA1 GLY 124 HA3 0.02 0.11 0.45 -0.51 4.01 4.09 1r1zA1 ARG 125 H 0.02 0.08 0.15 -0.55 8.46 8.15 1r1zA1 ARG 125 HA 0.00 0.14 0.29 -0.75 4.34 4.02 1r1zA1 ILE 126 H 0.04 0.06 -0.23 -0.55 8.25 7.57 1r1zA1 ILE 126 HA 0.05 0.20 0.85 -0.75 4.18 4.52 1r1zA1 ILE 126 HG23 0.18 0.01 -0.04 -0.04 0.93 1.04 1r1zA1 GLY 127 H 0.12 0.28 0.05 -0.55 8.43 8.34 1r1zA1 GLY 127 HA2 0.11 0.11 0.44 -0.51 4.01 4.15 1r1zA1 GLY 127 HA3 0.09 0.06 0.09 -0.51 4.01 3.75 1r1zA1 ALA 128 H 0.15 0.30 -0.06 -0.55 8.40 8.25 1r1zA1 ALA 128 HA 0.26 0.09 0.61 -0.75 4.34 4.54 1r1zA1 ALA 128 HB3 -0.03 0.06 -0.10 -0.04 1.41 1.29 1r1zA1 ASP 129 H 0.16 0.68 0.40 -0.55 8.40 9.09 1r1zA1 ASP 129 HA 0.22 -0.04 0.45 -0.75 4.63 4.50 1r1zA1 ASP 129 HB2 0.07 0.17 -0.06 -0.04 2.71 2.85 1r1zA1 ASP 129 HB3 0.09 -0.00 -0.11 -0.04 2.70 2.64 1r1zA1 GLY 130 H 0.26 0.42 0.32 -0.55 8.43 8.89 1r1zA1 GLY 130 HA2 0.51 0.03 0.31 -0.51 4.01 4.35 1r1zA1 GLY 130 HA3 0.41 0.25 1.02 -0.51 4.01 5.17 1r1zA1 LEU 131 H -0.09 0.51 0.38 -0.55 8.37 8.62 1r1zA1 LEU 131 HA -0.09 0.32 1.08 -0.75 4.35 4.90 1r1zA1 LEU 131 HB2 -0.07 -0.04 -0.10 -0.04 1.64 1.39 1r1zA1 LEU 131 HB3 -0.46 -0.04 0.10 -0.04 1.64 1.20 1r1zA1 LEU 131 HG -0.30 0.14 0.06 -0.04 1.64 1.50 1r1zA1 LEU 131 HD13 -0.31 -0.01 -0.16 -0.04 0.93 0.41 1r1zA1 LEU 131 HD23 -1.18 -0.02 -0.22 -0.04 0.89 -0.57 1r1zA1 ALA 132 H -0.14 0.74 0.45 -0.55 8.40 8.90 1r1zA1 ALA 132 HA -0.25 0.25 1.07 -0.75 4.34 4.65 1r1zA1 ALA 132 HB3 -0.54 -0.01 -0.12 -0.04 1.41 0.69 1r1zA1 ILE 133 H -0.25 0.55 0.35 -0.55 8.25 8.35 1r1zA1 ILE 133 HA -0.02 0.32 1.09 -0.75 4.18 4.81 1r1zA1 ILE 133 HB 0.04 -0.06 0.15 -0.04 1.89 1.98 1r1zA1 ILE 133 HG12 0.00 0.05 0.04 -0.04 1.49 1.55 1r1zA1 ILE 133 HG13 -0.17 -0.07 -0.29 -0.04 1.21 0.65 1r1zA1 ILE 133 HG23 0.19 0.01 -0.07 -0.04 0.93 1.03 1r1zA1 ILE 133 HD13 -0.05 -0.01 -0.06 -0.04 0.88 0.72 1r1zA1 TRP 134 H 0.26 0.59 0.34 -0.55 7.97 8.61 1r1zA1 TRP 134 HA 0.07 0.33 1.06 -0.75 4.62 5.32 1r1zA1 TRP 134 HB2 -0.25 -0.07 0.00 -0.04 3.23 2.88 1r1zA1 TRP 134 HB3 0.19 0.00 -0.14 -0.04 3.23 3.24 1r1zA1 TRP 134 HD1 -0.36 0.00 -0.45 -0.04 7.22 6.38 1r1zA1 TRP 134 HE1 0.02 0.07 -0.21 -0.04 10.20 10.03 1r1zA1 TRP 134 HE3 -0.36 0.08 -0.34 -0.04 7.59 6.93 1r1zA1 TRP 134 HZ2 -0.12 0.20 -0.24 -0.04 7.44 7.24 1r1zA1 TRP 134 HZ3 -3.13 -0.06 -0.24 -0.04 7.13 3.66 1r1zA1 TRP 134 HH2 -0.86 -0.07 -0.22 -0.04 7.19 6.00 1r1zA1 TYR 135 H 0.42 0.58 0.25 -0.55 8.29 9.00 1r1zA1 TYR 135 HA -0.05 0.38 0.51 -0.75 4.56 4.65 1r1zA1 TYR 135 HB2 -0.21 0.02 0.11 -0.04 3.06 2.94 1r1zA1 TYR 135 HB3 0.20 -0.07 0.18 -0.04 2.98 3.24 1r1zA1 TYR 135 HD2 -0.78 -0.06 -0.12 -0.04 7.15 6.15 1r1zA1 TYR 135 HE2 -0.33 0.07 -0.16 -0.04 6.85 6.40 1r1zA1 THR 136 H -0.03 0.61 0.14 -0.55 8.28 8.45 1r1zA1 THR 136 HA -0.03 0.24 1.01 -0.75 4.39 4.85 1r1zA1 THR 136 HB 0.14 -0.17 -0.01 -0.04 4.32 4.24 1r1zA1 THR 136 HG23 0.39 -0.03 -0.42 -0.04 1.22 1.11 1r1zA1 GLU 137 H -0.04 0.48 0.36 -0.55 8.60 8.86 1r1zA1 GLU 137 HA -0.16 0.18 0.53 -0.75 4.29 4.09 1r1zA1 GLU 137 HB2 -0.06 0.05 0.24 -0.04 2.09 2.28 1r1zA1 GLU 137 HB3 -0.04 -0.11 0.24 -0.04 1.99 2.05 1r1zA1 GLU 137 HG2 -0.07 0.02 0.06 -0.04 2.34 2.31 1r1zA1 GLU 137 HG3 -0.05 -0.02 0.08 -0.04 2.34 2.31 1r1zA1 ASN 138 H -0.10 -0.00 -0.03 -0.55 8.53 7.84 1r1zA1 ASN 138 HA -0.13 0.22 0.86 -0.75 4.76 4.95 1r1zA1 ASN 138 HB2 -0.20 -0.05 -0.08 -0.04 2.88 2.51 1r1zA1 ASN 138 HB3 -0.28 0.06 0.01 -0.04 2.79 2.54 1r1zA1 ASN 138 HD21 -0.08 -0.00 -0.05 -0.04 7.03 6.86 1r1zA1 ASN 138 HD22 -0.11 0.04 0.04 -0.04 7.74 7.66 1r1zA1 GLN 139 H -0.61 0.15 0.07 -0.55 8.47 7.54 1r1zA1 GLN 139 HA -1.63 0.13 0.54 -0.75 4.36 2.64 1r1zA1 GLN 139 HB2 -0.65 -0.04 0.11 -0.04 2.15 1.52 1r1zA1 GLN 139 HB3 -1.03 0.00 -0.13 -0.04 2.02 0.83 1r1zA1 GLN 139 HG2 -0.71 0.09 -0.06 -0.04 2.40 1.67 1r1zA1 GLN 139 HG3 -1.28 -0.03 -0.03 -0.04 2.39 1.01 1r1zA1 GLN 139 HE21 -0.08 -0.09 -0.04 -0.04 6.97 6.72 1r1zA1 GLN 139 HE22 -0.09 0.49 -0.05 -0.04 7.69 7.99 1r1zA1 GLY 140 H -3.15 0.23 -0.05 -0.55 8.43 4.92 1r1zA1 GLY 140 HA2 -0.56 0.15 0.66 -0.51 4.01 3.75 1r1zA1 GLY 140 HA3 -0.65 -0.03 0.26 -0.51 4.01 3.07 1r1zA1 LEU 141 H -0.47 0.29 -0.21 -0.55 8.37 7.43 1r1zA1 LEU 141 HA -0.08 0.06 0.12 -0.75 4.35 3.68 1r1zA1 LEU 141 HB2 -0.17 -0.04 0.09 -0.04 1.64 1.48 1r1zA1 LEU 141 HB3 -0.08 0.00 -0.07 -0.04 1.64 1.45 1r1zA1 LEU 141 HG -0.35 0.01 -0.08 -0.04 1.64 1.18 1r1zA1 LEU 141 HD13 -0.13 0.00 -0.03 -0.04 0.93 0.74 1r1zA1 LEU 141 HD23 -0.12 0.01 -0.18 -0.04 0.89 0.55 1r1zA1 ASP 142 H -0.11 0.13 -0.04 -0.55 8.40 7.83 1r1zA1 ASP 142 HA 0.02 0.45 0.81 -0.75 4.63 5.15 1r1zA1 ASP 142 HB2 -0.02 -0.04 -0.16 -0.04 2.71 2.45 1r1zA1 ASP 142 HB3 -0.04 -0.05 -0.06 -0.04 2.70 2.51 1r1zA1 GLY 143 H 0.01 0.50 -0.22 -0.55 8.43 8.17 1r1zA1 GLY 143 HA2 -0.01 0.04 0.01 -0.51 4.01 3.53 1r1zA1 GLY 143 HA3 -0.00 0.03 0.15 -0.51 4.01 3.68 1r1zA1 PRO 144 HA -0.05 0.14 0.38 -0.51 4.44 4.40 1r1zA1 PRO 144 HB2 -0.02 -0.01 0.07 -0.04 2.28 2.28 1r1zA1 PRO 144 HB3 -0.02 0.05 0.05 -0.04 2.02 2.05 1r1zA1 PRO 144 HG2 0.09 -0.01 -0.02 -0.04 2.03 2.05 1r1zA1 PRO 144 HG3 0.03 0.06 0.04 -0.04 2.03 2.11 1r1zA1 PRO 144 HD2 0.06 0.04 0.14 -0.04 3.68 3.87 1r1zA1 PRO 144 HD3 0.02 0.14 0.14 -0.04 3.65 3.90 1r1zA1 VAL 145 H 0.06 0.68 -0.48 -0.55 8.24 7.95 1r1zA1 VAL 145 HA -0.08 0.11 0.75 -0.75 4.13 4.16 1r1zA1 VAL 145 HB 0.20 0.18 -0.24 -0.04 2.12 2.22 1r1zA1 VAL 145 HG13 -0.20 -0.01 -0.23 -0.04 0.97 0.49 1r1zA1 VAL 145 HG23 0.36 -0.04 -0.18 -0.04 0.95 1.05 1r1zA1 PHE 146 H -0.43 0.22 -0.07 -0.55 8.34 7.50 1r1zA1 PHE 146 HA -0.04 0.01 0.09 -0.75 4.62 3.93 1r1zA1 PHE 146 HB2 -0.14 0.10 -0.28 -0.04 3.15 2.79 1r1zA1 PHE 146 HB3 -0.08 0.06 -0.12 -0.04 3.06 2.88 1r1zA1 PHE 146 HD2 -0.57 0.04 -0.44 -0.04 7.28 6.27 1r1zA1 PHE 146 HE2 -0.40 0.07 -0.25 -0.04 7.38 6.76 1r1zA1 PHE 146 HZ 0.08 0.00 -0.12 -0.04 7.32 7.24 1r1zA1 GLY 147 H 0.02 0.04 -0.59 -0.55 8.43 7.36 1r1zA1 GLY 147 HA2 0.04 -0.03 0.29 -0.51 4.01 3.81 1r1zA1 GLY 147 HA3 0.10 0.30 0.58 -0.51 4.01 4.48 1r1zA1 SER 148 H 0.17 0.47 -0.62 -0.55 8.46 7.94 1r1zA1 SER 148 HA 0.03 0.26 0.36 -0.75 4.49 4.39 1r1zA1 SER 148 HB2 0.22 0.05 -0.25 -0.04 3.95 3.93 1r1zA1 SER 148 HB3 -0.01 0.06 -0.20 -0.04 3.93 3.74 1r1zA1 ALA 149 H -0.23 0.08 -0.18 -0.55 8.40 7.53 1r1zA1 ALA 149 HA -0.02 -0.01 0.26 -0.75 4.34 3.81 1r1zA1 ALA 149 HB3 -0.14 0.03 -0.02 -0.04 1.41 1.24 1r1zA1 ASP 150 H 0.10 0.07 0.13 -0.55 8.40 8.15 1r1zA1 ASP 150 HA 0.55 0.06 0.60 -0.75 4.63 5.08 1r1zA1 ASP 150 HB2 0.16 -0.00 0.12 -0.04 2.71 2.95 1r1zA1 ASP 150 HB3 0.14 0.08 -0.03 -0.04 2.70 2.84 1r1zA1 MET 151 H 0.21 0.12 0.13 -0.55 8.47 8.39 1r1zA1 MET 151 HA -0.14 0.07 0.22 -0.75 4.52 3.91 1r1zA1 MET 151 HB2 0.02 0.10 -0.11 -0.04 2.15 2.12 1r1zA1 MET 151 HB3 -0.03 0.18 -0.05 -0.04 2.03 2.09 1r1zA1 MET 151 HG2 0.01 0.12 -0.31 -0.04 2.63 2.41 1r1zA1 MET 151 HG3 0.06 -0.17 -0.32 -0.04 2.56 2.09 1r1zA1 MET 151 HE3 -0.01 0.07 -0.01 -0.04 2.10 2.10 1r1zA1 TRP 152 H 0.14 0.02 -0.22 -0.55 7.97 7.37 1r1zA1 TRP 152 HA -0.05 0.16 0.32 -0.75 4.62 4.30 1r1zA1 TRP 152 HB2 -0.02 -0.03 -0.16 -0.04 3.23 2.99 1r1zA1 TRP 152 HB3 -0.08 0.18 -0.22 -0.04 3.23 3.07 1r1zA1 TRP 152 HD1 0.26 -0.04 -0.65 -0.04 7.22 6.75 1r1zA1 TRP 152 HE1 0.28 0.20 -0.22 -0.04 10.20 10.41 1r1zA1 TRP 152 HE3 0.22 0.04 -0.10 -0.04 7.59 7.71 1r1zA1 TRP 152 HZ2 0.23 0.12 -0.20 -0.04 7.44 7.56 1r1zA1 TRP 152 HZ3 0.39 -0.12 -0.04 -0.04 7.13 7.32 1r1zA1 TRP 152 HH2 0.55 -0.06 -0.13 -0.04 7.19 7.51 1r1zA1 ASN 153 H 0.17 0.14 0.04 -0.55 8.53 8.33 1r1zA1 ASN 153 HA -0.00 0.19 0.80 -0.75 4.76 4.99 1r1zA1 ASN 153 HB2 -0.01 0.06 -0.11 -0.04 2.88 2.79 1r1zA1 ASN 153 HB3 0.01 -0.11 0.23 -0.04 2.79 2.88 1r1zA1 ASN 153 HD21 -0.00 0.01 0.01 -0.04 7.03 7.01 1r1zA1 ASN 153 HD22 -0.01 -0.02 0.03 -0.04 7.74 7.69 1r1zA1 GLY 154 H 0.19 0.57 0.21 -0.55 8.43 8.86 1r1zA1 GLY 154 HA2 0.22 0.03 0.44 -0.51 4.01 4.19 1r1zA1 GLY 154 HA3 0.28 0.24 0.98 -0.51 4.01 5.00 1r1zA1 VAL 155 H 0.42 0.71 0.32 -0.55 8.24 9.14 1r1zA1 VAL 155 HA 0.45 0.26 1.17 -0.75 4.13 5.26 1r1zA1 VAL 155 HB 0.27 0.01 -0.13 -0.04 2.12 2.22 1r1zA1 VAL 155 HG13 0.40 0.01 0.02 -0.04 0.97 1.35 1r1zA1 VAL 155 HG23 0.12 -0.01 -0.25 -0.04 0.95 0.76 1r1zA1 GLY 156 H 0.11 0.63 0.30 -0.55 8.43 8.93 1r1zA1 GLY 156 HA2 -0.58 0.33 0.96 -0.51 4.01 4.21 1r1zA1 GLY 156 HA3 -1.18 -0.04 0.30 -0.51 4.01 2.58 1r1zA1 ILE 157 H -0.43 0.76 0.28 -0.55 8.25 8.31 1r1zA1 ILE 157 HA -0.44 0.21 0.96 -0.75 4.18 4.16 1r1zA1 ILE 157 HB -0.07 -0.03 0.14 -0.04 1.89 1.89 1r1zA1 ILE 157 HG12 -0.04 -0.01 -0.15 -0.04 1.49 1.25 1r1zA1 ILE 157 HG13 -0.12 0.01 -0.23 -0.04 1.21 0.82 1r1zA1 ILE 157 HG23 -0.34 -0.01 -0.22 -0.04 0.93 0.32 1r1zA1 ILE 157 HD13 0.08 0.02 -0.21 -0.04 0.88 0.73 1r1zA1 PHE 158 H -0.42 0.74 0.28 -0.55 8.34 8.39 1r1zA1 PHE 158 HA -0.61 0.18 0.80 -0.75 4.62 4.24 1r1zA1 PHE 158 HB2 -0.21 -0.00 0.15 -0.04 3.15 3.05 1r1zA1 PHE 158 HB3 -0.62 -0.02 -0.09 -0.04 3.06 2.28 1r1zA1 PHE 158 HD2 -0.36 0.05 -0.31 -0.04 7.28 6.62 1r1zA1 PHE 158 HE2 -1.02 -0.02 -0.19 -0.04 7.38 6.11 1r1zA1 PHE 158 HZ -0.84 -0.01 -0.16 -0.04 7.32 6.27 1r1zA1 PHE 159 H -0.15 0.81 0.38 -0.55 8.34 8.84 1r1zA1 PHE 159 HA -0.18 0.23 0.92 -0.75 4.62 4.84 1r1zA1 PHE 159 HB2 -0.63 -0.04 0.29 -0.04 3.15 2.73 1r1zA1 PHE 159 HB3 -1.53 -0.02 0.08 -0.04 3.06 1.55 1r1zA1 PHE 159 HD2 -0.51 0.08 -0.09 -0.04 7.28 6.72 1r1zA1 PHE 159 HE2 -0.08 0.01 -0.15 -0.04 7.38 7.12 1r1zA1 PHE 159 HZ -0.02 -0.01 -0.14 -0.04 7.32 7.11 1r1zA1 ASP 160 H 0.17 0.70 0.21 -0.55 8.40 8.93 1r1zA1 ASP 160 HA 0.39 0.11 0.64 -0.75 4.63 5.02 1r1zA1 ASP 160 HB2 0.31 -0.03 -0.04 -0.04 2.71 2.91 1r1zA1 ASP 160 HB3 0.24 0.05 0.19 -0.04 2.70 3.13 1r1zA1 SER 161 H 0.45 0.44 0.33 -0.55 8.46 9.13 1r1zA1 SER 161 HA 0.14 0.06 0.68 -0.75 4.49 4.62 1r1zA1 SER 161 HB2 0.09 -0.00 -0.06 -0.04 3.95 3.94 1r1zA1 SER 161 HB3 0.21 -0.01 -0.08 -0.04 3.93 4.02 1r1zA1 PHE 162 H 0.36 0.17 0.06 -0.55 8.34 8.38 1r1zA1 PHE 162 HA 0.07 0.24 1.00 -0.75 4.62 5.17 1r1zA1 PHE 162 HB2 0.11 0.10 0.13 -0.04 3.15 3.44 1r1zA1 PHE 162 HB3 0.09 -0.06 0.13 -0.04 3.06 3.18 1r1zA1 PHE 162 HD2 0.03 0.04 -0.21 -0.04 7.28 7.11 1r1zA1 PHE 162 HE2 0.03 0.03 -0.12 -0.04 7.38 7.27 1r1zA1 PHE 162 HZ 0.03 0.03 -0.06 -0.04 7.32 7.27 1r1zA1 ASP 163 H -0.85 0.22 0.09 -0.55 8.40 7.32 1r1zA1 ASP 163 HA -0.13 0.12 0.45 -0.75 4.63 4.31 1r1zA1 ASP 163 HB2 -0.20 0.09 0.04 -0.04 2.71 2.60 1r1zA1 ASP 163 HB3 -0.40 0.09 0.21 -0.04 2.70 2.56 1r1zA1 ASN 164 H 0.00 0.37 0.17 -0.55 8.53 8.53 1r1zA1 ASN 164 HA 0.19 0.07 0.39 -0.75 4.76 4.66 1r1zA1 ASN 164 HB2 -0.04 0.02 0.10 -0.04 2.88 2.92 1r1zA1 ASN 164 HB3 0.04 -0.01 0.08 -0.04 2.79 2.86 1r1zA1 ASN 164 HD21 0.18 -0.04 -0.04 -0.04 7.03 7.08 1r1zA1 ASN 164 HD22 0.20 0.01 -0.01 -0.04 7.74 7.91 1r1zA1 ASP 165 H -0.02 -0.03 -0.20 -0.55 8.40 7.60 1r1zA1 ASP 165 HA 0.01 0.30 0.87 -0.75 4.63 5.05 1r1zA1 ASP 165 HB2 0.00 0.02 0.14 -0.04 2.71 2.83 1r1zA1 ASP 165 HB3 0.00 0.08 0.19 -0.04 2.70 2.92 1r1zA1 GLY 166 H -0.07 0.19 -0.36 -0.55 8.43 7.65 1r1zA1 GLY 166 HA2 -0.07 0.02 0.30 -0.51 4.01 3.75 1r1zA1 GLY 166 HA3 -0.02 0.14 0.32 -0.51 4.01 3.93 1r1zA1 LYS 167 H -0.03 -0.03 -0.35 -0.55 8.42 7.45 1r1zA1 LYS 167 HA -0.01 0.24 0.60 -0.75 4.32 4.39 1r1zA1 LYS 168 H -0.05 -0.04 -0.39 -0.55 8.42 7.38 1r1zA1 LYS 168 HA -0.05 -0.03 0.25 -0.75 4.32 3.73 1r1zA1 LYS 168 HB2 -0.02 0.16 -0.10 -0.04 1.87 1.87 1r1zA1 LYS 168 HB3 -0.02 0.01 0.14 -0.04 1.79 1.87 1r1zA1 LYS 168 HG2 -0.02 0.09 -0.24 -0.04 1.46 1.24 1r1zA1 LYS 168 HG3 -0.02 0.01 -0.07 -0.04 1.46 1.35 1r1zA1 LYS 168 HD2 -0.03 0.01 0.00 -0.04 1.69 1.63 1r1zA1 LYS 168 HD3 -0.05 -0.08 -0.00 -0.04 1.68 1.50 1r1zA1 LYS 168 HE2 -0.03 0.07 -0.00 -0.04 2.99 2.99 1r1zA1 LYS 168 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.93 1r1zA1 ASN 169 H -0.04 -0.08 -0.22 -0.55 8.53 7.65 1r1zA1 ASN 169 HA -0.01 0.25 0.77 -0.75 4.76 5.02 1r1zA1 ASN 169 HB2 0.01 -0.00 0.07 -0.04 2.88 2.92 1r1zA1 ASN 169 HB3 0.00 0.16 -0.22 -0.04 2.79 2.69 1r1zA1 ASN 169 HD21 0.01 -0.05 -0.09 -0.04 7.03 6.86 1r1zA1 ASN 169 HD22 0.01 0.05 -0.07 -0.04 7.74 7.70 1r1zA1 ASN 170 H -0.04 0.18 -0.05 -0.55 8.53 8.08 1r1zA1 ASN 170 HA 0.02 0.18 0.41 -0.75 4.76 4.62 1r1zA1 ASN 170 HB2 -0.07 -0.12 -0.12 -0.04 2.88 2.53 1r1zA1 ASN 170 HB3 0.01 0.18 -0.17 -0.04 2.79 2.77 1r1zA1 ASN 170 HD21 0.10 -0.06 -0.15 -0.04 7.03 6.87 1r1zA1 ASN 170 HD22 0.12 0.35 -0.13 -0.04 7.74 8.04 1r1zA1 PRO 171 HA 0.03 0.21 0.48 -0.51 4.44 4.65 1r1zA1 PRO 171 HB2 -0.35 0.18 0.05 -0.04 2.28 2.12 1r1zA1 PRO 171 HB3 -0.59 -0.02 0.02 -0.04 2.02 1.39 1r1zA1 PRO 171 HG2 -0.37 -0.09 0.14 -0.04 2.03 1.66 1r1zA1 PRO 171 HG3 -0.22 0.08 0.14 -0.04 2.03 1.99 1r1zA1 PRO 171 HD2 -0.10 0.02 0.21 -0.04 3.68 3.78 1r1zA1 PRO 171 HD3 -0.08 0.17 0.34 -0.04 3.65 4.03 1r1zA1 ALA 172 H 0.23 0.52 0.32 -0.55 8.40 8.93 1r1zA1 ALA 172 HA 0.10 0.07 1.07 -0.75 4.34 4.83 1r1zA1 ALA 172 HB3 0.07 0.07 0.03 -0.04 1.41 1.54 1r1zA1 ILE 173 H 0.00 0.90 0.46 -0.55 8.25 9.06 1r1zA1 ILE 173 HA -0.29 0.39 1.16 -0.75 4.18 4.69 1r1zA1 ILE 173 HB -0.16 -0.03 0.13 -0.04 1.89 1.79 1r1zA1 ILE 173 HG12 -0.78 -0.00 -0.10 -0.04 1.49 0.57 1r1zA1 ILE 173 HG13 0.06 -0.04 -0.38 -0.04 1.21 0.80 1r1zA1 ILE 173 HG23 -0.61 -0.02 -0.22 -0.04 0.93 0.04 1r1zA1 ILE 173 HD13 0.10 -0.00 -0.16 -0.04 0.88 0.77 1r1zA1 VAL 174 H -0.18 0.57 0.34 -0.55 8.24 8.41 1r1zA1 VAL 174 HA -0.07 0.22 1.15 -0.75 4.13 4.66 1r1zA1 VAL 174 HB 0.04 0.05 0.03 -0.04 2.12 2.20 1r1zA1 VAL 174 HG13 0.14 0.00 -0.09 -0.04 0.97 0.98 1r1zA1 VAL 174 HG23 0.11 0.00 -0.17 -0.04 0.95 0.86 1r1zA1 VAL 175 H -0.08 0.78 0.36 -0.55 8.24 8.75 1r1zA1 VAL 175 HA -0.24 0.22 0.95 -0.75 4.13 4.31 1r1zA1 VAL 175 HB -0.04 -0.08 0.16 -0.04 2.12 2.12 1r1zA1 VAL 175 HG13 -0.00 -0.00 -0.19 -0.04 0.97 0.73 1r1zA1 VAL 175 HG23 -0.10 0.00 -0.22 -0.04 0.95 0.59 1r1zA1 VAL 176 H -0.30 0.75 0.34 -0.55 8.24 8.48 1r1zA1 VAL 176 HA 0.09 0.17 1.11 -0.75 4.13 4.74 1r1zA1 VAL 176 HB 0.02 -0.05 0.09 -0.04 2.12 2.13 1r1zA1 VAL 176 HG13 0.46 0.04 -0.15 -0.04 0.97 1.28 1r1zA1 VAL 176 HG23 0.16 0.01 -0.29 -0.04 0.95 0.79 1r1zA1 GLY 177 H 0.12 0.19 0.22 -0.55 8.43 8.41 1r1zA1 GLY 177 HA2 0.29 0.25 0.97 -0.51 4.01 5.01 1r1zA1 GLY 177 HA3 0.13 0.03 0.37 -0.51 4.01 4.03 1r1zA1 ASN 178 H 0.11 0.61 0.42 -0.55 8.53 9.12 1r1zA1 ASN 178 HA -0.22 0.06 0.76 -0.75 4.76 4.61 1r1zA1 ASN 178 HB2 -1.30 0.04 -0.36 -0.04 2.88 1.22 1r1zA1 ASN 178 HB3 -1.35 0.13 -0.11 -0.04 2.79 1.41 1r1zA1 ASN 178 HD21 -0.69 0.30 0.11 -0.04 7.03 6.71 1r1zA1 ASN 178 HD22 -2.95 -0.03 -0.04 -0.04 7.74 4.68 1r1zA1 ASN 179 H -0.18 -0.03 0.20 -0.55 8.53 7.98 1r1zA1 ASN 179 HA -0.04 0.19 0.98 -0.75 4.76 5.13 1r1zA1 ASN 179 HB2 -0.02 0.05 0.19 -0.04 2.88 3.05 1r1zA1 ASN 179 HB3 -0.02 0.07 -0.05 -0.04 2.79 2.75 1r1zA1 ASN 179 HD21 -0.02 0.01 -0.01 -0.04 7.03 6.96 1r1zA1 ASN 179 HD22 -0.01 0.04 0.00 -0.04 7.74 7.73 1r1zA1 GLY 180 H -0.22 0.34 -0.04 -0.55 8.43 7.96 1r1zA1 GLY 180 HA2 -0.09 0.31 -0.02 -0.51 4.01 3.69 1r1zA1 GLY 180 HA3 -0.06 0.14 0.50 -0.51 4.01 4.08 1r1zA1 GLN 181 H -0.12 -0.15 -0.14 -0.55 8.47 7.51 1r1zA1 GLN 181 HA -0.05 0.27 0.72 -0.75 4.36 4.54 1r1zA1 GLN 181 HB2 -0.06 -0.06 -0.00 -0.04 2.15 1.99 1r1zA1 GLN 181 HB3 -0.04 0.02 -0.00 -0.04 2.02 1.96 1r1zA1 GLN 181 HG2 -0.05 0.04 -0.18 -0.04 2.40 2.17 1r1zA1 GLN 181 HG3 -0.03 0.01 -0.05 -0.04 2.39 2.28 1r1zA1 GLN 181 HE21 -0.02 0.01 -0.03 -0.04 6.97 6.89 1r1zA1 GLN 181 HE22 -0.02 -0.03 -0.02 -0.04 7.69 7.58 1r1zA1 ILE 182 H -0.18 -0.08 0.05 -0.55 8.25 7.49 1r1zA1 ILE 182 HA -0.04 0.17 0.54 -0.75 4.18 4.09 1r1zA1 ILE 182 HB -0.22 -0.06 0.11 -0.04 1.89 1.67 1r1zA1 ILE 182 HG12 -0.03 0.08 -0.02 -0.04 1.49 1.48 1r1zA1 ILE 182 HG13 -0.06 -0.10 -0.12 -0.04 1.21 0.89 1r1zA1 ILE 182 HG23 0.02 0.00 -0.24 -0.04 0.93 0.67 1r1zA1 ILE 182 HD13 -0.08 -0.00 0.08 -0.04 0.88 0.84 1r1zA1 ASN 183 H 0.02 0.22 0.14 -0.55 8.53 8.36 1r1zA1 ASN 183 HA 0.11 0.04 0.89 -0.75 4.76 5.05 1r1zA1 ASN 183 HB2 0.05 0.00 0.13 -0.04 2.88 3.02 1r1zA1 ASN 183 HB3 0.09 0.04 -0.03 -0.04 2.79 2.85 1r1zA1 ASN 183 HD21 0.02 0.05 -0.04 -0.04 7.03 7.02 1r1zA1 ASN 183 HD22 0.02 -0.01 0.02 -0.04 7.74 7.73 1r1zA1 TYR 184 H 0.41 0.09 0.04 -0.55 8.29 8.28 1r1zA1 TYR 184 HA 0.28 0.05 0.25 -0.75 4.56 4.38 1r1zA1 TYR 184 HB2 0.78 0.07 -0.01 -0.04 3.06 3.86 1r1zA1 TYR 184 HB3 0.38 -0.01 0.05 -0.04 2.98 3.36 1r1zA1 TYR 184 HD2 0.39 0.03 -0.14 -0.04 7.15 7.39 1r1zA1 TYR 184 HE2 0.34 0.05 -0.18 -0.04 6.85 7.02 1r1zA1 ASP 185 H -0.06 0.16 0.10 -0.55 8.40 8.04 1r1zA1 ASP 185 HA -0.10 0.17 0.66 -0.75 4.63 4.60 1r1zA1 ASP 185 HB2 -0.02 0.18 0.10 -0.04 2.71 2.93 1r1zA1 ASP 185 HB3 -0.08 -0.13 0.17 -0.04 2.70 2.63 1r1zA1 HIS 186 H -0.11 0.45 0.10 -0.55 8.41 8.30 1r1zA1 HIS 186 HA -0.34 0.06 0.29 -0.75 4.63 3.88 1r1zA1 HIS 186 HB2 0.02 0.10 0.08 -0.04 3.26 3.42 1r1zA1 HIS 186 HB3 -0.03 0.00 0.10 -0.04 3.20 3.23 1r1zA1 HIS 186 HD2 0.01 0.02 -0.10 -0.04 6.97 6.85 1r1zA1 HIS 186 HE1 -0.24 -0.02 -0.02 -0.04 7.75 7.43 1r1zA1 GLN 187 H 0.00 0.11 -0.15 -0.55 8.47 7.89 1r1zA1 GLN 187 HA -0.00 0.12 0.24 -0.75 4.36 3.97 1r1zA1 GLN 187 HB2 0.01 -0.04 0.03 -0.04 2.15 2.12 1r1zA1 GLN 187 HB3 0.02 0.10 -0.03 -0.04 2.02 2.07 1r1zA1 GLN 187 HG2 0.07 -0.04 0.02 -0.04 2.40 2.42 1r1zA1 GLN 187 HG3 0.05 0.06 0.01 -0.04 2.39 2.47 1r1zA1 GLN 187 HE21 0.10 0.02 0.04 -0.04 6.97 7.08 1r1zA1 GLN 187 HE22 0.06 0.06 0.04 -0.04 7.69 7.80 1r1zA1 ASN 188 H -0.06 0.12 -0.40 -0.55 8.53 7.64 1r1zA1 ASN 188 HA -0.00 0.26 0.86 -0.75 4.76 5.12 1r1zA1 ASN 188 HB2 -0.02 -0.05 0.03 -0.04 2.88 2.81 1r1zA1 ASN 188 HB3 0.01 -0.04 0.14 -0.04 2.79 2.86 1r1zA1 ASN 188 HD21 0.01 0.08 -0.08 -0.04 7.03 7.00 1r1zA1 ASN 188 HD22 -0.01 -0.08 -0.06 -0.04 7.74 7.56 1r1zA1 ASP 189 H -0.06 0.45 -0.32 -0.55 8.40 7.92 1r1zA1 ASP 189 HA 0.09 0.10 0.31 -0.75 4.63 4.38 1r1zA1 ASP 189 HB2 0.06 0.14 0.02 -0.04 2.71 2.90 1r1zA1 ASP 189 HB3 0.14 0.05 0.18 -0.04 2.70 3.04 1r1zA1 GLY 190 H -0.10 0.53 -0.14 -0.55 8.43 8.18 1r1zA1 GLY 190 HA2 0.07 -0.10 0.23 -0.51 4.01 3.71 1r1zA1 GLY 190 HA3 0.45 0.09 0.29 -0.51 4.01 4.33 1r1zA1 ALA 191 H 0.07 0.39 -0.54 -0.55 8.40 7.77 1r1zA1 ALA 191 HA 0.08 0.12 0.28 -0.75 4.34 4.06 1r1zA1 ALA 191 HB3 0.04 0.02 0.05 -0.04 1.41 1.48 1r1zA1 THR 192 H 0.05 -0.01 -0.25 -0.55 8.28 7.52 1r1zA1 THR 192 HA 0.04 0.20 0.49 -0.75 4.39 4.37 1r1zA1 THR 192 HB 0.03 0.05 0.07 -0.04 4.32 4.43 1r1zA1 THR 192 HG23 0.02 0.00 -0.02 -0.04 1.22 1.19 1r1zA1 GLN 193 H 0.10 0.23 -0.42 -0.55 8.47 7.83 1r1zA1 GLN 193 HA 0.07 0.23 0.85 -0.75 4.36 4.76 1r1zA1 GLN 193 HB2 0.20 -0.02 -0.00 -0.04 2.15 2.29 1r1zA1 GLN 193 HB3 0.14 0.03 0.09 -0.04 2.02 2.23 1r1zA1 GLN 193 HG2 0.07 0.07 -0.10 -0.04 2.40 2.40 1r1zA1 GLN 193 HG3 0.07 -0.11 -0.35 -0.04 2.39 1.96 1r1zA1 GLN 193 HE21 0.07 0.32 0.07 -0.04 6.97 7.39 1r1zA1 GLN 193 HE22 0.05 0.04 -0.04 -0.04 7.69 7.70 1r1zA1 ALA 194 H 0.09 0.14 -0.14 -0.55 8.40 7.95 1r1zA1 ALA 194 HA 0.09 0.06 0.42 -0.75 4.34 4.16 1r1zA1 ALA 194 HB3 0.08 0.03 0.03 -0.04 1.41 1.50 1r1zA1 LEU 195 H 0.04 0.55 0.48 -0.55 8.37 8.89 1r1zA1 LEU 195 HA 0.04 0.13 0.80 -0.75 4.35 4.57 1r1zA1 LEU 195 HB2 0.04 -0.03 0.10 -0.04 1.64 1.71 1r1zA1 LEU 195 HB3 0.04 -0.02 0.11 -0.04 1.64 1.73 1r1zA1 LEU 195 HG 0.06 0.00 0.17 -0.04 1.64 1.83 1r1zA1 LEU 195 HD13 0.07 -0.01 0.01 -0.04 0.93 0.96 1r1zA1 LEU 195 HD23 0.05 0.02 0.03 -0.04 0.89 0.95 1r1zA1 ALA 196 H 0.01 0.29 0.25 -0.55 8.40 8.41 1r1zA1 ALA 196 HA 0.01 0.15 0.51 -0.75 4.34 4.26 1r1zA1 ALA 196 HB3 -0.00 0.02 0.00 -0.04 1.41 1.39 1r1zA1 SER 197 H -0.01 0.35 0.26 -0.55 8.46 8.52 1r1zA1 SER 197 HA -0.06 0.22 0.79 -0.75 4.49 4.69 1r1zA1 SER 197 HB2 0.01 0.06 0.13 -0.04 3.95 4.11 1r1zA1 SER 197 HB3 0.01 -0.02 -0.27 -0.04 3.93 3.61 1r1zA1 CYS 198 H -0.05 0.64 0.41 -0.55 8.50 8.95 1r1zA1 CYS 198 HA -0.01 0.10 0.47 -0.75 4.58 4.38 1r1zA1 CYS 198 HB2 -0.03 0.04 0.17 -0.04 2.97 3.11 1r1zA1 CYS 198 HB3 -0.10 0.20 -0.08 -0.04 2.97 2.96 1r1zA1 GLN 199 H 0.02 0.19 0.15 -0.55 8.47 8.28 1r1zA1 GLN 199 HA 0.05 0.15 0.96 -0.75 4.36 4.76 1r1zA1 GLN 199 HB2 0.02 -0.06 0.12 -0.04 2.15 2.20 1r1zA1 GLN 199 HB3 0.03 -0.02 0.14 -0.04 2.02 2.13 1r1zA1 GLN 199 HG2 0.02 0.20 -0.17 -0.04 2.40 2.41 1r1zA1 GLN 199 HG3 0.02 0.13 -0.10 -0.04 2.39 2.40 1r1zA1 GLN 199 HE21 0.00 0.03 -0.03 -0.04 6.97 6.94 1r1zA1 GLN 199 HE22 0.00 0.07 -0.26 -0.04 7.69 7.46 1r1zA1 ARG 200 H 0.11 0.30 0.09 -0.55 8.46 8.40 1r1zA1 ARG 200 HA 0.09 0.12 0.64 -0.75 4.34 4.44 1r1zA1 ARG 200 HB2 0.20 -0.06 -0.12 -0.04 1.90 1.88 1r1zA1 ARG 200 HB3 0.17 0.03 -0.20 -0.04 1.80 1.76 1r1zA1 ARG 200 HG2 0.06 -0.02 -0.60 -0.04 1.67 1.07 1r1zA1 ARG 200 HG3 0.08 -0.03 -0.18 -0.04 1.67 1.49 1r1zA1 ARG 200 HD2 0.12 -0.02 -0.02 -0.04 3.22 3.25 1r1zA1 ARG 200 HD3 0.08 0.11 0.05 -0.04 3.22 3.42 1r1zA1 ASP 201 H 0.07 0.18 0.04 -0.55 8.40 8.15 1r1zA1 ASP 201 HA -0.20 0.06 0.67 -0.75 4.63 4.40 1r1zA1 ASP 201 HB2 -0.01 0.03 0.10 -0.04 2.71 2.79 1r1zA1 ASP 201 HB3 0.05 0.03 0.21 -0.04 2.70 2.95 1r1zA1 PHE 202 H -0.71 0.18 0.08 -0.55 8.34 7.34 1r1zA1 PHE 202 HA -0.01 0.25 0.69 -0.75 4.62 4.80 1r1zA1 PHE 202 HB2 0.17 -0.02 0.06 -0.04 3.15 3.32 1r1zA1 PHE 202 HB3 0.20 0.01 -0.11 -0.04 3.06 3.13 1r1zA1 PHE 202 HD2 0.23 0.05 -0.22 -0.04 7.28 7.30 1r1zA1 PHE 202 HE2 0.16 0.01 -0.17 -0.04 7.38 7.34 1r1zA1 PHE 202 HZ 0.19 -0.05 -0.65 -0.04 7.32 6.77 1r1zA1 ARG 203 H -0.20 0.05 -0.25 -0.55 8.46 7.51 1r1zA1 ARG 203 HA 0.07 0.18 0.78 -0.75 4.34 4.61 1r1zA1 ARG 203 HB2 -0.12 0.00 0.02 -0.04 1.90 1.76 1r1zA1 ARG 203 HB3 -0.04 0.06 -0.10 -0.04 1.80 1.68 1r1zA1 ARG 203 HG2 0.02 -0.00 -0.14 -0.04 1.67 1.50 1r1zA1 ARG 203 HG3 -0.39 -0.10 -0.11 -0.04 1.67 1.03 1r1zA1 ARG 203 HD2 -0.03 -0.08 -0.14 -0.04 3.22 2.94 1r1zA1 ARG 203 HD3 -0.08 0.10 -0.09 -0.04 3.22 3.11 1r1zA1 ASN 204 H 0.00 0.54 0.36 -0.55 8.53 8.89 1r1zA1 ASN 204 HA -0.02 -0.03 0.37 -0.75 4.76 4.32 1r1zA1 ASN 204 HB2 -0.01 0.12 -0.21 -0.04 2.88 2.74 1r1zA1 ASN 204 HB3 -0.01 -0.02 0.16 -0.04 2.79 2.87 1r1zA1 ASN 204 HD21 -0.00 0.29 -0.04 -0.04 7.03 7.24 1r1zA1 ASN 204 HD22 -0.01 -0.03 -0.13 -0.04 7.74 7.53 1r1zA1 LYS 205 H -0.06 0.04 -0.08 -0.55 8.42 7.77 1r1zA1 LYS 205 HA -0.07 0.16 0.62 -0.75 4.32 4.27 1r1zA1 LYS 205 HB2 -0.15 -0.06 0.00 -0.04 1.87 1.62 1r1zA1 LYS 205 HB3 -0.24 0.14 0.04 -0.04 1.79 1.68 1r1zA1 LYS 205 HG2 -0.11 -0.06 -0.50 -0.04 1.46 0.75 1r1zA1 LYS 205 HG3 -0.28 0.11 -0.06 -0.04 1.46 1.19 1r1zA1 LYS 205 HD2 -1.01 0.00 -0.05 -0.04 1.69 0.59 1r1zA1 LYS 205 HD3 -0.14 -0.00 0.00 -0.04 1.68 1.50 1r1zA1 LYS 205 HE2 0.35 -0.13 -0.02 -0.04 2.99 3.15 1r1zA1 LYS 205 HE3 0.04 0.12 -0.13 -0.04 2.99 2.97 1r1zA1 PRO 206 HA -0.21 -0.02 0.38 -0.51 4.44 4.09 1r1zA1 PRO 206 HB2 -0.61 0.01 -0.03 -0.04 2.28 1.60 1r1zA1 PRO 206 HB3 -0.20 -0.06 0.11 -0.04 2.02 1.82 1r1zA1 PRO 206 HG2 0.06 0.12 0.21 -0.04 2.03 2.38 1r1zA1 PRO 206 HG3 0.05 -0.04 0.13 -0.04 2.03 2.13 1r1zA1 PRO 206 HD2 -0.09 0.17 0.22 -0.04 3.68 3.94 1r1zA1 PRO 206 HD3 0.01 0.11 0.23 -0.04 3.65 3.95 1r1zA1 TYR 207 H -0.07 0.52 -0.08 -0.55 8.29 8.10 1r1zA1 TYR 207 HA -0.07 0.13 0.79 -0.75 4.56 4.65 1r1zA1 TYR 207 HB2 -0.11 -0.05 -0.18 -0.04 3.06 2.68 1r1zA1 TYR 207 HB3 -0.09 0.03 -0.02 -0.04 2.98 2.85 1r1zA1 TYR 207 HD2 -0.04 0.02 -0.40 -0.04 7.15 6.69 1r1zA1 TYR 207 HE2 -0.01 0.02 -0.15 -0.04 6.85 6.67 1r1zA1 PRO 208 HA -0.12 0.06 0.54 -0.51 4.44 4.41 1r1zA1 PRO 208 HB2 -0.09 -0.01 -0.03 -0.04 2.28 2.10 1r1zA1 PRO 208 HB3 -0.09 0.00 0.01 -0.04 2.02 1.90 1r1zA1 PRO 208 HG2 -0.01 0.00 0.02 -0.04 2.03 2.00 1r1zA1 PRO 208 HG3 -0.02 0.01 0.01 -0.04 2.03 1.99 1r1zA1 PRO 208 HD2 0.07 0.08 0.13 -0.04 3.68 3.93 1r1zA1 PRO 208 HD3 0.08 0.14 0.17 -0.04 3.65 4.00 1r1zA1 VAL 209 H -0.36 0.40 0.38 -0.55 8.24 8.11 1r1zA1 VAL 209 HA -0.30 0.17 0.70 -0.75 4.13 3.96 1r1zA1 VAL 209 HB -0.98 -0.05 0.10 -0.04 2.12 1.15 1r1zA1 VAL 209 HG13 -0.34 -0.02 -0.12 -0.04 0.97 0.45 1r1zA1 VAL 209 HG23 -0.18 0.03 -0.03 -0.04 0.95 0.72 1r1zA1 ARG 210 H -0.23 0.62 0.37 -0.55 8.46 8.67 1r1zA1 ARG 210 HA -0.18 0.34 1.21 -0.75 4.34 4.95 1r1zA1 ARG 210 HB2 -0.21 -0.12 0.04 -0.04 1.90 1.57 1r1zA1 ARG 210 HB3 0.02 0.02 -0.08 -0.04 1.80 1.72 1r1zA1 ARG 210 HG2 -0.14 0.01 -0.28 -0.04 1.67 1.22 1r1zA1 ARG 210 HG3 -0.21 0.06 -0.21 -0.04 1.67 1.26 1r1zA1 ARG 210 HD2 -0.14 -0.04 -0.06 -0.04 3.22 2.93 1r1zA1 ARG 210 HD3 -0.25 0.14 -0.02 -0.04 3.22 3.04 1r1zA1 ALA 211 H 0.07 0.67 0.37 -0.55 8.40 8.97 1r1zA1 ALA 211 HA 0.22 0.31 1.16 -0.75 4.34 5.27 1r1zA1 ALA 211 HB3 0.27 -0.02 -0.01 -0.04 1.41 1.61 1r1zA1 LYS 212 H 0.05 0.66 0.33 -0.55 8.42 8.91 1r1zA1 LYS 212 HA -0.05 0.38 1.21 -0.75 4.32 5.11 1r1zA1 LYS 212 HB2 -0.52 0.01 -0.04 -0.04 1.87 1.28 1r1zA1 LYS 212 HB3 -0.60 -0.08 0.11 -0.04 1.79 1.18 1r1zA1 LYS 212 HG2 -0.21 -0.08 -0.28 -0.04 1.46 0.84 1r1zA1 LYS 212 HG3 -0.15 0.14 -0.11 -0.04 1.46 1.30 1r1zA1 LYS 212 HD2 -0.27 0.01 -0.15 -0.04 1.69 1.24 1r1zA1 LYS 212 HD3 -0.49 0.02 -0.11 -0.04 1.68 1.05 1r1zA1 LYS 212 HE2 -0.70 -0.05 -0.11 -0.04 2.99 2.09 1r1zA1 LYS 212 HE3 -0.28 -0.02 -0.13 -0.04 2.99 2.51 1r1zA1 ILE 213 H 0.05 0.62 0.32 -0.55 8.25 8.69 1r1zA1 ILE 213 HA 0.06 0.42 1.14 -0.75 4.18 5.04 1r1zA1 ILE 213 HB 0.28 -0.06 0.12 -0.04 1.89 2.19 1r1zA1 ILE 213 HG12 0.09 0.03 -0.23 -0.04 1.49 1.34 1r1zA1 ILE 213 HG13 0.09 -0.02 -0.32 -0.04 1.21 0.93 1r1zA1 ILE 213 HG23 0.26 0.00 -0.17 -0.04 0.93 0.98 1r1zA1 ILE 213 HD13 0.14 -0.01 -0.11 -0.04 0.88 0.86 1r1zA1 THR 214 H 0.01 0.53 0.36 -0.55 8.28 8.64 1r1zA1 THR 214 HA 0.00 0.24 1.08 -0.75 4.39 4.95 1r1zA1 THR 214 HB -0.06 -0.09 0.15 -0.04 4.32 4.28 1r1zA1 THR 214 HG23 -0.10 0.00 -0.15 -0.04 1.22 0.93 1r1zA1 TYR 215 H -0.54 0.80 0.35 -0.55 8.29 8.36 1r1zA1 TYR 215 HA -0.41 0.31 1.02 -0.75 4.56 4.73 1r1zA1 TYR 215 HB2 -1.71 -0.03 -0.04 -0.04 3.06 1.24 1r1zA1 TYR 215 HB3 -2.16 -0.07 0.17 -0.04 2.98 0.89 1r1zA1 TYR 215 HD2 -0.35 0.01 -0.12 -0.04 7.15 6.66 1r1zA1 TYR 215 HE2 -0.06 0.11 -0.12 -0.04 6.85 6.75 1r1zA1 TYR 216 H -0.47 0.72 0.16 -0.55 8.29 8.15 1r1zA1 TYR 216 HA -0.30 0.08 0.93 -0.75 4.56 4.51 1r1zA1 TYR 216 HB2 -0.16 0.04 -0.34 -0.04 3.06 2.56 1r1zA1 TYR 216 HB3 -0.18 0.03 -0.03 -0.04 2.98 2.76 1r1zA1 TYR 216 HD2 -0.07 0.00 -0.08 -0.04 7.15 6.97 1r1zA1 TYR 216 HE2 -0.01 -0.03 -0.17 -0.04 6.85 6.60 1r1zA1 GLN 217 H -0.54 0.19 0.11 -0.55 8.47 7.69 1r1zA1 GLN 217 HA -0.34 0.06 0.35 -0.75 4.36 3.67 1r1zA1 GLN 217 HB2 -0.43 0.09 0.09 -0.04 2.15 1.85 1r1zA1 GLN 217 HB3 -0.31 0.02 0.18 -0.04 2.02 1.87 1r1zA1 GLN 217 HG2 -0.63 0.01 0.05 -0.04 2.40 1.79 1r1zA1 GLN 217 HG3 -1.85 -0.06 -0.15 -0.04 2.39 0.29 1r1zA1 GLN 217 HE21 -0.14 -0.01 0.00 -0.04 6.97 6.79 1r1zA1 GLN 217 HE22 -0.24 -0.01 0.01 -0.04 7.69 7.41 1r1zA1 LYS 218 H -0.57 0.13 -0.20 -0.55 8.42 7.23 1r1zA1 LYS 218 HA -0.28 0.12 0.25 -0.75 4.32 3.66 1r1zA1 LYS 218 HB2 -0.12 0.21 0.02 -0.04 1.87 1.94 1r1zA1 LYS 218 HB3 -0.04 -0.08 0.15 -0.04 1.79 1.78 1r1zA1 LYS 218 HG2 -0.08 -0.06 -0.26 -0.04 1.46 1.02 1r1zA1 LYS 218 HG3 -0.02 0.00 -0.07 -0.04 1.46 1.32 1r1zA1 LYS 218 HD2 0.12 0.14 0.04 -0.04 1.69 1.95 1r1zA1 LYS 218 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.62 1r1zA1 LYS 218 HE2 0.03 -0.02 -0.05 -0.04 2.99 2.91 1r1zA1 LYS 218 HE3 0.10 0.03 -0.02 -0.04 2.99 3.07 1r1zA1 THR 219 H -0.41 0.51 -0.57 -0.55 8.28 7.26 1r1zA1 THR 219 HA -0.10 0.17 1.02 -0.75 4.39 4.73 1r1zA1 THR 219 HB -0.12 0.16 0.13 -0.04 4.32 4.44 1r1zA1 THR 219 HG23 -0.02 -0.03 -0.25 -0.04 1.22 0.89 1r1zA1 LEU 220 H 0.00 0.60 0.30 -0.55 8.37 8.73 1r1zA1 LEU 220 HA -0.03 0.42 1.11 -0.75 4.35 5.09 1r1zA1 LEU 220 HB2 0.18 0.01 0.00 -0.04 1.64 1.79 1r1zA1 LEU 220 HB3 0.08 -0.08 0.15 -0.04 1.64 1.75 1r1zA1 LEU 220 HG 0.06 0.04 -0.25 -0.04 1.64 1.44 1r1zA1 LEU 220 HD13 0.12 0.02 -0.20 -0.04 0.93 0.84 1r1zA1 LEU 220 HD23 0.10 -0.02 -0.18 -0.04 0.89 0.75 1r1zA1 THR 221 H -0.02 0.64 0.37 -0.55 8.28 8.71 1r1zA1 THR 221 HA 0.05 0.21 1.05 -0.75 4.39 4.95 1r1zA1 THR 221 HB -0.00 -0.04 0.12 -0.04 4.32 4.35 1r1zA1 THR 221 HG23 0.16 0.00 -0.09 -0.04 1.22 1.25 1r1zA1 VAL 222 H -0.08 0.71 0.34 -0.55 8.24 8.66 1r1zA1 VAL 222 HA -0.02 0.34 1.07 -0.75 4.13 4.77 1r1zA1 VAL 222 HB -0.15 -0.15 0.12 -0.04 2.12 1.90 1r1zA1 VAL 222 HG13 -0.04 0.00 -0.19 -0.04 0.97 0.70 1r1zA1 VAL 222 HG23 -0.06 0.00 -0.23 -0.04 0.95 0.63 1r1zA1 MET 223 H -0.03 0.66 0.31 -0.55 8.47 8.86 1r1zA1 MET 223 HA 0.00 0.15 0.87 -0.75 4.52 4.78 1r1zA1 MET 223 HB2 -0.23 -0.03 0.00 -0.04 2.15 1.85 1r1zA1 MET 223 HB3 0.07 -0.01 -0.19 -0.04 2.03 1.86 1r1zA1 MET 223 HG2 -0.03 -0.04 -0.33 -0.04 2.63 2.19 1r1zA1 MET 223 HG3 -0.14 0.02 -0.14 -0.04 2.56 2.26 1r1zA1 MET 223 HE3 0.07 0.00 -0.23 -0.04 2.10 1.91 1r1zA1 ILE 224 H 0.13 0.77 0.27 -0.55 8.25 8.86 1r1zA1 ILE 224 HA 0.21 0.35 1.17 -0.75 4.18 5.16 1r1zA1 ILE 224 HB 0.10 0.01 0.02 -0.04 1.89 1.97 1r1zA1 ILE 224 HG12 0.06 -0.12 -0.43 -0.04 1.49 0.96 1r1zA1 ILE 224 HG13 0.09 -0.00 -0.18 -0.04 1.21 1.08 1r1zA1 ILE 224 HG23 0.13 -0.01 -0.27 -0.04 0.93 0.75 1r1zA1 ILE 224 HD13 0.26 0.03 -0.18 -0.04 0.88 0.96 1r1zA1 ASN 225 H 0.02 0.83 0.31 -0.55 8.53 9.15 1r1zA1 ASN 225 HA -0.12 0.29 0.86 -0.75 4.76 5.02 1r1zA1 ASN 225 HB2 -0.88 -0.02 -0.19 -0.04 2.88 1.75 1r1zA1 ASN 225 HB3 -0.38 -0.03 0.20 -0.04 2.79 2.54 1r1zA1 ASN 225 HD21 -0.25 0.38 0.04 -0.04 7.03 7.16 1r1zA1 ASN 225 HD22 -0.52 0.07 -0.37 -0.04 7.74 6.89 1r1zA1 ASN 226 H -0.03 0.21 0.05 -0.55 8.53 8.22 1r1zA1 ASN 226 HA -0.13 0.12 0.29 -0.75 4.76 4.29 1r1zA1 ASN 226 HB2 0.09 0.01 0.05 -0.04 2.88 2.98 1r1zA1 ASN 226 HB3 -0.14 -0.03 0.01 -0.04 2.79 2.58 1r1zA1 ASN 226 HD21 0.17 0.01 -0.02 -0.04 7.03 7.15 1r1zA1 ASN 226 HD22 0.37 -0.04 0.01 -0.04 7.74 8.04 1r1zA1 GLY 227 H -0.20 0.04 -0.41 -0.55 8.43 7.32 1r1zA1 GLY 227 HA2 -0.12 0.14 0.13 -0.51 4.01 3.65 1r1zA1 GLY 227 HA3 -0.23 0.25 0.08 -0.51 4.01 3.61 1r1zA1 PHE 228 H -0.13 0.01 -0.14 -0.55 8.34 7.53 1r1zA1 PHE 228 HA 0.10 0.21 0.82 -0.75 4.62 4.99 1r1zA1 PHE 228 HB2 0.02 -0.05 -0.00 -0.04 3.15 3.07 1r1zA1 PHE 228 HB3 0.04 -0.00 0.09 -0.04 3.06 3.14 1r1zA1 PHE 228 HD2 0.01 -0.03 -0.00 -0.04 7.28 7.22 1r1zA1 PHE 228 HE2 0.01 -0.01 -0.01 -0.04 7.38 7.33 1r1zA1 PHE 228 HZ 0.01 0.02 0.01 -0.04 7.32 7.32 1r1zA1 THR 229 H 0.04 0.09 -0.09 -0.55 8.28 7.77 1r1zA1 THR 229 HA -0.00 0.25 0.79 -0.75 4.39 4.68 1r1zA1 THR 229 HB 0.04 0.01 -0.11 -0.04 4.32 4.22 1r1zA1 THR 229 HG23 -0.08 -0.02 -0.01 -0.04 1.22 1.06 1r1zA1 PRO 230 HA -0.87 0.16 0.52 -0.51 4.44 3.74 1r1zA1 PRO 230 HB2 -0.22 0.01 -0.01 -0.04 2.28 2.02 1r1zA1 PRO 230 HB3 -0.39 0.05 0.08 -0.04 2.02 1.73 1r1zA1 PRO 230 HG2 -0.15 -0.01 0.03 -0.04 2.03 1.86 1r1zA1 PRO 230 HG3 -0.11 0.05 0.05 -0.04 2.03 1.98 1r1zA1 PRO 230 HD2 -0.12 0.07 0.23 -0.04 3.68 3.82 1r1zA1 PRO 230 HD3 -0.20 0.20 0.11 -0.04 3.65 3.72 1r1zA1 ASP 231 H -0.19 0.02 -0.37 -0.55 8.40 7.31 1r1zA1 ASP 231 HA -0.12 0.08 0.44 -0.75 4.63 4.27 1r1zA1 ASP 231 HB2 -0.09 0.02 0.05 -0.04 2.71 2.64 1r1zA1 ASP 231 HB3 -0.10 -0.03 0.03 -0.04 2.70 2.56 1r1zA1 LYS 232 H -0.11 0.18 0.17 -0.55 8.42 8.10 1r1zA1 LYS 232 HA -0.18 0.18 0.29 -0.75 4.32 3.86 1r1zA1 LYS 232 HB2 -0.09 0.03 0.06 -0.04 1.87 1.83 1r1zA1 LYS 232 HB3 -0.10 0.08 0.07 -0.04 1.79 1.80 1r1zA1 LYS 232 HG2 -0.06 -0.01 0.03 -0.04 1.46 1.37 1r1zA1 LYS 232 HG3 -0.06 -0.02 -0.21 -0.04 1.46 1.13 1r1zA1 LYS 232 HD2 -0.02 0.01 -0.13 -0.04 1.69 1.51 1r1zA1 LYS 232 HD3 -0.03 0.02 -0.05 -0.04 1.68 1.57 1r1zA1 LYS 232 HE2 -0.01 0.05 -0.07 -0.04 2.99 2.91 1r1zA1 LYS 232 HE3 -0.02 0.00 -0.04 -0.04 2.99 2.89 1r1zA1 ASN 233 H -0.11 0.01 -0.37 -0.55 8.53 7.52 1r1zA1 ASN 233 HA -0.10 0.26 0.79 -0.75 4.76 4.96 1r1zA1 ASN 233 HB2 -0.03 -0.04 -0.01 -0.04 2.88 2.77 1r1zA1 ASN 233 HB3 0.04 0.01 0.12 -0.04 2.79 2.92 1r1zA1 ASN 233 HD21 -0.01 0.07 -0.07 -0.04 7.03 6.97 1r1zA1 ASN 233 HD22 -0.02 -0.03 -0.05 -0.04 7.74 7.60 1r1zA1 ASP 234 H -0.21 0.32 -0.37 -0.55 8.40 7.58 1r1zA1 ASP 234 HA -0.04 0.11 0.50 -0.75 4.63 4.45 1r1zA1 ASP 234 HB2 -0.09 -0.01 0.06 -0.04 2.71 2.62 1r1zA1 ASP 234 HB3 -0.09 -0.04 0.20 -0.04 2.70 2.73 1r1zA1 TYR 235 H 0.11 0.41 -0.01 -0.55 8.29 8.24 1r1zA1 TYR 235 HA 0.01 0.16 0.39 -0.75 4.56 4.36 1r1zA1 TYR 235 HB2 -0.01 0.04 -0.03 -0.04 3.06 3.02 1r1zA1 TYR 235 HB3 0.01 -0.04 -0.25 -0.04 2.98 2.66 1r1zA1 TYR 235 HD2 -0.02 -0.01 -0.38 -0.04 7.15 6.70 1r1zA1 TYR 235 HE2 -0.04 0.01 -0.26 -0.04 6.85 6.52 1r1zA1 GLU 236 H 0.17 0.73 0.29 -0.55 8.60 9.24 1r1zA1 GLU 236 HA 0.13 0.12 0.93 -0.75 4.29 4.72 1r1zA1 PHE 237 H 0.23 0.12 0.13 -0.55 8.34 8.27 1r1zA1 PHE 237 HA 0.02 0.03 0.49 -0.75 4.62 4.41 1r1zA1 PHE 237 HB2 0.01 -0.00 0.09 -0.04 3.15 3.20 1r1zA1 PHE 237 HB3 0.02 -0.00 0.10 -0.04 3.06 3.13 1r1zA1 PHE 237 HD2 0.00 -0.00 -0.12 -0.04 7.28 7.12 1r1zA1 PHE 237 HE2 -0.00 0.02 -0.17 -0.04 7.38 7.19 1r1zA1 PHE 237 HZ -0.00 -0.04 -0.17 -0.04 7.32 7.06 1r1zA1 CYS 238 H -0.69 0.42 0.39 -0.55 8.50 8.07 1r1zA1 CYS 238 HA -0.26 0.19 0.96 -0.75 4.58 4.72 1r1zA1 CYS 238 HB2 -0.09 0.01 -0.10 -0.04 2.97 2.75 1r1zA1 CYS 238 HB3 -0.19 0.06 -0.05 -0.04 2.97 2.74 1r1zA1 ALA 239 H -0.60 0.38 0.35 -0.55 8.40 7.98 1r1zA1 ALA 239 HA -0.36 0.19 0.71 -0.75 4.34 4.12 1r1zA1 ALA 239 HB3 -0.14 0.02 -0.18 -0.04 1.41 1.07 1r1zA1 LYS 240 H 0.06 0.31 0.21 -0.55 8.42 8.45 1r1zA1 LYS 240 HA 0.08 0.31 0.93 -0.75 4.32 4.88 1r1zA1 LYS 240 HB2 0.44 0.02 -0.10 -0.04 1.87 2.19 1r1zA1 LYS 240 HB3 0.33 -0.03 0.03 -0.04 1.79 2.08 1r1zA1 LYS 240 HG2 0.08 -0.07 -0.28 -0.04 1.46 1.14 1r1zA1 LYS 240 HG3 0.08 0.07 -0.11 -0.04 1.46 1.46 1r1zA1 VAL 241 H 0.04 0.75 0.29 -0.55 8.24 8.77 1r1zA1 VAL 241 HA 0.04 0.20 0.85 -0.75 4.13 4.47 1r1zA1 VAL 241 HB 0.06 -0.08 0.16 -0.04 2.12 2.22 1r1zA1 VAL 241 HG13 0.05 0.05 -0.06 -0.04 0.97 0.97 1r1zA1 VAL 241 HG23 0.03 0.01 -0.20 -0.04 0.95 0.75 1r1zA1 GLU 242 H 0.03 0.17 0.07 -0.55 8.60 8.32 1r1zA1 GLU 242 HA -0.01 0.05 0.61 -0.75 4.29 4.19 1r1zA1 ASN 243 H -0.03 0.13 0.09 -0.55 8.53 8.16 1r1zA1 ASN 243 HA -0.01 0.05 0.37 -0.75 4.76 4.40 1r1zA1 ASN 243 HB2 0.01 0.09 -0.10 -0.04 2.88 2.84 1r1zA1 ASN 243 HB3 0.01 -0.03 0.18 -0.04 2.79 2.91 1r1zA1 ASN 243 HD21 -0.01 -0.01 -0.04 -0.04 7.03 6.93 1r1zA1 ASN 243 HD22 -0.00 0.02 -0.17 -0.04 7.74 7.55 1r1zA1 MET 244 H 0.06 0.38 -0.06 -0.55 8.47 8.30 1r1zA1 MET 244 HA 0.08 0.06 0.67 -0.75 4.52 4.58 1r1zA1 MET 244 HB2 0.10 0.02 -0.06 -0.04 2.15 2.17 1r1zA1 MET 244 HB3 0.21 -0.05 -0.06 -0.04 2.03 2.09 1r1zA1 MET 244 HG2 0.13 0.15 -0.16 -0.04 2.63 2.70 1r1zA1 MET 244 HG3 0.09 -0.02 0.02 -0.04 2.56 2.61 1r1zA1 MET 244 HE3 0.15 -0.01 -0.10 -0.04 2.10 2.10 1r1zA1 VAL 245 H 0.09 0.13 0.16 -0.55 8.24 8.06 1r1zA1 VAL 245 HA 0.13 0.22 1.01 -0.75 4.13 4.73 1r1zA1 VAL 245 HB 0.07 0.02 0.08 -0.04 2.12 2.25 1r1zA1 VAL 245 HG13 0.05 0.01 -0.03 -0.04 0.97 0.96 1r1zA1 VAL 245 HG23 0.05 -0.01 -0.17 -0.04 0.95 0.79 1r1zA1 ILE 246 H 0.07 0.32 0.14 -0.55 8.25 8.23 1r1zA1 ILE 246 HA 0.12 0.09 0.64 -0.75 4.18 4.28 1r1zA1 ILE 246 HB 0.29 0.07 0.03 -0.04 1.89 2.24 1r1zA1 ILE 246 HG12 -0.46 -0.04 -0.18 -0.04 1.49 0.78 1r1zA1 ILE 246 HG13 -0.14 0.09 -0.15 -0.04 1.21 0.97 1r1zA1 ILE 246 HG23 0.14 -0.03 -0.28 -0.04 0.93 0.72 1r1zA1 ILE 246 HD13 -0.62 0.00 -0.12 -0.04 0.88 0.09 1r1zA1 PRO 247 HA 0.05 0.01 0.42 -0.51 4.44 4.41 1r1zA1 PRO 247 HB2 -0.05 0.17 -0.06 -0.04 2.28 2.31 1r1zA1 PRO 247 HB3 -0.01 -0.01 0.14 -0.04 2.02 2.10 1r1zA1 PRO 247 HG2 -0.03 0.14 0.08 -0.04 2.03 2.18 1r1zA1 PRO 247 HG3 0.03 -0.01 -0.01 -0.04 2.03 2.00 1r1zA1 PRO 247 HD2 0.18 0.14 0.14 -0.04 3.68 4.10 1r1zA1 PRO 247 HD3 0.13 0.08 0.18 -0.04 3.65 4.00 1r1zA1 THR 248 H 0.04 0.07 0.17 -0.55 8.28 8.02 1r1zA1 THR 248 HA 0.10 0.17 0.46 -0.75 4.39 4.36 1r1zA1 THR 248 HB 0.04 0.01 0.08 -0.04 4.32 4.41 1r1zA1 THR 248 HG23 0.04 -0.00 0.05 -0.04 1.22 1.27 1r1zA1 GLN 249 H 0.00 0.08 -0.17 -0.55 8.47 7.83 1r1zA1 GLN 249 HA -0.05 0.40 0.87 -0.75 4.36 4.83 1r1zA1 GLN 249 HB2 -0.06 -0.12 -0.01 -0.04 2.15 1.92 1r1zA1 GLN 249 HB3 -0.13 0.00 -0.12 -0.04 2.02 1.74 1r1zA1 GLN 249 HG2 -0.12 0.05 -0.16 -0.04 2.40 2.13 1r1zA1 GLN 249 HG3 -0.05 0.09 -0.21 -0.04 2.39 2.18 1r1zA1 GLN 249 HE21 -0.03 -0.03 -0.05 -0.04 6.97 6.82 1r1zA1 GLN 249 HE22 -0.02 0.03 -0.09 -0.04 7.69 7.56 1r1zA1 GLY 250 H -0.22 0.50 0.25 -0.55 8.43 8.41 1r1zA1 GLY 250 HA2 -0.35 0.15 0.54 -0.51 4.01 3.85 1r1zA1 GLY 250 HA3 -0.97 0.01 0.06 -0.51 4.01 2.60 1r1zA1 HIS 251 H -0.09 0.67 0.20 -0.55 8.41 8.64 1r1zA1 HIS 251 HA -0.13 0.13 0.87 -0.75 4.63 4.75 1r1zA1 HIS 251 HB2 0.09 -0.01 -0.13 -0.04 3.26 3.18 1r1zA1 HIS 251 HB3 0.23 0.09 -0.01 -0.04 3.20 3.46 1r1zA1 HIS 251 HD2 -0.18 0.20 -0.28 -0.04 6.97 6.66 1r1zA1 HIS 251 HE1 -0.09 0.16 -0.30 -0.04 7.75 7.48 1r1zA1 PHE 252 H 0.03 0.15 0.26 -0.55 8.34 8.23 1r1zA1 PHE 252 HA 0.13 0.36 1.02 -0.75 4.62 5.38 1r1zA1 PHE 252 HB2 -0.24 -0.02 0.17 -0.04 3.15 3.02 1r1zA1 PHE 252 HB3 -0.01 0.02 0.10 -0.04 3.06 3.13 1r1zA1 PHE 252 HD2 -0.04 0.06 0.09 -0.04 7.28 7.35 1r1zA1 PHE 252 HE2 -1.04 -0.03 -0.05 -0.04 7.38 6.21 1r1zA1 PHE 252 HZ -1.78 -0.01 -0.09 -0.04 7.32 5.40 1r1zA1 GLY 253 H 0.15 0.46 0.38 -0.55 8.43 8.88 1r1zA1 GLY 253 HA2 -0.43 0.24 0.90 -0.51 4.01 4.22 1r1zA1 GLY 253 HA3 -2.02 -0.04 0.29 -0.51 4.01 1.73 1r1zA1 ILE 254 H -0.35 0.67 0.42 -0.55 8.25 8.44 1r1zA1 ILE 254 HA 0.07 0.31 0.79 -0.75 4.18 4.59 1r1zA1 ILE 254 HB 0.23 0.03 0.09 -0.04 1.89 2.20 1r1zA1 ILE 254 HG12 -0.01 -0.05 -0.15 -0.04 1.49 1.23 1r1zA1 ILE 254 HG13 -0.07 0.17 0.16 -0.04 1.21 1.44 1r1zA1 ILE 254 HG23 0.12 -0.02 -0.02 -0.04 0.93 0.97 1r1zA1 ILE 254 HD13 -0.05 -0.03 -0.07 -0.04 0.88 0.69 1r1zA1 SER 255 H 0.07 0.48 0.42 -0.55 8.46 8.89 1r1zA1 SER 255 HA 0.08 0.13 0.99 -0.75 4.49 4.93 1r1zA1 SER 255 HB2 0.22 0.19 0.21 -0.04 3.95 4.53 1r1zA1 SER 255 HB3 0.29 -0.10 -0.17 -0.04 3.93 3.90 1r1zA1 ALA 256 H 0.05 0.60 0.42 -0.55 8.40 8.92 1r1zA1 ALA 256 HA 0.01 0.14 0.82 -0.75 4.34 4.56 1r1zA1 ALA 256 HB3 -0.26 -0.02 -0.01 -0.04 1.41 1.07 1r1zA1 ALA 257 H -0.18 0.45 0.37 -0.55 8.40 8.50 1r1zA1 ALA 257 HA -0.05 0.35 0.75 -0.75 4.34 4.63 1r1zA1 ALA 257 HB3 -0.04 -0.02 -0.07 -0.04 1.41 1.25 1r1zA1 THR 258 H -0.02 0.53 0.36 -0.55 8.28 8.60 1r1zA1 THR 258 HA 0.08 0.01 0.81 -0.75 4.39 4.54 1r1zA1 THR 258 HB 0.06 0.07 0.17 -0.04 4.32 4.59 1r1zA1 THR 258 HG23 0.13 0.04 -0.01 -0.04 1.22 1.34 1r1zA1 GLY 259 H 0.01 0.33 -0.05 -0.55 8.43 8.17 1r1zA1 GLY 259 HA2 -0.04 0.20 0.83 -0.51 4.01 4.49 1r1zA1 GLY 259 HA3 -0.08 -0.08 0.42 -0.51 4.01 3.76 1r1zA1 GLY 260 H -0.12 0.07 0.14 -0.55 8.43 7.97 1r1zA1 GLY 260 HA2 -0.03 0.10 0.52 -0.51 4.01 4.09 1r1zA1 GLY 260 HA3 -0.07 0.01 0.31 -0.51 4.01 3.75 1r1zA1 LEU 261 H -0.10 -0.04 -0.01 -0.55 8.37 7.68 1r1zA1 LEU 261 HA 0.01 0.20 0.68 -0.75 4.35 4.48 1r1zA1 LEU 261 HB2 0.00 -0.12 -0.13 -0.04 1.64 1.35 1r1zA1 LEU 261 HB3 0.05 0.13 -0.03 -0.04 1.64 1.74 1r1zA1 LEU 261 HG -0.01 -0.09 -0.14 -0.04 1.64 1.36 1r1zA1 LEU 261 HD13 0.11 0.00 -0.19 -0.04 0.93 0.81 1r1zA1 LEU 261 HD23 0.04 0.06 -0.03 -0.04 0.89 0.92 1r1zA1 ALA 262 H 0.04 0.27 0.07 -0.55 8.40 8.22 1r1zA1 ALA 262 HA 0.10 0.16 0.87 -0.75 4.34 4.71 1r1zA1 ALA 262 HB3 0.05 0.06 -0.35 -0.04 1.41 1.13 1r1zA1 ASP 263 H 0.17 0.35 0.19 -0.55 8.40 8.57 1r1zA1 ASP 263 HA 0.00 0.17 0.86 -0.75 4.63 4.91 1r1zA1 ASP 263 HB2 -0.23 0.00 -0.09 -0.04 2.71 2.35 1r1zA1 ASP 263 HB3 -0.24 0.05 -0.18 -0.04 2.70 2.29 1r1zA1 ASP 264 H -0.02 0.60 0.33 -0.55 8.40 8.76 1r1zA1 ASP 264 HA 0.09 0.17 0.88 -0.75 4.63 5.02 1r1zA1 ASP 264 HB2 -0.00 0.01 0.21 -0.04 2.71 2.88 1r1zA1 ASP 264 HB3 0.02 0.00 -0.06 -0.04 2.70 2.63 1r1zA1 HIS 265 H 0.22 0.66 0.19 -0.55 8.41 8.94 1r1zA1 HIS 265 HA 0.07 0.29 1.10 -0.75 4.63 5.32 1r1zA1 HIS 265 HB2 0.03 -0.14 0.14 -0.04 3.26 3.26 1r1zA1 HIS 265 HB3 -0.00 0.02 -0.03 -0.04 3.20 3.14 1r1zA1 HIS 265 HD2 0.06 0.39 -0.12 -0.04 6.97 7.25 1r1zA1 HIS 265 HE1 0.18 -0.17 -0.12 -0.04 7.75 7.60 1r1zA1 ASP 266 H 0.10 0.68 0.28 -0.55 8.40 8.91 1r1zA1 ASP 266 HA 0.05 0.23 1.05 -0.75 4.63 5.21 1r1zA1 ASP 266 HB2 0.05 -0.03 0.03 -0.04 2.71 2.72 1r1zA1 ASP 266 HB3 0.03 0.03 -0.18 -0.04 2.70 2.55 1r1zA1 VAL 267 H 0.05 0.57 0.30 -0.55 8.24 8.62 1r1zA1 VAL 267 HA 0.15 0.20 1.12 -0.75 4.13 4.84 1r1zA1 VAL 267 HB 0.08 -0.02 -0.01 -0.04 2.12 2.13 1r1zA1 VAL 267 HG13 0.12 0.01 0.03 -0.04 0.97 1.09 1r1zA1 VAL 267 HG23 0.19 0.01 -0.09 -0.04 0.95 1.01 1r1zA1 LEU 268 H 0.09 0.65 0.33 -0.55 8.37 8.89 1r1zA1 LEU 268 HA 0.07 0.11 0.86 -0.75 4.35 4.64 1r1zA1 LEU 268 HB2 0.02 0.04 0.03 -0.04 1.64 1.68 1r1zA1 LEU 268 HB3 0.03 -0.00 0.03 -0.04 1.64 1.66 1r1zA1 LEU 268 HG 0.02 0.08 -0.00 -0.04 1.64 1.69 1r1zA1 LEU 268 HD13 0.02 -0.04 -0.28 -0.04 0.93 0.60 1r1zA1 LEU 268 HD23 -0.00 -0.00 -0.06 -0.04 0.89 0.79 1r1zA1 SER 269 H 0.05 0.32 0.27 -0.55 8.46 8.55 1r1zA1 SER 269 HA -0.03 0.15 0.43 -0.75 4.49 4.28 1r1zA1 SER 269 HB2 -0.03 0.13 0.20 -0.04 3.95 4.21 1r1zA1 SER 269 HB3 0.04 0.07 0.08 -0.04 3.93 4.07 1r1zA1 PHE 270 H -0.66 0.71 0.28 -0.55 8.34 8.12 1r1zA1 PHE 270 HA -0.27 0.12 0.85 -0.75 4.62 4.57 1r1zA1 PHE 270 HB2 -1.03 -0.03 -0.11 -0.04 3.15 1.95 1r1zA1 PHE 270 HB3 -1.46 -0.02 0.13 -0.04 3.06 1.67 1r1zA1 PHE 270 HD2 -0.05 0.01 -0.23 -0.04 7.28 6.97 1r1zA1 PHE 270 HE2 -0.09 0.03 -0.06 -0.04 7.38 7.22 1r1zA1 PHE 270 HZ 0.07 -0.01 -0.00 -0.04 7.32 7.34 1r1zA1 LEU 271 H -0.15 0.54 0.25 -0.55 8.37 8.46 1r1zA1 LEU 271 HA 0.18 0.14 1.03 -0.75 4.35 4.95 1r1zA1 LEU 271 HB2 0.23 -0.04 0.14 -0.04 1.64 1.92 1r1zA1 LEU 271 HB3 0.16 0.03 -0.02 -0.04 1.64 1.77 1r1zA1 LEU 271 HG 0.01 -0.02 -0.15 -0.04 1.64 1.44 1r1zA1 LEU 271 HD13 0.07 -0.00 -0.08 -0.04 0.93 0.88 1r1zA1 LEU 271 HD23 0.06 0.03 -0.14 -0.04 0.89 0.80 1r1zA1 THR 272 H 0.07 0.22 0.12 -0.55 8.28 8.14 1r1zA1 THR 272 HA 0.05 0.23 0.99 -0.75 4.39 4.91 1r1zA1 THR 272 HB 0.03 0.00 0.08 -0.04 4.32 4.39 1r1zA1 THR 272 HG23 -0.14 -0.02 -0.05 -0.04 1.22 0.97 1r1zA1 PHE 273 H 0.23 0.52 0.39 -0.55 8.34 8.92 1r1zA1 PHE 273 HA 0.04 0.17 0.85 -0.75 4.62 4.92 1r1zA1 PHE 273 HB2 0.06 0.00 0.03 -0.04 3.15 3.20 1r1zA1 PHE 273 HB3 0.05 -0.02 -0.15 -0.04 3.06 2.90 1r1zA1 PHE 273 HD2 0.10 0.05 -0.32 -0.04 7.28 7.07 1r1zA1 PHE 273 HE2 0.05 0.12 -0.13 -0.04 7.38 7.38 1r1zA1 PHE 273 HZ -0.07 0.00 -0.09 -0.04 7.32 7.13 1r1zA1 GLN 274 H -0.04 0.74 0.31 -0.55 8.47 8.93 1r1zA1 GLN 274 HA -0.08 0.17 1.14 -0.75 4.36 4.83 1r1zA1 GLN 274 HB2 -1.19 -0.07 0.07 -0.04 2.15 0.92 1r1zA1 GLN 274 HB3 -0.31 0.05 0.16 -0.04 2.02 1.88 1r1zA1 GLN 274 HG2 -0.08 0.06 -0.23 -0.04 2.40 2.11 1r1zA1 GLN 274 HG3 -0.11 -0.00 0.17 -0.04 2.39 2.41 1r1zA1 GLN 274 HE21 0.12 0.03 0.06 -0.04 6.97 7.14 1r1zA1 GLN 274 HE22 0.07 -0.08 0.08 -0.04 7.69 7.72 1r1zA1 LEU 275 H 0.10 0.55 0.16 -0.55 8.37 8.63 1r1zA1 LEU 275 HA 0.07 0.50 0.89 -0.75 4.35 5.06 1r1zA1 LEU 275 HB2 0.14 -0.11 -0.12 -0.04 1.64 1.50 1r1zA1 LEU 275 HB3 0.08 0.03 -0.07 -0.04 1.64 1.64 1r1zA1 LEU 275 HG 0.11 -0.07 -0.36 -0.04 1.64 1.28 1r1zA1 LEU 275 HD13 -0.15 -0.00 -0.22 -0.04 0.93 0.52 1r1zA1 LEU 275 HD23 0.04 -0.00 -0.40 -0.04 0.89 0.49 1r1zA1 THR 276 H -0.05 0.45 0.28 -0.55 8.28 8.41 1r1zA1 THR 276 HA -0.06 0.12 1.06 -0.75 4.39 4.76 1r1zA1 THR 276 HB -0.14 0.07 0.07 -0.04 4.32 4.27 1r1zA1 THR 276 HG23 -0.43 -0.02 -0.00 -0.04 1.22 0.73 1r1zA1 GLU 277 H -0.06 0.16 0.08 -0.55 8.60 8.24 1r1zA1 GLU 277 HA -0.05 0.03 0.19 -0.75 4.29 3.72 1r1zA1 GLU 277 HB2 -0.04 -0.02 -0.03 -0.04 2.09 1.96 1r1zA1 GLU 277 HB3 -0.13 0.20 -0.33 -0.04 1.99 1.70 1r1zA1 GLU 277 HG2 -0.07 0.06 0.07 -0.04 2.34 2.35 1r1zA1 GLU 277 HG3 -0.02 -0.03 0.08 -0.04 2.34 2.33