============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. HIS 1 0.900 8.877 29.131 0.931 -99.200 -91.000 PHE 2 1.000 16.531 24.683 5.284 -99.200 -91.000 TYR 7 0.840 13.300 20.798 10.703 -99.200 -91.000 PHE 9 1.000 14.919 14.127 6.981 -99.200 -91.000 PHE 28 1.000 18.564 18.967 21.286 -99.200 -91.000 TYR 40 0.840 19.936 27.428 38.017 -99.200 -91.000 TYR 49 0.840 23.342 18.725 19.815 -99.200 -91.000 HIS 52 0.900 29.089 26.627 24.938 -99.200 -91.000 TYR 59 0.840 26.813 34.465 40.207 -99.200 -91.000 TRP 73 1.040 18.679 44.432 43.413 -99.200 -91.000 TRP6 73 1.020 16.404 45.077 43.306 -99.200 -91.000 TRP 77 1.040 16.681 38.872 41.294 -99.200 -91.000 TRP6 77 1.020 14.556 39.903 41.127 -99.200 -91.000 PHE 78 1.000 19.497 34.270 36.200 -99.200 -91.000 TRP 79 1.040 9.992 29.373 36.465 -99.200 -91.000 TRP6 79 1.020 8.613 29.805 38.336 -99.200 -91.000 TRP 83 1.040 14.083 27.048 32.197 -99.200 -91.000 TRP6 83 1.020 12.703 28.824 31.473 -99.200 -91.000 TYR 84 0.840 18.950 23.346 24.978 -99.200 -91.000 HIS 98 0.900 16.239 38.798 35.058 -99.200 -91.000 TRP 108 1.040 6.729 44.255 45.920 -99.200 -91.000 TRP6 108 1.020 8.160 44.050 47.792 -99.200 -91.000 TYR 117 0.840 10.079 40.150 52.630 -99.200 -91.000 PHE 146 1.000 15.166 31.405 58.627 -99.200 -91.000 TYR 163 0.840 25.829 33.117 47.645 -99.200 -91.000 TYR 168 0.840 30.557 24.336 52.351 -99.200 -91.000 TYR 183 0.840 26.125 37.148 50.301 -99.200 -91.000 TYR 186 0.840 25.056 31.119 62.895 -99.200 -91.000 HIS 209 0.900 0.257 35.906 50.583 -99.200 -91.000 TYR 215 0.840 5.667 28.635 66.999 -99.200 -91.000 TYR 217 0.840 15.052 31.552 70.040 -99.200 -91.000 PHE 218 1.000 14.146 27.030 62.010 -99.200 -91.000 HIS 226 0.900 13.451 21.542 61.413 -99.200 -91.000 PHE 228 1.000 8.860 25.582 63.364 -99.200 -91.000 HIS 235 0.900 16.271 27.228 70.418 -99.200 -91.000 TYR 242 0.840 18.967 17.716 67.626 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2r1fB1 HIS 81 HA 0.05 -0.03 0.12 -0.75 4.63 4.02 2r1fB1 HIS 81 HB2 0.03 0.03 0.11 -0.04 3.26 3.38 2r1fB1 HIS 81 HB3 0.03 -0.04 0.05 -0.04 3.20 3.19 2r1fB1 HIS 81 HD2 0.02 0.05 0.04 -0.04 6.97 7.03 2r1fB1 HIS 81 HE1 0.02 -0.03 -0.02 -0.04 7.75 7.67 2r1fB1 PHE 82 H 0.17 0.10 0.08 -0.55 8.34 8.14 2r1fB1 PHE 82 HA -0.05 0.16 0.67 -0.75 4.62 4.65 2r1fB1 PHE 82 HB2 -0.07 0.00 0.03 -0.04 3.15 3.08 2r1fB1 PHE 82 HB3 -0.03 -0.06 0.13 -0.04 3.06 3.06 2r1fB1 PHE 82 HD2 -0.01 0.05 -0.02 -0.04 7.28 7.26 2r1fB1 PHE 82 HE2 0.05 -0.03 -0.06 -0.04 7.38 7.29 2r1fB1 PHE 82 HZ 0.08 -0.07 -0.04 -0.04 7.32 7.25 2r1fB1 LYS 83 H -0.15 0.47 0.32 -0.55 8.42 8.51 2r1fB1 LYS 83 HA -0.28 0.03 0.80 -0.75 4.32 4.12 2r1fB1 LYS 83 HB2 0.00 -0.07 -0.03 -0.04 1.87 1.73 2r1fB1 LYS 83 HB3 -0.04 -0.01 -0.02 -0.04 1.79 1.69 2r1fB1 LYS 83 HG2 -0.02 -0.05 -0.20 -0.04 1.46 1.16 2r1fB1 LYS 83 HG3 0.01 0.13 0.05 -0.04 1.46 1.61 2r1fB1 LYS 83 HD2 0.03 0.11 -0.04 -0.04 1.69 1.75 2r1fB1 LYS 83 HD3 0.03 -0.04 -0.17 -0.04 1.68 1.45 2r1fB1 LYS 83 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.88 2r1fB1 LYS 83 HE3 0.01 -0.03 -0.06 -0.04 2.99 2.87 2r1fB1 ALA 84 H -0.42 0.10 0.12 -0.55 8.40 7.66 2r1fB1 ALA 84 HA -0.34 0.05 0.37 -0.75 4.34 3.66 2r1fB1 ALA 84 HB3 -0.09 -0.01 0.07 -0.04 1.41 1.34 2r1fB1 GLY 85 H 0.14 0.19 0.19 -0.55 8.43 8.39 2r1fB1 GLY 85 HA2 -0.10 0.02 0.23 -0.51 4.01 3.65 2r1fB1 GLY 85 HA3 -0.30 0.19 0.64 -0.51 4.01 4.03 2r1fB1 THR 86 H -0.30 0.18 0.17 -0.55 8.28 7.78 2r1fB1 THR 86 HA -0.10 0.13 0.80 -0.75 4.39 4.46 2r1fB1 THR 86 HB -0.14 -0.00 0.27 -0.04 4.32 4.41 2r1fB1 THR 86 HG23 -0.03 0.02 -0.04 -0.04 1.22 1.12 2r1fB1 TYR 87 H 0.11 0.21 0.19 -0.55 8.29 8.26 2r1fB1 TYR 87 HA 0.06 0.24 0.89 -0.75 4.56 4.99 2r1fB1 TYR 87 HB2 0.28 -0.01 -0.10 -0.04 3.06 3.19 2r1fB1 TYR 87 HB3 0.19 0.00 -0.11 -0.04 2.98 3.02 2r1fB1 TYR 87 HD2 0.10 0.05 -0.17 -0.04 7.15 7.09 2r1fB1 TYR 87 HE2 0.03 -0.10 -0.26 -0.04 6.85 6.48 2r1fB1 ARG 88 H 0.26 0.23 0.10 -0.55 8.46 8.50 2r1fB1 ARG 88 HA 0.18 0.12 0.73 -0.75 4.34 4.61 2r1fB1 ARG 88 HB2 0.07 -0.00 -0.07 -0.04 1.90 1.85 2r1fB1 ARG 88 HB3 0.06 0.03 -0.02 -0.04 1.80 1.82 2r1fB1 ARG 88 HG2 0.10 -0.01 0.17 -0.04 1.67 1.89 2r1fB1 ARG 88 HG3 0.04 -0.00 0.03 -0.04 1.67 1.70 2r1fB1 ARG 88 HD2 0.02 -0.02 -0.06 -0.04 3.22 3.11 2r1fB1 ARG 88 HD3 0.09 0.00 0.07 -0.04 3.22 3.35 2r1fB1 PHE 89 H 0.31 0.20 0.12 -0.55 8.34 8.42 2r1fB1 PHE 89 HA 0.02 0.12 0.77 -0.75 4.62 4.78 2r1fB1 PHE 89 HB2 0.03 -0.03 0.14 -0.04 3.15 3.24 2r1fB1 PHE 89 HB3 0.02 0.10 -0.01 -0.04 3.06 3.12 2r1fB1 PHE 89 HD2 0.04 -0.04 -0.31 -0.04 7.28 6.92 2r1fB1 PHE 89 HE2 0.03 -0.02 -0.12 -0.04 7.38 7.23 2r1fB1 PHE 89 HZ -0.01 -0.00 -0.08 -0.04 7.32 7.19 2r1fB1 THR 90 H -0.03 0.16 0.11 -0.55 8.28 7.96 2r1fB1 THR 90 HA 0.04 0.09 0.45 -0.75 4.39 4.21 2r1fB1 THR 90 HB -0.00 -0.04 -0.00 -0.04 4.32 4.23 2r1fB1 THR 90 HG23 0.00 0.00 -0.01 -0.04 1.22 1.18 2r1fB1 PRO 91 HA 0.04 0.10 0.44 -0.51 4.44 4.51 2r1fB1 PRO 91 HB2 0.02 -0.00 0.08 -0.04 2.28 2.33 2r1fB1 PRO 91 HB3 0.02 0.04 0.12 -0.04 2.02 2.16 2r1fB1 PRO 91 HG2 0.01 -0.04 0.13 -0.04 2.03 2.09 2r1fB1 PRO 91 HG3 0.02 0.05 0.10 -0.04 2.03 2.16 2r1fB1 PRO 91 HD2 0.02 0.07 0.22 -0.04 3.68 3.94 2r1fB1 PRO 91 HD3 0.03 0.16 0.18 -0.04 3.65 3.98 2r1fB1 GLN 92 H 0.01 0.11 -0.03 -0.55 8.47 8.00 2r1fB1 GLN 92 HA 0.01 0.26 0.74 -0.75 4.36 4.61 2r1fB1 GLN 92 HB2 -0.00 0.02 0.09 -0.04 2.15 2.21 2r1fB1 GLN 92 HB3 0.00 0.02 0.03 -0.04 2.02 2.03 2r1fB1 GLN 92 HG2 0.00 -0.03 0.10 -0.04 2.40 2.42 2r1fB1 GLN 92 HG3 -0.00 0.01 0.05 -0.04 2.39 2.41 2r1fB1 GLN 92 HE21 0.00 0.00 0.01 -0.04 6.97 6.94 2r1fB1 GLN 92 HE22 0.00 0.00 0.02 -0.04 7.69 7.68 2r1fB1 THR 94 HA -0.03 -0.00 0.15 -0.75 4.39 3.75 2r1fB1 THR 94 HB -0.03 -0.13 0.13 -0.04 4.32 4.25 2r1fB1 THR 94 HG23 -0.02 0.04 0.09 -0.04 1.22 1.28 2r1fB1 VAL 95 H -0.03 0.10 0.12 -0.55 8.24 7.88 2r1fB1 VAL 95 HA -0.04 0.15 0.53 -0.75 4.13 4.01 2r1fB1 VAL 95 HB -0.02 -0.06 0.09 -0.04 2.12 2.09 2r1fB1 VAL 95 HG13 -0.02 0.02 -0.00 -0.04 0.97 0.92 2r1fB1 VAL 95 HG23 -0.01 0.00 0.07 -0.04 0.95 0.97 2r1fB1 ARG 96 H -0.03 -0.01 -0.08 -0.55 8.46 7.79 2r1fB1 ARG 96 HA -0.03 0.08 0.38 -0.75 4.34 4.01 2r1fB1 ARG 96 HB2 -0.02 -0.05 0.10 -0.04 1.90 1.88 2r1fB1 ARG 96 HB3 -0.03 0.01 -0.00 -0.04 1.80 1.74 2r1fB1 ARG 96 HG2 -0.02 0.03 -0.06 -0.04 1.67 1.57 2r1fB1 ARG 96 HG3 -0.02 0.01 0.03 -0.04 1.67 1.64 2r1fB1 ARG 96 HD2 -0.02 -0.03 0.01 -0.04 3.22 3.14 2r1fB1 ARG 96 HD3 -0.02 0.01 -0.03 -0.04 3.22 3.14 2r1fB1 GLU 97 H -0.06 0.07 -0.34 -0.55 8.60 7.72 2r1fB1 GLU 97 HA -0.07 0.03 0.33 -0.75 4.29 3.83 2r1fB1 GLU 97 HB2 -0.09 0.27 0.10 -0.04 2.09 2.33 2r1fB1 GLU 97 HB3 -0.10 -0.02 0.10 -0.04 1.99 1.92 2r1fB1 GLU 97 HG2 -0.05 -0.02 0.01 -0.04 2.34 2.23 2r1fB1 GLU 97 HG3 -0.04 -0.10 -0.02 -0.04 2.34 2.13 2r1fB1 LEU 99 HA -0.06 -0.08 0.29 -0.75 4.35 3.75 2r1fB1 LEU 99 HB2 -0.04 0.06 0.02 -0.04 1.64 1.64 2r1fB1 LEU 99 HB3 -0.04 -0.04 -0.02 -0.04 1.64 1.50 2r1fB1 LEU 99 HG -0.04 0.31 0.09 -0.04 1.64 1.96 2r1fB1 LEU 99 HD13 -0.03 -0.03 -0.03 -0.04 0.93 0.80 2r1fB1 LEU 99 HD23 -0.05 -0.03 0.06 -0.04 0.89 0.83 2r1fB1 LYS 100 H -0.07 0.41 -1.12 -0.55 8.42 7.10 2r1fB1 LYS 100 HA -0.03 0.04 0.49 -0.75 4.32 4.07 2r1fB1 LYS 100 HB2 -0.05 0.20 0.14 -0.04 1.87 2.12 2r1fB1 LYS 100 HB3 -0.05 0.00 0.03 -0.04 1.79 1.73 2r1fB1 LYS 100 HG2 -0.02 -0.04 0.01 -0.04 1.46 1.37 2r1fB1 LYS 100 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.44 2r1fB1 LYS 100 HD2 -0.02 0.11 -0.04 -0.04 1.69 1.70 2r1fB1 LYS 100 HD3 -0.02 -0.05 -0.02 -0.04 1.68 1.55 2r1fB1 LYS 100 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.90 2r1fB1 LYS 100 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 2r1fB1 LEU 101 H -0.13 0.61 0.39 -0.55 8.37 8.71 2r1fB1 LEU 101 HA -0.10 0.02 0.53 -0.75 4.35 4.05 2r1fB1 LEU 101 HB2 -0.15 0.07 0.15 -0.04 1.64 1.67 2r1fB1 LEU 101 HB3 -0.25 0.02 0.03 -0.04 1.64 1.40 2r1fB1 LEU 101 HG -0.32 -0.03 -0.23 -0.04 1.64 1.02 2r1fB1 LEU 101 HD13 0.06 -0.03 0.08 -0.04 0.93 1.00 2r1fB1 LEU 101 HD23 -0.14 -0.03 -0.13 -0.04 0.89 0.55 2r1fB1 LEU 102 H -0.18 0.18 -0.25 -0.55 8.37 7.58 2r1fB1 LEU 102 HA -0.65 0.10 0.34 -0.75 4.35 3.38 2r1fB1 LEU 102 HB2 -0.04 0.03 0.05 -0.04 1.64 1.64 2r1fB1 LEU 102 HB3 0.20 0.00 0.03 -0.04 1.64 1.83 2r1fB1 LEU 102 HG 0.37 0.00 -0.00 -0.04 1.64 1.97 2r1fB1 LEU 102 HD13 -0.05 0.00 -0.13 -0.04 0.93 0.71 2r1fB1 LEU 102 HD23 0.02 0.00 -0.02 -0.04 0.89 0.84 2r1fB1 GLU 103 H -0.08 0.17 -0.72 -0.55 8.60 7.43 2r1fB1 GLU 103 HA 0.02 0.05 1.00 -0.75 4.29 4.60 2r1fB1 GLU 103 HB2 0.01 0.09 0.09 -0.04 2.09 2.23 2r1fB1 GLU 103 HB3 0.08 -0.04 0.07 -0.04 1.99 2.06 2r1fB1 GLU 103 HG2 0.00 0.16 -0.02 -0.04 2.34 2.44 2r1fB1 GLU 103 HG3 0.00 -0.02 -0.20 -0.04 2.34 2.07 2r1fB1 SER 104 H -0.04 0.23 0.01 -0.55 8.46 8.11 2r1fB1 SER 104 HA 0.03 0.05 0.49 -0.75 4.49 4.31 2r1fB1 SER 104 HB2 0.04 -0.07 0.10 -0.04 3.95 3.98 2r1fB1 SER 104 HB3 0.00 0.13 0.19 -0.04 3.93 4.21 2r1fB1 GLY 105 H 0.17 0.24 -0.17 -0.55 8.43 8.12 2r1fB1 GLY 105 HA2 0.22 0.08 0.14 -0.51 4.01 3.95 2r1fB1 GLY 105 HA3 0.08 0.13 0.51 -0.51 4.01 4.23 2r1fB1 LYS 106 H 0.18 0.05 -0.32 -0.55 8.42 7.77 2r1fB1 LYS 106 HA 0.04 0.09 0.49 -0.75 4.32 4.19 2r1fB1 LYS 106 HB2 0.09 -0.05 0.10 -0.04 1.87 1.97 2r1fB1 LYS 106 HB3 0.06 0.00 0.14 -0.04 1.79 1.95 2r1fB1 LYS 106 HG2 0.03 -0.04 0.00 -0.04 1.46 1.41 2r1fB1 LYS 106 HG3 0.02 0.01 -0.00 -0.04 1.46 1.45 2r1fB1 LYS 106 HD2 0.02 -0.03 -0.05 -0.04 1.69 1.59 2r1fB1 LYS 106 HD3 0.04 0.03 -0.26 -0.04 1.68 1.45 2r1fB1 LYS 106 HE2 0.03 0.16 -0.05 -0.04 2.99 3.09 2r1fB1 LYS 106 HE3 0.04 -0.06 -0.06 -0.04 2.99 2.87 2r1fB1 GLU 107 H -0.04 0.33 0.22 -0.55 8.60 8.56 2r1fB1 GLU 107 HA -0.33 0.18 0.42 -0.75 4.29 3.80 2r1fB1 GLU 107 HB2 -0.11 -0.01 0.07 -0.04 2.09 2.00 2r1fB1 GLU 107 HB3 -0.20 0.03 0.19 -0.04 1.99 1.97 2r1fB1 GLU 107 HG2 -0.57 -0.05 -0.10 -0.04 2.34 1.57 2r1fB1 GLU 107 HG3 -0.15 0.22 0.02 -0.04 2.34 2.39 2r1fB1 ALA 108 H -0.21 0.44 0.29 -0.55 8.40 8.37 2r1fB1 ALA 108 HA -0.18 0.07 0.73 -0.75 4.34 4.21 2r1fB1 ALA 108 HB3 -0.27 -0.02 0.04 -0.04 1.41 1.11 2r1fB1 GLN 109 H -0.26 0.13 0.13 -0.55 8.47 7.92 2r1fB1 GLN 109 HA -0.28 0.28 0.97 -0.75 4.36 4.58 2r1fB1 GLN 109 HB2 -0.11 -0.10 0.01 -0.04 2.15 1.90 2r1fB1 GLN 109 HB3 -0.08 0.16 -0.13 -0.04 2.02 1.93 2r1fB1 GLN 109 HG2 -0.05 0.02 -0.28 -0.04 2.40 2.05 2r1fB1 GLN 109 HG3 -0.08 0.02 -0.30 -0.04 2.39 1.99 2r1fB1 GLN 109 HE21 0.00 -0.05 -0.05 -0.04 6.97 6.84 2r1fB1 GLN 109 HE22 -0.03 -0.02 -0.06 -0.04 7.69 7.53 2r1fB1 PHE 110 H -0.26 0.96 0.33 -0.55 8.34 8.82 2r1fB1 PHE 110 HA -0.15 0.06 0.71 -0.75 4.62 4.48 2r1fB1 PHE 110 HB2 -1.47 0.08 0.04 -0.04 3.15 1.77 2r1fB1 PHE 110 HB3 -0.31 0.03 0.01 -0.04 3.06 2.75 2r1fB1 PHE 110 HD2 -0.16 0.10 -0.04 -0.04 7.28 7.14 2r1fB1 PHE 110 HE2 0.03 -0.12 -0.01 -0.04 7.38 7.23 2r1fB1 PHE 110 HZ -0.19 -0.08 -0.05 -0.04 7.32 6.96 2r1fB1 PRO 111 HA 0.15 0.28 0.67 -0.51 4.44 5.02 2r1fB1 PRO 111 HB2 0.09 -0.08 -0.06 -0.04 2.28 2.20 2r1fB1 PRO 111 HB3 0.06 0.00 -0.01 -0.04 2.02 2.03 2r1fB1 PRO 111 HG2 0.09 -0.01 0.08 -0.04 2.03 2.15 2r1fB1 PRO 111 HG3 0.05 0.00 0.06 -0.04 2.03 2.10 2r1fB1 PRO 111 HD2 0.17 0.07 0.22 -0.04 3.68 4.09 2r1fB1 PRO 111 HD3 0.04 0.15 0.24 -0.04 3.65 4.04 2r1fB1 LEU 112 H 0.27 0.46 0.10 -0.55 8.37 8.66 2r1fB1 LEU 112 HA 0.18 0.10 0.52 -0.75 4.35 4.39 2r1fB1 LEU 112 HB2 0.31 0.12 -0.07 -0.04 1.64 1.96 2r1fB1 LEU 112 HB3 0.27 -0.01 0.15 -0.04 1.64 2.01 2r1fB1 LEU 112 HG 0.05 -0.03 -0.28 -0.04 1.64 1.34 2r1fB1 LEU 112 HD13 0.01 -0.01 -0.13 -0.04 0.93 0.76 2r1fB1 LEU 112 HD23 -0.11 -0.02 -0.09 -0.04 0.89 0.64 2r1fB1 ARG 113 H 0.10 0.19 -0.01 -0.55 8.46 8.18 2r1fB1 ARG 113 HA 0.08 0.09 0.72 -0.75 4.34 4.49 2r1fB1 ARG 113 HB2 0.05 -0.00 0.05 -0.04 1.90 1.95 2r1fB1 ARG 113 HB3 0.04 -0.01 -0.00 -0.04 1.80 1.78 2r1fB1 ARG 113 HG2 0.07 -0.01 0.06 -0.04 1.67 1.75 2r1fB1 ARG 113 HG3 0.05 0.02 0.02 -0.04 1.67 1.71 2r1fB1 ARG 113 HD2 0.03 -0.01 -0.02 -0.04 3.22 3.18 2r1fB1 ARG 113 HD3 0.06 -0.04 -0.07 -0.04 3.22 3.12 2r1fB1 LEU 114 H 0.12 0.73 0.38 -0.55 8.37 9.06 2r1fB1 LEU 114 HA -0.16 0.10 0.84 -0.75 4.35 4.38 2r1fB1 LEU 114 HB2 -0.01 -0.04 0.27 -0.04 1.64 1.81 2r1fB1 LEU 114 HB3 -1.17 -0.01 -0.01 -0.04 1.64 0.42 2r1fB1 LEU 114 HG -0.02 0.11 -0.08 -0.04 1.64 1.60 2r1fB1 LEU 114 HD13 -0.56 -0.00 -0.05 -0.04 0.93 0.27 2r1fB1 LEU 114 HD23 -0.27 0.01 -0.14 -0.04 0.89 0.45 2r1fB1 VAL 115 H 0.16 0.20 0.04 -0.55 8.24 8.08 2r1fB1 VAL 115 HA 0.02 0.04 0.38 -0.75 4.13 3.81 2r1fB1 VAL 115 HB 0.10 0.02 0.01 -0.04 2.12 2.21 2r1fB1 VAL 115 HG13 0.03 0.06 -0.06 -0.04 0.97 0.96 2r1fB1 VAL 115 HG23 0.04 0.02 -0.18 -0.04 0.95 0.80 2r1fB1 GLU 116 H -0.01 0.07 0.11 -0.55 8.60 8.22 2r1fB1 GLU 116 HA 0.04 0.11 0.44 -0.75 4.29 4.13 2r1fB1 GLU 116 HB2 -0.06 -0.02 -0.04 -0.04 2.09 1.93 2r1fB1 GLU 116 HB3 -0.12 0.04 0.04 -0.04 1.99 1.91 2r1fB1 GLU 116 HG2 -0.04 -0.03 0.11 -0.04 2.34 2.34 2r1fB1 GLU 116 HG3 -0.03 0.06 -0.07 -0.04 2.34 2.26 2r1fB1 GLY 117 H 0.00 0.69 0.23 -0.55 8.43 8.80 2r1fB1 GLY 117 HA2 -0.01 0.01 0.15 -0.51 4.01 3.65 2r1fB1 GLY 117 HA3 0.00 0.18 0.55 -0.51 4.01 4.24 2r1fB1 ARG 119 HA -0.10 -0.06 0.16 -0.75 4.34 3.58 2r1fB1 ARG 119 HB2 -0.01 -0.13 0.06 -0.04 1.90 1.78 2r1fB1 ARG 119 HB3 0.13 -0.13 0.11 -0.04 1.80 1.86 2r1fB1 ARG 119 HG2 0.13 0.20 0.11 -0.04 1.67 2.07 2r1fB1 ARG 119 HG3 0.02 0.07 0.27 -0.04 1.67 1.98 2r1fB1 ARG 119 HD2 -0.00 -0.08 0.04 -0.04 3.22 3.14 2r1fB1 ARG 119 HD3 0.11 -0.03 0.05 -0.04 3.22 3.30 2r1fB1 LEU 120 H -0.02 0.14 0.07 -0.55 8.37 8.01 2r1fB1 LEU 120 HA -0.44 0.15 0.55 -0.75 4.35 3.85 2r1fB1 LEU 120 HB2 -0.21 0.03 0.03 -0.04 1.64 1.45 2r1fB1 LEU 120 HB3 -0.44 -0.03 0.05 -0.04 1.64 1.18 2r1fB1 LEU 120 HG -0.47 -0.01 -0.26 -0.04 1.64 0.85 2r1fB1 LEU 120 HD13 -0.83 0.01 -0.04 -0.04 0.93 0.03 2r1fB1 LEU 120 HD23 -0.63 0.01 -0.13 -0.04 0.89 0.10 2r1fB1 SER 121 H 0.16 0.13 -0.12 -0.55 8.46 8.08 2r1fB1 SER 121 HA 0.06 0.09 0.39 -0.75 4.49 4.28 2r1fB1 SER 121 HB2 0.07 0.05 0.05 -0.04 3.95 4.07 2r1fB1 SER 121 HB3 0.30 -0.02 0.08 -0.04 3.93 4.24 2r1fB1 ASP 122 H -0.08 0.17 -0.45 -0.55 8.40 7.49 2r1fB1 ASP 122 HA 0.01 0.07 0.60 -0.75 4.63 4.56 2r1fB1 ASP 122 HB2 -0.13 0.33 0.13 -0.04 2.71 3.00 2r1fB1 ASP 122 HB3 0.04 -0.03 -0.01 -0.04 2.70 2.67 2r1fB1 TYR 123 H -0.12 0.37 -0.08 -0.55 8.29 7.90 2r1fB1 TYR 123 HA -0.05 0.07 0.39 -0.75 4.56 4.22 2r1fB1 TYR 123 HB2 -0.21 0.07 0.16 -0.04 3.06 3.03 2r1fB1 TYR 123 HB3 -0.17 -0.02 0.01 -0.04 2.98 2.76 2r1fB1 TYR 123 HD2 -0.13 -0.06 -0.08 -0.04 7.15 6.85 2r1fB1 TYR 123 HE2 0.05 0.03 -0.10 -0.04 6.85 6.78 2r1fB1 LEU 124 H -0.01 0.47 -0.23 -0.55 8.37 8.05 2r1fB1 LEU 124 HA -0.05 0.05 0.49 -0.75 4.35 4.09 2r1fB1 LEU 124 HB2 -0.02 0.07 0.07 -0.04 1.64 1.71 2r1fB1 LEU 124 HB3 -0.04 -0.06 -0.01 -0.04 1.64 1.50 2r1fB1 LEU 124 HG -0.16 0.12 -0.06 -0.04 1.64 1.49 2r1fB1 LEU 124 HD13 -0.11 -0.04 -0.14 -0.04 0.93 0.60 2r1fB1 LEU 124 HD23 -0.12 -0.01 -0.07 -0.04 0.89 0.65 2r1fB1 LYS 125 H 0.01 0.35 -0.31 -0.55 8.42 7.92 2r1fB1 LYS 125 HA -0.02 0.04 0.62 -0.75 4.32 4.21 2r1fB1 LYS 125 HB2 0.00 0.12 0.16 -0.04 1.87 2.11 2r1fB1 LYS 125 HB3 0.01 0.10 0.07 -0.04 1.79 1.93 2r1fB1 LYS 125 HG2 -0.00 0.00 -0.02 -0.04 1.46 1.40 2r1fB1 LYS 125 HG3 -0.01 -0.05 0.07 -0.04 1.46 1.43 2r1fB1 LYS 125 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.61 2r1fB1 LYS 125 HD3 -0.00 0.02 0.01 -0.04 1.68 1.67 2r1fB1 LYS 125 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 2r1fB1 LYS 125 HE3 0.01 0.04 -0.02 -0.04 2.99 2.98 2r1fB1 GLN 126 H 0.03 0.39 -0.20 -0.55 8.47 8.15 2r1fB1 GLN 126 HA 0.02 0.05 0.46 -0.75 4.36 4.14 2r1fB1 GLN 126 HB2 0.04 0.13 0.12 -0.04 2.15 2.40 2r1fB1 GLN 126 HB3 0.03 -0.01 -0.04 -0.04 2.02 1.95 2r1fB1 GLN 126 HG2 0.05 -0.04 0.02 -0.04 2.40 2.38 2r1fB1 GLN 126 HG3 0.08 0.18 0.05 -0.04 2.39 2.65 2r1fB1 GLN 126 HE21 0.05 0.60 0.11 -0.04 6.97 7.69 2r1fB1 GLN 126 HE22 0.05 -0.09 -0.02 -0.04 7.69 7.59 2r1fB1 LEU 127 H -0.01 0.30 -0.30 -0.55 8.37 7.81 2r1fB1 LEU 127 HA -0.05 0.09 0.39 -0.75 4.35 4.03 2r1fB1 LEU 127 HB2 -0.04 0.06 0.12 -0.04 1.64 1.74 2r1fB1 LEU 127 HB3 -0.03 -0.08 -0.06 -0.04 1.64 1.44 2r1fB1 LEU 127 HG -0.09 0.11 0.01 -0.04 1.64 1.63 2r1fB1 LEU 127 HD13 -0.12 -0.05 -0.05 -0.04 0.93 0.67 2r1fB1 LEU 127 HD23 -0.18 -0.01 -0.04 -0.04 0.89 0.62 2r1fB1 ARG 128 H -0.02 0.29 -0.30 -0.55 8.46 7.88 2r1fB1 ARG 128 HA -0.11 0.02 0.47 -0.75 4.34 3.96 2r1fB1 ARG 128 HB2 -0.06 0.12 0.13 -0.04 1.90 2.05 2r1fB1 ARG 128 HB3 -0.13 -0.04 0.02 -0.04 1.80 1.61 2r1fB1 ARG 128 HG2 -0.07 0.06 0.05 -0.04 1.67 1.67 2r1fB1 ARG 128 HG3 -0.08 -0.06 0.02 -0.04 1.67 1.51 2r1fB1 ARG 128 HD2 -0.19 -0.03 -0.00 -0.04 3.22 2.96 2r1fB1 ARG 128 HD3 -0.45 0.04 0.05 -0.04 3.22 2.82 2r1fB1 GLU 129 H -0.01 0.26 -0.41 -0.55 8.60 7.90 2r1fB1 GLU 129 HA -0.02 0.08 0.62 -0.75 4.29 4.22 2r1fB1 GLU 129 HB2 -0.00 0.08 0.09 -0.04 2.09 2.22 2r1fB1 GLU 129 HB3 -0.01 -0.07 0.08 -0.04 1.99 1.95 2r1fB1 GLU 129 HG2 -0.02 -0.05 -0.02 -0.04 2.34 2.22 2r1fB1 GLU 129 HG3 -0.03 -0.03 -0.09 -0.04 2.34 2.16 2r1fB1 ALA 130 H 0.01 0.16 -0.38 -0.55 8.40 7.65 2r1fB1 ALA 130 HA 0.01 0.05 0.45 -0.75 4.34 4.09 2r1fB1 ALA 130 HB3 0.01 0.04 0.01 -0.04 1.41 1.43 2r1fB1 PRO 131 HA -0.41 0.01 0.57 -0.51 4.44 4.09 2r1fB1 PRO 131 HB2 -0.68 0.02 0.00 -0.04 2.28 1.57 2r1fB1 PRO 131 HB3 -0.74 -0.03 0.08 -0.04 2.02 1.30 2r1fB1 PRO 131 HG2 -0.07 0.02 0.09 -0.04 2.03 2.02 2r1fB1 PRO 131 HG3 -0.14 0.04 0.09 -0.04 2.03 1.98 2r1fB1 PRO 131 HD2 0.05 0.14 0.18 -0.04 3.68 4.01 2r1fB1 PRO 131 HD3 -0.01 0.15 0.24 -0.04 3.65 3.99 2r1fB1 TYR 132 H -0.42 0.12 0.16 -0.55 8.29 7.60 2r1fB1 TYR 132 HA -0.10 0.00 0.32 -0.75 4.56 4.03 2r1fB1 TYR 132 HB2 -0.31 0.15 0.13 -0.04 3.06 2.98 2r1fB1 TYR 132 HB3 -0.13 -0.14 0.16 -0.04 2.98 2.83 2r1fB1 TYR 132 HD2 -0.82 0.08 -0.09 -0.04 7.15 6.27 2r1fB1 TYR 132 HE2 -0.11 0.02 -0.03 -0.04 6.85 6.69 2r1fB1 ILE 133 H -0.14 0.23 -0.07 -0.55 8.25 7.72 2r1fB1 ILE 133 HA -0.13 0.31 0.80 -0.75 4.18 4.41 2r1fB1 ILE 133 HB -0.14 0.14 -0.01 -0.04 1.89 1.84 2r1fB1 ILE 133 HG12 -0.18 0.09 -0.54 -0.04 1.49 0.83 2r1fB1 ILE 133 HG13 -0.20 0.03 -0.14 -0.04 1.21 0.85 2r1fB1 ILE 133 HG23 -0.20 -0.05 -0.29 -0.04 0.93 0.36 2r1fB1 ILE 133 HD13 -0.61 -0.00 -0.13 -0.04 0.88 0.10 2r1fB1 LYS 134 H -0.14 0.56 -0.13 -0.55 8.42 8.16 2r1fB1 LYS 134 HA -0.23 0.09 0.65 -0.75 4.32 4.08 2r1fB1 LYS 134 HB2 -0.06 0.13 -0.17 -0.04 1.87 1.73 2r1fB1 LYS 134 HB3 -0.07 -0.16 -0.04 -0.04 1.79 1.48 2r1fB1 LYS 134 HG2 -0.05 -0.00 -0.10 -0.04 1.46 1.27 2r1fB1 LYS 134 HG3 -0.04 0.02 -0.04 -0.04 1.46 1.37 2r1fB1 LYS 134 HD2 -0.02 -0.10 -0.10 -0.04 1.69 1.43 2r1fB1 LYS 134 HD3 -0.01 0.01 -0.06 -0.04 1.68 1.57 2r1fB1 LYS 134 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.95 2r1fB1 LYS 134 HE3 -0.02 0.17 -0.02 -0.04 2.99 3.09 2r1fB1 HIS 135 H -0.22 0.24 0.12 -0.55 8.41 8.00 2r1fB1 HIS 135 HA -0.04 -0.03 0.50 -0.75 4.63 4.31 2r1fB1 HIS 135 HB2 -0.02 0.01 0.21 -0.04 3.26 3.42 2r1fB1 HIS 135 HB3 -0.03 0.01 0.04 -0.04 3.20 3.18 2r1fB1 HIS 135 HD2 -0.02 -0.08 0.10 -0.04 6.97 6.93 2r1fB1 HIS 135 HE1 -0.06 0.27 0.07 -0.04 7.75 7.99 2r1fB1 THR 136 H 0.01 0.08 0.25 -0.55 8.28 8.08 2r1fB1 THR 136 HA 0.02 0.27 0.77 -0.75 4.39 4.69 2r1fB1 THR 136 HB -0.00 0.03 0.15 -0.04 4.32 4.46 2r1fB1 THR 136 HG23 -0.01 0.03 -0.12 -0.04 1.22 1.08 2r1fB1 LEU 137 H 0.03 0.06 -0.14 -0.55 8.37 7.77 2r1fB1 LEU 137 HA 0.00 0.11 0.81 -0.75 4.35 4.51 2r1fB1 LEU 137 HB2 0.00 0.00 -0.00 -0.04 1.64 1.60 2r1fB1 LEU 137 HB3 -0.01 0.17 -0.07 -0.04 1.64 1.70 2r1fB1 LEU 137 HG -0.01 -0.15 -0.10 -0.04 1.64 1.34 2r1fB1 LEU 137 HD13 -0.03 0.02 -0.09 -0.04 0.93 0.78 2r1fB1 LEU 137 HD23 -0.02 0.02 -0.09 -0.04 0.89 0.77 2r1fB1 SER 138 H 0.00 0.12 0.14 -0.55 8.46 8.17 2r1fB1 SER 138 HA 0.00 0.13 0.36 -0.75 4.49 4.23 2r1fB1 SER 138 HB2 -0.00 0.00 -0.01 -0.04 3.95 3.90 2r1fB1 SER 138 HB3 0.00 0.05 0.08 -0.04 3.93 4.02 2r1fB1 ASP 139 H -0.00 0.10 0.03 -0.55 8.40 7.98 2r1fB1 ASP 139 HA -0.01 0.25 0.26 -0.75 4.63 4.37 2r1fB1 ASP 139 HB2 -0.00 -0.09 0.15 -0.04 2.71 2.72 2r1fB1 ASP 139 HB3 -0.00 0.19 0.10 -0.04 2.70 2.95 2r1fB1 ASP 140 H -0.00 0.20 0.05 -0.55 8.40 8.10 2r1fB1 ASP 140 HA -0.00 0.21 0.60 -0.75 4.63 4.68 2r1fB1 ASP 140 HB2 0.00 0.01 0.05 -0.04 2.71 2.73 2r1fB1 ASP 140 HB3 0.01 -0.00 0.11 -0.04 2.70 2.77 2r1fB1 LYS 141 H 0.03 0.02 -0.42 -0.55 8.42 7.50 2r1fB1 LYS 141 HA 0.11 0.15 0.54 -0.75 4.32 4.36 2r1fB1 LYS 141 HB2 0.04 -0.08 0.02 -0.04 1.87 1.81 2r1fB1 LYS 141 HB3 0.06 -0.03 0.07 -0.04 1.79 1.85 2r1fB1 LYS 141 HG2 0.02 0.06 -0.01 -0.04 1.46 1.50 2r1fB1 LYS 141 HG3 0.02 -0.01 -0.00 -0.04 1.46 1.43 2r1fB1 LYS 141 HD2 0.01 0.02 0.02 -0.04 1.69 1.70 2r1fB1 LYS 141 HD3 0.01 0.07 0.00 -0.04 1.68 1.72 2r1fB1 LYS 141 HE2 0.02 -0.11 -0.02 -0.04 2.99 2.84 2r1fB1 LYS 141 HE3 0.01 0.06 -0.01 -0.04 2.99 3.01 2r1fB1 TYR 142 H 0.30 0.21 0.16 -0.55 8.29 8.41 2r1fB1 TYR 142 HA 0.03 0.13 0.33 -0.75 4.56 4.30 2r1fB1 TYR 142 HB2 0.04 -0.00 0.15 -0.04 3.06 3.21 2r1fB1 TYR 142 HB3 0.07 0.08 -0.03 -0.04 2.98 3.06 2r1fB1 TYR 142 HD2 0.07 0.01 0.00 -0.04 7.15 7.19 2r1fB1 TYR 142 HE2 0.07 0.01 -0.02 -0.04 6.85 6.87 2r1fB1 ALA 143 H 0.13 0.10 -0.13 -0.55 8.40 7.95 2r1fB1 ALA 143 HA 0.07 0.17 0.43 -0.75 4.34 4.26 2r1fB1 ALA 143 HB3 0.05 0.03 0.03 -0.04 1.41 1.48 2r1fB1 THR 144 H 0.05 0.11 -0.34 -0.55 8.28 7.54 2r1fB1 THR 144 HA 0.01 0.08 0.52 -0.75 4.39 4.25 2r1fB1 THR 144 HB 0.02 0.27 0.00 -0.04 4.32 4.56 2r1fB1 THR 144 HG23 0.00 -0.04 0.06 -0.04 1.22 1.20 2r1fB1 VAL 145 H 0.02 0.32 -0.29 -0.55 8.24 7.75 2r1fB1 VAL 145 HA -0.01 0.05 0.46 -0.75 4.13 3.87 2r1fB1 VAL 145 HB -0.05 0.12 0.09 -0.04 2.12 2.24 2r1fB1 VAL 145 HG13 -0.04 0.00 -0.13 -0.04 0.97 0.76 2r1fB1 VAL 145 HG23 -0.07 0.04 -0.10 -0.04 0.95 0.78 2r1fB1 ALA 146 H 0.03 0.40 -0.17 -0.55 8.40 8.11 2r1fB1 ALA 146 HA -0.03 0.10 0.43 -0.75 4.34 4.09 2r1fB1 ALA 146 HB3 0.01 0.03 0.07 -0.04 1.41 1.47 2r1fB1 GLN 147 H -0.00 0.29 -0.34 -0.55 8.47 7.87 2r1fB1 GLN 147 HA -0.02 0.00 0.56 -0.75 4.36 4.14 2r1fB1 GLN 147 HB2 -0.01 0.00 0.13 -0.04 2.15 2.23 2r1fB1 GLN 147 HB3 -0.00 0.00 0.25 -0.04 2.02 2.23 2r1fB1 GLN 147 HG2 -0.01 0.00 -0.12 -0.04 2.40 2.22 2r1fB1 GLN 147 HG3 -0.01 0.00 0.01 -0.04 2.39 2.35 2r1fB1 GLN 147 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 2r1fB1 GLN 147 HE22 -0.01 0.01 -0.14 -0.04 7.69 7.50 2r1fB1 ALA 148 H -0.01 0.53 -0.07 -0.55 8.40 8.30 2r1fB1 ALA 148 HA -0.02 0.06 0.37 -0.75 4.34 4.00 2r1fB1 ALA 148 HB3 -0.01 -0.00 0.09 -0.04 1.41 1.44 2r1fB1 LEU 149 H -0.03 0.23 -0.46 -0.55 8.37 7.57 2r1fB1 LEU 149 HA -0.03 0.11 0.63 -0.75 4.35 4.31 2r1fB1 LEU 149 HB2 -0.05 0.18 0.09 -0.04 1.64 1.82 2r1fB1 LEU 149 HB3 -0.16 -0.02 -0.09 -0.04 1.64 1.33 2r1fB1 LEU 149 HG 0.01 -0.04 -0.08 -0.04 1.64 1.49 2r1fB1 LEU 149 HD13 0.14 0.00 -0.12 -0.04 0.93 0.92 2r1fB1 LEU 149 HD23 -0.09 0.01 -0.05 -0.04 0.89 0.71 2r1fB1 GLU 150 H -0.05 0.22 -0.53 -0.55 8.60 7.70 2r1fB1 GLU 150 HA -0.05 0.04 0.31 -0.75 4.29 3.84 2r1fB1 GLU 150 HB2 -0.04 0.13 0.07 -0.04 2.09 2.21 2r1fB1 GLU 150 HB3 -0.05 -0.07 0.13 -0.04 1.99 1.96 2r1fB1 GLU 150 HG2 -0.03 -0.03 0.01 -0.04 2.34 2.25 2r1fB1 GLU 150 HG3 -0.03 0.06 -0.23 -0.04 2.34 2.11 2r1fB1 LEU 151 H -0.10 0.41 -0.00 -0.55 8.37 8.13 2r1fB1 LEU 151 HA -0.16 0.12 0.49 -0.75 4.35 4.05 2r1fB1 LEU 151 HB2 -0.12 -0.08 -0.10 -0.04 1.64 1.29 2r1fB1 LEU 151 HB3 -0.20 -0.01 -0.18 -0.04 1.64 1.21 2r1fB1 LEU 151 HG -0.18 -0.03 -0.08 -0.04 1.64 1.31 2r1fB1 LEU 151 HD13 -0.14 0.02 -0.09 -0.04 0.93 0.67 2r1fB1 LEU 151 HD23 -0.58 0.04 -0.09 -0.04 0.89 0.22 2r1fB1 GLU 152 H -0.17 0.17 0.13 -0.55 8.60 8.19 2r1fB1 GLU 152 HA -0.15 0.12 0.42 -0.75 4.29 3.92 2r1fB1 GLU 152 HB2 -0.28 -0.07 0.12 -0.04 2.09 1.82 2r1fB1 GLU 152 HB3 -0.21 0.00 0.04 -0.04 1.99 1.78 2r1fB1 GLU 152 HG2 -0.13 -0.00 0.05 -0.04 2.34 2.22 2r1fB1 GLU 152 HG3 -0.11 0.08 0.05 -0.04 2.34 2.32 2r1fB1 ASN 153 H -0.35 0.13 -0.07 -0.55 8.53 7.70 2r1fB1 ASN 153 HA -0.30 0.00 0.85 -0.75 4.76 4.56 2r1fB1 ASN 153 HB2 -0.98 0.00 0.03 -0.04 2.88 1.89 2r1fB1 ASN 153 HB3 -0.93 0.00 0.17 -0.04 2.79 1.99 2r1fB1 ASN 153 HD21 -0.43 0.03 -0.00 -0.04 7.03 6.60 2r1fB1 ASN 153 HD22 -1.35 0.00 0.00 -0.04 7.74 6.36 2r1fB1 PRO 154 HA -0.04 0.14 0.36 -0.51 4.44 4.39 2r1fB1 PRO 154 HB2 0.00 0.00 -0.08 -0.04 2.28 2.16 2r1fB1 PRO 154 HB3 -0.02 0.00 0.01 -0.04 2.02 1.98 2r1fB1 PRO 154 HG2 -0.05 0.03 -0.01 -0.04 2.03 1.96 2r1fB1 PRO 154 HG3 -0.07 0.23 -0.08 -0.04 2.03 2.07 2r1fB1 PRO 154 HD2 -0.09 0.06 0.11 -0.04 3.68 3.72 2r1fB1 PRO 154 HD3 -0.14 0.42 -0.03 -0.04 3.65 3.85 2r1fB1 GLU 155 H 0.01 0.05 -0.39 -0.55 8.60 7.73 2r1fB1 GLU 155 HA 0.16 0.13 0.67 -0.75 4.29 4.50 2r1fB1 GLU 155 HB2 0.23 0.01 -0.05 -0.04 2.09 2.24 2r1fB1 GLU 155 HB3 0.18 0.06 0.05 -0.04 1.99 2.24 2r1fB1 GLU 155 HG2 0.04 -0.09 -0.10 -0.04 2.34 2.15 2r1fB1 GLU 155 HG3 0.05 0.04 -0.02 -0.04 2.34 2.38 2r1fB1 TRP 156 H 0.20 0.17 -0.36 -0.55 7.97 7.43 2r1fB1 TRP 156 HA 0.08 0.13 0.62 -0.75 4.62 4.70 2r1fB1 TRP 156 HB2 -0.34 0.13 0.23 -0.04 3.23 3.21 2r1fB1 TRP 156 HB3 -0.68 0.04 0.17 -0.04 3.23 2.72 2r1fB1 TRP 156 HD1 -0.01 -0.04 -0.28 -0.04 7.22 6.84 2r1fB1 TRP 156 HE1 -0.02 0.06 -0.03 -0.04 10.20 10.18 2r1fB1 TRP 156 HE3 -0.68 0.09 0.04 -0.04 7.59 7.00 2r1fB1 TRP 156 HZ2 -0.05 0.06 0.00 -0.04 7.44 7.41 2r1fB1 TRP 156 HZ3 -0.17 0.05 0.03 -0.04 7.13 7.00 2r1fB1 TRP 156 HH2 -0.12 -0.01 0.06 -0.04 7.19 7.08 2r1fB1 ILE 157 H 0.30 0.22 -0.23 -0.55 8.25 7.99 2r1fB1 ILE 157 HA 0.15 0.28 0.90 -0.75 4.18 4.76 2r1fB1 ILE 157 HB 0.13 0.06 -0.25 -0.04 1.89 1.79 2r1fB1 ILE 157 HG12 0.10 -0.10 -0.24 -0.04 1.49 1.22 2r1fB1 ILE 157 HG13 0.33 0.04 -0.13 -0.04 1.21 1.41 2r1fB1 ILE 157 HG23 0.35 -0.02 -0.08 -0.04 0.93 1.14 2r1fB1 ILE 157 HD13 0.07 0.00 -0.10 -0.04 0.88 0.81 2r1fB1 GLU 158 H 0.37 0.10 0.06 -0.55 8.60 8.59 2r1fB1 GLU 158 HA 0.33 -0.06 0.35 -0.75 4.29 4.15 2r1fB1 GLU 158 HB2 0.45 -0.03 0.06 -0.04 2.09 2.53 2r1fB1 GLU 158 HB3 0.20 0.07 0.03 -0.04 1.99 2.26 2r1fB1 GLU 158 HG2 -0.04 0.29 -0.40 -0.04 2.34 2.15 2r1fB1 GLU 158 HG3 0.06 0.02 -0.46 -0.04 2.34 1.92 2r1fB1 GLY 159 H 0.23 0.05 0.02 -0.55 8.43 8.18 2r1fB1 GLY 159 HA2 0.02 0.02 0.30 -0.51 4.01 3.84 2r1fB1 GLY 159 HA3 -0.12 0.14 0.42 -0.51 4.01 3.94 2r1fB1 TRP 160 H 0.35 0.31 -0.37 -0.55 7.97 7.71 2r1fB1 TRP 160 HA -0.02 0.17 0.56 -0.75 4.62 4.57 2r1fB1 TRP 160 HB2 -0.14 0.19 0.04 -0.04 3.23 3.28 2r1fB1 TRP 160 HB3 -0.01 -0.00 0.19 -0.04 3.23 3.37 2r1fB1 TRP 160 HD1 0.04 0.02 -0.70 -0.04 7.22 6.53 2r1fB1 TRP 160 HE1 -0.23 -0.11 -0.10 -0.04 10.20 9.72 2r1fB1 TRP 160 HE3 -0.10 0.14 0.04 -0.04 7.59 7.63 2r1fB1 TRP 160 HZ2 -0.49 -0.19 -0.21 -0.04 7.44 6.51 2r1fB1 TRP 160 HZ3 -0.04 0.00 0.03 -0.04 7.13 7.09 2r1fB1 TRP 160 HH2 -0.08 -0.10 -0.10 -0.04 7.19 6.87 2r1fB1 PHE 161 H 0.29 0.21 -0.52 -0.55 8.34 7.76 2r1fB1 PHE 161 HA 0.27 0.23 0.47 -0.75 4.62 4.83 2r1fB1 PHE 161 HB2 0.31 -0.11 -0.11 -0.04 3.15 3.20 2r1fB1 PHE 161 HB3 0.17 0.05 -0.15 -0.04 3.06 3.09 2r1fB1 PHE 161 HD2 0.13 -0.09 -0.11 -0.04 7.28 7.17 2r1fB1 PHE 161 HE2 0.03 -0.01 -0.13 -0.04 7.38 7.22 2r1fB1 PHE 161 HZ -0.05 -0.05 -0.13 -0.04 7.32 7.05 2r1fB1 TRP 162 H 0.55 0.58 0.09 -0.55 7.97 8.63 2r1fB1 TRP 162 HA 0.19 0.12 0.43 -0.75 4.62 4.61 2r1fB1 TRP 162 HB2 0.22 -0.04 0.08 -0.04 3.23 3.45 2r1fB1 TRP 162 HB3 0.57 -0.00 0.19 -0.04 3.23 3.95 2r1fB1 TRP 162 HD1 0.12 -0.06 -0.27 -0.04 7.22 6.97 2r1fB1 TRP 162 HE1 -0.15 -0.07 -0.07 -0.04 10.20 9.87 2r1fB1 TRP 162 HE3 0.06 0.03 -0.06 -0.04 7.59 7.58 2r1fB1 TRP 162 HZ2 -0.03 -0.04 0.02 -0.04 7.44 7.35 2r1fB1 TRP 162 HZ3 0.01 -0.04 -0.05 -0.04 7.13 7.01 2r1fB1 TRP 162 HH2 0.00 -0.07 0.02 -0.04 7.19 7.10 2r1fB1 PRO 163 HA 0.05 0.11 0.62 -0.51 4.44 4.71 2r1fB1 PRO 163 HB2 -0.16 -0.08 -0.02 -0.04 2.28 1.98 2r1fB1 PRO 163 HB3 0.03 0.02 -0.25 -0.04 2.02 1.78 2r1fB1 PRO 163 HG2 -0.56 -0.14 0.15 -0.04 2.03 1.44 2r1fB1 PRO 163 HG3 -0.21 0.07 -0.09 -0.04 2.03 1.77 2r1fB1 PRO 163 HD2 -1.24 -0.01 0.21 -0.04 3.68 2.60 2r1fB1 PRO 163 HD3 -0.16 0.32 0.24 -0.04 3.65 4.01 2r1fB1 ASP 164 H 0.15 0.33 0.35 -0.55 8.40 8.68 2r1fB1 ASP 164 HA -0.17 0.01 0.46 -0.75 4.63 4.18 2r1fB1 ASP 164 HB2 -0.15 0.04 -0.49 -0.04 2.71 2.06 2r1fB1 ASP 164 HB3 -1.06 0.03 -0.27 -0.04 2.70 1.36 2r1fB1 THR 165 H -0.14 0.15 0.11 -0.55 8.28 7.84 2r1fB1 THR 165 HA 0.04 0.10 0.81 -0.75 4.39 4.58 2r1fB1 THR 165 HB -0.05 0.01 0.18 -0.04 4.32 4.41 2r1fB1 THR 165 HG23 0.03 0.01 -0.11 -0.04 1.22 1.11 2r1fB1 TRP 166 H 0.31 0.67 0.12 -0.55 7.97 8.52 2r1fB1 TRP 166 HA 0.10 0.16 0.50 -0.75 4.62 4.62 2r1fB1 TRP 166 HB2 0.07 0.09 0.15 -0.04 3.23 3.49 2r1fB1 TRP 166 HB3 0.11 0.02 0.05 -0.04 3.23 3.37 2r1fB1 TRP 166 HD1 -0.03 0.11 0.10 -0.04 7.22 7.36 2r1fB1 TRP 166 HE1 0.08 0.29 0.08 -0.04 10.20 10.61 2r1fB1 TRP 166 HE3 0.10 0.02 -0.01 -0.04 7.59 7.66 2r1fB1 TRP 166 HZ2 0.51 0.02 -0.01 -0.04 7.44 7.92 2r1fB1 TRP 166 HZ3 0.08 -0.02 -0.09 -0.04 7.13 7.06 2r1fB1 TRP 166 HH2 0.11 0.06 -0.10 -0.04 7.19 7.22 2r1fB1 TYR 168 HA 0.13 -0.12 0.28 -0.75 4.56 4.09 2r1fB1 TYR 168 HB2 0.10 -0.03 0.03 -0.04 3.06 3.13 2r1fB1 TYR 168 HB3 0.13 -0.07 -0.12 -0.04 2.98 2.88 2r1fB1 TYR 168 HD2 0.14 0.12 -0.28 -0.04 7.15 7.09 2r1fB1 TYR 168 HE2 0.03 0.12 -0.31 -0.04 6.85 6.65 2r1fB1 THR 169 H 0.21 0.04 0.15 -0.55 8.28 8.13 2r1fB1 THR 169 HA 0.10 0.26 0.91 -0.75 4.39 4.91 2r1fB1 THR 169 HB 0.03 -0.04 0.16 -0.04 4.32 4.43 2r1fB1 THR 169 HG23 0.01 0.02 -0.03 -0.04 1.22 1.18 2r1fB1 ALA 170 H 0.20 0.09 0.20 -0.55 8.40 8.35 2r1fB1 ALA 170 HA 0.13 0.21 0.43 -0.75 4.34 4.35 2r1fB1 ALA 170 HB3 -0.02 -0.02 0.10 -0.04 1.41 1.43 2r1fB1 ASN 171 H 0.10 0.30 0.20 -0.55 8.53 8.58 2r1fB1 ASN 171 HA 0.02 -0.04 0.14 -0.75 4.76 4.12 2r1fB1 ASN 171 HB2 0.01 -0.06 -0.21 -0.04 2.88 2.58 2r1fB1 ASN 171 HB3 0.01 0.09 0.11 -0.04 2.79 2.97 2r1fB1 ASN 171 HD21 -0.00 -0.04 -0.00 -0.04 7.03 6.95 2r1fB1 ASN 171 HD22 0.00 0.03 0.04 -0.04 7.74 7.77 2r1fB1 THR 172 H 0.13 0.40 -0.19 -0.55 8.28 8.08 2r1fB1 THR 172 HA 0.03 0.02 0.68 -0.75 4.39 4.36 2r1fB1 THR 172 HB 0.12 0.07 0.09 -0.04 4.32 4.56 2r1fB1 THR 172 HG23 0.04 0.02 -0.01 -0.04 1.22 1.23 2r1fB1 THR 173 H -0.02 0.09 0.18 -0.55 8.28 7.98 2r1fB1 THR 173 HA -0.07 0.27 0.65 -0.75 4.39 4.49 2r1fB1 THR 173 HB -0.03 -0.13 0.18 -0.04 4.32 4.29 2r1fB1 THR 173 HG23 -0.02 0.05 0.06 -0.04 1.22 1.27 2r1fB1 ASP 174 H -0.07 0.38 0.25 -0.55 8.40 8.41 2r1fB1 ASP 174 HA -0.12 0.20 0.50 -0.75 4.63 4.45 2r1fB1 ASP 174 HB2 -0.05 0.02 -0.02 -0.04 2.71 2.62 2r1fB1 ASP 174 HB3 -0.03 0.15 0.03 -0.04 2.70 2.80 2r1fB1 VAL 175 H -0.04 0.08 -0.07 -0.55 8.24 7.66 2r1fB1 VAL 175 HA -0.03 0.10 0.32 -0.75 4.13 3.76 2r1fB1 VAL 175 HB -0.02 -0.03 0.06 -0.04 2.12 2.09 2r1fB1 VAL 175 HG13 -0.01 0.04 -0.15 -0.04 0.97 0.80 2r1fB1 VAL 175 HG23 -0.02 -0.00 -0.04 -0.04 0.95 0.85 2r1fB1 ALA 176 H -0.03 0.09 -0.27 -0.55 8.40 7.64 2r1fB1 ALA 176 HA -0.01 0.12 0.39 -0.75 4.34 4.09 2r1fB1 ALA 176 HB3 -0.00 0.04 0.07 -0.04 1.41 1.47 2r1fB1 LEU 177 H -0.08 0.25 -0.39 -0.55 8.37 7.61 2r1fB1 LEU 177 HA -0.12 0.09 0.55 -0.75 4.35 4.11 2r1fB1 LEU 177 HB2 -0.14 0.11 0.05 -0.04 1.64 1.62 2r1fB1 LEU 177 HB3 -0.18 0.08 0.07 -0.04 1.64 1.57 2r1fB1 LEU 177 HG -0.27 -0.03 -0.11 -0.04 1.64 1.19 2r1fB1 LEU 177 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 2r1fB1 LEU 177 HD23 -0.32 0.02 -0.10 -0.04 0.89 0.45 2r1fB1 LEU 178 H -0.11 0.50 -0.04 -0.55 8.37 8.17 2r1fB1 LEU 178 HA -0.11 0.06 0.55 -0.75 4.35 4.09 2r1fB1 LEU 178 HB2 -0.02 0.07 0.10 -0.04 1.64 1.75 2r1fB1 LEU 178 HB3 0.11 -0.02 -0.02 -0.04 1.64 1.66 2r1fB1 LEU 178 HG -0.14 0.14 0.02 -0.04 1.64 1.61 2r1fB1 LEU 178 HD13 -0.11 -0.04 -0.12 -0.04 0.93 0.62 2r1fB1 LEU 178 HD23 -0.37 -0.01 -0.07 -0.04 0.89 0.41 2r1fB1 LYS 179 H -0.02 0.41 -0.27 -0.55 8.42 7.99 2r1fB1 LYS 179 HA 0.09 0.05 0.45 -0.75 4.32 4.16 2r1fB1 LYS 179 HB2 0.00 0.13 0.23 -0.04 1.87 2.19 2r1fB1 LYS 179 HB3 0.02 0.03 -0.01 -0.04 1.79 1.79 2r1fB1 LYS 179 HG2 0.03 -0.02 0.04 -0.04 1.46 1.48 2r1fB1 LYS 179 HG3 0.02 0.01 0.07 -0.04 1.46 1.51 2r1fB1 LYS 179 HD2 0.00 -0.03 -0.13 -0.04 1.69 1.49 2r1fB1 LYS 179 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.59 2r1fB1 LYS 179 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.95 2r1fB1 LYS 179 HE3 -0.01 0.05 0.05 -0.04 2.99 3.04 2r1fB1 ARG 180 H -0.07 0.37 -0.25 -0.55 8.46 7.96 2r1fB1 ARG 180 HA 0.04 0.03 0.48 -0.75 4.34 4.14 2r1fB1 ARG 180 HB2 -0.21 0.14 0.18 -0.04 1.90 1.97 2r1fB1 ARG 180 HB3 0.07 -0.03 -0.01 -0.04 1.80 1.78 2r1fB1 ARG 180 HG2 0.11 -0.05 0.05 -0.04 1.67 1.74 2r1fB1 ARG 180 HG3 0.03 0.05 0.10 -0.04 1.67 1.81 2r1fB1 ARG 180 HD2 0.09 -0.05 0.01 -0.04 3.22 3.23 2r1fB1 ARG 180 HD3 0.04 0.02 0.02 -0.04 3.22 3.27 2r1fB1 ALA 181 H -0.33 0.34 -0.28 -0.55 8.40 7.59 2r1fB1 ALA 181 HA -0.18 0.05 0.50 -0.75 4.34 3.95 2r1fB1 ALA 181 HB3 -0.26 0.03 0.12 -0.04 1.41 1.25 2r1fB1 HIS 182 H 0.20 0.56 -0.09 -0.55 8.41 8.54 2r1fB1 HIS 182 HA -0.08 0.28 0.61 -0.75 4.63 4.69 2r1fB1 HIS 182 HB2 -0.19 -0.04 0.15 -0.04 3.26 3.15 2r1fB1 HIS 182 HB3 -0.01 0.01 0.22 -0.04 3.20 3.38 2r1fB1 HIS 182 HD2 -0.04 -0.00 -0.06 -0.04 6.97 6.82 2r1fB1 HIS 182 HE1 -0.32 -0.05 0.06 -0.04 7.75 7.40 2r1fB1 LYS 183 H 0.10 0.55 -0.03 -0.55 8.42 8.48 2r1fB1 LYS 183 HA -0.08 -0.01 0.41 -0.75 4.32 3.88 2r1fB1 LYS 183 HB2 0.06 0.08 0.15 -0.04 1.87 2.12 2r1fB1 LYS 183 HB3 0.03 -0.08 0.01 -0.04 1.79 1.70 2r1fB1 LYS 183 HG2 0.06 -0.06 0.06 -0.04 1.46 1.48 2r1fB1 LYS 183 HG3 0.09 0.19 0.12 -0.04 1.46 1.82 2r1fB1 LYS 183 HD2 0.04 -0.02 -0.01 -0.04 1.69 1.66 2r1fB1 LYS 183 HD3 0.04 -0.02 -0.00 -0.04 1.68 1.66 2r1fB1 LYS 183 HE2 0.03 -0.00 0.02 -0.04 2.99 2.99 2r1fB1 LYS 183 HE3 0.02 -0.03 0.00 -0.04 2.99 2.94 2r1fB1 LYS 184 H 0.13 0.40 -0.40 -0.55 8.42 7.99 2r1fB1 LYS 184 HA -0.06 -0.01 0.39 -0.75 4.32 3.89 2r1fB1 LYS 184 HB2 0.26 0.10 0.11 -0.04 1.87 2.30 2r1fB1 LYS 184 HB3 0.38 0.09 0.16 -0.04 1.79 2.38 2r1fB1 LYS 184 HG2 -1.08 -0.04 0.07 -0.04 1.46 0.36 2r1fB1 LYS 184 HG3 -0.39 -0.06 0.07 -0.04 1.46 1.04 2r1fB1 LYS 184 HD2 -0.07 0.01 0.00 -0.04 1.69 1.59 2r1fB1 LYS 184 HD3 -0.19 0.03 -0.02 -0.04 1.68 1.46 2r1fB1 LYS 184 HE2 -1.16 -0.02 -0.01 -0.04 2.99 1.76 2r1fB1 LYS 184 HE3 -0.50 -0.03 0.00 -0.04 2.99 2.42 2r1fB1 VAL 186 HA 0.30 -0.12 0.32 -0.75 4.13 3.88 2r1fB1 VAL 186 HB -0.08 0.13 0.12 -0.04 2.12 2.25 2r1fB1 VAL 186 HG13 0.04 -0.03 -0.11 -0.04 0.97 0.82 2r1fB1 VAL 186 HG23 -0.30 0.04 0.05 -0.04 0.95 0.70 2r1fB1 LYS 187 H -0.01 0.61 -0.54 -0.55 8.42 7.92 2r1fB1 LYS 187 HA 0.01 -0.03 0.44 -0.75 4.32 3.99 2r1fB1 LYS 187 HB2 -0.08 0.20 0.17 -0.04 1.87 2.12 2r1fB1 LYS 187 HB3 -0.07 -0.07 -0.01 -0.04 1.79 1.59 2r1fB1 LYS 187 HG2 -0.02 -0.09 0.04 -0.04 1.46 1.36 2r1fB1 LYS 187 HG3 -0.01 0.07 0.05 -0.04 1.46 1.53 2r1fB1 LYS 187 HD2 -0.02 0.05 -0.05 -0.04 1.69 1.63 2r1fB1 LYS 187 HD3 -0.07 -0.01 -0.00 -0.04 1.68 1.56 2r1fB1 LYS 187 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.90 2r1fB1 LYS 187 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2r1fB1 ALA 188 H -0.05 0.53 0.24 -0.55 8.40 8.58 2r1fB1 ALA 188 HA -0.04 0.04 0.45 -0.75 4.34 4.04 2r1fB1 ALA 188 HB3 -0.02 0.03 0.03 -0.04 1.41 1.41 2r1fB1 VAL 189 H 0.04 0.23 -0.24 -0.55 8.24 7.72 2r1fB1 VAL 189 HA 0.02 0.07 0.46 -0.75 4.13 3.92 2r1fB1 VAL 189 HB 0.07 0.16 0.12 -0.04 2.12 2.43 2r1fB1 VAL 189 HG13 -0.06 -0.01 -0.13 -0.04 0.97 0.72 2r1fB1 VAL 189 HG23 -0.38 0.01 -0.05 -0.04 0.95 0.50 2r1fB1 ASP 190 H 0.10 0.72 -0.03 -0.55 8.40 8.64 2r1fB1 ASP 190 HA 0.18 -0.02 0.37 -0.75 4.63 4.41 2r1fB1 ASP 190 HB2 0.07 0.13 0.14 -0.04 2.71 3.01 2r1fB1 ASP 190 HB3 0.10 -0.05 0.03 -0.04 2.70 2.74 2r1fB1 SER 191 H 0.07 0.41 -0.33 -0.55 8.46 8.06 2r1fB1 SER 191 HA 0.08 0.00 0.53 -0.75 4.49 4.34 2r1fB1 SER 191 HB2 0.04 0.00 0.11 -0.04 3.95 4.06 2r1fB1 SER 191 HB3 0.04 0.00 0.01 -0.04 3.93 3.94 2r1fB1 ALA 192 H 0.10 0.41 -0.22 -0.55 8.40 8.14 2r1fB1 ALA 192 HA 0.11 0.05 0.41 -0.75 4.34 4.16 2r1fB1 ALA 192 HB3 0.09 0.02 0.06 -0.04 1.41 1.55 2r1fB1 TRP 193 H 0.29 0.78 0.03 -0.55 7.97 8.52 2r1fB1 TRP 193 HA 0.00 0.06 0.43 -0.75 4.62 4.36 2r1fB1 TRP 193 HB2 0.01 -0.02 0.06 -0.04 3.23 3.24 2r1fB1 TRP 193 HB3 0.04 0.02 0.11 -0.04 3.23 3.37 2r1fB1 TRP 193 HD1 0.05 0.02 -0.15 -0.04 7.22 7.10 2r1fB1 TRP 193 HE1 0.06 -0.01 -0.07 -0.04 10.20 10.14 2r1fB1 TRP 193 HE3 -0.06 0.03 -0.05 -0.04 7.59 7.47 2r1fB1 TRP 193 HZ2 0.08 0.07 -0.16 -0.04 7.44 7.39 2r1fB1 TRP 193 HZ3 -0.03 -0.02 -0.17 -0.04 7.13 6.88 2r1fB1 TRP 193 HH2 0.13 0.05 -0.55 -0.04 7.19 6.78 2r1fB1 GLU 194 H 0.23 0.46 -0.15 -0.55 8.60 8.59 2r1fB1 GLU 194 HA 0.00 0.03 0.38 -0.75 4.29 3.95 2r1fB1 GLU 194 HB2 0.11 0.07 0.15 -0.04 2.09 2.38 2r1fB1 GLU 194 HB3 0.07 -0.05 0.05 -0.04 1.99 2.02 2r1fB1 GLU 194 HG2 0.27 0.02 0.09 -0.04 2.34 2.68 2r1fB1 GLU 194 HG3 0.13 -0.06 0.04 -0.04 2.34 2.41 2r1fB1 GLY 195 H 0.05 0.25 -0.53 -0.55 8.43 7.65 2r1fB1 GLY 195 HA2 0.03 0.06 0.66 -0.51 4.01 4.26 2r1fB1 GLY 195 HA3 0.08 -0.04 0.30 -0.51 4.01 3.84 2r1fB1 ARG 196 H -0.14 0.25 -0.36 -0.55 8.46 7.65 2r1fB1 ARG 196 HA -0.43 0.01 0.32 -0.75 4.34 3.49 2r1fB1 ARG 196 HB2 -0.24 0.00 0.22 -0.04 1.90 1.84 2r1fB1 ARG 196 HB3 -0.23 0.06 0.23 -0.04 1.80 1.82 2r1fB1 ARG 196 HG2 -0.43 -0.02 -0.01 -0.04 1.67 1.16 2r1fB1 ARG 196 HG3 -0.33 0.20 -0.16 -0.04 1.67 1.35 2r1fB1 ARG 196 HD2 -0.45 -0.06 0.01 -0.04 3.22 2.68 2r1fB1 ARG 196 HD3 -1.17 -0.01 0.10 -0.04 3.22 2.10 2r1fB1 ALA 197 H -0.56 0.52 0.30 -0.55 8.40 8.10 2r1fB1 ALA 197 HA -0.11 -0.01 0.53 -0.75 4.34 3.99 2r1fB1 ALA 197 HB3 -0.14 -0.00 0.14 -0.04 1.41 1.36 2r1fB1 ASP 198 H -0.07 0.04 0.16 -0.55 8.40 7.98 2r1fB1 ASP 198 HA -0.10 0.06 0.50 -0.75 4.63 4.33 2r1fB1 ASP 198 HB2 -0.05 -0.02 0.09 -0.04 2.71 2.70 2r1fB1 ASP 198 HB3 -0.05 -0.03 0.05 -0.04 2.70 2.63 2r1fB1 GLY 199 H -0.09 0.09 0.18 -0.55 8.43 8.06 2r1fB1 GLY 199 HA2 -0.07 -0.00 0.31 -0.51 4.01 3.74 2r1fB1 GLY 199 HA3 -0.07 0.02 0.31 -0.51 4.01 3.76 2r1fB1 LEU 200 H -0.15 0.09 0.07 -0.55 8.37 7.84 2r1fB1 LEU 200 HA -0.23 0.24 0.83 -0.75 4.35 4.44 2r1fB1 LEU 200 HB2 -0.20 -0.03 0.07 -0.04 1.64 1.44 2r1fB1 LEU 200 HB3 -0.58 -0.05 0.05 -0.04 1.64 1.01 2r1fB1 LEU 200 HG -0.16 0.05 -0.35 -0.04 1.64 1.14 2r1fB1 LEU 200 HD13 -0.02 0.04 0.05 -0.04 0.93 0.96 2r1fB1 LEU 200 HD23 -0.15 0.02 -0.04 -0.04 0.89 0.68 2r1fB1 PRO 201 HA -0.08 0.15 0.41 -0.51 4.44 4.42 2r1fB1 PRO 201 HB2 -0.08 0.00 0.02 -0.04 2.28 2.17 2r1fB1 PRO 201 HB3 -0.09 0.06 0.00 -0.04 2.02 1.95 2r1fB1 PRO 201 HG2 -0.21 -0.01 -0.06 -0.04 2.03 1.71 2r1fB1 PRO 201 HG3 -0.15 0.11 0.02 -0.04 2.03 1.97 2r1fB1 PRO 201 HD2 -0.76 0.08 0.09 -0.04 3.68 3.05 2r1fB1 PRO 201 HD3 -0.29 0.20 0.20 -0.04 3.65 3.71 2r1fB1 TYR 202 H -0.29 0.11 -0.52 -0.55 8.29 7.04 2r1fB1 TYR 202 HA 0.10 0.03 0.51 -0.75 4.56 4.45 2r1fB1 TYR 202 HB2 0.39 0.05 -0.08 -0.04 3.06 3.37 2r1fB1 TYR 202 HB3 0.31 -0.06 -0.04 -0.04 2.98 3.15 2r1fB1 TYR 202 HD2 0.02 -0.02 -0.14 -0.04 7.15 6.97 2r1fB1 TYR 202 HE2 -0.01 0.11 -0.04 -0.04 6.85 6.86 2r1fB1 LYS 203 H 0.22 0.06 0.20 -0.55 8.42 8.34 2r1fB1 LYS 203 HA 0.20 0.00 0.62 -0.75 4.32 4.39 2r1fB1 LYS 203 HB2 0.12 -0.09 0.13 -0.04 1.87 1.98 2r1fB1 LYS 203 HB3 0.12 0.00 0.04 -0.04 1.79 1.91 2r1fB1 LYS 203 HG2 0.09 0.00 0.01 -0.04 1.46 1.51 2r1fB1 LYS 203 HG3 0.10 0.00 0.02 -0.04 1.46 1.54 2r1fB1 LYS 203 HD2 0.07 -0.04 0.04 -0.04 1.69 1.73 2r1fB1 LYS 203 HD3 0.07 -0.04 0.02 -0.04 1.68 1.68 2r1fB1 LYS 203 HE2 0.04 -0.00 0.01 -0.04 2.99 3.00 2r1fB1 LYS 203 HE3 0.05 0.10 0.04 -0.04 2.99 3.13 2r1fB1 ASP 204 H 0.11 0.06 0.11 -0.55 8.40 8.14 2r1fB1 ASP 204 HA -0.20 0.31 0.70 -0.75 4.63 4.69 2r1fB1 ASP 204 HB2 0.09 -0.12 0.17 -0.04 2.71 2.81 2r1fB1 ASP 204 HB3 0.14 0.17 -0.05 -0.04 2.70 2.92 2r1fB1 LYS 205 H -0.52 0.21 0.14 -0.55 8.42 7.70 2r1fB1 LYS 205 HA -0.77 0.17 0.44 -0.75 4.32 3.41 2r1fB1 LYS 205 HB2 -0.09 -0.02 0.12 -0.04 1.87 1.83 2r1fB1 LYS 205 HB3 -0.01 0.06 -0.02 -0.04 1.79 1.78 2r1fB1 LYS 205 HG2 -0.63 0.06 -0.02 -0.04 1.46 0.83 2r1fB1 LYS 205 HG3 -1.56 -0.00 0.02 -0.04 1.46 -0.13 2r1fB1 LYS 205 HD2 -0.10 -0.02 0.02 -0.04 1.69 1.55 2r1fB1 LYS 205 HD3 0.03 0.02 -0.04 -0.04 1.68 1.64 2r1fB1 LYS 205 HE2 -0.05 0.02 -0.01 -0.04 2.99 2.91 2r1fB1 LYS 205 HE3 -0.44 0.02 -0.01 -0.04 2.99 2.52 2r1fB1 ASN 206 H -0.91 0.09 -0.09 -0.55 8.53 7.07 2r1fB1 ASN 206 HA -0.21 0.14 0.45 -0.75 4.76 4.38 2r1fB1 ASN 206 HB2 -2.92 -0.01 0.09 -0.04 2.88 -0.00 2r1fB1 ASN 206 HB3 -1.08 0.01 -0.02 -0.04 2.79 1.67 2r1fB1 ASN 206 HD21 -0.19 0.09 0.10 -0.04 7.03 7.00 2r1fB1 ASN 206 HD22 -0.46 0.02 -0.06 -0.04 7.74 7.21 2r1fB1 GLN 207 H -0.29 0.09 -0.44 -0.55 8.47 7.28 2r1fB1 GLN 207 HA -0.13 0.14 0.48 -0.75 4.36 4.09 2r1fB1 GLN 207 HB2 0.06 0.04 0.14 -0.04 2.15 2.34 2r1fB1 GLN 207 HB3 0.17 0.10 0.01 -0.04 2.02 2.26 2r1fB1 GLN 207 HG2 -0.03 0.15 -0.03 -0.04 2.40 2.45 2r1fB1 GLN 207 HG3 -0.05 -0.11 -0.01 -0.04 2.39 2.18 2r1fB1 GLN 207 HE21 0.05 0.07 0.04 -0.04 6.97 7.09 2r1fB1 GLN 207 HE22 0.02 0.08 -0.01 -0.04 7.69 7.74 2r1fB1 LEU 208 H -0.28 0.18 -0.15 -0.55 8.37 7.57 2r1fB1 LEU 208 HA -0.99 0.12 0.48 -0.75 4.35 3.21 2r1fB1 LEU 208 HB2 -0.08 -0.01 0.06 -0.04 1.64 1.57 2r1fB1 LEU 208 HB3 -0.15 0.11 0.15 -0.04 1.64 1.71 2r1fB1 LEU 208 HG -0.15 -0.01 -0.23 -0.04 1.64 1.21 2r1fB1 LEU 208 HD13 -0.17 0.02 -0.13 -0.04 0.93 0.61 2r1fB1 LEU 208 HD23 0.25 -0.02 -0.09 -0.04 0.89 0.99 2r1fB1 VAL 209 H -0.36 0.28 -0.26 -0.55 8.24 7.36 2r1fB1 VAL 209 HA -0.33 0.04 0.44 -0.75 4.13 3.52 2r1fB1 VAL 209 HB -0.52 0.01 0.12 -0.04 2.12 1.69 2r1fB1 VAL 209 HG13 -0.71 -0.01 -0.13 -0.04 0.97 0.08 2r1fB1 VAL 209 HG23 -1.12 0.04 -0.03 -0.04 0.95 -0.20 2r1fB1 THR 210 H -0.24 0.56 -0.18 -0.55 8.28 7.88 2r1fB1 THR 210 HA -0.14 -0.14 0.21 -0.75 4.39 3.56 2r1fB1 THR 210 HB -0.12 0.11 0.09 -0.04 4.32 4.37 2r1fB1 THR 210 HG23 -0.08 0.05 -0.11 -0.04 1.22 1.04 2r1fB1 ALA 212 HA -0.04 -0.06 0.22 -0.75 4.34 3.70 2r1fB1 ALA 212 HB3 -0.11 0.01 -0.01 -0.04 1.41 1.25 2r1fB1 SER 213 H -0.13 0.71 -0.88 -0.55 8.46 7.61 2r1fB1 SER 213 HA -0.08 -0.06 0.33 -0.75 4.49 3.93 2r1fB1 SER 213 HB2 -0.11 -0.17 0.08 -0.04 3.95 3.70 2r1fB1 SER 213 HB3 -0.13 0.25 0.14 -0.04 3.93 4.14 2r1fB1 ILE 214 H -0.12 0.45 0.20 -0.55 8.25 8.23 2r1fB1 ILE 214 HA -0.14 0.02 0.51 -0.75 4.18 3.82 2r1fB1 ILE 214 HB -0.22 0.10 -0.03 -0.04 1.89 1.70 2r1fB1 ILE 214 HG12 -0.19 -0.11 -0.00 -0.04 1.49 1.15 2r1fB1 ILE 214 HG13 -0.15 0.07 0.02 -0.04 1.21 1.11 2r1fB1 ILE 214 HG23 -0.70 -0.01 -0.19 -0.04 0.93 -0.01 2r1fB1 ILE 214 HD13 -0.18 0.01 -0.00 -0.04 0.88 0.66 2r1fB1 ILE 215 H -0.05 0.19 -0.20 -0.55 8.25 7.64 2r1fB1 ILE 215 HA 0.14 0.06 0.36 -0.75 4.18 3.99 2r1fB1 ILE 215 HB 0.02 0.12 0.09 -0.04 1.89 2.08 2r1fB1 ILE 215 HG12 0.21 -0.03 -0.09 -0.04 1.49 1.53 2r1fB1 ILE 215 HG13 0.09 -0.05 -0.06 -0.04 1.21 1.15 2r1fB1 ILE 215 HG23 0.05 -0.02 -0.14 -0.04 0.93 0.77 2r1fB1 ILE 215 HD13 0.08 0.04 -0.08 -0.04 0.88 0.88 2r1fB1 GLU 216 H -0.03 0.53 -0.21 -0.55 8.60 8.34 2r1fB1 GLU 216 HA -0.00 -0.03 0.36 -0.75 4.29 3.86 2r1fB1 GLU 216 HB2 -0.04 -0.07 0.12 -0.04 2.09 2.05 2r1fB1 GLU 216 HB3 -0.04 0.14 0.03 -0.04 1.99 2.07 2r1fB1 GLU 216 HG2 -0.03 0.08 -0.03 -0.04 2.34 2.32 2r1fB1 GLU 216 HG3 -0.02 0.09 -0.26 -0.04 2.34 2.11 2r1fB1 LYS 217 H -0.02 0.33 -0.38 -0.55 8.42 7.80 2r1fB1 LYS 217 HA 0.01 0.09 0.47 -0.75 4.32 4.13 2r1fB1 LYS 217 HB2 -0.03 0.08 0.09 -0.04 1.87 1.96 2r1fB1 LYS 217 HB3 -0.00 -0.10 0.09 -0.04 1.79 1.74 2r1fB1 LYS 217 HG2 -0.02 -0.09 -0.12 -0.04 1.46 1.19 2r1fB1 LYS 217 HG3 -0.05 0.02 -0.06 -0.04 1.46 1.33 2r1fB1 LYS 217 HD2 -0.02 0.07 -0.02 -0.04 1.69 1.69 2r1fB1 LYS 217 HD3 -0.01 -0.08 0.02 -0.04 1.68 1.57 2r1fB1 LYS 217 HE2 0.01 -0.05 0.06 -0.04 2.99 2.97 2r1fB1 LYS 217 HE3 -0.00 0.06 0.02 -0.04 2.99 3.03 2r1fB1 GLU 218 H 0.05 0.32 -0.52 -0.55 8.60 7.91 2r1fB1 GLU 218 HA 0.11 -0.02 0.62 -0.75 4.29 4.25 2r1fB1 GLU 218 HB2 0.24 0.12 0.05 -0.04 2.09 2.46 2r1fB1 GLU 218 HB3 0.13 0.02 0.11 -0.04 1.99 2.22 2r1fB1 GLU 218 HG2 0.43 -0.02 -0.07 -0.04 2.34 2.64 2r1fB1 GLU 218 HG3 0.10 -0.01 -0.19 -0.04 2.34 2.20 2r1fB1 THR 219 H 0.08 0.19 0.14 -0.55 8.28 8.14 2r1fB1 THR 219 HA 0.05 0.05 0.20 -0.75 4.39 3.93 2r1fB1 THR 219 HB 0.09 -0.07 0.16 -0.04 4.32 4.46 2r1fB1 THR 219 HG23 0.05 -0.01 -0.07 -0.04 1.22 1.15 2r1fB1 ALA 220 H 0.04 0.25 0.23 -0.55 8.40 8.38 2r1fB1 ALA 220 HA 0.14 0.11 0.65 -0.75 4.34 4.49 2r1fB1 ALA 220 HB3 -0.00 -0.02 -0.07 -0.04 1.41 1.28 2r1fB1 VAL 221 H 0.08 0.07 0.16 -0.55 8.24 8.00 2r1fB1 VAL 221 HA 0.03 0.17 0.67 -0.75 4.13 4.24 2r1fB1 VAL 221 HB 0.04 -0.15 0.08 -0.04 2.12 2.05 2r1fB1 VAL 221 HG13 0.02 -0.02 0.12 -0.04 0.97 1.05 2r1fB1 VAL 221 HG23 0.03 0.03 0.11 -0.04 0.95 1.09 2r1fB1 ALA 222 H 0.01 0.18 0.18 -0.55 8.40 8.23 2r1fB1 ALA 222 HA 0.00 0.17 0.43 -0.75 4.34 4.19 2r1fB1 ALA 222 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 2r1fB1 SER 223 H 0.01 0.06 -0.13 -0.55 8.46 7.86 2r1fB1 SER 223 HA -0.01 0.16 0.44 -0.75 4.49 4.33 2r1fB1 SER 223 HB2 -0.00 0.06 0.06 -0.04 3.95 4.03 2r1fB1 SER 223 HB3 0.00 0.04 0.09 -0.04 3.93 4.02 2r1fB1 GLU 224 H 0.02 0.19 -0.41 -0.55 8.60 7.85 2r1fB1 GLU 224 HA -0.06 0.15 0.69 -0.75 4.29 4.31 2r1fB1 GLU 224 HB2 0.07 0.09 0.05 -0.04 2.09 2.26 2r1fB1 GLU 224 HB3 0.15 0.01 0.09 -0.04 1.99 2.20 2r1fB1 GLU 224 HG2 0.18 0.07 0.02 -0.04 2.34 2.57 2r1fB1 GLU 224 HG3 0.08 -0.08 -0.06 -0.04 2.34 2.24 2r1fB1 ARG 225 H -0.02 0.34 -0.39 -0.55 8.46 7.84 2r1fB1 ARG 225 HA -0.03 0.11 0.28 -0.75 4.34 3.94 2r1fB1 ARG 225 HB2 -0.01 0.06 0.10 -0.04 1.90 2.01 2r1fB1 ARG 225 HB3 -0.01 0.03 0.06 -0.04 1.80 1.84 2r1fB1 ARG 225 HG2 0.01 -0.02 -0.14 -0.04 1.67 1.48 2r1fB1 ARG 225 HG3 0.00 0.07 -0.06 -0.04 1.67 1.64 2r1fB1 ARG 225 HD2 0.01 0.07 -0.12 -0.04 3.22 3.13 2r1fB1 ARG 225 HD3 0.01 -0.06 -0.39 -0.04 3.22 2.74 2r1fB1 ASP 226 H -0.04 0.19 -0.17 -0.55 8.40 7.82 2r1fB1 ASP 226 HA -0.01 0.19 0.47 -0.75 4.63 4.52 2r1fB1 ASP 226 HB2 -0.05 0.01 0.09 -0.04 2.71 2.72 2r1fB1 ASP 226 HB3 -0.04 -0.06 0.03 -0.04 2.70 2.60 2r1fB1 GLN 227 H -0.17 0.16 -0.33 -0.55 8.47 7.59 2r1fB1 GLN 227 HA -0.19 0.08 0.50 -0.75 4.36 4.00 2r1fB1 GLN 227 HB2 -0.70 0.09 0.11 -0.04 2.15 1.60 2r1fB1 GLN 227 HB3 -1.53 -0.00 -0.04 -0.04 2.02 0.41 2r1fB1 GLN 227 HG2 -0.25 0.01 -0.02 -0.04 2.40 2.09 2r1fB1 GLN 227 HG3 -0.24 -0.03 -0.01 -0.04 2.39 2.07 2r1fB1 GLN 227 HE21 -0.09 -0.01 0.01 -0.04 6.97 6.84 2r1fB1 GLN 227 HE22 -0.05 0.01 -0.01 -0.04 7.69 7.60 2r1fB1 VAL 228 H -0.14 0.54 -0.03 -0.55 8.24 8.06 2r1fB1 VAL 228 HA -0.22 0.01 0.43 -0.75 4.13 3.60 2r1fB1 VAL 228 HB -0.11 0.08 0.10 -0.04 2.12 2.15 2r1fB1 VAL 228 HG13 -0.10 0.02 -0.16 -0.04 0.97 0.70 2r1fB1 VAL 228 HG23 -0.57 0.01 -0.06 -0.04 0.95 0.29 2r1fB1 ALA 229 H -0.00 0.48 -0.21 -0.55 8.40 8.12 2r1fB1 ALA 229 HA 0.20 0.00 0.38 -0.75 4.34 4.17 2r1fB1 ALA 229 HB3 0.06 0.07 0.06 -0.04 1.41 1.56 2r1fB1 SER 230 H -0.01 0.28 -0.23 -0.55 8.46 7.96 2r1fB1 SER 230 HA 0.02 0.08 0.39 -0.75 4.49 4.23 2r1fB1 SER 230 HB2 -0.02 0.03 0.26 -0.04 3.95 4.18 2r1fB1 SER 230 HB3 0.01 0.02 0.17 -0.04 3.93 4.08 2r1fB1 VAL 231 H 0.03 0.46 -0.18 -0.55 8.24 8.00 2r1fB1 VAL 231 HA 0.04 0.23 0.32 -0.75 4.13 3.96 2r1fB1 VAL 231 HB 0.03 0.11 0.04 -0.04 2.12 2.26 2r1fB1 VAL 231 HG13 -0.20 -0.02 -0.37 -0.04 0.97 0.35 2r1fB1 VAL 231 HG23 0.34 -0.02 -0.29 -0.04 0.95 0.94 2r1fB1 PHE 232 H -0.01 0.42 -0.23 -0.55 8.34 7.98 2r1fB1 PHE 232 HA 0.01 0.06 0.35 -0.75 4.62 4.28 2r1fB1 PHE 232 HB2 0.06 0.13 0.09 -0.04 3.15 3.38 2r1fB1 PHE 232 HB3 0.03 -0.06 -0.06 -0.04 3.06 2.93 2r1fB1 PHE 232 HD2 0.03 0.01 -0.09 -0.04 7.28 7.18 2r1fB1 PHE 232 HE2 0.03 0.11 -0.12 -0.04 7.38 7.36 2r1fB1 PHE 232 HZ 0.21 -0.07 -0.08 -0.04 7.32 7.34 2r1fB1 ILE 233 H 0.13 0.55 -0.11 -0.55 8.25 8.27 2r1fB1 ILE 233 HA 0.02 -0.01 0.53 -0.75 4.18 3.97 2r1fB1 ILE 233 HB 0.02 0.09 0.15 -0.04 1.89 2.11 2r1fB1 ILE 233 HG12 0.00 -0.05 0.03 -0.04 1.49 1.44 2r1fB1 ILE 233 HG13 0.13 -0.11 -0.02 -0.04 1.21 1.18 2r1fB1 ILE 233 HG23 -0.12 -0.01 -0.06 -0.04 0.93 0.71 2r1fB1 ILE 233 HD13 0.11 0.01 -0.02 -0.04 0.88 0.94 2r1fB1 ASN 234 H 0.01 0.78 0.07 -0.55 8.53 8.85 2r1fB1 ASN 234 HA -0.03 -0.02 0.51 -0.75 4.76 4.47 2r1fB1 ASN 234 HB2 -0.00 0.17 0.22 -0.04 2.88 3.22 2r1fB1 ASN 234 HB3 -0.02 -0.09 -0.03 -0.04 2.79 2.61 2r1fB1 ASN 234 HD21 -0.02 0.22 -0.04 -0.04 7.03 7.16 2r1fB1 ASN 234 HD22 0.02 0.46 -0.15 -0.04 7.74 8.03 2r1fB1 ARG 235 H 0.00 0.56 -0.19 -0.55 8.46 8.27 2r1fB1 ARG 235 HA -0.05 -0.01 0.43 -0.75 4.34 3.96 2r1fB1 ARG 235 HB2 0.04 0.07 0.14 -0.04 1.90 2.12 2r1fB1 ARG 235 HB3 -0.02 -0.02 -0.10 -0.04 1.80 1.62 2r1fB1 ARG 235 HG2 -0.15 -0.10 0.07 -0.04 1.67 1.44 2r1fB1 ARG 235 HG3 -0.12 0.16 0.10 -0.04 1.67 1.77 2r1fB1 ARG 235 HD2 -0.05 -0.08 -0.00 -0.04 3.22 3.05 2r1fB1 ARG 235 HD3 -0.12 0.25 0.01 -0.04 3.22 3.31 2r1fB1 LEU 236 H 0.02 0.53 -0.14 -0.55 8.37 8.23 2r1fB1 LEU 236 HA -0.01 -0.06 0.42 -0.75 4.35 3.95 2r1fB1 LEU 236 HB2 0.02 0.05 0.12 -0.04 1.64 1.79 2r1fB1 LEU 236 HB3 -0.03 0.14 0.18 -0.04 1.64 1.89 2r1fB1 LEU 236 HG -0.04 0.04 -0.17 -0.04 1.64 1.43 2r1fB1 LEU 236 HD13 0.01 -0.02 0.01 -0.04 0.93 0.89 2r1fB1 LEU 236 HD23 0.00 -0.02 -0.10 -0.04 0.89 0.74 2r1fB1 ARG 237 H -0.04 0.57 -0.21 -0.55 8.46 8.23 2r1fB1 ARG 237 HA -0.05 -0.02 0.44 -0.75 4.34 3.96 2r1fB1 ARG 237 HB2 -0.07 0.10 0.15 -0.04 1.90 2.05 2r1fB1 ARG 237 HB3 -0.04 0.13 0.16 -0.04 1.80 2.01 2r1fB1 ARG 237 HG2 -0.04 -0.05 -0.07 -0.04 1.67 1.47 2r1fB1 ARG 237 HG3 -0.06 -0.04 0.01 -0.04 1.67 1.53 2r1fB1 ARG 237 HD2 -0.04 -0.05 -0.02 -0.04 3.22 3.07 2r1fB1 ARG 237 HD3 -0.05 -0.05 -0.01 -0.04 3.22 3.07 2r1fB1 ILE 238 H -0.03 0.41 -0.15 -0.55 8.25 7.93 2r1fB1 ILE 238 HA -0.02 0.10 0.56 -0.75 4.18 4.07 2r1fB1 ILE 238 HB -0.02 -0.09 0.13 -0.04 1.89 1.86 2r1fB1 ILE 238 HG12 -0.04 0.21 0.11 -0.04 1.49 1.74 2r1fB1 ILE 238 HG13 -0.03 -0.03 -0.20 -0.04 1.21 0.91 2r1fB1 ILE 238 HG23 -0.02 0.01 -0.00 -0.04 0.93 0.87 2r1fB1 ILE 238 HD13 -0.03 -0.04 -0.03 -0.04 0.88 0.74 2r1fB1 GLY 239 H -0.02 0.43 -0.24 -0.55 8.43 8.05 2r1fB1 GLY 239 HA2 -0.01 0.01 0.15 -0.51 4.01 3.65 2r1fB1 GLY 239 HA3 -0.01 0.08 0.46 -0.51 4.01 4.03 2r1fB1 ARG 241 HA -0.04 -0.13 0.24 -0.75 4.34 3.66 2r1fB1 ARG 241 HB2 -0.05 -0.09 0.06 -0.04 1.90 1.78 2r1fB1 ARG 241 HB3 -0.07 0.19 0.02 -0.04 1.80 1.90 2r1fB1 ARG 241 HG2 -0.01 0.20 -0.27 -0.04 1.67 1.55 2r1fB1 ARG 241 HG3 -0.01 -0.04 0.10 -0.04 1.67 1.67 2r1fB1 ARG 241 HD2 0.01 -0.10 -0.06 -0.04 3.22 3.03 2r1fB1 ARG 241 HD3 0.02 0.12 -0.44 -0.04 3.22 2.88 2r1fB1 LEU 242 H -0.07 0.16 0.20 -0.55 8.37 8.11 2r1fB1 LEU 242 HA 0.02 0.14 0.32 -0.75 4.35 4.07 2r1fB1 LEU 242 HB2 -0.09 -0.07 0.12 -0.04 1.64 1.56 2r1fB1 LEU 242 HB3 -0.04 -0.06 0.02 -0.04 1.64 1.51 2r1fB1 LEU 242 HG -0.03 0.02 0.00 -0.04 1.64 1.59 2r1fB1 LEU 242 HD13 -0.09 -0.02 -0.08 -0.04 0.93 0.69 2r1fB1 LEU 242 HD23 0.09 -0.00 -0.06 -0.04 0.89 0.88 2r1fB1 GLN 243 H -0.24 0.49 -0.02 -0.55 8.47 8.15 2r1fB1 GLN 243 HA -1.09 -0.08 -0.02 -0.75 4.36 2.42 2r1fB1 GLN 243 HB2 -0.31 0.16 -0.24 -0.04 2.15 1.72 2r1fB1 GLN 243 HB3 -0.75 -0.11 0.11 -0.04 2.02 1.22 2r1fB1 GLN 243 HG2 -0.50 -0.06 0.03 -0.04 2.40 1.83 2r1fB1 GLN 243 HG3 -0.25 0.13 -0.27 -0.04 2.39 1.96 2r1fB1 GLN 243 HE21 0.06 -0.08 -0.01 -0.04 6.97 6.90 2r1fB1 GLN 243 HE22 0.10 0.03 0.01 -0.04 7.69 7.79 2r1fB1 THR 244 H -0.17 0.05 -0.15 -0.55 8.28 7.47 2r1fB1 THR 244 HA 0.07 0.20 0.92 -0.75 4.39 4.83 2r1fB1 THR 244 HB 0.10 0.15 -0.06 -0.04 4.32 4.46 2r1fB1 THR 244 HG23 -0.23 -0.01 -0.07 -0.04 1.22 0.87 2r1fB1 ASP 245 H 0.15 0.24 0.12 -0.55 8.40 8.36 2r1fB1 ASP 245 HA 0.22 0.01 0.32 -0.75 4.63 4.42 2r1fB1 ASP 245 HB2 0.11 0.06 0.11 -0.04 2.71 2.96 2r1fB1 ASP 245 HB3 0.08 -0.00 -0.03 -0.04 2.70 2.71 2r1fB1 PRO 246 HA -0.04 0.07 0.52 -0.51 4.44 4.47 2r1fB1 PRO 246 HB2 -0.03 0.03 -0.05 -0.04 2.28 2.19 2r1fB1 PRO 246 HB3 -0.02 0.09 0.06 -0.04 2.02 2.11 2r1fB1 PRO 246 HG2 0.03 0.12 -0.14 -0.04 2.03 2.00 2r1fB1 PRO 246 HG3 0.02 0.08 0.05 -0.04 2.03 2.15 2r1fB1 PRO 246 HD2 0.05 0.05 -0.12 -0.04 3.68 3.63 2r1fB1 PRO 246 HD3 0.08 0.07 0.09 -0.04 3.65 3.85 2r1fB1 THR 247 H 0.01 0.28 -0.31 -0.55 8.28 7.71 2r1fB1 THR 247 HA 0.04 0.08 0.49 -0.75 4.39 4.25 2r1fB1 THR 247 HB 0.10 0.21 0.14 -0.04 4.32 4.73 2r1fB1 THR 247 HG23 -0.06 -0.01 0.04 -0.04 1.22 1.15 2r1fB1 VAL 248 H 0.09 0.26 -0.09 -0.55 8.24 7.95 2r1fB1 VAL 248 HA 0.10 -0.03 0.40 -0.75 4.13 3.85 2r1fB1 VAL 248 HB 0.06 0.13 0.06 -0.04 2.12 2.33 2r1fB1 VAL 248 HG13 0.04 -0.01 -0.17 -0.04 0.97 0.78 2r1fB1 VAL 248 HG23 0.23 -0.01 -0.00 -0.04 0.95 1.13 2r1fB1 ILE 249 H -0.04 0.43 -0.16 -0.55 8.25 7.94 2r1fB1 ILE 249 HA -0.22 -0.00 0.39 -0.75 4.18 3.59 2r1fB1 ILE 249 HB -0.21 0.10 0.16 -0.04 1.89 1.90 2r1fB1 ILE 249 HG12 -0.49 -0.05 -0.05 -0.04 1.49 0.86 2r1fB1 ILE 249 HG13 -0.12 0.09 -0.03 -0.04 1.21 1.11 2r1fB1 ILE 249 HG23 -0.98 -0.01 -0.08 -0.04 0.93 -0.17 2r1fB1 ILE 249 HD13 -0.17 -0.02 -0.10 -0.04 0.88 0.54 2r1fB1 TYR 250 H 0.02 0.50 -0.10 -0.55 8.29 8.16 2r1fB1 TYR 250 HA -0.20 0.01 0.49 -0.75 4.56 4.10 2r1fB1 TYR 250 HB2 -0.17 0.08 0.19 -0.04 3.06 3.12 2r1fB1 TYR 250 HB3 -0.26 0.03 0.13 -0.04 2.98 2.83 2r1fB1 TYR 250 HD2 -0.85 0.04 -0.04 -0.04 7.15 6.26 2r1fB1 TYR 250 HE2 -0.33 -0.09 -0.03 -0.04 6.85 6.36 2r1fB1 GLY 251 H 0.04 0.46 -0.27 -0.55 8.43 8.12 2r1fB1 GLY 251 HA2 -0.01 -0.07 0.21 -0.51 4.01 3.63 2r1fB1 GLY 251 HA3 0.12 -0.12 0.23 -0.51 4.01 3.73 2r1fB1 GLY 253 HA2 -0.27 0.05 0.29 -0.51 4.01 3.57 2r1fB1 GLY 253 HA3 -0.15 -0.16 0.42 -0.51 4.01 3.62 2r1fB1 GLU 254 H -0.08 0.09 0.16 -0.55 8.60 8.23 2r1fB1 GLU 254 HA -0.02 0.22 0.62 -0.75 4.29 4.36 2r1fB1 GLU 254 HB2 -0.03 0.03 0.18 -0.04 2.09 2.23 2r1fB1 GLU 254 HB3 -0.05 -0.02 0.10 -0.04 1.99 1.98 2r1fB1 GLU 254 HG2 -0.05 -0.04 0.11 -0.04 2.34 2.32 2r1fB1 GLU 254 HG3 -0.03 0.03 -0.08 -0.04 2.34 2.22 2r1fB1 ARG 255 H -0.01 0.14 -0.39 -0.55 8.46 7.65 2r1fB1 ARG 255 HA -0.00 0.10 0.66 -0.75 4.34 4.34 2r1fB1 ARG 255 HB2 0.01 0.11 -0.07 -0.04 1.90 1.91 2r1fB1 ARG 255 HB3 0.01 -0.04 0.03 -0.04 1.80 1.75 2r1fB1 ARG 255 HG2 -0.01 -0.01 -0.04 -0.04 1.67 1.57 2r1fB1 ARG 255 HG3 -0.01 -0.03 -0.01 -0.04 1.67 1.57 2r1fB1 ARG 255 HD2 -0.00 -0.03 -0.01 -0.04 3.22 3.14 2r1fB1 ARG 255 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.13 2r1fB1 TYR 256 H 0.11 0.35 -0.19 -0.55 8.29 8.01 2r1fB1 TYR 256 HA -0.02 -0.02 0.59 -0.75 4.56 4.35 2r1fB1 TYR 256 HB2 -0.03 0.14 0.15 -0.04 3.06 3.28 2r1fB1 TYR 256 HB3 -0.04 0.17 0.20 -0.04 2.98 3.26 2r1fB1 TYR 256 HD2 -0.01 0.07 -0.02 -0.04 7.15 7.15 2r1fB1 TYR 256 HE2 0.00 0.02 -0.21 -0.04 6.85 6.62 2r1fB1 ASN 257 H -0.33 0.10 0.23 -0.55 8.53 7.99 2r1fB1 ASN 257 HA -0.19 0.26 0.81 -0.75 4.76 4.88 2r1fB1 ASN 257 HB2 -0.12 -0.02 0.17 -0.04 2.88 2.88 2r1fB1 ASN 257 HB3 -0.10 0.11 -0.03 -0.04 2.79 2.73 2r1fB1 ASN 257 HD21 -0.06 -0.05 -0.00 -0.04 7.03 6.87 2r1fB1 ASN 257 HD22 -0.07 0.01 0.02 -0.04 7.74 7.66 2r1fB1 GLY 258 H -1.62 0.14 -0.11 -0.55 8.43 6.29 2r1fB1 GLY 258 HA2 -0.53 0.05 0.27 -0.51 4.01 3.29 2r1fB1 GLY 258 HA3 -0.26 0.19 0.74 -0.51 4.01 4.18 2r1fB1 LYS 259 H -0.36 0.01 -0.13 -0.55 8.42 7.38 2r1fB1 LYS 259 HA -0.03 0.21 0.84 -0.75 4.32 4.60 2r1fB1 LYS 259 HB2 -0.07 -0.03 -0.02 -0.04 1.87 1.71 2r1fB1 LYS 259 HB3 -0.03 -0.03 -0.02 -0.04 1.79 1.68 2r1fB1 LYS 259 HG2 -0.11 0.02 -0.30 -0.04 1.46 1.03 2r1fB1 LYS 259 HG3 -0.06 0.01 -0.07 -0.04 1.46 1.29 2r1fB1 LYS 259 HD2 -0.02 -0.04 -0.04 -0.04 1.69 1.54 2r1fB1 LYS 259 HD3 -0.04 0.09 -0.12 -0.04 1.68 1.57 2r1fB1 LYS 259 HE2 -0.02 0.00 -0.04 -0.04 2.99 2.89 2r1fB1 LYS 259 HE3 -0.05 0.05 -0.07 -0.04 2.99 2.89 2r1fB1 LEU 260 H 0.05 0.23 0.03 -0.55 8.37 8.13 2r1fB1 LEU 260 HA 0.10 0.12 0.78 -0.75 4.35 4.60 2r1fB1 LEU 260 HB2 0.22 0.05 -0.21 -0.04 1.64 1.67 2r1fB1 LEU 260 HB3 0.10 -0.00 0.11 -0.04 1.64 1.81 2r1fB1 LEU 260 HG 0.02 0.04 -0.16 -0.04 1.64 1.51 2r1fB1 LEU 260 HD13 0.06 -0.00 -0.10 -0.04 0.93 0.85 2r1fB1 LEU 260 HD23 0.06 -0.01 -0.05 -0.04 0.89 0.86 2r1fB1 SER 261 H 0.02 0.12 0.04 -0.55 8.46 8.09 2r1fB1 SER 261 HA 0.00 0.23 0.63 -0.75 4.49 4.60 2r1fB1 SER 261 HB2 -0.01 -0.05 0.18 -0.04 3.95 4.03 2r1fB1 SER 261 HB3 -0.00 0.10 0.05 -0.04 3.93 4.04 2r1fB1 ARG 262 H -0.01 0.18 0.17 -0.55 8.46 8.24 2r1fB1 ARG 262 HA -0.07 0.17 0.51 -0.75 4.34 4.20 2r1fB1 ARG 262 HB2 -0.02 0.03 0.13 -0.04 1.90 2.01 2r1fB1 ARG 262 HB3 -0.02 -0.01 0.07 -0.04 1.80 1.80 2r1fB1 ARG 262 HG2 -0.04 0.02 -0.02 -0.04 1.67 1.59 2r1fB1 ARG 262 HG3 -0.03 0.04 0.04 -0.04 1.67 1.68 2r1fB1 ARG 262 HD2 -0.01 0.00 -0.00 -0.04 3.22 3.18 2r1fB1 ARG 262 HD3 -0.01 -0.02 -0.05 -0.04 3.22 3.10 2r1fB1 ALA 263 H -0.02 0.04 -0.09 -0.55 8.40 7.79 2r1fB1 ALA 263 HA -0.02 0.16 0.42 -0.75 4.34 4.15 2r1fB1 ALA 263 HB3 -0.01 0.02 0.02 -0.04 1.41 1.40 2r1fB1 ASP 264 H -0.01 -0.02 -0.40 -0.55 8.40 7.42 2r1fB1 ASP 264 HA 0.01 0.13 0.46 -0.75 4.63 4.48 2r1fB1 ASP 264 HB2 0.00 0.13 0.05 -0.04 2.71 2.86 2r1fB1 ASP 264 HB3 0.03 0.11 -0.04 -0.04 2.70 2.76 2r1fB1 LEU 265 H -0.09 0.25 -0.25 -0.55 8.37 7.74 2r1fB1 LEU 265 HA -0.15 0.03 0.40 -0.75 4.35 3.88 2r1fB1 LEU 265 HB2 -0.27 0.12 0.01 -0.04 1.64 1.47 2r1fB1 LEU 265 HB3 -0.82 -0.03 0.03 -0.04 1.64 0.78 2r1fB1 LEU 265 HG -0.16 0.21 0.04 -0.04 1.64 1.69 2r1fB1 LEU 265 HD13 -0.33 -0.01 -0.04 -0.04 0.93 0.50 2r1fB1 LEU 265 HD23 -0.25 -0.02 -0.09 -0.04 0.89 0.49 2r1fB1 GLU 266 H -0.05 0.09 -0.64 -0.55 8.60 7.46 2r1fB1 GLU 266 HA -0.00 0.14 0.55 -0.75 4.29 4.22 2r1fB1 GLU 266 HB2 -0.02 -0.02 0.09 -0.04 2.09 2.10 2r1fB1 GLU 266 HB3 -0.00 -0.04 0.01 -0.04 1.99 1.92 2r1fB1 GLU 266 HG2 -0.00 0.00 -0.02 -0.04 2.34 2.28 2r1fB1 GLU 266 HG3 -0.04 0.00 -0.12 -0.04 2.34 2.14 2r1fB1 THR 267 H -0.00 0.21 -0.30 -0.55 8.28 7.64 2r1fB1 THR 267 HA 0.02 0.10 0.66 -0.75 4.39 4.41 2r1fB1 THR 267 HB 0.02 0.02 0.12 -0.04 4.32 4.43 2r1fB1 THR 267 HG23 0.02 0.00 -0.08 -0.04 1.22 1.12 2r1fB1 PRO 268 HA 0.05 0.02 0.50 -0.51 4.44 4.50 2r1fB1 PRO 268 HB2 0.03 -0.04 0.06 -0.04 2.28 2.29 2r1fB1 PRO 268 HB3 0.03 0.05 0.05 -0.04 2.02 2.11 2r1fB1 PRO 268 HG2 0.02 -0.03 0.10 -0.04 2.03 2.08 2r1fB1 PRO 268 HG3 0.03 0.11 0.08 -0.04 2.03 2.20 2r1fB1 PRO 268 HD2 0.02 0.01 0.22 -0.04 3.68 3.90 2r1fB1 PRO 268 HD3 0.02 0.31 0.39 -0.04 3.65 4.32 2r1fB1 THR 269 H 0.06 0.19 0.33 -0.55 8.28 8.31 2r1fB1 THR 269 HA 0.06 0.18 0.53 -0.75 4.39 4.40 2r1fB1 THR 269 HB 0.10 0.02 0.25 -0.04 4.32 4.66 2r1fB1 THR 269 HG23 0.05 0.08 -0.09 -0.04 1.22 1.22 2r1fB1 ALA 270 H 0.10 0.20 0.16 -0.55 8.40 8.32 2r1fB1 ALA 270 HA -0.01 0.14 0.39 -0.75 4.34 4.11 2r1fB1 ALA 270 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 2r1fB1 TYR 271 H 0.25 -0.01 -0.31 -0.55 8.29 7.66 2r1fB1 TYR 271 HA 0.02 0.20 0.80 -0.75 4.56 4.83 2r1fB1 TYR 271 HB2 0.09 -0.04 0.06 -0.04 3.06 3.13 2r1fB1 TYR 271 HB3 0.07 0.09 0.08 -0.04 2.98 3.18 2r1fB1 TYR 271 HD2 0.02 -0.04 -0.03 -0.04 7.15 7.07 2r1fB1 TYR 271 HE2 -0.01 0.09 -0.12 -0.04 6.85 6.77 2r1fB1 ASN 272 H 0.12 0.13 -0.18 -0.55 8.53 8.05 2r1fB1 ASN 272 HA 0.13 -0.01 0.28 -0.75 4.76 4.42 2r1fB1 ASN 272 HB2 0.10 0.05 0.19 -0.04 2.88 3.18 2r1fB1 ASN 272 HB3 0.09 -0.01 0.27 -0.04 2.79 3.09 2r1fB1 ASN 272 HD21 0.05 0.23 -0.18 -0.04 7.03 7.09 2r1fB1 ASN 272 HD22 0.06 0.51 -0.04 -0.04 7.74 8.23 2r1fB1 THR 273 H 0.08 0.18 0.24 -0.55 8.28 8.23 2r1fB1 THR 273 HA -0.01 0.29 0.47 -0.75 4.39 4.39 2r1fB1 THR 273 HB -0.09 -0.16 0.25 -0.04 4.32 4.29 2r1fB1 THR 273 HG23 -0.04 0.12 0.04 -0.04 1.22 1.31 2r1fB1 TYR 274 H 0.23 0.02 -0.42 -0.55 8.29 7.57 2r1fB1 TYR 274 HA 0.01 0.15 0.80 -0.75 4.56 4.76 2r1fB1 TYR 274 HB2 0.02 0.09 0.04 -0.04 3.06 3.18 2r1fB1 TYR 274 HB3 0.02 0.06 0.00 -0.04 2.98 3.02 2r1fB1 TYR 274 HD2 0.02 -0.01 -0.06 -0.04 7.15 7.06 2r1fB1 TYR 274 HE2 0.02 -0.04 -0.21 -0.04 6.85 6.58 2r1fB1 THR 275 H 0.11 0.16 -0.11 -0.55 8.28 7.89 2r1fB1 THR 275 HA 0.07 0.18 0.83 -0.75 4.39 4.71 2r1fB1 THR 275 HB 0.04 -0.04 -0.01 -0.04 4.32 4.27 2r1fB1 THR 275 HG23 0.07 -0.00 -0.25 -0.04 1.22 1.00 2r1fB1 ILE 276 H 0.04 0.51 0.23 -0.55 8.25 8.48 2r1fB1 ILE 276 HA 0.01 0.08 0.71 -0.75 4.18 4.23 2r1fB1 ILE 276 HB -0.01 0.02 -0.02 -0.04 1.89 1.84 2r1fB1 ILE 276 HG12 0.00 -0.03 -0.51 -0.04 1.49 0.91 2r1fB1 ILE 276 HG13 -0.02 0.02 -0.67 -0.04 1.21 0.50 2r1fB1 ILE 276 HG23 0.01 0.01 -0.06 -0.04 0.93 0.84 2r1fB1 ILE 276 HD13 -0.05 0.05 -0.37 -0.04 0.88 0.46 2r1fB1 THR 277 H -0.00 0.11 0.11 -0.55 8.28 7.94 2r1fB1 THR 277 HA -0.02 0.16 0.74 -0.75 4.39 4.52 2r1fB1 THR 277 HB -0.00 -0.08 0.09 -0.04 4.32 4.28 2r1fB1 THR 277 HG23 -0.01 0.03 -0.14 -0.04 1.22 1.07 2r1fB1 GLY 278 H -0.02 0.13 0.03 -0.55 8.43 8.02 2r1fB1 GLY 278 HA2 -0.01 0.04 0.27 -0.51 4.01 3.80 2r1fB1 GLY 278 HA3 -0.01 0.14 0.59 -0.51 4.01 4.22 2r1fB1 LEU 279 H -0.01 0.07 0.13 -0.55 8.37 8.02 2r1fB1 LEU 279 HA -0.05 0.10 0.62 -0.75 4.35 4.27 2r1fB1 LEU 279 HB2 -0.01 -0.08 0.11 -0.04 1.64 1.62 2r1fB1 LEU 279 HB3 -0.04 0.13 0.04 -0.04 1.64 1.73 2r1fB1 LEU 279 HG 0.03 -0.04 -0.03 -0.04 1.64 1.55 2r1fB1 LEU 279 HD13 0.11 -0.01 0.01 -0.04 0.93 0.99 2r1fB1 LEU 279 HD23 -0.03 0.00 -0.02 -0.04 0.89 0.80 2r1fB1 PRO 280 HA -0.19 0.23 0.58 -0.51 4.44 4.56 2r1fB1 PRO 280 HB2 -0.30 -0.03 0.09 -0.04 2.28 1.99 2r1fB1 PRO 280 HB3 -0.08 0.06 0.20 -0.04 2.02 2.16 2r1fB1 PRO 280 HG2 -0.04 0.11 0.05 -0.04 2.03 2.11 2r1fB1 PRO 280 HG3 0.01 -0.03 0.10 -0.04 2.03 2.08 2r1fB1 PRO 280 HD2 -0.07 0.02 0.22 -0.04 3.68 3.81 2r1fB1 PRO 280 HD3 -0.06 0.15 0.16 -0.04 3.65 3.86 2r1fB1 PRO 281 HA -0.09 0.06 0.25 -0.51 4.44 4.15 2r1fB1 PRO 281 HB2 -0.12 -0.01 -0.05 -0.04 2.28 2.05 2r1fB1 PRO 281 HB3 -0.07 -0.03 0.08 -0.04 2.02 1.96 2r1fB1 PRO 281 HG2 -0.38 -0.06 0.02 -0.04 2.03 1.56 2r1fB1 PRO 281 HG3 -0.21 0.06 0.09 -0.04 2.03 1.93 2r1fB1 PRO 281 HD2 -1.54 0.02 0.05 -0.04 3.68 2.17 2r1fB1 PRO 281 HD3 -0.49 0.47 0.22 -0.04 3.65 3.81 2r1fB1 GLY 282 H -0.10 0.23 -0.26 -0.55 8.43 7.75 2r1fB1 GLY 282 HA2 -0.03 0.09 0.39 -0.51 4.01 3.95 2r1fB1 GLY 282 HA3 0.11 -0.01 0.34 -0.51 4.01 3.94 2r1fB1 ALA 283 H 0.02 0.13 0.06 -0.55 8.40 8.06 2r1fB1 ALA 283 HA -0.11 0.12 0.36 -0.75 4.34 3.96 2r1fB1 ALA 283 HB3 -0.10 0.03 -0.17 -0.04 1.41 1.13 2r1fB1 ILE 284 H -0.20 0.14 0.12 -0.55 8.25 7.76 2r1fB1 ILE 284 HA -1.26 0.21 0.86 -0.75 4.18 3.24 2r1fB1 ILE 284 HB -0.27 0.03 0.04 -0.04 1.89 1.65 2r1fB1 ILE 284 HG12 -0.16 -0.04 -0.15 -0.04 1.49 1.10 2r1fB1 ILE 284 HG13 -0.13 0.06 -0.29 -0.04 1.21 0.80 2r1fB1 ILE 284 HG23 -0.27 0.00 -0.10 -0.04 0.93 0.53 2r1fB1 ILE 284 HD13 -0.09 0.01 -0.18 -0.04 0.88 0.58 2r1fB1 ALA 285 H -0.14 0.21 0.04 -0.55 8.40 7.97 2r1fB1 ALA 285 HA -0.03 0.07 0.33 -0.75 4.34 3.95 2r1fB1 ALA 285 HB3 -0.05 0.04 -0.15 -0.04 1.41 1.21 2r1fB1 THR 286 H -0.05 0.20 0.05 -0.55 8.28 7.93 2r1fB1 THR 286 HA 0.01 0.17 0.79 -0.75 4.39 4.60 2r1fB1 THR 286 HB 0.09 -0.06 0.16 -0.04 4.32 4.46 2r1fB1 THR 286 HG23 0.15 0.05 -0.12 -0.04 1.22 1.26 2r1fB1 PRO 287 HA -0.06 -0.00 0.58 -0.51 4.44 4.45 2r1fB1 PRO 287 HB2 -0.08 0.03 -0.10 -0.04 2.28 2.09 2r1fB1 PRO 287 HB3 -0.10 0.02 -0.35 -0.04 2.02 1.55 2r1fB1 PRO 287 HG2 -0.12 0.04 0.07 -0.04 2.03 1.98 2r1fB1 PRO 287 HG3 -0.19 0.12 0.07 -0.04 2.03 2.00 2r1fB1 PRO 287 HD2 -0.07 0.18 0.35 -0.04 3.68 4.09 2r1fB1 PRO 287 HD3 -0.11 0.26 0.30 -0.04 3.65 4.05 2r1fB1 GLY 288 H -0.07 0.08 0.18 -0.55 8.43 8.07 2r1fB1 GLY 288 HA2 -0.24 0.26 0.73 -0.51 4.01 4.25 2r1fB1 GLY 288 HA3 -0.12 -0.01 0.40 -0.51 4.01 3.77 2r1fB1 ALA 289 H -0.20 0.24 0.17 -0.55 8.40 8.06 2r1fB1 ALA 289 HA 0.08 0.14 0.42 -0.75 4.34 4.22 2r1fB1 ALA 289 HB3 0.15 0.04 0.09 -0.04 1.41 1.65 2r1fB1 ASP 290 H -0.03 0.02 -0.26 -0.55 8.40 7.59 2r1fB1 ASP 290 HA 0.01 0.14 0.44 -0.75 4.63 4.47 2r1fB1 ASP 290 HB2 -0.00 0.06 0.00 -0.04 2.71 2.73 2r1fB1 ASP 290 HB3 -0.01 0.03 0.06 -0.04 2.70 2.74 2r1fB1 SER 291 H -0.02 0.07 -0.24 -0.55 8.46 7.72 2r1fB1 SER 291 HA 0.01 0.09 0.30 -0.75 4.49 4.13 2r1fB1 SER 291 HB2 -0.04 0.02 0.11 -0.04 3.95 4.00 2r1fB1 SER 291 HB3 -0.02 0.22 0.06 -0.04 3.93 4.16 2r1fB1 LEU 292 H -0.01 0.46 -0.09 -0.55 8.37 8.18 2r1fB1 LEU 292 HA -0.03 0.13 0.43 -0.75 4.35 4.12 2r1fB1 LEU 292 HB2 -0.00 0.09 0.00 -0.04 1.64 1.69 2r1fB1 LEU 292 HB3 0.06 0.02 0.00 -0.04 1.64 1.68 2r1fB1 LEU 292 HG 0.03 0.00 -0.12 -0.04 1.64 1.51 2r1fB1 LEU 292 HD13 -0.11 0.02 -0.08 -0.04 0.93 0.72 2r1fB1 LEU 292 HD23 0.11 -0.01 -0.22 -0.04 0.89 0.73 2r1fB1 LYS 293 H 0.04 0.36 -0.37 -0.55 8.42 7.90 2r1fB1 LYS 293 HA 0.11 0.07 0.46 -0.75 4.32 4.21 2r1fB1 LYS 293 HB2 0.06 0.07 0.11 -0.04 1.87 2.07 2r1fB1 LYS 293 HB3 0.04 0.09 0.06 -0.04 1.79 1.95 2r1fB1 LYS 293 HG2 0.06 0.03 -0.04 -0.04 1.46 1.47 2r1fB1 LYS 293 HG3 0.04 -0.01 0.02 -0.04 1.46 1.48 2r1fB1 LYS 293 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.61 2r1fB1 LYS 293 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.61 2r1fB1 LYS 293 HE2 -0.02 0.04 -0.03 -0.04 2.99 2.93 2r1fB1 LYS 293 HE3 -0.06 0.02 -0.01 -0.04 2.99 2.89 2r1fB1 ALA 294 H 0.04 0.25 -0.29 -0.55 8.40 7.85 2r1fB1 ALA 294 HA 0.06 0.15 0.36 -0.75 4.34 4.16 2r1fB1 ALA 294 HB3 0.03 -0.01 0.01 -0.04 1.41 1.40 2r1fB1 ALA 295 H 0.04 0.51 -0.10 -0.55 8.40 8.30 2r1fB1 ALA 295 HA 0.12 0.02 0.53 -0.75 4.34 4.26 2r1fB1 ALA 295 HB3 -0.01 -0.01 0.14 -0.04 1.41 1.49 2r1fB1 ALA 296 H 0.06 0.24 -0.35 -0.55 8.40 7.80 2r1fB1 ALA 296 HA 0.01 0.07 0.57 -0.75 4.34 4.23 2r1fB1 ALA 296 HB3 0.03 -0.01 0.04 -0.04 1.41 1.43 2r1fB1 HIS 297 H 0.12 0.55 -0.16 -0.55 8.41 8.38 2r1fB1 HIS 297 HA 0.00 0.13 0.75 -0.75 4.63 4.76 2r1fB1 HIS 297 HB2 0.00 0.01 0.18 -0.04 3.26 3.42 2r1fB1 HIS 297 HB3 -0.01 -0.07 0.12 -0.04 3.20 3.21 2r1fB1 HIS 297 HD2 0.01 -0.06 -0.17 -0.04 6.97 6.70 2r1fB1 HIS 297 HE1 -0.02 0.03 -0.02 -0.04 7.75 7.69 2r1fB1 PRO 298 HA 0.03 -0.01 0.65 -0.51 4.44 4.60 2r1fB1 PRO 298 HB2 0.01 0.04 0.01 -0.04 2.28 2.30 2r1fB1 PRO 298 HB3 0.04 0.04 -0.00 -0.04 2.02 2.05 2r1fB1 PRO 298 HG2 -0.02 -0.02 -0.10 -0.04 2.03 1.86 2r1fB1 PRO 298 HG3 -0.01 0.03 -0.05 -0.04 2.03 1.97 2r1fB1 PRO 298 HD2 -0.04 0.09 -0.13 -0.04 3.68 3.56 2r1fB1 PRO 298 HD3 0.03 0.26 -0.39 -0.04 3.65 3.51 2r1fB1 ALA 299 H -0.01 0.25 0.20 -0.55 8.40 8.29 2r1fB1 ALA 299 HA -0.01 0.09 0.58 -0.75 4.34 4.24 2r1fB1 ALA 299 HB3 -0.05 -0.03 -0.06 -0.04 1.41 1.23 2r1fB1 LYS 300 H -0.03 0.10 0.07 -0.55 8.42 8.01 2r1fB1 LYS 300 HA -0.04 0.23 0.68 -0.75 4.32 4.44 2r1fB1 LYS 300 HB2 -0.04 -0.07 0.23 -0.04 1.87 1.95 2r1fB1 LYS 300 HB3 -0.04 0.04 0.08 -0.04 1.79 1.82 2r1fB1 LYS 300 HG2 -0.01 -0.02 0.05 -0.04 1.46 1.44 2r1fB1 LYS 300 HG3 -0.02 -0.05 0.05 -0.04 1.46 1.40 2r1fB1 LYS 300 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.59 2r1fB1 LYS 300 HD3 -0.02 0.12 -0.13 -0.04 1.68 1.61 2r1fB1 LYS 300 HE2 -0.01 0.06 -0.01 -0.04 2.99 2.98 2r1fB1 LYS 300 HE3 0.01 0.05 -0.01 -0.04 2.99 2.99 2r1fB1 THR 301 H -0.05 0.41 0.06 -0.55 8.28 8.14 2r1fB1 THR 301 HA -0.17 0.21 0.89 -0.75 4.39 4.56 2r1fB1 THR 301 HB -0.44 -0.04 0.06 -0.04 4.32 3.87 2r1fB1 THR 301 HG23 -0.02 -0.01 -0.27 -0.04 1.22 0.88 2r1fB1 PRO 302 HA -0.08 0.30 0.81 -0.51 4.44 4.97 2r1fB1 PRO 302 HB2 -0.08 -0.01 0.15 -0.04 2.28 2.30 2r1fB1 PRO 302 HB3 -0.09 0.06 0.07 -0.04 2.02 2.02 2r1fB1 PRO 302 HG2 -0.25 -0.05 -0.03 -0.04 2.03 1.66 2r1fB1 PRO 302 HG3 -0.16 0.04 0.03 -0.04 2.03 1.90 2r1fB1 PRO 302 HD2 -0.72 0.03 0.11 -0.04 3.68 3.06 2r1fB1 PRO 302 HD3 -0.27 0.16 0.16 -0.04 3.65 3.66 2r1fB1 TYR 303 H -0.11 -0.01 -0.35 -0.55 8.29 7.27 2r1fB1 TYR 303 HA 0.08 0.00 0.25 -0.75 4.56 4.14 2r1fB1 TYR 303 HB2 0.07 0.03 -0.04 -0.04 3.06 3.08 2r1fB1 TYR 303 HB3 0.22 0.03 -0.01 -0.04 2.98 3.17 2r1fB1 TYR 303 HD2 -0.00 -0.04 -0.29 -0.04 7.15 6.78 2r1fB1 TYR 303 HE2 -0.01 0.00 -0.08 -0.04 6.85 6.72 2r1fB1 LEU 304 H 0.23 0.44 0.46 -0.55 8.37 8.95 2r1fB1 LEU 304 HA -0.08 0.24 0.81 -0.75 4.35 4.57 2r1fB1 LEU 304 HB2 -0.05 -0.07 -0.04 -0.04 1.64 1.45 2r1fB1 LEU 304 HB3 -0.34 0.01 0.10 -0.04 1.64 1.37 2r1fB1 LEU 304 HG 0.02 0.08 -0.26 -0.04 1.64 1.44 2r1fB1 LEU 304 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 2r1fB1 LEU 304 HD23 -0.05 0.04 -0.10 -0.04 0.89 0.73 2r1fB1 TYR 305 H 0.19 0.25 0.30 -0.55 8.29 8.48 2r1fB1 TYR 305 HA -0.30 0.26 0.86 -0.75 4.56 4.63 2r1fB1 TYR 305 HB2 -0.02 -0.15 -0.02 -0.04 3.06 2.83 2r1fB1 TYR 305 HB3 -0.29 0.01 -0.07 -0.04 2.98 2.60 2r1fB1 TYR 305 HD2 -0.51 -0.03 -0.28 -0.04 7.15 6.29 2r1fB1 TYR 305 HE2 -0.15 -0.01 -0.16 -0.04 6.85 6.50 2r1fB1 PHE 306 H -0.53 0.34 0.16 -0.55 8.34 7.75 2r1fB1 PHE 306 HA -0.27 0.28 0.45 -0.75 4.62 4.33 2r1fB1 PHE 306 HB2 -0.93 -0.05 -0.05 -0.04 3.15 2.08 2r1fB1 PHE 306 HB3 -1.06 0.01 -0.01 -0.04 3.06 1.96 2r1fB1 PHE 306 HD2 -0.31 -0.03 -0.29 -0.04 7.28 6.61 2r1fB1 PHE 306 HE2 -0.57 0.04 -0.08 -0.04 7.38 6.73 2r1fB1 PHE 306 HZ -0.21 0.03 -0.06 -0.04 7.32 7.03 2r1fB1 VAL 307 H -0.03 0.46 0.25 -0.55 8.24 8.37 2r1fB1 VAL 307 HA 0.03 0.14 0.67 -0.75 4.13 4.22 2r1fB1 VAL 307 HB 0.04 0.03 -0.16 -0.04 2.12 1.98 2r1fB1 VAL 307 HG13 -0.11 0.02 -0.23 -0.04 0.97 0.60 2r1fB1 VAL 307 HG23 -0.21 0.02 0.08 -0.04 0.95 0.80 2r1fB1 ALA 308 H -0.27 0.15 0.15 -0.55 8.40 7.88 2r1fB1 ALA 308 HA -0.46 0.26 0.71 -0.75 4.34 4.10 2r1fB1 ALA 308 HB3 -0.57 -0.00 0.11 -0.04 1.41 0.91 2r1fB1 ASP 309 H -0.20 0.33 0.07 -0.55 8.40 8.05 2r1fB1 ASP 309 HA -0.01 0.26 0.76 -0.75 4.63 4.89 2r1fB1 ASP 309 HB2 -0.00 0.07 0.05 -0.04 2.71 2.78 2r1fB1 ASP 309 HB3 -0.03 0.03 -0.11 -0.04 2.70 2.55 2r1fB1 GLY 310 H 0.01 0.06 -0.14 -0.55 8.43 7.82 2r1fB1 GLY 310 HA2 0.22 0.07 0.23 -0.51 4.01 4.02 2r1fB1 GLY 310 HA3 0.14 0.22 0.57 -0.51 4.01 4.43 2r1fB1 LYS 311 H 0.00 -0.10 -0.32 -0.55 8.42 7.45 2r1fB1 LYS 311 HA 0.01 0.25 0.77 -0.75 4.32 4.60 2r1fB1 LYS 311 HB2 -0.01 -0.29 0.17 -0.04 1.87 1.69 2r1fB1 LYS 311 HB3 -0.00 0.07 0.02 -0.04 1.79 1.84 2r1fB1 LYS 311 HG2 0.00 -0.02 -0.03 -0.04 1.46 1.37 2r1fB1 LYS 311 HG3 0.01 0.06 -0.03 -0.04 1.46 1.46 2r1fB1 LYS 311 HD2 0.01 0.14 -0.36 -0.04 1.69 1.45 2r1fB1 LYS 311 HD3 0.02 -0.28 -0.50 -0.04 1.68 0.88 2r1fB1 LYS 311 HE2 0.01 0.02 -0.07 -0.04 2.99 2.92 2r1fB1 LYS 311 HE3 0.02 0.26 -0.03 -0.04 2.99 3.20 2r1fB1 GLY 312 H -0.03 -0.01 0.08 -0.55 8.43 7.93 2r1fB1 GLY 312 HA2 -0.06 0.08 -0.21 -0.51 4.01 3.30 2r1fB1 GLY 312 HA3 -0.03 0.15 0.59 -0.51 4.01 4.21 2r1fB1 GLY 313 H -0.08 -0.11 0.18 -0.55 8.43 7.87 2r1fB1 GLY 313 HA2 -0.06 0.20 0.79 -0.51 4.01 4.42 2r1fB1 GLY 313 HA3 -0.04 0.04 0.41 -0.51 4.01 3.91 2r1fB1 HIS 314 H 0.05 0.24 0.20 -0.55 8.41 8.36 2r1fB1 HIS 314 HA -0.14 0.17 0.82 -0.75 4.63 4.73 2r1fB1 HIS 314 HB2 -0.29 -0.06 -0.02 -0.04 3.26 2.84 2r1fB1 HIS 314 HB3 -0.52 0.07 -0.12 -0.04 3.20 2.59 2r1fB1 HIS 314 HD2 -0.01 -0.12 -0.52 -0.04 6.97 6.28 2r1fB1 HIS 314 HE1 -0.05 0.23 0.01 -0.04 7.75 7.89 2r1fB1 THR 315 H -0.09 0.67 0.21 -0.55 8.28 8.53 2r1fB1 THR 315 HA 0.01 0.12 0.95 -0.75 4.39 4.72 2r1fB1 THR 315 HB -0.04 0.00 0.04 -0.04 4.32 4.28 2r1fB1 THR 315 HG23 0.02 0.02 -0.03 -0.04 1.22 1.18 2r1fB1 PHE 316 H 0.07 0.16 0.17 -0.55 8.34 8.18 2r1fB1 PHE 316 HA -0.11 0.35 0.98 -0.75 4.62 5.09 2r1fB1 PHE 316 HB2 -0.91 -0.05 0.11 -0.04 3.15 2.27 2r1fB1 PHE 316 HB3 -1.42 0.03 0.01 -0.04 3.06 1.64 2r1fB1 PHE 316 HD2 -0.14 0.05 -0.08 -0.04 7.28 7.06 2r1fB1 PHE 316 HE2 -0.23 0.02 -0.21 -0.04 7.38 6.92 2r1fB1 PHE 316 HZ -0.42 0.03 -0.10 -0.04 7.32 6.80 2r1fB1 ASN 317 H 0.15 0.71 0.36 -0.55 8.53 9.20 2r1fB1 ASN 317 HA 0.28 0.17 0.88 -0.75 4.76 5.33 2r1fB1 ASN 317 HB2 0.19 0.06 -0.08 -0.04 2.88 3.00 2r1fB1 ASN 317 HB3 0.14 -0.15 0.01 -0.04 2.79 2.75 2r1fB1 ASN 317 HD21 0.07 0.03 -0.08 -0.04 7.03 7.01 2r1fB1 ASN 317 HD22 0.14 -0.08 0.09 -0.04 7.74 7.85 2r1fB1 THR 318 H 0.23 0.09 0.19 -0.55 8.28 8.24 2r1fB1 THR 318 HA 0.24 0.17 0.79 -0.75 4.39 4.83 2r1fB1 THR 318 HB 0.07 0.15 0.08 -0.04 4.32 4.58 2r1fB1 THR 318 HG23 0.05 0.00 -0.21 -0.04 1.22 1.02 2r1fB1 ASN 319 H 0.14 -0.01 0.09 -0.55 8.53 8.21 2r1fB1 ASN 319 HA 0.17 0.36 0.85 -0.75 4.76 5.38 2r1fB1 ASN 319 HB2 0.04 -0.02 0.13 -0.04 2.88 2.99 2r1fB1 ASN 319 HB3 0.07 0.18 -0.12 -0.04 2.79 2.87 2r1fB1 ASN 319 HD21 0.05 0.04 0.02 -0.04 7.03 7.10 2r1fB1 ASN 319 HD22 0.06 0.09 -0.03 -0.04 7.74 7.82 2r1fB1 LEU 320 H 0.01 0.26 0.15 -0.55 8.37 8.24 2r1fB1 LEU 320 HA -0.59 0.15 0.34 -0.75 4.35 3.50 2r1fB1 LEU 320 HB2 -0.01 0.12 0.11 -0.04 1.64 1.82 2r1fB1 LEU 320 HB3 -0.03 -0.02 0.09 -0.04 1.64 1.65 2r1fB1 LEU 320 HG -0.05 -0.05 -0.12 -0.04 1.64 1.39 2r1fB1 LEU 320 HD13 -0.11 0.01 0.03 -0.04 0.93 0.82 2r1fB1 LEU 320 HD23 0.02 0.03 -0.01 -0.04 0.89 0.89 2r1fB1 ALA 321 H -0.03 0.10 -0.09 -0.55 8.40 7.83 2r1fB1 ALA 321 HA -0.03 0.15 0.40 -0.75 4.34 4.11 2r1fB1 ALA 321 HB3 -0.01 0.03 0.04 -0.04 1.41 1.44 2r1fB1 SER 322 H -0.01 0.05 -0.18 -0.55 8.46 7.77 2r1fB1 SER 322 HA -0.00 0.11 0.49 -0.75 4.49 4.33 2r1fB1 SER 322 HB2 0.04 -0.04 0.10 -0.04 3.95 4.02 2r1fB1 SER 322 HB3 0.05 0.07 0.00 -0.04 3.93 4.01 2r1fB1 HIS 323 H -0.05 0.39 -0.23 -0.55 8.41 7.97 2r1fB1 HIS 323 HA -0.10 0.03 0.31 -0.75 4.63 4.12 2r1fB1 HIS 323 HB2 -0.49 0.01 -0.01 -0.04 3.26 2.73 2r1fB1 HIS 323 HB3 -0.58 0.09 0.13 -0.04 3.20 2.80 2r1fB1 HIS 323 HD2 -0.22 0.02 -0.11 -0.04 6.97 6.61 2r1fB1 HIS 323 HE1 -0.04 0.13 -0.19 -0.04 7.75 7.60 2r1fB1 ASN 324 H -0.09 0.62 -0.10 -0.55 8.53 8.41 2r1fB1 ASN 324 HA -0.19 0.03 0.34 -0.75 4.76 4.18 2r1fB1 ASN 324 HB2 -0.05 0.06 0.15 -0.04 2.88 3.00 2r1fB1 ASN 324 HB3 -0.05 -0.03 0.02 -0.04 2.79 2.69 2r1fB1 ASN 324 HD21 -0.00 -0.00 -0.02 -0.04 7.03 6.96 2r1fB1 ASN 324 HD22 -0.02 -0.05 -0.04 -0.04 7.74 7.59 2r1fB1 LYS 325 H -0.07 0.38 -0.37 -0.55 8.42 7.81 2r1fB1 LYS 325 HA -0.04 0.04 0.61 -0.75 4.32 4.18 2r1fB1 LYS 325 HB2 -0.03 0.13 0.22 -0.04 1.87 2.15 2r1fB1 LYS 325 HB3 -0.02 -0.01 -0.01 -0.04 1.79 1.71 2r1fB1 LYS 325 HG2 -0.02 -0.02 0.07 -0.04 1.46 1.45 2r1fB1 LYS 325 HG3 -0.01 0.01 0.03 -0.04 1.46 1.45 2r1fB1 LYS 325 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.63 2r1fB1 LYS 325 HD3 -0.00 -0.00 -0.01 -0.04 1.68 1.63 2r1fB1 LYS 325 HE2 -0.01 -0.02 -0.08 -0.04 2.99 2.83 2r1fB1 LYS 325 HE3 -0.01 -0.00 -0.00 -0.04 2.99 2.93 2r1fB1 SER 326 H -0.08 0.58 -0.01 -0.55 8.46 8.39 2r1fB1 SER 326 HA -0.03 -0.02 0.42 -0.75 4.49 4.11 2r1fB1 SER 326 HB2 -0.12 0.14 0.08 -0.04 3.95 4.01 2r1fB1 SER 326 HB3 -0.05 -0.05 0.01 -0.04 3.93 3.80 2r1fB1 VAL 327 H -0.21 0.49 -0.28 -0.55 8.24 7.70 2r1fB1 VAL 327 HA -0.02 0.05 0.52 -0.75 4.13 3.93 2r1fB1 VAL 327 HB -0.15 0.15 0.12 -0.04 2.12 2.19 2r1fB1 VAL 327 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.83 2r1fB1 VAL 327 HG23 -0.48 0.05 -0.06 -0.04 0.95 0.43 2r1fB1 GLN 328 H -0.05 0.41 -0.18 -0.55 8.47 8.10 2r1fB1 GLN 328 HA -0.02 0.01 0.48 -0.75 4.36 4.08 2r1fB1 GLN 328 HB2 -0.03 0.15 0.25 -0.04 2.15 2.49 2r1fB1 GLN 328 HB3 -0.02 -0.06 0.02 -0.04 2.02 1.92 2r1fB1 GLN 328 HG2 -0.03 0.11 0.09 -0.04 2.40 2.54 2r1fB1 GLN 328 HG3 -0.02 -0.03 0.05 -0.04 2.39 2.34 2r1fB1 GLN 328 HE21 -0.02 -0.01 -0.01 -0.04 6.97 6.89 2r1fB1 GLN 328 HE22 -0.02 0.03 -0.01 -0.04 7.69 7.65 2r1fB1 ASP 329 H -0.01 0.51 -0.12 -0.55 8.40 8.24 2r1fB1 ASP 329 HA 0.00 0.01 0.52 -0.75 4.63 4.41 2r1fB1 ASP 329 HB2 0.02 0.16 0.17 -0.04 2.71 3.02 2r1fB1 ASP 329 HB3 0.02 -0.03 0.03 -0.04 2.70 2.68 2r1fB1 TYR 330 H 0.12 0.47 -0.21 -0.55 8.29 8.12 2r1fB1 TYR 330 HA -0.03 0.05 0.31 -0.75 4.56 4.13 2r1fB1 TYR 330 HB2 -0.04 0.23 0.15 -0.04 3.06 3.36 2r1fB1 TYR 330 HB3 -0.05 0.14 0.21 -0.04 2.98 3.25 2r1fB1 TYR 330 HD2 -0.03 -0.01 -0.17 -0.04 7.15 6.89 2r1fB1 TYR 330 HE2 -0.01 -0.02 -0.04 -0.04 6.85 6.74 2r1fB1 LEU 331 H -0.03 0.43 -0.21 -0.55 8.37 8.01 2r1fB1 LEU 331 HA -0.36 0.04 0.48 -0.75 4.35 3.74 2r1fB1 LEU 331 HB2 -0.06 0.09 0.11 -0.04 1.64 1.73 2r1fB1 LEU 331 HB3 -0.10 -0.05 0.03 -0.04 1.64 1.48 2r1fB1 LEU 331 HG -0.01 0.23 0.05 -0.04 1.64 1.87 2r1fB1 LEU 331 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.82 2r1fB1 LEU 331 HD23 -0.17 -0.02 -0.02 -0.04 0.89 0.64 2r1fB1 LYS 332 H -0.05 0.46 -0.22 -0.55 8.42 8.06 2r1fB1 LYS 332 HA -0.05 0.01 0.53 -0.75 4.32 4.06 2r1fB1 LYS 332 HB2 -0.02 0.20 0.25 -0.04 1.87 2.25 2r1fB1 LYS 332 HB3 -0.02 -0.04 0.00 -0.04 1.79 1.68 2r1fB1 LYS 332 HG2 -0.02 -0.06 0.05 -0.04 1.46 1.39 2r1fB1 LYS 332 HG3 -0.03 0.11 0.08 -0.04 1.46 1.59 2r1fB1 LYS 332 HD2 -0.01 0.01 0.00 -0.04 1.69 1.64 2r1fB1 LYS 332 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.60 2r1fB1 LYS 332 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 2r1fB1 LYS 332 HE3 -0.02 0.02 -0.05 -0.04 2.99 2.91 2r1fB1 VAL 333 H -0.04 0.56 -0.05 -0.55 8.24 8.16 2r1fB1 VAL 333 HA -0.03 0.00 0.44 -0.75 4.13 3.79 2r1fB1 VAL 333 HB -0.01 0.14 0.16 -0.04 2.12 2.38 2r1fB1 VAL 333 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.86 2r1fB1 VAL 333 HG23 0.01 0.03 0.07 -0.04 0.95 1.02 2r1fB1 LEU 334 H -0.18 0.43 -0.26 -0.55 8.37 7.81 2r1fB1 LEU 334 HA -0.09 0.05 0.54 -0.75 4.35 4.10 2r1fB1 LEU 334 HB2 -0.29 0.09 0.16 -0.04 1.64 1.55 2r1fB1 LEU 334 HB3 -0.17 -0.06 0.02 -0.04 1.64 1.39 2r1fB1 LEU 334 HG -0.69 0.18 0.03 -0.04 1.64 1.11 2r1fB1 LEU 334 HD13 -0.29 -0.02 -0.01 -0.04 0.93 0.57 2r1fB1 LEU 334 HD23 -0.05 -0.02 0.01 -0.04 0.89 0.79 2r1fB1 LYS 335 H -0.09 0.48 -0.19 -0.55 8.42 8.07 2r1fB1 LYS 335 HA -0.05 0.00 0.54 -0.75 4.32 4.06 2r1fB1 LYS 335 HB2 -0.06 0.13 0.19 -0.04 1.87 2.08 2r1fB1 LYS 335 HB3 -0.04 0.07 0.15 -0.04 1.79 1.93 2r1fB1 LYS 335 HG2 -0.03 -0.03 -0.01 -0.04 1.46 1.34 2r1fB1 LYS 335 HG3 -0.04 -0.03 0.04 -0.04 1.46 1.39 2r1fB1 LYS 335 HD2 -0.03 -0.01 -0.00 -0.04 1.69 1.60 2r1fB1 LYS 335 HD3 -0.03 0.02 -0.03 -0.04 1.68 1.60 2r1fB1 LYS 335 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.88 2r1fB1 LYS 335 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.89 2r1fB1 GLU 336 H -0.04 0.58 -0.05 -0.55 8.60 8.54 2r1fB1 GLU 336 HA -0.02 0.03 0.42 -0.75 4.29 3.96 2r1fB1 GLU 336 HB2 -0.02 -0.05 0.10 -0.04 2.09 2.07 2r1fB1 GLU 336 HB3 -0.03 0.12 0.16 -0.04 1.99 2.21 2r1fB1 GLU 336 HG2 -0.01 0.02 0.04 -0.04 2.34 2.34 2r1fB1 GLU 336 HG3 -0.01 -0.07 0.02 -0.04 2.34 2.24 2r1fB1 LYS 337 H -0.04 0.09 -0.62 -0.55 8.42 7.30 2r1fB1 LYS 337 HA -0.02 0.00 0.60 -0.75 4.32 4.15 2r1fB1 LYS 337 HB2 -0.02 0.00 0.15 -0.04 1.87 1.95 2r1fB1 LYS 337 HB3 -0.03 0.00 0.20 -0.04 1.79 1.91 2r1fB1 LYS 337 HG2 -0.01 0.00 -0.01 -0.04 1.46 1.40 2r1fB1 LYS 337 HG3 -0.01 0.00 0.03 -0.04 1.46 1.44 2r1fB1 LYS 337 HD2 -0.01 0.00 0.03 -0.04 1.69 1.67 2r1fB1 LYS 337 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.58 2r1fB1 LYS 337 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.92 2r1fB1 LYS 337 HE3 0.00 0.02 0.02 -0.04 2.99 2.99 2r1fB1 ASN 338 H -0.03 0.64 0.17 -0.55 8.53 8.76 2r1fB1 ASN 338 HA -0.02 0.06 0.42 -0.75 4.76 4.47 2r1fB1 ASN 338 HB2 -0.04 0.17 0.18 -0.04 2.88 3.15 2r1fB1 ASN 338 HB3 -0.02 -0.07 0.06 -0.04 2.79 2.72 2r1fB1 ASN 338 HD21 -0.02 -0.04 0.04 -0.04 7.03 6.97 2r1fB1 ASN 338 HD22 -0.05 0.12 0.13 -0.04 7.74 7.90 2r1fB1 ALA 339 H -0.02 0.37 -0.20 -0.55 8.40 8.00 2r1fB1 ALA 339 HA -0.02 0.08 0.90 -0.75 4.34 4.55 2r1fB1 ALA 339 HB3 -0.02 0.01 0.06 -0.04 1.41 1.43 2r1fB1 GLN 340 H -0.01 0.06 0.05 -0.55 8.47 8.02 2r1fB1 GLN 340 HA -0.01 0.31 0.68 -0.75 4.36 4.58 2r1fB1 GLN 340 HB2 -0.01 -0.03 0.08 -0.04 2.15 2.15 2r1fB1 GLN 340 HB3 -0.01 -0.02 0.06 -0.04 2.02 2.02 2r1fB1 GLN 340 HG2 -0.01 0.10 -0.32 -0.04 2.40 2.13 2r1fB1 GLN 340 HG3 -0.01 -0.03 -0.04 -0.04 2.39 2.28 2r1fB1 GLN 340 HE21 -0.00 -0.02 0.01 -0.04 6.97 6.91 2r1fB1 GLN 340 HE22 -0.00 -0.04 0.01 -0.04 7.69 7.61