============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. HIS 2 0.900 50.171 27.154 71.080 -99.200 -91.000 TYR 6 0.840 45.942 27.758 64.548 -99.200 -91.000 TRP 14 1.040 35.414 27.806 64.814 -99.200 -91.000 TRP6 14 1.020 36.570 29.258 63.364 -99.200 -91.000 TRP 35 1.040 43.381 26.493 38.524 -99.200 -91.000 TRP6 35 1.020 43.760 24.408 37.434 -99.200 -91.000 TYR 36 0.840 36.579 23.877 40.206 -99.200 -91.000 TYR 47 0.840 34.614 35.056 45.398 -99.200 -91.000 HIS 51 0.900 31.079 35.952 47.761 -99.200 -91.000 PHE 57 1.000 38.785 32.733 42.787 -99.200 -91.000 PHE 58 1.000 45.789 32.284 47.480 -99.200 -91.000 TYR 70 0.840 60.276 23.723 35.188 -99.200 -91.000 PHE 80 1.000 51.758 33.763 50.594 -99.200 -91.000 TYR 83 0.840 46.865 37.156 45.596 -99.200 -91.000 HIS 94 0.900 41.816 30.629 62.488 -99.200 -91.000 TYR 98 0.840 35.203 28.685 50.706 -99.200 -91.000 PHE 106 1.000 42.458 18.496 42.836 -99.200 -91.000 TYR 107 0.840 44.472 23.838 42.787 -99.200 -91.000 TRP 112 1.040 47.295 23.869 56.611 -99.200 -91.000 TRP6 112 1.020 48.748 22.004 56.421 -99.200 -91.000 TRP 113 1.040 53.702 23.420 51.781 -99.200 -91.000 TRP6 113 1.020 54.380 24.373 49.744 -99.200 -91.000 PHE 115 1.000 47.964 32.465 53.836 -99.200 -91.000 PHE 118 1.000 56.002 32.325 50.663 -99.200 -91.000 HIS 120 0.900 49.525 33.679 59.061 -99.200 -91.000 PHE 130 1.000 30.400 27.758 48.814 -99.200 -91.000 TRP 133 1.040 28.914 27.783 53.666 -99.200 -91.000 TRP6 133 1.020 29.608 28.424 55.824 -99.200 -91.000 HIS 138 0.900 26.328 25.835 57.902 -99.200 -91.000 PHE 152 1.000 51.682 37.094 55.463 -99.200 -91.000 TYR 164 0.840 66.519 18.337 38.965 -99.200 -91.000 PHE 176 1.000 64.702 14.549 53.543 -99.200 -91.000 TYR 187 0.840 53.575 5.250 41.972 -99.200 -91.000 HIS 203 0.900 56.552 4.962 39.937 -99.200 -91.000 PHE 212 1.000 43.469 14.165 45.188 -99.200 -91.000 PHE 215 1.000 46.122 10.910 52.364 -99.200 -91.000 PHE 221 1.000 32.139 16.240 56.358 -99.200 -91.000 PHE 232 1.000 50.395 9.159 56.191 -99.200 -91.000 HIS 254 0.900 44.108 16.845 49.547 -99.200 -91.000 TYR 260 0.840 49.865 20.704 61.390 -99.200 -91.000 TYR 270 0.840 60.220 18.012 43.016 -99.200 -91.000 TRP 274 1.040 55.415 13.151 35.846 -99.200 -91.000 TRP6 274 1.020 57.059 11.438 36.059 -99.200 -91.000 PHE 275 1.000 54.986 21.021 33.435 -99.200 -91.000 TRP 277 1.040 62.247 13.453 38.266 -99.200 -91.000 TRP6 277 1.020 63.914 13.966 39.860 -99.200 -91.000 PHE 278 1.000 58.615 13.896 30.420 -99.200 -91.000 HIS 279 0.900 58.533 19.157 31.016 -99.200 -91.000 TRP 286 1.040 61.733 9.882 34.549 -99.200 -91.000 TRP6 286 1.020 60.526 8.921 32.784 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oraA1 VAL 1 HA 0.01 -0.06 0.14 -0.75 4.13 3.47 2oraA1 VAL 1 HB -0.11 -0.01 0.08 -0.04 2.12 2.04 2oraA1 VAL 1 HG13 -0.23 -0.01 0.02 -0.04 0.97 0.71 2oraA1 VAL 1 HG23 -0.15 0.00 0.07 -0.04 0.95 0.83 2oraA1 HIS 2 H 0.25 0.44 0.10 -0.55 8.41 8.65 2oraA1 HIS 2 HA 0.06 0.19 0.46 -0.75 4.63 4.59 2oraA1 HIS 2 HB2 0.04 -0.03 -0.19 -0.04 3.26 3.04 2oraA1 HIS 2 HB3 0.03 0.10 0.02 -0.04 3.20 3.30 2oraA1 HIS 2 HD2 0.02 0.01 -0.13 -0.04 6.97 6.82 2oraA1 HIS 2 HE1 0.01 0.01 -0.06 -0.04 7.75 7.66 2oraA1 GLN 3 H 0.12 0.25 0.05 -0.55 8.47 8.34 2oraA1 GLN 3 HA 0.23 -0.04 0.59 -0.75 4.36 4.39 2oraA1 GLN 3 HB2 0.07 0.03 0.14 -0.04 2.15 2.35 2oraA1 GLN 3 HB3 0.06 0.06 0.21 -0.04 2.02 2.31 2oraA1 GLN 3 HG2 0.17 0.05 0.02 -0.04 2.40 2.59 2oraA1 GLN 3 HG3 0.33 -0.14 0.08 -0.04 2.39 2.62 2oraA1 GLN 3 HE21 -0.03 0.05 -0.02 -0.04 6.97 6.93 2oraA1 GLN 3 HE22 0.02 -0.06 -0.00 -0.04 7.69 7.61 2oraA1 VAL 4 H 0.21 0.65 0.14 -0.55 8.24 8.68 2oraA1 VAL 4 HA -0.06 0.12 0.62 -0.75 4.13 4.06 2oraA1 VAL 4 HB -0.48 -0.06 -0.14 -0.04 2.12 1.41 2oraA1 VAL 4 HG13 0.15 0.02 -0.17 -0.04 0.97 0.93 2oraA1 VAL 4 HG23 -0.14 -0.01 0.06 -0.04 0.95 0.81 2oraA1 LEU 5 H 0.16 -0.51 0.35 -0.55 8.37 7.82 2oraA1 LEU 5 HA -0.04 0.07 0.29 -0.75 4.35 3.91 2oraA1 LEU 5 HB2 0.05 0.02 0.04 -0.04 1.64 1.71 2oraA1 LEU 5 HB3 -0.02 0.07 0.23 -0.04 1.64 1.89 2oraA1 LEU 5 HG 0.05 0.06 -0.91 -0.04 1.64 0.80 2oraA1 LEU 5 HD13 0.11 -0.02 -0.02 -0.04 0.93 0.96 2oraA1 LEU 5 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.84 2oraA1 TYR 6 H 0.56 0.03 0.08 -0.55 8.29 8.42 2oraA1 TYR 6 HA 0.10 0.27 0.80 -0.75 4.56 4.96 2oraA1 TYR 6 HB2 0.10 -0.09 -0.31 -0.04 3.06 2.72 2oraA1 TYR 6 HB3 0.16 -0.03 -0.04 -0.04 2.98 3.03 2oraA1 TYR 6 HD2 -0.00 0.06 -0.30 -0.04 7.15 6.87 2oraA1 TYR 6 HE2 -0.18 0.07 -0.12 -0.04 6.85 6.59 2oraA1 ARG 7 H -1.59 0.13 0.11 -0.55 8.46 6.57 2oraA1 ARG 7 HA -0.17 0.03 0.47 -0.75 4.34 3.92 2oraA1 ARG 7 HB2 -0.78 0.04 0.16 -0.04 1.90 1.28 2oraA1 ARG 7 HB3 -0.49 -0.02 0.12 -0.04 1.80 1.36 2oraA1 ARG 7 HG2 -0.27 0.13 -0.02 -0.04 1.67 1.47 2oraA1 ARG 7 HG3 -0.24 -0.00 0.08 -0.04 1.67 1.46 2oraA1 ARG 7 HD2 -0.45 -0.07 0.02 -0.04 3.22 2.68 2oraA1 ARG 7 HD3 -0.28 0.01 0.03 -0.04 3.22 2.94 2oraA1 ALA 8 H 0.09 0.21 0.25 -0.55 8.40 8.40 2oraA1 ALA 8 HA 0.17 0.26 0.65 -0.75 4.34 4.67 2oraA1 ALA 8 HB3 -0.13 -0.01 0.08 -0.04 1.41 1.31 2oraA1 LEU 9 H -0.06 0.14 0.03 -0.55 8.37 7.93 2oraA1 LEU 9 HA -0.08 0.24 1.00 -0.75 4.35 4.75 2oraA1 LEU 9 HB2 -0.05 -0.00 0.12 -0.04 1.64 1.67 2oraA1 LEU 9 HB3 -0.02 -0.02 -0.03 -0.04 1.64 1.53 2oraA1 LEU 9 HG -0.12 -0.01 -0.08 -0.04 1.64 1.39 2oraA1 LEU 9 HD13 -0.01 0.00 0.01 -0.04 0.93 0.89 2oraA1 LEU 9 HD23 -0.08 0.00 0.04 -0.04 0.89 0.81 2oraA1 VAL 10 H -0.02 0.48 0.28 -0.55 8.24 8.43 2oraA1 VAL 10 HA -0.22 0.12 0.71 -0.75 4.13 3.98 2oraA1 VAL 10 HB -0.08 0.01 -0.19 -0.04 2.12 1.81 2oraA1 VAL 10 HG13 0.23 -0.02 -0.25 -0.04 0.97 0.89 2oraA1 VAL 10 HG23 -0.82 0.03 -0.16 -0.04 0.95 -0.04 2oraA1 SER 11 H 0.12 0.14 0.13 -0.55 8.46 8.30 2oraA1 SER 11 HA 0.16 0.24 0.79 -0.75 4.49 4.93 2oraA1 SER 11 HB2 0.13 0.01 0.15 -0.04 3.95 4.20 2oraA1 SER 11 HB3 0.10 0.12 0.09 -0.04 3.93 4.20 2oraA1 THR 12 H 0.22 0.25 0.16 -0.55 8.28 8.36 2oraA1 THR 12 HA 0.36 0.10 0.36 -0.75 4.39 4.46 2oraA1 THR 12 HB -0.01 0.10 -0.05 -0.04 4.32 4.31 2oraA1 THR 12 HG23 0.37 0.05 -0.09 -0.04 1.22 1.51 2oraA1 LYS 13 H 0.13 0.07 -0.08 -0.55 8.42 7.98 2oraA1 LYS 13 HA -0.02 0.14 0.33 -0.75 4.32 4.02 2oraA1 LYS 13 HB2 0.09 0.03 0.09 -0.04 1.87 2.04 2oraA1 LYS 13 HB3 0.11 -0.02 0.01 -0.04 1.79 1.85 2oraA1 LYS 13 HG2 0.04 -0.02 0.06 -0.04 1.46 1.49 2oraA1 LYS 13 HG3 0.06 0.06 0.01 -0.04 1.46 1.55 2oraA1 LYS 13 HD2 0.07 -0.01 -0.17 -0.04 1.69 1.53 2oraA1 LYS 13 HD3 0.03 0.04 -0.06 -0.04 1.68 1.65 2oraA1 LYS 13 HE2 0.04 0.03 -0.03 -0.04 2.99 2.99 2oraA1 LYS 13 HE3 0.04 0.02 -0.02 -0.04 2.99 2.99 2oraA1 TRP 14 H 0.31 -0.01 -0.27 -0.55 7.97 7.45 2oraA1 TRP 14 HA 0.05 0.08 0.31 -0.75 4.62 4.30 2oraA1 TRP 14 HB2 0.05 -0.07 0.11 -0.04 3.23 3.28 2oraA1 TRP 14 HB3 0.07 0.14 0.08 -0.04 3.23 3.47 2oraA1 TRP 14 HD1 0.04 -0.01 0.01 -0.04 7.22 7.22 2oraA1 TRP 14 HE1 0.06 0.04 -0.03 -0.04 10.20 10.23 2oraA1 TRP 14 HE3 0.05 -0.01 -0.26 -0.04 7.59 7.33 2oraA1 TRP 14 HZ2 0.15 0.05 -0.07 -0.04 7.44 7.54 2oraA1 TRP 14 HZ3 -0.07 0.01 -0.18 -0.04 7.13 6.85 2oraA1 TRP 14 HH2 0.01 0.08 -0.13 -0.04 7.19 7.11 2oraA1 LEU 15 H 0.40 0.44 -0.33 -0.55 8.37 8.34 2oraA1 LEU 15 HA -0.08 0.04 0.39 -0.75 4.35 3.95 2oraA1 LEU 15 HB2 0.39 0.09 0.02 -0.04 1.64 2.10 2oraA1 LEU 15 HB3 0.48 0.05 -0.00 -0.04 1.64 2.12 2oraA1 LEU 15 HG 0.29 -0.04 -0.12 -0.04 1.64 1.73 2oraA1 LEU 15 HD13 -0.30 -0.01 -0.15 -0.04 0.93 0.44 2oraA1 LEU 15 HD23 0.02 0.01 -0.08 -0.04 0.89 0.81 2oraA1 ALA 16 H 0.12 0.80 0.08 -0.55 8.40 8.85 2oraA1 ALA 16 HA 0.30 0.05 0.48 -0.75 4.34 4.41 2oraA1 ALA 16 HB3 -0.37 0.01 0.12 -0.04 1.41 1.12 2oraA1 GLU 17 H -0.08 0.61 -0.15 -0.55 8.60 8.44 2oraA1 GLU 17 HA -0.06 0.03 0.36 -0.75 4.29 3.87 2oraA1 GLU 17 HB2 -0.19 0.07 -0.07 -0.04 2.09 1.85 2oraA1 GLU 17 HB3 -0.08 -0.04 0.06 -0.04 1.99 1.89 2oraA1 GLU 17 HG2 -0.03 -0.07 0.06 -0.04 2.34 2.26 2oraA1 GLU 17 HG3 -0.06 0.18 0.02 -0.04 2.34 2.44 2oraA1 SER 18 H -0.37 0.42 -0.26 -0.55 8.46 7.71 2oraA1 SER 18 HA -0.26 0.05 0.50 -0.75 4.49 4.03 2oraA1 SER 18 HB2 -0.58 0.05 0.04 -0.04 3.95 3.42 2oraA1 SER 18 HB3 -0.38 -0.04 0.02 -0.04 3.93 3.49 2oraA1 VAL 19 H -0.08 0.45 -0.28 -0.55 8.24 7.79 2oraA1 VAL 19 HA 0.01 0.01 0.44 -0.75 4.13 3.83 2oraA1 VAL 19 HB 0.14 0.15 0.29 -0.04 2.12 2.67 2oraA1 VAL 19 HG13 0.14 -0.00 -0.10 -0.04 0.97 0.97 2oraA1 VAL 19 HG23 0.13 0.04 -0.00 -0.04 0.95 1.08 2oraA1 ARG 20 H -0.01 0.61 -0.01 -0.55 8.46 8.50 2oraA1 ARG 20 HA 0.01 0.03 0.41 -0.75 4.34 4.04 2oraA1 ARG 20 HB2 -0.02 0.06 0.16 -0.04 1.90 2.06 2oraA1 ARG 20 HB3 -0.01 -0.03 -0.04 -0.04 1.80 1.67 2oraA1 ARG 20 HG2 0.01 -0.02 0.07 -0.04 1.67 1.68 2oraA1 ARG 20 HG3 0.01 0.03 0.06 -0.04 1.67 1.72 2oraA1 ARG 20 HD2 -0.01 -0.02 0.00 -0.04 3.22 3.15 2oraA1 ARG 20 HD3 -0.01 -0.02 0.00 -0.04 3.22 3.15 2oraA1 ALA 21 H -0.05 0.37 -0.38 -0.55 8.40 7.79 2oraA1 ALA 21 HA -0.02 0.07 0.56 -0.75 4.34 4.19 2oraA1 ALA 21 HB3 -0.05 -0.02 0.11 -0.04 1.41 1.41 2oraA1 GLY 22 H -0.01 0.41 -0.60 -0.55 8.43 7.68 2oraA1 GLY 22 HA2 0.01 0.04 0.33 -0.51 4.01 3.88 2oraA1 GLY 22 HA3 0.00 0.02 0.46 -0.51 4.01 3.99 2oraA1 LYS 23 H -0.04 0.66 -0.08 -0.55 8.42 8.41 2oraA1 LYS 23 HA -0.00 0.07 0.45 -0.75 4.32 4.09 2oraA1 LYS 23 HB2 -0.12 -0.02 0.06 -0.04 1.87 1.75 2oraA1 LYS 23 HB3 -0.03 -0.07 0.03 -0.04 1.79 1.67 2oraA1 LYS 23 HG2 -0.06 0.02 -0.09 -0.04 1.46 1.29 2oraA1 LYS 23 HG3 -0.13 -0.10 0.04 -0.04 1.46 1.23 2oraA1 LYS 23 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 2oraA1 LYS 23 HD3 -0.00 0.08 -0.08 -0.04 1.68 1.63 2oraA1 LYS 23 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 2oraA1 LYS 23 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 2oraA1 VAL 24 H 0.00 0.08 -0.25 -0.55 8.24 7.52 2oraA1 VAL 24 HA 0.03 0.17 0.83 -0.75 4.13 4.40 2oraA1 VAL 24 HB 0.03 0.17 0.07 -0.04 2.12 2.34 2oraA1 VAL 24 HG13 0.02 -0.02 -0.08 -0.04 0.97 0.84 2oraA1 VAL 24 HG23 0.04 -0.01 -0.11 -0.04 0.95 0.82 2oraA1 GLY 25 H 0.04 0.51 0.42 -0.55 8.43 8.85 2oraA1 GLY 25 HA2 0.03 0.04 0.35 -0.51 4.01 3.92 2oraA1 GLY 25 HA3 0.03 0.06 0.43 -0.51 4.01 4.02 2oraA1 PRO 26 HA 0.04 0.22 0.38 -0.51 4.44 4.57 2oraA1 PRO 26 HB2 0.04 -0.00 -0.02 -0.04 2.28 2.25 2oraA1 PRO 26 HB3 0.03 0.04 0.10 -0.04 2.02 2.15 2oraA1 PRO 26 HG2 0.03 0.02 0.07 -0.04 2.03 2.11 2oraA1 PRO 26 HG3 0.02 0.05 0.11 -0.04 2.03 2.17 2oraA1 PRO 26 HD2 0.03 0.13 0.14 -0.04 3.68 3.94 2oraA1 PRO 26 HD3 0.02 0.15 0.25 -0.04 3.65 4.04 2oraA1 GLY 27 H 0.05 0.09 -0.38 -0.55 8.43 7.65 2oraA1 GLY 27 HA2 0.09 0.09 0.56 -0.51 4.01 4.24 2oraA1 GLY 27 HA3 0.08 0.00 0.27 -0.51 4.01 3.86 2oraA1 LEU 28 H 0.07 0.41 -0.05 -0.55 8.37 8.25 2oraA1 LEU 28 HA 0.11 0.30 0.84 -0.75 4.35 4.85 2oraA1 LEU 28 HB2 0.18 0.02 -0.09 -0.04 1.64 1.71 2oraA1 LEU 28 HB3 0.07 0.19 -0.06 -0.04 1.64 1.80 2oraA1 LEU 28 HG 0.05 -0.02 -0.44 -0.04 1.64 1.18 2oraA1 LEU 28 HD13 0.15 0.03 -0.12 -0.04 0.93 0.94 2oraA1 LEU 28 HD23 -0.03 -0.04 -0.28 -0.04 0.89 0.51 2oraA1 ARG 29 H 0.03 0.52 0.23 -0.55 8.46 8.69 2oraA1 ARG 29 HA 0.02 0.16 0.90 -0.75 4.34 4.67 2oraA1 ARG 29 HB2 -0.03 -0.07 -0.01 -0.04 1.90 1.75 2oraA1 ARG 29 HB3 -0.02 0.01 -0.08 -0.04 1.80 1.67 2oraA1 ARG 29 HG2 0.02 -0.00 -0.29 -0.04 1.67 1.36 2oraA1 ARG 29 HG3 -0.01 -0.01 -0.30 -0.04 1.67 1.32 2oraA1 ARG 29 HD2 -0.00 0.08 -0.05 -0.04 3.22 3.20 2oraA1 ARG 29 HD3 0.02 0.02 -0.11 -0.04 3.22 3.10 2oraA1 VAL 30 H 0.02 0.30 0.13 -0.55 8.24 8.13 2oraA1 VAL 30 HA 0.02 0.22 1.01 -0.75 4.13 4.63 2oraA1 VAL 30 HB 0.08 0.02 -0.08 -0.04 2.12 2.10 2oraA1 VAL 30 HG13 0.15 -0.03 -0.14 -0.04 0.97 0.91 2oraA1 VAL 30 HG23 0.04 0.03 -0.26 -0.04 0.95 0.71 2oraA1 LEU 31 H -0.03 0.67 0.41 -0.55 8.37 8.88 2oraA1 LEU 31 HA -0.10 0.39 1.37 -0.75 4.35 5.26 2oraA1 LEU 31 HB2 -0.12 -0.09 0.04 -0.04 1.64 1.43 2oraA1 LEU 31 HB3 -0.09 -0.04 -0.13 -0.04 1.64 1.33 2oraA1 LEU 31 HG -0.06 0.01 -0.41 -0.04 1.64 1.14 2oraA1 LEU 31 HD13 0.01 -0.02 -0.18 -0.04 0.93 0.70 2oraA1 LEU 31 HD23 0.01 0.05 -0.18 -0.04 0.89 0.72 2oraA1 ASP 32 H -0.27 0.79 0.40 -0.55 8.40 8.78 2oraA1 ASP 32 HA -1.08 0.17 0.99 -0.75 4.63 3.96 2oraA1 ASP 32 HB2 -0.49 0.04 0.02 -0.04 2.71 2.25 2oraA1 ASP 32 HB3 -0.10 0.08 0.18 -0.04 2.70 2.82 2oraA1 ALA 33 H -0.23 0.76 0.36 -0.55 8.40 8.73 2oraA1 ALA 33 HA -0.25 0.46 1.25 -0.75 4.34 5.05 2oraA1 ALA 33 HB3 -0.02 -0.02 0.02 -0.04 1.41 1.35 2oraA1 SER 34 H -0.06 0.17 -0.13 -0.55 8.46 7.90 2oraA1 SER 34 HA -0.09 -0.09 0.65 -0.75 4.49 4.21 2oraA1 SER 34 HB2 0.18 0.16 0.08 -0.04 3.95 4.32 2oraA1 SER 34 HB3 -0.16 0.01 0.02 -0.04 3.93 3.76 2oraA1 TRP 35 H -0.54 0.21 0.27 -0.55 7.97 7.37 2oraA1 TRP 35 HA -0.40 0.11 0.72 -0.75 4.62 4.29 2oraA1 TRP 35 HB2 -0.78 0.09 -0.15 -0.04 3.23 2.34 2oraA1 TRP 35 HB3 -1.79 -0.04 0.02 -0.04 3.23 1.38 2oraA1 TRP 35 HD1 -0.19 -0.05 0.05 -0.04 7.22 6.99 2oraA1 TRP 35 HE1 -0.08 0.03 -0.00 -0.04 10.20 10.10 2oraA1 TRP 35 HE3 -0.37 -0.10 -0.42 -0.04 7.59 6.66 2oraA1 TRP 35 HZ2 -0.03 0.04 -0.02 -0.04 7.44 7.38 2oraA1 TRP 35 HZ3 -0.02 -0.05 -0.18 -0.04 7.13 6.83 2oraA1 TRP 35 HH2 -0.00 0.03 -0.07 -0.04 7.19 7.11 2oraA1 TYR 36 H -1.22 0.29 0.17 -0.55 8.29 6.98 2oraA1 TYR 36 HA -0.37 0.13 0.80 -0.75 4.56 4.37 2oraA1 TYR 36 HB2 -0.34 0.20 0.03 -0.04 3.06 2.92 2oraA1 TYR 36 HB3 -0.24 0.00 0.16 -0.04 2.98 2.86 2oraA1 TYR 36 HD2 -0.13 -0.01 -0.13 -0.04 7.15 6.84 2oraA1 TYR 36 HE2 0.04 -0.02 -0.16 -0.04 6.85 6.67 2oraA1 SER 37 H -0.17 0.08 0.15 -0.55 8.46 7.97 2oraA1 SER 37 HA -0.28 0.11 0.42 -0.75 4.49 3.98 2oraA1 SER 37 HB2 -0.04 -0.05 0.10 -0.04 3.95 3.91 2oraA1 SER 37 HB3 0.01 0.14 0.05 -0.04 3.93 4.08 2oraA1 PRO 38 HA -0.16 0.01 0.43 -0.51 4.44 4.20 2oraA1 PRO 38 HB2 -0.02 0.06 0.00 -0.04 2.28 2.28 2oraA1 PRO 38 HB3 -0.04 0.03 0.14 -0.04 2.02 2.11 2oraA1 PRO 38 HG2 0.04 0.05 0.09 -0.04 2.03 2.17 2oraA1 PRO 38 HG3 0.07 0.07 0.12 -0.04 2.03 2.25 2oraA1 PRO 38 HD2 0.03 0.08 0.19 -0.04 3.68 3.94 2oraA1 PRO 38 HD3 0.01 0.14 0.26 -0.04 3.65 4.02 2oraA1 GLY 39 H -0.08 0.10 0.11 -0.55 8.43 8.01 2oraA1 GLY 39 HA2 -0.05 -0.00 0.33 -0.51 4.01 3.78 2oraA1 GLY 39 HA3 -0.04 0.15 0.54 -0.51 4.01 4.15 2oraA1 THR 40 H -0.10 0.38 -0.34 -0.55 8.28 7.67 2oraA1 THR 40 HA -0.06 0.17 0.78 -0.75 4.39 4.52 2oraA1 THR 40 HB -0.08 -0.05 0.06 -0.04 4.32 4.21 2oraA1 THR 40 HG23 -0.03 0.03 -0.12 -0.04 1.22 1.06 2oraA1 ARG 41 H -0.16 0.09 0.11 -0.55 8.46 7.94 2oraA1 ARG 41 HA -0.18 0.29 0.84 -0.75 4.34 4.54 2oraA1 ARG 41 HB2 -1.21 -0.09 -0.01 -0.04 1.90 0.54 2oraA1 ARG 41 HB3 -0.56 -0.02 -0.08 -0.04 1.80 1.10 2oraA1 ARG 41 HG2 -0.28 0.10 -0.03 -0.04 1.67 1.41 2oraA1 ARG 41 HG3 -0.32 -0.01 -0.17 -0.04 1.67 1.13 2oraA1 ARG 41 HD2 -0.29 0.06 -0.03 -0.04 3.22 2.91 2oraA1 ARG 41 HD3 -0.94 -0.10 -0.04 -0.04 3.22 2.10 2oraA1 GLU 42 H -0.09 0.25 0.03 -0.55 8.60 8.24 2oraA1 GLU 42 HA -0.04 0.15 0.85 -0.75 4.29 4.50 2oraA1 GLU 42 HB2 -0.05 -0.00 0.06 -0.04 2.09 2.06 2oraA1 GLU 42 HB3 -0.05 0.12 -0.07 -0.04 1.99 1.94 2oraA1 GLU 42 HG2 -0.03 -0.02 0.16 -0.04 2.34 2.40 2oraA1 GLU 42 HG3 -0.03 -0.12 0.08 -0.04 2.34 2.23 2oraA1 ALA 43 H 0.10 0.27 -0.05 -0.55 8.40 8.16 2oraA1 ALA 43 HA 0.28 0.03 0.24 -0.75 4.34 4.14 2oraA1 ALA 43 HB3 0.11 0.00 -0.08 -0.04 1.41 1.40 2oraA1 ARG 44 H -0.11 0.09 -0.11 -0.55 8.46 7.78 2oraA1 ARG 44 HA -1.01 0.15 0.51 -0.75 4.34 3.24 2oraA1 ARG 44 HB2 -0.23 -0.04 0.10 -0.04 1.90 1.68 2oraA1 ARG 44 HB3 -0.19 0.04 -0.03 -0.04 1.80 1.58 2oraA1 ARG 44 HG2 -1.11 0.00 0.01 -0.04 1.67 0.53 2oraA1 ARG 44 HG3 -0.20 0.04 -0.01 -0.04 1.67 1.45 2oraA1 ARG 44 HD2 -0.26 -0.06 0.05 -0.04 3.22 2.91 2oraA1 ARG 44 HD3 -0.33 0.06 0.01 -0.04 3.22 2.92 2oraA1 LYS 45 H -0.08 0.05 -0.20 -0.55 8.42 7.64 2oraA1 LYS 45 HA -0.04 0.12 0.41 -0.75 4.32 4.05 2oraA1 LYS 45 HB2 -0.04 -0.06 0.08 -0.04 1.87 1.81 2oraA1 LYS 45 HB3 -0.02 0.03 -0.00 -0.04 1.79 1.75 2oraA1 LYS 45 HG2 -0.02 0.03 -0.02 -0.04 1.46 1.41 2oraA1 LYS 45 HG3 -0.03 0.02 0.02 -0.04 1.46 1.44 2oraA1 LYS 45 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 2oraA1 LYS 45 HD3 -0.02 -0.02 -0.04 -0.04 1.68 1.56 2oraA1 LYS 45 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.93 2oraA1 LYS 45 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.93 2oraA1 GLU 46 H -0.00 0.55 -0.11 -0.55 8.60 8.49 2oraA1 GLU 46 HA 0.03 0.03 0.36 -0.75 4.29 3.96 2oraA1 GLU 46 HB2 0.12 0.02 0.06 -0.04 2.09 2.25 2oraA1 GLU 46 HB3 0.11 0.01 0.01 -0.04 1.99 2.07 2oraA1 GLU 46 HG2 0.01 0.01 0.01 -0.04 2.34 2.33 2oraA1 GLU 46 HG3 0.02 0.17 -0.04 -0.04 2.34 2.44 2oraA1 TYR 47 H 0.06 0.32 -0.32 -0.55 8.29 7.80 2oraA1 TYR 47 HA 0.03 0.15 0.38 -0.75 4.56 4.36 2oraA1 TYR 47 HB2 0.03 -0.16 0.08 -0.04 3.06 2.97 2oraA1 TYR 47 HB3 -0.40 0.06 0.17 -0.04 2.98 2.76 2oraA1 TYR 47 HD2 -0.07 -0.03 -0.10 -0.04 7.15 6.91 2oraA1 TYR 47 HE2 -0.14 0.02 -0.24 -0.04 6.85 6.44 2oraA1 LEU 48 H 0.00 0.33 -0.15 -0.55 8.37 8.02 2oraA1 LEU 48 HA -0.22 0.07 0.35 -0.75 4.35 3.80 2oraA1 LEU 48 HB2 -0.02 -0.02 0.10 -0.04 1.64 1.66 2oraA1 LEU 48 HB3 -0.02 -0.00 0.05 -0.04 1.64 1.63 2oraA1 LEU 48 HG 0.06 0.15 0.08 -0.04 1.64 1.90 2oraA1 LEU 48 HD13 -0.02 -0.05 -0.04 -0.04 0.93 0.78 2oraA1 LEU 48 HD23 0.07 0.00 0.00 -0.04 0.89 0.92 2oraA1 GLU 49 H -0.03 0.33 -0.38 -0.55 8.60 7.97 2oraA1 GLU 49 HA -0.04 0.03 0.54 -0.75 4.29 4.07 2oraA1 GLU 49 HB2 0.01 0.11 0.17 -0.04 2.09 2.34 2oraA1 GLU 49 HB3 0.01 -0.08 -0.04 -0.04 1.99 1.84 2oraA1 GLU 49 HG2 -0.01 -0.03 -0.01 -0.04 2.34 2.25 2oraA1 GLU 49 HG3 -0.01 0.08 0.00 -0.04 2.34 2.37 2oraA1 ARG 50 H 0.00 0.44 0.02 -0.55 8.46 8.37 2oraA1 ARG 50 HA -0.06 0.15 0.71 -0.75 4.34 4.38 2oraA1 ARG 50 HB2 0.20 -0.03 0.07 -0.04 1.90 2.10 2oraA1 ARG 50 HB3 0.47 -0.07 -0.14 -0.04 1.80 2.02 2oraA1 ARG 50 HG2 0.13 -0.01 -0.10 -0.04 1.67 1.65 2oraA1 ARG 50 HG3 0.06 0.06 -0.28 -0.04 1.67 1.47 2oraA1 ARG 50 HD2 0.11 0.00 -0.09 -0.04 3.22 3.21 2oraA1 ARG 50 HD3 0.08 -0.01 -0.10 -0.04 3.22 3.15 2oraA1 HIS 51 H -0.29 0.35 0.29 -0.55 8.41 8.21 2oraA1 HIS 51 HA -0.06 0.00 0.77 -0.75 4.63 4.59 2oraA1 HIS 51 HB2 0.15 -0.07 -0.03 -0.04 3.26 3.27 2oraA1 HIS 51 HB3 -0.22 0.02 -0.05 -0.04 3.20 2.91 2oraA1 HIS 51 HD2 0.06 0.11 -0.36 -0.04 6.97 6.74 2oraA1 HIS 51 HE1 -0.19 0.09 -0.32 -0.04 7.75 7.28 2oraA1 VAL 52 H 0.21 0.01 0.05 -0.55 8.24 7.96 2oraA1 VAL 52 HA 0.22 0.23 0.43 -0.75 4.13 4.25 2oraA1 VAL 52 HB -0.01 -0.11 0.02 -0.04 2.12 1.98 2oraA1 VAL 52 HG13 -0.12 0.04 -0.21 -0.04 0.97 0.64 2oraA1 VAL 52 HG23 -1.41 -0.01 -0.04 -0.04 0.95 -0.55 2oraA1 PRO 53 HA 0.21 0.04 0.36 -0.51 4.44 4.54 2oraA1 PRO 53 HB2 0.13 0.03 -0.01 -0.04 2.28 2.40 2oraA1 PRO 53 HB3 0.12 0.01 0.00 -0.04 2.02 2.11 2oraA1 PRO 53 HG2 0.22 0.00 -0.00 -0.04 2.03 2.20 2oraA1 PRO 53 HG3 0.17 0.01 -0.19 -0.04 2.03 1.98 2oraA1 PRO 53 HD2 0.40 0.01 0.16 -0.04 3.68 4.21 2oraA1 PRO 53 HD3 0.38 0.33 0.17 -0.04 3.65 4.48 2oraA1 GLY 54 H 0.19 0.16 0.08 -0.55 8.43 8.32 2oraA1 GLY 54 HA2 0.09 -0.01 0.30 -0.51 4.01 3.88 2oraA1 GLY 54 HA3 0.08 0.11 0.59 -0.51 4.01 4.28 2oraA1 ALA 55 H 0.20 0.53 -0.33 -0.55 8.40 8.25 2oraA1 ALA 55 HA 0.07 0.15 0.62 -0.75 4.34 4.43 2oraA1 ALA 55 HB3 0.20 -0.05 -0.12 -0.04 1.41 1.40 2oraA1 SER 56 H 0.00 0.55 0.38 -0.55 8.46 8.85 2oraA1 SER 56 HA 0.01 0.16 0.82 -0.75 4.49 4.72 2oraA1 SER 56 HB2 -0.06 -0.01 0.06 -0.04 3.95 3.90 2oraA1 SER 56 HB3 -0.09 -0.01 0.06 -0.04 3.93 3.85 2oraA1 PHE 57 H -0.27 0.20 0.16 -0.55 8.34 7.87 2oraA1 PHE 57 HA -0.58 0.07 0.80 -0.75 4.62 4.17 2oraA1 PHE 57 HB2 -1.52 0.06 0.07 -0.04 3.15 1.72 2oraA1 PHE 57 HB3 -0.42 -0.00 0.12 -0.04 3.06 2.72 2oraA1 PHE 57 HD2 -0.32 -0.00 -0.06 -0.04 7.28 6.86 2oraA1 PHE 57 HE2 -0.06 -0.12 -0.09 -0.04 7.38 7.06 2oraA1 PHE 57 HZ -0.05 -0.04 -0.10 -0.04 7.32 7.08 2oraA1 PHE 58 H -0.50 0.92 0.37 -0.55 8.34 8.58 2oraA1 PHE 58 HA -0.13 0.17 0.79 -0.75 4.62 4.70 2oraA1 PHE 58 HB2 -0.15 0.05 -0.11 -0.04 3.15 2.90 2oraA1 PHE 58 HB3 -0.25 -0.07 0.04 -0.04 3.06 2.74 2oraA1 PHE 58 HD2 -0.05 -0.03 -0.19 -0.04 7.28 6.98 2oraA1 PHE 58 HE2 -0.06 0.01 -0.14 -0.04 7.38 7.14 2oraA1 PHE 58 HZ 0.03 0.04 -0.10 -0.04 7.32 7.25 2oraA1 ASP 59 H -0.30 0.27 0.06 -0.55 8.40 7.87 2oraA1 ASP 59 HA -0.31 0.11 0.76 -0.75 4.63 4.43 2oraA1 ASP 59 HB2 0.01 0.12 0.02 -0.04 2.71 2.83 2oraA1 ASP 59 HB3 -0.17 0.02 0.21 -0.04 2.70 2.72 2oraA1 ILE 60 H -0.08 0.25 0.09 -0.55 8.25 7.95 2oraA1 ILE 60 HA -0.16 0.15 0.28 -0.75 4.18 3.70 2oraA1 ILE 60 HB -0.08 0.05 -0.14 -0.04 1.89 1.68 2oraA1 ILE 60 HG12 -0.05 -0.00 -0.03 -0.04 1.49 1.36 2oraA1 ILE 60 HG13 -0.06 -0.02 0.08 -0.04 1.21 1.17 2oraA1 ILE 60 HG23 0.18 0.03 -0.03 -0.04 0.93 1.06 2oraA1 ILE 60 HD13 -0.59 -0.02 -0.12 -0.04 0.88 0.10 2oraA1 GLU 61 H -0.04 -0.00 -0.36 -0.55 8.60 7.64 2oraA1 GLU 61 HA -0.07 0.12 0.35 -0.75 4.29 3.93 2oraA1 GLU 61 HB2 0.11 -0.10 0.04 -0.04 2.09 2.11 2oraA1 GLU 61 HB3 0.02 0.06 -0.09 -0.04 1.99 1.94 2oraA1 GLU 61 HG2 0.05 0.06 0.01 -0.04 2.34 2.41 2oraA1 GLU 61 HG3 0.02 0.03 0.01 -0.04 2.34 2.36 2oraA1 GLU 62 H -0.22 0.17 -0.42 -0.55 8.60 7.58 2oraA1 GLU 62 HA -0.16 0.10 0.54 -0.75 4.29 4.01 2oraA1 GLU 62 HB2 -0.20 -0.12 0.09 -0.04 2.09 1.81 2oraA1 GLU 62 HB3 -0.65 0.07 0.07 -0.04 1.99 1.44 2oraA1 GLU 62 HG2 -0.08 0.01 0.00 -0.04 2.34 2.24 2oraA1 GLU 62 HG3 -0.22 0.01 -0.03 -0.04 2.34 2.06 2oraA1 CYS 63 H -0.56 0.35 -0.03 -0.55 8.50 7.71 2oraA1 CYS 63 HA -0.41 0.08 0.61 -0.75 4.58 4.11 2oraA1 CYS 63 HB2 -1.33 -0.02 0.03 -0.04 2.97 1.61 2oraA1 CYS 63 HB3 -0.39 -0.04 0.12 -0.04 2.97 2.62 2oraA1 ARG 64 H -0.13 0.50 0.12 -0.55 8.46 8.40 2oraA1 ARG 64 HA 0.01 0.13 0.39 -0.75 4.34 4.12 2oraA1 ARG 64 HB2 -0.03 -0.12 -0.03 -0.04 1.90 1.68 2oraA1 ARG 64 HB3 -0.05 0.20 -0.32 -0.04 1.80 1.59 2oraA1 ARG 64 HG2 -0.12 0.00 -0.81 -0.04 1.67 0.70 2oraA1 ARG 64 HG3 -0.07 -0.11 -0.48 -0.04 1.67 0.97 2oraA1 ARG 64 HD2 -0.07 -0.12 -0.15 -0.04 3.22 2.84 2oraA1 ARG 64 HD3 -0.10 -0.03 -0.12 -0.04 3.22 2.93 2oraA1 ASP 65 H 0.01 0.54 -0.05 -0.55 8.40 8.34 2oraA1 ASP 65 HA -0.01 0.02 0.72 -0.75 4.63 4.61 2oraA1 ASP 65 HB2 0.04 0.22 0.00 -0.04 2.71 2.93 2oraA1 ASP 65 HB3 0.03 -0.02 0.11 -0.04 2.70 2.77 2oraA1 LYS 66 H -0.03 0.29 0.20 -0.55 8.42 8.32 2oraA1 LYS 66 HA -0.04 0.12 0.23 -0.75 4.32 3.87 2oraA1 LYS 66 HB2 -0.04 -0.02 0.11 -0.04 1.87 1.89 2oraA1 LYS 66 HB3 -0.05 0.04 0.11 -0.04 1.79 1.85 2oraA1 LYS 66 HG2 -0.05 -0.04 0.07 -0.04 1.46 1.40 2oraA1 LYS 66 HG3 -0.07 0.16 0.04 -0.04 1.46 1.55 2oraA1 LYS 66 HD2 -0.05 -0.14 0.22 -0.04 1.69 1.69 2oraA1 LYS 66 HD3 -0.05 -0.06 0.09 -0.04 1.68 1.62 2oraA1 LYS 66 HE2 -0.10 0.23 0.20 -0.04 2.99 3.28 2oraA1 LYS 66 HE3 -0.08 -0.08 0.21 -0.04 2.99 3.00 2oraA1 ALA 67 H -0.02 -0.05 -0.32 -0.55 8.40 7.47 2oraA1 ALA 67 HA -0.03 0.15 0.53 -0.75 4.34 4.23 2oraA1 ALA 67 HB3 -0.02 -0.02 0.03 -0.04 1.41 1.37 2oraA1 SER 68 H -0.02 0.32 -0.29 -0.55 8.46 7.93 2oraA1 SER 68 HA -0.05 0.11 0.62 -0.75 4.49 4.41 2oraA1 SER 68 HB2 0.05 -0.09 0.07 -0.04 3.95 3.94 2oraA1 SER 68 HB3 0.01 0.18 0.08 -0.04 3.93 4.16 2oraA1 PRO 69 HA -0.21 0.16 0.52 -0.51 4.44 4.40 2oraA1 PRO 69 HB2 -0.83 0.02 -0.09 -0.04 2.28 1.33 2oraA1 PRO 69 HB3 -0.32 0.03 0.09 -0.04 2.02 1.78 2oraA1 PRO 69 HG2 -1.02 -0.02 0.06 -0.04 2.03 1.01 2oraA1 PRO 69 HG3 -0.30 0.05 0.07 -0.04 2.03 1.81 2oraA1 PRO 69 HD2 -0.17 -0.01 0.26 -0.04 3.68 3.73 2oraA1 PRO 69 HD3 -0.15 0.31 0.23 -0.04 3.65 3.99 2oraA1 TYR 70 H -0.27 0.00 -0.13 -0.55 8.29 7.34 2oraA1 TYR 70 HA 0.21 0.16 0.66 -0.75 4.56 4.84 2oraA1 TYR 70 HB2 0.05 -0.03 -0.05 -0.04 3.06 3.00 2oraA1 TYR 70 HB3 0.19 0.01 0.08 -0.04 2.98 3.22 2oraA1 TYR 70 HD2 0.25 0.02 -0.07 -0.04 7.15 7.31 2oraA1 TYR 70 HE2 -0.04 0.04 -0.04 -0.04 6.85 6.78 2oraA1 GLU 71 H -0.28 0.10 0.11 -0.55 8.60 7.98 2oraA1 GLU 71 HA -0.21 0.11 0.58 -0.75 4.29 4.02 2oraA1 GLU 71 HB2 -0.37 -0.01 0.14 -0.04 2.09 1.81 2oraA1 GLU 71 HB3 -0.29 -0.02 -0.04 -0.04 1.99 1.60 2oraA1 GLU 71 HG2 -0.45 0.03 -0.01 -0.04 2.34 1.87 2oraA1 GLU 71 HG3 -1.47 0.01 0.03 -0.04 2.34 0.87 2oraA1 VAL 72 H -0.14 0.14 0.10 -0.55 8.24 7.79 2oraA1 VAL 72 HA -0.08 0.06 0.27 -0.75 4.13 3.63 2oraA1 VAL 72 HB -0.10 0.23 0.11 -0.04 2.12 2.31 2oraA1 VAL 72 HG13 -0.05 -0.01 -0.05 -0.04 0.97 0.82 2oraA1 VAL 72 HG23 -0.25 -0.05 -0.15 -0.04 0.95 0.46 2oraA1 MET 73 H -0.01 0.13 -0.14 -0.55 8.47 7.91 2oraA1 MET 73 HA 0.05 0.22 0.79 -0.75 4.52 4.82 2oraA1 MET 73 HB2 0.06 -0.02 0.02 -0.04 2.15 2.16 2oraA1 MET 73 HB3 0.08 -0.04 0.03 -0.04 2.03 2.06 2oraA1 MET 73 HG2 0.08 0.08 -0.47 -0.04 2.63 2.28 2oraA1 MET 73 HG3 0.16 -0.08 -0.10 -0.04 2.56 2.50 2oraA1 MET 73 HE3 0.09 -0.05 -0.04 -0.04 2.10 2.07 2oraA1 LEU 74 H 0.11 0.06 0.13 -0.55 8.37 8.12 2oraA1 LEU 74 HA 0.12 0.12 0.29 -0.75 4.35 4.12 2oraA1 LEU 74 HB2 0.07 -0.12 0.06 -0.04 1.64 1.61 2oraA1 LEU 74 HB3 0.10 0.18 -0.09 -0.04 1.64 1.78 2oraA1 LEU 74 HG 0.19 -0.03 0.10 -0.04 1.64 1.86 2oraA1 LEU 74 HD13 -0.21 -0.01 -0.02 -0.04 0.93 0.64 2oraA1 LEU 74 HD23 -0.25 0.02 -0.01 -0.04 0.89 0.60 2oraA1 PRO 75 HA 0.05 0.07 0.15 -0.51 4.44 4.19 2oraA1 PRO 75 HB2 0.03 -0.08 -0.00 -0.04 2.28 2.18 2oraA1 PRO 75 HB3 0.00 0.08 -0.10 -0.04 2.02 1.96 2oraA1 PRO 75 HG2 0.18 0.02 -0.23 -0.04 2.03 1.96 2oraA1 PRO 75 HG3 0.20 0.07 -0.20 -0.04 2.03 2.06 2oraA1 PRO 75 HD2 0.30 0.06 0.04 -0.04 3.68 4.04 2oraA1 PRO 75 HD3 0.17 0.29 0.01 -0.04 3.65 4.07 2oraA1 SER 76 H 0.02 0.05 0.11 -0.55 8.46 8.10 2oraA1 SER 76 HA 0.12 0.34 0.74 -0.75 4.49 4.94 2oraA1 SER 76 HB2 0.04 -0.01 0.16 -0.04 3.95 4.10 2oraA1 SER 76 HB3 0.03 0.10 0.09 -0.04 3.93 4.11 2oraA1 GLU 77 H 0.07 0.19 0.14 -0.55 8.60 8.46 2oraA1 GLU 77 HA -0.46 0.14 0.24 -0.75 4.29 3.45 2oraA1 GLU 77 HB2 0.01 -0.07 0.16 -0.04 2.09 2.15 2oraA1 GLU 77 HB3 -0.01 0.18 0.01 -0.04 1.99 2.13 2oraA1 GLU 77 HG2 0.22 0.01 -0.05 -0.04 2.34 2.48 2oraA1 GLU 77 HG3 0.16 -0.03 0.10 -0.04 2.34 2.54 2oraA1 ALA 78 H -0.02 0.08 -0.11 -0.55 8.40 7.80 2oraA1 ALA 78 HA -0.02 0.14 0.45 -0.75 4.34 4.15 2oraA1 ALA 78 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 2oraA1 GLY 79 H -0.03 0.01 -0.29 -0.55 8.43 7.57 2oraA1 GLY 79 HA2 -0.04 0.10 0.41 -0.51 4.01 3.97 2oraA1 GLY 79 HA3 -0.04 -0.01 0.29 -0.51 4.01 3.74 2oraA1 PHE 80 H -0.09 0.60 -0.23 -0.55 8.34 8.06 2oraA1 PHE 80 HA -0.21 0.03 0.35 -0.75 4.62 4.03 2oraA1 PHE 80 HB2 -0.75 0.03 -0.09 -0.04 3.15 2.30 2oraA1 PHE 80 HB3 -0.91 0.07 0.03 -0.04 3.06 2.21 2oraA1 PHE 80 HD2 -0.30 -0.00 -0.19 -0.04 7.28 6.75 2oraA1 PHE 80 HE2 -0.48 0.01 -0.15 -0.04 7.38 6.73 2oraA1 PHE 80 HZ -1.72 0.01 -0.23 -0.04 7.32 5.34 2oraA1 ALA 81 H -0.05 0.63 -0.05 -0.55 8.40 8.39 2oraA1 ALA 81 HA -0.00 0.01 0.26 -0.75 4.34 3.85 2oraA1 ALA 81 HB3 0.13 0.05 0.13 -0.04 1.41 1.68 2oraA1 ASP 82 H -0.05 0.52 -0.27 -0.55 8.40 8.05 2oraA1 ASP 82 HA -0.04 0.02 0.40 -0.75 4.63 4.25 2oraA1 ASP 82 HB2 -0.04 0.16 0.22 -0.04 2.71 3.01 2oraA1 ASP 82 HB3 -0.03 -0.02 -0.06 -0.04 2.70 2.55 2oraA1 TYR 83 H -0.08 0.46 -0.23 -0.55 8.29 7.90 2oraA1 TYR 83 HA -0.20 0.02 0.46 -0.75 4.56 4.08 2oraA1 TYR 83 HB2 -0.26 0.06 0.12 -0.04 3.06 2.93 2oraA1 TYR 83 HB3 -0.47 0.06 0.16 -0.04 2.98 2.68 2oraA1 TYR 83 HD2 -0.35 0.02 -0.07 -0.04 7.15 6.71 2oraA1 TYR 83 HE2 -0.79 -0.04 -0.04 -0.04 6.85 5.95 2oraA1 VAL 84 H -0.50 0.60 0.00 -0.55 8.24 7.80 2oraA1 VAL 84 HA -0.34 -0.02 0.32 -0.75 4.13 3.35 2oraA1 VAL 84 HB -0.94 0.07 0.01 -0.04 2.12 1.23 2oraA1 VAL 84 HG13 -0.50 0.02 -0.25 -0.04 0.97 0.21 2oraA1 VAL 84 HG23 -0.93 -0.02 -0.07 -0.04 0.95 -0.11 2oraA1 GLY 85 H -0.20 0.69 -0.18 -0.55 8.43 8.19 2oraA1 GLY 85 HA2 -0.02 0.14 0.26 -0.51 4.01 3.89 2oraA1 GLY 85 HA3 -0.03 0.08 0.34 -0.51 4.01 3.89 2oraA1 SER 86 H -0.19 0.47 -0.35 -0.55 8.46 7.84 2oraA1 SER 86 HA -0.09 0.03 0.59 -0.75 4.49 4.27 2oraA1 SER 86 HB2 -0.12 -0.07 0.15 -0.04 3.95 3.87 2oraA1 SER 86 HB3 -0.12 0.00 0.15 -0.04 3.93 3.93 2oraA1 LEU 87 H -0.23 0.41 -0.36 -0.55 8.37 7.64 2oraA1 LEU 87 HA -0.15 0.10 0.57 -0.75 4.35 4.12 2oraA1 LEU 87 HB2 -0.18 0.08 0.05 -0.04 1.64 1.55 2oraA1 LEU 87 HB3 -0.10 -0.04 0.09 -0.04 1.64 1.54 2oraA1 LEU 87 HG -0.16 -0.07 -0.08 -0.04 1.64 1.29 2oraA1 LEU 87 HD13 -0.34 -0.00 -0.11 -0.04 0.93 0.44 2oraA1 LEU 87 HD23 -0.51 0.02 -0.15 -0.04 0.89 0.21 2oraA1 GLY 88 H -0.08 0.22 -0.79 -0.55 8.43 7.23 2oraA1 GLY 88 HA2 -0.02 0.05 0.28 -0.51 4.01 3.81 2oraA1 GLY 88 HA3 -0.02 0.02 0.28 -0.51 4.01 3.78 2oraA1 ILE 89 H -0.05 0.36 -0.19 -0.55 8.25 7.83 2oraA1 ILE 89 HA 0.03 0.20 0.83 -0.75 4.18 4.48 2oraA1 ILE 89 HB -0.07 -0.03 -0.15 -0.04 1.89 1.60 2oraA1 ILE 89 HG12 -0.04 0.02 -0.22 -0.04 1.49 1.20 2oraA1 ILE 89 HG13 -0.05 0.11 -0.46 -0.04 1.21 0.77 2oraA1 ILE 89 HG23 -0.00 -0.02 -0.26 -0.04 0.93 0.61 2oraA1 ILE 89 HD13 -0.03 -0.04 -0.15 -0.04 0.88 0.62 2oraA1 SER 90 H 0.11 0.21 0.14 -0.55 8.46 8.38 2oraA1 SER 90 HA 0.24 0.33 0.94 -0.75 4.49 5.24 2oraA1 SER 90 HB2 0.08 0.36 0.19 -0.04 3.95 4.54 2oraA1 SER 90 HB3 0.07 0.03 -0.02 -0.04 3.93 3.97 2oraA1 ASN 91 H 0.02 0.21 0.24 -0.55 8.53 8.45 2oraA1 ASN 91 HA 0.15 0.14 0.44 -0.75 4.76 4.74 2oraA1 ASN 91 HB2 -0.03 0.02 0.05 -0.04 2.88 2.88 2oraA1 ASN 91 HB3 -0.10 0.08 0.16 -0.04 2.79 2.89 2oraA1 ASN 91 HD21 -0.05 0.12 0.10 -0.04 7.03 7.16 2oraA1 ASN 91 HD22 -0.02 -0.02 0.18 -0.04 7.74 7.84 2oraA1 ASP 92 H 0.09 -0.03 -0.41 -0.55 8.40 7.50 2oraA1 ASP 92 HA 0.04 0.27 0.91 -0.75 4.63 5.09 2oraA1 ASP 92 HB2 0.05 -0.02 0.00 -0.04 2.71 2.71 2oraA1 ASP 92 HB3 0.04 0.02 0.12 -0.04 2.70 2.84 2oraA1 THR 93 H 0.19 0.23 -0.23 -0.55 8.28 7.92 2oraA1 THR 93 HA 0.13 0.13 0.62 -0.75 4.39 4.51 2oraA1 THR 93 HB 0.11 -0.01 -0.02 -0.04 4.32 4.36 2oraA1 THR 93 HG23 0.07 0.02 -0.39 -0.04 1.22 0.88 2oraA1 HIS 94 H 0.22 0.67 0.25 -0.55 8.41 9.00 2oraA1 HIS 94 HA 0.03 0.10 0.57 -0.75 4.63 4.58 2oraA1 HIS 94 HB2 0.15 0.02 0.14 -0.04 3.26 3.54 2oraA1 HIS 94 HB3 0.18 0.00 0.28 -0.04 3.20 3.61 2oraA1 HIS 94 HD2 0.07 0.04 -0.26 -0.04 6.97 6.77 2oraA1 HIS 94 HE1 -0.39 -0.07 -0.14 -0.04 7.75 7.11 2oraA1 VAL 95 H 0.24 0.48 0.16 -0.55 8.24 8.57 2oraA1 VAL 95 HA -0.06 0.26 1.04 -0.75 4.13 4.61 2oraA1 VAL 95 HB -0.32 -0.01 0.18 -0.04 2.12 1.93 2oraA1 VAL 95 HG13 -0.39 -0.04 -0.32 -0.04 0.97 0.18 2oraA1 VAL 95 HG23 -0.49 0.03 -0.19 -0.04 0.95 0.27 2oraA1 VAL 96 H -0.06 0.88 0.38 -0.55 8.24 8.89 2oraA1 VAL 96 HA -0.00 0.19 1.00 -0.75 4.13 4.57 2oraA1 VAL 96 HB 0.06 0.00 0.02 -0.04 2.12 2.17 2oraA1 VAL 96 HG13 0.11 -0.04 -0.22 -0.04 0.97 0.78 2oraA1 VAL 96 HG23 -0.07 0.01 -0.26 -0.04 0.95 0.59 2oraA1 VAL 97 H 0.06 0.69 0.45 -0.55 8.24 8.89 2oraA1 VAL 97 HA -0.03 0.30 1.27 -0.75 4.13 4.91 2oraA1 VAL 97 HB 0.06 -0.07 0.06 -0.04 2.12 2.13 2oraA1 VAL 97 HG13 -0.06 -0.03 -0.06 -0.04 0.97 0.78 2oraA1 VAL 97 HG23 0.02 0.06 -0.23 -0.04 0.95 0.75 2oraA1 TYR 98 H -0.20 0.77 0.49 -0.55 8.29 8.80 2oraA1 TYR 98 HA 0.06 0.08 0.87 -0.75 4.56 4.82 2oraA1 TYR 98 HB2 0.09 -0.08 0.21 -0.04 3.06 3.23 2oraA1 TYR 98 HB3 0.02 0.06 -0.21 -0.04 2.98 2.81 2oraA1 TYR 98 HD2 -0.00 -0.03 -0.21 -0.04 7.15 6.87 2oraA1 TYR 98 HE2 -0.30 0.05 -0.16 -0.04 6.85 6.40 2oraA1 ASP 99 H 0.32 0.31 0.37 -0.55 8.40 8.85 2oraA1 ASP 99 HA 0.09 0.17 0.78 -0.75 4.63 4.91 2oraA1 ASP 99 HB2 0.13 -0.02 0.16 -0.04 2.71 2.94 2oraA1 ASP 99 HB3 0.14 0.15 -0.16 -0.04 2.70 2.79 2oraA1 GLY 100 H 0.25 0.13 0.15 -0.55 8.43 8.41 2oraA1 GLY 100 HA2 0.39 0.15 0.77 -0.51 4.01 4.81 2oraA1 GLY 100 HA3 0.36 0.11 0.34 -0.51 4.01 4.31 2oraA1 ASP 101 H 0.32 -0.11 -0.32 -0.55 8.40 7.74 2oraA1 ASP 101 HA 0.41 0.13 0.36 -0.75 4.63 4.77 2oraA1 ASP 101 HB2 0.39 -0.08 0.05 -0.04 2.71 3.04 2oraA1 ASP 101 HB3 0.36 -0.06 -0.17 -0.04 2.70 2.79 2oraA1 ASP 102 H 0.20 0.14 0.18 -0.55 8.40 8.37 2oraA1 ASP 102 HA 0.12 0.20 0.44 -0.75 4.63 4.64 2oraA1 ASP 102 HB2 0.10 -0.05 0.07 -0.04 2.71 2.78 2oraA1 ASP 102 HB3 0.07 0.09 0.09 -0.04 2.70 2.91 2oraA1 LEU 103 H 0.22 -0.12 -0.41 -0.55 8.37 7.51 2oraA1 LEU 103 HA 0.08 0.23 0.51 -0.75 4.35 4.41 2oraA1 LEU 103 HB2 0.27 -0.13 0.03 -0.04 1.64 1.77 2oraA1 LEU 103 HB3 0.24 -0.06 -0.10 -0.04 1.64 1.67 2oraA1 LEU 103 HG 0.07 -0.02 0.01 -0.04 1.64 1.66 2oraA1 LEU 103 HD13 0.01 0.04 0.08 -0.04 0.93 1.03 2oraA1 LEU 103 HD23 0.09 0.00 -0.02 -0.04 0.89 0.92 2oraA1 GLY 104 H 0.17 0.23 -0.51 -0.55 8.43 7.77 2oraA1 GLY 104 HA2 0.07 0.09 0.26 -0.51 4.01 3.91 2oraA1 GLY 104 HA3 0.03 0.37 0.85 -0.51 4.01 4.74 2oraA1 SER 105 H 0.24 0.18 -0.41 -0.55 8.46 7.93 2oraA1 SER 105 HA 0.26 -0.11 0.52 -0.75 4.49 4.41 2oraA1 SER 105 HB2 0.14 0.18 -0.09 -0.04 3.95 4.14 2oraA1 SER 105 HB3 0.23 0.08 -0.26 -0.04 3.93 3.93 2oraA1 PHE 106 H 0.37 -0.11 0.11 -0.55 8.34 8.16 2oraA1 PHE 106 HA 0.23 0.32 0.95 -0.75 4.62 5.37 2oraA1 PHE 106 HB2 0.27 -0.06 -0.13 -0.04 3.15 3.19 2oraA1 PHE 106 HB3 0.31 -0.10 0.17 -0.04 3.06 3.40 2oraA1 PHE 106 HD2 0.13 -0.01 -0.22 -0.04 7.28 7.15 2oraA1 PHE 106 HE2 0.08 -0.01 -0.01 -0.04 7.38 7.41 2oraA1 PHE 106 HZ 0.03 0.02 0.02 -0.04 7.32 7.35 2oraA1 TYR 107 H 0.54 0.01 0.20 -0.55 8.29 8.50 2oraA1 TYR 107 HA 0.20 0.19 0.68 -0.75 4.56 4.88 2oraA1 TYR 107 HB2 0.11 -0.10 0.22 -0.04 3.06 3.25 2oraA1 TYR 107 HB3 0.08 0.16 0.06 -0.04 2.98 3.23 2oraA1 TYR 107 HD2 0.11 -0.05 0.01 -0.04 7.15 7.17 2oraA1 TYR 107 HE2 -0.18 0.04 -0.06 -0.04 6.85 6.61 2oraA1 ALA 108 H 0.22 -0.15 -0.07 -0.55 8.40 7.85 2oraA1 ALA 108 HA 0.09 0.12 0.30 -0.75 4.34 4.09 2oraA1 ALA 108 HB3 0.09 0.02 -0.11 -0.04 1.41 1.37 2oraA1 PRO 109 HA 0.08 0.12 0.35 -0.51 4.44 4.47 2oraA1 PRO 109 HB2 -0.20 -0.01 -0.30 -0.04 2.28 1.73 2oraA1 PRO 109 HB3 -0.28 0.12 -0.10 -0.04 2.02 1.72 2oraA1 PRO 109 HG2 -1.51 0.08 -0.17 -0.04 2.03 0.39 2oraA1 PRO 109 HG3 -0.49 0.07 -0.13 -0.04 2.03 1.45 2oraA1 PRO 109 HD2 0.02 0.20 -0.51 -0.04 3.68 3.36 2oraA1 PRO 109 HD3 -0.02 -0.03 -0.14 -0.04 3.65 3.41 2oraA1 ARG 110 H 0.04 0.25 -0.46 -0.55 8.46 7.74 2oraA1 ARG 110 HA 0.16 0.08 0.49 -0.75 4.34 4.31 2oraA1 ARG 110 HB2 -0.07 0.08 0.20 -0.04 1.90 2.07 2oraA1 ARG 110 HB3 -0.11 -0.05 0.17 -0.04 1.80 1.77 2oraA1 ARG 110 HG2 -0.02 -0.06 -0.00 -0.04 1.67 1.55 2oraA1 ARG 110 HG3 0.14 0.01 -0.19 -0.04 1.67 1.59 2oraA1 ARG 110 HD2 0.17 0.03 -0.09 -0.04 3.22 3.30 2oraA1 ARG 110 HD3 0.29 -0.09 -0.13 -0.04 3.22 3.25 2oraA1 VAL 111 H 0.11 0.32 -0.11 -0.55 8.24 8.01 2oraA1 VAL 111 HA 0.04 0.07 0.42 -0.75 4.13 3.90 2oraA1 VAL 111 HB -0.05 0.02 0.01 -0.04 2.12 2.07 2oraA1 VAL 111 HG13 -0.42 0.01 -0.11 -0.04 0.97 0.41 2oraA1 VAL 111 HG23 -0.12 0.02 -0.03 -0.04 0.95 0.77 2oraA1 TRP 112 H 0.31 0.39 -0.25 -0.55 7.97 7.88 2oraA1 TRP 112 HA 0.09 0.06 0.29 -0.75 4.62 4.30 2oraA1 TRP 112 HB2 0.00 -0.03 -0.04 -0.04 3.23 3.11 2oraA1 TRP 112 HB3 0.02 0.07 0.13 -0.04 3.23 3.41 2oraA1 TRP 112 HD1 -0.02 -0.01 -0.29 -0.04 7.22 6.86 2oraA1 TRP 112 HE1 -0.22 0.08 0.01 -0.04 10.20 10.04 2oraA1 TRP 112 HE3 0.03 0.08 0.02 -0.04 7.59 7.68 2oraA1 TRP 112 HZ2 -1.36 0.01 -0.02 -0.04 7.44 6.03 2oraA1 TRP 112 HZ3 0.02 -0.06 -0.20 -0.04 7.13 6.85 2oraA1 TRP 112 HH2 -0.08 0.12 -0.13 -0.04 7.19 7.05 2oraA1 TRP 113 H 0.48 0.55 -0.14 -0.55 7.97 8.32 2oraA1 TRP 113 HA -0.61 0.01 0.35 -0.75 4.62 3.62 2oraA1 TRP 113 HB2 -0.02 -0.03 0.10 -0.04 3.23 3.24 2oraA1 TRP 113 HB3 -0.01 0.08 0.17 -0.04 3.23 3.43 2oraA1 TRP 113 HD1 -0.19 0.04 0.03 -0.04 7.22 7.07 2oraA1 TRP 113 HE1 -0.11 0.36 0.17 -0.04 10.20 10.57 2oraA1 TRP 113 HE3 -0.09 0.13 0.00 -0.04 7.59 7.58 2oraA1 TRP 113 HZ2 -0.12 0.04 0.10 -0.04 7.44 7.42 2oraA1 TRP 113 HZ3 -0.11 0.01 0.01 -0.04 7.13 7.00 2oraA1 TRP 113 HH2 -0.12 -0.09 0.04 -0.04 7.19 6.97 2oraA1 MET 114 H 0.10 0.51 -0.17 -0.55 8.47 8.37 2oraA1 MET 114 HA -0.97 -0.04 0.32 -0.75 4.52 3.07 2oraA1 MET 114 HB2 -0.06 0.05 0.05 -0.04 2.15 2.15 2oraA1 MET 114 HB3 -0.27 -0.06 -0.02 -0.04 2.03 1.64 2oraA1 MET 114 HG2 0.03 -0.07 0.00 -0.04 2.63 2.55 2oraA1 MET 114 HG3 0.27 0.30 0.09 -0.04 2.56 3.17 2oraA1 MET 114 HE3 0.29 0.01 -0.05 -0.04 2.10 2.31 2oraA1 PHE 115 H 0.02 0.60 -0.29 -0.55 8.34 8.13 2oraA1 PHE 115 HA 0.02 -0.01 0.41 -0.75 4.62 4.28 2oraA1 PHE 115 HB2 -0.04 0.14 0.14 -0.04 3.15 3.35 2oraA1 PHE 115 HB3 0.12 0.05 -0.03 -0.04 3.06 3.16 2oraA1 PHE 115 HD2 -0.03 0.11 -0.08 -0.04 7.28 7.24 2oraA1 PHE 115 HE2 -0.39 -0.04 -0.16 -0.04 7.38 6.75 2oraA1 PHE 115 HZ -0.22 -0.02 -0.14 -0.04 7.32 6.90 2oraA1 ARG 116 H -0.35 0.39 -0.09 -0.55 8.46 7.86 2oraA1 ARG 116 HA -0.18 0.11 0.33 -0.75 4.34 3.84 2oraA1 ARG 116 HB2 -0.62 0.03 0.13 -0.04 1.90 1.41 2oraA1 ARG 116 HB3 -0.35 -0.05 0.02 -0.04 1.80 1.39 2oraA1 ARG 116 HG2 -0.38 0.02 0.04 -0.04 1.67 1.31 2oraA1 ARG 116 HG3 -0.73 0.13 0.05 -0.04 1.67 1.07 2oraA1 ARG 116 HD2 -1.02 -0.03 -0.03 -0.04 3.22 2.09 2oraA1 ARG 116 HD3 -2.10 -0.05 -0.08 -0.04 3.22 0.95 2oraA1 VAL 117 H -0.91 0.70 -0.04 -0.55 8.24 7.45 2oraA1 VAL 117 HA -0.50 0.04 0.46 -0.75 4.13 3.37 2oraA1 VAL 117 HB -1.64 0.08 0.07 -0.04 2.12 0.60 2oraA1 VAL 117 HG13 -1.57 0.01 -0.08 -0.04 0.97 -0.72 2oraA1 VAL 117 HG23 -0.52 -0.04 -0.05 -0.04 0.95 0.30 2oraA1 PHE 118 H -0.43 0.48 -0.59 -0.55 8.34 7.24 2oraA1 PHE 118 HA -0.23 0.00 0.58 -0.75 4.62 4.21 2oraA1 PHE 118 HB2 -0.55 0.21 0.07 -0.04 3.15 2.84 2oraA1 PHE 118 HB3 -0.07 -0.17 0.11 -0.04 3.06 2.89 2oraA1 PHE 118 HD2 -1.15 0.06 -0.18 -0.04 7.28 5.97 2oraA1 PHE 118 HE2 -0.37 -0.08 -0.14 -0.04 7.38 6.76 2oraA1 PHE 118 HZ -0.16 0.22 -0.28 -0.04 7.32 7.05 2oraA1 GLY 119 H -0.12 0.53 -0.38 -0.55 8.43 7.91 2oraA1 GLY 119 HA2 -0.03 -0.02 0.32 -0.51 4.01 3.76 2oraA1 GLY 119 HA3 0.02 0.04 0.61 -0.51 4.01 4.17 2oraA1 HIS 120 H 0.20 0.57 -0.12 -0.55 8.41 8.52 2oraA1 HIS 120 HA 0.04 0.15 0.75 -0.75 4.63 4.82 2oraA1 HIS 120 HB2 0.55 -0.00 -0.05 -0.04 3.26 3.72 2oraA1 HIS 120 HB3 0.28 -0.12 -0.04 -0.04 3.20 3.27 2oraA1 HIS 120 HD2 -0.11 -0.11 -0.25 -0.04 6.97 6.45 2oraA1 HIS 120 HE1 0.11 -0.00 -0.11 -0.04 7.75 7.71 2oraA1 ARG 121 H -0.25 0.32 0.05 -0.55 8.46 8.03 2oraA1 ARG 121 HA -0.19 0.10 0.80 -0.75 4.34 4.29 2oraA1 ARG 121 HB2 -0.08 -0.10 0.01 -0.04 1.90 1.70 2oraA1 ARG 121 HB3 -0.07 0.04 -0.02 -0.04 1.80 1.71 2oraA1 ARG 121 HG2 -0.13 0.07 0.23 -0.04 1.67 1.80 2oraA1 ARG 121 HG3 -0.03 -0.14 0.11 -0.04 1.67 1.57 2oraA1 ARG 121 HD2 -0.10 0.06 0.09 -0.04 3.22 3.23 2oraA1 ARG 121 HD3 -0.07 0.00 0.10 -0.04 3.22 3.22 2oraA1 THR 122 H -0.37 0.19 -0.20 -0.55 8.28 7.35 2oraA1 THR 122 HA -1.63 -0.02 0.24 -0.75 4.39 2.22 2oraA1 THR 122 HB -0.35 -0.06 0.09 -0.04 4.32 3.95 2oraA1 THR 122 HG23 -0.54 0.16 0.22 -0.04 1.22 1.01 2oraA1 VAL 123 H -0.12 0.30 0.14 -0.55 8.24 8.01 2oraA1 VAL 123 HA 0.18 0.26 0.76 -0.75 4.13 4.58 2oraA1 VAL 123 HB 0.01 0.17 -0.10 -0.04 2.12 2.16 2oraA1 VAL 123 HG13 -0.00 -0.06 -0.06 -0.04 0.97 0.80 2oraA1 VAL 123 HG23 0.11 0.00 -0.07 -0.04 0.95 0.96 2oraA1 SER 124 H 0.17 0.68 0.42 -0.55 8.46 9.19 2oraA1 SER 124 HA 0.24 0.22 0.84 -0.75 4.49 5.04 2oraA1 SER 124 HB2 0.04 -0.17 -0.26 -0.04 3.95 3.51 2oraA1 SER 124 HB3 0.07 -0.04 -0.44 -0.04 3.93 3.48 2oraA1 VAL 125 H -0.09 0.74 0.42 -0.55 8.24 8.76 2oraA1 VAL 125 HA 0.05 0.28 1.05 -0.75 4.13 4.75 2oraA1 VAL 125 HB -0.25 0.19 0.23 -0.04 2.12 2.25 2oraA1 VAL 125 HG13 -0.09 -0.03 -0.18 -0.04 0.97 0.62 2oraA1 VAL 125 HG23 -0.06 -0.03 -0.20 -0.04 0.95 0.62 2oraA1 LEU 126 H 0.11 0.55 0.28 -0.55 8.37 8.76 2oraA1 LEU 126 HA 0.11 0.12 0.36 -0.75 4.35 4.19 2oraA1 LEU 126 HB2 0.18 0.06 0.13 -0.04 1.64 1.97 2oraA1 LEU 126 HB3 0.15 -0.19 0.17 -0.04 1.64 1.73 2oraA1 LEU 126 HG 0.05 0.04 -0.15 -0.04 1.64 1.54 2oraA1 LEU 126 HD13 -0.06 -0.00 -0.19 -0.04 0.93 0.63 2oraA1 LEU 126 HD23 0.20 0.04 -0.27 -0.04 0.89 0.81 2oraA1 ASN 127 H 0.10 0.58 0.46 -0.55 8.53 9.12 2oraA1 ASN 127 HA 0.11 -0.01 0.46 -0.75 4.76 4.57 2oraA1 ASN 127 HB2 0.09 0.03 0.17 -0.04 2.88 3.13 2oraA1 ASN 127 HB3 0.19 -0.03 0.17 -0.04 2.79 3.08 2oraA1 ASN 127 HD21 0.13 0.07 0.02 -0.04 7.03 7.20 2oraA1 ASN 127 HD22 0.09 0.00 -0.01 -0.04 7.74 7.78 2oraA1 GLY 128 H 0.07 0.16 0.30 -0.55 8.43 8.42 2oraA1 GLY 128 HA2 -0.49 0.19 0.30 -0.51 4.01 3.50 2oraA1 GLY 128 HA3 -0.13 0.08 0.75 -0.51 4.01 4.20 2oraA1 GLY 129 H 0.12 0.55 -0.13 -0.55 8.43 8.42 2oraA1 GLY 129 HA2 0.20 -0.05 0.49 -0.51 4.01 4.13 2oraA1 GLY 129 HA3 0.18 0.16 0.56 -0.51 4.01 4.40 2oraA1 PHE 130 H 0.37 0.37 0.30 -0.55 8.34 8.82 2oraA1 PHE 130 HA -0.06 0.06 0.34 -0.75 4.62 4.20 2oraA1 PHE 130 HB2 0.22 -0.04 0.01 -0.04 3.15 3.30 2oraA1 PHE 130 HB3 0.17 0.03 -0.02 -0.04 3.06 3.20 2oraA1 PHE 130 HD2 -0.31 -0.03 -0.07 -0.04 7.28 6.83 2oraA1 PHE 130 HE2 -0.12 0.03 -0.14 -0.04 7.38 7.12 2oraA1 PHE 130 HZ 0.13 -0.00 -0.44 -0.04 7.32 6.97 2oraA1 ARG 131 H 0.23 0.10 -0.12 -0.55 8.46 8.11 2oraA1 ARG 131 HA 0.10 0.00 0.35 -0.75 4.34 4.04 2oraA1 ARG 131 HB2 0.11 -0.01 0.07 -0.04 1.90 2.03 2oraA1 ARG 131 HB3 0.08 0.08 0.13 -0.04 1.80 2.05 2oraA1 ARG 131 HG2 -0.03 0.10 -0.15 -0.04 1.67 1.55 2oraA1 ARG 131 HG3 0.03 -0.09 -0.07 -0.04 1.67 1.49 2oraA1 ARG 131 HD2 0.05 -0.10 0.03 -0.04 3.22 3.17 2oraA1 ARG 131 HD3 0.03 -0.02 -0.13 -0.04 3.22 3.06 2oraA1 ASN 132 H 0.06 0.53 -0.25 -0.55 8.53 8.32 2oraA1 ASN 132 HA 0.05 0.05 0.58 -0.75 4.76 4.69 2oraA1 ASN 132 HB2 0.02 0.09 0.04 -0.04 2.88 3.00 2oraA1 ASN 132 HB3 0.21 -0.09 -0.01 -0.04 2.79 2.86 2oraA1 ASN 132 HD21 -0.44 0.36 0.10 -0.04 7.03 7.01 2oraA1 ASN 132 HD22 -0.37 0.34 0.21 -0.04 7.74 7.89 2oraA1 TRP 133 H 0.27 0.36 -0.14 -0.55 7.97 7.91 2oraA1 TRP 133 HA 0.16 -0.06 0.30 -0.75 4.62 4.27 2oraA1 TRP 133 HB2 -0.08 -0.05 0.03 -0.04 3.23 3.09 2oraA1 TRP 133 HB3 -0.40 0.08 0.11 -0.04 3.23 2.99 2oraA1 TRP 133 HD1 -0.61 -0.01 -0.30 -0.04 7.22 6.27 2oraA1 TRP 133 HE1 0.04 0.41 -0.27 -0.04 10.20 10.34 2oraA1 TRP 133 HE3 -0.12 -0.08 -0.02 -0.04 7.59 7.32 2oraA1 TRP 133 HZ2 0.04 0.17 0.01 -0.04 7.44 7.62 2oraA1 TRP 133 HZ3 -0.18 -0.02 0.01 -0.04 7.13 6.90 2oraA1 TRP 133 HH2 -0.07 0.03 -0.19 -0.04 7.19 6.92 2oraA1 LEU 134 H -0.04 0.66 -0.27 -0.55 8.37 8.18 2oraA1 LEU 134 HA -0.17 0.07 0.35 -0.75 4.35 3.85 2oraA1 LEU 134 HB2 -0.09 0.15 0.15 -0.04 1.64 1.80 2oraA1 LEU 134 HB3 -0.07 -0.01 0.00 -0.04 1.64 1.53 2oraA1 LEU 134 HG -0.09 -0.00 -0.04 -0.04 1.64 1.47 2oraA1 LEU 134 HD13 -0.56 0.01 -0.12 -0.04 0.93 0.22 2oraA1 LEU 134 HD23 -0.01 -0.02 -0.09 -0.04 0.89 0.73 2oraA1 LYS 135 H -0.02 0.50 0.09 -0.55 8.42 8.43 2oraA1 LYS 135 HA -0.04 -0.04 0.32 -0.75 4.32 3.81 2oraA1 LYS 135 HB2 0.02 0.04 0.18 -0.04 1.87 2.07 2oraA1 LYS 135 HB3 0.01 -0.05 0.03 -0.04 1.79 1.74 2oraA1 LYS 135 HG2 -0.00 -0.05 0.10 -0.04 1.46 1.46 2oraA1 LYS 135 HG3 0.01 0.12 0.12 -0.04 1.46 1.67 2oraA1 LYS 135 HD2 0.02 -0.03 0.02 -0.04 1.69 1.66 2oraA1 LYS 135 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 2oraA1 LYS 135 HE2 0.01 0.02 0.04 -0.04 2.99 3.02 2oraA1 LYS 135 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95 2oraA1 GLU 136 H -0.08 0.39 -0.88 -0.55 8.60 7.49 2oraA1 GLU 136 HA -0.16 0.04 0.70 -0.75 4.29 4.11 2oraA1 GLU 136 HB2 -0.11 0.11 0.06 -0.04 2.09 2.10 2oraA1 GLU 136 HB3 -0.36 -0.11 0.09 -0.04 1.99 1.58 2oraA1 GLU 136 HG2 0.01 -0.03 -0.05 -0.04 2.34 2.24 2oraA1 GLU 136 HG3 0.06 0.04 -0.09 -0.04 2.34 2.31 2oraA1 GLY 137 H -0.24 1.44 0.18 -0.55 8.43 9.27 2oraA1 GLY 137 HA2 -0.21 -0.04 0.35 -0.51 4.01 3.59 2oraA1 GLY 137 HA3 -0.26 0.00 0.52 -0.51 4.01 3.76 2oraA1 HIS 138 H -0.71 0.32 -0.10 -0.55 8.41 7.37 2oraA1 HIS 138 HA -0.45 0.08 0.49 -0.75 4.63 4.00 2oraA1 HIS 138 HB2 -2.81 -0.04 -0.01 -0.04 3.26 0.36 2oraA1 HIS 138 HB3 -1.30 -0.00 0.12 -0.04 3.20 1.97 2oraA1 HIS 138 HD2 -0.73 0.14 0.12 -0.04 6.97 6.46 2oraA1 HIS 138 HE1 -0.15 -0.08 -0.09 -0.04 7.75 7.40 2oraA1 PRO 139 HA 0.01 0.05 0.46 -0.51 4.44 4.46 2oraA1 PRO 139 HB2 0.16 0.03 -0.02 -0.04 2.28 2.40 2oraA1 PRO 139 HB3 0.05 0.02 0.12 -0.04 2.02 2.17 2oraA1 PRO 139 HG2 0.18 0.01 0.11 -0.04 2.03 2.28 2oraA1 PRO 139 HG3 0.03 0.04 0.10 -0.04 2.03 2.16 2oraA1 PRO 139 HD2 -0.23 0.01 0.20 -0.04 3.68 3.62 2oraA1 PRO 139 HD3 -0.10 0.15 0.23 -0.04 3.65 3.88 2oraA1 VAL 140 H 0.09 0.21 0.25 -0.55 8.24 8.24 2oraA1 VAL 140 HA 0.35 0.22 0.80 -0.75 4.13 4.75 2oraA1 VAL 140 HB 0.25 -0.10 -0.01 -0.04 2.12 2.22 2oraA1 VAL 140 HG13 0.25 0.02 -0.28 -0.04 0.97 0.92 2oraA1 VAL 140 HG23 0.07 -0.00 -0.11 -0.04 0.95 0.87 2oraA1 THR 141 H -0.07 0.28 0.29 -0.55 8.28 8.23 2oraA1 THR 141 HA -0.06 0.09 0.64 -0.75 4.39 4.31 2oraA1 THR 141 HB 0.01 0.11 -0.11 -0.04 4.32 4.29 2oraA1 THR 141 HG23 -0.04 0.05 -0.16 -0.04 1.22 1.03 2oraA1 SER 142 H -0.10 0.02 0.22 -0.55 8.46 8.05 2oraA1 SER 142 HA -0.31 0.34 0.87 -0.75 4.49 4.63 2oraA1 SER 142 HB2 -0.05 0.06 0.26 -0.04 3.95 4.18 2oraA1 SER 142 HB3 -0.08 0.36 0.18 -0.04 3.93 4.35 2oraA1 GLU 143 H -0.04 -0.10 0.04 -0.55 8.60 7.96 2oraA1 GLU 143 HA 0.03 0.03 0.41 -0.75 4.29 4.01 2oraA1 GLU 143 HB2 0.04 -0.12 0.12 -0.04 2.09 2.09 2oraA1 GLU 143 HB3 0.08 0.13 -0.15 -0.04 1.99 2.01 2oraA1 GLU 143 HG2 0.03 0.05 0.06 -0.04 2.34 2.45 2oraA1 GLU 143 HG3 0.02 -0.07 0.07 -0.04 2.34 2.33 2oraA1 PRO 144 HA 0.08 0.15 0.48 -0.51 4.44 4.65 2oraA1 PRO 144 HB2 0.04 0.06 -0.12 -0.04 2.28 2.22 2oraA1 PRO 144 HB3 0.04 0.01 0.09 -0.04 2.02 2.12 2oraA1 PRO 144 HG2 0.03 0.00 0.04 -0.04 2.03 2.06 2oraA1 PRO 144 HG3 0.03 0.00 0.08 -0.04 2.03 2.10 2oraA1 PRO 144 HD2 0.04 0.05 0.17 -0.04 3.68 3.89 2oraA1 PRO 144 HD3 0.04 0.07 0.24 -0.04 3.65 3.96 2oraA1 SER 145 H 0.03 0.16 0.17 -0.55 8.46 8.28 2oraA1 SER 145 HA 0.04 0.10 0.77 -0.75 4.49 4.65 2oraA1 SER 145 HB2 0.02 -0.07 0.06 -0.04 3.95 3.92 2oraA1 SER 145 HB3 0.02 0.05 -0.13 -0.04 3.93 3.83 2oraA1 ARG 146 H 0.02 0.14 -0.05 -0.55 8.46 8.02 2oraA1 ARG 146 HA -0.00 0.20 0.81 -0.75 4.34 4.60 2oraA1 ARG 146 HB2 0.01 -0.05 0.08 -0.04 1.90 1.90 2oraA1 ARG 146 HB3 0.00 0.02 0.08 -0.04 1.80 1.86 2oraA1 ARG 146 HG2 0.02 -0.06 -1.08 -0.04 1.67 0.50 2oraA1 ARG 146 HG3 0.02 -0.06 -0.18 -0.04 1.67 1.41 2oraA1 ARG 146 HD2 0.01 -0.09 -0.04 -0.04 3.22 3.06 2oraA1 ARG 146 HD3 0.00 0.03 0.04 -0.04 3.22 3.25 2oraA1 PRO 147 HA 0.00 -0.03 0.37 -0.51 4.44 4.27 2oraA1 PRO 147 HB2 -0.02 0.18 -0.30 -0.04 2.28 2.10 2oraA1 PRO 147 HB3 -0.00 0.01 -0.00 -0.04 2.02 1.98 2oraA1 PRO 147 HG2 -0.05 0.02 -0.33 -0.04 2.03 1.63 2oraA1 PRO 147 HG3 -0.03 0.07 -0.10 -0.04 2.03 1.93 2oraA1 PRO 147 HD2 -0.03 0.11 -0.00 -0.04 3.68 3.72 2oraA1 PRO 147 HD3 -0.01 0.07 -0.17 -0.04 3.65 3.50 2oraA1 GLU 148 H 0.00 0.04 0.17 -0.55 8.60 8.26 2oraA1 GLU 148 HA -0.01 0.10 0.57 -0.75 4.29 4.20 2oraA1 GLU 148 HB2 0.00 -0.06 0.17 -0.04 2.09 2.16 2oraA1 GLU 148 HB3 0.00 0.01 0.05 -0.04 1.99 2.01 2oraA1 GLU 148 HG2 0.00 -0.07 0.05 -0.04 2.34 2.28 2oraA1 GLU 148 HG3 -0.00 0.09 0.10 -0.04 2.34 2.49 2oraA1 PRO 149 HA -0.03 0.15 0.54 -0.51 4.44 4.59 2oraA1 PRO 149 HB2 -0.02 0.01 -0.10 -0.04 2.28 2.13 2oraA1 PRO 149 HB3 -0.03 0.02 0.11 -0.04 2.02 2.08 2oraA1 PRO 149 HG2 -0.01 -0.05 0.06 -0.04 2.03 1.99 2oraA1 PRO 149 HG3 -0.02 0.01 0.10 -0.04 2.03 2.08 2oraA1 PRO 149 HD2 -0.01 0.01 0.20 -0.04 3.68 3.84 2oraA1 PRO 149 HD3 -0.01 0.14 0.26 -0.04 3.65 3.99 2oraA1 ALA 150 H -0.01 0.65 0.31 -0.55 8.40 8.79 2oraA1 ALA 150 HA 0.02 0.11 0.75 -0.75 4.34 4.46 2oraA1 ALA 150 HB3 0.03 0.03 -0.33 -0.04 1.41 1.10 2oraA1 ILE 151 H 0.04 0.14 0.12 -0.55 8.25 8.00 2oraA1 ILE 151 HA 0.04 0.15 0.82 -0.75 4.18 4.44 2oraA1 ILE 151 HB 0.02 -0.02 0.07 -0.04 1.89 1.92 2oraA1 ILE 151 HG12 0.01 0.06 -0.06 -0.04 1.49 1.46 2oraA1 ILE 151 HG13 0.01 -0.03 -0.03 -0.04 1.21 1.11 2oraA1 ILE 151 HG23 0.01 -0.02 -0.13 -0.04 0.93 0.75 2oraA1 ILE 151 HD13 0.02 -0.02 -0.01 -0.04 0.88 0.83 2oraA1 PHE 152 H 0.15 0.27 0.16 -0.55 8.34 8.36 2oraA1 PHE 152 HA 0.02 0.01 0.90 -0.75 4.62 4.79 2oraA1 PHE 152 HB2 -0.01 0.38 -0.20 -0.04 3.15 3.27 2oraA1 PHE 152 HB3 -0.04 -0.00 0.05 -0.04 3.06 3.03 2oraA1 PHE 152 HD2 0.01 -0.07 -0.52 -0.04 7.28 6.66 2oraA1 PHE 152 HE2 -0.08 -0.01 -0.24 -0.04 7.38 7.01 2oraA1 PHE 152 HZ 0.26 0.03 -0.16 -0.04 7.32 7.41 2oraA1 LYS 153 H -0.54 0.20 0.10 -0.55 8.42 7.63 2oraA1 LYS 153 HA -0.04 0.10 0.89 -0.75 4.32 4.51 2oraA1 LYS 153 HB2 -0.07 -0.00 -0.03 -0.04 1.87 1.73 2oraA1 LYS 153 HB3 -0.15 -0.00 0.10 -0.04 1.79 1.70 2oraA1 LYS 153 HG2 -0.04 0.01 -0.08 -0.04 1.46 1.31 2oraA1 LYS 153 HG3 -0.05 -0.02 -0.04 -0.04 1.46 1.30 2oraA1 LYS 153 HD2 -0.12 -0.00 -0.06 -0.04 1.69 1.48 2oraA1 LYS 153 HD3 -0.09 0.03 -0.60 -0.04 1.68 0.98 2oraA1 LYS 153 HE2 -0.04 -0.01 -0.06 -0.04 2.99 2.84 2oraA1 LYS 153 HE3 -0.04 0.02 -0.13 -0.04 2.99 2.81 2oraA1 ALA 154 H 0.05 0.11 0.11 -0.55 8.40 8.13 2oraA1 ALA 154 HA 0.11 0.37 0.93 -0.75 4.34 4.99 2oraA1 ALA 154 HB3 0.14 -0.02 0.01 -0.04 1.41 1.50 2oraA1 THR 155 H 0.12 0.87 0.15 -0.55 8.28 8.86 2oraA1 THR 155 HA 0.07 0.03 0.98 -0.75 4.39 4.72 2oraA1 THR 155 HB 0.01 0.07 0.02 -0.04 4.32 4.38 2oraA1 THR 155 HG23 0.01 0.02 -0.07 -0.04 1.22 1.13 2oraA1 LEU 156 H 0.10 0.03 0.11 -0.55 8.37 8.07 2oraA1 LEU 156 HA -0.11 0.28 0.55 -0.75 4.35 4.32 2oraA1 LEU 156 HB2 0.10 -0.08 0.12 -0.04 1.64 1.74 2oraA1 LEU 156 HB3 -0.00 -0.05 0.08 -0.04 1.64 1.63 2oraA1 LEU 156 HG -0.17 -0.01 -0.14 -0.04 1.64 1.28 2oraA1 LEU 156 HD13 -0.51 0.04 -0.09 -0.04 0.93 0.33 2oraA1 LEU 156 HD23 -0.02 -0.02 -0.03 -0.04 0.89 0.78 2oraA1 ASN 157 H -0.25 0.77 0.34 -0.55 8.53 8.84 2oraA1 ASN 157 HA -0.06 0.10 0.99 -0.75 4.76 5.04 2oraA1 ASN 157 HB2 -0.08 0.10 -0.01 -0.04 2.88 2.85 2oraA1 ASN 157 HB3 -0.16 0.11 0.23 -0.04 2.79 2.93 2oraA1 ASN 157 HD21 -0.03 -0.00 -0.01 -0.04 7.03 6.94 2oraA1 ASN 157 HD22 -0.08 0.12 0.02 -0.04 7.74 7.75 2oraA1 ARG 158 H -0.04 0.29 -0.07 -0.55 8.46 8.08 2oraA1 ARG 158 HA -0.03 0.01 0.32 -0.75 4.34 3.88 2oraA1 ARG 158 HB2 -0.01 0.04 0.12 -0.04 1.90 2.00 2oraA1 ARG 158 HB3 0.00 0.06 -0.05 -0.04 1.80 1.77 2oraA1 ARG 158 HG2 -0.01 -0.04 0.04 -0.04 1.67 1.62 2oraA1 ARG 158 HG3 -0.00 0.01 0.02 -0.04 1.67 1.66 2oraA1 ARG 158 HD2 0.01 0.01 -0.00 -0.04 3.22 3.20 2oraA1 ARG 158 HD3 0.01 0.08 0.05 -0.04 3.22 3.32 2oraA1 SER 159 H -0.01 0.08 -0.41 -0.55 8.46 7.57 2oraA1 SER 159 HA 0.04 0.11 0.52 -0.75 4.49 4.40 2oraA1 SER 159 HB2 0.04 -0.00 0.08 -0.04 3.95 4.02 2oraA1 SER 159 HB3 0.01 -0.06 0.05 -0.04 3.93 3.90 2oraA1 LEU 160 H -0.01 0.67 -0.03 -0.55 8.37 8.46 2oraA1 LEU 160 HA 0.13 0.25 0.74 -0.75 4.35 4.72 2oraA1 LEU 160 HB2 -0.07 0.03 0.09 -0.04 1.64 1.65 2oraA1 LEU 160 HB3 0.29 -0.05 0.21 -0.04 1.64 2.04 2oraA1 LEU 160 HG -0.01 -0.08 -0.04 -0.04 1.64 1.46 2oraA1 LEU 160 HD13 -0.17 -0.01 -0.10 -0.04 0.93 0.61 2oraA1 LEU 160 HD23 0.10 0.05 -0.06 -0.04 0.89 0.94 2oraA1 LEU 161 H 0.07 0.41 -0.41 -0.55 8.37 7.89 2oraA1 LEU 161 HA 0.23 0.16 0.86 -0.75 4.35 4.84 2oraA1 LEU 161 HB2 0.14 0.03 -0.09 -0.04 1.64 1.68 2oraA1 LEU 161 HB3 0.03 0.01 0.01 -0.04 1.64 1.65 2oraA1 LEU 161 HG 0.08 -0.06 -0.34 -0.04 1.64 1.28 2oraA1 LEU 161 HD13 0.22 0.00 0.14 -0.04 0.93 1.25 2oraA1 LEU 161 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.78 2oraA1 LYS 162 H 0.11 0.52 0.26 -0.55 8.42 8.76 2oraA1 LYS 162 HA -0.03 0.22 0.95 -0.75 4.32 4.71 2oraA1 LYS 162 HB2 -0.02 -0.07 -0.20 -0.04 1.87 1.54 2oraA1 LYS 162 HB3 -0.16 -0.02 -0.10 -0.04 1.79 1.46 2oraA1 LYS 162 HG2 -0.08 -0.02 -0.58 -0.04 1.46 0.74 2oraA1 LYS 162 HG3 -0.29 0.01 -0.23 -0.04 1.46 0.91 2oraA1 LYS 162 HD2 -0.28 -0.12 -0.04 -0.04 1.69 1.21 2oraA1 LYS 162 HD3 -0.10 0.26 0.15 -0.04 1.68 1.95 2oraA1 LYS 162 HE2 -0.12 0.12 -0.10 -0.04 2.99 2.85 2oraA1 LYS 162 HE3 -0.82 -0.04 -0.10 -0.04 2.99 1.99 2oraA1 THR 163 H -0.00 0.15 0.13 -0.55 8.28 8.01 2oraA1 THR 163 HA 0.21 0.16 0.73 -0.75 4.39 4.73 2oraA1 THR 163 HB 0.12 -0.06 0.14 -0.04 4.32 4.49 2oraA1 THR 163 HG23 0.07 0.06 -0.03 -0.04 1.22 1.28 2oraA1 TYR 164 H 0.30 0.21 0.15 -0.55 8.29 8.40 2oraA1 TYR 164 HA 0.09 0.11 0.35 -0.75 4.56 4.35 2oraA1 TYR 164 HB2 0.14 0.04 0.08 -0.04 3.06 3.28 2oraA1 TYR 164 HB3 0.06 -0.03 0.15 -0.04 2.98 3.11 2oraA1 TYR 164 HD2 0.09 -0.05 -0.06 -0.04 7.15 7.09 2oraA1 TYR 164 HE2 -0.75 0.04 -0.08 -0.04 6.85 6.02 2oraA1 GLU 165 H 0.07 0.09 -0.09 -0.55 8.60 8.12 2oraA1 GLU 165 HA -0.31 0.12 0.37 -0.75 4.29 3.72 2oraA1 GLU 165 HB2 -0.03 0.07 -0.08 -0.04 2.09 2.01 2oraA1 GLU 165 HB3 -0.01 0.09 0.07 -0.04 1.99 2.10 2oraA1 GLU 165 HG2 0.04 -0.20 0.01 -0.04 2.34 2.15 2oraA1 GLU 165 HG3 0.04 0.10 0.01 -0.04 2.34 2.45 2oraA1 GLN 166 H -0.08 0.02 -0.36 -0.55 8.47 7.50 2oraA1 GLN 166 HA -0.08 0.11 0.52 -0.75 4.36 4.16 2oraA1 GLN 166 HB2 -0.14 -0.04 0.09 -0.04 2.15 2.02 2oraA1 GLN 166 HB3 -0.14 0.08 0.07 -0.04 2.02 2.00 2oraA1 GLN 166 HG2 -0.03 0.07 -0.00 -0.04 2.40 2.40 2oraA1 GLN 166 HG3 -0.03 -0.14 0.02 -0.04 2.39 2.19 2oraA1 GLN 166 HE21 -0.03 0.19 0.06 -0.04 6.97 7.15 2oraA1 GLN 166 HE22 -0.02 0.00 0.02 -0.04 7.69 7.65 2oraA1 VAL 167 H -0.22 0.50 -0.14 -0.55 8.24 7.83 2oraA1 VAL 167 HA -0.23 0.08 0.43 -0.75 4.13 3.65 2oraA1 VAL 167 HB -0.30 0.07 0.06 -0.04 2.12 1.91 2oraA1 VAL 167 HG13 -0.56 0.00 -0.15 -0.04 0.97 0.22 2oraA1 VAL 167 HG23 -0.68 0.01 -0.13 -0.04 0.95 0.11 2oraA1 LEU 168 H -0.14 0.50 -0.12 -0.55 8.37 8.07 2oraA1 LEU 168 HA 0.27 0.08 0.41 -0.75 4.35 4.35 2oraA1 LEU 168 HB2 -0.45 0.00 0.07 -0.04 1.64 1.22 2oraA1 LEU 168 HB3 -0.22 0.08 0.15 -0.04 1.64 1.62 2oraA1 LEU 168 HG -0.03 -0.00 -0.21 -0.04 1.64 1.35 2oraA1 LEU 168 HD13 -0.01 0.00 0.03 -0.04 0.93 0.91 2oraA1 LEU 168 HD23 -0.15 -0.01 -0.03 -0.04 0.89 0.66 2oraA1 GLU 169 H -0.07 0.46 -0.13 -0.55 8.60 8.32 2oraA1 GLU 169 HA -0.00 0.07 0.38 -0.75 4.29 3.98 2oraA1 GLU 169 HB2 -0.01 0.08 0.07 -0.04 2.09 2.19 2oraA1 GLU 169 HB3 0.01 -0.05 0.01 -0.04 1.99 1.92 2oraA1 GLU 169 HG2 -0.02 -0.03 0.06 -0.04 2.34 2.31 2oraA1 GLU 169 HG3 -0.04 0.27 0.14 -0.04 2.34 2.67 2oraA1 ASN 170 H -0.04 0.45 -0.27 -0.55 8.53 8.13 2oraA1 ASN 170 HA 0.07 -0.14 0.40 -0.75 4.76 4.34 2oraA1 ASN 170 HB2 -0.02 0.00 0.10 -0.04 2.88 2.92 2oraA1 ASN 170 HB3 -0.07 0.15 0.08 -0.04 2.79 2.91 2oraA1 ASN 170 HD21 0.10 0.43 -0.06 -0.04 7.03 7.46 2oraA1 ASN 170 HD22 -0.01 0.01 -0.17 -0.04 7.74 7.53 2oraA1 LEU 171 H 0.02 0.32 -0.76 -0.55 8.37 7.41 2oraA1 LEU 171 HA 0.03 0.06 0.34 -0.75 4.35 4.03 2oraA1 LEU 171 HB2 0.08 0.42 0.20 -0.04 1.64 2.30 2oraA1 LEU 171 HB3 0.07 -0.06 -0.04 -0.04 1.64 1.57 2oraA1 LEU 171 HG 0.09 0.02 0.06 -0.04 1.64 1.77 2oraA1 LEU 171 HD13 0.30 -0.03 0.07 -0.04 0.93 1.23 2oraA1 LEU 171 HD23 0.08 -0.00 0.06 -0.04 0.89 0.98 2oraA1 GLU 172 H 0.03 0.51 -0.22 -0.55 8.60 8.37 2oraA1 GLU 172 HA 0.03 0.13 0.74 -0.75 4.29 4.43 2oraA1 GLU 172 HB2 0.02 0.03 0.18 -0.04 2.09 2.28 2oraA1 GLU 172 HB3 0.02 -0.05 -0.00 -0.04 1.99 1.91 2oraA1 GLU 172 HG2 0.02 0.03 0.02 -0.04 2.34 2.37 2oraA1 GLU 172 HG3 0.01 -0.07 0.02 -0.04 2.34 2.26 2oraA1 SER 173 H 0.04 0.43 0.14 -0.55 8.46 8.53 2oraA1 SER 173 HA 0.03 0.09 0.47 -0.75 4.49 4.31 2oraA1 SER 173 HB2 0.04 0.00 0.00 -0.04 3.95 3.96 2oraA1 SER 173 HB3 0.04 -0.02 0.05 -0.04 3.93 3.96 2oraA1 LYS 174 H 0.06 0.54 0.02 -0.55 8.42 8.48 2oraA1 LYS 174 HA 0.06 0.14 0.32 -0.75 4.32 4.08 2oraA1 LYS 174 HB2 0.02 0.15 0.07 -0.04 1.87 2.07 2oraA1 LYS 174 HB3 0.03 -0.06 0.16 -0.04 1.79 1.88 2oraA1 LYS 174 HG2 0.04 0.06 -0.07 -0.04 1.46 1.45 2oraA1 LYS 174 HG3 0.03 0.08 -0.54 -0.04 1.46 0.99 2oraA1 LYS 174 HD2 0.02 -0.04 -0.06 -0.04 1.69 1.58 2oraA1 LYS 174 HD3 0.03 -0.06 -0.01 -0.04 1.68 1.60 2oraA1 LYS 174 HE2 0.03 0.07 0.00 -0.04 2.99 3.06 2oraA1 LYS 174 HE3 0.03 0.03 0.00 -0.04 2.99 3.01 2oraA1 ARG 175 H 0.11 -0.06 -0.20 -0.55 8.46 7.76 2oraA1 ARG 175 HA -0.05 0.19 0.45 -0.75 4.34 4.18 2oraA1 ARG 175 HB2 -0.25 -0.02 -0.18 -0.04 1.90 1.41 2oraA1 ARG 175 HB3 -0.16 0.01 0.05 -0.04 1.80 1.66 2oraA1 ARG 175 HG2 0.05 0.04 -0.11 -0.04 1.67 1.60 2oraA1 ARG 175 HG3 0.19 -0.07 -0.02 -0.04 1.67 1.74 2oraA1 ARG 175 HD2 -0.01 0.04 -0.02 -0.04 3.22 3.19 2oraA1 ARG 175 HD3 0.06 -0.03 -0.03 -0.04 3.22 3.18 2oraA1 PHE 176 H 0.29 0.03 -0.14 -0.55 8.34 7.97 2oraA1 PHE 176 HA -0.01 0.28 0.82 -0.75 4.62 4.95 2oraA1 PHE 176 HB2 -0.02 -0.07 -0.15 -0.04 3.15 2.87 2oraA1 PHE 176 HB3 -0.01 0.05 -0.33 -0.04 3.06 2.73 2oraA1 PHE 176 HD2 -0.01 -0.07 -0.18 -0.04 7.28 6.97 2oraA1 PHE 176 HE2 -0.00 0.02 -0.06 -0.04 7.38 7.30 2oraA1 PHE 176 HZ -0.00 0.00 -0.05 -0.04 7.32 7.23 2oraA1 GLN 177 H 0.11 0.57 0.08 -0.55 8.47 8.69 2oraA1 GLN 177 HA 0.06 0.16 0.58 -0.75 4.36 4.41 2oraA1 GLN 177 HB2 0.05 0.04 0.20 -0.04 2.15 2.39 2oraA1 GLN 177 HB3 0.05 -0.02 -0.02 -0.04 2.02 1.99 2oraA1 GLN 177 HG2 0.03 0.03 0.02 -0.04 2.40 2.44 2oraA1 GLN 177 HG3 0.02 0.03 -0.07 -0.04 2.39 2.33 2oraA1 GLN 177 HE21 -0.03 0.25 -0.02 -0.04 6.97 7.12 2oraA1 GLN 177 HE22 -0.00 0.51 -0.06 -0.04 7.69 8.09 2oraA1 LEU 178 H 0.05 0.31 0.15 -0.55 8.37 8.33 2oraA1 LEU 178 HA 0.03 0.24 0.90 -0.75 4.35 4.77 2oraA1 LEU 178 HB2 -0.00 0.05 -0.12 -0.04 1.64 1.52 2oraA1 LEU 178 HB3 0.03 0.07 0.02 -0.04 1.64 1.72 2oraA1 LEU 178 HG 0.01 -0.08 -0.25 -0.04 1.64 1.28 2oraA1 LEU 178 HD13 -0.04 -0.00 -0.19 -0.04 0.93 0.65 2oraA1 LEU 178 HD23 -0.12 0.01 -0.15 -0.04 0.89 0.58 2oraA1 VAL 179 H 0.05 0.68 0.37 -0.55 8.24 8.79 2oraA1 VAL 179 HA 0.04 0.29 1.20 -0.75 4.13 4.90 2oraA1 VAL 179 HB 0.09 -0.04 0.07 -0.04 2.12 2.20 2oraA1 VAL 179 HG13 0.12 -0.02 -0.25 -0.04 0.97 0.78 2oraA1 VAL 179 HG23 0.09 0.01 -0.29 -0.04 0.95 0.72 2oraA1 ASP 180 H -0.01 1.14 0.46 -0.55 8.40 9.44 2oraA1 ASP 180 HA 0.03 0.26 0.90 -0.75 4.63 5.07 2oraA1 ASP 180 HB2 0.14 0.05 0.02 -0.04 2.71 2.88 2oraA1 ASP 180 HB3 0.02 -0.01 0.08 -0.04 2.70 2.76 2oraA1 SER 181 H 0.02 0.41 0.22 -0.55 8.46 8.56 2oraA1 SER 181 HA 0.03 0.36 0.52 -0.75 4.49 4.65 2oraA1 SER 181 HB2 0.16 -0.04 0.14 -0.04 3.95 4.17 2oraA1 SER 181 HB3 0.10 0.07 0.01 -0.04 3.93 4.07 2oraA1 ARG 182 H 0.01 0.12 -0.25 -0.55 8.46 7.78 2oraA1 ARG 182 HA 0.09 0.05 0.64 -0.75 4.34 4.36 2oraA1 ARG 182 HB2 -0.01 0.06 -0.02 -0.04 1.90 1.89 2oraA1 ARG 182 HB3 0.00 -0.01 0.06 -0.04 1.80 1.81 2oraA1 ARG 182 HG2 0.02 -0.04 0.11 -0.04 1.67 1.71 2oraA1 ARG 182 HG3 -0.00 -0.07 0.14 -0.04 1.67 1.70 2oraA1 ARG 182 HD2 -0.10 0.02 -0.01 -0.04 3.22 3.08 2oraA1 ARG 182 HD3 -0.02 0.02 0.07 -0.04 3.22 3.25 2oraA1 ALA 183 H 0.06 0.10 0.17 -0.55 8.40 8.19 2oraA1 ALA 183 HA -0.05 0.09 0.47 -0.75 4.34 4.10 2oraA1 ALA 183 HB3 0.01 0.01 0.14 -0.04 1.41 1.54 2oraA1 GLN 184 H -0.06 0.19 0.18 -0.55 8.47 8.23 2oraA1 GLN 184 HA -0.02 0.15 0.34 -0.75 4.36 4.07 2oraA1 GLN 184 HB2 -0.06 0.00 0.19 -0.04 2.15 2.23 2oraA1 GLN 184 HB3 -0.02 0.02 -0.01 -0.04 2.02 1.98 2oraA1 GLN 184 HG2 -0.03 0.00 0.05 -0.04 2.40 2.38 2oraA1 GLN 184 HG3 -0.12 0.07 0.05 -0.04 2.39 2.35 2oraA1 GLN 184 HE21 -0.03 0.02 0.00 -0.04 6.97 6.92 2oraA1 GLN 184 HE22 -0.07 0.06 0.01 -0.04 7.69 7.65 2oraA1 GLY 185 H -0.00 0.08 -0.23 -0.55 8.43 7.73 2oraA1 GLY 185 HA2 0.02 0.09 0.32 -0.51 4.01 3.94 2oraA1 GLY 185 HA3 0.01 0.09 0.25 -0.51 4.01 3.84 2oraA1 ARG 186 H -0.00 0.12 -0.26 -0.55 8.46 7.77 2oraA1 ARG 186 HA -0.06 0.27 0.42 -0.75 4.34 4.21 2oraA1 ARG 186 HB2 -0.04 -0.04 0.03 -0.04 1.90 1.81 2oraA1 ARG 186 HB3 -0.12 0.05 -0.01 -0.04 1.80 1.68 2oraA1 ARG 186 HG2 -0.01 0.22 -0.32 -0.04 1.67 1.52 2oraA1 ARG 186 HG3 0.00 -0.18 -0.10 -0.04 1.67 1.35 2oraA1 ARG 186 HD2 0.05 0.06 0.00 -0.04 3.22 3.29 2oraA1 ARG 186 HD3 0.04 -0.18 0.05 -0.04 3.22 3.09 2oraA1 TYR 187 H 0.06 0.36 -0.30 -0.55 8.29 7.86 2oraA1 TYR 187 HA -0.22 0.12 0.34 -0.75 4.56 4.04 2oraA1 TYR 187 HB2 -0.16 -0.11 -0.10 -0.04 3.06 2.66 2oraA1 TYR 187 HB3 -0.13 0.00 0.04 -0.04 2.98 2.85 2oraA1 TYR 187 HD2 -0.19 -0.04 -0.17 -0.04 7.15 6.71 2oraA1 TYR 187 HE2 -0.31 -0.01 -0.24 -0.04 6.85 6.26 2oraA1 LEU 188 H 0.10 0.78 -0.03 -0.55 8.37 8.66 2oraA1 LEU 188 HA 0.02 0.09 0.43 -0.75 4.35 4.14 2oraA1 LEU 188 HB2 0.06 0.05 0.15 -0.04 1.64 1.85 2oraA1 LEU 188 HB3 0.04 -0.06 -0.06 -0.04 1.64 1.52 2oraA1 LEU 188 HG 0.09 -0.05 -0.03 -0.04 1.64 1.60 2oraA1 LEU 188 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.92 2oraA1 LEU 188 HD23 0.18 0.00 -0.04 -0.04 0.89 1.00 2oraA1 GLY 189 H -0.03 0.34 -0.27 -0.55 8.43 7.93 2oraA1 GLY 189 HA2 -0.04 0.02 0.09 -0.51 4.01 3.58 2oraA1 GLY 189 HA3 0.02 -0.00 0.66 -0.51 4.01 4.17 2oraA1 THR 190 H 0.01 0.12 -0.01 -0.55 8.28 7.85 2oraA1 THR 190 HA 0.02 0.15 0.48 -0.75 4.39 4.29 2oraA1 THR 190 HB 0.02 -0.09 0.15 -0.04 4.32 4.36 2oraA1 THR 190 HG23 0.02 -0.01 -0.18 -0.04 1.22 1.00 2oraA1 GLN 191 H 0.00 0.29 -0.24 -0.55 8.47 7.97 2oraA1 GLN 191 HA 0.02 0.23 0.82 -0.75 4.36 4.67 2oraA1 GLN 191 HB2 0.01 -0.21 -0.29 -0.04 2.15 1.61 2oraA1 GLN 191 HB3 0.02 0.13 -0.06 -0.04 2.02 2.07 2oraA1 GLN 191 HG2 0.01 -0.11 -0.12 -0.04 2.40 2.14 2oraA1 GLN 191 HG3 0.02 -0.07 -0.04 -0.04 2.39 2.25 2oraA1 GLN 191 HE21 0.02 0.01 0.02 -0.04 6.97 6.98 2oraA1 GLN 191 HE22 0.02 0.01 0.03 -0.04 7.69 7.71 2oraA1 PRO 192 HA 0.01 0.15 0.56 -0.51 4.44 4.65 2oraA1 PRO 192 HB2 0.03 0.15 -0.22 -0.04 2.28 2.21 2oraA1 PRO 192 HB3 0.03 0.05 0.03 -0.04 2.02 2.08 2oraA1 PRO 192 HG2 0.03 -0.03 -0.03 -0.04 2.03 1.97 2oraA1 PRO 192 HG3 0.03 0.05 0.02 -0.04 2.03 2.09 2oraA1 PRO 192 HD2 0.02 0.02 0.16 -0.04 3.68 3.84 2oraA1 PRO 192 HD3 0.02 0.23 0.17 -0.04 3.65 4.03 2oraA1 GLU 193 H 0.02 0.25 0.09 -0.55 8.60 8.41 2oraA1 GLU 193 HA 0.05 0.04 0.62 -0.75 4.29 4.25 2oraA1 GLU 193 HB2 0.05 0.16 -0.09 -0.04 2.09 2.17 2oraA1 GLU 193 HB3 0.13 0.01 -0.07 -0.04 1.99 2.02 2oraA1 GLU 193 HG2 -0.03 -0.09 -0.12 -0.04 2.34 2.06 2oraA1 GLU 193 HG3 0.18 0.21 -0.14 -0.04 2.34 2.55 2oraA1 PRO 194 HA 0.07 0.13 0.58 -0.51 4.44 4.72 2oraA1 PRO 194 HB2 0.11 0.01 -0.13 -0.04 2.28 2.23 2oraA1 PRO 194 HB3 0.08 0.02 0.07 -0.04 2.02 2.15 2oraA1 PRO 194 HG2 0.13 -0.01 0.04 -0.04 2.03 2.15 2oraA1 PRO 194 HG3 0.11 -0.01 0.07 -0.04 2.03 2.15 2oraA1 PRO 194 HD2 0.10 0.04 0.24 -0.04 3.68 4.01 2oraA1 PRO 194 HD3 0.07 0.34 0.29 -0.04 3.65 4.31 2oraA1 ASP 195 H 0.08 0.12 0.14 -0.55 8.40 8.19 2oraA1 ASP 195 HA 0.09 0.00 0.34 -0.75 4.63 4.30 2oraA1 ASP 195 HB2 0.14 0.21 -0.15 -0.04 2.71 2.86 2oraA1 ASP 195 HB3 0.12 -0.00 0.24 -0.04 2.70 3.02 2oraA1 ALA 196 H 0.09 0.22 -0.21 -0.55 8.40 7.96 2oraA1 ALA 196 HA 0.16 0.07 0.57 -0.75 4.34 4.39 2oraA1 ALA 196 HB3 0.22 0.06 -0.16 -0.04 1.41 1.49 2oraA1 VAL 197 H 0.12 0.20 0.09 -0.55 8.24 8.10 2oraA1 VAL 197 HA 0.06 0.05 0.62 -0.75 4.13 4.11 2oraA1 VAL 197 HB 0.09 0.03 0.16 -0.04 2.12 2.36 2oraA1 VAL 197 HG13 0.06 0.01 -0.16 -0.04 0.97 0.84 2oraA1 VAL 197 HG23 0.06 -0.00 -0.01 -0.04 0.95 0.96 2oraA1 GLY 198 H 0.04 0.15 0.15 -0.55 8.43 8.23 2oraA1 GLY 198 HA2 0.05 0.01 0.28 -0.51 4.01 3.83 2oraA1 GLY 198 HA3 0.09 0.08 0.39 -0.51 4.01 4.06 2oraA1 LEU 199 H -0.04 0.14 -0.50 -0.55 8.37 7.42 2oraA1 LEU 199 HA -0.89 0.17 0.80 -0.75 4.35 3.68 2oraA1 LEU 199 HB2 -0.16 0.04 -0.19 -0.04 1.64 1.29 2oraA1 LEU 199 HB3 -0.03 -0.05 -0.14 -0.04 1.64 1.38 2oraA1 LEU 199 HG -0.12 0.12 -0.27 -0.04 1.64 1.32 2oraA1 LEU 199 HD13 -0.94 -0.00 -0.03 -0.04 0.93 -0.09 2oraA1 LEU 199 HD23 0.22 -0.03 -0.13 -0.04 0.89 0.91 2oraA1 ASP 200 H -1.28 0.19 0.09 -0.55 8.40 6.85 2oraA1 ASP 200 HA -0.06 0.03 0.57 -0.75 4.63 4.42 2oraA1 ASP 200 HB2 -0.10 -0.01 0.06 -0.04 2.71 2.61 2oraA1 ASP 200 HB3 0.11 0.27 -0.07 -0.04 2.70 2.97 2oraA1 SER 201 H 0.03 0.11 0.14 -0.55 8.46 8.19 2oraA1 SER 201 HA -0.12 0.10 0.73 -0.75 4.49 4.44 2oraA1 SER 201 HB2 -0.17 0.08 0.27 -0.04 3.95 4.09 2oraA1 SER 201 HB3 -0.06 -0.18 0.08 -0.04 3.93 3.74 2oraA1 GLY 202 H -0.58 0.41 0.28 -0.55 8.43 8.00 2oraA1 GLY 202 HA2 -0.17 0.04 0.18 -0.51 4.01 3.55 2oraA1 GLY 202 HA3 -0.07 0.18 0.77 -0.51 4.01 4.39 2oraA1 HIS 203 H -0.37 0.71 0.38 -0.55 8.41 8.58 2oraA1 HIS 203 HA -0.68 0.06 0.83 -0.75 4.63 4.09 2oraA1 HIS 203 HB2 -0.22 -0.11 0.06 -0.04 3.26 2.95 2oraA1 HIS 203 HB3 -0.69 0.00 -0.12 -0.04 3.20 2.35 2oraA1 HIS 203 HD2 -0.06 0.18 -0.14 -0.04 6.97 6.90 2oraA1 HIS 203 HE1 -0.27 -0.06 -0.09 -0.04 7.75 7.28 2oraA1 ILE 204 H 0.16 0.01 0.10 -0.55 8.25 7.97 2oraA1 ILE 204 HA 0.32 0.18 0.54 -0.75 4.18 4.47 2oraA1 ILE 204 HB -0.07 -0.07 0.04 -0.04 1.89 1.74 2oraA1 ILE 204 HG12 -0.75 0.08 -0.07 -0.04 1.49 0.71 2oraA1 ILE 204 HG13 0.08 -0.10 0.02 -0.04 1.21 1.16 2oraA1 ILE 204 HG23 -0.39 0.08 -0.02 -0.04 0.93 0.55 2oraA1 ILE 204 HD13 -0.74 -0.02 -0.11 -0.04 0.88 -0.02 2oraA1 ARG 205 H 0.20 0.68 0.31 -0.55 8.46 9.10 2oraA1 ARG 205 HA 0.09 0.05 0.34 -0.75 4.34 4.06 2oraA1 ARG 205 HB2 0.09 0.02 0.03 -0.04 1.90 1.99 2oraA1 ARG 205 HB3 0.07 -0.05 0.07 -0.04 1.80 1.84 2oraA1 ARG 205 HG2 0.06 -0.05 -0.24 -0.04 1.67 1.40 2oraA1 ARG 205 HG3 0.12 0.04 -0.31 -0.04 1.67 1.48 2oraA1 ARG 205 HD2 0.02 -0.06 -0.04 -0.04 3.22 3.10 2oraA1 ARG 205 HD3 0.01 0.24 0.02 -0.04 3.22 3.46 2oraA1 GLY 206 H 0.13 0.11 0.18 -0.55 8.43 8.30 2oraA1 GLY 206 HA2 0.09 -0.00 0.35 -0.51 4.01 3.94 2oraA1 GLY 206 HA3 0.07 0.11 0.49 -0.51 4.01 4.17 2oraA1 SER 207 H 0.20 0.30 -0.34 -0.55 8.46 8.07 2oraA1 SER 207 HA 0.09 0.16 0.53 -0.75 4.49 4.52 2oraA1 SER 207 HB2 0.32 0.19 0.01 -0.04 3.95 4.43 2oraA1 SER 207 HB3 0.26 -0.09 -0.12 -0.04 3.93 3.95 2oraA1 VAL 208 H 0.06 0.52 0.45 -0.55 8.24 8.71 2oraA1 VAL 208 HA -0.03 0.13 0.77 -0.75 4.13 4.24 2oraA1 VAL 208 HB 0.01 -0.08 0.07 -0.04 2.12 2.08 2oraA1 VAL 208 HG13 -0.04 0.04 -0.02 -0.04 0.97 0.90 2oraA1 VAL 208 HG23 0.04 0.04 -0.07 -0.04 0.95 0.92 2oraA1 ASN 209 H -0.39 0.21 0.15 -0.55 8.53 7.95 2oraA1 ASN 209 HA -0.36 0.24 1.08 -0.75 4.76 4.97 2oraA1 ASN 209 HB2 -2.28 -0.00 -0.02 -0.04 2.88 0.54 2oraA1 ASN 209 HB3 -0.69 0.01 0.16 -0.04 2.79 2.23 2oraA1 ASN 209 HD21 -0.19 0.26 -0.21 -0.04 7.03 6.85 2oraA1 ASN 209 HD22 -0.32 0.25 0.00 -0.04 7.74 7.63 2oraA1 MET 210 H -0.12 0.74 0.10 -0.55 8.47 8.64 2oraA1 MET 210 HA -0.20 0.19 0.76 -0.75 4.52 4.51 2oraA1 MET 210 HB2 0.08 -0.07 -0.08 -0.04 2.15 2.04 2oraA1 MET 210 HB3 -0.09 -0.02 -0.06 -0.04 2.03 1.82 2oraA1 MET 210 HG2 -0.12 0.08 -0.05 -0.04 2.63 2.49 2oraA1 MET 210 HG3 -0.02 -0.01 -0.47 -0.04 2.56 2.02 2oraA1 MET 210 HE3 -0.47 0.01 -0.25 -0.04 2.10 1.35 2oraA1 PRO 211 HA -0.07 0.14 0.16 -0.51 4.44 4.17 2oraA1 PRO 211 HB2 -0.24 -0.07 0.02 -0.04 2.28 1.95 2oraA1 PRO 211 HB3 -0.15 -0.09 -0.01 -0.04 2.02 1.72 2oraA1 PRO 211 HG2 -0.18 0.03 0.05 -0.04 2.03 1.89 2oraA1 PRO 211 HG3 -0.16 0.01 0.04 -0.04 2.03 1.87 2oraA1 PRO 211 HD2 -0.24 0.14 0.07 -0.04 3.68 3.61 2oraA1 PRO 211 HD3 -0.23 0.20 -0.32 -0.04 3.65 3.26 2oraA1 PHE 212 H 0.19 0.52 0.29 -0.55 8.34 8.79 2oraA1 PHE 212 HA 0.05 0.18 0.40 -0.75 4.62 4.49 2oraA1 PHE 212 HB2 -0.29 -0.01 0.13 -0.04 3.15 2.94 2oraA1 PHE 212 HB3 -0.14 0.07 0.22 -0.04 3.06 3.17 2oraA1 PHE 212 HD2 -0.57 0.15 0.04 -0.04 7.28 6.86 2oraA1 PHE 212 HE2 -0.29 0.02 0.05 -0.04 7.38 7.13 2oraA1 PHE 212 HZ -0.21 -0.03 0.03 -0.04 7.32 7.08 2oraA1 MET 213 H -1.08 0.06 -0.19 -0.55 8.47 6.72 2oraA1 MET 213 HA -0.51 0.08 0.38 -0.75 4.52 3.71 2oraA1 MET 213 HB2 -0.35 0.06 -0.04 -0.04 2.15 1.78 2oraA1 MET 213 HB3 -0.37 0.04 0.11 -0.04 2.03 1.77 2oraA1 MET 213 HG2 -0.45 0.02 0.03 -0.04 2.63 2.19 2oraA1 MET 213 HG3 -1.81 -0.05 0.06 -0.04 2.56 0.71 2oraA1 MET 213 HE3 -0.12 -0.01 0.04 -0.04 2.10 1.97 2oraA1 ASN 214 H -0.42 0.42 -0.55 -0.55 8.53 7.44 2oraA1 ASN 214 HA -0.23 0.07 0.41 -0.75 4.76 4.26 2oraA1 ASN 214 HB2 -0.60 0.21 -0.04 -0.04 2.88 2.40 2oraA1 ASN 214 HB3 -0.38 -0.02 0.03 -0.04 2.79 2.39 2oraA1 ASN 214 HD21 -0.21 -0.07 0.00 -0.04 7.03 6.71 2oraA1 ASN 214 HD22 -0.29 0.07 -0.01 -0.04 7.74 7.47 2oraA1 PHE 215 H -0.15 0.51 -0.38 -0.55 8.34 7.76 2oraA1 PHE 215 HA -0.07 0.14 0.68 -0.75 4.62 4.61 2oraA1 PHE 215 HB2 0.07 0.07 0.00 -0.04 3.15 3.24 2oraA1 PHE 215 HB3 0.02 -0.10 0.10 -0.04 3.06 3.03 2oraA1 PHE 215 HD2 -0.04 0.01 0.00 -0.04 7.28 7.21 2oraA1 PHE 215 HE2 -0.32 -0.01 -0.14 -0.04 7.38 6.87 2oraA1 PHE 215 HZ -0.09 0.00 -0.13 -0.04 7.32 7.06 2oraA1 LEU 216 H 0.01 0.42 -0.22 -0.55 8.37 8.04 2oraA1 LEU 216 HA 0.11 0.17 0.97 -0.75 4.35 4.85 2oraA1 LEU 216 HB2 0.01 0.05 0.06 -0.04 1.64 1.72 2oraA1 LEU 216 HB3 0.06 0.07 -0.04 -0.04 1.64 1.68 2oraA1 LEU 216 HG 0.20 -0.08 -0.36 -0.04 1.64 1.35 2oraA1 LEU 216 HD13 0.14 0.00 -0.08 -0.04 0.93 0.94 2oraA1 LEU 216 HD23 0.13 0.01 -0.38 -0.04 0.89 0.61 2oraA1 THR 217 H 0.10 0.68 0.23 -0.55 8.28 8.75 2oraA1 THR 217 HA 0.04 0.18 0.56 -0.75 4.39 4.41 2oraA1 THR 217 HB 0.09 -0.02 0.12 -0.04 4.32 4.47 2oraA1 THR 217 HG23 0.11 0.10 -0.16 -0.04 1.22 1.24 2oraA1 GLU 218 H 0.03 0.16 0.16 -0.55 8.60 8.41 2oraA1 GLU 218 HA 0.01 0.11 0.35 -0.75 4.29 4.01 2oraA1 GLU 218 HB2 0.01 0.02 0.15 -0.04 2.09 2.23 2oraA1 GLU 218 HB3 0.03 -0.04 0.10 -0.04 1.99 2.04 2oraA1 GLU 218 HG2 0.02 0.02 -0.13 -0.04 2.34 2.21 2oraA1 GLU 218 HG3 0.01 0.03 0.10 -0.04 2.34 2.44 2oraA1 ASP 219 H 0.09 -0.04 -0.32 -0.55 8.40 7.59 2oraA1 ASP 219 HA 0.03 0.21 0.58 -0.75 4.63 4.70 2oraA1 ASP 219 HB2 0.34 -0.08 -0.03 -0.04 2.71 2.91 2oraA1 ASP 219 HB3 0.15 0.05 0.09 -0.04 2.70 2.96 2oraA1 GLY 220 H 0.01 0.67 -0.33 -0.55 8.43 8.24 2oraA1 GLY 220 HA2 -0.02 0.31 0.37 -0.51 4.01 4.16 2oraA1 GLY 220 HA3 -0.15 0.15 0.72 -0.51 4.01 4.21 2oraA1 PHE 221 H 0.09 -0.01 -0.01 -0.55 8.34 7.86 2oraA1 PHE 221 HA 0.07 0.07 0.79 -0.75 4.62 4.79 2oraA1 PHE 221 HB2 0.04 -0.05 -0.04 -0.04 3.15 3.06 2oraA1 PHE 221 HB3 0.04 0.07 0.05 -0.04 3.06 3.18 2oraA1 PHE 221 HD2 0.05 -0.09 -0.17 -0.04 7.28 7.03 2oraA1 PHE 221 HE2 0.07 0.03 -0.06 -0.04 7.38 7.38 2oraA1 PHE 221 HZ 0.07 0.02 -0.03 -0.04 7.32 7.34 2oraA1 GLU 222 H 0.22 0.05 0.16 -0.55 8.60 8.48 2oraA1 GLU 222 HA 0.12 0.17 0.54 -0.75 4.29 4.36 2oraA1 GLU 222 HB2 0.06 -0.10 0.13 -0.04 2.09 2.14 2oraA1 GLU 222 HB3 0.07 -0.02 0.08 -0.04 1.99 2.08 2oraA1 GLU 222 HG2 -0.01 -0.04 -0.00 -0.04 2.34 2.24 2oraA1 GLU 222 HG3 0.04 0.26 0.03 -0.04 2.34 2.62 2oraA1 LYS 223 H 0.10 0.52 0.27 -0.55 8.42 8.76 2oraA1 LYS 223 HA 0.07 0.02 0.46 -0.75 4.32 4.11 2oraA1 LYS 223 HB2 0.08 0.06 0.01 -0.04 1.87 1.98 2oraA1 LYS 223 HB3 0.04 -0.11 0.07 -0.04 1.79 1.75 2oraA1 LYS 223 HG2 0.04 -0.10 -0.14 -0.04 1.46 1.22 2oraA1 LYS 223 HG3 0.07 0.07 -0.41 -0.04 1.46 1.14 2oraA1 LYS 223 HD2 0.01 0.12 -0.06 -0.04 1.69 1.72 2oraA1 LYS 223 HD3 0.00 -0.09 -0.07 -0.04 1.68 1.48 2oraA1 LYS 223 HE2 -0.01 -0.16 -0.13 -0.04 2.99 2.65 2oraA1 LYS 223 HE3 -0.02 0.20 -0.29 -0.04 2.99 2.83 2oraA1 SER 224 H 0.03 0.07 0.15 -0.55 8.46 8.17 2oraA1 SER 224 HA 0.03 0.30 0.74 -0.75 4.49 4.80 2oraA1 SER 224 HB2 0.01 0.07 0.11 -0.04 3.95 4.10 2oraA1 SER 224 HB3 0.01 0.06 0.11 -0.04 3.93 4.07 2oraA1 PRO 225 HA 0.06 0.08 0.34 -0.51 4.44 4.41 2oraA1 PRO 225 HB2 0.02 -0.01 0.09 -0.04 2.28 2.35 2oraA1 PRO 225 HB3 0.04 0.22 0.09 -0.04 2.02 2.33 2oraA1 PRO 225 HG2 0.01 0.06 0.13 -0.04 2.03 2.19 2oraA1 PRO 225 HG3 0.02 0.14 0.12 -0.04 2.03 2.27 2oraA1 PRO 225 HD2 0.01 0.07 0.23 -0.04 3.68 3.95 2oraA1 PRO 225 HD3 0.02 0.23 0.27 -0.04 3.65 4.13 2oraA1 GLU 226 H 0.02 0.11 -0.19 -0.55 8.60 8.00 2oraA1 GLU 226 HA 0.03 0.12 0.43 -0.75 4.29 4.11 2oraA1 GLU 226 HB2 0.01 0.00 -0.02 -0.04 2.09 2.05 2oraA1 GLU 226 HB3 0.02 0.05 0.08 -0.04 1.99 2.09 2oraA1 GLU 226 HG2 0.01 0.05 0.03 -0.04 2.34 2.39 2oraA1 GLU 226 HG3 0.02 0.01 0.05 -0.04 2.34 2.37 2oraA1 GLU 227 H 0.03 0.17 -0.24 -0.55 8.60 8.02 2oraA1 GLU 227 HA 0.01 0.07 0.51 -0.75 4.29 4.13 2oraA1 GLU 227 HB2 0.02 0.04 0.02 -0.04 2.09 2.13 2oraA1 GLU 227 HB3 0.00 0.02 0.06 -0.04 1.99 2.03 2oraA1 GLU 227 HG2 0.01 0.02 0.01 -0.04 2.34 2.33 2oraA1 GLU 227 HG3 0.02 -0.07 0.12 -0.04 2.34 2.37 2oraA1 LEU 228 H 0.05 0.46 -0.19 -0.55 8.37 8.15 2oraA1 LEU 228 HA 0.03 0.02 0.33 -0.75 4.35 3.98 2oraA1 LEU 228 HB2 0.12 0.06 0.05 -0.04 1.64 1.82 2oraA1 LEU 228 HB3 0.14 0.02 -0.06 -0.04 1.64 1.71 2oraA1 LEU 228 HG 0.06 0.03 -0.55 -0.04 1.64 1.14 2oraA1 LEU 228 HD13 0.04 0.02 -0.10 -0.04 0.93 0.86 2oraA1 LEU 228 HD23 0.13 -0.02 -0.09 -0.04 0.89 0.88 2oraA1 ARG 229 H 0.10 0.74 -0.04 -0.55 8.46 8.70 2oraA1 ARG 229 HA 0.25 0.00 0.33 -0.75 4.34 4.17 2oraA1 ARG 229 HB2 0.07 0.27 0.24 -0.04 1.90 2.44 2oraA1 ARG 229 HB3 0.07 0.00 0.01 -0.04 1.80 1.84 2oraA1 ARG 229 HG2 0.06 -0.04 -0.00 -0.04 1.67 1.64 2oraA1 ARG 229 HG3 0.10 -0.02 0.07 -0.04 1.67 1.77 2oraA1 ARG 229 HD2 0.07 0.02 0.05 -0.04 3.22 3.32 2oraA1 ARG 229 HD3 0.04 -0.07 -0.03 -0.04 3.22 3.12 2oraA1 ALA 230 H 0.04 0.51 -0.19 -0.55 8.40 8.22 2oraA1 ALA 230 HA 0.04 -0.01 0.43 -0.75 4.34 4.04 2oraA1 ALA 230 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 2oraA1 MET 231 H -0.02 0.52 -0.30 -0.55 8.47 8.12 2oraA1 MET 231 HA -0.08 -0.03 0.40 -0.75 4.52 4.06 2oraA1 MET 231 HB2 -0.15 0.15 0.24 -0.04 2.15 2.35 2oraA1 MET 231 HB3 -0.31 -0.05 -0.07 -0.04 2.03 1.56 2oraA1 MET 231 HG2 -0.21 -0.06 -0.01 -0.04 2.63 2.31 2oraA1 MET 231 HG3 -0.11 -0.03 0.02 -0.04 2.56 2.40 2oraA1 MET 231 HE3 -0.65 -0.06 -0.34 -0.04 2.10 1.01 2oraA1 PHE 232 H -0.03 0.57 0.02 -0.55 8.34 8.35 2oraA1 PHE 232 HA 0.05 -0.02 0.34 -0.75 4.62 4.23 2oraA1 PHE 232 HB2 0.04 0.09 0.13 -0.04 3.15 3.37 2oraA1 PHE 232 HB3 0.04 0.09 -0.02 -0.04 3.06 3.13 2oraA1 PHE 232 HD2 0.07 0.00 -0.13 -0.04 7.28 7.18 2oraA1 PHE 232 HE2 0.08 -0.02 -0.22 -0.04 7.38 7.19 2oraA1 PHE 232 HZ -0.04 0.02 -0.07 -0.04 7.32 7.18 2oraA1 GLU 233 H 0.15 0.49 -0.36 -0.55 8.60 8.33 2oraA1 GLU 233 HA 0.08 0.03 0.52 -0.75 4.29 4.16 2oraA1 GLU 233 HB2 0.07 -0.06 0.08 -0.04 2.09 2.14 2oraA1 GLU 233 HB3 0.06 0.17 0.20 -0.04 1.99 2.38 2oraA1 GLU 233 HG2 0.02 0.01 -0.07 -0.04 2.34 2.26 2oraA1 GLU 233 HG3 0.03 -0.03 -0.22 -0.04 2.34 2.08 2oraA1 ALA 234 H 0.02 0.66 0.07 -0.55 8.40 8.60 2oraA1 ALA 234 HA 0.00 -0.00 0.45 -0.75 4.34 4.03 2oraA1 ALA 234 HB3 -0.03 -0.00 0.10 -0.04 1.41 1.44 2oraA1 LYS 235 H 0.02 0.34 -0.59 -0.55 8.42 7.64 2oraA1 LYS 235 HA -0.02 0.03 0.53 -0.75 4.32 4.11 2oraA1 LYS 235 HB2 0.03 0.20 0.11 -0.04 1.87 2.17 2oraA1 LYS 235 HB3 0.07 -0.06 -0.08 -0.04 1.79 1.68 2oraA1 LYS 235 HG2 -0.06 -0.08 -0.06 -0.04 1.46 1.22 2oraA1 LYS 235 HG3 -0.04 -0.05 -0.01 -0.04 1.46 1.32 2oraA1 LYS 235 HD2 -0.05 0.06 -0.07 -0.04 1.69 1.58 2oraA1 LYS 235 HD3 -0.10 -0.04 -0.05 -0.04 1.68 1.44 2oraA1 LYS 235 HE2 -0.12 0.05 0.10 -0.04 2.99 2.98 2oraA1 LYS 235 HE3 -0.09 -0.04 0.03 -0.04 2.99 2.86 2oraA1 LYS 236 H 0.04 0.41 -0.28 -0.55 8.42 8.04 2oraA1 LYS 236 HA 0.04 0.00 0.33 -0.75 4.32 3.93 2oraA1 LYS 236 HB2 0.02 0.04 -0.24 -0.04 1.87 1.65 2oraA1 LYS 236 HB3 0.02 -0.07 0.22 -0.04 1.79 1.92 2oraA1 LYS 236 HG2 0.01 0.00 -0.05 -0.04 1.46 1.39 2oraA1 LYS 236 HG3 0.02 -0.09 0.02 -0.04 1.46 1.36 2oraA1 LYS 236 HD2 0.02 -0.11 -0.03 -0.04 1.69 1.54 2oraA1 LYS 236 HD3 0.03 0.00 0.23 -0.04 1.68 1.91 2oraA1 LYS 236 HE2 0.02 -0.13 0.02 -0.04 2.99 2.86 2oraA1 LYS 236 HE3 0.02 0.35 0.11 -0.04 2.99 3.43 2oraA1 VAL 237 H 0.11 0.64 -0.07 -0.55 8.24 8.37 2oraA1 VAL 237 HA 0.05 0.13 0.70 -0.75 4.13 4.25 2oraA1 VAL 237 HB 0.27 -0.01 0.06 -0.04 2.12 2.39 2oraA1 VAL 237 HG13 0.01 -0.02 -0.26 -0.04 0.97 0.66 2oraA1 VAL 237 HG23 0.13 0.02 -0.22 -0.04 0.95 0.83 2oraA1 ASP 238 H 0.00 0.22 0.05 -0.55 8.40 8.13 2oraA1 ASP 238 HA -0.01 0.12 0.79 -0.75 4.63 4.78 2oraA1 ASP 238 HB2 -0.00 0.07 -0.02 -0.04 2.71 2.72 2oraA1 ASP 238 HB3 -0.02 0.06 0.15 -0.04 2.70 2.85 2oraA1 LEU 239 H -0.06 0.20 0.09 -0.55 8.37 8.06 2oraA1 LEU 239 HA -0.15 0.16 0.34 -0.75 4.35 3.95 2oraA1 LEU 239 HB2 -0.07 -0.01 0.02 -0.04 1.64 1.54 2oraA1 LEU 239 HB3 -0.13 0.04 0.07 -0.04 1.64 1.58 2oraA1 LEU 239 HG -0.19 0.01 -0.02 -0.04 1.64 1.40 2oraA1 LEU 239 HD13 -0.02 0.01 -0.00 -0.04 0.93 0.87 2oraA1 LEU 239 HD23 -0.78 0.01 -0.09 -0.04 0.89 -0.01 2oraA1 THR 240 H -0.04 -0.03 -0.56 -0.55 8.28 7.10 2oraA1 THR 240 HA -0.04 0.18 0.67 -0.75 4.39 4.44 2oraA1 THR 240 HB -0.03 0.01 0.09 -0.04 4.32 4.34 2oraA1 THR 240 HG23 -0.03 -0.02 -0.08 -0.04 1.22 1.06 2oraA1 LYS 241 H -0.05 0.40 -0.27 -0.55 8.42 7.94 2oraA1 LYS 241 HA -0.08 0.15 0.84 -0.75 4.32 4.49 2oraA1 LYS 241 HB2 -0.04 -0.02 0.10 -0.04 1.87 1.87 2oraA1 LYS 241 HB3 -0.06 0.11 0.09 -0.04 1.79 1.89 2oraA1 LYS 241 HG2 -0.06 0.04 0.01 -0.04 1.46 1.42 2oraA1 LYS 241 HG3 -0.05 0.02 -0.41 -0.04 1.46 0.98 2oraA1 LYS 241 HD2 -0.03 -0.13 -0.10 -0.04 1.69 1.39 2oraA1 LYS 241 HD3 -0.03 0.03 -0.01 -0.04 1.68 1.63 2oraA1 LYS 241 HE2 -0.02 -0.06 -0.04 -0.04 2.99 2.83 2oraA1 LYS 241 HE3 -0.02 0.03 -0.02 -0.04 2.99 2.94 2oraA1 PRO 242 HA -0.03 0.06 0.40 -0.51 4.44 4.36 2oraA1 PRO 242 HB2 -0.80 -0.05 0.01 -0.04 2.28 1.40 2oraA1 PRO 242 HB3 -0.41 0.01 0.09 -0.04 2.02 1.67 2oraA1 PRO 242 HG2 -0.55 0.12 0.09 -0.04 2.03 1.65 2oraA1 PRO 242 HG3 -0.30 -0.00 0.08 -0.04 2.03 1.77 2oraA1 PRO 242 HD2 -0.18 0.19 0.27 -0.04 3.68 3.92 2oraA1 PRO 242 HD3 -0.14 0.11 0.24 -0.04 3.65 3.82 2oraA1 LEU 243 H 0.17 0.26 0.21 -0.55 8.37 8.47 2oraA1 LEU 243 HA 0.13 0.15 0.83 -0.75 4.35 4.70 2oraA1 LEU 243 HB2 -0.00 0.23 -0.34 -0.04 1.64 1.49 2oraA1 LEU 243 HB3 0.03 -0.10 -0.02 -0.04 1.64 1.51 2oraA1 LEU 243 HG 0.04 0.02 -0.10 -0.04 1.64 1.56 2oraA1 LEU 243 HD13 -0.12 0.00 -0.19 -0.04 0.93 0.59 2oraA1 LEU 243 HD23 0.05 -0.03 -0.37 -0.04 0.89 0.50 2oraA1 ILE 244 H 0.09 1.06 0.39 -0.55 8.25 9.24 2oraA1 ILE 244 HA 0.02 0.23 0.97 -0.75 4.18 4.65 2oraA1 ILE 244 HB -0.03 0.01 -0.00 -0.04 1.89 1.83 2oraA1 ILE 244 HG12 -0.23 0.05 -0.21 -0.04 1.49 1.06 2oraA1 ILE 244 HG13 0.04 -0.05 -0.42 -0.04 1.21 0.74 2oraA1 ILE 244 HG23 -0.07 -0.03 -0.24 -0.04 0.93 0.56 2oraA1 ILE 244 HD13 -0.55 -0.01 -0.20 -0.04 0.88 0.08 2oraA1 ALA 245 H -0.02 0.65 0.32 -0.55 8.40 8.81 2oraA1 ALA 245 HA 0.03 0.30 1.05 -0.75 4.34 4.96 2oraA1 ALA 245 HB3 -0.02 -0.02 0.04 -0.04 1.41 1.37 2oraA1 THR 246 H 0.02 0.77 0.30 -0.55 8.28 8.83 2oraA1 THR 246 HA -0.03 0.20 0.69 -0.75 4.39 4.50 2oraA1 THR 246 HB 0.18 0.07 -0.18 -0.04 4.32 4.34 2oraA1 THR 246 HG23 0.06 0.04 -0.10 -0.04 1.22 1.17 2oraA1 ARG 248 HA 0.19 0.03 0.32 -0.75 4.34 4.13 2oraA1 ARG 248 HB2 0.11 0.08 0.09 -0.04 1.90 2.14 2oraA1 ARG 248 HB3 0.06 -0.12 0.12 -0.04 1.80 1.83 2oraA1 ARG 248 HG2 0.10 0.02 -0.06 -0.04 1.67 1.68 2oraA1 ARG 248 HG3 0.09 0.05 -0.63 -0.04 1.67 1.15 2oraA1 ARG 248 HD2 0.37 -0.08 -0.01 -0.04 3.22 3.45 2oraA1 ARG 248 HD3 0.24 0.04 -0.02 -0.04 3.22 3.44 2oraA1 LYS 249 H -0.04 -0.06 0.15 -0.55 8.42 7.92 2oraA1 LYS 249 HA -0.03 0.31 0.80 -0.75 4.32 4.65 2oraA1 LYS 249 HB2 -0.13 0.16 0.07 -0.04 1.87 1.93 2oraA1 LYS 249 HB3 -0.10 0.04 -0.01 -0.04 1.79 1.68 2oraA1 LYS 249 HG2 -0.02 -0.05 -0.09 -0.04 1.46 1.26 2oraA1 LYS 249 HG3 -0.10 -0.18 -0.04 -0.04 1.46 1.10 2oraA1 LYS 249 HD2 -0.20 -0.01 -0.09 -0.04 1.69 1.35 2oraA1 LYS 249 HD3 -0.19 0.06 -0.09 -0.04 1.68 1.42 2oraA1 LYS 249 HE2 0.02 0.01 -0.05 -0.04 2.99 2.93 2oraA1 LYS 249 HE3 -0.02 -0.08 -0.05 -0.04 2.99 2.80 2oraA1 GLY 250 H -0.12 -0.01 0.07 -0.55 8.43 7.81 2oraA1 GLY 250 HA2 -0.24 -0.04 0.26 -0.51 4.01 3.48 2oraA1 GLY 250 HA3 -0.22 0.31 0.49 -0.51 4.01 4.07 2oraA1 VAL 251 H -0.18 -0.10 -0.18 -0.55 8.24 7.23 2oraA1 VAL 251 HA -0.25 0.35 0.95 -0.75 4.13 4.43 2oraA1 VAL 251 HB -0.26 -0.11 0.09 -0.04 2.12 1.79 2oraA1 VAL 251 HG13 -0.83 0.01 -0.12 -0.04 0.97 -0.01 2oraA1 VAL 251 HG23 -0.31 0.07 -0.14 -0.04 0.95 0.53 2oraA1 THR 252 H -0.29 0.14 0.08 -0.55 8.28 7.66 2oraA1 THR 252 HA -0.33 0.21 0.41 -0.75 4.39 3.92 2oraA1 THR 252 HB -1.10 0.04 0.17 -0.04 4.32 3.39 2oraA1 THR 252 HG23 -1.59 0.02 0.07 -0.04 1.22 -0.32 2oraA1 ALA 253 H -0.18 0.00 -0.72 -0.55 8.40 6.96 2oraA1 ALA 253 HA -0.04 0.10 0.29 -0.75 4.34 3.94 2oraA1 ALA 253 HB3 -0.16 0.01 -0.24 -0.04 1.41 0.97 2oraA1 CYS 254 H -0.15 0.45 -0.58 -0.55 8.50 7.67 2oraA1 CYS 254 HA -0.09 0.09 0.31 -0.75 4.58 4.13 2oraA1 CYS 254 HB2 -0.05 0.08 -0.16 -0.04 2.97 2.81 2oraA1 CYS 254 HB3 0.13 0.08 -0.24 -0.04 2.97 2.90 2oraA1 HIS 255 H 0.13 0.48 -0.42 -0.55 8.41 8.05 2oraA1 HIS 255 HA -0.12 0.03 0.41 -0.75 4.63 4.19 2oraA1 HIS 255 HB2 0.06 0.19 0.14 -0.04 3.26 3.62 2oraA1 HIS 255 HB3 0.02 0.03 -0.03 -0.04 3.20 3.18 2oraA1 HIS 255 HD2 -0.25 -0.04 0.04 -0.04 6.97 6.67 2oraA1 HIS 255 HE1 0.11 0.05 -0.21 -0.04 7.75 7.66 2oraA1 ILE 256 H 0.05 0.33 -0.29 -0.55 8.25 7.78 2oraA1 ILE 256 HA -0.21 0.06 0.35 -0.75 4.18 3.63 2oraA1 ILE 256 HB 0.06 0.15 0.08 -0.04 1.89 2.14 2oraA1 ILE 256 HG12 0.15 -0.08 0.05 -0.04 1.49 1.56 2oraA1 ILE 256 HG13 0.17 0.02 -0.07 -0.04 1.21 1.28 2oraA1 ILE 256 HG23 0.24 0.00 -0.18 -0.04 0.93 0.95 2oraA1 ILE 256 HD13 0.47 0.03 -0.10 -0.04 0.88 1.24 2oraA1 ALA 257 H 0.03 0.24 -0.26 -0.55 8.40 7.87 2oraA1 ALA 257 HA 0.13 0.08 0.39 -0.75 4.34 4.18 2oraA1 ALA 257 HB3 0.23 0.04 -0.01 -0.04 1.41 1.62 2oraA1 LEU 258 H -0.04 0.44 -0.19 -0.55 8.37 8.03 2oraA1 LEU 258 HA -0.66 0.06 0.39 -0.75 4.35 3.38 2oraA1 LEU 258 HB2 -0.40 0.10 0.17 -0.04 1.64 1.47 2oraA1 LEU 258 HB3 -0.36 0.04 -0.05 -0.04 1.64 1.23 2oraA1 LEU 258 HG -1.30 0.00 0.01 -0.04 1.64 0.31 2oraA1 LEU 258 HD13 -0.42 -0.02 -0.07 -0.04 0.93 0.38 2oraA1 LEU 258 HD23 -0.72 0.01 -0.04 -0.04 0.89 0.10 2oraA1 ALA 259 H -0.23 0.53 -0.15 -0.55 8.40 8.01 2oraA1 ALA 259 HA -0.08 0.02 0.39 -0.75 4.34 3.92 2oraA1 ALA 259 HB3 -0.34 0.01 0.05 -0.04 1.41 1.09 2oraA1 ALA 260 H 0.09 0.49 -0.30 -0.55 8.40 8.13 2oraA1 ALA 260 HA 0.01 0.00 0.37 -0.75 4.34 3.97 2oraA1 ALA 260 HB3 -0.06 0.02 0.06 -0.04 1.41 1.39 2oraA1 TYR 261 H 0.24 0.45 -0.27 -0.55 8.29 8.17 2oraA1 TYR 261 HA 0.11 0.06 0.11 -0.75 4.56 4.08 2oraA1 TYR 261 HB2 0.37 0.18 0.20 -0.04 3.06 3.77 2oraA1 TYR 261 HB3 0.06 0.05 0.19 -0.04 2.98 3.25 2oraA1 TYR 261 HD2 0.21 0.02 -0.08 -0.04 7.15 7.26 2oraA1 TYR 261 HE2 0.17 0.14 0.00 -0.04 6.85 7.13 2oraA1 LEU 262 H 0.15 0.69 -0.07 -0.55 8.37 8.59 2oraA1 LEU 262 HA 0.11 0.00 0.42 -0.75 4.35 4.13 2oraA1 LEU 262 HB2 0.04 0.16 0.10 -0.04 1.64 1.90 2oraA1 LEU 262 HB3 0.03 -0.10 0.08 -0.04 1.64 1.62 2oraA1 LEU 262 HG -0.02 0.16 0.07 -0.04 1.64 1.82 2oraA1 LEU 262 HD13 -0.06 -0.03 -0.04 -0.04 0.93 0.75 2oraA1 LEU 262 HD23 0.02 -0.03 0.05 -0.04 0.89 0.89 2oraA1 CYS 263 H 0.07 0.30 -0.84 -0.55 8.50 7.49 2oraA1 CYS 263 HA 0.04 0.05 0.76 -0.75 4.58 4.68 2oraA1 CYS 263 HB2 0.05 0.13 0.11 -0.04 2.97 3.22 2oraA1 CYS 263 HB3 0.05 -0.07 0.19 -0.04 2.97 3.09 2oraA1 GLY 264 H -0.05 0.63 -0.42 -0.55 8.43 8.05 2oraA1 GLY 264 HA2 -0.11 -0.02 0.30 -0.51 4.01 3.67 2oraA1 GLY 264 HA3 -0.05 0.10 0.68 -0.51 4.01 4.23 2oraA1 LYS 265 H -0.04 0.64 -0.08 -0.55 8.42 8.38 2oraA1 LYS 265 HA -0.05 0.18 0.80 -0.75 4.32 4.50 2oraA1 LYS 265 HB2 -0.07 0.07 -0.03 -0.04 1.87 1.80 2oraA1 LYS 265 HB3 -0.04 -0.08 0.04 -0.04 1.79 1.67 2oraA1 LYS 265 HG2 -0.00 -0.23 -0.23 -0.04 1.46 0.95 2oraA1 LYS 265 HG3 -0.03 0.06 -0.04 -0.04 1.46 1.41 2oraA1 LYS 265 HD2 -0.10 0.18 0.07 -0.04 1.69 1.80 2oraA1 LYS 265 HD3 -0.12 -0.13 -0.07 -0.04 1.68 1.31 2oraA1 LYS 265 HE2 -0.06 0.27 -0.13 -0.04 2.99 3.02 2oraA1 LYS 265 HE3 -0.02 -0.16 -0.15 -0.04 2.99 2.61 2oraA1 PRO 266 HA 0.30 0.14 0.66 -0.51 4.44 5.03 2oraA1 PRO 266 HB2 0.16 0.01 0.08 -0.04 2.28 2.48 2oraA1 PRO 266 HB3 -0.10 -0.01 0.04 -0.04 2.02 1.90 2oraA1 PRO 266 HG2 0.02 0.02 -0.17 -0.04 2.03 1.86 2oraA1 PRO 266 HG3 -0.05 0.05 -0.05 -0.04 2.03 1.94 2oraA1 PRO 266 HD2 -0.02 0.06 0.10 -0.04 3.68 3.79 2oraA1 PRO 266 HD3 -0.08 0.32 0.03 -0.04 3.65 3.87 2oraA1 ASP 267 H 0.05 0.11 -0.43 -0.55 8.40 7.58 2oraA1 ASP 267 HA 0.10 0.32 1.06 -0.75 4.63 5.36 2oraA1 ASP 267 HB2 0.06 0.01 0.10 -0.04 2.71 2.83 2oraA1 ASP 267 HB3 0.04 -0.01 -0.10 -0.04 2.70 2.58 2oraA1 VAL 268 H 0.13 0.12 -0.34 -0.55 8.24 7.60 2oraA1 VAL 268 HA 0.08 0.16 0.54 -0.75 4.13 4.16 2oraA1 VAL 268 HB 0.13 -0.04 0.04 -0.04 2.12 2.21 2oraA1 VAL 268 HG13 0.04 -0.01 -0.30 -0.04 0.97 0.65 2oraA1 VAL 268 HG23 0.02 0.01 -0.10 -0.04 0.95 0.84 2oraA1 ALA 269 H 0.08 0.48 0.37 -0.55 8.40 8.78 2oraA1 ALA 269 HA 0.13 0.26 0.85 -0.75 4.34 4.83 2oraA1 ALA 269 HB3 0.03 0.00 -0.15 -0.04 1.41 1.25 2oraA1 ILE 270 H 0.12 0.63 0.11 -0.55 8.25 8.55 2oraA1 ILE 270 HA -0.16 0.29 1.33 -0.75 4.18 4.88 2oraA1 ILE 270 HB -1.16 0.12 0.14 -0.04 1.89 0.95 2oraA1 ILE 270 HG12 -0.45 -0.11 -0.24 -0.04 1.49 0.65 2oraA1 ILE 270 HG13 -0.33 0.07 -0.53 -0.04 1.21 0.38 2oraA1 ILE 270 HG23 -0.80 -0.03 -0.25 -0.04 0.93 -0.20 2oraA1 ILE 270 HD13 -1.32 0.01 -0.11 -0.04 0.88 -0.58 2oraA1 TYR 271 H -0.00 0.70 0.25 -0.55 8.29 8.69 2oraA1 TYR 271 HA -0.05 0.23 0.69 -0.75 4.56 4.69 2oraA1 TYR 271 HB2 -0.07 0.06 -0.05 -0.04 3.06 2.96 2oraA1 TYR 271 HB3 -0.07 -0.00 0.14 -0.04 2.98 3.01 2oraA1 TYR 271 HD2 -0.01 0.19 -0.05 -0.04 7.15 7.24 2oraA1 TYR 271 HE2 0.15 0.01 -0.15 -0.04 6.85 6.82 2oraA1 ASP 272 H 0.08 0.35 0.23 -0.55 8.40 8.51 2oraA1 ASP 272 HA -0.19 0.08 0.39 -0.75 4.63 4.16 2oraA1 ASP 272 HB2 0.14 0.07 0.17 -0.04 2.71 3.05 2oraA1 ASP 272 HB3 0.08 -0.09 0.16 -0.04 2.70 2.81 2oraA1 GLY 273 H -0.11 0.05 -0.07 -0.55 8.43 7.76 2oraA1 GLY 273 HA2 -0.11 0.08 0.35 -0.51 4.01 3.82 2oraA1 GLY 273 HA3 -0.18 -0.05 0.28 -0.51 4.01 3.55 2oraA1 SER 274 H -2.30 0.01 -0.34 -0.55 8.46 5.29 2oraA1 SER 274 HA -0.55 0.01 0.24 -0.75 4.49 3.43 2oraA1 SER 274 HB2 -0.13 0.28 -0.45 -0.04 3.95 3.61 2oraA1 SER 274 HB3 0.01 -0.27 0.04 -0.04 3.93 3.67 2oraA1 TRP 275 H 0.24 0.08 0.12 -0.55 7.97 7.86 2oraA1 TRP 275 HA 0.12 0.02 0.33 -0.75 4.62 4.34 2oraA1 TRP 275 HB2 0.01 -0.05 0.11 -0.04 3.23 3.25 2oraA1 TRP 275 HB3 0.03 0.02 0.16 -0.04 3.23 3.40 2oraA1 TRP 275 HD1 -0.06 -0.05 -0.11 -0.04 7.22 6.95 2oraA1 TRP 275 HE1 -0.35 0.62 0.11 -0.04 10.20 10.53 2oraA1 TRP 275 HE3 -0.06 -0.15 -0.07 -0.04 7.59 7.27 2oraA1 TRP 275 HZ2 -0.60 0.14 -0.58 -0.04 7.44 6.35 2oraA1 TRP 275 HZ3 -0.09 -0.07 -0.46 -0.04 7.13 6.47 2oraA1 TRP 275 HH2 -0.84 0.05 -0.41 -0.04 7.19 5.94 2oraA1 PHE 276 H 0.33 0.62 0.09 -0.55 8.34 8.82 2oraA1 PHE 276 HA 0.02 0.06 0.36 -0.75 4.62 4.30 2oraA1 PHE 276 HB2 0.11 0.05 0.18 -0.04 3.15 3.45 2oraA1 PHE 276 HB3 0.07 0.03 0.23 -0.04 3.06 3.36 2oraA1 PHE 276 HD2 0.24 -0.02 -0.08 -0.04 7.28 7.38 2oraA1 PHE 276 HE2 0.10 0.09 0.01 -0.04 7.38 7.54 2oraA1 PHE 276 HZ -0.01 0.04 0.02 -0.04 7.32 7.33 2oraA1 GLU 277 H 0.12 0.44 -0.22 -0.55 8.60 8.39 2oraA1 GLU 277 HA -0.37 0.05 0.34 -0.75 4.29 3.56 2oraA1 GLU 277 HB2 -0.44 -0.02 0.09 -0.04 2.09 1.68 2oraA1 GLU 277 HB3 -0.07 -0.02 -0.10 -0.04 1.99 1.77 2oraA1 GLU 277 HG2 -0.27 0.04 -0.40 -0.04 2.34 1.67 2oraA1 GLU 277 HG3 -1.04 0.04 -0.03 -0.04 2.34 1.27 2oraA1 TRP 278 H 0.26 0.65 -0.18 -0.55 7.97 8.14 2oraA1 TRP 278 HA 0.01 -0.10 0.28 -0.75 4.62 4.06 2oraA1 TRP 278 HB2 0.29 -0.04 -0.05 -0.04 3.23 3.39 2oraA1 TRP 278 HB3 -0.14 0.03 0.02 -0.04 3.23 3.10 2oraA1 TRP 278 HD1 -0.41 0.07 -0.35 -0.04 7.22 6.49 2oraA1 TRP 278 HE1 0.50 0.09 -0.26 -0.04 10.20 10.49 2oraA1 TRP 278 HE3 0.32 -0.09 -0.07 -0.04 7.59 7.72 2oraA1 TRP 278 HZ2 0.12 0.08 -0.01 -0.04 7.44 7.59 2oraA1 TRP 278 HZ3 -0.31 -0.02 -0.05 -0.04 7.13 6.72 2oraA1 TRP 278 HH2 -0.11 0.01 -0.12 -0.04 7.19 6.93 2oraA1 PHE 279 H -0.49 0.65 -0.12 -0.55 8.34 7.82 2oraA1 PHE 279 HA -0.88 0.01 0.28 -0.75 4.62 3.27 2oraA1 PHE 279 HB2 -1.78 -0.02 0.05 -0.04 3.15 1.35 2oraA1 PHE 279 HB3 -1.05 0.10 0.07 -0.04 3.06 2.13 2oraA1 PHE 279 HD2 -1.38 0.01 -0.13 -0.04 7.28 5.74 2oraA1 PHE 279 HE2 -0.16 0.05 0.01 -0.04 7.38 7.24 2oraA1 PHE 279 HZ -0.05 0.01 0.06 -0.04 7.32 7.31 2oraA1 HIS 280 H -0.28 0.35 -0.30 -0.55 8.41 7.62 2oraA1 HIS 280 HA -0.35 0.11 0.63 -0.75 4.63 4.26 2oraA1 HIS 280 HB2 -0.05 0.02 0.08 -0.04 3.26 3.26 2oraA1 HIS 280 HB3 -0.05 -0.08 0.10 -0.04 3.20 3.12 2oraA1 HIS 280 HD2 -0.03 -0.01 0.00 -0.04 6.97 6.89 2oraA1 HIS 280 HE1 -1.25 -0.09 -0.02 -0.04 7.75 6.34 2oraA1 ARG 281 H -0.39 0.36 -0.21 -0.55 8.46 7.67 2oraA1 ARG 281 HA -0.29 0.30 1.39 -0.75 4.34 4.99 2oraA1 ARG 281 HB2 -0.84 -0.04 -0.00 -0.04 1.90 0.98 2oraA1 ARG 281 HB3 -1.05 -0.11 -0.09 -0.04 1.80 0.52 2oraA1 ARG 281 HG2 -0.26 0.04 -0.06 -0.04 1.67 1.35 2oraA1 ARG 281 HG3 -0.30 0.06 -0.20 -0.04 1.67 1.19 2oraA1 ARG 281 HD2 -0.27 -0.04 -0.04 -0.04 3.22 2.83 2oraA1 ARG 281 HD3 -0.65 -0.10 -0.08 -0.04 3.22 2.35 2oraA1 ALA 282 H -0.70 0.52 0.17 -0.55 8.40 7.84 2oraA1 ALA 282 HA -0.28 0.09 0.67 -0.75 4.34 4.07 2oraA1 ALA 282 HB3 -1.10 -0.01 0.04 -0.04 1.41 0.29 2oraA1 PRO 283 HA -0.12 0.17 0.48 -0.51 4.44 4.45 2oraA1 PRO 283 HB2 -0.09 -0.15 0.01 -0.04 2.28 2.00 2oraA1 PRO 283 HB3 -0.09 0.05 0.12 -0.04 2.02 2.07 2oraA1 PRO 283 HG2 -0.05 0.02 0.08 -0.04 2.03 2.04 2oraA1 PRO 283 HG3 -0.06 0.05 0.08 -0.04 2.03 2.06 2oraA1 PRO 283 HD2 -0.14 0.04 0.22 -0.04 3.68 3.76 2oraA1 PRO 283 HD3 -0.10 0.20 0.15 -0.04 3.65 3.86 2oraA1 PRO 284 HA -0.71 0.14 0.35 -0.51 4.44 3.71 2oraA1 PRO 284 HB2 -0.43 0.03 -0.00 -0.04 2.28 1.84 2oraA1 PRO 284 HB3 -0.31 0.07 0.12 -0.04 2.02 1.86 2oraA1 PRO 284 HG2 -0.17 -0.01 0.08 -0.04 2.03 1.89 2oraA1 PRO 284 HG3 -0.13 0.06 0.09 -0.04 2.03 2.02 2oraA1 PRO 284 HD2 -0.14 0.02 0.24 -0.04 3.68 3.76 2oraA1 PRO 284 HD3 -0.13 0.26 0.23 -0.04 3.65 3.97 2oraA1 GLU 285 H -0.21 0.03 -0.40 -0.55 8.60 7.47 2oraA1 GLU 285 HA -0.25 0.16 0.50 -0.75 4.29 3.94 2oraA1 GLU 285 HB2 -0.08 -0.02 -0.04 -0.04 2.09 1.91 2oraA1 GLU 285 HB3 -0.08 0.02 0.07 -0.04 1.99 1.96 2oraA1 GLU 285 HG2 -0.08 -0.01 0.02 -0.04 2.34 2.23 2oraA1 GLU 285 HG3 -0.12 0.04 0.02 -0.04 2.34 2.24 2oraA1 THR 286 H -0.11 0.42 -0.39 -0.55 8.28 7.65 2oraA1 THR 286 HA 0.12 0.14 0.66 -0.75 4.39 4.56 2oraA1 THR 286 HB 0.60 -0.07 0.18 -0.04 4.32 4.99 2oraA1 THR 286 HG23 0.15 -0.03 0.01 -0.04 1.22 1.31 2oraA1 TRP 287 H -0.35 0.48 -0.34 -0.55 7.97 7.21 2oraA1 TRP 287 HA 0.13 0.05 0.91 -0.75 4.62 4.95 2oraA1 TRP 287 HB2 0.43 0.09 -0.10 -0.04 3.23 3.61 2oraA1 TRP 287 HB3 0.49 -0.11 -0.21 -0.04 3.23 3.36 2oraA1 TRP 287 HD1 0.49 -0.06 -0.35 -0.04 7.22 7.26 2oraA1 TRP 287 HE1 -0.19 0.12 -0.25 -0.04 10.20 9.84 2oraA1 TRP 287 HE3 0.29 0.02 -0.47 -0.04 7.59 7.39 2oraA1 TRP 287 HZ2 -0.10 0.01 -0.03 -0.04 7.44 7.29 2oraA1 TRP 287 HZ3 0.23 0.03 -0.16 -0.04 7.13 7.18 2oraA1 TRP 287 HH2 0.25 -0.01 -0.04 -0.04 7.19 7.35 2oraA1 VAL 288 H 0.30 0.75 0.31 -0.55 8.24 9.05 2oraA1 VAL 288 HA 0.14 0.13 0.79 -0.75 4.13 4.43 2oraA1 VAL 288 HB -0.12 -0.03 -0.13 -0.04 2.12 1.79 2oraA1 VAL 288 HG13 -0.26 -0.02 -0.20 -0.04 0.97 0.45 2oraA1 VAL 288 HG23 -0.03 0.04 -0.05 -0.04 0.95 0.87 2oraA1 SER 289 H 0.11 0.27 0.25 -0.55 8.46 8.54 2oraA1 SER 289 HA 0.05 0.19 0.77 -0.75 4.49 4.75 2oraA1 SER 289 HB2 0.47 -0.02 -0.14 -0.04 3.95 4.21 2oraA1 SER 289 HB3 0.21 0.31 0.04 -0.04 3.93 4.44 2oraA1 GLN 290 H 0.05 0.49 0.24 -0.55 8.47 8.70 2oraA1 GLN 290 HA 0.05 0.05 0.61 -0.75 4.36 4.31 2oraA1 GLN 290 HB2 0.05 0.16 0.14 -0.04 2.15 2.45 2oraA1 GLN 290 HB3 0.04 -0.07 0.03 -0.04 2.02 1.98 2oraA1 GLN 290 HG2 0.04 -0.06 0.02 -0.04 2.40 2.36 2oraA1 GLN 290 HG3 0.04 -0.04 0.05 -0.04 2.39 2.40 2oraA1 GLN 290 HE21 0.04 -0.01 -0.00 -0.04 6.97 6.96 2oraA1 GLN 290 HE22 0.04 -0.03 0.00 -0.04 7.69 7.67 2oraA1 GLY 291 H 0.07 0.44 -0.71 -0.55 8.43 7.69 2oraA1 GLY 291 HA2 0.06 -0.07 0.26 -0.51 4.01 3.75 2oraA1 GLY 291 HA3 0.07 0.14 0.41 -0.51 4.01 4.12 2oraA1 LYS 292 H 0.06 0.08 0.08 -0.55 8.42 8.09 2oraA1 LYS 292 HA 0.06 -0.10 0.36 -0.75 4.32 3.88 2oraA1 LYS 292 HB2 0.12 0.05 -0.07 -0.04 1.87 1.93 2oraA1 LYS 292 HB3 0.11 0.05 0.10 -0.04 1.79 2.01 2oraA1 LYS 292 HG2 0.06 -0.03 0.06 -0.04 1.46 1.51 2oraA1 LYS 292 HG3 0.07 0.02 0.00 -0.04 1.46 1.52 2oraA1 LYS 292 HD2 0.05 -0.05 0.03 -0.04 1.69 1.67 2oraA1 LYS 292 HD3 0.05 -0.00 0.01 -0.04 1.68 1.69 2oraA1 LYS 292 HE2 0.07 0.05 -0.09 -0.04 2.99 2.98 2oraA1 LYS 292 HE3 0.04 -0.02 -0.05 -0.04 2.99 2.93 2oraA1 GLY 293 H 0.03 0.01 -0.04 -0.55 8.43 7.89 2oraA1 GLY 293 HA2 0.00 0.13 0.33 -0.51 4.01 3.97 2oraA1 GLY 293 HA3 -0.02 0.18 0.15 -0.51 4.01 3.81