============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. HIS 2 0.900 -1.557 37.008 -11.764 -99.200 -91.000 HIS 3 0.900 4.530 38.107 -6.196 -99.200 -91.000 HIS 4 0.900 -1.236 32.041 -8.866 -99.200 -91.000 HIS 5 0.900 5.072 32.787 -8.586 -99.200 -91.000 HIS 6 0.900 6.509 33.418 -4.680 -99.200 -91.000 HIS 7 0.900 9.374 25.980 -5.101 -99.200 -91.000 TYR 15 0.840 4.523 23.847 -6.139 -99.200 -91.000 PHE 16 1.000 1.454 30.690 -1.645 -99.200 -91.000 TYR 67 0.840 -20.196 36.135 -1.376 -99.200 -91.000 TYR 70 0.840 -8.424 30.786 3.218 -99.200 -91.000 HIS 73 0.900 -10.457 31.101 17.979 -99.200 -91.000 PHE 77 1.000 -7.639 39.404 11.678 -99.200 -91.000 TRP 92 1.040 -2.061 50.250 9.762 -99.200 -91.000 TRP6 92 1.020 -2.098 50.560 12.107 -99.200 -91.000 HIS 100 0.900 -11.998 47.516 6.097 -99.200 -91.000 TRP 102 1.040 -15.977 39.498 12.247 -99.200 -91.000 TRP6 102 1.020 -16.924 41.303 13.446 -99.200 -91.000 PHE 106 1.000 -21.669 42.344 11.481 -99.200 -91.000 TRP 116 1.040 -15.788 39.846 -0.627 -99.200 -91.000 TRP6 116 1.020 -16.943 39.592 1.423 -99.200 -91.000 TRP 123 1.040 -7.676 42.978 -0.887 -99.200 -91.000 TRP6 123 1.020 -5.385 43.596 -0.784 -99.200 -91.000 TYR 127 0.840 -15.152 50.081 10.206 -99.200 -91.000 TYR 139 0.840 -29.130 57.036 5.060 -99.200 -91.000 TRP 145 1.040 -14.844 59.360 6.162 -99.200 -91.000 TRP6 145 1.020 -16.397 60.205 4.587 -99.200 -91.000 PHE 147 1.000 -3.979 55.935 10.350 -99.200 -91.000 HIS 153 0.900 -2.140 48.156 -3.773 -99.200 -91.000 TRP 156 1.040 -16.712 47.640 -3.818 -99.200 -91.000 TRP6 156 1.020 -19.014 48.211 -3.926 -99.200 -91.000 PHE 158 1.000 -18.120 48.084 5.986 -99.200 -91.000 HIS 176 0.900 -19.751 51.027 11.080 -99.200 -91.000 TYR 184 0.840 -13.662 55.551 -2.503 -99.200 -91.000 TRP 191 1.040 0.432 57.395 4.927 -99.200 -91.000 TRP6 191 1.020 -0.671 57.804 6.976 -99.200 -91.000 PHE 210 1.000 -29.234 56.549 -3.705 -99.200 -91.000 TYR 214 0.840 -28.235 47.595 -2.101 -99.200 -91.000 PHE 237 1.000 -18.395 35.540 9.422 -99.200 -91.000 TYR 240 0.840 -16.908 47.762 14.845 -99.200 -91.000 PHE 243 1.000 -11.952 49.623 14.089 -99.200 -91.000 HIS 262 0.900 19.521 44.733 19.275 -99.200 -91.000 TYR 282 0.840 26.125 46.717 32.593 -99.200 -91.000 PHE 308 1.000 -14.753 39.589 24.874 -99.200 -91.000 TYR 309 0.840 -14.928 30.842 18.171 -99.200 -91.000 PHE 320 1.000 -20.528 49.416 28.516 -99.200 -91.000 TRP 335 1.040 -0.861 53.280 25.000 -99.200 -91.000 TRP6 335 1.020 0.081 55.461 25.349 -99.200 -91.000 PHE 345 1.000 15.766 52.940 17.020 -99.200 -91.000 HIS 354 0.900 23.682 55.590 9.606 -99.200 -91.000 TYR 355 0.840 15.215 56.857 6.946 -99.200 -91.000 PHE 361 1.000 10.158 45.454 10.944 -99.200 -91.000 TRP 362 1.040 11.796 53.449 17.694 -99.200 -91.000 TRP6 362 1.020 12.210 55.613 16.852 -99.200 -91.000 HIS 366 0.900 7.282 55.298 19.169 -99.200 -91.000 HIS 371 0.900 -6.680 53.556 14.301 -99.200 -91.000 HIS 374 0.900 -3.285 51.178 19.027 -99.200 -91.000 HIS 381 0.900 -13.522 58.073 34.254 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2or0B1 SER -17 HA 0.05 0.04 0.09 -0.75 4.49 3.91 2or0B1 SER -17 HB2 -0.30 0.03 -0.08 -0.04 3.95 3.56 2or0B1 SER -17 HB3 -0.08 0.01 -0.00 -0.04 3.93 3.81 2or0B1 HIS -16 H -0.14 0.11 0.04 -0.55 8.41 7.88 2or0B1 HIS -16 HA 0.06 0.06 0.34 -0.75 4.63 4.34 2or0B1 HIS -16 HB2 -0.15 0.00 0.15 -0.04 3.26 3.23 2or0B1 HIS -16 HB3 -0.16 -0.06 0.00 -0.04 3.20 2.94 2or0B1 HIS -16 HD2 -0.03 -0.01 0.02 -0.04 6.97 6.92 2or0B1 HIS -16 HE1 0.07 0.04 -0.04 -0.04 7.75 7.78 2or0B1 HIS -15 H 0.26 0.23 0.13 -0.55 8.41 8.48 2or0B1 HIS -15 HA 0.10 0.10 0.79 -0.75 4.63 4.86 2or0B1 HIS -15 HB2 0.20 0.13 -0.18 -0.04 3.26 3.37 2or0B1 HIS -15 HB3 0.27 -0.03 0.14 -0.04 3.20 3.53 2or0B1 HIS -15 HD2 0.11 0.24 -0.31 -0.04 6.97 6.96 2or0B1 HIS -15 HE1 0.18 -0.05 -0.07 -0.04 7.75 7.77 2or0B1 HIS -14 H -0.24 0.13 -0.02 -0.55 8.41 7.73 2or0B1 HIS -14 HA -0.17 0.31 0.82 -0.75 4.63 4.84 2or0B1 HIS -14 HB2 0.08 0.05 0.16 -0.04 3.26 3.52 2or0B1 HIS -14 HB3 0.16 0.04 0.06 -0.04 3.20 3.42 2or0B1 HIS -14 HD2 -0.01 -0.00 -0.24 -0.04 6.97 6.67 2or0B1 HIS -14 HE1 -0.22 0.00 -0.03 -0.04 7.75 7.46 2or0B1 HIS -13 H -0.51 0.04 -0.23 -0.55 8.41 7.17 2or0B1 HIS -13 HA -0.12 0.18 0.53 -0.75 4.63 4.48 2or0B1 HIS -13 HB2 -0.16 0.01 0.06 -0.04 3.26 3.14 2or0B1 HIS -13 HB3 -0.37 -0.03 -0.04 -0.04 3.20 2.72 2or0B1 HIS -13 HD2 -0.22 -0.02 -0.16 -0.04 6.97 6.53 2or0B1 HIS -13 HE1 -0.37 0.21 0.11 -0.04 7.75 7.65 2or0B1 HIS -12 H -0.74 0.09 -0.26 -0.55 8.41 6.96 2or0B1 HIS -12 HA -0.14 0.04 0.35 -0.75 4.63 4.12 2or0B1 HIS -12 HB2 -0.11 0.06 -0.08 -0.04 3.26 3.09 2or0B1 HIS -12 HB3 -0.10 0.08 -0.01 -0.04 3.20 3.12 2or0B1 HIS -12 HD2 -0.20 0.24 -0.07 -0.04 6.97 6.89 2or0B1 HIS -12 HE1 0.11 -0.01 -0.02 -0.04 7.75 7.79 2or0B1 HIS -11 H -0.19 0.18 0.20 -0.55 8.41 8.06 2or0B1 HIS -11 HA -0.15 0.29 0.93 -0.75 4.63 4.95 2or0B1 HIS -11 HB2 -0.77 0.02 -0.15 -0.04 3.26 2.31 2or0B1 HIS -11 HB3 -0.82 0.03 -0.24 -0.04 3.20 2.12 2or0B1 HIS -11 HD2 -0.13 0.02 -0.61 -0.04 6.97 6.21 2or0B1 HIS -11 HE1 0.03 -0.01 -0.02 -0.04 7.75 7.70 2or0B1 SER -10 H -0.02 0.55 0.29 -0.55 8.46 8.73 2or0B1 SER -10 HA -0.10 0.16 1.00 -0.75 4.49 4.80 2or0B1 SER -10 HB2 -0.02 0.03 0.11 -0.04 3.95 4.03 2or0B1 SER -10 HB3 -0.00 0.03 0.07 -0.04 3.93 3.99 2or0B1 SER -9 H -0.02 0.18 0.13 -0.55 8.46 8.20 2or0B1 SER -9 HA 0.09 0.09 0.74 -0.75 4.49 4.67 2or0B1 SER -9 HB2 0.07 0.07 -0.02 -0.04 3.95 4.03 2or0B1 SER -9 HB3 0.19 -0.01 -0.03 -0.04 3.93 4.05 2or0B1 GLY -8 H 0.03 0.18 -0.30 -0.55 8.43 7.79 2or0B1 GLY -8 HA2 0.02 0.08 0.31 -0.51 4.01 3.90 2or0B1 GLY -8 HA3 0.02 -0.00 0.37 -0.51 4.01 3.88 2or0B1 ARG -7 H 0.02 0.13 0.06 -0.55 8.46 8.12 2or0B1 ARG -7 HA 0.02 0.14 0.72 -0.75 4.34 4.45 2or0B1 ARG -7 HB2 0.02 0.02 0.08 -0.04 1.90 1.97 2or0B1 ARG -7 HB3 0.01 0.02 0.11 -0.04 1.80 1.90 2or0B1 ARG -7 HG2 0.02 0.05 0.16 -0.04 1.67 1.85 2or0B1 ARG -7 HG3 0.02 -0.42 0.21 -0.04 1.67 1.44 2or0B1 ARG -7 HD2 0.02 0.05 0.04 -0.04 3.22 3.28 2or0B1 ARG -7 HD3 0.01 0.00 0.04 -0.04 3.22 3.24 2or0B1 GLU -6 H 0.02 0.10 0.10 -0.55 8.60 8.28 2or0B1 GLU -6 HA 0.03 0.12 0.76 -0.75 4.29 4.44 2or0B1 GLU -6 HB2 0.04 -0.02 0.08 -0.04 2.09 2.14 2or0B1 GLU -6 HB3 0.06 0.13 0.02 -0.04 1.99 2.16 2or0B1 GLU -6 HG2 0.03 0.03 0.02 -0.04 2.34 2.38 2or0B1 GLU -6 HG3 0.03 0.02 0.03 -0.04 2.34 2.38 2or0B1 ASN -5 H 0.03 0.09 0.07 -0.55 8.53 8.18 2or0B1 ASN -5 HA -0.01 0.18 0.57 -0.75 4.76 4.75 2or0B1 ASN -5 HB2 0.02 -0.05 0.06 -0.04 2.88 2.87 2or0B1 ASN -5 HB3 -0.53 0.05 -0.11 -0.04 2.79 2.16 2or0B1 ASN -5 HD21 -0.22 -0.00 -0.03 -0.04 7.03 6.73 2or0B1 ASN -5 HD22 -0.26 0.00 -0.03 -0.04 7.74 7.41 2or0B1 LEU -4 H -0.06 0.65 0.30 -0.55 8.37 8.72 2or0B1 LEU -4 HA 0.08 0.09 0.88 -0.75 4.35 4.65 2or0B1 LEU -4 HB2 0.03 0.02 0.01 -0.04 1.64 1.66 2or0B1 LEU -4 HB3 0.01 -0.05 0.17 -0.04 1.64 1.72 2or0B1 LEU -4 HG 0.07 0.13 -0.14 -0.04 1.64 1.66 2or0B1 LEU -4 HD13 0.07 0.01 0.05 -0.04 0.93 1.02 2or0B1 LEU -4 HD23 0.02 0.00 -0.08 -0.04 0.89 0.80 2or0B1 TYR -3 H 0.29 0.09 0.10 -0.55 8.29 8.22 2or0B1 TYR -3 HA 0.19 0.32 0.76 -0.75 4.56 5.08 2or0B1 TYR -3 HB2 0.09 -0.06 0.04 -0.04 3.06 3.09 2or0B1 TYR -3 HB3 0.10 0.01 0.11 -0.04 2.98 3.16 2or0B1 TYR -3 HD2 0.04 0.08 -0.14 -0.04 7.15 7.09 2or0B1 TYR -3 HE2 -0.02 0.05 -0.11 -0.04 6.85 6.73 2or0B1 PHE -2 H 0.43 0.28 0.12 -0.55 8.34 8.62 2or0B1 PHE -2 HA 0.09 0.08 0.29 -0.75 4.62 4.32 2or0B1 PHE -2 HB2 0.18 0.01 0.17 -0.04 3.15 3.46 2or0B1 PHE -2 HB3 0.13 0.08 -0.00 -0.04 3.06 3.22 2or0B1 PHE -2 HD2 0.14 0.03 -0.03 -0.04 7.28 7.38 2or0B1 PHE -2 HE2 0.13 -0.01 -0.20 -0.04 7.38 7.25 2or0B1 PHE -2 HZ 0.11 -0.03 -0.07 -0.04 7.32 7.29 2or0B1 GLN -1 H 0.28 0.01 -0.19 -0.55 8.47 8.02 2or0B1 GLN -1 HA 0.14 0.11 0.30 -0.75 4.36 4.16 2or0B1 GLN -1 HB2 0.12 -0.02 0.06 -0.04 2.15 2.28 2or0B1 GLN -1 HB3 0.12 -0.07 -0.02 -0.04 2.02 2.01 2or0B1 GLN -1 HG2 0.06 -0.05 -0.04 -0.04 2.40 2.33 2or0B1 GLN -1 HG3 0.07 0.04 -0.09 -0.04 2.39 2.37 2or0B1 GLN -1 HE21 0.07 0.03 -0.00 -0.04 6.97 7.03 2or0B1 GLN -1 HE22 0.06 -0.01 0.01 -0.04 7.69 7.71 2or0B1 GLY 0 H 0.18 0.08 -0.43 -0.55 8.43 7.71 2or0B1 GLY 0 HA2 0.07 0.09 0.31 -0.51 4.01 3.97 2or0B1 GLY 0 HA3 0.10 -0.09 0.17 -0.51 4.01 3.68 2or0B1 GLY 2 HA2 -0.03 0.01 0.14 -0.51 4.01 3.62 2or0B1 GLY 2 HA3 -0.04 -0.09 0.25 -0.51 4.01 3.62 2or0B1 ARG 3 H -0.08 0.16 0.18 -0.55 8.46 8.16 2or0B1 ARG 3 HA -0.15 0.30 1.01 -0.75 4.34 4.74 2or0B1 ARG 3 HB2 -0.08 -0.15 0.03 -0.04 1.90 1.66 2or0B1 ARG 3 HB3 -0.10 -0.08 0.07 -0.04 1.80 1.66 2or0B1 ARG 3 HG2 -0.06 -0.01 -0.24 -0.04 1.67 1.32 2or0B1 ARG 3 HG3 -0.06 -0.01 -0.05 -0.04 1.67 1.50 2or0B1 ARG 3 HD2 -0.07 -0.06 -0.01 -0.04 3.22 3.05 2or0B1 ARG 3 HD3 -0.10 0.17 -0.01 -0.04 3.22 3.24 2or0B1 VAL 4 H -0.20 0.22 0.14 -0.55 8.24 7.85 2or0B1 VAL 4 HA -0.19 0.23 0.48 -0.75 4.13 3.90 2or0B1 VAL 4 HB -0.09 -0.06 0.05 -0.04 2.12 1.98 2or0B1 VAL 4 HG13 -0.03 0.02 -0.30 -0.04 0.97 0.61 2or0B1 VAL 4 HG23 -0.20 0.10 -0.03 -0.04 0.95 0.78 2or0B1 LEU 5 H -0.09 0.10 -0.19 -0.55 8.37 7.63 2or0B1 LEU 5 HA -0.08 0.09 0.37 -0.75 4.35 3.98 2or0B1 LEU 5 HB2 -0.07 0.05 0.03 -0.04 1.64 1.61 2or0B1 LEU 5 HB3 -0.07 -0.02 -0.01 -0.04 1.64 1.49 2or0B1 LEU 5 HG -0.06 -0.04 -0.11 -0.04 1.64 1.39 2or0B1 LEU 5 HD13 -0.06 0.01 -0.00 -0.04 0.93 0.84 2or0B1 LEU 5 HD23 -0.06 0.02 -0.12 -0.04 0.89 0.69 2or0B1 ASP 6 H -0.10 0.14 -0.31 -0.55 8.40 7.59 2or0B1 ASP 6 HA -0.06 0.02 0.49 -0.75 4.63 4.33 2or0B1 ASP 6 HB2 -0.09 0.26 0.11 -0.04 2.71 2.95 2or0B1 ASP 6 HB3 -0.05 0.00 -0.02 -0.04 2.70 2.59 2or0B1 ARG 7 H -0.20 0.39 -0.19 -0.55 8.46 7.91 2or0B1 ARG 7 HA -0.27 0.02 0.36 -0.75 4.34 3.69 2or0B1 ARG 7 HB2 -0.43 0.16 0.18 -0.04 1.90 1.76 2or0B1 ARG 7 HB3 -1.36 -0.05 0.01 -0.04 1.80 0.36 2or0B1 ARG 7 HG2 -0.65 -0.07 0.01 -0.04 1.67 0.92 2or0B1 ARG 7 HG3 -0.31 0.07 0.05 -0.04 1.67 1.44 2or0B1 ARG 7 HD2 -0.31 0.14 0.13 -0.04 3.22 3.14 2or0B1 ARG 7 HD3 -0.81 -0.04 0.08 -0.04 3.22 2.41 2or0B1 ILE 8 H -0.14 0.53 -0.06 -0.55 8.25 8.03 2or0B1 ILE 8 HA -0.05 0.01 0.39 -0.75 4.18 3.78 2or0B1 ILE 8 HB -0.06 0.07 0.10 -0.04 1.89 1.96 2or0B1 ILE 8 HG12 -0.07 0.14 -0.07 -0.04 1.49 1.46 2or0B1 ILE 8 HG13 -0.04 0.01 -0.11 -0.04 1.21 1.03 2or0B1 ILE 8 HG23 -0.03 -0.01 -0.24 -0.04 0.93 0.61 2or0B1 ILE 8 HD13 -0.00 -0.02 -0.07 -0.04 0.88 0.75 2or0B1 GLU 9 H -0.06 0.58 -0.29 -0.55 8.60 8.28 2or0B1 GLU 9 HA -0.03 -0.02 0.32 -0.75 4.29 3.80 2or0B1 GLU 9 HB2 -0.04 0.13 0.17 -0.04 2.09 2.30 2or0B1 GLU 9 HB3 -0.03 -0.07 0.04 -0.04 1.99 1.89 2or0B1 GLU 9 HG2 -0.03 -0.05 -0.00 -0.04 2.34 2.22 2or0B1 GLU 9 HG3 -0.04 0.07 0.00 -0.04 2.34 2.33 2or0B1 VAL 10 H -0.03 0.43 -0.30 -0.55 8.24 7.79 2or0B1 VAL 10 HA -0.01 -0.01 0.41 -0.75 4.13 3.76 2or0B1 VAL 10 HB 0.11 0.21 0.03 -0.04 2.12 2.43 2or0B1 VAL 10 HG13 0.08 -0.03 -0.37 -0.04 0.97 0.61 2or0B1 VAL 10 HG23 0.02 0.04 -0.04 -0.04 0.95 0.93 2or0B1 VAL 11 H -0.01 0.51 -0.34 -0.55 8.24 7.85 2or0B1 VAL 11 HA -0.13 0.12 0.95 -0.75 4.13 4.31 2or0B1 VAL 11 HB -0.21 -0.17 0.17 -0.04 2.12 1.87 2or0B1 VAL 11 HG13 -0.10 0.03 -0.10 -0.04 0.97 0.76 2or0B1 VAL 11 HG23 0.02 0.07 0.01 -0.04 0.95 1.01 2or0B1 ALA 12 H -0.03 0.48 -0.40 -0.55 8.40 7.90 2or0B1 ALA 12 HA -0.02 0.05 0.32 -0.75 4.34 3.95 2or0B1 ALA 12 HB3 -0.02 0.01 0.10 -0.04 1.41 1.47 2or0B1 GLU 13 H -0.03 0.19 -0.20 -0.55 8.60 8.01 2or0B1 GLU 13 HA -0.00 0.09 0.41 -0.75 4.29 4.03 2or0B1 GLU 13 HB2 -0.00 0.01 0.07 -0.04 2.09 2.12 2or0B1 GLU 13 HB3 -0.01 0.04 0.07 -0.04 1.99 2.05 2or0B1 GLU 13 HG2 -0.02 0.00 -0.15 -0.04 2.34 2.13 2or0B1 GLU 13 HG3 -0.01 0.01 -0.01 -0.04 2.34 2.29 2or0B1 GLU 14 H -0.08 0.14 -0.24 -0.55 8.60 7.88 2or0B1 GLU 14 HA -0.03 0.03 0.48 -0.75 4.29 4.02 2or0B1 GLU 14 HB2 -0.19 0.17 0.14 -0.04 2.09 2.17 2or0B1 GLU 14 HB3 -0.16 -0.02 -0.03 -0.04 1.99 1.74 2or0B1 GLU 14 HG2 -0.23 0.02 0.02 -0.04 2.34 2.11 2or0B1 GLU 14 HG3 -0.03 -0.02 0.02 -0.04 2.34 2.27 2or0B1 ILE 15 H -0.05 0.67 -0.10 -0.55 8.25 8.22 2or0B1 ILE 15 HA -0.02 -0.04 0.40 -0.75 4.18 3.77 2or0B1 ILE 15 HB -0.00 0.16 0.12 -0.04 1.89 2.13 2or0B1 ILE 15 HG12 -0.01 -0.08 -0.03 -0.04 1.49 1.33 2or0B1 ILE 15 HG13 -0.04 0.06 0.00 -0.04 1.21 1.19 2or0B1 ILE 15 HG23 0.03 -0.01 -0.20 -0.04 0.93 0.71 2or0B1 ILE 15 HD13 0.00 0.02 -0.10 -0.04 0.88 0.76 2or0B1 ARG 16 H 0.02 0.60 -0.03 -0.55 8.46 8.50 2or0B1 ARG 16 HA 0.06 0.08 0.52 -0.75 4.34 4.25 2or0B1 ARG 16 HB2 0.03 0.05 0.20 -0.04 1.90 2.14 2or0B1 ARG 16 HB3 0.06 -0.07 0.06 -0.04 1.80 1.81 2or0B1 ARG 16 HG2 0.12 0.18 0.20 -0.04 1.67 2.13 2or0B1 ARG 16 HG3 0.06 0.07 0.14 -0.04 1.67 1.89 2or0B1 ARG 16 HD2 0.06 -0.06 0.05 -0.04 3.22 3.23 2or0B1 ARG 16 HD3 0.06 0.03 0.07 -0.04 3.22 3.35 2or0B1 GLY 17 H 0.01 0.54 -0.28 -0.55 8.43 8.16 2or0B1 GLY 17 HA2 0.03 -0.00 0.36 -0.51 4.01 3.88 2or0B1 GLY 17 HA3 0.02 0.06 0.34 -0.51 4.01 3.92 2or0B1 GLN 18 H 0.02 0.49 -0.40 -0.55 8.47 8.03 2or0B1 GLN 18 HA 0.03 0.13 0.86 -0.75 4.36 4.62 2or0B1 GLN 18 HB2 0.01 0.18 0.09 -0.04 2.15 2.40 2or0B1 GLN 18 HB3 0.03 -0.23 0.14 -0.04 2.02 1.91 2or0B1 GLN 18 HG2 -0.01 0.29 -0.07 -0.04 2.40 2.58 2or0B1 GLN 18 HG3 -0.01 -0.11 -0.15 -0.04 2.39 2.07 2or0B1 GLN 18 HE21 0.05 -0.01 -0.03 -0.04 6.97 6.94 2or0B1 GLN 18 HE22 0.04 0.09 -0.13 -0.04 7.69 7.65 2or0B1 ALA 19 H 0.03 0.56 -0.09 -0.55 8.40 8.35 2or0B1 ALA 19 HA 0.02 -0.09 0.25 -0.75 4.34 3.77 2or0B1 ALA 19 HB3 0.00 0.05 0.20 -0.04 1.41 1.62 2or0B1 VAL 20 H 0.03 0.26 -0.16 -0.55 8.24 7.82 2or0B1 VAL 20 HA 0.03 0.07 0.39 -0.75 4.13 3.87 2or0B1 VAL 20 HB 0.04 0.03 0.09 -0.04 2.12 2.24 2or0B1 VAL 20 HG13 0.04 0.01 -0.07 -0.04 0.97 0.90 2or0B1 VAL 20 HG23 0.06 0.03 0.03 -0.04 0.95 1.03 2or0B1 GLN 21 H 0.03 0.20 -0.12 -0.55 8.47 8.04 2or0B1 GLN 21 HA 0.03 0.07 0.51 -0.75 4.36 4.22 2or0B1 GLN 21 HB2 0.03 0.03 0.14 -0.04 2.15 2.31 2or0B1 GLN 21 HB3 0.04 0.05 0.15 -0.04 2.02 2.22 2or0B1 GLN 21 HG2 0.04 -0.01 0.03 -0.04 2.40 2.42 2or0B1 GLN 21 HG3 0.04 -0.00 -0.07 -0.04 2.39 2.31 2or0B1 GLN 21 HE21 0.02 0.03 -0.00 -0.04 6.97 6.98 2or0B1 GLN 21 HE22 0.03 -0.01 0.02 -0.04 7.69 7.69 2or0B1 SER 22 H 0.04 0.59 0.00 -0.55 8.46 8.55 2or0B1 SER 22 HA 0.07 0.28 0.56 -0.75 4.49 4.66 2or0B1 SER 22 HB2 0.05 0.08 0.08 -0.04 3.95 4.11 2or0B1 SER 22 HB3 0.08 -0.02 -0.06 -0.04 3.93 3.88 2or0B1 GLU 23 H 0.03 0.52 -0.24 -0.55 8.60 8.36 2or0B1 GLU 23 HA 0.04 -0.17 0.33 -0.75 4.29 3.73 2or0B1 GLU 23 HB2 0.01 -0.06 0.13 -0.04 2.09 2.13 2or0B1 GLU 23 HB3 0.02 0.22 0.19 -0.04 1.99 2.38 2or0B1 GLU 23 HG2 -0.00 0.09 -0.21 -0.04 2.34 2.19 2or0B1 GLU 23 HG3 0.00 -0.20 0.03 -0.04 2.34 2.13 2or0B1 ALA 24 H 0.02 0.56 0.02 -0.55 8.40 8.45 2or0B1 ALA 24 HA -0.02 0.02 0.44 -0.75 4.34 4.03 2or0B1 ALA 24 HB3 0.00 0.00 0.13 -0.04 1.41 1.50 2or0B1 ASP 25 H 0.04 0.47 -0.30 -0.55 8.40 8.06 2or0B1 ASP 25 HA 0.03 0.07 0.44 -0.75 4.63 4.42 2or0B1 ASP 25 HB2 0.07 0.16 0.08 -0.04 2.71 2.97 2or0B1 ASP 25 HB3 0.05 -0.07 0.04 -0.04 2.70 2.68 2or0B1 CYS 26 H 0.06 0.29 -0.53 -0.55 8.50 7.77 2or0B1 CYS 26 HA 0.15 0.06 0.11 -0.75 4.58 4.14 2or0B1 CYS 26 HB2 0.11 0.09 0.14 -0.04 2.97 3.26 2or0B1 CYS 26 HB3 0.26 -0.07 0.29 -0.04 2.97 3.40 2or0B1 ARG 27 H 0.11 0.50 -0.12 -0.55 8.46 8.40 2or0B1 ARG 27 HA 0.13 0.00 0.45 -0.75 4.34 4.17 2or0B1 ARG 27 HB2 0.07 0.13 -0.21 -0.04 1.90 1.85 2or0B1 ARG 27 HB3 0.08 0.00 -0.28 -0.04 1.80 1.56 2or0B1 ARG 27 HG2 0.19 0.25 -0.24 -0.04 1.67 1.82 2or0B1 ARG 27 HG3 0.02 -0.07 -0.02 -0.04 1.67 1.56 2or0B1 ARG 27 HD2 0.02 0.00 -0.08 -0.04 3.22 3.12 2or0B1 ARG 27 HD3 0.06 -0.08 -0.15 -0.04 3.22 3.01 2or0B1 LEU 28 H 0.23 0.19 0.07 -0.55 8.37 8.32 2or0B1 LEU 28 HA 0.12 -0.10 0.52 -0.75 4.35 4.14 2or0B1 LEU 28 HB2 0.19 0.03 0.09 -0.04 1.64 1.92 2or0B1 LEU 28 HB3 0.04 -0.00 -0.04 -0.04 1.64 1.60 2or0B1 LEU 28 HG 0.16 0.12 -0.00 -0.04 1.64 1.88 2or0B1 LEU 28 HD13 0.12 0.02 -0.12 -0.04 0.93 0.91 2or0B1 LEU 28 HD23 0.09 -0.05 -0.17 -0.04 0.89 0.72 2or0B1 THR 29 H 0.09 0.01 0.21 -0.55 8.28 8.04 2or0B1 THR 29 HA 0.12 0.21 0.51 -0.75 4.39 4.48 2or0B1 THR 29 HB 0.08 0.01 0.16 -0.04 4.32 4.53 2or0B1 THR 29 HG23 0.06 0.04 0.03 -0.04 1.22 1.32 2or0B1 ASP 30 H 0.11 0.18 0.15 -0.55 8.40 8.29 2or0B1 ASP 30 HA 0.14 0.15 0.41 -0.75 4.63 4.58 2or0B1 ASP 30 HB2 0.08 -0.05 0.13 -0.04 2.71 2.83 2or0B1 ASP 30 HB3 0.06 0.10 0.02 -0.04 2.70 2.84 2or0B1 ALA 31 H 0.09 0.03 -0.13 -0.55 8.40 7.84 2or0B1 ALA 31 HA 0.23 0.23 0.42 -0.75 4.34 4.47 2or0B1 ALA 31 HB3 0.11 0.01 0.01 -0.04 1.41 1.51 2or0B1 ALA 32 H 0.04 -0.04 -0.29 -0.55 8.40 7.56 2or0B1 ALA 32 HA -0.01 0.07 0.35 -0.75 4.34 4.00 2or0B1 ALA 32 HB3 0.04 0.02 0.06 -0.04 1.41 1.49 2or0B1 ALA 33 H -0.04 0.67 -0.20 -0.55 8.40 8.28 2or0B1 ALA 33 HA 0.14 0.00 0.43 -0.75 4.34 4.16 2or0B1 ALA 33 HB3 -0.51 0.03 0.04 -0.04 1.41 0.92 2or0B1 GLY 34 H 0.04 0.60 -0.15 -0.55 8.43 8.38 2or0B1 GLY 34 HA2 0.09 -0.03 0.44 -0.51 4.01 4.00 2or0B1 GLY 34 HA3 0.19 0.32 0.38 -0.51 4.01 4.39 2or0B1 LEU 35 H 0.02 0.60 -0.17 -0.55 8.37 8.27 2or0B1 LEU 35 HA 0.16 0.04 0.47 -0.75 4.35 4.26 2or0B1 LEU 35 HB2 -0.04 0.09 0.10 -0.04 1.64 1.75 2or0B1 LEU 35 HB3 -0.01 -0.04 -0.03 -0.04 1.64 1.52 2or0B1 LEU 35 HG -0.70 0.07 -0.02 -0.04 1.64 0.95 2or0B1 LEU 35 HD13 -0.21 -0.04 -0.30 -0.04 0.93 0.34 2or0B1 LEU 35 HD23 -0.19 -0.00 0.00 -0.04 0.89 0.66 2or0B1 LEU 36 H 0.15 0.41 -0.20 -0.55 8.37 8.18 2or0B1 LEU 36 HA 0.13 0.00 0.43 -0.75 4.35 4.16 2or0B1 LEU 36 HB2 0.35 0.20 0.17 -0.04 1.64 2.32 2or0B1 LEU 36 HB3 0.18 -0.04 -0.10 -0.04 1.64 1.63 2or0B1 LEU 36 HG 0.10 0.06 0.03 -0.04 1.64 1.79 2or0B1 LEU 36 HD13 0.03 -0.02 -0.02 -0.04 0.93 0.88 2or0B1 LEU 36 HD23 0.04 -0.02 -0.07 -0.04 0.89 0.79 2or0B1 ARG 37 H 0.38 0.71 -0.01 -0.55 8.46 8.99 2or0B1 ARG 37 HA 0.60 -0.02 0.43 -0.75 4.34 4.59 2or0B1 ARG 37 HB2 0.11 0.06 0.09 -0.04 1.90 2.11 2or0B1 ARG 37 HB3 0.16 0.02 0.17 -0.04 1.80 2.12 2or0B1 ARG 37 HG2 0.19 -0.03 -0.26 -0.04 1.67 1.53 2or0B1 ARG 37 HG3 0.13 0.06 0.01 -0.04 1.67 1.83 2or0B1 ARG 37 HD2 0.00 -0.04 -0.05 -0.04 3.22 3.09 2or0B1 ARG 37 HD3 -0.18 0.04 -0.03 -0.04 3.22 3.00 2or0B1 ASP 38 H 0.28 0.73 -0.15 -0.55 8.40 8.72 2or0B1 ASP 38 HA 0.30 0.06 0.23 -0.75 4.63 4.47 2or0B1 ASP 38 HB2 0.38 0.18 -0.05 -0.04 2.71 3.18 2or0B1 ASP 38 HB3 0.42 -0.07 -0.22 -0.04 2.70 2.79 2or0B1 SER 39 H 0.26 0.42 -0.28 -0.55 8.46 8.31 2or0B1 SER 39 HA -0.05 0.04 0.52 -0.75 4.49 4.24 2or0B1 SER 39 HB2 -0.08 -0.08 0.03 -0.04 3.95 3.78 2or0B1 SER 39 HB3 0.06 0.07 0.06 -0.04 3.93 4.08 2or0B1 GLY 40 H 0.23 0.43 -0.40 -0.55 8.43 8.14 2or0B1 GLY 40 HA2 0.25 0.10 0.28 -0.51 4.01 4.13 2or0B1 GLY 40 HA3 0.34 0.17 0.71 -0.51 4.01 4.71 2or0B1 ALA 41 H 0.14 0.31 -0.07 -0.55 8.40 8.23 2or0B1 ALA 41 HA 0.08 0.02 0.20 -0.75 4.34 3.88 2or0B1 ALA 41 HB3 0.03 0.01 0.00 -0.04 1.41 1.41 2or0B1 ILE 42 H 0.13 0.17 -0.25 -0.55 8.25 7.75 2or0B1 ILE 42 HA -0.04 0.12 0.48 -0.75 4.18 3.98 2or0B1 ILE 42 HB 0.12 0.06 -0.07 -0.04 1.89 1.96 2or0B1 ILE 42 HG12 -0.14 -0.10 -0.16 -0.04 1.49 1.05 2or0B1 ILE 42 HG13 -1.24 0.04 -0.14 -0.04 1.21 -0.18 2or0B1 ILE 42 HG23 -0.51 0.02 -0.14 -0.04 0.93 0.26 2or0B1 ILE 42 HD13 -0.52 0.00 -0.21 -0.04 0.88 0.12 2or0B1 ARG 43 H 0.14 0.27 -0.44 -0.55 8.46 7.88 2or0B1 ARG 43 HA -0.04 0.20 0.63 -0.75 4.34 4.37 2or0B1 ARG 43 HB2 0.02 0.12 0.06 -0.04 1.90 2.05 2or0B1 ARG 43 HB3 -0.35 -0.04 0.10 -0.04 1.80 1.47 2or0B1 ARG 43 HG2 -0.08 0.12 -0.12 -0.04 1.67 1.54 2or0B1 ARG 43 HG3 0.09 -0.10 -0.11 -0.04 1.67 1.51 2or0B1 ARG 43 HD2 -0.32 0.35 -0.09 -0.04 3.22 3.11 2or0B1 ARG 43 HD3 -0.10 -0.00 -0.14 -0.04 3.22 2.94 2or0B1 LEU 44 H 0.16 0.34 -0.38 -0.55 8.37 7.94 2or0B1 LEU 44 HA 0.32 -0.00 0.32 -0.75 4.35 4.24 2or0B1 LEU 44 HB2 0.28 0.12 0.06 -0.04 1.64 2.06 2or0B1 LEU 44 HB3 0.23 -0.09 -0.06 -0.04 1.64 1.68 2or0B1 LEU 44 HG 0.18 0.13 0.07 -0.04 1.64 1.98 2or0B1 LEU 44 HD13 0.14 0.00 0.01 -0.04 0.93 1.05 2or0B1 LEU 44 HD23 0.09 -0.05 -0.04 -0.04 0.89 0.84 2or0B1 LEU 45 H 0.07 0.28 -0.24 -0.55 8.37 7.93 2or0B1 LEU 45 HA 0.07 0.10 0.61 -0.75 4.35 4.39 2or0B1 LEU 45 HB2 0.05 0.14 -0.03 -0.04 1.64 1.76 2or0B1 LEU 45 HB3 0.25 0.00 0.06 -0.04 1.64 1.91 2or0B1 LEU 45 HG -0.51 -0.06 -0.11 -0.04 1.64 0.92 2or0B1 LEU 45 HD13 -0.97 0.04 -0.02 -0.04 0.93 -0.06 2or0B1 LEU 45 HD23 -0.22 -0.01 -0.17 -0.04 0.89 0.45 2or0B1 GLN 46 H 0.04 0.18 -0.48 -0.55 8.47 7.66 2or0B1 GLN 46 HA -0.02 0.19 0.37 -0.75 4.36 4.15 2or0B1 GLN 46 HB2 -0.17 0.03 0.06 -0.04 2.15 2.04 2or0B1 GLN 46 HB3 -0.24 -0.02 0.07 -0.04 2.02 1.79 2or0B1 GLN 46 HG2 -0.72 0.03 -0.17 -0.04 2.40 1.49 2or0B1 GLN 46 HG3 -1.47 -0.01 0.04 -0.04 2.39 0.91 2or0B1 GLN 46 HE21 -0.64 0.32 0.16 -0.04 6.97 6.78 2or0B1 GLN 46 HE22 -0.84 0.34 0.10 -0.04 7.69 7.25 2or0B1 PRO 47 HA 0.25 0.05 0.46 -0.51 4.44 4.69 2or0B1 PRO 47 HB2 0.08 -0.12 0.02 -0.04 2.28 2.21 2or0B1 PRO 47 HB3 0.03 0.03 0.10 -0.04 2.02 2.13 2or0B1 PRO 47 HG2 0.06 0.08 0.08 -0.04 2.03 2.20 2or0B1 PRO 47 HG3 -0.41 0.12 0.09 -0.04 2.03 1.78 2or0B1 PRO 47 HD2 -0.59 0.08 0.15 -0.04 3.68 3.28 2or0B1 PRO 47 HD3 -0.03 0.32 0.20 -0.04 3.65 4.09 2or0B1 ARG 48 H 0.08 0.16 0.08 -0.55 8.46 8.22 2or0B1 ARG 48 HA -0.06 0.38 0.35 -0.75 4.34 4.25 2or0B1 ARG 48 HB2 0.05 0.07 0.04 -0.04 1.90 2.01 2or0B1 ARG 48 HB3 0.02 -0.09 0.07 -0.04 1.80 1.75 2or0B1 ARG 48 HG2 -0.00 -0.06 -0.10 -0.04 1.67 1.47 2or0B1 ARG 48 HG3 0.00 0.12 0.02 -0.04 1.67 1.77 2or0B1 ARG 48 HD2 0.04 -0.05 -0.02 -0.04 3.22 3.16 2or0B1 ARG 48 HD3 0.03 -0.05 -0.02 -0.04 3.22 3.13 2or0B1 LEU 49 H -0.06 0.06 -0.19 -0.55 8.37 7.64 2or0B1 LEU 49 HA -0.16 0.04 0.40 -0.75 4.35 3.87 2or0B1 LEU 49 HB2 -0.15 -0.03 0.07 -0.04 1.64 1.49 2or0B1 LEU 49 HB3 -0.29 0.01 -0.02 -0.04 1.64 1.30 2or0B1 LEU 49 HG -0.83 0.06 -0.22 -0.04 1.64 0.60 2or0B1 LEU 49 HD13 -0.18 -0.01 0.04 -0.04 0.93 0.74 2or0B1 LEU 49 HD23 -0.25 -0.00 -0.04 -0.04 0.89 0.56 2or0B1 TYR 50 H -0.10 0.22 -0.47 -0.55 8.29 7.38 2or0B1 TYR 50 HA -0.07 0.21 0.82 -0.75 4.56 4.76 2or0B1 TYR 50 HB2 -0.51 0.03 0.06 -0.04 3.06 2.60 2or0B1 TYR 50 HB3 -0.31 0.04 0.14 -0.04 2.98 2.81 2or0B1 TYR 50 HD2 0.12 0.07 -0.17 -0.04 7.15 7.14 2or0B1 TYR 50 HE2 0.11 -0.02 -0.13 -0.04 6.85 6.77 2or0B1 GLY 51 H -0.12 0.52 -0.45 -0.55 8.43 7.84 2or0B1 GLY 51 HA2 -0.12 -0.02 0.26 -0.51 4.01 3.62 2or0B1 GLY 51 HA3 -0.13 0.01 0.33 -0.51 4.01 3.71 2or0B1 GLY 52 H -0.22 0.28 -0.45 -0.55 8.43 7.50 2or0B1 GLY 52 HA2 -0.42 0.09 0.43 -0.51 4.01 3.60 2or0B1 GLY 52 HA3 -0.22 0.03 -0.14 -0.51 4.01 3.17 2or0B1 TYR 53 H -0.08 0.54 0.19 -0.55 8.29 8.39 2or0B1 TYR 53 HA 0.02 0.17 0.79 -0.75 4.56 4.78 2or0B1 TYR 53 HB2 0.03 -0.01 0.08 -0.04 3.06 3.12 2or0B1 TYR 53 HB3 0.02 -0.08 0.09 -0.04 2.98 2.97 2or0B1 TYR 53 HD2 0.02 -0.03 -0.17 -0.04 7.15 6.94 2or0B1 TYR 53 HE2 0.03 -0.01 -0.01 -0.04 6.85 6.82 2or0B1 GLU 54 H 0.09 0.26 -0.15 -0.55 8.60 8.25 2or0B1 GLU 54 HA 0.03 0.04 0.20 -0.75 4.29 3.80 2or0B1 GLU 54 HB2 0.06 0.06 -0.05 -0.04 2.09 2.13 2or0B1 GLU 54 HB3 -0.05 -0.08 0.10 -0.04 1.99 1.91 2or0B1 GLU 54 HG2 0.30 0.11 -0.20 -0.04 2.34 2.51 2or0B1 GLU 54 HG3 0.12 0.08 -0.24 -0.04 2.34 2.26 2or0B1 VAL 55 H 0.09 0.61 -0.03 -0.55 8.24 8.36 2or0B1 VAL 55 HA 0.05 0.08 0.41 -0.75 4.13 3.91 2or0B1 VAL 55 HB 0.05 -0.14 0.07 -0.04 2.12 2.05 2or0B1 VAL 55 HG13 0.09 0.04 -0.03 -0.04 0.97 1.03 2or0B1 VAL 55 HG23 0.11 0.04 -0.23 -0.04 0.95 0.84 2or0B1 HIS 56 H 0.06 0.06 0.16 -0.55 8.41 8.14 2or0B1 HIS 56 HA -0.22 0.19 0.55 -0.75 4.63 4.40 2or0B1 HIS 56 HB2 -0.29 0.10 0.17 -0.04 3.26 3.19 2or0B1 HIS 56 HB3 -0.16 -0.13 0.15 -0.04 3.20 3.01 2or0B1 HIS 56 HD2 -1.02 0.06 0.05 -0.04 6.97 6.01 2or0B1 HIS 56 HE1 -0.11 0.01 -0.05 -0.04 7.75 7.56 2or0B1 PRO 57 HA 0.01 0.12 0.40 -0.51 4.44 4.46 2or0B1 PRO 57 HB2 -0.09 -0.06 -0.05 -0.04 2.28 2.04 2or0B1 PRO 57 HB3 -0.09 0.09 0.05 -0.04 2.02 2.03 2or0B1 PRO 57 HG2 -0.10 0.09 0.05 -0.04 2.03 2.03 2or0B1 PRO 57 HG3 -0.11 0.17 0.07 -0.04 2.03 2.12 2or0B1 PRO 57 HD2 -1.47 0.03 0.19 -0.04 3.68 2.39 2or0B1 PRO 57 HD3 -0.26 0.23 0.20 -0.04 3.65 3.78 2or0B1 ARG 58 H 0.67 0.12 -0.28 -0.55 8.46 8.41 2or0B1 ARG 58 HA 0.04 0.09 0.44 -0.75 4.34 4.17 2or0B1 ARG 58 HB2 0.02 0.04 0.05 -0.04 1.90 1.98 2or0B1 ARG 58 HB3 -0.08 -0.04 0.05 -0.04 1.80 1.68 2or0B1 ARG 58 HG2 -0.06 0.00 -0.33 -0.04 1.67 1.25 2or0B1 ARG 58 HG3 -0.04 0.01 -0.03 -0.04 1.67 1.57 2or0B1 ARG 58 HD2 -0.18 -0.00 -0.04 -0.04 3.22 2.96 2or0B1 ARG 58 HD3 -0.09 0.01 -0.07 -0.04 3.22 3.03 2or0B1 GLU 59 H 0.07 0.15 -0.18 -0.55 8.60 8.08 2or0B1 GLU 59 HA -0.03 0.01 0.28 -0.75 4.29 3.80 2or0B1 GLU 59 HB2 -0.02 -0.04 0.08 -0.04 2.09 2.07 2or0B1 GLU 59 HB3 0.04 0.14 0.04 -0.04 1.99 2.17 2or0B1 GLU 59 HG2 0.01 0.04 -0.24 -0.04 2.34 2.11 2or0B1 GLU 59 HG3 -0.03 -0.06 0.03 -0.04 2.34 2.24 2or0B1 PHE 60 H 0.17 0.36 -0.41 -0.55 8.34 7.91 2or0B1 PHE 60 HA -0.04 0.01 0.34 -0.75 4.62 4.18 2or0B1 PHE 60 HB2 -0.03 0.02 -0.09 -0.04 3.15 3.00 2or0B1 PHE 60 HB3 -0.07 0.11 0.06 -0.04 3.06 3.12 2or0B1 PHE 60 HD2 -0.08 -0.03 -0.11 -0.04 7.28 7.02 2or0B1 PHE 60 HE2 -0.13 -0.01 -0.12 -0.04 7.38 7.07 2or0B1 PHE 60 HZ -0.16 0.10 -0.09 -0.04 7.32 7.13 2or0B1 ALA 61 H 0.03 0.58 -0.07 -0.55 8.40 8.40 2or0B1 ALA 61 HA -0.41 0.02 0.32 -0.75 4.34 3.52 2or0B1 ALA 61 HB3 -0.07 -0.00 0.06 -0.04 1.41 1.36 2or0B1 GLU 62 H -0.08 0.64 -0.13 -0.55 8.60 8.48 2or0B1 GLU 62 HA -0.09 0.01 0.35 -0.75 4.29 3.80 2or0B1 GLU 62 HB2 -0.06 0.02 0.06 -0.04 2.09 2.06 2or0B1 GLU 62 HB3 -0.07 -0.06 -0.02 -0.04 1.99 1.81 2or0B1 GLU 62 HG2 -0.06 -0.02 -0.02 -0.04 2.34 2.20 2or0B1 GLU 62 HG3 -0.06 0.07 0.00 -0.04 2.34 2.31 2or0B1 THR 63 H -0.13 0.52 -0.24 -0.55 8.28 7.89 2or0B1 THR 63 HA -0.09 -0.04 0.45 -0.75 4.39 3.96 2or0B1 THR 63 HB -0.12 0.12 0.09 -0.04 4.32 4.37 2or0B1 THR 63 HG23 -0.06 -0.05 -0.16 -0.04 1.22 0.91 2or0B1 VAL 64 H -0.37 0.67 -0.08 -0.55 8.24 7.90 2or0B1 VAL 64 HA -0.20 -0.05 0.37 -0.75 4.13 3.49 2or0B1 VAL 64 HB -0.43 0.17 0.09 -0.04 2.12 1.92 2or0B1 VAL 64 HG13 -0.23 0.04 0.02 -0.04 0.97 0.75 2or0B1 VAL 64 HG23 -0.90 0.04 -0.09 -0.04 0.95 -0.04 2or0B1 GLY 66 HA2 -0.03 -0.11 0.30 -0.51 4.01 3.66 2or0B1 GLY 66 HA3 -0.05 0.01 0.21 -0.51 4.01 3.67 2or0B1 VAL 67 H -0.05 0.70 -0.83 -0.55 8.24 7.51 2or0B1 VAL 67 HA -0.00 0.01 0.41 -0.75 4.13 3.79 2or0B1 VAL 67 HB -0.04 0.13 0.10 -0.04 2.12 2.27 2or0B1 VAL 67 HG13 0.01 -0.03 -0.30 -0.04 0.97 0.61 2or0B1 VAL 67 HG23 -0.04 0.06 -0.06 -0.04 0.95 0.87 2or0B1 ALA 68 H -0.00 0.85 0.32 -0.55 8.40 9.02 2or0B1 ALA 68 HA 0.09 -0.01 0.35 -0.75 4.34 4.01 2or0B1 ALA 68 HB3 0.05 0.01 -0.01 -0.04 1.41 1.43 2or0B1 ALA 69 H 0.05 0.23 -0.49 -0.55 8.40 7.63 2or0B1 ALA 69 HA 0.10 0.05 0.44 -0.75 4.34 4.18 2or0B1 ALA 69 HB3 -0.03 0.03 -0.01 -0.04 1.41 1.37 2or0B1 LEU 70 H 0.10 0.35 -0.46 -0.55 8.37 7.81 2or0B1 LEU 70 HA 0.15 0.12 0.81 -0.75 4.35 4.68 2or0B1 LEU 70 HB2 0.06 0.11 0.08 -0.04 1.64 1.85 2or0B1 LEU 70 HB3 0.06 -0.10 0.02 -0.04 1.64 1.58 2or0B1 LEU 70 HG 0.02 0.19 0.00 -0.04 1.64 1.82 2or0B1 LEU 70 HD13 0.00 -0.03 -0.06 -0.04 0.93 0.80 2or0B1 LEU 70 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 2or0B1 ASP 71 H 0.13 0.54 -0.07 -0.55 8.40 8.45 2or0B1 ASP 71 HA -0.07 0.07 0.47 -0.75 4.63 4.34 2or0B1 ASP 71 HB2 0.03 0.23 -0.06 -0.04 2.71 2.87 2or0B1 ASP 71 HB3 0.04 -0.00 0.00 -0.04 2.70 2.70 2or0B1 GLY 72 H -0.38 0.18 0.07 -0.55 8.43 7.76 2or0B1 GLY 72 HA2 0.05 0.22 0.46 -0.51 4.01 4.23 2or0B1 GLY 72 HA3 -0.12 0.03 0.33 -0.51 4.01 3.74 2or0B1 ALA 73 H -0.04 0.08 -0.16 -0.55 8.40 7.74 2or0B1 ALA 73 HA 0.10 0.09 0.23 -0.75 4.34 4.01 2or0B1 ALA 73 HB3 0.06 0.00 -0.21 -0.04 1.41 1.22 2or0B1 SER 74 H 0.05 0.07 -0.28 -0.55 8.46 7.76 2or0B1 SER 74 HA 0.07 0.05 0.34 -0.75 4.49 4.19 2or0B1 SER 74 HB2 0.04 0.16 0.02 -0.04 3.95 4.13 2or0B1 SER 74 HB3 0.04 0.06 -0.10 -0.04 3.93 3.89 2or0B1 GLY 75 H 0.07 0.55 -0.22 -0.55 8.43 8.28 2or0B1 GLY 75 HA2 -0.00 0.06 0.38 -0.51 4.01 3.94 2or0B1 GLY 75 HA3 0.06 0.05 0.26 -0.51 4.01 3.86 2or0B1 TRP 76 H 0.26 0.56 -0.15 -0.55 7.97 8.10 2or0B1 TRP 76 HA -0.03 0.07 0.42 -0.75 4.62 4.32 2or0B1 TRP 76 HB2 0.03 0.03 0.08 -0.04 3.23 3.33 2or0B1 TRP 76 HB3 0.04 0.04 0.14 -0.04 3.23 3.41 2or0B1 TRP 76 HD1 0.09 -0.03 -0.18 -0.04 7.22 7.06 2or0B1 TRP 76 HE1 0.38 0.01 -0.05 -0.04 10.20 10.50 2or0B1 TRP 76 HE3 0.01 -0.02 -0.03 -0.04 7.59 7.50 2or0B1 TRP 76 HZ2 -0.06 -0.00 0.01 -0.04 7.44 7.34 2or0B1 TRP 76 HZ3 0.04 0.05 0.01 -0.04 7.13 7.19 2or0B1 TRP 76 HH2 -0.02 0.12 0.07 -0.04 7.19 7.32 2or0B1 VAL 77 H 0.22 0.64 -0.05 -0.55 8.24 8.50 2or0B1 VAL 77 HA 0.03 -0.00 0.40 -0.75 4.13 3.81 2or0B1 VAL 77 HB 0.06 0.06 0.14 -0.04 2.12 2.34 2or0B1 VAL 77 HG13 -0.10 0.01 -0.13 -0.04 0.97 0.71 2or0B1 VAL 77 HG23 0.18 -0.00 -0.01 -0.04 0.95 1.08 2or0B1 THR 78 H -0.05 0.58 -0.26 -0.55 8.28 8.00 2or0B1 THR 78 HA -0.17 -0.02 0.27 -0.75 4.39 3.71 2or0B1 THR 78 HB -0.10 0.13 0.13 -0.04 4.32 4.44 2or0B1 THR 78 HG23 -0.09 -0.01 -0.17 -0.04 1.22 0.90 2or0B1 GLY 79 H -0.18 0.47 -0.23 -0.55 8.43 7.94 2or0B1 GLY 79 HA2 -0.15 0.01 0.34 -0.51 4.01 3.69 2or0B1 GLY 79 HA3 -0.29 0.18 0.21 -0.51 4.01 3.60 2or0B1 ILE 80 H -0.29 0.34 -0.36 -0.55 8.25 7.39 2or0B1 ILE 80 HA -0.27 0.16 0.79 -0.75 4.18 4.11 2or0B1 ILE 80 HB -0.27 0.03 0.15 -0.04 1.89 1.76 2or0B1 ILE 80 HG12 -0.55 0.02 -0.06 -0.04 1.49 0.85 2or0B1 ILE 80 HG13 -1.10 0.09 -0.07 -0.04 1.21 0.08 2or0B1 ILE 80 HG23 -0.04 -0.00 -0.11 -0.04 0.93 0.73 2or0B1 ILE 80 HD13 -0.32 -0.03 -0.00 -0.04 0.88 0.48 2or0B1 VAL 81 H -0.22 0.49 0.20 -0.55 8.24 8.16 2or0B1 VAL 81 HA -0.28 0.08 0.44 -0.75 4.13 3.61 2or0B1 VAL 81 HB -0.35 0.08 0.08 -0.04 2.12 1.89 2or0B1 VAL 81 HG13 -0.39 0.00 -0.04 -0.04 0.97 0.50 2or0B1 VAL 81 HG23 0.04 -0.02 0.04 -0.04 0.95 0.97 2or0B1 GLY 82 H -0.18 0.28 -0.31 -0.55 8.43 7.67 2or0B1 GLY 82 HA2 -0.06 0.06 0.43 -0.51 4.01 3.94 2or0B1 GLY 82 HA3 0.07 0.23 0.31 -0.51 4.01 4.10 2or0B1 VAL 83 H -0.17 0.31 -0.61 -0.55 8.24 7.22 2or0B1 VAL 83 HA -0.11 0.06 0.78 -0.75 4.13 4.11 2or0B1 VAL 83 HB -0.08 0.19 0.15 -0.04 2.12 2.33 2or0B1 VAL 83 HG13 0.16 -0.02 -0.03 -0.04 0.97 1.04 2or0B1 VAL 83 HG23 -0.17 -0.03 0.03 -0.04 0.95 0.75 2or0B1 HIS 84 H -0.21 0.34 -0.16 -0.55 8.41 7.83 2or0B1 HIS 84 HA 0.25 -0.00 0.41 -0.75 4.63 4.53 2or0B1 HIS 84 HB2 0.16 0.15 0.12 -0.04 3.26 3.65 2or0B1 HIS 84 HB3 0.31 -0.05 0.01 -0.04 3.20 3.43 2or0B1 HIS 84 HD2 0.07 -0.07 -0.10 -0.04 6.97 6.83 2or0B1 HIS 84 HE1 -0.05 -0.16 -0.30 -0.04 7.75 7.20 2or0B1 PRO 85 HA 0.68 0.02 0.39 -0.51 4.44 5.02 2or0B1 PRO 85 HB2 0.22 -0.02 -0.30 -0.04 2.28 2.14 2or0B1 PRO 85 HB3 0.28 -0.01 0.01 -0.04 2.02 2.25 2or0B1 PRO 85 HG2 0.17 0.28 0.07 -0.04 2.03 2.52 2or0B1 PRO 85 HG3 0.47 0.04 0.01 -0.04 2.03 2.51 2or0B1 PRO 85 HD2 0.15 0.17 -0.50 -0.04 3.68 3.46 2or0B1 PRO 85 HD3 0.21 0.29 0.11 -0.04 3.65 4.22 2or0B1 TRP 86 H 0.39 0.27 -0.52 -0.55 7.97 7.56 2or0B1 TRP 86 HA 0.41 0.16 0.46 -0.75 4.62 4.89 2or0B1 TRP 86 HB2 0.01 -0.06 0.06 -0.04 3.23 3.19 2or0B1 TRP 86 HB3 0.05 0.18 0.12 -0.04 3.23 3.54 2or0B1 TRP 86 HD1 0.06 -0.05 -0.07 -0.04 7.22 7.12 2or0B1 TRP 86 HE1 0.10 0.65 0.01 -0.04 10.20 10.92 2or0B1 TRP 86 HE3 0.15 0.02 -0.12 -0.04 7.59 7.60 2or0B1 TRP 86 HZ2 0.15 -0.01 -0.12 -0.04 7.44 7.42 2or0B1 TRP 86 HZ3 0.46 -0.05 -0.01 -0.04 7.13 7.49 2or0B1 TRP 86 HH2 0.26 -0.12 -0.17 -0.04 7.19 7.11 2or0B1 GLU 87 H 0.34 0.35 -0.09 -0.55 8.60 8.65 2or0B1 GLU 87 HA -1.09 0.12 0.56 -0.75 4.29 3.13 2or0B1 GLU 87 HB2 0.23 0.01 0.06 -0.04 2.09 2.35 2or0B1 GLU 87 HB3 0.02 0.08 0.08 -0.04 1.99 2.12 2or0B1 GLU 87 HG2 -0.27 -0.02 -0.28 -0.04 2.34 1.73 2or0B1 GLU 87 HG3 -0.65 -0.02 -0.00 -0.04 2.34 1.63 2or0B1 LEU 88 H 0.13 0.60 -0.11 -0.55 8.37 8.44 2or0B1 LEU 88 HA -0.16 -0.03 0.26 -0.75 4.35 3.67 2or0B1 LEU 88 HB2 -0.11 0.09 -0.00 -0.04 1.64 1.58 2or0B1 LEU 88 HB3 -0.11 0.06 0.00 -0.04 1.64 1.55 2or0B1 LEU 88 HG -0.58 -0.06 -0.10 -0.04 1.64 0.86 2or0B1 LEU 88 HD13 -0.65 -0.01 -0.13 -0.04 0.93 0.10 2or0B1 LEU 88 HD23 -1.72 0.01 -0.12 -0.04 0.89 -0.99 2or0B1 ALA 89 H -0.15 0.38 -0.56 -0.55 8.40 7.51 2or0B1 ALA 89 HA -0.13 -0.06 0.38 -0.75 4.34 3.78 2or0B1 ALA 89 HB3 -0.89 0.06 0.08 -0.04 1.41 0.62 2or0B1 PHE 90 H -0.68 0.44 -0.36 -0.55 8.34 7.18 2or0B1 PHE 90 HA -0.15 0.18 0.82 -0.75 4.62 4.72 2or0B1 PHE 90 HB2 -0.12 -0.06 0.15 -0.04 3.15 3.08 2or0B1 PHE 90 HB3 -0.20 0.00 0.05 -0.04 3.06 2.88 2or0B1 PHE 90 HD2 -0.31 -0.03 -0.08 -0.04 7.28 6.82 2or0B1 PHE 90 HE2 -0.99 -0.06 -0.05 -0.04 7.38 6.24 2or0B1 PHE 90 HZ -0.11 -0.06 0.00 -0.04 7.32 7.12 2or0B1 ALA 91 H -0.25 0.38 -0.22 -0.55 8.40 7.76 2or0B1 ALA 91 HA -0.04 0.07 0.70 -0.75 4.34 4.31 2or0B1 ALA 91 HB3 -0.16 0.01 0.05 -0.04 1.41 1.26 2or0B1 ASP 92 H -0.03 0.18 0.14 -0.55 8.40 8.14 2or0B1 ASP 92 HA -0.00 0.15 0.50 -0.75 4.63 4.52 2or0B1 ASP 92 HB2 0.06 0.12 0.27 -0.04 2.71 3.12 2or0B1 ASP 92 HB3 0.09 -0.01 0.23 -0.04 2.70 2.97 2or0B1 PRO 93 HA -0.00 0.14 0.38 -0.51 4.44 4.45 2or0B1 PRO 93 HB2 -0.01 -0.05 0.04 -0.04 2.28 2.22 2or0B1 PRO 93 HB3 0.03 0.03 0.09 -0.04 2.02 2.13 2or0B1 PRO 93 HG2 -0.00 0.01 0.10 -0.04 2.03 2.11 2or0B1 PRO 93 HG3 0.01 0.16 0.12 -0.04 2.03 2.28 2or0B1 PRO 93 HD2 -0.01 0.00 0.24 -0.04 3.68 3.87 2or0B1 PRO 93 HD3 -0.00 0.32 0.26 -0.04 3.65 4.18 2or0B1 GLN 94 H -0.05 0.11 -0.33 -0.55 8.47 7.66 2or0B1 GLN 94 HA -0.07 0.06 0.36 -0.75 4.36 3.96 2or0B1 GLN 94 HB2 -0.21 -0.01 0.07 -0.04 2.15 1.95 2or0B1 GLN 94 HB3 -0.23 0.05 -0.04 -0.04 2.02 1.75 2or0B1 GLN 94 HG2 -0.18 0.01 -0.04 -0.04 2.40 2.15 2or0B1 GLN 94 HG3 -0.18 -0.00 0.02 -0.04 2.39 2.19 2or0B1 GLN 94 HE21 -0.37 -0.01 -0.02 -0.04 6.97 6.53 2or0B1 GLN 94 HE22 -0.20 0.01 -0.03 -0.04 7.69 7.43 2or0B1 VAL 95 H -0.01 0.37 -0.17 -0.55 8.24 7.89 2or0B1 VAL 95 HA -0.15 0.03 0.51 -0.75 4.13 3.77 2or0B1 VAL 95 HB -0.04 -0.04 -0.00 -0.04 2.12 2.00 2or0B1 VAL 95 HG13 -0.24 0.06 0.01 -0.04 0.97 0.76 2or0B1 VAL 95 HG23 -0.51 0.00 -0.03 -0.04 0.95 0.37 2or0B1 GLN 96 H -0.23 0.34 -0.29 -0.55 8.47 7.75 2or0B1 GLN 96 HA -0.80 0.07 0.37 -0.75 4.36 3.25 2or0B1 GLN 96 HB2 -0.07 0.10 0.07 -0.04 2.15 2.21 2or0B1 GLN 96 HB3 -0.19 -0.05 -0.06 -0.04 2.02 1.69 2or0B1 GLN 96 HG2 -0.31 0.02 -0.14 -0.04 2.40 1.92 2or0B1 GLN 96 HG3 -0.17 0.08 -0.22 -0.04 2.39 2.03 2or0B1 GLN 96 HE21 -0.03 0.10 -0.03 -0.04 6.97 6.98 2or0B1 GLN 96 HE22 -0.06 0.24 -0.29 -0.04 7.69 7.54 2or0B1 GLU 97 H -0.14 0.47 -0.22 -0.55 8.60 8.17 2or0B1 GLU 97 HA -0.02 0.01 0.42 -0.75 4.29 3.95 2or0B1 GLU 97 HB2 0.10 0.04 0.08 -0.04 2.09 2.27 2or0B1 GLU 97 HB3 -0.02 0.13 0.15 -0.04 1.99 2.21 2or0B1 GLU 97 HG2 0.05 -0.04 -0.02 -0.04 2.34 2.29 2or0B1 GLU 97 HG3 0.04 -0.01 -0.13 -0.04 2.34 2.20 2or0B1 GLU 98 H -0.19 0.41 -0.19 -0.55 8.60 8.08 2or0B1 GLU 98 HA -0.02 -0.03 0.32 -0.75 4.29 3.81 2or0B1 GLU 98 HB2 -0.33 0.11 0.13 -0.04 2.09 1.95 2or0B1 GLU 98 HB3 0.04 -0.03 -0.04 -0.04 1.99 1.93 2or0B1 GLU 98 HG2 0.11 -0.07 0.01 -0.04 2.34 2.35 2or0B1 GLU 98 HG3 0.01 0.15 0.06 -0.04 2.34 2.52 2or0B1 ILE 99 H -0.66 0.42 -0.35 -0.55 8.25 7.11 2or0B1 ILE 99 HA -0.70 0.04 0.48 -0.75 4.18 3.25 2or0B1 ILE 99 HB -1.33 0.08 0.07 -0.04 1.89 0.67 2or0B1 ILE 99 HG12 -3.29 -0.05 -0.13 -0.04 1.49 -2.02 2or0B1 ILE 99 HG13 -1.78 -0.00 -0.08 -0.04 1.21 -0.70 2or0B1 ILE 99 HG23 -1.05 -0.01 -0.20 -0.04 0.93 -0.37 2or0B1 ILE 99 HD13 -1.16 -0.01 -0.16 -0.04 0.88 -0.48 2or0B1 TRP 100 H -0.38 0.51 -0.04 -0.55 7.97 7.52 2or0B1 TRP 100 HA -0.08 0.33 0.66 -0.75 4.62 4.77 2or0B1 TRP 100 HB2 -0.81 0.08 -0.01 -0.04 3.23 2.45 2or0B1 TRP 100 HB3 -0.07 -0.04 0.02 -0.04 3.23 3.10 2or0B1 TRP 100 HD1 -0.02 0.04 -0.06 -0.04 7.22 7.14 2or0B1 TRP 100 HE1 0.03 0.11 -0.02 -0.04 10.20 10.27 2or0B1 TRP 100 HE3 -0.96 -0.03 -0.05 -0.04 7.59 6.51 2or0B1 TRP 100 HZ2 -0.01 -0.05 -0.01 -0.04 7.44 7.32 2or0B1 TRP 100 HZ3 -0.17 -0.02 -0.08 -0.04 7.13 6.82 2or0B1 TRP 100 HH2 -0.09 0.14 0.05 -0.04 7.19 7.25 2or0B1 GLY 101 H 0.01 0.48 -0.05 -0.55 8.43 8.33 2or0B1 GLY 101 HA2 0.33 -0.00 0.33 -0.51 4.01 4.15 2or0B1 GLY 101 HA3 0.14 0.07 0.33 -0.51 4.01 4.04 2or0B1 GLU 102 H 0.10 0.15 -0.21 -0.55 8.60 8.09 2or0B1 GLU 102 HA 0.08 0.09 0.50 -0.75 4.29 4.21 2or0B1 GLU 102 HB2 0.07 -0.02 0.02 -0.04 2.09 2.12 2or0B1 GLU 102 HB3 0.09 0.05 -0.00 -0.04 1.99 2.08 2or0B1 GLU 102 HG2 0.06 0.00 -0.12 -0.04 2.34 2.24 2or0B1 GLU 102 HG3 0.05 -0.03 0.02 -0.04 2.34 2.34 2or0B1 ASP 103 H 0.13 0.19 -0.30 -0.55 8.40 7.88 2or0B1 ASP 103 HA 0.10 0.10 0.72 -0.75 4.63 4.79 2or0B1 ASP 103 HB2 0.08 0.01 -0.16 -0.04 2.71 2.60 2or0B1 ASP 103 HB3 0.11 0.06 0.09 -0.04 2.70 2.93 2or0B1 ASN 104 H 0.11 0.16 0.00 -0.55 8.53 8.26 2or0B1 ASN 104 HA 0.16 0.15 0.51 -0.75 4.76 4.83 2or0B1 ASN 104 HB2 0.04 -0.13 0.02 -0.04 2.88 2.77 2or0B1 ASN 104 HB3 -0.06 0.12 0.04 -0.04 2.79 2.85 2or0B1 ASN 104 HD21 0.21 -0.06 -0.06 -0.04 7.03 7.08 2or0B1 ASN 104 HD22 0.22 0.29 0.01 -0.04 7.74 8.21 2or0B1 ASP 105 H 0.13 -0.04 -0.49 -0.55 8.40 7.45 2or0B1 ASP 105 HA 0.26 0.22 0.59 -0.75 4.63 4.94 2or0B1 ASP 105 HB2 0.06 -0.06 -0.02 -0.04 2.71 2.65 2or0B1 ASP 105 HB3 0.03 -0.03 0.10 -0.04 2.70 2.76 2or0B1 THR 106 H 0.30 0.41 -0.43 -0.55 8.28 8.01 2or0B1 THR 106 HA 0.13 -0.04 0.61 -0.75 4.39 4.33 2or0B1 THR 106 HB 0.23 0.13 0.09 -0.04 4.32 4.74 2or0B1 THR 106 HG23 0.26 -0.03 -0.01 -0.04 1.22 1.40 2or0B1 TRP 107 H 0.31 0.10 0.17 -0.55 7.97 7.99 2or0B1 TRP 107 HA 0.22 0.28 0.66 -0.75 4.62 5.03 2or0B1 TRP 107 HB2 0.17 0.11 0.18 -0.04 3.23 3.65 2or0B1 TRP 107 HB3 0.18 0.03 0.04 -0.04 3.23 3.43 2or0B1 TRP 107 HD1 0.19 0.15 -0.72 -0.04 7.22 6.80 2or0B1 TRP 107 HE1 0.12 -0.07 -0.11 -0.04 10.20 10.09 2or0B1 TRP 107 HE3 0.16 0.07 -0.12 -0.04 7.59 7.66 2or0B1 TRP 107 HZ2 0.08 -0.10 -0.08 -0.04 7.44 7.30 2or0B1 TRP 107 HZ3 -0.01 -0.10 -0.01 -0.04 7.13 6.97 2or0B1 TRP 107 HH2 -0.00 -0.03 0.05 -0.04 7.19 7.17 2or0B1 ALA 109 HA 0.17 -0.07 0.17 -0.75 4.34 3.86 2or0B1 ALA 109 HB3 0.03 -0.03 -0.01 -0.04 1.41 1.35 2or0B1 SER 110 H 0.01 0.00 0.03 -0.55 8.46 7.95 2or0B1 SER 110 HA -0.42 0.55 0.69 -0.75 4.49 4.55 2or0B1 SER 110 HB2 0.01 -0.07 0.04 -0.04 3.95 3.89 2or0B1 SER 110 HB3 -0.20 -0.30 0.26 -0.04 3.93 3.65 2or0B1 PRO 111 HA -0.08 0.00 0.41 -0.51 4.44 4.27 2or0B1 PRO 111 HB2 0.15 -0.25 0.15 -0.04 2.28 2.29 2or0B1 PRO 111 HB3 0.15 0.14 0.18 -0.04 2.02 2.45 2or0B1 PRO 111 HG2 0.37 0.02 0.12 -0.04 2.03 2.50 2or0B1 PRO 111 HG3 0.23 0.50 0.17 -0.04 2.03 2.90 2or0B1 PRO 111 HD2 -0.11 0.05 -0.03 -0.04 3.68 3.55 2or0B1 PRO 111 HD3 0.05 0.10 0.39 -0.04 3.65 4.15 2or0B1 TYR 112 H 0.03 0.11 0.16 -0.55 8.29 8.04 2or0B1 TYR 112 HA -0.22 0.15 0.54 -0.75 4.56 4.28 2or0B1 TYR 112 HB2 -0.32 -0.04 0.06 -0.04 3.06 2.72 2or0B1 TYR 112 HB3 -0.29 0.02 0.05 -0.04 2.98 2.71 2or0B1 TYR 112 HD2 -1.12 -0.03 -0.05 -0.04 7.15 5.91 2or0B1 TYR 112 HE2 -0.82 0.01 -0.07 -0.04 6.85 5.93 2or0B1 ALA 113 H 0.18 -0.05 -0.19 -0.55 8.40 7.79 2or0B1 ALA 113 HA 0.16 0.09 0.45 -0.75 4.34 4.28 2or0B1 ALA 113 HB3 0.15 -0.00 0.10 -0.04 1.41 1.62 2or0B1 PRO 114 HA 0.25 0.17 -0.28 -0.51 4.44 4.07 2or0B1 PRO 114 HB2 0.06 0.07 0.09 -0.04 2.28 2.45 2or0B1 PRO 114 HB3 0.11 -0.00 0.05 -0.04 2.02 2.13 2or0B1 PRO 114 HG2 0.05 0.01 0.10 -0.04 2.03 2.14 2or0B1 PRO 114 HG3 0.07 0.01 0.08 -0.04 2.03 2.14 2or0B1 PRO 114 HD2 0.10 0.00 0.19 -0.04 3.68 3.93 2or0B1 PRO 114 HD3 0.13 0.19 0.23 -0.04 3.65 4.16 2or0B1 GLY 116 HA2 -0.44 -0.13 0.48 -0.51 4.01 3.41 2or0B1 GLY 116 HA3 -0.43 -0.05 0.26 -0.51 4.01 3.27 2or0B1 VAL 117 H -0.01 0.73 0.42 -0.55 8.24 8.83 2or0B1 VAL 117 HA 0.03 0.24 1.06 -0.75 4.13 4.70 2or0B1 VAL 117 HB 0.02 -0.10 0.16 -0.04 2.12 2.16 2or0B1 VAL 117 HG13 0.03 0.02 -0.00 -0.04 0.97 0.98 2or0B1 VAL 117 HG23 -0.03 0.02 -0.03 -0.04 0.95 0.87 2or0B1 ALA 118 H 0.04 0.29 0.16 -0.55 8.40 8.34 2or0B1 ALA 118 HA 0.11 0.26 0.86 -0.75 4.34 4.82 2or0B1 ALA 118 HB3 -0.08 0.02 -0.15 -0.04 1.41 1.17 2or0B1 THR 119 H 0.16 0.72 0.28 -0.55 8.28 8.88 2or0B1 THR 119 HA 0.13 0.16 0.88 -0.75 4.39 4.81 2or0B1 THR 119 HB 0.09 -0.08 0.15 -0.04 4.32 4.45 2or0B1 THR 119 HG23 0.06 0.02 -0.04 -0.04 1.22 1.22 2or0B1 PRO 120 HA -0.28 0.25 0.63 -0.51 4.44 4.53 2or0B1 PRO 120 HB2 0.00 -0.07 0.12 -0.04 2.28 2.29 2or0B1 PRO 120 HB3 -0.09 0.03 0.09 -0.04 2.02 2.02 2or0B1 PRO 120 HG2 0.10 0.01 0.07 -0.04 2.03 2.17 2or0B1 PRO 120 HG3 0.28 0.10 0.04 -0.04 2.03 2.41 2or0B1 PRO 120 HD2 0.09 0.02 0.23 -0.04 3.68 3.97 2or0B1 PRO 120 HD3 0.18 0.31 0.31 -0.04 3.65 4.41 2or0B1 VAL 121 H -0.13 0.63 0.25 -0.55 8.24 8.45 2or0B1 VAL 121 HA -0.01 0.11 0.59 -0.75 4.13 4.07 2or0B1 VAL 121 HB 0.02 -0.11 0.07 -0.04 2.12 2.05 2or0B1 VAL 121 HG13 0.05 0.04 -0.18 -0.04 0.97 0.84 2or0B1 VAL 121 HG23 0.20 0.03 -0.45 -0.04 0.95 0.68 2or0B1 ASP 122 H -0.01 0.12 0.07 -0.55 8.40 8.03 2or0B1 ASP 122 HA -0.01 0.03 0.54 -0.75 4.63 4.43 2or0B1 ASP 122 HB2 -0.04 0.01 0.13 -0.04 2.71 2.77 2or0B1 ASP 122 HB3 -0.02 0.02 0.02 -0.04 2.70 2.69 2or0B1 GLY 123 H 0.01 0.14 0.23 -0.55 8.43 8.26 2or0B1 GLY 123 HA2 0.07 -0.01 0.37 -0.51 4.01 3.93 2or0B1 GLY 123 HA3 0.16 0.08 0.43 -0.51 4.01 4.17 2or0B1 GLY 124 H -0.03 0.44 -0.30 -0.55 8.43 8.00 2or0B1 GLY 124 HA2 -0.23 -0.03 0.25 -0.51 4.01 3.48 2or0B1 GLY 124 HA3 -0.14 0.22 0.78 -0.51 4.01 4.35 2or0B1 TYR 125 H -0.11 0.62 0.23 -0.55 8.29 8.47 2or0B1 TYR 125 HA 0.06 0.26 0.80 -0.75 4.56 4.93 2or0B1 TYR 125 HB2 -0.05 0.02 -0.15 -0.04 3.06 2.84 2or0B1 TYR 125 HB3 0.02 -0.05 -0.25 -0.04 2.98 2.66 2or0B1 TYR 125 HD2 -0.03 0.03 -0.43 -0.04 7.15 6.68 2or0B1 TYR 125 HE2 -0.00 0.01 -0.13 -0.04 6.85 6.68 2or0B1 VAL 126 H 0.18 0.54 0.26 -0.55 8.24 8.67 2or0B1 VAL 126 HA 0.16 0.29 0.83 -0.75 4.13 4.66 2or0B1 VAL 126 HB 0.11 -0.03 0.10 -0.04 2.12 2.27 2or0B1 VAL 126 HG13 0.10 0.00 -0.24 -0.04 0.97 0.79 2or0B1 VAL 126 HG23 0.17 -0.01 -0.15 -0.04 0.95 0.91 2or0B1 LEU 127 H 0.10 0.59 0.22 -0.55 8.37 8.74 2or0B1 LEU 127 HA 0.13 0.35 1.06 -0.75 4.35 5.13 2or0B1 LEU 127 HB2 0.08 -0.02 -0.21 -0.04 1.64 1.44 2or0B1 LEU 127 HB3 0.09 -0.04 -0.01 -0.04 1.64 1.64 2or0B1 LEU 127 HG 0.36 -0.02 -0.37 -0.04 1.64 1.56 2or0B1 LEU 127 HD13 0.22 0.06 -0.39 -0.04 0.93 0.78 2or0B1 LEU 127 HD23 -0.02 0.01 -0.27 -0.04 0.89 0.56 2or0B1 LYS 128 H 0.13 0.77 0.40 -0.55 8.42 9.16 2or0B1 LYS 128 HA 0.13 0.22 0.89 -0.75 4.32 4.81 2or0B1 LYS 128 HB2 0.07 -0.06 -0.11 -0.04 1.87 1.73 2or0B1 LYS 128 HB3 0.04 0.00 0.12 -0.04 1.79 1.91 2or0B1 LYS 128 HG2 0.02 0.01 0.06 -0.04 1.46 1.51 2or0B1 LYS 128 HG3 0.06 0.04 0.29 -0.04 1.46 1.81 2or0B1 LYS 128 HD2 0.04 -0.03 -0.02 -0.04 1.69 1.65 2or0B1 LYS 128 HD3 0.04 -0.00 -0.02 -0.04 1.68 1.65 2or0B1 LYS 128 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 2or0B1 LYS 128 HE3 0.02 0.00 0.01 -0.04 2.99 2.98 2or0B1 GLY 129 H 0.11 0.64 0.44 -0.55 8.43 9.07 2or0B1 GLY 129 HA2 -0.25 0.02 0.43 -0.51 4.01 3.70 2or0B1 GLY 129 HA3 -0.68 0.17 0.60 -0.51 4.01 3.59 2or0B1 ARG 130 H -0.51 0.31 0.21 -0.55 8.46 7.92 2or0B1 ARG 130 HA 0.14 0.28 0.86 -0.75 4.34 4.86 2or0B1 ARG 130 HB2 -0.00 -0.03 0.10 -0.04 1.90 1.93 2or0B1 ARG 130 HB3 -0.09 -0.05 0.14 -0.04 1.80 1.75 2or0B1 ARG 130 HG2 0.01 -0.00 -0.22 -0.04 1.67 1.42 2or0B1 ARG 130 HG3 0.08 0.09 -0.02 -0.04 1.67 1.78 2or0B1 ARG 130 HD2 0.03 -0.03 -0.02 -0.04 3.22 3.15 2or0B1 ARG 130 HD3 0.00 -0.03 -0.03 -0.04 3.22 3.12 2or0B1 TRP 131 H 0.46 0.69 0.36 -0.55 7.97 8.94 2or0B1 TRP 131 HA 0.01 0.16 0.89 -0.75 4.62 4.93 2or0B1 TRP 131 HB2 -0.05 -0.05 0.10 -0.04 3.23 3.19 2or0B1 TRP 131 HB3 -0.02 0.08 0.09 -0.04 3.23 3.34 2or0B1 TRP 131 HD1 -0.02 -0.04 0.10 -0.04 7.22 7.22 2or0B1 TRP 131 HE1 -0.02 0.35 0.20 -0.04 10.20 10.70 2or0B1 TRP 131 HE3 -0.04 0.06 -0.24 -0.04 7.59 7.34 2or0B1 TRP 131 HZ2 -0.02 0.18 -0.08 -0.04 7.44 7.47 2or0B1 TRP 131 HZ3 -0.01 -0.12 -0.23 -0.04 7.13 6.72 2or0B1 TRP 131 HH2 -0.01 -0.08 -0.31 -0.04 7.19 6.75 2or0B1 SER 132 H 0.22 0.22 0.22 -0.55 8.46 8.57 2or0B1 SER 132 HA 0.14 0.12 0.86 -0.75 4.49 4.87 2or0B1 SER 132 HB2 0.18 -0.02 0.10 -0.04 3.95 4.17 2or0B1 SER 132 HB3 0.12 0.02 -0.05 -0.04 3.93 3.98 2or0B1 PHE 133 H 0.09 0.23 0.04 -0.55 8.34 8.14 2or0B1 PHE 133 HA -0.25 0.09 0.31 -0.75 4.62 4.02 2or0B1 PHE 133 HB2 0.12 -0.06 -0.24 -0.04 3.15 2.93 2or0B1 PHE 133 HB3 0.11 0.07 0.25 -0.04 3.06 3.45 2or0B1 PHE 133 HD2 0.16 -0.01 -0.01 -0.04 7.28 7.38 2or0B1 PHE 133 HE2 0.39 0.00 -0.05 -0.04 7.38 7.68 2or0B1 PHE 133 HZ 0.09 0.02 -0.07 -0.04 7.32 7.32 2or0B1 SER 134 H -0.03 0.44 -0.37 -0.55 8.46 7.95 2or0B1 SER 134 HA 0.07 0.13 0.51 -0.75 4.49 4.44 2or0B1 SER 134 HB2 -0.00 -0.00 -0.04 -0.04 3.95 3.87 2or0B1 SER 134 HB3 -0.03 0.02 0.07 -0.04 3.93 3.96 2or0B1 SER 135 H 0.19 0.26 -0.01 -0.55 8.46 8.35 2or0B1 SER 135 HA -0.01 -0.01 0.14 -0.75 4.49 3.87 2or0B1 SER 135 HB2 0.21 0.01 0.08 -0.04 3.95 4.21 2or0B1 SER 135 HB3 0.36 -0.04 -0.07 -0.04 3.93 4.14 2or0B1 GLY 136 H 0.06 0.68 0.23 -0.55 8.43 8.85 2or0B1 GLY 136 HA2 0.22 -0.05 0.36 -0.51 4.01 4.02 2or0B1 GLY 136 HA3 0.20 0.07 0.46 -0.51 4.01 4.22 2or0B1 THR 137 H 0.05 0.39 -0.01 -0.55 8.28 8.16 2or0B1 THR 137 HA 0.13 0.14 -0.02 -0.75 4.39 3.88 2or0B1 THR 137 HB 0.01 0.30 0.07 -0.04 4.32 4.66 2or0B1 THR 137 HG23 0.01 -0.00 0.02 -0.04 1.22 1.22 2or0B1 ASP 138 H 0.05 0.07 -0.15 -0.55 8.40 7.82 2or0B1 ASP 138 HA -0.03 0.08 0.36 -0.75 4.63 4.28 2or0B1 ASP 138 HB2 -0.17 -0.04 0.04 -0.04 2.71 2.50 2or0B1 ASP 138 HB3 -0.24 -0.00 0.04 -0.04 2.70 2.45 2or0B1 HIS 139 H 0.20 0.49 -0.27 -0.55 8.41 8.29 2or0B1 HIS 139 HA 0.04 0.10 0.63 -0.75 4.63 4.64 2or0B1 HIS 139 HB2 0.41 0.14 0.07 -0.04 3.26 3.84 2or0B1 HIS 139 HB3 0.04 -0.03 0.14 -0.04 3.20 3.30 2or0B1 HIS 139 HD2 0.18 -0.06 -0.03 -0.04 6.97 7.02 2or0B1 HIS 139 HE1 0.04 -0.11 -0.20 -0.04 7.75 7.43 2or0B1 CYS 140 H 0.19 0.45 -0.29 -0.55 8.50 8.30 2or0B1 CYS 140 HA 0.36 0.04 0.85 -0.75 4.58 5.08 2or0B1 CYS 140 HB2 0.22 0.01 -0.05 -0.04 2.97 3.11 2or0B1 CYS 140 HB3 0.27 0.30 -0.58 -0.04 2.97 2.92 2or0B1 GLN 141 H 0.27 0.43 0.29 -0.55 8.47 8.92 2or0B1 GLN 141 HA -0.02 0.13 0.89 -0.75 4.36 4.60 2or0B1 GLN 141 HB2 0.25 0.05 0.12 -0.04 2.15 2.53 2or0B1 GLN 141 HB3 -0.02 -0.09 0.16 -0.04 2.02 2.03 2or0B1 GLN 141 HG2 0.05 0.04 -0.19 -0.04 2.40 2.26 2or0B1 GLN 141 HG3 0.04 -0.03 0.00 -0.04 2.39 2.35 2or0B1 GLN 141 HE21 -0.05 -0.05 -0.03 -0.04 6.97 6.80 2or0B1 GLN 141 HE22 -0.01 0.05 -0.18 -0.04 7.69 7.50 2or0B1 TRP 142 H 0.35 0.43 0.25 -0.55 7.97 8.45 2or0B1 TRP 142 HA 0.04 0.10 0.74 -0.75 4.62 4.75 2or0B1 TRP 142 HB2 -0.11 0.01 -0.16 -0.04 3.23 2.93 2or0B1 TRP 142 HB3 -0.17 0.05 -0.09 -0.04 3.23 2.98 2or0B1 TRP 142 HD1 -0.05 -0.10 -0.31 -0.04 7.22 6.73 2or0B1 TRP 142 HE1 -0.08 0.04 -0.04 -0.04 10.20 10.07 2or0B1 TRP 142 HE3 -0.20 0.06 -0.46 -0.04 7.59 6.94 2or0B1 TRP 142 HZ2 -0.09 0.05 -0.12 -0.04 7.44 7.23 2or0B1 TRP 142 HZ3 -0.18 0.05 -0.18 -0.04 7.13 6.78 2or0B1 TRP 142 HH2 -0.10 -0.05 -0.07 -0.04 7.19 6.93 2or0B1 ALA 143 H 0.17 0.50 0.19 -0.55 8.40 8.72 2or0B1 ALA 143 HA -0.12 0.44 0.67 -0.75 4.34 4.57 2or0B1 ALA 143 HB3 -0.50 -0.01 -0.22 -0.04 1.41 0.64 2or0B1 PHE 144 H -0.27 0.87 0.23 -0.55 8.34 8.61 2or0B1 PHE 144 HA -0.27 0.22 0.78 -0.75 4.62 4.59 2or0B1 PHE 144 HB2 -0.63 0.11 0.11 -0.04 3.15 2.70 2or0B1 PHE 144 HB3 -0.80 -0.10 0.07 -0.04 3.06 2.19 2or0B1 PHE 144 HD2 -0.18 0.06 -0.09 -0.04 7.28 7.02 2or0B1 PHE 144 HE2 -0.05 0.00 -0.18 -0.04 7.38 7.11 2or0B1 PHE 144 HZ -0.15 -0.00 -0.28 -0.04 7.32 6.84 2or0B1 LEU 145 H -0.09 0.68 0.20 -0.55 8.37 8.61 2or0B1 LEU 145 HA -0.40 0.44 0.98 -0.75 4.35 4.61 2or0B1 LEU 145 HB2 -0.57 -0.10 -0.18 -0.04 1.64 0.75 2or0B1 LEU 145 HB3 -1.19 0.13 -0.09 -0.04 1.64 0.44 2or0B1 LEU 145 HG -0.63 -0.08 -0.66 -0.04 1.64 0.23 2or0B1 LEU 145 HD13 -1.38 -0.03 -0.29 -0.04 0.93 -0.80 2or0B1 LEU 145 HD23 -1.07 0.03 -0.30 -0.04 0.89 -0.49 2or0B1 GLY 146 H 0.09 0.29 0.04 -0.55 8.43 8.30 2or0B1 GLY 146 HA2 0.22 0.21 0.83 -0.51 4.01 4.76 2or0B1 GLY 146 HA3 0.23 0.25 0.09 -0.51 4.01 4.06 2or0B1 ALA 147 H 0.15 0.47 0.22 -0.55 8.40 8.69 2or0B1 ALA 147 HA 0.20 0.36 0.14 -0.75 4.34 4.29 2or0B1 ALA 147 HB3 0.19 -0.02 -0.33 -0.04 1.41 1.21 2or0B1 VAL 149 HA 0.03 -0.03 0.40 -0.75 4.13 3.77 2or0B1 VAL 149 HB -0.01 -0.07 -0.05 -0.04 2.12 1.95 2or0B1 VAL 149 HG13 -0.03 -0.01 -0.22 -0.04 0.97 0.67 2or0B1 VAL 149 HG23 0.13 -0.04 -0.06 -0.04 0.95 0.95 2or0B1 GLY 150 H 0.06 0.24 0.17 -0.55 8.43 8.35 2or0B1 GLY 150 HA2 0.04 -0.03 0.36 -0.51 4.01 3.86 2or0B1 GLY 150 HA3 0.04 -0.06 0.55 -0.51 4.01 4.03 2or0B1 ASP 151 H 0.02 0.09 0.28 -0.55 8.40 8.25 2or0B1 ASP 151 HA 0.01 0.09 0.55 -0.75 4.63 4.52 2or0B1 ASP 151 HB2 0.01 -0.01 0.13 -0.04 2.71 2.80 2or0B1 ASP 151 HB3 0.01 -0.05 0.14 -0.04 2.70 2.76 2or0B1 GLY 152 H 0.02 0.44 -0.05 -0.55 8.43 8.29 2or0B1 GLY 152 HA2 0.01 0.44 0.35 -0.51 4.01 4.30 2or0B1 GLY 152 HA3 0.01 -0.00 0.27 -0.51 4.01 3.78 2or0B1 GLU 153 H 0.01 -0.01 -0.05 -0.55 8.60 8.01 2or0B1 GLU 153 HA 0.00 0.20 0.92 -0.75 4.29 4.67 2or0B1 GLU 153 HB2 0.00 -0.20 0.21 -0.04 2.09 2.06 2or0B1 GLU 153 HB3 0.01 0.07 -0.01 -0.04 1.99 2.02 2or0B1 GLU 153 HG2 0.01 -0.00 -0.05 -0.04 2.34 2.26 2or0B1 GLU 153 HG3 0.01 -0.03 -0.06 -0.04 2.34 2.21 2or0B1 GLY 154 H 0.00 0.00 0.10 -0.55 8.43 7.99 2or0B1 GLY 154 HA2 0.01 0.15 0.11 -0.51 4.01 3.76 2or0B1 GLY 154 HA3 0.00 -0.10 0.35 -0.51 4.01 3.75 2or0B1 GLY 155 H 0.01 0.08 0.03 -0.55 8.43 8.00 2or0B1 GLY 155 HA2 0.01 -0.08 0.48 -0.51 4.01 3.91 2or0B1 GLY 155 HA3 0.02 0.19 0.44 -0.51 4.01 4.15 2or0B1 ILE 156 H 0.01 0.12 0.16 -0.55 8.25 7.98 2or0B1 ILE 156 HA 0.00 0.08 0.35 -0.75 4.18 3.87 2or0B1 ILE 156 HB 0.01 -0.05 0.18 -0.04 1.89 1.99 2or0B1 ILE 156 HG12 0.00 0.04 0.06 -0.04 1.49 1.55 2or0B1 ILE 156 HG13 0.00 -0.01 0.07 -0.04 1.21 1.23 2or0B1 ILE 156 HG23 0.00 0.01 -0.10 -0.04 0.93 0.80 2or0B1 ILE 156 HD13 0.00 -0.00 0.04 -0.04 0.88 0.88 2or0B1 ALA 157 H 0.01 -0.06 -0.12 -0.55 8.40 7.68 2or0B1 ALA 157 HA 0.01 0.27 0.97 -0.75 4.34 4.84 2or0B1 ALA 157 HB3 0.01 -0.01 0.00 -0.04 1.41 1.37 2or0B1 THR 158 H 0.03 -0.13 -0.18 -0.55 8.28 7.45 2or0B1 THR 158 HA 0.08 0.17 0.73 -0.75 4.39 4.62 2or0B1 THR 158 HB 0.09 0.19 -0.00 -0.04 4.32 4.56 2or0B1 THR 158 HG23 0.05 -0.05 -0.03 -0.04 1.22 1.15 2or0B1 PRO 159 HA 0.00 -0.00 0.48 -0.51 4.44 4.41 2or0B1 PRO 159 HB2 -0.02 0.10 -0.13 -0.04 2.28 2.19 2or0B1 PRO 159 HB3 -0.03 -0.09 0.17 -0.04 2.02 2.03 2or0B1 PRO 159 HG2 0.02 0.03 0.01 -0.04 2.03 2.05 2or0B1 PRO 159 HG3 0.01 0.01 0.07 -0.04 2.03 2.08 2or0B1 PRO 159 HD2 0.13 0.09 0.15 -0.04 3.68 4.01 2or0B1 PRO 159 HD3 0.08 0.31 0.29 -0.04 3.65 4.28 2or0B1 SER 160 H -0.01 -0.01 0.13 -0.55 8.46 8.02 2or0B1 SER 160 HA 0.01 0.32 0.57 -0.75 4.49 4.63 2or0B1 SER 160 HB2 -0.01 -0.10 0.03 -0.04 3.95 3.83 2or0B1 SER 160 HB3 0.00 0.34 -0.09 -0.04 3.93 4.14 2or0B1 SER 161 H -0.03 -0.07 0.07 -0.55 8.46 7.88 2or0B1 SER 161 HA -0.02 0.45 0.84 -0.75 4.49 5.01 2or0B1 SER 161 HB2 -0.01 -0.03 -0.24 -0.04 3.95 3.63 2or0B1 SER 161 HB3 -0.04 -0.20 -0.03 -0.04 3.93 3.62 2or0B1 LEU 162 H -0.02 0.97 0.38 -0.55 8.37 9.15 2or0B1 LEU 162 HA -0.11 0.05 1.23 -0.75 4.35 4.77 2or0B1 LEU 162 HB2 -0.11 0.01 -0.09 -0.04 1.64 1.41 2or0B1 LEU 162 HB3 -0.12 0.08 -0.14 -0.04 1.64 1.42 2or0B1 LEU 162 HG -0.25 0.04 -0.30 -0.04 1.64 1.09 2or0B1 LEU 162 HD13 -0.95 -0.01 -0.22 -0.04 0.93 -0.29 2or0B1 LEU 162 HD23 -0.15 -0.01 -0.18 -0.04 0.89 0.50 2or0B1 HIS 163 H -0.05 0.50 0.28 -0.55 8.41 8.59 2or0B1 HIS 163 HA 0.05 0.34 0.70 -0.75 4.63 4.96 2or0B1 HIS 163 HB2 0.04 -0.10 0.08 -0.04 3.26 3.25 2or0B1 HIS 163 HB3 0.15 0.06 -0.08 -0.04 3.20 3.29 2or0B1 HIS 163 HD2 -0.00 0.18 -0.07 -0.04 6.97 7.03 2or0B1 HIS 163 HE1 -1.03 0.01 -0.03 -0.04 7.75 6.66 2or0B1 VAL 164 H 0.08 0.84 0.21 -0.55 8.24 8.81 2or0B1 VAL 164 HA -0.03 0.25 1.06 -0.75 4.13 4.66 2or0B1 VAL 164 HB -0.09 0.02 -0.08 -0.04 2.12 1.92 2or0B1 VAL 164 HG13 -0.09 -0.02 -0.31 -0.04 0.97 0.51 2or0B1 VAL 164 HG23 -0.11 0.05 -0.27 -0.04 0.95 0.57 2or0B1 ILE 165 H -0.13 0.51 0.26 -0.55 8.25 8.34 2or0B1 ILE 165 HA -0.23 0.37 1.02 -0.75 4.18 4.59 2or0B1 ILE 165 HB -0.26 -0.05 0.16 -0.04 1.89 1.70 2or0B1 ILE 165 HG12 -1.30 0.01 -0.17 -0.04 1.49 -0.01 2or0B1 ILE 165 HG13 -0.45 -0.07 -0.62 -0.04 1.21 0.03 2or0B1 ILE 165 HG23 -0.33 -0.01 -0.17 -0.04 0.93 0.38 2or0B1 ILE 165 HD13 -0.37 -0.02 -0.24 -0.04 0.88 0.21 2or0B1 LEU 166 H 0.02 0.62 0.25 -0.55 8.37 8.72 2or0B1 LEU 166 HA 0.02 0.21 0.97 -0.75 4.35 4.79 2or0B1 LEU 166 HB2 0.10 -0.03 -0.23 -0.04 1.64 1.44 2or0B1 LEU 166 HB3 -0.04 0.01 -0.02 -0.04 1.64 1.56 2or0B1 LEU 166 HG -0.08 0.02 -0.41 -0.04 1.64 1.13 2or0B1 LEU 166 HD13 -0.22 0.02 -0.30 -0.04 0.93 0.39 2or0B1 LEU 166 HD23 -0.01 -0.01 -0.22 -0.04 0.89 0.60 2or0B1 PRO 167 HA -1.27 0.31 0.84 -0.51 4.44 3.81 2or0B1 PRO 167 HB2 -0.74 -0.13 0.07 -0.04 2.28 1.44 2or0B1 PRO 167 HB3 -1.76 0.10 0.14 -0.04 2.02 0.46 2or0B1 PRO 167 HG2 -0.38 -0.05 0.09 -0.04 2.03 1.64 2or0B1 PRO 167 HG3 -0.50 0.05 0.09 -0.04 2.03 1.63 2or0B1 PRO 167 HD2 -0.22 0.10 0.24 -0.04 3.68 3.76 2or0B1 PRO 167 HD3 -0.31 0.18 0.17 -0.04 3.65 3.65 2or0B1 ARG 168 H -0.61 0.71 0.27 -0.55 8.46 8.28 2or0B1 ARG 168 HA -1.76 0.07 0.17 -0.75 4.34 2.07 2or0B1 ARG 168 HB2 -0.28 0.11 0.07 -0.04 1.90 1.77 2or0B1 ARG 168 HB3 -0.36 -0.09 0.14 -0.04 1.80 1.45 2or0B1 ARG 168 HG2 -0.27 -0.08 -0.11 -0.04 1.67 1.17 2or0B1 ARG 168 HG3 -0.49 -0.02 0.02 -0.04 1.67 1.14 2or0B1 ARG 168 HD2 -0.04 0.12 0.03 -0.04 3.22 3.29 2or0B1 ARG 168 HD3 -0.10 0.04 0.11 -0.04 3.22 3.23 2or0B1 THR 169 H -0.46 0.05 -0.36 -0.55 8.28 6.96 2or0B1 THR 169 HA -0.25 0.05 0.43 -0.75 4.39 3.87 2or0B1 THR 169 HB -0.28 -0.03 0.08 -0.04 4.32 4.05 2or0B1 THR 169 HG23 -0.23 0.00 -0.13 -0.04 1.22 0.82 2or0B1 ASP 170 H -0.36 0.61 -0.34 -0.55 8.40 7.76 2or0B1 ASP 170 HA -0.09 0.08 0.50 -0.75 4.63 4.36 2or0B1 ASP 170 HB2 -0.11 0.22 0.04 -0.04 2.71 2.81 2or0B1 ASP 170 HB3 -0.02 -0.09 0.10 -0.04 2.70 2.65 2or0B1 TYR 171 H -0.39 0.52 -0.29 -0.55 8.29 7.58 2or0B1 TYR 171 HA -0.01 0.12 0.72 -0.75 4.56 4.63 2or0B1 TYR 171 HB2 -0.03 -0.03 -0.08 -0.04 3.06 2.88 2or0B1 TYR 171 HB3 -0.08 0.01 -0.28 -0.04 2.98 2.59 2or0B1 TYR 171 HD2 -0.10 -0.04 -0.49 -0.04 7.15 6.48 2or0B1 TYR 171 HE2 -0.11 0.04 -0.37 -0.04 6.85 6.37 2or0B1 GLN 172 H 0.19 0.54 0.30 -0.55 8.47 8.96 2or0B1 GLN 172 HA 0.05 0.20 0.98 -0.75 4.36 4.84 2or0B1 GLN 172 HB2 0.08 0.03 0.11 -0.04 2.15 2.32 2or0B1 GLN 172 HB3 0.07 -0.06 -0.12 -0.04 2.02 1.88 2or0B1 GLN 172 HG2 0.01 0.07 -0.04 -0.04 2.40 2.40 2or0B1 GLN 172 HG3 0.03 -0.06 -0.02 -0.04 2.39 2.29 2or0B1 GLN 172 HE21 -0.01 -0.04 0.07 -0.04 6.97 6.95 2or0B1 GLN 172 HE22 -0.02 0.05 0.05 -0.04 7.69 7.74 2or0B1 ILE 173 H 0.08 0.19 0.12 -0.55 8.25 8.08 2or0B1 ILE 173 HA 0.10 0.28 0.86 -0.75 4.18 4.67 2or0B1 ILE 173 HB 0.05 -0.06 0.11 -0.04 1.89 1.95 2or0B1 ILE 173 HG12 0.13 0.06 -0.08 -0.04 1.49 1.56 2or0B1 ILE 173 HG13 0.20 -0.02 -0.12 -0.04 1.21 1.23 2or0B1 ILE 173 HG23 0.04 -0.02 -0.18 -0.04 0.93 0.73 2or0B1 ILE 173 HD13 0.07 0.02 -0.11 -0.04 0.88 0.82 2or0B1 VAL 174 H 0.07 0.71 0.17 -0.55 8.24 8.64 2or0B1 VAL 174 HA 0.05 0.09 0.68 -0.75 4.13 4.19 2or0B1 VAL 174 HB 0.07 -0.10 0.10 -0.04 2.12 2.15 2or0B1 VAL 174 HG13 0.05 0.05 -0.09 -0.04 0.97 0.93 2or0B1 VAL 174 HG23 0.07 0.04 -0.18 -0.04 0.95 0.85 2or0B1 GLU 175 H 0.04 0.14 0.15 -0.55 8.60 8.38 2or0B1 GLU 175 HA 0.05 0.00 0.55 -0.75 4.29 4.14 2or0B1 GLU 175 HB2 0.03 0.00 0.08 -0.04 2.09 2.16 2or0B1 GLU 175 HB3 0.03 0.00 0.10 -0.04 1.99 2.09 2or0B1 GLU 175 HG2 0.03 0.08 0.04 -0.04 2.34 2.44 2or0B1 GLU 175 HG3 0.02 0.00 0.03 -0.04 2.34 2.35 2or0B1 ASP 176 H 0.06 0.19 0.16 -0.55 8.40 8.26 2or0B1 ASP 176 HA 0.05 0.01 0.32 -0.75 4.63 4.26 2or0B1 ASP 176 HB2 0.03 0.18 0.08 -0.04 2.71 2.97 2or0B1 ASP 176 HB3 0.02 0.01 0.19 -0.04 2.70 2.88 2or0B1 THR 177 H 0.11 0.11 -0.16 -0.55 8.28 7.80 2or0B1 THR 177 HA 0.09 0.27 0.93 -0.75 4.39 4.93 2or0B1 THR 177 HB 0.12 0.01 0.22 -0.04 4.32 4.64 2or0B1 THR 177 HG23 0.07 0.05 -0.20 -0.04 1.22 1.10 2or0B1 TRP 178 H 0.19 0.03 -0.17 -0.55 7.97 7.47 2or0B1 TRP 178 HA -0.08 0.25 0.66 -0.75 4.62 4.70 2or0B1 TRP 178 HB2 -0.04 0.02 -0.44 -0.04 3.23 2.73 2or0B1 TRP 178 HB3 -0.03 0.05 0.08 -0.04 3.23 3.29 2or0B1 TRP 178 HD1 -0.05 0.20 0.20 -0.04 7.22 7.52 2or0B1 TRP 178 HE1 -0.14 0.33 0.08 -0.04 10.20 10.43 2or0B1 TRP 178 HE3 -0.15 0.18 0.09 -0.04 7.59 7.66 2or0B1 TRP 178 HZ2 -0.44 0.02 -0.04 -0.04 7.44 6.93 2or0B1 TRP 178 HZ3 -0.47 0.00 0.03 -0.04 7.13 6.65 2or0B1 TRP 178 HH2 -1.23 0.03 -0.03 -0.04 7.19 5.92 2or0B1 ASP 179 H -0.06 0.20 -0.19 -0.55 8.40 7.80 2or0B1 ASP 179 HA -0.17 0.19 0.89 -0.75 4.63 4.78 2or0B1 ASP 179 HB2 -0.04 -0.05 0.03 -0.04 2.71 2.61 2or0B1 ASP 179 HB3 -0.08 0.01 0.15 -0.04 2.70 2.75 2or0B1 VAL 180 H -0.50 0.28 -0.00 -0.55 8.24 7.47 2or0B1 VAL 180 HA -0.38 0.21 0.80 -0.75 4.13 4.01 2or0B1 VAL 180 HB -0.71 -0.10 0.05 -0.04 2.12 1.32 2or0B1 VAL 180 HG13 -1.11 -0.01 -0.26 -0.04 0.97 -0.45 2or0B1 VAL 180 HG23 -1.49 0.03 -0.18 -0.04 0.95 -0.73 2or0B1 ILE 181 H -0.30 0.15 0.12 -0.55 8.25 7.68 2or0B1 ILE 181 HA -0.13 0.14 0.38 -0.75 4.18 3.82 2or0B1 ILE 181 HB -0.13 0.01 0.08 -0.04 1.89 1.82 2or0B1 ILE 181 HG12 -0.16 0.03 0.01 -0.04 1.49 1.32 2or0B1 ILE 181 HG13 -0.22 -0.07 0.10 -0.04 1.21 0.98 2or0B1 ILE 181 HG23 -0.10 0.01 -0.00 -0.04 0.93 0.79 2or0B1 ILE 181 HD13 -0.24 0.01 -0.17 -0.04 0.88 0.44 2or0B1 GLY 182 H -0.31 0.21 -0.09 -0.55 8.43 7.69 2or0B1 GLY 182 HA2 -0.15 0.12 0.50 -0.51 4.01 3.98 2or0B1 GLY 182 HA3 -0.21 0.16 0.02 -0.51 4.01 3.48 2or0B1 LEU 183 H -0.15 0.16 0.09 -0.55 8.37 7.93 2or0B1 LEU 183 HA -0.08 -0.06 0.25 -0.75 4.35 3.71 2or0B1 LEU 183 HB2 -0.14 0.19 -0.11 -0.04 1.64 1.54 2or0B1 LEU 183 HB3 -0.17 -0.03 0.15 -0.04 1.64 1.55 2or0B1 LEU 183 HG -0.31 -0.01 0.00 -0.04 1.64 1.29 2or0B1 LEU 183 HD13 -1.22 0.03 -0.15 -0.04 0.93 -0.45 2or0B1 LEU 183 HD23 -0.17 -0.01 -0.11 -0.04 0.89 0.55 2or0B1 ARG 184 H -0.06 0.08 -0.45 -0.55 8.46 7.47 2or0B1 ARG 184 HA 0.00 0.16 0.34 -0.75 4.34 4.09 2or0B1 ARG 184 HB2 -0.01 -0.14 0.09 -0.04 1.90 1.80 2or0B1 ARG 184 HB3 -0.00 0.20 0.08 -0.04 1.80 2.04 2or0B1 ARG 184 HG2 -0.25 0.01 0.01 -0.04 1.67 1.40 2or0B1 ARG 184 HG3 -0.16 -0.16 -0.26 -0.04 1.67 1.05 2or0B1 ARG 184 HD2 -0.10 0.14 0.01 -0.04 3.22 3.24 2or0B1 ARG 184 HD3 -0.04 -0.09 -0.04 -0.04 3.22 3.01 2or0B1 GLY 185 H 0.06 0.03 -0.24 -0.55 8.43 7.73 2or0B1 GLY 185 HA2 0.11 0.24 -0.02 -0.51 4.01 3.84 2or0B1 GLY 185 HA3 0.08 -0.06 -0.03 -0.51 4.01 3.49 2or0B1 THR 186 H 0.21 0.49 -0.69 -0.55 8.28 7.74 2or0B1 THR 186 HA 0.14 0.07 0.31 -0.75 4.39 4.16 2or0B1 THR 186 HB 0.19 -0.05 0.03 -0.04 4.32 4.44 2or0B1 THR 186 HG23 0.08 0.00 -0.00 -0.04 1.22 1.26 2or0B1 GLY 187 H 0.17 0.41 -0.53 -0.55 8.43 7.93 2or0B1 GLY 187 HA2 0.04 0.20 0.32 -0.51 4.01 4.07 2or0B1 GLY 187 HA3 0.00 -0.01 0.46 -0.51 4.01 3.95 2or0B1 SER 188 H -2.30 0.13 -0.24 -0.55 8.46 5.51 2or0B1 SER 188 HA -0.47 0.35 0.06 -0.75 4.49 3.68 2or0B1 SER 188 HB2 -3.33 0.01 0.05 -0.04 3.95 0.64 2or0B1 SER 188 HB3 -0.75 -0.08 -0.21 -0.04 3.93 2.85 2or0B1 LYS 189 H -0.22 0.50 -0.03 -0.55 8.42 8.12 2or0B1 LYS 189 HA 0.02 0.03 0.25 -0.75 4.32 3.87 2or0B1 LYS 189 HB2 -0.01 0.06 0.08 -0.04 1.87 1.95 2or0B1 LYS 189 HB3 0.04 0.19 0.16 -0.04 1.79 2.14 2or0B1 LYS 189 HG2 0.12 -0.22 -0.05 -0.04 1.46 1.26 2or0B1 LYS 189 HG3 -0.01 -0.02 -0.17 -0.04 1.46 1.21 2or0B1 LYS 189 HD2 0.03 0.05 -0.04 -0.04 1.69 1.69 2or0B1 LYS 189 HD3 0.06 -0.14 -0.01 -0.04 1.68 1.54 2or0B1 LYS 189 HE2 0.10 -0.04 0.07 -0.04 2.99 3.08 2or0B1 LYS 189 HE3 0.04 0.07 0.10 -0.04 2.99 3.16 2or0B1 ASP 190 H 0.08 0.06 0.21 -0.55 8.40 8.20 2or0B1 ASP 190 HA 0.10 0.20 0.89 -0.75 4.63 5.06 2or0B1 ASP 190 HB2 0.08 -0.11 0.14 -0.04 2.71 2.78 2or0B1 ASP 190 HB3 0.10 0.09 0.06 -0.04 2.70 2.91 2or0B1 LEU 191 H 0.17 0.51 0.30 -0.55 8.37 8.80 2or0B1 LEU 191 HA 0.10 0.34 0.99 -0.75 4.35 5.02 2or0B1 LEU 191 HB2 0.05 -0.07 0.04 -0.04 1.64 1.62 2or0B1 LEU 191 HB3 -0.13 0.01 -0.13 -0.04 1.64 1.35 2or0B1 LEU 191 HG -0.08 0.00 -0.18 -0.04 1.64 1.34 2or0B1 LEU 191 HD13 -0.66 0.02 -0.19 -0.04 0.93 0.07 2or0B1 LEU 191 HD23 0.02 0.01 -0.17 -0.04 0.89 0.71 2or0B1 ILE 192 H 0.15 0.55 0.29 -0.55 8.25 8.69 2or0B1 ILE 192 HA 0.23 0.27 1.14 -0.75 4.18 5.07 2or0B1 ILE 192 HB 0.10 -0.06 0.13 -0.04 1.89 2.02 2or0B1 ILE 192 HG12 0.08 0.05 0.02 -0.04 1.49 1.60 2or0B1 ILE 192 HG13 0.10 -0.07 -0.33 -0.04 1.21 0.87 2or0B1 ILE 192 HG23 0.09 0.01 -0.13 -0.04 0.93 0.85 2or0B1 ILE 192 HD13 0.06 -0.02 -0.06 -0.04 0.88 0.82 2or0B1 VAL 193 H 0.36 0.58 0.23 -0.55 8.24 8.86 2or0B1 VAL 193 HA 0.16 0.22 0.94 -0.75 4.13 4.70 2or0B1 VAL 193 HB 0.44 -0.09 -0.04 -0.04 2.12 2.38 2or0B1 VAL 193 HG13 0.12 0.07 -0.10 -0.04 0.97 1.01 2or0B1 VAL 193 HG23 0.02 0.03 -0.24 -0.04 0.95 0.72 2or0B1 ASP 194 H 0.09 0.29 -0.01 -0.55 8.40 8.23 2or0B1 ASP 194 HA 0.07 0.13 1.02 -0.75 4.63 5.09 2or0B1 ASP 194 HB2 0.06 -0.02 -0.10 -0.04 2.71 2.61 2or0B1 ASP 194 HB3 0.05 0.03 0.15 -0.04 2.70 2.89 2or0B1 GLY 195 H 0.09 0.37 0.10 -0.55 8.43 8.45 2or0B1 GLY 195 HA2 0.08 0.01 0.20 -0.51 4.01 3.79 2or0B1 GLY 195 HA3 0.06 -0.01 0.30 -0.51 4.01 3.85 2or0B1 ALA 196 H 0.09 0.31 0.13 -0.55 8.40 8.38 2or0B1 ALA 196 HA 0.07 0.15 0.87 -0.75 4.34 4.67 2or0B1 ALA 196 HB3 0.04 0.04 0.04 -0.04 1.41 1.48 2or0B1 PHE 197 H 0.18 0.14 0.17 -0.55 8.34 8.28 2or0B1 PHE 197 HA 0.03 0.21 0.81 -0.75 4.62 4.93 2or0B1 PHE 197 HB2 0.01 -0.03 0.02 -0.04 3.15 3.11 2or0B1 PHE 197 HB3 0.00 -0.03 0.13 -0.04 3.06 3.12 2or0B1 PHE 197 HD2 0.01 -0.00 -0.16 -0.04 7.28 7.08 2or0B1 PHE 197 HE2 -0.00 -0.05 -0.28 -0.04 7.38 7.01 2or0B1 PHE 197 HZ 0.00 0.02 -0.19 -0.04 7.32 7.11 2or0B1 VAL 198 H -0.40 0.79 0.31 -0.55 8.24 8.39 2or0B1 VAL 198 HA -0.37 0.23 0.93 -0.75 4.13 4.17 2or0B1 VAL 198 HB -0.09 -0.10 0.03 -0.04 2.12 1.92 2or0B1 VAL 198 HG13 -0.16 0.05 -0.14 -0.04 0.97 0.68 2or0B1 VAL 198 HG23 -0.08 0.02 -0.28 -0.04 0.95 0.57 2or0B1 PRO 199 HA -0.34 0.29 0.69 -0.51 4.44 4.57 2or0B1 PRO 199 HB2 -0.33 -0.14 0.01 -0.04 2.28 1.79 2or0B1 PRO 199 HB3 0.06 0.05 0.13 -0.04 2.02 2.22 2or0B1 PRO 199 HG2 -0.65 -0.00 0.10 -0.04 2.03 1.44 2or0B1 PRO 199 HG3 -0.15 0.05 0.08 -0.04 2.03 1.96 2or0B1 PRO 199 HD2 -0.35 0.21 0.31 -0.04 3.68 3.81 2or0B1 PRO 199 HD3 -0.47 0.17 0.05 -0.04 3.65 3.35 2or0B1 GLY 200 H -0.00 0.50 0.29 -0.55 8.43 8.68 2or0B1 GLY 200 HA2 0.09 0.09 0.24 -0.51 4.01 3.93 2or0B1 GLY 200 HA3 0.06 0.01 0.28 -0.51 4.01 3.85 2or0B1 TYR 201 H 0.15 0.04 -0.20 -0.55 8.29 7.74 2or0B1 TYR 201 HA -0.01 0.15 0.60 -0.75 4.56 4.54 2or0B1 TYR 201 HB2 -0.03 -0.05 0.14 -0.04 3.06 3.08 2or0B1 TYR 201 HB3 -0.01 -0.03 0.10 -0.04 2.98 3.00 2or0B1 TYR 201 HD2 -0.03 -0.07 -0.09 -0.04 7.15 6.91 2or0B1 TYR 201 HE2 -0.01 0.01 -0.12 -0.04 6.85 6.70 2or0B1 ARG 202 H -0.44 0.55 -0.34 -0.55 8.46 7.67 2or0B1 ARG 202 HA -0.25 0.11 0.85 -0.75 4.34 4.29 2or0B1 ARG 202 HB2 -0.37 0.12 0.15 -0.04 1.90 1.76 2or0B1 ARG 202 HB3 -0.22 0.08 0.31 -0.04 1.80 1.92 2or0B1 ARG 202 HG2 -0.32 -0.02 -0.01 -0.04 1.67 1.27 2or0B1 ARG 202 HG3 -1.09 -0.15 -0.08 -0.04 1.67 0.31 2or0B1 ARG 202 HD2 -0.20 0.02 0.11 -0.04 3.22 3.12 2or0B1 ARG 202 HD3 0.08 0.11 0.02 -0.04 3.22 3.38 2or0B1 THR 203 H -0.06 0.32 -0.34 -0.55 8.28 7.65 2or0B1 THR 203 HA -0.03 0.33 1.06 -0.75 4.39 4.99 2or0B1 THR 203 HB -0.08 0.01 -0.00 -0.04 4.32 4.20 2or0B1 THR 203 HG23 -0.05 -0.01 -0.30 -0.04 1.22 0.82 2or0B1 LEU 204 H 0.03 0.69 0.35 -0.55 8.37 8.89 2or0B1 LEU 204 HA 0.00 0.13 0.61 -0.75 4.35 4.34 2or0B1 LEU 204 HB2 0.03 -0.03 -0.01 -0.04 1.64 1.59 2or0B1 LEU 204 HB3 -0.00 -0.02 0.00 -0.04 1.64 1.58 2or0B1 LEU 204 HG 0.04 0.00 -0.35 -0.04 1.64 1.29 2or0B1 LEU 204 HD13 0.05 0.00 -0.17 -0.04 0.93 0.78 2or0B1 LEU 204 HD23 0.06 0.02 0.10 -0.04 0.89 1.03 2or0B1 ASN 205 H -0.03 0.16 0.12 -0.55 8.53 8.24 2or0B1 ASN 205 HA -0.09 0.23 0.77 -0.75 4.76 4.92 2or0B1 ASN 205 HB2 -0.02 0.11 0.16 -0.04 2.88 3.08 2or0B1 ASN 205 HB3 -0.05 -0.04 0.22 -0.04 2.79 2.88 2or0B1 ASN 205 HD21 -0.02 0.00 0.03 -0.04 7.03 7.00 2or0B1 ASN 205 HD22 -0.01 0.10 0.03 -0.04 7.74 7.82 2or0B1 ALA 206 H -0.18 0.66 0.32 -0.55 8.40 8.66 2or0B1 ALA 206 HA -0.69 0.06 0.29 -0.75 4.34 3.25 2or0B1 ALA 206 HB3 -0.23 0.02 -0.19 -0.04 1.41 0.97 2or0B1 ALA 207 H -0.11 0.07 -0.10 -0.55 8.40 7.71 2or0B1 ALA 207 HA -0.08 0.17 0.48 -0.75 4.34 4.15 2or0B1 ALA 207 HB3 -0.04 -0.01 0.08 -0.04 1.41 1.40 2or0B1 LYS 208 H -0.09 0.02 -0.25 -0.55 8.42 7.55 2or0B1 LYS 208 HA -0.05 0.05 0.47 -0.75 4.32 4.03 2or0B1 LYS 208 HB2 -0.06 0.14 0.11 -0.04 1.87 2.02 2or0B1 LYS 208 HB3 -0.05 -0.13 -0.03 -0.04 1.79 1.54 2or0B1 LYS 208 HG2 -0.03 0.01 0.00 -0.04 1.46 1.40 2or0B1 LYS 208 HG3 -0.04 -0.05 0.03 -0.04 1.46 1.36 2or0B1 LYS 208 HD2 -0.02 -0.02 0.03 -0.04 1.69 1.64 2or0B1 LYS 208 HD3 -0.02 0.02 -0.08 -0.04 1.68 1.56 2or0B1 LYS 208 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 2or0B1 LYS 208 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.92 2or0B1 VAL 209 H -0.16 0.47 -0.19 -0.55 8.24 7.81 2or0B1 VAL 209 HA -0.01 -0.02 0.39 -0.75 4.13 3.73 2or0B1 VAL 209 HB -0.46 0.18 0.09 -0.04 2.12 1.88 2or0B1 VAL 209 HG13 -0.24 -0.00 0.03 -0.04 0.97 0.72 2or0B1 VAL 209 HG23 -0.08 0.04 -0.11 -0.04 0.95 0.77 2or0B1 ASP 211 HA 0.04 -0.02 0.34 -0.75 4.63 4.24 2or0B1 ASP 211 HB2 0.01 -0.06 0.16 -0.04 2.71 2.78 2or0B1 ASP 211 HB3 0.02 0.01 0.16 -0.04 2.70 2.84 2or0B1 GLY 212 H -0.04 0.46 -0.86 -0.55 8.43 7.44 2or0B1 GLY 212 HA2 -0.09 0.02 0.37 -0.51 4.01 3.80 2or0B1 GLY 212 HA3 -0.05 0.20 0.87 -0.51 4.01 4.52 2or0B1 ARG 213 H -0.05 0.23 -0.07 -0.55 8.46 8.02 2or0B1 ARG 213 HA -0.05 0.07 0.44 -0.75 4.34 4.04 2or0B1 ARG 213 HB2 -0.04 0.00 0.16 -0.04 1.90 1.98 2or0B1 ARG 213 HB3 -0.04 -0.02 0.02 -0.04 1.80 1.72 2or0B1 ARG 213 HG2 -0.03 -0.00 0.02 -0.04 1.67 1.62 2or0B1 ARG 213 HG3 -0.03 0.06 -0.04 -0.04 1.67 1.62 2or0B1 ARG 213 HD2 -0.02 -0.03 -0.01 -0.04 3.22 3.12 2or0B1 ARG 213 HD3 -0.02 -0.00 -0.01 -0.04 3.22 3.14 2or0B1 ALA 214 H -0.08 0.53 -0.19 -0.55 8.40 8.11 2or0B1 ALA 214 HA -0.02 0.03 0.42 -0.75 4.34 4.01 2or0B1 ALA 214 HB3 0.04 0.03 -0.09 -0.04 1.41 1.35 2or0B1 GLN 215 H -0.30 0.16 -0.23 -0.55 8.47 7.54 2or0B1 GLN 215 HA -0.40 0.10 0.57 -0.75 4.36 3.88 2or0B1 GLN 215 HB2 -0.30 0.06 0.13 -0.04 2.15 2.00 2or0B1 GLN 215 HB3 -0.30 0.05 0.07 -0.04 2.02 1.80 2or0B1 GLN 215 HG2 -1.32 0.22 0.12 -0.04 2.40 1.39 2or0B1 GLN 215 HG3 -1.70 -0.14 0.02 -0.04 2.39 0.53 2or0B1 GLN 215 HE21 0.27 -0.09 -0.15 -0.04 6.97 6.95 2or0B1 GLN 215 HE22 -0.23 0.59 0.02 -0.04 7.69 8.03 2or0B1 LYS 216 H -0.12 0.39 -0.16 -0.55 8.42 7.98 2or0B1 LYS 216 HA -0.06 0.08 0.54 -0.75 4.32 4.12 2or0B1 LYS 216 HB2 -0.06 0.05 0.19 -0.04 1.87 2.02 2or0B1 LYS 216 HB3 -0.04 -0.06 -0.01 -0.04 1.79 1.64 2or0B1 LYS 216 HG2 -0.04 -0.03 0.05 -0.04 1.46 1.40 2or0B1 LYS 216 HG3 -0.06 0.05 0.03 -0.04 1.46 1.44 2or0B1 LYS 216 HD2 -0.04 0.00 -0.07 -0.04 1.69 1.54 2or0B1 LYS 216 HD3 -0.03 -0.07 -0.01 -0.04 1.68 1.53 2or0B1 LYS 216 HE2 -0.03 -0.07 -0.01 -0.04 2.99 2.84 2or0B1 LYS 216 HE3 -0.03 0.00 -0.00 -0.04 2.99 2.91 2or0B1 GLU 217 H -0.05 0.42 -0.15 -0.55 8.60 8.27 2or0B1 GLU 217 HA -0.02 -0.01 0.48 -0.75 4.29 3.99 2or0B1 GLU 217 HB2 -0.01 0.09 0.21 -0.04 2.09 2.33 2or0B1 GLU 217 HB3 -0.00 -0.05 0.04 -0.04 1.99 1.93 2or0B1 GLU 217 HG2 -0.01 -0.06 0.04 -0.04 2.34 2.26 2or0B1 GLU 217 HG3 -0.02 0.08 0.06 -0.04 2.34 2.42 2or0B1 ALA 218 H -0.03 0.50 -0.06 -0.55 8.40 8.26 2or0B1 ALA 218 HA 0.01 -0.03 0.39 -0.75 4.34 3.96 2or0B1 ALA 218 HB3 0.03 0.04 0.16 -0.04 1.41 1.61 2or0B1 GLY 219 H -0.03 0.37 -0.39 -0.55 8.43 7.83 2or0B1 GLY 219 HA2 -0.02 0.04 0.26 -0.51 4.01 3.78 2or0B1 GLY 219 HA3 -0.01 -0.03 0.23 -0.51 4.01 3.69 2or0B1 ARG 220 H -0.00 0.11 -0.19 -0.55 8.46 7.83 2or0B1 ARG 220 HA 0.03 0.08 0.44 -0.75 4.34 4.14 2or0B1 ARG 220 HB2 0.10 0.03 -0.03 -0.04 1.90 1.96 2or0B1 ARG 220 HB3 0.13 -0.15 0.05 -0.04 1.80 1.79 2or0B1 ARG 220 HG2 0.00 0.02 -0.01 -0.04 1.67 1.64 2or0B1 ARG 220 HG3 0.01 0.01 -0.04 -0.04 1.67 1.61 2or0B1 ARG 220 HD2 -0.15 0.47 0.08 -0.04 3.22 3.58 2or0B1 ARG 220 HD3 -0.16 -0.05 -0.08 -0.04 3.22 2.89 2or0B1 PRO 221 HA 0.03 0.21 0.58 -0.51 4.44 4.75 2or0B1 PRO 221 HB2 0.04 -0.03 0.01 -0.04 2.28 2.26 2or0B1 PRO 221 HB3 0.03 0.04 0.09 -0.04 2.02 2.13 2or0B1 PRO 221 HG2 0.07 -0.03 0.06 -0.04 2.03 2.08 2or0B1 PRO 221 HG3 0.04 0.01 0.08 -0.04 2.03 2.12 2or0B1 PRO 221 HD2 0.08 0.02 0.22 -0.04 3.68 3.97 2or0B1 PRO 221 HD3 0.04 0.21 0.24 -0.04 3.65 4.10 2or0B1 GLU 222 H 0.14 0.07 -0.14 -0.55 8.60 8.12 2or0B1 GLU 222 HA 0.05 0.11 0.36 -0.75 4.29 4.05 2or0B1 GLU 222 HB2 0.23 -0.04 0.05 -0.04 2.09 2.30 2or0B1 GLU 222 HB3 0.01 -0.00 0.04 -0.04 1.99 1.99 2or0B1 GLU 222 HG2 0.18 0.02 0.03 -0.04 2.34 2.52 2or0B1 GLU 222 HG3 0.11 0.01 0.01 -0.04 2.34 2.44 2or0B1 PRO 223 HA -0.11 0.17 0.39 -0.51 4.44 4.37 2or0B1 PRO 223 HB2 -0.86 -0.05 0.07 -0.04 2.28 1.40 2or0B1 PRO 223 HB3 -0.50 0.05 0.01 -0.04 2.02 1.54 2or0B1 PRO 223 HG2 -0.12 -0.02 0.12 -0.04 2.03 1.97 2or0B1 PRO 223 HG3 -0.12 0.16 0.11 -0.04 2.03 2.14 2or0B1 PRO 223 HD2 0.04 0.00 0.22 -0.04 3.68 3.90 2or0B1 PRO 223 HD3 0.00 0.25 0.27 -0.04 3.65 4.13 2or0B1 LEU 224 H 0.01 0.09 -0.24 -0.55 8.37 7.69 2or0B1 LEU 224 HA 0.15 0.02 0.24 -0.75 4.35 4.00 2or0B1 LEU 224 HB2 0.03 -0.01 -0.02 -0.04 1.64 1.61 2or0B1 LEU 224 HB3 -0.37 -0.06 -0.03 -0.04 1.64 1.13 2or0B1 LEU 224 HG -0.03 0.07 -0.47 -0.04 1.64 1.17 2or0B1 LEU 224 HD13 -0.00 0.00 -0.02 -0.04 0.93 0.87 2or0B1 LEU 224 HD23 -0.41 0.03 -0.17 -0.04 0.89 0.29 2or0B1 PHE 225 H -0.03 0.13 -0.37 -0.55 8.34 7.52 2or0B1 PHE 225 HA 0.05 0.15 0.46 -0.75 4.62 4.52 2or0B1 PHE 225 HB2 0.02 0.00 -0.03 -0.04 3.15 3.10 2or0B1 PHE 225 HB3 -0.04 0.03 0.06 -0.04 3.06 3.06 2or0B1 PHE 225 HD2 -0.21 0.02 -0.01 -0.04 7.28 7.03 2or0B1 PHE 225 HE2 0.08 0.05 0.00 -0.04 7.38 7.47 2or0B1 PHE 225 HZ 0.05 -0.04 -0.38 -0.04 7.32 6.91 2or0B1 ASN 226 H 0.13 0.44 -0.61 -0.55 8.53 7.94 2or0B1 ASN 226 HA -0.01 0.13 0.69 -0.75 4.76 4.81 2or0B1 ASN 226 HB2 -0.01 0.07 0.06 -0.04 2.88 2.96 2or0B1 ASN 226 HB3 -0.03 -0.07 0.06 -0.04 2.79 2.71 2or0B1 ASN 226 HD21 0.03 0.36 -0.28 -0.04 7.03 7.11 2or0B1 ASN 226 HD22 0.02 0.08 -0.39 -0.04 7.74 7.40 2or0B1 PRO 228 HA 0.14 -0.01 0.20 -0.51 4.44 4.25 2or0B1 PRO 228 HB2 0.10 -0.19 0.03 -0.04 2.28 2.17 2or0B1 PRO 228 HB3 0.01 0.08 0.06 -0.04 2.02 2.13 2or0B1 PRO 228 HG2 -0.45 -0.07 0.04 -0.04 2.03 1.50 2or0B1 PRO 228 HG3 -0.21 0.05 0.16 -0.04 2.03 1.99 2or0B1 PRO 228 HD2 0.12 -0.09 -0.00 -0.04 3.68 3.67 2or0B1 PRO 228 HD3 -0.04 0.09 -0.52 -0.04 3.65 3.14 2or0B1 TYR 229 H 0.37 0.24 0.09 -0.55 8.29 8.43 2or0B1 TYR 229 HA 0.21 0.12 0.51 -0.75 4.56 4.64 2or0B1 TYR 229 HB2 0.35 0.07 0.14 -0.04 3.06 3.57 2or0B1 TYR 229 HB3 0.14 0.02 0.05 -0.04 2.98 3.15 2or0B1 TYR 229 HD2 0.28 0.02 -0.13 -0.04 7.15 7.28 2or0B1 TYR 229 HE2 -0.37 -0.02 -0.06 -0.04 6.85 6.37 2or0B1 SER 230 H 0.20 0.11 -0.22 -0.55 8.46 8.01 2or0B1 SER 230 HA 0.09 0.08 0.40 -0.75 4.49 4.31 2or0B1 SER 230 HB2 0.08 -0.01 0.05 -0.04 3.95 4.02 2or0B1 SER 230 HB3 0.15 0.03 0.03 -0.04 3.93 4.10 2or0B1 CYS 231 H 0.05 0.21 -0.54 -0.55 8.50 7.67 2or0B1 CYS 231 HA -0.03 0.09 0.61 -0.75 4.58 4.50 2or0B1 CYS 231 HB2 0.32 -0.08 0.01 -0.04 2.97 3.18 2or0B1 CYS 231 HB3 0.08 0.27 0.13 -0.04 2.97 3.41 2or0B1 PHE 233 HA -0.33 -0.07 0.36 -0.75 4.62 3.83 2or0B1 PHE 233 HB2 -0.86 -0.04 0.10 -0.04 3.15 2.31 2or0B1 PHE 233 HB3 -0.95 0.23 0.10 -0.04 3.06 2.40 2or0B1 PHE 233 HD2 -0.15 0.05 -0.02 -0.04 7.28 7.12 2or0B1 PHE 233 HE2 0.09 -0.02 -0.04 -0.04 7.38 7.37 2or0B1 PHE 233 HZ 0.21 -0.09 -0.01 -0.04 7.32 7.38 2or0B1 PRO 234 HA -0.70 -0.04 0.61 -0.51 4.44 3.80 2or0B1 PRO 234 HB2 -0.21 0.07 -0.02 -0.04 2.28 2.09 2or0B1 PRO 234 HB3 -0.32 -0.05 0.10 -0.04 2.02 1.71 2or0B1 PRO 234 HG2 -0.14 0.18 0.06 -0.04 2.03 2.09 2or0B1 PRO 234 HG3 -0.39 -0.10 -0.00 -0.04 2.03 1.50 2or0B1 PRO 234 HD2 -0.21 0.22 -0.77 -0.04 3.68 2.89 2or0B1 PRO 234 HD3 -0.19 0.15 -0.09 -0.04 3.65 3.49 2or0B1 LEU 235 H -0.23 0.53 0.14 -0.55 8.37 8.26 2or0B1 LEU 235 HA -0.12 -0.02 0.38 -0.75 4.35 3.84 2or0B1 LEU 235 HB2 -0.13 0.30 0.10 -0.04 1.64 1.87 2or0B1 LEU 235 HB3 -0.08 -0.00 -0.02 -0.04 1.64 1.50 2or0B1 LEU 235 HG 0.03 -0.06 -0.25 -0.04 1.64 1.33 2or0B1 LEU 235 HD13 -0.07 -0.03 -0.03 -0.04 0.93 0.76 2or0B1 LEU 235 HD23 0.01 0.01 -0.06 -0.04 0.89 0.81 2or0B1 GLY 236 H -0.06 0.30 -0.14 -0.55 8.43 7.98 2or0B1 GLY 236 HA2 -0.20 -0.01 0.45 -0.51 4.01 3.73 2or0B1 GLY 236 HA3 -0.01 0.37 0.37 -0.51 4.01 4.23 2or0B1 ILE 237 H -0.40 0.29 -0.26 -0.55 8.25 7.34 2or0B1 ILE 237 HA -0.76 0.01 0.43 -0.75 4.18 3.11 2or0B1 ILE 237 HB -0.61 0.12 0.16 -0.04 1.89 1.52 2or0B1 ILE 237 HG12 -1.25 -0.07 -0.01 -0.04 1.49 0.12 2or0B1 ILE 237 HG13 -0.70 0.10 -0.04 -0.04 1.21 0.52 2or0B1 ILE 237 HG23 -0.62 -0.03 -0.13 -0.04 0.93 0.10 2or0B1 ILE 237 HD13 -1.04 -0.01 -0.01 -0.04 0.88 -0.22 2or0B1 THR 238 H -0.17 0.76 0.02 -0.55 8.28 8.35 2or0B1 THR 238 HA 0.13 -0.02 0.45 -0.75 4.39 4.20 2or0B1 THR 238 HB -0.04 0.11 0.12 -0.04 4.32 4.46 2or0B1 THR 238 HG23 0.00 0.00 -0.02 -0.04 1.22 1.16 2or0B1 ALA 239 H -0.12 0.71 -0.13 -0.55 8.40 8.31 2or0B1 ALA 239 HA -0.08 -0.05 0.38 -0.75 4.34 3.84 2or0B1 ALA 239 HB3 -0.19 0.05 0.13 -0.04 1.41 1.36 2or0B1 ALA 240 H -0.12 0.48 -0.37 -0.55 8.40 7.84 2or0B1 ALA 240 HA -0.01 -0.01 0.35 -0.75 4.34 3.92 2or0B1 ALA 240 HB3 0.07 0.05 -0.01 -0.04 1.41 1.47 2or0B1 VAL 241 H 0.11 0.56 -0.09 -0.55 8.24 8.28 2or0B1 VAL 241 HA 0.09 -0.06 0.43 -0.75 4.13 3.83 2or0B1 VAL 241 HB -0.01 0.13 0.17 -0.04 2.12 2.37 2or0B1 VAL 241 HG13 -0.16 -0.02 -0.07 -0.04 0.97 0.68 2or0B1 VAL 241 HG23 0.22 0.04 -0.04 -0.04 0.95 1.13 2or0B1 ILE 242 H -0.01 0.73 -0.13 -0.55 8.25 8.28 2or0B1 ILE 242 HA -0.03 -0.05 0.34 -0.75 4.18 3.69 2or0B1 ILE 242 HB -0.04 0.15 0.09 -0.04 1.89 2.06 2or0B1 ILE 242 HG12 -0.03 -0.05 -0.07 -0.04 1.49 1.30 2or0B1 ILE 242 HG13 -0.04 0.15 -0.04 -0.04 1.21 1.24 2or0B1 ILE 242 HG23 -0.03 -0.03 -0.13 -0.04 0.93 0.70 2or0B1 ILE 242 HD13 -0.04 -0.03 -0.33 -0.04 0.88 0.44 2or0B1 GLY 243 H -0.01 0.77 -0.08 -0.55 8.43 8.57 2or0B1 GLY 243 HA2 -0.01 -0.01 0.40 -0.51 4.01 3.88 2or0B1 GLY 243 HA3 0.00 0.10 0.10 -0.51 4.01 3.70 2or0B1 ILE 244 H 0.07 0.75 -0.25 -0.55 8.25 8.27 2or0B1 ILE 244 HA 0.30 0.09 0.42 -0.75 4.18 4.24 2or0B1 ILE 244 HB 0.07 0.25 0.16 -0.04 1.89 2.33 2or0B1 ILE 244 HG12 0.10 -0.17 0.08 -0.04 1.49 1.46 2or0B1 ILE 244 HG13 0.13 0.12 0.03 -0.04 1.21 1.45 2or0B1 ILE 244 HG23 0.12 -0.09 -0.09 -0.04 0.93 0.83 2or0B1 ILE 244 HD13 0.10 -0.02 -0.17 -0.04 0.88 0.74 2or0B1 THR 245 H 0.03 0.55 -0.16 -0.55 8.28 8.15 2or0B1 THR 245 HA 0.04 -0.02 0.50 -0.75 4.39 4.16 2or0B1 THR 245 HB 0.00 -0.06 0.06 -0.04 4.32 4.28 2or0B1 THR 245 HG23 -0.05 0.05 -0.17 -0.04 1.22 1.01 2or0B1 GLU 246 H -0.01 0.64 -0.05 -0.55 8.60 8.64 2or0B1 GLU 246 HA -0.03 -0.02 0.61 -0.75 4.29 4.09 2or0B1 GLU 246 HB2 -0.03 0.14 0.14 -0.04 2.09 2.31 2or0B1 GLU 246 HB3 -0.04 -0.05 0.02 -0.04 1.99 1.87 2or0B1 GLU 246 HG2 -0.02 -0.08 0.00 -0.04 2.34 2.20 2or0B1 GLU 246 HG3 -0.02 0.12 0.01 -0.04 2.34 2.41 2or0B1 GLY 247 H -0.05 0.58 -0.26 -0.55 8.43 8.16 2or0B1 GLY 247 HA2 -0.35 0.05 0.53 -0.51 4.01 3.73 2or0B1 GLY 247 HA3 -0.59 0.13 0.36 -0.51 4.01 3.41 2or0B1 ALA 248 H -0.10 0.52 -0.15 -0.55 8.40 8.13 2or0B1 ALA 248 HA -0.08 -0.01 0.47 -0.75 4.34 3.96 2or0B1 ALA 248 HB3 0.13 0.02 0.02 -0.04 1.41 1.55 2or0B1 LEU 249 H -0.03 0.57 -0.12 -0.55 8.37 8.24 2or0B1 LEU 249 HA 0.04 -0.01 0.49 -0.75 4.35 4.12 2or0B1 LEU 249 HB2 0.01 0.02 0.11 -0.04 1.64 1.73 2or0B1 LEU 249 HB3 -0.02 0.15 0.19 -0.04 1.64 1.92 2or0B1 LEU 249 HG 0.00 -0.02 -0.24 -0.04 1.64 1.34 2or0B1 LEU 249 HD13 0.03 -0.02 0.04 -0.04 0.93 0.93 2or0B1 LEU 249 HD23 -0.01 0.00 0.00 -0.04 0.89 0.85 2or0B1 ALA 250 H -0.10 0.65 -0.11 -0.55 8.40 8.30 2or0B1 ALA 250 HA -0.04 -0.04 0.53 -0.75 4.34 4.04 2or0B1 ALA 250 HB3 -0.12 0.04 0.11 -0.04 1.41 1.41 2or0B1 CYS 251 H -0.16 0.53 -0.22 -0.55 8.50 8.11 2or0B1 CYS 251 HA -0.05 0.02 0.54 -0.75 4.58 4.33 2or0B1 CYS 251 HB2 -0.01 0.15 0.18 -0.04 2.97 3.25 2or0B1 CYS 251 HB3 0.04 -0.09 0.04 -0.04 2.97 2.93 2or0B1 HIS 252 H 0.10 0.54 -0.09 -0.55 8.41 8.42 2or0B1 HIS 252 HA 0.00 0.03 0.55 -0.75 4.63 4.46 2or0B1 HIS 252 HB2 0.02 0.05 0.11 -0.04 3.26 3.41 2or0B1 HIS 252 HB3 -0.00 0.09 0.18 -0.04 3.20 3.43 2or0B1 HIS 252 HD2 -0.01 -0.02 -0.12 -0.04 6.97 6.77 2or0B1 HIS 252 HE1 -0.04 0.06 0.04 -0.04 7.75 7.77 2or0B1 ILE 253 H 0.04 0.68 -0.01 -0.55 8.25 8.41 2or0B1 ILE 253 HA -0.06 -0.04 0.45 -0.75 4.18 3.77 2or0B1 ILE 253 HB -0.02 0.13 0.19 -0.04 1.89 2.15 2or0B1 ILE 253 HG12 0.02 -0.09 0.05 -0.04 1.49 1.44 2or0B1 ILE 253 HG13 0.05 0.16 0.11 -0.04 1.21 1.49 2or0B1 ILE 253 HG23 -0.03 -0.02 -0.08 -0.04 0.93 0.76 2or0B1 ILE 253 HD13 -0.00 -0.01 -0.05 -0.04 0.88 0.78 2or0B1 ALA 254 H -0.05 0.60 -0.25 -0.55 8.40 8.16 2or0B1 ALA 254 HA -0.04 -0.05 0.38 -0.75 4.34 3.87 2or0B1 ALA 254 HB3 -0.03 0.03 0.12 -0.04 1.41 1.49 2or0B1 VAL 255 H -0.10 0.54 -0.20 -0.55 8.24 7.93 2or0B1 VAL 255 HA -0.06 -0.00 0.46 -0.75 4.13 3.78 2or0B1 VAL 255 HB -0.23 0.23 0.26 -0.04 2.12 2.34 2or0B1 VAL 255 HG13 -0.09 -0.03 -0.02 -0.04 0.97 0.79 2or0B1 VAL 255 HG23 -0.03 0.05 0.10 -0.04 0.95 1.03 2or0B1 GLN 256 H -0.16 0.39 -0.19 -0.55 8.47 7.96 2or0B1 GLN 256 HA -0.08 0.02 0.31 -0.75 4.36 3.86 2or0B1 GLN 256 HB2 -0.08 0.05 0.11 -0.04 2.15 2.19 2or0B1 GLN 256 HB3 -0.07 -0.08 0.08 -0.04 2.02 1.91 2or0B1 GLN 256 HG2 -0.27 0.25 0.15 -0.04 2.40 2.49 2or0B1 GLN 256 HG3 -0.13 -0.07 0.03 -0.04 2.39 2.18 2or0B1 GLN 256 HE21 -0.38 -0.03 0.05 -0.04 6.97 6.57 2or0B1 GLN 256 HE22 -0.93 0.43 0.14 -0.04 7.69 7.29 2or0B1 LYS 257 H -0.06 0.65 0.10 -0.55 8.42 8.55 2or0B1 LYS 257 HA -0.03 -0.02 0.44 -0.75 4.32 3.95 2or0B1 LYS 257 HB2 -0.04 0.10 0.14 -0.04 1.87 2.03 2or0B1 LYS 257 HB3 -0.03 -0.02 -0.02 -0.04 1.79 1.68 2or0B1 LYS 257 HG2 -0.03 -0.06 0.04 -0.04 1.46 1.38 2or0B1 LYS 257 HG3 -0.03 0.04 0.06 -0.04 1.46 1.49 2or0B1 LYS 257 HD2 -0.03 0.01 -0.07 -0.04 1.69 1.57 2or0B1 LYS 257 HD3 -0.02 0.01 -0.03 -0.04 1.68 1.59 2or0B1 LYS 257 HE2 -0.02 -0.03 -0.00 -0.04 2.99 2.89 2or0B1 LYS 257 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2or0B1 ASP 258 H -0.04 0.68 -0.18 -0.55 8.40 8.31 2or0B1 ASP 258 HA -0.02 0.00 0.44 -0.75 4.63 4.30 2or0B1 ASP 258 HB2 -0.03 0.19 0.15 -0.04 2.71 2.97 2or0B1 ASP 258 HB3 -0.02 -0.07 0.01 -0.04 2.70 2.58 2or0B1 ARG 259 H -0.04 0.45 -0.15 -0.55 8.46 8.18 2or0B1 ARG 259 HA -0.02 0.03 0.54 -0.75 4.34 4.13 2or0B1 ARG 259 HB2 -0.03 0.06 0.18 -0.04 1.90 2.06 2or0B1 ARG 259 HB3 -0.04 0.12 0.22 -0.04 1.80 2.06 2or0B1 ARG 259 HG2 -0.02 -0.05 -0.14 -0.04 1.67 1.42 2or0B1 ARG 259 HG3 -0.02 -0.03 0.05 -0.04 1.67 1.63 2or0B1 ARG 259 HD2 -0.03 0.02 -0.02 -0.04 3.22 3.15 2or0B1 ARG 259 HD3 -0.02 -0.04 -0.01 -0.04 3.22 3.11 2or0B1 VAL 260 H -0.03 0.48 -0.10 -0.55 8.24 8.05 2or0B1 VAL 260 HA -0.02 0.03 0.39 -0.75 4.13 3.78 2or0B1 VAL 260 HB -0.02 0.08 0.13 -0.04 2.12 2.27 2or0B1 VAL 260 HG13 -0.02 0.01 -0.26 -0.04 0.97 0.66 2or0B1 VAL 260 HG23 -0.02 0.06 -0.01 -0.04 0.95 0.93 2or0B1 ALA 261 H -0.02 0.57 -0.11 -0.55 8.40 8.29 2or0B1 ALA 261 HA -0.01 0.00 0.46 -0.75 4.34 4.04 2or0B1 ALA 261 HB3 -0.01 0.01 0.11 -0.04 1.41 1.47 2or0B1 ILE 262 H -0.01 0.40 -0.34 -0.55 8.25 7.74 2or0B1 ILE 262 HA -0.01 0.04 0.54 -0.75 4.18 3.99 2or0B1 ILE 262 HB -0.01 0.13 0.24 -0.04 1.89 2.20 2or0B1 ILE 262 HG12 -0.01 -0.07 0.04 -0.04 1.49 1.41 2or0B1 ILE 262 HG13 -0.01 0.03 0.04 -0.04 1.21 1.23 2or0B1 ILE 262 HG23 -0.01 -0.04 -0.08 -0.04 0.93 0.76 2or0B1 ILE 262 HD13 -0.01 -0.03 -0.02 -0.04 0.88 0.78 2or0B1 THR 263 H -0.01 0.44 0.05 -0.55 8.28 8.20 2or0B1 THR 263 HA -0.01 0.14 0.71 -0.75 4.39 4.48 2or0B1 THR 263 HB -0.01 -0.06 0.11 -0.04 4.32 4.31 2or0B1 THR 263 HG23 -0.01 0.04 0.02 -0.04 1.22 1.23 2or0B1 GLY 264 H -0.01 0.62 -0.00 -0.55 8.43 8.49 2or0B1 GLY 264 HA2 -0.01 0.06 0.30 -0.51 4.01 3.85 2or0B1 GLY 264 HA3 -0.01 0.04 0.42 -0.51 4.01 3.95 2or0B1 GLN 265 H -0.01 0.04 -0.47 -0.55 8.47 7.48 2or0B1 GLN 265 HA -0.01 0.10 0.83 -0.75 4.36 4.53 2or0B1 GLN 265 HB2 -0.01 -0.01 0.02 -0.04 2.15 2.11 2or0B1 GLN 265 HB3 -0.01 0.02 -0.01 -0.04 2.02 1.99 2or0B1 GLN 265 HG2 -0.01 -0.06 -0.02 -0.04 2.40 2.26 2or0B1 GLN 265 HG3 -0.01 0.07 -0.10 -0.04 2.39 2.31 2or0B1 GLN 265 HE21 -0.01 -0.03 -0.00 -0.04 6.97 6.89 2or0B1 GLN 265 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 2or0B1 LYS 266 H -0.01 0.08 0.12 -0.55 8.42 8.05 2or0B1 LYS 266 HA -0.01 0.01 0.31 -0.75 4.32 3.88 2or0B1 LYS 266 HB2 -0.01 -0.02 0.05 -0.04 1.87 1.85 2or0B1 LYS 266 HB3 -0.01 0.03 0.06 -0.04 1.79 1.83 2or0B1 LYS 266 HG2 -0.01 0.03 0.06 -0.04 1.46 1.50 2or0B1 LYS 266 HG3 -0.01 0.00 0.10 -0.04 1.46 1.51 2or0B1 LYS 266 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.66 2or0B1 LYS 266 HD3 -0.01 -0.00 0.03 -0.04 1.68 1.66 2or0B1 LYS 266 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.94 2or0B1 LYS 266 HE3 -0.01 -0.00 0.02 -0.04 2.99 2.96 2or0B1 ILE 267 H -0.02 0.06 0.12 -0.55 8.25 7.86 2or0B1 ILE 267 HA -0.02 0.06 0.43 -0.75 4.18 3.90 2or0B1 ILE 267 HB -0.02 -0.05 0.08 -0.04 1.89 1.86 2or0B1 ILE 267 HG12 -0.02 -0.01 0.06 -0.04 1.49 1.48 2or0B1 ILE 267 HG13 -0.02 -0.00 0.00 -0.04 1.21 1.15 2or0B1 ILE 267 HG23 -0.02 -0.02 -0.28 -0.04 0.93 0.57 2or0B1 ILE 267 HD13 -0.03 0.01 -0.05 -0.04 0.88 0.77 2or0B1 LYS 268 H -0.02 0.15 0.15 -0.55 8.42 8.15 2or0B1 LYS 268 HA -0.01 0.09 0.71 -0.75 4.32 4.36 2or0B1 LYS 268 HB2 -0.01 0.07 0.11 -0.04 1.87 2.00 2or0B1 LYS 268 HB3 -0.01 -0.03 0.18 -0.04 1.79 1.89 2or0B1 LYS 268 HG2 -0.01 -0.01 -0.19 -0.04 1.46 1.22 2or0B1 LYS 268 HG3 -0.01 0.01 0.01 -0.04 1.46 1.43 2or0B1 LYS 268 HD2 -0.01 0.01 0.00 -0.04 1.69 1.66 2or0B1 LYS 268 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.64 2or0B1 LYS 268 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.88 2or0B1 LYS 268 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 2or0B1 GLU 269 H -0.02 0.20 0.09 -0.55 8.60 8.32 2or0B1 GLU 269 HA -0.02 0.04 0.41 -0.75 4.29 3.97 2or0B1 GLU 269 HB2 -0.03 0.01 0.12 -0.04 2.09 2.15 2or0B1 GLU 269 HB3 -0.04 -0.03 -0.09 -0.04 1.99 1.79 2or0B1 GLU 269 HG2 -0.02 -0.01 -0.09 -0.04 2.34 2.18 2or0B1 GLU 269 HG3 -0.02 0.14 -0.11 -0.04 2.34 2.30 2or0B1 ASP 270 H -0.02 0.23 0.20 -0.55 8.40 8.26 2or0B1 ASP 270 HA -0.06 0.24 0.85 -0.75 4.63 4.90 2or0B1 ASP 270 HB2 0.02 0.14 0.05 -0.04 2.71 2.89 2or0B1 ASP 270 HB3 0.02 -0.01 0.23 -0.04 2.70 2.90 2or0B1 PRO 271 HA -0.15 0.09 0.33 -0.51 4.44 4.20 2or0B1 PRO 271 HB2 -0.34 0.06 -0.01 -0.04 2.28 1.95 2or0B1 PRO 271 HB3 -0.22 0.07 0.06 -0.04 2.02 1.89 2or0B1 PRO 271 HG2 -1.44 0.01 0.07 -0.04 2.03 0.63 2or0B1 PRO 271 HG3 -0.42 0.10 0.06 -0.04 2.03 1.73 2or0B1 PRO 271 HD2 -0.36 0.09 0.23 -0.04 3.68 3.59 2or0B1 PRO 271 HD3 -0.20 0.28 0.11 -0.04 3.65 3.80 2or0B1 TYR 272 H -0.52 0.12 -0.17 -0.55 8.29 7.16 2or0B1 TYR 272 HA -0.01 0.12 0.44 -0.75 4.56 4.36 2or0B1 TYR 272 HB2 -0.01 -0.00 0.07 -0.04 3.06 3.08 2or0B1 TYR 272 HB3 -0.01 0.07 0.05 -0.04 2.98 3.05 2or0B1 TYR 272 HD2 -0.01 0.02 0.02 -0.04 7.15 7.14 2or0B1 TYR 272 HE2 -0.01 0.03 0.02 -0.04 6.85 6.85 2or0B1 VAL 273 H 0.09 0.05 -0.10 -0.55 8.24 7.73 2or0B1 VAL 273 HA 0.03 0.13 0.48 -0.75 4.13 4.02 2or0B1 VAL 273 HB 0.04 -0.02 0.17 -0.04 2.12 2.26 2or0B1 VAL 273 HG13 0.03 0.03 -0.02 -0.04 0.97 0.98 2or0B1 VAL 273 HG23 0.05 0.01 0.07 -0.04 0.95 1.04 2or0B1 LEU 274 H -0.01 0.53 -0.05 -0.55 8.37 8.30 2or0B1 LEU 274 HA 0.01 0.05 0.38 -0.75 4.35 4.04 2or0B1 LEU 274 HB2 -0.04 0.05 0.10 -0.04 1.64 1.71 2or0B1 LEU 274 HB3 -0.02 -0.00 -0.03 -0.04 1.64 1.55 2or0B1 LEU 274 HG 0.00 -0.03 0.10 -0.04 1.64 1.67 2or0B1 LEU 274 HD13 -0.03 -0.01 -0.07 -0.04 0.93 0.79 2or0B1 LEU 274 HD23 0.01 0.01 -0.00 -0.04 0.89 0.87 2or0B1 SER 275 H -0.02 0.51 -0.16 -0.55 8.46 8.25 2or0B1 SER 275 HA -0.01 0.03 0.54 -0.75 4.49 4.31 2or0B1 SER 275 HB2 0.00 -0.05 0.06 -0.04 3.95 3.93 2or0B1 SER 275 HB3 -0.02 -0.02 0.14 -0.04 3.93 3.98 2or0B1 ALA 276 H 0.02 0.39 -0.28 -0.55 8.40 7.98 2or0B1 ALA 276 HA 0.01 0.01 0.47 -0.75 4.34 4.08 2or0B1 ALA 276 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 2or0B1 ILE 277 H -0.01 0.71 0.04 -0.55 8.25 8.45 2or0B1 ILE 277 HA -0.02 0.02 0.54 -0.75 4.18 3.96 2or0B1 ILE 277 HB 0.01 0.09 0.18 -0.04 1.89 2.13 2or0B1 ILE 277 HG12 -0.08 -0.03 0.05 -0.04 1.49 1.39 2or0B1 ILE 277 HG13 -0.06 0.08 0.07 -0.04 1.21 1.27 2or0B1 ILE 277 HG23 0.03 -0.01 -0.14 -0.04 0.93 0.76 2or0B1 ILE 277 HD13 0.13 -0.02 -0.07 -0.04 0.88 0.88 2or0B1 GLY 278 H 0.00 0.54 -0.20 -0.55 8.43 8.23 2or0B1 GLY 278 HA2 0.00 -0.01 0.44 -0.51 4.01 3.93 2or0B1 GLY 278 HA3 -0.00 0.08 0.30 -0.51 4.01 3.88 2or0B1 GLU 279 H 0.00 0.53 -0.06 -0.55 8.60 8.53 2or0B1 GLU 279 HA 0.01 -0.00 0.43 -0.75 4.29 3.97 2or0B1 GLU 279 HB2 0.01 0.13 0.19 -0.04 2.09 2.37 2or0B1 GLU 279 HB3 0.01 -0.04 -0.01 -0.04 1.99 1.91 2or0B1 GLU 279 HG2 0.01 -0.05 0.05 -0.04 2.34 2.30 2or0B1 GLU 279 HG3 0.01 0.22 0.09 -0.04 2.34 2.62 2or0B1 SER 280 H 0.01 0.56 -0.18 -0.55 8.46 8.30 2or0B1 SER 280 HA 0.01 -0.00 0.52 -0.75 4.49 4.27 2or0B1 SER 280 HB2 0.00 0.08 0.22 -0.04 3.95 4.21 2or0B1 SER 280 HB3 0.01 -0.04 -0.03 -0.04 3.93 3.84 2or0B1 ALA 281 H 0.00 0.77 0.03 -0.55 8.40 8.66 2or0B1 ALA 281 HA -0.00 -0.01 0.48 -0.75 4.34 4.06 2or0B1 ALA 281 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 2or0B1 ALA 282 H 0.00 0.56 -0.26 -0.55 8.40 8.16 2or0B1 ALA 282 HA -0.00 -0.01 0.42 -0.75 4.34 3.99 2or0B1 ALA 282 HB3 -0.00 0.04 0.08 -0.04 1.41 1.48 2or0B1 GLU 283 H 0.01 0.43 -0.16 -0.55 8.60 8.33 2or0B1 GLU 283 HA 0.01 0.02 0.56 -0.75 4.29 4.12 2or0B1 GLU 283 HB2 0.01 0.10 0.18 -0.04 2.09 2.35 2or0B1 GLU 283 HB3 0.02 -0.03 -0.00 -0.04 1.99 1.94 2or0B1 GLU 283 HG2 0.01 0.33 0.11 -0.04 2.34 2.75 2or0B1 GLU 283 HG3 0.02 -0.05 0.02 -0.04 2.34 2.29 2or0B1 ILE 284 H 0.00 0.59 -0.05 -0.55 8.25 8.24 2or0B1 ILE 284 HA -0.01 0.01 0.47 -0.75 4.18 3.90 2or0B1 ILE 284 HB -0.01 0.10 0.14 -0.04 1.89 2.09 2or0B1 ILE 284 HG12 -0.00 -0.03 0.06 -0.04 1.49 1.48 2or0B1 ILE 284 HG13 0.00 0.05 0.06 -0.04 1.21 1.28 2or0B1 ILE 284 HG23 -0.01 -0.02 -0.10 -0.04 0.93 0.76 2or0B1 ILE 284 HD13 0.01 -0.02 -0.19 -0.04 0.88 0.64 2or0B1 ASN 285 H -0.01 0.54 -0.17 -0.55 8.53 8.34 2or0B1 ASN 285 HA -0.02 0.01 0.40 -0.75 4.76 4.39 2or0B1 ASN 285 HB2 -0.01 0.02 0.10 -0.04 2.88 2.94 2or0B1 ASN 285 HB3 -0.01 0.14 0.14 -0.04 2.79 3.02 2or0B1 ASN 285 HD21 -0.02 -0.02 -0.02 -0.04 7.03 6.92 2or0B1 ASN 285 HD22 -0.02 0.01 0.02 -0.04 7.74 7.71 2or0B1 ALA 286 H -0.01 0.46 -0.24 -0.55 8.40 8.07 2or0B1 ALA 286 HA -0.01 -0.03 0.39 -0.75 4.34 3.93 2or0B1 ALA 286 HB3 -0.00 0.04 0.10 -0.04 1.41 1.50 2or0B1 SER 287 H -0.01 0.40 -0.31 -0.55 8.46 8.00 2or0B1 SER 287 HA -0.01 0.01 0.57 -0.75 4.49 4.31 2or0B1 SER 287 HB2 -0.01 0.17 0.23 -0.04 3.95 4.29 2or0B1 SER 287 HB3 -0.02 -0.02 0.01 -0.04 3.93 3.87 2or0B1 ARG 288 H -0.02 0.63 0.05 -0.55 8.46 8.56 2or0B1 ARG 288 HA -0.04 0.02 0.48 -0.75 4.34 4.04 2or0B1 ARG 288 HB2 -0.03 -0.00 0.07 -0.04 1.90 1.89 2or0B1 ARG 288 HB3 -0.03 0.10 0.19 -0.04 1.80 2.02 2or0B1 ARG 288 HG2 -0.04 -0.02 -0.38 -0.04 1.67 1.18 2or0B1 ARG 288 HG3 -0.04 -0.01 -0.05 -0.04 1.67 1.52 2or0B1 ARG 288 HD2 -0.03 -0.01 -0.02 -0.04 3.22 3.11 2or0B1 ARG 288 HD3 -0.04 -0.04 -0.07 -0.04 3.22 3.04 2or0B1 VAL 289 H -0.03 0.61 -0.15 -0.55 8.24 8.12 2or0B1 VAL 289 HA -0.04 0.03 0.28 -0.75 4.13 3.65 2or0B1 VAL 289 HB -0.03 -0.06 0.06 -0.04 2.12 2.05 2or0B1 VAL 289 HG13 -0.03 0.06 -0.01 -0.04 0.97 0.96 2or0B1 VAL 289 HG23 -0.02 0.01 -0.04 -0.04 0.95 0.86 2or0B1 SER 290 H -0.03 0.47 -0.22 -0.55 8.46 8.14 2or0B1 SER 290 HA -0.04 -0.02 0.39 -0.75 4.49 4.07 2or0B1 SER 290 HB2 -0.03 0.10 0.22 -0.04 3.95 4.20 2or0B1 SER 290 HB3 -0.03 -0.06 0.01 -0.04 3.93 3.81 2or0B1 LEU 291 H -0.04 0.64 -0.07 -0.55 8.37 8.35 2or0B1 LEU 291 HA -0.07 0.05 0.45 -0.75 4.35 4.01 2or0B1 LEU 291 HB2 -0.04 0.05 0.10 -0.04 1.64 1.70 2or0B1 LEU 291 HB3 -0.05 0.07 0.10 -0.04 1.64 1.72 2or0B1 LEU 291 HG -0.07 -0.05 -0.17 -0.04 1.64 1.31 2or0B1 LEU 291 HD13 -0.06 0.01 0.04 -0.04 0.93 0.88 2or0B1 LEU 291 HD23 -0.07 0.02 -0.08 -0.04 0.89 0.72 2or0B1 ILE 292 H -0.05 0.43 -0.23 -0.55 8.25 7.84 2or0B1 ILE 292 HA -0.05 0.03 0.35 -0.75 4.18 3.76 2or0B1 ILE 292 HB -0.04 0.09 0.09 -0.04 1.89 1.99 2or0B1 ILE 292 HG12 -0.05 -0.05 -0.01 -0.04 1.49 1.34 2or0B1 ILE 292 HG13 -0.05 0.15 0.07 -0.04 1.21 1.33 2or0B1 ILE 292 HG23 -0.02 -0.04 -0.04 -0.04 0.93 0.79 2or0B1 ILE 292 HD13 -0.05 -0.01 -0.06 -0.04 0.88 0.71 2or0B1 GLU 293 H -0.05 0.62 -0.12 -0.55 8.60 8.51 2or0B1 GLU 293 HA -0.03 -0.06 0.42 -0.75 4.29 3.86 2or0B1 GLU 293 HB2 -0.04 0.07 0.13 -0.04 2.09 2.21 2or0B1 GLU 293 HB3 -0.06 0.11 0.11 -0.04 1.99 2.11 2or0B1 GLU 293 HG2 -0.02 -0.08 0.06 -0.04 2.34 2.26 2or0B1 GLU 293 HG3 -0.03 -0.02 -0.00 -0.04 2.34 2.25 2or0B1 THR 294 H -0.13 0.47 -0.26 -0.55 8.28 7.80 2or0B1 THR 294 HA -0.31 -0.01 0.42 -0.75 4.39 3.73 2or0B1 THR 294 HB -0.28 0.17 0.15 -0.04 4.32 4.32 2or0B1 THR 294 HG23 -0.92 -0.02 -0.07 -0.04 1.22 0.18 2or0B1 ALA 295 H -0.15 0.35 -0.15 -0.55 8.40 7.90 2or0B1 ALA 295 HA -0.07 0.06 0.45 -0.75 4.34 4.03 2or0B1 ALA 295 HB3 -0.04 0.03 0.06 -0.04 1.41 1.41 2or0B1 ASP 296 H 0.01 0.63 -0.02 -0.55 8.40 8.47 2or0B1 ASP 296 HA 0.25 -0.05 0.43 -0.75 4.63 4.50 2or0B1 ASP 296 HB2 0.02 0.16 0.19 -0.04 2.71 3.03 2or0B1 ASP 296 HB3 0.06 -0.03 -0.06 -0.04 2.70 2.62 2or0B1 ARG 297 H 0.01 0.63 -0.10 -0.55 8.46 8.44 2or0B1 ARG 297 HA 0.11 -0.01 0.50 -0.75 4.34 4.17 2or0B1 ARG 297 HB2 0.03 -0.03 0.10 -0.04 1.90 1.96 2or0B1 ARG 297 HB3 0.00 0.15 0.15 -0.04 1.80 2.06 2or0B1 ARG 297 HG2 0.20 0.02 -0.19 -0.04 1.67 1.66 2or0B1 ARG 297 HG3 0.10 -0.06 0.02 -0.04 1.67 1.69 2or0B1 ARG 297 HD2 0.08 -0.03 -0.03 -0.04 3.22 3.20 2or0B1 ARG 297 HD3 0.04 -0.04 -0.01 -0.04 3.22 3.17 2or0B1 PHE 298 H 0.15 0.68 -0.04 -0.55 8.34 8.57 2or0B1 PHE 298 HA 0.01 -0.02 0.48 -0.75 4.62 4.34 2or0B1 PHE 298 HB2 0.01 0.07 0.21 -0.04 3.15 3.40 2or0B1 PHE 298 HB3 0.00 0.03 -0.01 -0.04 3.06 3.04 2or0B1 PHE 298 HD2 -0.01 -0.04 -0.07 -0.04 7.28 7.13 2or0B1 PHE 298 HE2 -0.02 -0.04 -0.06 -0.04 7.38 7.22 2or0B1 PHE 298 HZ -0.03 0.16 -0.32 -0.04 7.32 7.09 2or0B1 TYR 299 H 0.25 0.69 -0.13 -0.55 8.29 8.56 2or0B1 TYR 299 HA 0.01 0.06 0.32 -0.75 4.56 4.20 2or0B1 TYR 299 HB2 -0.18 0.05 0.12 -0.04 3.06 3.01 2or0B1 TYR 299 HB3 0.06 0.07 0.17 -0.04 2.98 3.24 2or0B1 TYR 299 HD2 -0.07 0.06 -0.15 -0.04 7.15 6.95 2or0B1 TYR 299 HE2 -0.01 -0.01 -0.02 -0.04 6.85 6.77 2or0B1 ASP 300 H 0.24 0.51 -0.09 -0.55 8.40 8.52 2or0B1 ASP 300 HA 0.15 -0.01 0.45 -0.75 4.63 4.47 2or0B1 ASP 300 HB2 0.12 0.11 0.17 -0.04 2.71 3.08 2or0B1 ASP 300 HB3 0.09 -0.05 0.01 -0.04 2.70 2.70 2or0B1 LYS 301 H 0.08 0.51 -0.20 -0.55 8.42 8.25 2or0B1 LYS 301 HA 0.01 -0.04 0.48 -0.75 4.32 4.02 2or0B1 LYS 301 HB2 0.02 0.16 0.13 -0.04 1.87 2.14 2or0B1 LYS 301 HB3 -0.02 -0.00 -0.16 -0.04 1.79 1.56 2or0B1 LYS 301 HG2 0.03 -0.08 0.00 -0.04 1.46 1.37 2or0B1 LYS 301 HG3 0.08 0.10 0.05 -0.04 1.46 1.65 2or0B1 LYS 301 HD2 0.12 0.01 -0.08 -0.04 1.69 1.69 2or0B1 LYS 301 HD3 -0.01 0.01 -0.09 -0.04 1.68 1.55 2or0B1 LYS 301 HE2 0.05 -0.06 -0.01 -0.04 2.99 2.92 2or0B1 LYS 301 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 2or0B1 VAL 302 H -0.05 0.56 -0.04 -0.55 8.24 8.16 2or0B1 VAL 302 HA -0.08 0.17 0.52 -0.75 4.13 3.99 2or0B1 VAL 302 HB -0.21 0.01 0.17 -0.04 2.12 2.05 2or0B1 VAL 302 HG13 -0.11 0.01 -0.00 -0.04 0.97 0.83 2or0B1 VAL 302 HG23 -0.06 0.03 0.02 -0.04 0.95 0.90 2or0B1 ASP 303 H -0.22 0.70 -0.02 -0.55 8.40 8.31 2or0B1 ASP 303 HA -0.14 0.02 0.45 -0.75 4.63 4.21 2or0B1 ASP 303 HB2 -0.34 0.05 0.16 -0.04 2.71 2.53 2or0B1 ASP 303 HB3 -0.02 0.05 0.14 -0.04 2.70 2.83 2or0B1 ALA 304 H -0.03 0.43 -0.31 -0.55 8.40 7.95 2or0B1 ALA 304 HA -0.00 0.05 0.70 -0.75 4.34 4.33 2or0B1 ALA 304 HB3 0.00 -0.03 0.15 -0.04 1.41 1.49 2or0B1 GLY 305 H -0.04 0.51 -0.42 -0.55 8.43 7.94 2or0B1 GLY 305 HA2 -0.03 0.08 0.32 -0.51 4.01 3.86 2or0B1 GLY 305 HA3 -0.02 -0.01 0.55 -0.51 4.01 4.02 2or0B1 LYS 306 H -0.03 0.46 -0.10 -0.55 8.42 8.20 2or0B1 LYS 306 HA -0.02 0.04 0.72 -0.75 4.32 4.30 2or0B1 LYS 306 HB2 -0.01 0.03 0.08 -0.04 1.87 1.93 2or0B1 LYS 306 HB3 -0.02 -0.02 0.03 -0.04 1.79 1.75 2or0B1 LYS 306 HG2 -0.01 -0.04 0.00 -0.04 1.46 1.37 2or0B1 LYS 306 HG3 -0.01 0.09 -0.14 -0.04 1.46 1.37 2or0B1 LYS 306 HD2 0.01 -0.03 0.01 -0.04 1.69 1.63 2or0B1 LYS 306 HD3 0.00 -0.06 0.00 -0.04 1.68 1.59 2or0B1 LYS 306 HE2 0.01 -0.04 0.00 -0.04 2.99 2.92 2or0B1 LYS 306 HE3 0.00 0.09 0.01 -0.04 2.99 3.05 2or0B1 GLU 307 H -0.03 0.06 0.15 -0.55 8.60 8.23 2or0B1 GLU 307 HA -0.06 0.27 0.88 -0.75 4.29 4.63 2or0B1 GLU 307 HB2 -0.03 -0.05 0.10 -0.04 2.09 2.07 2or0B1 GLU 307 HB3 -0.04 -0.03 -0.09 -0.04 1.99 1.79 2or0B1 GLU 307 HG2 -0.05 0.11 0.03 -0.04 2.34 2.40 2or0B1 GLU 307 HG3 -0.03 -0.00 -0.02 -0.04 2.34 2.25 2or0B1 ILE 308 H -0.11 0.27 0.13 -0.55 8.25 7.99 2or0B1 ILE 308 HA -0.16 0.04 0.66 -0.75 4.18 3.97 2or0B1 ILE 308 HB -0.31 0.07 0.19 -0.04 1.89 1.80 2or0B1 ILE 308 HG12 -0.38 -0.05 -0.04 -0.04 1.49 0.97 2or0B1 ILE 308 HG13 -0.19 0.02 -0.21 -0.04 1.21 0.78 2or0B1 ILE 308 HG23 -0.81 0.00 -0.12 -0.04 0.93 -0.04 2or0B1 ILE 308 HD13 -0.45 0.06 0.02 -0.04 0.88 0.47 2or0B1 THR 309 H -0.06 0.11 0.18 -0.55 8.28 7.96 2or0B1 THR 309 HA 0.01 0.17 0.33 -0.75 4.39 4.16 2or0B1 THR 309 HB 0.05 -0.02 0.17 -0.04 4.32 4.48 2or0B1 THR 309 HG23 0.00 0.06 0.07 -0.04 1.22 1.31 2or0B1 PHE 310 H 0.18 0.18 0.20 -0.55 8.34 8.35 2or0B1 PHE 310 HA -0.00 0.20 0.46 -0.75 4.62 4.52 2or0B1 PHE 310 HB2 -0.01 0.08 0.17 -0.04 3.15 3.36 2or0B1 PHE 310 HB3 0.00 -0.06 0.16 -0.04 3.06 3.13 2or0B1 PHE 310 HD2 0.01 -0.00 -0.06 -0.04 7.28 7.19 2or0B1 PHE 310 HE2 0.01 0.08 -0.03 -0.04 7.38 7.41 2or0B1 PHE 310 HZ 0.01 0.05 -0.05 -0.04 7.32 7.28 2or0B1 GLU 311 H 0.15 0.07 -0.11 -0.55 8.60 8.16 2or0B1 GLU 311 HA -0.02 0.14 0.46 -0.75 4.29 4.11 2or0B1 GLU 311 HB2 0.12 0.07 0.09 -0.04 2.09 2.33 2or0B1 GLU 311 HB3 0.06 -0.05 0.06 -0.04 1.99 2.02 2or0B1 GLU 311 HG2 0.03 -0.03 -0.18 -0.04 2.34 2.12 2or0B1 GLU 311 HG3 0.05 0.03 -0.00 -0.04 2.34 2.38 2or0B1 GLU 312 H 0.02 0.07 -0.26 -0.55 8.60 7.88 2or0B1 GLU 312 HA 0.09 0.05 0.41 -0.75 4.29 4.09 2or0B1 GLU 312 HB2 -0.04 0.12 0.08 -0.04 2.09 2.21 2or0B1 GLU 312 HB3 0.20 0.05 -0.02 -0.04 1.99 2.17 2or0B1 GLU 312 HG2 0.09 0.03 0.02 -0.04 2.34 2.44 2or0B1 GLU 312 HG3 0.04 -0.09 0.05 -0.04 2.34 2.30 2or0B1 ARG 313 H -0.06 0.53 -0.19 -0.55 8.46 8.18 2or0B1 ARG 313 HA 0.24 0.02 0.46 -0.75 4.34 4.30 2or0B1 ARG 313 HB2 -0.15 0.04 0.13 -0.04 1.90 1.89 2or0B1 ARG 313 HB3 -0.07 0.11 -0.07 -0.04 1.80 1.73 2or0B1 ARG 313 HG2 -0.02 -0.07 -0.02 -0.04 1.67 1.53 2or0B1 ARG 313 HG3 -0.24 -0.11 -0.05 -0.04 1.67 1.23 2or0B1 ARG 313 HD2 -0.08 -0.04 -0.00 -0.04 3.22 3.05 2or0B1 ARG 313 HD3 -0.08 0.09 -0.19 -0.04 3.22 3.00 2or0B1 ALA 314 H -0.26 0.53 -0.13 -0.55 8.40 8.00 2or0B1 ALA 314 HA -0.18 0.08 0.47 -0.75 4.34 3.96 2or0B1 ALA 314 HB3 -0.30 0.02 0.10 -0.04 1.41 1.19 2or0B1 ILE 315 H -0.02 0.54 -0.14 -0.55 8.25 8.08 2or0B1 ILE 315 HA -0.01 -0.01 0.55 -0.75 4.18 3.95 2or0B1 ILE 315 HB 0.03 0.10 0.15 -0.04 1.89 2.13 2or0B1 ILE 315 HG12 0.00 -0.05 0.02 -0.04 1.49 1.42 2or0B1 ILE 315 HG13 -0.00 0.12 0.09 -0.04 1.21 1.38 2or0B1 ILE 315 HG23 -0.00 -0.02 -0.06 -0.04 0.93 0.81 2or0B1 ILE 315 HD13 0.02 -0.03 -0.04 -0.04 0.88 0.79 2or0B1 GLY 316 H 0.07 0.52 -0.20 -0.55 8.43 8.28 2or0B1 GLY 316 HA2 -0.12 -0.04 0.44 -0.51 4.01 3.78 2or0B1 GLY 316 HA3 -0.03 0.11 0.31 -0.51 4.01 3.88 2or0B1 ARG 317 H -0.00 0.56 -0.17 -0.55 8.46 8.30 2or0B1 ARG 317 HA -0.02 0.07 0.53 -0.75 4.34 4.17 2or0B1 ARG 317 HB2 -0.02 0.12 0.17 -0.04 1.90 2.12 2or0B1 ARG 317 HB3 0.00 -0.05 -0.05 -0.04 1.80 1.66 2or0B1 ARG 317 HG2 0.01 0.02 -0.01 -0.04 1.67 1.65 2or0B1 ARG 317 HG3 0.00 0.02 0.01 -0.04 1.67 1.67 2or0B1 ARG 317 HD2 -0.01 -0.09 0.08 -0.04 3.22 3.16 2or0B1 ARG 317 HD3 0.01 0.12 0.06 -0.04 3.22 3.37 2or0B1 ARG 318 H -0.02 0.49 -0.12 -0.55 8.46 8.26 2or0B1 ARG 318 HA -0.00 -0.00 0.45 -0.75 4.34 4.03 2or0B1 ARG 318 HB2 -0.01 0.04 0.05 -0.04 1.90 1.95 2or0B1 ARG 318 HB3 -0.01 0.08 0.21 -0.04 1.80 2.04 2or0B1 ARG 318 HG2 -0.02 -0.00 -0.23 -0.04 1.67 1.37 2or0B1 ARG 318 HG3 -0.02 -0.07 0.00 -0.04 1.67 1.54 2or0B1 ARG 318 HD2 -0.02 -0.05 -0.01 -0.04 3.22 3.10 2or0B1 ARG 318 HD3 -0.01 0.03 0.02 -0.04 3.22 3.22 2or0B1 THR 319 H -0.03 0.70 -0.16 -0.55 8.28 8.24 2or0B1 THR 319 HA -0.02 -0.06 0.36 -0.75 4.39 3.92 2or0B1 THR 319 HB -0.06 0.18 0.18 -0.04 4.32 4.58 2or0B1 THR 319 HG23 -0.06 -0.02 -0.17 -0.04 1.22 0.93 2or0B1 GLN 320 H -0.03 0.57 -0.14 -0.55 8.47 8.33 2or0B1 GLN 320 HA -0.02 -0.06 0.41 -0.75 4.36 3.94 2or0B1 GLN 320 HB2 -0.06 -0.01 0.12 -0.04 2.15 2.17 2or0B1 GLN 320 HB3 -0.03 0.14 0.24 -0.04 2.02 2.33 2or0B1 GLN 320 HG2 0.00 -0.15 -0.09 -0.04 2.40 2.13 2or0B1 GLN 320 HG3 -0.08 -0.01 -0.10 -0.04 2.39 2.16 2or0B1 GLN 320 HE21 0.01 0.40 -0.02 -0.04 6.97 7.32 2or0B1 GLN 320 HE22 0.13 -0.19 -0.19 -0.04 7.69 7.41 2or0B1 ILE 321 H 0.05 0.70 -0.04 -0.55 8.25 8.41 2or0B1 ILE 321 HA 0.26 0.05 0.56 -0.75 4.18 4.30 2or0B1 ILE 321 HB 0.06 0.04 0.18 -0.04 1.89 2.13 2or0B1 ILE 321 HG12 0.17 0.13 0.02 -0.04 1.49 1.77 2or0B1 ILE 321 HG13 0.08 0.02 0.12 -0.04 1.21 1.38 2or0B1 ILE 321 HG23 0.18 -0.03 -0.19 -0.04 0.93 0.85 2or0B1 ILE 321 HD13 0.06 -0.03 -0.11 -0.04 0.88 0.76 2or0B1 ALA 322 H 0.04 0.73 -0.06 -0.55 8.40 8.57 2or0B1 ALA 322 HA 0.06 -0.05 0.43 -0.75 4.34 4.03 2or0B1 ALA 322 HB3 -0.00 0.01 0.09 -0.04 1.41 1.46 2or0B1 ALA 323 H 0.04 0.56 -0.28 -0.55 8.40 8.17 2or0B1 ALA 323 HA 0.02 -0.06 0.40 -0.75 4.34 3.94 2or0B1 ALA 323 HB3 -0.00 0.04 0.11 -0.04 1.41 1.52 2or0B1 ALA 324 H 0.06 0.52 -0.15 -0.55 8.40 8.28 2or0B1 ALA 324 HA -0.11 -0.02 0.53 -0.75 4.34 3.98 2or0B1 ALA 324 HB3 -0.38 0.04 0.11 -0.04 1.41 1.14 2or0B1 TRP 325 H 0.35 0.49 -0.05 -0.55 7.97 8.21 2or0B1 TRP 325 HA -0.08 0.02 0.45 -0.75 4.62 4.24 2or0B1 TRP 325 HB2 -0.03 0.10 0.18 -0.04 3.23 3.44 2or0B1 TRP 325 HB3 -0.02 -0.08 0.02 -0.04 3.23 3.11 2or0B1 TRP 325 HD1 -0.02 0.34 0.11 -0.04 7.22 7.60 2or0B1 TRP 325 HE1 0.06 0.62 0.16 -0.04 10.20 11.00 2or0B1 TRP 325 HE3 0.00 -0.06 0.01 -0.04 7.59 7.50 2or0B1 TRP 325 HZ2 0.05 0.03 0.03 -0.04 7.44 7.51 2or0B1 TRP 325 HZ3 0.02 -0.05 -0.00 -0.04 7.13 7.06 2or0B1 TRP 325 HH2 0.03 -0.04 0.00 -0.04 7.19 7.14 2or0B1 ARG 326 H 0.15 0.69 -0.11 -0.55 8.46 8.65 2or0B1 ARG 326 HA 0.09 -0.03 0.32 -0.75 4.34 3.96 2or0B1 ARG 326 HB2 0.06 0.07 0.09 -0.04 1.90 2.09 2or0B1 ARG 326 HB3 0.04 0.10 0.12 -0.04 1.80 2.03 2or0B1 ARG 326 HG2 0.02 -0.04 -0.19 -0.04 1.67 1.42 2or0B1 ARG 326 HG3 0.04 -0.07 0.03 -0.04 1.67 1.62 2or0B1 ARG 326 HD2 0.01 0.06 -0.02 -0.04 3.22 3.23 2or0B1 ARG 326 HD3 0.01 -0.07 0.02 -0.04 3.22 3.14 2or0B1 ALA 327 H 0.00 0.53 -0.22 -0.55 8.40 8.16 2or0B1 ALA 327 HA -0.00 -0.03 0.36 -0.75 4.34 3.91 2or0B1 ALA 327 HB3 -0.04 0.03 0.09 -0.04 1.41 1.45 2or0B1 VAL 328 H -0.11 0.61 -0.11 -0.55 8.24 8.08 2or0B1 VAL 328 HA -0.16 -0.01 0.47 -0.75 4.13 3.68 2or0B1 VAL 328 HB -0.32 0.09 0.11 -0.04 2.12 1.96 2or0B1 VAL 328 HG13 -0.71 -0.03 -0.14 -0.04 0.97 0.05 2or0B1 VAL 328 HG23 -0.34 0.06 0.01 -0.04 0.95 0.64 2or0B1 ARG 329 H 0.00 0.68 -0.09 -0.55 8.46 8.50 2or0B1 ARG 329 HA 0.08 -0.01 0.44 -0.75 4.34 4.10 2or0B1 ARG 329 HB2 0.08 0.14 0.14 -0.04 1.90 2.23 2or0B1 ARG 329 HB3 0.09 -0.08 0.00 -0.04 1.80 1.78 2or0B1 ARG 329 HG2 0.14 -0.07 0.03 -0.04 1.67 1.72 2or0B1 ARG 329 HG3 0.17 0.19 0.07 -0.04 1.67 2.06 2or0B1 ARG 329 HD2 0.16 0.01 -0.06 -0.04 3.22 3.29 2or0B1 ARG 329 HD3 0.13 -0.05 -0.02 -0.04 3.22 3.23 2or0B1 ALA 330 H 0.03 0.56 -0.18 -0.55 8.40 8.26 2or0B1 ALA 330 HA 0.04 -0.03 0.48 -0.75 4.34 4.09 2or0B1 ALA 330 HB3 0.02 0.02 0.16 -0.04 1.41 1.57 2or0B1 ALA 331 H 0.04 0.59 -0.11 -0.55 8.40 8.37 2or0B1 ALA 331 HA 0.08 -0.01 0.46 -0.75 4.34 4.12 2or0B1 ALA 331 HB3 0.09 0.02 0.11 -0.04 1.41 1.58 2or0B1 ASP 332 H 0.17 0.67 -0.10 -0.55 8.40 8.59 2or0B1 ASP 332 HA 0.48 -0.03 0.50 -0.75 4.63 4.83 2or0B1 ASP 332 HB2 0.19 0.23 0.18 -0.04 2.71 3.27 2or0B1 ASP 332 HB3 0.26 -0.08 -0.04 -0.04 2.70 2.81 2or0B1 GLU 333 H 0.10 0.50 -0.20 -0.55 8.60 8.45 2or0B1 GLU 333 HA 0.05 0.01 0.45 -0.75 4.29 4.04 2or0B1 GLU 333 HB2 0.04 0.18 0.14 -0.04 2.09 2.40 2or0B1 GLU 333 HB3 0.02 -0.07 0.02 -0.04 1.99 1.91 2or0B1 GLU 333 HG2 0.06 0.25 0.06 -0.04 2.34 2.68 2or0B1 GLU 333 HG3 0.04 -0.05 -0.00 -0.04 2.34 2.29 2or0B1 ILE 334 H 0.05 0.37 -0.24 -0.55 8.25 7.87 2or0B1 ILE 334 HA -0.12 0.04 0.50 -0.75 4.18 3.84 2or0B1 ILE 334 HB 0.02 0.13 0.14 -0.04 1.89 2.14 2or0B1 ILE 334 HG12 -0.07 -0.08 0.03 -0.04 1.49 1.33 2or0B1 ILE 334 HG13 -0.01 0.09 0.06 -0.04 1.21 1.30 2or0B1 ILE 334 HG23 -0.27 -0.02 -0.11 -0.04 0.93 0.49 2or0B1 ILE 334 HD13 0.01 -0.02 -0.02 -0.04 0.88 0.81 2or0B1 PHE 335 H 0.16 0.67 0.07 -0.55 8.34 8.69 2or0B1 PHE 335 HA -0.17 0.02 0.47 -0.75 4.62 4.19 2or0B1 PHE 335 HB2 -0.13 0.03 0.11 -0.04 3.15 3.12 2or0B1 PHE 335 HB3 -0.38 0.06 0.09 -0.04 3.06 2.78 2or0B1 PHE 335 HD2 -0.76 -0.00 -0.04 -0.04 7.28 6.44 2or0B1 PHE 335 HE2 -0.73 0.09 0.01 -0.04 7.38 6.71 2or0B1 PHE 335 HZ -0.40 0.07 -0.05 -0.04 7.32 6.90 2or0B1 ALA 336 H -0.02 0.58 -0.31 -0.55 8.40 8.10 2or0B1 ALA 336 HA -0.25 0.01 0.45 -0.75 4.34 3.79 2or0B1 ALA 336 HB3 -0.03 0.01 0.08 -0.04 1.41 1.43 2or0B1 ARG 337 H -0.15 0.37 -0.58 -0.55 8.46 7.55 2or0B1 ARG 337 HA -0.10 0.09 0.82 -0.75 4.34 4.39 2or0B1 ARG 337 HB2 -0.12 0.15 0.15 -0.04 1.90 2.03 2or0B1 ARG 337 HB3 -0.07 -0.14 0.19 -0.04 1.80 1.75 2or0B1 ARG 337 HG2 -0.04 -0.08 -0.01 -0.04 1.67 1.50 2or0B1 ARG 337 HG3 -0.05 0.06 -0.14 -0.04 1.67 1.49 2or0B1 ARG 337 HD2 -0.03 0.13 -0.02 -0.04 3.22 3.26 2or0B1 ARG 337 HD3 -0.02 -0.13 0.03 -0.04 3.22 3.06 2or0B1 ALA 338 H -0.31 0.45 -0.25 -0.55 8.40 7.75 2or0B1 ALA 338 HA 0.02 0.09 0.57 -0.75 4.34 4.27 2or0B1 ALA 338 HB3 -0.18 0.03 0.12 -0.04 1.41 1.34 2or0B1 GLY 339 H -0.22 0.14 -0.16 -0.55 8.43 7.64 2or0B1 GLY 339 HA2 -0.11 0.05 0.28 -0.51 4.01 3.72 2or0B1 GLY 339 HA3 -0.08 0.11 0.60 -0.51 4.01 4.13 2or0B1 GLY 340 H -0.06 0.16 0.16 -0.55 8.43 8.14 2or0B1 GLY 340 HA2 -0.08 0.12 0.37 -0.51 4.01 3.91 2or0B1 GLY 340 HA3 -0.02 0.05 0.34 -0.51 4.01 3.87 2or0B1 GLY 341 H -0.02 0.09 -0.15 -0.55 8.43 7.80 2or0B1 GLY 341 HA2 0.07 0.05 0.41 -0.51 4.01 4.03 2or0B1 GLY 341 HA3 -0.00 0.07 0.29 -0.51 4.01 3.86 2or0B1 ALA 342 H -0.06 0.23 -0.40 -0.55 8.40 7.62 2or0B1 ALA 342 HA 0.05 0.07 0.44 -0.75 4.34 4.15 2or0B1 ALA 342 HB3 -0.14 0.06 0.01 -0.04 1.41 1.30 2or0B1 LEU 343 H -0.02 0.29 -0.53 -0.55 8.37 7.56 2or0B1 LEU 343 HA -0.01 0.10 0.59 -0.75 4.35 4.28 2or0B1 LEU 343 HB2 -0.14 0.14 0.08 -0.04 1.64 1.67 2or0B1 LEU 343 HB3 -0.15 -0.07 0.08 -0.04 1.64 1.45 2or0B1 LEU 343 HG -0.16 0.02 0.04 -0.04 1.64 1.51 2or0B1 LEU 343 HD13 -0.10 -0.02 0.03 -0.04 0.93 0.80 2or0B1 LEU 343 HD23 -0.18 -0.00 -0.04 -0.04 0.89 0.63 2or0B1 HIS 344 H 0.16 0.36 -0.26 -0.55 8.41 8.12 2or0B1 HIS 344 HA 0.02 0.02 0.47 -0.75 4.63 4.38 2or0B1 HIS 344 HB2 0.02 0.25 0.21 -0.04 3.26 3.69 2or0B1 HIS 344 HB3 0.05 -0.18 0.07 -0.04 3.20 3.09 2or0B1 HIS 344 HD2 0.04 -0.04 0.04 -0.04 6.97 6.97 2or0B1 HIS 344 HE1 -0.01 -0.03 -0.03 -0.04 7.75 7.63 2or0B1 TYR 345 H 0.19 0.12 0.20 -0.55 8.29 8.26 2or0B1 TYR 345 HA 0.07 0.18 0.47 -0.75 4.56 4.52 2or0B1 TYR 345 HB2 0.04 -0.06 0.15 -0.04 3.06 3.15 2or0B1 TYR 345 HB3 0.04 0.00 0.02 -0.04 2.98 3.00 2or0B1 TYR 345 HD2 0.01 -0.03 0.07 -0.04 7.15 7.17 2or0B1 TYR 345 HE2 -0.00 -0.02 0.02 -0.04 6.85 6.81 2or0B1 LYS 346 H 0.20 -0.01 -0.34 -0.55 8.42 7.71 2or0B1 LYS 346 HA 0.11 0.06 0.40 -0.75 4.32 4.14 2or0B1 LYS 346 HB2 0.07 0.01 0.09 -0.04 1.87 1.99 2or0B1 LYS 346 HB3 0.10 -0.06 0.06 -0.04 1.79 1.85 2or0B1 LYS 346 HG2 0.12 -0.07 -0.04 -0.04 1.46 1.43 2or0B1 LYS 346 HG3 0.06 0.08 -0.26 -0.04 1.46 1.29 2or0B1 LYS 346 HD2 -0.03 0.01 -0.03 -0.04 1.69 1.61 2or0B1 LYS 346 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.65 2or0B1 LYS 346 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 2or0B1 LYS 346 HE3 0.07 -0.03 0.01 -0.04 2.99 3.00 2or0B1 THR 347 H 0.12 0.49 -0.39 -0.55 8.28 7.94 2or0B1 THR 347 HA 0.08 0.17 0.92 -0.75 4.39 4.81 2or0B1 THR 347 HB 0.07 -0.03 0.08 -0.04 4.32 4.40 2or0B1 THR 347 HG23 0.06 -0.04 -0.10 -0.04 1.22 1.10 2or0B1 PRO 348 HA 0.15 0.10 0.32 -0.51 4.44 4.51 2or0B1 PRO 348 HB2 0.34 0.01 0.16 -0.04 2.28 2.75 2or0B1 PRO 348 HB3 0.18 0.03 0.10 -0.04 2.02 2.29 2or0B1 PRO 348 HG2 0.11 0.03 0.14 -0.04 2.03 2.26 2or0B1 PRO 348 HG3 0.10 0.04 0.11 -0.04 2.03 2.24 2or0B1 PRO 348 HD2 0.08 0.09 0.21 -0.04 3.68 4.02 2or0B1 PRO 348 HD3 0.08 0.20 0.22 -0.04 3.65 4.11 2or0B1 GLN 350 HA -0.13 -0.10 0.36 -0.75 4.36 3.73 2or0B1 GLN 350 HB2 0.00 -0.10 0.01 -0.04 2.15 2.02 2or0B1 GLN 350 HB3 0.23 0.30 0.15 -0.04 2.02 2.66 2or0B1 GLN 350 HG2 -0.06 0.08 -0.34 -0.04 2.40 2.03 2or0B1 GLN 350 HG3 0.07 0.11 -0.08 -0.04 2.39 2.45 2or0B1 GLN 350 HE21 0.10 -0.12 0.00 -0.04 6.97 6.90 2or0B1 GLN 350 HE22 0.06 0.65 0.07 -0.04 7.69 8.44 2or0B1 ARG 351 H 0.11 0.51 -0.72 -0.55 8.46 7.81 2or0B1 ARG 351 HA -0.01 0.03 0.64 -0.75 4.34 4.24 2or0B1 ARG 351 HB2 0.03 0.10 0.12 -0.04 1.90 2.11 2or0B1 ARG 351 HB3 -0.07 0.16 0.22 -0.04 1.80 2.07 2or0B1 ARG 351 HG2 -0.26 -0.12 -0.06 -0.04 1.67 1.19 2or0B1 ARG 351 HG3 -0.07 -0.07 0.11 -0.04 1.67 1.61 2or0B1 ARG 351 HD2 -0.06 -0.12 0.00 -0.04 3.22 3.00 2or0B1 ARG 351 HD3 0.02 0.09 0.01 -0.04 3.22 3.30 2or0B1 PHE 352 H 0.28 0.49 0.17 -0.55 8.34 8.73 2or0B1 PHE 352 HA -0.00 -0.03 0.56 -0.75 4.62 4.39 2or0B1 PHE 352 HB2 0.06 0.02 -0.00 -0.04 3.15 3.18 2or0B1 PHE 352 HB3 0.03 0.15 0.01 -0.04 3.06 3.21 2or0B1 PHE 352 HD2 0.03 0.13 0.09 -0.04 7.28 7.49 2or0B1 PHE 352 HE2 0.03 0.09 -0.09 -0.04 7.38 7.36 2or0B1 PHE 352 HZ 0.02 0.18 -0.28 -0.04 7.32 7.20 2or0B1 TRP 353 H 0.23 0.18 -0.31 -0.55 7.97 7.52 2or0B1 TRP 353 HA -0.09 0.04 0.41 -0.75 4.62 4.23 2or0B1 TRP 353 HB2 -0.49 0.00 0.06 -0.04 3.23 2.77 2or0B1 TRP 353 HB3 -0.66 0.17 0.14 -0.04 3.23 2.83 2or0B1 TRP 353 HD1 -0.05 -0.01 -0.12 -0.04 7.22 6.99 2or0B1 TRP 353 HE1 0.13 -0.02 -0.02 -0.04 10.20 10.25 2or0B1 TRP 353 HE3 -0.50 0.14 0.02 -0.04 7.59 7.21 2or0B1 TRP 353 HZ2 -0.14 -0.01 -0.04 -0.04 7.44 7.21 2or0B1 TRP 353 HZ3 -0.16 0.01 -0.02 -0.04 7.13 6.93 2or0B1 TRP 353 HH2 -0.11 -0.02 -0.03 -0.04 7.19 6.99 2or0B1 ARG 354 H 0.01 0.64 -0.05 -0.55 8.46 8.51 2or0B1 ARG 354 HA -0.65 0.03 0.42 -0.75 4.34 3.38 2or0B1 ARG 354 HB2 -0.08 0.04 0.29 -0.04 1.90 2.11 2or0B1 ARG 354 HB3 -0.17 0.06 0.09 -0.04 1.80 1.74 2or0B1 ARG 354 HG2 -0.16 -0.09 0.06 -0.04 1.67 1.44 2or0B1 ARG 354 HG3 0.20 0.12 0.12 -0.04 1.67 2.06 2or0B1 ARG 354 HD2 -0.00 0.29 0.17 -0.04 3.22 3.63 2or0B1 ARG 354 HD3 0.06 -0.06 0.05 -0.04 3.22 3.22 2or0B1 ASP 355 H -0.15 0.66 -0.08 -0.55 8.40 8.29 2or0B1 ASP 355 HA -0.20 -0.20 0.46 -0.75 4.63 3.93 2or0B1 ASP 355 HB2 -0.13 0.19 0.19 -0.04 2.71 2.92 2or0B1 ASP 355 HB3 -0.14 -0.02 0.02 -0.04 2.70 2.52 2or0B1 ALA 356 H -0.16 0.63 -0.17 -0.55 8.40 8.16 2or0B1 ALA 356 HA -0.15 0.02 0.45 -0.75 4.34 3.90 2or0B1 ALA 356 HB3 -0.23 0.04 0.06 -0.04 1.41 1.24 2or0B1 HIS 357 H -0.37 0.41 -0.21 -0.55 8.41 7.69 2or0B1 HIS 357 HA -0.33 0.06 0.54 -0.75 4.63 4.15 2or0B1 HIS 357 HB2 -0.62 0.11 0.12 -0.04 3.26 2.84 2or0B1 HIS 357 HB3 -0.39 -0.03 -0.04 -0.04 3.20 2.70 2or0B1 HIS 357 HD2 -1.48 0.25 -0.00 -0.04 6.97 5.70 2or0B1 HIS 357 HE1 -0.11 -0.02 -0.06 -0.04 7.75 7.53 2or0B1 ALA 358 H -0.23 0.49 -0.09 -0.55 8.40 8.03 2or0B1 ALA 358 HA -0.14 0.03 0.47 -0.75 4.34 3.95 2or0B1 ALA 358 HB3 -0.23 -0.00 -0.08 -0.04 1.41 1.06 2or0B1 GLY 359 H -0.24 0.56 -0.20 -0.55 8.43 8.00 2or0B1 GLY 359 HA2 -0.43 -0.00 0.37 -0.51 4.01 3.43 2or0B1 GLY 359 HA3 -0.11 0.05 0.27 -0.51 4.01 3.71 2or0B1 LEU 360 H -0.18 0.43 -0.20 -0.55 8.37 7.87 2or0B1 LEU 360 HA -0.22 0.03 0.44 -0.75 4.35 3.85 2or0B1 LEU 360 HB2 -0.45 0.07 0.13 -0.04 1.64 1.35 2or0B1 LEU 360 HB3 -0.35 0.08 0.06 -0.04 1.64 1.39 2or0B1 LEU 360 HG -0.82 0.02 -0.02 -0.04 1.64 0.78 2or0B1 LEU 360 HD13 -1.06 0.01 -0.07 -0.04 0.93 -0.24 2or0B1 LEU 360 HD23 -0.95 -0.03 -0.02 -0.04 0.89 -0.15 2or0B1 ALA 361 H 0.02 0.30 -0.61 -0.55 8.40 7.57 2or0B1 ALA 361 HA 0.05 0.02 0.36 -0.75 4.34 4.02 2or0B1 ALA 361 HB3 0.09 0.02 0.08 -0.04 1.41 1.55 2or0B1 HIS 362 H 0.35 0.40 -0.46 -0.55 8.41 8.16 2or0B1 HIS 362 HA 0.05 0.02 0.39 -0.75 4.63 4.33 2or0B1 HIS 362 HB2 0.28 0.07 0.13 -0.04 3.26 3.70 2or0B1 HIS 362 HB3 0.02 0.05 0.05 -0.04 3.20 3.27 2or0B1 HIS 362 HD2 -0.73 0.02 0.05 -0.04 6.97 6.27 2or0B1 HIS 362 HE1 0.01 0.06 0.02 -0.04 7.75 7.81 2or0B1 ALA 363 H -0.58 0.13 0.19 -0.55 8.40 7.59 2or0B1 ALA 363 HA 0.05 0.10 0.40 -0.75 4.34 4.13 2or0B1 ALA 363 HB3 -0.04 0.02 0.13 -0.04 1.41 1.47 2or0B1 VAL 364 H 0.48 0.04 -0.25 -0.55 8.24 7.96 2or0B1 VAL 364 HA 0.02 0.16 0.51 -0.75 4.13 4.07 2or0B1 VAL 364 HB -0.25 0.07 0.13 -0.04 2.12 2.02 2or0B1 VAL 364 HG13 -0.28 -0.00 -0.03 -0.04 0.97 0.62 2or0B1 VAL 364 HG23 -0.68 -0.01 -0.11 -0.04 0.95 0.10 2or0B1 HIS 365 H 0.07 0.45 -0.50 -0.55 8.41 7.89 2or0B1 HIS 365 HA 0.19 0.17 0.88 -0.75 4.63 5.11 2or0B1 HIS 365 HB2 0.10 0.32 0.06 -0.04 3.26 3.70 2or0B1 HIS 365 HB3 0.11 -0.10 0.14 -0.04 3.20 3.31 2or0B1 HIS 365 HD2 0.06 0.11 -0.09 -0.04 6.97 7.00 2or0B1 HIS 365 HE1 0.15 -0.03 -0.19 -0.04 7.75 7.64 2or0B1 VAL 366 H 0.19 0.29 -0.11 -0.55 8.24 8.07 2or0B1 VAL 366 HA 0.31 0.03 0.47 -0.75 4.13 4.19 2or0B1 VAL 366 HB 0.12 0.11 0.18 -0.04 2.12 2.49 2or0B1 VAL 366 HG13 0.10 -0.05 -0.05 -0.04 0.97 0.93 2or0B1 VAL 366 HG23 0.14 0.00 0.07 -0.04 0.95 1.11 2or0B1 PRO 367 HA 0.02 0.20 0.54 -0.51 4.44 4.69 2or0B1 PRO 367 HB2 -0.30 -0.05 -0.02 -0.04 2.28 1.86 2or0B1 PRO 367 HB3 -0.41 0.11 0.05 -0.04 2.02 1.73 2or0B1 PRO 367 HG2 -0.26 -0.06 0.12 -0.04 2.03 1.78 2or0B1 PRO 367 HG3 -0.95 0.05 0.10 -0.04 2.03 1.19 2or0B1 PRO 367 HD2 0.14 -0.02 0.24 -0.04 3.68 4.00 2or0B1 PRO 367 HD3 0.48 0.32 0.32 -0.04 3.65 4.73 2or0B1 GLY 368 H 0.00 0.15 0.02 -0.55 8.43 8.07 2or0B1 GLY 368 HA2 -0.03 0.02 0.17 -0.51 4.01 3.67 2or0B1 GLY 368 HA3 0.01 0.06 0.31 -0.51 4.01 3.89 2or0B1 PRO 369 HA 0.03 0.03 0.50 -0.51 4.44 4.49 2or0B1 PRO 369 HB2 0.03 0.13 0.00 -0.04 2.28 2.40 2or0B1 PRO 369 HB3 0.00 0.05 0.09 -0.04 2.02 2.12 2or0B1 PRO 369 HG2 0.04 0.10 0.03 -0.04 2.03 2.16 2or0B1 PRO 369 HG3 0.03 0.01 0.06 -0.04 2.03 2.09 2or0B1 PRO 369 HD2 0.05 0.19 -0.12 -0.04 3.68 3.76 2or0B1 PRO 369 HD3 0.04 0.02 0.12 -0.04 3.65 3.80 2or0B1 THR 370 H 0.03 0.23 -0.31 -0.55 8.28 7.68 2or0B1 THR 370 HA 0.02 0.08 0.43 -0.75 4.39 4.17 2or0B1 THR 370 HB 0.02 0.08 0.04 -0.04 4.32 4.43 2or0B1 THR 370 HG23 0.00 -0.01 -0.12 -0.04 1.22 1.06 2or0B1 ASN 371 H 0.01 0.65 0.02 -0.55 8.53 8.66 2or0B1 ASN 371 HA 0.00 0.01 0.50 -0.75 4.76 4.52 2or0B1 ASN 371 HB2 -0.02 0.09 0.12 -0.04 2.88 3.04 2or0B1 ASN 371 HB3 -0.03 -0.07 -0.03 -0.04 2.79 2.63 2or0B1 ASN 371 HD21 -0.17 -0.01 -0.01 -0.04 7.03 6.79 2or0B1 ASN 371 HD22 -0.14 -0.06 -0.09 -0.04 7.74 7.42 2or0B1 HIS 372 H 0.13 0.60 -0.12 -0.55 8.41 8.48 2or0B1 HIS 372 HA -0.00 -0.03 0.43 -0.75 4.63 4.28 2or0B1 HIS 372 HB2 -0.00 -0.01 0.11 -0.04 3.26 3.31 2or0B1 HIS 372 HB3 0.01 0.14 0.21 -0.04 3.20 3.52 2or0B1 HIS 372 HD2 0.01 -0.02 -0.02 -0.04 6.97 6.90 2or0B1 HIS 372 HE1 0.02 -0.02 -0.04 -0.04 7.75 7.66 2or0B1 ALA 373 H 0.07 0.76 0.00 -0.55 8.40 8.68 2or0B1 ALA 373 HA 0.07 -0.05 0.34 -0.75 4.34 3.94 2or0B1 ALA 373 HB3 0.04 0.02 0.12 -0.04 1.41 1.55 2or0B1 SER 374 H 0.04 0.75 -0.04 -0.55 8.46 8.66 2or0B1 SER 374 HA 0.02 -0.01 0.46 -0.75 4.49 4.21 2or0B1 SER 374 HB2 -0.00 -0.10 -0.09 -0.04 3.95 3.71 2or0B1 SER 374 HB3 -0.02 0.10 -0.04 -0.04 3.93 3.94 2or0B1 ALA 375 H 0.05 0.60 -0.16 -0.55 8.40 8.34 2or0B1 ALA 375 HA 0.02 -0.01 0.49 -0.75 4.34 4.09 2or0B1 ALA 375 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 2or0B1 LEU 376 H 0.12 0.71 -0.11 -0.55 8.37 8.54 2or0B1 LEU 376 HA 0.07 -0.04 0.44 -0.75 4.35 4.07 2or0B1 LEU 376 HB2 0.22 0.02 0.06 -0.04 1.64 1.89 2or0B1 LEU 376 HB3 0.13 0.19 0.11 -0.04 1.64 2.02 2or0B1 LEU 376 HG 0.08 -0.02 -0.45 -0.04 1.64 1.21 2or0B1 LEU 376 HD13 0.07 -0.03 -0.02 -0.04 0.93 0.91 2or0B1 LEU 376 HD23 0.07 -0.00 -0.16 -0.04 0.89 0.76 2or0B1 THR 377 H 0.09 0.52 -0.15 -0.55 8.28 8.19 2or0B1 THR 377 HA 0.09 0.29 0.43 -0.75 4.39 4.44 2or0B1 THR 377 HB 0.14 -0.09 0.11 -0.04 4.32 4.44 2or0B1 THR 377 HG23 0.23 0.09 0.05 -0.04 1.22 1.55 2or0B1 GLN 378 H 0.05 0.40 -0.28 -0.55 8.47 8.10 2or0B1 GLN 378 HA 0.03 0.02 0.54 -0.75 4.36 4.20 2or0B1 GLN 378 HB2 0.02 0.12 0.18 -0.04 2.15 2.43 2or0B1 GLN 378 HB3 0.02 -0.08 0.09 -0.04 2.02 2.00 2or0B1 GLN 378 HG2 0.03 -0.07 0.02 -0.04 2.40 2.34 2or0B1 GLN 378 HG3 0.03 0.26 0.08 -0.04 2.39 2.72 2or0B1 GLN 378 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.89 2or0B1 GLN 378 HE22 0.01 -0.01 0.02 -0.04 7.69 7.67 2or0B1 LEU 379 H 0.04 0.48 -0.14 -0.55 8.37 8.19 2or0B1 LEU 379 HA 0.02 0.06 0.70 -0.75 4.35 4.38 2or0B1 LEU 379 HB2 0.03 0.11 0.16 -0.04 1.64 1.90 2or0B1 LEU 379 HB3 0.02 -0.07 0.13 -0.04 1.64 1.68 2or0B1 LEU 379 HG 0.01 -0.04 0.06 -0.04 1.64 1.63 2or0B1 LEU 379 HD13 0.01 0.01 -0.07 -0.04 0.93 0.83 2or0B1 LEU 379 HD23 0.00 -0.03 -0.01 -0.04 0.89 0.82 2or0B1 GLY 380 H 0.04 0.34 -0.67 -0.55 8.43 7.59 2or0B1 GLY 380 HA2 0.03 0.05 0.31 -0.51 4.01 3.89 2or0B1 GLY 380 HA3 0.02 -0.02 0.41 -0.51 4.01 3.92 2or0B1 GLY 381 H 0.04 0.38 -0.21 -0.55 8.43 8.09 2or0B1 GLY 381 HA2 0.02 0.09 0.68 -0.51 4.01 4.29 2or0B1 GLY 381 HA3 0.04 -0.04 0.20 -0.51 4.01 3.69 2or0B1 GLU 382 H 0.02 0.16 0.00 -0.55 8.60 8.23 2or0B1 GLU 382 HA 0.02 0.19 0.78 -0.75 4.29 4.52 2or0B1 GLU 382 HB2 -0.02 -0.00 -0.20 -0.04 2.09 1.83 2or0B1 GLU 382 HB3 -0.04 -0.06 0.06 -0.04 1.99 1.91 2or0B1 GLU 382 HG2 -0.10 -0.08 -0.02 -0.04 2.34 2.10 2or0B1 GLU 382 HG3 -0.16 0.15 -0.06 -0.04 2.34 2.23 2or0B1 PRO 383 HA 0.01 -0.02 0.44 -0.51 4.44 4.35 2or0B1 PRO 383 HB2 0.11 0.12 -0.09 -0.04 2.28 2.38 2or0B1 PRO 383 HB3 0.06 0.01 0.09 -0.04 2.02 2.14 2or0B1 PRO 383 HG2 0.44 0.05 0.01 -0.04 2.03 2.49 2or0B1 PRO 383 HG3 0.16 0.09 0.07 -0.04 2.03 2.31 2or0B1 PRO 383 HD2 0.07 0.08 0.15 -0.04 3.68 3.94 2or0B1 PRO 383 HD3 0.12 0.16 -0.04 -0.04 3.65 3.84 2or0B1 GLN 384 H -0.02 0.11 0.19 -0.55 8.47 8.20 2or0B1 GLN 384 HA -0.04 0.27 0.55 -0.75 4.36 4.39 2or0B1 GLN 384 HB2 -0.02 -0.07 0.03 -0.04 2.15 2.04 2or0B1 GLN 384 HB3 -0.04 0.07 0.05 -0.04 2.02 2.07 2or0B1 GLN 384 HG2 -0.02 -0.03 -0.03 -0.04 2.40 2.28 2or0B1 GLN 384 HG3 -0.01 -0.06 -0.03 -0.04 2.39 2.25 2or0B1 GLN 384 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.87 2or0B1 GLN 384 HE22 -0.01 -0.05 -0.02 -0.04 7.69 7.57 2or0B1 GLY 385 H -0.02 0.11 0.02 -0.55 8.43 7.99 2or0B1 GLY 385 HA2 -0.01 0.04 0.23 -0.51 4.01 3.76 2or0B1 GLY 385 HA3 -0.01 0.07 0.27 -0.51 4.01 3.83 2or0B1 ARG 388 HA 0.29 -0.07 0.11 -0.75 4.34 3.92 2or0B1 ARG 388 HB2 0.05 0.09 0.10 -0.04 1.90 2.10 2or0B1 ARG 388 HB3 0.14 -0.05 0.02 -0.04 1.80 1.87 2or0B1 ARG 388 HG2 -0.01 -0.02 -0.29 -0.04 1.67 1.30 2or0B1 ARG 388 HG3 -0.00 -0.14 -1.01 -0.04 1.67 0.47 2or0B1 ARG 388 HD2 -0.13 0.08 -0.04 -0.04 3.22 3.08 2or0B1 ARG 388 HD3 -0.07 -0.05 -0.10 -0.04 3.22 2.96 2or0B1 ALA 389 H 0.07 0.12 -0.39 -0.55 8.40 7.65 2or0B1 ALA 389 HA 0.08 0.09 0.15 -0.75 4.34 3.91 2or0B1 ALA 389 HB3 0.06 -0.02 0.00 -0.04 1.41 1.42 2or0B1 ILE 391 HA -0.00 -0.04 0.05 -0.75 4.18 3.44 2or0B1 ILE 391 HB 0.02 0.16 -0.21 -0.04 1.89 1.82 2or0B1 ILE 391 HG12 -0.10 -0.06 0.02 -0.04 1.49 1.30 2or0B1 ILE 391 HG13 0.01 0.21 0.20 -0.04 1.21 1.59 2or0B1 ILE 391 HG23 -0.68 -0.04 -0.11 -0.04 0.93 0.06 2or0B1 ILE 391 HD13 -0.09 -0.03 -0.10 -0.04 0.88 0.61