============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. TRP 7 1.040 20.464 69.247 12.771 -99.200 -91.000 TRP6 7 1.020 21.673 69.228 14.818 -99.200 -91.000 TYR 22 0.840 9.163 52.534 9.818 -99.200 -91.000 HIS 28 0.900 7.869 67.353 16.240 -99.200 -91.000 HIS 33 0.900 22.884 72.610 26.865 -99.200 -91.000 HIS 38 0.900 17.876 71.177 26.737 -99.200 -91.000 TYR 47 0.840 12.754 79.610 12.910 -99.200 -91.000 HIS 50 0.900 23.321 79.034 15.752 -99.200 -91.000 TRP 51 1.040 19.286 77.796 15.867 -99.200 -91.000 TRP6 51 1.020 17.248 77.919 17.080 -99.200 -91.000 HIS 66 0.900 26.730 38.400 17.017 -99.200 -91.000 HIS 68 0.900 32.144 37.532 15.345 -99.200 -91.000 PHE 71 1.000 38.157 40.057 9.272 -99.200 -91.000 PHE 79 1.000 32.950 30.749 -1.059 -99.200 -91.000 TYR 88 0.840 35.836 21.359 6.892 -99.200 -91.000 PHE 114 1.000 43.538 52.389 14.097 -99.200 -91.000 TYR 138 0.840 37.650 35.922 14.394 -99.200 -91.000 HIS 170 0.900 34.278 32.720 17.487 -99.200 -91.000 TYR 176 0.840 44.952 26.297 27.037 -99.200 -91.000 TRP 183 1.040 40.194 28.569 25.755 -99.200 -91.000 TRP6 183 1.020 41.882 30.242 25.808 -99.200 -91.000 PHE 207 1.000 30.195 28.542 18.125 -99.200 -91.000 HIS 210 0.900 27.497 20.997 16.777 -99.200 -91.000 PHE 213 1.000 34.810 27.142 24.264 -99.200 -91.000 TYR 222 0.840 27.141 33.155 29.986 -99.200 -91.000 TYR 228 0.840 37.550 39.923 37.904 -99.200 -91.000 HIS 235 0.900 28.585 34.195 18.532 -99.200 -91.000 PHE 250 1.000 25.106 32.828 34.916 -99.200 -91.000 HIS 257 0.900 24.858 33.076 14.850 -99.200 -91.000 TYR 260 0.840 19.180 23.671 14.590 -99.200 -91.000 HIS 271 0.900 9.689 36.075 34.271 -99.200 -91.000 PHE 283 1.000 18.729 30.928 7.031 -99.200 -91.000 TYR 284 0.840 24.023 34.997 1.093 -99.200 -91.000 PHE 285 1.000 29.939 33.227 2.714 -99.200 -91.000 PHE 327 1.000 16.633 34.832 9.519 -99.200 -91.000 HIS 340 0.900 13.032 45.809 19.325 -99.200 -91.000 PHE 361 1.000 20.369 64.545 15.393 -99.200 -91.000 TRP 364 1.040 18.322 58.335 7.071 -99.200 -91.000 TRP6 364 1.020 19.930 56.757 6.330 -99.200 -91.000 HIS 368 0.900 7.802 55.099 5.331 -99.200 -91.000 TYR 374 0.840 12.411 47.814 -2.047 -99.200 -91.000 HIS 393 0.900 33.678 66.168 4.726 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oofA1 LEU 3 HA 0.13 -0.02 0.09 -0.75 4.35 3.79 2oofA1 LEU 3 HB2 0.45 0.02 -0.01 -0.04 1.64 2.07 2oofA1 LEU 3 HB3 0.13 -0.04 0.13 -0.04 1.64 1.82 2oofA1 LEU 3 HG 0.14 0.03 -0.07 -0.04 1.64 1.70 2oofA1 LEU 3 HD13 -0.08 -0.00 -0.11 -0.04 0.93 0.70 2oofA1 LEU 3 HD23 0.09 0.00 -0.05 -0.04 0.89 0.89 2oofA1 ASN 4 H 0.10 0.19 0.04 -0.55 8.53 8.31 2oofA1 ASN 4 HA 0.04 0.00 0.26 -0.75 4.76 4.30 2oofA1 ASN 4 HB2 0.01 -0.04 0.13 -0.04 2.88 2.94 2oofA1 ASN 4 HB3 0.07 -0.00 0.08 -0.04 2.79 2.89 2oofA1 ASN 4 HD21 0.21 0.01 -0.02 -0.04 7.03 7.19 2oofA1 ASN 4 HD22 0.05 -0.04 0.02 -0.04 7.74 7.72 2oofA1 CYS 5 H 0.09 0.47 0.06 -0.55 8.50 8.58 2oofA1 CYS 5 HA -0.20 0.02 0.73 -0.75 4.58 4.38 2oofA1 CYS 5 HB2 0.06 0.28 -0.02 -0.04 2.97 3.24 2oofA1 CYS 5 HB3 -0.14 -0.01 -0.19 -0.04 2.97 2.58 2oofA1 GLU 6 H 0.17 0.11 0.24 -0.55 8.60 8.57 2oofA1 GLU 6 HA 0.22 0.13 0.58 -0.75 4.29 4.47 2oofA1 GLU 6 HB2 0.11 -0.00 0.10 -0.04 2.09 2.25 2oofA1 GLU 6 HB3 0.12 -0.03 0.10 -0.04 1.99 2.15 2oofA1 GLU 6 HG2 0.11 0.08 0.03 -0.04 2.34 2.52 2oofA1 GLU 6 HG3 0.08 -0.01 0.04 -0.04 2.34 2.41 2oofA1 ARG 7 H 0.06 0.32 0.11 -0.55 8.46 8.39 2oofA1 ARG 7 HA -0.13 0.21 1.04 -0.75 4.34 4.70 2oofA1 ARG 7 HB2 0.14 -0.04 0.12 -0.04 1.90 2.07 2oofA1 ARG 7 HB3 -0.38 0.04 0.04 -0.04 1.80 1.46 2oofA1 ARG 7 HG2 0.03 0.11 -0.09 -0.04 1.67 1.68 2oofA1 ARG 7 HG3 0.08 -0.12 -0.16 -0.04 1.67 1.43 2oofA1 ARG 7 HD2 0.19 0.19 0.06 -0.04 3.22 3.63 2oofA1 ARG 7 HD3 -0.01 -0.02 0.05 -0.04 3.22 3.20 2oofA1 VAL 8 H -0.82 0.23 0.17 -0.55 8.24 7.26 2oofA1 VAL 8 HA -0.28 0.32 1.03 -0.75 4.13 4.45 2oofA1 VAL 8 HB -2.68 -0.08 -0.09 -0.04 2.12 -0.78 2oofA1 VAL 8 HG13 -0.77 -0.01 -0.44 -0.04 0.97 -0.29 2oofA1 VAL 8 HG23 -1.01 -0.01 -0.35 -0.04 0.95 -0.45 2oofA1 TRP 9 H 0.19 0.74 0.28 -0.55 7.97 8.63 2oofA1 TRP 9 HA -0.12 0.25 0.96 -0.75 4.62 4.96 2oofA1 TRP 9 HB2 -0.18 -0.04 0.17 -0.04 3.23 3.14 2oofA1 TRP 9 HB3 -0.09 0.08 -0.05 -0.04 3.23 3.13 2oofA1 TRP 9 HD1 0.03 0.05 -0.09 -0.04 7.22 7.17 2oofA1 TRP 9 HE1 0.07 -0.03 -0.11 -0.04 10.20 10.09 2oofA1 TRP 9 HE3 -0.08 0.29 -0.06 -0.04 7.59 7.71 2oofA1 TRP 9 HZ2 0.03 -0.04 -0.15 -0.04 7.44 7.23 2oofA1 TRP 9 HZ3 0.10 -0.03 -0.19 -0.04 7.13 6.96 2oofA1 TRP 9 HH2 0.06 0.17 -0.12 -0.04 7.19 7.26 2oofA1 LEU 10 H -0.04 0.92 0.26 -0.55 8.37 8.95 2oofA1 LEU 10 HA -0.08 0.06 0.84 -0.75 4.35 4.42 2oofA1 LEU 10 HB2 -0.05 0.01 -0.10 -0.04 1.64 1.46 2oofA1 LEU 10 HB3 -0.13 -0.03 -0.05 -0.04 1.64 1.40 2oofA1 LEU 10 HG -0.13 -0.03 -0.37 -0.04 1.64 1.07 2oofA1 LEU 10 HD13 -0.15 0.01 -0.24 -0.04 0.93 0.51 2oofA1 LEU 10 HD23 -0.31 0.00 -0.18 -0.04 0.89 0.36 2oofA1 ASN 11 H -0.02 0.13 0.12 -0.55 8.53 8.21 2oofA1 ASN 11 HA 0.02 0.04 0.38 -0.75 4.76 4.44 2oofA1 ASN 11 HB2 0.04 0.20 0.06 -0.04 2.88 3.14 2oofA1 ASN 11 HB3 0.03 -0.10 0.23 -0.04 2.79 2.91 2oofA1 ASN 11 HD21 0.07 -0.00 -0.10 -0.04 7.03 6.95 2oofA1 ASN 11 HD22 0.04 0.04 -0.16 -0.04 7.74 7.63 2oofA1 VAL 12 H 0.03 0.56 0.14 -0.55 8.24 8.42 2oofA1 VAL 12 HA 0.03 0.30 0.82 -0.75 4.13 4.53 2oofA1 VAL 12 HB -0.05 0.02 -0.17 -0.04 2.12 1.88 2oofA1 VAL 12 HG13 0.04 0.01 -0.29 -0.04 0.97 0.69 2oofA1 VAL 12 HG23 -0.05 0.01 -0.18 -0.04 0.95 0.70 2oofA1 THR 13 H 0.01 0.69 -0.13 -0.55 8.28 8.30 2oofA1 THR 13 HA 0.02 0.15 0.64 -0.75 4.39 4.45 2oofA1 THR 13 HB -0.00 -0.05 0.06 -0.04 4.32 4.29 2oofA1 THR 13 HG23 -0.02 -0.01 -0.06 -0.04 1.22 1.10 2oofA1 PRO 14 HA -0.08 0.23 0.72 -0.51 4.44 4.81 2oofA1 PRO 14 HB2 -0.17 0.02 -0.10 -0.04 2.28 1.99 2oofA1 PRO 14 HB3 -0.16 -0.00 -0.09 -0.04 2.02 1.73 2oofA1 PRO 14 HG2 -0.20 -0.10 0.14 -0.04 2.03 1.82 2oofA1 PRO 14 HG3 -0.38 0.01 -0.03 -0.04 2.03 1.58 2oofA1 PRO 14 HD2 0.00 0.28 0.01 -0.04 3.68 3.93 2oofA1 PRO 14 HD3 -0.01 0.28 -0.05 -0.04 3.65 3.83 2oofA1 ALA 15 H -0.05 0.79 0.30 -0.55 8.40 8.89 2oofA1 ALA 15 HA -0.04 -0.03 0.53 -0.75 4.34 4.05 2oofA1 ALA 15 HB3 -0.08 -0.01 0.18 -0.04 1.41 1.47 2oofA1 THR 16 H -0.06 0.54 -0.05 -0.55 8.28 8.17 2oofA1 THR 16 HA -0.06 0.03 0.42 -0.75 4.39 4.03 2oofA1 THR 16 HB -0.07 0.02 0.09 -0.04 4.32 4.32 2oofA1 THR 16 HG23 -0.13 0.03 0.03 -0.04 1.22 1.11 2oofA1 LEU 17 H -0.00 0.48 -0.06 -0.55 8.37 8.24 2oofA1 LEU 17 HA -0.02 0.07 0.15 -0.75 4.35 3.79 2oofA1 LEU 17 HB2 -0.01 0.10 -0.22 -0.04 1.64 1.47 2oofA1 LEU 17 HB3 -0.04 -0.02 0.35 -0.04 1.64 1.89 2oofA1 LEU 17 HG 0.04 0.01 0.10 -0.04 1.64 1.75 2oofA1 LEU 17 HD13 0.07 0.02 -0.01 -0.04 0.93 0.97 2oofA1 LEU 17 HD23 -0.04 -0.01 0.12 -0.04 0.89 0.91 2oofA1 ARG 18 H -0.03 -0.03 -0.26 -0.55 8.46 7.59 2oofA1 ARG 18 HA -0.03 0.13 0.44 -0.75 4.34 4.12 2oofA1 ARG 18 HB2 -0.03 -0.04 0.04 -0.04 1.90 1.83 2oofA1 ARG 18 HB3 -0.02 -0.14 -0.02 -0.04 1.80 1.57 2oofA1 ARG 18 HG2 -0.03 0.05 -0.10 -0.04 1.67 1.55 2oofA1 ARG 18 HG3 -0.04 0.01 -0.11 -0.04 1.67 1.49 2oofA1 ARG 18 HD2 -0.05 0.09 -0.00 -0.04 3.22 3.22 2oofA1 ARG 18 HD3 -0.04 -0.01 -0.01 -0.04 3.22 3.11 2oofA1 SER 19 H -0.02 0.16 0.15 -0.55 8.46 8.21 2oofA1 SER 19 HA -0.01 0.17 0.40 -0.75 4.49 4.29 2oofA1 SER 19 HB2 0.01 0.02 0.04 -0.04 3.95 3.97 2oofA1 SER 19 HB3 0.01 0.08 0.12 -0.04 3.93 4.09 2oofA1 ASP 20 H -0.01 0.00 -0.26 -0.55 8.40 7.58 2oofA1 ASP 20 HA -0.01 0.19 0.62 -0.75 4.63 4.68 2oofA1 ASP 20 HB2 -0.01 -0.02 0.10 -0.04 2.71 2.74 2oofA1 ASP 20 HB3 -0.01 0.01 0.01 -0.04 2.70 2.67 2oofA1 LEU 21 H -0.02 0.36 -0.46 -0.55 8.37 7.71 2oofA1 LEU 21 HA -0.01 0.10 0.88 -0.75 4.35 4.56 2oofA1 LEU 21 HB2 -0.02 0.03 0.03 -0.04 1.64 1.64 2oofA1 LEU 21 HB3 -0.01 -0.02 0.02 -0.04 1.64 1.59 2oofA1 LEU 21 HG -0.02 -0.09 -0.19 -0.04 1.64 1.30 2oofA1 LEU 21 HD13 -0.03 -0.00 -0.02 -0.04 0.93 0.84 2oofA1 LEU 21 HD23 -0.01 0.03 -0.02 -0.04 0.89 0.85 2oofA1 ALA 22 H -0.01 0.05 0.11 -0.55 8.40 8.01 2oofA1 ALA 22 HA -0.02 0.17 0.40 -0.75 4.34 4.13 2oofA1 ALA 22 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.44 2oofA1 ASP 23 H -0.06 0.12 0.14 -0.55 8.40 8.05 2oofA1 ASP 23 HA -0.19 0.06 0.36 -0.75 4.63 4.11 2oofA1 ASP 23 HB2 0.01 0.03 -0.02 -0.04 2.71 2.69 2oofA1 ASP 23 HB3 -0.10 -0.01 0.18 -0.04 2.70 2.73 2oofA1 TYR 24 H 0.06 0.02 0.24 -0.55 8.29 8.06 2oofA1 TYR 24 HA -0.05 0.28 0.62 -0.75 4.56 4.65 2oofA1 TYR 24 HB2 -0.08 -0.08 0.12 -0.04 3.06 2.98 2oofA1 TYR 24 HB3 -0.10 0.04 0.12 -0.04 2.98 3.00 2oofA1 TYR 24 HD2 -0.03 0.05 0.04 -0.04 7.15 7.17 2oofA1 TYR 24 HE2 0.06 0.08 -0.12 -0.04 6.85 6.83 2oofA1 GLY 25 H 0.03 0.49 -0.08 -0.55 8.43 8.33 2oofA1 GLY 25 HA2 -0.00 0.05 0.25 -0.51 4.01 3.80 2oofA1 GLY 25 HA3 -0.01 -0.09 0.43 -0.51 4.01 3.83 2oofA1 LEU 26 H 0.04 -0.06 -0.07 -0.55 8.37 7.73 2oofA1 LEU 26 HA -0.04 0.34 0.75 -0.75 4.35 4.65 2oofA1 LEU 26 HB2 0.01 -0.14 0.11 -0.04 1.64 1.58 2oofA1 LEU 26 HB3 -0.03 0.10 -0.07 -0.04 1.64 1.61 2oofA1 LEU 26 HG -0.08 -0.07 0.00 -0.04 1.64 1.45 2oofA1 LEU 26 HD13 -0.22 -0.03 0.03 -0.04 0.93 0.66 2oofA1 LEU 26 HD23 -0.15 0.06 -0.13 -0.04 0.89 0.63 2oofA1 LEU 27 H -0.05 0.60 0.34 -0.55 8.37 8.71 2oofA1 LEU 27 HA 0.01 0.07 0.89 -0.75 4.35 4.56 2oofA1 LEU 27 HB2 -0.18 0.12 0.07 -0.04 1.64 1.60 2oofA1 LEU 27 HB3 0.01 -0.11 0.14 -0.04 1.64 1.64 2oofA1 LEU 27 HG -0.12 0.13 -0.08 -0.04 1.64 1.53 2oofA1 LEU 27 HD13 -0.32 -0.02 -0.02 -0.04 0.93 0.54 2oofA1 LEU 27 HD23 -0.03 0.03 -0.16 -0.04 0.89 0.68 2oofA1 GLU 28 H 0.10 0.03 0.14 -0.55 8.60 8.33 2oofA1 GLU 28 HA 0.05 0.05 0.47 -0.75 4.29 4.11 2oofA1 GLU 28 HB2 0.04 0.04 0.17 -0.04 2.09 2.29 2oofA1 GLU 28 HB3 0.05 -0.08 0.14 -0.04 1.99 2.06 2oofA1 GLU 28 HG2 0.17 -0.11 0.08 -0.04 2.34 2.44 2oofA1 GLU 28 HG3 0.02 0.28 -0.21 -0.04 2.34 2.39 2oofA1 PRO 29 HA 0.07 0.29 0.43 -0.51 4.44 4.72 2oofA1 PRO 29 HB2 0.02 -0.03 0.10 -0.04 2.28 2.33 2oofA1 PRO 29 HB3 0.03 -0.02 0.02 -0.04 2.02 2.01 2oofA1 PRO 29 HG2 0.02 -0.01 0.08 -0.04 2.03 2.08 2oofA1 PRO 29 HG3 0.03 0.10 0.04 -0.04 2.03 2.16 2oofA1 PRO 29 HD2 0.03 0.04 0.22 -0.04 3.68 3.93 2oofA1 PRO 29 HD3 0.03 0.09 0.23 -0.04 3.65 3.96 2oofA1 HIS 30 H 0.11 0.69 0.42 -0.55 8.41 9.09 2oofA1 HIS 30 HA -0.02 0.12 0.94 -0.75 4.63 4.91 2oofA1 HIS 30 HB2 -0.05 0.05 -0.01 -0.04 3.26 3.21 2oofA1 HIS 30 HB3 -0.06 -0.04 -0.07 -0.04 3.20 2.99 2oofA1 HIS 30 HD2 -0.04 -0.11 -0.65 -0.04 6.97 6.13 2oofA1 HIS 30 HE1 -0.01 -0.14 -0.04 -0.04 7.75 7.50 2oofA1 ALA 31 H 0.03 0.55 0.38 -0.55 8.40 8.81 2oofA1 ALA 31 HA -0.04 0.24 1.00 -0.75 4.34 4.79 2oofA1 ALA 31 HB3 -0.09 -0.03 0.04 -0.04 1.41 1.29 2oofA1 LEU 32 H -0.01 0.75 0.28 -0.55 8.37 8.84 2oofA1 LEU 32 HA -0.07 0.30 1.12 -0.75 4.35 4.95 2oofA1 LEU 32 HB2 -0.20 -0.00 -0.09 -0.04 1.64 1.30 2oofA1 LEU 32 HB3 -0.19 -0.06 0.12 -0.04 1.64 1.47 2oofA1 LEU 32 HG -0.25 0.05 -0.07 -0.04 1.64 1.32 2oofA1 LEU 32 HD13 -0.91 -0.00 -0.18 -0.04 0.93 -0.20 2oofA1 LEU 32 HD23 -0.32 0.00 -0.39 -0.04 0.89 0.13 2oofA1 GLY 33 H -0.02 0.69 0.33 -0.55 8.43 8.88 2oofA1 GLY 33 HA2 -0.01 0.29 1.13 -0.51 4.01 4.91 2oofA1 GLY 33 HA3 -0.04 0.04 0.32 -0.51 4.01 3.81 2oofA1 VAL 34 H 0.18 0.66 0.36 -0.55 8.24 8.89 2oofA1 VAL 34 HA 0.19 0.06 1.25 -0.75 4.13 4.88 2oofA1 VAL 34 HB 0.20 0.02 -0.13 -0.04 2.12 2.17 2oofA1 VAL 34 HG13 0.37 0.02 -0.29 -0.04 0.97 1.03 2oofA1 VAL 34 HG23 0.32 -0.00 -0.08 -0.04 0.95 1.15 2oofA1 HIS 35 H 0.18 0.81 0.24 -0.55 8.41 9.09 2oofA1 HIS 35 HA -0.01 -0.01 0.86 -0.75 4.63 4.72 2oofA1 HIS 35 HB2 -0.30 0.04 -0.10 -0.04 3.26 2.87 2oofA1 HIS 35 HB3 -0.20 0.06 0.07 -0.04 3.20 3.09 2oofA1 HIS 35 HD2 -0.15 0.02 -0.05 -0.04 6.97 6.75 2oofA1 HIS 35 HE1 -0.04 -0.03 0.04 -0.04 7.75 7.68 2oofA1 GLU 36 H -0.23 0.13 0.15 -0.55 8.60 8.09 2oofA1 GLU 36 HA -0.15 0.04 0.37 -0.75 4.29 3.80 2oofA1 GLU 36 HB2 -0.24 0.16 -0.05 -0.04 2.09 1.92 2oofA1 GLU 36 HB3 -0.15 0.04 0.20 -0.04 1.99 2.04 2oofA1 GLU 36 HG2 -0.32 0.01 0.07 -0.04 2.34 2.06 2oofA1 GLU 36 HG3 -1.30 -0.09 -0.06 -0.04 2.34 0.85 2oofA1 GLY 37 H -0.00 0.04 -0.16 -0.55 8.43 7.76 2oofA1 GLY 37 HA2 0.02 0.18 -0.08 -0.51 4.01 3.61 2oofA1 GLY 37 HA3 -0.01 0.12 0.35 -0.51 4.01 3.97 2oofA1 ARG 38 H 0.05 0.33 -0.60 -0.55 8.46 7.68 2oofA1 ARG 38 HA 0.05 0.11 0.86 -0.75 4.34 4.61 2oofA1 ARG 38 HB2 0.09 0.06 -0.06 -0.04 1.90 1.95 2oofA1 ARG 38 HB3 0.07 0.01 -0.13 -0.04 1.80 1.71 2oofA1 ARG 38 HG2 0.03 0.12 -0.25 -0.04 1.67 1.52 2oofA1 ARG 38 HG3 0.02 0.03 -0.29 -0.04 1.67 1.39 2oofA1 ARG 38 HD2 0.05 -0.09 -0.02 -0.04 3.22 3.12 2oofA1 ARG 38 HD3 0.04 0.18 -0.00 -0.04 3.22 3.40 2oofA1 ILE 39 H 0.06 0.33 -0.05 -0.55 8.25 8.04 2oofA1 ILE 39 HA 0.09 0.05 0.46 -0.75 4.18 4.02 2oofA1 ILE 39 HB 0.01 0.11 0.09 -0.04 1.89 2.06 2oofA1 ILE 39 HG12 0.03 -0.08 -0.13 -0.04 1.49 1.27 2oofA1 ILE 39 HG13 0.06 0.05 -0.18 -0.04 1.21 1.09 2oofA1 ILE 39 HG23 -0.05 -0.03 -0.32 -0.04 0.93 0.50 2oofA1 ILE 39 HD13 -0.02 0.05 -0.02 -0.04 0.88 0.86 2oofA1 HIS 40 H 0.18 0.56 0.55 -0.55 8.41 9.15 2oofA1 HIS 40 HA 0.05 0.12 0.72 -0.75 4.63 4.77 2oofA1 HIS 40 HB2 0.14 -0.09 -0.07 -0.04 3.26 3.21 2oofA1 HIS 40 HB3 0.06 0.03 -0.27 -0.04 3.20 2.97 2oofA1 HIS 40 HD2 -0.01 0.04 -0.37 -0.04 6.97 6.59 2oofA1 HIS 40 HE1 0.03 -0.04 -0.02 -0.04 7.75 7.68 2oofA1 ALA 41 H 0.04 0.43 0.17 -0.55 8.40 8.50 2oofA1 ALA 41 HA -0.06 0.06 0.43 -0.75 4.34 4.01 2oofA1 ALA 41 HB3 -0.03 0.04 -0.11 -0.04 1.41 1.27 2oofA1 LEU 42 H -0.01 0.24 0.07 -0.55 8.37 8.13 2oofA1 LEU 42 HA 0.02 0.29 0.94 -0.75 4.35 4.84 2oofA1 LEU 42 HB2 -0.03 -0.08 0.03 -0.04 1.64 1.52 2oofA1 LEU 42 HB3 0.01 0.01 0.05 -0.04 1.64 1.67 2oofA1 LEU 42 HG -0.10 -0.01 -0.14 -0.04 1.64 1.35 2oofA1 LEU 42 HD13 -0.14 -0.02 -0.12 -0.04 0.93 0.61 2oofA1 LEU 42 HD23 -0.16 0.03 -0.10 -0.04 0.89 0.61 2oofA1 VAL 43 H 0.06 0.58 0.28 -0.55 8.24 8.62 2oofA1 VAL 43 HA 0.02 0.25 1.12 -0.75 4.13 4.77 2oofA1 VAL 43 HB -0.01 -0.03 0.08 -0.04 2.12 2.11 2oofA1 VAL 43 HG13 -0.02 0.05 -0.06 -0.04 0.97 0.89 2oofA1 VAL 43 HG23 0.01 -0.01 -0.20 -0.04 0.95 0.71 2oofA1 PRO 44 HA -0.88 0.35 0.44 -0.51 4.44 3.84 2oofA1 PRO 44 HB2 -0.16 -0.08 -0.04 -0.04 2.28 1.96 2oofA1 PRO 44 HB3 -0.26 0.08 0.07 -0.04 2.02 1.87 2oofA1 PRO 44 HG2 -0.08 -0.00 0.06 -0.04 2.03 1.96 2oofA1 PRO 44 HG3 -0.33 0.07 0.04 -0.04 2.03 1.77 2oofA1 PRO 44 HD2 -0.09 0.07 0.20 -0.04 3.68 3.81 2oofA1 PRO 44 HD3 -0.05 0.22 0.25 -0.04 3.65 4.04 2oofA1 GLN 46 HA 0.01 0.00 0.34 -0.75 4.36 3.96 2oofA1 GLN 46 HB2 -0.01 -0.03 0.05 -0.04 2.15 2.12 2oofA1 GLN 46 HB3 -0.01 -0.02 0.11 -0.04 2.02 2.06 2oofA1 GLN 46 HG2 -0.06 -0.01 -0.05 -0.04 2.40 2.24 2oofA1 GLN 46 HG3 -0.04 0.04 -0.36 -0.04 2.39 1.99 2oofA1 GLN 46 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.89 2oofA1 GLN 46 HE22 -0.02 0.02 0.00 -0.04 7.69 7.65 2oofA1 ASP 47 H -0.04 0.68 0.25 -0.55 8.40 8.75 2oofA1 ASP 47 HA 0.00 0.06 0.71 -0.75 4.63 4.65 2oofA1 ASP 47 HB2 -0.03 0.18 0.09 -0.04 2.71 2.91 2oofA1 ASP 47 HB3 0.00 -0.09 0.16 -0.04 2.70 2.74 2oofA1 LEU 48 H 0.04 0.19 -0.17 -0.55 8.37 7.88 2oofA1 LEU 48 HA 0.10 0.16 0.88 -0.75 4.35 4.74 2oofA1 LEU 48 HB2 0.12 -0.01 -0.15 -0.04 1.64 1.56 2oofA1 LEU 48 HB3 0.28 0.02 -0.04 -0.04 1.64 1.86 2oofA1 LEU 48 HG 0.03 0.08 -0.29 -0.04 1.64 1.42 2oofA1 LEU 48 HD13 0.04 -0.01 -0.11 -0.04 0.93 0.80 2oofA1 LEU 48 HD23 0.11 0.06 -0.10 -0.04 0.89 0.92 2oofA1 LYS 49 H 0.14 0.33 0.02 -0.55 8.42 8.35 2oofA1 LYS 49 HA 0.07 0.14 0.30 -0.75 4.32 4.07 2oofA1 LYS 49 HB2 -0.01 -0.03 0.03 -0.04 1.87 1.81 2oofA1 LYS 49 HB3 0.03 0.19 -0.15 -0.04 1.79 1.82 2oofA1 LYS 49 HG2 0.03 -0.02 -0.25 -0.04 1.46 1.18 2oofA1 LYS 49 HG3 -0.01 -0.02 -0.04 -0.04 1.46 1.35 2oofA1 LYS 49 HD2 0.01 0.09 -0.17 -0.04 1.69 1.58 2oofA1 LYS 49 HD3 0.01 -0.02 -0.09 -0.04 1.68 1.54 2oofA1 LYS 49 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.87 2oofA1 LYS 49 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.92 2oofA1 TYR 52 HA -0.16 -0.03 1.55 -0.75 4.56 5.17 2oofA1 TYR 52 HB2 -0.01 -0.00 -0.09 -0.04 3.06 2.91 2oofA1 TYR 52 HB3 -0.04 -0.04 -0.24 -0.04 2.98 2.61 2oofA1 TYR 52 HD2 0.01 0.01 -0.12 -0.04 7.15 7.01 2oofA1 TYR 52 HE2 0.07 -0.00 -0.08 -0.04 6.85 6.80 2oofA1 PRO 53 HA -0.32 -0.00 0.38 -0.51 4.44 3.99 2oofA1 PRO 53 HB2 -1.82 -0.13 0.15 -0.04 2.28 0.44 2oofA1 PRO 53 HB3 -0.31 -0.04 0.09 -0.04 2.02 1.71 2oofA1 PRO 53 HG2 -1.27 0.06 0.04 -0.04 2.03 0.82 2oofA1 PRO 53 HG3 -0.48 -0.00 0.13 -0.04 2.03 1.64 2oofA1 PRO 53 HD2 -2.58 0.13 -0.51 -0.04 3.68 0.67 2oofA1 PRO 53 HD3 -0.75 0.11 0.71 -0.04 3.65 3.68 2oofA1 ALA 54 H -0.28 -0.19 0.23 -0.55 8.40 7.61 2oofA1 ALA 54 HA -0.01 0.13 0.35 -0.75 4.34 4.06 2oofA1 ALA 54 HB3 0.01 0.09 0.17 -0.04 1.41 1.63 2oofA1 HIS 55 H 0.10 0.09 0.16 -0.55 8.41 8.21 2oofA1 HIS 55 HA 0.04 0.20 0.76 -0.75 4.63 4.87 2oofA1 HIS 55 HB2 0.04 0.03 0.19 -0.04 3.26 3.48 2oofA1 HIS 55 HB3 0.03 -0.01 0.08 -0.04 3.20 3.26 2oofA1 HIS 55 HD2 0.09 0.00 0.07 -0.04 6.97 7.09 2oofA1 HIS 55 HE1 0.07 0.02 0.01 -0.04 7.75 7.80 2oofA1 TRP 56 H 0.01 -0.23 -0.14 -0.55 7.97 7.06 2oofA1 TRP 56 HA -0.45 0.15 0.68 -0.75 4.62 4.25 2oofA1 TRP 56 HB2 -0.18 -0.06 0.05 -0.04 3.23 3.00 2oofA1 TRP 56 HB3 -0.26 0.09 -0.16 -0.04 3.23 2.86 2oofA1 TRP 56 HD1 -1.51 -0.12 -0.28 -0.04 7.22 5.27 2oofA1 TRP 56 HE1 -0.13 0.10 -0.09 -0.04 10.20 10.03 2oofA1 TRP 56 HE3 -0.29 -0.02 -0.25 -0.04 7.59 6.99 2oofA1 TRP 56 HZ2 0.01 0.06 -0.09 -0.04 7.44 7.39 2oofA1 TRP 56 HZ3 -0.05 0.00 -0.13 -0.04 7.13 6.91 2oofA1 TRP 56 HH2 0.02 0.04 -0.07 -0.04 7.19 7.14 2oofA1 GLN 57 H -0.40 0.32 0.32 -0.55 8.47 8.17 2oofA1 GLN 57 HA -0.05 0.05 0.54 -0.75 4.36 4.15 2oofA1 GLN 57 HB2 -0.52 -0.01 0.19 -0.04 2.15 1.77 2oofA1 GLN 57 HB3 -0.08 0.02 0.03 -0.04 2.02 1.96 2oofA1 GLN 57 HG2 -0.09 -0.01 -0.02 -0.04 2.40 2.24 2oofA1 GLN 57 HG3 -0.28 0.15 0.11 -0.04 2.39 2.33 2oofA1 GLN 57 HE21 0.04 -0.04 0.01 -0.04 6.97 6.94 2oofA1 GLN 57 HE22 -0.01 0.00 0.01 -0.04 7.69 7.65 2oofA1 ASP 58 H 0.02 0.17 0.14 -0.55 8.40 8.18 2oofA1 ASP 58 HA 0.03 0.19 0.59 -0.75 4.63 4.69 2oofA1 ASP 58 HB2 0.05 0.00 -0.03 -0.04 2.71 2.70 2oofA1 ASP 58 HB3 0.05 -0.04 0.06 -0.04 2.70 2.73 2oofA1 LYS 60 HA 0.04 -0.08 0.21 -0.75 4.32 3.73 2oofA1 LYS 60 HB2 0.05 -0.01 0.26 -0.04 1.87 2.12 2oofA1 LYS 60 HB3 0.04 -0.05 0.19 -0.04 1.79 1.93 2oofA1 LYS 60 HG2 0.04 -0.06 -0.09 -0.04 1.46 1.32 2oofA1 LYS 60 HG3 0.05 0.22 -0.06 -0.04 1.46 1.62 2oofA1 LYS 60 HD2 0.04 0.01 0.09 -0.04 1.69 1.79 2oofA1 LYS 60 HD3 0.04 -0.05 0.05 -0.04 1.68 1.68 2oofA1 LYS 60 HE2 0.03 -0.05 0.02 -0.04 2.99 2.96 2oofA1 LYS 60 HE3 0.04 -0.04 -0.00 -0.04 2.99 2.95 2oofA1 GLY 61 H 0.04 0.86 0.41 -0.55 8.43 9.19 2oofA1 GLY 61 HA2 0.03 -0.09 0.19 -0.51 4.01 3.63 2oofA1 GLY 61 HA3 0.03 -0.01 0.49 -0.51 4.01 4.02 2oofA1 LYS 62 H 0.05 0.15 -0.27 -0.55 8.42 7.80 2oofA1 LYS 62 HA 0.05 0.01 0.41 -0.75 4.32 4.04 2oofA1 LYS 62 HB2 0.07 -0.06 0.01 -0.04 1.87 1.85 2oofA1 LYS 62 HB3 0.08 0.30 0.11 -0.04 1.79 2.25 2oofA1 LYS 62 HG2 0.06 -0.03 0.02 -0.04 1.46 1.47 2oofA1 LYS 62 HG3 0.06 0.02 -0.06 -0.04 1.46 1.43 2oofA1 LYS 62 HD2 0.07 -0.03 -0.09 -0.04 1.69 1.60 2oofA1 LYS 62 HD3 0.07 0.07 -0.04 -0.04 1.68 1.73 2oofA1 LYS 62 HE2 0.05 -0.06 -0.03 -0.04 2.99 2.91 2oofA1 LYS 62 HE3 0.05 -0.03 -0.00 -0.04 2.99 2.97 2oofA1 LEU 63 H 0.07 0.14 0.18 -0.55 8.37 8.22 2oofA1 LEU 63 HA 0.02 0.27 0.62 -0.75 4.35 4.51 2oofA1 LEU 63 HB2 -0.02 0.10 0.15 -0.04 1.64 1.83 2oofA1 LEU 63 HB3 0.09 -0.00 0.11 -0.04 1.64 1.80 2oofA1 LEU 63 HG 0.11 -0.03 -0.37 -0.04 1.64 1.31 2oofA1 LEU 63 HD13 -0.12 0.04 0.06 -0.04 0.93 0.87 2oofA1 LEU 63 HD23 -0.23 -0.04 -0.29 -0.04 0.89 0.29 2oofA1 VAL 64 H 0.01 0.54 0.28 -0.55 8.24 8.52 2oofA1 VAL 64 HA 0.11 0.41 1.12 -0.75 4.13 5.02 2oofA1 VAL 64 HB -0.06 0.00 -0.17 -0.04 2.12 1.85 2oofA1 VAL 64 HG13 -0.13 -0.02 -0.29 -0.04 0.97 0.49 2oofA1 VAL 64 HG23 -0.18 0.00 -0.23 -0.04 0.95 0.50 2oofA1 THR 65 H 0.17 0.53 0.35 -0.55 8.28 8.78 2oofA1 THR 65 HA 0.04 0.29 0.94 -0.75 4.39 4.92 2oofA1 THR 65 HB 0.11 0.10 0.14 -0.04 4.32 4.63 2oofA1 THR 65 HG23 0.06 -0.04 -0.17 -0.04 1.22 1.03 2oofA1 PRO 66 HA 0.08 0.15 0.67 -0.51 4.44 4.83 2oofA1 PRO 66 HB2 0.03 0.05 -0.04 -0.04 2.28 2.27 2oofA1 PRO 66 HB3 0.02 -0.01 -0.16 -0.04 2.02 1.83 2oofA1 PRO 66 HG2 0.03 -0.01 -0.01 -0.04 2.03 2.01 2oofA1 PRO 66 HG3 0.01 0.20 -0.14 -0.04 2.03 2.06 2oofA1 PRO 66 HD2 0.04 0.10 0.22 -0.04 3.68 4.00 2oofA1 PRO 66 HD3 0.01 0.13 0.09 -0.04 3.65 3.84 2oofA1 GLY 67 H 0.02 0.42 0.05 -0.55 8.43 8.37 2oofA1 GLY 67 HA2 0.01 0.06 0.36 -0.51 4.01 3.93 2oofA1 GLY 67 HA3 -0.03 -0.04 0.22 -0.51 4.01 3.66 2oofA1 LEU 68 H 0.06 0.60 0.27 -0.55 8.37 8.75 2oofA1 LEU 68 HA 0.06 0.25 0.59 -0.75 4.35 4.49 2oofA1 LEU 68 HB2 0.08 -0.14 -0.37 -0.04 1.64 1.18 2oofA1 LEU 68 HB3 0.07 -0.01 -0.05 -0.04 1.64 1.61 2oofA1 LEU 68 HG 0.24 0.04 -0.02 -0.04 1.64 1.86 2oofA1 LEU 68 HD13 0.19 -0.01 -0.11 -0.04 0.93 0.95 2oofA1 LEU 68 HD23 0.14 0.02 -0.19 -0.04 0.89 0.82 2oofA1 ILE 69 H 0.03 0.70 0.34 -0.55 8.25 8.77 2oofA1 ILE 69 HA 0.02 0.24 1.04 -0.75 4.18 4.72 2oofA1 ILE 69 HB 0.02 0.01 -0.06 -0.04 1.89 1.82 2oofA1 ILE 69 HG12 0.01 -0.05 -0.26 -0.04 1.49 1.15 2oofA1 ILE 69 HG13 0.01 0.13 -0.33 -0.04 1.21 0.98 2oofA1 ILE 69 HG23 0.01 -0.04 -0.37 -0.04 0.93 0.50 2oofA1 ILE 69 HD13 0.01 0.00 -0.17 -0.04 0.88 0.68 2oofA1 ASP 70 H 0.02 0.44 0.21 -0.55 8.40 8.52 2oofA1 ASP 70 HA 0.03 0.28 1.08 -0.75 4.63 5.26 2oofA1 ASP 70 HB2 0.04 -0.12 0.22 -0.04 2.71 2.80 2oofA1 ASP 70 HB3 0.03 0.07 -0.03 -0.04 2.70 2.73 2oofA1 CYS 71 H 0.04 0.35 -0.03 -0.55 8.50 8.30 2oofA1 CYS 71 HA 0.02 0.05 0.44 -0.75 4.58 4.34 2oofA1 CYS 71 HB2 0.02 0.03 0.01 -0.04 2.97 2.98 2oofA1 CYS 71 HB3 0.02 0.13 -0.07 -0.04 2.97 3.01 2oofA1 HIS 72 H 0.09 0.08 -0.55 -0.55 8.41 7.49 2oofA1 HIS 72 HA -0.05 0.15 0.48 -0.75 4.63 4.45 2oofA1 HIS 72 HB2 -0.06 0.18 -0.44 -0.04 3.26 2.90 2oofA1 HIS 72 HB3 -0.04 -0.10 -0.08 -0.04 3.20 2.94 2oofA1 HIS 72 HD2 0.10 -0.09 -0.32 -0.04 6.97 6.62 2oofA1 HIS 72 HE1 -0.93 -0.07 -0.17 -0.04 7.75 6.54 2oofA1 THR 73 H -0.08 0.41 0.05 -0.55 8.28 8.11 2oofA1 THR 73 HA 0.22 0.14 0.93 -0.75 4.39 4.93 2oofA1 THR 73 HB 0.13 -0.05 0.12 -0.04 4.32 4.48 2oofA1 THR 73 HG23 0.07 0.01 -0.13 -0.04 1.22 1.12 2oofA1 HIS 74 H 0.34 0.79 0.06 -0.55 8.41 9.05 2oofA1 HIS 74 HA 0.11 0.10 0.77 -0.75 4.63 4.85 2oofA1 HIS 74 HB2 0.27 0.05 0.26 -0.04 3.26 3.80 2oofA1 HIS 74 HB3 0.35 0.01 0.15 -0.04 3.20 3.67 2oofA1 HIS 74 HD2 -0.38 0.05 -0.07 -0.04 6.97 6.52 2oofA1 HIS 74 HE1 0.47 -0.01 -0.23 -0.04 7.75 7.93 2oofA1 LEU 75 H 0.17 0.11 -0.16 -0.55 8.37 7.94 2oofA1 LEU 75 HA 0.38 0.11 0.30 -0.75 4.35 4.39 2oofA1 LEU 75 HB2 0.07 0.02 0.04 -0.04 1.64 1.73 2oofA1 LEU 75 HB3 0.12 -0.05 -0.00 -0.04 1.64 1.67 2oofA1 LEU 75 HG 0.06 -0.04 -0.11 -0.04 1.64 1.52 2oofA1 LEU 75 HD13 -0.00 0.03 -0.37 -0.04 0.93 0.55 2oofA1 LEU 75 HD23 0.03 0.01 -0.14 -0.04 0.89 0.75 2oofA1 ILE 76 H 0.24 0.07 -0.53 -0.55 8.25 7.48 2oofA1 ILE 76 HA -0.06 0.18 0.78 -0.75 4.18 4.32 2oofA1 ILE 76 HB 0.14 0.06 0.02 -0.04 1.89 2.07 2oofA1 ILE 76 HG12 0.02 0.06 -0.18 -0.04 1.49 1.36 2oofA1 ILE 76 HG13 0.05 -0.07 -0.23 -0.04 1.21 0.91 2oofA1 ILE 76 HG23 0.09 -0.02 -0.27 -0.04 0.93 0.69 2oofA1 ILE 76 HD13 0.06 0.01 -0.20 -0.04 0.88 0.70 2oofA1 PHE 77 H -0.31 0.37 0.12 -0.55 8.34 7.96 2oofA1 PHE 77 HA 0.05 -0.01 0.35 -0.75 4.62 4.25 2oofA1 PHE 77 HB2 -0.28 -0.04 0.07 -0.04 3.15 2.86 2oofA1 PHE 77 HB3 -0.00 0.27 -0.07 -0.04 3.06 3.21 2oofA1 PHE 77 HD2 0.01 0.23 -0.51 -0.04 7.28 6.97 2oofA1 PHE 77 HE2 -0.01 -0.01 -0.18 -0.04 7.38 7.13 2oofA1 PHE 77 HZ -0.03 -0.02 -0.14 -0.04 7.32 7.08 2oofA1 ALA 78 H 0.13 0.16 0.13 -0.55 8.40 8.28 2oofA1 ALA 78 HA -0.00 0.22 0.82 -0.75 4.34 4.62 2oofA1 ALA 78 HB3 0.03 -0.02 -0.15 -0.04 1.41 1.22 2oofA1 GLY 79 H 0.04 0.09 0.10 -0.55 8.43 8.11 2oofA1 GLY 79 HA2 0.03 0.00 0.35 -0.51 4.01 3.89 2oofA1 GLY 79 HA3 0.03 0.12 0.53 -0.51 4.01 4.19 2oofA1 SER 80 H 0.02 0.26 0.16 -0.55 8.46 8.35 2oofA1 SER 80 HA 0.04 0.22 0.71 -0.75 4.49 4.70 2oofA1 SER 80 HB2 0.05 0.15 -0.15 -0.04 3.95 3.96 2oofA1 SER 80 HB3 0.03 -0.03 0.06 -0.04 3.93 3.95 2oofA1 ARG 81 H -0.02 0.32 0.12 -0.55 8.46 8.33 2oofA1 ARG 81 HA 0.02 0.15 0.88 -0.75 4.34 4.64 2oofA1 ARG 81 HB2 -0.04 0.26 0.06 -0.04 1.90 2.14 2oofA1 ARG 81 HB3 0.03 -0.04 0.15 -0.04 1.80 1.90 2oofA1 ARG 81 HG2 -0.02 -0.03 -0.07 -0.04 1.67 1.52 2oofA1 ARG 81 HG3 -0.07 -0.03 -0.31 -0.04 1.67 1.23 2oofA1 ARG 81 HD2 -0.10 -0.04 -0.20 -0.04 3.22 2.85 2oofA1 ARG 81 HD3 -0.15 0.07 -0.47 -0.04 3.22 2.63 2oofA1 ALA 82 H 0.04 0.11 -0.09 -0.55 8.40 7.91 2oofA1 ALA 82 HA 0.14 0.16 0.39 -0.75 4.34 4.28 2oofA1 ALA 82 HB3 0.07 0.04 0.07 -0.04 1.41 1.54 2oofA1 GLU 83 H 0.06 0.13 -0.17 -0.55 8.60 8.08 2oofA1 GLU 83 HA 0.06 0.10 0.38 -0.75 4.29 4.08 2oofA1 GLU 83 HB2 0.04 0.01 0.03 -0.04 2.09 2.13 2oofA1 GLU 83 HB3 0.03 0.05 -0.02 -0.04 1.99 2.01 2oofA1 GLU 83 HG2 0.03 0.04 0.00 -0.04 2.34 2.37 2oofA1 GLU 83 HG3 0.04 -0.06 0.02 -0.04 2.34 2.30 2oofA1 GLU 84 H 0.07 0.09 -0.32 -0.55 8.60 7.89 2oofA1 GLU 84 HA 0.05 0.04 0.39 -0.75 4.29 4.02 2oofA1 GLU 84 HB2 0.05 -0.01 0.12 -0.04 2.09 2.20 2oofA1 GLU 84 HB3 0.09 0.20 0.16 -0.04 1.99 2.40 2oofA1 GLU 84 HG2 0.10 0.05 -0.13 -0.04 2.34 2.31 2oofA1 GLU 84 HG3 0.07 -0.01 0.04 -0.04 2.34 2.40 2oofA1 PHE 85 H 0.23 0.55 -0.14 -0.55 8.34 8.42 2oofA1 PHE 85 HA -0.00 0.02 0.42 -0.75 4.62 4.30 2oofA1 PHE 85 HB2 0.07 0.03 0.12 -0.04 3.15 3.33 2oofA1 PHE 85 HB3 0.05 0.17 0.21 -0.04 3.06 3.44 2oofA1 PHE 85 HD2 -0.00 -0.02 -0.00 -0.04 7.28 7.21 2oofA1 PHE 85 HE2 -0.14 0.03 -0.01 -0.04 7.38 7.22 2oofA1 PHE 85 HZ -0.09 0.04 -0.01 -0.04 7.32 7.21 2oofA1 GLU 86 H 0.10 0.50 -0.13 -0.55 8.60 8.52 2oofA1 GLU 86 HA -0.21 0.04 0.45 -0.75 4.29 3.82 2oofA1 GLU 86 HB2 0.04 0.01 0.09 -0.04 2.09 2.20 2oofA1 GLU 86 HB3 0.02 0.10 0.17 -0.04 1.99 2.24 2oofA1 GLU 86 HG2 -0.02 -0.01 -0.18 -0.04 2.34 2.09 2oofA1 GLU 86 HG3 -0.05 -0.01 0.02 -0.04 2.34 2.27 2oofA1 LEU 87 H -0.02 0.54 -0.14 -0.55 8.37 8.21 2oofA1 LEU 87 HA -0.04 -0.00 0.41 -0.75 4.35 3.97 2oofA1 LEU 87 HB2 0.00 0.17 0.18 -0.04 1.64 1.95 2oofA1 LEU 87 HB3 -0.01 -0.08 0.01 -0.04 1.64 1.53 2oofA1 LEU 87 HG 0.00 0.17 0.05 -0.04 1.64 1.82 2oofA1 LEU 87 HD13 0.01 -0.03 -0.04 -0.04 0.93 0.83 2oofA1 LEU 87 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.81 2oofA1 ARG 88 H -0.08 0.46 -0.21 -0.55 8.46 8.08 2oofA1 ARG 88 HA -0.05 0.11 0.42 -0.75 4.34 4.06 2oofA1 ARG 88 HB2 -0.18 0.20 0.21 -0.04 1.90 2.08 2oofA1 ARG 88 HB3 -0.12 -0.02 -0.01 -0.04 1.80 1.61 2oofA1 ARG 88 HG2 0.02 -0.07 0.02 -0.04 1.67 1.61 2oofA1 ARG 88 HG3 0.03 0.07 0.04 -0.04 1.67 1.77 2oofA1 ARG 88 HD2 0.07 0.05 0.02 -0.04 3.22 3.32 2oofA1 ARG 88 HD3 -0.05 -0.00 0.01 -0.04 3.22 3.14 2oofA1 GLN 89 H -0.37 0.57 -0.02 -0.55 8.47 8.10 2oofA1 GLN 89 HA -0.23 0.03 0.43 -0.75 4.36 3.83 2oofA1 GLN 89 HB2 -0.32 0.05 0.15 -0.04 2.15 1.99 2oofA1 GLN 89 HB3 -0.23 -0.05 0.07 -0.04 2.02 1.76 2oofA1 GLN 89 HG2 -1.26 0.19 0.09 -0.04 2.40 1.38 2oofA1 GLN 89 HG3 -0.86 -0.07 -0.01 -0.04 2.39 1.42 2oofA1 GLN 89 HE21 -0.09 0.00 0.01 -0.04 6.97 6.85 2oofA1 GLN 89 HE22 -0.15 -0.03 0.01 -0.04 7.69 7.49 2oofA1 LYS 90 H -0.12 0.39 -0.42 -0.55 8.42 7.71 2oofA1 LYS 90 HA -0.07 0.05 0.52 -0.75 4.32 4.07 2oofA1 LYS 90 HB2 -0.06 0.10 0.15 -0.04 1.87 2.02 2oofA1 LYS 90 HB3 -0.04 -0.09 0.07 -0.04 1.79 1.68 2oofA1 LYS 90 HG2 -0.04 -0.06 0.02 -0.04 1.46 1.34 2oofA1 LYS 90 HG3 -0.07 0.10 0.01 -0.04 1.46 1.46 2oofA1 LYS 90 HD2 -0.04 -0.01 -0.17 -0.04 1.69 1.43 2oofA1 LYS 90 HD3 -0.03 -0.05 -0.02 -0.04 1.68 1.54 2oofA1 LYS 90 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2oofA1 LYS 90 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.87 2oofA1 GLY 91 H -0.07 0.41 -0.34 -0.55 8.43 7.88 2oofA1 GLY 91 HA2 -0.04 0.02 0.24 -0.51 4.01 3.72 2oofA1 GLY 91 HA3 -0.03 0.13 0.85 -0.51 4.01 4.44 2oofA1 VAL 92 H -0.04 0.51 0.07 -0.55 8.24 8.24 2oofA1 VAL 92 HA -0.01 0.07 0.51 -0.75 4.13 3.94 2oofA1 VAL 92 HB -0.01 -0.02 -0.05 -0.04 2.12 1.99 2oofA1 VAL 92 HG13 -0.01 -0.01 -0.12 -0.04 0.97 0.79 2oofA1 VAL 92 HG23 -0.02 0.01 -0.00 -0.04 0.95 0.90 2oofA1 PRO 93 HA 0.03 0.08 0.44 -0.51 4.44 4.48 2oofA1 PRO 93 HB2 0.00 -0.16 0.06 -0.04 2.28 2.15 2oofA1 PRO 93 HB3 0.00 0.13 0.16 -0.04 2.02 2.27 2oofA1 PRO 93 HG2 -0.01 -0.14 0.13 -0.04 2.03 1.97 2oofA1 PRO 93 HG3 -0.01 0.08 0.11 -0.04 2.03 2.18 2oofA1 PRO 93 HD2 -0.01 0.05 0.26 -0.04 3.68 3.94 2oofA1 PRO 93 HD3 -0.01 0.30 0.29 -0.04 3.65 4.19 2oofA1 TYR 94 H 0.14 0.22 0.19 -0.55 8.29 8.28 2oofA1 TYR 94 HA -0.02 0.11 0.37 -0.75 4.56 4.27 2oofA1 TYR 94 HB2 -0.02 0.12 0.14 -0.04 3.06 3.26 2oofA1 TYR 94 HB3 -0.01 -0.03 0.12 -0.04 2.98 3.02 2oofA1 TYR 94 HD2 -0.01 0.01 -0.00 -0.04 7.15 7.11 2oofA1 TYR 94 HE2 -0.00 -0.01 -0.07 -0.04 6.85 6.72 2oofA1 ALA 95 H -0.02 0.10 -0.23 -0.55 8.40 7.70 2oofA1 ALA 95 HA -0.31 0.07 0.37 -0.75 4.34 3.72 2oofA1 ALA 95 HB3 -0.07 0.02 0.04 -0.04 1.41 1.36 2oofA1 GLU 96 H -0.06 0.22 -0.27 -0.55 8.60 7.96 2oofA1 GLU 96 HA -0.06 0.04 0.39 -0.75 4.29 3.91 2oofA1 GLU 96 HB2 -0.03 -0.04 0.08 -0.04 2.09 2.05 2oofA1 GLU 96 HB3 -0.02 0.18 0.07 -0.04 1.99 2.17 2oofA1 GLU 96 HG2 -0.02 0.01 -0.04 -0.04 2.34 2.25 2oofA1 GLU 96 HG3 -0.02 0.01 -0.27 -0.04 2.34 2.01 2oofA1 ILE 97 H -0.04 0.41 -0.18 -0.55 8.25 7.89 2oofA1 ILE 97 HA -0.01 0.02 0.31 -0.75 4.18 3.75 2oofA1 ILE 97 HB 0.07 0.11 0.09 -0.04 1.89 2.13 2oofA1 ILE 97 HG12 0.02 -0.05 -0.05 -0.04 1.49 1.37 2oofA1 ILE 97 HG13 0.02 0.11 -0.15 -0.04 1.21 1.16 2oofA1 ILE 97 HG23 0.07 -0.03 -0.08 -0.04 0.93 0.85 2oofA1 ILE 97 HD13 0.09 0.01 -0.13 -0.04 0.88 0.81 2oofA1 ALA 98 H -0.27 0.61 -0.22 -0.55 8.40 7.97 2oofA1 ALA 98 HA -0.12 0.04 0.42 -0.75 4.34 3.93 2oofA1 ALA 98 HB3 -0.44 0.02 0.07 -0.04 1.41 1.01 2oofA1 ARG 99 H -0.12 0.52 -0.02 -0.55 8.46 8.29 2oofA1 ARG 99 HA -0.07 0.02 0.40 -0.75 4.34 3.94 2oofA1 ARG 99 HB2 -0.05 -0.05 0.12 -0.04 1.90 1.88 2oofA1 ARG 99 HB3 -0.07 -0.02 0.14 -0.04 1.80 1.80 2oofA1 ARG 99 HG2 -0.06 0.16 0.21 -0.04 1.67 1.93 2oofA1 ARG 99 HG3 -0.04 0.02 -0.13 -0.04 1.67 1.48 2oofA1 ARG 99 HD2 -0.05 -0.04 -0.01 -0.04 3.22 3.09 2oofA1 ARG 99 HD3 -0.04 -0.05 -0.00 -0.04 3.22 3.09 2oofA1 LYS 100 H -0.05 0.32 -0.51 -0.55 8.42 7.63 2oofA1 LYS 100 HA -0.02 0.13 0.76 -0.75 4.32 4.43 2oofA1 LYS 100 HB2 -0.02 0.07 0.07 -0.04 1.87 1.95 2oofA1 LYS 100 HB3 -0.01 -0.06 0.15 -0.04 1.79 1.82 2oofA1 LYS 100 HG2 -0.03 0.09 -0.04 -0.04 1.46 1.44 2oofA1 LYS 100 HG3 -0.02 -0.06 -0.02 -0.04 1.46 1.33 2oofA1 LYS 100 HD2 -0.02 0.09 -0.10 -0.04 1.69 1.62 2oofA1 LYS 100 HD3 -0.02 -0.04 -0.05 -0.04 1.68 1.52 2oofA1 LYS 100 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.91 2oofA1 LYS 100 HE3 -0.01 0.02 0.06 -0.04 2.99 3.02 2oofA1 GLY 101 H -0.04 0.57 -0.26 -0.55 8.43 8.16 2oofA1 GLY 101 HA2 -0.02 -0.02 0.26 -0.51 4.01 3.73 2oofA1 GLY 101 HA3 -0.01 0.13 0.85 -0.51 4.01 4.46 2oofA1 GLY 102 H -0.02 0.46 0.17 -0.55 8.43 8.50 2oofA1 GLY 102 HA2 0.02 0.02 0.41 -0.51 4.01 3.95 2oofA1 GLY 102 HA3 0.04 0.01 0.20 -0.51 4.01 3.74 2oofA1 GLY 103 H 0.05 0.11 0.15 -0.55 8.43 8.19 2oofA1 GLY 103 HA2 0.08 0.08 0.32 -0.51 4.01 3.98 2oofA1 GLY 103 HA3 0.07 0.22 0.83 -0.51 4.01 4.62 2oofA1 ILE 104 H 0.00 0.22 0.14 -0.55 8.25 8.07 2oofA1 ILE 104 HA -0.04 0.06 0.37 -0.75 4.18 3.82 2oofA1 ILE 104 HB -0.07 0.04 0.10 -0.04 1.89 1.92 2oofA1 ILE 104 HG12 0.02 -0.02 -0.13 -0.04 1.49 1.32 2oofA1 ILE 104 HG13 0.07 -0.02 0.05 -0.04 1.21 1.26 2oofA1 ILE 104 HG23 -0.05 0.02 -0.04 -0.04 0.93 0.82 2oofA1 ILE 104 HD13 -0.45 0.04 -0.07 -0.04 0.88 0.36 2oofA1 ILE 105 H -0.01 0.14 -0.31 -0.55 8.25 7.52 2oofA1 ILE 105 HA -0.01 0.04 0.28 -0.75 4.18 3.74 2oofA1 ILE 105 HB -0.02 -0.01 0.04 -0.04 1.89 1.86 2oofA1 ILE 105 HG12 -0.03 0.03 -0.02 -0.04 1.49 1.43 2oofA1 ILE 105 HG13 -0.02 0.02 -0.13 -0.04 1.21 1.05 2oofA1 ILE 105 HG23 -0.01 0.05 -0.18 -0.04 0.93 0.75 2oofA1 ILE 105 HD13 -0.03 -0.02 0.03 -0.04 0.88 0.83 2oofA1 SER 106 H -0.01 0.35 -0.51 -0.55 8.46 7.75 2oofA1 SER 106 HA -0.01 0.05 0.39 -0.75 4.49 4.17 2oofA1 SER 106 HB2 -0.00 0.35 0.16 -0.04 3.95 4.41 2oofA1 SER 106 HB3 -0.01 0.21 0.14 -0.04 3.93 4.22 2oofA1 THR 107 H -0.06 0.27 -0.18 -0.55 8.28 7.75 2oofA1 THR 107 HA -0.09 0.08 0.49 -0.75 4.39 4.12 2oofA1 THR 107 HB -0.21 0.12 0.13 -0.04 4.32 4.32 2oofA1 THR 107 HG23 -0.75 0.03 -0.05 -0.04 1.22 0.41 2oofA1 VAL 108 H 0.01 0.43 -0.16 -0.55 8.24 7.96 2oofA1 VAL 108 HA 0.11 0.28 0.48 -0.75 4.13 4.25 2oofA1 VAL 108 HB 0.02 0.07 0.12 -0.04 2.12 2.29 2oofA1 VAL 108 HG13 0.03 -0.02 -0.31 -0.04 0.97 0.63 2oofA1 VAL 108 HG23 0.11 0.00 -0.13 -0.04 0.95 0.89 2oofA1 ARG 109 H 0.01 0.64 -0.09 -0.55 8.46 8.46 2oofA1 ARG 109 HA 0.01 0.01 0.45 -0.75 4.34 4.07 2oofA1 ARG 109 HB2 0.00 0.11 0.14 -0.04 1.90 2.11 2oofA1 ARG 109 HB3 0.00 -0.05 0.01 -0.04 1.80 1.72 2oofA1 ARG 109 HG2 -0.00 -0.07 0.03 -0.04 1.67 1.58 2oofA1 ARG 109 HG3 -0.01 0.18 0.04 -0.04 1.67 1.84 2oofA1 ARG 109 HD2 -0.01 0.05 -0.01 -0.04 3.22 3.21 2oofA1 ARG 109 HD3 -0.01 -0.04 -0.00 -0.04 3.22 3.13 2oofA1 ALA 110 H 0.01 0.46 -0.20 -0.55 8.40 8.12 2oofA1 ALA 110 HA 0.02 0.00 0.39 -0.75 4.34 3.99 2oofA1 ALA 110 HB3 0.02 0.02 -0.06 -0.04 1.41 1.34 2oofA1 THR 111 H 0.04 0.68 -0.11 -0.55 8.28 8.33 2oofA1 THR 111 HA 0.06 -0.07 0.38 -0.75 4.39 4.01 2oofA1 THR 111 HB 0.13 0.37 0.17 -0.04 4.32 4.95 2oofA1 THR 111 HG23 0.16 -0.05 -0.15 -0.04 1.22 1.14 2oofA1 ARG 112 H 0.05 0.61 -0.11 -0.55 8.46 8.46 2oofA1 ARG 112 HA 0.06 -0.06 0.45 -0.75 4.34 4.04 2oofA1 ARG 112 HB2 0.03 0.07 0.20 -0.04 1.90 2.16 2oofA1 ARG 112 HB3 0.03 -0.11 -0.01 -0.04 1.80 1.68 2oofA1 ARG 112 HG2 0.05 -0.17 0.09 -0.04 1.67 1.61 2oofA1 ARG 112 HG3 0.06 0.24 0.17 -0.04 1.67 2.10 2oofA1 ARG 112 HD2 0.02 -0.02 -0.05 -0.04 3.22 3.12 2oofA1 ARG 112 HD3 0.02 -0.11 -0.00 -0.04 3.22 3.09 2oofA1 ALA 113 H 0.03 0.46 -0.21 -0.55 8.40 8.13 2oofA1 ALA 113 HA 0.02 -0.03 0.39 -0.75 4.34 3.96 2oofA1 ALA 113 HB3 0.02 -0.02 0.10 -0.04 1.41 1.47 2oofA1 ALA 114 H 0.03 0.33 -0.30 -0.55 8.40 7.93 2oofA1 ALA 114 HA 0.02 -0.07 0.50 -0.75 4.34 4.04 2oofA1 ALA 114 HB3 0.03 -0.01 0.04 -0.04 1.41 1.43 2oofA1 SER 115 H 0.02 0.01 0.20 -0.55 8.46 8.15 2oofA1 SER 115 HA 0.03 0.24 0.60 -0.75 4.49 4.60 2oofA1 SER 115 HB2 0.02 -0.01 0.17 -0.04 3.95 4.09 2oofA1 SER 115 HB3 0.02 0.13 0.16 -0.04 3.93 4.19 2oofA1 GLU 116 H 0.02 0.19 0.18 -0.55 8.60 8.45 2oofA1 GLU 116 HA 0.04 0.15 0.39 -0.75 4.29 4.12 2oofA1 GLU 116 HB2 0.02 0.04 0.18 -0.04 2.09 2.29 2oofA1 GLU 116 HB3 0.01 -0.04 0.12 -0.04 1.99 2.03 2oofA1 GLU 116 HG2 0.01 -0.01 -0.07 -0.04 2.34 2.22 2oofA1 GLU 116 HG3 0.03 0.11 0.10 -0.04 2.34 2.54 2oofA1 ASP 117 H 0.02 0.07 -0.12 -0.55 8.40 7.83 2oofA1 ASP 117 HA 0.06 0.13 0.36 -0.75 4.63 4.43 2oofA1 ASP 117 HB2 0.03 -0.05 0.04 -0.04 2.71 2.69 2oofA1 ASP 117 HB3 0.05 0.06 -0.01 -0.04 2.70 2.76 2oofA1 GLN 118 H 0.04 0.05 -0.36 -0.55 8.47 7.66 2oofA1 GLN 118 HA 0.04 0.07 0.45 -0.75 4.36 4.16 2oofA1 GLN 118 HB2 0.02 0.10 0.15 -0.04 2.15 2.39 2oofA1 GLN 118 HB3 0.01 0.04 0.01 -0.04 2.02 2.04 2oofA1 GLN 118 HG2 0.02 0.05 0.04 -0.04 2.40 2.47 2oofA1 GLN 118 HG3 0.02 -0.08 0.05 -0.04 2.39 2.34 2oofA1 GLN 118 HE21 0.01 0.04 0.03 -0.04 6.97 7.01 2oofA1 GLN 118 HE22 0.01 0.02 0.02 -0.04 7.69 7.70 2oofA1 LEU 119 H 0.05 0.56 -0.12 -0.55 8.37 8.30 2oofA1 LEU 119 HA -0.03 0.04 0.31 -0.75 4.35 3.93 2oofA1 LEU 119 HB2 0.06 0.10 0.07 -0.04 1.64 1.84 2oofA1 LEU 119 HB3 0.03 -0.04 -0.08 -0.04 1.64 1.52 2oofA1 LEU 119 HG 0.04 0.08 -0.15 -0.04 1.64 1.57 2oofA1 LEU 119 HD13 0.07 0.03 -0.12 -0.04 0.93 0.86 2oofA1 LEU 119 HD23 0.02 -0.02 -0.20 -0.04 0.89 0.65 2oofA1 PHE 120 H 0.18 0.43 -0.25 -0.55 8.34 8.15 2oofA1 PHE 120 HA -0.03 0.04 0.38 -0.75 4.62 4.26 2oofA1 PHE 120 HB2 -0.01 0.00 0.10 -0.04 3.15 3.20 2oofA1 PHE 120 HB3 -0.01 0.10 0.17 -0.04 3.06 3.28 2oofA1 PHE 120 HD2 -0.01 0.02 -0.05 -0.04 7.28 7.19 2oofA1 PHE 120 HE2 -0.01 0.02 -0.20 -0.04 7.38 7.15 2oofA1 PHE 120 HZ -0.01 0.06 -0.08 -0.04 7.32 7.25 2oofA1 GLU 121 H 0.11 0.49 -0.07 -0.55 8.60 8.59 2oofA1 GLU 121 HA -0.21 0.02 0.43 -0.75 4.29 3.78 2oofA1 GLU 121 HB2 0.01 0.06 0.18 -0.04 2.09 2.31 2oofA1 GLU 121 HB3 -0.03 -0.04 0.04 -0.04 1.99 1.92 2oofA1 GLU 121 HG2 0.16 0.20 0.11 -0.04 2.34 2.78 2oofA1 GLU 121 HG3 0.06 -0.09 0.02 -0.04 2.34 2.29 2oofA1 LEU 122 H -0.08 0.53 -0.22 -0.55 8.37 8.06 2oofA1 LEU 122 HA -0.11 0.00 0.51 -0.75 4.35 3.99 2oofA1 LEU 122 HB2 -0.13 0.07 0.17 -0.04 1.64 1.70 2oofA1 LEU 122 HB3 -0.22 0.02 0.08 -0.04 1.64 1.48 2oofA1 LEU 122 HG -0.05 0.02 0.03 -0.04 1.64 1.59 2oofA1 LEU 122 HD13 -0.06 -0.02 -0.03 -0.04 0.93 0.77 2oofA1 LEU 122 HD23 -0.07 -0.02 0.04 -0.04 0.89 0.80 2oofA1 ALA 123 H -0.18 0.43 -0.20 -0.55 8.40 7.91 2oofA1 ALA 123 HA -0.19 0.10 0.61 -0.75 4.34 4.11 2oofA1 ALA 123 HB3 -0.12 -0.02 0.05 -0.04 1.41 1.28 2oofA1 LEU 124 H -0.33 0.45 -0.12 -0.55 8.37 7.82 2oofA1 LEU 124 HA -0.25 0.01 0.32 -0.75 4.35 3.67 2oofA1 LEU 124 HB2 -0.26 0.16 0.15 -0.04 1.64 1.65 2oofA1 LEU 124 HB3 -0.19 -0.05 -0.06 -0.04 1.64 1.29 2oofA1 LEU 124 HG -1.07 0.15 -0.00 -0.04 1.64 0.68 2oofA1 LEU 124 HD13 -0.26 -0.02 -0.02 -0.04 0.93 0.59 2oofA1 LEU 124 HD23 -0.32 -0.01 -0.04 -0.04 0.89 0.48 2oofA1 PRO 125 HA -0.07 0.04 0.46 -0.51 4.44 4.36 2oofA1 PRO 125 HB2 -0.05 0.01 -0.02 -0.04 2.28 2.17 2oofA1 PRO 125 HB3 -0.06 -0.01 0.08 -0.04 2.02 1.99 2oofA1 PRO 125 HG2 -0.10 0.14 0.01 -0.04 2.03 2.03 2oofA1 PRO 125 HG3 -0.08 -0.00 0.06 -0.04 2.03 1.97 2oofA1 PRO 125 HD2 -0.16 0.15 -0.29 -0.04 3.68 3.34 2oofA1 PRO 125 HD3 -0.12 0.08 0.10 -0.04 3.65 3.67 2oofA1 ARG 126 H -0.10 0.33 -0.39 -0.55 8.46 7.76 2oofA1 ARG 126 HA -0.03 0.02 0.46 -0.75 4.34 4.04 2oofA1 ARG 126 HB2 -0.07 0.20 0.18 -0.04 1.90 2.16 2oofA1 ARG 126 HB3 -0.01 -0.10 0.02 -0.04 1.80 1.67 2oofA1 ARG 126 HG2 -0.03 -0.09 0.02 -0.04 1.67 1.52 2oofA1 ARG 126 HG3 -0.11 0.08 0.09 -0.04 1.67 1.69 2oofA1 ARG 126 HD2 -0.24 0.12 0.10 -0.04 3.22 3.17 2oofA1 ARG 126 HD3 -0.07 -0.11 0.01 -0.04 3.22 3.01 2oofA1 VAL 127 H -0.07 0.59 -0.03 -0.55 8.24 8.17 2oofA1 VAL 127 HA -0.02 -0.02 0.35 -0.75 4.13 3.68 2oofA1 VAL 127 HB -0.07 0.14 0.03 -0.04 2.12 2.18 2oofA1 VAL 127 HG13 -0.02 -0.00 -0.17 -0.04 0.97 0.73 2oofA1 VAL 127 HG23 -0.05 0.06 -0.07 -0.04 0.95 0.85 2oofA1 LYS 128 H -0.06 0.46 -0.24 -0.55 8.42 8.03 2oofA1 LYS 128 HA -0.04 0.04 0.36 -0.75 4.32 3.93 2oofA1 LYS 128 HB2 -0.05 0.09 0.12 -0.04 1.87 1.99 2oofA1 LYS 128 HB3 -0.04 -0.05 0.01 -0.04 1.79 1.66 2oofA1 LYS 128 HG2 -0.05 -0.00 -0.00 -0.04 1.46 1.37 2oofA1 LYS 128 HG3 -0.07 0.20 0.00 -0.04 1.46 1.56 2oofA1 LYS 128 HD2 -0.05 -0.05 -0.08 -0.04 1.69 1.47 2oofA1 LYS 128 HD3 -0.04 -0.03 -0.03 -0.04 1.68 1.55 2oofA1 LYS 128 HE2 -0.07 -0.01 -0.14 -0.04 2.99 2.72 2oofA1 LYS 128 HE3 -0.04 -0.05 -0.06 -0.04 2.99 2.79 2oofA1 SER 129 H -0.03 0.41 -0.37 -0.55 8.46 7.92 2oofA1 SER 129 HA -0.02 0.01 0.43 -0.75 4.49 4.16 2oofA1 SER 129 HB2 -0.01 0.17 0.16 -0.04 3.95 4.23 2oofA1 SER 129 HB3 -0.00 0.01 0.04 -0.04 3.93 3.93 2oofA1 LEU 130 H -0.01 0.34 -0.21 -0.55 8.37 7.94 2oofA1 LEU 130 HA 0.01 -0.05 0.42 -0.75 4.35 3.98 2oofA1 LEU 130 HB2 -0.00 0.19 0.10 -0.04 1.64 1.89 2oofA1 LEU 130 HB3 0.01 -0.06 -0.02 -0.04 1.64 1.53 2oofA1 LEU 130 HG 0.01 0.17 -0.01 -0.04 1.64 1.77 2oofA1 LEU 130 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.82 2oofA1 LEU 130 HD23 0.02 -0.02 -0.13 -0.04 0.89 0.72 2oofA1 ILE 131 H -0.02 0.56 -0.14 -0.55 8.25 8.10 2oofA1 ILE 131 HA -0.04 0.24 0.37 -0.75 4.18 4.00 2oofA1 ILE 131 HB -0.04 0.06 0.14 -0.04 1.89 2.01 2oofA1 ILE 131 HG12 -0.04 0.11 -0.06 -0.04 1.49 1.46 2oofA1 ILE 131 HG13 -0.03 0.12 -0.05 -0.04 1.21 1.21 2oofA1 ILE 131 HG23 -0.07 -0.00 -0.16 -0.04 0.93 0.66 2oofA1 ILE 131 HD13 -0.04 -0.03 -0.18 -0.04 0.88 0.60 2oofA1 ARG 132 H -0.03 0.49 -0.15 -0.55 8.46 8.21 2oofA1 ARG 132 HA -0.08 0.06 0.40 -0.75 4.34 3.97 2oofA1 ARG 132 HB2 -0.04 -0.11 0.12 -0.04 1.90 1.84 2oofA1 ARG 132 HB3 -0.05 0.02 0.10 -0.04 1.80 1.83 2oofA1 ARG 132 HG2 -0.02 0.21 0.13 -0.04 1.67 1.95 2oofA1 ARG 132 HG3 -0.00 -0.05 -0.15 -0.04 1.67 1.43 2oofA1 ARG 132 HD2 -0.02 -0.08 -0.00 -0.04 3.22 3.08 2oofA1 ARG 132 HD3 -0.03 0.02 -0.02 -0.04 3.22 3.16 2oofA1 GLU 133 H 0.00 0.33 -0.64 -0.55 8.60 7.75 2oofA1 GLU 133 HA 0.11 0.05 0.65 -0.75 4.29 4.35 2oofA1 GLU 133 HB2 0.05 0.15 0.17 -0.04 2.09 2.41 2oofA1 GLU 133 HB3 0.10 -0.08 0.10 -0.04 1.99 2.07 2oofA1 GLU 133 HG2 0.06 -0.03 0.02 -0.04 2.34 2.34 2oofA1 GLU 133 HG3 0.03 0.32 0.06 -0.04 2.34 2.71 2oofA1 GLY 134 H -0.03 0.48 -0.21 -0.55 8.43 8.13 2oofA1 GLY 134 HA2 -0.15 0.02 0.22 -0.51 4.01 3.58 2oofA1 GLY 134 HA3 0.07 0.14 0.80 -0.51 4.01 4.51 2oofA1 VAL 135 H 0.01 0.41 0.03 -0.55 8.24 8.14 2oofA1 VAL 135 HA 0.02 0.10 0.41 -0.75 4.13 3.90 2oofA1 VAL 135 HB 0.00 -0.05 -0.20 -0.04 2.12 1.83 2oofA1 VAL 135 HG13 0.01 -0.03 -0.27 -0.04 0.97 0.64 2oofA1 VAL 135 HG23 0.03 -0.00 -0.07 -0.04 0.95 0.87 2oofA1 THR 136 H -0.01 0.71 0.33 -0.55 8.28 8.76 2oofA1 THR 136 HA -0.05 0.23 0.91 -0.75 4.39 4.73 2oofA1 THR 136 HB -0.06 -0.07 0.08 -0.04 4.32 4.23 2oofA1 THR 136 HG23 -0.10 0.05 -0.15 -0.04 1.22 0.97 2oofA1 THR 137 H -0.01 0.36 0.18 -0.55 8.28 8.26 2oofA1 THR 137 HA -0.01 0.27 0.85 -0.75 4.39 4.74 2oofA1 THR 137 HB -0.00 -0.03 -0.02 -0.04 4.32 4.23 2oofA1 THR 137 HG23 -0.00 -0.01 -0.31 -0.04 1.22 0.85 2oofA1 VAL 138 H -0.00 0.81 0.26 -0.55 8.24 8.75 2oofA1 VAL 138 HA 0.01 0.14 0.92 -0.75 4.13 4.45 2oofA1 VAL 138 HB 0.01 -0.02 -0.19 -0.04 2.12 1.88 2oofA1 VAL 138 HG13 0.00 0.02 -0.15 -0.04 0.97 0.80 2oofA1 VAL 138 HG23 0.02 0.01 -0.08 -0.04 0.95 0.85 2oofA1 GLU 139 H 0.00 0.48 0.25 -0.55 8.60 8.79 2oofA1 GLU 139 HA -0.02 0.24 0.92 -0.75 4.29 4.67 2oofA1 GLU 139 HB2 -0.02 0.03 -0.08 -0.04 2.09 1.98 2oofA1 GLU 139 HB3 -0.02 -0.19 -0.18 -0.04 1.99 1.56 2oofA1 GLU 139 HG2 -0.06 0.15 -0.20 -0.04 2.34 2.19 2oofA1 GLU 139 HG3 -0.05 0.05 -0.22 -0.04 2.34 2.09 2oofA1 ILE 140 H -0.03 0.78 0.33 -0.55 8.25 8.78 2oofA1 ILE 140 HA -0.04 0.12 0.89 -0.75 4.18 4.40 2oofA1 ILE 140 HB -0.00 0.02 0.01 -0.04 1.89 1.87 2oofA1 ILE 140 HG12 0.02 -0.05 -0.28 -0.04 1.49 1.14 2oofA1 ILE 140 HG13 0.00 0.02 -0.56 -0.04 1.21 0.63 2oofA1 ILE 140 HG23 0.03 -0.01 -0.11 -0.04 0.93 0.80 2oofA1 ILE 140 HD13 0.02 0.01 -0.17 -0.04 0.88 0.70 2oofA1 LYS 141 H -0.12 0.32 0.30 -0.55 8.42 8.36 2oofA1 LYS 141 HA -0.11 0.24 1.07 -0.75 4.32 4.77 2oofA1 LYS 141 HB2 -0.45 0.03 0.09 -0.04 1.87 1.50 2oofA1 LYS 141 HB3 -0.25 -0.10 0.03 -0.04 1.79 1.43 2oofA1 LYS 141 HG2 -0.25 -0.04 -0.22 -0.04 1.46 0.91 2oofA1 LYS 141 HG3 -0.30 -0.01 -0.24 -0.04 1.46 0.86 2oofA1 LYS 141 HD2 -1.07 0.06 -0.27 -0.04 1.69 0.38 2oofA1 LYS 141 HD3 -0.54 -0.06 -0.18 -0.04 1.68 0.86 2oofA1 LYS 141 HE2 -1.40 -0.05 -0.24 -0.04 2.99 1.26 2oofA1 LYS 141 HE3 -0.34 -0.08 -0.22 -0.04 2.99 2.31 2oofA1 SER 142 H -0.08 0.20 0.26 -0.55 8.46 8.30 2oofA1 SER 142 HA 0.03 0.22 0.71 -0.75 4.49 4.70 2oofA1 SER 142 HB2 0.03 -0.09 0.29 -0.04 3.95 4.14 2oofA1 SER 142 HB3 0.00 0.26 0.17 -0.04 3.93 4.32 2oofA1 GLY 143 H 0.04 -0.01 0.12 -0.55 8.43 8.04 2oofA1 GLY 143 HA2 0.08 0.09 0.41 -0.51 4.01 4.08 2oofA1 GLY 143 HA3 -0.07 0.30 0.88 -0.51 4.01 4.61 2oofA1 TYR 144 H 0.12 0.14 -0.11 -0.55 8.29 7.89 2oofA1 TYR 144 HA 0.09 0.21 0.82 -0.75 4.56 4.93 2oofA1 TYR 144 HB2 0.14 0.08 -0.04 -0.04 3.06 3.20 2oofA1 TYR 144 HB3 0.10 0.01 0.06 -0.04 2.98 3.11 2oofA1 TYR 144 HD2 0.13 0.13 -0.01 -0.04 7.15 7.36 2oofA1 TYR 144 HE2 0.08 0.05 -0.01 -0.04 6.85 6.92 2oofA1 GLY 145 H 0.15 -0.16 -0.09 -0.55 8.43 7.79 2oofA1 GLY 145 HA2 0.12 0.32 0.74 -0.51 4.01 4.68 2oofA1 GLY 145 HA3 0.12 -0.01 0.03 -0.51 4.01 3.63 2oofA1 LEU 146 H 0.18 -0.03 0.04 -0.55 8.37 8.01 2oofA1 LEU 146 HA 0.32 0.04 0.35 -0.75 4.35 4.31 2oofA1 LEU 146 HB2 -0.08 0.18 -0.13 -0.04 1.64 1.58 2oofA1 LEU 146 HB3 -0.41 -0.03 0.18 -0.04 1.64 1.34 2oofA1 LEU 146 HG 0.07 -0.04 -0.46 -0.04 1.64 1.17 2oofA1 LEU 146 HD13 -0.08 0.01 -0.26 -0.04 0.93 0.56 2oofA1 LEU 146 HD23 0.22 0.00 0.09 -0.04 0.89 1.16 2oofA1 THR 147 H 0.24 0.26 -0.09 -0.55 8.28 8.14 2oofA1 THR 147 HA 0.34 0.14 0.44 -0.75 4.39 4.56 2oofA1 THR 147 HB 0.14 -0.02 0.11 -0.04 4.32 4.51 2oofA1 THR 147 HG23 0.06 0.10 -0.17 -0.04 1.22 1.17 2oofA1 LEU 148 H 0.19 0.22 0.10 -0.55 8.37 8.34 2oofA1 LEU 148 HA 0.07 0.07 0.40 -0.75 4.35 4.14 2oofA1 LEU 148 HB2 0.07 0.01 0.11 -0.04 1.64 1.79 2oofA1 LEU 148 HB3 0.07 -0.02 0.13 -0.04 1.64 1.77 2oofA1 LEU 148 HG -0.01 0.00 -0.02 -0.04 1.64 1.57 2oofA1 LEU 148 HD13 0.00 0.02 -0.10 -0.04 0.93 0.81 2oofA1 LEU 148 HD23 0.01 0.01 -0.26 -0.04 0.89 0.61 2oofA1 GLU 149 H 0.07 0.10 -0.06 -0.55 8.60 8.17 2oofA1 GLU 149 HA 0.04 0.13 0.35 -0.75 4.29 4.05 2oofA1 GLU 149 HB2 0.05 -0.04 0.05 -0.04 2.09 2.12 2oofA1 GLU 149 HB3 0.04 0.09 -0.03 -0.04 1.99 2.05 2oofA1 GLU 149 HG2 0.03 0.07 0.01 -0.04 2.34 2.41 2oofA1 GLU 149 HG3 0.03 0.05 0.02 -0.04 2.34 2.40 2oofA1 ASP 150 H 0.08 0.02 -0.31 -0.55 8.40 7.64 2oofA1 ASP 150 HA 0.06 0.18 0.46 -0.75 4.63 4.58 2oofA1 ASP 150 HB2 0.10 -0.10 -0.08 -0.04 2.71 2.59 2oofA1 ASP 150 HB3 0.09 0.07 0.01 -0.04 2.70 2.83 2oofA1 GLU 151 H 0.10 0.45 -0.19 -0.55 8.60 8.41 2oofA1 GLU 151 HA 0.08 -0.08 0.56 -0.75 4.29 4.10 2oofA1 GLU 151 HB2 0.07 0.16 0.19 -0.04 2.09 2.46 2oofA1 GLU 151 HB3 0.04 0.00 0.04 -0.04 1.99 2.03 2oofA1 GLU 151 HG2 0.18 -0.11 0.11 -0.04 2.34 2.48 2oofA1 GLU 151 HG3 0.16 0.02 0.03 -0.04 2.34 2.51 2oofA1 LEU 152 H 0.04 0.46 -0.01 -0.55 8.37 8.30 2oofA1 LEU 152 HA 0.01 0.07 0.40 -0.75 4.35 4.07 2oofA1 LEU 152 HB2 0.02 0.04 0.12 -0.04 1.64 1.77 2oofA1 LEU 152 HB3 0.01 0.01 -0.07 -0.04 1.64 1.54 2oofA1 LEU 152 HG -0.02 0.03 -0.02 -0.04 1.64 1.59 2oofA1 LEU 152 HD13 -0.02 -0.00 -0.00 -0.04 0.93 0.87 2oofA1 LEU 152 HD23 -0.01 -0.01 -0.17 -0.04 0.89 0.66 2oofA1 LYS 153 H 0.04 0.39 -0.31 -0.55 8.42 7.98 2oofA1 LYS 153 HA 0.02 0.01 0.29 -0.75 4.32 3.89 2oofA1 LYS 153 HB2 0.03 -0.11 0.10 -0.04 1.87 1.85 2oofA1 LYS 153 HB3 0.04 0.24 0.16 -0.04 1.79 2.19 2oofA1 LYS 153 HG2 0.06 0.22 0.08 -0.04 1.46 1.77 2oofA1 LYS 153 HG3 0.05 -0.10 0.05 -0.04 1.46 1.42 2oofA1 LYS 153 HD2 0.04 -0.18 0.03 -0.04 1.69 1.54 2oofA1 LYS 153 HD3 0.05 -0.07 -0.00 -0.04 1.68 1.61 2oofA1 LYS 153 HE2 0.07 -0.05 0.01 -0.04 2.99 2.97 2oofA1 LYS 153 HE3 0.05 -0.03 -0.08 -0.04 2.99 2.89 2oofA1 LEU 155 HA 0.01 -0.07 0.28 -0.75 4.35 3.81 2oofA1 LEU 155 HB2 0.00 0.07 0.06 -0.04 1.64 1.73 2oofA1 LEU 155 HB3 -0.01 0.21 0.01 -0.04 1.64 1.82 2oofA1 LEU 155 HG 0.00 0.14 0.06 -0.04 1.64 1.81 2oofA1 LEU 155 HD13 -0.02 -0.03 -0.21 -0.04 0.93 0.62 2oofA1 LEU 155 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.73 2oofA1 ARG 156 H 0.02 0.55 -1.04 -0.55 8.46 7.44 2oofA1 ARG 156 HA 0.00 0.08 0.48 -0.75 4.34 4.14 2oofA1 ARG 156 HB2 0.01 0.09 0.15 -0.04 1.90 2.11 2oofA1 ARG 156 HB3 -0.01 -0.09 0.00 -0.04 1.80 1.66 2oofA1 ARG 156 HG2 -0.01 0.02 -0.01 -0.04 1.67 1.64 2oofA1 ARG 156 HG3 0.00 0.20 -0.04 -0.04 1.67 1.79 2oofA1 ARG 156 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.11 2oofA1 ARG 156 HD3 -0.01 0.00 -0.04 -0.04 3.22 3.13 2oofA1 VAL 157 H 0.04 0.58 0.29 -0.55 8.24 8.61 2oofA1 VAL 157 HA 0.08 0.01 0.42 -0.75 4.13 3.88 2oofA1 VAL 157 HB 0.08 0.02 -0.05 -0.04 2.12 2.12 2oofA1 VAL 157 HG13 0.17 -0.02 -0.25 -0.04 0.97 0.83 2oofA1 VAL 157 HG23 0.07 0.09 0.07 -0.04 0.95 1.14 2oofA1 ALA 158 H 0.05 0.16 -0.36 -0.55 8.40 7.69 2oofA1 ALA 158 HA 0.05 -0.00 0.25 -0.75 4.34 3.89 2oofA1 ALA 158 HB3 0.02 0.07 -0.02 -0.04 1.41 1.44 2oofA1 ARG 159 H 0.02 0.47 -0.19 -0.55 8.46 8.21 2oofA1 ARG 159 HA 0.01 0.05 0.42 -0.75 4.34 4.07 2oofA1 ARG 159 HB2 -0.00 0.06 0.20 -0.04 1.90 2.12 2oofA1 ARG 159 HB3 -0.00 -0.05 0.02 -0.04 1.80 1.73 2oofA1 ARG 159 HG2 0.00 0.18 0.09 -0.04 1.67 1.91 2oofA1 ARG 159 HG3 -0.00 -0.01 0.03 -0.04 1.67 1.64 2oofA1 ARG 159 HD2 -0.00 -0.03 0.06 -0.04 3.22 3.20 2oofA1 ARG 159 HD3 0.00 -0.04 0.00 -0.04 3.22 3.14 2oofA1 ARG 160 H 0.02 0.59 -0.14 -0.55 8.46 8.38 2oofA1 ARG 160 HA -0.03 -0.00 0.42 -0.75 4.34 3.97 2oofA1 ARG 160 HB2 0.01 0.13 0.24 -0.04 1.90 2.24 2oofA1 ARG 160 HB3 -0.30 -0.07 -0.02 -0.04 1.80 1.36 2oofA1 ARG 160 HG2 -0.28 -0.06 0.02 -0.04 1.67 1.30 2oofA1 ARG 160 HG3 -0.10 0.02 0.03 -0.04 1.67 1.58 2oofA1 ARG 160 HD2 -0.09 -0.03 -0.10 -0.04 3.22 2.95 2oofA1 ARG 160 HD3 -0.09 0.01 -0.09 -0.04 3.22 3.01 2oofA1 LEU 161 H 0.17 0.62 -0.13 -0.55 8.37 8.47 2oofA1 LEU 161 HA 0.28 -0.05 0.34 -0.75 4.35 4.17 2oofA1 LEU 161 HB2 0.07 0.19 0.07 -0.04 1.64 1.92 2oofA1 LEU 161 HB3 0.03 -0.03 -0.09 -0.04 1.64 1.51 2oofA1 LEU 161 HG 0.22 0.16 -0.03 -0.04 1.64 1.95 2oofA1 LEU 161 HD13 0.01 -0.03 -0.18 -0.04 0.93 0.69 2oofA1 LEU 161 HD23 -0.18 -0.01 -0.10 -0.04 0.89 0.56 2oofA1 GLY 162 H 0.05 0.38 -0.28 -0.55 8.43 8.03 2oofA1 GLY 162 HA2 0.02 0.14 0.39 -0.51 4.01 4.05 2oofA1 GLY 162 HA3 0.02 -0.02 0.33 -0.51 4.01 3.83 2oofA1 GLU 163 H 0.04 0.29 -0.24 -0.55 8.60 8.14 2oofA1 GLU 163 HA 0.01 0.07 0.60 -0.75 4.29 4.22 2oofA1 GLU 163 HB2 0.00 0.06 0.19 -0.04 2.09 2.30 2oofA1 GLU 163 HB3 -0.00 -0.10 0.03 -0.04 1.99 1.87 2oofA1 GLU 163 HG2 0.00 0.12 0.04 -0.04 2.34 2.46 2oofA1 GLU 163 HG3 -0.01 -0.09 0.01 -0.04 2.34 2.20 2oofA1 ALA 164 H 0.09 0.54 0.01 -0.55 8.40 8.50 2oofA1 ALA 164 HA 0.06 0.01 0.49 -0.75 4.34 4.15 2oofA1 ALA 164 HB3 0.24 -0.05 0.05 -0.04 1.41 1.61 2oofA1 LEU 165 H 0.05 0.50 -0.17 -0.55 8.37 8.20 2oofA1 LEU 165 HA 0.01 0.15 0.90 -0.75 4.35 4.66 2oofA1 LEU 165 HB2 0.00 0.10 -0.05 -0.04 1.64 1.65 2oofA1 LEU 165 HB3 -0.01 -0.01 -0.07 -0.04 1.64 1.50 2oofA1 LEU 165 HG 0.02 -0.09 -0.30 -0.04 1.64 1.23 2oofA1 LEU 165 HD13 -0.06 -0.03 -0.10 -0.04 0.93 0.70 2oofA1 LEU 165 HD23 -0.02 0.01 -0.05 -0.04 0.89 0.79 2oofA1 PRO 166 HA -0.02 0.13 0.48 -0.51 4.44 4.52 2oofA1 PRO 166 HB2 -0.04 -0.01 0.17 -0.04 2.28 2.35 2oofA1 PRO 166 HB3 -0.02 0.01 0.10 -0.04 2.02 2.07 2oofA1 PRO 166 HG2 -0.04 0.01 0.07 -0.04 2.03 2.03 2oofA1 PRO 166 HG3 -0.03 0.07 0.09 -0.04 2.03 2.11 2oofA1 PRO 166 HD2 -0.02 0.04 0.12 -0.04 3.68 3.78 2oofA1 PRO 166 HD3 -0.01 0.13 0.15 -0.04 3.65 3.88 2oofA1 ILE 167 H -0.01 0.76 0.12 -0.55 8.25 8.57 2oofA1 ILE 167 HA -0.03 0.14 0.64 -0.75 4.18 4.17 2oofA1 ILE 167 HB -0.03 -0.01 -0.49 -0.04 1.89 1.33 2oofA1 ILE 167 HG12 -0.03 0.05 -0.19 -0.04 1.49 1.28 2oofA1 ILE 167 HG13 -0.02 -0.06 -0.26 -0.04 1.21 0.83 2oofA1 ILE 167 HG23 -0.01 -0.01 -0.36 -0.04 0.93 0.51 2oofA1 ILE 167 HD13 -0.01 -0.02 -0.34 -0.04 0.88 0.47 2oofA1 ARG 168 H -0.02 0.74 0.32 -0.55 8.46 8.95 2oofA1 ARG 168 HA -0.01 0.13 0.77 -0.75 4.34 4.48 2oofA1 ARG 168 HB2 -0.01 -0.04 0.21 -0.04 1.90 2.01 2oofA1 ARG 168 HB3 -0.01 -0.01 0.00 -0.04 1.80 1.75 2oofA1 ARG 168 HG2 -0.02 0.01 0.00 -0.04 1.67 1.63 2oofA1 ARG 168 HG3 -0.03 0.02 0.02 -0.04 1.67 1.65 2oofA1 ARG 168 HD2 -0.02 -0.02 -0.05 -0.04 3.22 3.09 2oofA1 ARG 168 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.14 2oofA1 VAL 169 H -0.00 0.23 0.19 -0.55 8.24 8.10 2oofA1 VAL 169 HA -0.00 0.37 1.14 -0.75 4.13 4.89 2oofA1 VAL 169 HB 0.01 -0.01 0.06 -0.04 2.12 2.14 2oofA1 VAL 169 HG13 0.00 -0.01 -0.28 -0.04 0.97 0.63 2oofA1 VAL 169 HG23 0.01 0.02 -0.30 -0.04 0.95 0.64 2oofA1 LYS 170 H -0.01 0.54 0.32 -0.55 8.42 8.72 2oofA1 LYS 170 HA -0.01 0.16 0.86 -0.75 4.32 4.57 2oofA1 LYS 170 HB2 -0.02 -0.11 0.04 -0.04 1.87 1.74 2oofA1 LYS 170 HB3 -0.02 0.07 -0.01 -0.04 1.79 1.79 2oofA1 LYS 170 HG2 -0.01 -0.05 -0.26 -0.04 1.46 1.10 2oofA1 LYS 170 HG3 -0.01 0.04 -0.13 -0.04 1.46 1.33 2oofA1 LYS 170 HD2 -0.01 0.08 -0.18 -0.04 1.69 1.54 2oofA1 LYS 170 HD3 -0.01 -0.02 -0.16 -0.04 1.68 1.45 2oofA1 LYS 170 HE2 -0.01 0.13 -0.02 -0.04 2.99 3.06 2oofA1 LYS 170 HE3 -0.01 -0.04 0.03 -0.04 2.99 2.92 2oofA1 THR 171 H -0.02 0.18 0.18 -0.55 8.28 8.07 2oofA1 THR 171 HA -0.03 0.31 1.00 -0.75 4.39 4.91 2oofA1 THR 171 HB -0.02 -0.01 0.12 -0.04 4.32 4.37 2oofA1 THR 171 HG23 -0.00 0.03 -0.09 -0.04 1.22 1.12 2oofA1 THR 172 H -0.05 0.55 0.35 -0.55 8.28 8.58 2oofA1 THR 172 HA -0.05 0.22 0.94 -0.75 4.39 4.75 2oofA1 THR 172 HB -0.11 -0.05 -0.13 -0.04 4.32 3.98 2oofA1 THR 172 HG23 -0.07 -0.03 -0.53 -0.04 1.22 0.55 2oofA1 LEU 173 H -0.05 0.81 0.34 -0.55 8.37 8.92 2oofA1 LEU 173 HA -0.05 0.03 0.68 -0.75 4.35 4.26 2oofA1 LEU 173 HB2 -0.05 0.10 0.08 -0.04 1.64 1.72 2oofA1 LEU 173 HB3 -0.06 0.10 0.25 -0.04 1.64 1.89 2oofA1 LEU 173 HG -0.08 -0.26 -0.18 -0.04 1.64 1.08 2oofA1 LEU 173 HD13 -0.04 -0.01 -0.03 -0.04 0.93 0.81 2oofA1 LEU 173 HD23 -0.11 0.02 -0.08 -0.04 0.89 0.69 2oofA1 LEU 174 H -0.05 0.09 0.02 -0.55 8.37 7.88 2oofA1 LEU 174 HA -0.07 0.39 0.82 -0.75 4.35 4.74 2oofA1 LEU 174 HB2 -0.15 0.08 -0.27 -0.04 1.64 1.26 2oofA1 LEU 174 HB3 -0.14 0.11 -0.23 -0.04 1.64 1.33 2oofA1 LEU 174 HG -0.14 -0.14 -0.12 -0.04 1.64 1.20 2oofA1 LEU 174 HD13 -0.11 0.09 -0.46 -0.04 0.93 0.40 2oofA1 LEU 174 HD23 -0.61 0.05 -0.11 -0.04 0.89 0.18 2oofA1 ALA 175 H -0.06 0.24 -0.14 -0.55 8.40 7.89 2oofA1 ALA 175 HA 0.15 -0.04 0.52 -0.75 4.34 4.22 2oofA1 ALA 175 HB3 -0.10 0.02 0.05 -0.04 1.41 1.34 2oofA1 ALA 176 H -0.13 0.19 -0.21 -0.55 8.40 7.70 2oofA1 ALA 176 HA -0.14 0.23 0.68 -0.75 4.34 4.36 2oofA1 ALA 176 HB3 -0.91 0.01 0.09 -0.04 1.41 0.57 2oofA1 HIS 177 H 0.31 0.33 -0.48 -0.55 8.41 8.02 2oofA1 HIS 177 HA 0.18 0.01 0.61 -0.75 4.63 4.67 2oofA1 HIS 177 HB2 -0.03 0.13 0.10 -0.04 3.26 3.43 2oofA1 HIS 177 HB3 0.05 0.08 0.10 -0.04 3.20 3.38 2oofA1 HIS 177 HD2 -0.36 -0.05 0.13 -0.04 6.97 6.64 2oofA1 HIS 177 HE1 -0.29 -0.02 -0.06 -0.04 7.75 7.33 2oofA1 ALA 178 H 0.49 0.29 0.10 -0.55 8.40 8.73 2oofA1 ALA 178 HA 0.18 0.14 0.44 -0.75 4.34 4.35 2oofA1 ALA 178 HB3 0.00 0.03 -0.11 -0.04 1.41 1.29 2oofA1 VAL 179 H -0.11 0.21 0.07 -0.55 8.24 7.86 2oofA1 VAL 179 HA -0.15 0.13 0.72 -0.75 4.13 4.07 2oofA1 VAL 179 HB -0.12 0.01 0.10 -0.04 2.12 2.07 2oofA1 VAL 179 HG13 -0.01 0.03 -0.24 -0.04 0.97 0.71 2oofA1 VAL 179 HG23 -0.22 -0.00 -0.03 -0.04 0.95 0.67 2oofA1 PRO 180 HA -0.19 0.14 0.38 -0.51 4.44 4.26 2oofA1 PRO 180 HB2 -0.24 -0.08 0.07 -0.04 2.28 1.99 2oofA1 PRO 180 HB3 -0.46 0.14 0.17 -0.04 2.02 1.83 2oofA1 PRO 180 HG2 -0.35 -0.14 0.02 -0.04 2.03 1.52 2oofA1 PRO 180 HG3 -1.85 0.11 0.09 -0.04 2.03 0.34 2oofA1 PRO 180 HD2 -1.67 0.02 0.24 -0.04 3.68 2.22 2oofA1 PRO 180 HD3 -1.46 0.25 0.22 -0.04 3.65 2.63 2oofA1 PRO 181 HA -0.05 0.10 0.43 -0.51 4.44 4.41 2oofA1 PRO 181 HB2 -0.05 0.01 0.07 -0.04 2.28 2.26 2oofA1 PRO 181 HB3 -0.04 0.06 0.09 -0.04 2.02 2.09 2oofA1 PRO 181 HG2 -0.04 0.09 0.07 -0.04 2.03 2.11 2oofA1 PRO 181 HG3 -0.05 0.06 0.09 -0.04 2.03 2.10 2oofA1 PRO 181 HD2 -0.09 0.12 0.18 -0.04 3.68 3.86 2oofA1 PRO 181 HD3 -0.09 0.15 0.19 -0.04 3.65 3.86 2oofA1 GLU 182 H -0.07 0.16 -0.19 -0.55 8.60 7.95 2oofA1 GLU 182 HA -0.11 0.10 0.39 -0.75 4.29 3.91 2oofA1 GLU 182 HB2 -0.16 0.02 -0.02 -0.04 2.09 1.89 2oofA1 GLU 182 HB3 -0.25 0.01 0.08 -0.04 1.99 1.80 2oofA1 GLU 182 HG2 -0.07 0.02 0.03 -0.04 2.34 2.28 2oofA1 GLU 182 HG3 -0.07 0.02 0.02 -0.04 2.34 2.26 2oofA1 TYR 183 H 0.04 0.48 -0.59 -0.55 8.29 7.66 2oofA1 TYR 183 HA 0.01 0.16 0.81 -0.75 4.56 4.79 2oofA1 TYR 183 HB2 -0.15 0.12 -0.05 -0.04 3.06 2.93 2oofA1 TYR 183 HB3 0.09 -0.01 0.03 -0.04 2.98 3.04 2oofA1 TYR 183 HD2 -0.06 -0.00 -0.07 -0.04 7.15 6.98 2oofA1 TYR 183 HE2 0.16 0.01 -0.12 -0.04 6.85 6.86 2oofA1 ARG 184 H -0.01 0.47 -0.22 -0.55 8.46 8.15 2oofA1 ARG 184 HA -0.01 0.08 0.28 -0.75 4.34 3.94 2oofA1 ARG 184 HB2 -0.03 0.12 0.19 -0.04 1.90 2.14 2oofA1 ARG 184 HB3 -0.02 -0.05 0.09 -0.04 1.80 1.77 2oofA1 ARG 184 HG2 -0.02 -0.02 -0.16 -0.04 1.67 1.43 2oofA1 ARG 184 HG3 -0.03 0.01 0.04 -0.04 1.67 1.65 2oofA1 ARG 184 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.13 2oofA1 ARG 184 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.12 2oofA1 ASP 185 H 0.01 0.12 -0.23 -0.55 8.40 7.75 2oofA1 ASP 185 HA 0.01 0.19 0.72 -0.75 4.63 4.80 2oofA1 ASP 185 HB2 0.01 0.00 0.00 -0.04 2.71 2.68 2oofA1 ASP 185 HB3 0.01 -0.00 0.16 -0.04 2.70 2.82 2oofA1 ASP 186 H 0.09 0.49 -0.60 -0.55 8.40 7.83 2oofA1 ASP 186 HA 0.08 0.16 0.78 -0.75 4.63 4.90 2oofA1 ASP 186 HB2 0.08 0.08 -0.14 -0.04 2.71 2.69 2oofA1 ASP 186 HB3 0.18 0.02 0.13 -0.04 2.70 2.99 2oofA1 PRO 187 HA 0.17 0.11 0.42 -0.51 4.44 4.63 2oofA1 PRO 187 HB2 0.05 -0.03 0.02 -0.04 2.28 2.28 2oofA1 PRO 187 HB3 0.01 0.14 0.12 -0.04 2.02 2.24 2oofA1 PRO 187 HG2 0.06 -0.09 0.05 -0.04 2.03 2.01 2oofA1 PRO 187 HG3 0.02 0.10 0.05 -0.04 2.03 2.15 2oofA1 PRO 187 HD2 0.06 0.15 -0.04 -0.04 3.68 3.81 2oofA1 PRO 187 HD3 0.04 0.30 -0.06 -0.04 3.65 3.89 2oofA1 ASP 188 H 0.11 0.15 -0.32 -0.55 8.40 7.79 2oofA1 ASP 188 HA 0.10 0.09 0.54 -0.75 4.63 4.61 2oofA1 ASP 188 HB2 0.07 0.04 0.03 -0.04 2.71 2.81 2oofA1 ASP 188 HB3 0.06 0.04 0.01 -0.04 2.70 2.77 2oofA1 SER 189 H 0.19 0.41 -0.11 -0.55 8.46 8.41 2oofA1 SER 189 HA 0.11 0.13 0.66 -0.75 4.49 4.64 2oofA1 SER 189 HB2 0.26 0.00 0.09 -0.04 3.95 4.26 2oofA1 SER 189 HB3 0.18 0.01 0.09 -0.04 3.93 4.16 2oofA1 TRP 190 H 0.23 0.34 -0.19 -0.55 7.97 7.80 2oofA1 TRP 190 HA -0.88 0.04 0.44 -0.75 4.62 3.47 2oofA1 TRP 190 HB2 -0.57 0.02 0.09 -0.04 3.23 2.73 2oofA1 TRP 190 HB3 -0.07 0.21 0.13 -0.04 3.23 3.46 2oofA1 TRP 190 HD1 0.37 0.02 -0.07 -0.04 7.22 7.49 2oofA1 TRP 190 HE1 0.08 0.21 0.09 -0.04 10.20 10.54 2oofA1 TRP 190 HE3 -1.13 -0.01 0.04 -0.04 7.59 6.45 2oofA1 TRP 190 HZ2 -0.01 0.07 0.06 -0.04 7.44 7.52 2oofA1 TRP 190 HZ3 -0.02 -0.06 -0.09 -0.04 7.13 6.92 2oofA1 TRP 190 HH2 -0.00 -0.18 -0.42 -0.04 7.19 6.55 2oofA1 VAL 191 H 0.05 0.24 -0.31 -0.55 8.24 7.67 2oofA1 VAL 191 HA -0.38 0.05 0.37 -0.75 4.13 3.41 2oofA1 VAL 191 HB -0.02 0.17 0.11 -0.04 2.12 2.34 2oofA1 VAL 191 HG13 -0.11 -0.01 -0.04 -0.04 0.97 0.77 2oofA1 VAL 191 HG23 0.10 0.05 0.08 -0.04 0.95 1.13 2oofA1 GLU 192 H -0.06 0.28 -0.35 -0.55 8.60 7.93 2oofA1 GLU 192 HA -0.08 0.08 0.46 -0.75 4.29 3.99 2oofA1 GLU 192 HB2 0.01 0.11 0.11 -0.04 2.09 2.28 2oofA1 GLU 192 HB3 -0.01 -0.00 0.03 -0.04 1.99 1.96 2oofA1 GLU 192 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.28 2oofA1 GLU 192 HG3 0.01 0.24 0.16 -0.04 2.34 2.72 2oofA1 THR 193 H -0.16 0.45 -0.18 -0.55 8.28 7.84 2oofA1 THR 193 HA -0.07 0.05 0.38 -0.75 4.39 4.00 2oofA1 THR 193 HB -0.47 0.15 0.12 -0.04 4.32 4.07 2oofA1 THR 193 HG23 0.02 -0.03 -0.04 -0.04 1.22 1.12 2oofA1 ILE 194 H -0.58 0.46 -0.35 -0.55 8.25 7.23 2oofA1 ILE 194 HA -0.46 -0.09 0.42 -0.75 4.18 3.29 2oofA1 ILE 194 HB -0.45 0.22 0.16 -0.04 1.89 1.78 2oofA1 ILE 194 HG12 -1.40 0.51 0.11 -0.04 1.49 0.66 2oofA1 ILE 194 HG13 -0.94 -0.05 -0.09 -0.04 1.21 0.09 2oofA1 ILE 194 HG23 -0.32 -0.02 -0.10 -0.04 0.93 0.44 2oofA1 ILE 194 HD13 -1.27 -0.05 -0.08 -0.04 0.88 -0.56 2oofA1 CYS 195 H -0.22 0.50 -0.06 -0.55 8.50 8.17 2oofA1 CYS 195 HA -0.11 0.04 0.41 -0.75 4.58 4.17 2oofA1 CYS 195 HB2 -0.08 0.00 0.13 -0.04 2.97 2.98 2oofA1 CYS 195 HB3 -0.04 0.02 0.04 -0.04 2.97 2.95 2oofA1 GLN 196 H -0.10 0.68 -0.07 -0.55 8.47 8.43 2oofA1 GLN 196 HA -0.01 0.24 0.87 -0.75 4.36 4.70 2oofA1 GLN 196 HB2 -0.02 -0.02 0.01 -0.04 2.15 2.07 2oofA1 GLN 196 HB3 0.00 -0.02 0.10 -0.04 2.02 2.06 2oofA1 GLN 196 HG2 0.00 0.03 -0.10 -0.04 2.40 2.29 2oofA1 GLN 196 HG3 -0.03 0.07 0.06 -0.04 2.39 2.44 2oofA1 GLN 196 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 2oofA1 GLN 196 HE22 0.01 0.03 -0.03 -0.04 7.69 7.65 2oofA1 GLU 197 H -0.12 0.34 -0.10 -0.55 8.60 8.18 2oofA1 GLU 197 HA -0.06 0.25 1.11 -0.75 4.29 4.84 2oofA1 GLU 197 HB2 -0.05 -0.05 0.14 -0.04 2.09 2.08 2oofA1 GLU 197 HB3 -0.02 -0.03 0.06 -0.04 1.99 1.95 2oofA1 GLU 197 HG2 -0.01 0.12 -0.38 -0.04 2.34 2.02 2oofA1 GLU 197 HG3 -0.04 0.00 0.00 -0.04 2.34 2.26 2oofA1 ILE 198 H -0.16 0.48 0.28 -0.55 8.25 8.29 2oofA1 ILE 198 HA -0.09 0.03 0.47 -0.75 4.18 3.83 2oofA1 ILE 198 HB -0.24 0.04 0.20 -0.04 1.89 1.84 2oofA1 ILE 198 HG12 -0.05 -0.08 -0.00 -0.04 1.49 1.32 2oofA1 ILE 198 HG13 -0.19 0.14 -0.06 -0.04 1.21 1.06 2oofA1 ILE 198 HG23 -0.09 -0.01 -0.07 -0.04 0.93 0.72 2oofA1 ILE 198 HD13 -0.19 -0.02 -0.17 -0.04 0.88 0.46 2oofA1 ILE 199 H -0.20 0.68 0.12 -0.55 8.25 8.30 2oofA1 ILE 199 HA -0.17 -0.01 0.41 -0.75 4.18 3.66 2oofA1 ILE 199 HB -0.19 0.18 0.09 -0.04 1.89 1.93 2oofA1 ILE 199 HG12 -0.12 -0.02 -0.02 -0.04 1.49 1.28 2oofA1 ILE 199 HG13 -0.17 -0.10 -0.02 -0.04 1.21 0.87 2oofA1 ILE 199 HG23 -0.22 0.01 -0.28 -0.04 0.93 0.40 2oofA1 ILE 199 HD13 -0.09 -0.01 -0.11 -0.04 0.88 0.63 2oofA1 PRO 200 HA -1.16 0.09 0.36 -0.51 4.44 3.23 2oofA1 PRO 200 HB2 -0.16 0.06 -0.05 -0.04 2.28 2.09 2oofA1 PRO 200 HB3 -0.17 0.02 0.00 -0.04 2.02 1.83 2oofA1 PRO 200 HG2 -0.08 0.12 -0.28 -0.04 2.03 1.75 2oofA1 PRO 200 HG3 -0.35 0.08 -0.04 -0.04 2.03 1.67 2oofA1 PRO 200 HD2 -0.19 -0.17 -0.79 -0.04 3.68 2.49 2oofA1 PRO 200 HD3 -0.24 0.20 -0.11 -0.04 3.65 3.46 2oofA1 ALA 201 H -0.15 0.65 -0.15 -0.55 8.40 8.20 2oofA1 ALA 201 HA -0.07 0.02 0.41 -0.75 4.34 3.95 2oofA1 ALA 201 HB3 -0.05 -0.02 0.09 -0.04 1.41 1.39 2oofA1 ALA 202 H -0.13 0.57 -0.22 -0.55 8.40 8.07 2oofA1 ALA 202 HA -0.05 0.00 0.41 -0.75 4.34 3.95 2oofA1 ALA 202 HB3 -0.08 0.01 0.07 -0.04 1.41 1.37 2oofA1 ALA 203 H -0.18 0.66 -0.04 -0.55 8.40 8.29 2oofA1 ALA 203 HA -0.03 0.03 0.46 -0.75 4.34 4.05 2oofA1 ALA 203 HB3 -0.08 0.03 0.11 -0.04 1.41 1.42 2oofA1 GLU 204 H -0.07 0.66 -0.04 -0.55 8.60 8.60 2oofA1 GLU 204 HA 0.03 0.02 0.39 -0.75 4.29 3.98 2oofA1 GLU 204 HB2 0.01 -0.00 0.12 -0.04 2.09 2.18 2oofA1 GLU 204 HB3 -0.02 0.05 0.14 -0.04 1.99 2.13 2oofA1 GLU 204 HG2 0.01 -0.09 -0.01 -0.04 2.34 2.21 2oofA1 GLU 204 HG3 0.00 0.02 -0.20 -0.04 2.34 2.12 2oofA1 ALA 205 H -0.03 0.34 -0.44 -0.55 8.40 7.72 2oofA1 ALA 205 HA -0.01 0.08 0.62 -0.75 4.34 4.28 2oofA1 ALA 205 HB3 -0.02 -0.03 0.09 -0.04 1.41 1.41 2oofA1 GLY 206 H -0.01 0.50 -0.40 -0.55 8.43 7.98 2oofA1 GLY 206 HA2 -0.00 0.06 0.35 -0.51 4.01 3.90 2oofA1 GLY 206 HA3 -0.00 0.00 0.41 -0.51 4.01 3.91 2oofA1 LEU 207 H -0.02 0.48 -0.06 -0.55 8.37 8.22 2oofA1 LEU 207 HA -0.01 0.24 0.76 -0.75 4.35 4.59 2oofA1 LEU 207 HB2 -0.02 -0.04 0.02 -0.04 1.64 1.55 2oofA1 LEU 207 HB3 -0.01 -0.07 -0.03 -0.04 1.64 1.49 2oofA1 LEU 207 HG -0.01 0.11 -0.26 -0.04 1.64 1.44 2oofA1 LEU 207 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 2oofA1 LEU 207 HD23 -0.01 0.01 -0.14 -0.04 0.89 0.71 2oofA1 ALA 208 H -0.02 0.19 -0.13 -0.55 8.40 7.89 2oofA1 ALA 208 HA -0.03 0.13 0.91 -0.75 4.34 4.60 2oofA1 ALA 208 HB3 -0.04 0.00 -0.07 -0.04 1.41 1.26 2oofA1 ASP 209 H -0.03 0.33 0.19 -0.55 8.40 8.35 2oofA1 ASP 209 HA -0.01 0.15 0.67 -0.75 4.63 4.68 2oofA1 ASP 209 HB2 -0.02 0.16 0.20 -0.04 2.71 3.01 2oofA1 ASP 209 HB3 -0.02 0.04 0.13 -0.04 2.70 2.82 2oofA1 ALA 210 H -0.03 0.15 0.19 -0.55 8.40 8.16 2oofA1 ALA 210 HA -0.04 0.23 0.53 -0.75 4.34 4.31 2oofA1 ALA 210 HB3 -0.04 0.02 -0.18 -0.04 1.41 1.17 2oofA1 VAL 211 H -0.06 0.72 0.32 -0.55 8.24 8.67 2oofA1 VAL 211 HA -0.05 0.11 1.03 -0.75 4.13 4.47 2oofA1 VAL 211 HB -0.04 0.08 0.07 -0.04 2.12 2.19 2oofA1 VAL 211 HG13 -0.02 -0.04 -0.10 -0.04 0.97 0.77 2oofA1 VAL 211 HG23 -0.05 -0.01 -0.16 -0.04 0.95 0.70 2oofA1 ASP 212 H -0.03 0.67 0.34 -0.55 8.40 8.83 2oofA1 ASP 212 HA 0.09 0.40 0.86 -0.75 4.63 5.22 2oofA1 ASP 212 HB2 -0.01 0.08 -0.37 -0.04 2.71 2.37 2oofA1 ASP 212 HB3 -0.03 -0.04 -0.21 -0.04 2.70 2.38 2oofA1 VAL 213 H 0.17 0.26 0.29 -0.55 8.24 8.41 2oofA1 VAL 213 HA -0.02 0.15 0.86 -0.75 4.13 4.36 2oofA1 VAL 213 HB -0.00 -0.02 0.06 -0.04 2.12 2.12 2oofA1 VAL 213 HG13 -0.13 -0.02 -0.22 -0.04 0.97 0.56 2oofA1 VAL 213 HG23 -0.14 0.02 -0.18 -0.04 0.95 0.60 2oofA1 PHE 214 H 0.21 0.63 0.15 -0.55 8.34 8.77 2oofA1 PHE 214 HA 0.17 0.13 0.91 -0.75 4.62 5.07 2oofA1 PHE 214 HB2 0.06 -0.02 0.13 -0.04 3.15 3.27 2oofA1 PHE 214 HB3 0.31 0.13 0.34 -0.04 3.06 3.80 2oofA1 PHE 214 HD2 0.20 0.19 0.08 -0.04 7.28 7.72 2oofA1 PHE 214 HE2 0.03 0.01 -0.13 -0.04 7.38 7.25 2oofA1 PHE 214 HZ -0.02 -0.04 -0.11 -0.04 7.32 7.11 2oofA1 CYS 215 H 0.16 0.48 0.05 -0.55 8.50 8.64 2oofA1 CYS 215 HA -0.02 0.20 0.72 -0.75 4.58 4.73 2oofA1 CYS 215 HB2 0.01 -0.02 0.00 -0.04 2.97 2.93 2oofA1 CYS 215 HB3 0.06 0.09 0.20 -0.04 2.97 3.27 2oofA1 GLU 216 H -0.27 0.33 0.29 -0.55 8.60 8.40 2oofA1 GLU 216 HA -0.16 0.07 0.50 -0.75 4.29 3.95 2oofA1 GLU 216 HB2 -0.77 0.20 -0.37 -0.04 2.09 1.11 2oofA1 GLU 216 HB3 -1.14 0.03 -0.22 -0.04 1.99 0.63 2oofA1 GLU 216 HG2 -0.20 0.11 -0.05 -0.04 2.34 2.16 2oofA1 GLU 216 HG3 -0.57 -0.24 0.03 -0.04 2.34 1.52 2oofA1 HIS 217 H 0.07 0.17 0.05 -0.55 8.41 8.16 2oofA1 HIS 217 HA -0.09 0.08 0.33 -0.75 4.63 4.19 2oofA1 HIS 217 HB2 -0.06 0.07 0.01 -0.04 3.26 3.24 2oofA1 HIS 217 HB3 -0.08 -0.00 0.05 -0.04 3.20 3.13 2oofA1 HIS 217 HD2 -0.03 0.04 -0.13 -0.04 6.97 6.80 2oofA1 HIS 217 HE1 -0.04 0.04 -0.10 -0.04 7.75 7.61 2oofA1 ILE 218 H -0.85 0.03 -0.26 -0.55 8.25 6.62 2oofA1 ILE 218 HA -0.15 0.19 0.65 -0.75 4.18 4.11 2oofA1 ILE 218 HB -0.06 0.03 0.15 -0.04 1.89 1.98 2oofA1 ILE 218 HG12 -0.55 -0.13 -0.05 -0.04 1.49 0.72 2oofA1 ILE 218 HG13 -0.00 0.07 -0.31 -0.04 1.21 0.93 2oofA1 ILE 218 HG23 -0.20 -0.00 -0.04 -0.04 0.93 0.65 2oofA1 ILE 218 HD13 0.09 0.01 -0.04 -0.04 0.88 0.90 2oofA1 GLY 219 H -0.32 0.36 -0.97 -0.55 8.43 6.94 2oofA1 GLY 219 HA2 -0.16 0.18 0.82 -0.51 4.01 4.33 2oofA1 GLY 219 HA3 -0.42 0.03 0.34 -0.51 4.01 3.45 2oofA1 PHE 220 H 0.04 0.46 0.42 -0.55 8.34 8.70 2oofA1 PHE 220 HA -0.03 0.15 0.97 -0.75 4.62 4.96 2oofA1 PHE 220 HB2 -0.04 0.05 -0.00 -0.04 3.15 3.11 2oofA1 PHE 220 HB3 -0.04 -0.11 -0.04 -0.04 3.06 2.84 2oofA1 PHE 220 HD2 0.07 0.09 -0.06 -0.04 7.28 7.34 2oofA1 PHE 220 HE2 0.30 -0.02 -0.57 -0.04 7.38 7.04 2oofA1 PHE 220 HZ 0.39 0.25 -0.54 -0.04 7.32 7.38 2oofA1 SER 221 H 0.07 0.10 0.14 -0.55 8.46 8.22 2oofA1 SER 221 HA -0.00 0.17 0.40 -0.75 4.49 4.30 2oofA1 SER 221 HB2 0.01 -0.01 0.17 -0.04 3.95 4.07 2oofA1 SER 221 HB3 0.00 0.17 0.13 -0.04 3.93 4.19 2oofA1 LEU 222 H 0.00 0.21 0.14 -0.55 8.37 8.18 2oofA1 LEU 222 HA -0.02 0.12 0.37 -0.75 4.35 4.06 2oofA1 LEU 222 HB2 0.01 0.08 0.08 -0.04 1.64 1.77 2oofA1 LEU 222 HB3 0.01 -0.02 0.09 -0.04 1.64 1.67 2oofA1 LEU 222 HG 0.02 -0.00 -0.14 -0.04 1.64 1.48 2oofA1 LEU 222 HD13 0.03 -0.00 -0.29 -0.04 0.93 0.62 2oofA1 LEU 222 HD23 0.03 0.07 -0.01 -0.04 0.89 0.94 2oofA1 ALA 223 H 0.00 0.06 -0.11 -0.55 8.40 7.81 2oofA1 ALA 223 HA 0.00 0.16 0.38 -0.75 4.34 4.13 2oofA1 ALA 223 HB3 0.01 0.02 0.03 -0.04 1.41 1.44 2oofA1 GLN 224 H 0.02 0.01 -0.24 -0.55 8.47 7.71 2oofA1 GLN 224 HA -0.01 0.08 0.38 -0.75 4.36 4.06 2oofA1 GLN 224 HB2 0.15 0.05 0.01 -0.04 2.15 2.32 2oofA1 GLN 224 HB3 0.14 0.06 0.02 -0.04 2.02 2.20 2oofA1 GLN 224 HG2 0.07 0.05 0.00 -0.04 2.40 2.49 2oofA1 GLN 224 HG3 0.06 -0.12 0.06 -0.04 2.39 2.35 2oofA1 GLN 224 HE21 0.08 0.06 -0.09 -0.04 6.97 6.98 2oofA1 GLN 224 HE22 0.10 -0.03 -0.13 -0.04 7.69 7.58 2oofA1 THR 225 H -0.07 0.40 -0.48 -0.55 8.28 7.58 2oofA1 THR 225 HA -0.32 0.01 0.35 -0.75 4.39 3.67 2oofA1 THR 225 HB -0.19 0.12 0.10 -0.04 4.32 4.31 2oofA1 THR 225 HG23 -0.60 -0.01 -0.13 -0.04 1.22 0.44 2oofA1 GLU 226 H -0.15 0.46 -0.18 -0.55 8.60 8.18 2oofA1 GLU 226 HA -0.28 0.05 0.31 -0.75 4.29 3.61 2oofA1 GLU 226 HB2 0.03 -0.01 0.08 -0.04 2.09 2.16 2oofA1 GLU 226 HB3 -0.01 0.09 0.14 -0.04 1.99 2.17 2oofA1 GLU 226 HG2 0.11 0.00 -0.26 -0.04 2.34 2.15 2oofA1 GLU 226 HG3 0.32 0.02 0.00 -0.04 2.34 2.65 2oofA1 GLN 227 H -0.11 0.32 -0.39 -0.55 8.47 7.75 2oofA1 GLN 227 HA -0.03 0.04 0.36 -0.75 4.36 3.98 2oofA1 GLN 227 HB2 -0.10 0.21 0.17 -0.04 2.15 2.39 2oofA1 GLN 227 HB3 -0.07 -0.03 -0.04 -0.04 2.02 1.84 2oofA1 GLN 227 HG2 -0.03 0.17 0.02 -0.04 2.40 2.52 2oofA1 GLN 227 HG3 -0.02 -0.08 -0.01 -0.04 2.39 2.23 2oofA1 GLN 227 HE21 0.00 0.02 -0.03 -0.04 6.97 6.92 2oofA1 GLN 227 HE22 -0.01 -0.03 -0.04 -0.04 7.69 7.57 2oofA1 VAL 228 H -0.20 0.36 -0.11 -0.55 8.24 7.74 2oofA1 VAL 228 HA -0.13 -0.01 0.37 -0.75 4.13 3.61 2oofA1 VAL 228 HB -0.26 0.13 0.12 -0.04 2.12 2.08 2oofA1 VAL 228 HG13 -0.09 -0.00 -0.14 -0.04 0.97 0.69 2oofA1 VAL 228 HG23 -0.28 0.03 0.07 -0.04 0.95 0.72 2oofA1 TYR 229 H -0.29 0.45 -0.12 -0.55 8.29 7.78 2oofA1 TYR 229 HA -0.28 0.02 0.28 -0.75 4.56 3.83 2oofA1 TYR 229 HB2 -1.01 0.08 0.06 -0.04 3.06 2.14 2oofA1 TYR 229 HB3 -1.64 0.06 -0.04 -0.04 2.98 1.31 2oofA1 TYR 229 HD2 -0.52 -0.04 -0.12 -0.04 7.15 6.42 2oofA1 TYR 229 HE2 -0.08 -0.04 -0.11 -0.04 6.85 6.57 2oofA1 LEU 230 H -0.04 0.40 -0.45 -0.55 8.37 7.73 2oofA1 LEU 230 HA 0.25 0.04 0.46 -0.75 4.35 4.35 2oofA1 LEU 230 HB2 0.05 0.18 0.18 -0.04 1.64 2.01 2oofA1 LEU 230 HB3 0.10 -0.08 0.03 -0.04 1.64 1.65 2oofA1 LEU 230 HG 0.21 0.24 0.09 -0.04 1.64 2.14 2oofA1 LEU 230 HD13 0.08 -0.08 -0.07 -0.04 0.93 0.82 2oofA1 LEU 230 HD23 0.27 -0.02 -0.01 -0.04 0.89 1.09 2oofA1 ALA 231 H 0.01 0.44 -0.00 -0.55 8.40 8.30 2oofA1 ALA 231 HA 0.08 0.02 0.48 -0.75 4.34 4.16 2oofA1 ALA 231 HB3 -0.00 0.01 0.16 -0.04 1.41 1.55 2oofA1 ALA 232 H 0.02 0.56 -0.06 -0.55 8.40 8.37 2oofA1 ALA 232 HA 0.05 -0.03 0.31 -0.75 4.34 3.91 2oofA1 ALA 232 HB3 -0.01 0.04 -0.02 -0.04 1.41 1.37 2oofA1 ASP 233 H 0.07 0.43 -0.31 -0.55 8.40 8.05 2oofA1 ASP 233 HA 0.06 0.09 0.42 -0.75 4.63 4.45 2oofA1 ASP 233 HB2 0.18 0.13 0.17 -0.04 2.71 3.16 2oofA1 ASP 233 HB3 0.12 0.10 0.14 -0.04 2.70 3.02 2oofA1 GLN 234 H 0.07 0.37 -0.20 -0.55 8.47 8.16 2oofA1 GLN 234 HA -0.05 -0.00 0.41 -0.75 4.36 3.96 2oofA1 GLN 234 HB2 0.01 0.13 0.12 -0.04 2.15 2.36 2oofA1 GLN 234 HB3 -0.17 -0.10 0.10 -0.04 2.02 1.81 2oofA1 GLN 234 HG2 0.05 0.43 0.23 -0.04 2.40 3.07 2oofA1 GLN 234 HG3 0.02 -0.12 0.05 -0.04 2.39 2.29 2oofA1 GLN 234 HE21 0.02 -0.07 -0.00 -0.04 6.97 6.88 2oofA1 GLN 234 HE22 0.06 0.12 0.04 -0.04 7.69 7.87 2oofA1 TYR 235 H 0.18 0.35 -0.38 -0.55 8.29 7.89 2oofA1 TYR 235 HA -0.01 0.13 0.81 -0.75 4.56 4.75 2oofA1 TYR 235 HB2 -0.02 0.04 0.03 -0.04 3.06 3.06 2oofA1 TYR 235 HB3 -0.02 -0.02 0.13 -0.04 2.98 3.03 2oofA1 TYR 235 HD2 -0.02 0.14 -0.02 -0.04 7.15 7.21 2oofA1 TYR 235 HE2 -0.02 -0.00 -0.01 -0.04 6.85 6.78 2oofA1 GLY 236 H 0.03 0.44 -0.44 -0.55 8.43 7.91 2oofA1 GLY 236 HA2 0.02 0.04 0.31 -0.51 4.01 3.87 2oofA1 GLY 236 HA3 0.02 -0.04 0.37 -0.51 4.01 3.85 2oofA1 LEU 237 H 0.05 0.52 -0.06 -0.55 8.37 8.34 2oofA1 LEU 237 HA 0.01 0.22 0.93 -0.75 4.35 4.75 2oofA1 LEU 237 HB2 0.01 -0.11 -0.01 -0.04 1.64 1.50 2oofA1 LEU 237 HB3 -0.01 -0.03 -0.14 -0.04 1.64 1.41 2oofA1 LEU 237 HG 0.07 0.07 -0.30 -0.04 1.64 1.45 2oofA1 LEU 237 HD13 -0.03 -0.07 -0.11 -0.04 0.93 0.68 2oofA1 LEU 237 HD23 0.01 0.06 -0.09 -0.04 0.89 0.83 2oofA1 ALA 238 H -0.02 0.29 0.21 -0.55 8.40 8.33 2oofA1 ALA 238 HA -0.03 0.11 0.48 -0.75 4.34 4.14 2oofA1 ALA 238 HB3 -0.03 0.04 0.18 -0.04 1.41 1.56 2oofA1 VAL 239 H -0.10 0.26 0.26 -0.55 8.24 8.10 2oofA1 VAL 239 HA -0.14 0.22 1.14 -0.75 4.13 4.60 2oofA1 VAL 239 HB -0.78 -0.09 0.15 -0.04 2.12 1.36 2oofA1 VAL 239 HG13 -0.24 0.01 -0.15 -0.04 0.97 0.56 2oofA1 VAL 239 HG23 -0.38 -0.00 -0.12 -0.04 0.95 0.40 2oofA1 LYS 240 H -0.14 0.49 0.46 -0.55 8.42 8.67 2oofA1 LYS 240 HA -0.05 0.14 0.64 -0.75 4.32 4.29 2oofA1 LYS 240 HB2 0.01 0.10 0.17 -0.04 1.87 2.10 2oofA1 LYS 240 HB3 -0.03 0.14 -0.13 -0.04 1.79 1.72 2oofA1 LYS 240 HG2 -0.02 0.06 -0.30 -0.04 1.46 1.15 2oofA1 LYS 240 HG3 0.04 -0.16 -0.38 -0.04 1.46 0.92 2oofA1 LYS 240 HD2 -0.06 -0.10 -0.27 -0.04 1.69 1.22 2oofA1 LYS 240 HD3 -0.02 0.04 -0.18 -0.04 1.68 1.49 2oofA1 LYS 240 HE2 -0.03 0.12 -0.16 -0.04 2.99 2.88 2oofA1 LYS 240 HE3 -0.05 -0.08 -0.29 -0.04 2.99 2.54 2oofA1 GLY 241 H 0.09 0.46 0.35 -0.55 8.43 8.78 2oofA1 GLY 241 HA2 0.23 -0.09 0.90 -0.51 4.01 4.54 2oofA1 GLY 241 HA3 0.23 0.00 0.38 -0.51 4.01 4.11 2oofA1 HIS 242 H 0.40 0.91 0.39 -0.55 8.41 9.57 2oofA1 HIS 242 HA 0.35 0.19 0.59 -0.75 4.63 5.00 2oofA1 HIS 242 HB2 0.44 0.09 0.29 -0.04 3.26 4.03 2oofA1 HIS 242 HB3 0.66 -0.04 0.13 -0.04 3.20 3.91 2oofA1 HIS 242 HD2 0.11 -0.07 -0.24 -0.04 6.97 6.73 2oofA1 HIS 242 HE1 0.55 0.04 -0.14 -0.04 7.75 8.15 2oofA1 ASP 244 HA 0.15 0.38 0.21 -0.75 4.63 4.62 2oofA1 ASP 244 HB2 0.14 0.01 -0.02 -0.04 2.71 2.80 2oofA1 ASP 244 HB3 0.20 -0.12 -0.25 -0.04 2.70 2.48 2oofA1 GLN 245 H 0.20 0.25 -0.00 -0.55 8.47 8.38 2oofA1 GLN 245 HA 0.21 0.01 0.49 -0.75 4.36 4.32 2oofA1 GLN 245 HB2 -0.00 0.03 0.08 -0.04 2.15 2.22 2oofA1 GLN 245 HB3 0.17 -0.07 0.07 -0.04 2.02 2.15 2oofA1 GLN 245 HG2 0.03 0.03 -0.22 -0.04 2.40 2.20 2oofA1 GLN 245 HG3 -0.19 0.03 0.02 -0.04 2.39 2.20 2oofA1 GLN 245 HE21 -0.14 -0.00 -0.07 -0.04 6.97 6.72 2oofA1 GLN 245 HE22 -0.11 0.06 -0.08 -0.04 7.69 7.51 2oofA1 LEU 246 H 0.16 -0.04 0.04 -0.55 8.37 7.99 2oofA1 LEU 246 HA 0.30 0.31 0.87 -0.75 4.35 5.08 2oofA1 LEU 246 HB2 0.25 -0.12 0.00 -0.04 1.64 1.73 2oofA1 LEU 246 HB3 0.23 0.04 0.07 -0.04 1.64 1.94 2oofA1 LEU 246 HG 0.17 -0.09 -0.21 -0.04 1.64 1.47 2oofA1 LEU 246 HD13 0.12 -0.01 -0.05 -0.04 0.93 0.94 2oofA1 LEU 246 HD23 0.13 0.08 -0.09 -0.04 0.89 0.96 2oofA1 SER 247 H 0.03 0.08 0.03 -0.55 8.46 8.05 2oofA1 SER 247 HA -0.67 0.20 0.45 -0.75 4.49 3.71 2oofA1 SER 247 HB2 -0.25 0.20 -0.21 -0.04 3.95 3.66 2oofA1 SER 247 HB3 0.05 -0.19 -0.10 -0.04 3.93 3.65 2oofA1 ASN 248 H -0.13 0.26 0.11 -0.55 8.53 8.22 2oofA1 ASN 248 HA 0.04 0.13 1.05 -0.75 4.76 5.23 2oofA1 ASN 248 HB2 0.09 0.25 0.04 -0.04 2.88 3.22 2oofA1 ASN 248 HB3 0.02 0.02 0.20 -0.04 2.79 2.99 2oofA1 ASN 248 HD21 0.06 -0.28 0.11 -0.04 7.03 6.88 2oofA1 ASN 248 HD22 0.10 0.87 0.14 -0.04 7.74 8.81 2oofA1 LEU 249 H 0.02 0.18 0.15 -0.55 8.37 8.19 2oofA1 LEU 249 HA 0.00 0.27 0.78 -0.75 4.35 4.65 2oofA1 LEU 249 HB2 0.01 -0.02 -0.04 -0.04 1.64 1.54 2oofA1 LEU 249 HB3 0.00 -0.03 0.10 -0.04 1.64 1.66 2oofA1 LEU 249 HG -0.00 0.02 -0.23 -0.04 1.64 1.39 2oofA1 LEU 249 HD13 -0.03 -0.05 -0.32 -0.04 0.93 0.49 2oofA1 LEU 249 HD23 -0.00 0.02 -0.18 -0.04 0.89 0.68 2oofA1 GLY 250 H 0.04 0.05 -0.01 -0.55 8.43 7.95 2oofA1 GLY 250 HA2 0.04 0.01 0.28 -0.51 4.01 3.84 2oofA1 GLY 250 HA3 0.03 0.26 0.65 -0.51 4.01 4.44 2oofA1 GLY 251 H 0.05 0.01 -0.05 -0.55 8.43 7.88 2oofA1 GLY 251 HA2 0.06 0.12 0.34 -0.51 4.01 4.02 2oofA1 GLY 251 HA3 0.07 0.14 0.23 -0.51 4.01 3.93 2oofA1 SER 252 H 0.08 0.02 -0.14 -0.55 8.46 7.87 2oofA1 SER 252 HA 0.10 0.16 0.32 -0.75 4.49 4.31 2oofA1 SER 252 HB2 0.07 -0.15 0.04 -0.04 3.95 3.86 2oofA1 SER 252 HB3 0.06 0.16 -0.09 -0.04 3.93 4.02 2oofA1 THR 253 H 0.07 0.02 -0.31 -0.55 8.28 7.51 2oofA1 THR 253 HA 0.07 0.14 0.37 -0.75 4.39 4.21 2oofA1 THR 253 HB 0.06 0.09 0.06 -0.04 4.32 4.48 2oofA1 THR 253 HG23 0.05 0.02 -0.12 -0.04 1.22 1.13 2oofA1 LEU 254 H 0.11 0.25 -0.19 -0.55 8.37 7.99 2oofA1 LEU 254 HA 0.18 0.05 0.35 -0.75 4.35 4.17 2oofA1 LEU 254 HB2 0.12 -0.03 0.07 -0.04 1.64 1.76 2oofA1 LEU 254 HB3 0.14 0.09 0.14 -0.04 1.64 1.97 2oofA1 LEU 254 HG 0.34 0.07 -0.35 -0.04 1.64 1.66 2oofA1 LEU 254 HD13 0.36 -0.00 -0.02 -0.04 0.93 1.23 2oofA1 LEU 254 HD23 -0.03 -0.04 -0.08 -0.04 0.89 0.70 2oofA1 ALA 255 H 0.20 0.50 -0.20 -0.55 8.40 8.36 2oofA1 ALA 255 HA 0.26 0.03 0.32 -0.75 4.34 4.19 2oofA1 ALA 255 HB3 0.14 0.02 -0.02 -0.04 1.41 1.51 2oofA1 ALA 256 H 0.11 0.40 -0.28 -0.55 8.40 8.08 2oofA1 ALA 256 HA 0.05 0.11 0.31 -0.75 4.34 4.06 2oofA1 ALA 256 HB3 0.06 0.05 -0.03 -0.04 1.41 1.45 2oofA1 ASN 257 H 0.12 0.34 -0.29 -0.55 8.53 8.15 2oofA1 ASN 257 HA 0.00 0.05 0.42 -0.75 4.76 4.47 2oofA1 ASN 257 HB2 0.06 0.13 0.10 -0.04 2.88 3.14 2oofA1 ASN 257 HB3 -0.09 -0.06 0.03 -0.04 2.79 2.63 2oofA1 ASN 257 HD21 0.05 -0.13 -0.17 -0.04 7.03 6.74 2oofA1 ASN 257 HD22 0.09 -0.06 -0.05 -0.04 7.74 7.68 2oofA1 PHE 258 H 0.27 0.31 -0.36 -0.55 8.34 8.00 2oofA1 PHE 258 HA -0.00 0.08 0.56 -0.75 4.62 4.50 2oofA1 PHE 258 HB2 -0.06 0.04 0.08 -0.04 3.15 3.17 2oofA1 PHE 258 HB3 -0.14 -0.00 0.04 -0.04 3.06 2.92 2oofA1 PHE 258 HD2 0.09 0.19 -0.03 -0.04 7.28 7.49 2oofA1 PHE 258 HE2 0.09 -0.05 -0.12 -0.04 7.38 7.26 2oofA1 PHE 258 HZ 0.08 -0.04 -0.06 -0.04 7.32 7.26 2oofA1 GLY 259 H 0.05 0.33 -0.60 -0.55 8.43 7.66 2oofA1 GLY 259 HA2 0.00 0.13 0.28 -0.51 4.01 3.91 2oofA1 GLY 259 HA3 0.00 0.00 0.42 -0.51 4.01 3.93 2oofA1 ALA 260 H 0.02 0.30 -0.09 -0.55 8.40 8.09 2oofA1 ALA 260 HA -0.09 0.03 0.31 -0.75 4.34 3.83 2oofA1 ALA 260 HB3 -0.04 -0.06 -0.15 -0.04 1.41 1.13 2oofA1 LEU 261 H -0.05 0.54 0.42 -0.55 8.37 8.73 2oofA1 LEU 261 HA -0.02 0.12 0.53 -0.75 4.35 4.23 2oofA1 LEU 261 HB2 -0.03 -0.10 0.24 -0.04 1.64 1.72 2oofA1 LEU 261 HB3 -0.01 0.25 0.12 -0.04 1.64 1.95 2oofA1 LEU 261 HG -0.03 -0.08 0.16 -0.04 1.64 1.65 2oofA1 LEU 261 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.76 2oofA1 LEU 261 HD23 -0.01 0.01 0.04 -0.04 0.89 0.88 2oofA1 SER 262 H -0.01 0.12 0.14 -0.55 8.46 8.16 2oofA1 SER 262 HA 0.00 0.15 0.57 -0.75 4.49 4.46 2oofA1 SER 262 HB2 0.01 0.11 0.02 -0.04 3.95 4.06 2oofA1 SER 262 HB3 0.00 0.13 -0.20 -0.04 3.93 3.82 2oofA1 VAL 263 H 0.02 0.71 0.32 -0.55 8.24 8.74 2oofA1 VAL 263 HA 0.07 0.04 0.96 -0.75 4.13 4.45 2oofA1 VAL 263 HB 0.07 -0.09 -0.01 -0.04 2.12 2.05 2oofA1 VAL 263 HG13 0.08 -0.02 -0.14 -0.04 0.97 0.84 2oofA1 VAL 263 HG23 0.03 0.02 -0.03 -0.04 0.95 0.93 2oofA1 ASP 264 H 0.07 0.65 0.41 -0.55 8.40 8.99 2oofA1 ASP 264 HA -0.06 0.37 1.09 -0.75 4.63 5.28 2oofA1 ASP 264 HB2 -0.13 -0.10 0.04 -0.04 2.71 2.48 2oofA1 ASP 264 HB3 -0.48 0.00 -0.03 -0.04 2.70 2.15 2oofA1 HIS 265 H -0.19 0.57 0.18 -0.55 8.41 8.43 2oofA1 HIS 265 HA 0.04 0.02 0.44 -0.75 4.63 4.37 2oofA1 HIS 265 HB2 0.12 0.25 0.53 -0.04 3.26 4.12 2oofA1 HIS 265 HB3 0.14 -0.08 0.08 -0.04 3.20 3.30 2oofA1 HIS 265 HD2 0.13 -0.06 -0.10 -0.04 6.97 6.88 2oofA1 HIS 265 HE1 0.09 0.03 -0.03 -0.04 7.75 7.80 2oofA1 LEU 266 H 0.19 0.26 -0.14 -0.55 8.37 8.13 2oofA1 LEU 266 HA 0.10 -0.09 0.19 -0.75 4.35 3.80 2oofA1 LEU 266 HB2 -0.02 0.26 -0.27 -0.04 1.64 1.57 2oofA1 LEU 266 HB3 -0.00 -0.08 0.08 -0.04 1.64 1.59 2oofA1 LEU 266 HG 0.02 -0.04 -0.17 -0.04 1.64 1.41 2oofA1 LEU 266 HD13 0.07 -0.05 -0.49 -0.04 0.93 0.41 2oofA1 LEU 266 HD23 -0.01 0.06 -0.35 -0.04 0.89 0.55 2oofA1 GLU 267 H 0.14 0.02 -0.41 -0.55 8.60 7.81 2oofA1 GLU 267 HA -0.11 0.04 0.21 -0.75 4.29 3.67 2oofA1 GLU 267 HB2 0.17 0.05 0.20 -0.04 2.09 2.47 2oofA1 GLU 267 HB3 -0.22 -0.04 -0.09 -0.04 1.99 1.60 2oofA1 GLU 267 HG2 0.23 -0.04 0.08 -0.04 2.34 2.57 2oofA1 GLU 267 HG3 0.11 0.14 0.08 -0.04 2.34 2.62 2oofA1 TYR 268 H 0.22 0.53 -0.29 -0.55 8.29 8.20 2oofA1 TYR 268 HA 0.02 0.30 0.78 -0.75 4.56 4.91 2oofA1 TYR 268 HB2 0.05 -0.08 -0.28 -0.04 3.06 2.70 2oofA1 TYR 268 HB3 0.03 -0.13 -0.00 -0.04 2.98 2.83 2oofA1 TYR 268 HD2 0.05 0.03 -0.40 -0.04 7.15 6.79 2oofA1 TYR 268 HE2 0.04 0.02 -0.07 -0.04 6.85 6.81 2oofA1 LEU 269 H 0.05 0.61 -0.28 -0.55 8.37 8.20 2oofA1 LEU 269 HA 0.07 -0.19 0.41 -0.75 4.35 3.89 2oofA1 LEU 269 HB2 0.04 -0.05 0.09 -0.04 1.64 1.68 2oofA1 LEU 269 HB3 -0.00 0.16 0.08 -0.04 1.64 1.84 2oofA1 LEU 269 HG 0.01 0.09 -0.22 -0.04 1.64 1.49 2oofA1 LEU 269 HD13 0.04 -0.10 -0.03 -0.04 0.93 0.80 2oofA1 LEU 269 HD23 0.00 0.03 -0.13 -0.04 0.89 0.75 2oofA1 ASP 270 H 0.05 -0.09 0.20 -0.55 8.40 8.01 2oofA1 ASP 270 HA 0.03 0.34 0.81 -0.75 4.63 5.06 2oofA1 ASP 270 HB2 0.03 0.05 0.17 -0.04 2.71 2.92 2oofA1 ASP 270 HB3 0.05 0.12 0.09 -0.04 2.70 2.92 2oofA1 PRO 271 HA 0.00 0.16 0.41 -0.51 4.44 4.49 2oofA1 PRO 271 HB2 0.01 -0.02 0.08 -0.04 2.28 2.30 2oofA1 PRO 271 HB3 0.00 0.10 0.07 -0.04 2.02 2.15 2oofA1 PRO 271 HG2 0.01 0.06 0.09 -0.04 2.03 2.14 2oofA1 PRO 271 HG3 0.00 0.11 0.07 -0.04 2.03 2.17 2oofA1 PRO 271 HD2 0.02 0.06 0.22 -0.04 3.68 3.94 2oofA1 PRO 271 HD3 0.01 0.24 0.23 -0.04 3.65 4.09 2oofA1 GLU 272 H 0.01 0.10 -0.13 -0.55 8.60 8.05 2oofA1 GLU 272 HA 0.01 0.16 0.46 -0.75 4.29 4.16 2oofA1 GLU 272 HB2 0.02 -0.08 0.06 -0.04 2.09 2.05 2oofA1 GLU 272 HB3 0.02 0.05 -0.04 -0.04 1.99 1.98 2oofA1 GLU 272 HG2 0.01 0.03 0.01 -0.04 2.34 2.35 2oofA1 GLU 272 HG3 0.00 0.07 0.02 -0.04 2.34 2.39 2oofA1 GLY 273 H 0.03 0.04 -0.24 -0.55 8.43 7.71 2oofA1 GLY 273 HA2 0.04 0.02 0.33 -0.51 4.01 3.88 2oofA1 GLY 273 HA3 0.04 -0.03 0.24 -0.51 4.01 3.74 2oofA1 ILE 274 H 0.02 0.38 -0.29 -0.55 8.25 7.80 2oofA1 ILE 274 HA 0.01 0.06 0.26 -0.75 4.18 3.76 2oofA1 ILE 274 HB 0.00 0.10 0.07 -0.04 1.89 2.02 2oofA1 ILE 274 HG12 -0.01 0.02 -0.11 -0.04 1.49 1.35 2oofA1 ILE 274 HG13 0.01 0.11 -0.08 -0.04 1.21 1.21 2oofA1 ILE 274 HG23 -0.01 0.03 -0.20 -0.04 0.93 0.71 2oofA1 ILE 274 HD13 -0.01 -0.02 -0.23 -0.04 0.88 0.58 2oofA1 GLN 275 H 0.01 0.31 -0.22 -0.55 8.47 8.02 2oofA1 GLN 275 HA 0.01 0.10 0.39 -0.75 4.36 4.11 2oofA1 GLN 275 HB2 0.00 0.05 0.16 -0.04 2.15 2.32 2oofA1 GLN 275 HB3 -0.01 -0.01 0.01 -0.04 2.02 1.97 2oofA1 GLN 275 HG2 0.00 0.16 0.09 -0.04 2.40 2.61 2oofA1 GLN 275 HG3 -0.01 -0.07 0.02 -0.04 2.39 2.30 2oofA1 GLN 275 HE21 -0.00 0.05 -0.04 -0.04 6.97 6.93 2oofA1 GLN 275 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 2oofA1 ALA 276 H 0.03 0.39 -0.18 -0.55 8.40 8.09 2oofA1 ALA 276 HA 0.07 0.00 0.36 -0.75 4.34 4.02 2oofA1 ALA 276 HB3 0.05 0.02 0.10 -0.04 1.41 1.53 2oofA1 LEU 277 H 0.03 0.52 -0.14 -0.55 8.37 8.24 2oofA1 LEU 277 HA 0.03 -0.03 0.30 -0.75 4.35 3.90 2oofA1 LEU 277 HB2 0.01 0.10 0.03 -0.04 1.64 1.73 2oofA1 LEU 277 HB3 0.01 0.14 -0.10 -0.04 1.64 1.65 2oofA1 LEU 277 HG 0.03 0.24 -0.11 -0.04 1.64 1.76 2oofA1 LEU 277 HD13 0.01 -0.02 -0.19 -0.04 0.93 0.69 2oofA1 LEU 277 HD23 0.04 -0.04 -0.14 -0.04 0.89 0.70 2oofA1 ALA 278 H 0.03 0.50 -0.18 -0.55 8.40 8.20 2oofA1 ALA 278 HA 0.00 0.10 0.37 -0.75 4.34 4.05 2oofA1 ALA 278 HB3 0.02 0.00 0.09 -0.04 1.41 1.49 2oofA1 HIS 279 H 0.12 0.53 -0.10 -0.55 8.41 8.41 2oofA1 HIS 279 HA -0.01 0.03 0.47 -0.75 4.63 4.37 2oofA1 HIS 279 HB2 -0.00 -0.03 0.11 -0.04 3.26 3.30 2oofA1 HIS 279 HB3 -0.00 0.03 0.15 -0.04 3.20 3.33 2oofA1 HIS 279 HD2 -0.01 -0.02 -0.08 -0.04 6.97 6.82 2oofA1 HIS 279 HE1 -0.01 -0.05 0.00 -0.04 7.75 7.66 2oofA1 ARG 280 H 0.05 0.64 0.04 -0.55 8.46 8.63 2oofA1 ARG 280 HA -0.14 0.05 0.53 -0.75 4.34 4.03 2oofA1 ARG 280 HB2 0.01 -0.05 0.06 -0.04 1.90 1.88 2oofA1 ARG 280 HB3 -0.01 0.04 0.17 -0.04 1.80 1.95 2oofA1 ARG 280 HG2 0.07 -0.04 0.01 -0.04 1.67 1.67 2oofA1 ARG 280 HG3 0.03 0.07 -0.16 -0.04 1.67 1.58 2oofA1 ARG 280 HD2 -0.10 0.02 -0.13 -0.04 3.22 2.97 2oofA1 ARG 280 HD3 0.05 -0.13 -0.05 -0.04 3.22 3.05 2oofA1 GLY 281 H -0.03 0.24 -0.72 -0.55 8.43 7.37 2oofA1 GLY 281 HA2 -0.03 0.05 0.28 -0.51 4.01 3.81 2oofA1 GLY 281 HA3 -0.04 -0.05 0.36 -0.51 4.01 3.77 2oofA1 VAL 282 H -0.01 0.25 -0.10 -0.55 8.24 7.83 2oofA1 VAL 282 HA -0.01 0.32 0.49 -0.75 4.13 4.18 2oofA1 VAL 282 HB 0.01 -0.17 -0.04 -0.04 2.12 1.87 2oofA1 VAL 282 HG13 0.01 0.03 -0.34 -0.04 0.97 0.63 2oofA1 VAL 282 HG23 0.01 0.02 -0.15 -0.04 0.95 0.79 2oofA1 VAL 283 H -0.01 0.55 0.31 -0.55 8.24 8.55 2oofA1 VAL 283 HA -0.05 0.20 0.68 -0.75 4.13 4.22 2oofA1 VAL 283 HB -0.00 -0.06 0.11 -0.04 2.12 2.13 2oofA1 VAL 283 HG13 -0.01 -0.01 -0.40 -0.04 0.97 0.51 2oofA1 VAL 283 HG23 -0.01 0.02 -0.07 -0.04 0.95 0.85 2oofA1 ALA 284 H -0.05 0.79 0.23 -0.55 8.40 8.82 2oofA1 ALA 284 HA -0.01 0.01 0.84 -0.75 4.34 4.44 2oofA1 ALA 284 HB3 -0.03 -0.02 -0.08 -0.04 1.41 1.24 2oofA1 THR 285 H -0.01 0.55 0.23 -0.55 8.28 8.50 2oofA1 THR 285 HA -0.01 0.44 0.88 -0.75 4.39 4.95 2oofA1 THR 285 HB -0.05 -0.20 -0.01 -0.04 4.32 4.02 2oofA1 THR 285 HG23 -0.05 -0.01 -0.38 -0.04 1.22 0.74 2oofA1 LEU 286 H 0.01 0.96 0.29 -0.55 8.37 9.09 2oofA1 LEU 286 HA 0.04 0.01 0.68 -0.75 4.35 4.33 2oofA1 LEU 286 HB2 0.12 0.09 0.23 -0.04 1.64 2.03 2oofA1 LEU 286 HB3 0.33 -0.09 0.06 -0.04 1.64 1.90 2oofA1 LEU 286 HG 0.02 0.24 -0.09 -0.04 1.64 1.77 2oofA1 LEU 286 HD13 0.09 -0.02 -0.07 -0.04 0.93 0.90 2oofA1 LEU 286 HD23 -0.11 -0.03 -0.21 -0.04 0.89 0.50 2oofA1 LEU 287 H 0.13 0.16 0.12 -0.55 8.37 8.23 2oofA1 LEU 287 HA -0.03 0.40 0.88 -0.75 4.35 4.86 2oofA1 LEU 287 HB2 -0.13 -0.07 0.19 -0.04 1.64 1.59 2oofA1 LEU 287 HB3 -0.09 -0.03 0.07 -0.04 1.64 1.55 2oofA1 LEU 287 HG -0.38 0.02 -0.48 -0.04 1.64 0.75 2oofA1 LEU 287 HD13 -1.42 -0.02 -0.10 -0.04 0.93 -0.66 2oofA1 LEU 287 HD23 -0.29 0.07 -0.18 -0.04 0.89 0.45 2oofA1 PRO 288 HA -0.21 0.01 0.46 -0.51 4.44 4.19 2oofA1 PRO 288 HB2 -0.38 0.05 0.01 -0.04 2.28 1.92 2oofA1 PRO 288 HB3 -0.96 -0.02 0.13 -0.04 2.02 1.14 2oofA1 PRO 288 HG2 -0.09 -0.05 0.16 -0.04 2.03 2.01 2oofA1 PRO 288 HG3 -0.14 0.37 0.17 -0.04 2.03 2.39 2oofA1 PRO 288 HD2 -0.01 0.33 0.19 -0.04 3.68 4.16 2oofA1 PRO 288 HD3 0.05 0.08 -0.17 -0.04 3.65 3.57 2oofA1 THR 289 H 0.02 0.29 -0.08 -0.55 8.28 7.96 2oofA1 THR 289 HA 0.15 0.07 0.41 -0.75 4.39 4.26 2oofA1 THR 289 HB 0.06 0.15 0.09 -0.04 4.32 4.58 2oofA1 THR 289 HG23 0.07 -0.02 0.01 -0.04 1.22 1.24 2oofA1 ALA 290 H 0.16 0.23 -0.28 -0.55 8.40 7.97 2oofA1 ALA 290 HA 0.18 0.27 0.44 -0.75 4.34 4.47 2oofA1 ALA 290 HB3 0.25 0.02 0.02 -0.04 1.41 1.66 2oofA1 PHE 291 H 0.37 0.30 -0.13 -0.55 8.34 8.32 2oofA1 PHE 291 HA 0.15 -0.04 0.35 -0.75 4.62 4.33 2oofA1 PHE 291 HB2 0.36 -0.03 0.08 -0.04 3.15 3.52 2oofA1 PHE 291 HB3 0.13 0.22 0.19 -0.04 3.06 3.56 2oofA1 PHE 291 HD2 0.14 0.00 -0.14 -0.04 7.28 7.24 2oofA1 PHE 291 HE2 0.11 -0.01 -0.42 -0.04 7.38 7.02 2oofA1 PHE 291 HZ 0.12 0.01 -0.26 -0.04 7.32 7.15 2oofA1 TYR 292 H 0.36 0.43 -0.27 -0.55 8.29 8.26 2oofA1 TYR 292 HA -0.02 0.06 0.46 -0.75 4.56 4.31 2oofA1 TYR 292 HB2 0.09 -0.02 0.04 -0.04 3.06 3.12 2oofA1 TYR 292 HB3 0.09 0.08 0.18 -0.04 2.98 3.29 2oofA1 TYR 292 HD2 0.07 0.06 0.03 -0.04 7.15 7.27 2oofA1 TYR 292 HE2 0.09 -0.04 -0.06 -0.04 6.85 6.80 2oofA1 PHE 293 H 0.17 0.59 0.04 -0.55 8.34 8.59 2oofA1 PHE 293 HA -0.80 -0.00 0.42 -0.75 4.62 3.48 2oofA1 PHE 293 HB2 -0.04 -0.00 0.20 -0.04 3.15 3.26 2oofA1 PHE 293 HB3 -0.10 0.31 0.22 -0.04 3.06 3.45 2oofA1 PHE 293 HD2 -0.19 0.06 -0.05 -0.04 7.28 7.06 2oofA1 PHE 293 HE2 -0.34 -0.00 -0.06 -0.04 7.38 6.93 2oofA1 PHE 293 HZ -1.02 -0.09 -0.04 -0.04 7.32 6.13 2oofA1 LEU 294 H -0.06 0.52 -0.26 -0.55 8.37 8.02 2oofA1 LEU 294 HA -0.21 0.06 0.65 -0.75 4.35 4.10 2oofA1 LEU 294 HB2 -0.05 0.12 0.07 -0.04 1.64 1.73 2oofA1 LEU 294 HB3 -0.07 -0.11 0.11 -0.04 1.64 1.52 2oofA1 LEU 294 HG 0.06 0.14 0.07 -0.04 1.64 1.87 2oofA1 LEU 294 HD13 0.04 -0.05 -0.06 -0.04 0.93 0.83 2oofA1 LEU 294 HD23 -0.04 -0.03 0.02 -0.04 0.89 0.80 2oofA1 LYS 295 H -0.31 0.43 -0.57 -0.55 8.42 7.42 2oofA1 LYS 295 HA -0.25 0.10 0.34 -0.75 4.32 3.75 2oofA1 LYS 295 HB2 -0.17 0.07 -0.20 -0.04 1.87 1.53 2oofA1 LYS 295 HB3 -0.14 -0.10 0.17 -0.04 1.79 1.68 2oofA1 LYS 295 HG2 -0.19 -0.00 0.03 -0.04 1.46 1.25 2oofA1 LYS 295 HG3 -0.30 0.14 -0.19 -0.04 1.46 1.07 2oofA1 LYS 295 HD2 -0.12 -0.07 -0.02 -0.04 1.69 1.45 2oofA1 LYS 295 HD3 -0.14 -0.03 -0.02 -0.04 1.68 1.44 2oofA1 LYS 295 HE2 -0.23 0.11 -0.07 -0.04 2.99 2.77 2oofA1 LYS 295 HE3 -0.16 0.02 -0.12 -0.04 2.99 2.70 2oofA1 GLU 296 H -0.43 0.33 -0.21 -0.55 8.60 7.75 2oofA1 GLU 296 HA -0.15 -0.02 0.45 -0.75 4.29 3.81 2oofA1 GLU 296 HB2 -0.13 -0.02 0.05 -0.04 2.09 1.95 2oofA1 GLU 296 HB3 -0.76 0.07 0.07 -0.04 1.99 1.33 2oofA1 GLU 296 HG2 0.22 0.07 0.03 -0.04 2.34 2.61 2oofA1 GLU 296 HG3 0.13 -0.04 -0.11 -0.04 2.34 2.28 2oofA1 THR 297 H -0.02 -0.06 0.21 -0.55 8.28 7.86 2oofA1 THR 297 HA 0.08 0.28 0.90 -0.75 4.39 4.89 2oofA1 THR 297 HB 0.05 -0.03 0.07 -0.04 4.32 4.36 2oofA1 THR 297 HG23 -0.02 0.04 -0.09 -0.04 1.22 1.11 2oofA1 LYS 298 H 0.08 -0.05 0.12 -0.55 8.42 8.01 2oofA1 LYS 298 HA -0.01 0.06 0.62 -0.75 4.32 4.24 2oofA1 LYS 298 HB2 -0.11 -0.08 0.09 -0.04 1.87 1.73 2oofA1 LYS 298 HB3 -0.21 -0.03 0.15 -0.04 1.79 1.66 2oofA1 LYS 298 HG2 -1.35 -0.08 -0.19 -0.04 1.46 -0.19 2oofA1 LYS 298 HG3 -0.36 0.31 -0.28 -0.04 1.46 1.09 2oofA1 LYS 298 HD2 -0.12 -0.03 0.03 -0.04 1.69 1.54 2oofA1 LYS 298 HD3 -0.17 -0.10 -0.02 -0.04 1.68 1.34 2oofA1 LYS 298 HE2 -0.13 0.08 0.01 -0.04 2.99 2.91 2oofA1 LYS 298 HE3 -0.06 -0.12 -0.00 -0.04 2.99 2.77 2oofA1 LEU 299 H -0.01 0.10 0.20 -0.55 8.37 8.12 2oofA1 LEU 299 HA -0.25 0.11 0.45 -0.75 4.35 3.90 2oofA1 LEU 299 HB2 -0.11 -0.11 0.13 -0.04 1.64 1.51 2oofA1 LEU 299 HB3 -0.28 0.10 0.09 -0.04 1.64 1.50 2oofA1 LEU 299 HG 0.10 0.06 0.02 -0.04 1.64 1.78 2oofA1 LEU 299 HD13 0.01 -0.03 0.06 -0.04 0.93 0.93 2oofA1 LEU 299 HD23 -0.14 0.01 0.01 -0.04 0.89 0.72 2oofA1 PRO 300 HA -0.20 0.27 0.48 -0.51 4.44 4.47 2oofA1 PRO 300 HB2 -0.31 0.01 -0.12 -0.04 2.28 1.82 2oofA1 PRO 300 HB3 -0.26 0.07 -0.12 -0.04 2.02 1.67 2oofA1 PRO 300 HG2 -1.10 -0.03 0.06 -0.04 2.03 0.92 2oofA1 PRO 300 HG3 -1.41 0.02 0.03 -0.04 2.03 0.63 2oofA1 PRO 300 HD2 -1.26 0.08 0.21 -0.04 3.68 2.67 2oofA1 PRO 300 HD3 -0.64 0.13 0.16 -0.04 3.65 3.26 2oofA1 PRO 301 HA -0.11 0.06 0.45 -0.51 4.44 4.34 2oofA1 PRO 301 HB2 -0.05 -0.16 0.12 -0.04 2.28 2.15 2oofA1 PRO 301 HB3 -0.06 0.10 0.09 -0.04 2.02 2.11 2oofA1 PRO 301 HG2 -0.06 -0.02 -0.02 -0.04 2.03 1.89 2oofA1 PRO 301 HG3 -0.03 0.05 -0.02 -0.04 2.03 1.98 2oofA1 PRO 301 HD2 -0.10 0.15 0.12 -0.04 3.68 3.80 2oofA1 PRO 301 HD3 -0.09 0.25 0.17 -0.04 3.65 3.94 2oofA1 VAL 302 H -0.18 0.74 0.12 -0.55 8.24 8.38 2oofA1 VAL 302 HA -0.10 0.09 0.25 -0.75 4.13 3.62 2oofA1 VAL 302 HB -0.10 0.00 0.16 -0.04 2.12 2.13 2oofA1 VAL 302 HG13 -0.03 0.03 -0.18 -0.04 0.97 0.75 2oofA1 VAL 302 HG23 -0.21 0.06 -0.01 -0.04 0.95 0.75 2oofA1 VAL 303 H -0.06 0.16 -0.05 -0.55 8.24 7.75 2oofA1 VAL 303 HA -0.03 0.11 0.37 -0.75 4.13 3.82 2oofA1 VAL 303 HB -0.03 -0.04 0.07 -0.04 2.12 2.07 2oofA1 VAL 303 HG13 -0.02 0.00 -0.14 -0.04 0.97 0.77 2oofA1 VAL 303 HG23 -0.02 0.03 0.04 -0.04 0.95 0.96 2oofA1 ALA 304 H -0.04 0.11 -0.31 -0.55 8.40 7.61 2oofA1 ALA 304 HA -0.02 0.03 0.38 -0.75 4.34 3.97 2oofA1 ALA 304 HB3 -0.02 0.02 0.01 -0.04 1.41 1.37 2oofA1 LEU 305 H -0.04 0.54 -0.18 -0.55 8.37 8.14 2oofA1 LEU 305 HA -0.03 -0.03 0.39 -0.75 4.35 3.92 2oofA1 LEU 305 HB2 -0.05 0.11 0.11 -0.04 1.64 1.76 2oofA1 LEU 305 HB3 -0.04 0.12 -0.05 -0.04 1.64 1.63 2oofA1 LEU 305 HG -0.05 0.03 -0.06 -0.04 1.64 1.53 2oofA1 LEU 305 HD13 -0.06 -0.01 -0.24 -0.04 0.93 0.58 2oofA1 LEU 305 HD23 -0.03 -0.02 -0.08 -0.04 0.89 0.72 2oofA1 ARG 306 H -0.03 0.54 -0.17 -0.55 8.46 8.25 2oofA1 ARG 306 HA -0.03 0.11 0.44 -0.75 4.34 4.11 2oofA1 ARG 306 HB2 -0.02 0.09 0.18 -0.04 1.90 2.11 2oofA1 ARG 306 HB3 -0.02 -0.06 -0.05 -0.04 1.80 1.63 2oofA1 ARG 306 HG2 -0.02 0.03 0.00 -0.04 1.67 1.64 2oofA1 ARG 306 HG3 -0.02 0.06 -0.03 -0.04 1.67 1.64 2oofA1 ARG 306 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.11 2oofA1 ARG 306 HD3 -0.01 -0.04 -0.03 -0.04 3.22 3.11 2oofA1 LYS 307 H -0.02 0.51 -0.05 -0.55 8.42 8.31 2oofA1 LYS 307 HA -0.01 0.01 0.39 -0.75 4.32 3.95 2oofA1 LYS 307 HB2 -0.01 0.06 0.15 -0.04 1.87 2.03 2oofA1 LYS 307 HB3 -0.01 -0.06 0.01 -0.04 1.79 1.68 2oofA1 LYS 307 HG2 -0.01 -0.04 0.04 -0.04 1.46 1.41 2oofA1 LYS 307 HG3 -0.01 0.11 0.07 -0.04 1.46 1.58 2oofA1 LYS 307 HD2 -0.01 -0.04 -0.08 -0.04 1.69 1.52 2oofA1 LYS 307 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.58 2oofA1 LYS 307 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.91 2oofA1 LYS 307 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 2oofA1 ALA 308 H -0.02 0.39 -0.41 -0.55 8.40 7.81 2oofA1 ALA 308 HA -0.01 0.04 0.57 -0.75 4.34 4.19 2oofA1 ALA 308 HB3 -0.01 -0.03 0.04 -0.04 1.41 1.37 2oofA1 GLY 309 H -0.02 0.37 -0.44 -0.55 8.43 7.79 2oofA1 GLY 309 HA2 -0.03 0.01 0.27 -0.51 4.01 3.76 2oofA1 GLY 309 HA3 -0.02 0.00 0.40 -0.51 4.01 3.89 2oofA1 VAL 310 H -0.04 0.30 -0.13 -0.55 8.24 7.82 2oofA1 VAL 310 HA -0.05 0.18 0.52 -0.75 4.13 4.03 2oofA1 VAL 310 HB -0.04 -0.11 0.09 -0.04 2.12 2.02 2oofA1 VAL 310 HG13 -0.04 0.07 -0.17 -0.04 0.97 0.78 2oofA1 VAL 310 HG23 -0.02 -0.03 -0.11 -0.04 0.95 0.75 2oofA1 PRO 311 HA -0.40 0.08 0.25 -0.51 4.44 3.86 2oofA1 PRO 311 HB2 -0.70 0.01 0.05 -0.04 2.28 1.60 2oofA1 PRO 311 HB3 -0.56 0.02 0.05 -0.04 2.02 1.49 2oofA1 PRO 311 HG2 -0.14 -0.03 0.03 -0.04 2.03 1.85 2oofA1 PRO 311 HG3 -0.12 0.05 -0.01 -0.04 2.03 1.91 2oofA1 PRO 311 HD2 -0.08 0.15 0.17 -0.04 3.68 3.87 2oofA1 PRO 311 HD3 -0.11 0.23 0.21 -0.04 3.65 3.93 2oofA1 ALA 313 HA 0.10 -0.04 0.33 -0.75 4.34 3.97 2oofA1 ALA 313 HB3 0.05 -0.03 -0.14 -0.04 1.41 1.25 2oofA1 VAL 314 H 0.04 0.53 0.14 -0.55 8.24 8.39 2oofA1 VAL 314 HA 0.03 0.22 1.01 -0.75 4.13 4.63 2oofA1 VAL 314 HB 0.03 0.02 0.02 -0.04 2.12 2.14 2oofA1 VAL 314 HG13 0.00 -0.00 -0.11 -0.04 0.97 0.82 2oofA1 VAL 314 HG23 0.05 -0.02 -0.15 -0.04 0.95 0.79 2oofA1 SER 315 H -0.01 0.58 0.32 -0.55 8.46 8.80 2oofA1 SER 315 HA 0.02 0.17 0.85 -0.75 4.49 4.77 2oofA1 SER 315 HB2 0.03 0.05 -0.20 -0.04 3.95 3.79 2oofA1 SER 315 HB3 -0.02 0.06 -0.11 -0.04 3.93 3.81 2oofA1 SER 316 H 0.04 0.07 0.17 -0.55 8.46 8.19 2oofA1 SER 316 HA 0.02 0.19 0.57 -0.75 4.49 4.52 2oofA1 SER 316 HB2 0.03 0.13 0.08 -0.04 3.95 4.16 2oofA1 SER 316 HB3 0.03 0.09 0.00 -0.04 3.93 4.00 2oofA1 ASP 317 H 0.11 0.21 0.02 -0.55 8.40 8.19 2oofA1 ASP 317 HA 0.35 0.27 0.32 -0.75 4.63 4.82 2oofA1 ASP 317 HB2 -0.09 -0.01 -0.17 -0.04 2.71 2.40 2oofA1 ASP 317 HB3 0.07 0.13 0.05 -0.04 2.70 2.91 2oofA1 ILE 318 H 0.13 -0.03 -0.24 -0.55 8.25 7.56 2oofA1 ILE 318 HA 0.07 0.35 0.31 -0.75 4.18 4.15 2oofA1 ILE 318 HB 0.16 -0.21 0.02 -0.04 1.89 1.82 2oofA1 ILE 318 HG12 0.06 0.24 -0.07 -0.04 1.49 1.67 2oofA1 ILE 318 HG13 0.08 -0.10 -0.01 -0.04 1.21 1.13 2oofA1 ILE 318 HG23 0.17 0.02 -0.31 -0.04 0.93 0.76 2oofA1 ILE 318 HD13 0.06 -0.01 -0.06 -0.04 0.88 0.83 2oofA1 ASN 319 H -0.02 0.54 0.08 -0.55 8.53 8.58 2oofA1 ASN 319 HA -0.02 0.27 0.32 -0.75 4.76 4.58 2oofA1 ASN 319 HB2 -0.09 0.00 0.07 -0.04 2.88 2.83 2oofA1 ASN 319 HB3 -0.05 0.20 -0.36 -0.04 2.79 2.53 2oofA1 ASN 319 HD21 0.02 -0.11 -0.04 -0.04 7.03 6.86 2oofA1 ASN 319 HD22 0.04 0.56 -0.06 -0.04 7.74 8.24 2oofA1 PRO 320 HA -0.50 0.09 0.30 -0.51 4.44 3.82 2oofA1 PRO 320 HB2 -0.49 -0.05 -0.10 -0.04 2.28 1.59 2oofA1 PRO 320 HB3 -1.39 0.13 -0.02 -0.04 2.02 0.69 2oofA1 PRO 320 HG2 -0.54 -0.09 0.01 -0.04 2.03 1.36 2oofA1 PRO 320 HG3 -1.08 0.11 -0.01 -0.04 2.03 1.01 2oofA1 PRO 320 HD2 -0.19 0.11 0.15 -0.04 3.68 3.71 2oofA1 PRO 320 HD3 -1.29 0.31 0.05 -0.04 3.65 2.69 2oofA1 GLY 321 H -0.18 0.04 -0.27 -0.55 8.43 7.48 2oofA1 GLY 321 HA2 -0.05 0.20 0.83 -0.51 4.01 4.47 2oofA1 GLY 321 HA3 -0.06 -0.06 0.20 -0.51 4.01 3.58 2oofA1 THR 322 H -0.06 -0.02 -0.11 -0.55 8.28 7.54 2oofA1 THR 322 HA 0.17 0.28 0.97 -0.75 4.39 5.05 2oofA1 THR 322 HB 0.01 -0.09 0.01 -0.04 4.32 4.21 2oofA1 THR 322 HG23 0.13 0.03 -0.19 -0.04 1.22 1.15 2oofA1 ALA 323 H -0.08 0.14 -0.02 -0.55 8.40 7.89 2oofA1 ALA 323 HA -0.14 0.22 0.65 -0.75 4.34 4.31 2oofA1 ALA 323 HB3 0.05 0.10 -0.07 -0.04 1.41 1.45 2oofA1 PRO 324 HA -0.16 0.05 0.28 -0.51 4.44 4.10 2oofA1 PRO 324 HB2 -0.28 -0.02 0.11 -0.04 2.28 2.04 2oofA1 PRO 324 HB3 -0.34 0.05 -0.02 -0.04 2.02 1.67 2oofA1 PRO 324 HG2 -0.82 0.04 -0.14 -0.04 2.03 1.07 2oofA1 PRO 324 HG3 -1.29 0.03 -0.09 -0.04 2.03 0.63 2oofA1 PRO 324 HD2 -1.07 0.21 -0.14 -0.04 3.68 2.64 2oofA1 PRO 324 HD3 -0.69 0.06 -0.43 -0.04 3.65 2.55 2oofA1 ILE 325 H -0.10 0.34 -0.82 -0.55 8.25 7.12 2oofA1 ILE 325 HA -0.06 0.15 0.88 -0.75 4.18 4.39 2oofA1 ILE 325 HB -0.04 0.04 0.03 -0.04 1.89 1.88 2oofA1 ILE 325 HG12 -0.04 0.04 -0.11 -0.04 1.49 1.35 2oofA1 ILE 325 HG13 -0.07 0.04 -0.21 -0.04 1.21 0.92 2oofA1 ILE 325 HG23 -0.04 -0.00 -0.25 -0.04 0.93 0.59 2oofA1 ILE 325 HD13 -0.13 -0.05 -0.25 -0.04 0.88 0.40 2oofA1 VAL 326 H -0.01 0.20 0.01 -0.55 8.24 7.89 2oofA1 VAL 326 HA 0.03 0.07 0.55 -0.75 4.13 4.02 2oofA1 VAL 326 HB 0.01 0.01 0.20 -0.04 2.12 2.29 2oofA1 VAL 326 HG13 0.01 -0.01 0.01 -0.04 0.97 0.94 2oofA1 VAL 326 HG23 0.04 0.00 -0.08 -0.04 0.95 0.87 2oofA1 SER 327 H 0.01 0.47 0.01 -0.55 8.46 8.40 2oofA1 SER 327 HA 0.01 0.04 0.48 -0.75 4.49 4.26 2oofA1 SER 327 HB2 -0.01 0.12 -0.20 -0.04 3.95 3.82 2oofA1 SER 327 HB3 -0.02 0.03 -0.18 -0.04 3.93 3.72 2oofA1 LEU 328 H 0.02 0.14 0.10 -0.55 8.37 8.09 2oofA1 LEU 328 HA 0.02 0.06 0.62 -0.75 4.35 4.29 2oofA1 LEU 328 HB2 0.03 -0.09 0.05 -0.04 1.64 1.59 2oofA1 LEU 328 HB3 0.04 0.01 0.05 -0.04 1.64 1.70 2oofA1 LEU 328 HG 0.03 0.10 -0.27 -0.04 1.64 1.46 2oofA1 LEU 328 HD13 0.02 0.01 0.04 -0.04 0.93 0.96 2oofA1 LEU 328 HD23 0.04 0.01 -0.18 -0.04 0.89 0.72 2oofA1 ARG 329 H 0.02 -0.06 -0.05 -0.55 8.46 7.82 2oofA1 ARG 329 HA -0.00 0.18 0.24 -0.75 4.34 4.00 2oofA1 ARG 329 HB2 0.01 -0.16 0.12 -0.04 1.90 1.83 2oofA1 ARG 329 HB3 -0.01 0.21 0.13 -0.04 1.80 2.08 2oofA1 ARG 329 HG2 0.03 0.08 0.01 -0.04 1.67 1.75 2oofA1 ARG 329 HG3 0.06 -0.15 0.07 -0.04 1.67 1.61 2oofA1 ARG 329 HD2 0.18 0.15 0.12 -0.04 3.22 3.62 2oofA1 ARG 329 HD3 0.09 -0.15 0.11 -0.04 3.22 3.22 2oofA1 ALA 331 HA -0.06 -0.18 0.13 -0.75 4.34 3.48 2oofA1 ALA 331 HB3 -0.01 0.04 -0.01 -0.04 1.41 1.38 2oofA1 ASN 333 HA -0.04 -0.02 0.27 -0.75 4.76 4.21 2oofA1 ASN 333 HB2 -0.07 0.23 0.13 -0.04 2.88 3.13 2oofA1 ASN 333 HB3 -0.09 -0.07 -0.04 -0.04 2.79 2.55 2oofA1 ASN 333 HD21 -0.22 -0.16 0.12 -0.04 7.03 6.72 2oofA1 ASN 333 HD22 -0.15 0.33 0.21 -0.04 7.74 8.09 2oofA1 ALA 335 HA -0.29 -0.12 0.32 -0.75 4.34 3.49 2oofA1 ALA 335 HB3 -0.01 0.02 -0.02 -0.04 1.41 1.36 2oofA1 CYS 336 H -0.04 0.35 -0.99 -0.55 8.50 7.27 2oofA1 CYS 336 HA 0.02 0.05 0.43 -0.75 4.58 4.32 2oofA1 CYS 336 HB2 -0.01 0.18 0.11 -0.04 2.97 3.21 2oofA1 CYS 336 HB3 0.02 -0.05 -0.04 -0.04 2.97 2.86 2oofA1 THR 337 H -0.05 0.72 0.34 -0.55 8.28 8.74 2oofA1 THR 337 HA -0.00 0.05 0.42 -0.75 4.39 4.10 2oofA1 THR 337 HB -0.06 -0.01 0.03 -0.04 4.32 4.24 2oofA1 THR 337 HG23 -0.01 -0.02 -0.10 -0.04 1.22 1.04 2oofA1 LEU 338 H -0.12 0.15 -0.19 -0.55 8.37 7.67 2oofA1 LEU 338 HA 0.04 0.15 0.67 -0.75 4.35 4.47 2oofA1 LEU 338 HB2 -0.48 0.02 -0.01 -0.04 1.64 1.13 2oofA1 LEU 338 HB3 -0.04 0.01 -0.03 -0.04 1.64 1.54 2oofA1 LEU 338 HG -0.06 -0.01 -0.12 -0.04 1.64 1.41 2oofA1 LEU 338 HD13 0.17 0.01 -0.08 -0.04 0.93 0.99 2oofA1 LEU 338 HD23 0.13 0.01 -0.12 -0.04 0.89 0.87 2oofA1 PHE 339 H -0.04 0.25 -0.14 -0.55 8.34 7.85 2oofA1 PHE 339 HA -0.14 0.17 0.91 -0.75 4.62 4.81 2oofA1 PHE 339 HB2 -0.08 0.23 0.15 -0.04 3.15 3.42 2oofA1 PHE 339 HB3 -0.10 -0.07 0.12 -0.04 3.06 2.97 2oofA1 PHE 339 HD2 -0.22 0.13 -0.28 -0.04 7.28 6.86 2oofA1 PHE 339 HE2 -1.00 -0.05 -0.10 -0.04 7.38 6.19 2oofA1 PHE 339 HZ -0.26 -0.04 -0.05 -0.04 7.32 6.92 2oofA1 GLY 340 H 0.06 0.25 -0.25 -0.55 8.43 7.95 2oofA1 GLY 340 HA2 0.03 0.11 0.32 -0.51 4.01 3.97 2oofA1 GLY 340 HA3 0.04 -0.04 0.40 -0.51 4.01 3.90 2oofA1 LEU 341 H 0.06 0.35 -0.13 -0.55 8.37 8.10 2oofA1 LEU 341 HA 0.03 0.04 0.44 -0.75 4.35 4.10 2oofA1 LEU 341 HB2 0.05 0.05 -0.37 -0.04 1.64 1.32 2oofA1 LEU 341 HB3 0.03 0.01 -0.18 -0.04 1.64 1.46 2oofA1 LEU 341 HG 0.03 -0.04 -0.09 -0.04 1.64 1.50 2oofA1 LEU 341 HD13 0.10 0.02 -0.17 -0.04 0.93 0.84 2oofA1 LEU 341 HD23 0.05 0.01 -0.23 -0.04 0.89 0.69 2oofA1 THR 342 H 0.01 0.06 0.14 -0.55 8.28 7.94 2oofA1 THR 342 HA 0.02 0.27 0.73 -0.75 4.39 4.65 2oofA1 THR 342 HB -0.00 -0.02 0.13 -0.04 4.32 4.39 2oofA1 THR 342 HG23 -0.00 0.04 0.02 -0.04 1.22 1.24 2oofA1 PRO 343 HA 0.05 0.16 0.39 -0.51 4.44 4.54 2oofA1 PRO 343 HB2 0.18 -0.08 0.08 -0.04 2.28 2.42 2oofA1 PRO 343 HB3 0.11 0.14 0.15 -0.04 2.02 2.37 2oofA1 PRO 343 HG2 0.06 0.00 0.08 -0.04 2.03 2.13 2oofA1 PRO 343 HG3 0.07 0.14 0.04 -0.04 2.03 2.24 2oofA1 PRO 343 HD2 0.04 0.03 0.21 -0.04 3.68 3.92 2oofA1 PRO 343 HD3 0.04 0.23 0.20 -0.04 3.65 4.08 2oofA1 VAL 344 H -0.03 0.03 -0.26 -0.55 8.24 7.43 2oofA1 VAL 344 HA -0.43 0.15 0.31 -0.75 4.13 3.41 2oofA1 VAL 344 HB -0.49 -0.08 0.04 -0.04 2.12 1.54 2oofA1 VAL 344 HG13 -0.15 -0.00 -0.08 -0.04 0.97 0.70 2oofA1 VAL 344 HG23 -0.91 -0.01 -0.13 -0.04 0.95 -0.14 2oofA1 GLU 345 H -0.05 -0.02 -0.31 -0.55 8.60 7.68 2oofA1 GLU 345 HA -0.03 0.11 0.41 -0.75 4.29 4.03 2oofA1 GLU 345 HB2 0.00 -0.04 0.10 -0.04 2.09 2.11 2oofA1 GLU 345 HB3 0.03 0.08 -0.05 -0.04 1.99 2.00 2oofA1 GLU 345 HG2 0.00 0.09 0.00 -0.04 2.34 2.39 2oofA1 GLU 345 HG3 -0.03 -0.13 0.03 -0.04 2.34 2.17 2oofA1 ALA 346 H 0.00 0.41 -0.27 -0.55 8.40 7.99 2oofA1 ALA 346 HA 0.02 0.03 0.15 -0.75 4.34 3.80 2oofA1 ALA 346 HB3 0.02 0.04 -0.04 -0.04 1.41 1.38 2oofA1 ALA 348 HA -0.17 -0.10 0.40 -0.75 4.34 3.71 2oofA1 ALA 348 HB3 -0.30 0.02 0.10 -0.04 1.41 1.19 2oofA1 GLY 349 H -0.01 0.54 -1.99 -0.55 8.43 6.41 2oofA1 GLY 349 HA2 0.13 -0.02 0.47 -0.51 4.01 4.07 2oofA1 GLY 349 HA3 0.06 0.07 0.30 -0.51 4.01 3.93 2oofA1 VAL 350 H -0.00 0.31 0.14 -0.55 8.24 8.14 2oofA1 VAL 350 HA 0.02 0.27 1.09 -0.75 4.13 4.77 2oofA1 VAL 350 HB 0.03 -0.15 0.20 -0.04 2.12 2.17 2oofA1 VAL 350 HG13 0.02 0.10 -0.03 -0.04 0.97 1.02 2oofA1 VAL 350 HG23 0.03 0.03 -0.16 -0.04 0.95 0.81 2oofA1 THR 351 H -0.03 0.22 -0.36 -0.55 8.28 7.56 2oofA1 THR 351 HA 0.01 0.23 0.93 -0.75 4.39 4.80 2oofA1 THR 351 HB -0.01 0.24 0.23 -0.04 4.32 4.74 2oofA1 THR 351 HG23 0.03 0.03 -0.19 -0.04 1.22 1.05 2oofA1 ARG 352 H -0.10 0.24 0.28 -0.55 8.46 8.33 2oofA1 ARG 352 HA -0.03 0.09 0.43 -0.75 4.34 4.07 2oofA1 ARG 352 HB2 -0.13 0.19 0.27 -0.04 1.90 2.18 2oofA1 ARG 352 HB3 -0.37 -0.04 0.21 -0.04 1.80 1.57 2oofA1 ARG 352 HG2 0.02 -0.05 -0.09 -0.04 1.67 1.51 2oofA1 ARG 352 HG3 -0.02 0.01 0.07 -0.04 1.67 1.69 2oofA1 ARG 352 HD2 -0.01 -0.17 0.03 -0.04 3.22 3.03 2oofA1 ARG 352 HD3 -0.06 0.32 0.03 -0.04 3.22 3.47 2oofA1 HIS 353 H -0.24 0.57 0.07 -0.55 8.41 8.27 2oofA1 HIS 353 HA -0.01 0.05 0.48 -0.75 4.63 4.39 2oofA1 HIS 353 HB2 -0.00 0.07 0.09 -0.04 3.26 3.38 2oofA1 HIS 353 HB3 -0.00 0.05 -0.06 -0.04 3.20 3.13 2oofA1 HIS 353 HD2 -0.01 -0.01 -0.11 -0.04 6.97 6.80 2oofA1 HIS 353 HE1 -0.03 -0.02 -0.04 -0.04 7.75 7.62 2oofA1 ALA 354 H 0.05 0.15 -0.42 -0.55 8.40 7.63 2oofA1 ALA 354 HA 0.05 0.02 0.38 -0.75 4.34 4.03 2oofA1 ALA 354 HB3 0.03 0.07 -0.06 -0.04 1.41 1.41 2oofA1 ALA 355 H 0.02 0.70 -0.27 -0.55 8.40 8.31 2oofA1 ALA 355 HA 0.01 -0.02 0.22 -0.75 4.34 3.80 2oofA1 ALA 355 HB3 0.01 0.06 -0.21 -0.04 1.41 1.23 2oofA1 ARG 356 H 0.04 0.55 -0.17 -0.55 8.46 8.32 2oofA1 ARG 356 HA 0.02 -0.17 0.42 -0.75 4.34 3.84 2oofA1 ARG 356 HB2 0.05 0.03 0.14 -0.04 1.90 2.08 2oofA1 ARG 356 HB3 0.05 0.16 0.13 -0.04 1.80 2.10 2oofA1 ARG 356 HG2 0.01 0.10 -0.11 -0.04 1.67 1.62 2oofA1 ARG 356 HG3 0.01 -0.10 0.08 -0.04 1.67 1.62 2oofA1 ARG 356 HD2 0.00 0.00 -0.02 -0.04 3.22 3.17 2oofA1 ARG 356 HD3 -0.01 0.12 0.00 -0.04 3.22 3.29 2oofA1 ALA 357 H 0.03 0.48 -0.36 -0.55 8.40 8.01 2oofA1 ALA 357 HA 0.01 0.12 0.29 -0.75 4.34 4.01 2oofA1 ALA 357 HB3 0.02 0.03 -0.00 -0.04 1.41 1.41 2oofA1 LEU 358 H 0.01 0.36 -0.61 -0.55 8.37 7.58 2oofA1 LEU 358 HA -0.01 0.11 0.70 -0.75 4.35 4.41 2oofA1 LEU 358 HB2 0.00 0.06 0.00 -0.04 1.64 1.66 2oofA1 LEU 358 HB3 -0.01 -0.07 0.05 -0.04 1.64 1.57 2oofA1 LEU 358 HG 0.01 0.18 -0.16 -0.04 1.64 1.62 2oofA1 LEU 358 HD13 0.00 -0.04 -0.26 -0.04 0.93 0.58 2oofA1 LEU 358 HD23 -0.01 -0.00 -0.17 -0.04 0.89 0.67 2oofA1 GLY 359 H -0.00 0.60 -0.33 -0.55 8.43 8.15 2oofA1 GLY 359 HA2 -0.00 0.06 0.39 -0.51 4.01 3.94 2oofA1 GLY 359 HA3 -0.01 0.05 0.47 -0.51 4.01 4.02 2oofA1 GLU 360 H 0.00 0.67 -0.21 -0.55 8.60 8.52 2oofA1 GLU 360 HA -0.00 0.19 0.86 -0.75 4.29 4.59 2oofA1 GLU 360 HB2 0.00 0.06 -0.01 -0.04 2.09 2.10 2oofA1 GLU 360 HB3 -0.00 -0.12 0.13 -0.04 1.99 1.96 2oofA1 GLU 360 HG2 -0.00 0.21 -0.28 -0.04 2.34 2.22 2oofA1 GLU 360 HG3 -0.00 -0.05 -0.10 -0.04 2.34 2.15 2oofA1 GLN 361 H 0.00 0.18 -0.34 -0.55 8.47 7.76 2oofA1 GLN 361 HA 0.01 0.14 0.23 -0.75 4.36 3.98 2oofA1 GLN 361 HB2 0.01 0.03 0.05 -0.04 2.15 2.19 2oofA1 GLN 361 HB3 0.01 -0.02 0.07 -0.04 2.02 2.05 2oofA1 GLN 361 HG2 0.00 -0.04 -0.14 -0.04 2.40 2.18 2oofA1 GLN 361 HG3 0.00 0.01 -0.06 -0.04 2.39 2.30 2oofA1 GLN 361 HE21 -0.01 0.07 0.05 -0.04 6.97 7.04 2oofA1 GLN 361 HE22 -0.00 -0.02 0.00 -0.04 7.69 7.63 2oofA1 GLU 362 H 0.00 0.06 -0.48 -0.55 8.60 7.63 2oofA1 GLU 362 HA 0.00 0.17 0.71 -0.75 4.29 4.41 2oofA1 GLU 362 HB2 0.00 0.03 -0.05 -0.04 2.09 2.03 2oofA1 GLU 362 HB3 0.00 -0.01 0.08 -0.04 1.99 2.02 2oofA1 GLU 362 HG2 0.00 -0.10 -0.17 -0.04 2.34 2.03 2oofA1 GLU 362 HG3 -0.00 0.04 -0.02 -0.04 2.34 2.32 2oofA1 GLN 363 H 0.00 0.34 -0.14 -0.55 8.47 8.12 2oofA1 GLN 363 HA 0.00 0.29 0.98 -0.75 4.36 4.88 2oofA1 GLN 363 HB2 0.00 -0.01 0.07 -0.04 2.15 2.16 2oofA1 GLN 363 HB3 0.00 -0.00 0.09 -0.04 2.02 2.06 2oofA1 GLN 363 HG2 0.00 -0.13 -0.14 -0.04 2.40 2.09 2oofA1 GLN 363 HG3 0.00 -0.02 -0.01 -0.04 2.39 2.32 2oofA1 GLN 363 HE21 0.01 -0.00 -0.07 -0.04 6.97 6.87 2oofA1 GLN 363 HE22 0.00 -0.12 -0.21 -0.04 7.69 7.32 2oofA1 LEU 364 H 0.00 0.51 0.17 -0.55 8.37 8.50 2oofA1 LEU 364 HA 0.00 0.28 0.99 -0.75 4.35 4.87 2oofA1 LEU 364 HB2 0.00 -0.03 -0.06 -0.04 1.64 1.52 2oofA1 LEU 364 HB3 -0.00 -0.06 0.09 -0.04 1.64 1.62 2oofA1 LEU 364 HG -0.00 -0.09 -0.45 -0.04 1.64 1.06 2oofA1 LEU 364 HD13 -0.01 -0.01 -0.10 -0.04 0.93 0.77 2oofA1 LEU 364 HD23 -0.01 0.06 -0.01 -0.04 0.89 0.89 2oofA1 GLY 365 H 0.00 0.17 0.13 -0.55 8.43 8.19 2oofA1 GLY 365 HA2 -0.00 0.02 0.25 -0.51 4.01 3.77 2oofA1 GLY 365 HA3 -0.01 0.14 0.37 -0.51 4.01 4.00 2oofA1 GLN 366 H -0.00 0.24 -0.19 -0.55 8.47 7.97 2oofA1 GLN 366 HA -0.02 0.36 0.82 -0.75 4.36 4.77 2oofA1 GLN 366 HB2 -0.02 -0.03 -0.13 -0.04 2.15 1.94 2oofA1 GLN 366 HB3 -0.02 -0.08 -0.13 -0.04 2.02 1.74 2oofA1 GLN 366 HG2 -0.03 0.42 -0.00 -0.04 2.40 2.75 2oofA1 GLN 366 HG3 -0.02 -0.04 -0.45 -0.04 2.39 1.83 2oofA1 GLN 366 HE21 -0.00 -0.08 0.02 -0.04 6.97 6.87 2oofA1 GLN 366 HE22 -0.01 0.17 -0.01 -0.04 7.69 7.80 2oofA1 LEU 367 H -0.04 0.58 0.15 -0.55 8.37 8.51 2oofA1 LEU 367 HA -0.04 0.17 0.73 -0.75 4.35 4.45 2oofA1 LEU 367 HB2 -0.09 -0.09 0.20 -0.04 1.64 1.63 2oofA1 LEU 367 HB3 -0.13 -0.05 0.00 -0.04 1.64 1.42 2oofA1 LEU 367 HG -0.04 0.14 -0.07 -0.04 1.64 1.63 2oofA1 LEU 367 HD13 -0.13 -0.04 -0.33 -0.04 0.93 0.38 2oofA1 LEU 367 HD23 -0.04 0.01 -0.27 -0.04 0.89 0.54 2oofA1 ARG 368 H -0.03 0.49 -0.14 -0.55 8.46 8.23 2oofA1 ARG 368 HA -0.04 0.10 0.83 -0.75 4.34 4.48 2oofA1 ARG 368 HB2 -0.02 0.10 -0.11 -0.04 1.90 1.83 2oofA1 ARG 368 HB3 -0.02 0.05 -0.06 -0.04 1.80 1.73 2oofA1 ARG 368 HG2 -0.03 0.01 -0.15 -0.04 1.67 1.46 2oofA1 ARG 368 HG3 -0.02 -0.02 -0.30 -0.04 1.67 1.29 2oofA1 ARG 368 HD2 -0.01 0.10 -0.07 -0.04 3.22 3.20 2oofA1 ARG 368 HD3 -0.02 -0.01 -0.03 -0.04 3.22 3.12 2oofA1 VAL 369 H -0.03 0.06 0.04 -0.55 8.24 7.76 2oofA1 VAL 369 HA -0.02 0.08 0.25 -0.75 4.13 3.69 2oofA1 VAL 369 HB -0.04 -0.06 0.08 -0.04 2.12 2.07 2oofA1 VAL 369 HG13 -0.07 0.02 -0.20 -0.04 0.97 0.68 2oofA1 VAL 369 HG23 -0.05 -0.02 -0.17 -0.04 0.95 0.67 2oofA1 GLY 370 H 0.02 0.69 0.24 -0.55 8.43 8.83 2oofA1 GLY 370 HA2 0.04 -0.03 0.23 -0.51 4.01 3.74 2oofA1 GLY 370 HA3 0.01 0.16 0.69 -0.51 4.01 4.36 2oofA1 LEU 372 HA 0.02 -0.01 0.37 -0.75 4.35 3.98 2oofA1 LEU 372 HB2 0.00 0.09 0.18 -0.04 1.64 1.88 2oofA1 LEU 372 HB3 -0.01 -0.14 0.05 -0.04 1.64 1.51 2oofA1 LEU 372 HG 0.01 0.07 0.25 -0.04 1.64 1.92 2oofA1 LEU 372 HD13 -0.00 -0.03 -0.00 -0.04 0.93 0.86 2oofA1 LEU 372 HD23 0.00 -0.02 0.08 -0.04 0.89 0.91 2oofA1 ALA 373 H 0.03 0.71 0.12 -0.55 8.40 8.71 2oofA1 ALA 373 HA 0.14 0.19 0.54 -0.75 4.34 4.45 2oofA1 ALA 373 HB3 0.12 -0.04 -0.30 -0.04 1.41 1.14 2oofA1 ASP 374 H 0.03 0.64 0.01 -0.55 8.40 8.53 2oofA1 ASP 374 HA -0.23 0.37 1.04 -0.75 4.63 5.05 2oofA1 ASP 374 HB2 -0.03 0.06 0.22 -0.04 2.71 2.92 2oofA1 ASP 374 HB3 -0.07 -0.00 0.13 -0.04 2.70 2.72 2oofA1 PHE 375 H -0.68 0.47 0.22 -0.55 8.34 7.80 2oofA1 PHE 375 HA -0.11 0.11 0.79 -0.75 4.62 4.66 2oofA1 PHE 375 HB2 -0.18 0.08 -0.04 -0.04 3.15 2.96 2oofA1 PHE 375 HB3 -0.16 0.04 -0.26 -0.04 3.06 2.64 2oofA1 PHE 375 HD2 -0.33 0.01 -0.46 -0.04 7.28 6.45 2oofA1 PHE 375 HE2 -1.01 -0.04 -0.25 -0.04 7.38 6.04 2oofA1 PHE 375 HZ -2.62 -0.01 -0.22 -0.04 7.32 4.43 2oofA1 LEU 376 H 0.10 0.78 0.30 -0.55 8.37 9.00 2oofA1 LEU 376 HA -0.26 0.18 1.10 -0.75 4.35 4.61 2oofA1 LEU 376 HB2 -0.18 -0.03 -0.02 -0.04 1.64 1.37 2oofA1 LEU 376 HB3 -0.79 0.00 0.02 -0.04 1.64 0.82 2oofA1 LEU 376 HG -0.07 -0.09 -0.49 -0.04 1.64 0.95 2oofA1 LEU 376 HD13 0.09 0.03 0.02 -0.04 0.93 1.04 2oofA1 LEU 376 HD23 -0.27 0.02 -0.04 -0.04 0.89 0.56 2oofA1 VAL 377 H -0.27 0.61 0.36 -0.55 8.24 8.38 2oofA1 VAL 377 HA -0.00 0.35 1.01 -0.75 4.13 4.74 2oofA1 VAL 377 HB -0.04 -0.17 0.14 -0.04 2.12 2.02 2oofA1 VAL 377 HG13 0.06 0.04 -0.18 -0.04 0.97 0.85 2oofA1 VAL 377 HG23 0.02 -0.00 -0.17 -0.04 0.95 0.75 2oofA1 TRP 378 H 0.27 0.68 0.24 -0.55 7.97 8.61 2oofA1 TRP 378 HA -0.00 0.18 1.01 -0.75 4.62 5.05 2oofA1 TRP 378 HB2 -0.03 0.09 0.03 -0.04 3.23 3.28 2oofA1 TRP 378 HB3 -0.01 -0.20 0.15 -0.04 3.23 3.13 2oofA1 TRP 378 HD1 -0.04 0.09 -0.23 -0.04 7.22 7.01 2oofA1 TRP 378 HE1 -0.03 0.06 -0.12 -0.04 10.20 10.07 2oofA1 TRP 378 HE3 -0.01 -0.02 -0.14 -0.04 7.59 7.38 2oofA1 TRP 378 HZ2 -0.02 0.05 -0.03 -0.04 7.44 7.40 2oofA1 TRP 378 HZ3 -0.01 -0.04 -0.04 -0.04 7.13 7.00 2oofA1 TRP 378 HH2 -0.01 0.40 0.05 -0.04 7.19 7.59 2oofA1 ASN 379 H 0.29 0.38 0.28 -0.55 8.53 8.94 2oofA1 ASN 379 HA 0.11 0.21 0.89 -0.75 4.76 5.21 2oofA1 ASN 379 HB2 0.07 -0.05 0.12 -0.04 2.88 2.98 2oofA1 ASN 379 HB3 0.08 0.02 -0.05 -0.04 2.79 2.80 2oofA1 ASN 379 HD21 0.08 0.04 -0.00 -0.04 7.03 7.11 2oofA1 ASN 379 HD22 0.06 -0.02 -0.07 -0.04 7.74 7.67 2oofA1 CYS 380 H 0.21 0.04 0.02 -0.55 8.50 8.22 2oofA1 CYS 380 HA 0.04 0.12 0.72 -0.75 4.58 4.70 2oofA1 CYS 380 HB2 -0.04 -0.08 0.06 -0.04 2.97 2.86 2oofA1 CYS 380 HB3 0.02 0.05 0.04 -0.04 2.97 3.04 2oofA1 GLY 381 H -0.00 0.07 0.14 -0.55 8.43 8.10 2oofA1 GLY 381 HA2 0.01 0.16 0.37 -0.51 4.01 4.04 2oofA1 GLY 381 HA3 0.01 -0.02 0.33 -0.51 4.01 3.82 2oofA1 HIS 382 H -0.01 0.06 0.04 -0.55 8.41 7.96 2oofA1 HIS 382 HA -0.18 0.36 0.96 -0.75 4.63 5.01 2oofA1 HIS 382 HB2 -0.11 0.05 -0.08 -0.04 3.26 3.08 2oofA1 HIS 382 HB3 -0.15 -0.09 0.08 -0.04 3.20 2.99 2oofA1 HIS 382 HD2 -0.09 0.06 0.01 -0.04 6.97 6.91 2oofA1 HIS 382 HE1 -0.13 0.02 0.01 -0.04 7.75 7.60 2oofA1 PRO 383 HA -0.43 0.12 0.38 -0.51 4.44 4.00 2oofA1 PRO 383 HB2 -0.75 0.10 -0.00 -0.04 2.28 1.59 2oofA1 PRO 383 HB3 -0.46 0.13 0.09 -0.04 2.02 1.74 2oofA1 PRO 383 HG2 -1.98 -0.06 0.05 -0.04 2.03 0.00 2oofA1 PRO 383 HG3 -1.02 0.09 0.08 -0.04 2.03 1.13 2oofA1 PRO 383 HD2 -1.73 0.06 0.25 -0.04 3.68 2.21 2oofA1 PRO 383 HD3 -0.59 0.27 0.17 -0.04 3.65 3.45 2oofA1 ALA 384 H 0.32 0.07 -0.38 -0.55 8.40 7.87 2oofA1 ALA 384 HA 0.12 0.10 0.33 -0.75 4.34 4.14 2oofA1 ALA 384 HB3 0.04 0.00 0.03 -0.04 1.41 1.44 2oofA1 GLU 385 H -0.08 0.45 -0.32 -0.55 8.60 8.10 2oofA1 GLU 385 HA -0.00 -0.01 0.45 -0.75 4.29 3.97 2oofA1 GLU 385 HB2 -0.16 0.16 0.06 -0.04 2.09 2.12 2oofA1 GLU 385 HB3 -0.06 -0.00 0.06 -0.04 1.99 1.95 2oofA1 GLU 385 HG2 -0.07 -0.01 0.05 -0.04 2.34 2.27 2oofA1 GLU 385 HG3 -0.06 -0.03 0.10 -0.04 2.34 2.31 2oofA1 LEU 386 H -0.23 0.38 -0.29 -0.55 8.37 7.68 2oofA1 LEU 386 HA -0.28 0.06 0.37 -0.75 4.35 3.75 2oofA1 LEU 386 HB2 -0.19 0.11 0.05 -0.04 1.64 1.56 2oofA1 LEU 386 HB3 -0.26 0.03 0.02 -0.04 1.64 1.39 2oofA1 LEU 386 HG -0.58 -0.08 0.06 -0.04 1.64 1.01 2oofA1 LEU 386 HD13 -0.54 0.01 -0.03 -0.04 0.93 0.33 2oofA1 LEU 386 HD23 -1.51 -0.01 -0.06 -0.04 0.89 -0.73 2oofA1 SER 387 H -0.02 0.17 -0.34 -0.55 8.46 7.73 2oofA1 SER 387 HA -0.02 0.29 0.73 -0.75 4.49 4.74 2oofA1 SER 387 HB2 0.06 -0.04 0.08 -0.04 3.95 4.01 2oofA1 SER 387 HB3 0.02 0.00 0.04 -0.04 3.93 3.96 2oofA1 TYR 388 H 0.10 0.07 -0.20 -0.55 8.29 7.70 2oofA1 TYR 388 HA -0.04 0.12 0.62 -0.75 4.56 4.50 2oofA1 TYR 388 HB2 -0.04 0.03 0.09 -0.04 3.06 3.09 2oofA1 TYR 388 HB3 -0.05 -0.10 0.22 -0.04 2.98 3.00 2oofA1 TYR 388 HD2 -0.03 0.01 -0.06 -0.04 7.15 7.03 2oofA1 TYR 388 HE2 -0.02 -0.02 -0.03 -0.04 6.85 6.73 2oofA1 LEU 389 H 0.14 0.25 0.17 -0.55 8.37 8.39 2oofA1 LEU 389 HA -0.06 0.04 0.66 -0.75 4.35 4.23 2oofA1 LEU 389 HB2 0.13 -0.09 0.10 -0.04 1.64 1.74 2oofA1 LEU 389 HB3 0.04 0.03 0.13 -0.04 1.64 1.80 2oofA1 LEU 389 HG 0.01 0.07 -0.27 -0.04 1.64 1.42 2oofA1 LEU 389 HD13 0.02 -0.01 0.02 -0.04 0.93 0.91 2oofA1 LEU 389 HD23 0.04 -0.02 -0.06 -0.04 0.89 0.81 2oofA1 ILE 390 H -0.07 0.14 0.17 -0.55 8.25 7.94 2oofA1 ILE 390 HA -0.02 0.25 0.99 -0.75 4.18 4.64 2oofA1 ILE 390 HB -0.06 -0.05 -0.01 -0.04 1.89 1.72 2oofA1 ILE 390 HG12 -0.10 0.10 -0.24 -0.04 1.49 1.22 2oofA1 ILE 390 HG13 -0.08 0.02 -0.12 -0.04 1.21 1.00 2oofA1 ILE 390 HG23 -0.03 -0.01 -0.06 -0.04 0.93 0.79 2oofA1 ILE 390 HD13 -0.04 0.07 -0.41 -0.04 0.88 0.45 2oofA1 GLY 391 H 0.01 0.17 0.12 -0.55 8.43 8.18 2oofA1 GLY 391 HA2 0.01 0.02 0.28 -0.51 4.01 3.81 2oofA1 GLY 391 HA3 -0.00 0.09 0.44 -0.51 4.01 4.02 2oofA1 VAL 392 H 0.04 0.20 -0.18 -0.55 8.24 7.75 2oofA1 VAL 392 HA 0.03 0.16 0.95 -0.75 4.13 4.52 2oofA1 VAL 392 HB 0.05 -0.01 -0.10 -0.04 2.12 2.02 2oofA1 VAL 392 HG13 0.04 0.05 -0.14 -0.04 0.97 0.88 2oofA1 VAL 392 HG23 0.02 0.02 -0.25 -0.04 0.95 0.70 2oofA1 ASP 393 H 0.03 0.11 0.10 -0.55 8.40 8.10 2oofA1 ASP 393 HA 0.06 0.14 0.49 -0.75 4.63 4.57 2oofA1 ASP 393 HB2 0.02 -0.04 0.15 -0.04 2.71 2.80 2oofA1 ASP 393 HB3 0.00 0.04 0.07 -0.04 2.70 2.77 2oofA1 GLN 394 H 0.15 0.18 0.25 -0.55 8.47 8.50 2oofA1 GLN 394 HA 0.12 0.19 0.81 -0.75 4.36 4.73 2oofA1 GLN 394 HB2 0.56 0.09 0.02 -0.04 2.15 2.78 2oofA1 GLN 394 HB3 0.35 -0.22 0.16 -0.04 2.02 2.27 2oofA1 GLN 394 HG2 0.12 -0.02 -0.15 -0.04 2.40 2.30 2oofA1 GLN 394 HG3 0.14 0.17 -0.71 -0.04 2.39 1.95 2oofA1 GLN 394 HE21 0.01 -0.03 -0.05 -0.04 6.97 6.86 2oofA1 GLN 394 HE22 0.06 -0.03 -0.07 -0.04 7.69 7.61 2oofA1 LEU 395 H -0.05 0.08 0.11 -0.55 8.37 7.96 2oofA1 LEU 395 HA -0.40 0.18 0.79 -0.75 4.35 4.16 2oofA1 LEU 395 HB2 -0.22 -0.00 0.07 -0.04 1.64 1.45 2oofA1 LEU 395 HB3 -0.35 -0.03 -0.12 -0.04 1.64 1.09 2oofA1 LEU 395 HG -0.56 -0.05 -0.07 -0.04 1.64 0.91 2oofA1 LEU 395 HD13 -0.29 -0.00 -0.13 -0.04 0.93 0.46 2oofA1 LEU 395 HD23 -1.56 0.03 -0.11 -0.04 0.89 -0.79 2oofA1 VAL 396 H -0.17 0.77 0.41 -0.55 8.24 8.70 2oofA1 VAL 396 HA -0.02 0.13 0.77 -0.75 4.13 4.25 2oofA1 VAL 396 HB -0.00 0.09 -0.10 -0.04 2.12 2.08 2oofA1 VAL 396 HG13 0.04 -0.02 -0.11 -0.04 0.97 0.85 2oofA1 VAL 396 HG23 0.04 -0.01 -0.21 -0.04 0.95 0.73 2oofA1 SER 397 H -0.18 0.31 0.27 -0.55 8.46 8.31 2oofA1 SER 397 HA -0.05 0.05 0.60 -0.75 4.49 4.34 2oofA1 SER 397 HB2 0.10 0.14 -0.14 -0.04 3.95 4.01 2oofA1 SER 397 HB3 0.01 -0.03 -0.00 -0.04 3.93 3.87 2oofA1 ARG 398 H -0.12 0.08 0.14 -0.55 8.46 8.00 2oofA1 ARG 398 HA -0.29 0.25 0.99 -0.75 4.34 4.54 2oofA1 ARG 398 HB2 -0.23 0.02 -0.08 -0.04 1.90 1.57 2oofA1 ARG 398 HB3 -0.16 -0.14 0.14 -0.04 1.80 1.59 2oofA1 ARG 398 HG2 -0.16 0.01 -0.22 -0.04 1.67 1.25 2oofA1 ARG 398 HG3 -0.20 0.06 -0.07 -0.04 1.67 1.41 2oofA1 ARG 398 HD2 -0.16 0.05 -0.06 -0.04 3.22 3.02 2oofA1 ARG 398 HD3 -0.13 -0.08 -0.11 -0.04 3.22 2.86 2oofA1 VAL 399 H -0.49 0.71 0.25 -0.55 8.24 8.16 2oofA1 VAL 399 HA -0.27 0.37 1.02 -0.75 4.13 4.50 2oofA1 VAL 399 HB -1.83 -0.04 -0.02 -0.04 2.12 0.19 2oofA1 VAL 399 HG13 -0.46 -0.00 -0.51 -0.04 0.97 -0.04 2oofA1 VAL 399 HG23 -0.54 -0.03 -0.32 -0.04 0.95 0.02 2oofA1 VAL 400 H -0.18 0.61 0.25 -0.55 8.24 8.38 2oofA1 VAL 400 HA -0.17 0.10 0.96 -0.75 4.13 4.26 2oofA1 VAL 400 HB -0.08 0.02 0.06 -0.04 2.12 2.07 2oofA1 VAL 400 HG13 -0.06 0.00 -0.16 -0.04 0.97 0.71 2oofA1 VAL 400 HG23 -0.12 0.05 -0.18 -0.04 0.95 0.66 2oofA1 ASN 401 H -0.09 0.19 -0.06 -0.55 8.53 8.02 2oofA1 ASN 401 HA -0.03 0.10 0.33 -0.75 4.76 4.41 2oofA1 ASN 401 HB2 -0.03 0.00 -0.17 -0.04 2.88 2.64 2oofA1 ASN 401 HB3 -0.03 0.09 0.19 -0.04 2.79 3.00 2oofA1 ASN 401 HD21 -0.01 -0.00 0.02 -0.04 7.03 7.00 2oofA1 ASN 401 HD22 -0.01 -0.01 0.06 -0.04 7.74 7.74 2oofA1 GLY 402 H -0.12 0.61 -0.26 -0.55 8.43 8.12 2oofA1 GLY 402 HA2 0.04 -0.00 0.15 -0.51 4.01 3.69 2oofA1 GLY 402 HA3 0.07 -0.06 0.40 -0.51 4.01 3.92 2oofA1 GLU 403 H -0.05 0.52 -0.48 -0.55 8.60 8.05 2oofA1 GLU 403 HA 0.10 0.14 1.05 -0.75 4.29 4.82 2oofA1 GLU 403 HB2 -0.01 0.15 0.05 -0.04 2.09 2.24 2oofA1 GLU 403 HB3 0.02 0.10 -0.02 -0.04 1.99 2.04 2oofA1 GLU 403 HG2 0.04 -0.04 -0.03 -0.04 2.34 2.27 2oofA1 GLU 403 HG3 0.02 0.03 -0.18 -0.04 2.34 2.17 2oofA1 GLU 404 H 0.10 0.10 0.15 -0.55 8.60 8.41 2oofA1 GLU 404 HA 0.00 0.06 0.48 -0.75 4.29 4.08 2oofA1 GLU 404 HB2 0.16 0.00 0.10 -0.04 2.09 2.31 2oofA1 GLU 404 HB3 0.08 0.04 0.15 -0.04 1.99 2.21 2oofA1 GLU 404 HG2 0.08 0.03 -0.01 -0.04 2.34 2.40 2oofA1 GLU 404 HG3 0.04 -0.05 -0.20 -0.04 2.34 2.10 2oofA1 THR 405 H -0.06 0.40 0.45 -0.55 8.28 8.51 2oofA1 THR 405 HA -0.02 0.25 1.04 -0.75 4.39 4.90 2oofA1 THR 405 HB -0.05 -0.01 0.14 -0.04 4.32 4.35 2oofA1 THR 405 HG23 -0.07 0.05 -0.03 -0.04 1.22 1.13 2oofA1 LEU 406 H -0.05 -0.03 0.19 -0.55 8.37 7.93 2oofA1 LEU 406 HA -0.15 0.11 0.37 -0.75 4.35 3.93 2oofA1 LEU 406 HB2 -0.06 -0.15 0.13 -0.04 1.64 1.52 2oofA1 LEU 406 HB3 -0.08 0.04 -0.07 -0.04 1.64 1.49 2oofA1 LEU 406 HG -0.14 0.03 -0.03 -0.04 1.64 1.46 2oofA1 LEU 406 HD13 -0.14 0.01 -0.05 -0.04 0.93 0.70 2oofA1 LEU 406 HD23 -0.12 -0.02 -0.39 -0.04 0.89 0.33 2oofA1 HIS 407 H 0.04 0.16 -0.67 -0.55 8.41 7.40 2oofA1 HIS 407 HA -0.01 0.15 0.11 -0.75 4.63 4.13 2oofA1 HIS 407 HB2 -0.00 -0.06 -0.41 -0.04 3.26 2.76 2oofA1 HIS 407 HB3 0.00 -0.04 -0.01 -0.04 3.20 3.11 2oofA1 HIS 407 HD2 -0.00 -0.06 -0.02 -0.04 6.97 6.84 2oofA1 HIS 407 HE1 -0.01 -0.06 0.03 -0.04 7.75 7.68