============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. HIS 3 0.900 41.330 49.806 49.424 -99.200 -91.000 HIS 4 0.900 38.045 48.045 48.146 -99.200 -91.000 HIS 5 0.900 38.300 48.038 52.844 -99.200 -91.000 HIS 6 0.900 40.361 57.758 51.993 -99.200 -91.000 HIS 7 0.900 39.035 58.359 47.568 -99.200 -91.000 HIS 8 0.900 32.719 53.959 51.985 -99.200 -91.000 TYR 9 0.840 34.800 61.452 48.330 -99.200 -91.000 TYR 13 0.840 26.878 49.926 39.846 -99.200 -91.000 PHE 16 1.000 32.391 39.465 43.281 -99.200 -91.000 PHE 20 1.000 40.113 43.352 40.525 -99.200 -91.000 TYR 22 0.840 49.235 45.978 34.164 -99.200 -91.000 TRP 27 1.040 45.832 35.584 34.103 -99.200 -91.000 TRP6 27 1.020 45.674 34.346 36.112 -99.200 -91.000 TYR 29 0.840 48.274 41.399 37.347 -99.200 -91.000 TYR 36 0.840 41.740 39.152 42.842 -99.200 -91.000 PHE 39 1.000 37.410 31.652 32.990 -99.200 -91.000 HIS 50 0.900 40.686 43.151 32.238 -99.200 -91.000 HIS 52 0.900 44.710 41.846 21.519 -99.200 -91.000 HIS 68 0.900 32.540 64.675 20.273 -99.200 -91.000 PHE 73 1.000 31.377 68.959 11.600 -99.200 -91.000 TRP 74 1.040 29.340 62.648 6.327 -99.200 -91.000 TRP6 74 1.020 27.706 60.945 6.360 -99.200 -91.000 PHE 89 1.000 20.376 42.118 9.869 -99.200 -91.000 PHE 94 1.000 21.620 56.104 16.304 -99.200 -91.000 PHE 95 1.000 28.612 52.877 14.428 -99.200 -91.000 TYR 113 0.840 7.601 48.286 9.904 -99.200 -91.000 TYR 122 0.840 0.091 52.227 21.289 -99.200 -91.000 HIS 128 0.900 6.172 37.122 31.830 -99.200 -91.000 PHE 131 1.000 19.191 44.361 32.496 -99.200 -91.000 HIS 132 0.900 15.335 43.061 25.960 -99.200 -91.000 TYR 147 0.840 16.672 44.318 37.824 -99.200 -91.000 PHE 151 1.000 13.487 53.036 39.516 -99.200 -91.000 PHE 158 1.000 7.611 48.677 25.847 -99.200 -91.000 TYR 160 0.840 6.472 42.896 30.234 -99.200 -91.000 PHE 161 1.000 7.754 36.952 24.292 -99.200 -91.000 PHE 163 1.000 14.271 32.975 25.847 -99.200 -91.000 PHE 180 1.000 12.857 45.535 21.446 -99.200 -91.000 PHE 197 1.000 10.193 31.769 22.022 -99.200 -91.000 TYR 208 0.840 -0.420 38.113 14.200 -99.200 -91.000 PHE 214 1.000 16.642 37.148 16.842 -99.200 -91.000 PHE 227 1.000 26.518 40.462 15.962 -99.200 -91.000 TYR 229 0.840 22.179 37.223 12.528 -99.200 -91.000 TYR 232 0.840 19.665 30.061 18.678 -99.200 -91.000 HIS 268 0.900 17.607 57.846 18.939 -99.200 -91.000 PHE 272 1.000 29.907 62.111 25.047 -99.200 -91.000 PHE 294 1.000 39.392 35.568 17.927 -99.200 -91.000 TYR 304 0.840 39.161 21.613 27.679 -99.200 -91.000 TYR 314 0.840 32.429 18.764 42.481 -99.200 -91.000 PHE 329 1.000 26.708 26.954 41.857 -99.200 -91.000 PHE 343 1.000 37.132 39.257 45.647 -99.200 -91.000 PHE 359 1.000 33.333 29.251 35.116 -99.200 -91.000 TYR 367 0.840 42.020 24.919 23.937 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ordA1 LYS -7 HA -0.15 -0.03 0.16 -0.75 4.32 3.54 2ordA1 ILE -6 H -0.07 0.17 0.05 -0.55 8.25 7.85 2ordA1 ILE -6 HA -0.41 0.07 0.63 -0.75 4.18 3.73 2ordA1 ILE -6 HB -0.10 0.00 0.17 -0.04 1.89 1.91 2ordA1 ILE -6 HG12 -0.38 0.04 -0.04 -0.04 1.49 1.07 2ordA1 ILE -6 HG13 -0.10 -0.02 0.02 -0.04 1.21 1.07 2ordA1 ILE -6 HG23 -0.30 -0.01 -0.09 -0.04 0.93 0.49 2ordA1 ILE -6 HD13 -0.07 0.00 0.00 -0.04 0.88 0.77 2ordA1 HIS -5 H 0.12 0.32 0.24 -0.55 8.41 8.55 2ordA1 HIS -5 HA -0.00 0.11 0.70 -0.75 4.63 4.69 2ordA1 HIS -5 HB2 -0.05 0.17 -0.44 -0.04 3.26 2.90 2ordA1 HIS -5 HB3 -0.01 0.02 -0.08 -0.04 3.20 3.09 2ordA1 HIS -5 HD2 -0.04 0.06 0.02 -0.04 6.97 6.97 2ordA1 HIS -5 HE1 -1.29 0.09 -0.03 -0.04 7.75 6.47 2ordA1 HIS -4 H -0.49 0.19 0.08 -0.55 8.41 7.64 2ordA1 HIS -4 HA 0.07 0.07 0.31 -0.75 4.63 4.33 2ordA1 HIS -4 HB2 -0.05 0.07 0.02 -0.04 3.26 3.26 2ordA1 HIS -4 HB3 -0.17 0.05 0.02 -0.04 3.20 3.07 2ordA1 HIS -4 HD2 -0.17 0.06 -0.20 -0.04 6.97 6.62 2ordA1 HIS -4 HE1 -0.31 -0.03 -0.13 -0.04 7.75 7.24 2ordA1 HIS -3 H 0.09 0.06 -0.32 -0.55 8.41 7.71 2ordA1 HIS -3 HA 0.15 0.15 0.54 -0.75 4.63 4.72 2ordA1 HIS -3 HB2 0.15 -0.02 0.03 -0.04 3.26 3.39 2ordA1 HIS -3 HB3 0.10 0.06 0.08 -0.04 3.20 3.40 2ordA1 HIS -3 HD2 0.12 0.05 -0.12 -0.04 6.97 6.98 2ordA1 HIS -3 HE1 0.14 0.03 -0.00 -0.04 7.75 7.86 2ordA1 HIS -2 H 0.38 0.27 -0.28 -0.55 8.41 8.24 2ordA1 HIS -2 HA 0.12 0.17 0.72 -0.75 4.63 4.88 2ordA1 HIS -2 HB2 0.16 -0.07 -0.08 -0.04 3.26 3.23 2ordA1 HIS -2 HB3 0.27 0.05 0.15 -0.04 3.20 3.64 2ordA1 HIS -2 HD2 0.07 -0.03 0.01 -0.04 6.97 6.97 2ordA1 HIS -2 HE1 0.15 -0.04 -0.04 -0.04 7.75 7.78 2ordA1 HIS -1 H 0.35 0.28 0.19 -0.55 8.41 8.69 2ordA1 HIS -1 HA 0.04 0.25 0.85 -0.75 4.63 5.01 2ordA1 HIS -1 HB2 0.18 -0.05 -0.00 -0.04 3.26 3.36 2ordA1 HIS -1 HB3 0.20 0.01 0.01 -0.04 3.20 3.39 2ordA1 HIS -1 HD2 0.12 0.00 -0.00 -0.04 6.97 7.05 2ordA1 HIS -1 HE1 0.31 0.02 -0.11 -0.04 7.75 7.92 2ordA1 HIS 0 H 0.18 0.16 -0.15 -0.55 8.41 8.05 2ordA1 HIS 0 HA 0.10 -0.01 0.32 -0.75 4.63 4.29 2ordA1 HIS 0 HB2 0.05 -0.02 0.11 -0.04 3.26 3.36 2ordA1 HIS 0 HB3 0.10 0.11 0.15 -0.04 3.20 3.52 2ordA1 HIS 0 HD2 0.10 0.02 -0.33 -0.04 6.97 6.71 2ordA1 HIS 0 HE1 -0.04 -0.03 -0.03 -0.04 7.75 7.60 2ordA1 TYR 2 HA -0.04 -0.08 0.30 -0.75 4.56 3.99 2ordA1 TYR 2 HB2 0.01 0.06 -0.01 -0.04 3.06 3.08 2ordA1 TYR 2 HB3 0.00 -0.08 0.10 -0.04 2.98 2.96 2ordA1 TYR 2 HD2 -0.12 0.01 0.10 -0.04 7.15 7.11 2ordA1 TYR 2 HE2 -0.44 -0.01 0.04 -0.04 6.85 6.40 2ordA1 LEU 3 H 0.07 0.64 0.17 -0.55 8.37 8.71 2ordA1 LEU 3 HA 0.10 0.11 0.65 -0.75 4.35 4.46 2ordA1 LEU 3 HB2 0.12 0.15 0.08 -0.04 1.64 1.95 2ordA1 LEU 3 HB3 0.11 -0.10 0.09 -0.04 1.64 1.70 2ordA1 LEU 3 HG 0.12 -0.09 -0.05 -0.04 1.64 1.58 2ordA1 LEU 3 HD13 0.10 0.00 -0.04 -0.04 0.93 0.95 2ordA1 LEU 3 HD23 0.16 -0.01 -0.24 -0.04 0.89 0.76 2ordA1 ASN 5 HA 0.03 -0.06 0.07 -0.75 4.76 4.04 2ordA1 ASN 5 HB2 0.02 0.07 0.26 -0.04 2.88 3.19 2ordA1 ASN 5 HB3 0.00 -0.02 0.20 -0.04 2.79 2.93 2ordA1 ASN 5 HD21 -0.00 -0.03 0.01 -0.04 7.03 6.96 2ordA1 ASN 5 HD22 0.00 0.01 0.05 -0.04 7.74 7.76 2ordA1 THR 6 H -0.07 0.09 0.13 -0.55 8.28 7.88 2ordA1 THR 6 HA -0.15 0.22 0.73 -0.75 4.39 4.44 2ordA1 THR 6 HB -0.55 -0.05 0.10 -0.04 4.32 3.78 2ordA1 THR 6 HG23 -0.12 0.02 -0.01 -0.04 1.22 1.07 2ordA1 TYR 7 H 0.01 0.16 -0.07 -0.55 8.29 7.84 2ordA1 TYR 7 HA -0.02 0.22 0.95 -0.75 4.56 4.95 2ordA1 TYR 7 HB2 -0.02 0.00 -0.08 -0.04 3.06 2.92 2ordA1 TYR 7 HB3 -0.04 0.04 -0.18 -0.04 2.98 2.76 2ordA1 TYR 7 HD2 -0.01 0.02 -0.04 -0.04 7.15 7.07 2ordA1 TYR 7 HE2 -0.00 -0.00 -0.04 -0.04 6.85 6.76 2ordA1 SER 8 H 0.06 0.17 0.08 -0.55 8.46 8.22 2ordA1 SER 8 HA -0.04 0.00 0.78 -0.75 4.49 4.48 2ordA1 SER 8 HB2 -0.04 0.03 0.05 -0.04 3.95 3.95 2ordA1 SER 8 HB3 -0.07 0.02 0.16 -0.04 3.93 4.01 2ordA1 ARG 9 H -0.09 0.29 0.05 -0.55 8.46 8.15 2ordA1 ARG 9 HA -0.17 0.16 0.89 -0.75 4.34 4.48 2ordA1 ARG 9 HB2 -0.12 0.03 -0.05 -0.04 1.90 1.71 2ordA1 ARG 9 HB3 -0.13 0.11 0.05 -0.04 1.80 1.78 2ordA1 ARG 9 HG2 -0.05 -0.03 -0.29 -0.04 1.67 1.26 2ordA1 ARG 9 HG3 0.01 0.05 -0.21 -0.04 1.67 1.48 2ordA1 ARG 9 HD2 -0.07 0.04 -0.03 -0.04 3.22 3.12 2ordA1 ARG 9 HD3 -0.10 -0.01 -0.04 -0.04 3.22 3.03 2ordA1 PHE 10 H -0.12 0.10 0.13 -0.55 8.34 7.89 2ordA1 PHE 10 HA -0.44 0.15 0.65 -0.75 4.62 4.23 2ordA1 PHE 10 HB2 -0.42 -0.06 0.06 -0.04 3.15 2.69 2ordA1 PHE 10 HB3 -1.43 0.08 -0.01 -0.04 3.06 1.65 2ordA1 PHE 10 HD2 -0.39 -0.01 0.05 -0.04 7.28 6.89 2ordA1 PHE 10 HE2 -0.02 0.02 -0.13 -0.04 7.38 7.21 2ordA1 PHE 10 HZ 0.02 0.03 0.02 -0.04 7.32 7.34 2ordA1 PRO 11 HA -0.47 0.11 0.47 -0.51 4.44 4.04 2ordA1 PRO 11 HB2 0.15 -0.00 0.17 -0.04 2.28 2.56 2ordA1 PRO 11 HB3 0.03 0.05 0.06 -0.04 2.02 2.12 2ordA1 PRO 11 HG2 0.17 0.04 0.10 -0.04 2.03 2.30 2ordA1 PRO 11 HG3 0.06 0.05 0.08 -0.04 2.03 2.17 2ordA1 PRO 11 HD2 -0.74 0.09 0.11 -0.04 3.68 3.10 2ordA1 PRO 11 HD3 -0.23 0.16 0.20 -0.04 3.65 3.74 2ordA1 ALA 12 H -0.54 0.58 0.05 -0.55 8.40 7.94 2ordA1 ALA 12 HA -0.22 0.10 0.71 -0.75 4.34 4.18 2ordA1 ALA 12 HB3 -0.67 0.02 -0.19 -0.04 1.41 0.52 2ordA1 THR 13 H -0.15 0.18 0.13 -0.55 8.28 7.90 2ordA1 THR 13 HA -0.19 0.18 0.85 -0.75 4.39 4.49 2ordA1 THR 13 HB -0.01 -0.06 0.23 -0.04 4.32 4.43 2ordA1 THR 13 HG23 0.01 0.07 -0.09 -0.04 1.22 1.16 2ordA1 PHE 14 H -0.03 0.22 0.06 -0.55 8.34 8.04 2ordA1 PHE 14 HA 0.03 0.19 0.83 -0.75 4.62 4.92 2ordA1 PHE 14 HB2 -0.05 0.00 0.03 -0.04 3.15 3.09 2ordA1 PHE 14 HB3 -0.04 0.01 -0.04 -0.04 3.06 2.95 2ordA1 PHE 14 HD2 -0.05 0.05 -0.37 -0.04 7.28 6.87 2ordA1 PHE 14 HE2 -0.45 0.02 -0.18 -0.04 7.38 6.72 2ordA1 PHE 14 HZ -0.86 0.05 -0.18 -0.04 7.32 6.29 2ordA1 VAL 15 H 0.26 0.57 0.33 -0.55 8.24 8.85 2ordA1 VAL 15 HA 0.11 0.22 1.01 -0.75 4.13 4.71 2ordA1 VAL 15 HB 0.09 0.01 0.07 -0.04 2.12 2.24 2ordA1 VAL 15 HG13 0.09 0.00 -0.25 -0.04 0.97 0.78 2ordA1 VAL 15 HG23 0.14 0.03 -0.23 -0.04 0.95 0.84 2ordA1 TYR 16 H 0.21 0.25 0.25 -0.55 8.29 8.44 2ordA1 TYR 16 HA -0.00 0.12 0.67 -0.75 4.56 4.60 2ordA1 TYR 16 HB2 -0.03 0.11 -0.26 -0.04 3.06 2.84 2ordA1 TYR 16 HB3 -0.03 -0.04 -0.03 -0.04 2.98 2.84 2ordA1 TYR 16 HD2 -0.22 -0.01 -0.13 -0.04 7.15 6.75 2ordA1 TYR 16 HE2 -0.12 -0.01 -0.09 -0.04 6.85 6.58 2ordA1 GLY 17 H -0.49 0.31 0.17 -0.55 8.43 7.86 2ordA1 GLY 17 HA2 0.07 0.15 0.74 -0.51 4.01 4.46 2ordA1 GLY 17 HA3 -0.43 -0.03 0.39 -0.51 4.01 3.42 2ordA1 LYS 18 H 0.22 0.54 0.21 -0.55 8.42 8.83 2ordA1 LYS 18 HA 0.04 0.32 0.44 -0.75 4.32 4.36 2ordA1 LYS 18 HB2 0.18 -0.06 0.05 -0.04 1.87 2.00 2ordA1 LYS 18 HB3 0.07 0.01 0.03 -0.04 1.79 1.86 2ordA1 LYS 18 HG2 -0.39 -0.06 -0.64 -0.04 1.46 0.34 2ordA1 LYS 18 HG3 0.08 -0.04 -0.08 -0.04 1.46 1.38 2ordA1 LYS 18 HD2 -0.02 -0.06 0.06 -0.04 1.69 1.63 2ordA1 LYS 18 HD3 -0.08 0.16 0.16 -0.04 1.68 1.88 2ordA1 LYS 18 HE2 -0.04 -0.06 -0.00 -0.04 2.99 2.84 2ordA1 LYS 18 HE3 -0.10 -0.01 0.06 -0.04 2.99 2.90 2ordA1 GLY 19 H 0.10 0.58 0.13 -0.55 8.43 8.70 2ordA1 GLY 19 HA2 0.08 0.13 0.40 -0.51 4.01 4.11 2ordA1 GLY 19 HA3 0.15 0.03 0.48 -0.51 4.01 4.16 2ordA1 SER 20 H 0.19 0.17 0.26 -0.55 8.46 8.53 2ordA1 SER 20 HA -0.13 0.15 0.68 -0.75 4.49 4.44 2ordA1 SER 20 HB2 -0.28 0.01 0.12 -0.04 3.95 3.76 2ordA1 SER 20 HB3 -0.27 0.03 0.21 -0.04 3.93 3.86 2ordA1 TRP 21 H 0.29 0.47 -0.25 -0.55 7.97 7.94 2ordA1 TRP 21 HA -0.07 0.38 1.17 -0.75 4.62 5.35 2ordA1 TRP 21 HB2 0.04 0.06 0.11 -0.04 3.23 3.39 2ordA1 TRP 21 HB3 -0.27 0.01 -0.02 -0.04 3.23 2.91 2ordA1 TRP 21 HD1 0.03 -0.08 0.03 -0.04 7.22 7.16 2ordA1 TRP 21 HE1 0.02 -0.06 -0.02 -0.04 10.20 10.10 2ordA1 TRP 21 HE3 -0.21 -0.01 -0.31 -0.04 7.59 7.02 2ordA1 TRP 21 HZ2 -0.02 -0.04 -0.03 -0.04 7.44 7.31 2ordA1 TRP 21 HZ3 -0.14 0.12 -0.20 -0.04 7.13 6.88 2ordA1 TRP 21 HH2 -0.07 0.04 -0.03 -0.04 7.19 7.09 2ordA1 ILE 22 H -0.07 0.60 0.42 -0.55 8.25 8.65 2ordA1 ILE 22 HA -0.08 0.17 1.03 -0.75 4.18 4.56 2ordA1 ILE 22 HB -0.42 -0.03 -0.20 -0.04 1.89 1.20 2ordA1 ILE 22 HG12 -0.85 0.01 -0.06 -0.04 1.49 0.54 2ordA1 ILE 22 HG13 -0.44 0.10 0.02 -0.04 1.21 0.85 2ordA1 ILE 22 HG23 -0.80 0.01 -0.09 -0.04 0.93 0.02 2ordA1 ILE 22 HD13 -0.48 -0.02 -0.12 -0.04 0.88 0.22 2ordA1 TYR 23 H 0.20 0.61 0.41 -0.55 8.29 8.96 2ordA1 TYR 23 HA 0.25 0.42 1.11 -0.75 4.56 5.58 2ordA1 TYR 23 HB2 0.19 -0.06 0.08 -0.04 3.06 3.22 2ordA1 TYR 23 HB3 0.15 0.03 -0.09 -0.04 2.98 3.02 2ordA1 TYR 23 HD2 0.15 0.14 -0.25 -0.04 7.15 7.15 2ordA1 TYR 23 HE2 0.11 0.00 -0.15 -0.04 6.85 6.77 2ordA1 ASP 24 H 0.45 0.47 0.25 -0.55 8.40 9.03 2ordA1 ASP 24 HA 0.38 0.28 0.90 -0.75 4.63 5.44 2ordA1 ASP 24 HB2 0.17 -0.02 0.28 -0.04 2.71 3.10 2ordA1 ASP 24 HB3 0.31 0.06 0.09 -0.04 2.70 3.12 2ordA1 GLU 25 H 0.16 0.28 0.27 -0.55 8.60 8.76 2ordA1 GLU 25 HA 0.11 0.12 0.39 -0.75 4.29 4.15 2ordA1 GLU 25 HB2 0.09 0.07 0.12 -0.04 2.09 2.33 2ordA1 GLU 25 HB3 0.12 0.02 0.15 -0.04 1.99 2.25 2ordA1 GLU 25 HG2 0.09 0.05 -0.32 -0.04 2.34 2.12 2ordA1 GLU 25 HG3 0.14 0.07 -0.02 -0.04 2.34 2.49 2ordA1 LYS 26 H 0.15 -0.03 -0.30 -0.55 8.42 7.69 2ordA1 LYS 26 HA 0.06 0.24 0.78 -0.75 4.32 4.65 2ordA1 LYS 26 HB2 0.12 -0.09 0.04 -0.04 1.87 1.90 2ordA1 LYS 26 HB3 0.07 0.06 0.12 -0.04 1.79 1.99 2ordA1 LYS 26 HG2 0.05 0.07 0.00 -0.04 1.46 1.54 2ordA1 LYS 26 HG3 0.09 -0.09 -0.09 -0.04 1.46 1.33 2ordA1 GLY 27 H 0.16 0.45 -0.31 -0.55 8.43 8.19 2ordA1 GLY 27 HA2 0.18 0.05 0.22 -0.51 4.01 3.94 2ordA1 GLY 27 HA3 0.09 0.14 0.57 -0.51 4.01 4.30 2ordA1 ASN 28 H 0.19 -0.08 -0.19 -0.55 8.53 7.90 2ordA1 ASN 28 HA 0.06 0.14 0.60 -0.75 4.76 4.80 2ordA1 ASN 28 HB2 0.25 -0.14 0.08 -0.04 2.88 3.02 2ordA1 ASN 28 HB3 -0.07 0.15 -0.02 -0.04 2.79 2.80 2ordA1 ASN 28 HD21 0.08 0.05 -0.02 -0.04 7.03 7.11 2ordA1 ASN 28 HD22 0.16 -0.09 0.01 -0.04 7.74 7.78 2ordA1 ALA 29 H -0.04 0.17 0.20 -0.55 8.40 8.19 2ordA1 ALA 29 HA -0.29 0.16 0.71 -0.75 4.34 4.18 2ordA1 ALA 29 HB3 -0.19 0.00 0.04 -0.04 1.41 1.23 2ordA1 TYR 30 H 0.10 0.64 0.42 -0.55 8.29 8.91 2ordA1 TYR 30 HA -0.03 0.28 0.93 -0.75 4.56 4.98 2ordA1 TYR 30 HB2 -0.25 -0.03 0.09 -0.04 3.06 2.83 2ordA1 TYR 30 HB3 -0.13 -0.02 -0.19 -0.04 2.98 2.60 2ordA1 TYR 30 HD2 -0.03 0.06 -0.15 -0.04 7.15 6.99 2ordA1 TYR 30 HE2 -0.40 0.04 -0.06 -0.04 6.85 6.39 2ordA1 LEU 31 H -0.22 0.81 0.35 -0.55 8.37 8.76 2ordA1 LEU 31 HA -1.27 0.12 0.82 -0.75 4.35 3.27 2ordA1 LEU 31 HB2 -0.99 0.01 0.16 -0.04 1.64 0.77 2ordA1 LEU 31 HB3 -0.45 0.09 0.34 -0.04 1.64 1.59 2ordA1 LEU 31 HG -0.49 -0.05 -0.14 -0.04 1.64 0.91 2ordA1 LEU 31 HD13 -0.91 0.02 0.06 -0.04 0.93 0.06 2ordA1 LEU 31 HD23 -0.41 0.03 -0.01 -0.04 0.89 0.45 2ordA1 ASP 32 H -0.41 0.88 0.40 -0.55 8.40 8.73 2ordA1 ASP 32 HA -0.10 0.04 0.59 -0.75 4.63 4.41 2ordA1 ASP 32 HB2 -0.11 0.06 -0.06 -0.04 2.71 2.56 2ordA1 ASP 32 HB3 -0.09 0.06 0.12 -0.04 2.70 2.75 2ordA1 PHE 33 H 0.01 0.47 0.31 -0.55 8.34 8.59 2ordA1 PHE 33 HA -0.23 0.12 0.74 -0.75 4.62 4.49 2ordA1 PHE 33 HB2 -0.43 0.14 0.15 -0.04 3.15 2.97 2ordA1 PHE 33 HB3 -0.48 -0.05 0.26 -0.04 3.06 2.74 2ordA1 PHE 33 HD2 -0.72 -0.05 -0.23 -0.04 7.28 6.24 2ordA1 PHE 33 HE2 -0.20 -0.02 -0.07 -0.04 7.38 7.05 2ordA1 PHE 33 HZ -0.12 -0.08 -0.25 -0.04 7.32 6.83 2ordA1 THR 34 H -0.05 -0.07 -0.37 -0.55 8.28 7.25 2ordA1 THR 34 HA -0.00 0.31 0.91 -0.75 4.39 4.85 2ordA1 THR 34 HB 0.02 -0.03 -0.02 -0.04 4.32 4.24 2ordA1 THR 34 HG23 0.01 0.03 -0.36 -0.04 1.22 0.86 2ordA1 SER 35 H -0.13 0.18 -0.12 -0.55 8.46 7.84 2ordA1 SER 35 HA -0.20 0.06 0.22 -0.75 4.49 3.82 2ordA1 SER 35 HB2 -0.15 -0.19 -0.02 -0.04 3.95 3.54 2ordA1 SER 35 HB3 -0.19 0.12 -0.18 -0.04 3.93 3.64 2ordA1 GLY 36 H -0.03 0.06 -0.38 -0.55 8.43 7.54 2ordA1 GLY 36 HA2 0.02 0.04 0.17 -0.51 4.01 3.73 2ordA1 GLY 36 HA3 -0.01 0.07 0.38 -0.51 4.01 3.94 2ordA1 ILE 37 H -0.01 0.19 -0.35 -0.55 8.25 7.53 2ordA1 ILE 37 HA -0.00 0.11 0.30 -0.75 4.18 3.83 2ordA1 ILE 37 HB -0.00 0.06 0.31 -0.04 1.89 2.22 2ordA1 ILE 37 HG12 0.02 0.05 -0.05 -0.04 1.49 1.46 2ordA1 ILE 37 HG13 0.01 -0.13 -0.49 -0.04 1.21 0.55 2ordA1 ILE 37 HG23 -0.01 -0.00 -0.00 -0.04 0.93 0.87 2ordA1 ILE 37 HD13 -0.01 -0.00 -0.05 -0.04 0.88 0.78 2ordA1 ALA 38 H -0.04 0.54 0.03 -0.55 8.40 8.38 2ordA1 ALA 38 HA -0.05 0.12 0.18 -0.75 4.34 3.84 2ordA1 ALA 38 HB3 0.00 0.06 -0.01 -0.04 1.41 1.42 2ordA1 VAL 39 H -0.04 0.36 -0.46 -0.55 8.24 7.55 2ordA1 VAL 39 HA -0.01 0.01 0.56 -0.75 4.13 3.93 2ordA1 VAL 39 HB -0.03 0.11 -0.02 -0.04 2.12 2.15 2ordA1 VAL 39 HG13 -0.01 0.01 -0.31 -0.04 0.97 0.61 2ordA1 VAL 39 HG23 0.01 0.01 -0.12 -0.04 0.95 0.80 2ordA1 ASN 40 H -0.10 0.61 0.01 -0.55 8.53 8.50 2ordA1 ASN 40 HA -0.09 0.14 0.19 -0.75 4.76 4.24 2ordA1 ASN 40 HB2 -0.27 -0.08 0.02 -0.04 2.88 2.51 2ordA1 ASN 40 HB3 -0.27 -0.00 -0.21 -0.04 2.79 2.27 2ordA1 ASN 40 HD21 -0.03 0.02 -0.21 -0.04 7.03 6.77 2ordA1 ASN 40 HD22 -0.49 -0.11 -0.28 -0.04 7.74 6.82 2ordA1 VAL 41 H -0.07 0.54 0.22 -0.55 8.24 8.38 2ordA1 VAL 41 HA -0.06 0.06 0.22 -0.75 4.13 3.60 2ordA1 VAL 41 HB -0.06 0.08 0.11 -0.04 2.12 2.21 2ordA1 VAL 41 HG13 -0.09 0.01 0.07 -0.04 0.97 0.92 2ordA1 VAL 41 HG23 -0.05 0.02 -0.02 -0.04 0.95 0.86 2ordA1 LEU 42 H -0.08 0.14 -0.17 -0.55 8.37 7.72 2ordA1 LEU 42 HA 0.00 0.15 0.79 -0.75 4.35 4.54 2ordA1 LEU 42 HB2 -0.12 0.03 0.07 -0.04 1.64 1.58 2ordA1 LEU 42 HB3 -0.31 -0.05 0.18 -0.04 1.64 1.41 2ordA1 LEU 42 HG -0.17 -0.02 -0.06 -0.04 1.64 1.35 2ordA1 LEU 42 HD13 -0.44 -0.00 -0.03 -0.04 0.93 0.41 2ordA1 LEU 42 HD23 -0.19 0.04 -0.13 -0.04 0.89 0.56 2ordA1 GLY 43 H -0.08 0.49 -0.40 -0.55 8.43 7.89 2ordA1 GLY 43 HA2 -0.16 0.11 0.29 -0.51 4.01 3.73 2ordA1 GLY 43 HA3 -0.01 -0.01 0.57 -0.51 4.01 4.05 2ordA1 HIS 44 H -0.06 0.64 0.16 -0.55 8.41 8.61 2ordA1 HIS 44 HA -0.02 0.05 0.51 -0.75 4.63 4.41 2ordA1 HIS 44 HB2 -0.02 -0.08 -0.32 -0.04 3.26 2.80 2ordA1 HIS 44 HB3 -0.07 0.10 -0.25 -0.04 3.20 2.94 2ordA1 HIS 44 HD2 -0.06 0.12 -0.26 -0.04 6.97 6.72 2ordA1 HIS 44 HE1 -0.06 -0.02 -0.12 -0.04 7.75 7.50 2ordA1 SER 45 H 0.06 0.15 0.14 -0.55 8.46 8.27 2ordA1 SER 45 HA 0.03 0.00 0.34 -0.75 4.49 4.10 2ordA1 SER 45 HB2 -0.08 0.23 -0.14 -0.04 3.95 3.92 2ordA1 SER 45 HB3 -0.05 -0.02 0.15 -0.04 3.93 3.97 2ordA1 HIS 46 H 0.12 0.13 -0.25 -0.55 8.41 7.87 2ordA1 HIS 46 HA 0.01 0.17 0.50 -0.75 4.63 4.56 2ordA1 HIS 46 HB2 -0.01 0.32 0.01 -0.04 3.26 3.54 2ordA1 HIS 46 HB3 -0.01 -0.17 0.09 -0.04 3.20 3.07 2ordA1 HIS 46 HD2 0.03 0.21 0.13 -0.04 6.97 7.29 2ordA1 HIS 46 HE1 0.01 0.03 0.03 -0.04 7.75 7.78 2ordA1 PRO 47 HA -0.02 0.09 0.34 -0.51 4.44 4.35 2ordA1 PRO 47 HB2 -0.06 0.03 -0.01 -0.04 2.28 2.20 2ordA1 PRO 47 HB3 -0.06 0.08 0.13 -0.04 2.02 2.12 2ordA1 PRO 47 HG2 -0.36 0.00 0.13 -0.04 2.03 1.76 2ordA1 PRO 47 HG3 -0.17 0.09 0.12 -0.04 2.03 2.03 2ordA1 PRO 47 HD2 -0.86 0.09 0.28 -0.04 3.68 3.15 2ordA1 PRO 47 HD3 -0.20 0.24 0.29 -0.04 3.65 3.95 2ordA1 ARG 48 H 0.30 0.16 -0.15 -0.55 8.46 8.22 2ordA1 ARG 48 HA 0.07 0.10 0.56 -0.75 4.34 4.31 2ordA1 ARG 48 HB2 0.24 0.02 0.07 -0.04 1.90 2.18 2ordA1 ARG 48 HB3 0.07 0.06 0.03 -0.04 1.80 1.91 2ordA1 ARG 48 HG2 0.07 0.01 0.01 -0.04 1.67 1.72 2ordA1 ARG 48 HG3 0.14 -0.03 0.02 -0.04 1.67 1.76 2ordA1 ARG 48 HD2 0.05 0.03 0.00 -0.04 3.22 3.26 2ordA1 ARG 48 HD3 0.06 0.02 -0.00 -0.04 3.22 3.26 2ordA1 LEU 49 H 0.24 0.14 -0.23 -0.55 8.37 7.97 2ordA1 LEU 49 HA 0.01 0.08 0.42 -0.75 4.35 4.11 2ordA1 LEU 49 HB2 -0.02 -0.01 0.05 -0.04 1.64 1.63 2ordA1 LEU 49 HB3 0.06 0.07 0.08 -0.04 1.64 1.81 2ordA1 LEU 49 HG 0.00 -0.04 -0.19 -0.04 1.64 1.37 2ordA1 LEU 49 HD13 -0.03 0.00 0.04 -0.04 0.93 0.90 2ordA1 LEU 49 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.81 2ordA1 VAL 50 H 0.06 0.68 -0.13 -0.55 8.24 8.30 2ordA1 VAL 50 HA 0.01 0.03 0.40 -0.75 4.13 3.81 2ordA1 VAL 50 HB 0.02 0.08 0.03 -0.04 2.12 2.21 2ordA1 VAL 50 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.83 2ordA1 VAL 50 HG23 0.01 0.04 -0.11 -0.04 0.95 0.85 2ordA1 GLU 51 H 0.03 0.55 -0.22 -0.55 8.60 8.41 2ordA1 GLU 51 HA 0.01 0.02 0.37 -0.75 4.29 3.94 2ordA1 GLU 51 HB2 0.02 0.00 0.17 -0.04 2.09 2.24 2ordA1 GLU 51 HB3 0.01 0.00 0.04 -0.04 1.99 2.00 2ordA1 GLU 51 HG2 0.01 0.17 0.09 -0.04 2.34 2.57 2ordA1 GLU 51 HG3 0.01 -0.03 0.02 -0.04 2.34 2.30 2ordA1 ALA 52 H 0.01 0.48 -0.24 -0.55 8.40 8.11 2ordA1 ALA 52 HA 0.00 0.03 0.43 -0.75 4.34 4.04 2ordA1 ALA 52 HB3 -0.00 0.03 0.07 -0.04 1.41 1.47 2ordA1 ILE 53 H 0.00 0.58 -0.11 -0.55 8.25 8.18 2ordA1 ILE 53 HA -0.01 0.01 0.43 -0.75 4.18 3.86 2ordA1 ILE 53 HB 0.00 0.10 0.17 -0.04 1.89 2.12 2ordA1 ILE 53 HG12 -0.01 -0.05 0.02 -0.04 1.49 1.40 2ordA1 ILE 53 HG13 -0.01 0.11 0.06 -0.04 1.21 1.33 2ordA1 ILE 53 HG23 -0.01 -0.02 -0.13 -0.04 0.93 0.73 2ordA1 ILE 53 HD13 -0.00 -0.02 -0.09 -0.04 0.88 0.72 2ordA1 LYS 54 H 0.00 0.60 -0.11 -0.55 8.42 8.36 2ordA1 LYS 54 HA 0.00 0.02 0.42 -0.75 4.32 4.01 2ordA1 LYS 54 HB2 0.00 0.06 0.14 -0.04 1.87 2.03 2ordA1 LYS 54 HB3 0.00 -0.02 0.00 -0.04 1.79 1.73 2ordA1 LYS 54 HG2 0.00 -0.04 0.02 -0.04 1.46 1.40 2ordA1 LYS 54 HG3 0.00 0.23 0.07 -0.04 1.46 1.72 2ordA1 LYS 54 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 2ordA1 LYS 54 HD3 0.01 -0.03 -0.05 -0.04 1.68 1.57 2ordA1 LYS 54 HE2 0.01 -0.04 -0.10 -0.04 2.99 2.81 2ordA1 LYS 54 HE3 0.00 0.01 -0.03 -0.04 2.99 2.94 2ordA1 ASP 55 H 0.00 0.55 -0.14 -0.55 8.40 8.26 2ordA1 ASP 55 HA 0.00 0.03 0.40 -0.75 4.63 4.31 2ordA1 ASP 55 HB2 0.00 0.03 0.12 -0.04 2.71 2.83 2ordA1 ASP 55 HB3 -0.00 0.06 0.15 -0.04 2.70 2.86 2ordA1 GLN 56 H -0.00 0.60 -0.13 -0.55 8.47 8.40 2ordA1 GLN 56 HA -0.00 0.01 0.46 -0.75 4.36 4.08 2ordA1 GLN 56 HB2 -0.01 0.04 0.14 -0.04 2.15 2.28 2ordA1 GLN 56 HB3 -0.01 0.04 0.12 -0.04 2.02 2.12 2ordA1 GLN 56 HG2 -0.01 0.05 -0.16 -0.04 2.40 2.23 2ordA1 GLN 56 HG3 -0.00 0.10 -0.14 -0.04 2.39 2.31 2ordA1 GLN 56 HE21 -0.00 -0.07 0.05 -0.04 6.97 6.91 2ordA1 GLN 56 HE22 -0.00 0.44 0.15 -0.04 7.69 8.24 2ordA1 ALA 57 H -0.00 0.65 -0.13 -0.55 8.40 8.37 2ordA1 ALA 57 HA 0.00 -0.06 0.34 -0.75 4.34 3.87 2ordA1 ALA 57 HB3 -0.00 0.01 0.09 -0.04 1.41 1.46 2ordA1 GLU 58 H 0.00 0.40 -0.40 -0.55 8.60 8.05 2ordA1 GLU 58 HA 0.00 0.03 0.46 -0.75 4.29 4.02 2ordA1 GLU 58 HB2 0.00 0.16 0.09 -0.04 2.09 2.30 2ordA1 GLU 58 HB3 0.00 -0.07 0.07 -0.04 1.99 1.95 2ordA1 GLU 58 HG2 0.00 -0.07 0.02 -0.04 2.34 2.25 2ordA1 GLU 58 HG3 0.00 0.27 0.09 -0.04 2.34 2.67 2ordA1 LYS 59 H 0.00 0.29 -0.47 -0.55 8.42 7.69 2ordA1 LYS 59 HA -0.00 0.13 0.79 -0.75 4.32 4.48 2ordA1 LYS 59 HB2 -0.00 0.04 0.22 -0.04 1.87 2.08 2ordA1 LYS 59 HB3 -0.00 -0.09 -0.01 -0.04 1.79 1.66 2ordA1 LYS 59 HG2 -0.00 -0.04 -0.02 -0.04 1.46 1.36 2ordA1 LYS 59 HG3 -0.00 0.11 -0.06 -0.04 1.46 1.48 2ordA1 LYS 59 HD2 -0.00 0.00 -0.07 -0.04 1.69 1.58 2ordA1 LYS 59 HD3 -0.00 -0.06 -0.01 -0.04 1.68 1.56 2ordA1 LYS 59 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 2ordA1 LYS 59 HE3 -0.00 0.03 -0.03 -0.04 2.99 2.95 2ordA1 LEU 60 H 0.00 0.65 0.12 -0.55 8.37 8.60 2ordA1 LEU 60 HA 0.01 0.04 0.54 -0.75 4.35 4.19 2ordA1 LEU 60 HB2 -0.00 0.19 -0.17 -0.04 1.64 1.61 2ordA1 LEU 60 HB3 0.00 -0.07 0.00 -0.04 1.64 1.53 2ordA1 LEU 60 HG 0.01 -0.14 -0.34 -0.04 1.64 1.13 2ordA1 LEU 60 HD13 -0.01 0.02 0.01 -0.04 0.93 0.91 2ordA1 LEU 60 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.78 2ordA1 ILE 61 H 0.04 0.17 0.15 -0.55 8.25 8.05 2ordA1 ILE 61 HA 0.02 0.10 0.77 -0.75 4.18 4.32 2ordA1 ILE 61 HB 0.06 0.03 0.16 -0.04 1.89 2.09 2ordA1 ILE 61 HG12 0.01 -0.05 0.03 -0.04 1.49 1.44 2ordA1 ILE 61 HG13 0.02 0.10 -0.03 -0.04 1.21 1.26 2ordA1 ILE 61 HG23 0.03 -0.02 -0.06 -0.04 0.93 0.84 2ordA1 ILE 61 HD13 0.01 0.01 0.04 -0.04 0.88 0.90 2ordA1 HIS 62 H 0.10 0.24 0.13 -0.55 8.41 8.33 2ordA1 HIS 62 HA 0.04 0.01 0.83 -0.75 4.63 4.76 2ordA1 HIS 62 HB2 0.07 0.05 -0.15 -0.04 3.26 3.20 2ordA1 HIS 62 HB3 0.07 0.03 0.03 -0.04 3.20 3.29 2ordA1 HIS 62 HD2 0.15 0.02 0.11 -0.04 6.97 7.20 2ordA1 HIS 62 HE1 0.02 0.03 -0.12 -0.04 7.75 7.63 2ordA1 CYS 63 H -0.27 0.07 0.18 -0.55 8.50 7.93 2ordA1 CYS 63 HA -0.10 0.23 0.90 -0.75 4.58 4.85 2ordA1 CYS 63 HB2 0.07 0.04 0.12 -0.04 2.97 3.15 2ordA1 CYS 63 HB3 -0.03 -0.01 -0.05 -0.04 2.97 2.84 2ordA1 SER 64 H -0.72 -0.09 0.12 -0.55 8.46 7.23 2ordA1 SER 64 HA -0.16 0.19 0.43 -0.75 4.49 4.20 2ordA1 SER 64 HB2 -0.08 -0.04 0.22 -0.04 3.95 4.01 2ordA1 SER 64 HB3 -0.07 0.02 -0.01 -0.04 3.93 3.83 2ordA1 ASN 65 H -0.12 0.20 0.19 -0.55 8.53 8.26 2ordA1 ASN 65 HA -0.21 0.32 0.64 -0.75 4.76 4.75 2ordA1 ASN 65 HB2 -0.13 -0.03 0.18 -0.04 2.88 2.87 2ordA1 ASN 65 HB3 -0.19 0.01 0.22 -0.04 2.79 2.80 2ordA1 ASN 65 HD21 -0.05 0.52 0.07 -0.04 7.03 7.53 2ordA1 ASN 65 HD22 -0.05 0.09 0.18 -0.04 7.74 7.91 2ordA1 LEU 66 H -0.37 0.03 -0.36 -0.55 8.37 7.13 2ordA1 LEU 66 HA -0.46 0.07 0.68 -0.75 4.35 3.89 2ordA1 LEU 66 HB2 -1.40 0.08 -0.03 -0.04 1.64 0.26 2ordA1 LEU 66 HB3 -1.08 0.01 0.03 -0.04 1.64 0.55 2ordA1 LEU 66 HG -0.29 -0.10 0.03 -0.04 1.64 1.24 2ordA1 LEU 66 HD13 -0.18 0.01 0.02 -0.04 0.93 0.74 2ordA1 LEU 66 HD23 -0.23 0.01 0.02 -0.04 0.89 0.65 2ordA1 PHE 67 H -0.36 0.33 -0.22 -0.55 8.34 7.55 2ordA1 PHE 67 HA -0.16 0.15 0.75 -0.75 4.62 4.60 2ordA1 PHE 67 HB2 -0.06 0.04 -0.09 -0.04 3.15 3.00 2ordA1 PHE 67 HB3 0.02 -0.03 0.12 -0.04 3.06 3.12 2ordA1 PHE 67 HD2 -0.04 0.09 -0.05 -0.04 7.28 7.24 2ordA1 PHE 67 HE2 -0.03 0.02 0.00 -0.04 7.38 7.34 2ordA1 PHE 67 HZ -0.02 -0.02 -0.02 -0.04 7.32 7.22 2ordA1 TRP 68 H 0.39 0.13 0.14 -0.55 7.97 8.08 2ordA1 TRP 68 HA 0.05 0.15 0.83 -0.75 4.62 4.90 2ordA1 TRP 68 HB2 0.05 -0.01 0.04 -0.04 3.23 3.26 2ordA1 TRP 68 HB3 0.04 0.03 0.03 -0.04 3.23 3.29 2ordA1 TRP 68 HD1 0.07 -0.01 0.02 -0.04 7.22 7.26 2ordA1 TRP 68 HE1 0.04 0.02 -0.03 -0.04 10.20 10.18 2ordA1 TRP 68 HE3 0.04 -0.02 0.02 -0.04 7.59 7.59 2ordA1 TRP 68 HZ2 0.02 0.00 -0.03 -0.04 7.44 7.40 2ordA1 TRP 68 HZ3 0.05 -0.02 -0.01 -0.04 7.13 7.11 2ordA1 TRP 68 HH2 0.03 -0.00 -0.02 -0.04 7.19 7.16 2ordA1 ASN 69 H 0.23 0.22 0.17 -0.55 8.53 8.60 2ordA1 ASN 69 HA 0.10 0.18 0.64 -0.75 4.76 4.94 2ordA1 ASN 69 HB2 0.03 -0.00 0.12 -0.04 2.88 2.99 2ordA1 ASN 69 HB3 0.06 0.09 -0.15 -0.04 2.79 2.74 2ordA1 ASN 69 HD21 -0.03 0.52 0.06 -0.04 7.03 7.54 2ordA1 ASN 69 HD22 0.01 0.04 -0.11 -0.04 7.74 7.64 2ordA1 ARG 70 H 0.04 0.17 0.13 -0.55 8.46 8.24 2ordA1 ARG 70 HA 0.05 0.13 0.44 -0.75 4.34 4.21 2ordA1 ARG 70 HB2 0.02 0.01 0.15 -0.04 1.90 2.04 2ordA1 ARG 70 HB3 0.01 0.04 0.01 -0.04 1.80 1.82 2ordA1 ARG 70 HG2 0.02 0.03 0.01 -0.04 1.67 1.68 2ordA1 ARG 70 HG3 0.03 -0.03 0.01 -0.04 1.67 1.64 2ordA1 ARG 70 HD2 0.01 0.01 0.02 -0.04 3.22 3.21 2ordA1 ARG 70 HD3 0.00 0.01 0.00 -0.04 3.22 3.20 2ordA1 PRO 71 HA -0.01 0.12 0.40 -0.51 4.44 4.43 2ordA1 PRO 71 HB2 -0.06 -0.05 -0.04 -0.04 2.28 2.09 2ordA1 PRO 71 HB3 -0.05 0.04 -0.16 -0.04 2.02 1.81 2ordA1 PRO 71 HG2 -0.02 0.11 0.10 -0.04 2.03 2.18 2ordA1 PRO 71 HG3 -0.01 0.07 0.05 -0.04 2.03 2.10 2ordA1 PRO 71 HD2 0.00 0.01 0.07 -0.04 3.68 3.72 2ordA1 PRO 71 HD3 0.01 0.10 0.17 -0.04 3.65 3.88 2ordA1 GLN 72 H -0.02 0.09 -0.45 -0.55 8.47 7.54 2ordA1 GLN 72 HA -0.28 0.00 0.29 -0.75 4.36 3.61 2ordA1 GLN 72 HB2 -0.23 -0.06 0.11 -0.04 2.15 1.93 2ordA1 GLN 72 HB3 -0.06 0.00 0.05 -0.04 2.02 1.98 2ordA1 GLN 72 HG2 0.18 0.15 0.11 -0.04 2.40 2.79 2ordA1 GLN 72 HG3 0.21 0.00 0.10 -0.04 2.39 2.66 2ordA1 GLN 72 HE21 -0.03 0.03 0.00 -0.04 6.97 6.93 2ordA1 GLN 72 HE22 -0.02 0.00 0.13 -0.04 7.69 7.76 2ordA1 GLU 74 HA 0.04 -0.08 0.33 -0.75 4.29 3.82 2ordA1 GLU 74 HB2 0.02 0.04 0.09 -0.04 2.09 2.20 2ordA1 GLU 74 HB3 0.01 0.01 0.07 -0.04 1.99 2.04 2ordA1 GLU 74 HG2 0.02 -0.03 -0.16 -0.04 2.34 2.12 2ordA1 GLU 74 HG3 0.01 -0.03 0.03 -0.04 2.34 2.32 2ordA1 LEU 75 H 0.04 0.76 -0.49 -0.55 8.37 8.13 2ordA1 LEU 75 HA 0.08 0.02 0.41 -0.75 4.35 4.11 2ordA1 LEU 75 HB2 -0.01 0.12 0.06 -0.04 1.64 1.77 2ordA1 LEU 75 HB3 0.03 0.01 0.05 -0.04 1.64 1.69 2ordA1 LEU 75 HG 0.36 -0.06 -0.24 -0.04 1.64 1.66 2ordA1 LEU 75 HD13 0.08 -0.01 -0.21 -0.04 0.93 0.74 2ordA1 LEU 75 HD23 -0.06 0.00 -0.06 -0.04 0.89 0.73 2ordA1 ALA 76 H 0.28 0.66 0.22 -0.55 8.40 9.01 2ordA1 ALA 76 HA 0.12 -0.00 0.49 -0.75 4.34 4.20 2ordA1 ALA 76 HB3 0.19 0.01 0.07 -0.04 1.41 1.64 2ordA1 GLU 77 H 0.08 0.18 -0.23 -0.55 8.60 8.09 2ordA1 GLU 77 HA 0.02 0.00 0.41 -0.75 4.29 3.97 2ordA1 GLU 77 HB2 0.03 0.00 0.08 -0.04 2.09 2.16 2ordA1 GLU 77 HB3 0.04 0.00 0.14 -0.04 1.99 2.13 2ordA1 GLU 77 HG2 0.02 0.00 -0.26 -0.04 2.34 2.05 2ordA1 GLU 77 HG3 0.01 0.00 0.00 -0.04 2.34 2.32 2ordA1 LEU 78 H 0.05 0.62 -0.11 -0.55 8.37 8.38 2ordA1 LEU 78 HA 0.03 0.04 0.35 -0.75 4.35 4.01 2ordA1 LEU 78 HB2 0.05 0.06 0.12 -0.04 1.64 1.82 2ordA1 LEU 78 HB3 0.03 -0.02 -0.04 -0.04 1.64 1.57 2ordA1 LEU 78 HG 0.03 0.08 0.03 -0.04 1.64 1.74 2ordA1 LEU 78 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 2ordA1 LEU 78 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 2ordA1 LEU 79 H 0.07 0.66 -0.14 -0.55 8.37 8.42 2ordA1 LEU 79 HA 0.08 0.05 0.40 -0.75 4.35 4.12 2ordA1 LEU 79 HB2 0.02 0.08 0.07 -0.04 1.64 1.77 2ordA1 LEU 79 HB3 -0.02 -0.09 -0.14 -0.04 1.64 1.35 2ordA1 LEU 79 HG 0.13 0.08 -0.05 -0.04 1.64 1.77 2ordA1 LEU 79 HD13 0.13 -0.03 -0.17 -0.04 0.93 0.82 2ordA1 LEU 79 HD23 0.18 -0.01 -0.10 -0.04 0.89 0.92 2ordA1 SER 80 H -0.01 0.60 -0.23 -0.55 8.46 8.27 2ordA1 SER 80 HA -0.15 -0.14 0.31 -0.75 4.49 3.76 2ordA1 SER 80 HB2 -0.05 0.04 0.06 -0.04 3.95 3.96 2ordA1 SER 80 HB3 -0.02 0.03 0.14 -0.04 3.93 4.04 2ordA1 LYS 81 H 0.00 0.59 -0.13 -0.55 8.42 8.34 2ordA1 LYS 81 HA 0.01 0.03 0.24 -0.75 4.32 3.84 2ordA1 LYS 81 HB2 0.02 0.07 0.10 -0.04 1.87 2.02 2ordA1 LYS 81 HB3 0.02 -0.03 -0.01 -0.04 1.79 1.73 2ordA1 LYS 81 HG2 0.01 -0.02 0.01 -0.04 1.46 1.42 2ordA1 LYS 81 HG3 0.01 0.02 0.04 -0.04 1.46 1.49 2ordA1 LYS 81 HD2 0.01 -0.04 -0.11 -0.04 1.69 1.51 2ordA1 LYS 81 HD3 0.01 0.00 -0.04 -0.04 1.68 1.61 2ordA1 LYS 81 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.90 2ordA1 LYS 81 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 2ordA1 ASN 82 H 0.03 0.34 -0.44 -0.55 8.53 7.91 2ordA1 ASN 82 HA 0.06 0.13 0.68 -0.75 4.76 4.87 2ordA1 ASN 82 HB2 0.08 0.15 0.07 -0.04 2.88 3.14 2ordA1 ASN 82 HB3 0.09 -0.11 0.13 -0.04 2.79 2.85 2ordA1 ASN 82 HD21 0.02 -0.07 -0.04 -0.04 7.03 6.89 2ordA1 ASN 82 HD22 0.03 0.33 0.06 -0.04 7.74 8.12 2ordA1 THR 83 H 0.00 0.26 -0.51 -0.55 8.28 7.49 2ordA1 THR 83 HA 0.25 0.14 0.76 -0.75 4.39 4.78 2ordA1 THR 83 HB -0.15 -0.12 0.15 -0.04 4.32 4.16 2ordA1 THR 83 HG23 0.04 -0.00 -0.14 -0.04 1.22 1.07 2ordA1 PHE 84 H -0.67 0.05 0.07 -0.55 8.34 7.23 2ordA1 PHE 84 HA 0.06 0.24 0.62 -0.75 4.62 4.80 2ordA1 PHE 84 HB2 -0.04 0.03 0.12 -0.04 3.15 3.22 2ordA1 PHE 84 HB3 -0.00 0.01 -0.03 -0.04 3.06 3.00 2ordA1 PHE 84 HD2 -0.22 -0.02 -0.13 -0.04 7.28 6.87 2ordA1 PHE 84 HE2 -0.28 -0.08 -0.29 -0.04 7.38 6.69 2ordA1 PHE 84 HZ -0.22 0.02 -0.36 -0.04 7.32 6.72 2ordA1 GLY 85 H -0.16 0.27 -0.16 -0.55 8.43 7.84 2ordA1 GLY 85 HA2 -0.04 0.10 0.16 -0.51 4.01 3.71 2ordA1 GLY 85 HA3 0.01 0.06 0.37 -0.51 4.01 3.95 2ordA1 GLY 86 H -0.32 -0.08 -0.14 -0.55 8.43 7.35 2ordA1 GLY 86 HA2 -0.01 0.15 0.63 -0.51 4.01 4.27 2ordA1 GLY 86 HA3 -0.06 0.22 0.31 -0.51 4.01 3.97 2ordA1 LYS 87 H -0.03 0.51 0.30 -0.55 8.42 8.65 2ordA1 LYS 87 HA -0.02 0.17 0.84 -0.75 4.32 4.55 2ordA1 LYS 87 HB2 0.01 0.02 0.06 -0.04 1.87 1.91 2ordA1 LYS 87 HB3 0.02 0.01 0.02 -0.04 1.79 1.80 2ordA1 LYS 87 HG2 0.02 0.02 -0.04 -0.04 1.46 1.42 2ordA1 LYS 87 HG3 0.01 -0.01 -0.20 -0.04 1.46 1.22 2ordA1 LYS 87 HD2 0.03 0.02 -0.04 -0.04 1.69 1.65 2ordA1 LYS 87 HD3 0.04 -0.00 -0.03 -0.04 1.68 1.65 2ordA1 LYS 87 HE2 0.02 0.01 -0.04 -0.04 2.99 2.93 2ordA1 LYS 87 HE3 0.03 0.03 -0.02 -0.04 2.99 2.99 2ordA1 VAL 88 H -0.03 0.20 0.19 -0.55 8.24 8.05 2ordA1 VAL 88 HA -0.12 0.35 1.06 -0.75 4.13 4.66 2ordA1 VAL 88 HB -0.24 -0.03 0.05 -0.04 2.12 1.86 2ordA1 VAL 88 HG13 -0.77 -0.03 -0.22 -0.04 0.97 -0.08 2ordA1 VAL 88 HG23 -0.13 0.02 -0.16 -0.04 0.95 0.64 2ordA1 PHE 89 H -0.05 0.60 0.37 -0.55 8.34 8.70 2ordA1 PHE 89 HA -0.09 0.18 0.81 -0.75 4.62 4.77 2ordA1 PHE 89 HB2 -0.01 0.09 -0.06 -0.04 3.15 3.14 2ordA1 PHE 89 HB3 -0.02 -0.08 0.09 -0.04 3.06 3.01 2ordA1 PHE 89 HD2 0.06 -0.04 -0.17 -0.04 7.28 7.10 2ordA1 PHE 89 HE2 0.08 -0.05 -0.20 -0.04 7.38 7.18 2ordA1 PHE 89 HZ -0.13 -0.09 -0.23 -0.04 7.32 6.82 2ordA1 PHE 90 H -0.47 0.23 0.08 -0.55 8.34 7.63 2ordA1 PHE 90 HA -0.13 0.19 1.12 -0.75 4.62 5.04 2ordA1 PHE 90 HB2 -0.24 0.03 0.03 -0.04 3.15 2.93 2ordA1 PHE 90 HB3 -0.13 -0.04 0.07 -0.04 3.06 2.92 2ordA1 PHE 90 HD2 -0.05 0.10 0.03 -0.04 7.28 7.32 2ordA1 PHE 90 HE2 0.02 0.09 -0.06 -0.04 7.38 7.39 2ordA1 PHE 90 HZ 0.02 -0.02 -0.29 -0.04 7.32 6.99 2ordA1 ALA 91 H 0.10 0.45 0.04 -0.55 8.40 8.44 2ordA1 ALA 91 HA 0.06 0.17 0.68 -0.75 4.34 4.51 2ordA1 ALA 91 HB3 0.25 -0.03 -0.09 -0.04 1.41 1.50 2ordA1 ASN 92 H 0.13 0.05 0.13 -0.55 8.53 8.29 2ordA1 ASN 92 HA 0.08 0.26 0.92 -0.75 4.76 5.26 2ordA1 ASN 92 HB2 0.11 -0.03 -0.01 -0.04 2.88 2.91 2ordA1 ASN 92 HB3 0.07 0.11 -0.02 -0.04 2.79 2.91 2ordA1 ASN 92 HD21 0.15 -0.17 -0.12 -0.04 7.03 6.85 2ordA1 ASN 92 HD22 0.14 0.01 -0.03 -0.04 7.74 7.81 2ordA1 THR 93 H 0.12 0.06 0.11 -0.55 8.28 8.02 2ordA1 THR 93 HA 0.08 0.31 0.72 -0.75 4.39 4.75 2ordA1 THR 93 HB 0.08 0.01 0.16 -0.04 4.32 4.53 2ordA1 THR 93 HG23 0.07 0.05 -0.27 -0.04 1.22 1.03 2ordA1 GLY 94 H 0.10 0.27 0.19 -0.55 8.43 8.44 2ordA1 GLY 94 HA2 0.13 0.14 0.52 -0.51 4.01 4.29 2ordA1 GLY 94 HA3 0.13 0.14 0.32 -0.51 4.01 4.09 2ordA1 THR 95 H 0.10 0.13 0.01 -0.55 8.28 7.96 2ordA1 THR 95 HA 0.07 0.36 0.60 -0.75 4.39 4.66 2ordA1 THR 95 HB 0.04 0.02 0.22 -0.04 4.32 4.56 2ordA1 THR 95 HG23 0.05 0.03 0.01 -0.04 1.22 1.27 2ordA1 GLU 96 H 0.10 0.02 -0.31 -0.55 8.60 7.87 2ordA1 GLU 96 HA 0.12 0.12 0.46 -0.75 4.29 4.23 2ordA1 GLU 96 HB2 0.14 -0.15 0.13 -0.04 2.09 2.17 2ordA1 GLU 96 HB3 0.19 0.07 -0.02 -0.04 1.99 2.20 2ordA1 GLU 96 HG2 0.11 0.10 0.04 -0.04 2.34 2.55 2ordA1 GLU 96 HG3 0.10 -0.02 0.03 -0.04 2.34 2.40 2ordA1 ALA 97 H 0.14 0.42 -0.16 -0.55 8.40 8.26 2ordA1 ALA 97 HA 0.20 0.03 0.42 -0.75 4.34 4.23 2ordA1 ALA 97 HB3 0.14 0.04 0.12 -0.04 1.41 1.68 2ordA1 ASN 98 H 0.13 0.47 -0.18 -0.55 8.53 8.41 2ordA1 ASN 98 HA 0.21 0.03 0.38 -0.75 4.76 4.62 2ordA1 ASN 98 HB2 0.11 0.11 0.20 -0.04 2.88 3.26 2ordA1 ASN 98 HB3 0.13 -0.01 0.01 -0.04 2.79 2.88 2ordA1 ASN 98 HD21 0.30 -0.14 0.03 -0.04 7.03 7.18 2ordA1 ASN 98 HD22 0.19 0.53 0.15 -0.04 7.74 8.57 2ordA1 GLU 99 H 0.08 0.46 -0.15 -0.55 8.60 8.44 2ordA1 GLU 99 HA 0.02 0.03 0.46 -0.75 4.29 4.04 2ordA1 GLU 99 HB2 0.08 0.09 0.16 -0.04 2.09 2.38 2ordA1 GLU 99 HB3 0.02 0.04 0.00 -0.04 1.99 2.01 2ordA1 GLU 99 HG2 0.02 0.10 0.05 -0.04 2.34 2.48 2ordA1 GLU 99 HG3 0.05 -0.06 -0.04 -0.04 2.34 2.24 2ordA1 ALA 100 H 0.05 0.49 -0.15 -0.55 8.40 8.24 2ordA1 ALA 100 HA -0.51 0.05 0.49 -0.75 4.34 3.62 2ordA1 ALA 100 HB3 -0.04 0.03 0.06 -0.04 1.41 1.41 2ordA1 ALA 101 H 0.06 0.43 -0.21 -0.55 8.40 8.14 2ordA1 ALA 101 HA -0.02 0.02 0.34 -0.75 4.34 3.93 2ordA1 ALA 101 HB3 0.08 0.02 -0.00 -0.04 1.41 1.47 2ordA1 ILE 102 H 0.16 0.57 -0.14 -0.55 8.25 8.28 2ordA1 ILE 102 HA 0.21 0.05 0.45 -0.75 4.18 4.13 2ordA1 ILE 102 HB 0.04 0.06 0.12 -0.04 1.89 2.06 2ordA1 ILE 102 HG12 -0.14 0.03 -0.07 -0.04 1.49 1.27 2ordA1 ILE 102 HG13 -0.00 0.06 -0.02 -0.04 1.21 1.21 2ordA1 ILE 102 HG23 0.09 0.00 -0.18 -0.04 0.93 0.81 2ordA1 ILE 102 HD13 -0.05 -0.04 -0.28 -0.04 0.88 0.46 2ordA1 LYS 103 H -0.06 0.47 -0.23 -0.55 8.42 8.05 2ordA1 LYS 103 HA -0.04 0.05 0.41 -0.75 4.32 3.99 2ordA1 LYS 103 HB2 -0.30 0.05 0.17 -0.04 1.87 1.76 2ordA1 LYS 103 HB3 -0.16 0.00 0.01 -0.04 1.79 1.60 2ordA1 LYS 103 HG2 -0.07 0.00 0.02 -0.04 1.46 1.37 2ordA1 LYS 103 HG3 -0.10 0.09 0.06 -0.04 1.46 1.46 2ordA1 LYS 103 HD2 -0.08 -0.10 -0.03 -0.04 1.69 1.44 2ordA1 LYS 103 HD3 -0.58 -0.07 -0.03 -0.04 1.68 0.97 2ordA1 LYS 103 HE2 -0.09 0.08 0.04 -0.04 2.99 2.98 2ordA1 LYS 103 HE3 -0.02 -0.00 0.03 -0.04 2.99 2.96 2ordA1 ILE 104 H -0.08 0.59 -0.07 -0.55 8.25 8.13 2ordA1 ILE 104 HA -0.04 -0.02 0.45 -0.75 4.18 3.82 2ordA1 ILE 104 HB -0.05 0.07 0.16 -0.04 1.89 2.02 2ordA1 ILE 104 HG12 -0.08 -0.05 0.02 -0.04 1.49 1.34 2ordA1 ILE 104 HG13 -0.14 0.03 0.02 -0.04 1.21 1.08 2ordA1 ILE 104 HG23 -0.05 0.00 -0.08 -0.04 0.93 0.76 2ordA1 ILE 104 HD13 -0.08 -0.04 -0.18 -0.04 0.88 0.54 2ordA1 ALA 105 H 0.01 0.56 -0.19 -0.55 8.40 8.24 2ordA1 ALA 105 HA 0.02 0.04 0.38 -0.75 4.34 4.03 2ordA1 ALA 105 HB3 0.05 0.02 -0.02 -0.04 1.41 1.41 2ordA1 ARG 106 H 0.03 0.51 -0.16 -0.55 8.46 8.28 2ordA1 ARG 106 HA 0.05 0.09 0.48 -0.75 4.34 4.21 2ordA1 ARG 106 HB2 0.01 0.04 0.17 -0.04 1.90 2.07 2ordA1 ARG 106 HB3 0.01 -0.05 0.00 -0.04 1.80 1.73 2ordA1 ARG 106 HG2 0.01 0.02 0.03 -0.04 1.67 1.69 2ordA1 ARG 106 HG3 0.02 -0.10 -0.03 -0.04 1.67 1.52 2ordA1 ARG 106 HD2 0.01 -0.06 0.02 -0.04 3.22 3.14 2ordA1 ARG 106 HD3 0.07 0.00 0.09 -0.04 3.22 3.35 2ordA1 LYS 107 H 0.02 0.56 -0.12 -0.55 8.42 8.31 2ordA1 LYS 107 HA 0.00 -0.00 0.42 -0.75 4.32 3.99 2ordA1 LYS 107 HB2 -0.01 -0.04 0.08 -0.04 1.87 1.86 2ordA1 LYS 107 HB3 0.01 0.05 0.10 -0.04 1.79 1.91 2ordA1 LYS 107 HG2 0.01 0.04 -0.19 -0.04 1.46 1.28 2ordA1 LYS 107 HG3 -0.01 -0.03 0.01 -0.04 1.46 1.39 2ordA1 LYS 107 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.59 2ordA1 LYS 107 HD3 -0.01 -0.10 -0.07 -0.04 1.68 1.46 2ordA1 LYS 107 HE2 -0.01 0.07 -0.01 -0.04 2.99 3.00 2ordA1 LYS 107 HE3 -0.01 -0.05 -0.01 -0.04 2.99 2.88 2ordA1 TYR 108 H 0.13 0.60 -0.14 -0.55 8.29 8.33 2ordA1 TYR 108 HA -0.02 -0.01 0.41 -0.75 4.56 4.18 2ordA1 TYR 108 HB2 -0.04 -0.04 0.10 -0.04 3.06 3.04 2ordA1 TYR 108 HB3 -0.03 0.13 0.19 -0.04 2.98 3.22 2ordA1 TYR 108 HD2 -0.04 0.07 -0.05 -0.04 7.15 7.09 2ordA1 TYR 108 HE2 -0.04 0.15 -0.08 -0.04 6.85 6.85 2ordA1 GLY 109 H 0.11 0.52 -0.10 -0.55 8.43 8.41 2ordA1 GLY 109 HA2 -0.04 0.03 0.44 -0.51 4.01 3.93 2ordA1 GLY 109 HA3 0.04 0.30 0.46 -0.51 4.01 4.30 2ordA1 LYS 110 H 0.00 0.57 -0.08 -0.55 8.42 8.36 2ordA1 LYS 110 HA 0.00 0.15 0.29 -0.75 4.32 4.02 2ordA1 LYS 110 HB2 0.00 0.24 0.15 -0.04 1.87 2.22 2ordA1 LYS 110 HB3 -0.01 -0.06 -0.10 -0.04 1.79 1.58 2ordA1 LYS 110 HG2 0.01 -0.14 0.00 -0.04 1.46 1.29 2ordA1 LYS 110 HG3 0.04 0.06 -0.02 -0.04 1.46 1.51 2ordA1 LYS 110 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.61 2ordA1 LYS 110 HD3 -0.01 -0.08 -0.02 -0.04 1.68 1.53 2ordA1 LYS 110 HE2 -0.04 -0.06 -0.02 -0.04 2.99 2.82 2ordA1 LYS 110 HE3 -0.03 0.00 -0.00 -0.04 2.99 2.92 2ordA1 LYS 111 H -0.09 0.47 -0.32 -0.55 8.42 7.92 2ordA1 LYS 111 HA -0.06 -0.01 0.54 -0.75 4.32 4.03 2ordA1 LYS 111 HB2 -0.22 0.27 0.12 -0.04 1.87 1.99 2ordA1 LYS 111 HB3 -0.12 -0.09 0.03 -0.04 1.79 1.56 2ordA1 LYS 111 HG2 -0.06 -0.11 0.04 -0.04 1.46 1.30 2ordA1 LYS 111 HG3 -0.06 0.09 0.07 -0.04 1.46 1.51 2ordA1 LYS 111 HD2 -0.03 -0.03 -0.09 -0.04 1.69 1.50 2ordA1 LYS 111 HD3 -0.13 0.07 0.04 -0.04 1.68 1.62 2ordA1 LYS 111 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.91 2ordA1 LYS 111 HE3 -0.06 -0.04 0.01 -0.04 2.99 2.86 2ordA1 LYS 112 H -0.13 0.49 -0.24 -0.55 8.42 7.98 2ordA1 LYS 112 HA -0.09 0.00 0.65 -0.75 4.32 4.12 2ordA1 LYS 112 HB2 -0.08 0.09 0.14 -0.04 1.87 1.97 2ordA1 LYS 112 HB3 -0.08 0.00 0.10 -0.04 1.79 1.76 2ordA1 LYS 112 HG2 -0.31 0.00 0.16 -0.04 1.46 1.27 2ordA1 LYS 112 HG3 -0.19 0.07 0.11 -0.04 1.46 1.41 2ordA1 LYS 112 HD2 -0.13 -0.06 0.03 -0.04 1.69 1.48 2ordA1 LYS 112 HD3 -0.20 -0.06 -0.08 -0.04 1.68 1.30 2ordA1 LYS 112 HE2 -0.58 0.00 -0.00 -0.04 2.99 2.37 2ordA1 LYS 112 HE3 -0.58 0.10 0.01 -0.04 2.99 2.48 2ordA1 SER 113 H -0.04 0.65 0.17 -0.55 8.46 8.69 2ordA1 SER 113 HA -0.02 0.09 0.66 -0.75 4.49 4.47 2ordA1 SER 113 HB2 -0.02 0.17 -0.09 -0.04 3.95 3.97 2ordA1 SER 113 HB3 -0.03 0.12 -0.06 -0.04 3.93 3.92 2ordA1 GLU 114 H 0.01 0.15 0.14 -0.55 8.60 8.35 2ordA1 GLU 114 HA 0.04 0.00 0.44 -0.75 4.29 4.02 2ordA1 GLU 114 HB2 0.03 0.00 0.09 -0.04 2.09 2.17 2ordA1 GLU 114 HB3 0.04 0.00 0.04 -0.04 1.99 2.03 2ordA1 LYS 115 H 0.03 0.07 -0.32 -0.55 8.42 7.63 2ordA1 LYS 115 HA 0.14 0.16 0.67 -0.75 4.32 4.54 2ordA1 LYS 115 HB2 -0.03 0.04 -0.03 -0.04 1.87 1.81 2ordA1 LYS 115 HB3 -0.08 0.01 0.07 -0.04 1.79 1.75 2ordA1 LYS 115 HG2 0.04 0.03 -0.02 -0.04 1.46 1.47 2ordA1 LYS 115 HG3 0.02 -0.09 -0.04 -0.04 1.46 1.31 2ordA1 LYS 116 H 0.01 0.35 -0.44 -0.55 8.42 7.79 2ordA1 LYS 116 HA -0.13 0.19 0.55 -0.75 4.32 4.17 2ordA1 LYS 116 HB2 -0.03 -0.13 0.05 -0.04 1.87 1.72 2ordA1 LYS 116 HB3 -0.02 0.14 0.15 -0.04 1.79 2.03 2ordA1 LYS 116 HG2 0.00 -0.11 -0.19 -0.04 1.46 1.12 2ordA1 LYS 116 HG3 -0.03 0.07 -0.26 -0.04 1.46 1.20 2ordA1 LYS 116 HD2 -0.02 -0.07 0.08 -0.04 1.69 1.64 2ordA1 LYS 116 HD3 -0.04 -0.07 0.17 -0.04 1.68 1.71 2ordA1 LYS 116 HE2 0.03 -0.14 0.15 -0.04 2.99 2.98 2ordA1 LYS 116 HE3 0.09 -0.06 0.14 -0.04 2.99 3.12 2ordA1 TYR 117 H -0.46 0.36 0.09 -0.55 8.29 7.73 2ordA1 TYR 117 HA -0.05 0.18 0.83 -0.75 4.56 4.76 2ordA1 TYR 117 HB2 -0.05 -0.05 0.11 -0.04 3.06 3.03 2ordA1 TYR 117 HB3 -0.03 0.04 -0.17 -0.04 2.98 2.78 2ordA1 TYR 117 HD2 -0.04 0.09 -0.18 -0.04 7.15 6.97 2ordA1 TYR 117 HE2 -0.02 -0.08 -0.04 -0.04 6.85 6.67 2ordA1 ARG 118 H -0.28 0.52 0.31 -0.55 8.46 8.45 2ordA1 ARG 118 HA -0.20 0.00 0.60 -0.75 4.34 3.98 2ordA1 ARG 118 HB2 -0.19 -0.04 -0.10 -0.04 1.90 1.54 2ordA1 ARG 118 HB3 -0.18 0.00 0.02 -0.04 1.80 1.59 2ordA1 ARG 118 HG2 -0.49 0.06 0.16 -0.04 1.67 1.36 2ordA1 ARG 118 HG3 -0.24 0.00 -0.06 -0.04 1.67 1.33 2ordA1 ARG 118 HD2 -0.16 0.00 -0.03 -0.04 3.22 2.99 2ordA1 ARG 118 HD3 -0.25 0.02 0.04 -0.04 3.22 2.98 2ordA1 ILE 119 H -0.38 0.66 0.43 -0.55 8.25 8.41 2ordA1 ILE 119 HA -0.15 0.23 1.02 -0.75 4.18 4.53 2ordA1 ILE 119 HB -1.36 -0.02 0.02 -0.04 1.89 0.49 2ordA1 ILE 119 HG12 -0.12 -0.01 -0.14 -0.04 1.49 1.18 2ordA1 ILE 119 HG13 -0.33 0.14 -0.54 -0.04 1.21 0.44 2ordA1 ILE 119 HG23 -0.17 -0.03 -0.23 -0.04 0.93 0.46 2ordA1 ILE 119 HD13 -0.26 -0.02 -0.10 -0.04 0.88 0.46 2ordA1 LEU 120 H 0.02 0.60 0.39 -0.55 8.37 8.83 2ordA1 LEU 120 HA -0.02 0.32 1.13 -0.75 4.35 5.03 2ordA1 LEU 120 HB2 0.17 -0.07 0.15 -0.04 1.64 1.86 2ordA1 LEU 120 HB3 0.43 -0.02 0.01 -0.04 1.64 2.01 2ordA1 LEU 120 HG -0.04 0.01 -0.15 -0.04 1.64 1.42 2ordA1 LEU 120 HD13 -0.05 0.04 -0.12 -0.04 0.93 0.76 2ordA1 LEU 120 HD23 -0.02 0.02 -0.17 -0.04 0.89 0.68 2ordA1 SER 121 H -0.02 0.60 0.45 -0.55 8.46 8.94 2ordA1 SER 121 HA 0.27 0.25 0.71 -0.75 4.49 4.97 2ordA1 SER 121 HB2 0.28 -0.13 0.18 -0.04 3.95 4.24 2ordA1 SER 121 HB3 0.13 -0.05 -0.07 -0.04 3.93 3.90 2ordA1 ALA 122 H 0.04 0.10 0.22 -0.55 8.40 8.22 2ordA1 ALA 122 HA -1.02 0.20 0.82 -0.75 4.34 3.58 2ordA1 ALA 122 HB3 0.11 -0.02 0.13 -0.04 1.41 1.58 2ordA1 HIS 123 H -0.24 0.58 0.34 -0.55 8.41 8.55 2ordA1 HIS 123 HA -0.12 0.12 0.72 -0.75 4.63 4.60 2ordA1 HIS 123 HB2 -0.01 -0.09 0.12 -0.04 3.26 3.25 2ordA1 HIS 123 HB3 -0.05 0.04 0.06 -0.04 3.20 3.21 2ordA1 HIS 123 HD2 0.07 -0.12 -0.49 -0.04 6.97 6.38 2ordA1 HIS 123 HE1 0.07 0.03 -0.04 -0.04 7.75 7.77 2ordA1 ASN 124 H -0.01 0.77 0.37 -0.55 8.53 9.11 2ordA1 ASN 124 HA -0.03 0.05 0.33 -0.75 4.76 4.36 2ordA1 ASN 124 HB2 -0.05 0.13 0.11 -0.04 2.88 3.04 2ordA1 ASN 124 HB3 -0.04 -0.08 0.15 -0.04 2.79 2.78 2ordA1 ASN 124 HD21 -0.01 -0.00 -0.08 -0.04 7.03 6.90 2ordA1 ASN 124 HD22 0.00 0.04 -0.12 -0.04 7.74 7.63 2ordA1 SER 125 H -0.04 0.43 -0.49 -0.55 8.46 7.81 2ordA1 SER 125 HA -0.12 -0.01 0.55 -0.75 4.49 4.16 2ordA1 SER 125 HB2 -0.30 -0.10 0.05 -0.04 3.95 3.56 2ordA1 SER 125 HB3 0.02 -0.01 0.14 -0.04 3.93 4.04 2ordA1 PHE 126 H -0.20 0.17 0.14 -0.55 8.34 7.90 2ordA1 PHE 126 HA -0.07 0.18 0.60 -0.75 4.62 4.57 2ordA1 PHE 126 HB2 -0.01 0.13 -0.06 -0.04 3.15 3.17 2ordA1 PHE 126 HB3 -0.06 -0.12 0.14 -0.04 3.06 2.98 2ordA1 PHE 126 HD2 0.08 0.03 -0.14 -0.04 7.28 7.21 2ordA1 PHE 126 HE2 -0.21 0.03 -0.09 -0.04 7.38 7.07 2ordA1 PHE 126 HZ -0.14 0.02 -0.10 -0.04 7.32 7.07 2ordA1 HIS 127 H -0.52 0.23 0.07 -0.55 8.41 7.64 2ordA1 HIS 127 HA 0.02 0.13 0.83 -0.75 4.63 4.86 2ordA1 HIS 127 HB2 -0.13 0.24 -0.08 -0.04 3.26 3.25 2ordA1 HIS 127 HB3 -0.00 -0.05 0.04 -0.04 3.20 3.14 2ordA1 HIS 127 HD2 0.02 0.26 -0.54 -0.04 6.97 6.66 2ordA1 HIS 127 HE1 0.25 -0.07 -0.25 -0.04 7.75 7.63 2ordA1 GLY 128 H -1.08 0.11 0.04 -0.55 8.43 6.94 2ordA1 GLY 128 HA2 -0.16 0.03 0.24 -0.51 4.01 3.61 2ordA1 GLY 128 HA3 -0.10 0.06 0.85 -0.51 4.01 4.31 2ordA1 ARG 129 H -0.06 -0.04 0.16 -0.55 8.46 7.97 2ordA1 ARG 129 HA -0.16 0.29 0.55 -0.75 4.34 4.26 2ordA1 ARG 129 HB2 -0.04 -0.08 0.04 -0.04 1.90 1.78 2ordA1 ARG 129 HB3 -0.12 0.13 0.05 -0.04 1.80 1.82 2ordA1 ARG 129 HG2 0.11 -0.20 -0.13 -0.04 1.67 1.40 2ordA1 ARG 129 HG3 0.03 0.05 -0.02 -0.04 1.67 1.69 2ordA1 ARG 129 HD2 -0.13 0.11 0.01 -0.04 3.22 3.16 2ordA1 ARG 129 HD3 -0.10 0.03 -0.12 -0.04 3.22 2.98 2ordA1 THR 130 H -0.06 -0.16 0.05 -0.55 8.28 7.56 2ordA1 THR 130 HA -0.08 0.24 0.56 -0.75 4.39 4.36 2ordA1 THR 130 HB -0.02 0.05 0.10 -0.04 4.32 4.40 2ordA1 THR 130 HG23 -0.00 0.01 0.02 -0.04 1.22 1.21 2ordA1 LEU 131 H -0.06 0.18 0.12 -0.55 8.37 8.07 2ordA1 LEU 131 HA -0.10 0.18 -0.05 -0.75 4.35 3.63 2ordA1 LEU 131 HB2 -0.04 -0.03 0.10 -0.04 1.64 1.62 2ordA1 LEU 131 HB3 -0.05 0.07 0.04 -0.04 1.64 1.66 2ordA1 LEU 131 HG -0.06 -0.10 0.09 -0.04 1.64 1.53 2ordA1 LEU 131 HD13 -0.01 0.04 0.02 -0.04 0.93 0.95 2ordA1 LEU 131 HD23 -0.09 0.04 -0.04 -0.04 0.89 0.76 2ordA1 GLY 132 H -0.05 0.03 -0.18 -0.55 8.43 7.68 2ordA1 GLY 132 HA2 -0.12 0.19 0.54 -0.51 4.01 4.11 2ordA1 GLY 132 HA3 -0.05 0.05 0.26 -0.51 4.01 3.76 2ordA1 SER 133 H -0.07 0.02 -0.23 -0.55 8.46 7.63 2ordA1 SER 133 HA -0.12 0.07 0.20 -0.75 4.49 3.88 2ordA1 SER 133 HB2 -0.08 -0.07 -0.23 -0.04 3.95 3.53 2ordA1 SER 133 HB3 -0.08 0.04 -0.54 -0.04 3.93 3.31 2ordA1 LEU 134 H -0.14 0.49 -0.49 -0.55 8.37 7.69 2ordA1 LEU 134 HA -0.16 0.10 0.43 -0.75 4.35 3.97 2ordA1 LEU 134 HB2 -0.13 0.01 -0.22 -0.04 1.64 1.25 2ordA1 LEU 134 HB3 -0.11 0.03 -0.15 -0.04 1.64 1.37 2ordA1 LEU 134 HG -0.01 -0.01 -0.23 -0.04 1.64 1.34 2ordA1 LEU 134 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.81 2ordA1 LEU 134 HD23 -0.03 0.06 -0.04 -0.04 0.89 0.84 2ordA1 THR 135 H -0.26 0.32 -0.37 -0.55 8.28 7.42 2ordA1 THR 135 HA -0.18 0.08 0.54 -0.75 4.39 4.07 2ordA1 THR 135 HB -1.18 0.07 0.09 -0.04 4.32 3.27 2ordA1 THR 135 HG23 -0.52 0.05 -0.00 -0.04 1.22 0.70 2ordA1 ALA 136 H -0.34 0.28 -0.29 -0.55 8.40 7.49 2ordA1 ALA 136 HA 0.12 0.07 0.29 -0.75 4.34 4.07 2ordA1 ALA 136 HB3 -0.21 -0.02 -0.04 -0.04 1.41 1.10 2ordA1 THR 137 H -0.07 0.38 -0.35 -0.55 8.28 7.69 2ordA1 THR 137 HA -0.00 -0.19 0.20 -0.75 4.39 3.65 2ordA1 THR 137 HB -0.10 0.31 0.19 -0.04 4.32 4.68 2ordA1 THR 137 HG23 0.05 0.00 -0.07 -0.04 1.22 1.16 2ordA1 GLY 138 H -0.01 0.06 0.07 -0.55 8.43 8.00 2ordA1 GLY 138 HA2 -0.55 0.19 0.21 -0.51 4.01 3.34 2ordA1 GLY 138 HA3 -0.20 0.08 0.43 -0.51 4.01 3.81 2ordA1 GLN 139 H -0.11 0.65 -0.25 -0.55 8.47 8.21 2ordA1 GLN 139 HA -0.12 0.16 0.92 -0.75 4.36 4.57 2ordA1 GLN 139 HB2 0.05 0.02 0.06 -0.04 2.15 2.23 2ordA1 GLN 139 HB3 -0.25 -0.08 0.05 -0.04 2.02 1.70 2ordA1 GLN 139 HG2 -0.05 0.05 -0.14 -0.04 2.40 2.22 2ordA1 GLN 139 HG3 0.04 0.14 -0.45 -0.04 2.39 2.08 2ordA1 GLN 139 HE21 0.24 -0.10 -0.17 -0.04 6.97 6.90 2ordA1 GLN 139 HE22 0.23 0.36 -0.31 -0.04 7.69 7.93 2ordA1 PRO 140 HA -0.05 0.10 0.41 -0.51 4.44 4.40 2ordA1 PRO 140 HB2 -0.07 0.02 0.06 -0.04 2.28 2.26 2ordA1 PRO 140 HB3 -0.05 0.07 0.09 -0.04 2.02 2.09 2ordA1 PRO 140 HG2 -0.07 0.06 0.06 -0.04 2.03 2.05 2ordA1 PRO 140 HG3 -0.10 0.09 0.03 -0.04 2.03 2.02 2ordA1 PRO 140 HD2 -0.10 0.09 0.20 -0.04 3.68 3.83 2ordA1 PRO 140 HD3 -0.14 0.20 -0.06 -0.04 3.65 3.60 2ordA1 LYS 141 H -0.15 0.09 -0.28 -0.55 8.42 7.52 2ordA1 LYS 141 HA -0.06 0.09 0.31 -0.75 4.32 3.90 2ordA1 LYS 141 HB2 -0.11 0.05 0.07 -0.04 1.87 1.84 2ordA1 LYS 141 HB3 -0.15 -0.01 0.08 -0.04 1.79 1.67 2ordA1 LYS 141 HG2 -0.54 -0.09 -0.01 -0.04 1.46 0.77 2ordA1 LYS 141 HG3 -0.61 0.07 -0.18 -0.04 1.46 0.70 2ordA1 LYS 141 HD2 -0.19 0.03 -0.03 -0.04 1.69 1.46 2ordA1 LYS 141 HD3 -0.19 -0.00 0.00 -0.04 1.68 1.45 2ordA1 LYS 141 HE2 -0.47 -0.03 -0.02 -0.04 2.99 2.43 2ordA1 LYS 141 HE3 -0.52 0.02 -0.04 -0.04 2.99 2.41 2ordA1 TYR 142 H -0.10 0.26 -0.19 -0.55 8.29 7.70 2ordA1 TYR 142 HA 0.13 0.11 0.54 -0.75 4.56 4.58 2ordA1 TYR 142 HB2 0.06 0.15 0.06 -0.04 3.06 3.28 2ordA1 TYR 142 HB3 0.09 -0.01 0.06 -0.04 2.98 3.08 2ordA1 TYR 142 HD2 0.15 0.06 -0.05 -0.04 7.15 7.26 2ordA1 TYR 142 HE2 0.11 -0.01 -0.05 -0.04 6.85 6.87 2ordA1 GLN 143 H 0.09 0.25 -0.30 -0.55 8.47 7.96 2ordA1 GLN 143 HA 0.21 0.13 0.60 -0.75 4.36 4.54 2ordA1 GLN 143 HB2 0.02 0.00 0.08 -0.04 2.15 2.21 2ordA1 GLN 143 HB3 0.05 -0.06 -0.08 -0.04 2.02 1.89 2ordA1 GLN 143 HG2 0.03 0.10 -0.11 -0.04 2.40 2.38 2ordA1 GLN 143 HG3 0.04 0.02 -0.10 -0.04 2.39 2.30 2ordA1 GLN 143 HE21 0.04 -0.04 -0.05 -0.04 6.97 6.87 2ordA1 GLN 143 HE22 -0.03 0.42 0.14 -0.04 7.69 8.18 2ordA1 LYS 144 H 0.02 0.46 0.06 -0.55 8.42 8.39 2ordA1 LYS 144 HA -0.03 -0.03 0.16 -0.75 4.32 3.68 2ordA1 LYS 144 HB2 -0.05 0.08 0.13 -0.04 1.87 1.99 2ordA1 LYS 144 HB3 -0.07 -0.01 -0.03 -0.04 1.79 1.64 2ordA1 PRO 145 HA -0.31 0.06 0.43 -0.51 4.44 4.10 2ordA1 PRO 145 HB2 -2.06 0.04 -0.06 -0.04 2.28 0.16 2ordA1 PRO 145 HB3 -0.53 -0.01 0.09 -0.04 2.02 1.53 2ordA1 PRO 145 HG2 -0.32 0.05 0.00 -0.04 2.03 1.72 2ordA1 PRO 145 HG3 -0.24 -0.01 0.04 -0.04 2.03 1.78 2ordA1 PRO 145 HD2 -0.17 0.15 -0.45 -0.04 3.68 3.17 2ordA1 PRO 145 HD3 -0.11 0.07 0.04 -0.04 3.65 3.61 2ordA1 PHE 146 H -0.18 0.48 -0.47 -0.55 8.34 7.62 2ordA1 PHE 146 HA -0.01 0.17 0.63 -0.75 4.62 4.65 2ordA1 PHE 146 HB2 -0.01 0.06 -0.00 -0.04 3.15 3.16 2ordA1 PHE 146 HB3 -0.01 -0.08 0.06 -0.04 3.06 2.99 2ordA1 PHE 146 HD2 0.00 0.10 -0.07 -0.04 7.28 7.28 2ordA1 PHE 146 HE2 0.01 0.02 -0.04 -0.04 7.38 7.34 2ordA1 PHE 146 HZ -0.00 -0.03 -0.02 -0.04 7.32 7.22 2ordA1 GLU 147 H -0.01 0.25 -0.17 -0.55 8.60 8.12 2ordA1 GLU 147 HA 0.04 -0.08 0.26 -0.75 4.29 3.75 2ordA1 GLU 147 HB2 -0.01 0.13 0.06 -0.04 2.09 2.23 2ordA1 GLU 147 HB3 0.01 -0.06 0.03 -0.04 1.99 1.94 2ordA1 GLU 147 HG2 0.03 -0.13 -0.02 -0.04 2.34 2.18 2ordA1 GLU 147 HG3 0.03 0.18 -0.14 -0.04 2.34 2.37 2ordA1 PRO 148 HA 0.02 -0.08 0.40 -0.51 4.44 4.27 2ordA1 PRO 148 HB2 0.02 0.12 -0.01 -0.04 2.28 2.36 2ordA1 PRO 148 HB3 0.02 -0.03 0.10 -0.04 2.02 2.06 2ordA1 PRO 148 HG2 0.02 0.02 0.13 -0.04 2.03 2.16 2ordA1 PRO 148 HG3 0.01 -0.02 0.10 -0.04 2.03 2.08 2ordA1 PRO 148 HD2 0.02 0.13 0.37 -0.04 3.68 4.16 2ordA1 PRO 148 HD3 0.01 0.04 0.16 -0.04 3.65 3.82 2ordA1 LEU 149 H 0.02 0.04 0.06 -0.55 8.37 7.94 2ordA1 LEU 149 HA -0.00 0.20 0.70 -0.75 4.35 4.50 2ordA1 LEU 149 HB2 -0.01 0.01 0.04 -0.04 1.64 1.63 2ordA1 LEU 149 HB3 -0.08 -0.11 0.15 -0.04 1.64 1.56 2ordA1 LEU 149 HG 0.04 -0.07 -0.22 -0.04 1.64 1.34 2ordA1 LEU 149 HD13 0.01 -0.00 -0.15 -0.04 0.93 0.75 2ordA1 LEU 149 HD23 0.04 0.04 -0.17 -0.04 0.89 0.76 2ordA1 VAL 150 H -0.10 0.10 0.10 -0.55 8.24 7.79 2ordA1 VAL 150 HA 0.02 0.11 0.34 -0.75 4.13 3.85 2ordA1 VAL 150 HB -0.12 -0.04 0.12 -0.04 2.12 2.03 2ordA1 VAL 150 HG13 0.21 0.07 -0.06 -0.04 0.97 1.14 2ordA1 VAL 150 HG23 -0.03 -0.02 -0.03 -0.04 0.95 0.82 2ordA1 PRO 151 HA 0.12 0.03 0.59 -0.51 4.44 4.68 2ordA1 PRO 151 HB2 0.06 0.03 -0.06 -0.04 2.28 2.27 2ordA1 PRO 151 HB3 0.08 -0.01 0.10 -0.04 2.02 2.15 2ordA1 PRO 151 HG2 -0.00 0.01 0.07 -0.04 2.03 2.07 2ordA1 PRO 151 HG3 0.03 0.07 0.08 -0.04 2.03 2.17 2ordA1 PRO 151 HD2 0.02 0.05 0.19 -0.04 3.68 3.91 2ordA1 PRO 151 HD3 0.03 0.20 0.23 -0.04 3.65 4.07 2ordA1 GLY 152 H 0.15 0.11 0.17 -0.55 8.43 8.32 2ordA1 GLY 152 HA2 0.11 -0.01 0.27 -0.51 4.01 3.87 2ordA1 GLY 152 HA3 0.23 0.20 0.55 -0.51 4.01 4.48 2ordA1 PHE 153 H 0.26 0.13 0.02 -0.55 8.34 8.20 2ordA1 PHE 153 HA -0.15 0.34 1.02 -0.75 4.62 5.08 2ordA1 PHE 153 HB2 -0.09 -0.01 0.01 -0.04 3.15 3.02 2ordA1 PHE 153 HB3 -0.33 0.05 -0.11 -0.04 3.06 2.64 2ordA1 PHE 153 HD2 -0.09 0.05 -0.34 -0.04 7.28 6.85 2ordA1 PHE 153 HE2 -0.18 -0.05 -0.15 -0.04 7.38 6.96 2ordA1 PHE 153 HZ -0.13 -0.09 -0.09 -0.04 7.32 6.97 2ordA1 GLU 154 H -0.25 0.63 0.43 -0.55 8.60 8.87 2ordA1 GLU 154 HA -0.37 0.00 0.75 -0.75 4.29 3.91 2ordA1 GLU 154 HB2 -0.10 0.00 0.01 -0.04 2.09 1.96 2ordA1 GLU 154 HB3 -0.06 0.00 0.10 -0.04 1.99 1.99 2ordA1 GLU 154 HG2 -0.04 0.00 -0.01 -0.04 2.34 2.26 2ordA1 GLU 154 HG3 -0.08 -0.06 -0.61 -0.04 2.34 1.55 2ordA1 TYR 155 H -0.07 0.22 0.20 -0.55 8.29 8.08 2ordA1 TYR 155 HA -0.24 0.46 1.09 -0.75 4.56 5.11 2ordA1 TYR 155 HB2 -0.48 -0.03 0.02 -0.04 3.06 2.52 2ordA1 TYR 155 HB3 -0.82 -0.05 -0.06 -0.04 2.98 2.00 2ordA1 TYR 155 HD2 -0.08 0.00 -0.19 -0.04 7.15 6.84 2ordA1 TYR 155 HE2 0.01 0.10 -0.21 -0.04 6.85 6.71 2ordA1 PHE 156 H -0.68 0.48 0.40 -0.55 8.34 7.98 2ordA1 PHE 156 HA 0.12 0.19 0.83 -0.75 4.62 5.00 2ordA1 PHE 156 HB2 0.13 -0.06 -0.18 -0.04 3.15 2.99 2ordA1 PHE 156 HB3 0.07 0.14 -0.21 -0.04 3.06 3.02 2ordA1 PHE 156 HD2 0.15 0.09 -0.43 -0.04 7.28 7.05 2ordA1 PHE 156 HE2 0.31 -0.04 -0.32 -0.04 7.38 7.29 2ordA1 PHE 156 HZ 0.27 0.09 -0.18 -0.04 7.32 7.46 2ordA1 GLU 157 H 0.36 0.15 0.11 -0.55 8.60 8.67 2ordA1 GLU 157 HA 0.29 0.06 0.68 -0.75 4.29 4.58 2ordA1 GLU 157 HB2 0.19 0.02 0.12 -0.04 2.09 2.38 2ordA1 GLU 157 HB3 0.16 -0.09 0.15 -0.04 1.99 2.17 2ordA1 GLU 157 HG2 0.08 0.25 -0.15 -0.04 2.34 2.48 2ordA1 GLU 157 HG3 0.10 -0.00 0.05 -0.04 2.34 2.45 2ordA1 PHE 158 H 0.27 0.20 0.25 -0.55 8.34 8.51 2ordA1 PHE 158 HA 0.05 -0.01 0.48 -0.75 4.62 4.39 2ordA1 PHE 158 HB2 0.04 0.08 0.17 -0.04 3.15 3.39 2ordA1 PHE 158 HB3 -0.03 0.04 0.08 -0.04 3.06 3.11 2ordA1 PHE 158 HD2 0.10 -0.00 -0.08 -0.04 7.28 7.26 2ordA1 PHE 158 HE2 0.11 0.12 -0.27 -0.04 7.38 7.30 2ordA1 PHE 158 HZ 0.06 0.12 -0.08 -0.04 7.32 7.38 2ordA1 ASN 159 H -2.25 0.13 0.14 -0.55 8.53 5.99 2ordA1 ASN 159 HA -1.63 -0.07 0.31 -0.75 4.76 2.61 2ordA1 ASN 159 HB2 -0.21 0.25 -0.23 -0.04 2.88 2.64 2ordA1 ASN 159 HB3 -0.23 -0.01 0.20 -0.04 2.79 2.71 2ordA1 ASN 159 HD21 0.05 0.43 0.09 -0.04 7.03 7.56 2ordA1 ASN 159 HD22 0.04 0.05 -0.08 -0.04 7.74 7.71 2ordA1 ASN 160 H -0.41 0.47 -0.44 -0.55 8.53 7.61 2ordA1 ASN 160 HA -0.03 0.14 0.83 -0.75 4.76 4.94 2ordA1 ASN 160 HB2 0.01 0.12 -0.08 -0.04 2.88 2.89 2ordA1 ASN 160 HB3 0.09 0.07 0.18 -0.04 2.79 3.09 2ordA1 ASN 160 HD21 0.05 0.04 0.00 -0.04 7.03 7.08 2ordA1 ASN 160 HD22 0.05 0.06 0.01 -0.04 7.74 7.83 2ordA1 VAL 161 H 0.10 0.28 0.08 -0.55 8.24 8.15 2ordA1 VAL 161 HA 0.25 0.09 0.29 -0.75 4.13 4.01 2ordA1 VAL 161 HB 0.07 -0.02 0.11 -0.04 2.12 2.25 2ordA1 VAL 161 HG13 0.03 0.03 -0.16 -0.04 0.97 0.82 2ordA1 VAL 161 HG23 0.16 0.03 -0.05 -0.04 0.95 1.04 2ordA1 GLU 162 H 0.06 0.10 -0.10 -0.55 8.60 8.11 2ordA1 GLU 162 HA 0.03 0.13 0.38 -0.75 4.29 4.08 2ordA1 GLU 162 HB2 0.03 0.03 0.07 -0.04 2.09 2.17 2ordA1 GLU 162 HB3 0.04 -0.02 0.05 -0.04 1.99 2.02 2ordA1 GLU 162 HG2 0.03 0.03 -0.02 -0.04 2.34 2.33 2ordA1 GLU 162 HG3 0.03 0.02 -0.17 -0.04 2.34 2.18 2ordA1 ASP 163 H 0.08 0.06 -0.32 -0.55 8.40 7.67 2ordA1 ASP 163 HA 0.08 0.11 0.39 -0.75 4.63 4.46 2ordA1 ASP 163 HB2 0.11 -0.03 0.10 -0.04 2.71 2.85 2ordA1 ASP 163 HB3 0.18 0.09 0.13 -0.04 2.70 3.07 2ordA1 LEU 164 H 0.09 0.44 -0.13 -0.55 8.37 8.22 2ordA1 LEU 164 HA -0.20 0.03 0.40 -0.75 4.35 3.82 2ordA1 LEU 164 HB2 -0.27 -0.06 0.00 -0.04 1.64 1.28 2ordA1 LEU 164 HB3 -0.09 0.10 0.09 -0.04 1.64 1.70 2ordA1 LEU 164 HG -0.30 0.08 -0.32 -0.04 1.64 1.06 2ordA1 LEU 164 HD13 -0.87 -0.00 -0.09 -0.04 0.93 -0.08 2ordA1 LEU 164 HD23 -0.59 -0.03 -0.12 -0.04 0.89 0.12 2ordA1 ARG 165 H -0.03 0.45 -0.17 -0.55 8.46 8.16 2ordA1 ARG 165 HA -0.08 0.04 0.17 -0.75 4.34 3.71 2ordA1 ARG 165 HB2 -0.02 -0.00 0.06 -0.04 1.90 1.91 2ordA1 ARG 165 HB3 -0.00 0.01 0.10 -0.04 1.80 1.87 2ordA1 ARG 165 HG2 0.02 0.06 -0.04 -0.04 1.67 1.67 2ordA1 ARG 165 HG3 0.02 -0.03 -0.02 -0.04 1.67 1.60 2ordA1 ARG 165 HD2 0.04 0.00 -0.07 -0.04 3.22 3.15 2ordA1 ARG 165 HD3 0.02 -0.07 -0.05 -0.04 3.22 3.08 2ordA1 ARG 166 H -0.00 0.43 -0.25 -0.55 8.46 8.08 2ordA1 ARG 166 HA -0.02 0.05 0.30 -0.75 4.34 3.91 2ordA1 ARG 166 HB2 0.01 -0.06 0.09 -0.04 1.90 1.90 2ordA1 ARG 166 HB3 0.01 0.01 0.11 -0.04 1.80 1.89 2ordA1 ARG 166 HG2 0.04 0.08 0.11 -0.04 1.67 1.86 2ordA1 ARG 166 HG3 0.03 0.03 -0.26 -0.04 1.67 1.43 2ordA1 ARG 166 HD2 0.04 -0.03 -0.04 -0.04 3.22 3.15 2ordA1 ARG 166 HD3 0.03 -0.03 -0.02 -0.04 3.22 3.16 2ordA1 LYS 167 H -0.04 0.34 -0.51 -0.55 8.42 7.66 2ordA1 LYS 167 HA -0.04 0.09 0.58 -0.75 4.32 4.20 2ordA1 LYS 167 HB2 0.03 0.11 0.07 -0.04 1.87 2.05 2ordA1 LYS 167 HB3 0.02 -0.08 0.01 -0.04 1.79 1.69 2ordA1 LYS 167 HG2 0.04 -0.07 -0.03 -0.04 1.46 1.37 2ordA1 LYS 167 HG3 0.04 -0.03 -0.17 -0.04 1.46 1.27 2ordA1 LYS 167 HD2 0.16 0.11 -0.01 -0.04 1.69 1.90 2ordA1 LYS 167 HD3 0.17 -0.00 -0.16 -0.04 1.68 1.65 2ordA1 LYS 167 HE2 0.11 -0.04 0.04 -0.04 2.99 3.05 2ordA1 LYS 167 HE3 0.10 -0.04 0.00 -0.04 2.99 3.02 2ordA1 SER 169 HA -0.18 -0.01 0.20 -0.75 4.49 3.75 2ordA1 SER 169 HB2 -0.05 -0.08 0.07 -0.04 3.95 3.86 2ordA1 SER 169 HB3 -0.11 0.10 -0.21 -0.04 3.93 3.67 2ordA1 GLU 170 H 0.08 0.07 0.11 -0.55 8.60 8.32 2ordA1 GLU 170 HA 0.15 0.31 0.51 -0.75 4.29 4.51 2ordA1 GLU 170 HB2 0.03 0.06 0.11 -0.04 2.09 2.26 2ordA1 GLU 170 HB3 0.09 -0.01 0.12 -0.04 1.99 2.15 2ordA1 GLU 170 HG2 0.02 -0.09 0.05 -0.04 2.34 2.28 2ordA1 GLU 170 HG3 -0.01 0.01 -0.25 -0.04 2.34 2.06 2ordA1 ASP 171 H -0.06 -0.01 -0.38 -0.55 8.40 7.41 2ordA1 ASP 171 HA -0.09 0.10 0.52 -0.75 4.63 4.41 2ordA1 ASP 171 HB2 -0.14 0.01 -0.01 -0.04 2.71 2.53 2ordA1 ASP 171 HB3 -0.24 0.07 0.15 -0.04 2.70 2.64 2ordA1 VAL 172 H -0.08 0.52 -0.38 -0.55 8.24 7.76 2ordA1 VAL 172 HA -0.12 -0.01 0.64 -0.75 4.13 3.88 2ordA1 VAL 172 HB -0.10 0.24 -0.01 -0.04 2.12 2.20 2ordA1 VAL 172 HG13 -0.07 -0.05 -0.29 -0.04 0.97 0.51 2ordA1 VAL 172 HG23 -0.14 -0.05 -0.19 -0.04 0.95 0.53 2ordA1 CYS 173 H -0.07 0.62 0.21 -0.55 8.50 8.71 2ordA1 CYS 173 HA 0.05 0.33 0.92 -0.75 4.58 5.13 2ordA1 CYS 173 HB2 0.10 0.05 0.15 -0.04 2.97 3.22 2ordA1 CYS 173 HB3 0.03 0.20 -0.08 -0.04 2.97 3.08 2ordA1 ALA 174 H -0.03 0.32 0.19 -0.55 8.40 8.33 2ordA1 ALA 174 HA -0.06 0.17 0.57 -0.75 4.34 4.26 2ordA1 ALA 174 HB3 0.04 -0.01 -0.06 -0.04 1.41 1.34 2ordA1 VAL 175 H -0.06 0.62 0.25 -0.55 8.24 8.49 2ordA1 VAL 175 HA 0.16 0.21 0.92 -0.75 4.13 4.67 2ordA1 VAL 175 HB -0.06 -0.05 0.07 -0.04 2.12 2.03 2ordA1 VAL 175 HG13 0.06 -0.03 -0.23 -0.04 0.97 0.74 2ordA1 VAL 175 HG23 -0.07 0.01 -0.20 -0.04 0.95 0.65 2ordA1 PHE 176 H 0.43 0.85 0.36 -0.55 8.34 9.42 2ordA1 PHE 176 HA 0.07 0.21 0.99 -0.75 4.62 5.13 2ordA1 PHE 176 HB2 0.00 0.11 0.16 -0.04 3.15 3.38 2ordA1 PHE 176 HB3 -0.25 -0.12 -0.11 -0.04 3.06 2.54 2ordA1 PHE 176 HD2 -0.23 -0.02 -0.20 -0.04 7.28 6.79 2ordA1 PHE 176 HE2 -0.06 -0.01 -0.14 -0.04 7.38 7.13 2ordA1 PHE 176 HZ -0.03 -0.05 -0.35 -0.04 7.32 6.85 2ordA1 LEU 177 H 0.27 0.66 0.36 -0.55 8.37 9.11 2ordA1 LEU 177 HA 0.48 0.06 0.84 -0.75 4.35 4.98 2ordA1 LEU 177 HB2 0.39 0.03 -0.08 -0.04 1.64 1.94 2ordA1 LEU 177 HB3 0.32 0.05 -0.24 -0.04 1.64 1.72 2ordA1 LEU 177 HG 0.42 0.06 -0.55 -0.04 1.64 1.52 2ordA1 LEU 177 HD13 0.04 -0.00 -0.17 -0.04 0.93 0.76 2ordA1 LEU 177 HD23 0.78 -0.01 -0.01 -0.04 0.89 1.61 2ordA1 GLU 178 H 0.32 0.12 0.12 -0.55 8.60 8.61 2ordA1 GLU 178 HA 0.18 0.30 0.89 -0.75 4.29 4.90 2ordA1 GLU 178 HB2 0.02 -0.05 0.02 -0.04 2.09 2.04 2ordA1 GLU 178 HB3 0.07 0.21 -0.09 -0.04 1.99 2.14 2ordA1 GLU 178 HG2 0.12 0.06 0.16 -0.04 2.34 2.65 2ordA1 GLU 178 HG3 0.16 -0.06 0.07 -0.04 2.34 2.47 2ordA1 PRO 179 HA -0.19 0.07 0.45 -0.51 4.44 4.27 2ordA1 PRO 179 HB2 0.05 -0.00 -0.03 -0.04 2.28 2.26 2ordA1 PRO 179 HB3 -0.29 0.07 -0.04 -0.04 2.02 1.73 2ordA1 PRO 179 HG2 -0.12 -0.07 -0.03 -0.04 2.03 1.77 2ordA1 PRO 179 HG3 -1.11 0.09 -0.04 -0.04 2.03 0.93 2ordA1 PRO 179 HD2 0.06 0.10 0.12 -0.04 3.68 3.92 2ordA1 PRO 179 HD3 -0.03 0.21 0.11 -0.04 3.65 3.90 2ordA1 ILE 180 H 0.10 0.14 -0.23 -0.55 8.25 7.71 2ordA1 ILE 180 HA 0.18 0.22 0.61 -0.75 4.18 4.44 2ordA1 ILE 180 HB 0.09 -0.07 -0.03 -0.04 1.89 1.84 2ordA1 ILE 180 HG12 0.21 0.06 -0.04 -0.04 1.49 1.68 2ordA1 ILE 180 HG13 0.22 -0.19 -0.48 -0.04 1.21 0.73 2ordA1 ILE 180 HG23 0.07 0.05 -0.37 -0.04 0.93 0.64 2ordA1 ILE 180 HD13 0.11 0.03 -0.10 -0.04 0.88 0.87 2ordA1 GLN 181 H -0.14 0.64 0.05 -0.55 8.47 8.48 2ordA1 GLN 181 HA -0.12 -0.04 0.54 -0.75 4.36 3.99 2ordA1 GLN 181 HB2 -0.33 0.07 0.05 -0.04 2.15 1.90 2ordA1 GLN 181 HB3 -0.22 -0.08 -0.04 -0.04 2.02 1.64 2ordA1 GLN 181 HG2 -0.47 -0.12 0.04 -0.04 2.40 1.81 2ordA1 GLN 181 HG3 -1.63 0.14 0.02 -0.04 2.39 0.88 2ordA1 GLN 181 HE21 -0.18 0.31 -0.15 -0.04 6.97 6.90 2ordA1 GLN 181 HE22 -0.28 -0.13 -0.02 -0.04 7.69 7.21 2ordA1 GLY 182 H -0.03 0.03 0.19 -0.55 8.43 8.07 2ordA1 GLY 182 HA2 -0.01 0.28 0.66 -0.51 4.01 4.44 2ordA1 GLY 182 HA3 0.00 0.07 0.31 -0.51 4.01 3.87 2ordA1 GLU 183 H -0.03 0.08 0.16 -0.55 8.60 8.27 2ordA1 GLU 183 HA -0.07 0.18 0.32 -0.75 4.29 3.97 2ordA1 GLU 183 HB2 -0.01 -0.00 0.04 -0.04 2.09 2.08 2ordA1 GLU 183 HB3 -0.10 0.06 0.03 -0.04 1.99 1.94 2ordA1 GLU 183 HG2 -0.25 -0.08 0.08 -0.04 2.34 2.06 2ordA1 GLU 183 HG3 -0.98 0.02 0.01 -0.04 2.34 1.35 2ordA1 SER 184 H -0.04 -0.03 -0.44 -0.55 8.46 7.40 2ordA1 SER 184 HA -0.03 0.05 0.48 -0.75 4.49 4.24 2ordA1 SER 184 HB2 -0.06 0.00 0.05 -0.04 3.95 3.90 2ordA1 SER 184 HB3 -0.06 0.29 0.06 -0.04 3.93 4.17 2ordA1 GLY 185 H -0.03 0.38 -0.48 -0.55 8.43 7.75 2ordA1 GLY 185 HA2 -0.01 0.00 0.04 -0.51 4.01 3.53 2ordA1 GLY 185 HA3 -0.02 0.29 0.65 -0.51 4.01 4.42 2ordA1 ILE 186 H -0.02 0.08 -0.03 -0.55 8.25 7.73 2ordA1 ILE 186 HA -0.00 0.20 0.36 -0.75 4.18 3.98 2ordA1 ILE 186 HB -0.01 0.11 0.09 -0.04 1.89 2.04 2ordA1 ILE 186 HG12 -0.00 -0.13 -0.42 -0.04 1.49 0.90 2ordA1 ILE 186 HG13 0.01 0.16 -0.46 -0.04 1.21 0.88 2ordA1 ILE 186 HG23 0.02 -0.01 -0.15 -0.04 0.93 0.75 2ordA1 ILE 186 HD13 0.01 -0.01 -0.07 -0.04 0.88 0.77 2ordA1 VAL 187 H -0.03 0.30 -0.04 -0.55 8.24 7.91 2ordA1 VAL 187 HA 0.05 0.31 0.82 -0.75 4.13 4.55 2ordA1 VAL 187 HB -0.14 -0.21 0.03 -0.04 2.12 1.76 2ordA1 VAL 187 HG13 0.17 0.03 -0.18 -0.04 0.97 0.95 2ordA1 VAL 187 HG23 -0.03 0.00 -0.46 -0.04 0.95 0.42 2ordA1 PRO 188 HA 0.24 -0.00 0.72 -0.51 4.44 4.89 2ordA1 PRO 188 HB2 0.16 0.04 -0.00 -0.04 2.28 2.43 2ordA1 PRO 188 HB3 0.20 0.06 0.08 -0.04 2.02 2.32 2ordA1 PRO 188 HG2 0.07 0.08 0.08 -0.04 2.03 2.22 2ordA1 PRO 188 HG3 0.09 -0.02 -0.01 -0.04 2.03 2.04 2ordA1 PRO 188 HD2 0.08 0.11 0.14 -0.04 3.68 3.97 2ordA1 PRO 188 HD3 0.06 0.30 -0.16 -0.04 3.65 3.80 2ordA1 ALA 189 H 0.30 0.64 0.39 -0.55 8.40 9.18 2ordA1 ALA 189 HA -0.12 -0.04 0.58 -0.75 4.34 4.00 2ordA1 ALA 189 HB3 -0.11 -0.02 0.12 -0.04 1.41 1.36 2ordA1 THR 190 H -0.03 0.03 0.19 -0.55 8.28 7.92 2ordA1 THR 190 HA 0.16 0.27 0.80 -0.75 4.39 4.87 2ordA1 THR 190 HB 0.08 -0.01 0.15 -0.04 4.32 4.50 2ordA1 THR 190 HG23 0.02 0.06 0.08 -0.04 1.22 1.34 2ordA1 LYS 191 H 0.19 0.25 0.13 -0.55 8.42 8.44 2ordA1 LYS 191 HA 0.25 0.11 0.41 -0.75 4.32 4.34 2ordA1 LYS 191 HB2 0.21 0.10 0.13 -0.04 1.87 2.27 2ordA1 LYS 191 HB3 0.12 -0.04 0.09 -0.04 1.79 1.91 2ordA1 LYS 191 HG2 0.11 -0.09 -0.13 -0.04 1.46 1.31 2ordA1 LYS 191 HG3 0.23 0.10 0.07 -0.04 1.46 1.82 2ordA1 LYS 191 HD2 0.09 0.03 0.04 -0.04 1.69 1.81 2ordA1 LYS 191 HD3 0.07 -0.08 -0.01 -0.04 1.68 1.63 2ordA1 LYS 191 HE2 0.08 0.11 0.02 -0.04 2.99 3.16 2ordA1 LYS 191 HE3 0.06 -0.09 0.00 -0.04 2.99 2.92 2ordA1 GLU 192 H 0.09 0.11 -0.10 -0.55 8.60 8.16 2ordA1 GLU 192 HA 0.04 0.13 0.44 -0.75 4.29 4.15 2ordA1 GLU 192 HB2 0.05 0.08 0.09 -0.04 2.09 2.26 2ordA1 GLU 192 HB3 0.07 -0.05 0.06 -0.04 1.99 2.03 2ordA1 GLU 192 HG2 0.06 -0.04 -0.33 -0.04 2.34 2.00 2ordA1 GLU 192 HG3 0.03 0.04 -0.01 -0.04 2.34 2.37 2ordA1 PHE 193 H 0.15 0.09 -0.31 -0.55 8.34 7.71 2ordA1 PHE 193 HA -0.07 0.05 0.42 -0.75 4.62 4.26 2ordA1 PHE 193 HB2 -0.12 0.02 0.08 -0.04 3.15 3.10 2ordA1 PHE 193 HB3 -0.19 0.13 0.13 -0.04 3.06 3.08 2ordA1 PHE 193 HD2 -0.26 0.04 -0.16 -0.04 7.28 6.86 2ordA1 PHE 193 HE2 -0.11 0.13 -0.20 -0.04 7.38 7.15 2ordA1 PHE 193 HZ -0.01 0.11 -0.11 -0.04 7.32 7.27 2ordA1 LEU 194 H -0.03 0.46 -0.14 -0.55 8.37 8.11 2ordA1 LEU 194 HA -0.20 0.02 0.47 -0.75 4.35 3.88 2ordA1 LEU 194 HB2 -0.09 0.13 0.05 -0.04 1.64 1.69 2ordA1 LEU 194 HB3 0.02 -0.01 -0.07 -0.04 1.64 1.54 2ordA1 LEU 194 HG -0.31 0.12 -0.03 -0.04 1.64 1.38 2ordA1 LEU 194 HD13 -0.94 0.01 -0.07 -0.04 0.93 -0.11 2ordA1 LEU 194 HD23 -0.17 -0.02 -0.11 -0.04 0.89 0.54 2ordA1 GLU 195 H -0.02 0.63 -0.16 -0.55 8.60 8.51 2ordA1 GLU 195 HA -0.02 0.04 0.44 -0.75 4.29 3.99 2ordA1 GLU 195 HB2 0.00 0.04 0.16 -0.04 2.09 2.26 2ordA1 GLU 195 HB3 -0.01 -0.04 -0.02 -0.04 1.99 1.89 2ordA1 GLU 195 HG2 0.03 0.01 0.01 -0.04 2.34 2.34 2ordA1 GLU 195 HG3 0.05 0.10 0.02 -0.04 2.34 2.47 2ordA1 GLU 196 H -0.10 0.55 -0.20 -0.55 8.60 8.31 2ordA1 GLU 196 HA -0.08 0.03 0.51 -0.75 4.29 4.00 2ordA1 GLU 196 HB2 -0.06 0.00 0.09 -0.04 2.09 2.09 2ordA1 GLU 196 HB3 -0.22 0.11 0.16 -0.04 1.99 2.00 2ordA1 GLU 196 HG2 -0.08 -0.08 -0.04 -0.04 2.34 2.11 2ordA1 GLU 196 HG3 -0.16 0.01 -0.36 -0.04 2.34 1.79 2ordA1 ALA 197 H -0.35 0.53 -0.13 -0.55 8.40 7.90 2ordA1 ALA 197 HA -0.26 0.03 0.35 -0.75 4.34 3.70 2ordA1 ALA 197 HB3 -0.32 0.02 0.01 -0.04 1.41 1.08 2ordA1 ARG 198 H -0.12 0.48 -0.34 -0.55 8.46 7.92 2ordA1 ARG 198 HA -0.16 -0.01 0.41 -0.75 4.34 3.82 2ordA1 ARG 198 HB2 -0.11 -0.02 0.03 -0.04 1.90 1.76 2ordA1 ARG 198 HB3 -0.07 0.16 0.16 -0.04 1.80 2.00 2ordA1 ARG 198 HG2 -0.08 -0.02 -0.00 -0.04 1.67 1.53 2ordA1 ARG 198 HG3 -0.09 0.00 -0.21 -0.04 1.67 1.32 2ordA1 ARG 198 HD2 -0.22 0.06 0.00 -0.04 3.22 3.02 2ordA1 ARG 198 HD3 -0.16 0.00 0.03 -0.04 3.22 3.05 2ordA1 LYS 199 H -0.08 0.50 -0.08 -0.55 8.42 8.20 2ordA1 LYS 199 HA -0.06 0.02 0.46 -0.75 4.32 3.99 2ordA1 LYS 199 HB2 -0.05 0.07 0.17 -0.04 1.87 2.02 2ordA1 LYS 199 HB3 -0.04 -0.04 0.02 -0.04 1.79 1.69 2ordA1 LYS 199 HG2 -0.04 -0.04 0.04 -0.04 1.46 1.38 2ordA1 LYS 199 HG3 -0.05 0.25 0.11 -0.04 1.46 1.74 2ordA1 LYS 199 HD2 -0.03 -0.03 -0.02 -0.04 1.69 1.57 2ordA1 LYS 199 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.58 2ordA1 LYS 199 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2ordA1 LYS 199 HE3 -0.02 0.04 -0.05 -0.04 2.99 2.92 2ordA1 LEU 200 H -0.07 0.66 -0.15 -0.55 8.37 8.26 2ordA1 LEU 200 HA 0.08 0.01 0.37 -0.75 4.35 4.05 2ordA1 LEU 200 HB2 -0.10 0.04 0.04 -0.04 1.64 1.58 2ordA1 LEU 200 HB3 -0.00 0.04 -0.12 -0.04 1.64 1.51 2ordA1 LEU 200 HG -0.05 0.06 -0.01 -0.04 1.64 1.61 2ordA1 LEU 200 HD13 -0.14 -0.02 -0.22 -0.04 0.93 0.51 2ordA1 LEU 200 HD23 0.08 0.00 -0.04 -0.04 0.89 0.89 2ordA1 CYS 201 H -0.08 0.56 -0.19 -0.55 8.50 8.24 2ordA1 CYS 201 HA -0.02 0.01 0.31 -0.75 4.58 4.13 2ordA1 CYS 201 HB2 -0.14 0.06 0.10 -0.04 2.97 2.94 2ordA1 CYS 201 HB3 -0.13 0.24 -0.09 -0.04 2.97 2.95 2ordA1 ASP 202 H -0.07 0.47 -0.24 -0.55 8.40 8.01 2ordA1 ASP 202 HA -0.06 0.02 0.47 -0.75 4.63 4.30 2ordA1 ASP 202 HB2 -0.06 0.12 0.20 -0.04 2.71 2.93 2ordA1 ASP 202 HB3 -0.06 -0.07 0.05 -0.04 2.70 2.58 2ordA1 GLU 203 H -0.04 0.54 -0.08 -0.55 8.60 8.47 2ordA1 GLU 203 HA -0.13 -0.01 0.31 -0.75 4.29 3.70 2ordA1 GLU 203 HB2 -0.10 0.07 0.12 -0.04 2.09 2.14 2ordA1 GLU 203 HB3 -0.36 -0.06 -0.02 -0.04 1.99 1.51 2ordA1 GLU 203 HG2 -0.11 -0.07 0.01 -0.04 2.34 2.13 2ordA1 GLU 203 HG3 -0.07 0.13 0.07 -0.04 2.34 2.43 2ordA1 TYR 204 H 0.09 0.52 -0.19 -0.55 8.29 8.15 2ordA1 TYR 204 HA -0.03 0.07 0.68 -0.75 4.56 4.52 2ordA1 TYR 204 HB2 -0.06 0.04 -0.03 -0.04 3.06 2.98 2ordA1 TYR 204 HB3 -0.04 0.14 -0.02 -0.04 2.98 3.02 2ordA1 TYR 204 HD2 -0.05 0.03 -0.19 -0.04 7.15 6.90 2ordA1 TYR 204 HE2 -0.04 -0.10 -0.04 -0.04 6.85 6.62 2ordA1 ASP 205 H 0.01 0.24 -0.44 -0.55 8.40 7.66 2ordA1 ASP 205 HA 0.04 0.00 0.32 -0.75 4.63 4.24 2ordA1 ASP 205 HB2 0.02 -0.05 -0.07 -0.04 2.71 2.58 2ordA1 ASP 205 HB3 0.05 0.16 0.14 -0.04 2.70 3.01 2ordA1 ALA 206 H 0.01 0.48 0.05 -0.55 8.40 8.39 2ordA1 ALA 206 HA 0.03 0.28 0.72 -0.75 4.34 4.61 2ordA1 ALA 206 HB3 -0.02 -0.01 -0.37 -0.04 1.41 0.97 2ordA1 LEU 207 H -0.13 0.77 0.19 -0.55 8.37 8.65 2ordA1 LEU 207 HA -0.29 0.06 0.76 -0.75 4.35 4.13 2ordA1 LEU 207 HB2 -0.21 -0.01 0.14 -0.04 1.64 1.52 2ordA1 LEU 207 HB3 -0.30 -0.12 -0.10 -0.04 1.64 1.09 2ordA1 LEU 207 HG -0.43 0.25 0.07 -0.04 1.64 1.48 2ordA1 LEU 207 HD13 -0.26 -0.03 -0.10 -0.04 0.93 0.50 2ordA1 LEU 207 HD23 -0.87 0.00 -0.19 -0.04 0.89 -0.21 2ordA1 LEU 208 H -0.29 0.14 0.20 -0.55 8.37 7.87 2ordA1 LEU 208 HA -0.23 0.21 0.77 -0.75 4.35 4.35 2ordA1 LEU 208 HB2 -0.27 0.14 0.03 -0.04 1.64 1.50 2ordA1 LEU 208 HB3 -0.44 -0.20 0.23 -0.04 1.64 1.20 2ordA1 LEU 208 HG -0.77 -0.08 -0.29 -0.04 1.64 0.46 2ordA1 LEU 208 HD13 -0.07 0.05 -0.11 -0.04 0.93 0.76 2ordA1 LEU 208 HD23 -0.35 0.02 -0.22 -0.04 0.89 0.30 2ordA1 VAL 209 H -0.28 0.80 0.37 -0.55 8.24 8.58 2ordA1 VAL 209 HA -0.35 0.23 0.98 -0.75 4.13 4.23 2ordA1 VAL 209 HB -1.14 -0.01 0.14 -0.04 2.12 1.07 2ordA1 VAL 209 HG13 -0.63 -0.04 -0.26 -0.04 0.97 -0.01 2ordA1 VAL 209 HG23 -0.59 0.04 -0.22 -0.04 0.95 0.15 2ordA1 PHE 210 H -0.13 0.59 0.36 -0.55 8.34 8.61 2ordA1 PHE 210 HA 0.01 0.37 1.12 -0.75 4.62 5.37 2ordA1 PHE 210 HB2 -0.05 0.01 0.24 -0.04 3.15 3.31 2ordA1 PHE 210 HB3 0.07 -0.07 0.01 -0.04 3.06 3.03 2ordA1 PHE 210 HD2 0.01 0.03 -0.08 -0.04 7.28 7.21 2ordA1 PHE 210 HE2 -0.02 0.15 -0.13 -0.04 7.38 7.34 2ordA1 PHE 210 HZ -0.10 0.02 -0.17 -0.04 7.32 7.03 2ordA1 ASP 211 H 0.26 0.64 0.24 -0.55 8.40 9.00 2ordA1 ASP 211 HA 0.19 0.02 0.78 -0.75 4.63 4.87 2ordA1 ASP 211 HB2 0.37 0.06 0.02 -0.04 2.71 3.12 2ordA1 ASP 211 HB3 0.39 0.02 0.13 -0.04 2.70 3.19 2ordA1 GLU 212 H 0.19 0.65 0.28 -0.55 8.60 9.18 2ordA1 GLU 212 HA 0.20 0.07 0.85 -0.75 4.29 4.66 2ordA1 GLU 212 HB2 0.31 0.22 0.18 -0.04 2.09 2.76 2ordA1 GLU 212 HB3 0.44 -0.06 0.20 -0.04 1.99 2.53 2ordA1 GLU 212 HG2 0.22 0.04 -0.19 -0.04 2.34 2.37 2ordA1 GLU 212 HG3 0.29 0.09 -0.10 -0.04 2.34 2.58 2ordA1 VAL 213 H 0.19 0.10 -0.26 -0.55 8.24 7.72 2ordA1 VAL 213 HA 0.16 -0.14 0.42 -0.75 4.13 3.82 2ordA1 VAL 213 HB 0.17 0.04 0.04 -0.04 2.12 2.33 2ordA1 VAL 213 HG13 0.13 -0.01 -0.13 -0.04 0.97 0.92 2ordA1 VAL 213 HG23 0.17 -0.01 -0.14 -0.04 0.95 0.92 2ordA1 GLN 214 H 0.13 0.02 -0.14 -0.55 8.47 7.93 2ordA1 GLN 214 HA 0.07 0.27 0.75 -0.75 4.36 4.70 2ordA1 GLN 214 HB2 0.08 -0.10 0.01 -0.04 2.15 2.10 2ordA1 GLN 214 HB3 0.07 -0.02 0.05 -0.04 2.02 2.08 2ordA1 GLN 214 HG2 0.04 0.11 -0.20 -0.04 2.40 2.31 2ordA1 GLN 214 HG3 0.03 0.10 -0.01 -0.04 2.39 2.47 2ordA1 GLN 214 HE21 -0.02 -0.08 -0.05 -0.04 6.97 6.77 2ordA1 GLN 214 HE22 0.04 -0.06 -0.01 -0.04 7.69 7.62 2ordA1 CYS 215 H 0.12 -0.08 -0.03 -0.55 8.50 7.96 2ordA1 CYS 215 HA 0.06 0.31 0.58 -0.75 4.58 4.78 2ordA1 CYS 215 HB2 0.10 0.03 0.10 -0.04 2.97 3.16 2ordA1 CYS 215 HB3 0.09 0.07 0.03 -0.04 2.97 3.12 2ordA1 GLY 216 H 0.13 0.20 -0.41 -0.55 8.43 7.81 2ordA1 GLY 216 HA2 0.06 0.01 0.50 -0.51 4.01 4.07 2ordA1 GLY 216 HA3 0.24 0.08 0.34 -0.51 4.01 4.15 2ordA1 GLY 218 HA2 -0.09 -0.02 0.05 -0.51 4.01 3.45 2ordA1 GLY 218 HA3 -0.05 -0.06 0.20 -0.51 4.01 3.59 2ordA1 ARG 219 H -0.06 0.40 -0.58 -0.55 8.46 7.66 2ordA1 ARG 219 HA -0.02 0.03 0.15 -0.75 4.34 3.75 2ordA1 ARG 219 HB2 -0.02 0.05 0.12 -0.04 1.90 2.00 2ordA1 ARG 219 HB3 -0.00 0.05 0.00 -0.04 1.80 1.80 2ordA1 ARG 219 HG2 -0.00 -0.09 -0.10 -0.04 1.67 1.44 2ordA1 ARG 219 HG3 -0.03 -0.02 0.10 -0.04 1.67 1.69 2ordA1 ARG 219 HD2 0.00 0.05 0.00 -0.04 3.22 3.24 2ordA1 ARG 219 HD3 -0.01 0.15 -0.03 -0.04 3.22 3.28 2ordA1 THR 220 H -0.01 0.18 -0.30 -0.55 8.28 7.60 2ordA1 THR 220 HA 0.00 0.19 0.59 -0.75 4.39 4.42 2ordA1 THR 220 HB 0.00 0.05 0.06 -0.04 4.32 4.38 2ordA1 THR 220 HG23 0.06 0.03 -0.01 -0.04 1.22 1.26 2ordA1 GLY 221 H -0.01 0.54 -0.41 -0.55 8.43 8.00 2ordA1 GLY 221 HA2 -0.01 0.04 0.28 -0.51 4.01 3.81 2ordA1 GLY 221 HA3 -0.01 0.15 0.74 -0.51 4.01 4.37 2ordA1 LYS 222 H -0.02 0.07 -0.36 -0.55 8.42 7.56 2ordA1 LYS 222 HA -0.02 0.18 0.53 -0.75 4.32 4.26 2ordA1 LYS 222 HB2 -0.03 -0.00 -0.16 -0.04 1.87 1.64 2ordA1 LYS 222 HB3 -0.04 -0.10 0.04 -0.04 1.79 1.66 2ordA1 LYS 222 HG2 -0.02 0.04 -0.39 -0.04 1.46 1.05 2ordA1 LYS 222 HG3 -0.03 0.01 -0.28 -0.04 1.46 1.12 2ordA1 LYS 222 HD2 -0.02 -0.05 -0.02 -0.04 1.69 1.57 2ordA1 LYS 222 HD3 -0.01 0.09 0.07 -0.04 1.68 1.79 2ordA1 LYS 222 HE2 -0.01 0.03 -0.08 -0.04 2.99 2.89 2ordA1 LYS 222 HE3 -0.01 0.07 -0.10 -0.04 2.99 2.91 2ordA1 LEU 223 H -0.04 0.16 0.09 -0.55 8.37 8.03 2ordA1 LEU 223 HA -0.20 0.16 0.38 -0.75 4.35 3.93 2ordA1 LEU 223 HB2 -0.06 0.03 0.14 -0.04 1.64 1.71 2ordA1 LEU 223 HB3 0.00 0.01 0.15 -0.04 1.64 1.77 2ordA1 LEU 223 HG -0.66 -0.08 -0.04 -0.04 1.64 0.82 2ordA1 LEU 223 HD13 -0.17 0.03 0.01 -0.04 0.93 0.76 2ordA1 LEU 223 HD23 0.10 0.03 -0.02 -0.04 0.89 0.96 2ordA1 PHE 224 H -0.00 0.14 -0.11 -0.55 8.34 7.81 2ordA1 PHE 224 HA 0.07 0.21 0.88 -0.75 4.62 5.03 2ordA1 PHE 224 HB2 -0.05 0.03 0.04 -0.04 3.15 3.13 2ordA1 PHE 224 HB3 0.29 -0.14 0.05 -0.04 3.06 3.22 2ordA1 PHE 224 HD2 0.14 -0.01 -0.01 -0.04 7.28 7.36 2ordA1 PHE 224 HE2 0.09 0.02 -0.06 -0.04 7.38 7.39 2ordA1 PHE 224 HZ 0.07 -0.03 -0.09 -0.04 7.32 7.23 2ordA1 ALA 225 H 0.25 0.24 0.04 -0.55 8.40 8.38 2ordA1 ALA 225 HA 0.12 0.14 0.44 -0.75 4.34 4.29 2ordA1 ALA 225 HB3 0.23 0.04 0.02 -0.04 1.41 1.65 2ordA1 TYR 226 H 0.42 0.07 -0.24 -0.55 8.29 7.99 2ordA1 TYR 226 HA 0.26 0.06 0.36 -0.75 4.56 4.49 2ordA1 TYR 226 HB2 0.44 0.40 0.17 -0.04 3.06 4.03 2ordA1 TYR 226 HB3 0.41 -0.11 0.09 -0.04 2.98 3.33 2ordA1 TYR 226 HD2 0.20 -0.02 -0.23 -0.04 7.15 7.06 2ordA1 TYR 226 HE2 0.11 0.03 -0.12 -0.04 6.85 6.82 2ordA1 GLN 227 H -0.33 0.25 -0.49 -0.55 8.47 7.35 2ordA1 GLN 227 HA -0.15 0.09 0.45 -0.75 4.36 4.00 2ordA1 GLN 227 HB2 -0.15 0.07 0.07 -0.04 2.15 2.10 2ordA1 GLN 227 HB3 -0.11 0.05 0.03 -0.04 2.02 1.95 2ordA1 GLN 227 HG2 -0.36 0.08 -0.04 -0.04 2.40 2.03 2ordA1 GLN 227 HG3 -1.39 -0.15 -0.05 -0.04 2.39 0.75 2ordA1 GLN 227 HE21 0.15 0.48 0.20 -0.04 6.97 7.76 2ordA1 GLN 227 HE22 0.12 -0.04 -0.01 -0.04 7.69 7.71 2ordA1 LYS 228 H 0.01 0.21 -0.17 -0.55 8.42 7.91 2ordA1 LYS 228 HA -0.04 0.09 0.54 -0.75 4.32 4.16 2ordA1 LYS 228 HB2 -0.10 0.07 0.11 -0.04 1.87 1.92 2ordA1 LYS 228 HB3 -0.18 0.03 -0.03 -0.04 1.79 1.56 2ordA1 LYS 228 HG2 -0.03 -0.12 -0.10 -0.04 1.46 1.17 2ordA1 LYS 228 HG3 -0.04 -0.01 -0.07 -0.04 1.46 1.30 2ordA1 LYS 228 HD2 -0.05 -0.02 -0.07 -0.04 1.69 1.51 2ordA1 LYS 228 HD3 -0.03 0.00 -0.27 -0.04 1.68 1.34 2ordA1 LYS 228 HE2 -0.06 0.16 0.01 -0.04 2.99 3.05 2ordA1 LYS 228 HE3 -0.11 -0.06 -0.02 -0.04 2.99 2.76 2ordA1 TYR 229 H 0.23 0.33 -0.16 -0.55 8.29 8.14 2ordA1 TYR 229 HA 0.05 0.11 0.50 -0.75 4.56 4.46 2ordA1 TYR 229 HB2 0.11 0.00 0.06 -0.04 3.06 3.20 2ordA1 TYR 229 HB3 0.08 -0.05 -0.06 -0.04 2.98 2.91 2ordA1 TYR 229 HD2 0.04 0.02 -0.12 -0.04 7.15 7.05 2ordA1 TYR 229 HE2 0.04 -0.04 -0.21 -0.04 6.85 6.60 2ordA1 GLY 230 H 0.17 0.26 -0.33 -0.55 8.43 7.98 2ordA1 GLY 230 HA2 0.14 0.01 0.22 -0.51 4.01 3.88 2ordA1 GLY 230 HA3 0.11 0.06 0.42 -0.51 4.01 4.09 2ordA1 VAL 231 H 0.31 0.28 -0.10 -0.55 8.24 8.19 2ordA1 VAL 231 HA 0.10 0.17 0.80 -0.75 4.13 4.45 2ordA1 VAL 231 HB 0.28 -0.10 -0.06 -0.04 2.12 2.20 2ordA1 VAL 231 HG13 0.07 0.02 -0.29 -0.04 0.97 0.72 2ordA1 VAL 231 HG23 0.11 0.02 -0.33 -0.04 0.95 0.71 2ordA1 VAL 232 H -0.04 0.20 0.03 -0.55 8.24 7.88 2ordA1 VAL 232 HA -0.28 0.10 0.54 -0.75 4.13 3.74 2ordA1 VAL 232 HB -0.20 -0.00 0.06 -0.04 2.12 1.93 2ordA1 VAL 232 HG13 -0.54 0.05 -0.09 -0.04 0.97 0.35 2ordA1 VAL 232 HG23 0.12 0.01 -0.16 -0.04 0.95 0.87 2ordA1 PRO 233 HA -0.72 0.12 0.61 -0.51 4.44 3.94 2ordA1 PRO 233 HB2 -0.64 0.15 0.12 -0.04 2.28 1.87 2ordA1 PRO 233 HB3 -1.60 -0.04 -0.02 -0.04 2.02 0.32 2ordA1 PRO 233 HG2 -0.60 0.00 -0.23 -0.04 2.03 1.17 2ordA1 PRO 233 HG3 -0.33 -0.05 0.03 -0.04 2.03 1.64 2ordA1 PRO 233 HD2 -1.12 0.06 0.13 -0.04 3.68 2.70 2ordA1 PRO 233 HD3 -0.55 0.19 0.21 -0.04 3.65 3.46 2ordA1 ASP 234 H -0.47 0.28 0.34 -0.55 8.40 8.00 2ordA1 ASP 234 HA -0.42 0.11 0.86 -0.75 4.63 4.42 2ordA1 ASP 234 HB2 -0.32 0.02 0.11 -0.04 2.71 2.48 2ordA1 ASP 234 HB3 -0.28 -0.06 0.05 -0.04 2.70 2.36 2ordA1 VAL 235 H -0.35 0.48 0.25 -0.55 8.24 8.07 2ordA1 VAL 235 HA -0.04 0.35 0.97 -0.75 4.13 4.66 2ordA1 VAL 235 HB -0.25 -0.07 0.05 -0.04 2.12 1.80 2ordA1 VAL 235 HG13 -0.09 -0.02 -0.13 -0.04 0.97 0.69 2ordA1 VAL 235 HG23 -0.18 0.01 -0.21 -0.04 0.95 0.52 2ordA1 LEU 236 H 0.03 0.65 0.34 -0.55 8.37 8.85 2ordA1 LEU 236 HA -0.00 0.26 1.09 -0.75 4.35 4.94 2ordA1 LEU 236 HB2 0.05 0.04 -0.04 -0.04 1.64 1.65 2ordA1 LEU 236 HB3 -0.02 -0.02 0.12 -0.04 1.64 1.68 2ordA1 LEU 236 HG -0.19 -0.02 -0.34 -0.04 1.64 1.05 2ordA1 LEU 236 HD13 0.05 0.03 0.07 -0.04 0.93 1.03 2ordA1 LEU 236 HD23 -0.74 0.00 -0.08 -0.04 0.89 0.03 2ordA1 THR 237 H 0.07 0.58 0.41 -0.55 8.28 8.80 2ordA1 THR 237 HA 0.06 0.32 1.22 -0.75 4.39 5.23 2ordA1 THR 237 HB 0.13 -0.03 0.05 -0.04 4.32 4.43 2ordA1 THR 237 HG23 0.07 0.01 -0.21 -0.04 1.22 1.05 2ordA1 THR 238 H 0.12 0.62 0.39 -0.55 8.28 8.87 2ordA1 THR 238 HA 0.22 0.11 0.52 -0.75 4.39 4.48 2ordA1 THR 238 HB 0.30 0.05 -0.25 -0.04 4.32 4.38 2ordA1 THR 238 HG23 0.14 0.00 -0.14 -0.04 1.22 1.18 2ordA1 ALA 239 H 0.15 0.37 0.10 -0.55 8.40 8.48 2ordA1 ALA 239 HA 0.11 0.16 0.29 -0.75 4.34 4.15 2ordA1 ALA 239 HB3 0.11 0.02 0.13 -0.04 1.41 1.63 2ordA1 LYS 240 H 0.07 0.00 0.19 -0.55 8.42 8.13 2ordA1 LYS 240 HA 0.04 0.01 0.41 -0.75 4.32 4.03 2ordA1 LYS 240 HB2 0.06 0.28 0.11 -0.04 1.87 2.28 2ordA1 LYS 240 HB3 0.03 0.29 0.08 -0.04 1.79 2.15 2ordA1 LYS 240 HG2 0.04 0.00 0.06 -0.04 1.46 1.53 2ordA1 LYS 240 HG3 0.08 -0.28 0.02 -0.04 1.46 1.23 2ordA1 LYS 240 HD2 0.06 0.02 -0.14 -0.04 1.69 1.59 2ordA1 LYS 240 HD3 0.03 0.36 0.03 -0.04 1.68 2.06 2ordA1 LYS 240 HE2 0.08 -0.23 -0.05 -0.04 2.99 2.75 2ordA1 LYS 240 HE3 0.05 -0.07 -0.07 -0.04 2.99 2.86 2ordA1 GLY 241 H 0.02 0.33 0.42 -0.55 8.43 8.66 2ordA1 GLY 241 HA2 -0.02 0.26 0.49 -0.51 4.01 4.23 2ordA1 GLY 241 HA3 -0.02 0.14 0.43 -0.51 4.01 4.05 2ordA1 LEU 242 H 0.05 0.53 -0.35 -0.55 8.37 8.04 2ordA1 LEU 242 HA 0.03 0.07 0.31 -0.75 4.35 4.00 2ordA1 LEU 242 HB2 0.11 -0.00 -0.05 -0.04 1.64 1.66 2ordA1 LEU 242 HB3 0.08 -0.03 -0.22 -0.04 1.64 1.44 2ordA1 LEU 242 HG 0.09 0.01 -0.35 -0.04 1.64 1.35 2ordA1 LEU 242 HD13 0.12 0.01 -0.06 -0.04 0.93 0.97 2ordA1 LEU 242 HD23 0.19 -0.03 -0.37 -0.04 0.89 0.64 2ordA1 GLY 243 H 0.01 0.28 -0.32 -0.55 8.43 7.86 2ordA1 GLY 243 HA2 -0.01 0.11 0.53 -0.51 4.01 4.13 2ordA1 GLY 243 HA3 -0.00 0.21 0.24 -0.51 4.01 3.95 2ordA1 GLY 244 H -0.03 0.48 -0.23 -0.55 8.43 8.11 2ordA1 GLY 244 HA2 -0.05 0.04 0.42 -0.51 4.01 3.91 2ordA1 GLY 244 HA3 -0.05 -0.00 0.36 -0.51 4.01 3.80 2ordA1 GLY 245 H -0.02 0.13 -0.45 -0.55 8.43 7.55 2ordA1 GLY 245 HA2 -0.01 -0.03 0.20 -0.51 4.01 3.66 2ordA1 GLY 245 HA3 -0.01 0.15 0.60 -0.51 4.01 4.24 2ordA1 VAL 246 H -0.01 0.48 -0.19 -0.55 8.24 7.97 2ordA1 VAL 246 HA -0.02 0.15 0.66 -0.75 4.13 4.16 2ordA1 VAL 246 HB -0.02 0.01 0.11 -0.04 2.12 2.18 2ordA1 VAL 246 HG13 -0.04 0.02 -0.09 -0.04 0.97 0.82 2ordA1 VAL 246 HG23 -0.02 0.01 -0.04 -0.04 0.95 0.87 2ordA1 PRO 247 HA 0.01 -0.01 0.41 -0.51 4.44 4.34 2ordA1 PRO 247 HB2 -0.04 -0.06 0.13 -0.04 2.28 2.28 2ordA1 PRO 247 HB3 0.00 0.01 0.12 -0.04 2.02 2.11 2ordA1 PRO 247 HG2 -0.04 0.01 0.11 -0.04 2.03 2.07 2ordA1 PRO 247 HG3 -0.01 0.07 0.09 -0.04 2.03 2.14 2ordA1 PRO 247 HD2 -0.05 0.04 0.22 -0.04 3.68 3.85 2ordA1 PRO 247 HD3 -0.02 0.24 0.30 -0.04 3.65 4.13 2ordA1 ILE 248 H 0.04 0.24 0.24 -0.55 8.25 8.23 2ordA1 ILE 248 HA 0.05 0.05 0.57 -0.75 4.18 4.10 2ordA1 ILE 248 HB 0.00 0.11 -0.19 -0.04 1.89 1.77 2ordA1 ILE 248 HG12 0.15 -0.03 -0.25 -0.04 1.49 1.33 2ordA1 ILE 248 HG13 0.08 0.02 0.11 -0.04 1.21 1.37 2ordA1 ILE 248 HG23 0.04 0.05 -0.28 -0.04 0.93 0.69 2ordA1 ILE 248 HD13 -0.08 -0.02 -0.25 -0.04 0.88 0.49 2ordA1 GLY 249 H 0.13 0.60 -0.08 -0.55 8.43 8.54 2ordA1 GLY 249 HA2 0.13 0.21 0.54 -0.51 4.01 4.38 2ordA1 GLY 249 HA3 0.13 -0.08 0.15 -0.51 4.01 3.70 2ordA1 ALA 250 H 0.13 0.70 0.37 -0.55 8.40 9.05 2ordA1 ALA 250 HA 0.03 0.19 0.86 -0.75 4.34 4.67 2ordA1 ALA 250 HB3 0.00 0.03 -0.09 -0.04 1.41 1.32 2ordA1 VAL 251 H 0.02 0.65 0.40 -0.55 8.24 8.75 2ordA1 VAL 251 HA 0.02 0.00 0.95 -0.75 4.13 4.35 2ordA1 VAL 251 HB 0.11 0.00 0.09 -0.04 2.12 2.28 2ordA1 VAL 251 HG13 0.00 0.00 -0.13 -0.04 0.97 0.80 2ordA1 VAL 251 HG23 0.15 -0.03 -0.04 -0.04 0.95 0.99 2ordA1 ILE 252 H -0.04 0.62 0.33 -0.55 8.25 8.61 2ordA1 ILE 252 HA -0.11 0.36 0.95 -0.75 4.18 4.63 2ordA1 ILE 252 HB -0.22 -0.06 0.07 -0.04 1.89 1.65 2ordA1 ILE 252 HG12 -0.18 0.06 -0.26 -0.04 1.49 1.07 2ordA1 ILE 252 HG13 -0.13 -0.17 -0.55 -0.04 1.21 0.31 2ordA1 ILE 252 HG23 -0.49 0.03 -0.26 -0.04 0.93 0.17 2ordA1 ILE 252 HD13 -0.19 0.01 -0.19 -0.04 0.88 0.48 2ordA1 VAL 253 H -0.04 0.64 0.32 -0.55 8.24 8.61 2ordA1 VAL 253 HA 0.07 0.29 1.19 -0.75 4.13 4.93 2ordA1 VAL 253 HB -0.02 0.07 -0.11 -0.04 2.12 2.02 2ordA1 VAL 253 HG13 -0.03 -0.02 -0.20 -0.04 0.97 0.69 2ordA1 VAL 253 HG23 0.00 0.02 -0.13 -0.04 0.95 0.80 2ordA1 ASN 254 H 0.07 0.55 0.27 -0.55 8.53 8.88 2ordA1 ASN 254 HA 0.14 0.16 0.74 -0.75 4.76 5.05 2ordA1 ASN 254 HB2 0.01 -0.05 0.21 -0.04 2.88 3.00 2ordA1 ASN 254 HB3 0.02 0.12 0.14 -0.04 2.79 3.02 2ordA1 ASN 254 HD21 -0.21 0.01 0.06 -0.04 7.03 6.85 2ordA1 ASN 254 HD22 -0.22 0.10 0.06 -0.04 7.74 7.64 2ordA1 GLU 255 H 0.02 0.20 0.14 -0.55 8.60 8.41 2ordA1 GLU 255 HA 0.02 0.13 0.38 -0.75 4.29 4.06 2ordA1 GLU 255 HB2 0.02 0.03 0.13 -0.04 2.09 2.22 2ordA1 GLU 255 HB3 0.01 0.01 0.08 -0.04 1.99 2.05 2ordA1 GLU 255 HG2 0.01 0.01 0.02 -0.04 2.34 2.34 2ordA1 GLU 255 HG3 0.02 0.05 -0.01 -0.04 2.34 2.36 2ordA1 ARG 256 H -0.02 0.04 -0.13 -0.55 8.46 7.79 2ordA1 ARG 256 HA 0.04 0.12 0.36 -0.75 4.34 4.11 2ordA1 ARG 256 HB2 -0.04 0.00 0.08 -0.04 1.90 1.90 2ordA1 ARG 256 HB3 -0.11 -0.10 0.04 -0.04 1.80 1.58 2ordA1 ARG 256 HG2 -0.26 0.04 -0.32 -0.04 1.67 1.09 2ordA1 ARG 256 HG3 0.08 0.05 -0.02 -0.04 1.67 1.73 2ordA1 ARG 256 HD2 -0.09 -0.02 -0.03 -0.04 3.22 3.05 2ordA1 ARG 256 HD3 -0.22 -0.08 -0.07 -0.04 3.22 2.81 2ordA1 ALA 257 H -0.07 0.06 -0.45 -0.55 8.40 7.39 2ordA1 ALA 257 HA -0.10 0.21 0.49 -0.75 4.34 4.19 2ordA1 ALA 257 HB3 -0.15 -0.03 0.01 -0.04 1.41 1.19 2ordA1 ASN 258 H 0.01 0.45 -0.57 -0.55 8.53 7.88 2ordA1 ASN 258 HA 0.01 -0.05 0.50 -0.75 4.76 4.47 2ordA1 ASN 258 HB2 0.02 0.01 0.01 -0.04 2.88 2.88 2ordA1 ASN 258 HB3 0.02 0.14 0.22 -0.04 2.79 3.13 2ordA1 ASN 258 HD21 0.03 -0.03 -0.02 -0.04 7.03 6.97 2ordA1 ASN 258 HD22 0.03 0.01 0.04 -0.04 7.74 7.78 2ordA1 VAL 259 H 0.02 0.23 0.10 -0.55 8.24 8.04 2ordA1 VAL 259 HA 0.03 0.23 0.64 -0.75 4.13 4.28 2ordA1 VAL 259 HB 0.04 -0.01 -0.05 -0.04 2.12 2.06 2ordA1 VAL 259 HG13 0.15 0.00 -0.22 -0.04 0.97 0.87 2ordA1 VAL 259 HG23 0.05 0.03 -0.05 -0.04 0.95 0.94 2ordA1 LEU 260 H 0.00 -0.00 0.01 -0.55 8.37 7.84 2ordA1 LEU 260 HA -0.01 0.10 0.45 -0.75 4.35 4.13 2ordA1 LEU 260 HB2 -0.02 -0.02 -0.00 -0.04 1.64 1.56 2ordA1 LEU 260 HB3 -0.02 0.00 -0.02 -0.04 1.64 1.56 2ordA1 LEU 260 HG -0.06 -0.02 0.01 -0.04 1.64 1.53 2ordA1 LEU 260 HD13 -0.18 -0.01 -0.09 -0.04 0.93 0.60 2ordA1 LEU 260 HD23 -0.06 0.02 -0.16 -0.04 0.89 0.65 2ordA1 GLU 261 H 0.00 0.13 0.19 -0.55 8.60 8.37 2ordA1 GLU 261 HA 0.02 0.00 0.79 -0.75 4.29 4.35 2ordA1 GLU 261 HB2 0.00 0.00 -0.03 -0.04 2.09 2.03 2ordA1 GLU 261 HB3 0.01 0.00 0.10 -0.04 1.99 2.06 2ordA1 GLU 261 HG2 0.01 0.05 -0.13 -0.04 2.34 2.24 2ordA1 GLU 261 HG3 0.00 0.06 -0.13 -0.04 2.34 2.23 2ordA1 PRO 262 HA 0.00 -0.01 0.45 -0.51 4.44 4.38 2ordA1 PRO 262 HB2 0.00 0.05 0.11 -0.04 2.28 2.39 2ordA1 PRO 262 HB3 -0.01 0.05 0.10 -0.04 2.02 2.12 2ordA1 PRO 262 HG2 0.02 0.07 0.09 -0.04 2.03 2.17 2ordA1 PRO 262 HG3 0.02 0.06 0.08 -0.04 2.03 2.15 2ordA1 PRO 262 HD2 0.01 0.15 0.19 -0.04 3.68 3.99 2ordA1 PRO 262 HD3 0.02 0.17 0.20 -0.04 3.65 4.01 2ordA1 GLY 263 H -0.01 0.14 0.21 -0.55 8.43 8.22 2ordA1 GLY 263 HA2 -0.01 -0.01 0.33 -0.51 4.01 3.81 2ordA1 GLY 263 HA3 -0.01 0.18 0.63 -0.51 4.01 4.31 2ordA1 ASP 264 H 0.01 0.56 -0.13 -0.55 8.40 8.29 2ordA1 ASP 264 HA 0.01 0.09 0.39 -0.75 4.63 4.37 2ordA1 ASP 264 HB2 0.00 0.06 0.17 -0.04 2.71 2.90 2ordA1 ASP 264 HB3 -0.00 -0.02 -0.03 -0.04 2.70 2.61 2ordA1 HIS 265 H 0.03 0.24 -0.06 -0.55 8.41 8.07 2ordA1 HIS 265 HA -0.05 0.13 0.57 -0.75 4.63 4.53 2ordA1 HIS 265 HB2 -0.15 0.12 -0.32 -0.04 3.26 2.88 2ordA1 HIS 265 HB3 -0.30 -0.05 -0.12 -0.04 3.20 2.69 2ordA1 HIS 265 HD2 -1.26 -0.03 -0.11 -0.04 6.97 5.53 2ordA1 HIS 265 HE1 0.01 -0.05 0.00 -0.04 7.75 7.67 2ordA1 GLY 266 H -0.79 0.32 0.20 -0.55 8.43 7.61 2ordA1 GLY 266 HA2 0.17 0.08 0.36 -0.51 4.01 4.12 2ordA1 GLY 266 HA3 -0.04 0.10 0.37 -0.51 4.01 3.94 2ordA1 THR 267 H -0.00 0.41 0.19 -0.55 8.28 8.33 2ordA1 THR 267 HA -0.03 0.10 0.64 -0.75 4.39 4.34 2ordA1 THR 267 HB 0.07 0.13 -0.02 -0.04 4.32 4.46 2ordA1 THR 267 HG23 -0.00 0.04 -0.01 -0.04 1.22 1.20 2ordA1 THR 268 H -0.10 0.15 0.16 -0.55 8.28 7.94 2ordA1 THR 268 HA -0.06 0.12 0.58 -0.75 4.39 4.28 2ordA1 THR 268 HB -0.53 -0.08 0.18 -0.04 4.32 3.84 2ordA1 THR 268 HG23 -0.27 0.02 -0.08 -0.04 1.22 0.86 2ordA1 PHE 269 H -0.01 0.02 0.03 -0.55 8.34 7.82 2ordA1 PHE 269 HA 0.09 0.16 0.40 -0.75 4.62 4.51 2ordA1 PHE 269 HB2 -0.00 -0.07 0.01 -0.04 3.15 3.05 2ordA1 PHE 269 HB3 -0.01 0.04 -0.02 -0.04 3.06 3.03 2ordA1 PHE 269 HD2 -0.16 -0.01 -0.01 -0.04 7.28 7.06 2ordA1 PHE 269 HE2 -0.17 0.04 -0.01 -0.04 7.38 7.20 2ordA1 PHE 269 HZ -0.08 0.06 -0.01 -0.04 7.32 7.25 2ordA1 GLY 270 H 0.10 -0.08 -0.33 -0.55 8.43 7.57 2ordA1 GLY 270 HA2 0.06 0.03 0.17 -0.51 4.01 3.76 2ordA1 GLY 270 HA3 -0.01 0.13 0.14 -0.51 4.01 3.76 2ordA1 GLY 271 H -0.04 0.14 0.16 -0.55 8.43 8.15 2ordA1 GLY 271 HA2 -0.40 -0.03 0.32 -0.51 4.01 3.39 2ordA1 GLY 271 HA3 -0.06 0.15 0.50 -0.51 4.01 4.09 2ordA1 ASN 272 H -0.00 0.26 -0.04 -0.55 8.53 8.20 2ordA1 ASN 272 HA 0.02 0.06 0.43 -0.75 4.76 4.51 2ordA1 ASN 272 HB2 0.16 0.15 0.32 -0.04 2.88 3.46 2ordA1 ASN 272 HB3 0.23 0.15 0.21 -0.04 2.79 3.35 2ordA1 ASN 272 HD21 -0.03 0.01 0.10 -0.04 7.03 7.07 2ordA1 ASN 272 HD22 0.07 0.59 0.21 -0.04 7.74 8.56 2ordA1 PRO 273 HA -0.05 -0.04 0.37 -0.51 4.44 4.21 2ordA1 PRO 273 HB2 -0.01 0.28 -0.01 -0.04 2.28 2.50 2ordA1 PRO 273 HB3 -0.01 -0.07 0.08 -0.04 2.02 1.98 2ordA1 PRO 273 HG2 0.01 0.09 -0.51 -0.04 2.03 1.58 2ordA1 PRO 273 HG3 0.00 0.02 -0.11 -0.04 2.03 1.90 2ordA1 PRO 273 HD2 0.03 0.11 0.19 -0.04 3.68 3.97 2ordA1 PRO 273 HD3 -0.01 0.14 0.14 -0.04 3.65 3.87 2ordA1 LEU 274 H -0.00 0.33 -0.07 -0.55 8.37 8.08 2ordA1 LEU 274 HA -0.02 0.12 0.46 -0.75 4.35 4.15 2ordA1 LEU 274 HB2 -0.00 0.08 0.18 -0.04 1.64 1.86 2ordA1 LEU 274 HB3 -0.02 -0.05 0.17 -0.04 1.64 1.70 2ordA1 LEU 274 HG -0.03 -0.03 -0.14 -0.04 1.64 1.41 2ordA1 LEU 274 HD13 -0.01 -0.00 0.05 -0.04 0.93 0.92 2ordA1 LEU 274 HD23 -0.03 0.00 0.01 -0.04 0.89 0.84 2ordA1 ALA 275 H -0.04 0.12 -0.08 -0.55 8.40 7.85 2ordA1 ALA 275 HA -0.05 0.07 0.36 -0.75 4.34 3.98 2ordA1 ALA 275 HB3 -0.06 0.02 0.06 -0.04 1.41 1.40 2ordA1 CYS 276 H -0.13 0.55 -0.24 -0.55 8.50 8.13 2ordA1 CYS 276 HA -0.19 0.02 0.39 -0.75 4.58 4.05 2ordA1 CYS 276 HB2 -0.18 0.05 -0.23 -0.04 2.97 2.58 2ordA1 CYS 276 HB3 -0.23 0.11 -0.49 -0.04 2.97 2.32 2ordA1 ARG 277 H -0.06 0.53 -0.32 -0.55 8.46 8.06 2ordA1 ARG 277 HA -0.03 -0.01 0.52 -0.75 4.34 4.06 2ordA1 ARG 277 HB2 -0.03 0.06 0.17 -0.04 1.90 2.07 2ordA1 ARG 277 HB3 -0.03 0.14 0.16 -0.04 1.80 2.04 2ordA1 ARG 277 HG2 -0.01 0.10 -0.02 -0.04 1.67 1.70 2ordA1 ARG 277 HG3 -0.02 -0.08 -0.19 -0.04 1.67 1.34 2ordA1 ARG 277 HD2 -0.02 -0.05 0.08 -0.04 3.22 3.19 2ordA1 ARG 277 HD3 -0.01 0.00 0.04 -0.04 3.22 3.21 2ordA1 ALA 278 H -0.04 0.45 -0.19 -0.55 8.40 8.08 2ordA1 ALA 278 HA -0.03 -0.02 0.46 -0.75 4.34 4.00 2ordA1 ALA 278 HB3 -0.03 0.07 0.15 -0.04 1.41 1.56 2ordA1 GLY 279 H -0.04 0.48 -0.10 -0.55 8.43 8.22 2ordA1 GLY 279 HA2 -0.01 0.38 0.50 -0.51 4.01 4.37 2ordA1 GLY 279 HA3 -0.00 -0.03 0.26 -0.51 4.01 3.73 2ordA1 VAL 280 H -0.03 0.60 -0.19 -0.55 8.24 8.07 2ordA1 VAL 280 HA -0.00 -0.02 0.38 -0.75 4.13 3.73 2ordA1 VAL 280 HB -0.02 0.12 0.16 -0.04 2.12 2.34 2ordA1 VAL 280 HG13 -0.01 -0.02 -0.13 -0.04 0.97 0.77 2ordA1 VAL 280 HG23 -0.01 0.04 -0.02 -0.04 0.95 0.92 2ordA1 THR 281 H -0.03 0.55 -0.23 -0.55 8.28 8.02 2ordA1 THR 281 HA -0.04 -0.01 0.28 -0.75 4.39 3.86 2ordA1 THR 281 HB -0.04 0.13 0.16 -0.04 4.32 4.53 2ordA1 THR 281 HG23 -0.04 -0.03 -0.21 -0.04 1.22 0.90 2ordA1 VAL 282 H -0.06 0.63 -0.11 -0.55 8.24 8.14 2ordA1 VAL 282 HA -0.16 -0.06 0.35 -0.75 4.13 3.51 2ordA1 VAL 282 HB -0.06 0.23 0.16 -0.04 2.12 2.41 2ordA1 VAL 282 HG13 -0.11 0.02 -0.15 -0.04 0.97 0.69 2ordA1 VAL 282 HG23 -0.08 -0.02 -0.17 -0.04 0.95 0.65 2ordA1 ILE 283 H -0.05 0.70 -0.06 -0.55 8.25 8.29 2ordA1 ILE 283 HA -0.10 0.01 0.34 -0.75 4.18 3.68 2ordA1 ILE 283 HB -0.00 0.05 0.07 -0.04 1.89 1.97 2ordA1 ILE 283 HG12 -0.01 0.00 -0.08 -0.04 1.49 1.37 2ordA1 ILE 283 HG13 -0.03 -0.02 0.02 -0.04 1.21 1.13 2ordA1 ILE 283 HG23 -0.00 0.02 -0.01 -0.04 0.93 0.90 2ordA1 ILE 283 HD13 0.07 -0.02 -0.18 -0.04 0.88 0.71 2ordA1 LYS 284 H -0.07 0.57 -0.26 -0.55 8.42 8.11 2ordA1 LYS 284 HA -0.05 0.01 0.30 -0.75 4.32 3.82 2ordA1 LYS 284 HB2 -0.05 0.12 0.11 -0.04 1.87 2.01 2ordA1 LYS 284 HB3 -0.04 -0.08 -0.02 -0.04 1.79 1.62 2ordA1 LYS 284 HG2 -0.02 -0.05 -0.01 -0.04 1.46 1.33 2ordA1 LYS 284 HG3 -0.02 0.13 0.04 -0.04 1.46 1.56 2ordA1 LYS 284 HD2 -0.02 -0.00 -0.12 -0.04 1.69 1.51 2ordA1 LYS 284 HD3 -0.02 -0.04 -0.04 -0.04 1.68 1.54 2ordA1 LYS 284 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 2ordA1 LYS 284 HE3 -0.01 -0.00 -0.05 -0.04 2.99 2.89 2ordA1 GLU 285 H -0.16 0.48 -0.20 -0.55 8.60 8.18 2ordA1 GLU 285 HA -0.17 -0.00 0.44 -0.75 4.29 3.81 2ordA1 GLU 285 HB2 -0.22 0.03 0.12 -0.04 2.09 1.98 2ordA1 GLU 285 HB3 -0.36 0.11 0.14 -0.04 1.99 1.84 2ordA1 GLU 285 HG2 -0.33 -0.06 -0.03 -0.04 2.34 1.89 2ordA1 GLU 285 HG3 -0.49 0.01 -0.09 -0.04 2.34 1.73 2ordA1 LEU 286 H -0.33 0.57 -0.07 -0.55 8.37 8.00 2ordA1 LEU 286 HA -1.13 0.01 0.29 -0.75 4.35 2.76 2ordA1 LEU 286 HB2 -0.21 0.07 0.06 -0.04 1.64 1.52 2ordA1 LEU 286 HB3 -0.20 -0.05 -0.01 -0.04 1.64 1.34 2ordA1 LEU 286 HG -0.31 0.15 0.00 -0.04 1.64 1.45 2ordA1 LEU 286 HD13 -0.15 -0.00 -0.09 -0.04 0.93 0.64 2ordA1 LEU 286 HD23 -0.40 -0.03 -0.08 -0.04 0.89 0.35 2ordA1 THR 287 H -0.15 0.42 -0.35 -0.55 8.28 7.66 2ordA1 THR 287 HA -0.03 0.08 0.76 -0.75 4.39 4.45 2ordA1 THR 287 HB -0.01 -0.08 0.14 -0.04 4.32 4.32 2ordA1 THR 287 HG23 -0.03 -0.01 -0.01 -0.04 1.22 1.13 2ordA1 LYS 288 H -0.08 0.34 -0.40 -0.55 8.42 7.72 2ordA1 LYS 288 HA 0.01 0.00 0.52 -0.75 4.32 4.10 2ordA1 LYS 288 HB2 0.06 0.15 0.13 -0.04 1.87 2.16 2ordA1 LYS 288 HB3 0.07 -0.02 -0.00 -0.04 1.79 1.79 2ordA1 LYS 288 HG2 0.01 -0.09 0.08 -0.04 1.46 1.43 2ordA1 LYS 288 HG3 -0.04 0.31 0.16 -0.04 1.46 1.85 2ordA1 LYS 288 HD2 0.02 0.05 0.10 -0.04 1.69 1.82 2ordA1 LYS 288 HD3 0.06 -0.05 0.04 -0.04 1.68 1.69 2ordA1 LYS 288 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.93 2ordA1 LYS 288 HE3 -0.02 0.02 -0.06 -0.04 2.99 2.88 2ordA1 GLU 289 H 0.03 0.09 0.18 -0.55 8.60 8.36 2ordA1 GLU 289 HA 0.04 0.00 0.46 -0.75 4.29 4.04 2ordA1 GLU 289 HB2 0.02 0.00 0.18 -0.04 2.09 2.25 2ordA1 GLU 289 HB3 0.03 -0.02 0.16 -0.04 1.99 2.13 2ordA1 GLU 289 HG2 0.02 0.00 0.00 -0.04 2.34 2.32 2ordA1 GLU 289 HG3 0.03 0.01 -0.25 -0.04 2.34 2.08 2ordA1 GLY 290 H 0.05 0.16 0.21 -0.55 8.43 8.30 2ordA1 GLY 290 HA2 0.03 -0.01 0.38 -0.51 4.01 3.90 2ordA1 GLY 290 HA3 0.03 0.17 0.47 -0.51 4.01 4.17 2ordA1 PHE 291 H 0.18 0.58 -0.32 -0.55 8.34 8.22 2ordA1 PHE 291 HA -0.01 0.03 0.26 -0.75 4.62 4.15 2ordA1 PHE 291 HB2 -0.02 0.02 0.05 -0.04 3.15 3.16 2ordA1 PHE 291 HB3 -0.03 0.20 0.13 -0.04 3.06 3.32 2ordA1 PHE 291 HD2 -0.03 0.00 -0.17 -0.04 7.28 7.04 2ordA1 PHE 291 HE2 -0.05 -0.03 -0.09 -0.04 7.38 7.17 2ordA1 PHE 291 HZ -0.07 -0.06 -0.18 -0.04 7.32 6.97 2ordA1 LEU 292 H 0.19 0.22 0.05 -0.55 8.37 8.28 2ordA1 LEU 292 HA 0.12 0.11 0.58 -0.75 4.35 4.40 2ordA1 LEU 292 HB2 0.06 -0.08 0.10 -0.04 1.64 1.67 2ordA1 LEU 292 HB3 0.04 0.26 -0.05 -0.04 1.64 1.84 2ordA1 LEU 292 HG 0.15 0.26 0.12 -0.04 1.64 2.13 2ordA1 LEU 292 HD13 -0.00 -0.06 -0.06 -0.04 0.93 0.77 2ordA1 LEU 292 HD23 0.08 -0.01 -0.14 -0.04 0.89 0.77 2ordA1 GLU 293 H 0.03 0.00 -0.28 -0.55 8.60 7.80 2ordA1 GLU 293 HA 0.00 0.11 0.52 -0.75 4.29 4.17 2ordA1 GLU 293 HB2 0.01 0.06 0.11 -0.04 2.09 2.23 2ordA1 GLU 293 HB3 0.01 0.01 0.06 -0.04 1.99 2.03 2ordA1 GLU 293 HG2 0.01 0.02 0.05 -0.04 2.34 2.38 2ordA1 GLU 293 HG3 0.01 0.07 0.05 -0.04 2.34 2.43 2ordA1 GLU 294 H -0.06 0.48 -0.20 -0.55 8.60 8.27 2ordA1 GLU 294 HA -0.03 -0.02 0.52 -0.75 4.29 4.00 2ordA1 GLU 294 HB2 -0.08 0.00 0.14 -0.04 2.09 2.11 2ordA1 GLU 294 HB3 -0.25 0.17 0.18 -0.04 1.99 2.06 2ordA1 GLU 294 HG2 -0.12 -0.02 0.02 -0.04 2.34 2.18 2ordA1 GLU 294 HG3 -0.18 0.03 -0.04 -0.04 2.34 2.11 2ordA1 VAL 295 H -0.15 0.41 -0.05 -0.55 8.24 7.91 2ordA1 VAL 295 HA -0.15 0.05 0.55 -0.75 4.13 3.83 2ordA1 VAL 295 HB -0.02 0.11 0.23 -0.04 2.12 2.40 2ordA1 VAL 295 HG13 -0.03 0.04 -0.10 -0.04 0.97 0.84 2ordA1 VAL 295 HG23 -0.11 0.07 0.07 -0.04 0.95 0.93 2ordA1 GLU 296 H -0.03 0.59 -0.10 -0.55 8.60 8.52 2ordA1 GLU 296 HA -0.01 0.09 0.47 -0.75 4.29 4.09 2ordA1 GLU 296 HB2 -0.01 0.05 0.19 -0.04 2.09 2.29 2ordA1 GLU 296 HB3 -0.00 0.11 0.23 -0.04 1.99 2.29 2ordA1 GLU 296 HG2 0.01 -0.05 -0.18 -0.04 2.34 2.09 2ordA1 GLU 296 HG3 -0.00 0.03 0.07 -0.04 2.34 2.40 2ordA1 GLU 297 H 0.01 0.47 -0.08 -0.55 8.60 8.44 2ordA1 GLU 297 HA 0.07 0.01 0.49 -0.75 4.29 4.10 2ordA1 GLU 297 HB2 0.08 0.08 0.18 -0.04 2.09 2.40 2ordA1 GLU 297 HB3 0.13 -0.08 0.06 -0.04 1.99 2.05 2ordA1 GLU 297 HG2 0.02 0.30 0.12 -0.04 2.34 2.74 2ordA1 GLU 297 HG3 0.04 -0.07 0.03 -0.04 2.34 2.29 2ordA1 LYS 298 H -0.03 0.67 -0.12 -0.55 8.42 8.39 2ordA1 LYS 298 HA 0.07 -0.10 0.45 -0.75 4.32 3.98 2ordA1 LYS 298 HB2 -0.15 0.18 0.16 -0.04 1.87 2.01 2ordA1 LYS 298 HB3 -0.17 -0.05 -0.07 -0.04 1.79 1.45 2ordA1 LYS 298 HG2 -1.09 -0.18 -0.01 -0.04 1.46 0.14 2ordA1 LYS 298 HG3 -0.36 0.04 0.06 -0.04 1.46 1.16 2ordA1 LYS 298 HD2 -0.30 0.06 -0.09 -0.04 1.69 1.32 2ordA1 LYS 298 HD3 -0.34 0.11 -0.07 -0.04 1.68 1.34 2ordA1 LYS 298 HE2 -0.79 -0.27 0.03 -0.04 2.99 1.92 2ordA1 LYS 298 HE3 -0.38 -0.07 -0.01 -0.04 2.99 2.49 2ordA1 GLY 299 H -0.00 0.73 -0.10 -0.55 8.43 8.51 2ordA1 GLY 299 HA2 0.03 0.05 0.38 -0.51 4.01 3.95 2ordA1 GLY 299 HA3 0.01 0.08 0.19 -0.51 4.01 3.78 2ordA1 ASN 300 H 0.06 0.54 -0.18 -0.55 8.53 8.40 2ordA1 ASN 300 HA 0.03 0.06 0.39 -0.75 4.76 4.49 2ordA1 ASN 300 HB2 0.09 0.08 0.21 -0.04 2.88 3.22 2ordA1 ASN 300 HB3 0.06 -0.09 0.04 -0.04 2.79 2.75 2ordA1 ASN 300 HD21 0.02 -0.06 -0.03 -0.04 7.03 6.92 2ordA1 ASN 300 HD22 0.04 -0.08 -0.00 -0.04 7.74 7.66 2ordA1 TYR 301 H 0.24 0.48 -0.12 -0.55 8.29 8.34 2ordA1 TYR 301 HA 0.07 0.00 0.45 -0.75 4.56 4.32 2ordA1 TYR 301 HB2 0.19 0.00 0.11 -0.04 3.06 3.31 2ordA1 TYR 301 HB3 0.20 0.00 0.17 -0.04 2.98 3.31 2ordA1 TYR 301 HD2 0.11 0.01 -0.08 -0.04 7.15 7.15 2ordA1 TYR 301 HE2 0.08 -0.05 -0.05 -0.04 6.85 6.79 2ordA1 LEU 302 H 0.17 0.71 -0.14 -0.55 8.37 8.57 2ordA1 LEU 302 HA 0.01 -0.10 0.27 -0.75 4.35 3.77 2ordA1 LEU 302 HB2 0.17 -0.08 0.07 -0.04 1.64 1.76 2ordA1 LEU 302 HB3 0.09 0.28 0.16 -0.04 1.64 2.13 2ordA1 LEU 302 HG 0.10 0.03 0.06 -0.04 1.64 1.79 2ordA1 LEU 302 HD13 0.32 -0.06 0.03 -0.04 0.93 1.18 2ordA1 LEU 302 HD23 0.25 0.01 -0.01 -0.04 0.89 1.09 2ordA1 LYS 304 HA -0.05 -0.08 0.35 -0.75 4.32 3.78 2ordA1 LYS 304 HB2 -0.04 0.06 0.14 -0.04 1.87 1.99 2ordA1 LYS 304 HB3 -0.16 0.07 0.13 -0.04 1.79 1.78 2ordA1 LYS 305 H -0.25 0.57 -0.60 -0.55 8.42 7.59 2ordA1 LYS 305 HA -0.11 0.00 0.43 -0.75 4.32 3.89 2ordA1 LYS 305 HB2 -0.13 0.00 0.11 -0.04 1.87 1.81 2ordA1 LYS 305 HB3 -0.08 0.00 0.02 -0.04 1.79 1.69 2ordA1 LYS 305 HG2 -0.80 0.35 0.04 -0.04 1.46 1.01 2ordA1 LYS 305 HG3 -0.28 0.00 -0.05 -0.04 1.46 1.09 2ordA1 LYS 305 HD2 -0.18 0.01 -0.05 -0.04 1.69 1.43 2ordA1 LYS 305 HD3 -0.28 -0.05 -0.03 -0.04 1.68 1.28 2ordA1 LYS 305 HE2 0.04 -0.07 -0.01 -0.04 2.99 2.90 2ordA1 LYS 305 HE3 -0.03 0.02 0.01 -0.04 2.99 2.96 2ordA1 LEU 306 H -0.08 0.66 0.25 -0.55 8.37 8.65 2ordA1 LEU 306 HA -0.09 0.06 0.52 -0.75 4.35 4.07 2ordA1 LEU 306 HB2 -0.10 0.06 -0.00 -0.04 1.64 1.57 2ordA1 LEU 306 HB3 -0.15 -0.03 -0.02 -0.04 1.64 1.40 2ordA1 LEU 306 HG -0.07 0.07 0.05 -0.04 1.64 1.66 2ordA1 LEU 306 HD13 -0.22 -0.01 -0.06 -0.04 0.93 0.61 2ordA1 LEU 306 HD23 -0.28 -0.02 -0.04 -0.04 0.89 0.51 2ordA1 GLN 307 H -0.06 0.13 -0.25 -0.55 8.47 7.74 2ordA1 GLN 307 HA -0.04 0.05 0.50 -0.75 4.36 4.11 2ordA1 GLN 307 HB2 -0.04 0.10 0.11 -0.04 2.15 2.28 2ordA1 GLN 307 HB3 -0.02 -0.05 0.00 -0.04 2.02 1.91 2ordA1 GLN 307 HG2 -0.04 -0.02 -0.06 -0.04 2.40 2.24 2ordA1 GLN 307 HG3 -0.03 0.01 0.01 -0.04 2.39 2.34 2ordA1 GLN 307 HE21 -0.03 0.04 0.07 -0.04 6.97 7.01 2ordA1 GLN 307 HE22 -0.03 0.02 -0.05 -0.04 7.69 7.59 2ordA1 GLU 308 H -0.03 0.49 -0.18 -0.55 8.60 8.33 2ordA1 GLU 308 HA 0.00 -0.02 0.30 -0.75 4.29 3.82 2ordA1 GLU 308 HB2 -0.02 0.18 0.18 -0.04 2.09 2.39 2ordA1 GLU 308 HB3 0.01 -0.09 0.12 -0.04 1.99 1.99 2ordA1 GLU 308 HG2 -0.01 -0.07 0.03 -0.04 2.34 2.25 2ordA1 GLU 308 HG3 -0.03 0.20 0.08 -0.04 2.34 2.55 2ordA1 LYS 310 HA 0.02 -0.09 0.30 -0.75 4.32 3.80 2ordA1 LYS 310 HB2 -0.05 -0.06 0.00 -0.04 1.87 1.72 2ordA1 LYS 310 HB3 -0.02 0.08 0.10 -0.04 1.79 1.90 2ordA1 LYS 310 HG2 -0.00 0.05 -0.32 -0.04 1.46 1.15 2ordA1 LYS 310 HG3 -0.03 -0.00 -0.30 -0.04 1.46 1.09 2ordA1 LYS 310 HD2 -0.04 -0.24 -0.08 -0.04 1.69 1.28 2ordA1 LYS 310 HD3 -0.02 0.01 -0.05 -0.04 1.68 1.58 2ordA1 LYS 310 HE2 -0.01 -0.02 -0.08 -0.04 2.99 2.85 2ordA1 LYS 310 HE3 -0.02 0.24 -0.14 -0.04 2.99 3.03 2ordA1 GLU 311 H 0.02 0.54 -0.80 -0.55 8.60 7.82 2ordA1 GLU 311 HA 0.01 0.00 0.40 -0.75 4.29 3.96 2ordA1 GLU 311 HB2 0.02 0.12 0.15 -0.04 2.09 2.34 2ordA1 GLU 311 HB3 0.01 -0.11 0.03 -0.04 1.99 1.87 2ordA1 GLU 312 H 0.09 0.46 0.25 -0.55 8.60 8.85 2ordA1 GLU 312 HA -0.03 0.02 0.38 -0.75 4.29 3.91 2ordA1 GLU 312 HB2 0.05 0.04 0.11 -0.04 2.09 2.24 2ordA1 GLU 312 HB3 0.21 0.02 -0.01 -0.04 1.99 2.18 2ordA1 TYR 313 H 0.23 0.26 -0.29 -0.55 8.29 7.94 2ordA1 TYR 313 HA 0.02 0.09 0.71 -0.75 4.56 4.63 2ordA1 TYR 313 HB2 0.03 0.10 0.08 -0.04 3.06 3.23 2ordA1 TYR 313 HB3 0.05 -0.15 -0.03 -0.04 2.98 2.81 2ordA1 TYR 313 HD2 0.02 -0.00 -0.14 -0.04 7.15 6.98 2ordA1 TYR 313 HE2 0.01 0.02 -0.10 -0.04 6.85 6.73 2ordA1 ASP 314 H 0.02 0.17 0.16 -0.55 8.40 8.21 2ordA1 ASP 314 HA 0.04 0.22 0.35 -0.75 4.63 4.50 2ordA1 ASP 314 HB2 0.02 -0.05 0.11 -0.04 2.71 2.76 2ordA1 ASP 314 HB3 0.03 -0.04 0.05 -0.04 2.70 2.69 2ordA1 VAL 315 H 0.14 0.06 -0.28 -0.55 8.24 7.61 2ordA1 VAL 315 HA 0.10 0.02 0.46 -0.75 4.13 3.96 2ordA1 VAL 315 HB 0.13 -0.07 0.10 -0.04 2.12 2.24 2ordA1 VAL 315 HG13 0.07 0.00 -0.01 -0.04 0.97 0.99 2ordA1 VAL 315 HG23 0.20 0.02 -0.11 -0.04 0.95 1.01 2ordA1 VAL 316 H 0.15 0.46 -0.40 -0.55 8.24 7.90 2ordA1 VAL 316 HA 0.02 0.06 0.85 -0.75 4.13 4.30 2ordA1 VAL 316 HB 0.06 0.23 0.22 -0.04 2.12 2.59 2ordA1 VAL 316 HG13 -0.13 0.00 -0.10 -0.04 0.97 0.70 2ordA1 VAL 316 HG23 0.09 -0.05 -0.07 -0.04 0.95 0.88 2ordA1 ALA 317 H -0.07 0.45 0.35 -0.55 8.40 8.59 2ordA1 ALA 317 HA -0.00 0.13 0.51 -0.75 4.34 4.22 2ordA1 ALA 317 HB3 -0.02 -0.05 -0.14 -0.04 1.41 1.17 2ordA1 ASP 318 H -0.13 0.37 0.21 -0.55 8.40 8.30 2ordA1 ASP 318 HA -0.06 0.15 0.53 -0.75 4.63 4.50 2ordA1 ASP 318 HB2 -0.04 0.08 -0.34 -0.04 2.71 2.37 2ordA1 ASP 318 HB3 -0.07 -0.07 -0.07 -0.04 2.70 2.44 2ordA1 VAL 319 H -0.06 0.27 0.18 -0.55 8.24 8.08 2ordA1 VAL 319 HA -0.13 0.00 0.93 -0.75 4.13 4.18 2ordA1 VAL 319 HB -0.07 0.00 0.02 -0.04 2.12 2.03 2ordA1 VAL 319 HG13 -0.12 -0.01 -0.12 -0.04 0.97 0.69 2ordA1 VAL 319 HG23 -0.13 0.02 -0.19 -0.04 0.95 0.61 2ordA1 ARG 320 H -0.07 0.70 0.36 -0.55 8.46 8.90 2ordA1 ARG 320 HA -0.02 0.14 0.68 -0.75 4.34 4.39 2ordA1 ARG 320 HB2 0.01 -0.07 0.16 -0.04 1.90 1.96 2ordA1 ARG 320 HB3 -0.02 0.02 -0.10 -0.04 1.80 1.67 2ordA1 ARG 320 HG2 -0.04 -0.08 -0.01 -0.04 1.67 1.49 2ordA1 ARG 320 HG3 -0.01 0.23 -0.00 -0.04 1.67 1.85 2ordA1 ARG 320 HD2 0.01 -0.09 0.04 -0.04 3.22 3.15 2ordA1 ARG 320 HD3 -0.01 -0.11 -0.08 -0.04 3.22 2.97 2ordA1 GLY 321 H 0.01 0.24 0.11 -0.55 8.43 8.24 2ordA1 GLY 321 HA2 0.03 -0.02 0.15 -0.51 4.01 3.65 2ordA1 GLY 321 HA3 0.01 0.28 0.72 -0.51 4.01 4.51 2ordA1 GLY 323 HA2 -0.00 -0.06 0.13 -0.51 4.01 3.57 2ordA1 GLY 323 HA3 -0.01 -0.02 0.28 -0.51 4.01 3.75 2ordA1 LEU 324 H -0.02 0.59 0.20 -0.55 8.37 8.60 2ordA1 LEU 324 HA 0.00 0.19 0.72 -0.75 4.35 4.51 2ordA1 LEU 324 HB2 -0.06 0.00 0.10 -0.04 1.64 1.65 2ordA1 LEU 324 HB3 -0.09 -0.00 0.03 -0.04 1.64 1.53 2ordA1 LEU 324 HG -0.04 0.00 -0.17 -0.04 1.64 1.39 2ordA1 LEU 324 HD13 -0.12 -0.01 -0.05 -0.04 0.93 0.71 2ordA1 LEU 324 HD23 -0.03 0.00 -0.19 -0.04 0.89 0.63 2ordA1 ILE 326 HA 0.00 0.03 0.46 -0.75 4.18 3.91 2ordA1 ILE 326 HB 0.06 -0.06 0.04 -0.04 1.89 1.89 2ordA1 ILE 326 HG12 0.00 -0.07 -0.02 -0.04 1.49 1.36 2ordA1 ILE 326 HG13 0.03 -0.04 0.08 -0.04 1.21 1.24 2ordA1 ILE 326 HG23 -0.08 -0.01 -0.14 -0.04 0.93 0.65 2ordA1 ILE 326 HD13 0.03 0.03 -0.00 -0.04 0.88 0.89 2ordA1 GLY 327 H -0.03 0.64 0.36 -0.55 8.43 8.85 2ordA1 GLY 327 HA2 -0.04 0.24 0.97 -0.51 4.01 4.67 2ordA1 GLY 327 HA3 -0.04 0.06 0.27 -0.51 4.01 3.78 2ordA1 ILE 328 H -0.15 0.66 0.32 -0.55 8.25 8.54 2ordA1 ILE 328 HA -0.27 0.23 1.05 -0.75 4.18 4.44 2ordA1 ILE 328 HB -0.31 -0.09 0.16 -0.04 1.89 1.61 2ordA1 ILE 328 HG12 -0.34 0.05 -0.05 -0.04 1.49 1.11 2ordA1 ILE 328 HG13 -0.31 -0.04 -0.46 -0.04 1.21 0.35 2ordA1 ILE 328 HG23 -0.55 0.01 -0.08 -0.04 0.93 0.26 2ordA1 ILE 328 HD13 -0.78 -0.01 -0.11 -0.04 0.88 -0.07 2ordA1 GLN 329 H -0.28 0.68 0.33 -0.55 8.47 8.65 2ordA1 GLN 329 HA -0.26 0.00 0.91 -0.75 4.36 4.25 2ordA1 GLN 329 HB2 -0.11 0.00 -0.02 -0.04 2.15 1.98 2ordA1 GLN 329 HB3 -0.13 0.00 0.12 -0.04 2.02 1.97 2ordA1 GLN 329 HG2 -0.05 0.00 -0.21 -0.04 2.40 2.10 2ordA1 GLN 329 HG3 -0.04 0.00 0.12 -0.04 2.39 2.42 2ordA1 GLN 329 HE21 -0.01 -0.10 -0.03 -0.04 6.97 6.78 2ordA1 GLN 329 HE22 -0.01 0.00 -0.06 -0.04 7.69 7.58 2ordA1 PHE 330 H -0.02 0.63 0.41 -0.55 8.34 8.80 2ordA1 PHE 330 HA -0.00 0.20 1.11 -0.75 4.62 5.18 2ordA1 PHE 330 HB2 0.00 0.03 0.10 -0.04 3.15 3.24 2ordA1 PHE 330 HB3 0.01 0.01 0.13 -0.04 3.06 3.17 2ordA1 PHE 330 HD2 -0.00 0.08 -0.09 -0.04 7.28 7.23 2ordA1 PHE 330 HE2 -0.02 -0.03 -0.10 -0.04 7.38 7.18 2ordA1 PHE 330 HZ -0.03 -0.01 -0.11 -0.04 7.32 7.14 2ordA1 ARG 331 H 0.15 0.65 0.31 -0.55 8.46 9.03 2ordA1 ARG 331 HA 0.05 0.05 0.57 -0.75 4.34 4.26 2ordA1 ARG 331 HB2 0.08 -0.06 0.12 -0.04 1.90 2.00 2ordA1 ARG 331 HB3 0.05 -0.13 0.10 -0.04 1.80 1.78 2ordA1 ARG 331 HG2 0.07 0.10 -0.04 -0.04 1.67 1.76 2ordA1 ARG 331 HG3 0.06 0.09 0.06 -0.04 1.67 1.83 2ordA1 GLU 332 H 0.04 0.14 0.19 -0.55 8.60 8.42 2ordA1 GLU 332 HA 0.04 0.14 0.25 -0.75 4.29 3.97 2ordA1 GLU 332 HB2 0.02 0.03 0.18 -0.04 2.09 2.28 2ordA1 GLU 332 HB3 0.02 -0.02 0.04 -0.04 1.99 1.99 2ordA1 GLU 332 HG2 0.01 -0.01 0.00 -0.04 2.34 2.31 2ordA1 GLU 332 HG3 0.02 0.02 0.07 -0.04 2.34 2.40 2ordA1 GLU 333 H 0.03 0.04 -0.26 -0.55 8.60 7.86 2ordA1 GLU 333 HA 0.01 0.00 0.40 -0.75 4.29 3.95 2ordA1 GLU 333 HB2 0.01 0.00 0.06 -0.04 2.09 2.12 2ordA1 GLU 333 HB3 0.02 0.00 0.06 -0.04 1.99 2.03 2ordA1 GLU 333 HG2 0.03 0.07 -0.18 -0.04 2.34 2.22 2ordA1 GLU 333 HG3 0.02 0.00 -0.07 -0.04 2.34 2.25 2ordA1 VAL 334 H 0.04 0.60 -0.36 -0.55 8.24 7.98 2ordA1 VAL 334 HA -0.03 0.08 0.83 -0.75 4.13 4.26 2ordA1 VAL 334 HB 0.04 0.15 0.08 -0.04 2.12 2.35 2ordA1 VAL 334 HG13 -0.25 -0.02 -0.20 -0.04 0.97 0.46 2ordA1 VAL 334 HG23 0.00 -0.02 -0.10 -0.04 0.95 0.79 2ordA1 SER 335 H -0.04 0.14 0.12 -0.55 8.46 8.13 2ordA1 SER 335 HA 0.01 0.19 0.71 -0.75 4.49 4.65 2ordA1 SER 335 HB2 -0.01 0.17 0.10 -0.04 3.95 4.17 2ordA1 SER 335 HB3 -0.03 -0.02 0.20 -0.04 3.93 4.04 2ordA1 ASN 336 H 0.07 0.27 0.16 -0.55 8.53 8.48 2ordA1 ASN 336 HA 0.04 0.14 0.37 -0.75 4.76 4.56 2ordA1 ASN 336 HB2 0.20 0.13 -0.30 -0.04 2.88 2.87 2ordA1 ASN 336 HB3 0.24 0.16 -0.31 -0.04 2.79 2.84 2ordA1 ASN 336 HD21 0.04 -0.03 0.08 -0.04 7.03 7.08 2ordA1 ASN 336 HD22 0.08 0.49 0.20 -0.04 7.74 8.47 2ordA1 ARG 337 H 0.02 0.10 -0.17 -0.55 8.46 7.86 2ordA1 ARG 337 HA 0.03 0.14 0.39 -0.75 4.34 4.14 2ordA1 ARG 337 HB2 -0.01 -0.02 0.04 -0.04 1.90 1.87 2ordA1 ARG 337 HB3 -0.03 0.06 0.01 -0.04 1.80 1.79 2ordA1 ARG 337 HG2 0.01 -0.06 0.04 -0.04 1.67 1.62 2ordA1 ARG 337 HG3 -0.01 0.05 0.02 -0.04 1.67 1.68 2ordA1 ARG 337 HD2 -0.06 0.01 0.00 -0.04 3.22 3.13 2ordA1 ARG 337 HD3 -0.00 0.03 -0.03 -0.04 3.22 3.18 2ordA1 GLU 338 H -0.02 0.07 -0.24 -0.55 8.60 7.86 2ordA1 GLU 338 HA 0.01 0.00 0.51 -0.75 4.29 4.05 2ordA1 GLU 338 HB2 -0.02 0.00 0.11 -0.04 2.09 2.14 2ordA1 GLU 338 HB3 -0.05 0.00 0.14 -0.04 1.99 2.04 2ordA1 GLU 338 HG2 -0.03 0.06 -0.13 -0.04 2.34 2.19 2ordA1 GLU 338 HG3 0.00 0.00 0.06 -0.04 2.34 2.36 2ordA1 VAL 339 H -0.11 0.55 -0.17 -0.55 8.24 7.96 2ordA1 VAL 339 HA -0.10 0.07 0.35 -0.75 4.13 3.70 2ordA1 VAL 339 HB -0.24 0.10 0.08 -0.04 2.12 2.02 2ordA1 VAL 339 HG13 -0.13 0.01 -0.17 -0.04 0.97 0.64 2ordA1 VAL 339 HG23 -0.78 0.04 -0.09 -0.04 0.95 0.09 2ordA1 ALA 340 H 0.07 0.56 -0.16 -0.55 8.40 8.33 2ordA1 ALA 340 HA 0.16 0.03 0.37 -0.75 4.34 4.15 2ordA1 ALA 340 HB3 0.27 0.02 0.06 -0.04 1.41 1.72 2ordA1 THR 341 H 0.14 0.47 -0.18 -0.55 8.28 8.15 2ordA1 THR 341 HA 0.37 -0.00 0.50 -0.75 4.39 4.50 2ordA1 THR 341 HB 0.08 0.03 0.20 -0.04 4.32 4.59 2ordA1 THR 341 HG23 0.12 -0.01 -0.07 -0.04 1.22 1.23 2ordA1 LYS 342 H 0.08 0.65 -0.05 -0.55 8.42 8.55 2ordA1 LYS 342 HA 0.09 -0.01 0.46 -0.75 4.32 4.12 2ordA1 LYS 342 HB2 0.02 0.08 0.12 -0.04 1.87 2.05 2ordA1 LYS 342 HB3 0.03 0.00 0.02 -0.04 1.79 1.80 2ordA1 LYS 342 HG2 0.04 -0.00 0.06 -0.04 1.46 1.52 2ordA1 LYS 342 HG3 0.01 -0.00 -0.03 -0.04 1.46 1.39 2ordA1 LYS 342 HD2 0.03 0.05 -0.01 -0.04 1.69 1.72 2ordA1 LYS 342 HD3 0.05 -0.02 0.02 -0.04 1.68 1.69 2ordA1 LYS 342 HE2 0.05 -0.06 -0.04 -0.04 2.99 2.90 2ordA1 LYS 342 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 2ordA1 CYS 343 H 0.08 0.63 -0.13 -0.55 8.50 8.54 2ordA1 CYS 343 HA 0.02 0.03 0.48 -0.75 4.58 4.35 2ordA1 CYS 343 HB2 0.09 0.07 0.17 -0.04 2.97 3.25 2ordA1 CYS 343 HB3 0.02 0.05 -0.05 -0.04 2.97 2.95 2ordA1 PHE 344 H 0.22 0.51 -0.11 -0.55 8.34 8.41 2ordA1 PHE 344 HA 0.00 -0.02 0.35 -0.75 4.62 4.20 2ordA1 PHE 344 HB2 -0.39 -0.04 0.14 -0.04 3.15 2.82 2ordA1 PHE 344 HB3 0.11 0.16 0.26 -0.04 3.06 3.54 2ordA1 PHE 344 HD2 -0.09 0.03 -0.10 -0.04 7.28 7.09 2ordA1 PHE 344 HE2 -0.09 -0.02 -0.14 -0.04 7.38 7.09 2ordA1 PHE 344 HZ -0.04 0.08 -0.33 -0.04 7.32 6.99 2ordA1 GLU 345 H 0.21 0.56 -0.08 -0.55 8.60 8.73 2ordA1 GLU 345 HA -0.05 -0.01 0.48 -0.75 4.29 3.96 2ordA1 GLU 345 HB2 0.08 0.13 0.13 -0.04 2.09 2.39 2ordA1 GLU 345 HB3 0.05 -0.05 0.09 -0.04 1.99 2.03 2ordA1 GLU 345 HG2 0.21 -0.06 0.04 -0.04 2.34 2.49 2ordA1 GLU 345 HG3 0.29 0.20 0.06 -0.04 2.34 2.86 2ordA1 ASN 346 H -0.02 0.40 -0.50 -0.55 8.53 7.86 2ordA1 ASN 346 HA -0.08 0.11 0.81 -0.75 4.76 4.85 2ordA1 ASN 346 HB2 -0.02 0.11 0.16 -0.04 2.88 3.08 2ordA1 ASN 346 HB3 -0.04 -0.09 0.19 -0.04 2.79 2.81 2ordA1 ASN 346 HD21 0.01 -0.09 -0.07 -0.04 7.03 6.84 2ordA1 ASN 346 HD22 0.01 0.53 0.04 -0.04 7.74 8.28 2ordA1 LYS 347 H -0.20 0.45 -0.36 -0.55 8.42 7.75 2ordA1 LYS 347 HA -0.38 0.01 0.30 -0.75 4.32 3.50 2ordA1 LYS 347 HB2 -0.17 0.13 0.01 -0.04 1.87 1.80 2ordA1 LYS 347 HB3 -0.37 0.00 0.34 -0.04 1.79 1.72 2ordA1 LYS 347 HG2 -0.27 0.03 -0.28 -0.04 1.46 0.90 2ordA1 LYS 347 HG3 -0.27 -0.04 -0.03 -0.04 1.46 1.07 2ordA1 LYS 347 HD2 -1.26 0.00 -0.10 -0.04 1.69 0.29 2ordA1 LYS 347 HD3 -1.01 0.10 -0.01 -0.04 1.68 0.72 2ordA1 LYS 347 HE2 -0.26 -0.06 -0.02 -0.04 2.99 2.62 2ordA1 LYS 347 HE3 -0.34 -0.11 -0.04 -0.04 2.99 2.45 2ordA1 LEU 348 H -0.07 0.68 -0.17 -0.55 8.37 8.26 2ordA1 LEU 348 HA -0.17 0.18 0.93 -0.75 4.35 4.53 2ordA1 LEU 348 HB2 -0.18 0.04 -0.03 -0.04 1.64 1.44 2ordA1 LEU 348 HB3 -0.09 0.01 -0.01 -0.04 1.64 1.51 2ordA1 LEU 348 HG -0.18 -0.04 -0.47 -0.04 1.64 0.90 2ordA1 LEU 348 HD13 -0.59 0.01 0.03 -0.04 0.93 0.33 2ordA1 LEU 348 HD23 -0.15 -0.00 -0.06 -0.04 0.89 0.64 2ordA1 LEU 349 H -0.11 0.66 0.28 -0.55 8.37 8.65 2ordA1 LEU 349 HA -0.12 0.16 0.72 -0.75 4.35 4.36 2ordA1 LEU 349 HB2 -0.06 -0.25 0.16 -0.04 1.64 1.45 2ordA1 LEU 349 HB3 -0.08 0.01 -0.03 -0.04 1.64 1.51 2ordA1 LEU 349 HG 0.03 0.09 -0.28 -0.04 1.64 1.44 2ordA1 LEU 349 HD13 -0.10 -0.03 -0.16 -0.04 0.93 0.60 2ordA1 LEU 349 HD23 0.09 0.04 -0.23 -0.04 0.89 0.75 2ordA1 VAL 350 H -0.05 0.27 0.20 -0.55 8.24 8.11 2ordA1 VAL 350 HA 0.07 0.26 0.69 -0.75 4.13 4.39 2ordA1 VAL 350 HB 0.25 0.10 -0.00 -0.04 2.12 2.42 2ordA1 VAL 350 HG13 0.09 0.01 -0.32 -0.04 0.97 0.70 2ordA1 VAL 350 HG23 0.17 -0.00 -0.15 -0.04 0.95 0.93 2ordA1 VAL 351 H 0.15 0.57 0.23 -0.55 8.24 8.64 2ordA1 VAL 351 HA 0.17 0.21 1.07 -0.75 4.13 4.83 2ordA1 VAL 351 HB 0.07 0.02 0.18 -0.04 2.12 2.35 2ordA1 VAL 351 HG13 0.05 0.05 -0.04 -0.04 0.97 1.00 2ordA1 VAL 351 HG23 0.06 0.01 -0.04 -0.04 0.95 0.93 2ordA1 PRO 352 HA 0.10 0.20 0.70 -0.51 4.44 4.94 2ordA1 PRO 352 HB2 0.04 -0.02 0.01 -0.04 2.28 2.26 2ordA1 PRO 352 HB3 0.06 -0.01 0.05 -0.04 2.02 2.09 2ordA1 PRO 352 HG2 0.03 -0.00 0.06 -0.04 2.03 2.07 2ordA1 PRO 352 HG3 0.14 0.03 0.02 -0.04 2.03 2.19 2ordA1 PRO 352 HD2 0.12 0.06 0.23 -0.04 3.68 4.04 2ordA1 PRO 352 HD3 0.27 0.26 0.19 -0.04 3.65 4.33 2ordA1 ALA 353 H 0.05 0.71 0.30 -0.55 8.40 8.91 2ordA1 ALA 353 HA 0.01 0.07 0.51 -0.75 4.34 4.17 2ordA1 ALA 353 HB3 0.00 0.00 -0.09 -0.04 1.41 1.29 2ordA1 GLY 354 H -0.01 0.60 0.12 -0.55 8.43 8.60 2ordA1 GLY 354 HA2 -0.00 -0.04 0.45 -0.51 4.01 3.92 2ordA1 GLY 354 HA3 -0.01 0.04 0.34 -0.51 4.01 3.87 2ordA1 ASN 355 H -0.01 0.06 0.18 -0.55 8.53 8.21 2ordA1 ASN 355 HA -0.01 -0.02 0.36 -0.75 4.76 4.34 2ordA1 ASN 355 HB2 -0.02 0.28 -0.09 -0.04 2.88 3.01 2ordA1 ASN 355 HB3 -0.02 -0.01 0.21 -0.04 2.79 2.93 2ordA1 ASN 355 HD21 -0.02 -0.14 -0.04 -0.04 7.03 6.78 2ordA1 ASN 355 HD22 -0.03 0.61 -0.04 -0.04 7.74 8.24 2ordA1 ASN 356 H 0.02 -0.02 -0.16 -0.55 8.53 7.83 2ordA1 ASN 356 HA 0.07 -0.10 0.36 -0.75 4.76 4.34 2ordA1 ASN 356 HB2 0.04 -0.10 -0.12 -0.04 2.88 2.66 2ordA1 ASN 356 HB3 0.06 0.21 0.17 -0.04 2.79 3.19 2ordA1 ASN 356 HD21 0.12 0.66 0.13 -0.04 7.03 7.89 2ordA1 ASN 356 HD22 0.12 0.28 -0.14 -0.04 7.74 7.96 2ordA1 THR 357 H 0.04 0.34 -0.16 -0.55 8.28 7.96 2ordA1 THR 357 HA -0.04 0.29 1.16 -0.75 4.39 5.06 2ordA1 THR 357 HB -0.04 0.02 -0.12 -0.04 4.32 4.13 2ordA1 THR 357 HG23 -0.05 0.04 -0.26 -0.04 1.22 0.90 2ordA1 ILE 358 H 0.02 0.60 0.36 -0.55 8.25 8.69 2ordA1 ILE 358 HA 0.13 0.11 0.66 -0.75 4.18 4.33 2ordA1 ILE 358 HB 0.23 -0.02 -0.11 -0.04 1.89 1.95 2ordA1 ILE 358 HG12 0.27 0.06 0.06 -0.04 1.49 1.85 2ordA1 ILE 358 HG13 0.09 0.01 -0.20 -0.04 1.21 1.07 2ordA1 ILE 358 HG23 0.27 -0.03 -0.11 -0.04 0.93 1.02 2ordA1 ILE 358 HD13 0.31 -0.01 -0.15 -0.04 0.88 1.00 2ordA1 ARG 359 H 0.14 0.41 0.15 -0.55 8.46 8.61 2ordA1 ARG 359 HA 0.08 0.36 1.06 -0.75 4.34 5.09 2ordA1 ARG 359 HB2 0.08 -0.09 0.14 -0.04 1.90 1.99 2ordA1 ARG 359 HB3 0.08 0.12 -0.10 -0.04 1.80 1.85 2ordA1 ARG 359 HG2 0.03 0.08 -0.19 -0.04 1.67 1.55 2ordA1 ARG 359 HG3 0.04 -0.07 -0.29 -0.04 1.67 1.31 2ordA1 ARG 359 HD2 0.03 0.00 -0.14 -0.04 3.22 3.07 2ordA1 ARG 359 HD3 0.01 -0.06 -0.17 -0.04 3.22 2.96 2ordA1 PHE 360 H 0.23 0.76 0.30 -0.55 8.34 9.08 2ordA1 PHE 360 HA 0.15 0.04 0.89 -0.75 4.62 4.95 2ordA1 PHE 360 HB2 0.07 0.10 0.15 -0.04 3.15 3.43 2ordA1 PHE 360 HB3 0.15 -0.00 0.01 -0.04 3.06 3.18 2ordA1 PHE 360 HD2 0.17 0.00 -0.20 -0.04 7.28 7.21 2ordA1 PHE 360 HE2 -0.01 -0.04 -0.14 -0.04 7.38 7.15 2ordA1 PHE 360 HZ -0.10 0.03 -0.18 -0.04 7.32 7.03 2ordA1 LEU 361 H 0.01 0.62 0.11 -0.55 8.37 8.58 2ordA1 LEU 361 HA -0.04 0.45 0.85 -0.75 4.35 4.85 2ordA1 LEU 361 HB2 -0.03 -0.11 0.04 -0.04 1.64 1.50 2ordA1 LEU 361 HB3 -0.04 -0.09 0.02 -0.04 1.64 1.49 2ordA1 LEU 361 HG 0.05 -0.03 -0.44 -0.04 1.64 1.18 2ordA1 LEU 361 HD13 0.01 -0.06 -0.09 -0.04 0.93 0.75 2ordA1 LEU 361 HD23 0.01 0.08 -0.08 -0.04 0.89 0.86 2ordA1 PRO 362 HA -0.56 0.00 0.52 -0.51 4.44 3.89 2ordA1 PRO 362 HB2 -0.68 0.08 -0.01 -0.04 2.28 1.63 2ordA1 PRO 362 HB3 -2.25 -0.08 0.08 -0.04 2.02 -0.28 2ordA1 PRO 362 HG2 -0.32 0.09 -0.09 -0.04 2.03 1.67 2ordA1 PRO 362 HG3 -0.50 -0.01 -0.04 -0.04 2.03 1.43 2ordA1 PRO 362 HD2 -0.15 0.46 -0.08 -0.04 3.68 3.87 2ordA1 PRO 362 HD3 -0.27 -0.01 -0.23 -0.04 3.65 3.09 2ordA1 PRO 363 HA -0.14 0.15 0.48 -0.51 4.44 4.42 2ordA1 PRO 363 HB2 -0.11 -0.13 -0.16 -0.04 2.28 1.83 2ordA1 PRO 363 HB3 -0.12 0.01 0.04 -0.04 2.02 1.91 2ordA1 PRO 363 HG2 -0.16 -0.07 -0.04 -0.04 2.03 1.72 2ordA1 PRO 363 HG3 -0.22 0.01 0.13 -0.04 2.03 1.91 2ordA1 PRO 363 HD2 -0.37 0.02 0.23 -0.04 3.68 3.52 2ordA1 PRO 363 HD3 -0.32 0.26 0.34 -0.04 3.65 3.89 2ordA1 LEU 364 H -0.05 0.44 0.28 -0.55 8.37 8.50 2ordA1 LEU 364 HA -0.08 0.16 0.41 -0.75 4.35 4.08 2ordA1 LEU 364 HB2 0.15 0.07 0.10 -0.04 1.64 1.92 2ordA1 LEU 364 HB3 0.09 -0.01 0.07 -0.04 1.64 1.75 2ordA1 LEU 364 HG -0.02 -0.07 0.10 -0.04 1.64 1.61 2ordA1 LEU 364 HD13 0.04 0.01 -0.13 -0.04 0.93 0.80 2ordA1 LEU 364 HD23 -0.05 0.03 -0.08 -0.04 0.89 0.75 2ordA1 THR 365 H -0.01 0.06 -0.29 -0.55 8.28 7.49 2ordA1 THR 365 HA -0.08 0.16 0.57 -0.75 4.39 4.29 2ordA1 THR 365 HB 0.06 -0.05 0.05 -0.04 4.32 4.34 2ordA1 THR 365 HG23 0.19 0.02 0.01 -0.04 1.22 1.40 2ordA1 VAL 366 H -0.13 0.46 -0.57 -0.55 8.24 7.45 2ordA1 VAL 366 HA -0.07 -0.14 0.27 -0.75 4.13 3.44 2ordA1 VAL 366 HB -0.27 0.13 0.05 -0.04 2.12 1.99 2ordA1 VAL 366 HG13 -0.19 0.02 -0.16 -0.04 0.97 0.60 2ordA1 VAL 366 HG23 -0.09 -0.00 -0.05 -0.04 0.95 0.77 2ordA1 GLU 367 H 0.02 -0.01 0.19 -0.55 8.60 8.25 2ordA1 GLU 367 HA -0.09 0.25 0.63 -0.75 4.29 4.33 2ordA1 GLU 367 HB2 0.07 0.07 0.17 -0.04 2.09 2.35 2ordA1 GLU 367 HB3 0.09 -0.27 0.05 -0.04 1.99 1.82 2ordA1 GLU 367 HG2 0.03 0.15 0.07 -0.04 2.34 2.55 2ordA1 GLU 367 HG3 0.07 0.03 0.06 -0.04 2.34 2.46 2ordA1 TYR 368 H -0.03 0.22 0.17 -0.55 8.29 8.11 2ordA1 TYR 368 HA -0.03 0.16 0.43 -0.75 4.56 4.37 2ordA1 TYR 368 HB2 -0.10 -0.05 0.13 -0.04 3.06 3.00 2ordA1 TYR 368 HB3 -0.26 0.04 -0.01 -0.04 2.98 2.71 2ordA1 TYR 368 HD2 -0.33 -0.03 0.06 -0.04 7.15 6.80 2ordA1 TYR 368 HE2 -0.09 0.04 -0.04 -0.04 6.85 6.72 2ordA1 GLY 369 H 0.13 0.11 -0.14 -0.55 8.43 7.98 2ordA1 GLY 369 HA2 0.11 0.10 0.44 -0.51 4.01 4.15 2ordA1 GLY 369 HA3 0.10 0.08 0.26 -0.51 4.01 3.94 2ordA1 GLU 370 H 0.12 0.09 -0.32 -0.55 8.60 7.94 2ordA1 GLU 370 HA 0.11 0.08 0.55 -0.75 4.29 4.28 2ordA1 GLU 370 HB2 0.11 0.08 0.15 -0.04 2.09 2.39 2ordA1 GLU 370 HB3 0.10 0.05 0.06 -0.04 1.99 2.16 2ordA1 GLU 370 HG2 0.36 0.07 0.03 -0.04 2.34 2.75 2ordA1 GLU 370 HG3 0.21 -0.08 0.04 -0.04 2.34 2.46 2ordA1 ILE 371 H 0.16 0.49 -0.15 -0.55 8.25 8.20 2ordA1 ILE 371 HA 0.34 0.07 0.42 -0.75 4.18 4.26 2ordA1 ILE 371 HB 0.27 0.13 0.17 -0.04 1.89 2.42 2ordA1 ILE 371 HG12 0.24 0.04 -0.03 -0.04 1.49 1.70 2ordA1 ILE 371 HG13 0.15 -0.04 -0.08 -0.04 1.21 1.19 2ordA1 ILE 371 HG23 0.35 -0.00 -0.16 -0.04 0.93 1.07 2ordA1 ILE 371 HD13 0.03 0.01 -0.12 -0.04 0.88 0.77 2ordA1 ASP 372 H 0.19 0.43 -0.15 -0.55 8.40 8.32 2ordA1 ASP 372 HA 0.14 0.00 0.35 -0.75 4.63 4.37 2ordA1 ASP 372 HB2 0.21 0.00 0.10 -0.04 2.71 2.98 2ordA1 ASP 372 HB3 0.12 0.00 0.13 -0.04 2.70 2.90 2ordA1 LEU 373 H 0.06 0.51 -0.19 -0.55 8.37 8.20 2ordA1 LEU 373 HA 0.01 0.02 0.45 -0.75 4.35 4.08 2ordA1 LEU 373 HB2 0.08 0.06 0.15 -0.04 1.64 1.89 2ordA1 LEU 373 HB3 -0.02 0.08 0.15 -0.04 1.64 1.81 2ordA1 LEU 373 HG -0.01 0.03 -0.08 -0.04 1.64 1.55 2ordA1 LEU 373 HD13 0.05 -0.01 0.04 -0.04 0.93 0.97 2ordA1 LEU 373 HD23 0.28 -0.01 -0.00 -0.04 0.89 1.11 2ordA1 ALA 374 H -0.21 0.52 -0.23 -0.55 8.40 7.93 2ordA1 ALA 374 HA -0.40 0.03 0.42 -0.75 4.34 3.64 2ordA1 ALA 374 HB3 -1.15 0.03 0.10 -0.04 1.41 0.34 2ordA1 VAL 375 H -0.00 0.52 -0.05 -0.55 8.24 8.15 2ordA1 VAL 375 HA 0.11 0.04 0.40 -0.75 4.13 3.92 2ordA1 VAL 375 HB 0.05 0.02 0.14 -0.04 2.12 2.28 2ordA1 VAL 375 HG13 -0.01 -0.01 -0.15 -0.04 0.97 0.77 2ordA1 VAL 375 HG23 0.12 0.04 0.01 -0.04 0.95 1.08 2ordA1 GLU 376 H 0.01 0.66 -0.08 -0.55 8.60 8.64 2ordA1 GLU 376 HA 0.01 0.01 0.44 -0.75 4.29 3.99 2ordA1 GLU 376 HB2 0.01 0.09 0.13 -0.04 2.09 2.27 2ordA1 GLU 376 HB3 0.02 -0.04 0.02 -0.04 1.99 1.94 2ordA1 GLU 376 HG2 0.04 0.14 0.08 -0.04 2.34 2.56 2ordA1 GLU 376 HG3 0.04 -0.06 -0.01 -0.04 2.34 2.26 2ordA1 THR 377 H -0.04 0.48 -0.28 -0.55 8.28 7.89 2ordA1 THR 377 HA -0.02 0.01 0.47 -0.75 4.39 4.10 2ordA1 THR 377 HB -0.10 0.05 0.17 -0.04 4.32 4.40 2ordA1 THR 377 HG23 -0.06 -0.01 -0.05 -0.04 1.22 1.07 2ordA1 LEU 378 H -0.00 0.64 -0.07 -0.55 8.37 8.40 2ordA1 LEU 378 HA 0.02 -0.02 0.40 -0.75 4.35 3.99 2ordA1 LEU 378 HB2 0.18 -0.01 0.06 -0.04 1.64 1.83 2ordA1 LEU 378 HB3 0.06 0.13 0.14 -0.04 1.64 1.93 2ordA1 LEU 378 HG -0.03 0.00 -0.26 -0.04 1.64 1.31 2ordA1 LEU 378 HD13 0.13 -0.03 -0.05 -0.04 0.93 0.94 2ordA1 LEU 378 HD23 -0.01 -0.00 -0.08 -0.04 0.89 0.75 2ordA1 LYS 379 H -0.06 0.69 -0.10 -0.55 8.42 8.40 2ordA1 LYS 379 HA -0.35 -0.01 0.41 -0.75 4.32 3.62 2ordA1 LYS 379 HB2 -0.01 0.10 0.14 -0.04 1.87 2.06 2ordA1 LYS 379 HB3 0.05 -0.06 -0.02 -0.04 1.79 1.72 2ordA1 LYS 379 HG2 -0.38 -0.03 -0.02 -0.04 1.46 0.99 2ordA1 LYS 379 HG3 -0.12 0.15 0.02 -0.04 1.46 1.47 2ordA1 LYS 379 HD2 0.02 -0.04 -0.10 -0.04 1.69 1.54 2ordA1 LYS 379 HD3 0.12 -0.04 -0.04 -0.04 1.68 1.67 2ordA1 LYS 379 HE2 0.09 0.01 -0.07 -0.04 2.99 2.98 2ordA1 LYS 379 HE3 -0.02 0.03 -0.09 -0.04 2.99 2.88 2ordA1 LYS 380 H -0.01 0.53 -0.22 -0.55 8.42 8.17 2ordA1 LYS 380 HA 0.04 -0.02 0.38 -0.75 4.32 3.97 2ordA1 LYS 380 HB2 0.02 -0.02 0.11 -0.04 1.87 1.94 2ordA1 LYS 380 HB3 0.00 0.17 0.19 -0.04 1.79 2.11 2ordA1 VAL 381 H -0.01 0.58 -0.14 -0.55 8.24 8.12 2ordA1 VAL 381 HA 0.00 0.01 0.45 -0.75 4.13 3.84 2ordA1 VAL 381 HB -0.01 0.16 0.13 -0.04 2.12 2.36 2ordA1 VAL 381 HG13 -0.03 -0.03 -0.17 -0.04 0.97 0.70 2ordA1 VAL 381 HG23 0.00 0.03 -0.14 -0.04 0.95 0.81 2ordA1 LEU 382 H -0.04 0.59 -0.16 -0.55 8.37 8.21 2ordA1 LEU 382 HA -0.01 -0.05 0.34 -0.75 4.35 3.88 2ordA1 LEU 382 HB2 -0.18 0.11 0.09 -0.04 1.64 1.63 2ordA1 LEU 382 HB3 0.08 -0.10 0.01 -0.04 1.64 1.59 2ordA1 LEU 382 HG -0.07 0.26 -0.01 -0.04 1.64 1.78 2ordA1 LEU 382 HD13 -0.09 -0.02 -0.12 -0.04 0.93 0.66 2ordA1 LEU 382 HD23 -0.10 -0.04 -0.11 -0.04 0.89 0.60 2ordA1 GLN 383 H 0.10 0.55 -0.19 -0.55 8.47 8.38 2ordA1 GLN 383 HA 0.15 -0.02 0.43 -0.75 4.36 4.16 2ordA1 GLN 383 HB2 0.08 0.17 0.13 -0.04 2.15 2.49 2ordA1 GLN 383 HB3 0.07 -0.08 0.01 -0.04 2.02 1.99 2ordA1 GLN 383 HG2 0.15 -0.07 0.02 -0.04 2.40 2.46 2ordA1 GLN 383 HG3 0.31 0.15 0.03 -0.04 2.39 2.85 2ordA1 GLN 383 HE21 0.11 -0.05 -0.09 -0.04 6.97 6.89 2ordA1 GLN 383 HE22 0.30 -0.00 -0.12 -0.04 7.69 7.83 2ordA1 GLY 384 H 0.04 0.36 -0.40 -0.55 8.43 7.88 2ordA1 GLY 384 HA2 0.02 0.10 0.73 -0.51 4.01 4.35 2ordA1 GLY 384 HA3 0.02 -0.05 0.30 -0.51 4.01 3.77 2ordA1 ILE 385 H 0.02 0.37 -0.42 -0.55 8.25 7.68 2ordA1 ILE 385 HA -0.01 0.08 0.27 -0.75 4.18 3.76 2ordA1 ILE 385 HB -0.03 0.17 0.03 -0.04 1.89 2.02 2ordA1 ILE 385 HG12 -0.12 -0.07 -0.04 -0.04 1.49 1.21 2ordA1 ILE 385 HG13 -0.05 -0.03 0.01 -0.04 1.21 1.10 2ordA1 ILE 385 HG23 -0.01 0.05 0.05 -0.04 0.93 0.97 2ordA1 ILE 385 HD13 -0.06 -0.02 -0.15 -0.04 0.88 0.61