============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TYR 12 0.840 24.679 10.239 33.045 -99.200 -91.000 PHE 35 1.000 12.916 -8.384 38.342 -99.200 -91.000 PHE 42 1.000 17.038 -1.086 44.904 -99.200 -91.000 HIS 54 0.900 3.238 -2.691 31.772 -99.200 -91.000 TYR 70 0.840 18.687 -6.271 20.891 -99.200 -91.000 TRP 76 1.040 7.913 -8.027 29.137 -99.200 -91.000 TRP6 76 1.020 8.821 -6.221 30.361 -99.200 -91.000 PHE 102 1.000 22.185 -3.251 21.331 -99.200 -91.000 TYR 107 0.840 10.147 -0.560 22.476 -99.200 -91.000 TYR 113 0.840 20.080 3.483 29.827 -99.200 -91.000 PHE 116 1.000 16.520 2.958 39.600 -99.200 -91.000 PHE 146 1.000 30.288 4.338 22.578 -99.200 -91.000 HIS 147 0.900 20.094 5.472 24.810 -99.200 -91.000 PHE 148 1.000 26.658 9.004 26.933 -99.200 -91.000 TYR 153 0.840 18.369 8.324 40.199 -99.200 -91.000 PHE 167 1.000 32.069 -4.352 48.940 -99.200 -91.000 PHE 175 1.000 45.105 -0.275 43.810 -99.200 -91.000 HIS 177 0.900 37.722 4.602 38.096 -99.200 -91.000 PHE 202 1.000 37.183 3.343 47.660 -99.200 -91.000 HIS 231 0.900 40.791 -2.642 31.870 -99.200 -91.000 HIS 235 0.900 40.419 -9.033 25.553 -99.200 -91.000 HIS 243 0.900 35.688 -15.046 27.648 -99.200 -91.000 HIS 247 0.900 36.853 -6.449 33.230 -99.200 -91.000 TYR 253 0.840 45.750 -12.783 38.857 -99.200 -91.000 TYR 257 0.840 53.023 -7.590 31.816 -99.200 -91.000 TRP 280 1.040 40.747 -6.148 50.769 -99.200 -91.000 TRP6 280 1.020 39.631 -5.390 48.829 -99.200 -91.000 PHE 291 1.000 56.401 -12.210 26.053 -99.200 -91.000 TYR 297 0.840 44.727 -16.031 24.500 -99.200 -91.000 HIS 301 0.900 50.753 2.445 20.719 -99.200 -91.000 TRP 302 1.040 52.029 -3.247 26.116 -99.200 -91.000 TRP6 302 1.020 51.211 -5.188 27.185 -99.200 -91.000 PHE 325 1.000 53.671 -13.864 31.196 -99.200 -91.000 TRP 328 1.040 51.845 -10.680 36.115 -99.200 -91.000 TRP6 328 1.020 50.904 -12.679 35.273 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ujnA1 MET 1 HA 0.05 -0.11 0.24 -0.75 4.52 3.94 1ujnA1 MET 1 HB2 0.05 -0.02 -0.02 -0.04 2.15 2.11 1ujnA1 MET 1 HB3 0.04 0.01 0.01 -0.04 2.03 2.04 1ujnA1 MET 1 HG2 0.06 0.04 -0.18 -0.04 2.63 2.51 1ujnA1 MET 1 HG3 0.05 0.04 -0.38 -0.04 2.56 2.23 1ujnA1 MET 1 HE3 0.08 -0.01 -0.62 -0.04 2.10 1.51 1ujnA1 GLN 2 H 0.04 0.55 0.27 -0.55 8.47 8.78 1ujnA1 GLN 2 HA 0.02 0.17 0.93 -0.75 4.36 4.72 1ujnA1 GLN 2 HB2 0.02 -0.05 0.21 -0.04 2.15 2.28 1ujnA1 GLN 2 HB3 0.01 0.01 0.01 -0.04 2.02 2.01 1ujnA1 GLN 2 HG2 0.03 0.01 -0.12 -0.04 2.40 2.27 1ujnA1 GLN 2 HG3 0.03 -0.03 -0.11 -0.04 2.39 2.24 1ujnA1 GLN 2 HE21 0.02 -0.02 -0.06 -0.04 6.97 6.87 1ujnA1 GLN 2 HE22 0.03 0.02 -0.24 -0.04 7.69 7.45 1ujnA1 ARG 3 H 0.00 0.22 0.15 -0.55 8.46 8.28 1ujnA1 ARG 3 HA -0.01 0.26 1.13 -0.75 4.34 4.97 1ujnA1 ARG 3 HB2 0.01 -0.02 -0.09 -0.04 1.90 1.76 1ujnA1 ARG 3 HB3 -0.00 -0.03 0.12 -0.04 1.80 1.85 1ujnA1 ARG 3 HG2 -0.02 0.08 -0.21 -0.04 1.67 1.48 1ujnA1 ARG 3 HG3 -0.01 0.00 -0.02 -0.04 1.67 1.60 1ujnA1 ARG 3 HD2 0.02 -0.01 -0.05 -0.04 3.22 3.14 1ujnA1 ARG 3 HD3 0.00 -0.04 -0.06 -0.04 3.22 3.08 1ujnA1 LEU 4 H -0.05 0.73 0.37 -0.55 8.37 8.88 1ujnA1 LEU 4 HA -0.05 0.15 0.91 -0.75 4.35 4.61 1ujnA1 LEU 4 HB2 -0.06 0.03 0.07 -0.04 1.64 1.64 1ujnA1 LEU 4 HB3 -0.07 0.01 0.05 -0.04 1.64 1.59 1ujnA1 LEU 4 HG -0.04 0.02 -0.05 -0.04 1.64 1.53 1ujnA1 LEU 4 HD13 -0.02 -0.06 -0.27 -0.04 0.93 0.54 1ujnA1 LEU 4 HD23 -0.03 0.05 -0.05 -0.04 0.89 0.82 1ujnA1 GLU 5 H -0.09 0.21 0.17 -0.55 8.60 8.34 1ujnA1 GLU 5 HA -0.16 0.24 1.04 -0.75 4.29 4.66 1ujnA1 GLU 5 HB2 -0.09 -0.06 0.00 -0.04 2.09 1.91 1ujnA1 GLU 5 HB3 -0.11 0.11 -0.09 -0.04 1.99 1.86 1ujnA1 GLU 5 HG2 -0.06 0.10 -0.21 -0.04 2.34 2.13 1ujnA1 GLU 5 HG3 -0.05 -0.07 -0.39 -0.04 2.34 1.79 1ujnA1 VAL 6 H -0.40 0.78 0.34 -0.55 8.24 8.42 1ujnA1 VAL 6 HA -0.24 0.06 0.80 -0.75 4.13 3.99 1ujnA1 VAL 6 HB -1.26 0.11 0.18 -0.04 2.12 1.10 1ujnA1 VAL 6 HG13 -0.28 -0.00 -0.17 -0.04 0.97 0.48 1ujnA1 VAL 6 HG23 -0.38 -0.02 -0.05 -0.04 0.95 0.46 1ujnA1 ARG 7 H -0.16 0.08 0.12 -0.55 8.46 7.94 1ujnA1 ARG 7 HA -0.12 0.19 0.87 -0.75 4.34 4.52 1ujnA1 ARG 7 HB2 -0.09 -0.02 0.04 -0.04 1.90 1.79 1ujnA1 ARG 7 HB3 -0.08 0.01 -0.04 -0.04 1.80 1.65 1ujnA1 ARG 7 HG2 -0.10 0.03 -0.22 -0.04 1.67 1.34 1ujnA1 ARG 7 HG3 -0.07 -0.01 -0.07 -0.04 1.67 1.48 1ujnA1 ARG 7 HD2 -0.10 0.11 -0.27 -0.04 3.22 2.92 1ujnA1 ARG 7 HD3 -0.07 -0.02 -0.18 -0.04 3.22 2.90 1ujnA1 GLU 8 H -0.13 0.07 0.10 -0.55 8.60 8.09 1ujnA1 GLU 8 HA -0.14 0.22 0.66 -0.75 4.29 4.28 1ujnA1 GLU 8 HB2 -0.09 -0.01 0.04 -0.04 2.09 2.00 1ujnA1 GLU 8 HB3 -0.09 0.04 0.03 -0.04 1.99 1.94 1ujnA1 GLU 8 HG2 -0.08 -0.14 -0.41 -0.04 2.34 1.67 1ujnA1 GLU 8 HG3 -0.06 0.01 -0.06 -0.04 2.34 2.19 1ujnA1 PRO 9 HA -0.12 0.04 0.36 -0.51 4.44 4.20 1ujnA1 PRO 9 HB2 -0.10 0.04 0.02 -0.04 2.28 2.20 1ujnA1 PRO 9 HB3 -0.09 0.01 0.09 -0.04 2.02 1.98 1ujnA1 PRO 9 HG2 -0.64 0.05 -0.02 -0.04 2.03 1.38 1ujnA1 PRO 9 HG3 -0.08 0.04 0.03 -0.04 2.03 1.99 1ujnA1 PRO 9 HD2 -0.60 0.11 0.34 -0.04 3.68 3.49 1ujnA1 PRO 9 HD3 -0.13 0.10 0.10 -0.04 3.65 3.68 1ujnA1 VAL 10 H -0.45 0.23 -0.26 -0.55 8.24 7.21 1ujnA1 VAL 10 HA -0.10 0.20 0.83 -0.75 4.13 4.31 1ujnA1 VAL 10 HB -0.29 -0.05 -0.04 -0.04 2.12 1.69 1ujnA1 VAL 10 HG13 0.03 0.04 -0.13 -0.04 0.97 0.87 1ujnA1 VAL 10 HG23 -0.08 -0.02 -0.19 -0.04 0.95 0.62 1ujnA1 PRO 11 HA -0.14 0.26 0.57 -0.51 4.44 4.63 1ujnA1 PRO 11 HB2 -0.04 -0.03 0.04 -0.04 2.28 2.20 1ujnA1 PRO 11 HB3 -0.07 0.01 0.18 -0.04 2.02 2.09 1ujnA1 PRO 11 HG2 -0.00 0.01 0.13 -0.04 2.03 2.13 1ujnA1 PRO 11 HG3 -0.03 -0.04 0.09 -0.04 2.03 2.02 1ujnA1 PRO 11 HD2 -0.03 0.04 0.22 -0.04 3.68 3.88 1ujnA1 PRO 11 HD3 -0.06 0.21 0.12 -0.04 3.65 3.88 1ujnA1 TYR 12 H -0.27 0.46 0.35 -0.55 8.29 8.28 1ujnA1 TYR 12 HA -0.05 0.11 0.46 -0.75 4.56 4.33 1ujnA1 TYR 12 HB2 -0.08 0.04 -0.28 -0.04 3.06 2.70 1ujnA1 TYR 12 HB3 -0.06 0.20 -0.11 -0.04 2.98 2.97 1ujnA1 TYR 12 HD2 -0.09 0.12 -0.40 -0.04 7.15 6.73 1ujnA1 TYR 12 HE2 0.03 -0.03 -0.08 -0.04 6.85 6.72 1ujnA1 PRO 13 HA -0.10 0.22 0.92 -0.51 4.44 4.97 1ujnA1 PRO 13 HB2 -0.06 -0.01 0.02 -0.04 2.28 2.19 1ujnA1 PRO 13 HB3 -0.02 0.00 0.10 -0.04 2.02 2.06 1ujnA1 PRO 13 HG2 -0.07 -0.09 0.16 -0.04 2.03 1.99 1ujnA1 PRO 13 HG3 0.07 0.07 0.11 -0.04 2.03 2.24 1ujnA1 PRO 13 HD2 0.11 0.36 0.37 -0.04 3.68 4.48 1ujnA1 PRO 13 HD3 0.05 0.12 0.20 -0.04 3.65 3.98 1ujnA1 ILE 14 H -0.10 0.61 0.28 -0.55 8.25 8.50 1ujnA1 ILE 14 HA -0.16 0.20 1.00 -0.75 4.18 4.47 1ujnA1 ILE 14 HB -0.06 -0.11 0.06 -0.04 1.89 1.74 1ujnA1 ILE 14 HG12 0.11 0.04 -0.05 -0.04 1.49 1.55 1ujnA1 ILE 14 HG13 -0.04 0.01 -0.43 -0.04 1.21 0.71 1ujnA1 ILE 14 HG23 -0.02 -0.02 -0.19 -0.04 0.93 0.66 1ujnA1 ILE 14 HD13 0.01 0.01 -0.17 -0.04 0.88 0.69 1ujnA1 LEU 15 H -0.30 0.76 0.39 -0.55 8.37 8.68 1ujnA1 LEU 15 HA -0.03 0.37 1.12 -0.75 4.35 5.05 1ujnA1 LEU 15 HB2 -0.03 -0.03 0.20 -0.04 1.64 1.74 1ujnA1 LEU 15 HB3 0.09 -0.09 -0.06 -0.04 1.64 1.54 1ujnA1 LEU 15 HG 0.23 0.03 -0.07 -0.04 1.64 1.79 1ujnA1 LEU 15 HD13 0.05 0.02 -0.08 -0.04 0.93 0.88 1ujnA1 LEU 15 HD23 -0.17 0.02 -0.27 -0.04 0.89 0.42 1ujnA1 VAL 16 H 0.02 0.66 0.32 -0.55 8.24 8.69 1ujnA1 VAL 16 HA 0.06 0.20 1.02 -0.75 4.13 4.65 1ujnA1 VAL 16 HB 0.03 -0.01 0.13 -0.04 2.12 2.24 1ujnA1 VAL 16 HG13 0.06 -0.03 -0.07 -0.04 0.97 0.89 1ujnA1 VAL 16 HG23 0.02 0.02 -0.31 -0.04 0.95 0.64 1ujnA1 GLY 17 H 0.07 0.58 0.35 -0.55 8.43 8.89 1ujnA1 GLY 17 HA2 0.06 0.03 0.34 -0.51 4.01 3.93 1ujnA1 GLY 17 HA3 0.06 0.20 0.62 -0.51 4.01 4.38 1ujnA1 GLU 18 H 0.05 0.36 0.16 -0.55 8.60 8.62 1ujnA1 GLU 18 HA 0.05 -0.08 1.01 -0.75 4.29 4.52 1ujnA1 GLU 18 HB2 0.04 0.11 0.19 -0.04 2.09 2.39 1ujnA1 GLU 18 HB3 0.03 0.04 0.05 -0.04 1.99 2.07 1ujnA1 GLU 18 HG2 0.02 -0.14 -0.01 -0.04 2.34 2.17 1ujnA1 GLU 18 HG3 0.03 -0.03 -0.07 -0.04 2.34 2.23 1ujnA1 GLY 19 H 0.08 0.00 0.19 -0.55 8.43 8.16 1ujnA1 GLY 19 HA2 0.09 0.01 0.31 -0.51 4.01 3.90 1ujnA1 GLY 19 HA3 0.07 0.29 0.75 -0.51 4.01 4.60 1ujnA1 VAL 20 H 0.15 -0.00 -0.03 -0.55 8.24 7.81 1ujnA1 VAL 20 HA 0.17 0.19 0.25 -0.75 4.13 3.99 1ujnA1 VAL 20 HB 0.36 0.09 -0.14 -0.04 2.12 2.40 1ujnA1 VAL 20 HG13 0.15 0.05 -0.35 -0.04 0.97 0.77 1ujnA1 VAL 20 HG23 0.34 -0.02 -0.28 -0.04 0.95 0.95 1ujnA1 LEU 21 H 0.18 -0.03 -0.27 -0.55 8.37 7.70 1ujnA1 LEU 21 HA 0.09 0.12 0.29 -0.75 4.35 4.10 1ujnA1 LEU 21 HB2 0.09 -0.09 -0.01 -0.04 1.64 1.58 1ujnA1 LEU 21 HB3 0.02 0.14 -0.09 -0.04 1.64 1.67 1ujnA1 LEU 21 HG 0.20 -0.13 -0.03 -0.04 1.64 1.64 1ujnA1 LEU 21 HD13 -0.05 0.01 -0.13 -0.04 0.93 0.71 1ujnA1 LEU 21 HD23 -0.08 0.03 -0.02 -0.04 0.89 0.78 1ujnA1 LYS 22 H 0.07 0.15 -0.42 -0.55 8.42 7.67 1ujnA1 LYS 22 HA 0.02 0.11 0.36 -0.75 4.32 4.05 1ujnA1 LYS 22 HB2 0.03 -0.00 0.06 -0.04 1.87 1.92 1ujnA1 LYS 22 HB3 0.04 -0.10 0.06 -0.04 1.79 1.75 1ujnA1 LYS 22 HG2 0.07 0.15 -0.05 -0.04 1.46 1.59 1ujnA1 LYS 22 HG3 0.05 0.03 -0.45 -0.04 1.46 1.05 1ujnA1 LYS 22 HD2 0.04 -0.03 -0.05 -0.04 1.69 1.61 1ujnA1 LYS 22 HD3 0.04 -0.07 0.02 -0.04 1.68 1.63 1ujnA1 LYS 22 HE2 0.05 -0.01 -0.09 -0.04 2.99 2.90 1ujnA1 LYS 22 HE3 0.04 -0.05 -0.02 -0.04 2.99 2.92 1ujnA1 GLU 23 H 0.07 0.31 -0.52 -0.55 8.60 7.91 1ujnA1 GLU 23 HA 0.07 0.13 0.58 -0.75 4.29 4.31 1ujnA1 GLU 23 HB2 0.23 0.10 0.02 -0.04 2.09 2.40 1ujnA1 GLU 23 HB3 0.20 -0.03 0.04 -0.04 1.99 2.16 1ujnA1 GLU 23 HG2 0.10 -0.03 -0.12 -0.04 2.34 2.25 1ujnA1 GLU 23 HG3 0.11 -0.07 -0.10 -0.04 2.34 2.24 1ujnA1 VAL 24 H -0.09 0.30 -0.38 -0.55 8.24 7.52 1ujnA1 VAL 24 HA -0.34 0.08 0.48 -0.75 4.13 3.60 1ujnA1 VAL 24 HB -0.13 0.07 0.01 -0.04 2.12 2.02 1ujnA1 VAL 24 HG13 -0.15 0.05 -0.18 -0.04 0.97 0.64 1ujnA1 VAL 24 HG23 -0.77 -0.04 -0.08 -0.04 0.95 0.02 1ujnA1 PRO 25 HA 0.02 0.07 0.42 -0.51 4.44 4.44 1ujnA1 PRO 25 HB2 0.03 0.01 -0.01 -0.04 2.28 2.27 1ujnA1 PRO 25 HB3 0.03 -0.00 0.06 -0.04 2.02 2.07 1ujnA1 PRO 25 HG2 0.08 0.02 0.07 -0.04 2.03 2.16 1ujnA1 PRO 25 HG3 0.07 0.04 0.06 -0.04 2.03 2.15 1ujnA1 PRO 25 HD2 0.04 0.02 0.14 -0.04 3.68 3.84 1ujnA1 PRO 25 HD3 0.12 0.19 0.26 -0.04 3.65 4.18 1ujnA1 PRO 26 HA -0.00 0.02 0.40 -0.51 4.44 4.34 1ujnA1 PRO 26 HB2 0.01 -0.01 0.01 -0.04 2.28 2.24 1ujnA1 PRO 26 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 1ujnA1 PRO 26 HG2 0.01 -0.04 0.07 -0.04 2.03 2.02 1ujnA1 PRO 26 HG3 0.00 0.08 0.08 -0.04 2.03 2.15 1ujnA1 PRO 26 HD2 0.01 0.02 0.17 -0.04 3.68 3.84 1ujnA1 PRO 26 HD3 0.01 0.20 0.21 -0.04 3.65 4.02 1ujnA1 LEU 27 H 0.01 0.11 0.17 -0.55 8.37 8.11 1ujnA1 LEU 27 HA 0.03 0.04 0.43 -0.75 4.35 4.09 1ujnA1 LEU 27 HB2 0.01 0.05 0.12 -0.04 1.64 1.78 1ujnA1 LEU 27 HB3 0.03 0.03 0.06 -0.04 1.64 1.72 1ujnA1 LEU 27 HG 0.02 -0.00 0.09 -0.04 1.64 1.70 1ujnA1 LEU 27 HD13 0.02 0.03 -0.08 -0.04 0.93 0.86 1ujnA1 LEU 27 HD23 0.05 0.00 -0.06 -0.04 0.89 0.84 1ujnA1 ALA 28 H 0.03 0.13 0.16 -0.55 8.40 8.17 1ujnA1 ALA 28 HA 0.02 0.17 0.80 -0.75 4.34 4.57 1ujnA1 ALA 28 HB3 0.02 0.00 0.09 -0.04 1.41 1.48 1ujnA1 GLY 29 H 0.03 0.17 -0.07 -0.55 8.43 8.01 1ujnA1 GLY 29 HA2 0.02 0.06 0.49 -0.51 4.01 4.07 1ujnA1 GLY 29 HA3 0.03 0.15 0.32 -0.51 4.01 4.00 1ujnA1 PRO 30 HA 0.03 0.07 0.47 -0.51 4.44 4.50 1ujnA1 PRO 30 HB2 0.04 0.00 0.00 -0.04 2.28 2.28 1ujnA1 PRO 30 HB3 0.04 0.03 0.14 -0.04 2.02 2.19 1ujnA1 PRO 30 HG2 0.02 0.02 0.05 -0.04 2.03 2.08 1ujnA1 PRO 30 HG3 0.02 0.03 0.07 -0.04 2.03 2.12 1ujnA1 PRO 30 HD2 0.03 0.12 -0.07 -0.04 3.68 3.73 1ujnA1 PRO 30 HD3 0.02 0.11 0.17 -0.04 3.65 3.91 1ujnA1 ALA 31 H 0.06 0.20 0.28 -0.55 8.40 8.40 1ujnA1 ALA 31 HA 0.07 0.15 0.73 -0.75 4.34 4.53 1ujnA1 ALA 31 HB3 0.05 0.03 -0.02 -0.04 1.41 1.43 1ujnA1 ALA 32 H 0.10 0.63 0.44 -0.55 8.40 9.03 1ujnA1 ALA 32 HA 0.19 0.15 0.83 -0.75 4.34 4.76 1ujnA1 ALA 32 HB3 0.05 0.00 -0.05 -0.04 1.41 1.37 1ujnA1 LEU 33 H 0.38 0.72 0.38 -0.55 8.37 9.31 1ujnA1 LEU 33 HA 0.18 0.26 1.16 -0.75 4.35 5.19 1ujnA1 LEU 33 HB2 0.07 0.01 -0.15 -0.04 1.64 1.53 1ujnA1 LEU 33 HB3 0.13 -0.04 0.07 -0.04 1.64 1.76 1ujnA1 LEU 33 HG 0.04 0.06 -0.11 -0.04 1.64 1.60 1ujnA1 LEU 33 HD13 -0.19 -0.00 -0.12 -0.04 0.93 0.58 1ujnA1 LEU 33 HD23 0.12 -0.04 -0.43 -0.04 0.89 0.50 1ujnA1 LEU 34 H 0.16 0.79 0.40 -0.55 8.37 9.17 1ujnA1 LEU 34 HA -0.10 0.25 0.94 -0.75 4.35 4.69 1ujnA1 LEU 34 HB2 0.06 0.02 0.01 -0.04 1.64 1.69 1ujnA1 LEU 34 HB3 0.07 -0.02 0.15 -0.04 1.64 1.81 1ujnA1 LEU 34 HG -0.08 -0.07 -0.15 -0.04 1.64 1.31 1ujnA1 LEU 34 HD13 -0.24 0.05 -0.02 -0.04 0.93 0.67 1ujnA1 LEU 34 HD23 0.00 -0.00 -0.08 -0.04 0.89 0.77 1ujnA1 PHE 35 H -0.38 0.62 0.38 -0.55 8.34 8.40 1ujnA1 PHE 35 HA 0.02 0.27 0.98 -0.75 4.62 5.14 1ujnA1 PHE 35 HB2 0.00 -0.00 0.02 -0.04 3.15 3.13 1ujnA1 PHE 35 HB3 -0.03 0.04 -0.26 -0.04 3.06 2.77 1ujnA1 PHE 35 HD2 -0.03 0.11 -0.50 -0.04 7.28 6.81 1ujnA1 PHE 35 HE2 -0.04 0.00 -0.24 -0.04 7.38 7.06 1ujnA1 PHE 35 HZ -0.05 0.04 -0.11 -0.04 7.32 7.16 1ujnA1 ASP 36 H 0.20 0.51 0.35 -0.55 8.40 8.91 1ujnA1 ASP 36 HA -0.02 0.31 0.69 -0.75 4.63 4.86 1ujnA1 ASP 36 HB2 0.08 -0.05 0.25 -0.04 2.71 2.95 1ujnA1 ASP 36 HB3 0.13 0.00 0.29 -0.04 2.70 3.08 1ujnA1 ARG 37 H -0.04 0.68 0.32 -0.55 8.46 8.87 1ujnA1 ARG 37 HA 0.28 0.06 0.31 -0.75 4.34 4.24 1ujnA1 ARG 37 HB2 0.02 -0.05 0.05 -0.04 1.90 1.87 1ujnA1 ARG 37 HB3 0.06 0.04 0.03 -0.04 1.80 1.89 1ujnA1 ARG 37 HG2 -0.08 0.01 -0.08 -0.04 1.67 1.49 1ujnA1 ARG 37 HG3 -0.12 0.09 -0.25 -0.04 1.67 1.35 1ujnA1 ARG 37 HD2 -0.03 -0.05 -0.09 -0.04 3.22 3.02 1ujnA1 ARG 37 HD3 -0.02 0.03 -0.06 -0.04 3.22 3.13 1ujnA1 ARG 38 H 0.08 -0.02 -0.38 -0.55 8.46 7.58 1ujnA1 ARG 38 HA 0.06 0.11 0.42 -0.75 4.34 4.18 1ujnA1 ARG 38 HB2 0.07 -0.13 0.07 -0.04 1.90 1.88 1ujnA1 ARG 38 HB3 0.06 0.08 -0.01 -0.04 1.80 1.89 1ujnA1 ARG 38 HG2 0.04 0.09 0.09 -0.04 1.67 1.85 1ujnA1 ARG 38 HG3 0.04 -0.09 0.08 -0.04 1.67 1.66 1ujnA1 ARG 38 HD2 0.03 0.04 0.06 -0.04 3.22 3.31 1ujnA1 ARG 38 HD3 0.04 -0.11 0.06 -0.04 3.22 3.17 1ujnA1 VAL 39 H 0.16 0.59 -0.25 -0.55 8.24 8.20 1ujnA1 VAL 39 HA 0.09 0.25 1.01 -0.75 4.13 4.73 1ujnA1 VAL 39 HB 0.21 -0.08 0.20 -0.04 2.12 2.41 1ujnA1 VAL 39 HG13 0.10 0.01 -0.09 -0.04 0.97 0.95 1ujnA1 VAL 39 HG23 0.19 -0.01 -0.01 -0.04 0.95 1.07 1ujnA1 GLU 40 H 0.09 0.49 -0.18 -0.55 8.60 8.46 1ujnA1 GLU 40 HA -0.44 0.05 0.30 -0.75 4.29 3.45 1ujnA1 GLU 40 HB2 0.18 0.07 0.11 -0.04 2.09 2.42 1ujnA1 GLU 40 HB3 0.01 0.02 0.07 -0.04 1.99 2.05 1ujnA1 GLU 40 HG2 -0.16 -0.00 -0.22 -0.04 2.34 1.91 1ujnA1 GLU 40 HG3 -0.55 -0.02 -0.01 -0.04 2.34 1.71 1ujnA1 GLY 41 H 0.00 0.16 -0.21 -0.55 8.43 7.83 1ujnA1 GLY 41 HA2 -0.04 0.10 0.35 -0.51 4.01 3.91 1ujnA1 GLY 41 HA3 0.02 0.08 0.27 -0.51 4.01 3.86 1ujnA1 PHE 42 H 0.15 0.14 -0.19 -0.55 8.34 7.88 1ujnA1 PHE 42 HA -0.05 0.06 0.44 -0.75 4.62 4.31 1ujnA1 PHE 42 HB2 -0.00 -0.01 0.09 -0.04 3.15 3.18 1ujnA1 PHE 42 HB3 -0.01 0.11 0.11 -0.04 3.06 3.22 1ujnA1 PHE 42 HD2 0.01 0.01 -0.00 -0.04 7.28 7.26 1ujnA1 PHE 42 HE2 0.10 0.03 -0.01 -0.04 7.38 7.47 1ujnA1 PHE 42 HZ 0.18 0.01 -0.00 -0.04 7.32 7.47 1ujnA1 ALA 43 H -0.12 0.48 -0.17 -0.55 8.40 8.04 1ujnA1 ALA 43 HA -0.43 0.02 0.35 -0.75 4.34 3.52 1ujnA1 ALA 43 HB3 -0.55 0.03 0.01 -0.04 1.41 0.85 1ujnA1 GLN 44 H -0.28 0.70 -0.15 -0.55 8.47 8.19 1ujnA1 GLN 44 HA -0.22 0.05 0.40 -0.75 4.36 3.84 1ujnA1 GLN 44 HB2 -0.13 0.11 0.09 -0.04 2.15 2.19 1ujnA1 GLN 44 HB3 -0.11 -0.02 0.02 -0.04 2.02 1.86 1ujnA1 GLN 44 HG2 -0.30 0.16 0.03 -0.04 2.40 2.26 1ujnA1 GLN 44 HG3 -0.13 -0.06 -0.05 -0.04 2.39 2.11 1ujnA1 GLN 44 HE21 -0.06 0.03 -0.07 -0.04 6.97 6.83 1ujnA1 GLN 44 HE22 -0.17 -0.06 -0.07 -0.04 7.69 7.36 1ujnA1 GLU 45 H -0.18 0.31 -0.33 -0.55 8.60 7.85 1ujnA1 GLU 45 HA -0.09 0.05 0.47 -0.75 4.29 3.96 1ujnA1 GLU 45 HB2 -0.01 0.02 0.11 -0.04 2.09 2.17 1ujnA1 GLU 45 HB3 -0.09 0.10 0.19 -0.04 1.99 2.15 1ujnA1 GLU 45 HG2 -0.03 -0.00 -0.20 -0.04 2.34 2.06 1ujnA1 GLU 45 HG3 -0.01 0.01 0.03 -0.04 2.34 2.33 1ujnA1 VAL 46 H -0.49 0.58 -0.08 -0.55 8.24 7.69 1ujnA1 VAL 46 HA -0.37 -0.00 0.38 -0.75 4.13 3.38 1ujnA1 VAL 46 HB -0.61 0.12 0.12 -0.04 2.12 1.72 1ujnA1 VAL 46 HG13 -0.84 -0.00 -0.19 -0.04 0.97 -0.10 1ujnA1 VAL 46 HG23 -1.24 0.02 -0.01 -0.04 0.95 -0.32 1ujnA1 ALA 47 H -0.27 0.54 -0.18 -0.55 8.40 7.94 1ujnA1 ALA 47 HA -0.13 -0.03 0.33 -0.75 4.34 3.76 1ujnA1 ALA 47 HB3 -0.11 0.07 0.03 -0.04 1.41 1.36 1ujnA1 LYS 48 H -0.12 0.54 -0.17 -0.55 8.42 8.11 1ujnA1 LYS 48 HA -0.06 0.04 0.39 -0.75 4.32 3.93 1ujnA1 LYS 48 HB2 -0.07 0.08 0.14 -0.04 1.87 1.98 1ujnA1 LYS 48 HB3 -0.07 0.02 0.11 -0.04 1.79 1.81 1ujnA1 LYS 48 HG2 -0.04 0.01 -0.09 -0.04 1.46 1.30 1ujnA1 LYS 48 HG3 -0.04 -0.01 0.04 -0.04 1.46 1.40 1ujnA1 LYS 48 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.58 1ujnA1 LYS 48 HD3 -0.03 -0.03 -0.03 -0.04 1.68 1.55 1ujnA1 LYS 48 HE2 -0.03 -0.00 -0.02 -0.04 2.99 2.90 1ujnA1 LYS 48 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.86 1ujnA1 ALA 49 H -0.10 0.53 -0.17 -0.55 8.40 8.12 1ujnA1 ALA 49 HA -0.04 0.00 0.39 -0.75 4.34 3.94 1ujnA1 ALA 49 HB3 -0.06 -0.01 0.06 -0.04 1.41 1.36 1ujnA1 LEU 50 H -0.09 0.38 -0.24 -0.55 8.37 7.88 1ujnA1 LEU 50 HA -0.03 0.19 0.76 -0.75 4.35 4.51 1ujnA1 LEU 50 HB2 -0.07 0.01 0.00 -0.04 1.64 1.54 1ujnA1 LEU 50 HB3 -0.02 -0.04 0.07 -0.04 1.64 1.61 1ujnA1 LEU 50 HG -0.08 -0.06 -0.12 -0.04 1.64 1.34 1ujnA1 LEU 50 HD13 -0.02 -0.03 -0.09 -0.04 0.93 0.75 1ujnA1 LEU 50 HD23 -0.03 0.04 -0.14 -0.04 0.89 0.72 1ujnA1 GLY 51 H -0.05 0.30 -0.28 -0.55 8.43 7.86 1ujnA1 GLY 51 HA2 -0.04 -0.00 0.25 -0.51 4.01 3.71 1ujnA1 GLY 51 HA3 -0.03 0.05 0.45 -0.51 4.01 3.97 1ujnA1 VAL 52 H -0.06 0.42 0.01 -0.55 8.24 8.06 1ujnA1 VAL 52 HA -0.04 0.11 0.61 -0.75 4.13 4.06 1ujnA1 VAL 52 HB -0.04 -0.09 0.01 -0.04 2.12 1.96 1ujnA1 VAL 52 HG13 0.05 -0.02 -0.32 -0.04 0.97 0.64 1ujnA1 VAL 52 HG23 -0.01 0.01 -0.20 -0.04 0.95 0.71 1ujnA1 ARG 53 H -0.17 0.16 0.18 -0.55 8.46 8.08 1ujnA1 ARG 53 HA -0.10 0.17 0.73 -0.75 4.34 4.39 1ujnA1 ARG 53 HB2 -0.51 0.02 0.08 -0.04 1.90 1.45 1ujnA1 ARG 53 HB3 -0.22 -0.04 0.07 -0.04 1.80 1.58 1ujnA1 ARG 53 HG2 -0.13 0.16 -0.10 -0.04 1.67 1.56 1ujnA1 ARG 53 HG3 -0.13 -0.02 -0.02 -0.04 1.67 1.47 1ujnA1 ARG 53 HD2 -0.07 0.08 -0.47 -0.04 3.22 2.72 1ujnA1 ARG 53 HD3 -0.06 -0.00 -0.13 -0.04 3.22 2.98 1ujnA1 HIS 54 H -0.10 0.14 0.09 -0.55 8.41 8.00 1ujnA1 HIS 54 HA 0.16 0.17 0.96 -0.75 4.63 5.17 1ujnA1 HIS 54 HB2 -0.05 0.00 0.34 -0.04 3.26 3.51 1ujnA1 HIS 54 HB3 -0.21 0.02 0.06 -0.04 3.20 3.02 1ujnA1 HIS 54 HD2 -0.10 0.20 0.16 -0.04 6.97 7.18 1ujnA1 HIS 54 HE1 -0.06 0.00 -0.00 -0.04 7.75 7.64 1ujnA1 LEU 55 H 0.40 0.27 0.17 -0.55 8.37 8.67 1ujnA1 LEU 55 HA 0.38 0.33 1.08 -0.75 4.35 5.39 1ujnA1 LEU 55 HB2 0.20 -0.01 -0.01 -0.04 1.64 1.78 1ujnA1 LEU 55 HB3 0.38 -0.05 -0.11 -0.04 1.64 1.81 1ujnA1 LEU 55 HG 0.10 0.03 -0.20 -0.04 1.64 1.53 1ujnA1 LEU 55 HD13 0.06 -0.02 -0.55 -0.04 0.93 0.38 1ujnA1 LEU 55 HD23 -0.13 -0.02 -0.18 -0.04 0.89 0.52 1ujnA1 LEU 56 H -0.08 0.66 0.35 -0.55 8.37 8.76 1ujnA1 LEU 56 HA -0.48 0.13 0.91 -0.75 4.35 4.15 1ujnA1 LEU 56 HB2 -2.79 0.05 -0.11 -0.04 1.64 -1.25 1ujnA1 LEU 56 HB3 -1.25 -0.03 0.10 -0.04 1.64 0.42 1ujnA1 LEU 56 HG -0.65 0.02 -0.30 -0.04 1.64 0.67 1ujnA1 LEU 56 HD13 -0.70 -0.02 0.07 -0.04 0.93 0.24 1ujnA1 LEU 56 HD23 -0.83 -0.01 -0.08 -0.04 0.89 -0.07 1ujnA1 GLY 57 H -0.48 0.17 0.15 -0.55 8.43 7.73 1ujnA1 GLY 57 HA2 -1.89 0.20 0.85 -0.51 4.01 2.66 1ujnA1 GLY 57 HA3 -1.00 -0.03 0.30 -0.51 4.01 2.77 1ujnA1 LEU 58 H -0.47 0.61 0.47 -0.55 8.37 8.44 1ujnA1 LEU 58 HA -0.21 0.22 0.88 -0.75 4.35 4.49 1ujnA1 LEU 58 HB2 -0.17 -0.09 -0.05 -0.04 1.64 1.29 1ujnA1 LEU 58 HB3 -0.13 0.09 0.06 -0.04 1.64 1.62 1ujnA1 LEU 58 HG -0.33 -0.02 -0.45 -0.04 1.64 0.80 1ujnA1 LEU 58 HD13 -0.12 -0.01 -0.09 -0.04 0.93 0.67 1ujnA1 LEU 58 HD23 -0.22 0.06 -0.02 -0.04 0.89 0.67 1ujnA1 PRO 59 HA -0.04 -0.08 0.69 -0.51 4.44 4.51 1ujnA1 PRO 59 HB2 -0.03 0.06 0.09 -0.04 2.28 2.35 1ujnA1 PRO 59 HB3 -0.03 0.03 0.13 -0.04 2.02 2.11 1ujnA1 PRO 59 HG2 -0.05 0.08 0.08 -0.04 2.03 2.10 1ujnA1 PRO 59 HG3 -0.05 0.03 0.04 -0.04 2.03 2.01 1ujnA1 PRO 59 HD2 -0.08 0.13 0.22 -0.04 3.68 3.90 1ujnA1 PRO 59 HD3 -0.11 0.19 0.20 -0.04 3.65 3.89 1ujnA1 GLY 60 H -0.00 0.01 0.23 -0.55 8.43 8.12 1ujnA1 GLY 60 HA2 -0.00 0.14 0.52 -0.51 4.01 4.15 1ujnA1 GLY 60 HA3 0.01 -0.09 0.42 -0.51 4.01 3.84 1ujnA1 GLY 61 H 0.01 -0.04 0.14 -0.55 8.43 7.99 1ujnA1 GLY 61 HA2 0.00 0.04 0.39 -0.51 4.01 3.94 1ujnA1 GLY 61 HA3 -0.00 0.26 0.76 -0.51 4.01 4.51 1ujnA1 GLU 62 H -0.01 0.24 0.16 -0.55 8.60 8.44 1ujnA1 GLU 62 HA -0.03 0.06 0.40 -0.75 4.29 3.96 1ujnA1 GLU 62 HB2 -0.04 0.05 0.09 -0.04 2.09 2.15 1ujnA1 GLU 62 HB3 -0.07 0.08 0.05 -0.04 1.99 2.01 1ujnA1 GLU 62 HG2 -0.02 -0.11 0.11 -0.04 2.34 2.28 1ujnA1 GLU 62 HG3 -0.06 0.15 0.05 -0.04 2.34 2.44 1ujnA1 ALA 63 H -0.02 0.09 -0.31 -0.55 8.40 7.61 1ujnA1 ALA 63 HA -0.02 0.10 0.32 -0.75 4.34 3.98 1ujnA1 ALA 63 HB3 -0.02 0.03 -0.00 -0.04 1.41 1.38 1ujnA1 ALA 64 H -0.02 0.33 -0.51 -0.55 8.40 7.66 1ujnA1 ALA 64 HA -0.02 0.05 0.44 -0.75 4.34 4.06 1ujnA1 ALA 64 HB3 -0.02 0.08 -0.02 -0.04 1.41 1.41 1ujnA1 LYS 65 H -0.02 0.35 -0.40 -0.55 8.42 7.79 1ujnA1 LYS 65 HA -0.01 0.18 0.77 -0.75 4.32 4.50 1ujnA1 LYS 65 HB2 -0.05 0.09 0.26 -0.04 1.87 2.13 1ujnA1 LYS 65 HB3 -0.07 -0.13 0.29 -0.04 1.79 1.83 1ujnA1 LYS 65 HG2 -0.04 0.17 0.08 -0.04 1.46 1.63 1ujnA1 LYS 65 HG3 -0.02 -0.10 -0.04 -0.04 1.46 1.26 1ujnA1 LYS 65 HD2 -0.04 -0.08 0.03 -0.04 1.69 1.57 1ujnA1 LYS 65 HD3 -0.05 -0.09 0.01 -0.04 1.68 1.52 1ujnA1 LYS 65 HE2 -0.08 -0.10 -0.04 -0.04 2.99 2.72 1ujnA1 LYS 65 HE3 -0.09 0.27 -0.11 -0.04 2.99 3.02 1ujnA1 SER 66 H 0.02 0.39 -0.16 -0.55 8.46 8.16 1ujnA1 SER 66 HA -0.02 0.31 0.91 -0.75 4.49 4.93 1ujnA1 SER 66 HB2 0.00 -0.07 0.12 -0.04 3.95 3.96 1ujnA1 SER 66 HB3 -0.01 0.17 -0.16 -0.04 3.93 3.89 1ujnA1 LEU 67 H 0.02 0.26 0.19 -0.55 8.37 8.28 1ujnA1 LEU 67 HA 0.15 0.13 0.41 -0.75 4.35 4.28 1ujnA1 LEU 67 HB2 0.04 -0.03 0.15 -0.04 1.64 1.76 1ujnA1 LEU 67 HB3 0.09 0.04 0.02 -0.04 1.64 1.75 1ujnA1 LEU 67 HG -0.00 0.07 0.08 -0.04 1.64 1.75 1ujnA1 LEU 67 HD13 0.02 0.01 0.04 -0.04 0.93 0.95 1ujnA1 LEU 67 HD23 0.06 0.01 -0.01 -0.04 0.89 0.91 1ujnA1 GLU 68 H 0.04 0.09 -0.13 -0.55 8.60 8.05 1ujnA1 GLU 68 HA 0.04 0.12 0.43 -0.75 4.29 4.13 1ujnA1 GLU 68 HB2 0.02 0.02 0.09 -0.04 2.09 2.17 1ujnA1 GLU 68 HB3 0.01 -0.00 0.06 -0.04 1.99 2.02 1ujnA1 GLU 68 HG2 0.00 0.03 -0.02 -0.04 2.34 2.31 1ujnA1 GLU 68 HG3 0.00 0.02 -0.21 -0.04 2.34 2.11 1ujnA1 VAL 69 H 0.04 0.11 -0.18 -0.55 8.24 7.66 1ujnA1 VAL 69 HA -0.01 0.07 0.44 -0.75 4.13 3.88 1ujnA1 VAL 69 HB 0.03 0.13 0.14 -0.04 2.12 2.38 1ujnA1 VAL 69 HG13 -0.03 -0.01 0.00 -0.04 0.97 0.89 1ujnA1 VAL 69 HG23 -0.01 -0.01 0.05 -0.04 0.95 0.93 1ujnA1 TYR 70 H 0.18 0.42 -0.21 -0.55 8.29 8.13 1ujnA1 TYR 70 HA 0.02 0.04 0.37 -0.75 4.56 4.23 1ujnA1 TYR 70 HB2 0.09 0.04 0.05 -0.04 3.06 3.20 1ujnA1 TYR 70 HB3 0.05 0.05 0.17 -0.04 2.98 3.21 1ujnA1 TYR 70 HD2 0.04 -0.00 -0.07 -0.04 7.15 7.08 1ujnA1 TYR 70 HE2 -0.34 0.05 -0.20 -0.04 6.85 6.32 1ujnA1 GLY 71 H 0.10 0.56 -0.13 -0.55 8.43 8.42 1ujnA1 GLY 71 HA2 -0.21 0.03 0.39 -0.51 4.01 3.71 1ujnA1 GLY 71 HA3 -0.03 0.06 0.30 -0.51 4.01 3.84 1ujnA1 LYS 72 H -0.01 0.42 -0.27 -0.55 8.42 8.01 1ujnA1 LYS 72 HA -0.00 0.01 0.40 -0.75 4.32 3.97 1ujnA1 LYS 72 HB2 -0.02 0.07 0.14 -0.04 1.87 2.01 1ujnA1 LYS 72 HB3 -0.04 0.09 0.16 -0.04 1.79 1.96 1ujnA1 LYS 72 HG2 -0.06 -0.00 -0.13 -0.04 1.46 1.22 1ujnA1 LYS 72 HG3 -0.02 -0.03 0.04 -0.04 1.46 1.42 1ujnA1 LYS 72 HD2 -0.06 -0.01 -0.01 -0.04 1.69 1.57 1ujnA1 LYS 72 HD3 -0.04 -0.02 -0.01 -0.04 1.68 1.57 1ujnA1 LYS 72 HE2 -0.09 -0.04 0.01 -0.04 2.99 2.82 1ujnA1 LYS 72 HE3 -0.10 0.04 -0.00 -0.04 2.99 2.89 1ujnA1 VAL 73 H -0.04 0.64 -0.08 -0.55 8.24 8.21 1ujnA1 VAL 73 HA 0.05 0.01 0.39 -0.75 4.13 3.83 1ujnA1 VAL 73 HB -0.03 0.10 0.10 -0.04 2.12 2.24 1ujnA1 VAL 73 HG13 0.05 -0.02 -0.13 -0.04 0.97 0.84 1ujnA1 VAL 73 HG23 -0.07 0.07 0.01 -0.04 0.95 0.92 1ujnA1 LEU 74 H -0.15 0.56 -0.14 -0.55 8.37 8.09 1ujnA1 LEU 74 HA -0.14 0.03 0.40 -0.75 4.35 3.88 1ujnA1 LEU 74 HB2 -0.22 0.09 0.14 -0.04 1.64 1.60 1ujnA1 LEU 74 HB3 -0.09 -0.04 -0.01 -0.04 1.64 1.45 1ujnA1 LEU 74 HG -0.48 0.07 0.05 -0.04 1.64 1.24 1ujnA1 LEU 74 HD13 -0.98 -0.02 -0.12 -0.04 0.93 -0.23 1ujnA1 LEU 74 HD23 -0.10 -0.00 -0.03 -0.04 0.89 0.72 1ujnA1 SER 75 H -0.03 0.59 -0.14 -0.55 8.46 8.34 1ujnA1 SER 75 HA -0.00 0.00 0.45 -0.75 4.49 4.18 1ujnA1 SER 75 HB2 0.02 0.12 0.14 -0.04 3.95 4.19 1ujnA1 SER 75 HB3 0.02 -0.05 0.03 -0.04 3.93 3.88 1ujnA1 TRP 76 H 0.17 0.44 -0.34 -0.55 7.97 7.70 1ujnA1 TRP 76 HA -0.08 -0.01 0.41 -0.75 4.62 4.19 1ujnA1 TRP 76 HB2 -0.08 0.03 0.11 -0.04 3.23 3.25 1ujnA1 TRP 76 HB3 -0.11 0.17 0.18 -0.04 3.23 3.43 1ujnA1 TRP 76 HD1 -0.05 -0.02 0.02 -0.04 7.22 7.13 1ujnA1 TRP 76 HE1 -0.01 0.00 -0.03 -0.04 10.20 10.12 1ujnA1 TRP 76 HE3 -0.11 0.10 -0.10 -0.04 7.59 7.43 1ujnA1 TRP 76 HZ2 0.06 -0.01 -0.34 -0.04 7.44 7.11 1ujnA1 TRP 76 HZ3 -0.04 -0.02 -0.22 -0.04 7.13 6.81 1ujnA1 TRP 76 HH2 0.06 0.05 -0.41 -0.04 7.19 6.84 1ujnA1 LEU 77 H -0.06 0.52 -0.13 -0.55 8.37 8.15 1ujnA1 LEU 77 HA -0.68 0.00 0.37 -0.75 4.35 3.29 1ujnA1 LEU 77 HB2 -0.74 0.11 0.12 -0.04 1.64 1.10 1ujnA1 LEU 77 HB3 -0.99 0.00 -0.06 -0.04 1.64 0.55 1ujnA1 LEU 77 HG -0.04 0.17 -0.00 -0.04 1.64 1.73 1ujnA1 LEU 77 HD13 -0.46 -0.01 -0.14 -0.04 0.93 0.27 1ujnA1 LEU 77 HD23 -0.27 -0.02 -0.12 -0.04 0.89 0.44 1ujnA1 ALA 78 H -0.10 0.57 -0.10 -0.55 8.40 8.22 1ujnA1 ALA 78 HA 0.10 0.05 0.37 -0.75 4.34 4.11 1ujnA1 ALA 78 HB3 0.05 0.00 0.09 -0.04 1.41 1.51 1ujnA1 GLU 79 H -0.11 0.68 -0.16 -0.55 8.60 8.46 1ujnA1 GLU 79 HA -0.07 -0.03 0.38 -0.75 4.29 3.81 1ujnA1 GLU 79 HB2 -0.04 -0.04 0.13 -0.04 2.09 2.09 1ujnA1 GLU 79 HB3 -0.16 0.17 0.18 -0.04 1.99 2.14 1ujnA1 GLU 79 HG2 -0.12 0.03 -0.30 -0.04 2.34 1.91 1ujnA1 GLU 79 HG3 -0.05 -0.06 0.03 -0.04 2.34 2.21 1ujnA1 LYS 80 H -0.37 0.37 -0.35 -0.55 8.42 7.50 1ujnA1 LYS 80 HA -0.28 0.03 0.53 -0.75 4.32 3.86 1ujnA1 LYS 80 HB2 -0.70 0.14 0.14 -0.04 1.87 1.41 1ujnA1 LYS 80 HB3 -0.66 -0.05 0.03 -0.04 1.79 1.07 1ujnA1 LYS 80 HG2 -1.27 -0.06 0.04 -0.04 1.46 0.13 1ujnA1 LYS 80 HG3 -0.46 -0.02 0.01 -0.04 1.46 0.95 1ujnA1 LYS 80 HD2 -1.41 0.20 -0.00 -0.04 1.69 0.44 1ujnA1 LYS 80 HD3 -1.04 -0.11 -0.02 -0.04 1.68 0.47 1ujnA1 LYS 80 HE2 -0.34 -0.02 -0.06 -0.04 2.99 2.53 1ujnA1 LYS 80 HE3 -0.84 -0.01 0.01 -0.04 2.99 2.11 1ujnA1 GLY 81 H -0.14 0.45 -0.44 -0.55 8.43 7.76 1ujnA1 GLY 81 HA2 -0.04 0.04 0.28 -0.51 4.01 3.78 1ujnA1 GLY 81 HA3 -0.06 -0.01 0.43 -0.51 4.01 3.85 1ujnA1 LEU 82 H -0.12 0.28 -0.15 -0.55 8.37 7.84 1ujnA1 LEU 82 HA -0.02 0.06 0.36 -0.75 4.35 3.99 1ujnA1 LEU 82 HB2 -0.12 -0.03 -0.00 -0.04 1.64 1.45 1ujnA1 LEU 82 HB3 0.03 0.06 -0.14 -0.04 1.64 1.55 1ujnA1 LEU 82 HG -0.31 0.00 -0.08 -0.04 1.64 1.21 1ujnA1 LEU 82 HD13 -0.25 -0.02 -0.17 -0.04 0.93 0.46 1ujnA1 LEU 82 HD23 -0.01 0.02 -0.10 -0.04 0.89 0.76 1ujnA1 PRO 83 HA 0.01 0.14 0.55 -0.51 4.44 4.63 1ujnA1 PRO 83 HB2 0.01 -0.11 0.12 -0.04 2.28 2.26 1ujnA1 PRO 83 HB3 0.00 0.09 0.12 -0.04 2.02 2.19 1ujnA1 PRO 83 HG2 0.03 -0.06 -0.03 -0.04 2.03 1.93 1ujnA1 PRO 83 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 1ujnA1 PRO 83 HD2 0.02 0.01 0.19 -0.04 3.68 3.86 1ujnA1 PRO 83 HD3 0.01 0.34 0.26 -0.04 3.65 4.21 1ujnA1 ARG 84 H -0.01 0.11 0.14 -0.55 8.46 8.15 1ujnA1 ARG 84 HA 0.00 0.18 0.32 -0.75 4.34 4.09 1ujnA1 ARG 84 HB2 -0.04 -0.07 0.15 -0.04 1.90 1.91 1ujnA1 ARG 84 HB3 -0.00 -0.04 0.03 -0.04 1.80 1.75 1ujnA1 ARG 84 HG2 0.01 0.07 0.10 -0.04 1.67 1.81 1ujnA1 ARG 84 HG3 -0.04 0.13 0.08 -0.04 1.67 1.79 1ujnA1 ARG 84 HD2 -0.04 0.01 0.05 -0.04 3.22 3.21 1ujnA1 ARG 84 HD3 -0.02 -0.12 0.03 -0.04 3.22 3.07 1ujnA1 ASN 85 H 0.03 -0.02 -0.33 -0.55 8.53 7.66 1ujnA1 ASN 85 HA 0.05 0.22 0.78 -0.75 4.76 5.06 1ujnA1 ASN 85 HB2 0.03 0.03 0.14 -0.04 2.88 3.04 1ujnA1 ASN 85 HB3 0.03 -0.05 0.03 -0.04 2.79 2.76 1ujnA1 ASN 85 HD21 0.02 -0.03 0.04 -0.04 7.03 7.02 1ujnA1 ASN 85 HD22 0.02 0.06 0.04 -0.04 7.74 7.82 1ujnA1 ALA 86 H 0.07 0.34 -0.50 -0.55 8.40 7.77 1ujnA1 ALA 86 HA 0.06 0.23 0.43 -0.75 4.34 4.30 1ujnA1 ALA 86 HB3 0.08 -0.04 -0.14 -0.04 1.41 1.27 1ujnA1 THR 87 H 0.08 0.43 0.27 -0.55 8.28 8.51 1ujnA1 THR 87 HA 0.12 0.34 0.89 -0.75 4.39 4.99 1ujnA1 THR 87 HB 0.09 -0.04 0.07 -0.04 4.32 4.39 1ujnA1 THR 87 HG23 0.12 -0.03 -0.34 -0.04 1.22 0.93 1ujnA1 LEU 88 H 0.18 0.73 0.28 -0.55 8.37 9.02 1ujnA1 LEU 88 HA 0.14 0.16 0.95 -0.75 4.35 4.84 1ujnA1 LEU 88 HB2 0.11 0.02 -0.05 -0.04 1.64 1.68 1ujnA1 LEU 88 HB3 0.19 0.04 0.13 -0.04 1.64 1.96 1ujnA1 LEU 88 HG 0.16 -0.02 -0.35 -0.04 1.64 1.39 1ujnA1 LEU 88 HD13 0.16 0.01 -0.13 -0.04 0.93 0.92 1ujnA1 LEU 88 HD23 0.04 -0.00 -0.09 -0.04 0.89 0.79 1ujnA1 LEU 89 H 0.17 0.73 0.46 -0.55 8.37 9.19 1ujnA1 LEU 89 HA 0.31 0.15 0.93 -0.75 4.35 4.99 1ujnA1 LEU 89 HB2 0.11 -0.03 0.16 -0.04 1.64 1.84 1ujnA1 LEU 89 HB3 0.15 -0.05 -0.04 -0.04 1.64 1.67 1ujnA1 LEU 89 HG 0.29 0.01 -0.10 -0.04 1.64 1.79 1ujnA1 LEU 89 HD13 0.11 -0.02 -0.21 -0.04 0.93 0.77 1ujnA1 LEU 89 HD23 -0.01 -0.01 -0.14 -0.04 0.89 0.69 1ujnA1 VAL 90 H 0.39 0.74 0.34 -0.55 8.24 9.15 1ujnA1 VAL 90 HA 0.19 0.30 1.14 -0.75 4.13 5.01 1ujnA1 VAL 90 HB 0.26 -0.03 0.07 -0.04 2.12 2.38 1ujnA1 VAL 90 HG13 0.12 -0.02 -0.34 -0.04 0.97 0.69 1ujnA1 VAL 90 HG23 0.17 0.03 -0.31 -0.04 0.95 0.80 1ujnA1 VAL 91 H 0.19 0.74 0.32 -0.55 8.24 8.95 1ujnA1 VAL 91 HA 0.31 0.32 1.06 -0.75 4.13 5.07 1ujnA1 VAL 91 HB 0.14 -0.08 0.18 -0.04 2.12 2.32 1ujnA1 VAL 91 HG13 0.19 -0.01 -0.08 -0.04 0.97 1.03 1ujnA1 VAL 91 HG23 -0.15 0.03 -0.18 -0.04 0.95 0.62 1ujnA1 GLY 92 H 0.23 0.60 0.26 -0.55 8.43 8.97 1ujnA1 GLY 92 HA2 0.16 0.03 0.38 -0.51 4.01 4.06 1ujnA1 GLY 92 HA3 0.13 0.02 0.62 -0.51 4.01 4.27 1ujnA1 GLY 93 H 0.09 0.08 0.15 -0.55 8.43 8.20 1ujnA1 GLY 93 HA2 0.09 0.09 0.68 -0.51 4.01 4.36 1ujnA1 GLY 93 HA3 0.07 0.02 0.40 -0.51 4.01 4.00 1ujnA1 GLY 94 H 0.06 0.11 0.14 -0.55 8.43 8.19 1ujnA1 GLY 94 HA2 0.05 0.20 0.32 -0.51 4.01 4.07 1ujnA1 GLY 94 HA3 0.03 0.12 0.29 -0.51 4.01 3.94 1ujnA1 THR 95 H 0.03 -0.02 -0.17 -0.55 8.28 7.56 1ujnA1 THR 95 HA -0.01 0.21 0.41 -0.75 4.39 4.25 1ujnA1 THR 95 HB -0.01 0.19 -0.05 -0.04 4.32 4.41 1ujnA1 THR 95 HG23 -0.00 -0.03 -0.13 -0.04 1.22 1.01 1ujnA1 LEU 96 H 0.04 0.03 -0.30 -0.55 8.37 7.59 1ujnA1 LEU 96 HA 0.02 0.13 0.37 -0.75 4.35 4.12 1ujnA1 LEU 96 HB2 0.07 -0.16 -0.02 -0.04 1.64 1.48 1ujnA1 LEU 96 HB3 0.08 0.12 -0.35 -0.04 1.64 1.45 1ujnA1 LEU 96 HG 0.06 0.00 -0.10 -0.04 1.64 1.56 1ujnA1 LEU 96 HD13 -0.01 0.05 -0.23 -0.04 0.93 0.71 1ujnA1 LEU 96 HD23 0.00 -0.02 -0.15 -0.04 0.89 0.69 1ujnA1 THR 97 H 0.07 0.33 -0.22 -0.55 8.28 7.91 1ujnA1 THR 97 HA 0.09 0.09 0.37 -0.75 4.39 4.18 1ujnA1 THR 97 HB 0.12 0.16 -0.06 -0.04 4.32 4.50 1ujnA1 THR 97 HG23 0.15 -0.00 -0.16 -0.04 1.22 1.17 1ujnA1 ASP 98 H 0.02 0.35 -0.29 -0.55 8.40 7.94 1ujnA1 ASP 98 HA -0.03 0.14 0.49 -0.75 4.63 4.48 1ujnA1 ASP 98 HB2 -0.02 -0.06 0.21 -0.04 2.71 2.81 1ujnA1 ASP 98 HB3 -0.06 0.21 0.04 -0.04 2.70 2.85 1ujnA1 LEU 99 H 0.01 0.46 -0.11 -0.55 8.37 8.18 1ujnA1 LEU 99 HA 0.09 0.07 0.42 -0.75 4.35 4.17 1ujnA1 LEU 99 HB2 0.03 0.02 0.02 -0.04 1.64 1.66 1ujnA1 LEU 99 HB3 0.02 -0.02 0.13 -0.04 1.64 1.73 1ujnA1 LEU 99 HG 0.07 -0.02 -0.37 -0.04 1.64 1.28 1ujnA1 LEU 99 HD13 0.15 0.00 -0.01 -0.04 0.93 1.04 1ujnA1 LEU 99 HD23 0.00 0.04 -0.05 -0.04 0.89 0.84 1ujnA1 GLY 100 H 0.02 0.68 -0.05 -0.55 8.43 8.54 1ujnA1 GLY 100 HA2 0.02 -0.02 0.31 -0.51 4.01 3.81 1ujnA1 GLY 100 HA3 0.01 0.07 0.23 -0.51 4.01 3.81 1ujnA1 GLY 101 H -0.10 0.58 -0.36 -0.55 8.43 8.01 1ujnA1 GLY 101 HA2 -1.07 0.05 0.37 -0.51 4.01 2.84 1ujnA1 GLY 101 HA3 -0.36 0.19 0.24 -0.51 4.01 3.57 1ujnA1 PHE 102 H 0.09 0.36 -0.31 -0.55 8.34 7.94 1ujnA1 PHE 102 HA -0.08 0.09 0.35 -0.75 4.62 4.23 1ujnA1 PHE 102 HB2 -0.11 -0.03 0.04 -0.04 3.15 3.01 1ujnA1 PHE 102 HB3 -0.05 0.11 0.08 -0.04 3.06 3.15 1ujnA1 PHE 102 HD2 -0.27 0.02 -0.21 -0.04 7.28 6.77 1ujnA1 PHE 102 HE2 -0.62 0.07 -0.23 -0.04 7.38 6.55 1ujnA1 PHE 102 HZ -0.23 -0.00 -0.14 -0.04 7.32 6.91 1ujnA1 VAL 103 H 0.07 0.51 -0.15 -0.55 8.24 8.12 1ujnA1 VAL 103 HA -0.01 -0.01 0.36 -0.75 4.13 3.71 1ujnA1 VAL 103 HB 0.01 0.11 0.08 -0.04 2.12 2.29 1ujnA1 VAL 103 HG13 -0.05 -0.01 -0.23 -0.04 0.97 0.64 1ujnA1 VAL 103 HG23 0.09 0.02 -0.03 -0.04 0.95 0.99 1ujnA1 ALA 104 H -0.07 0.54 -0.26 -0.55 8.40 8.05 1ujnA1 ALA 104 HA 0.07 -0.01 0.32 -0.75 4.34 3.97 1ujnA1 ALA 104 HB3 0.06 0.08 -0.03 -0.04 1.41 1.48 1ujnA1 ALA 105 H -0.12 0.39 -0.37 -0.55 8.40 7.75 1ujnA1 ALA 105 HA -0.93 0.08 0.36 -0.75 4.34 3.09 1ujnA1 ALA 105 HB3 -0.13 0.00 -0.04 -0.04 1.41 1.21 1ujnA1 THR 106 H -0.17 0.28 -0.52 -0.55 8.28 7.32 1ujnA1 THR 106 HA -0.11 0.23 0.90 -0.75 4.39 4.66 1ujnA1 THR 106 HB -0.10 -0.12 -0.01 -0.04 4.32 4.05 1ujnA1 THR 106 HG23 -0.28 -0.00 -0.24 -0.04 1.22 0.66 1ujnA1 TYR 107 H 0.04 0.61 0.04 -0.55 8.29 8.42 1ujnA1 TYR 107 HA -0.10 -0.06 0.46 -0.75 4.56 4.10 1ujnA1 TYR 107 HB2 -0.08 0.01 0.05 -0.04 3.06 2.99 1ujnA1 TYR 107 HB3 -0.05 0.07 0.04 -0.04 2.98 3.01 1ujnA1 TYR 107 HD2 -0.06 -0.01 -0.12 -0.04 7.15 6.93 1ujnA1 TYR 107 HE2 -0.07 0.05 -0.17 -0.04 6.85 6.62 1ujnA1 LEU 108 H -0.40 0.09 0.18 -0.55 8.37 7.70 1ujnA1 LEU 108 HA -0.27 -0.04 0.29 -0.75 4.35 3.57 1ujnA1 LEU 108 HB2 -0.31 0.25 -0.18 -0.04 1.64 1.36 1ujnA1 LEU 108 HB3 -0.23 -0.04 0.13 -0.04 1.64 1.47 1ujnA1 LEU 108 HG -1.71 -0.07 -0.25 -0.04 1.64 -0.43 1ujnA1 LEU 108 HD13 -0.24 0.06 -0.21 -0.04 0.93 0.50 1ujnA1 LEU 108 HD23 -0.34 -0.01 0.01 -0.04 0.89 0.50 1ujnA1 ARG 109 H -0.12 0.38 -0.54 -0.55 8.46 7.64 1ujnA1 ARG 109 HA -0.06 -0.00 0.21 -0.75 4.34 3.74 1ujnA1 ARG 109 HB2 -0.05 0.22 0.17 -0.04 1.90 2.21 1ujnA1 ARG 109 HB3 -0.03 -0.04 0.19 -0.04 1.80 1.88 1ujnA1 ARG 109 HG2 -0.05 -0.01 -0.04 -0.04 1.67 1.53 1ujnA1 ARG 109 HG3 -0.07 -0.07 -0.36 -0.04 1.67 1.13 1ujnA1 ARG 109 HD2 -0.03 0.02 -0.02 -0.04 3.22 3.14 1ujnA1 ARG 109 HD3 -0.02 -0.00 0.01 -0.04 3.22 3.17 1ujnA1 GLY 110 H -0.06 0.45 -0.79 -0.55 8.43 7.48 1ujnA1 GLY 110 HA2 -0.11 0.13 0.22 -0.51 4.01 3.75 1ujnA1 GLY 110 HA3 -0.04 0.12 0.90 -0.51 4.01 4.49 1ujnA1 VAL 111 H 0.10 0.69 0.24 -0.55 8.24 8.72 1ujnA1 VAL 111 HA 0.13 0.20 0.84 -0.75 4.13 4.55 1ujnA1 VAL 111 HB 0.15 0.24 0.06 -0.04 2.12 2.53 1ujnA1 VAL 111 HG13 0.15 0.04 -0.21 -0.04 0.97 0.91 1ujnA1 VAL 111 HG23 0.19 -0.01 -0.12 -0.04 0.95 0.97 1ujnA1 ALA 112 H 0.15 0.25 0.16 -0.55 8.40 8.41 1ujnA1 ALA 112 HA 0.20 0.10 0.49 -0.75 4.34 4.37 1ujnA1 ALA 112 HB3 0.09 0.01 0.09 -0.04 1.41 1.55 1ujnA1 TYR 113 H 0.04 0.23 0.27 -0.55 8.29 8.28 1ujnA1 TYR 113 HA 0.10 0.17 0.77 -0.75 4.56 4.85 1ujnA1 TYR 113 HB2 0.11 0.08 0.11 -0.04 3.06 3.31 1ujnA1 TYR 113 HB3 0.13 0.05 -0.13 -0.04 2.98 2.99 1ujnA1 TYR 113 HD2 0.05 0.05 -0.22 -0.04 7.15 6.99 1ujnA1 TYR 113 HE2 -0.13 -0.00 -0.36 -0.04 6.85 6.32 1ujnA1 LEU 114 H 0.23 0.57 0.35 -0.55 8.37 8.98 1ujnA1 LEU 114 HA -0.10 0.17 1.01 -0.75 4.35 4.67 1ujnA1 LEU 114 HB2 0.29 -0.09 0.07 -0.04 1.64 1.88 1ujnA1 LEU 114 HB3 -0.01 0.03 -0.05 -0.04 1.64 1.57 1ujnA1 LEU 114 HG 0.10 -0.04 -0.26 -0.04 1.64 1.39 1ujnA1 LEU 114 HD13 0.12 0.01 -0.12 -0.04 0.93 0.90 1ujnA1 LEU 114 HD23 0.08 0.01 -0.09 -0.04 0.89 0.86 1ujnA1 ALA 115 H -0.16 0.67 0.39 -0.55 8.40 8.76 1ujnA1 ALA 115 HA 0.19 0.17 1.05 -0.75 4.34 5.00 1ujnA1 ALA 115 HB3 0.04 0.00 0.07 -0.04 1.41 1.49 1ujnA1 PHE 116 H 0.35 0.69 0.26 -0.55 8.34 9.10 1ujnA1 PHE 116 HA 0.24 0.38 0.94 -0.75 4.62 5.42 1ujnA1 PHE 116 HB2 0.17 -0.07 0.20 -0.04 3.15 3.41 1ujnA1 PHE 116 HB3 0.35 -0.07 0.15 -0.04 3.06 3.45 1ujnA1 PHE 116 HD2 0.19 0.01 -0.14 -0.04 7.28 7.30 1ujnA1 PHE 116 HE2 -0.00 -0.01 -0.15 -0.04 7.38 7.18 1ujnA1 PHE 116 HZ -0.11 0.09 -0.14 -0.04 7.32 7.12 1ujnA1 PRO 117 HA 0.17 0.23 0.61 -0.51 4.44 4.94 1ujnA1 PRO 117 HB2 0.11 -0.11 -0.14 -0.04 2.28 2.09 1ujnA1 PRO 117 HB3 0.11 0.08 -0.12 -0.04 2.02 2.04 1ujnA1 PRO 117 HG2 0.11 -0.06 -0.03 -0.04 2.03 2.01 1ujnA1 PRO 117 HG3 0.07 0.14 -0.14 -0.04 2.03 2.06 1ujnA1 PRO 117 HD2 0.11 0.26 -0.20 -0.04 3.68 3.81 1ujnA1 PRO 117 HD3 0.07 0.14 -0.28 -0.04 3.65 3.54 1ujnA1 THR 118 H 0.14 0.25 0.11 -0.55 8.28 8.23 1ujnA1 THR 118 HA 0.09 0.28 0.85 -0.75 4.39 4.86 1ujnA1 THR 118 HB 0.10 0.06 0.12 -0.04 4.32 4.55 1ujnA1 THR 118 HG23 0.25 0.07 -0.11 -0.04 1.22 1.38 1ujnA1 THR 119 H 0.10 0.17 0.04 -0.55 8.28 8.04 1ujnA1 THR 119 HA 0.10 0.34 0.80 -0.75 4.39 4.87 1ujnA1 THR 119 HB 0.07 0.06 0.15 -0.04 4.32 4.57 1ujnA1 THR 119 HG23 0.08 0.02 -0.12 -0.04 1.22 1.16 1ujnA1 THR 120 H 0.06 0.28 0.15 -0.55 8.28 8.22 1ujnA1 THR 120 HA 0.04 0.17 0.46 -0.75 4.39 4.31 1ujnA1 THR 120 HB -0.09 0.04 -0.03 -0.04 4.32 4.20 1ujnA1 THR 120 HG23 -0.26 0.04 0.02 -0.04 1.22 0.98 1ujnA1 LEU 121 H 0.04 0.10 -0.01 -0.55 8.37 7.96 1ujnA1 LEU 121 HA 0.06 0.20 0.44 -0.75 4.35 4.29 1ujnA1 LEU 121 HB2 0.06 0.05 0.06 -0.04 1.64 1.77 1ujnA1 LEU 121 HB3 0.06 -0.14 0.08 -0.04 1.64 1.61 1ujnA1 LEU 121 HG 0.08 0.00 -0.16 -0.04 1.64 1.51 1ujnA1 LEU 121 HD13 0.14 0.05 0.01 -0.04 0.93 1.08 1ujnA1 LEU 121 HD23 0.10 -0.01 -0.02 -0.04 0.89 0.92 1ujnA1 ALA 122 H 0.07 -0.03 -0.35 -0.55 8.40 7.55 1ujnA1 ALA 122 HA 0.07 0.08 0.44 -0.75 4.34 4.17 1ujnA1 ALA 122 HB3 0.09 -0.04 0.05 -0.04 1.41 1.47 1ujnA1 ILE 123 H 0.08 0.26 -0.26 -0.55 8.25 7.78 1ujnA1 ILE 123 HA 0.07 0.10 0.40 -0.75 4.18 3.99 1ujnA1 ILE 123 HB 0.07 0.02 0.15 -0.04 1.89 2.09 1ujnA1 ILE 123 HG12 0.08 0.02 -0.07 -0.04 1.49 1.48 1ujnA1 ILE 123 HG13 0.08 0.08 -0.02 -0.04 1.21 1.31 1ujnA1 ILE 123 HG23 0.07 0.02 -0.19 -0.04 0.93 0.78 1ujnA1 ILE 123 HD13 0.08 -0.01 -0.18 -0.04 0.88 0.73 1ujnA1 VAL 124 H 0.07 0.57 -0.00 -0.55 8.24 8.33 1ujnA1 VAL 124 HA 0.10 0.10 0.35 -0.75 4.13 3.93 1ujnA1 VAL 124 HB 0.05 -0.04 0.08 -0.04 2.12 2.16 1ujnA1 VAL 124 HG13 -0.01 -0.00 -0.24 -0.04 0.97 0.68 1ujnA1 VAL 124 HG23 0.07 0.00 -0.02 -0.04 0.95 0.96 1ujnA1 ASP 125 H 0.10 0.37 -0.12 -0.55 8.40 8.19 1ujnA1 ASP 125 HA 0.17 0.29 1.03 -0.75 4.63 5.37 1ujnA1 ASP 125 HB2 0.12 -0.09 -0.02 -0.04 2.71 2.68 1ujnA1 ASP 125 HB3 0.10 -0.04 0.09 -0.04 2.70 2.81 1ujnA1 ALA 126 H 0.09 0.09 0.13 -0.55 8.40 8.16 1ujnA1 ALA 126 HA 0.08 0.21 0.54 -0.75 4.34 4.42 1ujnA1 ALA 126 HB3 0.07 -0.03 0.10 -0.04 1.41 1.52 1ujnA1 SER 127 H 0.09 0.17 -0.38 -0.55 8.46 7.80 1ujnA1 SER 127 HA 0.09 0.04 0.39 -0.75 4.49 4.26 1ujnA1 SER 127 HB2 0.09 -0.05 0.02 -0.04 3.95 3.97 1ujnA1 SER 127 HB3 0.07 -0.07 0.08 -0.04 3.93 3.96 1ujnA1 VAL 128 H 0.12 0.30 -0.39 -0.55 8.24 7.71 1ujnA1 VAL 128 HA 0.27 0.16 0.83 -0.75 4.13 4.64 1ujnA1 VAL 128 HB 0.08 0.03 -0.06 -0.04 2.12 2.13 1ujnA1 VAL 128 HG13 0.07 0.02 -0.17 -0.04 0.97 0.84 1ujnA1 VAL 128 HG23 0.05 -0.01 -0.28 -0.04 0.95 0.67 1ujnA1 GLY 129 H 0.35 0.20 0.05 -0.55 8.43 8.48 1ujnA1 GLY 129 HA2 0.23 0.05 0.32 -0.51 4.01 4.10 1ujnA1 GLY 129 HA3 0.15 0.22 0.88 -0.51 4.01 4.75 1ujnA1 GLY 130 H 0.09 0.18 -0.25 -0.55 8.43 7.90 1ujnA1 GLY 130 HA2 -0.30 0.16 0.13 -0.51 4.01 3.48 1ujnA1 GLY 130 HA3 -1.16 0.01 0.16 -0.51 4.01 2.51 1ujnA1 LYS 131 H 0.02 0.03 -0.51 -0.55 8.42 7.40 1ujnA1 LYS 131 HA -0.33 0.10 0.52 -0.75 4.32 3.85 1ujnA1 LYS 131 HB2 -0.03 -0.05 0.02 -0.04 1.87 1.77 1ujnA1 LYS 131 HB3 -0.15 -0.01 -0.10 -0.04 1.79 1.49 1ujnA1 LYS 131 HG2 0.02 0.04 -0.08 -0.04 1.46 1.40 1ujnA1 LYS 131 HG3 0.15 0.03 -0.10 -0.04 1.46 1.50 1ujnA1 LYS 131 HD2 0.03 -0.03 -0.06 -0.04 1.69 1.60 1ujnA1 LYS 131 HD3 -0.04 -0.02 -0.09 -0.04 1.68 1.49 1ujnA1 LYS 131 HE2 0.21 0.02 -0.06 -0.04 2.99 3.11 1ujnA1 LYS 131 HE3 0.15 0.02 -0.04 -0.04 2.99 3.08 1ujnA1 THR 132 H -0.28 0.39 0.35 -0.55 8.28 8.20 1ujnA1 THR 132 HA -0.08 0.06 0.81 -0.75 4.39 4.42 1ujnA1 THR 132 HB 0.00 -0.03 0.09 -0.04 4.32 4.34 1ujnA1 THR 132 HG23 -0.00 0.07 -0.30 -0.04 1.22 0.95 1ujnA1 GLY 133 H -0.12 0.48 0.23 -0.55 8.43 8.48 1ujnA1 GLY 133 HA2 -0.91 -0.03 0.39 -0.51 4.01 2.94 1ujnA1 GLY 133 HA3 -0.44 0.23 0.85 -0.51 4.01 4.14 1ujnA1 ILE 134 H -0.46 0.69 0.31 -0.55 8.25 8.24 1ujnA1 ILE 134 HA -0.13 0.09 0.79 -0.75 4.18 4.18 1ujnA1 ILE 134 HB -0.09 -0.03 -0.33 -0.04 1.89 1.40 1ujnA1 ILE 134 HG12 -0.47 0.02 -0.14 -0.04 1.49 0.85 1ujnA1 ILE 134 HG13 -0.23 0.02 -0.30 -0.04 1.21 0.67 1ujnA1 ILE 134 HG23 -0.03 -0.01 -0.28 -0.04 0.93 0.58 1ujnA1 ILE 134 HD13 -0.14 -0.03 -0.25 -0.04 0.88 0.42 1ujnA1 ASN 135 H -0.09 0.68 0.24 -0.55 8.53 8.82 1ujnA1 ASN 135 HA -0.10 0.02 0.99 -0.75 4.76 4.92 1ujnA1 ASN 135 HB2 -0.07 0.09 0.10 -0.04 2.88 2.96 1ujnA1 ASN 135 HB3 -0.08 0.12 0.11 -0.04 2.79 2.90 1ujnA1 ASN 135 HD21 -0.08 -0.11 0.08 -0.04 7.03 6.87 1ujnA1 ASN 135 HD22 -0.08 0.14 0.09 -0.04 7.74 7.85 1ujnA1 LEU 136 H -0.06 0.76 0.34 -0.55 8.37 8.87 1ujnA1 LEU 136 HA -0.04 0.13 0.81 -0.75 4.35 4.50 1ujnA1 LEU 136 HB2 -0.04 0.05 0.04 -0.04 1.64 1.64 1ujnA1 LEU 136 HB3 -0.03 -0.04 0.12 -0.04 1.64 1.65 1ujnA1 LEU 136 HG -0.08 -0.05 -0.33 -0.04 1.64 1.15 1ujnA1 LEU 136 HD13 -0.04 0.03 -0.10 -0.04 0.93 0.77 1ujnA1 LEU 136 HD23 -0.04 0.02 0.00 -0.04 0.89 0.84 1ujnA1 PRO 137 HA -0.01 0.10 0.43 -0.51 4.44 4.45 1ujnA1 PRO 137 HB2 -0.00 0.03 0.05 -0.04 2.28 2.32 1ujnA1 PRO 137 HB3 -0.00 0.06 0.10 -0.04 2.02 2.13 1ujnA1 PRO 137 HG2 -0.00 0.05 0.09 -0.04 2.03 2.13 1ujnA1 PRO 137 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 1ujnA1 PRO 137 HD2 -0.01 0.12 0.23 -0.04 3.68 3.97 1ujnA1 PRO 137 HD3 -0.01 0.10 0.22 -0.04 3.65 3.91 1ujnA1 GLU 138 H -0.01 0.04 -0.28 -0.55 8.60 7.80 1ujnA1 GLU 138 HA 0.00 0.11 0.44 -0.75 4.29 4.10 1ujnA1 GLU 138 HB2 -0.01 -0.02 -0.02 -0.04 2.09 1.99 1ujnA1 GLU 138 HB3 -0.00 0.05 0.06 -0.04 1.99 2.05 1ujnA1 GLU 138 HG2 -0.01 0.03 0.00 -0.04 2.34 2.32 1ujnA1 GLU 138 HG3 -0.00 0.03 -0.00 -0.04 2.34 2.32 1ujnA1 GLY 139 H -0.01 0.40 -0.41 -0.55 8.43 7.85 1ujnA1 GLY 139 HA2 0.03 0.03 0.27 -0.51 4.01 3.83 1ujnA1 GLY 139 HA3 0.02 0.18 0.51 -0.51 4.01 4.20 1ujnA1 LYS 140 H 0.03 0.17 0.11 -0.55 8.42 8.18 1ujnA1 LYS 140 HA -0.07 -0.02 0.55 -0.75 4.32 4.02 1ujnA1 LYS 140 HB2 0.05 0.07 0.05 -0.04 1.87 2.00 1ujnA1 LYS 140 HB3 -0.04 -0.02 -0.00 -0.04 1.79 1.68 1ujnA1 LYS 140 HG2 -0.13 0.01 0.03 -0.04 1.46 1.33 1ujnA1 LYS 140 HG3 -0.12 0.03 -0.00 -0.04 1.46 1.32 1ujnA1 LYS 140 HD2 -0.16 -0.05 0.01 -0.04 1.69 1.46 1ujnA1 LYS 140 HD3 -0.17 -0.00 -0.03 -0.04 1.68 1.44 1ujnA1 LYS 140 HE2 -0.78 0.06 -0.05 -0.04 2.99 2.18 1ujnA1 LYS 140 HE3 -0.69 0.01 -0.03 -0.04 2.99 2.25 1ujnA1 ASN 141 H -0.09 0.04 0.04 -0.55 8.53 7.97 1ujnA1 ASN 141 HA -0.15 0.19 0.26 -0.75 4.76 4.31 1ujnA1 ASN 141 HB2 -0.06 0.12 -0.17 -0.04 2.88 2.72 1ujnA1 ASN 141 HB3 -0.12 0.05 0.02 -0.04 2.79 2.70 1ujnA1 ASN 141 HD21 -0.06 -0.06 -0.12 -0.04 7.03 6.74 1ujnA1 ASN 141 HD22 -0.03 0.08 -0.22 -0.04 7.74 7.53 1ujnA1 LEU 142 H -0.12 0.09 -0.00 -0.55 8.37 7.80 1ujnA1 LEU 142 HA -0.09 0.26 0.81 -0.75 4.35 4.58 1ujnA1 LEU 142 HB2 -0.07 -0.09 -0.09 -0.04 1.64 1.35 1ujnA1 LEU 142 HB3 -0.06 -0.02 0.02 -0.04 1.64 1.53 1ujnA1 LEU 142 HG -0.04 0.07 -0.63 -0.04 1.64 1.00 1ujnA1 LEU 142 HD13 -0.02 -0.02 -0.25 -0.04 0.93 0.59 1ujnA1 LEU 142 HD23 -0.03 0.03 -0.14 -0.04 0.89 0.71 1ujnA1 VAL 143 H -0.23 0.29 0.03 -0.55 8.24 7.79 1ujnA1 VAL 143 HA -0.20 0.21 0.82 -0.75 4.13 4.20 1ujnA1 VAL 143 HB -0.31 -0.09 -0.04 -0.04 2.12 1.64 1ujnA1 VAL 143 HG13 -0.22 0.02 -0.09 -0.04 0.97 0.64 1ujnA1 VAL 143 HG23 -0.10 -0.01 -0.26 -0.04 0.95 0.53 1ujnA1 GLY 144 H -0.33 0.31 0.12 -0.55 8.43 7.98 1ujnA1 GLY 144 HA2 -1.52 -0.05 0.33 -0.51 4.01 2.25 1ujnA1 GLY 144 HA3 -0.54 0.27 0.53 -0.51 4.01 3.76 1ujnA1 ALA 145 H -0.27 0.51 0.14 -0.55 8.40 8.23 1ujnA1 ALA 145 HA -0.05 0.05 0.51 -0.75 4.34 4.10 1ujnA1 ALA 145 HB3 0.20 0.05 -0.19 -0.04 1.41 1.43 1ujnA1 PHE 146 H 0.14 0.15 0.10 -0.55 8.34 8.18 1ujnA1 PHE 146 HA -0.12 0.35 0.77 -0.75 4.62 4.86 1ujnA1 PHE 146 HB2 0.03 -0.05 0.18 -0.04 3.15 3.27 1ujnA1 PHE 146 HB3 -0.08 0.03 0.01 -0.04 3.06 2.98 1ujnA1 PHE 146 HD2 -0.06 0.07 -0.06 -0.04 7.28 7.19 1ujnA1 PHE 146 HE2 -0.01 -0.01 -0.06 -0.04 7.38 7.25 1ujnA1 PHE 146 HZ -0.02 -0.02 -0.07 -0.04 7.32 7.18 1ujnA1 HIS 147 H -0.05 0.74 0.15 -0.55 8.41 8.70 1ujnA1 HIS 147 HA 0.11 0.08 0.68 -0.75 4.63 4.74 1ujnA1 HIS 147 HB2 0.08 -0.05 -0.33 -0.04 3.26 2.92 1ujnA1 HIS 147 HB3 0.07 -0.01 -0.06 -0.04 3.20 3.15 1ujnA1 HIS 147 HD2 0.05 -0.04 -0.16 -0.04 6.97 6.78 1ujnA1 HIS 147 HE1 0.14 -0.02 -0.13 -0.04 7.75 7.70 1ujnA1 PHE 148 H 0.16 0.14 0.04 -0.55 8.34 8.13 1ujnA1 PHE 148 HA -0.07 0.09 0.70 -0.75 4.62 4.58 1ujnA1 PHE 148 HB2 -0.07 0.01 -0.02 -0.04 3.15 3.03 1ujnA1 PHE 148 HB3 -0.17 0.14 -0.04 -0.04 3.06 2.94 1ujnA1 PHE 148 HD2 0.15 0.01 -0.07 -0.04 7.28 7.34 1ujnA1 PHE 148 HE2 0.11 -0.06 -0.19 -0.04 7.38 7.21 1ujnA1 PHE 148 HZ 0.04 0.03 -0.10 -0.04 7.32 7.26 1ujnA1 PRO 149 HA -1.30 0.12 0.53 -0.51 4.44 3.29 1ujnA1 PRO 149 HB2 -0.57 0.01 0.09 -0.04 2.28 1.77 1ujnA1 PRO 149 HB3 -0.88 -0.04 0.03 -0.04 2.02 1.10 1ujnA1 PRO 149 HG2 -1.23 0.05 -0.08 -0.04 2.03 0.72 1ujnA1 PRO 149 HG3 -0.37 0.02 -0.01 -0.04 2.03 1.63 1ujnA1 PRO 149 HD2 -0.39 0.04 0.15 -0.04 3.68 3.45 1ujnA1 PRO 149 HD3 -0.19 0.15 0.15 -0.04 3.65 3.72 1ujnA1 GLN 150 H -0.38 0.66 0.44 -0.55 8.47 8.64 1ujnA1 GLN 150 HA -0.09 0.16 0.60 -0.75 4.36 4.28 1ujnA1 GLN 150 HB2 -0.07 -0.06 0.16 -0.04 2.15 2.14 1ujnA1 GLN 150 HB3 -0.04 -0.02 0.05 -0.04 2.02 1.96 1ujnA1 GLN 150 HG2 0.03 -0.01 0.06 -0.04 2.40 2.44 1ujnA1 GLN 150 HG3 0.01 0.04 0.13 -0.04 2.39 2.53 1ujnA1 GLN 150 HE21 0.05 -0.01 -0.06 -0.04 6.97 6.90 1ujnA1 GLN 150 HE22 0.05 0.00 -0.08 -0.04 7.69 7.62 1ujnA1 GLY 151 H -0.27 0.11 0.02 -0.55 8.43 7.74 1ujnA1 GLY 151 HA2 -0.02 0.24 0.46 -0.51 4.01 4.18 1ujnA1 GLY 151 HA3 0.06 0.04 0.38 -0.51 4.01 3.98 1ujnA1 VAL 152 H -0.38 0.66 0.36 -0.55 8.24 8.33 1ujnA1 VAL 152 HA -0.23 0.19 1.06 -0.75 4.13 4.39 1ujnA1 VAL 152 HB -0.07 -0.04 0.24 -0.04 2.12 2.21 1ujnA1 VAL 152 HG13 -0.03 -0.04 -0.11 -0.04 0.97 0.76 1ujnA1 VAL 152 HG23 -0.04 0.03 -0.07 -0.04 0.95 0.82 1ujnA1 TYR 153 H -0.21 0.76 0.32 -0.55 8.29 8.62 1ujnA1 TYR 153 HA -0.01 0.14 0.98 -0.75 4.56 4.92 1ujnA1 TYR 153 HB2 -0.47 0.01 0.10 -0.04 3.06 2.66 1ujnA1 TYR 153 HB3 0.10 -0.13 -0.11 -0.04 2.98 2.80 1ujnA1 TYR 153 HD2 -0.31 0.00 -0.20 -0.04 7.15 6.61 1ujnA1 TYR 153 HE2 -0.05 0.06 -0.23 -0.04 6.85 6.58 1ujnA1 ALA 154 H 0.06 0.87 0.26 -0.55 8.40 9.04 1ujnA1 ALA 154 HA 0.16 0.19 0.82 -0.75 4.34 4.75 1ujnA1 ALA 154 HB3 0.07 -0.00 0.11 -0.04 1.41 1.55 1ujnA1 GLU 155 H 0.16 0.33 0.14 -0.55 8.60 8.69 1ujnA1 GLU 155 HA 0.07 0.18 0.76 -0.75 4.29 4.55 1ujnA1 GLU 155 HB2 0.22 0.05 0.10 -0.04 2.09 2.42 1ujnA1 GLU 155 HB3 -0.43 0.08 0.23 -0.04 1.99 1.83 1ujnA1 GLU 155 HG2 -0.23 0.10 0.04 -0.04 2.34 2.22 1ujnA1 GLU 155 HG3 -0.30 -0.19 -0.06 -0.04 2.34 1.75 1ujnA1 LEU 156 H 0.03 0.59 0.30 -0.55 8.37 8.74 1ujnA1 LEU 156 HA 0.03 0.07 0.34 -0.75 4.35 4.03 1ujnA1 LEU 156 HB2 0.03 -0.01 -0.04 -0.04 1.64 1.58 1ujnA1 LEU 156 HB3 0.05 0.08 0.01 -0.04 1.64 1.74 1ujnA1 LEU 156 HG 0.06 0.08 0.11 -0.04 1.64 1.85 1ujnA1 LEU 156 HD13 0.07 0.01 -0.08 -0.04 0.93 0.89 1ujnA1 LEU 156 HD23 0.09 0.00 -0.11 -0.04 0.89 0.83 1ujnA1 ARG 157 H -0.05 0.06 -0.20 -0.55 8.46 7.73 1ujnA1 ARG 157 HA -0.03 0.13 0.39 -0.75 4.34 4.08 1ujnA1 ARG 157 HB2 -0.02 -0.00 0.11 -0.04 1.90 1.94 1ujnA1 ARG 157 HB3 -0.10 -0.03 0.03 -0.04 1.80 1.66 1ujnA1 ARG 157 HG2 -0.05 0.00 -0.05 -0.04 1.67 1.53 1ujnA1 ARG 157 HG3 -0.02 0.04 0.10 -0.04 1.67 1.74 1ujnA1 ARG 157 HD2 0.00 0.03 -0.00 -0.04 3.22 3.21 1ujnA1 ARG 157 HD3 0.00 0.03 0.02 -0.04 3.22 3.23 1ujnA1 ALA 158 H -0.20 0.43 -0.49 -0.55 8.40 7.60 1ujnA1 ALA 158 HA -0.16 0.07 0.57 -0.75 4.34 4.07 1ujnA1 ALA 158 HB3 -0.41 0.03 0.12 -0.04 1.41 1.11 1ujnA1 LEU 159 H -0.02 0.47 -0.17 -0.55 8.37 8.10 1ujnA1 LEU 159 HA 0.07 0.10 0.50 -0.75 4.35 4.26 1ujnA1 LEU 159 HB2 0.09 0.21 0.08 -0.04 1.64 1.98 1ujnA1 LEU 159 HB3 0.22 -0.06 0.07 -0.04 1.64 1.84 1ujnA1 LEU 159 HG 0.07 0.03 -0.08 -0.04 1.64 1.62 1ujnA1 LEU 159 HD13 0.19 0.00 -0.09 -0.04 0.93 0.99 1ujnA1 LEU 159 HD23 0.13 0.01 -0.36 -0.04 0.89 0.64 1ujnA1 LYS 160 H -0.02 0.26 -0.40 -0.55 8.42 7.70 1ujnA1 LYS 160 HA -0.07 0.06 0.44 -0.75 4.32 4.00 1ujnA1 LYS 160 HB2 -0.03 0.09 0.07 -0.04 1.87 1.96 1ujnA1 LYS 160 HB3 -0.04 -0.01 0.04 -0.04 1.79 1.74 1ujnA1 LYS 160 HG2 -0.04 0.00 -0.08 -0.04 1.46 1.29 1ujnA1 LYS 160 HG3 -0.03 0.03 0.03 -0.04 1.46 1.45 1ujnA1 LYS 160 HD2 -0.02 0.02 0.05 -0.04 1.69 1.70 1ujnA1 LYS 160 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.58 1ujnA1 LYS 160 HE2 -0.01 0.06 -0.04 -0.04 2.99 2.96 1ujnA1 LYS 160 HE3 -0.01 -0.02 -0.06 -0.04 2.99 2.86 1ujnA1 THR 161 H -0.01 0.22 -0.26 -0.55 8.28 7.68 1ujnA1 THR 161 HA -0.01 0.16 0.67 -0.75 4.39 4.45 1ujnA1 THR 161 HB 0.00 -0.03 0.07 -0.04 4.32 4.33 1ujnA1 THR 161 HG23 0.02 0.01 0.00 -0.04 1.22 1.21 1ujnA1 LEU 162 H 0.01 0.27 -0.50 -0.55 8.37 7.61 1ujnA1 LEU 162 HA 0.05 0.03 0.53 -0.75 4.35 4.21 1ujnA1 LEU 162 HB2 0.09 0.01 0.17 -0.04 1.64 1.87 1ujnA1 LEU 162 HB3 0.12 0.15 0.16 -0.04 1.64 2.02 1ujnA1 LEU 162 HG 0.13 0.08 -0.08 -0.04 1.64 1.74 1ujnA1 LEU 162 HD13 0.08 0.01 0.11 -0.04 0.93 1.08 1ujnA1 LEU 162 HD23 0.22 -0.03 0.05 -0.04 0.89 1.09 1ujnA1 PRO 163 HA -0.00 0.11 0.49 -0.51 4.44 4.53 1ujnA1 PRO 163 HB2 0.02 -0.20 0.16 -0.04 2.28 2.22 1ujnA1 PRO 163 HB3 0.00 0.10 0.17 -0.04 2.02 2.26 1ujnA1 PRO 163 HG2 0.02 -0.01 0.16 -0.04 2.03 2.16 1ujnA1 PRO 163 HG3 0.01 0.14 0.16 -0.04 2.03 2.31 1ujnA1 PRO 163 HD2 0.05 -0.06 0.27 -0.04 3.68 3.90 1ujnA1 PRO 163 HD3 0.03 0.27 0.34 -0.04 3.65 4.25 1ujnA1 LEU 164 H -0.02 0.17 0.24 -0.55 8.37 8.21 1ujnA1 LEU 164 HA 0.03 0.07 0.43 -0.75 4.35 4.12 1ujnA1 LEU 164 HB2 -0.07 0.03 0.21 -0.04 1.64 1.77 1ujnA1 LEU 164 HB3 -0.06 0.04 0.18 -0.04 1.64 1.76 1ujnA1 LEU 164 HG -0.12 0.03 -0.13 -0.04 1.64 1.38 1ujnA1 LEU 164 HD13 -0.04 -0.01 0.10 -0.04 0.93 0.94 1ujnA1 LEU 164 HD23 -0.10 0.02 0.04 -0.04 0.89 0.81 1ujnA1 PRO 165 HA -0.10 0.22 0.47 -0.51 4.44 4.52 1ujnA1 PRO 165 HB2 -0.02 -0.07 0.05 -0.04 2.28 2.20 1ujnA1 PRO 165 HB3 -0.06 0.16 0.10 -0.04 2.02 2.18 1ujnA1 PRO 165 HG2 -0.04 0.06 0.09 -0.04 2.03 2.10 1ujnA1 PRO 165 HG3 -0.07 0.18 0.08 -0.04 2.03 2.18 1ujnA1 PRO 165 HD2 -0.01 -0.02 -0.01 -0.04 3.68 3.60 1ujnA1 PRO 165 HD3 -0.04 0.10 0.18 -0.04 3.65 3.85 1ujnA1 THR 166 H 0.03 0.21 -0.25 -0.55 8.28 7.72 1ujnA1 THR 166 HA 0.03 0.01 0.49 -0.75 4.39 4.16 1ujnA1 THR 166 HB 0.07 0.21 0.12 -0.04 4.32 4.68 1ujnA1 THR 166 HG23 0.06 -0.05 0.04 -0.04 1.22 1.22 1ujnA1 PHE 167 H 0.18 0.63 -0.13 -0.55 8.34 8.47 1ujnA1 PHE 167 HA 0.04 -0.18 0.45 -0.75 4.62 4.18 1ujnA1 PHE 167 HB2 0.01 0.08 0.03 -0.04 3.15 3.23 1ujnA1 PHE 167 HB3 -0.01 0.22 0.20 -0.04 3.06 3.42 1ujnA1 PHE 167 HD2 0.05 0.05 -0.07 -0.04 7.28 7.26 1ujnA1 PHE 167 HE2 0.11 0.10 -0.27 -0.04 7.38 7.27 1ujnA1 PHE 167 HZ 0.04 0.03 -0.40 -0.04 7.32 6.95 1ujnA1 LYS 168 H 0.07 0.64 -0.16 -0.55 8.42 8.41 1ujnA1 LYS 168 HA 0.05 0.02 0.41 -0.75 4.32 4.04 1ujnA1 LYS 168 HB2 -0.23 0.12 0.12 -0.04 1.87 1.84 1ujnA1 LYS 168 HB3 -0.50 -0.01 -0.01 -0.04 1.79 1.23 1ujnA1 LYS 168 HG2 -0.30 -0.04 -0.03 -0.04 1.46 1.05 1ujnA1 LYS 168 HG3 -0.10 0.15 0.06 -0.04 1.46 1.53 1ujnA1 LYS 168 HD2 -0.60 0.04 -0.01 -0.04 1.69 1.08 1ujnA1 LYS 168 HD3 -1.80 0.02 -0.08 -0.04 1.68 -0.22 1ujnA1 LYS 168 HE2 -0.84 -0.00 -0.03 -0.04 2.99 2.08 1ujnA1 LYS 168 HE3 -0.34 -0.13 -0.01 -0.04 2.99 2.47 1ujnA1 GLU 169 H -0.02 0.41 -0.22 -0.55 8.60 8.22 1ujnA1 GLU 169 HA -0.00 0.09 0.34 -0.75 4.29 3.96 1ujnA1 GLU 169 HB2 0.02 0.17 0.23 -0.04 2.09 2.47 1ujnA1 GLU 169 HB3 0.04 -0.16 0.02 -0.04 1.99 1.85 1ujnA1 GLU 169 HG2 -0.01 -0.05 0.01 -0.04 2.34 2.26 1ujnA1 GLU 169 HG3 -0.01 0.35 0.08 -0.04 2.34 2.73 1ujnA1 GLY 170 H -0.03 0.37 -0.26 -0.55 8.43 7.97 1ujnA1 GLY 170 HA2 0.04 0.01 0.37 -0.51 4.01 3.92 1ujnA1 GLY 170 HA3 -0.02 -0.12 0.11 -0.51 4.01 3.46 1ujnA1 LEU 171 H -0.02 0.34 -0.28 -0.55 8.37 7.87 1ujnA1 LEU 171 HA 0.13 0.01 0.40 -0.75 4.35 4.13 1ujnA1 LEU 171 HB2 0.37 0.19 0.06 -0.04 1.64 2.22 1ujnA1 LEU 171 HB3 0.03 -0.01 0.03 -0.04 1.64 1.65 1ujnA1 LEU 171 HG -0.28 0.15 0.03 -0.04 1.64 1.50 1ujnA1 LEU 171 HD13 0.18 0.00 -0.09 -0.04 0.93 0.99 1ujnA1 LEU 171 HD23 -0.19 -0.05 -0.11 -0.04 0.89 0.50 1ujnA1 VAL 172 H 0.09 0.37 -0.44 -0.55 8.24 7.72 1ujnA1 VAL 172 HA 0.10 0.07 0.41 -0.75 4.13 3.97 1ujnA1 VAL 172 HB 0.03 0.15 0.18 -0.04 2.12 2.44 1ujnA1 VAL 172 HG13 -0.00 0.02 -0.13 -0.04 0.97 0.82 1ujnA1 VAL 172 HG23 0.04 0.06 -0.02 -0.04 0.95 0.98 1ujnA1 GLU 173 H 0.05 0.26 -0.17 -0.55 8.60 8.20 1ujnA1 GLU 173 HA 0.03 0.08 0.38 -0.75 4.29 4.02 1ujnA1 GLU 173 HB2 0.05 -0.05 0.14 -0.04 2.09 2.19 1ujnA1 GLU 173 HB3 -0.06 0.05 -0.06 -0.04 1.99 1.88 1ujnA1 GLU 173 HG2 0.10 -0.04 -0.05 -0.04 2.34 2.32 1ujnA1 GLU 173 HG3 0.01 0.06 -0.00 -0.04 2.34 2.38 1ujnA1 ALA 174 H 0.03 0.30 -0.31 -0.55 8.40 7.86 1ujnA1 ALA 174 HA -0.25 0.05 0.44 -0.75 4.34 3.83 1ujnA1 ALA 174 HB3 0.11 0.04 0.07 -0.04 1.41 1.59 1ujnA1 PHE 175 H 0.24 0.46 -0.21 -0.55 8.34 8.27 1ujnA1 PHE 175 HA 0.06 0.22 0.34 -0.75 4.62 4.48 1ujnA1 PHE 175 HB2 0.04 0.07 0.15 -0.04 3.15 3.37 1ujnA1 PHE 175 HB3 0.04 0.20 0.18 -0.04 3.06 3.44 1ujnA1 PHE 175 HD2 0.02 0.04 -0.16 -0.04 7.28 7.13 1ujnA1 PHE 175 HE2 0.02 0.04 -0.03 -0.04 7.38 7.36 1ujnA1 PHE 175 HZ 0.02 -0.11 -0.34 -0.04 7.32 6.85 1ujnA1 LYS 176 H 0.18 0.49 -0.29 -0.55 8.42 8.25 1ujnA1 LYS 176 HA 0.21 -0.02 0.36 -0.75 4.32 4.11 1ujnA1 LYS 176 HB2 0.17 0.02 0.08 -0.04 1.87 2.10 1ujnA1 LYS 176 HB3 0.07 0.22 0.14 -0.04 1.79 2.18 1ujnA1 LYS 176 HG2 0.19 -0.06 -0.15 -0.04 1.46 1.39 1ujnA1 LYS 176 HG3 0.20 -0.04 -0.02 -0.04 1.46 1.56 1ujnA1 LYS 176 HD2 0.26 0.13 -0.01 -0.04 1.69 2.03 1ujnA1 LYS 176 HD3 0.31 -0.09 -0.02 -0.04 1.68 1.85 1ujnA1 LYS 176 HE2 0.14 0.02 0.04 -0.04 2.99 3.16 1ujnA1 LYS 176 HE3 0.26 -0.07 -0.02 -0.04 2.99 3.13 1ujnA1 HIS 177 H -0.05 0.48 -0.20 -0.55 8.41 8.09 1ujnA1 HIS 177 HA 0.01 0.01 0.39 -0.75 4.63 4.28 1ujnA1 HIS 177 HB2 -0.03 0.18 0.18 -0.04 3.26 3.54 1ujnA1 HIS 177 HB3 -0.03 -0.10 0.06 -0.04 3.20 3.08 1ujnA1 HIS 177 HD2 0.05 -0.06 -0.05 -0.04 6.97 6.86 1ujnA1 HIS 177 HE1 0.04 0.27 0.00 -0.04 7.75 8.02 1ujnA1 GLY 178 H -0.02 0.49 -0.41 -0.55 8.43 7.95 1ujnA1 GLY 178 HA2 -0.07 -0.10 0.43 -0.51 4.01 3.76 1ujnA1 GLY 178 HA3 -0.17 0.10 0.19 -0.51 4.01 3.62 1ujnA1 LEU 179 H -0.11 0.51 -0.17 -0.55 8.37 8.05 1ujnA1 LEU 179 HA -0.07 -0.03 0.38 -0.75 4.35 3.88 1ujnA1 LEU 179 HB2 0.05 0.18 0.10 -0.04 1.64 1.92 1ujnA1 LEU 179 HB3 0.03 -0.05 -0.05 -0.04 1.64 1.53 1ujnA1 LEU 179 HG -0.28 0.15 -0.02 -0.04 1.64 1.44 1ujnA1 LEU 179 HD13 0.26 -0.01 -0.07 -0.04 0.93 1.07 1ujnA1 LEU 179 HD23 -0.06 -0.02 -0.08 -0.04 0.89 0.69 1ujnA1 ILE 180 H 0.04 0.49 -0.22 -0.55 8.25 8.01 1ujnA1 ILE 180 HA 0.03 0.02 0.38 -0.75 4.18 3.86 1ujnA1 ILE 180 HB 0.05 0.04 0.12 -0.04 1.89 2.07 1ujnA1 ILE 180 HG12 0.07 -0.03 -0.08 -0.04 1.49 1.41 1ujnA1 ILE 180 HG13 0.10 0.17 -0.00 -0.04 1.21 1.44 1ujnA1 ILE 180 HG23 0.01 -0.02 -0.19 -0.04 0.93 0.70 1ujnA1 ILE 180 HD13 0.12 -0.03 -0.23 -0.04 0.88 0.70 1ujnA1 ALA 181 H -0.00 0.67 -0.01 -0.55 8.40 8.51 1ujnA1 ALA 181 HA -0.02 0.14 0.64 -0.75 4.34 4.34 1ujnA1 ALA 181 HB3 -0.03 -0.03 0.08 -0.04 1.41 1.39 1ujnA1 GLY 182 H -0.03 0.46 -0.22 -0.55 8.43 8.09 1ujnA1 GLY 182 HA2 -0.03 -0.09 0.03 -0.51 4.01 3.41 1ujnA1 GLY 182 HA3 -0.02 0.20 0.39 -0.51 4.01 4.07 1ujnA1 ASP 183 H -0.05 0.26 0.02 -0.55 8.40 8.08 1ujnA1 ASP 183 HA -0.04 0.13 0.67 -0.75 4.63 4.64 1ujnA1 ASP 183 HB2 -0.05 0.11 -0.02 -0.04 2.71 2.71 1ujnA1 ASP 183 HB3 -0.07 -0.03 0.16 -0.04 2.70 2.72 1ujnA1 GLU 184 H -0.04 0.32 0.12 -0.55 8.60 8.45 1ujnA1 GLU 184 HA -0.07 0.09 0.28 -0.75 4.29 3.84 1ujnA1 GLU 184 HB2 -0.03 0.10 0.09 -0.04 2.09 2.21 1ujnA1 GLU 184 HB3 -0.02 -0.02 0.06 -0.04 1.99 1.96 1ujnA1 GLU 184 HG2 -0.02 0.01 -0.04 -0.04 2.34 2.26 1ujnA1 GLU 184 HG3 -0.02 -0.04 -0.10 -0.04 2.34 2.14 1ujnA1 ALA 185 H -0.03 0.09 -0.30 -0.55 8.40 7.61 1ujnA1 ALA 185 HA 0.02 0.08 0.39 -0.75 4.34 4.07 1ujnA1 ALA 185 HB3 -0.01 0.02 0.01 -0.04 1.41 1.39 1ujnA1 LEU 186 H -0.08 0.31 -0.30 -0.55 8.37 7.75 1ujnA1 LEU 186 HA -0.09 0.11 0.42 -0.75 4.35 4.03 1ujnA1 LEU 186 HB2 -0.12 0.08 0.07 -0.04 1.64 1.64 1ujnA1 LEU 186 HB3 -0.12 0.13 -0.03 -0.04 1.64 1.58 1ujnA1 LEU 186 HG -0.19 -0.11 -0.11 -0.04 1.64 1.19 1ujnA1 LEU 186 HD13 -0.08 0.04 -0.15 -0.04 0.93 0.70 1ujnA1 LEU 186 HD23 -0.71 -0.01 -0.11 -0.04 0.89 0.01 1ujnA1 LEU 187 H -0.05 0.36 -0.54 -0.55 8.37 7.59 1ujnA1 LEU 187 HA -0.28 0.12 0.64 -0.75 4.35 4.08 1ujnA1 LEU 187 HB2 -0.09 0.13 0.03 -0.04 1.64 1.67 1ujnA1 LEU 187 HB3 -0.17 -0.06 0.08 -0.04 1.64 1.45 1ujnA1 LEU 187 HG -0.23 0.06 -0.12 -0.04 1.64 1.31 1ujnA1 LEU 187 HD13 -0.16 -0.02 -0.10 -0.04 0.93 0.62 1ujnA1 LEU 187 HD23 -0.99 -0.01 -0.18 -0.04 0.89 -0.33 1ujnA1 LYS 188 H 0.10 0.34 -0.39 -0.55 8.42 7.92 1ujnA1 LYS 188 HA -0.04 0.02 0.67 -0.75 4.32 4.21 1ujnA1 LYS 188 HB2 0.01 0.01 0.05 -0.04 1.87 1.91 1ujnA1 LYS 188 HB3 0.07 0.20 0.23 -0.04 1.79 2.25 1ujnA1 LYS 188 HG2 -0.06 -0.07 -0.16 -0.04 1.46 1.13 1ujnA1 LYS 188 HG3 -0.04 -0.03 -0.03 -0.04 1.46 1.32 1ujnA1 LYS 188 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 1ujnA1 LYS 188 HD3 0.02 0.02 0.02 -0.04 1.68 1.70 1ujnA1 LYS 188 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.92 1ujnA1 LYS 188 HE3 -0.02 -0.05 -0.06 -0.04 2.99 2.82 1ujnA1 VAL 189 H -0.28 0.13 0.14 -0.55 8.24 7.69 1ujnA1 VAL 189 HA -0.54 0.19 0.96 -0.75 4.13 3.99 1ujnA1 VAL 189 HB -0.91 -0.03 -0.01 -0.04 2.12 1.13 1ujnA1 VAL 189 HG13 -0.13 0.02 -0.35 -0.04 0.97 0.48 1ujnA1 VAL 189 HG23 -0.95 0.04 -0.14 -0.04 0.95 -0.14 1ujnA1 GLU 190 H -0.52 0.04 0.12 -0.55 8.60 7.70 1ujnA1 GLU 190 HA -1.59 0.14 0.30 -0.75 4.29 2.39 1ujnA1 GLU 190 HB2 -0.18 -0.05 0.04 -0.04 2.09 1.86 1ujnA1 GLU 190 HB3 -0.09 0.07 0.04 -0.04 1.99 1.97 1ujnA1 GLU 190 HG2 -0.24 0.09 0.04 -0.04 2.34 2.19 1ujnA1 GLU 190 HG3 -0.26 -0.08 0.11 -0.04 2.34 2.07 1ujnA1 ASP 191 H -0.20 -0.03 -0.48 -0.55 8.40 7.14 1ujnA1 ASP 191 HA 0.04 0.21 0.73 -0.75 4.63 4.86 1ujnA1 ASP 191 HB2 -0.01 -0.02 0.02 -0.04 2.71 2.67 1ujnA1 ASP 191 HB3 -0.03 -0.01 -0.04 -0.04 2.70 2.58 1ujnA1 LEU 192 H -0.14 0.35 -0.11 -0.55 8.37 7.93 1ujnA1 LEU 192 HA 0.04 -0.11 0.43 -0.75 4.35 3.95 1ujnA1 LEU 192 HB2 -0.05 0.17 0.13 -0.04 1.64 1.84 1ujnA1 LEU 192 HB3 0.09 -0.05 -0.04 -0.04 1.64 1.60 1ujnA1 LEU 192 HG -0.35 -0.05 0.06 -0.04 1.64 1.26 1ujnA1 LEU 192 HD13 -1.20 0.01 0.03 -0.04 0.93 -0.28 1ujnA1 LEU 192 HD23 -0.13 -0.02 -0.08 -0.04 0.89 0.62 1ujnA1 THR 193 H 0.10 0.14 0.31 -0.55 8.28 8.28 1ujnA1 THR 193 HA -0.12 0.24 0.66 -0.75 4.39 4.41 1ujnA1 THR 193 HB -0.14 0.06 0.17 -0.04 4.32 4.36 1ujnA1 THR 193 HG23 0.06 0.11 -0.20 -0.04 1.22 1.14 1ujnA1 PRO 194 HA -0.17 0.04 0.35 -0.51 4.44 4.15 1ujnA1 PRO 194 HB2 -0.22 0.03 0.01 -0.04 2.28 2.06 1ujnA1 PRO 194 HB3 -0.19 0.03 -0.15 -0.04 2.02 1.68 1ujnA1 PRO 194 HG2 -0.44 0.16 0.10 -0.04 2.03 1.81 1ujnA1 PRO 194 HG3 -1.29 0.00 0.06 -0.04 2.03 0.76 1ujnA1 PRO 194 HD2 -0.41 0.12 0.21 -0.04 3.68 3.56 1ujnA1 PRO 194 HD3 -1.15 0.16 0.20 -0.04 3.65 2.83 1ujnA1 GLN 195 H -0.12 0.02 -0.48 -0.55 8.47 7.35 1ujnA1 GLN 195 HA -0.02 0.19 0.72 -0.75 4.36 4.50 1ujnA1 GLN 195 HB2 -0.04 -0.00 -0.00 -0.04 2.15 2.06 1ujnA1 GLN 195 HB3 -0.02 0.01 0.02 -0.04 2.02 1.98 1ujnA1 GLN 195 HG2 -0.03 0.02 -0.01 -0.04 2.40 2.33 1ujnA1 GLN 195 HG3 -0.04 0.03 -0.06 -0.04 2.39 2.28 1ujnA1 GLN 195 HE21 -0.09 0.09 0.01 -0.04 6.97 6.95 1ujnA1 GLN 195 HE22 -0.05 -0.00 -0.04 -0.04 7.69 7.56 1ujnA1 SER 196 H -0.00 0.20 -0.11 -0.55 8.46 8.01 1ujnA1 SER 196 HA 0.02 0.11 0.38 -0.75 4.49 4.24 1ujnA1 SER 196 HB2 0.07 0.09 0.21 -0.04 3.95 4.27 1ujnA1 SER 196 HB3 0.03 -0.10 0.02 -0.04 3.93 3.84 1ujnA1 PRO 197 HA 0.03 0.12 0.50 -0.51 4.44 4.58 1ujnA1 PRO 197 HB2 0.02 0.02 0.06 -0.04 2.28 2.34 1ujnA1 PRO 197 HB3 0.02 0.07 0.16 -0.04 2.02 2.23 1ujnA1 PRO 197 HG2 0.02 -0.02 0.06 -0.04 2.03 2.05 1ujnA1 PRO 197 HG3 0.01 0.06 0.08 -0.04 2.03 2.15 1ujnA1 PRO 197 HD2 0.02 0.04 0.22 -0.04 3.68 3.92 1ujnA1 PRO 197 HD3 0.01 0.22 0.20 -0.04 3.65 4.04 1ujnA1 ARG 198 H 0.04 0.10 -0.36 -0.55 8.46 7.69 1ujnA1 ARG 198 HA 0.05 0.17 0.67 -0.75 4.34 4.48 1ujnA1 ARG 198 HB2 0.06 0.02 0.09 -0.04 1.90 2.03 1ujnA1 ARG 198 HB3 0.03 0.02 0.01 -0.04 1.80 1.82 1ujnA1 ARG 198 HG2 0.02 -0.05 -0.12 -0.04 1.67 1.47 1ujnA1 ARG 198 HG3 0.05 0.01 -0.27 -0.04 1.67 1.41 1ujnA1 ARG 198 HD2 0.03 0.02 -0.04 -0.04 3.22 3.19 1ujnA1 ARG 198 HD3 0.01 0.00 -0.05 -0.04 3.22 3.14 1ujnA1 LEU 199 H 0.07 0.55 -0.42 -0.55 8.37 8.03 1ujnA1 LEU 199 HA 0.13 0.04 0.33 -0.75 4.35 4.10 1ujnA1 LEU 199 HB2 0.12 0.04 0.08 -0.04 1.64 1.84 1ujnA1 LEU 199 HB3 0.11 0.09 0.03 -0.04 1.64 1.83 1ujnA1 LEU 199 HG 0.17 -0.07 -0.28 -0.04 1.64 1.41 1ujnA1 LEU 199 HD13 0.18 -0.02 -0.04 -0.04 0.93 1.01 1ujnA1 LEU 199 HD23 0.27 0.03 -0.09 -0.04 0.89 1.07 1ujnA1 GLU 200 H 0.08 0.25 -0.19 -0.55 8.60 8.19 1ujnA1 GLU 200 HA 0.09 0.01 0.30 -0.75 4.29 3.94 1ujnA1 GLU 200 HB2 0.06 -0.03 0.05 -0.04 2.09 2.13 1ujnA1 GLU 200 HB3 0.06 0.06 0.07 -0.04 1.99 2.13 1ujnA1 GLU 200 HG2 0.05 0.02 -0.35 -0.04 2.34 2.01 1ujnA1 GLU 200 HG3 0.05 0.00 -0.10 -0.04 2.34 2.25 1ujnA1 ALA 201 H 0.08 0.16 -0.26 -0.55 8.40 7.83 1ujnA1 ALA 201 HA 0.04 0.07 0.39 -0.75 4.34 4.08 1ujnA1 ALA 201 HB3 0.05 0.04 0.04 -0.04 1.41 1.51 1ujnA1 PHE 202 H 0.22 0.40 -0.24 -0.55 8.34 8.16 1ujnA1 PHE 202 HA 0.01 0.04 0.40 -0.75 4.62 4.32 1ujnA1 PHE 202 HB2 0.01 0.04 0.07 -0.04 3.15 3.23 1ujnA1 PHE 202 HB3 0.03 0.06 0.16 -0.04 3.06 3.26 1ujnA1 PHE 202 HD2 -0.00 -0.01 -0.14 -0.04 7.28 7.08 1ujnA1 PHE 202 HE2 -0.03 0.02 -0.05 -0.04 7.38 7.28 1ujnA1 PHE 202 HZ -0.02 0.14 -0.10 -0.04 7.32 7.30 1ujnA1 LEU 203 H 0.22 0.70 -0.03 -0.55 8.37 8.72 1ujnA1 LEU 203 HA 0.08 0.01 0.41 -0.75 4.35 4.10 1ujnA1 LEU 203 HB2 0.11 0.11 0.08 -0.04 1.64 1.90 1ujnA1 LEU 203 HB3 0.09 -0.04 -0.06 -0.04 1.64 1.59 1ujnA1 LEU 203 HG 0.24 0.09 -0.01 -0.04 1.64 1.92 1ujnA1 LEU 203 HD13 0.12 -0.02 -0.11 -0.04 0.93 0.88 1ujnA1 LEU 203 HD23 0.15 -0.02 -0.05 -0.04 0.89 0.92 1ujnA1 ALA 204 H 0.04 0.57 -0.17 -0.55 8.40 8.29 1ujnA1 ALA 204 HA 0.00 0.02 0.36 -0.75 4.34 3.97 1ujnA1 ALA 204 HB3 0.01 0.03 0.06 -0.04 1.41 1.46 1ujnA1 ARG 205 H -0.07 0.48 -0.31 -0.55 8.46 8.01 1ujnA1 ARG 205 HA -0.07 0.01 0.42 -0.75 4.34 3.95 1ujnA1 ARG 205 HB2 -0.09 0.04 0.11 -0.04 1.90 1.92 1ujnA1 ARG 205 HB3 -0.25 0.15 0.15 -0.04 1.80 1.80 1ujnA1 ARG 205 HG2 -0.16 -0.01 -0.22 -0.04 1.67 1.25 1ujnA1 ARG 205 HG3 -0.09 -0.02 0.01 -0.04 1.67 1.53 1ujnA1 ARG 205 HD2 -0.16 0.04 -0.12 -0.04 3.22 2.94 1ujnA1 ARG 205 HD3 -0.10 -0.12 -0.09 -0.04 3.22 2.87 1ujnA1 ALA 206 H -0.20 0.48 -0.18 -0.55 8.40 7.95 1ujnA1 ALA 206 HA -0.05 0.01 0.41 -0.75 4.34 3.95 1ujnA1 ALA 206 HB3 -0.11 0.02 0.11 -0.04 1.41 1.39 1ujnA1 VAL 207 H -0.00 0.56 -0.12 -0.55 8.24 8.13 1ujnA1 VAL 207 HA 0.06 0.12 0.45 -0.75 4.13 4.00 1ujnA1 VAL 207 HB -0.00 0.05 0.07 -0.04 2.12 2.19 1ujnA1 VAL 207 HG13 0.01 -0.02 -0.14 -0.04 0.97 0.78 1ujnA1 VAL 207 HG23 0.04 0.09 -0.05 -0.04 0.95 0.99 1ujnA1 ALA 208 H -0.04 0.53 -0.21 -0.55 8.40 8.13 1ujnA1 ALA 208 HA -0.06 -0.01 0.37 -0.75 4.34 3.88 1ujnA1 ALA 208 HB3 -0.05 0.04 0.12 -0.04 1.41 1.47 1ujnA1 VAL 209 H -0.06 0.42 -0.38 -0.55 8.24 7.67 1ujnA1 VAL 209 HA -0.09 0.01 0.48 -0.75 4.13 3.78 1ujnA1 VAL 209 HB -0.11 0.17 0.15 -0.04 2.12 2.28 1ujnA1 VAL 209 HG13 -0.10 0.00 -0.06 -0.04 0.97 0.77 1ujnA1 VAL 209 HG23 -0.05 0.05 0.01 -0.04 0.95 0.92 1ujnA1 LYS 210 H -0.23 0.41 -0.05 -0.55 8.42 7.99 1ujnA1 LYS 210 HA -0.26 -0.00 0.45 -0.75 4.32 3.75 1ujnA1 LYS 210 HB2 -0.42 0.03 0.15 -0.04 1.87 1.60 1ujnA1 LYS 210 HB3 -0.07 0.10 0.11 -0.04 1.79 1.89 1ujnA1 LYS 210 HG2 -0.02 -0.06 -0.13 -0.04 1.46 1.22 1ujnA1 LYS 210 HG3 -0.08 -0.07 0.07 -0.04 1.46 1.34 1ujnA1 LYS 210 HD2 0.13 -0.02 0.10 -0.04 1.69 1.85 1ujnA1 LYS 210 HD3 0.08 0.02 0.05 -0.04 1.68 1.79 1ujnA1 LYS 210 HE2 0.07 -0.06 -0.14 -0.04 2.99 2.83 1ujnA1 LYS 210 HE3 0.06 -0.09 0.01 -0.04 2.99 2.93 1ujnA1 VAL 211 H -0.08 0.47 -0.25 -0.55 8.24 7.84 1ujnA1 VAL 211 HA -0.05 0.02 0.40 -0.75 4.13 3.75 1ujnA1 VAL 211 HB -0.07 0.12 0.16 -0.04 2.12 2.29 1ujnA1 VAL 211 HG13 -0.09 0.00 -0.05 -0.04 0.97 0.79 1ujnA1 VAL 211 HG23 -0.07 0.04 -0.08 -0.04 0.95 0.80 1ujnA1 ARG 212 H -0.07 0.50 -0.10 -0.55 8.46 8.23 1ujnA1 ARG 212 HA -0.06 0.01 0.40 -0.75 4.34 3.94 1ujnA1 ARG 212 HB2 -0.06 0.11 0.21 -0.04 1.90 2.11 1ujnA1 ARG 212 HB3 -0.05 -0.05 0.00 -0.04 1.80 1.66 1ujnA1 ARG 212 HG2 -0.05 -0.06 0.07 -0.04 1.67 1.59 1ujnA1 ARG 212 HG3 -0.06 0.24 0.12 -0.04 1.67 1.94 1ujnA1 ARG 212 HD2 -0.04 -0.03 0.02 -0.04 3.22 3.12 1ujnA1 ARG 212 HD3 -0.04 -0.03 0.01 -0.04 3.22 3.12 1ujnA1 VAL 213 H -0.07 0.56 -0.04 -0.55 8.24 8.14 1ujnA1 VAL 213 HA -0.04 -0.03 0.36 -0.75 4.13 3.66 1ujnA1 VAL 213 HB -0.07 0.10 0.06 -0.04 2.12 2.17 1ujnA1 VAL 213 HG13 -0.03 -0.04 -0.31 -0.04 0.97 0.56 1ujnA1 VAL 213 HG23 -0.06 0.06 0.01 -0.04 0.95 0.92 1ujnA1 THR 214 H -0.05 0.53 -0.32 -0.55 8.28 7.90 1ujnA1 THR 214 HA -0.01 -0.00 0.38 -0.75 4.39 4.00 1ujnA1 THR 214 HB -0.02 0.14 0.16 -0.04 4.32 4.56 1ujnA1 THR 214 HG23 0.04 -0.03 -0.10 -0.04 1.22 1.09 1ujnA1 GLU 215 H -0.04 0.50 -0.10 -0.55 8.60 8.41 1ujnA1 GLU 215 HA -0.05 0.09 0.50 -0.75 4.29 4.09 1ujnA1 GLU 215 HB2 -0.05 0.10 0.17 -0.04 2.09 2.26 1ujnA1 GLU 215 HB3 -0.05 -0.07 0.03 -0.04 1.99 1.86 1ujnA1 GLU 215 HG2 -0.08 -0.04 0.10 -0.04 2.34 2.28 1ujnA1 GLU 215 HG3 -0.07 0.11 0.10 -0.04 2.34 2.44 1ujnA1 GLU 216 H -0.04 0.48 -0.14 -0.55 8.60 8.36 1ujnA1 GLU 216 HA -0.03 0.05 0.50 -0.75 4.29 4.06 1ujnA1 GLU 216 HB2 -0.03 0.06 0.11 -0.04 2.09 2.19 1ujnA1 GLU 216 HB3 -0.03 0.01 0.09 -0.04 1.99 2.02 1ujnA1 GLU 216 HG2 -0.02 -0.05 0.01 -0.04 2.34 2.24 1ujnA1 GLU 216 HG3 -0.02 -0.01 0.08 -0.04 2.34 2.35 1ujnA1 ASP 217 H -0.03 0.40 -0.39 -0.55 8.40 7.83 1ujnA1 ASP 217 HA -0.02 0.20 0.89 -0.75 4.63 4.95 1ujnA1 ASP 217 HB2 -0.02 0.02 -0.03 -0.04 2.71 2.65 1ujnA1 ASP 217 HB3 -0.02 0.10 0.21 -0.04 2.70 2.95 1ujnA1 PRO 218 HA -0.03 0.21 0.58 -0.51 4.44 4.69 1ujnA1 PRO 218 HB2 -0.04 -0.00 0.06 -0.04 2.28 2.26 1ujnA1 PRO 218 HB3 -0.04 0.11 0.08 -0.04 2.02 2.13 1ujnA1 PRO 218 HG2 -0.03 -0.04 -0.03 -0.04 2.03 1.89 1ujnA1 PRO 218 HG3 -0.03 0.06 0.02 -0.04 2.03 2.03 1ujnA1 PRO 218 HD2 -0.03 0.08 0.01 -0.04 3.68 3.71 1ujnA1 PRO 218 HD3 -0.03 0.40 -0.25 -0.04 3.65 3.72 1ujnA1 LEU 219 H -0.03 -0.01 -0.39 -0.55 8.37 7.39 1ujnA1 LEU 219 HA -0.04 0.26 0.71 -0.75 4.35 4.53 1ujnA1 LEU 219 HB2 -0.02 -0.08 0.00 -0.04 1.64 1.50 1ujnA1 LEU 219 HB3 -0.02 0.03 0.06 -0.04 1.64 1.67 1ujnA1 LEU 219 HG -0.03 0.06 -0.24 -0.04 1.64 1.39 1ujnA1 LEU 219 HD13 -0.02 0.00 -0.03 -0.04 0.93 0.84 1ujnA1 LEU 219 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.82 1ujnA1 GLU 220 H -0.02 0.32 -0.29 -0.55 8.60 8.06 1ujnA1 GLU 220 HA -0.02 -0.11 0.24 -0.75 4.29 3.66 1ujnA1 GLU 220 HB2 -0.02 0.12 -0.43 -0.04 2.09 1.72 1ujnA1 GLU 220 HB3 -0.02 0.00 0.19 -0.04 1.99 2.13 1ujnA1 GLU 220 HG2 -0.01 -0.11 -0.15 -0.04 2.34 2.03 1ujnA1 GLU 220 HG3 -0.01 0.08 -0.14 -0.04 2.34 2.23 1ujnA1 LYS 221 H -0.02 -0.05 -0.27 -0.55 8.42 7.53 1ujnA1 LYS 221 HA -0.02 0.26 0.79 -0.75 4.32 4.59 1ujnA1 LYS 221 HB2 -0.01 -0.07 -0.05 -0.04 1.87 1.69 1ujnA1 LYS 221 HB3 -0.01 0.01 0.10 -0.04 1.79 1.85 1ujnA1 LYS 221 HG2 -0.02 0.05 -0.07 -0.04 1.46 1.38 1ujnA1 LYS 221 HG3 -0.02 0.22 -0.32 -0.04 1.46 1.30 1ujnA1 LYS 221 HD2 -0.02 -0.06 -0.04 -0.04 1.69 1.54 1ujnA1 LYS 221 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.59 1ujnA1 LYS 221 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 1ujnA1 LYS 221 HE3 -0.02 0.07 -0.01 -0.04 2.99 2.99 1ujnA1 GLY 222 H -0.01 -0.13 -0.14 -0.55 8.43 7.60 1ujnA1 GLY 222 HA2 0.00 0.30 0.78 -0.51 4.01 4.58 1ujnA1 GLY 222 HA3 -0.00 0.00 0.35 -0.51 4.01 3.84 1ujnA1 LYS 223 H -0.01 0.21 0.11 -0.55 8.42 8.18 1ujnA1 LYS 223 HA 0.00 0.12 0.34 -0.75 4.32 4.03 1ujnA1 LYS 223 HB2 -0.01 0.07 0.10 -0.04 1.87 1.99 1ujnA1 LYS 223 HB3 -0.01 0.05 0.05 -0.04 1.79 1.83 1ujnA1 LYS 223 HG2 -0.01 -0.06 0.10 -0.04 1.46 1.45 1ujnA1 LYS 223 HG3 -0.01 0.06 0.04 -0.04 1.46 1.51 1ujnA1 LYS 223 HD2 -0.00 0.08 0.04 -0.04 1.69 1.77 1ujnA1 LYS 223 HD3 0.00 -0.05 -0.02 -0.04 1.68 1.57 1ujnA1 LYS 223 HE2 0.00 0.06 0.04 -0.04 2.99 3.05 1ujnA1 LYS 223 HE3 -0.00 -0.04 0.03 -0.04 2.99 2.93 1ujnA1 ARG 224 H -0.01 0.03 -0.20 -0.55 8.46 7.73 1ujnA1 ARG 224 HA -0.01 0.09 0.27 -0.75 4.34 3.93 1ujnA1 ARG 224 HB2 -0.01 0.21 0.21 -0.04 1.90 2.27 1ujnA1 ARG 224 HB3 -0.01 -0.16 0.05 -0.04 1.80 1.63 1ujnA1 ARG 224 HG2 0.00 -0.04 -0.09 -0.04 1.67 1.51 1ujnA1 ARG 224 HG3 -0.00 -0.01 0.02 -0.04 1.67 1.63 1ujnA1 ARG 224 HD2 -0.01 0.42 0.20 -0.04 3.22 3.79 1ujnA1 ARG 224 HD3 -0.01 -0.14 -0.03 -0.04 3.22 3.00 1ujnA1 ARG 225 H -0.00 0.28 -0.36 -0.55 8.46 7.83 1ujnA1 ARG 225 HA -0.01 0.13 0.48 -0.75 4.34 4.19 1ujnA1 ARG 225 HB2 -0.01 -0.01 0.06 -0.04 1.90 1.90 1ujnA1 ARG 225 HB3 -0.01 0.07 -0.01 -0.04 1.80 1.81 1ujnA1 ARG 225 HG2 0.01 0.17 -0.14 -0.04 1.67 1.67 1ujnA1 ARG 225 HG3 0.02 -0.07 -0.27 -0.04 1.67 1.31 1ujnA1 ARG 225 HD2 -0.01 0.04 -0.09 -0.04 3.22 3.12 1ujnA1 ARG 225 HD3 -0.00 -0.04 -0.30 -0.04 3.22 2.84 1ujnA1 LEU 226 H 0.01 0.60 -0.48 -0.55 8.37 7.96 1ujnA1 LEU 226 HA 0.05 0.02 0.37 -0.75 4.35 4.03 1ujnA1 LEU 226 HB2 0.02 0.17 0.05 -0.04 1.64 1.84 1ujnA1 LEU 226 HB3 0.04 -0.07 0.02 -0.04 1.64 1.59 1ujnA1 LEU 226 HG 0.02 0.01 0.02 -0.04 1.64 1.64 1ujnA1 LEU 226 HD13 0.02 -0.00 0.00 -0.04 0.93 0.90 1ujnA1 LEU 226 HD23 0.04 -0.02 -0.22 -0.04 0.89 0.66 1ujnA1 LEU 227 H 0.01 0.43 -0.38 -0.55 8.37 7.88 1ujnA1 LEU 227 HA 0.06 0.04 0.36 -0.75 4.35 4.06 1ujnA1 LEU 227 HB2 -0.02 0.12 0.04 -0.04 1.64 1.74 1ujnA1 LEU 227 HB3 0.02 -0.05 0.07 -0.04 1.64 1.64 1ujnA1 LEU 227 HG -0.00 0.01 0.05 -0.04 1.64 1.65 1ujnA1 LEU 227 HD13 0.00 0.01 0.02 -0.04 0.93 0.93 1ujnA1 LEU 227 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.80 1ujnA1 ASN 228 H -0.02 0.36 -0.74 -0.55 8.53 7.58 1ujnA1 ASN 228 HA -0.41 0.13 0.54 -0.75 4.76 4.27 1ujnA1 ASN 228 HB2 -0.01 0.22 0.05 -0.04 2.88 3.11 1ujnA1 ASN 228 HB3 -0.01 -0.14 0.13 -0.04 2.79 2.72 1ujnA1 ASN 228 HD21 -0.04 -0.00 -0.03 -0.04 7.03 6.92 1ujnA1 ASN 228 HD22 -0.02 0.10 0.06 -0.04 7.74 7.84 1ujnA1 LEU 229 H 0.09 0.41 -0.61 -0.55 8.37 7.72 1ujnA1 LEU 229 HA 0.18 -0.03 0.45 -0.75 4.35 4.19 1ujnA1 LEU 229 HB2 0.13 0.15 0.08 -0.04 1.64 1.95 1ujnA1 LEU 229 HB3 0.17 0.01 0.06 -0.04 1.64 1.84 1ujnA1 LEU 229 HG 0.19 -0.05 -0.25 -0.04 1.64 1.48 1ujnA1 LEU 229 HD13 0.15 -0.03 -0.05 -0.04 0.93 0.96 1ujnA1 LEU 229 HD23 0.13 0.00 -0.09 -0.04 0.89 0.89 1ujnA1 GLY 230 H 0.25 0.16 0.24 -0.55 8.43 8.53 1ujnA1 GLY 230 HA2 0.25 0.05 0.23 -0.51 4.01 4.03 1ujnA1 GLY 230 HA3 0.20 0.17 0.30 -0.51 4.01 4.17 1ujnA1 HIS 231 H 0.35 0.62 -0.40 -0.55 8.41 8.44 1ujnA1 HIS 231 HA 0.09 0.08 0.63 -0.75 4.63 4.67 1ujnA1 HIS 231 HB2 0.07 0.22 0.06 -0.04 3.26 3.57 1ujnA1 HIS 231 HB3 0.08 -0.03 0.00 -0.04 3.20 3.21 1ujnA1 HIS 231 HD2 0.23 -0.04 -0.05 -0.04 6.97 7.06 1ujnA1 HIS 231 HE1 0.12 0.00 -0.04 -0.04 7.75 7.79 1ujnA1 THR 232 H 0.14 0.11 -0.01 -0.55 8.28 7.97 1ujnA1 THR 232 HA -0.08 0.19 0.46 -0.75 4.39 4.21 1ujnA1 THR 232 HB -0.15 -0.12 0.09 -0.04 4.32 4.11 1ujnA1 THR 232 HG23 -1.09 0.03 -0.10 -0.04 1.22 0.01 1ujnA1 LEU 233 H 0.21 0.07 -0.12 -0.55 8.37 7.98 1ujnA1 LEU 233 HA -0.03 0.14 0.45 -0.75 4.35 4.15 1ujnA1 LEU 233 HB2 -0.05 0.00 0.02 -0.04 1.64 1.57 1ujnA1 LEU 233 HB3 0.04 0.01 0.05 -0.04 1.64 1.71 1ujnA1 LEU 233 HG -0.21 0.02 -0.28 -0.04 1.64 1.13 1ujnA1 LEU 233 HD13 -0.40 -0.00 -0.04 -0.04 0.93 0.44 1ujnA1 LEU 233 HD23 -1.17 0.01 -0.09 -0.04 0.89 -0.40 1ujnA1 GLY 234 H 0.08 0.20 -0.29 -0.55 8.43 7.87 1ujnA1 GLY 234 HA2 0.03 0.07 0.29 -0.51 4.01 3.90 1ujnA1 GLY 234 HA3 -0.02 0.14 0.18 -0.51 4.01 3.79 1ujnA1 HIS 235 H 0.14 0.65 -0.27 -0.55 8.41 8.38 1ujnA1 HIS 235 HA 0.04 -0.05 0.39 -0.75 4.63 4.25 1ujnA1 HIS 235 HB2 0.07 0.03 0.14 -0.04 3.26 3.47 1ujnA1 HIS 235 HB3 0.00 0.17 0.14 -0.04 3.20 3.47 1ujnA1 HIS 235 HD2 0.02 0.21 -0.05 -0.04 6.97 7.10 1ujnA1 HIS 235 HE1 0.07 -0.04 -0.01 -0.04 7.75 7.73 1ujnA1 ALA 236 H 0.02 0.32 -0.37 -0.55 8.40 7.82 1ujnA1 ALA 236 HA -0.14 0.05 0.43 -0.75 4.34 3.93 1ujnA1 ALA 236 HB3 -0.06 0.05 0.02 -0.04 1.41 1.37 1ujnA1 LEU 237 H -0.11 0.54 -0.20 -0.55 8.37 8.05 1ujnA1 LEU 237 HA -0.20 0.04 0.46 -0.75 4.35 3.90 1ujnA1 LEU 237 HB2 -0.01 0.11 0.13 -0.04 1.64 1.83 1ujnA1 LEU 237 HB3 -0.03 -0.03 -0.02 -0.04 1.64 1.52 1ujnA1 LEU 237 HG -0.08 0.15 -0.03 -0.04 1.64 1.63 1ujnA1 LEU 237 HD13 0.14 -0.01 -0.11 -0.04 0.93 0.91 1ujnA1 LEU 237 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.79 1ujnA1 GLU 238 H -0.13 0.59 -0.08 -0.55 8.60 8.44 1ujnA1 GLU 238 HA -0.10 -0.02 0.40 -0.75 4.29 3.83 1ujnA1 GLU 238 HB2 -0.10 0.16 0.16 -0.04 2.09 2.28 1ujnA1 GLU 238 HB3 0.00 -0.08 -0.01 -0.04 1.99 1.86 1ujnA1 GLU 238 HG2 0.06 0.17 -0.04 -0.04 2.34 2.49 1ujnA1 GLU 238 HG3 0.02 0.08 -0.00 -0.04 2.34 2.39 1ujnA1 ALA 239 H -0.39 0.53 -0.25 -0.55 8.40 7.74 1ujnA1 ALA 239 HA -0.59 -0.01 0.44 -0.75 4.34 3.43 1ujnA1 ALA 239 HB3 -0.23 0.04 0.11 -0.04 1.41 1.29 1ujnA1 GLN 240 H -0.63 0.54 -0.07 -0.55 8.47 7.77 1ujnA1 GLN 240 HA -0.32 0.04 0.47 -0.75 4.36 3.79 1ujnA1 GLN 240 HB2 -0.79 0.06 0.16 -0.04 2.15 1.54 1ujnA1 GLN 240 HB3 -0.31 0.05 0.14 -0.04 2.02 1.85 1ujnA1 GLN 240 HG2 -0.11 -0.02 0.04 -0.04 2.40 2.26 1ujnA1 GLN 240 HG3 -0.10 -0.03 0.07 -0.04 2.39 2.28 1ujnA1 GLN 240 HE21 0.01 0.22 -0.10 -0.04 6.97 7.06 1ujnA1 GLN 240 HE22 -0.00 -0.07 -0.00 -0.04 7.69 7.57 1ujnA1 THR 241 H -0.22 0.46 -0.27 -0.55 8.28 7.71 1ujnA1 THR 241 HA -0.07 0.17 0.62 -0.75 4.39 4.35 1ujnA1 THR 241 HB -0.04 -0.07 0.19 -0.04 4.32 4.36 1ujnA1 THR 241 HG23 -0.07 0.08 0.04 -0.04 1.22 1.23 1ujnA1 ARG 242 H -0.18 0.45 -0.66 -0.55 8.46 7.52 1ujnA1 ARG 242 HA -0.09 0.09 0.32 -0.75 4.34 3.91 1ujnA1 ARG 242 HB2 -0.01 0.13 -0.33 -0.04 1.90 1.65 1ujnA1 ARG 242 HB3 0.04 -0.08 0.25 -0.04 1.80 1.97 1ujnA1 ARG 242 HG2 0.01 -0.06 -0.01 -0.04 1.67 1.58 1ujnA1 ARG 242 HG3 0.03 -0.03 0.06 -0.04 1.67 1.69 1ujnA1 ARG 242 HD2 -0.05 0.16 -0.03 -0.04 3.22 3.26 1ujnA1 ARG 242 HD3 -0.01 0.03 -0.08 -0.04 3.22 3.12 1ujnA1 HIS 243 H -0.25 0.57 -0.17 -0.55 8.41 8.02 1ujnA1 HIS 243 HA -0.02 0.04 0.26 -0.75 4.63 4.16 1ujnA1 HIS 243 HB2 -0.01 0.25 0.04 -0.04 3.26 3.50 1ujnA1 HIS 243 HB3 0.00 -0.14 0.12 -0.04 3.20 3.14 1ujnA1 HIS 243 HD2 -0.01 -0.05 -0.09 -0.04 6.97 6.78 1ujnA1 HIS 243 HE1 -0.00 0.02 -0.06 -0.04 7.75 7.67 1ujnA1 ALA 244 H 0.01 0.45 -0.41 -0.55 8.40 7.90 1ujnA1 ALA 244 HA 0.04 0.01 0.46 -0.75 4.34 4.10 1ujnA1 ALA 244 HB3 0.01 0.00 0.08 -0.04 1.41 1.46 1ujnA1 LEU 245 H 0.01 0.03 -0.16 -0.55 8.37 7.71 1ujnA1 LEU 245 HA 0.04 0.15 0.49 -0.75 4.35 4.28 1ujnA1 LEU 245 HB2 0.03 0.07 0.01 -0.04 1.64 1.70 1ujnA1 LEU 245 HB3 0.01 -0.07 -0.00 -0.04 1.64 1.54 1ujnA1 LEU 245 HG 0.09 0.00 -0.31 -0.04 1.64 1.38 1ujnA1 LEU 245 HD13 0.17 0.03 -0.07 -0.04 0.93 1.01 1ujnA1 LEU 245 HD23 0.12 -0.01 -0.18 -0.04 0.89 0.79 1ujnA1 PRO 246 HA 0.07 0.05 0.40 -0.51 4.44 4.45 1ujnA1 PRO 246 HB2 0.03 -0.13 0.07 -0.04 2.28 2.20 1ujnA1 PRO 246 HB3 0.04 -0.06 0.12 -0.04 2.02 2.08 1ujnA1 PRO 246 HG2 0.01 0.05 0.11 -0.04 2.03 2.16 1ujnA1 PRO 246 HG3 0.03 0.10 0.13 -0.04 2.03 2.25 1ujnA1 PRO 246 HD2 0.04 0.06 0.22 -0.04 3.68 3.96 1ujnA1 PRO 246 HD3 0.03 0.39 0.39 -0.04 3.65 4.43 1ujnA1 HIS 247 H 0.16 0.12 0.17 -0.55 8.41 8.31 1ujnA1 HIS 247 HA 0.03 0.17 0.34 -0.75 4.63 4.42 1ujnA1 HIS 247 HB2 0.05 0.06 0.13 -0.04 3.26 3.45 1ujnA1 HIS 247 HB3 0.04 -0.13 0.12 -0.04 3.20 3.18 1ujnA1 HIS 247 HD2 0.06 -0.07 -0.15 -0.04 6.97 6.77 1ujnA1 HIS 247 HE1 0.10 0.07 -0.07 -0.04 7.75 7.80 1ujnA1 GLY 248 H 0.08 0.04 -0.12 -0.55 8.43 7.89 1ujnA1 GLY 248 HA2 -0.08 0.10 0.39 -0.51 4.01 3.91 1ujnA1 GLY 248 HA3 0.00 0.02 0.31 -0.51 4.01 3.84 1ujnA1 MET 249 H -0.02 0.14 -0.35 -0.55 8.47 7.70 1ujnA1 MET 249 HA -0.12 0.09 0.44 -0.75 4.52 4.18 1ujnA1 MET 249 HB2 0.03 0.14 0.05 -0.04 2.15 2.33 1ujnA1 MET 249 HB3 -0.03 0.07 0.02 -0.04 2.03 2.06 1ujnA1 MET 249 HG2 -0.02 -0.19 0.02 -0.04 2.63 2.41 1ujnA1 MET 249 HG3 -0.01 0.08 0.07 -0.04 2.56 2.66 1ujnA1 MET 249 HE3 -0.09 0.04 -0.03 -0.04 2.10 1.99 1ujnA1 ALA 250 H -0.01 0.47 -0.19 -0.55 8.40 8.14 1ujnA1 ALA 250 HA 0.24 0.05 0.34 -0.75 4.34 4.21 1ujnA1 ALA 250 HB3 -0.02 0.06 0.04 -0.04 1.41 1.45 1ujnA1 VAL 251 H -0.20 0.48 -0.21 -0.55 8.24 7.75 1ujnA1 VAL 251 HA -0.15 0.09 0.39 -0.75 4.13 3.70 1ujnA1 VAL 251 HB -0.15 0.09 0.09 -0.04 2.12 2.10 1ujnA1 VAL 251 HG13 0.01 0.01 -0.19 -0.04 0.97 0.75 1ujnA1 VAL 251 HG23 -0.68 0.05 -0.06 -0.04 0.95 0.22 1ujnA1 ALA 252 H -0.07 0.47 -0.22 -0.55 8.40 8.03 1ujnA1 ALA 252 HA -0.04 -0.00 0.36 -0.75 4.34 3.91 1ujnA1 ALA 252 HB3 -0.18 0.05 0.08 -0.04 1.41 1.33 1ujnA1 TYR 253 H 0.06 0.51 -0.21 -0.55 8.29 8.10 1ujnA1 TYR 253 HA 0.24 0.03 0.41 -0.75 4.56 4.48 1ujnA1 TYR 253 HB2 0.18 0.13 0.13 -0.04 3.06 3.46 1ujnA1 TYR 253 HB3 0.56 -0.07 -0.06 -0.04 2.98 3.36 1ujnA1 TYR 253 HD2 0.04 -0.07 -0.09 -0.04 7.15 6.99 1ujnA1 TYR 253 HE2 -0.08 0.02 -0.10 -0.04 6.85 6.65 1ujnA1 GLY 254 H 0.22 0.57 -0.17 -0.55 8.43 8.50 1ujnA1 GLY 254 HA2 0.22 -0.09 0.45 -0.51 4.01 4.07 1ujnA1 GLY 254 HA3 0.17 0.31 0.47 -0.51 4.01 4.45 1ujnA1 LEU 255 H 0.18 0.60 -0.22 -0.55 8.37 8.38 1ujnA1 LEU 255 HA 0.20 -0.03 0.43 -0.75 4.35 4.20 1ujnA1 LEU 255 HB2 0.10 0.22 0.14 -0.04 1.64 2.06 1ujnA1 LEU 255 HB3 0.19 -0.07 -0.02 -0.04 1.64 1.70 1ujnA1 LEU 255 HG 0.12 0.30 -0.04 -0.04 1.64 1.98 1ujnA1 LEU 255 HD13 0.17 -0.02 -0.10 -0.04 0.93 0.94 1ujnA1 LEU 255 HD23 0.21 -0.03 -0.14 -0.04 0.89 0.89 1ujnA1 LEU 256 H 0.28 0.45 -0.22 -0.55 8.37 8.33 1ujnA1 LEU 256 HA 0.19 0.02 0.42 -0.75 4.35 4.22 1ujnA1 LEU 256 HB2 0.18 0.06 0.07 -0.04 1.64 1.91 1ujnA1 LEU 256 HB3 0.51 0.18 0.13 -0.04 1.64 2.42 1ujnA1 LEU 256 HG 0.35 -0.06 -0.21 -0.04 1.64 1.68 1ujnA1 LEU 256 HD13 0.09 -0.02 -0.02 -0.04 0.93 0.95 1ujnA1 LEU 256 HD23 -0.11 0.01 -0.08 -0.04 0.89 0.67 1ujnA1 TYR 257 H 0.50 0.41 -0.21 -0.55 8.29 8.44 1ujnA1 TYR 257 HA 0.20 0.03 0.36 -0.75 4.56 4.40 1ujnA1 TYR 257 HB2 -0.38 0.08 0.10 -0.04 3.06 2.82 1ujnA1 TYR 257 HB3 0.02 0.09 0.14 -0.04 2.98 3.19 1ujnA1 TYR 257 HD2 -0.15 0.01 -0.10 -0.04 7.15 6.88 1ujnA1 TYR 257 HE2 -0.48 -0.03 -0.20 -0.04 6.85 6.10 1ujnA1 ALA 258 H 0.25 0.60 -0.09 -0.55 8.40 8.62 1ujnA1 ALA 258 HA 0.03 -0.01 0.44 -0.75 4.34 4.04 1ujnA1 ALA 258 HB3 0.18 0.03 0.18 -0.04 1.41 1.75 1ujnA1 ALA 259 H 0.13 0.57 -0.24 -0.55 8.40 8.31 1ujnA1 ALA 259 HA 0.05 0.08 0.42 -0.75 4.34 4.14 1ujnA1 ALA 259 HB3 0.10 0.02 0.01 -0.04 1.41 1.50 1ujnA1 LEU 260 H 0.02 0.48 -0.25 -0.55 8.37 8.08 1ujnA1 LEU 260 HA -0.02 -0.01 0.47 -0.75 4.35 4.04 1ujnA1 LEU 260 HB2 -0.10 0.14 0.16 -0.04 1.64 1.79 1ujnA1 LEU 260 HB3 -0.05 -0.09 0.05 -0.04 1.64 1.51 1ujnA1 LEU 260 HG 0.11 0.16 0.03 -0.04 1.64 1.90 1ujnA1 LEU 260 HD13 0.26 -0.02 -0.12 -0.04 0.93 1.01 1ujnA1 LEU 260 HD23 0.04 -0.02 -0.04 -0.04 0.89 0.82 1ujnA1 LEU 261 H -0.22 0.51 -0.14 -0.55 8.37 7.97 1ujnA1 LEU 261 HA -0.24 -0.02 0.41 -0.75 4.35 3.74 1ujnA1 LEU 261 HB2 -0.17 0.19 0.14 -0.04 1.64 1.76 1ujnA1 LEU 261 HB3 -0.23 -0.05 -0.05 -0.04 1.64 1.27 1ujnA1 LEU 261 HG -0.80 0.24 -0.00 -0.04 1.64 1.03 1ujnA1 LEU 261 HD13 -0.44 -0.02 -0.10 -0.04 0.93 0.33 1ujnA1 LEU 261 HD23 -0.62 -0.03 -0.09 -0.04 0.89 0.10 1ujnA1 GLY 262 H -0.05 0.57 -0.16 -0.55 8.43 8.24 1ujnA1 GLY 262 HA2 -0.02 -0.03 0.25 -0.51 4.01 3.70 1ujnA1 GLY 262 HA3 -0.01 0.30 0.26 -0.51 4.01 4.05 1ujnA1 ARG 263 H -0.03 0.44 -0.22 -0.55 8.46 8.11 1ujnA1 ARG 263 HA -0.01 0.16 0.33 -0.75 4.34 4.07 1ujnA1 ARG 263 HB2 -0.00 0.02 0.12 -0.04 1.90 2.00 1ujnA1 ARG 263 HB3 -0.02 0.07 0.13 -0.04 1.80 1.93 1ujnA1 ARG 263 HG2 -0.01 -0.01 -0.12 -0.04 1.67 1.49 1ujnA1 ARG 263 HG3 -0.00 0.00 -0.00 -0.04 1.67 1.63 1ujnA1 ARG 263 HD2 -0.00 -0.04 -0.02 -0.04 3.22 3.12 1ujnA1 ARG 263 HD3 0.00 -0.06 -0.00 -0.04 3.22 3.12 1ujnA1 ALA 264 H -0.06 0.50 -0.18 -0.55 8.40 8.11 1ujnA1 ALA 264 HA -0.04 -0.00 0.41 -0.75 4.34 3.96 1ujnA1 ALA 264 HB3 -0.08 0.00 0.10 -0.04 1.41 1.39 1ujnA1 LEU 265 H -0.05 0.37 -0.47 -0.55 8.37 7.68 1ujnA1 LEU 265 HA -0.03 0.07 0.68 -0.75 4.35 4.31 1ujnA1 LEU 265 HB2 -0.03 0.09 0.06 -0.04 1.64 1.72 1ujnA1 LEU 265 HB3 -0.02 -0.06 0.14 -0.04 1.64 1.66 1ujnA1 LEU 265 HG -0.07 0.13 -0.04 -0.04 1.64 1.61 1ujnA1 LEU 265 HD13 -0.03 -0.03 -0.10 -0.04 0.93 0.73 1ujnA1 LEU 265 HD23 -0.04 -0.02 -0.05 -0.04 0.89 0.74 1ujnA1 GLY 266 H -0.02 0.40 -0.52 -0.55 8.43 7.75 1ujnA1 GLY 266 HA2 -0.01 -0.01 0.31 -0.51 4.01 3.79 1ujnA1 GLY 266 HA3 -0.01 -0.01 0.49 -0.51 4.01 3.97 1ujnA1 GLY 267 H -0.01 0.55 -0.01 -0.55 8.43 8.41 1ujnA1 GLY 267 HA2 0.00 0.02 0.57 -0.51 4.01 4.09 1ujnA1 GLY 267 HA3 0.00 0.01 0.35 -0.51 4.01 3.87 1ujnA1 GLU 268 H 0.01 0.66 0.33 -0.55 8.60 9.05 1ujnA1 GLU 268 HA 0.00 0.01 0.47 -0.75 4.29 4.02 1ujnA1 GLU 268 HB2 0.01 -0.01 0.02 -0.04 2.09 2.07 1ujnA1 GLU 268 HB3 0.01 -0.08 0.11 -0.04 1.99 1.98 1ujnA1 GLU 268 HG2 0.00 -0.02 0.08 -0.04 2.34 2.37 1ujnA1 GLU 268 HG3 0.00 0.17 0.21 -0.04 2.34 2.69 1ujnA1 ASP 269 H 0.01 0.08 0.15 -0.55 8.40 8.09 1ujnA1 ASP 269 HA 0.01 0.08 0.53 -0.75 4.63 4.50 1ujnA1 ASP 269 HB2 0.01 0.06 0.14 -0.04 2.71 2.88 1ujnA1 ASP 269 HB3 0.01 -0.01 0.22 -0.04 2.70 2.88 1ujnA1 LEU 270 H 0.03 0.25 0.19 -0.55 8.37 8.29 1ujnA1 LEU 270 HA 0.05 0.19 0.86 -0.75 4.35 4.69 1ujnA1 LEU 270 HB2 0.06 0.05 0.04 -0.04 1.64 1.74 1ujnA1 LEU 270 HB3 0.08 -0.07 0.11 -0.04 1.64 1.72 1ujnA1 LEU 270 HG 0.03 0.24 -0.36 -0.04 1.64 1.51 1ujnA1 LEU 270 HD13 0.04 -0.00 -0.24 -0.04 0.93 0.69 1ujnA1 LEU 270 HD23 0.02 0.00 -0.15 -0.04 0.89 0.72 1ujnA1 LEU 271 H 0.04 0.07 -0.06 -0.55 8.37 7.87 1ujnA1 LEU 271 HA 0.07 0.09 0.47 -0.75 4.35 4.23 1ujnA1 LEU 271 HB2 0.03 0.01 0.07 -0.04 1.64 1.72 1ujnA1 LEU 271 HB3 0.03 0.02 -0.04 -0.04 1.64 1.61 1ujnA1 LEU 271 HG 0.03 0.03 -0.02 -0.04 1.64 1.64 1ujnA1 LEU 271 HD13 0.06 0.01 -0.03 -0.04 0.93 0.93 1ujnA1 LEU 271 HD23 0.03 -0.01 -0.11 -0.04 0.89 0.76 1ujnA1 PRO 272 HA 0.03 0.05 0.42 -0.51 4.44 4.43 1ujnA1 PRO 272 HB2 0.04 0.09 0.04 -0.04 2.28 2.40 1ujnA1 PRO 272 HB3 0.03 0.02 0.03 -0.04 2.02 2.06 1ujnA1 PRO 272 HG2 0.02 0.08 0.01 -0.04 2.03 2.11 1ujnA1 PRO 272 HG3 0.02 0.03 0.01 -0.04 2.03 2.05 1ujnA1 PRO 272 HD2 0.04 0.22 -0.22 -0.04 3.68 3.68 1ujnA1 PRO 272 HD3 0.03 -0.01 0.02 -0.04 3.65 3.65 1ujnA1 PRO 273 HA 0.13 0.04 0.41 -0.51 4.44 4.51 1ujnA1 PRO 273 HB2 0.26 0.10 0.00 -0.04 2.28 2.60 1ujnA1 PRO 273 HB3 0.17 0.03 0.05 -0.04 2.02 2.23 1ujnA1 PRO 273 HG2 0.06 0.08 0.03 -0.04 2.03 2.16 1ujnA1 PRO 273 HG3 0.06 0.01 0.02 -0.04 2.03 2.08 1ujnA1 PRO 273 HD2 0.08 0.26 -0.43 -0.04 3.68 3.55 1ujnA1 PRO 273 HD3 0.05 0.09 -0.01 -0.04 3.65 3.75 1ujnA1 VAL 274 H 0.14 0.36 -0.30 -0.55 8.24 7.89 1ujnA1 VAL 274 HA -0.07 0.04 0.45 -0.75 4.13 3.79 1ujnA1 VAL 274 HB 0.09 0.07 0.09 -0.04 2.12 2.33 1ujnA1 VAL 274 HG13 0.04 -0.02 -0.16 -0.04 0.97 0.79 1ujnA1 VAL 274 HG23 0.22 0.05 -0.04 -0.04 0.95 1.14 1ujnA1 ARG 275 H 0.04 0.67 -0.05 -0.55 8.46 8.57 1ujnA1 ARG 275 HA -0.00 0.04 0.43 -0.75 4.34 4.05 1ujnA1 ARG 275 HB2 0.02 0.05 0.16 -0.04 1.90 2.09 1ujnA1 ARG 275 HB3 0.01 -0.02 0.01 -0.04 1.80 1.75 1ujnA1 ARG 275 HG2 0.01 -0.04 0.01 -0.04 1.67 1.61 1ujnA1 ARG 275 HG3 0.03 0.27 -0.06 -0.04 1.67 1.87 1ujnA1 ARG 275 HD2 0.01 -0.03 -0.06 -0.04 3.22 3.10 1ujnA1 ARG 275 HD3 -0.00 0.04 -0.02 -0.04 3.22 3.19 1ujnA1 ARG 276 H 0.03 0.59 -0.11 -0.55 8.46 8.41 1ujnA1 ARG 276 HA 0.03 0.00 0.39 -0.75 4.34 4.01 1ujnA1 ARG 276 HB2 0.04 0.18 0.20 -0.04 1.90 2.28 1ujnA1 ARG 276 HB3 0.01 -0.06 -0.01 -0.04 1.80 1.69 1ujnA1 ARG 276 HG2 0.02 -0.03 0.05 -0.04 1.67 1.67 1ujnA1 ARG 276 HG3 0.03 0.05 0.03 -0.04 1.67 1.74 1ujnA1 ARG 276 HD2 -0.00 -0.05 0.01 -0.04 3.22 3.14 1ujnA1 ARG 276 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 1ujnA1 LEU 277 H -0.06 0.48 -0.18 -0.55 8.37 8.06 1ujnA1 LEU 277 HA -0.01 -0.05 0.38 -0.75 4.35 3.92 1ujnA1 LEU 277 HB2 -0.74 0.04 0.14 -0.04 1.64 1.04 1ujnA1 LEU 277 HB3 -0.34 0.18 0.20 -0.04 1.64 1.64 1ujnA1 LEU 277 HG -0.17 -0.01 -0.29 -0.04 1.64 1.13 1ujnA1 LEU 277 HD13 -0.17 -0.02 -0.02 -0.04 0.93 0.67 1ujnA1 LEU 277 HD23 -0.82 -0.01 -0.01 -0.04 0.89 0.01 1ujnA1 LEU 278 H -0.06 0.56 -0.18 -0.55 8.37 8.15 1ujnA1 LEU 278 HA -0.09 -0.02 0.44 -0.75 4.35 3.93 1ujnA1 LEU 278 HB2 -0.05 0.13 0.15 -0.04 1.64 1.84 1ujnA1 LEU 278 HB3 -0.09 -0.02 -0.00 -0.04 1.64 1.49 1ujnA1 LEU 278 HG -0.09 0.10 0.04 -0.04 1.64 1.64 1ujnA1 LEU 278 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.78 1ujnA1 LEU 278 HD23 -0.25 -0.01 -0.14 -0.04 0.89 0.45 1ujnA1 LEU 279 H 0.03 0.49 -0.12 -0.55 8.37 8.23 1ujnA1 LEU 279 HA -0.01 0.07 0.53 -0.75 4.35 4.20 1ujnA1 LEU 279 HB2 0.06 0.05 0.17 -0.04 1.64 1.88 1ujnA1 LEU 279 HB3 0.04 -0.05 0.02 -0.04 1.64 1.61 1ujnA1 LEU 279 HG 0.01 0.17 0.04 -0.04 1.64 1.81 1ujnA1 LEU 279 HD13 0.01 -0.03 -0.02 -0.04 0.93 0.85 1ujnA1 LEU 279 HD23 -0.01 -0.00 0.02 -0.04 0.89 0.85 1ujnA1 TRP 280 H 0.24 0.52 -0.05 -0.55 7.97 8.12 1ujnA1 TRP 280 HA -0.03 0.02 0.44 -0.75 4.62 4.30 1ujnA1 TRP 280 HB2 -0.03 -0.08 0.11 -0.04 3.23 3.19 1ujnA1 TRP 280 HB3 -0.06 0.11 0.15 -0.04 3.23 3.38 1ujnA1 TRP 280 HD1 -0.01 0.00 0.10 -0.04 7.22 7.27 1ujnA1 TRP 280 HE1 0.01 0.13 -0.04 -0.04 10.20 10.25 1ujnA1 TRP 280 HE3 -0.09 0.17 -0.08 -0.04 7.59 7.55 1ujnA1 TRP 280 HZ2 0.07 0.10 -0.07 -0.04 7.44 7.50 1ujnA1 TRP 280 HZ3 -0.07 -0.02 -0.12 -0.04 7.13 6.88 1ujnA1 TRP 280 HH2 -0.07 -0.12 -0.04 -0.04 7.19 6.92 1ujnA1 LEU 281 H 0.11 0.44 -0.22 -0.55 8.37 8.16 1ujnA1 LEU 281 HA -0.58 -0.03 0.37 -0.75 4.35 3.35 1ujnA1 LEU 281 HB2 0.06 0.08 0.06 -0.04 1.64 1.80 1ujnA1 LEU 281 HB3 -0.10 0.05 0.09 -0.04 1.64 1.64 1ujnA1 LEU 281 HG -0.17 0.00 -0.26 -0.04 1.64 1.17 1ujnA1 LEU 281 HD13 -0.15 -0.03 -0.14 -0.04 0.93 0.57 1ujnA1 LEU 281 HD23 -0.13 -0.03 -0.08 -0.04 0.89 0.61 1ujnA1 SER 282 H -0.10 0.45 -0.19 -0.55 8.46 8.07 1ujnA1 SER 282 HA -0.09 0.07 0.33 -0.75 4.49 4.04 1ujnA1 SER 282 HB2 -0.16 0.10 -0.09 -0.04 3.95 3.75 1ujnA1 SER 282 HB3 -0.09 -0.09 0.17 -0.04 3.93 3.87 1ujnA1 PRO 283 HA -0.10 0.02 0.39 -0.51 4.44 4.25 1ujnA1 PRO 283 HB2 -0.29 0.10 -0.05 -0.04 2.28 1.99 1ujnA1 PRO 283 HB3 -0.33 -0.09 0.04 -0.04 2.02 1.59 1ujnA1 PRO 283 HG2 -0.13 0.05 -0.06 -0.04 2.03 1.85 1ujnA1 PRO 283 HG3 -0.49 -0.04 -0.00 -0.04 2.03 1.46 1ujnA1 PRO 283 HD2 -0.12 0.18 0.19 -0.04 3.68 3.90 1ujnA1 PRO 283 HD3 -0.18 0.02 0.07 -0.04 3.65 3.52 1ujnA1 PRO 284 HA 0.01 0.13 0.52 -0.51 4.44 4.59 1ujnA1 PRO 284 HB2 0.03 0.10 0.01 -0.04 2.28 2.39 1ujnA1 PRO 284 HB3 0.01 -0.04 0.13 -0.04 2.02 2.08 1ujnA1 PRO 284 HG2 0.10 0.02 0.06 -0.04 2.03 2.17 1ujnA1 PRO 284 HG3 0.04 -0.03 0.10 -0.04 2.03 2.09 1ujnA1 PRO 284 HD2 0.01 -0.03 0.19 -0.04 3.68 3.82 1ujnA1 PRO 284 HD3 -0.01 0.10 0.19 -0.04 3.65 3.89 1ujnA1 PRO 285 HA 0.03 0.10 0.47 -0.51 4.44 4.53 1ujnA1 PRO 285 HB2 -0.01 -0.08 -0.01 -0.04 2.28 2.15 1ujnA1 PRO 285 HB3 -0.02 0.06 -0.00 -0.04 2.02 2.02 1ujnA1 PRO 285 HG2 -0.01 -0.04 0.08 -0.04 2.03 2.03 1ujnA1 PRO 285 HG3 -0.00 0.13 0.09 -0.04 2.03 2.21 1ujnA1 PRO 285 HD2 0.00 -0.00 0.19 -0.04 3.68 3.84 1ujnA1 PRO 285 HD3 0.00 0.20 0.24 -0.04 3.65 4.05 1ujnA1 LEU 286 H -0.08 0.56 0.24 -0.55 8.37 8.54 1ujnA1 LEU 286 HA -0.05 0.14 0.72 -0.75 4.35 4.41 1ujnA1 LEU 286 HB2 -0.18 -0.04 0.07 -0.04 1.64 1.45 1ujnA1 LEU 286 HB3 -0.09 0.04 0.05 -0.04 1.64 1.60 1ujnA1 LEU 286 HG -0.52 0.08 -0.00 -0.04 1.64 1.16 1ujnA1 LEU 286 HD13 -0.66 -0.04 -0.05 -0.04 0.93 0.14 1ujnA1 LEU 286 HD23 -0.15 -0.00 -0.09 -0.04 0.89 0.60 1ujnA1 PRO 287 HA -0.01 0.09 0.52 -0.51 4.44 4.52 1ujnA1 PRO 287 HB2 -0.00 0.07 0.03 -0.04 2.28 2.33 1ujnA1 PRO 287 HB3 -0.01 -0.01 0.07 -0.04 2.02 2.03 1ujnA1 PRO 287 HG2 -0.02 0.04 -0.05 -0.04 2.03 1.96 1ujnA1 PRO 287 HG3 -0.03 0.04 -0.01 -0.04 2.03 1.98 1ujnA1 PRO 287 HD2 -0.04 0.05 0.17 -0.04 3.68 3.82 1ujnA1 PRO 287 HD3 -0.03 0.16 0.15 -0.04 3.65 3.89 1ujnA1 PRO 288 HA 0.03 0.00 0.40 -0.51 4.44 4.36 1ujnA1 PRO 288 HB2 0.04 -0.02 -0.04 -0.04 2.28 2.22 1ujnA1 PRO 288 HB3 0.02 0.01 0.10 -0.04 2.02 2.10 1ujnA1 PRO 288 HG2 0.02 0.02 0.07 -0.04 2.03 2.10 1ujnA1 PRO 288 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 1ujnA1 PRO 288 HD2 0.00 0.08 0.21 -0.04 3.68 3.93 1ujnA1 PRO 288 HD3 -0.00 0.13 0.17 -0.04 3.65 3.91 1ujnA1 LEU 289 H 0.12 0.18 0.17 -0.55 8.37 8.29 1ujnA1 LEU 289 HA 0.11 0.10 0.70 -0.75 4.35 4.51 1ujnA1 LEU 289 HB2 0.34 -0.05 -0.14 -0.04 1.64 1.75 1ujnA1 LEU 289 HB3 0.12 0.12 -0.06 -0.04 1.64 1.77 1ujnA1 LEU 289 HG 0.13 0.31 -0.13 -0.04 1.64 1.91 1ujnA1 LEU 289 HD13 0.34 -0.04 0.02 -0.04 0.93 1.21 1ujnA1 LEU 289 HD23 0.28 -0.01 -0.10 -0.04 0.89 1.03 1ujnA1 ALA 290 H 0.12 0.20 0.11 -0.55 8.40 8.28 1ujnA1 ALA 290 HA 0.31 0.24 0.91 -0.75 4.34 5.04 1ujnA1 ALA 290 HB3 0.11 0.00 0.05 -0.04 1.41 1.53 1ujnA1 PHE 291 H 0.35 0.22 0.14 -0.55 8.34 8.50 1ujnA1 PHE 291 HA -0.60 0.14 0.37 -0.75 4.62 3.77 1ujnA1 PHE 291 HB2 0.10 0.07 0.13 -0.04 3.15 3.41 1ujnA1 PHE 291 HB3 0.01 -0.02 0.10 -0.04 3.06 3.11 1ujnA1 PHE 291 HD2 -0.29 0.02 -0.07 -0.04 7.28 6.89 1ujnA1 PHE 291 HE2 -0.04 0.02 -0.11 -0.04 7.38 7.21 1ujnA1 PHE 291 HZ 0.01 0.00 -0.03 -0.04 7.32 7.26 1ujnA1 GLU 292 H 0.09 0.07 -0.18 -0.55 8.60 8.04 1ujnA1 GLU 292 HA -0.12 0.11 0.44 -0.75 4.29 3.96 1ujnA1 GLU 292 HB2 0.03 0.00 0.00 -0.04 2.09 2.08 1ujnA1 GLU 292 HB3 -0.00 0.07 0.03 -0.04 1.99 2.06 1ujnA1 GLU 292 HG2 0.06 0.06 0.02 -0.04 2.34 2.44 1ujnA1 GLU 292 HG3 0.11 0.02 0.01 -0.04 2.34 2.44 1ujnA1 ASP 293 H -0.03 0.10 -0.33 -0.55 8.40 7.60 1ujnA1 ASP 293 HA -0.04 0.15 0.58 -0.75 4.63 4.57 1ujnA1 ASP 293 HB2 0.03 -0.03 0.07 -0.04 2.71 2.75 1ujnA1 ASP 293 HB3 0.05 0.08 0.14 -0.04 2.70 2.92 1ujnA1 LEU 294 H -0.24 0.17 -0.58 -0.55 8.37 7.18 1ujnA1 LEU 294 HA -0.02 0.13 0.60 -0.75 4.35 4.30 1ujnA1 LEU 294 HB2 -0.49 0.02 -0.01 -0.04 1.64 1.13 1ujnA1 LEU 294 HB3 -0.65 0.15 0.18 -0.04 1.64 1.27 1ujnA1 LEU 294 HG -0.26 -0.02 -0.27 -0.04 1.64 1.05 1ujnA1 LEU 294 HD13 -0.23 0.01 -0.07 -0.04 0.93 0.60 1ujnA1 LEU 294 HD23 -0.77 -0.02 -0.09 -0.04 0.89 -0.02 1ujnA1 LEU 295 H -0.40 0.31 0.02 -0.55 8.37 7.75 1ujnA1 LEU 295 HA -0.20 -0.04 0.30 -0.75 4.35 3.66 1ujnA1 LEU 295 HB2 -0.18 0.14 0.08 -0.04 1.64 1.64 1ujnA1 LEU 295 HB3 -0.14 -0.02 0.00 -0.04 1.64 1.44 1ujnA1 LEU 295 HG -0.57 0.16 0.15 -0.04 1.64 1.34 1ujnA1 LEU 295 HD13 -0.11 -0.01 0.04 -0.04 0.93 0.82 1ujnA1 LEU 295 HD23 -0.30 -0.02 0.04 -0.04 0.89 0.56 1ujnA1 PRO 296 HA -0.17 0.02 0.38 -0.51 4.44 4.17 1ujnA1 PRO 296 HB2 -0.57 0.08 0.01 -0.04 2.28 1.75 1ujnA1 PRO 296 HB3 -0.32 -0.01 0.04 -0.04 2.02 1.69 1ujnA1 PRO 296 HG2 -0.15 0.04 -0.00 -0.04 2.03 1.87 1ujnA1 PRO 296 HG3 -0.14 -0.02 0.01 -0.04 2.03 1.84 1ujnA1 PRO 296 HD2 -0.11 0.14 -1.01 -0.04 3.68 2.66 1ujnA1 PRO 296 HD3 -0.14 0.15 -0.10 -0.04 3.65 3.51 1ujnA1 TYR 297 H -0.06 0.44 -0.12 -0.55 8.29 8.01 1ujnA1 TYR 297 HA -0.04 0.08 0.52 -0.75 4.56 4.36 1ujnA1 TYR 297 HB2 -0.10 0.04 0.09 -0.04 3.06 3.04 1ujnA1 TYR 297 HB3 -0.08 -0.08 0.16 -0.04 2.98 2.94 1ujnA1 TYR 297 HD2 -0.11 0.05 0.11 -0.04 7.15 7.16 1ujnA1 TYR 297 HE2 -0.08 0.04 -0.03 -0.04 6.85 6.73 1ujnA1 LEU 298 H -0.04 0.35 -0.53 -0.55 8.37 7.61 1ujnA1 LEU 298 HA -0.07 0.15 0.53 -0.75 4.35 4.21 1ujnA1 LEU 298 HB2 -0.06 0.07 0.05 -0.04 1.64 1.67 1ujnA1 LEU 298 HB3 -0.04 -0.07 0.00 -0.04 1.64 1.49 1ujnA1 LEU 298 HG -0.06 0.09 -0.34 -0.04 1.64 1.29 1ujnA1 LEU 298 HD13 0.11 -0.03 -0.13 -0.04 0.93 0.83 1ujnA1 LEU 298 HD23 -0.05 0.01 -0.21 -0.04 0.89 0.59 1ujnA1 SER 308 HA 0.08 -0.03 0.22 -0.75 4.49 4.00 1ujnA1 SER 308 HB2 0.03 -0.03 0.02 -0.04 3.95 3.92 1ujnA1 SER 308 HB3 0.03 -0.07 -0.01 -0.04 3.93 3.84 1ujnA1 LEU 309 H 0.06 0.08 0.04 -0.55 8.37 8.01 1ujnA1 LEU 309 HA 0.00 0.12 0.74 -0.75 4.35 4.46 1ujnA1 LEU 309 HB2 -0.35 0.01 -0.17 -0.04 1.64 1.08 1ujnA1 LEU 309 HB3 -0.11 0.10 0.03 -0.04 1.64 1.62 1ujnA1 LEU 309 HG 0.07 -0.00 -0.52 -0.04 1.64 1.15 1ujnA1 LEU 309 HD13 0.38 -0.01 -0.08 -0.04 0.93 1.18 1ujnA1 LEU 309 HD23 0.11 -0.01 -0.01 -0.04 0.89 0.93 1ujnA1 HIS 310 H 0.03 0.20 0.14 -0.55 8.41 8.22 1ujnA1 HIS 310 HA 0.10 0.19 0.62 -0.75 4.63 4.79 1ujnA1 HIS 310 HB2 -0.03 0.00 0.03 -0.04 3.26 3.22 1ujnA1 HIS 310 HB3 0.03 -0.02 -0.18 -0.04 3.20 2.99 1ujnA1 HIS 310 HD2 0.04 0.05 -0.28 -0.04 6.97 6.73 1ujnA1 HIS 310 HE1 0.02 -0.00 -0.13 -0.04 7.75 7.60 1ujnA1 TRP 311 H 0.38 0.67 0.19 -0.55 7.97 8.66 1ujnA1 TRP 311 HA 0.09 0.14 0.96 -0.75 4.62 5.06 1ujnA1 TRP 311 HB2 0.04 0.07 -0.03 -0.04 3.23 3.27 1ujnA1 TRP 311 HB3 0.08 -0.02 -0.07 -0.04 3.23 3.18 1ujnA1 TRP 311 HD1 0.01 0.12 -0.06 -0.04 7.22 7.25 1ujnA1 TRP 311 HE1 0.06 -0.00 -0.12 -0.04 10.20 10.09 1ujnA1 TRP 311 HE3 0.17 -0.02 -0.02 -0.04 7.59 7.68 1ujnA1 TRP 311 HZ2 0.07 -0.01 -0.10 -0.04 7.44 7.36 1ujnA1 TRP 311 HZ3 0.11 -0.12 -0.09 -0.04 7.13 7.00 1ujnA1 TRP 311 HH2 -0.04 0.00 -0.14 -0.04 7.19 6.98 1ujnA1 VAL 312 H 0.27 0.09 0.12 -0.55 8.24 8.16 1ujnA1 VAL 312 HA 0.14 0.23 0.71 -0.75 4.13 4.46 1ujnA1 VAL 312 HB 0.16 -0.18 0.11 -0.04 2.12 2.17 1ujnA1 VAL 312 HG13 0.10 0.03 -0.16 -0.04 0.97 0.90 1ujnA1 VAL 312 HG23 0.09 0.00 -0.16 -0.04 0.95 0.84 1ujnA1 VAL 313 H 0.11 0.93 0.34 -0.55 8.24 9.07 1ujnA1 VAL 313 HA 0.09 0.18 0.90 -0.75 4.13 4.55 1ujnA1 VAL 313 HB 0.05 -0.02 0.07 -0.04 2.12 2.17 1ujnA1 VAL 313 HG13 -0.00 0.01 -0.33 -0.04 0.97 0.60 1ujnA1 VAL 313 HG23 0.06 0.02 -0.24 -0.04 0.95 0.75 1ujnA1 PRO 314 HA 0.05 0.11 0.67 -0.51 4.44 4.76 1ujnA1 PRO 314 HB2 0.05 0.02 -0.10 -0.04 2.28 2.21 1ujnA1 PRO 314 HB3 0.07 0.02 -0.08 -0.04 2.02 1.99 1ujnA1 PRO 314 HG2 0.06 0.03 0.05 -0.04 2.03 2.13 1ujnA1 PRO 314 HG3 0.10 -0.01 -0.10 -0.04 2.03 1.98 1ujnA1 PRO 314 HD2 0.06 0.21 0.16 -0.04 3.68 4.07 1ujnA1 PRO 314 HD3 0.10 0.17 0.08 -0.04 3.65 3.96 1ujnA1 LEU 315 H 0.03 0.51 0.42 -0.55 8.37 8.77 1ujnA1 LEU 315 HA 0.01 0.08 0.66 -0.75 4.35 4.35 1ujnA1 LEU 315 HB2 0.01 0.13 0.08 -0.04 1.64 1.83 1ujnA1 LEU 315 HB3 0.01 -0.05 0.06 -0.04 1.64 1.62 1ujnA1 LEU 315 HG 0.02 0.01 -0.06 -0.04 1.64 1.57 1ujnA1 LEU 315 HD13 0.01 -0.00 -0.09 -0.04 0.93 0.80 1ujnA1 LEU 315 HD23 0.00 0.01 -0.14 -0.04 0.89 0.72 1ujnA1 ALA 316 H 0.02 0.47 0.12 -0.55 8.40 8.46 1ujnA1 ALA 316 HA 0.01 0.07 0.37 -0.75 4.34 4.04 1ujnA1 ALA 316 HB3 0.00 0.03 -0.02 -0.04 1.41 1.38 1ujnA1 PRO 317 HA -0.01 0.15 0.50 -0.51 4.44 4.57 1ujnA1 PRO 317 HB2 -0.02 0.03 0.09 -0.04 2.28 2.34 1ujnA1 PRO 317 HB3 -0.04 0.02 0.01 -0.04 2.02 1.96 1ujnA1 PRO 317 HG2 -0.02 0.01 0.03 -0.04 2.03 2.01 1ujnA1 PRO 317 HG3 -0.02 0.04 0.01 -0.04 2.03 2.02 1ujnA1 PRO 317 HD2 -0.01 0.10 0.16 -0.04 3.68 3.89 1ujnA1 PRO 317 HD3 0.00 0.12 0.10 -0.04 3.65 3.83 1ujnA1 GLY 318 H -0.00 0.70 0.18 -0.55 8.43 8.76 1ujnA1 GLY 318 HA2 -0.01 0.25 0.02 -0.51 4.01 3.77 1ujnA1 GLY 318 HA3 -0.01 0.09 0.34 -0.51 4.01 3.93 1ujnA1 ARG 319 H 0.01 0.67 -0.52 -0.55 8.46 8.07 1ujnA1 ARG 319 HA 0.01 0.17 0.97 -0.75 4.34 4.74 1ujnA1 ARG 319 HB2 0.00 0.03 -0.16 -0.04 1.90 1.74 1ujnA1 ARG 319 HB3 0.01 -0.10 0.07 -0.04 1.80 1.74 1ujnA1 ARG 319 HG2 0.01 -0.05 -0.14 -0.04 1.67 1.45 1ujnA1 ARG 319 HG3 0.01 0.05 -0.01 -0.04 1.67 1.67 1ujnA1 ARG 319 HD2 0.00 -0.02 -0.05 -0.04 3.22 3.12 1ujnA1 ARG 319 HD3 0.00 0.01 -0.05 -0.04 3.22 3.14 1ujnA1 LEU 320 H 0.02 0.26 0.08 -0.55 8.37 8.18 1ujnA1 LEU 320 HA 0.03 0.11 1.17 -0.75 4.35 4.91 1ujnA1 LEU 320 HB2 0.04 -0.01 -0.05 -0.04 1.64 1.58 1ujnA1 LEU 320 HB3 0.06 0.03 -0.10 -0.04 1.64 1.59 1ujnA1 LEU 320 HG 0.05 -0.11 -0.14 -0.04 1.64 1.40 1ujnA1 LEU 320 HD13 0.03 0.01 -0.30 -0.04 0.93 0.62 1ujnA1 LEU 320 HD23 0.07 -0.01 -0.22 -0.04 0.89 0.69 1ujnA1 VAL 321 H 0.05 0.66 0.36 -0.55 8.24 8.76 1ujnA1 VAL 321 HA 0.05 0.17 0.89 -0.75 4.13 4.49 1ujnA1 VAL 321 HB 0.04 0.03 -0.00 -0.04 2.12 2.14 1ujnA1 VAL 321 HG13 0.03 -0.00 -0.22 -0.04 0.97 0.73 1ujnA1 VAL 321 HG23 0.04 0.01 -0.06 -0.04 0.95 0.90 1ujnA1 VAL 322 H 0.07 0.24 0.13 -0.55 8.24 8.14 1ujnA1 VAL 322 HA 0.14 0.39 0.96 -0.75 4.13 4.86 1ujnA1 VAL 322 HB 0.11 -0.00 0.06 -0.04 2.12 2.24 1ujnA1 VAL 322 HG13 0.17 -0.00 -0.27 -0.04 0.97 0.83 1ujnA1 VAL 322 HG23 0.07 -0.01 -0.28 -0.04 0.95 0.69 1ujnA1 ARG 323 H 0.15 0.48 0.26 -0.55 8.46 8.80 1ujnA1 ARG 323 HA -0.08 0.09 0.48 -0.75 4.34 4.09 1ujnA1 ARG 323 HB2 -0.02 0.10 0.11 -0.04 1.90 2.04 1ujnA1 ARG 323 HB3 0.03 0.10 -0.02 -0.04 1.80 1.87 1ujnA1 ARG 323 HG2 0.05 -0.11 -0.45 -0.04 1.67 1.12 1ujnA1 ARG 323 HG3 0.05 -0.02 -0.20 -0.04 1.67 1.45 1ujnA1 ARG 323 HD2 0.01 -0.02 -0.09 -0.04 3.22 3.08 1ujnA1 ARG 323 HD3 0.01 -0.03 -0.13 -0.04 3.22 3.03 1ujnA1 PRO 324 HA 0.09 0.19 0.67 -0.51 4.44 4.88 1ujnA1 PRO 324 HB2 -0.02 -0.03 0.01 -0.04 2.28 2.20 1ujnA1 PRO 324 HB3 -0.21 0.18 0.05 -0.04 2.02 2.00 1ujnA1 PRO 324 HG2 -0.06 -0.02 0.02 -0.04 2.03 1.92 1ujnA1 PRO 324 HG3 -0.10 0.04 0.03 -0.04 2.03 1.96 1ujnA1 PRO 324 HD2 -0.14 0.09 0.24 -0.04 3.68 3.83 1ujnA1 PRO 324 HD3 -0.74 0.15 0.12 -0.04 3.65 3.14 1ujnA1 LEU 325 H 0.16 0.21 0.14 -0.55 8.37 8.34 1ujnA1 LEU 325 HA -0.01 0.26 0.89 -0.75 4.35 4.73 1ujnA1 LEU 325 HB2 -0.18 -0.07 -0.05 -0.04 1.64 1.30 1ujnA1 LEU 325 HB3 -0.13 -0.01 -0.02 -0.04 1.64 1.43 1ujnA1 LEU 325 HG -0.00 0.04 -0.53 -0.04 1.64 1.11 1ujnA1 LEU 325 HD13 -0.48 -0.02 -0.14 -0.04 0.93 0.25 1ujnA1 LEU 325 HD23 -0.06 0.05 -0.10 -0.04 0.89 0.74 1ujnA1 PRO 326 HA 0.02 0.09 0.50 -0.51 4.44 4.54 1ujnA1 PRO 326 HB2 -0.02 -0.15 0.12 -0.04 2.28 2.18 1ujnA1 PRO 326 HB3 -0.00 0.06 0.13 -0.04 2.02 2.16 1ujnA1 PRO 326 HG2 -0.02 0.09 0.09 -0.04 2.03 2.15 1ujnA1 PRO 326 HG3 -0.00 0.10 0.07 -0.04 2.03 2.16 1ujnA1 PRO 326 HD2 -0.05 0.08 0.19 -0.04 3.68 3.86 1ujnA1 PRO 326 HD3 -0.02 0.28 0.20 -0.04 3.65 4.06 1ujnA1 GLU 327 H 0.05 0.22 0.24 -0.55 8.60 8.56 1ujnA1 GLU 327 HA 0.14 0.11 0.39 -0.75 4.29 4.18 1ujnA1 GLU 327 HB2 0.13 0.11 0.17 -0.04 2.09 2.46 1ujnA1 GLU 327 HB3 0.08 -0.02 0.13 -0.04 1.99 2.14 1ujnA1 GLU 327 HG2 0.16 -0.05 -0.17 -0.04 2.34 2.24 1ujnA1 GLU 327 HG3 0.45 0.01 0.06 -0.04 2.34 2.83 1ujnA1 GLY 328 H -0.00 0.09 -0.31 -0.55 8.43 7.66 1ujnA1 GLY 328 HA2 -0.08 0.06 0.37 -0.51 4.01 3.86 1ujnA1 GLY 328 HA3 -0.04 0.09 0.25 -0.51 4.01 3.79 1ujnA1 LEU 329 H -0.06 0.39 -0.29 -0.55 8.37 7.86 1ujnA1 LEU 329 HA -0.09 0.08 0.50 -0.75 4.35 4.08 1ujnA1 LEU 329 HB2 -0.07 -0.04 0.09 -0.04 1.64 1.58 1ujnA1 LEU 329 HB3 -0.11 0.10 0.05 -0.04 1.64 1.64 1ujnA1 LEU 329 HG -0.10 -0.00 0.01 -0.04 1.64 1.51 1ujnA1 LEU 329 HD13 -0.08 0.02 -0.04 -0.04 0.93 0.79 1ujnA1 LEU 329 HD23 -0.21 -0.01 -0.21 -0.04 0.89 0.43 1ujnA1 LEU 330 H -0.10 0.38 -0.12 -0.55 8.37 7.98 1ujnA1 LEU 330 HA -0.18 0.06 0.37 -0.75 4.35 3.85 1ujnA1 LEU 330 HB2 0.16 0.07 0.10 -0.04 1.64 1.93 1ujnA1 LEU 330 HB3 0.20 -0.02 -0.01 -0.04 1.64 1.77 1ujnA1 LEU 330 HG -0.09 0.09 -0.16 -0.04 1.64 1.43 1ujnA1 LEU 330 HD13 0.31 -0.01 -0.06 -0.04 0.93 1.13 1ujnA1 LEU 330 HD23 -0.86 -0.00 -0.09 -0.04 0.89 -0.11 1ujnA1 ARG 331 H -0.36 0.69 -0.13 -0.55 8.46 8.11 1ujnA1 ARG 331 HA -1.32 -0.02 0.41 -0.75 4.34 2.65 1ujnA1 ARG 331 HB2 -0.61 0.12 0.10 -0.04 1.90 1.47 1ujnA1 ARG 331 HB3 -0.28 0.10 0.10 -0.04 1.80 1.67 1ujnA1 ARG 331 HG2 -0.23 -0.01 -0.07 -0.04 1.67 1.32 1ujnA1 ARG 331 HG3 -0.66 -0.08 0.04 -0.04 1.67 0.93 1ujnA1 ARG 331 HD2 -0.11 0.03 -0.02 -0.04 3.22 3.08 1ujnA1 ARG 331 HD3 -0.05 -0.01 -0.02 -0.04 3.22 3.10 1ujnA1 GLU 332 H -0.16 0.45 -0.26 -0.55 8.60 8.08 1ujnA1 GLU 332 HA -0.05 -0.01 0.43 -0.75 4.29 3.90 1ujnA1 GLU 332 HB2 -0.07 0.06 0.18 -0.04 2.09 2.22 1ujnA1 GLU 332 HB3 -0.09 0.14 0.21 -0.04 1.99 2.22 1ujnA1 GLU 332 HG2 -0.05 0.03 -0.01 -0.04 2.34 2.27 1ujnA1 GLU 332 HG3 -0.04 -0.05 -0.18 -0.04 2.34 2.04 1ujnA1 ALA 333 H -0.09 0.63 -0.14 -0.55 8.40 8.26 1ujnA1 ALA 333 HA -0.03 0.02 0.40 -0.75 4.34 3.99 1ujnA1 ALA 333 HB3 -0.32 0.03 0.02 -0.04 1.41 1.10 1ujnA1 PHE 334 H 0.25 0.62 -0.19 -0.55 8.34 8.47 1ujnA1 PHE 334 HA 0.38 0.02 0.41 -0.75 4.62 4.68 1ujnA1 PHE 334 HB2 0.21 0.11 0.11 -0.04 3.15 3.54 1ujnA1 PHE 334 HB3 0.06 0.05 0.12 -0.04 3.06 3.25 1ujnA1 PHE 334 HD2 -0.20 -0.02 -0.06 -0.04 7.28 6.96 1ujnA1 PHE 334 HE2 -0.32 0.02 -0.22 -0.04 7.38 6.82 1ujnA1 PHE 334 HZ 0.09 0.04 -0.24 -0.04 7.32 7.16 1ujnA1 ALA 335 H 0.14 0.52 -0.18 -0.55 8.40 8.32 1ujnA1 ALA 335 HA 0.04 -0.01 0.44 -0.75 4.34 4.07 1ujnA1 ALA 335 HB3 0.04 0.04 0.13 -0.04 1.41 1.58 1ujnA1 ALA 336 H 0.07 0.51 -0.14 -0.55 8.40 8.30 1ujnA1 ALA 336 HA 0.02 0.01 0.46 -0.75 4.34 4.07 1ujnA1 ALA 336 HB3 0.04 0.03 0.09 -0.04 1.41 1.53 1ujnA1 TRP 337 H 0.28 0.62 -0.20 -0.55 7.97 8.13 1ujnA1 TRP 337 HA 0.02 0.00 0.37 -0.75 4.62 4.25 1ujnA1 TRP 337 HB2 0.24 0.06 0.09 -0.04 3.23 3.57 1ujnA1 TRP 337 HB3 -0.06 0.13 0.22 -0.04 3.23 3.48 1ujnA1 TRP 337 HD1 0.21 -0.05 -0.22 -0.04 7.22 7.12 1ujnA1 TRP 337 HE1 0.21 0.32 0.06 -0.04 10.20 10.74 1ujnA1 TRP 337 HE3 -0.78 0.09 -0.09 -0.04 7.59 6.77 1ujnA1 TRP 337 HZ2 -0.11 -0.02 -0.11 -0.04 7.44 7.17 1ujnA1 TRP 337 HZ3 -0.29 0.00 -0.09 -0.04 7.13 6.71 1ujnA1 TRP 337 HH2 -0.19 0.03 -0.09 -0.04 7.19 6.90 1ujnA1 ARG 338 H 0.06 0.65 -0.13 -0.55 8.46 8.49 1ujnA1 ARG 338 HA -0.40 0.02 0.36 -0.75 4.34 3.56 1ujnA1 ARG 338 HB2 -0.07 0.15 0.20 -0.04 1.90 2.14 1ujnA1 ARG 338 HB3 -0.10 -0.07 0.01 -0.04 1.80 1.59 1ujnA1 ARG 338 HG2 -0.15 -0.03 0.03 -0.04 1.67 1.49 1ujnA1 ARG 338 HG3 -0.47 0.17 0.06 -0.04 1.67 1.39 1ujnA1 ARG 338 HD2 0.01 0.01 0.03 -0.04 3.22 3.23 1ujnA1 ARG 338 HD3 -0.01 -0.04 0.03 -0.04 3.22 3.15 1ujnA1 GLU 339 H -0.05 0.50 -0.15 -0.55 8.60 8.35 1ujnA1 GLU 339 HA -0.07 -0.02 0.43 -0.75 4.29 3.87 1ujnA1 GLU 339 HB2 -0.02 0.12 0.16 -0.04 2.09 2.31 1ujnA1 GLU 339 HB3 -0.03 -0.04 0.02 -0.04 1.99 1.89 1ujnA1 GLU 339 HG2 -0.02 0.22 0.11 -0.04 2.34 2.61 1ujnA1 GLU 339 HG3 -0.01 -0.04 0.02 -0.04 2.34 2.26 1ujnA1 GLU 340 H -0.08 0.65 -0.18 -0.55 8.60 8.44 1ujnA1 GLU 340 HA -0.06 -0.01 0.37 -0.75 4.29 3.83 1ujnA1 GLU 340 HB2 -0.12 0.16 0.16 -0.04 2.09 2.25 1ujnA1 GLU 340 HB3 -0.08 -0.05 -0.04 -0.04 1.99 1.77 1ujnA1 GLU 340 HG2 -0.01 0.01 0.03 -0.04 2.34 2.33 1ujnA1 GLU 340 HG3 0.03 -0.05 -0.07 -0.04 2.34 2.21 1ujnA1 LEU 341 H -0.33 0.46 -0.31 -0.55 8.37 7.65 1ujnA1 LEU 341 HA -0.19 0.10 0.47 -0.75 4.35 3.98 1ujnA1 LEU 341 HB2 -0.52 0.09 0.04 -0.04 1.64 1.21 1ujnA1 LEU 341 HB3 -0.33 -0.08 -0.22 -0.04 1.64 0.98 1ujnA1 LEU 341 HG -1.03 0.17 -0.03 -0.04 1.64 0.71 1ujnA1 LEU 341 HD13 -1.36 -0.01 -0.11 -0.04 0.93 -0.59 1ujnA1 LEU 341 HD23 -0.12 -0.00 -0.10 -0.04 0.89 0.63 1ujnA1 LYS 342 H -0.17 0.72 0.03 -0.55 8.42 8.44 1ujnA1 LYS 342 HA -0.10 0.08 0.47 -0.75 4.32 4.02 1ujnA1 LYS 342 HB2 -0.08 0.06 0.17 -0.04 1.87 1.98 1ujnA1 LYS 342 HB3 -0.06 -0.03 0.06 -0.04 1.79 1.71 1ujnA1 LYS 342 HG2 -0.09 -0.11 0.03 -0.04 1.46 1.26 1ujnA1 LYS 342 HG3 -0.14 0.33 0.08 -0.04 1.46 1.69 1ujnA1 LYS 342 HD2 -0.06 -0.06 -0.09 -0.04 1.69 1.44 1ujnA1 LYS 342 HD3 -0.06 -0.02 -0.13 -0.04 1.68 1.43 1ujnA1 LYS 342 HE2 -0.04 0.02 -0.01 -0.04 2.99 2.92 1ujnA1 LYS 342 HE3 -0.04 -0.01 -0.00 -0.04 2.99 2.89 1ujnA1 GLY 343 H -0.08 0.63 -0.27 -0.55 8.43 8.17 1ujnA1 GLY 343 HA2 -0.04 -0.00 0.38 -0.51 4.01 3.84 1ujnA1 GLY 343 HA3 -0.05 0.03 0.31 -0.51 4.01 3.79 1ujnA1 LEU 344 H -0.07 0.14 -1.14 -0.55 8.37 6.75 1ujnA1 LEU 344 HA -0.04 0.12 0.76 -0.75 4.35 4.44 1ujnA1 LEU 344 HB2 -0.07 0.04 0.07 -0.04 1.64 1.64 1ujnA1 LEU 344 HB3 -0.04 -0.04 0.11 -0.04 1.64 1.63 1ujnA1 LEU 344 HG -0.06 0.17 -0.30 -0.04 1.64 1.41 1ujnA1 LEU 344 HD13 -0.05 -0.05 -0.05 -0.04 0.93 0.74 1ujnA1 LEU 344 HD23 -0.03 0.03 0.05 -0.04 0.89 0.90 1ujnA1 GLY 345 H -0.06 0.32 0.11 -0.55 8.43 8.26 1ujnA1 GLY 345 HA2 -0.04 0.06 0.41 -0.51 4.01 3.93 1ujnA1 GLY 345 HA3 -0.03 0.07 0.55 -0.51 4.01 4.09 1ujnA1 LEU 346 H -0.07 0.37 -0.22 -0.55 8.37 7.91 1ujnA1 LEU 346 HA -0.01 0.16 0.55 -0.75 4.35 4.29 1ujnA1 LEU 346 HB2 -0.05 -0.05 -0.03 -0.04 1.64 1.47 1ujnA1 LEU 346 HB3 0.11 -0.02 0.04 -0.04 1.64 1.73 1ujnA1 LEU 346 HG -0.03 0.04 -0.17 -0.04 1.64 1.44 1ujnA1 LEU 346 HD13 -0.00 -0.01 -0.06 -0.04 0.93 0.81 1ujnA1 LEU 346 HD23 0.01 0.04 -0.15 -0.04 0.89 0.75 1ujnA1 LEU 347 H -0.08 0.22 -0.60 -0.55 8.37 7.36 1ujnA1 LEU 347 HA -0.09 0.29 0.27 -0.75 4.35 4.06 1ujnA1 LEU 347 HB2 -0.26 0.10 -0.38 -0.04 1.64 1.05 1ujnA1 LEU 347 HB3 -0.19 -0.05 -0.20 -0.04 1.64 1.17 1ujnA1 LEU 347 HG -0.09 -0.05 -0.03 -0.04 1.64 1.43 1ujnA1 LEU 347 HD13 -0.08 0.03 -0.14 -0.04 0.93 0.69 1ujnA1 LEU 347 HD23 -0.22 0.00 -0.01 -0.04 0.89 0.62