============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. TRP 7 1.040 6.553 -50.767 20.593 -99.200 -91.000 TRP6 7 1.020 7.816 -49.462 19.077 -99.200 -91.000 PHE 19 1.000 14.779 -55.848 16.749 -99.200 -91.000 TYR 22 0.840 7.720 -56.803 18.975 -99.200 -91.000 HIS 46 0.900 6.807 -59.355 -16.129 -99.200 -91.000 HIS 47 0.900 11.796 -59.859 -11.509 -99.200 -91.000 TRP 58 1.040 -2.566 -52.713 2.950 -99.200 -91.000 TRP6 58 1.020 -3.288 -50.954 4.338 -99.200 -91.000 PHE 59 1.000 -0.008 -46.750 3.224 -99.200 -91.000 TRP 81 1.040 6.876 -46.120 -1.701 -99.200 -91.000 TRP6 81 1.020 6.127 -44.420 -0.231 -99.200 -91.000 TYR 83 0.840 11.887 -48.110 -11.732 -99.200 -91.000 TYR 84 0.840 1.890 -49.393 -7.096 -99.200 -91.000 HIS 104 0.900 23.246 -43.375 2.562 -99.200 -91.000 TYR 113 0.840 1.907 -50.087 -18.499 -99.200 -91.000 TRP 115 1.040 10.477 -48.692 -19.404 -99.200 -91.000 TRP6 115 1.020 12.065 -47.351 -20.535 -99.200 -91.000 PHE 127 1.000 15.356 -33.570 5.181 -99.200 -91.000 PHE 128 1.000 19.531 -28.267 3.854 -99.200 -91.000 TRP 165 1.040 8.875 -30.284 -1.525 -99.200 -91.000 TRP6 165 1.020 9.687 -30.866 -3.668 -99.200 -91.000 PHE 172 1.000 -1.555 -35.497 2.196 -99.200 -91.000 TYR 180 0.840 6.777 -43.476 19.805 -99.200 -91.000 HIS 195 0.900 -1.442 -28.860 3.821 -99.200 -91.000 HIS 210 0.900 3.697 -46.313 17.271 -99.200 -91.000 TYR 213 0.840 4.375 -45.110 5.366 -99.200 -91.000 TRP 214 1.040 -1.104 -36.494 6.817 -99.200 -91.000 TRP6 214 1.020 -0.118 -34.433 6.220 -99.200 -91.000 PHE 237 1.000 6.998 -55.171 23.041 -99.200 -91.000 HIS 241 0.900 -0.917 -70.189 17.661 -99.200 -91.000 TYR 246 0.840 6.505 -64.418 3.963 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r6aA1 GLU 7 HA 0.03 0.01 0.15 -0.75 4.29 3.73 1r6aA1 GLU 7 HB2 0.02 -0.07 0.12 -0.04 2.09 2.12 1r6aA1 GLU 7 HB3 0.02 0.02 0.20 -0.04 1.99 2.20 1r6aA1 GLU 7 HG2 0.01 0.00 0.05 -0.04 2.34 2.36 1r6aA1 GLU 7 HG3 0.01 0.04 0.06 -0.04 2.34 2.41 1r6aA1 THR 8 H 0.08 0.17 0.14 -0.55 8.28 8.11 1r6aA1 THR 8 HA 0.05 0.25 0.76 -0.75 4.39 4.69 1r6aA1 THR 8 HB 0.06 -0.25 0.25 -0.04 4.32 4.34 1r6aA1 THR 8 HG23 0.07 0.10 -0.21 -0.04 1.22 1.14 1r6aA1 LEU 9 H 0.04 0.22 0.20 -0.55 8.37 8.27 1r6aA1 LEU 9 HA 0.04 0.17 0.60 -0.75 4.35 4.40 1r6aA1 LEU 9 HB2 0.03 0.05 0.11 -0.04 1.64 1.80 1r6aA1 LEU 9 HB3 0.03 0.00 0.09 -0.04 1.64 1.71 1r6aA1 LEU 9 HG 0.04 0.04 0.03 -0.04 1.64 1.71 1r6aA1 LEU 9 HD13 0.03 0.02 -0.01 -0.04 0.93 0.93 1r6aA1 LEU 9 HD23 0.06 -0.01 -0.12 -0.04 0.89 0.78 1r6aA1 GLY 10 H -0.07 0.14 0.01 -0.55 8.43 7.96 1r6aA1 GLY 10 HA2 -0.10 0.19 0.54 -0.51 4.01 4.13 1r6aA1 GLY 10 HA3 -0.81 0.08 0.28 -0.51 4.01 3.06 1r6aA1 GLU 11 H -0.01 0.11 -0.60 -0.55 8.60 7.55 1r6aA1 GLU 11 HA 0.13 0.08 0.44 -0.75 4.29 4.18 1r6aA1 GLU 11 HB2 0.07 0.29 0.05 -0.04 2.09 2.46 1r6aA1 GLU 11 HB3 0.09 0.03 0.02 -0.04 1.99 2.09 1r6aA1 GLU 11 HG2 0.27 -0.02 -0.03 -0.04 2.34 2.52 1r6aA1 GLU 11 HG3 0.22 -0.14 -0.10 -0.04 2.34 2.28 1r6aA1 LYS 12 H 0.06 0.22 -0.31 -0.55 8.42 7.83 1r6aA1 LYS 12 HA 0.03 0.08 0.46 -0.75 4.32 4.13 1r6aA1 LYS 12 HB2 0.05 -0.02 0.12 -0.04 1.87 1.99 1r6aA1 LYS 12 HB3 0.10 0.19 0.15 -0.04 1.79 2.18 1r6aA1 LYS 12 HG2 0.05 0.00 -0.18 -0.04 1.46 1.29 1r6aA1 LYS 12 HG3 0.02 -0.01 0.03 -0.04 1.46 1.46 1r6aA1 LYS 12 HD2 0.09 0.03 -0.02 -0.04 1.69 1.74 1r6aA1 LYS 12 HD3 0.05 0.02 -0.04 -0.04 1.68 1.67 1r6aA1 LYS 12 HE2 0.02 -0.00 -0.00 -0.04 2.99 2.97 1r6aA1 LYS 12 HE3 0.04 -0.03 0.02 -0.04 2.99 2.98 1r6aA1 TRP 13 H 0.26 0.17 -0.28 -0.55 7.97 7.56 1r6aA1 TRP 13 HA 0.25 0.09 0.37 -0.75 4.62 4.57 1r6aA1 TRP 13 HB2 0.08 0.04 0.09 -0.04 3.23 3.40 1r6aA1 TRP 13 HB3 -0.05 0.06 0.18 -0.04 3.23 3.38 1r6aA1 TRP 13 HD1 -0.13 0.03 -0.26 -0.04 7.22 6.83 1r6aA1 TRP 13 HE1 -0.04 0.16 -0.10 -0.04 10.20 10.18 1r6aA1 TRP 13 HE3 -0.11 0.10 0.01 -0.04 7.59 7.55 1r6aA1 TRP 13 HZ2 0.15 0.46 -0.11 -0.04 7.44 7.90 1r6aA1 TRP 13 HZ3 0.32 -0.10 -0.05 -0.04 7.13 7.26 1r6aA1 TRP 13 HH2 0.21 -0.06 -0.33 -0.04 7.19 6.97 1r6aA1 LYS 14 H 0.17 0.40 -0.17 -0.55 8.42 8.26 1r6aA1 LYS 14 HA -0.81 0.08 0.37 -0.75 4.32 3.20 1r6aA1 LYS 14 HB2 0.29 0.02 0.13 -0.04 1.87 2.26 1r6aA1 LYS 14 HB3 0.08 0.04 0.14 -0.04 1.79 2.01 1r6aA1 LYS 14 HG2 0.16 -0.08 0.02 -0.04 1.46 1.52 1r6aA1 LYS 14 HG3 -0.03 0.05 -0.04 -0.04 1.46 1.39 1r6aA1 LYS 14 HD2 -0.25 0.03 0.04 -0.04 1.69 1.47 1r6aA1 LYS 14 HD3 0.42 -0.07 0.00 -0.04 1.68 2.00 1r6aA1 LYS 14 HE2 0.14 -0.04 -0.08 -0.04 2.99 2.97 1r6aA1 LYS 14 HE3 0.03 0.02 0.02 -0.04 2.99 3.01 1r6aA1 SER 15 H -0.05 0.42 -0.21 -0.55 8.46 8.07 1r6aA1 SER 15 HA -0.08 0.02 0.42 -0.75 4.49 4.10 1r6aA1 SER 15 HB2 -0.06 0.09 0.12 -0.04 3.95 4.07 1r6aA1 SER 15 HB3 -0.06 -0.04 0.05 -0.04 3.93 3.85 1r6aA1 ARG 16 H -0.15 0.48 -0.19 -0.55 8.46 8.05 1r6aA1 ARG 16 HA -0.26 -0.01 0.35 -0.75 4.34 3.66 1r6aA1 ARG 16 HB2 -0.27 0.03 0.12 -0.04 1.90 1.75 1r6aA1 ARG 16 HB3 -0.49 0.12 0.12 -0.04 1.80 1.51 1r6aA1 ARG 16 HG2 -1.29 0.03 -0.13 -0.04 1.67 0.23 1r6aA1 ARG 16 HG3 -0.49 -0.06 0.03 -0.04 1.67 1.11 1r6aA1 ARG 16 HD2 -0.36 -0.05 -0.02 -0.04 3.22 2.76 1r6aA1 ARG 16 HD3 -0.96 0.03 -0.02 -0.04 3.22 2.23 1r6aA1 LEU 17 H -0.35 0.65 -0.16 -0.55 8.37 7.96 1r6aA1 LEU 17 HA -0.07 -0.01 0.34 -0.75 4.35 3.85 1r6aA1 LEU 17 HB2 -0.75 0.04 0.06 -0.04 1.64 0.95 1r6aA1 LEU 17 HB3 -0.54 0.09 0.22 -0.04 1.64 1.36 1r6aA1 LEU 17 HG 0.03 -0.02 -0.26 -0.04 1.64 1.35 1r6aA1 LEU 17 HD13 0.37 -0.01 -0.03 -0.04 0.93 1.22 1r6aA1 LEU 17 HD23 -0.24 -0.00 -0.03 -0.04 0.89 0.57 1r6aA1 ASN 18 H -0.18 0.72 0.02 -0.55 8.53 8.55 1r6aA1 ASN 18 HA -0.10 -0.04 0.40 -0.75 4.76 4.27 1r6aA1 ASN 18 HB2 -0.09 0.08 0.18 -0.04 2.88 3.01 1r6aA1 ASN 18 HB3 -0.07 -0.09 0.05 -0.04 2.79 2.63 1r6aA1 ASN 18 HD21 -0.03 0.12 0.08 -0.04 7.03 7.16 1r6aA1 ASN 18 HD22 -0.05 -0.11 -0.03 -0.04 7.74 7.51 1r6aA1 ALA 19 H -0.13 0.57 -0.31 -0.55 8.40 7.99 1r6aA1 ALA 19 HA -0.07 -0.03 0.46 -0.75 4.34 3.94 1r6aA1 ALA 19 HB3 -0.12 -0.02 0.11 -0.04 1.41 1.35 1r6aA1 LEU 20 H -0.06 0.52 -0.48 -0.55 8.37 7.81 1r6aA1 LEU 20 HA -0.05 -0.04 0.51 -0.75 4.35 4.02 1r6aA1 LEU 20 HB2 0.09 0.45 0.19 -0.04 1.64 2.33 1r6aA1 LEU 20 HB3 0.15 -0.10 -0.04 -0.04 1.64 1.61 1r6aA1 LEU 20 HG 0.00 -0.15 -0.02 -0.04 1.64 1.43 1r6aA1 LEU 20 HD13 -0.24 0.07 -0.07 -0.04 0.93 0.65 1r6aA1 LEU 20 HD23 0.06 -0.01 -0.06 -0.04 0.89 0.84 1r6aA1 GLY 21 H 0.02 0.04 0.21 -0.55 8.43 8.15 1r6aA1 GLY 21 HA2 0.00 0.20 0.63 -0.51 4.01 4.33 1r6aA1 GLY 21 HA3 0.02 -0.05 0.40 -0.51 4.01 3.87 1r6aA1 LYS 22 H 0.01 0.18 0.18 -0.55 8.42 8.24 1r6aA1 LYS 22 HA 0.05 0.16 0.35 -0.75 4.32 4.13 1r6aA1 LYS 22 HB2 0.02 -0.06 0.16 -0.04 1.87 1.95 1r6aA1 LYS 22 HB3 0.04 0.03 0.03 -0.04 1.79 1.84 1r6aA1 LYS 22 HG2 -0.04 0.08 0.08 -0.04 1.46 1.54 1r6aA1 LYS 22 HG3 -0.01 0.01 0.12 -0.04 1.46 1.53 1r6aA1 LYS 22 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.68 1r6aA1 LYS 22 HD3 -0.00 -0.00 0.03 -0.04 1.68 1.66 1r6aA1 LYS 22 HE2 -0.03 0.01 0.04 -0.04 2.99 2.97 1r6aA1 LYS 22 HE3 -0.03 -0.01 0.02 -0.04 2.99 2.94 1r6aA1 SER 23 H 0.05 0.05 -0.15 -0.55 8.46 7.87 1r6aA1 SER 23 HA 0.08 0.10 0.45 -0.75 4.49 4.37 1r6aA1 SER 23 HB2 0.04 0.00 0.09 -0.04 3.95 4.04 1r6aA1 SER 23 HB3 0.04 -0.03 0.07 -0.04 3.93 3.97 1r6aA1 GLU 24 H 0.07 -0.01 -0.16 -0.55 8.60 7.96 1r6aA1 GLU 24 HA 0.07 0.06 0.39 -0.75 4.29 4.05 1r6aA1 GLU 24 HB2 0.07 0.01 0.20 -0.04 2.09 2.33 1r6aA1 GLU 24 HB3 0.06 0.12 0.07 -0.04 1.99 2.19 1r6aA1 GLU 24 HG2 0.03 0.08 0.08 -0.04 2.34 2.49 1r6aA1 GLU 24 HG3 0.03 -0.11 0.11 -0.04 2.34 2.33 1r6aA1 PHE 25 H 0.24 0.69 -0.28 -0.55 8.34 8.44 1r6aA1 PHE 25 HA 0.14 0.04 0.33 -0.75 4.62 4.38 1r6aA1 PHE 25 HB2 0.04 0.10 -0.05 -0.04 3.15 3.20 1r6aA1 PHE 25 HB3 0.05 0.13 0.10 -0.04 3.06 3.30 1r6aA1 PHE 25 HD2 0.06 0.06 -0.09 -0.04 7.28 7.27 1r6aA1 PHE 25 HE2 0.07 -0.01 -0.05 -0.04 7.38 7.35 1r6aA1 PHE 25 HZ 0.08 -0.02 -0.03 -0.04 7.32 7.31 1r6aA1 GLN 26 H 0.21 0.41 -0.08 -0.55 8.47 8.47 1r6aA1 GLN 26 HA -0.06 0.00 0.43 -0.75 4.36 3.98 1r6aA1 GLN 26 HB2 0.08 0.07 0.15 -0.04 2.15 2.41 1r6aA1 GLN 26 HB3 0.05 -0.03 -0.01 -0.04 2.02 1.99 1r6aA1 GLN 26 HG2 0.23 0.14 0.10 -0.04 2.40 2.83 1r6aA1 GLN 26 HG3 0.11 -0.05 0.03 -0.04 2.39 2.44 1r6aA1 GLN 26 HE21 0.26 -0.02 -0.02 -0.04 6.97 7.15 1r6aA1 GLN 26 HE22 0.32 0.02 -0.01 -0.04 7.69 7.98 1r6aA1 ILE 27 H 0.05 0.40 -0.18 -0.55 8.25 7.98 1r6aA1 ILE 27 HA 0.01 -0.01 0.36 -0.75 4.18 3.79 1r6aA1 ILE 27 HB 0.07 0.17 0.20 -0.04 1.89 2.28 1r6aA1 ILE 27 HG12 0.03 -0.05 0.03 -0.04 1.49 1.46 1r6aA1 ILE 27 HG13 0.04 0.06 0.06 -0.04 1.21 1.33 1r6aA1 ILE 27 HG23 0.06 -0.00 -0.13 -0.04 0.93 0.81 1r6aA1 ILE 27 HD13 0.04 -0.03 -0.02 -0.04 0.88 0.83 1r6aA1 TYR 28 H 0.12 0.56 -0.04 -0.55 8.29 8.38 1r6aA1 TYR 28 HA -0.02 0.09 0.43 -0.75 4.56 4.30 1r6aA1 TYR 28 HB2 0.07 0.00 0.10 -0.04 3.06 3.19 1r6aA1 TYR 28 HB3 -0.08 0.03 0.15 -0.04 2.98 3.03 1r6aA1 TYR 28 HD2 -0.03 0.05 -0.09 -0.04 7.15 7.04 1r6aA1 TYR 28 HE2 -0.10 0.02 -0.39 -0.04 6.85 6.34 1r6aA1 LYS 29 H -0.27 0.70 -0.05 -0.55 8.42 8.24 1r6aA1 LYS 29 HA -0.39 -0.14 0.31 -0.75 4.32 3.34 1r6aA1 LYS 29 HB2 -0.73 0.05 0.11 -0.04 1.87 1.26 1r6aA1 LYS 29 HB3 -0.26 0.18 0.12 -0.04 1.79 1.78 1r6aA1 LYS 29 HG2 -0.12 0.03 -0.10 -0.04 1.46 1.23 1r6aA1 LYS 29 HG3 -0.14 -0.24 0.09 -0.04 1.46 1.14 1r6aA1 LYS 29 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.63 1r6aA1 LYS 29 HD3 -0.03 0.04 -0.01 -0.04 1.68 1.64 1r6aA1 LYS 29 HE2 0.01 0.01 -0.02 -0.04 2.99 2.96 1r6aA1 LYS 29 HE3 0.05 -0.07 -0.00 -0.04 2.99 2.93 1r6aA1 LYS 30 H -0.15 0.39 -0.61 -0.55 8.42 7.50 1r6aA1 LYS 30 HA -0.15 0.15 1.02 -0.75 4.32 4.59 1r6aA1 LYS 30 HB2 -0.05 0.08 0.05 -0.04 1.87 1.91 1r6aA1 LYS 30 HB3 -0.06 -0.10 0.13 -0.04 1.79 1.72 1r6aA1 LYS 30 HG2 -0.09 0.05 -0.35 -0.04 1.46 1.03 1r6aA1 LYS 30 HG3 -0.06 0.07 -0.11 -0.04 1.46 1.32 1r6aA1 LYS 30 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.59 1r6aA1 LYS 30 HD3 -0.05 -0.01 -0.03 -0.04 1.68 1.55 1r6aA1 LYS 30 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.89 1r6aA1 LYS 30 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 1r6aA1 SER 31 H -0.23 0.67 0.03 -0.55 8.46 8.39 1r6aA1 SER 31 HA -0.05 0.22 0.58 -0.75 4.49 4.49 1r6aA1 SER 31 HB2 -0.14 0.06 0.23 -0.04 3.95 4.06 1r6aA1 SER 31 HB3 -0.02 -0.04 0.02 -0.04 3.93 3.85 1r6aA1 GLY 32 H -0.03 0.39 -0.00 -0.55 8.43 8.24 1r6aA1 GLY 32 HA2 -0.03 0.09 0.39 -0.51 4.01 3.95 1r6aA1 GLY 32 HA3 -0.04 -0.03 0.37 -0.51 4.01 3.80 1r6aA1 ILE 33 H -0.11 0.17 -0.47 -0.55 8.25 7.29 1r6aA1 ILE 33 HA -0.13 0.19 0.73 -0.75 4.18 4.21 1r6aA1 ILE 33 HB -0.16 0.19 0.16 -0.04 1.89 2.04 1r6aA1 ILE 33 HG12 -0.13 0.06 -0.11 -0.04 1.49 1.26 1r6aA1 ILE 33 HG13 -0.17 -0.07 -0.53 -0.04 1.21 0.40 1r6aA1 ILE 33 HG23 -0.18 -0.02 -0.18 -0.04 0.93 0.51 1r6aA1 ILE 33 HD13 -0.14 0.02 0.00 -0.04 0.88 0.72 1r6aA1 GLN 34 H -0.18 0.60 0.24 -0.55 8.47 8.59 1r6aA1 GLN 34 HA -0.15 0.17 0.89 -0.75 4.36 4.52 1r6aA1 GLN 34 HB2 -0.18 0.04 -0.08 -0.04 2.15 1.89 1r6aA1 GLN 34 HB3 -0.19 -0.12 -0.23 -0.04 2.02 1.44 1r6aA1 GLN 34 HG2 -0.08 0.02 -0.09 -0.04 2.40 2.21 1r6aA1 GLN 34 HG3 -0.07 0.02 -0.04 -0.04 2.39 2.26 1r6aA1 GLN 34 HE21 0.13 -0.01 -0.07 -0.04 6.97 6.97 1r6aA1 GLN 34 HE22 0.01 0.00 -0.12 -0.04 7.69 7.54 1r6aA1 GLU 35 H -0.31 0.92 0.34 -0.55 8.60 9.00 1r6aA1 GLU 35 HA -0.30 0.19 0.90 -0.75 4.29 4.33 1r6aA1 GLU 35 HB2 -1.42 0.04 -0.19 -0.04 2.09 0.48 1r6aA1 GLU 35 HB3 -1.32 -0.08 -0.11 -0.04 1.99 0.44 1r6aA1 GLU 35 HG2 -0.34 0.09 -0.35 -0.04 2.34 1.70 1r6aA1 GLU 35 HG3 -0.49 -0.03 -0.12 -0.04 2.34 1.65 1r6aA1 VAL 36 H -0.17 0.18 0.16 -0.55 8.24 7.86 1r6aA1 VAL 36 HA -0.01 0.31 0.87 -0.75 4.13 4.55 1r6aA1 VAL 36 HB -0.01 -0.07 0.11 -0.04 2.12 2.11 1r6aA1 VAL 36 HG13 0.03 -0.00 -0.26 -0.04 0.97 0.70 1r6aA1 VAL 36 HG23 -0.04 0.03 -0.12 -0.04 0.95 0.78 1r6aA1 ASP 37 H 0.14 0.83 0.17 -0.55 8.40 8.99 1r6aA1 ASP 37 HA 0.27 0.04 0.53 -0.75 4.63 4.71 1r6aA1 ASP 37 HB2 0.17 0.05 -0.03 -0.04 2.71 2.86 1r6aA1 ASP 37 HB3 0.10 0.02 0.09 -0.04 2.70 2.87 1r6aA1 ARG 38 H 0.12 0.33 0.24 -0.55 8.46 8.60 1r6aA1 ARG 38 HA 0.05 0.18 0.82 -0.75 4.34 4.64 1r6aA1 ARG 38 HB2 0.05 0.08 0.05 -0.04 1.90 2.04 1r6aA1 ARG 38 HB3 0.04 -0.03 0.05 -0.04 1.80 1.81 1r6aA1 ARG 38 HG2 0.05 -0.03 -0.30 -0.04 1.67 1.35 1r6aA1 ARG 38 HG3 0.05 0.15 -0.04 -0.04 1.67 1.79 1r6aA1 ARG 38 HD2 0.04 -0.08 -0.15 -0.04 3.22 2.98 1r6aA1 ARG 38 HD3 0.04 0.01 -0.11 -0.04 3.22 3.13 1r6aA1 THR 39 H 0.04 0.13 -0.03 -0.55 8.28 7.87 1r6aA1 THR 39 HA 0.01 0.09 0.35 -0.75 4.39 4.08 1r6aA1 THR 39 HB -0.00 -0.07 0.11 -0.04 4.32 4.31 1r6aA1 THR 39 HG23 -0.01 0.03 -0.11 -0.04 1.22 1.09 1r6aA1 LEU 40 H 0.01 0.14 -0.09 -0.55 8.37 7.89 1r6aA1 LEU 40 HA -0.02 0.09 0.41 -0.75 4.35 4.07 1r6aA1 LEU 40 HB2 0.02 0.02 0.02 -0.04 1.64 1.66 1r6aA1 LEU 40 HB3 0.02 0.06 0.01 -0.04 1.64 1.69 1r6aA1 LEU 40 HG 0.00 -0.06 0.04 -0.04 1.64 1.58 1r6aA1 LEU 40 HD13 0.01 0.02 -0.01 -0.04 0.93 0.91 1r6aA1 LEU 40 HD23 -0.00 0.01 -0.03 -0.04 0.89 0.82 1r6aA1 ALA 41 H 0.00 0.13 -0.33 -0.55 8.40 7.66 1r6aA1 ALA 41 HA -0.19 0.06 0.42 -0.75 4.34 3.88 1r6aA1 ALA 41 HB3 0.05 0.03 0.10 -0.04 1.41 1.55 1r6aA1 LYS 42 H -0.04 0.55 -0.07 -0.55 8.42 8.31 1r6aA1 LYS 42 HA -0.06 0.07 0.45 -0.75 4.32 4.03 1r6aA1 LYS 42 HB2 -0.02 0.13 0.14 -0.04 1.87 2.08 1r6aA1 LYS 42 HB3 -0.02 -0.01 0.02 -0.04 1.79 1.73 1r6aA1 LYS 42 HG2 0.00 0.00 -0.01 -0.04 1.46 1.41 1r6aA1 LYS 42 HG3 0.00 0.03 0.01 -0.04 1.46 1.46 1r6aA1 LYS 42 HD2 0.02 -0.08 -0.08 -0.04 1.69 1.51 1r6aA1 LYS 42 HD3 0.01 -0.00 -0.10 -0.04 1.68 1.55 1r6aA1 LYS 42 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 1r6aA1 LYS 42 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.94 1r6aA1 GLU 43 H -0.06 0.43 -0.05 -0.55 8.60 8.38 1r6aA1 GLU 43 HA -0.04 0.04 0.39 -0.75 4.29 3.93 1r6aA1 GLU 43 HB2 -0.04 0.05 0.12 -0.04 2.09 2.18 1r6aA1 GLU 43 HB3 -0.03 0.01 0.00 -0.04 1.99 1.93 1r6aA1 GLU 43 HG2 -0.02 0.09 0.04 -0.04 2.34 2.40 1r6aA1 GLU 43 HG3 -0.02 -0.02 -0.01 -0.04 2.34 2.25 1r6aA1 GLY 44 H -0.21 0.43 -0.34 -0.55 8.43 7.77 1r6aA1 GLY 44 HA2 -0.04 0.05 0.45 -0.51 4.01 3.95 1r6aA1 GLY 44 HA3 -0.28 0.04 0.30 -0.51 4.01 3.56 1r6aA1 ILE 45 H -0.25 0.40 -0.18 -0.55 8.25 7.67 1r6aA1 ILE 45 HA -0.03 0.21 0.48 -0.75 4.18 4.09 1r6aA1 ILE 45 HB -0.08 0.04 0.23 -0.04 1.89 2.04 1r6aA1 ILE 45 HG12 0.02 0.08 -0.07 -0.04 1.49 1.48 1r6aA1 ILE 45 HG13 -0.18 -0.00 -0.01 -0.04 1.21 0.97 1r6aA1 ILE 45 HG23 -0.01 0.00 -0.15 -0.04 0.93 0.73 1r6aA1 ILE 45 HD13 0.02 -0.04 -0.18 -0.04 0.88 0.63 1r6aA1 LYS 46 H -0.06 0.68 0.04 -0.55 8.42 8.54 1r6aA1 LYS 46 HA -0.01 0.00 0.37 -0.75 4.32 3.93 1r6aA1 LYS 46 HB2 -0.02 -0.02 0.11 -0.04 1.87 1.90 1r6aA1 LYS 46 HB3 -0.03 0.10 0.12 -0.04 1.79 1.93 1r6aA1 LYS 46 HG2 -0.01 0.02 -0.11 -0.04 1.46 1.32 1r6aA1 LYS 46 HG3 -0.01 -0.03 0.07 -0.04 1.46 1.45 1r6aA1 LYS 46 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.59 1r6aA1 LYS 46 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 1r6aA1 LYS 46 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.94 1r6aA1 LYS 46 HE3 -0.00 -0.00 0.00 -0.04 2.99 2.94 1r6aA1 ARG 47 H -0.03 0.15 -0.94 -0.55 8.46 7.08 1r6aA1 ARG 47 HA -0.01 0.05 0.52 -0.75 4.34 4.15 1r6aA1 ARG 47 HB2 -0.01 0.13 0.13 -0.04 1.90 2.10 1r6aA1 ARG 47 HB3 -0.00 0.09 0.14 -0.04 1.80 1.99 1r6aA1 ARG 47 HG2 0.01 -0.02 0.14 -0.04 1.67 1.76 1r6aA1 ARG 47 HG3 0.00 -0.04 0.09 -0.04 1.67 1.68 1r6aA1 ARG 47 HD2 0.02 -0.02 0.03 -0.04 3.22 3.21 1r6aA1 ARG 47 HD3 0.01 -0.05 0.02 -0.04 3.22 3.16 1r6aA1 GLY 48 H -0.01 0.81 -0.32 -0.55 8.43 8.37 1r6aA1 GLY 48 HA2 -0.01 0.01 0.31 -0.51 4.01 3.82 1r6aA1 GLY 48 HA3 -0.01 0.06 0.68 -0.51 4.01 4.24 1r6aA1 GLU 49 H 0.03 0.45 -0.05 -0.55 8.60 8.48 1r6aA1 GLU 49 HA 0.02 -0.04 0.43 -0.75 4.29 3.96 1r6aA1 GLU 49 HB2 0.20 0.08 -0.09 -0.04 2.09 2.24 1r6aA1 GLU 49 HB3 0.20 -0.10 0.02 -0.04 1.99 2.08 1r6aA1 GLU 49 HG2 0.07 -0.06 0.04 -0.04 2.34 2.35 1r6aA1 GLU 49 HG3 0.06 0.08 -0.01 -0.04 2.34 2.42 1r6aA1 THR 50 H -0.04 0.02 0.23 -0.55 8.28 7.93 1r6aA1 THR 50 HA -0.06 0.31 0.96 -0.75 4.39 4.84 1r6aA1 THR 50 HB -0.21 -0.22 0.21 -0.04 4.32 4.06 1r6aA1 THR 50 HG23 -0.10 0.09 -0.13 -0.04 1.22 1.05 1r6aA1 ASP 51 H -0.11 0.03 0.12 -0.55 8.40 7.89 1r6aA1 ASP 51 HA -0.23 0.24 0.77 -0.75 4.63 4.65 1r6aA1 ASP 51 HB2 -0.23 -0.05 0.08 -0.04 2.71 2.47 1r6aA1 ASP 51 HB3 -0.62 0.03 -0.02 -0.04 2.70 2.04 1r6aA1 HIS 52 H -0.27 0.75 0.18 -0.55 8.41 8.52 1r6aA1 HIS 52 HA -0.05 -0.08 0.40 -0.75 4.63 4.14 1r6aA1 HIS 52 HB2 -0.46 0.23 0.19 -0.04 3.26 3.19 1r6aA1 HIS 52 HB3 -0.14 -0.07 0.01 -0.04 3.20 2.95 1r6aA1 HIS 52 HD2 -0.14 0.05 -0.18 -0.04 6.97 6.67 1r6aA1 HIS 52 HE1 -0.02 -0.01 -0.08 -0.04 7.75 7.59 1r6aA1 HIS 53 H -0.41 0.46 -0.30 -0.55 8.41 7.61 1r6aA1 HIS 53 HA 0.07 -0.00 0.35 -0.75 4.63 4.29 1r6aA1 HIS 53 HB2 -0.00 0.05 -0.20 -0.04 3.26 3.08 1r6aA1 HIS 53 HB3 0.03 0.05 -0.04 -0.04 3.20 3.20 1r6aA1 HIS 53 HD2 0.00 0.06 -0.29 -0.04 6.97 6.70 1r6aA1 HIS 53 HE1 0.04 -0.04 -0.04 -0.04 7.75 7.66 1r6aA1 ALA 54 H 0.16 0.10 0.16 -0.55 8.40 8.27 1r6aA1 ALA 54 HA 0.13 0.14 0.64 -0.75 4.34 4.50 1r6aA1 ALA 54 HB3 0.11 -0.02 0.12 -0.04 1.41 1.58 1r6aA1 VAL 55 H 0.16 0.15 0.03 -0.55 8.24 8.03 1r6aA1 VAL 55 HA 0.07 0.22 0.37 -0.75 4.13 4.04 1r6aA1 VAL 55 HB 0.12 0.00 0.01 -0.04 2.12 2.21 1r6aA1 VAL 55 HG13 0.10 0.08 -0.08 -0.04 0.97 1.03 1r6aA1 VAL 55 HG23 0.24 -0.01 -0.44 -0.04 0.95 0.69 1r6aA1 SER 56 H 0.11 0.16 -0.31 -0.55 8.46 7.87 1r6aA1 SER 56 HA 0.06 0.24 0.43 -0.75 4.49 4.47 1r6aA1 SER 56 HB2 0.06 0.02 0.15 -0.04 3.95 4.14 1r6aA1 SER 56 HB3 0.07 0.24 -0.18 -0.04 3.93 4.02 1r6aA1 ARG 57 H 0.06 0.28 0.12 -0.55 8.46 8.36 1r6aA1 ARG 57 HA 0.05 0.13 0.53 -0.75 4.34 4.29 1r6aA1 ARG 57 HB2 0.01 0.05 0.14 -0.04 1.90 2.07 1r6aA1 ARG 57 HB3 0.03 0.05 0.11 -0.04 1.80 1.94 1r6aA1 ARG 57 HG2 0.04 -0.05 0.04 -0.04 1.67 1.66 1r6aA1 ARG 57 HG3 0.04 0.00 -0.23 -0.04 1.67 1.45 1r6aA1 ARG 57 HD2 0.01 0.08 -0.01 -0.04 3.22 3.26 1r6aA1 ARG 57 HD3 -0.01 0.04 0.03 -0.04 3.22 3.24 1r6aA1 GLY 58 H 0.12 0.01 -0.52 -0.55 8.43 7.49 1r6aA1 GLY 58 HA2 0.27 0.17 0.28 -0.51 4.01 4.22 1r6aA1 GLY 58 HA3 0.27 0.01 0.17 -0.51 4.01 3.95 1r6aA1 SER 59 H 0.15 0.20 -0.31 -0.55 8.46 7.95 1r6aA1 SER 59 HA 0.05 0.16 0.22 -0.75 4.49 4.17 1r6aA1 SER 59 HB2 0.08 -0.03 0.08 -0.04 3.95 4.03 1r6aA1 SER 59 HB3 0.08 0.11 -0.04 -0.04 3.93 4.04 1r6aA1 ALA 60 H 0.00 0.11 -0.19 -0.55 8.40 7.78 1r6aA1 ALA 60 HA -0.11 0.08 0.33 -0.75 4.34 3.88 1r6aA1 ALA 60 HB3 -0.02 0.04 0.04 -0.04 1.41 1.43 1r6aA1 LYS 61 H -0.00 0.24 -0.44 -0.55 8.42 7.65 1r6aA1 LYS 61 HA -0.15 0.05 0.31 -0.75 4.32 3.78 1r6aA1 LYS 61 HB2 0.06 0.06 0.02 -0.04 1.87 1.97 1r6aA1 LYS 61 HB3 0.22 0.06 0.04 -0.04 1.79 2.08 1r6aA1 LYS 61 HG2 -0.05 0.01 -0.18 -0.04 1.46 1.20 1r6aA1 LYS 61 HG3 -0.14 -0.02 -0.07 -0.04 1.46 1.19 1r6aA1 LYS 61 HD2 0.08 0.01 -0.14 -0.04 1.69 1.60 1r6aA1 LYS 61 HD3 0.27 -0.05 -0.11 -0.04 1.68 1.75 1r6aA1 LYS 61 HE2 0.20 0.00 -0.12 -0.04 2.99 3.02 1r6aA1 LYS 61 HE3 0.03 0.01 -0.16 -0.04 2.99 2.83 1r6aA1 LEU 62 H -0.19 0.57 -0.13 -0.55 8.37 8.08 1r6aA1 LEU 62 HA -0.35 0.02 0.36 -0.75 4.35 3.63 1r6aA1 LEU 62 HB2 -0.79 0.04 0.07 -0.04 1.64 0.92 1r6aA1 LEU 62 HB3 -0.53 0.07 -0.03 -0.04 1.64 1.11 1r6aA1 LEU 62 HG -2.23 -0.06 -0.07 -0.04 1.64 -0.76 1r6aA1 LEU 62 HD13 -0.07 -0.01 -0.08 -0.04 0.93 0.73 1r6aA1 LEU 62 HD23 -0.37 0.00 -0.06 -0.04 0.89 0.42 1r6aA1 ARG 63 H -0.50 0.60 -0.17 -0.55 8.46 7.83 1r6aA1 ARG 63 HA -0.30 -0.01 0.27 -0.75 4.34 3.55 1r6aA1 ARG 63 HB2 -0.57 -0.01 0.03 -0.04 1.90 1.30 1r6aA1 ARG 63 HB3 -0.19 0.17 0.10 -0.04 1.80 1.84 1r6aA1 ARG 63 HG2 -0.05 0.03 -0.28 -0.04 1.67 1.33 1r6aA1 ARG 63 HG3 0.02 -0.02 -0.02 -0.04 1.67 1.61 1r6aA1 ARG 63 HD2 0.02 0.02 -0.06 -0.04 3.22 3.15 1r6aA1 ARG 63 HD3 0.01 -0.06 -0.06 -0.04 3.22 3.06 1r6aA1 TRP 64 H -0.03 0.40 -0.38 -0.55 7.97 7.42 1r6aA1 TRP 64 HA -0.17 0.02 0.27 -0.75 4.62 3.98 1r6aA1 TRP 64 HB2 -0.28 0.02 0.07 -0.04 3.23 3.00 1r6aA1 TRP 64 HB3 -0.57 0.09 0.05 -0.04 3.23 2.76 1r6aA1 TRP 64 HD1 -0.15 -0.01 -0.03 -0.04 7.22 6.99 1r6aA1 TRP 64 HE1 -0.11 0.01 -0.02 -0.04 10.20 10.04 1r6aA1 TRP 64 HE3 -1.00 0.00 -0.33 -0.04 7.59 6.22 1r6aA1 TRP 64 HZ2 -0.07 -0.00 0.01 -0.04 7.44 7.34 1r6aA1 TRP 64 HZ3 0.08 -0.02 -0.14 -0.04 7.13 7.01 1r6aA1 TRP 64 HH2 -0.00 0.02 0.00 -0.04 7.19 7.17 1r6aA1 PHE 65 H -0.04 0.30 -0.20 -0.55 8.34 7.85 1r6aA1 PHE 65 HA -0.02 0.07 0.39 -0.75 4.62 4.31 1r6aA1 PHE 65 HB2 -0.14 0.09 0.09 -0.04 3.15 3.15 1r6aA1 PHE 65 HB3 -0.06 -0.07 -0.11 -0.04 3.06 2.78 1r6aA1 PHE 65 HD2 -0.02 0.00 -0.06 -0.04 7.28 7.16 1r6aA1 PHE 65 HE2 -0.31 -0.02 -0.20 -0.04 7.38 6.81 1r6aA1 PHE 65 HZ -0.12 -0.04 -0.12 -0.04 7.32 7.00 1r6aA1 VAL 66 H 0.04 0.54 -0.06 -0.55 8.24 8.21 1r6aA1 VAL 66 HA -0.01 0.15 0.52 -0.75 4.13 4.03 1r6aA1 VAL 66 HB 0.14 0.02 0.07 -0.04 2.12 2.30 1r6aA1 VAL 66 HG13 0.04 0.01 -0.09 -0.04 0.97 0.89 1r6aA1 VAL 66 HG23 0.08 0.04 -0.05 -0.04 0.95 0.97 1r6aA1 GLU 67 H -0.08 0.87 -0.01 -0.55 8.60 8.85 1r6aA1 GLU 67 HA -0.06 0.03 0.46 -0.75 4.29 3.96 1r6aA1 GLU 67 HB2 -0.08 -0.05 0.15 -0.04 2.09 2.06 1r6aA1 GLU 67 HB3 -0.04 -0.06 0.08 -0.04 1.99 1.93 1r6aA1 GLU 67 HG2 -0.21 0.24 -0.00 -0.04 2.34 2.32 1r6aA1 GLU 67 HG3 -0.26 -0.00 -0.14 -0.04 2.34 1.90 1r6aA1 ARG 68 H -0.16 0.17 -1.09 -0.55 8.46 6.84 1r6aA1 ARG 68 HA -0.19 0.14 0.83 -0.75 4.34 4.37 1r6aA1 ARG 68 HB2 -0.35 0.10 0.08 -0.04 1.90 1.69 1r6aA1 ARG 68 HB3 -0.29 -0.06 0.17 -0.04 1.80 1.57 1r6aA1 ARG 68 HG2 -0.45 -0.04 -0.03 -0.04 1.67 1.10 1r6aA1 ARG 68 HG3 -0.59 0.00 -0.34 -0.04 1.67 0.71 1r6aA1 ARG 68 HD2 -2.03 0.18 -0.03 -0.04 3.22 1.30 1r6aA1 ARG 68 HD3 -1.00 -0.07 -0.00 -0.04 3.22 2.11 1r6aA1 ASN 69 H -0.09 0.56 0.03 -0.55 8.53 8.48 1r6aA1 ASN 69 HA -0.07 0.05 0.28 -0.75 4.76 4.27 1r6aA1 ASN 69 HB2 -0.07 0.16 -0.14 -0.04 2.88 2.80 1r6aA1 ASN 69 HB3 -0.07 -0.06 0.14 -0.04 2.79 2.76 1r6aA1 ASN 69 HD21 -0.06 -0.03 -0.11 -0.04 7.03 6.80 1r6aA1 ASN 69 HD22 -0.07 0.04 -0.21 -0.04 7.74 7.47 1r6aA1 LEU 70 H -0.06 0.40 -0.36 -0.55 8.37 7.80 1r6aA1 LEU 70 HA -0.06 0.25 0.52 -0.75 4.35 4.31 1r6aA1 LEU 70 HB2 0.09 0.01 0.03 -0.04 1.64 1.73 1r6aA1 LEU 70 HB3 0.03 -0.10 -0.03 -0.04 1.64 1.49 1r6aA1 LEU 70 HG -0.06 0.18 -0.05 -0.04 1.64 1.67 1r6aA1 LEU 70 HD13 0.13 -0.02 -0.01 -0.04 0.93 0.99 1r6aA1 LEU 70 HD23 0.05 0.02 -0.04 -0.04 0.89 0.88 1r6aA1 VAL 71 H -0.07 0.24 -0.30 -0.55 8.24 7.56 1r6aA1 VAL 71 HA -0.20 0.06 0.53 -0.75 4.13 3.76 1r6aA1 VAL 71 HB -0.12 -0.05 -0.14 -0.04 2.12 1.77 1r6aA1 VAL 71 HG13 -0.17 -0.02 -0.29 -0.04 0.97 0.46 1r6aA1 VAL 71 HG23 -0.25 -0.00 -0.25 -0.04 0.95 0.41 1r6aA1 THR 72 H -0.13 0.16 -0.06 -0.55 8.28 7.71 1r6aA1 THR 72 HA -0.06 0.24 0.91 -0.75 4.39 4.72 1r6aA1 THR 72 HB -0.08 -0.00 0.13 -0.04 4.32 4.33 1r6aA1 THR 72 HG23 -0.05 0.00 -0.09 -0.04 1.22 1.04 1r6aA1 PRO 73 HA -0.04 -0.02 0.35 -0.51 4.44 4.22 1r6aA1 PRO 73 HB2 -0.04 0.07 -0.10 -0.04 2.28 2.17 1r6aA1 PRO 73 HB3 -0.03 -0.02 -0.07 -0.04 2.02 1.85 1r6aA1 PRO 73 HG2 -0.06 0.03 0.02 -0.04 2.03 1.98 1r6aA1 PRO 73 HG3 -0.03 -0.01 -0.07 -0.04 2.03 1.89 1r6aA1 PRO 73 HD2 -0.04 0.24 0.07 -0.04 3.68 3.91 1r6aA1 PRO 73 HD3 -0.07 0.04 -0.33 -0.04 3.65 3.25 1r6aA1 GLU 74 H -0.03 0.22 0.14 -0.55 8.60 8.39 1r6aA1 GLU 74 HA -0.03 0.16 0.46 -0.75 4.29 4.12 1r6aA1 GLU 74 HB2 -0.03 -0.02 0.05 -0.04 2.09 2.06 1r6aA1 GLU 74 HB3 -0.03 0.05 -0.21 -0.04 1.99 1.76 1r6aA1 GLU 74 HG2 -0.03 -0.02 0.06 -0.04 2.34 2.31 1r6aA1 GLU 74 HG3 -0.02 -0.08 -0.21 -0.04 2.34 1.99 1r6aA1 GLY 75 H -0.02 0.70 0.38 -0.55 8.43 8.94 1r6aA1 GLY 75 HA2 -0.02 0.03 0.43 -0.51 4.01 3.95 1r6aA1 GLY 75 HA3 -0.01 0.00 0.51 -0.51 4.01 4.00 1r6aA1 LYS 76 H 0.01 0.09 0.30 -0.55 8.42 8.26 1r6aA1 LYS 76 HA 0.00 0.18 0.87 -0.75 4.32 4.62 1r6aA1 LYS 76 HB2 0.01 -0.02 0.14 -0.04 1.87 1.96 1r6aA1 LYS 76 HB3 0.03 -0.14 0.30 -0.04 1.79 1.93 1r6aA1 LYS 76 HG2 0.05 0.02 -0.25 -0.04 1.46 1.23 1r6aA1 LYS 76 HG3 0.03 0.00 -0.04 -0.04 1.46 1.41 1r6aA1 LYS 76 HD2 0.03 -0.07 0.01 -0.04 1.69 1.62 1r6aA1 LYS 76 HD3 0.04 0.06 0.11 -0.04 1.68 1.85 1r6aA1 LYS 76 HE2 0.06 0.08 0.02 -0.04 2.99 3.11 1r6aA1 LYS 76 HE3 0.10 -0.05 -0.09 -0.04 2.99 2.92 1r6aA1 VAL 77 H 0.01 0.93 0.44 -0.55 8.24 9.07 1r6aA1 VAL 77 HA 0.03 0.26 1.03 -0.75 4.13 4.70 1r6aA1 VAL 77 HB 0.01 -0.02 0.11 -0.04 2.12 2.18 1r6aA1 VAL 77 HG13 0.04 -0.03 -0.28 -0.04 0.97 0.66 1r6aA1 VAL 77 HG23 -0.01 0.03 -0.24 -0.04 0.95 0.69 1r6aA1 VAL 78 H 0.04 0.58 0.36 -0.55 8.24 8.67 1r6aA1 VAL 78 HA 0.02 0.26 1.03 -0.75 4.13 4.69 1r6aA1 VAL 78 HB 0.05 0.03 0.23 -0.04 2.12 2.38 1r6aA1 VAL 78 HG13 -0.22 -0.02 -0.12 -0.04 0.97 0.58 1r6aA1 VAL 78 HG23 0.21 0.02 -0.12 -0.04 0.95 1.01 1r6aA1 ASP 79 H -0.02 0.88 0.33 -0.55 8.40 9.04 1r6aA1 ASP 79 HA 0.05 0.20 0.86 -0.75 4.63 4.98 1r6aA1 ASP 79 HB2 0.10 0.06 -0.20 -0.04 2.71 2.63 1r6aA1 ASP 79 HB3 0.01 -0.04 0.11 -0.04 2.70 2.74 1r6aA1 LEU 80 H -0.16 0.81 0.21 -0.55 8.37 8.69 1r6aA1 LEU 80 HA -0.25 0.01 0.62 -0.75 4.35 3.97 1r6aA1 LEU 80 HB2 -0.32 0.25 0.30 -0.04 1.64 1.83 1r6aA1 LEU 80 HB3 -0.33 -0.10 0.09 -0.04 1.64 1.25 1r6aA1 LEU 80 HG -0.60 -0.06 -0.00 -0.04 1.64 0.94 1r6aA1 LEU 80 HD13 -1.02 0.02 -0.08 -0.04 0.93 -0.19 1r6aA1 LEU 80 HD23 -0.91 0.03 -0.07 -0.04 0.89 -0.11 1r6aA1 GLY 81 H -0.15 0.63 0.51 -0.55 8.43 8.88 1r6aA1 GLY 81 HA2 -0.11 -0.00 0.56 -0.51 4.01 3.94 1r6aA1 GLY 81 HA3 -0.16 0.03 0.64 -0.51 4.01 4.01 1r6aA1 CYS 82 H -0.09 0.30 -0.03 -0.55 8.50 8.13 1r6aA1 CYS 82 HA -0.14 0.02 0.17 -0.75 4.58 3.88 1r6aA1 CYS 82 HB2 -0.04 -0.15 -0.09 -0.04 2.97 2.66 1r6aA1 CYS 82 HB3 -0.05 0.11 0.03 -0.04 2.97 3.03 1r6aA1 GLY 83 H -0.07 0.04 -0.51 -0.55 8.43 7.34 1r6aA1 GLY 83 HA2 -0.02 0.14 0.18 -0.51 4.01 3.81 1r6aA1 GLY 83 HA3 -0.04 -0.02 0.31 -0.51 4.01 3.74 1r6aA1 ARG 84 H 0.02 0.06 0.10 -0.55 8.46 8.08 1r6aA1 ARG 84 HA 0.06 0.23 0.11 -0.75 4.34 3.99 1r6aA1 ARG 84 HB2 0.07 -0.15 0.01 -0.04 1.90 1.79 1r6aA1 ARG 84 HB3 0.10 0.04 -0.01 -0.04 1.80 1.90 1r6aA1 ARG 84 HG2 0.06 0.31 0.01 -0.04 1.67 2.01 1r6aA1 ARG 84 HG3 0.04 -0.18 -0.08 -0.04 1.67 1.41 1r6aA1 ARG 84 HD2 0.06 0.18 0.06 -0.04 3.22 3.48 1r6aA1 ARG 84 HD3 0.04 0.01 0.03 -0.04 3.22 3.26 1r6aA1 GLY 85 H 0.03 0.46 -0.08 -0.55 8.43 8.29 1r6aA1 GLY 85 HA2 0.01 -0.02 0.15 -0.51 4.01 3.64 1r6aA1 GLY 85 HA3 -0.01 0.30 0.69 -0.51 4.01 4.48 1r6aA1 GLY 86 H 0.12 0.12 0.00 -0.55 8.43 8.14 1r6aA1 GLY 86 HA2 0.27 0.07 0.32 -0.51 4.01 4.17 1r6aA1 GLY 86 HA3 0.25 -0.10 0.19 -0.51 4.01 3.85 1r6aA1 TRP 87 H 0.38 0.10 -0.21 -0.55 7.97 7.69 1r6aA1 TRP 87 HA 0.15 0.13 0.30 -0.75 4.62 4.44 1r6aA1 TRP 87 HB2 0.05 -0.04 -0.08 -0.04 3.23 3.11 1r6aA1 TRP 87 HB3 0.07 0.10 -0.17 -0.04 3.23 3.20 1r6aA1 TRP 87 HD1 0.05 -0.25 -0.44 -0.04 7.22 6.54 1r6aA1 TRP 87 HE1 0.03 0.01 -0.06 -0.04 10.20 10.14 1r6aA1 TRP 87 HE3 0.04 -0.01 -0.19 -0.04 7.59 7.39 1r6aA1 TRP 87 HZ2 0.03 0.01 -0.14 -0.04 7.44 7.30 1r6aA1 TRP 87 HZ3 0.08 0.05 -0.11 -0.04 7.13 7.10 1r6aA1 TRP 87 HH2 0.33 0.06 -0.21 -0.04 7.19 7.32 1r6aA1 SER 88 H 0.19 -0.02 -0.44 -0.55 8.46 7.64 1r6aA1 SER 88 HA 0.10 0.11 0.24 -0.75 4.49 4.19 1r6aA1 SER 88 HB2 -0.14 0.03 -0.02 -0.04 3.95 3.77 1r6aA1 SER 88 HB3 -0.12 0.11 -0.21 -0.04 3.93 3.67 1r6aA1 TYR 89 H 0.12 0.55 -0.11 -0.55 8.29 8.30 1r6aA1 TYR 89 HA 0.12 0.13 0.27 -0.75 4.56 4.32 1r6aA1 TYR 89 HB2 0.16 -0.03 0.05 -0.04 3.06 3.19 1r6aA1 TYR 89 HB3 0.15 0.02 -0.10 -0.04 2.98 3.01 1r6aA1 TYR 89 HD2 0.14 -0.03 -0.08 -0.04 7.15 7.13 1r6aA1 TYR 89 HE2 0.12 0.15 0.07 -0.04 6.85 7.15 1r6aA1 TYR 90 H 0.36 0.22 -0.49 -0.55 8.29 7.83 1r6aA1 TYR 90 HA 0.13 0.06 0.32 -0.75 4.56 4.33 1r6aA1 TYR 90 HB2 0.12 -0.08 0.07 -0.04 3.06 3.13 1r6aA1 TYR 90 HB3 0.09 0.08 0.08 -0.04 2.98 3.19 1r6aA1 TYR 90 HD2 0.00 -0.01 -0.13 -0.04 7.15 6.97 1r6aA1 TYR 90 HE2 -0.02 0.01 -0.15 -0.04 6.85 6.65 1r6aA1 CYS 91 H 0.13 0.45 -0.20 -0.55 8.50 8.33 1r6aA1 CYS 91 HA -0.22 0.02 0.37 -0.75 4.58 3.99 1r6aA1 CYS 91 HB2 0.04 0.09 0.00 -0.04 2.97 3.06 1r6aA1 CYS 91 HB3 -0.02 -0.01 -0.11 -0.04 2.97 2.79 1r6aA1 GLY 92 H 0.04 0.31 -0.59 -0.55 8.43 7.64 1r6aA1 GLY 92 HA2 -0.04 0.01 0.17 -0.51 4.01 3.64 1r6aA1 GLY 92 HA3 0.03 0.04 0.11 -0.51 4.01 3.68 1r6aA1 GLY 93 H -0.08 0.27 -0.74 -0.55 8.43 7.34 1r6aA1 GLY 93 HA2 -0.02 0.09 0.67 -0.51 4.01 4.24 1r6aA1 GLY 93 HA3 0.14 -0.03 0.19 -0.51 4.01 3.80 1r6aA1 LEU 94 H -0.12 0.41 -0.19 -0.55 8.37 7.92 1r6aA1 LEU 94 HA -0.06 0.02 0.62 -0.75 4.35 4.18 1r6aA1 LEU 94 HB2 -0.12 0.13 0.11 -0.04 1.64 1.73 1r6aA1 LEU 94 HB3 -0.10 -0.05 -0.02 -0.04 1.64 1.43 1r6aA1 LEU 94 HG -0.44 0.11 0.04 -0.04 1.64 1.31 1r6aA1 LEU 94 HD13 -0.16 -0.02 -0.05 -0.04 0.93 0.66 1r6aA1 LEU 94 HD23 -0.29 -0.02 -0.10 -0.04 0.89 0.44 1r6aA1 LYS 95 H -0.01 0.11 0.15 -0.55 8.42 8.11 1r6aA1 LYS 95 HA 0.00 0.11 0.53 -0.75 4.32 4.22 1r6aA1 LYS 95 HB2 0.01 0.02 0.13 -0.04 1.87 1.99 1r6aA1 LYS 95 HB3 -0.01 -0.02 0.15 -0.04 1.79 1.87 1r6aA1 LYS 95 HG2 -0.02 0.03 -0.22 -0.04 1.46 1.21 1r6aA1 LYS 95 HG3 -0.01 0.00 -0.08 -0.04 1.46 1.33 1r6aA1 LYS 95 HD2 -0.02 -0.00 0.01 -0.04 1.69 1.64 1r6aA1 LYS 95 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.59 1r6aA1 LYS 95 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1r6aA1 LYS 95 HE3 -0.01 0.00 0.02 -0.04 2.99 2.96 1r6aA1 ASN 96 H -0.03 0.11 -0.05 -0.55 8.53 8.01 1r6aA1 ASN 96 HA -0.03 0.04 0.51 -0.75 4.76 4.54 1r6aA1 ASN 96 HB2 -0.03 0.10 0.06 -0.04 2.88 2.96 1r6aA1 ASN 96 HB3 -0.03 -0.05 0.13 -0.04 2.79 2.80 1r6aA1 ASN 96 HD21 -0.02 0.00 -0.02 -0.04 7.03 6.95 1r6aA1 ASN 96 HD22 -0.02 -0.01 0.04 -0.04 7.74 7.71 1r6aA1 VAL 97 H -0.04 0.60 -0.34 -0.55 8.24 7.91 1r6aA1 VAL 97 HA -0.03 -0.08 0.72 -0.75 4.13 3.99 1r6aA1 VAL 97 HB -0.06 0.25 0.02 -0.04 2.12 2.29 1r6aA1 VAL 97 HG13 -0.04 -0.01 -0.40 -0.04 0.97 0.49 1r6aA1 VAL 97 HG23 -0.05 -0.06 -0.32 -0.04 0.95 0.47 1r6aA1 ARG 98 H -0.03 0.43 0.23 -0.55 8.46 8.53 1r6aA1 ARG 98 HA -0.05 0.21 0.94 -0.75 4.34 4.69 1r6aA1 ARG 98 HB2 -0.02 -0.07 0.02 -0.04 1.90 1.79 1r6aA1 ARG 98 HB3 -0.03 -0.01 -0.01 -0.04 1.80 1.71 1r6aA1 ARG 98 HG2 -0.03 0.00 -0.10 -0.04 1.67 1.50 1r6aA1 ARG 98 HG3 -0.02 -0.04 -0.01 -0.04 1.67 1.55 1r6aA1 ARG 98 HD2 -0.03 -0.10 0.00 -0.04 3.22 3.04 1r6aA1 ARG 98 HD3 -0.04 0.21 -0.13 -0.04 3.22 3.21 1r6aA1 GLU 99 H -0.02 0.35 0.20 -0.55 8.60 8.58 1r6aA1 GLU 99 HA -0.04 0.34 0.94 -0.75 4.29 4.78 1r6aA1 GLU 99 HB2 -0.02 0.02 -0.11 -0.04 2.09 1.94 1r6aA1 GLU 99 HB3 -0.01 -0.14 0.07 -0.04 1.99 1.87 1r6aA1 GLU 99 HG2 0.00 0.00 -0.28 -0.04 2.34 2.02 1r6aA1 GLU 99 HG3 -0.01 0.11 0.03 -0.04 2.34 2.43 1r6aA1 VAL 100 H -0.02 0.79 0.32 -0.55 8.24 8.78 1r6aA1 VAL 100 HA 0.00 0.21 1.07 -0.75 4.13 4.66 1r6aA1 VAL 100 HB -0.02 -0.01 0.00 -0.04 2.12 2.06 1r6aA1 VAL 100 HG13 -0.00 -0.01 -0.22 -0.04 0.97 0.69 1r6aA1 VAL 100 HG23 -0.01 0.01 -0.38 -0.04 0.95 0.52 1r6aA1 LYS 101 H 0.01 0.80 0.35 -0.55 8.42 9.03 1r6aA1 LYS 101 HA 0.00 0.32 1.06 -0.75 4.32 4.94 1r6aA1 LYS 101 HB2 0.03 -0.00 -0.05 -0.04 1.87 1.81 1r6aA1 LYS 101 HB3 0.04 -0.06 0.18 -0.04 1.79 1.91 1r6aA1 LYS 101 HG2 0.03 -0.04 -0.14 -0.04 1.46 1.27 1r6aA1 LYS 101 HG3 0.03 0.06 0.05 -0.04 1.46 1.56 1r6aA1 LYS 101 HD2 0.05 0.01 -0.04 -0.04 1.69 1.66 1r6aA1 LYS 101 HD3 0.10 -0.02 -0.05 -0.04 1.68 1.66 1r6aA1 LYS 101 HE2 0.07 -0.02 -0.08 -0.04 2.99 2.92 1r6aA1 LYS 101 HE3 0.04 0.01 -0.05 -0.04 2.99 2.96 1r6aA1 GLY 102 H -0.02 0.76 0.37 -0.55 8.43 8.99 1r6aA1 GLY 102 HA2 -0.03 0.15 1.07 -0.51 4.01 4.69 1r6aA1 GLY 102 HA3 -0.04 -0.08 0.32 -0.51 4.01 3.70 1r6aA1 LEU 103 H -0.07 0.55 0.38 -0.55 8.37 8.67 1r6aA1 LEU 103 HA -0.02 0.41 1.19 -0.75 4.35 5.18 1r6aA1 LEU 103 HB2 -0.09 -0.14 0.11 -0.04 1.64 1.48 1r6aA1 LEU 103 HB3 -0.02 0.06 0.01 -0.04 1.64 1.66 1r6aA1 LEU 103 HG -0.03 -0.05 -0.41 -0.04 1.64 1.10 1r6aA1 LEU 103 HD13 0.04 0.01 -0.11 -0.04 0.93 0.82 1r6aA1 LEU 103 HD23 0.02 0.11 -0.15 -0.04 0.89 0.83 1r6aA1 THR 104 H -0.02 0.71 0.39 -0.55 8.28 8.82 1r6aA1 THR 104 HA -0.05 0.11 0.89 -0.75 4.39 4.58 1r6aA1 THR 104 HB -0.03 -0.03 0.10 -0.04 4.32 4.32 1r6aA1 THR 104 HG23 -0.07 0.01 0.02 -0.04 1.22 1.14 1r6aA1 LYS 105 H -0.06 0.07 0.25 -0.55 8.42 8.13 1r6aA1 LYS 105 HA -0.02 0.12 0.56 -0.75 4.32 4.22 1r6aA1 LYS 105 HB2 -0.21 -0.08 0.22 -0.04 1.87 1.75 1r6aA1 LYS 105 HB3 -0.13 0.16 0.00 -0.04 1.79 1.79 1r6aA1 LYS 105 HG2 -0.01 0.03 -0.02 -0.04 1.46 1.42 1r6aA1 LYS 105 HG3 -0.04 -0.10 0.15 -0.04 1.46 1.43 1r6aA1 LYS 105 HD2 -0.03 -0.04 0.03 -0.04 1.69 1.61 1r6aA1 LYS 105 HD3 -0.20 -0.03 0.06 -0.04 1.68 1.46 1r6aA1 LYS 105 HE2 -0.29 0.13 -0.02 -0.04 2.99 2.78 1r6aA1 LYS 105 HE3 -0.06 -0.00 -0.03 -0.04 2.99 2.86 1r6aA1 GLY 106 H -0.04 -0.01 0.06 -0.55 8.43 7.89 1r6aA1 GLY 106 HA2 0.06 0.20 0.05 -0.51 4.01 3.82 1r6aA1 GLY 106 HA3 0.03 -0.01 0.38 -0.51 4.01 3.90 1r6aA1 GLY 107 H 0.06 0.04 0.07 -0.55 8.43 8.04 1r6aA1 GLY 107 HA2 0.05 0.01 0.35 -0.51 4.01 3.92 1r6aA1 GLY 107 HA3 0.10 0.19 0.56 -0.51 4.01 4.35 1r6aA1 PRO 108 HA 0.00 -0.04 0.41 -0.51 4.44 4.31 1r6aA1 PRO 108 HB2 -0.01 0.04 -0.00 -0.04 2.28 2.26 1r6aA1 PRO 108 HB3 0.00 0.02 0.13 -0.04 2.02 2.13 1r6aA1 PRO 108 HG2 0.03 0.06 0.05 -0.04 2.03 2.12 1r6aA1 PRO 108 HG3 0.02 0.05 0.07 -0.04 2.03 2.12 1r6aA1 PRO 108 HD2 0.05 0.11 0.20 -0.04 3.68 4.01 1r6aA1 PRO 108 HD3 0.03 0.11 0.18 -0.04 3.65 3.93 1r6aA1 GLY 109 H -0.04 0.08 0.17 -0.55 8.43 8.09 1r6aA1 GLY 109 HA2 -0.11 -0.04 0.32 -0.51 4.01 3.67 1r6aA1 GLY 109 HA3 -0.22 0.08 0.42 -0.51 4.01 3.78 1r6aA1 HIS 110 H 0.01 0.32 -0.16 -0.55 8.41 8.03 1r6aA1 HIS 110 HA 0.01 0.05 0.72 -0.75 4.63 4.65 1r6aA1 HIS 110 HB2 0.01 0.27 -0.49 -0.04 3.26 3.02 1r6aA1 HIS 110 HB3 0.01 -0.19 -0.07 -0.04 3.20 2.90 1r6aA1 HIS 110 HD2 0.01 0.12 -0.20 -0.04 6.97 6.86 1r6aA1 HIS 110 HE1 0.01 -0.08 0.02 -0.04 7.75 7.65 1r6aA1 GLU 111 H 0.11 0.09 0.08 -0.55 8.60 8.34 1r6aA1 GLU 111 HA 0.05 0.08 0.41 -0.75 4.29 4.07 1r6aA1 GLU 111 HB2 0.04 -0.07 0.13 -0.04 2.09 2.15 1r6aA1 GLU 111 HB3 0.03 -0.03 -0.09 -0.04 1.99 1.86 1r6aA1 GLU 111 HG2 0.04 0.02 0.05 -0.04 2.34 2.41 1r6aA1 GLU 111 HG3 0.03 -0.06 0.04 -0.04 2.34 2.31 1r6aA1 GLU 112 H 0.04 0.17 0.17 -0.55 8.60 8.44 1r6aA1 GLU 112 HA 0.04 0.07 0.73 -0.75 4.29 4.37 1r6aA1 GLU 112 HB2 0.04 -0.01 0.08 -0.04 2.09 2.16 1r6aA1 GLU 112 HB3 0.04 0.13 0.01 -0.04 1.99 2.12 1r6aA1 GLU 112 HG2 0.05 0.15 -0.14 -0.04 2.34 2.37 1r6aA1 GLU 112 HG3 0.04 0.01 -0.01 -0.04 2.34 2.33 1r6aA1 PRO 113 HA 0.07 0.00 0.44 -0.51 4.44 4.44 1r6aA1 PRO 113 HB2 0.05 0.08 -0.18 -0.04 2.28 2.19 1r6aA1 PRO 113 HB3 0.02 -0.02 -0.14 -0.04 2.02 1.83 1r6aA1 PRO 113 HG2 0.04 0.05 -0.03 -0.04 2.03 2.05 1r6aA1 PRO 113 HG3 0.02 -0.04 -0.24 -0.04 2.03 1.72 1r6aA1 PRO 113 HD2 0.03 -0.01 0.14 -0.04 3.68 3.80 1r6aA1 PRO 113 HD3 0.02 0.14 -0.02 -0.04 3.65 3.74 1r6aA1 ILE 114 H 0.17 0.37 0.24 -0.55 8.25 8.49 1r6aA1 ILE 114 HA 0.07 0.21 0.93 -0.75 4.18 4.64 1r6aA1 ILE 114 HB 0.12 -0.09 0.14 -0.04 1.89 2.01 1r6aA1 ILE 114 HG12 0.04 0.04 -0.02 -0.04 1.49 1.50 1r6aA1 ILE 114 HG13 0.07 0.08 -0.12 -0.04 1.21 1.19 1r6aA1 ILE 114 HG23 0.02 0.04 -0.16 -0.04 0.93 0.78 1r6aA1 ILE 114 HD13 0.05 -0.03 0.02 -0.04 0.88 0.87 1r6aA1 PRO 115 HA 0.16 0.02 0.47 -0.51 4.44 4.58 1r6aA1 PRO 115 HB2 -0.05 0.04 -0.00 -0.04 2.28 2.22 1r6aA1 PRO 115 HB3 0.03 0.01 0.10 -0.04 2.02 2.12 1r6aA1 PRO 115 HG2 -0.02 0.04 0.11 -0.04 2.03 2.12 1r6aA1 PRO 115 HG3 -0.00 0.02 0.08 -0.04 2.03 2.08 1r6aA1 PRO 115 HD2 0.03 0.07 0.23 -0.04 3.68 3.98 1r6aA1 PRO 115 HD3 0.05 0.15 0.13 -0.04 3.65 3.93 1r6aA1 MET 116 H 0.01 0.21 0.27 -0.55 8.47 8.42 1r6aA1 MET 116 HA -0.25 0.17 0.85 -0.75 4.52 4.54 1r6aA1 MET 116 HB2 -1.39 -0.04 0.05 -0.04 2.15 0.73 1r6aA1 MET 116 HB3 -0.47 -0.03 0.11 -0.04 2.03 1.60 1r6aA1 MET 116 HG2 -0.26 0.22 -0.55 -0.04 2.63 2.00 1r6aA1 MET 116 HG3 -0.51 -0.13 -0.11 -0.04 2.56 1.76 1r6aA1 MET 116 HE3 -0.03 -0.05 -0.27 -0.04 2.10 1.72 1r6aA1 SER 117 H -0.31 0.55 0.22 -0.55 8.46 8.38 1r6aA1 SER 117 HA -1.41 0.21 0.97 -0.75 4.49 3.50 1r6aA1 SER 117 HB2 -0.51 0.04 0.15 -0.04 3.95 3.59 1r6aA1 SER 117 HB3 -0.59 -0.03 -0.05 -0.04 3.93 3.22 1r6aA1 THR 118 H -0.15 0.02 -0.18 -0.55 8.28 7.42 1r6aA1 THR 118 HA 0.02 0.04 0.30 -0.75 4.39 4.00 1r6aA1 THR 118 HB 0.11 0.19 -0.08 -0.04 4.32 4.50 1r6aA1 THR 118 HG23 -0.07 -0.01 -0.16 -0.04 1.22 0.94 1r6aA1 TYR 119 H 0.24 0.37 -0.06 -0.55 8.29 8.28 1r6aA1 TYR 119 HA 0.12 0.01 0.29 -0.75 4.56 4.22 1r6aA1 TYR 119 HB2 0.05 -0.35 0.26 -0.04 3.06 2.98 1r6aA1 TYR 119 HB3 0.05 0.18 0.12 -0.04 2.98 3.29 1r6aA1 TYR 119 HD2 0.01 -0.12 -0.00 -0.04 7.15 7.00 1r6aA1 TYR 119 HE2 -0.02 0.09 -0.05 -0.04 6.85 6.83 1r6aA1 GLY 120 H -0.35 0.15 0.02 -0.55 8.43 7.70 1r6aA1 GLY 120 HA2 -0.46 -0.21 0.38 -0.51 4.01 3.21 1r6aA1 GLY 120 HA3 -0.30 0.76 0.59 -0.51 4.01 4.55 1r6aA1 TRP 121 H 0.19 0.67 -0.08 -0.55 7.97 8.20 1r6aA1 TRP 121 HA 0.17 -0.00 0.25 -0.75 4.62 4.29 1r6aA1 TRP 121 HB2 0.15 0.07 0.11 -0.04 3.23 3.52 1r6aA1 TRP 121 HB3 0.05 0.05 -0.08 -0.04 3.23 3.22 1r6aA1 TRP 121 HD1 -0.01 0.44 -0.36 -0.04 7.22 7.25 1r6aA1 TRP 121 HE1 -0.01 -0.02 -0.14 -0.04 10.20 9.99 1r6aA1 TRP 121 HE3 0.06 0.03 -0.27 -0.04 7.59 7.37 1r6aA1 TRP 121 HZ2 0.00 -0.04 -0.02 -0.04 7.44 7.34 1r6aA1 TRP 121 HZ3 0.02 -0.01 -0.02 -0.04 7.13 7.08 1r6aA1 TRP 121 HH2 0.01 -0.03 -0.01 -0.04 7.19 7.11 1r6aA1 ASN 122 H -1.12 -0.01 -0.30 -0.55 8.53 6.55 1r6aA1 ASN 122 HA -0.60 0.13 0.50 -0.75 4.76 4.03 1r6aA1 ASN 122 HB2 -0.53 0.05 0.08 -0.04 2.88 2.42 1r6aA1 ASN 122 HB3 -1.47 -0.01 0.11 -0.04 2.79 1.37 1r6aA1 ASN 122 HD21 -0.37 -0.17 0.15 -0.04 7.03 6.60 1r6aA1 ASN 122 HD22 -0.44 0.06 0.02 -0.04 7.74 7.33 1r6aA1 LEU 123 H -0.23 0.58 -0.17 -0.55 8.37 8.01 1r6aA1 LEU 123 HA -0.11 0.10 0.67 -0.75 4.35 4.25 1r6aA1 LEU 123 HB2 -0.10 0.05 -0.01 -0.04 1.64 1.54 1r6aA1 LEU 123 HB3 -0.09 0.17 0.13 -0.04 1.64 1.81 1r6aA1 LEU 123 HG -0.24 -0.13 0.13 -0.04 1.64 1.36 1r6aA1 LEU 123 HD13 -0.14 0.02 -0.01 -0.04 0.93 0.76 1r6aA1 LEU 123 HD23 -0.17 -0.00 -0.08 -0.04 0.89 0.60 1r6aA1 VAL 124 H 0.00 0.34 -0.48 -0.55 8.24 7.56 1r6aA1 VAL 124 HA -0.01 0.20 1.00 -0.75 4.13 4.56 1r6aA1 VAL 124 HB 0.14 0.13 0.10 -0.04 2.12 2.44 1r6aA1 VAL 124 HG13 -0.23 -0.07 -0.36 -0.04 0.97 0.27 1r6aA1 VAL 124 HG23 0.03 0.02 -0.22 -0.04 0.95 0.74 1r6aA1 ARG 125 H -0.01 0.66 0.34 -0.55 8.46 8.90 1r6aA1 ARG 125 HA 0.04 0.16 0.94 -0.75 4.34 4.73 1r6aA1 ARG 125 HB2 0.01 0.03 0.19 -0.04 1.90 2.09 1r6aA1 ARG 125 HB3 0.02 -0.04 -0.00 -0.04 1.80 1.74 1r6aA1 ARG 125 HG2 0.05 0.02 -0.00 -0.04 1.67 1.69 1r6aA1 ARG 125 HG3 0.02 0.08 -0.31 -0.04 1.67 1.42 1r6aA1 ARG 125 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.14 1r6aA1 ARG 125 HD3 0.03 -0.04 -0.03 -0.04 3.22 3.14 1r6aA1 LEU 126 H 0.02 0.27 0.13 -0.55 8.37 8.24 1r6aA1 LEU 126 HA -0.02 0.24 1.10 -0.75 4.35 4.90 1r6aA1 LEU 126 HB2 -0.01 0.03 -0.01 -0.04 1.64 1.62 1r6aA1 LEU 126 HB3 -0.03 -0.04 -0.12 -0.04 1.64 1.41 1r6aA1 LEU 126 HG -0.19 0.04 -0.29 -0.04 1.64 1.16 1r6aA1 LEU 126 HD13 -0.24 0.01 -0.15 -0.04 0.93 0.51 1r6aA1 LEU 126 HD23 -0.15 -0.03 -0.18 -0.04 0.89 0.48 1r6aA1 GLN 127 H -0.00 0.57 0.31 -0.55 8.47 8.81 1r6aA1 GLN 127 HA 0.02 0.16 0.98 -0.75 4.36 4.76 1r6aA1 GLN 127 HB2 0.02 0.10 -0.02 -0.04 2.15 2.20 1r6aA1 GLN 127 HB3 0.02 0.04 0.02 -0.04 2.02 2.06 1r6aA1 GLN 127 HG2 0.02 -0.03 -0.20 -0.04 2.40 2.15 1r6aA1 GLN 127 HG3 0.02 -0.01 0.12 -0.04 2.39 2.48 1r6aA1 GLN 127 HE21 0.03 0.00 -0.06 -0.04 6.97 6.91 1r6aA1 GLN 127 HE22 0.03 -0.00 -0.10 -0.04 7.69 7.57 1r6aA1 SER 128 H 0.02 0.16 0.13 -0.55 8.46 8.22 1r6aA1 SER 128 HA 0.00 0.15 0.84 -0.75 4.49 4.73 1r6aA1 SER 128 HB2 0.02 -0.06 -0.19 -0.04 3.95 3.68 1r6aA1 SER 128 HB3 0.02 -0.01 -0.02 -0.04 3.93 3.87 1r6aA1 GLY 129 H 0.01 0.38 0.13 -0.55 8.43 8.40 1r6aA1 GLY 129 HA2 0.02 0.08 0.39 -0.51 4.01 3.99 1r6aA1 GLY 129 HA3 0.02 0.04 0.59 -0.51 4.01 4.16 1r6aA1 VAL 130 H 0.01 0.61 0.12 -0.55 8.24 8.43 1r6aA1 VAL 130 HA 0.05 0.22 0.83 -0.75 4.13 4.47 1r6aA1 VAL 130 HB 0.01 -0.12 -0.08 -0.04 2.12 1.89 1r6aA1 VAL 130 HG13 0.06 -0.02 -0.27 -0.04 0.97 0.69 1r6aA1 VAL 130 HG23 0.03 0.04 -0.35 -0.04 0.95 0.63 1r6aA1 ASP 131 H 0.10 0.30 -0.06 -0.55 8.40 8.19 1r6aA1 ASP 131 HA 0.10 0.11 0.82 -0.75 4.63 4.91 1r6aA1 ASP 131 HB2 0.11 0.07 -0.04 -0.04 2.71 2.81 1r6aA1 ASP 131 HB3 0.20 0.07 0.14 -0.04 2.70 3.06 1r6aA1 VAL 132 H 0.02 0.18 -0.14 -0.55 8.24 7.75 1r6aA1 VAL 132 HA 0.03 0.10 0.17 -0.75 4.13 3.68 1r6aA1 VAL 132 HB -0.32 0.11 -0.02 -0.04 2.12 1.85 1r6aA1 VAL 132 HG13 -0.15 -0.02 -0.02 -0.04 0.97 0.74 1r6aA1 VAL 132 HG23 -0.43 0.00 -0.09 -0.04 0.95 0.39 1r6aA1 PHE 133 H 0.28 -0.04 -0.50 -0.55 8.34 7.53 1r6aA1 PHE 133 HA -0.13 0.12 0.36 -0.75 4.62 4.21 1r6aA1 PHE 133 HB2 0.01 -0.04 -0.01 -0.04 3.15 3.07 1r6aA1 PHE 133 HB3 -0.55 0.05 0.02 -0.04 3.06 2.53 1r6aA1 PHE 133 HD2 -0.06 0.00 -0.02 -0.04 7.28 7.16 1r6aA1 PHE 133 HE2 -0.04 -0.04 -0.19 -0.04 7.38 7.07 1r6aA1 PHE 133 HZ -0.04 -0.01 -0.10 -0.04 7.32 7.13 1r6aA1 PHE 134 H 0.28 0.50 -0.25 -0.55 8.34 8.32 1r6aA1 PHE 134 HA 0.12 0.27 0.95 -0.75 4.62 5.20 1r6aA1 PHE 134 HB2 0.08 -0.03 0.08 -0.04 3.15 3.24 1r6aA1 PHE 134 HB3 0.06 -0.01 0.17 -0.04 3.06 3.24 1r6aA1 PHE 134 HD2 0.09 -0.02 -0.06 -0.04 7.28 7.25 1r6aA1 PHE 134 HE2 0.00 -0.04 -0.05 -0.04 7.38 7.25 1r6aA1 PHE 134 HZ -0.01 -0.03 -0.05 -0.04 7.32 7.19 1r6aA1 ILE 135 H 0.15 0.40 -0.14 -0.55 8.25 8.12 1r6aA1 ILE 135 HA 0.12 0.16 0.82 -0.75 4.18 4.52 1r6aA1 ILE 135 HB 0.14 0.07 0.04 -0.04 1.89 2.10 1r6aA1 ILE 135 HG12 0.22 0.09 -0.02 -0.04 1.49 1.74 1r6aA1 ILE 135 HG13 0.43 0.12 -0.32 -0.04 1.21 1.40 1r6aA1 ILE 135 HG23 0.13 -0.02 -0.24 -0.04 0.93 0.77 1r6aA1 ILE 135 HD13 0.22 -0.05 -0.13 -0.04 0.88 0.89 1r6aA1 PRO 136 HA -0.10 0.17 0.60 -0.51 4.44 4.59 1r6aA1 PRO 136 HB2 -0.12 0.10 -0.02 -0.04 2.28 2.20 1r6aA1 PRO 136 HB3 -0.04 -0.02 0.05 -0.04 2.02 1.97 1r6aA1 PRO 136 HG2 -0.05 0.02 -0.00 -0.04 2.03 1.95 1r6aA1 PRO 136 HG3 -0.02 -0.00 0.03 -0.04 2.03 2.00 1r6aA1 PRO 136 HD2 0.05 0.04 0.18 -0.04 3.68 3.91 1r6aA1 PRO 136 HD3 0.04 0.12 0.12 -0.04 3.65 3.88 1r6aA1 PRO 137 HA -2.78 -0.03 0.47 -0.51 4.44 1.59 1r6aA1 PRO 137 HB2 -0.68 -0.01 0.09 -0.04 2.28 1.63 1r6aA1 PRO 137 HB3 -1.78 0.07 0.00 -0.04 2.02 0.26 1r6aA1 PRO 137 HG2 -0.39 0.10 0.08 -0.04 2.03 1.78 1r6aA1 PRO 137 HG3 -0.66 0.03 -0.03 -0.04 2.03 1.34 1r6aA1 PRO 137 HD2 -0.29 0.05 0.21 -0.04 3.68 3.60 1r6aA1 PRO 137 HD3 -0.21 0.15 0.25 -0.04 3.65 3.80 1r6aA1 GLU 138 H -1.49 0.09 0.16 -0.55 8.60 6.82 1r6aA1 GLU 138 HA -0.21 0.09 0.78 -0.75 4.29 4.19 1r6aA1 GLU 138 HB2 0.19 -0.03 0.01 -0.04 2.09 2.22 1r6aA1 GLU 138 HB3 0.02 0.01 0.05 -0.04 1.99 2.02 1r6aA1 GLU 138 HG2 -0.04 0.01 -0.04 -0.04 2.34 2.23 1r6aA1 GLU 138 HG3 -0.01 0.09 -0.02 -0.04 2.34 2.36 1r6aA1 ARG 139 H -0.07 0.07 0.11 -0.55 8.46 8.02 1r6aA1 ARG 139 HA -0.03 0.12 0.44 -0.75 4.34 4.12 1r6aA1 ARG 139 HB2 -0.01 0.00 0.06 -0.04 1.90 1.90 1r6aA1 ARG 139 HB3 -0.04 0.01 0.12 -0.04 1.80 1.85 1r6aA1 ARG 139 HG2 -0.01 -0.04 0.11 -0.04 1.67 1.69 1r6aA1 ARG 139 HG3 0.01 -0.00 -0.19 -0.04 1.67 1.44 1r6aA1 ARG 139 HD2 -0.01 0.00 -0.02 -0.04 3.22 3.15 1r6aA1 ARG 139 HD3 -0.02 0.01 0.02 -0.04 3.22 3.20 1r6aA1 CYS 140 H 0.06 0.29 0.22 -0.55 8.50 8.52 1r6aA1 CYS 140 HA 0.06 0.00 0.63 -0.75 4.58 4.52 1r6aA1 CYS 140 HB2 0.10 0.07 0.10 -0.04 2.97 3.20 1r6aA1 CYS 140 HB3 0.18 0.07 -0.33 -0.04 2.97 2.85 1r6aA1 ASP 141 H 0.04 0.31 0.36 -0.55 8.40 8.56 1r6aA1 ASP 141 HA 0.03 0.07 0.77 -0.75 4.63 4.75 1r6aA1 ASP 141 HB2 0.01 0.29 0.18 -0.04 2.71 3.14 1r6aA1 ASP 141 HB3 0.00 -0.01 0.09 -0.04 2.70 2.74 1r6aA1 THR 142 H 0.04 0.46 0.27 -0.55 8.28 8.49 1r6aA1 THR 142 HA 0.02 0.31 0.97 -0.75 4.39 4.94 1r6aA1 THR 142 HB -0.02 -0.02 -0.06 -0.04 4.32 4.17 1r6aA1 THR 142 HG23 -0.02 -0.03 -0.04 -0.04 1.22 1.09 1r6aA1 LEU 143 H 0.06 0.93 0.34 -0.55 8.37 9.16 1r6aA1 LEU 143 HA 0.03 0.15 1.10 -0.75 4.35 4.88 1r6aA1 LEU 143 HB2 0.09 0.07 -0.09 -0.04 1.64 1.67 1r6aA1 LEU 143 HB3 0.05 0.02 0.05 -0.04 1.64 1.72 1r6aA1 LEU 143 HG -0.07 -0.06 -0.40 -0.04 1.64 1.08 1r6aA1 LEU 143 HD13 -0.20 0.02 0.02 -0.04 0.93 0.73 1r6aA1 LEU 143 HD23 -0.03 -0.00 -0.13 -0.04 0.89 0.68 1r6aA1 LEU 144 H 0.04 0.73 0.38 -0.55 8.37 8.98 1r6aA1 LEU 144 HA 0.21 0.25 1.00 -0.75 4.35 5.06 1r6aA1 LEU 144 HB2 0.29 -0.11 0.06 -0.04 1.64 1.84 1r6aA1 LEU 144 HB3 0.68 -0.03 -0.01 -0.04 1.64 2.24 1r6aA1 LEU 144 HG 0.09 0.03 -0.28 -0.04 1.64 1.44 1r6aA1 LEU 144 HD13 0.15 -0.02 -0.21 -0.04 0.93 0.80 1r6aA1 LEU 144 HD23 -0.03 0.02 -0.24 -0.04 0.89 0.60 1r6aA1 CYS 145 H 0.39 0.68 0.36 -0.55 8.50 9.38 1r6aA1 CYS 145 HA -0.10 0.22 0.80 -0.75 4.58 4.76 1r6aA1 CYS 145 HB2 -0.12 0.09 -0.18 -0.04 2.97 2.72 1r6aA1 CYS 145 HB3 -0.00 -0.01 0.16 -0.04 2.97 3.08 1r6aA1 ASP 146 H -0.30 0.44 0.12 -0.55 8.40 8.11 1r6aA1 ASP 146 HA -0.11 0.13 0.87 -0.75 4.63 4.76 1r6aA1 ASP 146 HB2 -1.94 -0.05 -0.11 -0.04 2.71 0.57 1r6aA1 ASP 146 HB3 -0.70 0.08 0.08 -0.04 2.70 2.11 1r6aA1 ILE 147 H -0.12 0.13 -0.10 -0.55 8.25 7.61 1r6aA1 ILE 147 HA -0.08 0.11 0.75 -0.75 4.18 4.21 1r6aA1 ILE 147 HB -0.09 0.05 0.07 -0.04 1.89 1.88 1r6aA1 ILE 147 HG12 -0.10 -0.03 0.04 -0.04 1.49 1.36 1r6aA1 ILE 147 HG13 -0.16 0.07 0.01 -0.04 1.21 1.09 1r6aA1 ILE 147 HG23 0.07 -0.01 -0.10 -0.04 0.93 0.84 1r6aA1 ILE 147 HD13 -0.19 -0.01 -0.09 -0.04 0.88 0.55 1r6aA1 GLY 148 H -0.00 0.09 0.03 -0.55 8.43 8.00 1r6aA1 GLY 148 HA2 0.02 0.00 0.30 -0.51 4.01 3.82 1r6aA1 GLY 148 HA3 -0.01 0.11 0.51 -0.51 4.01 4.11 1r6aA1 GLU 149 H 0.03 0.13 0.11 -0.55 8.60 8.33 1r6aA1 GLU 149 HA 0.04 0.10 0.67 -0.75 4.29 4.35 1r6aA1 GLU 149 HB2 0.03 -0.05 0.12 -0.04 2.09 2.15 1r6aA1 GLU 149 HB3 0.03 -0.01 0.11 -0.04 1.99 2.07 1r6aA1 GLU 149 HG2 0.04 0.16 -0.07 -0.04 2.34 2.42 1r6aA1 GLU 149 HG3 0.05 -0.01 0.06 -0.04 2.34 2.40 1r6aA1 SER 150 H 0.05 0.14 0.17 -0.55 8.46 8.27 1r6aA1 SER 150 HA 0.06 0.05 0.53 -0.75 4.49 4.38 1r6aA1 SER 150 HB2 0.12 0.04 0.03 -0.04 3.95 4.10 1r6aA1 SER 150 HB3 0.10 0.01 0.08 -0.04 3.93 4.07 1r6aA1 SER 151 H 0.06 0.18 0.13 -0.55 8.46 8.29 1r6aA1 SER 151 HA 0.02 0.26 0.86 -0.75 4.49 4.88 1r6aA1 SER 151 HB2 0.02 0.10 -0.13 -0.04 3.95 3.89 1r6aA1 SER 151 HB3 0.02 -0.05 0.03 -0.04 3.93 3.90 1r6aA1 PRO 152 HA 0.00 0.13 0.41 -0.51 4.44 4.47 1r6aA1 PRO 152 HB2 -0.02 -0.02 0.04 -0.04 2.28 2.24 1r6aA1 PRO 152 HB3 -0.04 0.09 0.12 -0.04 2.02 2.15 1r6aA1 PRO 152 HG2 -0.03 0.05 0.08 -0.04 2.03 2.09 1r6aA1 PRO 152 HG3 -0.04 0.09 0.06 -0.04 2.03 2.10 1r6aA1 PRO 152 HD2 -0.00 0.07 0.22 -0.04 3.68 3.92 1r6aA1 PRO 152 HD3 0.00 0.20 0.17 -0.04 3.65 3.98 1r6aA1 ASN 153 H 0.01 0.04 -0.43 -0.55 8.53 7.60 1r6aA1 ASN 153 HA 0.02 0.26 0.75 -0.75 4.76 5.03 1r6aA1 ASN 153 HB2 0.00 0.11 0.05 -0.04 2.88 3.00 1r6aA1 ASN 153 HB3 0.01 -0.05 0.16 -0.04 2.79 2.87 1r6aA1 ASN 153 HD21 0.00 0.03 0.01 -0.04 7.03 7.03 1r6aA1 ASN 153 HD22 0.00 0.08 0.01 -0.04 7.74 7.80 1r6aA1 PRO 154 HA 0.05 0.07 0.41 -0.51 4.44 4.46 1r6aA1 PRO 154 HB2 0.13 -0.02 0.02 -0.04 2.28 2.37 1r6aA1 PRO 154 HB3 0.24 0.09 0.10 -0.04 2.02 2.40 1r6aA1 PRO 154 HG2 0.07 -0.02 0.07 -0.04 2.03 2.11 1r6aA1 PRO 154 HG3 0.12 0.10 0.09 -0.04 2.03 2.30 1r6aA1 PRO 154 HD2 0.04 0.09 0.32 -0.04 3.68 4.08 1r6aA1 PRO 154 HD3 0.07 0.39 0.22 -0.04 3.65 4.29 1r6aA1 THR 155 H 0.02 0.14 -0.32 -0.55 8.28 7.57 1r6aA1 THR 155 HA -0.01 0.11 0.62 -0.75 4.39 4.35 1r6aA1 THR 155 HB -0.00 0.05 0.05 -0.04 4.32 4.37 1r6aA1 THR 155 HG23 0.01 0.02 0.00 -0.04 1.22 1.21 1r6aA1 VAL 156 H 0.00 0.18 -0.12 -0.55 8.24 7.76 1r6aA1 VAL 156 HA -0.01 0.09 0.44 -0.75 4.13 3.89 1r6aA1 VAL 156 HB 0.01 0.17 0.17 -0.04 2.12 2.43 1r6aA1 VAL 156 HG13 -0.00 0.01 -0.08 -0.04 0.97 0.86 1r6aA1 VAL 156 HG23 -0.00 -0.01 0.06 -0.04 0.95 0.96 1r6aA1 GLU 157 H 0.00 0.34 -0.16 -0.55 8.60 8.24 1r6aA1 GLU 157 HA -0.00 0.11 0.40 -0.75 4.29 4.04 1r6aA1 GLU 157 HB2 -0.03 0.07 0.06 -0.04 2.09 2.15 1r6aA1 GLU 157 HB3 -0.02 -0.04 -0.04 -0.04 1.99 1.85 1r6aA1 GLU 157 HG2 0.03 -0.01 0.09 -0.04 2.34 2.41 1r6aA1 GLU 157 HG3 0.03 0.19 -0.00 -0.04 2.34 2.52 1r6aA1 ALA 158 H -0.05 0.42 -0.25 -0.55 8.40 7.97 1r6aA1 ALA 158 HA -0.09 0.02 0.41 -0.75 4.34 3.92 1r6aA1 ALA 158 HB3 -0.06 0.04 0.14 -0.04 1.41 1.49 1r6aA1 GLY 159 H -0.03 0.40 -0.42 -0.55 8.43 7.84 1r6aA1 GLY 159 HA2 -0.02 0.03 0.45 -0.51 4.01 3.96 1r6aA1 GLY 159 HA3 -0.02 0.09 0.31 -0.51 4.01 3.88 1r6aA1 ARG 160 H -0.02 0.47 0.02 -0.55 8.46 8.38 1r6aA1 ARG 160 HA -0.01 0.00 0.39 -0.75 4.34 3.97 1r6aA1 ARG 160 HB2 -0.00 0.10 0.20 -0.04 1.90 2.16 1r6aA1 ARG 160 HB3 0.02 -0.11 0.05 -0.04 1.80 1.71 1r6aA1 ARG 160 HG2 -0.02 -0.05 0.06 -0.04 1.67 1.63 1r6aA1 ARG 160 HG3 -0.01 0.15 0.11 -0.04 1.67 1.88 1r6aA1 ARG 160 HD2 0.01 0.05 -0.03 -0.04 3.22 3.21 1r6aA1 ARG 160 HD3 0.01 -0.15 0.09 -0.04 3.22 3.12 1r6aA1 THR 161 H -0.02 0.71 -0.17 -0.55 8.28 8.25 1r6aA1 THR 161 HA -0.01 0.01 0.40 -0.75 4.39 4.04 1r6aA1 THR 161 HB -0.06 0.12 0.14 -0.04 4.32 4.47 1r6aA1 THR 161 HG23 -0.07 0.02 -0.14 -0.04 1.22 0.99 1r6aA1 LEU 162 H -0.02 0.53 -0.09 -0.55 8.37 8.23 1r6aA1 LEU 162 HA -0.02 -0.01 0.41 -0.75 4.35 3.97 1r6aA1 LEU 162 HB2 -0.01 0.12 0.18 -0.04 1.64 1.89 1r6aA1 LEU 162 HB3 -0.01 -0.03 0.03 -0.04 1.64 1.58 1r6aA1 LEU 162 HG -0.04 0.19 0.14 -0.04 1.64 1.89 1r6aA1 LEU 162 HD13 -0.03 -0.05 -0.04 -0.04 0.93 0.77 1r6aA1 LEU 162 HD23 -0.04 -0.03 -0.14 -0.04 0.89 0.64 1r6aA1 ARG 163 H 0.03 0.60 -0.09 -0.55 8.46 8.44 1r6aA1 ARG 163 HA 0.10 0.01 0.36 -0.75 4.34 4.07 1r6aA1 ARG 163 HB2 0.10 0.15 0.15 -0.04 1.90 2.26 1r6aA1 ARG 163 HB3 0.33 -0.05 -0.01 -0.04 1.80 2.03 1r6aA1 ARG 163 HG2 -0.02 -0.01 0.04 -0.04 1.67 1.63 1r6aA1 ARG 163 HG3 -0.03 0.10 -0.01 -0.04 1.67 1.68 1r6aA1 ARG 163 HD2 -0.16 -0.02 -0.03 -0.04 3.22 2.96 1r6aA1 ARG 163 HD3 -0.30 -0.03 -0.01 -0.04 3.22 2.83 1r6aA1 VAL 164 H 0.11 0.43 -0.34 -0.55 8.24 7.89 1r6aA1 VAL 164 HA -0.05 -0.02 0.45 -0.75 4.13 3.76 1r6aA1 VAL 164 HB 0.02 0.20 0.22 -0.04 2.12 2.52 1r6aA1 VAL 164 HG13 -0.03 0.02 -0.11 -0.04 0.97 0.80 1r6aA1 VAL 164 HG23 0.05 0.02 -0.03 -0.04 0.95 0.96 1r6aA1 LEU 165 H 0.01 0.47 0.04 -0.55 8.37 8.34 1r6aA1 LEU 165 HA 0.02 0.04 0.42 -0.75 4.35 4.07 1r6aA1 LEU 165 HB2 -0.03 0.03 0.16 -0.04 1.64 1.76 1r6aA1 LEU 165 HB3 -0.07 -0.01 -0.03 -0.04 1.64 1.49 1r6aA1 LEU 165 HG -0.04 0.17 0.00 -0.04 1.64 1.73 1r6aA1 LEU 165 HD13 -0.12 -0.03 -0.08 -0.04 0.93 0.65 1r6aA1 LEU 165 HD23 -0.07 -0.00 -0.06 -0.04 0.89 0.72 1r6aA1 ASN 166 H 0.02 0.69 -0.08 -0.55 8.53 8.62 1r6aA1 ASN 166 HA 0.02 0.02 0.39 -0.75 4.76 4.44 1r6aA1 ASN 166 HB2 0.05 0.10 0.10 -0.04 2.88 3.09 1r6aA1 ASN 166 HB3 0.03 -0.01 0.00 -0.04 2.79 2.78 1r6aA1 ASN 166 HD21 0.01 -0.09 -0.07 -0.04 7.03 6.83 1r6aA1 ASN 166 HD22 0.03 0.00 -0.17 -0.04 7.74 7.55 1r6aA1 LEU 167 H 0.02 0.41 -0.27 -0.55 8.37 7.98 1r6aA1 LEU 167 HA 0.03 0.04 0.36 -0.75 4.35 4.02 1r6aA1 LEU 167 HB2 -0.18 0.21 0.24 -0.04 1.64 1.86 1r6aA1 LEU 167 HB3 -0.21 0.06 0.18 -0.04 1.64 1.62 1r6aA1 LEU 167 HG -0.47 0.00 -0.06 -0.04 1.64 1.07 1r6aA1 LEU 167 HD13 -0.83 -0.06 -0.10 -0.04 0.93 -0.10 1r6aA1 LEU 167 HD23 -0.20 0.01 -0.16 -0.04 0.89 0.50 1r6aA1 VAL 168 H -0.04 0.62 -0.05 -0.55 8.24 8.22 1r6aA1 VAL 168 HA -0.02 -0.01 0.29 -0.75 4.13 3.64 1r6aA1 VAL 168 HB -0.07 -0.04 -0.03 -0.04 2.12 1.94 1r6aA1 VAL 168 HG13 -0.08 0.09 0.03 -0.04 0.97 0.96 1r6aA1 VAL 168 HG23 0.10 0.04 -0.03 -0.04 0.95 1.03 1r6aA1 GLU 169 H 0.04 0.56 -0.23 -0.55 8.60 8.43 1r6aA1 GLU 169 HA -0.04 0.01 0.38 -0.75 4.29 3.88 1r6aA1 GLU 169 HB2 0.04 0.02 0.12 -0.04 2.09 2.23 1r6aA1 GLU 169 HB3 0.05 0.10 0.10 -0.04 1.99 2.19 1r6aA1 GLU 169 HG2 0.09 0.02 -0.06 -0.04 2.34 2.35 1r6aA1 GLU 169 HG3 0.14 0.01 0.07 -0.04 2.34 2.51 1r6aA1 ASN 170 H 0.12 0.45 -0.42 -0.55 8.53 8.14 1r6aA1 ASN 170 HA 0.03 0.02 0.46 -0.75 4.76 4.51 1r6aA1 ASN 170 HB2 0.22 0.33 0.19 -0.04 2.88 3.58 1r6aA1 ASN 170 HB3 -0.03 -0.09 0.10 -0.04 2.79 2.73 1r6aA1 ASN 170 HD21 0.01 -0.10 0.01 -0.04 7.03 6.91 1r6aA1 ASN 170 HD22 0.01 0.00 0.04 -0.04 7.74 7.75 1r6aA1 TRP 171 H 0.30 0.47 -0.32 -0.55 7.97 7.87 1r6aA1 TRP 171 HA -0.03 0.15 0.87 -0.75 4.62 4.86 1r6aA1 TRP 171 HB2 -0.07 0.02 0.05 -0.04 3.23 3.19 1r6aA1 TRP 171 HB3 -0.04 -0.07 0.07 -0.04 3.23 3.15 1r6aA1 TRP 171 HD1 -0.07 0.33 -0.11 -0.04 7.22 7.32 1r6aA1 TRP 171 HE1 -0.09 0.07 -0.11 -0.04 10.20 10.03 1r6aA1 TRP 171 HE3 -0.02 0.09 0.03 -0.04 7.59 7.65 1r6aA1 TRP 171 HZ2 -0.05 0.08 -0.21 -0.04 7.44 7.22 1r6aA1 TRP 171 HZ3 -0.02 0.02 0.01 -0.04 7.13 7.10 1r6aA1 TRP 171 HH2 -0.02 0.02 -0.03 -0.04 7.19 7.11 1r6aA1 LEU 172 H 0.06 0.33 -0.10 -0.55 8.37 8.11 1r6aA1 LEU 172 HA 0.04 0.00 0.65 -0.75 4.35 4.29 1r6aA1 LEU 172 HB2 -0.33 0.06 0.12 -0.04 1.64 1.45 1r6aA1 LEU 172 HB3 -0.28 0.06 -0.03 -0.04 1.64 1.35 1r6aA1 LEU 172 HG -0.21 0.18 -0.15 -0.04 1.64 1.42 1r6aA1 LEU 172 HD13 -0.90 -0.01 -0.12 -0.04 0.93 -0.14 1r6aA1 LEU 172 HD23 -0.19 -0.02 -0.18 -0.04 0.89 0.46 1r6aA1 SER 173 H 0.09 0.03 0.06 -0.55 8.46 8.09 1r6aA1 SER 173 HA 0.11 0.29 0.94 -0.75 4.49 5.09 1r6aA1 SER 173 HB2 0.04 -0.05 0.17 -0.04 3.95 4.07 1r6aA1 SER 173 HB3 0.04 0.12 -0.11 -0.04 3.93 3.93 1r6aA1 ASN 174 H 0.05 0.07 0.13 -0.55 8.53 8.23 1r6aA1 ASN 174 HA 0.05 0.09 0.37 -0.75 4.76 4.52 1r6aA1 ASN 174 HB2 0.03 -0.13 0.22 -0.04 2.88 2.96 1r6aA1 ASN 174 HB3 0.03 0.03 0.15 -0.04 2.79 2.95 1r6aA1 ASN 174 HD21 0.03 0.06 0.02 -0.04 7.03 7.09 1r6aA1 ASN 174 HD22 0.03 -0.09 0.01 -0.04 7.74 7.65 1r6aA1 ASN 175 H 0.04 0.07 0.02 -0.55 8.53 8.11 1r6aA1 ASN 175 HA 0.07 0.32 0.83 -0.75 4.76 5.22 1r6aA1 ASN 175 HB2 0.01 -0.05 0.18 -0.04 2.88 2.98 1r6aA1 ASN 175 HB3 0.01 0.05 0.15 -0.04 2.79 2.95 1r6aA1 ASN 175 HD21 0.02 -0.04 -0.04 -0.04 7.03 6.92 1r6aA1 ASN 175 HD22 0.02 0.08 -0.01 -0.04 7.74 7.79 1r6aA1 THR 176 H 0.10 0.16 -0.60 -0.55 8.28 7.39 1r6aA1 THR 176 HA 0.04 0.15 0.49 -0.75 4.39 4.32 1r6aA1 THR 176 HB 0.14 0.04 -0.03 -0.04 4.32 4.43 1r6aA1 THR 176 HG23 0.09 0.06 -0.27 -0.04 1.22 1.07 1r6aA1 GLN 177 H -0.00 0.70 0.53 -0.55 8.47 9.15 1r6aA1 GLN 177 HA -0.25 0.10 0.66 -0.75 4.36 4.12 1r6aA1 GLN 177 HB2 -0.05 0.02 0.23 -0.04 2.15 2.31 1r6aA1 GLN 177 HB3 -0.13 -0.15 -0.08 -0.04 2.02 1.62 1r6aA1 GLN 177 HG2 -0.08 0.13 0.08 -0.04 2.40 2.49 1r6aA1 GLN 177 HG3 -0.08 0.22 0.04 -0.04 2.39 2.53 1r6aA1 GLN 177 HE21 -0.24 -0.01 -0.02 -0.04 6.97 6.67 1r6aA1 GLN 177 HE22 -0.22 0.18 -0.02 -0.04 7.69 7.60 1r6aA1 PHE 178 H -0.70 0.15 0.27 -0.55 8.34 7.51 1r6aA1 PHE 178 HA -0.13 0.19 0.73 -0.75 4.62 4.66 1r6aA1 PHE 178 HB2 -0.27 -0.01 -0.00 -0.04 3.15 2.83 1r6aA1 PHE 178 HB3 -0.22 0.04 -0.24 -0.04 3.06 2.60 1r6aA1 PHE 178 HD2 -0.48 0.10 -0.39 -0.04 7.28 6.47 1r6aA1 PHE 178 HE2 -1.15 0.07 -0.30 -0.04 7.38 5.96 1r6aA1 PHE 178 HZ -0.48 0.25 -0.30 -0.04 7.32 6.75 1r6aA1 CYS 179 H 0.10 0.54 0.26 -0.55 8.50 8.85 1r6aA1 CYS 179 HA -0.03 0.27 0.77 -0.75 4.58 4.83 1r6aA1 CYS 179 HB2 -0.21 0.01 -0.19 -0.04 2.97 2.54 1r6aA1 CYS 179 HB3 -0.09 -0.10 0.10 -0.04 2.97 2.83 1r6aA1 VAL 180 H 0.22 0.70 0.20 -0.55 8.24 8.81 1r6aA1 VAL 180 HA 0.27 0.27 1.26 -0.75 4.13 5.18 1r6aA1 VAL 180 HB 0.27 0.00 0.07 -0.04 2.12 2.42 1r6aA1 VAL 180 HG13 0.08 0.03 -0.13 -0.04 0.97 0.91 1r6aA1 VAL 180 HG23 0.03 -0.02 -0.23 -0.04 0.95 0.69 1r6aA1 LYS 181 H 0.16 0.60 0.34 -0.55 8.42 8.97 1r6aA1 LYS 181 HA -0.92 0.05 0.44 -0.75 4.32 3.13 1r6aA1 LYS 181 HB2 -0.05 -0.03 0.08 -0.04 1.87 1.83 1r6aA1 LYS 181 HB3 -0.08 0.00 0.03 -0.04 1.79 1.70 1r6aA1 LYS 181 HG2 -0.19 -0.10 -0.40 -0.04 1.46 0.73 1r6aA1 LYS 181 HG3 -0.51 -0.00 -0.17 -0.04 1.46 0.73 1r6aA1 LYS 181 HD2 0.03 -0.02 -0.16 -0.04 1.69 1.50 1r6aA1 LYS 181 HD3 -0.06 0.03 -0.56 -0.04 1.68 1.04 1r6aA1 LYS 181 HE2 -0.02 -0.07 -0.15 -0.04 2.99 2.70 1r6aA1 LYS 181 HE3 -0.00 -0.03 -0.12 -0.04 2.99 2.80 1r6aA1 VAL 182 H -0.30 0.71 0.25 -0.55 8.24 8.34 1r6aA1 VAL 182 HA -0.06 0.12 0.78 -0.75 4.13 4.21 1r6aA1 VAL 182 HB -0.03 0.03 0.14 -0.04 2.12 2.22 1r6aA1 VAL 182 HG13 -0.07 -0.03 -0.20 -0.04 0.97 0.63 1r6aA1 VAL 182 HG23 0.04 0.04 -0.14 -0.04 0.95 0.85 1r6aA1 LEU 183 H -0.06 0.26 -0.12 -0.55 8.37 7.90 1r6aA1 LEU 183 HA -0.02 0.03 0.29 -0.75 4.35 3.89 1r6aA1 LEU 183 HB2 -0.02 0.08 -0.01 -0.04 1.64 1.65 1r6aA1 LEU 183 HB3 -0.03 -0.07 0.03 -0.04 1.64 1.53 1r6aA1 LEU 183 HG 0.02 -0.04 -0.38 -0.04 1.64 1.20 1r6aA1 LEU 183 HD13 0.06 0.02 -0.15 -0.04 0.93 0.82 1r6aA1 LEU 183 HD23 0.02 -0.03 -0.31 -0.04 0.89 0.53 1r6aA1 ASN 184 H -0.08 0.13 -0.26 -0.55 8.53 7.77 1r6aA1 ASN 184 HA -0.18 0.24 0.75 -0.75 4.76 4.82 1r6aA1 ASN 184 HB2 -0.12 0.02 -0.13 -0.04 2.88 2.61 1r6aA1 ASN 184 HB3 -0.20 -0.02 -0.00 -0.04 2.79 2.53 1r6aA1 ASN 184 HD21 -0.45 -0.01 0.02 -0.04 7.03 6.54 1r6aA1 ASN 184 HD22 -0.12 0.01 0.01 -0.04 7.74 7.60 1r6aA1 PRO 185 HA -0.11 0.11 0.47 -0.51 4.44 4.40 1r6aA1 PRO 185 HB2 -0.01 -0.01 -0.02 -0.04 2.28 2.20 1r6aA1 PRO 185 HB3 -0.02 0.07 -0.02 -0.04 2.02 2.00 1r6aA1 PRO 185 HG2 -0.01 -0.06 -0.07 -0.04 2.03 1.85 1r6aA1 PRO 185 HG3 0.14 0.17 -0.00 -0.04 2.03 2.29 1r6aA1 PRO 185 HD2 -0.04 0.04 0.09 -0.04 3.68 3.73 1r6aA1 PRO 185 HD3 0.00 0.39 -0.29 -0.04 3.65 3.71 1r6aA1 TYR 186 H -0.54 0.06 -0.26 -0.55 8.29 7.00 1r6aA1 TYR 186 HA -0.11 0.22 0.49 -0.75 4.56 4.41 1r6aA1 TYR 186 HB2 -0.13 -0.16 0.02 -0.04 3.06 2.75 1r6aA1 TYR 186 HB3 -0.44 0.11 -0.03 -0.04 2.98 2.58 1r6aA1 TYR 186 HD2 -0.53 0.05 -0.19 -0.04 7.15 6.43 1r6aA1 TYR 186 HE2 0.13 0.03 -0.09 -0.04 6.85 6.88 1r6aA1 MET 187 H -0.49 0.07 -0.22 -0.55 8.47 7.29 1r6aA1 MET 187 HA 0.00 0.15 0.41 -0.75 4.52 4.33 1r6aA1 MET 187 HB2 -0.20 0.04 0.11 -0.04 2.15 2.05 1r6aA1 MET 187 HB3 -0.08 -0.06 0.01 -0.04 2.03 1.86 1r6aA1 MET 187 HG2 -0.44 -0.07 0.02 -0.04 2.63 2.10 1r6aA1 MET 187 HG3 -0.12 0.18 0.08 -0.04 2.56 2.65 1r6aA1 MET 187 HE3 0.03 -0.02 -0.16 -0.04 2.10 1.90 1r6aA1 PRO 188 HA -0.01 0.06 0.21 -0.51 4.44 4.18 1r6aA1 PRO 188 HB2 -0.00 0.03 0.01 -0.04 2.28 2.27 1r6aA1 PRO 188 HB3 0.01 0.09 0.12 -0.04 2.02 2.19 1r6aA1 PRO 188 HG2 0.01 0.02 0.10 -0.04 2.03 2.13 1r6aA1 PRO 188 HG3 0.03 0.17 0.13 -0.04 2.03 2.31 1r6aA1 PRO 188 HD2 0.00 0.03 0.18 -0.04 3.68 3.85 1r6aA1 PRO 188 HD3 0.05 0.19 0.26 -0.04 3.65 4.10 1r6aA1 SER 189 H -0.03 0.10 -0.20 -0.55 8.46 7.78 1r6aA1 SER 189 HA -0.03 0.05 0.75 -0.75 4.49 4.51 1r6aA1 SER 189 HB2 -0.03 0.03 0.02 -0.04 3.95 3.93 1r6aA1 SER 189 HB3 -0.02 0.02 0.09 -0.04 3.93 3.98 1r6aA1 VAL 190 H -0.07 0.09 -0.28 -0.55 8.24 7.43 1r6aA1 VAL 190 HA -0.08 0.02 0.32 -0.75 4.13 3.63 1r6aA1 VAL 190 HB -0.12 0.12 0.05 -0.04 2.12 2.14 1r6aA1 VAL 190 HG13 -0.11 0.04 -0.11 -0.04 0.97 0.75 1r6aA1 VAL 190 HG23 -0.10 0.01 0.09 -0.04 0.95 0.91 1r6aA1 ILE 191 H -0.06 0.45 -0.24 -0.55 8.25 7.85 1r6aA1 ILE 191 HA -0.07 0.07 0.32 -0.75 4.18 3.75 1r6aA1 ILE 191 HB -0.03 -0.04 -0.01 -0.04 1.89 1.78 1r6aA1 ILE 191 HG12 -0.03 0.01 -0.01 -0.04 1.49 1.43 1r6aA1 ILE 191 HG13 -0.04 0.08 -0.24 -0.04 1.21 0.97 1r6aA1 ILE 191 HG23 -0.02 -0.02 -0.18 -0.04 0.93 0.67 1r6aA1 ILE 191 HD13 0.02 -0.04 -0.05 -0.04 0.88 0.76 1r6aA1 GLU 192 H -0.04 0.35 -0.25 -0.55 8.60 8.11 1r6aA1 GLU 192 HA -0.04 -0.02 0.38 -0.75 4.29 3.86 1r6aA1 GLU 192 HB2 -0.03 -0.03 0.16 -0.04 2.09 2.15 1r6aA1 GLU 192 HB3 -0.04 0.21 0.25 -0.04 1.99 2.37 1r6aA1 GLU 192 HG2 -0.03 0.02 -0.23 -0.04 2.34 2.06 1r6aA1 GLU 192 HG3 -0.03 -0.05 0.02 -0.04 2.34 2.24 1r6aA1 LYS 193 H -0.07 0.63 -0.07 -0.55 8.42 8.36 1r6aA1 LYS 193 HA -0.07 0.02 0.41 -0.75 4.32 3.93 1r6aA1 LYS 193 HB2 -0.06 0.01 0.09 -0.04 1.87 1.87 1r6aA1 LYS 193 HB3 -0.10 0.06 0.09 -0.04 1.79 1.80 1r6aA1 LYS 193 HG2 -0.06 -0.02 -0.03 -0.04 1.46 1.31 1r6aA1 LYS 193 HG3 -0.12 0.01 -0.19 -0.04 1.46 1.13 1r6aA1 LYS 193 HD2 -0.07 -0.07 0.17 -0.04 1.69 1.68 1r6aA1 LYS 193 HD3 -0.04 -0.00 0.03 -0.04 1.68 1.63 1r6aA1 LYS 193 HE2 -0.05 0.02 -0.06 -0.04 2.99 2.86 1r6aA1 LYS 193 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.93 1r6aA1 MET 194 H -0.14 0.66 -0.13 -0.55 8.47 8.30 1r6aA1 MET 194 HA -0.41 0.02 0.37 -0.75 4.52 3.75 1r6aA1 MET 194 HB2 -0.16 0.14 0.18 -0.04 2.15 2.27 1r6aA1 MET 194 HB3 -0.25 -0.07 -0.06 -0.04 2.03 1.61 1r6aA1 MET 194 HG2 -0.19 0.09 0.01 -0.04 2.63 2.50 1r6aA1 MET 194 HG3 -0.18 -0.06 -0.05 -0.04 2.56 2.23 1r6aA1 MET 194 HE3 -1.02 -0.01 -0.07 -0.04 2.10 0.96 1r6aA1 GLU 195 H -0.11 0.55 -0.23 -0.55 8.60 8.26 1r6aA1 GLU 195 HA -0.08 -0.05 0.43 -0.75 4.29 3.84 1r6aA1 GLU 195 HB2 -0.05 0.23 0.19 -0.04 2.09 2.42 1r6aA1 GLU 195 HB3 -0.04 -0.06 0.06 -0.04 1.99 1.91 1r6aA1 GLU 195 HG2 -0.04 -0.17 0.08 -0.04 2.34 2.16 1r6aA1 GLU 195 HG3 -0.06 0.44 0.13 -0.04 2.34 2.81 1r6aA1 ALA 196 H -0.08 0.39 -0.19 -0.55 8.40 7.97 1r6aA1 ALA 196 HA -0.03 0.01 0.44 -0.75 4.34 4.01 1r6aA1 ALA 196 HB3 -0.04 0.04 0.14 -0.04 1.41 1.51 1r6aA1 LEU 197 H -0.15 0.57 0.02 -0.55 8.37 8.27 1r6aA1 LEU 197 HA 0.08 0.02 0.36 -0.75 4.35 4.05 1r6aA1 LEU 197 HB2 -0.64 0.05 0.16 -0.04 1.64 1.17 1r6aA1 LEU 197 HB3 -0.80 0.04 -0.07 -0.04 1.64 0.77 1r6aA1 LEU 197 HG -0.16 0.04 0.02 -0.04 1.64 1.49 1r6aA1 LEU 197 HD13 -0.37 -0.02 -0.08 -0.04 0.93 0.43 1r6aA1 LEU 197 HD23 0.08 0.00 -0.01 -0.04 0.89 0.93 1r6aA1 GLN 198 H -0.22 0.73 -0.09 -0.55 8.47 8.35 1r6aA1 GLN 198 HA 0.27 0.29 0.37 -0.75 4.36 4.53 1r6aA1 GLN 198 HB2 -0.13 0.00 0.07 -0.04 2.15 2.04 1r6aA1 GLN 198 HB3 -0.02 -0.02 0.10 -0.04 2.02 2.04 1r6aA1 GLN 198 HG2 0.13 -0.07 -0.08 -0.04 2.40 2.34 1r6aA1 GLN 198 HG3 0.19 0.31 -0.11 -0.04 2.39 2.74 1r6aA1 GLN 198 HE21 0.06 -0.08 -0.03 -0.04 6.97 6.88 1r6aA1 GLN 198 HE22 0.11 0.26 0.12 -0.04 7.69 8.14 1r6aA1 ARG 199 H 0.01 0.45 -0.26 -0.55 8.46 8.10 1r6aA1 ARG 199 HA 0.04 -0.06 0.44 -0.75 4.34 4.01 1r6aA1 ARG 199 HB2 0.00 0.25 0.31 -0.04 1.90 2.42 1r6aA1 ARG 199 HB3 0.01 0.05 0.13 -0.04 1.80 1.95 1r6aA1 ARG 199 HG2 0.01 -0.03 0.04 -0.04 1.67 1.64 1r6aA1 ARG 199 HG3 0.02 -0.06 0.11 -0.04 1.67 1.70 1r6aA1 ARG 199 HD2 0.00 -0.08 0.02 -0.04 3.22 3.13 1r6aA1 ARG 199 HD3 0.00 -0.04 0.04 -0.04 3.22 3.18 1r6aA1 LYS 200 H 0.07 0.42 -0.11 -0.55 8.42 8.24 1r6aA1 LYS 200 HA -0.04 0.03 0.62 -0.75 4.32 4.17 1r6aA1 LYS 200 HB2 0.02 -0.08 0.05 -0.04 1.87 1.81 1r6aA1 LYS 200 HB3 0.16 0.03 0.13 -0.04 1.79 2.06 1r6aA1 LYS 200 HG2 -0.71 0.08 -0.15 -0.04 1.46 0.63 1r6aA1 LYS 200 HG3 -0.16 -0.05 0.07 -0.04 1.46 1.27 1r6aA1 LYS 200 HD2 0.03 -0.08 -0.02 -0.04 1.69 1.59 1r6aA1 LYS 200 HD3 0.20 -0.01 -0.03 -0.04 1.68 1.80 1r6aA1 LYS 200 HE2 0.12 0.10 -0.01 -0.04 2.99 3.16 1r6aA1 LYS 200 HE3 -0.02 -0.04 0.00 -0.04 2.99 2.89 1r6aA1 HIS 201 H 0.34 0.81 0.16 -0.55 8.41 9.18 1r6aA1 HIS 201 HA 0.17 0.20 1.01 -0.75 4.63 5.26 1r6aA1 HIS 201 HB2 0.45 0.00 -0.01 -0.04 3.26 3.66 1r6aA1 HIS 201 HB3 0.20 -0.04 0.12 -0.04 3.20 3.44 1r6aA1 HIS 201 HD2 0.08 0.11 0.00 -0.04 6.97 7.13 1r6aA1 HIS 201 HE1 0.08 -0.06 -0.02 -0.04 7.75 7.70 1r6aA1 GLY 202 H 0.28 0.49 0.08 -0.55 8.43 8.73 1r6aA1 GLY 202 HA2 0.23 0.04 0.45 -0.51 4.01 4.22 1r6aA1 GLY 202 HA3 0.22 -0.03 0.52 -0.51 4.01 4.21 1r6aA1 GLY 203 H 0.19 -0.01 0.28 -0.55 8.43 8.34 1r6aA1 GLY 203 HA2 0.12 0.00 0.55 -0.51 4.01 4.18 1r6aA1 GLY 203 HA3 0.37 0.09 0.65 -0.51 4.01 4.61 1r6aA1 ALA 204 H 0.32 0.45 0.31 -0.55 8.40 8.94 1r6aA1 ALA 204 HA 0.25 0.06 0.51 -0.75 4.34 4.41 1r6aA1 ALA 204 HB3 0.15 -0.06 -0.41 -0.04 1.41 1.04 1r6aA1 LEU 205 H 0.15 0.13 0.05 -0.55 8.37 8.15 1r6aA1 LEU 205 HA 0.25 0.24 0.61 -0.75 4.35 4.68 1r6aA1 LEU 205 HB2 0.09 -0.04 0.02 -0.04 1.64 1.68 1r6aA1 LEU 205 HB3 0.11 -0.01 -0.16 -0.04 1.64 1.54 1r6aA1 LEU 205 HG 0.00 -0.01 -0.12 -0.04 1.64 1.47 1r6aA1 LEU 205 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.78 1r6aA1 LEU 205 HD23 0.09 0.02 -0.27 -0.04 0.89 0.68 1r6aA1 VAL 206 H 0.24 0.49 0.26 -0.55 8.24 8.68 1r6aA1 VAL 206 HA 0.19 0.17 0.88 -0.75 4.13 4.62 1r6aA1 VAL 206 HB 0.39 -0.02 0.01 -0.04 2.12 2.46 1r6aA1 VAL 206 HG13 0.45 0.02 -0.13 -0.04 0.97 1.27 1r6aA1 VAL 206 HG23 0.20 0.02 -0.32 -0.04 0.95 0.82 1r6aA1 ARG 207 H 0.14 0.19 0.11 -0.55 8.46 8.34 1r6aA1 ARG 207 HA 0.11 0.13 0.76 -0.75 4.34 4.58 1r6aA1 ARG 207 HB2 -0.01 -0.01 0.01 -0.04 1.90 1.86 1r6aA1 ARG 207 HB3 -0.02 -0.02 0.08 -0.04 1.80 1.80 1r6aA1 ARG 207 HG2 -0.13 -0.01 -0.11 -0.04 1.67 1.39 1r6aA1 ARG 207 HG3 -0.15 0.02 -0.39 -0.04 1.67 1.11 1r6aA1 ARG 207 HD2 -0.03 0.01 0.08 -0.04 3.22 3.24 1r6aA1 ARG 207 HD3 -0.12 -0.05 -0.07 -0.04 3.22 2.95 1r6aA1 ASN 208 H -0.01 0.19 0.12 -0.55 8.53 8.29 1r6aA1 ASN 208 HA -1.30 0.23 0.73 -0.75 4.76 3.66 1r6aA1 ASN 208 HB2 -0.38 0.04 -0.01 -0.04 2.88 2.49 1r6aA1 ASN 208 HB3 -0.26 -0.06 0.11 -0.04 2.79 2.54 1r6aA1 ASN 208 HD21 -0.67 0.13 0.07 -0.04 7.03 6.51 1r6aA1 ASN 208 HD22 -1.74 -0.01 -0.04 -0.04 7.74 5.91 1r6aA1 PRO 209 HA -0.31 0.14 0.36 -0.51 4.44 4.13 1r6aA1 PRO 209 HB2 -0.27 0.02 0.01 -0.04 2.28 2.00 1r6aA1 PRO 209 HB3 -0.24 0.06 0.09 -0.04 2.02 1.89 1r6aA1 PRO 209 HG2 -0.99 -0.02 0.02 -0.04 2.03 0.99 1r6aA1 PRO 209 HG3 -0.37 0.07 0.04 -0.04 2.03 1.73 1r6aA1 PRO 209 HD2 -2.92 0.04 0.22 -0.04 3.68 0.98 1r6aA1 PRO 209 HD3 -1.07 0.25 0.17 -0.04 3.65 2.95 1r6aA1 LEU 210 H -0.56 -0.04 -0.55 -0.55 8.37 6.66 1r6aA1 LEU 210 HA -0.22 0.38 0.62 -0.75 4.35 4.37 1r6aA1 LEU 210 HB2 -0.29 -0.07 -0.07 -0.04 1.64 1.17 1r6aA1 LEU 210 HB3 -0.16 -0.07 -0.01 -0.04 1.64 1.35 1r6aA1 LEU 210 HG -0.34 -0.03 -0.16 -0.04 1.64 1.06 1r6aA1 LEU 210 HD13 -0.15 -0.02 -0.22 -0.04 0.93 0.49 1r6aA1 LEU 210 HD23 -0.15 0.04 -0.36 -0.04 0.89 0.38 1r6aA1 SER 211 H -0.22 0.55 -0.14 -0.55 8.46 8.11 1r6aA1 SER 211 HA -0.02 -0.11 0.44 -0.75 4.49 4.05 1r6aA1 SER 211 HB2 -0.08 0.13 0.04 -0.04 3.95 4.01 1r6aA1 SER 211 HB3 0.01 0.02 0.06 -0.04 3.93 3.97 1r6aA1 ARG 212 H -0.01 -0.05 0.18 -0.55 8.46 8.03 1r6aA1 ARG 212 HA -0.12 0.29 0.76 -0.75 4.34 4.52 1r6aA1 ARG 212 HB2 0.00 -0.13 0.14 -0.04 1.90 1.88 1r6aA1 ARG 212 HB3 -0.07 -0.05 0.17 -0.04 1.80 1.82 1r6aA1 ARG 212 HG2 -0.03 -0.10 0.03 -0.04 1.67 1.53 1r6aA1 ARG 212 HG3 -0.08 0.17 0.06 -0.04 1.67 1.77 1r6aA1 ARG 212 HD2 -0.08 0.21 -0.34 -0.04 3.22 2.97 1r6aA1 ARG 212 HD3 -0.02 -0.15 0.06 -0.04 3.22 3.07 1r6aA1 ASN 213 H -0.22 0.56 0.25 -0.55 8.53 8.58 1r6aA1 ASN 213 HA -0.15 0.13 0.39 -0.75 4.76 4.38 1r6aA1 ASN 213 HB2 -0.81 -0.01 -0.07 -0.04 2.88 1.95 1r6aA1 ASN 213 HB3 -0.82 -0.03 0.00 -0.04 2.79 1.91 1r6aA1 ASN 213 HD21 -0.29 0.49 0.03 -0.04 7.03 7.22 1r6aA1 ASN 213 HD22 -0.60 0.46 0.13 -0.04 7.74 7.69 1r6aA1 SER 214 H -0.01 0.05 -0.34 -0.55 8.46 7.61 1r6aA1 SER 214 HA 0.39 0.13 0.40 -0.75 4.49 4.66 1r6aA1 SER 214 HB2 0.40 -0.03 0.09 -0.04 3.95 4.36 1r6aA1 SER 214 HB3 -0.09 0.03 0.05 -0.04 3.93 3.88 1r6aA1 THR 215 H 0.21 0.54 -0.53 -0.55 8.28 7.95 1r6aA1 THR 215 HA 0.45 0.09 0.79 -0.75 4.39 4.97 1r6aA1 THR 215 HB 0.18 0.01 -0.10 -0.04 4.32 4.37 1r6aA1 THR 215 HG23 0.09 0.01 0.03 -0.04 1.22 1.31 1r6aA1 HIS 216 H 0.35 0.14 0.09 -0.55 8.41 8.44 1r6aA1 HIS 216 HA -0.34 0.23 0.63 -0.75 4.63 4.39 1r6aA1 HIS 216 HB2 -0.75 0.01 0.04 -0.04 3.26 2.52 1r6aA1 HIS 216 HB3 0.21 -0.06 0.12 -0.04 3.20 3.43 1r6aA1 HIS 216 HD2 -0.97 0.01 0.00 -0.04 6.97 5.96 1r6aA1 HIS 216 HE1 -0.05 0.04 0.02 -0.04 7.75 7.72 1r6aA1 GLU 217 H 0.09 -0.05 -0.57 -0.55 8.60 7.53 1r6aA1 GLU 217 HA 0.04 0.27 0.44 -0.75 4.29 4.29 1r6aA1 GLU 217 HB2 -0.05 -0.05 -0.11 -0.04 2.09 1.83 1r6aA1 GLU 217 HB3 0.06 -0.06 0.05 -0.04 1.99 2.00 1r6aA1 GLU 217 HG2 0.08 0.09 -0.03 -0.04 2.34 2.43 1r6aA1 GLU 217 HG3 0.17 -0.01 -0.27 -0.04 2.34 2.19 1r6aA1 MET 218 H -0.02 0.52 0.27 -0.55 8.47 8.69 1r6aA1 MET 218 HA 0.19 0.18 0.73 -0.75 4.52 4.87 1r6aA1 MET 218 HB2 0.08 -0.04 -0.03 -0.04 2.15 2.12 1r6aA1 MET 218 HB3 0.14 -0.06 -0.15 -0.04 2.03 1.92 1r6aA1 MET 218 HG2 0.09 0.00 -0.23 -0.04 2.63 2.45 1r6aA1 MET 218 HG3 0.13 0.17 -0.48 -0.04 2.56 2.34 1r6aA1 MET 218 HE3 0.09 0.01 -0.36 -0.04 2.10 1.79 1r6aA1 TYR 219 H 0.39 0.65 0.27 -0.55 8.29 9.04 1r6aA1 TYR 219 HA 0.15 0.27 1.17 -0.75 4.56 5.39 1r6aA1 TYR 219 HB2 -0.17 0.03 0.02 -0.04 3.06 2.90 1r6aA1 TYR 219 HB3 -0.18 0.02 -0.27 -0.04 2.98 2.51 1r6aA1 TYR 219 HD2 0.30 0.03 -0.33 -0.04 7.15 7.11 1r6aA1 TYR 219 HE2 0.38 0.00 -0.14 -0.04 6.85 7.05 1r6aA1 TRP 220 H 0.34 0.73 0.25 -0.55 7.97 8.74 1r6aA1 TRP 220 HA 0.11 0.25 0.62 -0.75 4.62 4.85 1r6aA1 TRP 220 HB2 0.04 -0.07 0.00 -0.04 3.23 3.16 1r6aA1 TRP 220 HB3 0.06 -0.06 0.16 -0.04 3.23 3.35 1r6aA1 TRP 220 HD1 0.16 0.09 -0.17 -0.04 7.22 7.26 1r6aA1 TRP 220 HE1 0.22 0.42 -0.04 -0.04 10.20 10.76 1r6aA1 TRP 220 HE3 -0.17 -0.07 -0.09 -0.04 7.59 7.21 1r6aA1 TRP 220 HZ2 0.06 0.20 -0.29 -0.04 7.44 7.36 1r6aA1 TRP 220 HZ3 -0.36 -0.03 -0.11 -0.04 7.13 6.59 1r6aA1 TRP 220 HH2 -0.32 0.02 -0.12 -0.04 7.19 6.73 1r6aA1 VAL 221 H 0.20 0.58 0.37 -0.55 8.24 8.85 1r6aA1 VAL 221 HA -0.21 0.25 1.00 -0.75 4.13 4.42 1r6aA1 VAL 221 HB -0.20 0.27 0.01 -0.04 2.12 2.17 1r6aA1 VAL 221 HG13 -0.46 -0.04 -0.18 -0.04 0.97 0.25 1r6aA1 VAL 221 HG23 0.04 0.01 0.00 -0.04 0.95 0.97 1r6aA1 SER 222 H -0.80 0.36 0.38 -0.55 8.46 7.85 1r6aA1 SER 222 HA -0.85 0.15 0.55 -0.75 4.49 3.58 1r6aA1 SER 222 HB2 -0.80 0.11 0.12 -0.04 3.95 3.34 1r6aA1 SER 222 HB3 -3.00 0.03 0.20 -0.04 3.93 1.12 1r6aA1 ASN 223 H -0.26 0.54 0.06 -0.55 8.53 8.33 1r6aA1 ASN 223 HA -0.10 0.17 0.91 -0.75 4.76 4.98 1r6aA1 ASN 223 HB2 -0.10 0.18 0.35 -0.04 2.88 3.27 1r6aA1 ASN 223 HB3 -0.08 -0.06 0.18 -0.04 2.79 2.79 1r6aA1 ASN 223 HD21 -0.13 -0.23 -0.15 -0.04 7.03 6.47 1r6aA1 ASN 223 HD22 -0.11 0.45 -0.37 -0.04 7.74 7.67 1r6aA1 ALA 224 H -0.01 0.43 -0.18 -0.55 8.40 8.09 1r6aA1 ALA 224 HA 0.02 0.06 0.53 -0.75 4.34 4.20 1r6aA1 ALA 224 HB3 0.06 0.03 -0.11 -0.04 1.41 1.35 1r6aA1 SER 225 H 0.05 0.17 0.13 -0.55 8.46 8.26 1r6aA1 SER 225 HA 0.11 0.40 0.71 -0.75 4.49 4.96 1r6aA1 SER 225 HB2 0.06 0.05 -0.11 -0.04 3.95 3.92 1r6aA1 SER 225 HB3 0.05 -0.04 -0.01 -0.04 3.93 3.89 1r6aA1 GLY 226 H 0.07 0.18 0.03 -0.55 8.43 8.17 1r6aA1 GLY 226 HA2 0.05 -0.05 0.36 -0.51 4.01 3.85 1r6aA1 GLY 226 HA3 0.06 0.22 0.64 -0.51 4.01 4.42 1r6aA1 ASN 227 H 0.04 0.14 0.13 -0.55 8.53 8.28 1r6aA1 ASN 227 HA 0.03 0.07 0.48 -0.75 4.76 4.58 1r6aA1 ASN 227 HB2 0.02 0.10 0.16 -0.04 2.88 3.12 1r6aA1 ASN 227 HB3 0.03 0.02 0.19 -0.04 2.79 2.99 1r6aA1 ASN 227 HD21 0.01 -0.04 -0.01 -0.04 7.03 6.95 1r6aA1 ASN 227 HD22 0.01 0.08 0.07 -0.04 7.74 7.86 1r6aA1 ILE 228 H 0.01 0.19 0.25 -0.55 8.25 8.16 1r6aA1 ILE 228 HA 0.02 0.13 0.39 -0.75 4.18 3.97 1r6aA1 ILE 228 HB -0.02 -0.07 0.18 -0.04 1.89 1.93 1r6aA1 ILE 228 HG12 -0.05 0.01 0.02 -0.04 1.49 1.43 1r6aA1 ILE 228 HG13 -0.02 0.07 0.12 -0.04 1.21 1.34 1r6aA1 ILE 228 HG23 -0.04 0.02 -0.16 -0.04 0.93 0.71 1r6aA1 ILE 228 HD13 -0.13 0.03 -0.23 -0.04 0.88 0.51 1r6aA1 VAL 229 H 0.00 0.14 -0.03 -0.55 8.24 7.80 1r6aA1 VAL 229 HA 0.01 0.08 0.36 -0.75 4.13 3.83 1r6aA1 VAL 229 HB 0.01 -0.04 0.05 -0.04 2.12 2.10 1r6aA1 VAL 229 HG13 0.02 0.01 -0.06 -0.04 0.97 0.90 1r6aA1 VAL 229 HG23 0.00 0.02 0.06 -0.04 0.95 0.99 1r6aA1 SER 230 H 0.02 0.07 -0.27 -0.55 8.46 7.74 1r6aA1 SER 230 HA 0.02 0.01 0.39 -0.75 4.49 4.16 1r6aA1 SER 230 HB2 0.02 -0.04 0.09 -0.04 3.95 3.98 1r6aA1 SER 230 HB3 0.03 0.18 0.10 -0.04 3.93 4.20 1r6aA1 SER 231 H 0.04 0.53 -0.24 -0.55 8.46 8.24 1r6aA1 SER 231 HA 0.05 0.00 0.35 -0.75 4.49 4.14 1r6aA1 SER 231 HB2 0.05 0.17 0.16 -0.04 3.95 4.28 1r6aA1 SER 231 HB3 0.07 0.00 -0.05 -0.04 3.93 3.92 1r6aA1 VAL 232 H 0.05 0.47 -0.10 -0.55 8.24 8.11 1r6aA1 VAL 232 HA 0.14 0.09 0.42 -0.75 4.13 4.03 1r6aA1 VAL 232 HB 0.05 0.03 0.07 -0.04 2.12 2.23 1r6aA1 VAL 232 HG13 0.06 -0.02 -0.23 -0.04 0.97 0.73 1r6aA1 VAL 232 HG23 0.03 0.11 -0.08 -0.04 0.95 0.97 1r6aA1 ASN 233 H 0.04 0.61 -0.03 -0.55 8.53 8.60 1r6aA1 ASN 233 HA 0.04 -0.08 0.42 -0.75 4.76 4.39 1r6aA1 ASN 233 HB2 0.03 0.16 0.16 -0.04 2.88 3.19 1r6aA1 ASN 233 HB3 0.02 -0.02 -0.01 -0.04 2.79 2.75 1r6aA1 ASN 233 HD21 0.02 -0.04 -0.01 -0.04 7.03 6.96 1r6aA1 ASN 233 HD22 0.02 0.01 -0.06 -0.04 7.74 7.68 1r6aA1 MET 234 H 0.03 0.56 -0.18 -0.55 8.47 8.33 1r6aA1 MET 234 HA 0.00 -0.01 0.38 -0.75 4.52 4.13 1r6aA1 MET 234 HB2 0.02 0.24 0.15 -0.04 2.15 2.52 1r6aA1 MET 234 HB3 -0.00 -0.01 -0.06 -0.04 2.03 1.92 1r6aA1 MET 234 HG2 0.01 -0.07 0.05 -0.04 2.63 2.58 1r6aA1 MET 234 HG3 0.02 0.16 0.04 -0.04 2.56 2.75 1r6aA1 MET 234 HE3 0.04 0.01 -0.05 -0.04 2.10 2.06 1r6aA1 ILE 235 H -0.01 0.38 -0.25 -0.55 8.25 7.82 1r6aA1 ILE 235 HA -0.17 0.05 0.43 -0.75 4.18 3.74 1r6aA1 ILE 235 HB -0.11 0.08 0.08 -0.04 1.89 1.90 1r6aA1 ILE 235 HG12 0.01 0.32 0.12 -0.04 1.49 1.89 1r6aA1 ILE 235 HG13 -0.03 -0.02 -0.05 -0.04 1.21 1.06 1r6aA1 ILE 235 HG23 -0.55 0.01 -0.07 -0.04 0.93 0.27 1r6aA1 ILE 235 HD13 -0.06 -0.03 -0.08 -0.04 0.88 0.66 1r6aA1 SER 236 H 0.02 0.50 -0.14 -0.55 8.46 8.30 1r6aA1 SER 236 HA -0.22 0.01 0.42 -0.75 4.49 3.94 1r6aA1 SER 236 HB2 0.04 0.11 0.20 -0.04 3.95 4.25 1r6aA1 SER 236 HB3 0.02 -0.08 -0.11 -0.04 3.93 3.73 1r6aA1 ARG 237 H -0.02 0.79 -0.02 -0.55 8.46 8.66 1r6aA1 ARG 237 HA 0.02 -0.03 0.40 -0.75 4.34 3.97 1r6aA1 ARG 237 HB2 -0.01 0.14 0.17 -0.04 1.90 2.16 1r6aA1 ARG 237 HB3 0.00 -0.01 -0.02 -0.04 1.80 1.73 1r6aA1 ARG 237 HG2 0.03 -0.04 0.04 -0.04 1.67 1.66 1r6aA1 ARG 237 HG3 0.02 -0.03 0.02 -0.04 1.67 1.64 1r6aA1 ARG 237 HD2 0.02 0.01 -0.00 -0.04 3.22 3.20 1r6aA1 ARG 237 HD3 0.02 -0.04 -0.01 -0.04 3.22 3.14 1r6aA1 MET 238 H -0.08 0.56 -0.18 -0.55 8.47 8.22 1r6aA1 MET 238 HA -0.04 -0.01 0.38 -0.75 4.52 4.09 1r6aA1 MET 238 HB2 -0.08 0.02 0.11 -0.04 2.15 2.16 1r6aA1 MET 238 HB3 -0.16 0.08 0.17 -0.04 2.03 2.09 1r6aA1 MET 238 HG2 -0.11 0.03 -0.25 -0.04 2.63 2.26 1r6aA1 MET 238 HG3 -0.06 -0.05 0.00 -0.04 2.56 2.41 1r6aA1 MET 238 HE3 -0.19 0.01 -0.09 -0.04 2.10 1.80 1r6aA1 LEU 239 H -0.27 0.73 -0.04 -0.55 8.37 8.25 1r6aA1 LEU 239 HA -0.16 0.06 0.35 -0.75 4.35 3.85 1r6aA1 LEU 239 HB2 -0.79 -0.01 0.13 -0.04 1.64 0.92 1r6aA1 LEU 239 HB3 -0.51 -0.01 0.00 -0.04 1.64 1.08 1r6aA1 LEU 239 HG -0.49 0.08 0.09 -0.04 1.64 1.27 1r6aA1 LEU 239 HD13 -1.29 -0.04 -0.09 -0.04 0.93 -0.53 1r6aA1 LEU 239 HD23 -0.23 0.05 0.01 -0.04 0.89 0.67 1r6aA1 ILE 240 H -0.01 0.43 -0.33 -0.55 8.25 7.79 1r6aA1 ILE 240 HA 0.30 0.01 0.43 -0.75 4.18 4.17 1r6aA1 ILE 240 HB 0.12 0.13 0.18 -0.04 1.89 2.28 1r6aA1 ILE 240 HG12 0.49 -0.07 -0.00 -0.04 1.49 1.87 1r6aA1 ILE 240 HG13 0.23 0.18 0.07 -0.04 1.21 1.65 1r6aA1 ILE 240 HG23 0.23 -0.03 -0.12 -0.04 0.93 0.98 1r6aA1 ILE 240 HD13 0.16 -0.04 -0.06 -0.04 0.88 0.90 1r6aA1 ASN 241 H 0.04 0.68 0.04 -0.55 8.53 8.75 1r6aA1 ASN 241 HA 0.09 -0.06 0.37 -0.75 4.76 4.41 1r6aA1 ASN 241 HB2 0.01 0.16 0.16 -0.04 2.88 3.17 1r6aA1 ASN 241 HB3 0.04 -0.05 0.05 -0.04 2.79 2.78 1r6aA1 ASN 241 HD21 0.01 -0.12 -0.11 -0.04 7.03 6.77 1r6aA1 ASN 241 HD22 0.00 -0.00 -0.05 -0.04 7.74 7.64 1r6aA1 ARG 242 H 0.02 0.48 -0.40 -0.55 8.46 8.01 1r6aA1 ARG 242 HA 0.07 0.03 0.23 -0.75 4.34 3.92 1r6aA1 ARG 242 HB2 0.01 0.12 0.03 -0.04 1.90 2.02 1r6aA1 ARG 242 HB3 -0.02 -0.01 0.04 -0.04 1.80 1.77 1r6aA1 ARG 242 HG2 -0.02 -0.07 -0.06 -0.04 1.67 1.48 1r6aA1 ARG 242 HG3 -0.05 0.19 -0.01 -0.04 1.67 1.76 1r6aA1 ARG 242 HD2 -0.16 -0.06 -0.08 -0.04 3.22 2.88 1r6aA1 ARG 242 HD3 -0.13 0.21 -0.03 -0.04 3.22 3.24 1r6aA1 PHE 243 H 0.18 0.58 -0.50 -0.55 8.34 8.06 1r6aA1 PHE 243 HA 0.01 -0.01 0.43 -0.75 4.62 4.29 1r6aA1 PHE 243 HB2 0.02 0.20 0.15 -0.04 3.15 3.48 1r6aA1 PHE 243 HB3 -0.07 -0.13 -0.03 -0.04 3.06 2.79 1r6aA1 PHE 243 HD2 -0.36 -0.01 0.07 -0.04 7.28 6.94 1r6aA1 PHE 243 HE2 -0.35 -0.09 -0.06 -0.04 7.38 6.84 1r6aA1 PHE 243 HZ -0.62 0.06 -0.01 -0.04 7.32 6.70 1r6aA1 THR 244 H 0.20 0.41 -0.19 -0.55 8.28 8.14 1r6aA1 THR 244 HA 0.10 0.08 0.80 -0.75 4.39 4.62 1r6aA1 THR 244 HB 0.06 -0.07 0.05 -0.04 4.32 4.32 1r6aA1 THR 244 HG23 0.07 -0.02 -0.07 -0.04 1.22 1.16 1r6aA1 MET 245 H 0.10 0.23 -0.04 -0.55 8.47 8.21 1r6aA1 MET 245 HA 0.07 0.18 1.05 -0.75 4.52 5.06 1r6aA1 MET 245 HB2 0.09 0.08 -0.11 -0.04 2.15 2.17 1r6aA1 MET 245 HB3 0.06 0.06 -0.30 -0.04 2.03 1.81 1r6aA1 MET 245 HG2 0.06 -0.02 -0.00 -0.04 2.63 2.62 1r6aA1 MET 245 HG3 0.07 0.02 -0.26 -0.04 2.56 2.36 1r6aA1 MET 245 HE3 -0.01 0.02 -0.13 -0.04 2.10 1.93 1r6aA1 ARG 246 H 0.07 0.24 0.13 -0.55 8.46 8.35 1r6aA1 ARG 246 HA -0.05 0.02 0.61 -0.75 4.34 4.16 1r6aA1 ARG 246 HB2 0.03 0.01 0.05 -0.04 1.90 1.95 1r6aA1 ARG 246 HB3 0.13 0.04 0.15 -0.04 1.80 2.08 1r6aA1 ARG 246 HG2 -0.10 -0.01 -0.06 -0.04 1.67 1.46 1r6aA1 ARG 246 HG3 -0.15 -0.03 0.05 -0.04 1.67 1.49 1r6aA1 ARG 246 HD2 0.01 0.00 -0.00 -0.04 3.22 3.18 1r6aA1 ARG 246 HD3 0.06 0.02 0.01 -0.04 3.22 3.27 1r6aA1 HIS 247 H -0.16 0.07 0.06 -0.55 8.41 7.83 1r6aA1 HIS 247 HA 0.01 -0.08 0.40 -0.75 4.63 4.21 1r6aA1 HIS 247 HB2 0.01 0.38 0.53 -0.04 3.26 4.14 1r6aA1 HIS 247 HB3 0.01 -0.06 0.12 -0.04 3.20 3.23 1r6aA1 HIS 247 HD2 0.01 -0.02 0.02 -0.04 6.97 6.93 1r6aA1 HIS 247 HE1 0.01 -0.00 -0.04 -0.04 7.75 7.67 1r6aA1 LYS 248 H 0.04 0.05 0.07 -0.55 8.42 8.03 1r6aA1 LYS 248 HA 0.04 0.30 0.79 -0.75 4.32 4.70 1r6aA1 LYS 248 HB2 0.03 -0.09 0.04 -0.04 1.87 1.81 1r6aA1 LYS 248 HB3 0.02 0.10 0.14 -0.04 1.79 2.01 1r6aA1 LYS 248 HG2 0.05 0.12 -0.14 -0.04 1.46 1.45 1r6aA1 LYS 248 HG3 0.03 -0.11 -0.44 -0.04 1.46 0.90 1r6aA1 LYS 248 HD2 0.03 -0.12 -0.01 -0.04 1.69 1.54 1r6aA1 LYS 248 HD3 0.05 -0.00 -0.05 -0.04 1.68 1.64 1r6aA1 LYS 248 HE2 0.08 0.02 0.03 -0.04 2.99 3.07 1r6aA1 LYS 248 HE3 0.05 0.54 0.10 -0.04 2.99 3.64 1r6aA1 LYS 249 H 0.07 -0.00 -0.17 -0.55 8.42 7.76 1r6aA1 LYS 249 HA 0.04 0.04 0.39 -0.75 4.32 4.04 1r6aA1 LYS 249 HB2 0.05 0.04 -0.07 -0.04 1.87 1.85 1r6aA1 LYS 249 HB3 0.06 0.05 0.08 -0.04 1.79 1.93 1r6aA1 LYS 249 HG2 0.05 -0.01 0.04 -0.04 1.46 1.50 1r6aA1 LYS 249 HG3 0.09 -0.11 0.06 -0.04 1.46 1.46 1r6aA1 LYS 249 HD2 0.09 -0.03 0.02 -0.04 1.69 1.72 1r6aA1 LYS 249 HD3 0.05 0.05 -0.01 -0.04 1.68 1.72 1r6aA1 LYS 249 HE2 0.04 0.05 0.02 -0.04 2.99 3.06 1r6aA1 LYS 249 HE3 0.04 -0.03 0.02 -0.04 2.99 2.98 1r6aA1 ALA 250 H 0.08 0.08 0.21 -0.55 8.40 8.23 1r6aA1 ALA 250 HA -0.04 0.28 0.83 -0.75 4.34 4.66 1r6aA1 ALA 250 HB3 -0.02 0.03 0.00 -0.04 1.41 1.38 1r6aA1 THR 251 H -0.06 0.65 0.23 -0.55 8.28 8.56 1r6aA1 THR 251 HA 0.08 0.05 0.78 -0.75 4.39 4.55 1r6aA1 THR 251 HB -0.03 0.03 0.12 -0.04 4.32 4.40 1r6aA1 THR 251 HG23 0.02 0.01 -0.04 -0.04 1.22 1.18 1r6aA1 TYR 252 H 0.22 0.13 0.17 -0.55 8.29 8.25 1r6aA1 TYR 252 HA -0.02 0.32 0.93 -0.75 4.56 5.05 1r6aA1 TYR 252 HB2 -0.01 -0.00 0.03 -0.04 3.06 3.03 1r6aA1 TYR 252 HB3 -0.01 -0.06 -0.11 -0.04 2.98 2.77 1r6aA1 TYR 252 HD2 -0.01 0.02 -0.35 -0.04 7.15 6.77 1r6aA1 TYR 252 HE2 -0.01 0.00 -0.10 -0.04 6.85 6.70 1r6aA1 GLU 253 H 0.09 0.27 0.27 -0.55 8.60 8.69 1r6aA1 GLU 253 HA 0.06 0.15 0.73 -0.75 4.29 4.48 1r6aA1 GLU 253 HB2 0.03 0.07 0.03 -0.04 2.09 2.17 1r6aA1 GLU 253 HB3 0.02 0.05 -0.05 -0.04 1.99 1.97 1r6aA1 GLU 253 HG2 -0.03 0.12 -0.09 -0.04 2.34 2.30 1r6aA1 GLU 253 HG3 -0.00 -0.16 0.12 -0.04 2.34 2.26 1r6aA1 PRO 254 HA 0.05 -0.04 0.47 -0.51 4.44 4.41 1r6aA1 PRO 254 HB2 0.02 0.11 0.01 -0.04 2.28 2.38 1r6aA1 PRO 254 HB3 0.02 0.00 0.12 -0.04 2.02 2.12 1r6aA1 PRO 254 HG2 0.02 0.07 0.08 -0.04 2.03 2.15 1r6aA1 PRO 254 HG3 0.03 0.01 0.09 -0.04 2.03 2.12 1r6aA1 PRO 254 HD2 0.03 0.14 0.17 -0.04 3.68 3.98 1r6aA1 PRO 254 HD3 0.04 0.16 0.24 -0.04 3.65 4.04 1r6aA1 ASP 255 H 0.05 0.10 0.19 -0.55 8.40 8.19 1r6aA1 ASP 255 HA 0.04 0.05 0.48 -0.75 4.63 4.44 1r6aA1 ASP 255 HB2 0.06 0.11 0.00 -0.04 2.71 2.84 1r6aA1 ASP 255 HB3 0.07 0.02 0.05 -0.04 2.70 2.79 1r6aA1 VAL 256 H 0.05 -0.03 0.11 -0.55 8.24 7.82 1r6aA1 VAL 256 HA 0.05 0.16 0.47 -0.75 4.13 4.05 1r6aA1 VAL 256 HB 0.09 -0.08 -0.09 -0.04 2.12 2.00 1r6aA1 VAL 256 HG13 0.13 0.05 -0.15 -0.04 0.97 0.96 1r6aA1 VAL 256 HG23 -0.03 -0.00 -0.09 -0.04 0.95 0.79 1r6aA1 ASP 257 H 0.07 0.22 0.11 -0.55 8.40 8.26 1r6aA1 ASP 257 HA 0.09 0.21 0.82 -0.75 4.63 5.00 1r6aA1 ASP 257 HB2 0.01 0.05 0.02 -0.04 2.71 2.75 1r6aA1 ASP 257 HB3 0.04 0.01 0.18 -0.04 2.70 2.89 1r6aA1 LEU 258 H 0.13 0.90 0.18 -0.55 8.37 9.03 1r6aA1 LEU 258 HA 0.16 0.18 0.62 -0.75 4.35 4.56 1r6aA1 LEU 258 HB2 0.10 0.08 -0.10 -0.04 1.64 1.68 1r6aA1 LEU 258 HB3 0.17 0.05 0.02 -0.04 1.64 1.84 1r6aA1 LEU 258 HG 0.15 0.05 -0.28 -0.04 1.64 1.52 1r6aA1 LEU 258 HD13 0.19 0.03 -0.18 -0.04 0.93 0.93 1r6aA1 LEU 258 HD23 0.29 -0.00 -0.25 -0.04 0.89 0.89 1r6aA1 GLY 259 H 0.20 0.05 -0.32 -0.55 8.43 7.81 1r6aA1 GLY 259 HA2 0.14 0.06 0.32 -0.51 4.01 4.03 1r6aA1 GLY 259 HA3 0.09 0.09 0.51 -0.51 4.01 4.20 1r6aA1 SER 260 H 0.12 -0.03 0.29 -0.55 8.46 8.29 1r6aA1 SER 260 HA 0.03 0.20 0.69 -0.75 4.49 4.65 1r6aA1 SER 260 HB2 -0.13 0.07 0.15 -0.04 3.95 4.00 1r6aA1 SER 260 HB3 -0.45 -0.04 -0.27 -0.04 3.93 3.13 1r6aA1 GLY 261 H 0.34 -0.15 0.18 -0.55 8.43 8.26 1r6aA1 GLY 261 HA2 0.22 0.23 0.69 -0.51 4.01 4.64 1r6aA1 GLY 261 HA3 0.26 0.01 0.43 -0.51 4.01 4.19 1r6aA1 THR 262 H 0.07 0.28 0.24 -0.55 8.28 8.33 1r6aA1 THR 262 HA -0.51 0.02 0.85 -0.75 4.39 4.00 1r6aA1 THR 262 HB -0.33 0.10 0.02 -0.04 4.32 4.07 1r6aA1 THR 262 HG23 -0.30 0.01 -0.08 -0.04 1.22 0.81 1r6aA1 ARG 263 H -0.39 0.13 0.17 -0.55 8.46 7.82 1r6aA1 ARG 263 HA -0.13 0.16 0.96 -0.75 4.34 4.57 1r6aA1 ARG 263 HB2 -0.28 0.08 0.11 -0.04 1.90 1.76 1r6aA1 ARG 263 HB3 -0.18 -0.04 0.06 -0.04 1.80 1.60 1r6aA1 ARG 263 HG2 -0.74 -0.01 -0.07 -0.04 1.67 0.82 1r6aA1 ARG 263 HG3 -0.93 -0.21 -0.08 -0.04 1.67 0.41 1r6aA1 ARG 263 HD2 -0.62 0.03 -0.09 -0.04 3.22 2.50 1r6aA1 ARG 263 HD3 -0.36 0.17 0.04 -0.04 3.22 3.04 1r6aA1 ASN 264 H -0.05 0.15 0.18 -0.55 8.53 8.26 1r6aA1 ASN 264 HA -0.08 0.18 0.78 -0.75 4.76 4.88 1r6aA1 ASN 264 HB2 -0.02 0.09 0.06 -0.04 2.88 2.96 1r6aA1 ASN 264 HB3 -0.03 0.00 0.10 -0.04 2.79 2.82 1r6aA1 ASN 264 HD21 0.00 -0.01 0.01 -0.04 7.03 6.99 1r6aA1 ASN 264 HD22 0.00 0.03 0.06 -0.04 7.74 7.79 1r6aA1 ILE 265 H -0.06 -0.04 -0.06 -0.55 8.25 7.54 1r6aA1 ILE 265 HA -0.05 0.08 0.25 -0.75 4.18 3.70 1r6aA1 ILE 265 HB -0.05 0.13 0.11 -0.04 1.89 2.04 1r6aA1 ILE 265 HG12 -0.09 0.09 -0.12 -0.04 1.49 1.33 1r6aA1 ILE 265 HG13 -0.09 -0.14 -0.87 -0.04 1.21 0.08 1r6aA1 ILE 265 HG23 -0.04 -0.08 0.10 -0.04 0.93 0.87 1r6aA1 ILE 265 HD13 -0.07 0.01 -0.07 -0.04 0.88 0.71 1r6aA1 GLY 266 H -0.03 0.06 0.13 -0.55 8.43 8.04 1r6aA1 GLY 266 HA2 -0.02 -0.05 0.35 -0.51 4.01 3.78 1r6aA1 GLY 266 HA3 -0.02 0.12 0.38 -0.51 4.01 3.98 1r6aA1 ILE 267 H -0.02 0.05 0.03 -0.55 8.25 7.76 1r6aA1 ILE 267 HA -0.01 0.07 0.27 -0.75 4.18 3.75 1r6aA1 GLU 268 H -0.01 0.00 -0.15 -0.55 8.60 7.90 1r6aA1 GLU 268 HA -0.01 -0.02 0.18 -0.75 4.29 3.68