============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. HIS 2 0.900 43.579 30.904 78.828 -99.200 -91.000 TYR 9 0.840 62.117 30.356 89.612 -99.200 -91.000 TYR 11 0.840 61.094 21.969 87.041 -99.200 -91.000 HIS 17 0.900 65.653 29.390 101.600 -99.200 -91.000 HIS 26 0.900 53.118 24.383 93.422 -99.200 -91.000 HIS 27 0.900 56.526 24.547 85.194 -99.200 -91.000 HIS 30 0.900 50.059 19.329 92.170 -99.200 -91.000 HIS 31 0.900 50.745 26.936 85.869 -99.200 -91.000 TYR 34 0.840 45.254 23.567 89.206 -99.200 -91.000 TYR 45 0.840 30.697 29.726 80.187 -99.200 -91.000 PHE 66 1.000 40.325 22.903 91.364 -99.200 -91.000 HIS 71 0.900 47.191 29.607 82.929 -99.200 -91.000 HIS 74 0.900 49.242 26.846 90.904 -99.200 -91.000 PHE 77 1.000 53.998 30.164 94.920 -99.200 -91.000 TRP 78 1.040 54.778 28.852 88.201 -99.200 -91.000 TRP6 78 1.020 54.967 27.390 90.054 -99.200 -91.000 PHE 101 1.000 49.716 45.489 105.218 -99.200 -91.000 PHE 104 1.000 59.509 43.119 104.590 -99.200 -91.000 PHE 107 1.000 53.781 42.123 103.710 -99.200 -91.000 TRP 123 1.040 46.251 29.661 95.935 -99.200 -91.000 TRP6 123 1.020 48.378 29.935 94.936 -99.200 -91.000 TRP 125 1.040 46.264 35.574 96.595 -99.200 -91.000 TRP6 125 1.020 47.748 35.729 94.762 -99.200 -91.000 PHE 128 1.000 46.779 49.863 94.910 -99.200 -91.000 HIS 134 0.900 43.450 50.436 101.744 -99.200 -91.000 TRP 161 1.040 45.596 24.617 96.857 -99.200 -91.000 TRP6 161 1.020 44.343 22.903 95.821 -99.200 -91.000 HIS 163 0.900 49.391 21.788 95.103 -99.200 -91.000 TYR 165 0.840 52.285 22.902 103.498 -99.200 -91.000 TYR 166 0.840 52.003 16.334 104.341 -99.200 -91.000 TYR 169 0.840 59.581 23.496 104.623 -99.200 -91.000 TYR 176 0.840 55.162 26.833 101.761 -99.200 -91.000 TRP 181 1.040 57.964 35.304 105.167 -99.200 -91.000 TRP6 181 1.020 56.679 36.931 104.032 -99.200 -91.000 TRP 186 1.040 60.503 41.222 98.972 -99.200 -91.000 TRP6 186 1.020 58.256 41.717 99.533 -99.200 -91.000 TYR 193 0.840 52.771 49.965 95.399 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1luvA1 LYS 1 HA -0.10 -0.12 0.23 -0.75 4.32 3.57 1luvA1 LYS 1 HB2 -0.04 -0.03 0.03 -0.04 1.87 1.79 1luvA1 LYS 1 HB3 -0.03 0.09 -0.11 -0.04 1.79 1.70 1luvA1 LYS 1 HG2 -0.03 -0.02 0.03 -0.04 1.46 1.41 1luvA1 LYS 1 HG3 -0.02 -0.02 0.01 -0.04 1.46 1.39 1luvA1 LYS 1 HD2 -0.00 0.04 0.04 -0.04 1.69 1.73 1luvA1 LYS 1 HD3 0.00 -0.02 0.04 -0.04 1.68 1.65 1luvA1 LYS 1 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.95 1luvA1 LYS 1 HE3 0.01 -0.01 0.00 -0.04 2.99 2.94 1luvA1 HIS 2 H -0.03 0.02 0.10 -0.55 8.41 7.96 1luvA1 HIS 2 HA 0.04 0.11 0.57 -0.75 4.63 4.60 1luvA1 HIS 2 HB2 -0.13 -0.02 0.07 -0.04 3.26 3.14 1luvA1 HIS 2 HB3 -0.15 0.03 0.03 -0.04 3.20 3.07 1luvA1 HIS 2 HD2 -0.01 -0.04 0.00 -0.04 6.97 6.88 1luvA1 HIS 2 HE1 0.05 -0.00 -0.03 -0.04 7.75 7.72 1luvA1 SER 3 H 0.16 0.20 0.16 -0.55 8.46 8.44 1luvA1 SER 3 HA -0.00 0.14 0.88 -0.75 4.49 4.76 1luvA1 SER 3 HB2 0.06 -0.02 -0.05 -0.04 3.95 3.90 1luvA1 SER 3 HB3 0.02 0.03 -0.04 -0.04 3.93 3.90 1luvA1 LEU 4 H -0.04 0.11 0.09 -0.55 8.37 7.99 1luvA1 LEU 4 HA -0.12 0.11 0.48 -0.75 4.35 4.06 1luvA1 LEU 4 HB2 -0.17 -0.03 0.07 -0.04 1.64 1.47 1luvA1 LEU 4 HB3 -0.09 -0.05 0.13 -0.04 1.64 1.58 1luvA1 LEU 4 HG -0.16 0.15 -0.31 -0.04 1.64 1.28 1luvA1 LEU 4 HD13 -0.64 0.00 -0.13 -0.04 0.93 0.12 1luvA1 LEU 4 HD23 -0.30 -0.03 -0.06 -0.04 0.89 0.46 1luvA1 PRO 5 HA 0.08 0.03 0.60 -0.51 4.44 4.63 1luvA1 PRO 5 HB2 0.16 0.15 0.02 -0.04 2.28 2.57 1luvA1 PRO 5 HB3 0.16 0.00 0.10 -0.04 2.02 2.24 1luvA1 PRO 5 HG2 0.45 0.00 0.05 -0.04 2.03 2.49 1luvA1 PRO 5 HG3 0.40 0.02 0.10 -0.04 2.03 2.50 1luvA1 PRO 5 HD2 -0.06 -0.01 0.23 -0.04 3.68 3.80 1luvA1 PRO 5 HD3 0.30 0.29 0.29 -0.04 3.65 4.49 1luvA1 ASP 6 H 0.01 0.07 0.14 -0.55 8.40 8.07 1luvA1 ASP 6 HA -0.04 0.02 0.47 -0.75 4.63 4.32 1luvA1 ASP 6 HB2 -0.07 -0.01 0.06 -0.04 2.71 2.65 1luvA1 ASP 6 HB3 -0.15 0.08 0.06 -0.04 2.70 2.65 1luvA1 LEU 7 H -0.51 0.02 0.16 -0.55 8.37 7.49 1luvA1 LEU 7 HA -0.53 0.16 0.50 -0.75 4.35 3.73 1luvA1 LEU 7 HB2 -0.81 -0.09 0.18 -0.04 1.64 0.88 1luvA1 LEU 7 HB3 -0.79 0.07 0.07 -0.04 1.64 0.96 1luvA1 LEU 7 HG -0.85 0.04 0.03 -0.04 1.64 0.82 1luvA1 LEU 7 HD13 -1.53 0.01 0.00 -0.04 0.93 -0.63 1luvA1 LEU 7 HD23 -0.43 -0.01 -0.06 -0.04 0.89 0.35 1luvA1 PRO 8 HA -0.16 0.10 0.54 -0.51 4.44 4.41 1luvA1 PRO 8 HB2 0.08 0.04 0.05 -0.04 2.28 2.41 1luvA1 PRO 8 HB3 0.00 -0.01 0.14 -0.04 2.02 2.11 1luvA1 PRO 8 HG2 0.06 0.15 -0.02 -0.04 2.03 2.18 1luvA1 PRO 8 HG3 -0.04 0.04 -0.01 -0.04 2.03 1.98 1luvA1 PRO 8 HD2 -1.04 0.14 0.15 -0.04 3.68 2.89 1luvA1 PRO 8 HD3 -0.27 0.12 0.18 -0.04 3.65 3.63 1luvA1 TYR 9 H -0.93 0.12 -0.44 -0.55 8.29 6.49 1luvA1 TYR 9 HA -0.08 0.12 0.56 -0.75 4.56 4.41 1luvA1 TYR 9 HB2 -0.05 -0.09 0.11 -0.04 3.06 2.99 1luvA1 TYR 9 HB3 -0.03 0.11 0.00 -0.04 2.98 3.02 1luvA1 TYR 9 HD2 -0.04 0.10 -0.28 -0.04 7.15 6.89 1luvA1 TYR 9 HE2 -0.00 0.17 -0.01 -0.04 6.85 6.97 1luvA1 ASP 10 H 0.08 0.14 0.14 -0.55 8.40 8.21 1luvA1 ASP 10 HA -0.19 0.12 0.53 -0.75 4.63 4.33 1luvA1 ASP 10 HB2 -0.03 0.10 0.11 -0.04 2.71 2.85 1luvA1 ASP 10 HB3 0.03 0.01 0.09 -0.04 2.70 2.79 1luvA1 TYR 11 H -0.18 0.17 0.17 -0.55 8.29 7.90 1luvA1 TYR 11 HA 0.01 0.15 0.35 -0.75 4.56 4.32 1luvA1 TYR 11 HB2 -0.00 -0.03 0.13 -0.04 3.06 3.11 1luvA1 TYR 11 HB3 0.01 0.04 0.06 -0.04 2.98 3.05 1luvA1 TYR 11 HD2 -0.07 0.00 -0.03 -0.04 7.15 7.01 1luvA1 TYR 11 HE2 -0.15 0.04 0.03 -0.04 6.85 6.72 1luvA1 GLY 12 H 0.11 0.09 -0.26 -0.55 8.43 7.81 1luvA1 GLY 12 HA2 0.08 0.14 0.80 -0.51 4.01 4.52 1luvA1 GLY 12 HA3 0.06 0.02 0.34 -0.51 4.01 3.92 1luvA1 ALA 13 H 0.10 0.59 -0.45 -0.55 8.40 8.09 1luvA1 ALA 13 HA 0.02 0.08 0.46 -0.75 4.34 4.15 1luvA1 ALA 13 HB3 0.03 -0.03 0.11 -0.04 1.41 1.48 1luvA1 LEU 14 H 0.02 0.08 -0.35 -0.55 8.37 7.58 1luvA1 LEU 14 HA -0.01 0.30 0.81 -0.75 4.35 4.69 1luvA1 LEU 14 HB2 0.06 0.09 -0.02 -0.04 1.64 1.74 1luvA1 LEU 14 HB3 0.04 -0.00 0.06 -0.04 1.64 1.70 1luvA1 LEU 14 HG -0.13 -0.05 -0.13 -0.04 1.64 1.29 1luvA1 LEU 14 HD13 -0.05 0.01 -0.08 -0.04 0.93 0.77 1luvA1 LEU 14 HD23 -0.45 0.04 -0.39 -0.04 0.89 0.06 1luvA1 GLU 15 H 0.02 0.17 -0.32 -0.55 8.60 7.93 1luvA1 GLU 15 HA -0.01 -0.06 0.21 -0.75 4.29 3.68 1luvA1 GLU 15 HB2 -0.01 0.14 0.07 -0.04 2.09 2.25 1luvA1 GLU 15 HB3 -0.03 0.01 0.02 -0.04 1.99 1.95 1luvA1 GLU 15 HG2 0.03 -0.03 0.10 -0.04 2.34 2.40 1luvA1 GLU 15 HG3 0.01 0.02 0.12 -0.04 2.34 2.45 1luvA1 PRO 16 HA -0.06 -0.07 0.25 -0.51 4.44 4.05 1luvA1 PRO 16 HB2 -0.07 0.03 0.08 -0.04 2.28 2.28 1luvA1 PRO 16 HB3 -0.08 -0.01 0.06 -0.04 2.02 1.95 1luvA1 PRO 16 HG2 -0.31 0.07 -0.10 -0.04 2.03 1.65 1luvA1 PRO 16 HG3 -0.14 0.02 0.03 -0.04 2.03 1.90 1luvA1 PRO 16 HD2 -0.70 0.16 0.31 -0.04 3.68 3.40 1luvA1 PRO 16 HD3 -0.18 0.09 0.10 -0.04 3.65 3.62 1luvA1 HIS 17 H -0.34 0.43 -0.09 -0.55 8.41 7.86 1luvA1 HIS 17 HA 0.18 0.03 0.43 -0.75 4.63 4.51 1luvA1 HIS 17 HB2 0.07 0.09 0.03 -0.04 3.26 3.41 1luvA1 HIS 17 HB3 0.09 -0.01 -0.13 -0.04 3.20 3.11 1luvA1 HIS 17 HD2 0.03 0.11 -0.10 -0.04 6.97 6.96 1luvA1 HIS 17 HE1 0.06 -0.06 0.01 -0.04 7.75 7.72 1luvA1 ILE 18 H 0.16 0.40 -0.27 -0.55 8.25 8.00 1luvA1 ILE 18 HA 0.27 0.13 0.70 -0.75 4.18 4.53 1luvA1 ILE 18 HB 0.19 -0.04 0.02 -0.04 1.89 2.02 1luvA1 ILE 18 HG12 0.40 0.13 -0.10 -0.04 1.49 1.87 1luvA1 ILE 18 HG13 0.24 -0.06 -0.41 -0.04 1.21 0.94 1luvA1 ILE 18 HG23 0.27 0.01 -0.03 -0.04 0.93 1.14 1luvA1 ILE 18 HD13 0.26 0.00 -0.04 -0.04 0.88 1.06 1luvA1 ASN 19 H 0.07 0.14 -0.01 -0.55 8.53 8.19 1luvA1 ASN 19 HA 0.04 0.14 0.39 -0.75 4.76 4.58 1luvA1 ASN 19 HB2 0.00 -0.09 0.13 -0.04 2.88 2.89 1luvA1 ASN 19 HB3 -0.02 0.17 0.06 -0.04 2.79 2.96 1luvA1 ASN 19 HD21 -0.05 -0.00 -0.12 -0.04 7.03 6.82 1luvA1 ASN 19 HD22 -0.07 0.15 -0.01 -0.04 7.74 7.77 1luvA1 ALA 20 H 0.03 0.17 0.16 -0.55 8.40 8.22 1luvA1 ALA 20 HA 0.09 0.34 0.31 -0.75 4.34 4.32 1luvA1 ALA 20 HB3 0.05 0.01 0.03 -0.04 1.41 1.46 1luvA1 GLN 21 H 0.01 0.11 -0.14 -0.55 8.47 7.90 1luvA1 GLN 21 HA -0.04 0.08 0.37 -0.75 4.36 4.02 1luvA1 GLN 21 HB2 -0.01 0.03 0.07 -0.04 2.15 2.20 1luvA1 GLN 21 HB3 0.00 -0.01 -0.00 -0.04 2.02 1.97 1luvA1 GLN 21 HG2 -0.00 -0.01 -0.14 -0.04 2.40 2.21 1luvA1 GLN 21 HG3 -0.02 0.01 0.03 -0.04 2.39 2.38 1luvA1 GLN 21 HE21 -0.00 0.04 -0.02 -0.04 6.97 6.95 1luvA1 GLN 21 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.62 1luvA1 ILE 22 H 0.04 0.11 -0.32 -0.55 8.25 7.53 1luvA1 ILE 22 HA 0.06 0.04 0.42 -0.75 4.18 3.94 1luvA1 ILE 22 HB 0.11 0.14 0.04 -0.04 1.89 2.14 1luvA1 ILE 22 HG12 0.03 -0.01 -0.06 -0.04 1.49 1.41 1luvA1 ILE 22 HG13 0.03 -0.11 -0.04 -0.04 1.21 1.05 1luvA1 ILE 22 HG23 0.16 0.08 -0.16 -0.04 0.93 0.97 1luvA1 ILE 22 HD13 0.05 -0.02 -0.07 -0.04 0.88 0.81 1luvA1 MET 23 H 0.11 0.46 -0.12 -0.55 8.47 8.37 1luvA1 MET 23 HA 0.25 0.04 0.36 -0.75 4.52 4.43 1luvA1 MET 23 HB2 0.14 0.08 0.21 -0.04 2.15 2.54 1luvA1 MET 23 HB3 0.23 -0.07 0.06 -0.04 2.03 2.21 1luvA1 MET 23 HG2 0.17 0.11 -0.08 -0.04 2.63 2.79 1luvA1 MET 23 HG3 0.19 0.05 0.03 -0.04 2.56 2.80 1luvA1 MET 23 HE3 0.31 0.00 -0.03 -0.04 2.10 2.35 1luvA1 GLN 24 H -0.19 0.59 -0.14 -0.55 8.47 8.18 1luvA1 GLN 24 HA -1.45 0.01 0.47 -0.75 4.36 2.63 1luvA1 GLN 24 HB2 -0.76 -0.05 0.11 -0.04 2.15 1.41 1luvA1 GLN 24 HB3 -0.27 0.07 0.16 -0.04 2.02 1.94 1luvA1 GLN 24 HG2 -0.20 0.02 -0.18 -0.04 2.40 1.99 1luvA1 GLN 24 HG3 -0.44 -0.06 -0.00 -0.04 2.39 1.85 1luvA1 GLN 24 HE21 0.01 0.01 -0.00 -0.04 6.97 6.95 1luvA1 GLN 24 HE22 -0.05 0.01 -0.01 -0.04 7.69 7.60 1luvA1 LEU 25 H -0.07 0.59 -0.02 -0.55 8.37 8.34 1luvA1 LEU 25 HA -0.04 0.01 0.43 -0.75 4.35 4.00 1luvA1 LEU 25 HB2 0.06 0.13 0.21 -0.04 1.64 2.01 1luvA1 LEU 25 HB3 0.11 -0.06 -0.01 -0.04 1.64 1.65 1luvA1 LEU 25 HG -0.03 0.01 0.08 -0.04 1.64 1.67 1luvA1 LEU 25 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.86 1luvA1 LEU 25 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.82 1luvA1 HIS 26 H 0.23 0.79 -0.04 -0.55 8.41 8.84 1luvA1 HIS 26 HA 0.17 -0.09 0.37 -0.75 4.63 4.33 1luvA1 HIS 26 HB2 0.26 0.24 0.13 -0.04 3.26 3.85 1luvA1 HIS 26 HB3 0.49 0.06 0.07 -0.04 3.20 3.78 1luvA1 HIS 26 HD2 -0.05 -0.11 0.07 -0.04 6.97 6.84 1luvA1 HIS 26 HE1 0.09 0.01 -0.02 -0.04 7.75 7.79 1luvA1 HIS 27 H 0.17 0.52 -0.21 -0.55 8.41 8.34 1luvA1 HIS 27 HA 0.24 0.05 0.64 -0.75 4.63 4.82 1luvA1 HIS 27 HB2 -0.78 0.01 0.10 -0.04 3.26 2.56 1luvA1 HIS 27 HB3 -0.08 0.07 0.24 -0.04 3.20 3.39 1luvA1 HIS 27 HD2 -0.51 -0.01 -0.02 -0.04 6.97 6.39 1luvA1 HIS 27 HE1 -0.10 -0.04 -0.06 -0.04 7.75 7.50 1luvA1 SER 28 H 0.01 0.52 0.19 -0.55 8.46 8.64 1luvA1 SER 28 HA -0.19 0.05 0.39 -0.75 4.49 3.98 1luvA1 SER 28 HB2 -0.01 -0.04 0.12 -0.04 3.95 3.97 1luvA1 SER 28 HB3 0.02 -0.03 0.19 -0.04 3.93 4.07 1luvA1 LYS 29 H -0.04 0.43 -0.30 -0.55 8.42 7.97 1luvA1 LYS 29 HA -0.14 0.20 1.06 -0.75 4.32 4.69 1luvA1 LYS 29 HB2 -0.20 0.11 0.19 -0.04 1.87 1.92 1luvA1 LYS 29 HB3 -0.26 -0.05 0.00 -0.04 1.79 1.44 1luvA1 LYS 29 HG2 -0.09 -0.01 -0.06 -0.04 1.46 1.27 1luvA1 LYS 29 HG3 -0.11 -0.05 -0.00 -0.04 1.46 1.26 1luvA1 LYS 29 HD2 -0.11 -0.02 -0.02 -0.04 1.69 1.50 1luvA1 LYS 29 HD3 -0.09 0.18 -0.26 -0.04 1.68 1.46 1luvA1 LYS 29 HE2 -0.06 -0.02 -0.11 -0.04 2.99 2.76 1luvA1 LYS 29 HE3 -0.06 -0.03 -0.05 -0.04 2.99 2.81 1luvA1 HIS 30 H -0.05 0.43 0.11 -0.55 8.41 8.36 1luvA1 HIS 30 HA -0.35 0.00 0.44 -0.75 4.63 3.96 1luvA1 HIS 30 HB2 -0.05 0.30 0.29 -0.04 3.26 3.77 1luvA1 HIS 30 HB3 -0.39 -0.04 0.03 -0.04 3.20 2.77 1luvA1 HIS 30 HD2 -0.11 0.06 -0.40 -0.04 6.97 6.47 1luvA1 HIS 30 HE1 -0.03 -0.03 -0.02 -0.04 7.75 7.63 1luvA1 HIS 31 H 0.17 0.59 0.13 -0.55 8.41 8.76 1luvA1 HIS 31 HA 0.07 0.01 0.41 -0.75 4.63 4.35 1luvA1 HIS 31 HB2 0.36 0.05 0.21 -0.04 3.26 3.84 1luvA1 HIS 31 HB3 0.09 0.21 0.18 -0.04 3.20 3.64 1luvA1 HIS 31 HD2 0.22 -0.16 0.10 -0.04 6.97 7.09 1luvA1 HIS 31 HE1 0.39 0.04 -0.02 -0.04 7.75 8.12 1luvA1 ALA 32 H -0.06 0.31 -0.40 -0.55 8.40 7.70 1luvA1 ALA 32 HA -0.13 -0.03 0.33 -0.75 4.34 3.76 1luvA1 ALA 32 HB3 -0.13 0.02 0.02 -0.04 1.41 1.28 1luvA1 ALA 33 H -0.17 0.61 -0.22 -0.55 8.40 8.07 1luvA1 ALA 33 HA -0.09 -0.03 0.43 -0.75 4.34 3.90 1luvA1 ALA 33 HB3 -0.23 0.02 0.10 -0.04 1.41 1.26 1luvA1 TYR 34 H -0.19 0.49 -0.14 -0.55 8.29 7.90 1luvA1 TYR 34 HA -0.05 -0.05 0.45 -0.75 4.56 4.16 1luvA1 TYR 34 HB2 0.06 0.16 0.11 -0.04 3.06 3.34 1luvA1 TYR 34 HB3 -0.03 0.06 0.02 -0.04 2.98 2.98 1luvA1 TYR 34 HD2 -0.28 -0.02 -0.06 -0.04 7.15 6.75 1luvA1 TYR 34 HE2 -0.61 -0.05 -0.07 -0.04 6.85 6.07 1luvA1 VAL 35 H 0.11 0.58 -0.13 -0.55 8.24 8.25 1luvA1 VAL 35 HA -0.17 0.02 0.36 -0.75 4.13 3.59 1luvA1 VAL 35 HB -0.09 0.06 0.04 -0.04 2.12 2.10 1luvA1 VAL 35 HG13 -0.23 -0.05 -0.34 -0.04 0.97 0.31 1luvA1 VAL 35 HG23 -0.08 0.07 -0.08 -0.04 0.95 0.81 1luvA1 ASN 36 H -0.03 0.56 -0.03 -0.55 8.53 8.49 1luvA1 ASN 36 HA -0.01 0.03 0.46 -0.75 4.76 4.49 1luvA1 ASN 36 HB2 -0.03 0.08 0.18 -0.04 2.88 3.06 1luvA1 ASN 36 HB3 -0.01 -0.06 0.02 -0.04 2.79 2.70 1luvA1 ASN 36 HD21 -0.04 -0.02 0.00 -0.04 7.03 6.93 1luvA1 ASN 36 HD22 -0.04 -0.03 -0.01 -0.04 7.74 7.62 1luvA1 ASN 37 H 0.02 0.77 -0.06 -0.55 8.53 8.71 1luvA1 ASN 37 HA 0.04 -0.03 0.42 -0.75 4.76 4.44 1luvA1 ASN 37 HB2 0.10 0.13 0.16 -0.04 2.88 3.22 1luvA1 ASN 37 HB3 0.11 -0.09 0.05 -0.04 2.79 2.82 1luvA1 ASN 37 HD21 0.03 -0.05 -0.01 -0.04 7.03 6.96 1luvA1 ASN 37 HD22 0.10 -0.04 -0.04 -0.04 7.74 7.72 1luvA1 LEU 38 H 0.03 0.62 -0.28 -0.55 8.37 8.20 1luvA1 LEU 38 HA 0.04 -0.04 0.40 -0.75 4.35 4.00 1luvA1 LEU 38 HB2 -0.03 0.02 -0.12 -0.04 1.64 1.47 1luvA1 LEU 38 HB3 -0.07 0.17 0.20 -0.04 1.64 1.90 1luvA1 LEU 38 HG -0.05 -0.02 -0.28 -0.04 1.64 1.25 1luvA1 LEU 38 HD13 -0.06 -0.04 0.02 -0.04 0.93 0.81 1luvA1 LEU 38 HD23 -0.48 0.00 -0.01 -0.04 0.89 0.36 1luvA1 ASN 39 H 0.03 0.63 -0.06 -0.55 8.53 8.58 1luvA1 ASN 39 HA 0.11 -0.03 0.43 -0.75 4.76 4.51 1luvA1 ASN 39 HB2 0.03 0.16 0.21 -0.04 2.88 3.24 1luvA1 ASN 39 HB3 0.04 -0.05 0.05 -0.04 2.79 2.79 1luvA1 ASN 39 HD21 0.02 0.40 0.08 -0.04 7.03 7.49 1luvA1 ASN 39 HD22 0.01 -0.04 0.01 -0.04 7.74 7.67 1luvA1 VAL 40 H 0.04 0.50 -0.18 -0.55 8.24 8.05 1luvA1 VAL 40 HA 0.04 -0.00 0.42 -0.75 4.13 3.84 1luvA1 VAL 40 HB 0.04 0.14 0.16 -0.04 2.12 2.43 1luvA1 VAL 40 HG13 0.04 -0.02 -0.11 -0.04 0.97 0.83 1luvA1 VAL 40 HG23 0.02 0.03 0.04 -0.04 0.95 1.00 1luvA1 THR 41 H 0.06 0.57 -0.15 -0.55 8.28 8.22 1luvA1 THR 41 HA 0.08 -0.01 0.47 -0.75 4.39 4.18 1luvA1 THR 41 HB 0.08 0.12 0.15 -0.04 4.32 4.62 1luvA1 THR 41 HG23 0.12 -0.05 -0.14 -0.04 1.22 1.11 1luvA1 GLU 42 H 0.08 0.76 -0.00 -0.55 8.60 8.90 1luvA1 GLU 42 HA 0.11 -0.01 0.42 -0.75 4.29 4.05 1luvA1 GLU 42 HB2 0.10 0.14 0.19 -0.04 2.09 2.49 1luvA1 GLU 42 HB3 0.09 -0.03 -0.03 -0.04 1.99 1.98 1luvA1 GLU 42 HG2 0.05 -0.05 0.05 -0.04 2.34 2.34 1luvA1 GLU 42 HG3 0.07 0.04 0.03 -0.04 2.34 2.44 1luvA1 GLU 43 H 0.07 0.59 -0.14 -0.55 8.60 8.58 1luvA1 GLU 43 HA 0.06 0.00 0.42 -0.75 4.29 4.01 1luvA1 GLU 43 HB2 0.04 0.14 0.17 -0.04 2.09 2.41 1luvA1 GLU 43 HB3 0.04 0.09 0.14 -0.04 1.99 2.23 1luvA1 GLU 43 HG2 0.03 -0.01 -0.01 -0.04 2.34 2.31 1luvA1 GLU 43 HG3 0.03 -0.07 -0.01 -0.04 2.34 2.25 1luvA1 LYS 44 H 0.07 0.51 -0.13 -0.55 8.42 8.31 1luvA1 LYS 44 HA 0.03 -0.02 0.41 -0.75 4.32 3.98 1luvA1 LYS 44 HB2 0.07 0.20 0.18 -0.04 1.87 2.27 1luvA1 LYS 44 HB3 0.03 -0.08 0.02 -0.04 1.79 1.71 1luvA1 LYS 44 HG2 0.02 -0.07 0.06 -0.04 1.46 1.43 1luvA1 LYS 44 HG3 0.04 0.21 0.11 -0.04 1.46 1.78 1luvA1 LYS 44 HD2 0.05 0.01 -0.00 -0.04 1.69 1.70 1luvA1 LYS 44 HD3 0.03 -0.04 0.01 -0.04 1.68 1.63 1luvA1 LYS 44 HE2 0.02 -0.03 0.00 -0.04 2.99 2.94 1luvA1 LYS 44 HE3 0.03 0.02 -0.02 -0.04 2.99 2.98 1luvA1 TYR 45 H 0.18 0.47 -0.34 -0.55 8.29 8.05 1luvA1 TYR 45 HA 0.02 -0.01 0.49 -0.75 4.56 4.30 1luvA1 TYR 45 HB2 0.03 0.10 0.11 -0.04 3.06 3.26 1luvA1 TYR 45 HB3 0.03 0.09 0.14 -0.04 2.98 3.20 1luvA1 TYR 45 HD2 0.02 0.02 -0.15 -0.04 7.15 7.00 1luvA1 TYR 45 HE2 0.02 0.08 -0.02 -0.04 6.85 6.89 1luvA1 GLN 46 H 0.15 0.73 0.06 -0.55 8.47 8.88 1luvA1 GLN 46 HA 0.14 -0.01 0.39 -0.75 4.36 4.13 1luvA1 GLN 46 HB2 0.08 0.02 0.13 -0.04 2.15 2.35 1luvA1 GLN 46 HB3 0.06 0.13 0.18 -0.04 2.02 2.35 1luvA1 GLN 46 HG2 0.04 -0.00 0.00 -0.04 2.40 2.40 1luvA1 GLN 46 HG3 0.04 -0.03 -0.16 -0.04 2.39 2.20 1luvA1 GLN 46 HE21 0.05 0.01 0.03 -0.04 6.97 7.02 1luvA1 GLN 46 HE22 0.04 -0.06 0.11 -0.04 7.69 7.74 1luvA1 GLU 47 H 0.03 0.52 -0.24 -0.55 8.60 8.37 1luvA1 GLU 47 HA 0.01 0.03 0.46 -0.75 4.29 4.03 1luvA1 GLU 47 HB2 -0.00 0.14 0.14 -0.04 2.09 2.32 1luvA1 GLU 47 HB3 -0.00 -0.06 0.01 -0.04 1.99 1.89 1luvA1 GLU 47 HG2 0.01 -0.05 0.02 -0.04 2.34 2.29 1luvA1 GLU 47 HG3 0.02 0.25 0.05 -0.04 2.34 2.62 1luvA1 ALA 48 H -0.07 0.55 -0.10 -0.55 8.40 8.24 1luvA1 ALA 48 HA -0.07 -0.03 0.46 -0.75 4.34 3.94 1luvA1 ALA 48 HB3 -0.23 0.03 0.09 -0.04 1.41 1.26 1luvA1 LEU 49 H -0.08 0.72 -0.15 -0.55 8.37 8.31 1luvA1 LEU 49 HA -0.04 -0.02 0.40 -0.75 4.35 3.94 1luvA1 LEU 49 HB2 0.13 0.05 0.08 -0.04 1.64 1.86 1luvA1 LEU 49 HB3 0.08 0.11 0.13 -0.04 1.64 1.92 1luvA1 LEU 49 HG 0.06 0.01 -0.11 -0.04 1.64 1.55 1luvA1 LEU 49 HD13 0.11 -0.02 0.01 -0.04 0.93 0.99 1luvA1 LEU 49 HD23 0.15 -0.01 -0.03 -0.04 0.89 0.96 1luvA1 ALA 50 H 0.01 0.56 -0.12 -0.55 8.40 8.30 1luvA1 ALA 50 HA 0.01 0.01 0.37 -0.75 4.34 3.97 1luvA1 ALA 50 HB3 0.01 0.03 0.14 -0.04 1.41 1.54 1luvA1 LYS 51 H -0.02 0.38 -0.27 -0.55 8.42 7.96 1luvA1 LYS 51 HA -0.01 0.10 0.56 -0.75 4.32 4.21 1luvA1 LYS 51 HB2 -0.03 -0.05 0.07 -0.04 1.87 1.83 1luvA1 LYS 51 HB3 -0.01 -0.05 0.10 -0.04 1.79 1.79 1luvA1 LYS 51 HG2 -0.01 -0.02 0.01 -0.04 1.46 1.40 1luvA1 LYS 51 HG3 -0.01 0.25 0.08 -0.04 1.46 1.73 1luvA1 LYS 51 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 1luvA1 LYS 51 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 1luvA1 LYS 51 HE2 -0.03 -0.00 0.02 -0.04 2.99 2.94 1luvA1 LYS 51 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.93 1luvA1 GLY 52 H -0.02 0.40 -0.47 -0.55 8.43 7.79 1luvA1 GLY 52 HA2 -0.01 0.04 0.31 -0.51 4.01 3.84 1luvA1 GLY 52 HA3 -0.01 0.05 0.50 -0.51 4.01 4.05 1luvA1 ASP 53 H -0.04 0.49 -0.09 -0.55 8.40 8.21 1luvA1 ASP 53 HA -0.03 0.08 0.60 -0.75 4.63 4.53 1luvA1 ASP 53 HB2 -0.03 0.10 0.06 -0.04 2.71 2.79 1luvA1 ASP 53 HB3 -0.06 0.00 0.25 -0.04 2.70 2.84 1luvA1 VAL 54 H -0.02 0.38 0.22 -0.55 8.24 8.27 1luvA1 VAL 54 HA -0.04 0.09 0.36 -0.75 4.13 3.79 1luvA1 VAL 54 HB -0.01 -0.03 0.12 -0.04 2.12 2.16 1luvA1 VAL 54 HG13 0.00 0.00 -0.06 -0.04 0.97 0.88 1luvA1 VAL 54 HG23 -0.00 0.08 0.06 -0.04 0.95 1.05 1luvA1 THR 55 H -0.02 0.14 -0.04 -0.55 8.28 7.81 1luvA1 THR 55 HA -0.01 0.10 0.41 -0.75 4.39 4.14 1luvA1 THR 55 HB -0.02 -0.02 0.08 -0.04 4.32 4.32 1luvA1 THR 55 HG23 -0.01 0.02 -0.13 -0.04 1.22 1.06 1luvA1 ALA 56 H -0.05 0.11 -0.37 -0.55 8.40 7.54 1luvA1 ALA 56 HA -0.04 0.07 0.45 -0.75 4.34 4.07 1luvA1 ALA 56 HB3 -0.07 0.05 0.06 -0.04 1.41 1.41 1luvA1 GLN 57 H -0.14 0.41 -0.11 -0.55 8.47 8.08 1luvA1 GLN 57 HA -0.54 0.04 0.37 -0.75 4.36 3.48 1luvA1 GLN 57 HB2 -0.08 0.08 0.11 -0.04 2.15 2.22 1luvA1 GLN 57 HB3 -0.08 -0.02 -0.03 -0.04 2.02 1.85 1luvA1 GLN 57 HG2 -0.83 -0.02 -0.06 -0.04 2.40 1.45 1luvA1 GLN 57 HG3 -0.26 0.22 -0.10 -0.04 2.39 2.21 1luvA1 GLN 57 HE21 -0.01 0.01 -0.16 -0.04 6.97 6.77 1luvA1 GLN 57 HE22 -0.07 0.02 -0.61 -0.04 7.69 6.99 1luvA1 ILE 58 H -0.02 0.48 -0.24 -0.55 8.25 7.92 1luvA1 ILE 58 HA 0.07 0.04 0.50 -0.75 4.18 4.03 1luvA1 ILE 58 HB 0.01 0.09 0.16 -0.04 1.89 2.10 1luvA1 ILE 58 HG12 0.04 -0.03 0.02 -0.04 1.49 1.49 1luvA1 ILE 58 HG13 0.02 0.09 0.05 -0.04 1.21 1.33 1luvA1 ILE 58 HG23 0.02 -0.01 -0.09 -0.04 0.93 0.81 1luvA1 ILE 58 HD13 0.02 -0.02 -0.03 -0.04 0.88 0.80 1luvA1 ALA 59 H 0.00 0.47 -0.10 -0.55 8.40 8.22 1luvA1 ALA 59 HA 0.02 0.02 0.45 -0.75 4.34 4.08 1luvA1 ALA 59 HB3 0.01 0.01 0.13 -0.04 1.41 1.51 1luvA1 LEU 60 H 0.04 0.34 -0.55 -0.55 8.37 7.65 1luvA1 LEU 60 HA 0.08 0.05 0.66 -0.75 4.35 4.37 1luvA1 LEU 60 HB2 0.06 0.20 0.11 -0.04 1.64 1.97 1luvA1 LEU 60 HB3 0.22 -0.08 0.03 -0.04 1.64 1.77 1luvA1 LEU 60 HG 0.01 0.01 -0.11 -0.04 1.64 1.51 1luvA1 LEU 60 HD13 0.10 -0.01 0.04 -0.04 0.93 1.03 1luvA1 LEU 60 HD23 0.03 0.02 -0.11 -0.04 0.89 0.79 1luvA1 GLN 61 H 0.10 0.45 -0.27 -0.55 8.47 8.20 1luvA1 GLN 61 HA 0.12 -0.00 0.40 -0.75 4.36 4.12 1luvA1 GLN 61 HB2 0.07 0.15 0.17 -0.04 2.15 2.49 1luvA1 GLN 61 HB3 0.07 -0.08 0.03 -0.04 2.02 2.00 1luvA1 GLN 61 HG2 0.14 -0.05 0.05 -0.04 2.40 2.50 1luvA1 GLN 61 HG3 0.12 0.15 0.23 -0.04 2.39 2.85 1luvA1 GLN 61 HE21 0.06 -0.01 -0.01 -0.04 6.97 6.96 1luvA1 GLN 61 HE22 0.10 -0.00 -0.03 -0.04 7.69 7.72 1luvA1 PRO 62 HA 0.08 0.04 0.43 -0.51 4.44 4.48 1luvA1 PRO 62 HB2 0.04 0.04 0.05 -0.04 2.28 2.37 1luvA1 PRO 62 HB3 0.03 0.01 0.06 -0.04 2.02 2.07 1luvA1 PRO 62 HG2 0.03 0.08 0.06 -0.04 2.03 2.16 1luvA1 PRO 62 HG3 0.04 0.02 0.05 -0.04 2.03 2.10 1luvA1 PRO 62 HD2 0.06 0.30 -0.17 -0.04 3.68 3.82 1luvA1 PRO 62 HD3 0.06 0.20 0.11 -0.04 3.65 3.98 1luvA1 ALA 63 H 0.10 0.27 -0.25 -0.55 8.40 7.97 1luvA1 ALA 63 HA 0.21 0.02 0.48 -0.75 4.34 4.30 1luvA1 ALA 63 HB3 0.12 0.04 0.08 -0.04 1.41 1.61 1luvA1 LEU 64 H 0.11 0.53 -0.11 -0.55 8.37 8.35 1luvA1 LEU 64 HA 0.06 0.02 0.48 -0.75 4.35 4.16 1luvA1 LEU 64 HB2 0.08 0.06 0.06 -0.04 1.64 1.80 1luvA1 LEU 64 HB3 0.04 0.06 0.12 -0.04 1.64 1.82 1luvA1 LEU 64 HG -0.02 -0.09 -0.07 -0.04 1.64 1.42 1luvA1 LEU 64 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.87 1luvA1 LEU 64 HD23 -0.14 0.01 -0.07 -0.04 0.89 0.66 1luvA1 LYS 65 H 0.08 0.74 0.02 -0.55 8.42 8.71 1luvA1 LYS 65 HA 0.01 0.03 0.42 -0.75 4.32 4.04 1luvA1 LYS 65 HB2 0.05 0.04 0.09 -0.04 1.87 2.00 1luvA1 LYS 65 HB3 0.10 0.04 0.09 -0.04 1.79 1.98 1luvA1 LYS 65 HG2 0.08 -0.05 -0.20 -0.04 1.46 1.25 1luvA1 LYS 65 HG3 0.02 -0.02 0.04 -0.04 1.46 1.46 1luvA1 LYS 65 HD2 0.03 0.01 -0.02 -0.04 1.69 1.67 1luvA1 LYS 65 HD3 0.03 0.03 -0.02 -0.04 1.68 1.67 1luvA1 LYS 65 HE2 0.07 0.01 -0.04 -0.04 2.99 2.99 1luvA1 LYS 65 HE3 0.09 -0.05 -0.05 -0.04 2.99 2.94 1luvA1 PHE 66 H 0.25 0.53 -0.21 -0.55 8.34 8.35 1luvA1 PHE 66 HA 0.06 -0.04 0.36 -0.75 4.62 4.25 1luvA1 PHE 66 HB2 0.11 0.09 0.15 -0.04 3.15 3.45 1luvA1 PHE 66 HB3 0.11 0.03 0.19 -0.04 3.06 3.34 1luvA1 PHE 66 HD2 0.22 -0.04 -0.01 -0.04 7.28 7.41 1luvA1 PHE 66 HE2 0.56 -0.03 -0.04 -0.04 7.38 7.82 1luvA1 PHE 66 HZ 0.61 -0.02 -0.03 -0.04 7.32 7.83 1luvA1 ASN 67 H 0.16 0.70 0.01 -0.55 8.53 8.86 1luvA1 ASN 67 HA -0.15 0.02 0.61 -0.75 4.76 4.49 1luvA1 ASN 67 HB2 0.09 0.14 0.11 -0.04 2.88 3.17 1luvA1 ASN 67 HB3 0.08 0.10 0.06 -0.04 2.79 3.00 1luvA1 ASN 67 HD21 0.29 -0.07 0.01 -0.04 7.03 7.22 1luvA1 ASN 67 HD22 0.20 0.21 0.08 -0.04 7.74 8.18 1luvA1 GLY 68 H -0.01 0.64 -0.02 -0.55 8.43 8.49 1luvA1 GLY 68 HA2 -0.07 0.01 0.48 -0.51 4.01 3.92 1luvA1 GLY 68 HA3 -0.07 0.12 0.35 -0.51 4.01 3.90 1luvA1 GLY 69 H -0.09 0.51 -0.25 -0.55 8.43 8.05 1luvA1 GLY 69 HA2 -0.17 -0.11 0.51 -0.51 4.01 3.73 1luvA1 GLY 69 HA3 -0.14 0.39 0.37 -0.51 4.01 4.12 1luvA1 GLY 70 H -0.43 0.48 -0.24 -0.55 8.43 7.69 1luvA1 GLY 70 HA2 -0.47 -0.03 0.40 -0.51 4.01 3.41 1luvA1 GLY 70 HA3 -1.31 0.06 0.32 -0.51 4.01 2.57 1luvA1 HIS 71 H -0.07 0.44 -0.37 -0.55 8.41 7.87 1luvA1 HIS 71 HA 0.02 0.01 0.45 -0.75 4.63 4.37 1luvA1 HIS 71 HB2 0.04 0.03 -0.01 -0.04 3.26 3.27 1luvA1 HIS 71 HB3 -0.10 0.14 0.16 -0.04 3.20 3.37 1luvA1 HIS 71 HD2 -0.19 -0.00 -0.03 -0.04 6.97 6.70 1luvA1 HIS 71 HE1 0.17 0.23 0.03 -0.04 7.75 8.13 1luvA1 ILE 72 H -0.14 0.61 -0.03 -0.55 8.25 8.13 1luvA1 ILE 72 HA -0.27 0.03 0.42 -0.75 4.18 3.61 1luvA1 ILE 72 HB -0.23 0.09 0.24 -0.04 1.89 1.95 1luvA1 ILE 72 HG12 -0.14 -0.04 0.04 -0.04 1.49 1.31 1luvA1 ILE 72 HG13 -0.13 0.19 0.13 -0.04 1.21 1.35 1luvA1 ILE 72 HG23 -0.23 -0.04 -0.11 -0.04 0.93 0.51 1luvA1 ILE 72 HD13 -0.13 -0.04 -0.06 -0.04 0.88 0.62 1luvA1 ASN 73 H -0.36 0.78 -0.05 -0.55 8.53 8.34 1luvA1 ASN 73 HA -0.31 -0.03 0.33 -0.75 4.76 4.00 1luvA1 ASN 73 HB2 -0.94 0.06 0.07 -0.04 2.88 2.03 1luvA1 ASN 73 HB3 -2.24 -0.09 -0.05 -0.04 2.79 0.38 1luvA1 ASN 73 HD21 -0.41 0.24 -0.40 -0.04 7.03 6.42 1luvA1 ASN 73 HD22 -0.68 -0.12 -0.17 -0.04 7.74 6.73 1luvA1 HIS 74 H -0.33 0.55 -0.16 -0.55 8.41 7.92 1luvA1 HIS 74 HA -0.55 -0.02 0.50 -0.75 4.63 3.81 1luvA1 HIS 74 HB2 -0.91 0.19 0.19 -0.04 3.26 2.69 1luvA1 HIS 74 HB3 -0.64 -0.05 0.04 -0.04 3.20 2.51 1luvA1 HIS 74 HD2 -0.64 -0.02 -0.01 -0.04 6.97 6.25 1luvA1 HIS 74 HE1 0.03 -0.05 -0.02 -0.04 7.75 7.66 1luvA1 SER 75 H -0.20 0.54 -0.18 -0.55 8.46 8.08 1luvA1 SER 75 HA 0.30 0.02 0.43 -0.75 4.49 4.48 1luvA1 SER 75 HB2 -0.13 0.11 0.18 -0.04 3.95 4.06 1luvA1 SER 75 HB3 0.04 -0.06 0.06 -0.04 3.93 3.93 1luvA1 ILE 76 H -0.12 0.41 -0.29 -0.55 8.25 7.70 1luvA1 ILE 76 HA 0.04 0.05 0.43 -0.75 4.18 3.95 1luvA1 ILE 76 HB 0.13 0.09 0.12 -0.04 1.89 2.19 1luvA1 ILE 76 HG12 -0.00 -0.02 -0.01 -0.04 1.49 1.42 1luvA1 ILE 76 HG13 -0.07 0.19 0.09 -0.04 1.21 1.38 1luvA1 ILE 76 HG23 0.25 -0.03 -0.19 -0.04 0.93 0.91 1luvA1 ILE 76 HD13 -0.14 -0.05 -0.09 -0.04 0.88 0.56 1luvA1 PHE 77 H -0.10 0.60 -0.02 -0.55 8.34 8.26 1luvA1 PHE 77 HA -0.12 -0.02 0.37 -0.75 4.62 4.10 1luvA1 PHE 77 HB2 -0.20 0.07 0.11 -0.04 3.15 3.09 1luvA1 PHE 77 HB3 -0.84 0.05 0.16 -0.04 3.06 2.39 1luvA1 PHE 77 HD2 -0.47 0.05 0.01 -0.04 7.28 6.83 1luvA1 PHE 77 HE2 0.07 0.05 0.07 -0.04 7.38 7.53 1luvA1 PHE 77 HZ 0.10 0.05 0.04 -0.04 7.32 7.46 1luvA1 TRP 78 H -0.36 0.57 -0.13 -0.55 7.97 7.51 1luvA1 TRP 78 HA 0.01 -0.03 0.39 -0.75 4.62 4.24 1luvA1 TRP 78 HB2 0.06 0.13 0.08 -0.04 3.23 3.46 1luvA1 TRP 78 HB3 -0.04 -0.09 0.09 -0.04 3.23 3.14 1luvA1 TRP 78 HD1 0.26 0.03 -0.04 -0.04 7.22 7.44 1luvA1 TRP 78 HE1 1.06 -0.06 -0.09 -0.04 10.20 11.07 1luvA1 TRP 78 HE3 0.07 0.02 -0.05 -0.04 7.59 7.58 1luvA1 TRP 78 HZ2 0.18 0.02 -0.11 -0.04 7.44 7.48 1luvA1 TRP 78 HZ3 0.25 -0.02 -0.05 -0.04 7.13 7.27 1luvA1 TRP 78 HH2 -0.50 -0.09 -0.16 -0.04 7.19 6.39 1luvA1 THR 79 H 0.17 0.36 -0.24 -0.55 8.28 8.02 1luvA1 THR 79 HA 0.16 0.08 0.61 -0.75 4.39 4.49 1luvA1 THR 79 HB 0.08 -0.10 0.16 -0.04 4.32 4.42 1luvA1 THR 79 HG23 0.12 0.04 0.08 -0.04 1.22 1.43 1luvA1 ASN 80 H 0.02 0.38 -0.32 -0.55 8.53 8.07 1luvA1 ASN 80 HA -0.05 0.02 0.62 -0.75 4.76 4.60 1luvA1 ASN 80 HB2 -0.06 0.22 0.20 -0.04 2.88 3.20 1luvA1 ASN 80 HB3 -0.12 -0.12 0.16 -0.04 2.79 2.68 1luvA1 ASN 80 HD21 0.09 0.12 -0.06 -0.04 7.03 7.13 1luvA1 ASN 80 HD22 0.01 -0.02 -0.09 -0.04 7.74 7.61 1luvA1 LEU 81 H 0.02 0.36 -0.33 -0.55 8.37 7.88 1luvA1 LEU 81 HA -0.16 0.19 1.00 -0.75 4.35 4.62 1luvA1 LEU 81 HB2 0.01 0.06 0.06 -0.04 1.64 1.72 1luvA1 LEU 81 HB3 -0.19 -0.05 0.03 -0.04 1.64 1.38 1luvA1 LEU 81 HG -0.53 0.19 -0.11 -0.04 1.64 1.15 1luvA1 LEU 81 HD13 -0.50 -0.04 -0.06 -0.04 0.93 0.29 1luvA1 LEU 81 HD23 -0.29 0.01 -0.13 -0.04 0.89 0.44 1luvA1 SER 82 H -0.16 0.68 0.26 -0.55 8.46 8.69 1luvA1 SER 82 HA -0.28 0.12 0.54 -0.75 4.49 4.12 1luvA1 SER 82 HB2 0.00 0.15 -0.25 -0.04 3.95 3.82 1luvA1 SER 82 HB3 -0.03 -0.03 -0.16 -0.04 3.93 3.67 1luvA1 PRO 83 HA -0.07 0.16 0.47 -0.51 4.44 4.49 1luvA1 PRO 83 HB2 -0.02 0.02 0.10 -0.04 2.28 2.35 1luvA1 PRO 83 HB3 -0.08 0.13 0.17 -0.04 2.02 2.20 1luvA1 PRO 83 HG2 -0.01 -0.00 0.10 -0.04 2.03 2.08 1luvA1 PRO 83 HG3 0.00 -0.02 0.11 -0.04 2.03 2.08 1luvA1 PRO 83 HD2 -0.07 0.13 0.21 -0.04 3.68 3.91 1luvA1 PRO 83 HD3 -0.44 0.09 0.09 -0.04 3.65 3.35 1luvA1 ASN 84 H -0.01 0.01 -0.36 -0.55 8.53 7.62 1luvA1 ASN 84 HA 0.03 0.22 0.77 -0.75 4.76 5.03 1luvA1 ASN 84 HB2 0.04 0.00 0.18 -0.04 2.88 3.06 1luvA1 ASN 84 HB3 0.03 -0.04 0.04 -0.04 2.79 2.77 1luvA1 ASN 84 HD21 0.04 -0.05 -0.04 -0.04 7.03 6.94 1luvA1 ASN 84 HD22 0.04 0.01 0.02 -0.04 7.74 7.77 1luvA1 GLY 85 H -0.00 0.56 -0.46 -0.55 8.43 7.98 1luvA1 GLY 85 HA2 0.07 -0.09 0.36 -0.51 4.01 3.84 1luvA1 GLY 85 HA3 0.00 0.03 -0.12 -0.51 4.01 3.42 1luvA1 GLY 86 H 0.16 0.34 0.04 -0.55 8.43 8.43 1luvA1 GLY 86 HA2 0.27 0.23 0.41 -0.51 4.01 4.41 1luvA1 GLY 86 HA3 0.14 0.19 0.74 -0.51 4.01 4.57 1luvA1 GLY 87 H 0.18 0.08 0.16 -0.55 8.43 8.31 1luvA1 GLY 87 HA2 0.05 -0.04 0.35 -0.51 4.01 3.85 1luvA1 GLY 87 HA3 0.04 0.08 0.51 -0.51 4.01 4.13 1luvA1 GLU 88 H -0.24 0.19 0.23 -0.55 8.60 8.24 1luvA1 GLU 88 HA -1.36 0.21 0.88 -0.75 4.29 3.26 1luvA1 GLU 88 HB2 -0.74 0.11 0.01 -0.04 2.09 1.43 1luvA1 GLU 88 HB3 -2.07 -0.05 0.11 -0.04 1.99 -0.06 1luvA1 GLU 88 HG2 -0.35 0.06 -0.43 -0.04 2.34 1.58 1luvA1 GLU 88 HG3 -0.31 -0.03 -0.04 -0.04 2.34 1.92 1luvA1 PRO 89 HA -0.18 0.12 0.52 -0.51 4.44 4.38 1luvA1 PRO 89 HB2 -0.18 -0.05 0.05 -0.04 2.28 2.06 1luvA1 PRO 89 HB3 -0.07 0.07 0.06 -0.04 2.02 2.04 1luvA1 PRO 89 HG2 -0.59 -0.05 -0.10 -0.04 2.03 1.26 1luvA1 PRO 89 HG3 -0.74 0.07 -0.07 -0.04 2.03 1.25 1luvA1 PRO 89 HD2 -1.90 0.06 0.20 -0.04 3.68 2.00 1luvA1 PRO 89 HD3 -3.00 0.19 0.09 -0.04 3.65 0.90 1luvA1 LYS 90 H -0.09 0.15 0.15 -0.55 8.42 8.08 1luvA1 LYS 90 HA -0.16 0.24 0.84 -0.75 4.32 4.50 1luvA1 LYS 90 HB2 -0.07 -0.07 0.15 -0.04 1.87 1.84 1luvA1 LYS 90 HB3 -0.09 0.13 -0.12 -0.04 1.79 1.67 1luvA1 LYS 90 HG2 -0.02 -0.02 0.00 -0.04 1.46 1.38 1luvA1 LYS 90 HG3 -0.02 -0.04 -0.20 -0.04 1.46 1.15 1luvA1 LYS 90 HD2 -0.02 -0.01 -0.00 -0.04 1.69 1.62 1luvA1 LYS 90 HD3 -0.02 0.06 -0.02 -0.04 1.68 1.66 1luvA1 LYS 90 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.89 1luvA1 LYS 90 HE3 0.00 0.03 -0.01 -0.04 2.99 2.98 1luvA1 GLY 91 H -0.06 0.18 0.12 -0.55 8.43 8.12 1luvA1 GLY 91 HA2 -0.03 0.10 0.34 -0.51 4.01 3.91 1luvA1 GLY 91 HA3 -0.01 0.03 0.37 -0.51 4.01 3.89 1luvA1 GLU 92 H 0.02 0.16 0.18 -0.55 8.60 8.42 1luvA1 GLU 92 HA 0.03 0.06 0.36 -0.75 4.29 3.99 1luvA1 GLU 92 HB2 0.12 -0.02 0.18 -0.04 2.09 2.34 1luvA1 GLU 92 HB3 0.31 0.09 -0.05 -0.04 1.99 2.30 1luvA1 GLU 92 HG2 0.07 -0.02 0.07 -0.04 2.34 2.41 1luvA1 GLU 92 HG3 0.07 0.01 0.08 -0.04 2.34 2.45 1luvA1 LEU 93 H -0.05 0.17 -0.01 -0.55 8.37 7.93 1luvA1 LEU 93 HA -0.77 0.09 0.37 -0.75 4.35 3.28 1luvA1 LEU 93 HB2 -0.09 0.02 0.13 -0.04 1.64 1.66 1luvA1 LEU 93 HB3 -0.13 -0.03 0.03 -0.04 1.64 1.47 1luvA1 LEU 93 HG -0.28 0.06 -0.04 -0.04 1.64 1.34 1luvA1 LEU 93 HD13 0.25 -0.01 -0.13 -0.04 0.93 1.00 1luvA1 LEU 93 HD23 -0.17 -0.01 -0.15 -0.04 0.89 0.52 1luvA1 LEU 94 H -0.16 0.34 -0.39 -0.55 8.37 7.61 1luvA1 LEU 94 HA -0.22 0.01 0.27 -0.75 4.35 3.66 1luvA1 LEU 94 HB2 -0.26 0.07 -0.45 -0.04 1.64 0.96 1luvA1 LEU 94 HB3 -0.14 0.07 -0.23 -0.04 1.64 1.29 1luvA1 LEU 94 HG -0.12 -0.04 -0.28 -0.04 1.64 1.16 1luvA1 LEU 94 HD13 -0.33 0.00 -0.00 -0.04 0.93 0.56 1luvA1 LEU 94 HD23 -0.17 0.04 -0.02 -0.04 0.89 0.70 1luvA1 GLU 95 H -0.08 0.56 -0.32 -0.55 8.60 8.20 1luvA1 GLU 95 HA -0.03 -0.02 0.35 -0.75 4.29 3.84 1luvA1 GLU 95 HB2 -0.02 -0.05 0.00 -0.04 2.09 1.98 1luvA1 GLU 95 HB3 -0.02 0.24 0.16 -0.04 1.99 2.33 1luvA1 GLU 95 HG2 0.01 0.03 -0.27 -0.04 2.34 2.07 1luvA1 GLU 95 HG3 -0.00 -0.04 -0.03 -0.04 2.34 2.23 1luvA1 ALA 96 H -0.09 0.57 -0.10 -0.55 8.40 8.23 1luvA1 ALA 96 HA 0.02 0.05 0.43 -0.75 4.34 4.09 1luvA1 ALA 96 HB3 -0.03 0.02 0.07 -0.04 1.41 1.43 1luvA1 ILE 97 H -0.08 0.56 -0.20 -0.55 8.25 7.98 1luvA1 ILE 97 HA 0.20 0.02 0.35 -0.75 4.18 4.00 1luvA1 ILE 97 HB -0.06 0.11 0.10 -0.04 1.89 2.00 1luvA1 ILE 97 HG12 -0.29 -0.03 -0.05 -0.04 1.49 1.08 1luvA1 ILE 97 HG13 -0.17 0.17 -0.02 -0.04 1.21 1.15 1luvA1 ILE 97 HG23 0.09 -0.04 -0.28 -0.04 0.93 0.66 1luvA1 ILE 97 HD13 -0.33 -0.02 -0.10 -0.04 0.88 0.40 1luvA1 LYS 98 H 0.00 0.67 -0.16 -0.55 8.42 8.39 1luvA1 LYS 98 HA 0.07 -0.13 0.02 -0.75 4.32 3.52 1luvA1 LYS 98 HB2 -0.00 0.14 0.09 -0.04 1.87 2.05 1luvA1 LYS 98 HB3 0.01 0.05 -0.06 -0.04 1.79 1.75 1luvA1 LYS 98 HG2 0.02 -0.20 0.01 -0.04 1.46 1.25 1luvA1 LYS 98 HG3 -0.02 0.18 -0.01 -0.04 1.46 1.58 1luvA1 LYS 98 HD2 -0.02 0.03 -0.05 -0.04 1.69 1.61 1luvA1 LYS 98 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.64 1luvA1 LYS 98 HE2 -0.07 -0.01 -0.13 -0.04 2.99 2.73 1luvA1 LYS 98 HE3 -0.04 0.00 -0.04 -0.04 2.99 2.87 1luvA1 ARG 99 H 0.00 0.49 -0.28 -0.55 8.46 8.12 1luvA1 ARG 99 HA -0.01 0.02 0.40 -0.75 4.34 4.00 1luvA1 ARG 99 HB2 0.00 -0.04 0.10 -0.04 1.90 1.92 1luvA1 ARG 99 HB3 -0.00 0.07 0.22 -0.04 1.80 2.05 1luvA1 ARG 99 HG2 -0.03 0.03 -0.24 -0.04 1.67 1.40 1luvA1 ARG 99 HG3 -0.01 -0.04 -0.01 -0.04 1.67 1.56 1luvA1 ARG 99 HD2 0.02 -0.04 -0.01 -0.04 3.22 3.15 1luvA1 ARG 99 HD3 0.04 -0.01 -0.00 -0.04 3.22 3.20 1luvA1 ASP 100 H -0.08 0.58 -0.05 -0.55 8.40 8.30 1luvA1 ASP 100 HA -0.26 0.18 0.79 -0.75 4.63 4.59 1luvA1 ASP 100 HB2 -0.58 -0.01 0.06 -0.04 2.71 2.14 1luvA1 ASP 100 HB3 -0.76 0.02 0.09 -0.04 2.70 2.01 1luvA1 PHE 101 H 0.04 0.45 -0.16 -0.55 8.34 8.12 1luvA1 PHE 101 HA 0.03 0.23 0.91 -0.75 4.62 5.03 1luvA1 PHE 101 HB2 0.10 0.08 0.02 -0.04 3.15 3.30 1luvA1 PHE 101 HB3 0.10 -0.09 0.05 -0.04 3.06 3.08 1luvA1 PHE 101 HD2 0.03 0.04 -0.01 -0.04 7.28 7.31 1luvA1 PHE 101 HE2 0.04 -0.04 -0.10 -0.04 7.38 7.23 1luvA1 PHE 101 HZ 0.12 -0.09 -0.33 -0.04 7.32 6.99 1luvA1 GLY 102 H 0.04 0.40 -0.17 -0.55 8.43 8.16 1luvA1 GLY 102 HA2 0.03 0.06 0.41 -0.51 4.01 4.00 1luvA1 GLY 102 HA3 0.05 0.07 0.69 -0.51 4.01 4.30 1luvA1 SER 103 H 0.12 0.41 -0.41 -0.55 8.46 8.03 1luvA1 SER 103 HA 0.07 0.14 0.49 -0.75 4.49 4.43 1luvA1 SER 103 HB2 0.04 -0.06 0.14 -0.04 3.95 4.03 1luvA1 SER 103 HB3 0.03 0.24 -0.17 -0.04 3.93 3.98 1luvA1 PHE 104 H 0.16 0.22 0.10 -0.55 8.34 8.27 1luvA1 PHE 104 HA 0.04 0.11 0.36 -0.75 4.62 4.38 1luvA1 PHE 104 HB2 -0.13 0.05 0.11 -0.04 3.15 3.14 1luvA1 PHE 104 HB3 -0.11 -0.02 0.11 -0.04 3.06 3.00 1luvA1 PHE 104 HD2 -0.17 -0.03 -0.04 -0.04 7.28 7.00 1luvA1 PHE 104 HE2 -0.37 0.04 -0.03 -0.04 7.38 6.98 1luvA1 PHE 104 HZ 0.03 0.15 0.06 -0.04 7.32 7.52 1luvA1 ASP 105 H 0.01 0.09 -0.13 -0.55 8.40 7.83 1luvA1 ASP 105 HA -0.36 0.11 0.35 -0.75 4.63 3.98 1luvA1 ASP 105 HB2 -0.06 -0.00 0.09 -0.04 2.71 2.70 1luvA1 ASP 105 HB3 -0.08 0.02 -0.01 -0.04 2.70 2.59 1luvA1 LYS 106 H -0.04 0.05 -0.31 -0.55 8.42 7.56 1luvA1 LYS 106 HA -0.08 0.04 0.41 -0.75 4.32 3.93 1luvA1 LYS 106 HB2 0.06 0.01 0.15 -0.04 1.87 2.05 1luvA1 LYS 106 HB3 0.06 0.11 0.08 -0.04 1.79 1.99 1luvA1 LYS 106 HG2 -0.01 -0.01 0.03 -0.04 1.46 1.43 1luvA1 LYS 106 HG3 -0.01 -0.13 0.00 -0.04 1.46 1.28 1luvA1 LYS 106 HD2 0.03 -0.04 0.07 -0.04 1.69 1.71 1luvA1 LYS 106 HD3 0.04 0.09 0.06 -0.04 1.68 1.83 1luvA1 LYS 106 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1luvA1 LYS 106 HE3 -0.00 -0.05 -0.02 -0.04 2.99 2.87 1luvA1 PHE 107 H 0.03 0.47 -0.20 -0.55 8.34 8.08 1luvA1 PHE 107 HA -0.38 0.04 0.42 -0.75 4.62 3.94 1luvA1 PHE 107 HB2 -0.27 0.02 0.05 -0.04 3.15 2.91 1luvA1 PHE 107 HB3 -0.27 0.09 0.18 -0.04 3.06 3.02 1luvA1 PHE 107 HD2 -0.79 0.01 -0.01 -0.04 7.28 6.45 1luvA1 PHE 107 HE2 0.34 0.01 -0.07 -0.04 7.38 7.61 1luvA1 PHE 107 HZ 0.42 0.01 -0.09 -0.04 7.32 7.62 1luvA1 LYS 108 H -0.72 0.60 -0.09 -0.55 8.42 7.65 1luvA1 LYS 108 HA -1.33 0.00 0.36 -0.75 4.32 2.60 1luvA1 LYS 108 HB2 -0.84 0.15 0.18 -0.04 1.87 1.32 1luvA1 LYS 108 HB3 -1.14 -0.02 -0.06 -0.04 1.79 0.52 1luvA1 LYS 108 HG2 -2.91 -0.01 0.03 -0.04 1.46 -1.47 1luvA1 LYS 108 HG3 -1.71 0.03 0.03 -0.04 1.46 -0.22 1luvA1 LYS 108 HD2 -0.81 -0.05 -0.01 -0.04 1.69 0.78 1luvA1 LYS 108 HD3 -1.39 0.01 -0.01 -0.04 1.68 0.24 1luvA1 LYS 108 HE2 -0.52 0.04 0.01 -0.04 2.99 2.48 1luvA1 LYS 108 HE3 -0.54 -0.02 -0.03 -0.04 2.99 2.36 1luvA1 GLU 109 H -0.36 0.47 -0.23 -0.55 8.60 7.93 1luvA1 GLU 109 HA -0.16 0.00 0.41 -0.75 4.29 3.79 1luvA1 GLU 109 HB2 -0.17 0.09 0.15 -0.04 2.09 2.11 1luvA1 GLU 109 HB3 -0.11 0.07 0.05 -0.04 1.99 1.97 1luvA1 GLU 109 HG2 -0.07 -0.02 0.01 -0.04 2.34 2.21 1luvA1 GLU 109 HG3 -0.11 -0.02 0.04 -0.04 2.34 2.20 1luvA1 LYS 110 H -0.19 0.60 -0.11 -0.55 8.42 8.17 1luvA1 LYS 110 HA -0.03 0.01 0.44 -0.75 4.32 3.99 1luvA1 LYS 110 HB2 -0.15 0.09 0.20 -0.04 1.87 1.97 1luvA1 LYS 110 HB3 0.05 -0.06 0.02 -0.04 1.79 1.75 1luvA1 LYS 110 HG2 0.01 0.32 0.09 -0.04 1.46 1.83 1luvA1 LYS 110 HG3 0.21 -0.03 -0.01 -0.04 1.46 1.60 1luvA1 LYS 110 HD2 0.10 -0.02 0.02 -0.04 1.69 1.75 1luvA1 LYS 110 HD3 0.03 -0.05 0.00 -0.04 1.68 1.62 1luvA1 LYS 110 HE2 0.15 0.04 0.01 -0.04 2.99 3.15 1luvA1 LYS 110 HE3 0.06 -0.03 -0.00 -0.04 2.99 2.98 1luvA1 LEU 111 H -0.32 0.71 -0.02 -0.55 8.37 8.19 1luvA1 LEU 111 HA -0.01 0.01 0.42 -0.75 4.35 4.01 1luvA1 LEU 111 HB2 -0.14 -0.01 0.02 -0.04 1.64 1.47 1luvA1 LEU 111 HB3 -0.15 0.09 0.05 -0.04 1.64 1.59 1luvA1 LEU 111 HG -0.06 0.00 -0.27 -0.04 1.64 1.28 1luvA1 LEU 111 HD13 0.05 -0.01 -0.17 -0.04 0.93 0.76 1luvA1 LEU 111 HD23 0.18 -0.00 -0.17 -0.04 0.89 0.86 1luvA1 THR 112 H -0.02 0.65 -0.22 -0.55 8.28 8.14 1luvA1 THR 112 HA -0.00 -0.01 0.39 -0.75 4.39 4.01 1luvA1 THR 112 HB -0.01 0.10 0.15 -0.04 4.32 4.51 1luvA1 THR 112 HG23 -0.00 -0.03 -0.10 -0.04 1.22 1.04 1luvA1 ALA 113 H -0.04 0.62 -0.18 -0.55 8.40 8.26 1luvA1 ALA 113 HA -0.02 -0.03 0.35 -0.75 4.34 3.88 1luvA1 ALA 113 HB3 -0.01 0.04 0.11 -0.04 1.41 1.50 1luvA1 ALA 114 H -0.00 0.49 -0.20 -0.55 8.40 8.14 1luvA1 ALA 114 HA 0.02 0.02 0.35 -0.75 4.34 3.98 1luvA1 ALA 114 HB3 0.05 0.01 -0.00 -0.04 1.41 1.43 1luvA1 SER 115 H -0.04 0.52 -0.25 -0.55 8.46 8.14 1luvA1 SER 115 HA -0.06 -0.01 0.35 -0.75 4.49 4.02 1luvA1 SER 115 HB2 -0.13 0.08 0.14 -0.04 3.95 4.00 1luvA1 SER 115 HB3 -0.16 -0.05 -0.04 -0.04 3.93 3.63 1luvA1 VAL 116 H -0.06 0.75 -0.02 -0.55 8.24 8.37 1luvA1 VAL 116 HA -0.07 0.00 0.41 -0.75 4.13 3.72 1luvA1 VAL 116 HB -0.04 0.08 0.06 -0.04 2.12 2.17 1luvA1 VAL 116 HG13 -0.04 -0.03 -0.09 -0.04 0.97 0.78 1luvA1 VAL 116 HG23 -0.09 -0.02 -0.04 -0.04 0.95 0.76 1luvA1 GLY 117 H -0.02 0.40 -0.49 -0.55 8.43 7.77 1luvA1 GLY 117 HA2 -0.01 -0.04 0.29 -0.51 4.01 3.74 1luvA1 GLY 117 HA3 -0.00 0.01 0.24 -0.51 4.01 3.75 1luvA1 VAL 118 H -0.02 0.31 -0.46 -0.55 8.24 7.52 1luvA1 VAL 118 HA -0.00 -0.07 0.30 -0.75 4.13 3.61 1luvA1 VAL 118 HB -0.04 0.11 -0.06 -0.04 2.12 2.09 1luvA1 VAL 118 HG13 -0.05 -0.05 -0.65 -0.04 0.97 0.18 1luvA1 VAL 118 HG23 0.02 0.02 -0.14 -0.04 0.95 0.81 1luvA1 GLN 119 H -0.02 0.10 0.14 -0.55 8.47 8.14 1luvA1 GLN 119 HA -0.03 0.11 0.71 -0.75 4.36 4.39 1luvA1 GLN 119 HB2 -0.02 -0.05 0.21 -0.04 2.15 2.25 1luvA1 GLN 119 HB3 -0.03 -0.07 0.05 -0.04 2.02 1.94 1luvA1 GLN 119 HG2 -0.02 -0.01 0.01 -0.04 2.40 2.35 1luvA1 GLN 119 HG3 -0.01 0.24 0.03 -0.04 2.39 2.61 1luvA1 GLN 119 HE21 -0.01 -0.05 0.02 -0.04 6.97 6.89 1luvA1 GLN 119 HE22 -0.01 0.04 0.01 -0.04 7.69 7.70 1luvA1 GLY 120 H -0.07 0.20 0.15 -0.55 8.43 8.16 1luvA1 GLY 120 HA2 -0.15 -0.04 0.33 -0.51 4.01 3.64 1luvA1 GLY 120 HA3 -0.14 0.12 0.83 -0.51 4.01 4.30 1luvA1 SER 121 H -0.37 0.09 0.19 -0.55 8.46 7.82 1luvA1 SER 121 HA -0.60 0.20 0.73 -0.75 4.49 4.07 1luvA1 SER 121 HB2 -1.22 -0.05 0.12 -0.04 3.95 2.76 1luvA1 SER 121 HB3 -3.44 -0.00 0.11 -0.04 3.93 0.55 1luvA1 GLY 122 H -0.41 0.15 0.09 -0.55 8.43 7.71 1luvA1 GLY 122 HA2 0.37 0.22 0.28 -0.51 4.01 4.38 1luvA1 GLY 122 HA3 0.07 0.23 0.64 -0.51 4.01 4.43 1luvA1 TRP 123 H 0.37 0.81 0.33 -0.55 7.97 8.93 1luvA1 TRP 123 HA -0.11 0.16 1.14 -0.75 4.62 5.06 1luvA1 TRP 123 HB2 0.26 0.03 -0.02 -0.04 3.23 3.45 1luvA1 TRP 123 HB3 -0.36 0.01 -0.12 -0.04 3.23 2.72 1luvA1 TRP 123 HD1 0.30 0.31 -0.24 -0.04 7.22 7.55 1luvA1 TRP 123 HE1 -0.07 -0.03 -0.10 -0.04 10.20 9.96 1luvA1 TRP 123 HE3 -0.91 0.02 -0.32 -0.04 7.59 6.35 1luvA1 TRP 123 HZ2 -1.07 -0.00 -0.09 -0.04 7.44 6.24 1luvA1 TRP 123 HZ3 -1.06 0.03 -0.19 -0.04 7.13 5.87 1luvA1 TRP 123 HH2 -1.20 0.02 -0.18 -0.04 7.19 5.79 1luvA1 GLY 124 H -0.14 0.62 0.36 -0.55 8.43 8.72 1luvA1 GLY 124 HA2 0.09 0.18 0.95 -0.51 4.01 4.72 1luvA1 GLY 124 HA3 -0.06 0.03 0.32 -0.51 4.01 3.79 1luvA1 TRP 125 H 0.27 0.76 0.38 -0.55 7.97 8.82 1luvA1 TRP 125 HA 0.10 0.24 1.15 -0.75 4.62 5.36 1luvA1 TRP 125 HB2 0.08 0.02 -0.07 -0.04 3.23 3.22 1luvA1 TRP 125 HB3 0.08 -0.01 -0.20 -0.04 3.23 3.06 1luvA1 TRP 125 HD1 0.09 0.07 -0.38 -0.04 7.22 6.96 1luvA1 TRP 125 HE1 -0.18 0.08 -0.19 -0.04 10.20 9.87 1luvA1 TRP 125 HE3 0.04 0.05 -0.27 -0.04 7.59 7.37 1luvA1 TRP 125 HZ2 -0.87 0.01 -0.07 -0.04 7.44 6.47 1luvA1 TRP 125 HZ3 -0.04 0.03 -0.30 -0.04 7.13 6.78 1luvA1 TRP 125 HH2 -0.32 0.07 -0.05 -0.04 7.19 6.85 1luvA1 LEU 126 H 0.42 0.66 0.37 -0.55 8.37 9.27 1luvA1 LEU 126 HA 0.34 0.15 0.87 -0.75 4.35 4.96 1luvA1 LEU 126 HB2 0.49 0.01 0.06 -0.04 1.64 2.16 1luvA1 LEU 126 HB3 0.34 -0.05 0.24 -0.04 1.64 2.13 1luvA1 LEU 126 HG 0.28 -0.02 -0.31 -0.04 1.64 1.55 1luvA1 LEU 126 HD13 0.24 0.02 -0.02 -0.04 0.93 1.13 1luvA1 LEU 126 HD23 0.11 -0.01 -0.09 -0.04 0.89 0.86 1luvA1 GLY 127 H 0.28 0.92 0.32 -0.55 8.43 9.41 1luvA1 GLY 127 HA2 0.23 0.18 0.97 -0.51 4.01 4.87 1luvA1 GLY 127 HA3 0.16 -0.04 0.14 -0.51 4.01 3.76 1luvA1 PHE 128 H 0.23 0.49 0.23 -0.55 8.34 8.74 1luvA1 PHE 128 HA 0.17 0.20 0.94 -0.75 4.62 5.18 1luvA1 PHE 128 HB2 0.17 0.01 -0.13 -0.04 3.15 3.16 1luvA1 PHE 128 HB3 0.06 -0.03 0.09 -0.04 3.06 3.13 1luvA1 PHE 128 HD2 0.13 -0.08 -0.24 -0.04 7.28 7.04 1luvA1 PHE 128 HE2 0.05 0.04 -0.21 -0.04 7.38 7.22 1luvA1 PHE 128 HZ -0.02 0.08 -0.13 -0.04 7.32 7.21 1luvA1 ASN 129 H -0.45 0.85 0.19 -0.55 8.53 8.58 1luvA1 ASN 129 HA -0.17 0.10 0.73 -0.75 4.76 4.67 1luvA1 ASN 129 HB2 -0.05 0.07 -0.03 -0.04 2.88 2.84 1luvA1 ASN 129 HB3 -0.34 -0.02 0.17 -0.04 2.79 2.57 1luvA1 ASN 129 HD21 -0.06 0.03 -0.02 -0.04 7.03 6.94 1luvA1 ASN 129 HD22 0.01 0.07 -0.05 -0.04 7.74 7.73 1luvA1 LYS 130 H -0.13 0.27 0.14 -0.55 8.42 8.14 1luvA1 LYS 130 HA -0.08 0.16 0.38 -0.75 4.32 4.03 1luvA1 LYS 130 HB2 -0.01 -0.03 0.15 -0.04 1.87 1.94 1luvA1 LYS 130 HB3 0.03 0.04 -0.00 -0.04 1.79 1.82 1luvA1 LYS 130 HG2 0.32 0.12 0.06 -0.04 1.46 1.92 1luvA1 LYS 130 HG3 0.19 -0.01 0.07 -0.04 1.46 1.67 1luvA1 LYS 130 HD2 0.04 -0.00 0.04 -0.04 1.69 1.73 1luvA1 LYS 130 HD3 0.05 -0.01 0.03 -0.04 1.68 1.71 1luvA1 LYS 130 HE2 0.07 -0.02 0.04 -0.04 2.99 3.03 1luvA1 LYS 130 HE3 0.03 -0.02 0.02 -0.04 2.99 2.97 1luvA1 GLU 131 H -0.13 0.04 -0.10 -0.55 8.60 7.87 1luvA1 GLU 131 HA -0.07 0.12 0.42 -0.75 4.29 4.01 1luvA1 GLU 131 HB2 -0.06 0.01 0.08 -0.04 2.09 2.08 1luvA1 GLU 131 HB3 -0.10 -0.08 0.08 -0.04 1.99 1.85 1luvA1 GLU 131 HG2 -0.08 0.02 -0.27 -0.04 2.34 1.97 1luvA1 GLU 131 HG3 -0.06 0.03 -0.03 -0.04 2.34 2.24 1luvA1 ARG 132 H -0.27 -0.01 -0.15 -0.55 8.46 7.48 1luvA1 ARG 132 HA -0.23 0.10 0.47 -0.75 4.34 3.93 1luvA1 ARG 132 HB2 -0.82 -0.04 0.02 -0.04 1.90 1.03 1luvA1 ARG 132 HB3 -0.98 0.04 -0.01 -0.04 1.80 0.81 1luvA1 ARG 132 HG2 -0.16 -0.08 -0.02 -0.04 1.67 1.36 1luvA1 ARG 132 HG3 -0.11 0.02 -0.01 -0.04 1.67 1.53 1luvA1 ARG 132 HD2 -0.12 0.06 -0.04 -0.04 3.22 3.08 1luvA1 ARG 132 HD3 -0.05 -0.02 -0.04 -0.04 3.22 3.07 1luvA1 GLY 133 H -0.41 0.27 -0.39 -0.55 8.43 7.36 1luvA1 GLY 133 HA2 -0.21 0.06 0.27 -0.51 4.01 3.62 1luvA1 GLY 133 HA3 -0.07 0.05 0.41 -0.51 4.01 3.90 1luvA1 HIS 134 H -0.56 0.22 0.08 -0.55 8.41 7.60 1luvA1 HIS 134 HA 0.12 0.11 0.61 -0.75 4.63 4.71 1luvA1 HIS 134 HB2 -0.05 -0.04 0.11 -0.04 3.26 3.24 1luvA1 HIS 134 HB3 -0.03 0.14 -0.21 -0.04 3.20 3.05 1luvA1 HIS 134 HD2 -0.06 0.04 -0.10 -0.04 6.97 6.81 1luvA1 HIS 134 HE1 -0.06 -0.06 -0.07 -0.04 7.75 7.52 1luvA1 LEU 135 H 0.18 0.12 0.12 -0.55 8.37 8.24 1luvA1 LEU 135 HA 0.32 0.20 0.68 -0.75 4.35 4.79 1luvA1 LEU 135 HB2 0.17 -0.01 0.01 -0.04 1.64 1.76 1luvA1 LEU 135 HB3 0.42 0.01 0.02 -0.04 1.64 2.05 1luvA1 LEU 135 HG 0.29 -0.04 -0.03 -0.04 1.64 1.82 1luvA1 LEU 135 HD13 0.08 0.01 -0.20 -0.04 0.93 0.77 1luvA1 LEU 135 HD23 0.40 0.00 -0.11 -0.04 0.89 1.14 1luvA1 GLN 136 H 0.29 0.64 0.31 -0.55 8.47 9.17 1luvA1 GLN 136 HA 0.19 0.11 0.62 -0.75 4.36 4.53 1luvA1 GLN 136 HB2 0.16 0.05 -0.37 -0.04 2.15 1.95 1luvA1 GLN 136 HB3 0.14 -0.09 -0.19 -0.04 2.02 1.83 1luvA1 GLN 136 HG2 0.13 0.13 -0.12 -0.04 2.40 2.49 1luvA1 GLN 136 HG3 0.08 0.03 0.06 -0.04 2.39 2.52 1luvA1 GLN 136 HE21 0.05 -0.02 -0.05 -0.04 6.97 6.91 1luvA1 GLN 136 HE22 0.07 0.07 -0.06 -0.04 7.69 7.74 1luvA1 ILE 137 H 0.28 0.20 0.16 -0.55 8.25 8.34 1luvA1 ILE 137 HA 0.27 0.30 1.07 -0.75 4.18 5.07 1luvA1 ILE 137 HB 0.25 -0.02 0.10 -0.04 1.89 2.17 1luvA1 ILE 137 HG12 0.22 0.06 0.02 -0.04 1.49 1.75 1luvA1 ILE 137 HG13 0.28 -0.09 -0.14 -0.04 1.21 1.21 1luvA1 ILE 137 HG23 0.14 0.02 -0.16 -0.04 0.93 0.89 1luvA1 ILE 137 HD13 -0.03 0.00 -0.15 -0.04 0.88 0.67 1luvA1 ALA 138 H 0.25 0.60 0.33 -0.55 8.40 9.04 1luvA1 ALA 138 HA 0.14 0.13 0.65 -0.75 4.34 4.50 1luvA1 ALA 138 HB3 0.13 0.02 -0.16 -0.04 1.41 1.36 1luvA1 ALA 139 H 0.13 0.23 0.17 -0.55 8.40 8.39 1luvA1 ALA 139 HA 0.23 0.23 1.09 -0.75 4.34 5.13 1luvA1 ALA 139 HB3 0.10 0.00 0.01 -0.04 1.41 1.48 1luvA1 CYS 140 H 0.34 0.71 0.29 -0.55 8.50 9.29 1luvA1 CYS 140 HA 0.16 0.20 0.91 -0.75 4.58 5.10 1luvA1 CYS 140 HB2 0.39 -0.08 -0.08 -0.04 2.97 3.16 1luvA1 CYS 140 HB3 0.16 0.14 -0.10 -0.04 2.97 3.13 1luvA1 PRO 141 HA 0.12 0.24 0.74 -0.51 4.44 5.03 1luvA1 PRO 141 HB2 0.07 -0.03 0.04 -0.04 2.28 2.32 1luvA1 PRO 141 HB3 0.06 0.06 0.08 -0.04 2.02 2.18 1luvA1 PRO 141 HG2 0.11 -0.06 0.07 -0.04 2.03 2.10 1luvA1 PRO 141 HG3 0.07 0.05 0.07 -0.04 2.03 2.17 1luvA1 PRO 141 HD2 0.11 0.10 0.19 -0.04 3.68 4.04 1luvA1 PRO 141 HD3 0.09 0.19 0.14 -0.04 3.65 4.03 1luvA1 ASN 142 H 0.06 0.71 0.15 -0.55 8.53 8.90 1luvA1 ASN 142 HA 0.29 -0.08 0.16 -0.75 4.76 4.38 1luvA1 ASN 142 HB2 0.31 0.07 -0.10 -0.04 2.88 3.12 1luvA1 ASN 142 HB3 0.59 -0.03 0.13 -0.04 2.79 3.44 1luvA1 ASN 142 HD21 0.01 0.03 -0.01 -0.04 7.03 7.02 1luvA1 ASN 142 HD22 0.09 0.03 -0.10 -0.04 7.74 7.73 1luvA1 GLN 143 H 0.57 0.07 0.13 -0.55 8.47 8.70 1luvA1 GLN 143 HA 0.35 0.22 0.80 -0.75 4.36 4.98 1luvA1 GLN 143 HB2 0.06 -0.01 0.13 -0.04 2.15 2.29 1luvA1 GLN 143 HB3 -0.23 -0.07 -0.02 -0.04 2.02 1.66 1luvA1 GLN 143 HG2 0.27 -0.12 -0.15 -0.04 2.40 2.36 1luvA1 GLN 143 HG3 -1.07 0.07 0.02 -0.04 2.39 1.37 1luvA1 GLN 143 HE21 -0.54 -0.03 -0.08 -0.04 6.97 6.28 1luvA1 GLN 143 HE22 -1.30 -0.06 -0.10 -0.04 7.69 6.19 1luvA1 ASP 144 H 0.23 0.36 -0.05 -0.55 8.40 8.39 1luvA1 ASP 144 HA 0.04 0.01 0.32 -0.75 4.63 4.25 1luvA1 ASP 144 HB2 0.12 0.08 0.06 -0.04 2.71 2.92 1luvA1 ASP 144 HB3 0.04 0.03 -0.07 -0.04 2.70 2.66 1luvA1 PRO 145 HA -0.29 0.09 0.50 -0.51 4.44 4.22 1luvA1 PRO 145 HB2 -0.24 -0.12 0.01 -0.04 2.28 1.89 1luvA1 PRO 145 HB3 -0.23 0.11 0.17 -0.04 2.02 2.03 1luvA1 PRO 145 HG2 -0.12 -0.14 0.03 -0.04 2.03 1.76 1luvA1 PRO 145 HG3 -0.12 0.07 0.05 -0.04 2.03 1.99 1luvA1 PRO 145 HD2 -0.04 0.04 0.17 -0.04 3.68 3.81 1luvA1 PRO 145 HD3 -0.07 0.27 0.26 -0.04 3.65 4.07 1luvA1 LEU 146 H -0.69 0.14 0.06 -0.55 8.37 7.34 1luvA1 LEU 146 HA -0.33 0.14 0.20 -0.75 4.35 3.61 1luvA1 LEU 146 HB2 -1.69 0.03 -0.03 -0.04 1.64 -0.09 1luvA1 LEU 146 HB3 -0.98 -0.04 0.05 -0.04 1.64 0.63 1luvA1 LEU 146 HG -0.30 0.06 -0.43 -0.04 1.64 0.94 1luvA1 LEU 146 HD13 -0.17 0.01 -0.23 -0.04 0.93 0.50 1luvA1 LEU 146 HD23 -0.35 -0.01 -0.38 -0.04 0.89 0.10 1luvA1 GLN 147 H -0.36 0.09 -0.02 -0.55 8.47 7.63 1luvA1 GLN 147 HA -0.15 0.12 0.33 -0.75 4.36 3.91 1luvA1 GLN 147 HB2 -0.18 0.07 0.12 -0.04 2.15 2.12 1luvA1 GLN 147 HB3 -0.16 -0.06 0.04 -0.04 2.02 1.80 1luvA1 GLN 147 HG2 -0.08 -0.03 -0.18 -0.04 2.40 2.06 1luvA1 GLN 147 HG3 -0.08 0.12 -0.21 -0.04 2.39 2.19 1luvA1 GLN 147 HE21 -0.04 0.00 -0.03 -0.04 6.97 6.86 1luvA1 GLN 147 HE22 -0.04 0.01 -0.05 -0.04 7.69 7.57 1luvA1 GLY 148 H -0.16 0.05 -0.24 -0.55 8.43 7.54 1luvA1 GLY 148 HA2 -0.07 0.09 0.34 -0.51 4.01 3.85 1luvA1 GLY 148 HA3 -0.09 0.01 0.23 -0.51 4.01 3.66 1luvA1 THR 149 H -0.10 0.32 -0.39 -0.55 8.28 7.55 1luvA1 THR 149 HA -0.03 0.22 1.01 -0.75 4.39 4.83 1luvA1 THR 149 HB -0.01 -0.05 0.09 -0.04 4.32 4.31 1luvA1 THR 149 HG23 -0.02 -0.03 -0.11 -0.04 1.22 1.01 1luvA1 THR 150 H -0.08 0.11 -0.07 -0.55 8.28 7.69 1luvA1 THR 150 HA -0.03 0.18 0.94 -0.75 4.39 4.74 1luvA1 THR 150 HB -0.08 0.21 0.02 -0.04 4.32 4.43 1luvA1 THR 150 HG23 -0.05 -0.07 -0.21 -0.04 1.22 0.85 1luvA1 GLY 151 H -0.08 0.35 0.23 -0.55 8.43 8.39 1luvA1 GLY 151 HA2 -0.05 0.07 0.39 -0.51 4.01 3.91 1luvA1 GLY 151 HA3 -0.04 0.11 0.68 -0.51 4.01 4.25 1luvA1 LEU 152 H -0.06 0.07 -0.54 -0.55 8.37 7.30 1luvA1 LEU 152 HA -0.02 0.14 0.46 -0.75 4.35 4.18 1luvA1 LEU 152 HB2 -0.06 -0.06 -0.23 -0.04 1.64 1.26 1luvA1 LEU 152 HB3 0.02 -0.05 -0.24 -0.04 1.64 1.33 1luvA1 LEU 152 HG -0.01 0.07 -0.19 -0.04 1.64 1.47 1luvA1 LEU 152 HD13 0.06 0.00 -0.29 -0.04 0.93 0.67 1luvA1 LEU 152 HD23 0.00 -0.01 -0.29 -0.04 0.89 0.54 1luvA1 ILE 153 H 0.08 0.55 0.32 -0.55 8.25 8.65 1luvA1 ILE 153 HA -0.05 0.12 0.61 -0.75 4.18 4.11 1luvA1 ILE 153 HB 0.18 -0.09 0.15 -0.04 1.89 2.09 1luvA1 ILE 153 HG12 0.13 0.03 0.16 -0.04 1.49 1.77 1luvA1 ILE 153 HG13 0.12 0.02 0.06 -0.04 1.21 1.37 1luvA1 ILE 153 HG23 0.01 0.04 -0.05 -0.04 0.93 0.90 1luvA1 ILE 153 HD13 0.00 0.01 -0.05 -0.04 0.88 0.80 1luvA1 PRO 154 HA -0.02 0.04 0.50 -0.51 4.44 4.45 1luvA1 PRO 154 HB2 -0.23 0.06 -0.11 -0.04 2.28 1.95 1luvA1 PRO 154 HB3 -1.06 -0.07 0.01 -0.04 2.02 0.85 1luvA1 PRO 154 HG2 -0.12 0.10 0.10 -0.04 2.03 2.06 1luvA1 PRO 154 HG3 -0.36 -0.03 0.05 -0.04 2.03 1.66 1luvA1 PRO 154 HD2 -0.12 0.11 0.24 -0.04 3.68 3.87 1luvA1 PRO 154 HD3 -0.29 0.09 0.20 -0.04 3.65 3.61 1luvA1 LEU 155 H 0.30 0.44 0.38 -0.55 8.37 8.95 1luvA1 LEU 155 HA 0.17 0.18 0.87 -0.75 4.35 4.82 1luvA1 LEU 155 HB2 0.27 0.03 -0.00 -0.04 1.64 1.90 1luvA1 LEU 155 HB3 0.23 -0.02 -0.03 -0.04 1.64 1.78 1luvA1 LEU 155 HG 0.25 0.03 -0.22 -0.04 1.64 1.66 1luvA1 LEU 155 HD13 0.37 -0.02 -0.26 -0.04 0.93 0.97 1luvA1 LEU 155 HD23 0.17 0.04 -0.40 -0.04 0.89 0.66 1luvA1 LEU 156 H 0.38 0.38 0.31 -0.55 8.37 8.89 1luvA1 LEU 156 HA 0.11 0.18 0.73 -0.75 4.35 4.61 1luvA1 LEU 156 HB2 -0.01 0.06 -0.07 -0.04 1.64 1.58 1luvA1 LEU 156 HB3 0.20 -0.09 0.07 -0.04 1.64 1.78 1luvA1 LEU 156 HG -0.05 -0.03 -0.40 -0.04 1.64 1.12 1luvA1 LEU 156 HD13 -0.20 -0.01 0.03 -0.04 0.93 0.71 1luvA1 LEU 156 HD23 -0.07 -0.01 -0.09 -0.04 0.89 0.67 1luvA1 GLY 157 H -0.07 0.24 0.11 -0.55 8.43 8.17 1luvA1 GLY 157 HA2 -0.88 0.27 1.17 -0.51 4.01 4.07 1luvA1 GLY 157 HA3 -1.68 -0.02 0.27 -0.51 4.01 2.07 1luvA1 ILE 158 H -0.51 0.87 0.33 -0.55 8.25 8.40 1luvA1 ILE 158 HA -0.18 0.17 0.99 -0.75 4.18 4.41 1luvA1 ILE 158 HB -0.29 -0.03 0.12 -0.04 1.89 1.64 1luvA1 ILE 158 HG12 -0.37 0.09 -0.15 -0.04 1.49 1.01 1luvA1 ILE 158 HG13 -0.32 -0.06 -0.39 -0.04 1.21 0.41 1luvA1 ILE 158 HG23 -0.37 0.00 -0.21 -0.04 0.93 0.31 1luvA1 ILE 158 HD13 -0.72 0.00 -0.14 -0.04 0.88 -0.02 1luvA1 ASP 159 H -0.96 0.19 0.08 -0.55 8.40 7.17 1luvA1 ASP 159 HA -1.92 0.10 0.64 -0.75 4.63 2.69 1luvA1 ASP 159 HB2 -2.22 0.03 0.08 -0.04 2.71 0.55 1luvA1 ASP 159 HB3 -0.86 0.03 0.17 -0.04 2.70 1.99 1luvA1 VAL 160 H -0.55 0.73 0.45 -0.55 8.24 8.33 1luvA1 VAL 160 HA 0.05 0.23 1.03 -0.75 4.13 4.70 1luvA1 VAL 160 HB -0.02 0.00 0.14 -0.04 2.12 2.20 1luvA1 VAL 160 HG13 -0.10 0.02 -0.25 -0.04 0.97 0.60 1luvA1 VAL 160 HG23 -0.12 0.02 -0.17 -0.04 0.95 0.65 1luvA1 TRP 161 H -0.20 0.08 -0.01 -0.55 7.97 7.30 1luvA1 TRP 161 HA -0.27 0.05 0.60 -0.75 4.62 4.24 1luvA1 TRP 161 HB2 -0.94 0.03 0.08 -0.04 3.23 2.37 1luvA1 TRP 161 HB3 -0.90 -0.15 0.03 -0.04 3.23 2.17 1luvA1 TRP 161 HD1 -0.66 0.18 0.10 -0.04 7.22 6.80 1luvA1 TRP 161 HE1 0.30 0.56 -0.20 -0.04 10.20 10.82 1luvA1 TRP 161 HE3 0.03 -0.09 0.02 -0.04 7.59 7.51 1luvA1 TRP 161 HZ2 0.48 -0.08 -0.20 -0.04 7.44 7.60 1luvA1 TRP 161 HZ3 0.33 0.02 -0.01 -0.04 7.13 7.43 1luvA1 TRP 161 HH2 0.71 0.03 -0.03 -0.04 7.19 7.86 1luvA1 GLU 162 H -0.20 0.17 0.16 -0.55 8.60 8.18 1luvA1 GLU 162 HA -0.96 0.19 0.34 -0.75 4.29 3.11 1luvA1 GLU 162 HB2 -0.23 -0.02 0.11 -0.04 2.09 1.90 1luvA1 GLU 162 HB3 -0.35 -0.02 0.06 -0.04 1.99 1.64 1luvA1 GLU 162 HG2 -0.09 0.10 0.03 -0.04 2.34 2.34 1luvA1 GLU 162 HG3 -0.16 0.03 0.09 -0.04 2.34 2.27 1luvA1 HIS 163 H -0.22 0.10 -0.27 -0.55 8.41 7.48 1luvA1 HIS 163 HA -0.17 0.03 0.33 -0.75 4.63 4.07 1luvA1 HIS 163 HB2 -0.42 0.03 0.06 -0.04 3.26 2.89 1luvA1 HIS 163 HB3 -0.10 -0.00 0.05 -0.04 3.20 3.10 1luvA1 HIS 163 HD2 -0.97 0.07 -0.60 -0.04 6.97 5.43 1luvA1 HIS 163 HE1 -0.78 0.05 -0.04 -0.04 7.75 6.93 1luvA1 ALA 164 H -0.43 0.45 -0.62 -0.55 8.40 7.25 1luvA1 ALA 164 HA -0.27 0.08 0.51 -0.75 4.34 3.92 1luvA1 ALA 164 HB3 -0.19 0.04 0.00 -0.04 1.41 1.22 1luvA1 TYR 165 H -0.49 0.31 -0.20 -0.55 8.29 7.36 1luvA1 TYR 165 HA -0.14 0.11 0.72 -0.75 4.56 4.50 1luvA1 TYR 165 HB2 -0.20 -0.07 0.06 -0.04 3.06 2.81 1luvA1 TYR 165 HB3 -1.59 0.14 -0.27 -0.04 2.98 1.22 1luvA1 TYR 165 HD2 -0.27 -0.02 -0.34 -0.04 7.15 6.48 1luvA1 TYR 165 HE2 -0.02 0.18 -0.25 -0.04 6.85 6.73 1luvA1 TYR 166 H -0.41 0.72 0.25 -0.55 8.29 8.30 1luvA1 TYR 166 HA -0.07 0.18 0.32 -0.75 4.56 4.24 1luvA1 TYR 166 HB2 -0.39 0.12 0.11 -0.04 3.06 2.86 1luvA1 TYR 166 HB3 -0.15 -0.04 -0.04 -0.04 2.98 2.71 1luvA1 TYR 166 HD2 -0.12 0.05 -0.15 -0.04 7.15 6.88 1luvA1 TYR 166 HE2 -0.00 0.03 -0.12 -0.04 6.85 6.72 1luvA1 LEU 167 H 0.02 0.12 -0.19 -0.55 8.37 7.78 1luvA1 LEU 167 HA 0.02 0.09 0.38 -0.75 4.35 4.09 1luvA1 LEU 167 HB2 0.00 -0.04 -0.01 -0.04 1.64 1.55 1luvA1 LEU 167 HB3 -0.01 0.01 -0.03 -0.04 1.64 1.58 1luvA1 LEU 167 HG 0.04 -0.02 -0.00 -0.04 1.64 1.62 1luvA1 LEU 167 HD13 0.02 -0.00 -0.09 -0.04 0.93 0.82 1luvA1 LEU 167 HD23 0.05 0.01 -0.02 -0.04 0.89 0.89 1luvA1 GLN 168 H -0.04 0.16 -0.28 -0.55 8.47 7.76 1luvA1 GLN 168 HA -0.18 0.17 0.82 -0.75 4.36 4.42 1luvA1 GLN 168 HB2 -0.13 -0.18 0.03 -0.04 2.15 1.83 1luvA1 GLN 168 HB3 -0.20 0.10 0.13 -0.04 2.02 2.00 1luvA1 GLN 168 HG2 -1.20 0.08 -0.21 -0.04 2.40 1.03 1luvA1 GLN 168 HG3 -0.34 -0.03 0.04 -0.04 2.39 2.02 1luvA1 GLN 168 HE21 0.04 0.19 -0.28 -0.04 6.97 6.88 1luvA1 GLN 168 HE22 -0.23 -0.03 -0.01 -0.04 7.69 7.39 1luvA1 TYR 169 H 0.07 0.64 0.16 -0.55 8.29 8.62 1luvA1 TYR 169 HA -0.01 0.21 0.90 -0.75 4.56 4.90 1luvA1 TYR 169 HB2 0.14 0.05 -0.06 -0.04 3.06 3.14 1luvA1 TYR 169 HB3 0.03 0.03 0.05 -0.04 2.98 3.04 1luvA1 TYR 169 HD2 0.07 -0.01 0.02 -0.04 7.15 7.19 1luvA1 TYR 169 HE2 0.14 0.05 0.04 -0.04 6.85 7.04 1luvA1 LYS 170 H -0.21 0.32 -0.14 -0.55 8.42 7.84 1luvA1 LYS 170 HA -1.25 0.14 0.35 -0.75 4.32 2.80 1luvA1 LYS 170 HB2 -0.14 0.15 -0.22 -0.04 1.87 1.62 1luvA1 LYS 170 HB3 -0.26 -0.36 0.28 -0.04 1.79 1.41 1luvA1 LYS 170 HG2 -0.12 -0.02 -0.02 -0.04 1.46 1.25 1luvA1 LYS 170 HG3 -0.30 -0.01 0.03 -0.04 1.46 1.14 1luvA1 LYS 170 HD2 -0.23 0.14 -0.22 -0.04 1.69 1.34 1luvA1 LYS 170 HD3 -0.13 0.03 -0.30 -0.04 1.68 1.24 1luvA1 LYS 170 HE2 -0.07 -0.07 -0.03 -0.04 2.99 2.78 1luvA1 LYS 170 HE3 -0.08 -0.05 -0.00 -0.04 2.99 2.82 1luvA1 ASN 171 H -0.15 0.12 0.18 -0.55 8.53 8.13 1luvA1 ASN 171 HA 0.27 0.08 0.43 -0.75 4.76 4.78 1luvA1 ASN 171 HB2 0.11 0.02 0.14 -0.04 2.88 3.12 1luvA1 ASN 171 HB3 0.16 -0.02 0.13 -0.04 2.79 3.02 1luvA1 ASN 171 HD21 0.03 0.00 -0.04 -0.04 7.03 6.98 1luvA1 ASN 171 HD22 0.05 0.00 -0.07 -0.04 7.74 7.68 1luvA1 VAL 172 H 0.04 0.38 -0.28 -0.55 8.24 7.82 1luvA1 VAL 172 HA 0.02 0.11 0.62 -0.75 4.13 4.13 1luvA1 VAL 172 HB 0.07 0.11 0.23 -0.04 2.12 2.49 1luvA1 VAL 172 HG13 0.00 -0.08 0.02 -0.04 0.97 0.87 1luvA1 VAL 172 HG23 0.02 -0.00 0.04 -0.04 0.95 0.97 1luvA1 ARG 173 H -0.03 0.45 0.13 -0.55 8.46 8.46 1luvA1 ARG 173 HA -0.63 0.03 0.29 -0.75 4.34 3.27 1luvA1 ARG 173 HB2 -0.18 0.06 0.10 -0.04 1.90 1.84 1luvA1 ARG 173 HB3 -0.15 0.06 0.10 -0.04 1.80 1.77 1luvA1 ARG 173 HG2 -0.29 -0.12 -0.11 -0.04 1.67 1.10 1luvA1 ARG 173 HG3 -0.89 -0.03 -0.01 -0.04 1.67 0.70 1luvA1 ARG 173 HD2 -0.11 0.02 -0.01 -0.04 3.22 3.07 1luvA1 ARG 173 HD3 -0.11 0.01 -0.09 -0.04 3.22 2.99 1luvA1 PRO 174 HA -0.13 0.07 0.45 -0.51 4.44 4.32 1luvA1 PRO 174 HB2 -0.05 0.02 -0.02 -0.04 2.28 2.20 1luvA1 PRO 174 HB3 -0.05 0.04 0.06 -0.04 2.02 2.02 1luvA1 PRO 174 HG2 -0.04 0.06 0.03 -0.04 2.03 2.04 1luvA1 PRO 174 HG3 -0.06 0.09 0.03 -0.04 2.03 2.04 1luvA1 PRO 174 HD2 -0.05 0.04 -0.03 -0.04 3.68 3.60 1luvA1 PRO 174 HD3 -0.07 0.14 0.14 -0.04 3.65 3.82 1luvA1 ASP 175 H -0.10 0.37 -0.36 -0.55 8.40 7.78 1luvA1 ASP 175 HA -0.08 0.03 0.45 -0.75 4.63 4.28 1luvA1 ASP 175 HB2 0.04 0.24 0.14 -0.04 2.71 3.08 1luvA1 ASP 175 HB3 0.11 0.00 0.02 -0.04 2.70 2.79 1luvA1 TYR 176 H -0.34 0.34 -0.18 -0.55 8.29 7.56 1luvA1 TYR 176 HA -1.24 0.08 0.51 -0.75 4.56 3.15 1luvA1 TYR 176 HB2 -0.50 -0.06 0.08 -0.04 3.06 2.54 1luvA1 TYR 176 HB3 -0.61 0.23 0.19 -0.04 2.98 2.75 1luvA1 TYR 176 HD2 -0.32 0.01 0.01 -0.04 7.15 6.81 1luvA1 TYR 176 HE2 -0.02 0.11 -0.00 -0.04 6.85 6.89 1luvA1 LEU 177 H -0.32 0.41 -0.10 -0.55 8.37 7.82 1luvA1 LEU 177 HA -0.71 0.03 0.36 -0.75 4.35 3.28 1luvA1 LEU 177 HB2 -0.20 0.05 0.14 -0.04 1.64 1.58 1luvA1 LEU 177 HB3 -0.12 -0.02 -0.06 -0.04 1.64 1.40 1luvA1 LEU 177 HG -0.19 0.02 -0.03 -0.04 1.64 1.40 1luvA1 LEU 177 HD13 -0.41 -0.01 -0.04 -0.04 0.93 0.43 1luvA1 LEU 177 HD23 -0.42 0.03 -0.14 -0.04 0.89 0.32 1luvA1 LYS 178 H -0.14 0.51 -0.18 -0.55 8.42 8.05 1luvA1 LYS 178 HA 0.20 -0.01 0.36 -0.75 4.32 4.12 1luvA1 LYS 178 HB2 -0.00 0.01 0.12 -0.04 1.87 1.95 1luvA1 LYS 178 HB3 -0.03 0.11 0.15 -0.04 1.79 1.98 1luvA1 LYS 178 HG2 0.05 0.02 -0.19 -0.04 1.46 1.30 1luvA1 LYS 178 HG3 0.05 -0.05 0.03 -0.04 1.46 1.45 1luvA1 LYS 178 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.63 1luvA1 LYS 178 HD3 0.03 0.01 -0.00 -0.04 1.68 1.68 1luvA1 LYS 178 HE2 0.05 0.01 -0.03 -0.04 2.99 2.98 1luvA1 LYS 178 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.94 1luvA1 ALA 179 H -0.16 0.40 -0.30 -0.55 8.40 7.79 1luvA1 ALA 179 HA 0.03 0.00 0.41 -0.75 4.34 4.03 1luvA1 ALA 179 HB3 0.10 0.01 0.16 -0.04 1.41 1.65 1luvA1 ILE 180 H -0.36 0.58 -0.06 -0.55 8.25 7.87 1luvA1 ILE 180 HA -0.16 0.00 0.32 -0.75 4.18 3.59 1luvA1 ILE 180 HB -0.63 0.10 0.09 -0.04 1.89 1.41 1luvA1 ILE 180 HG12 -0.36 -0.04 -0.08 -0.04 1.49 0.98 1luvA1 ILE 180 HG13 -0.16 -0.04 0.04 -0.04 1.21 1.01 1luvA1 ILE 180 HG23 -0.92 0.07 -0.05 -0.04 0.93 -0.01 1luvA1 ILE 180 HD13 -0.11 0.00 -0.01 -0.04 0.88 0.72 1luvA1 TRP 181 H -0.22 0.41 -0.34 -0.55 7.97 7.28 1luvA1 TRP 181 HA -0.02 -0.02 0.38 -0.75 4.62 4.20 1luvA1 TRP 181 HB2 -0.06 0.20 0.09 -0.04 3.23 3.42 1luvA1 TRP 181 HB3 0.05 -0.06 0.07 -0.04 3.23 3.24 1luvA1 TRP 181 HD1 -0.14 0.08 0.08 -0.04 7.22 7.20 1luvA1 TRP 181 HE1 -0.20 -0.06 -0.10 -0.04 10.20 9.79 1luvA1 TRP 181 HE3 0.24 0.01 0.05 -0.04 7.59 7.84 1luvA1 TRP 181 HZ2 -0.33 0.06 -0.01 -0.04 7.44 7.12 1luvA1 TRP 181 HZ3 0.37 -0.03 -0.05 -0.04 7.13 7.38 1luvA1 TRP 181 HH2 -0.48 -0.03 -0.07 -0.04 7.19 6.57 1luvA1 ASN 182 H -0.09 0.52 -0.39 -0.55 8.53 8.03 1luvA1 ASN 182 HA 0.03 -0.03 0.50 -0.75 4.76 4.51 1luvA1 ASN 182 HB2 -1.05 0.16 0.10 -0.04 2.88 2.05 1luvA1 ASN 182 HB3 -0.46 -0.02 0.09 -0.04 2.79 2.37 1luvA1 ASN 182 HD21 0.01 -0.07 0.03 -0.04 7.03 6.96 1luvA1 ASN 182 HD22 -0.25 0.22 0.21 -0.04 7.74 7.88 1luvA1 VAL 183 H -0.10 0.57 -0.23 -0.55 8.24 7.93 1luvA1 VAL 183 HA -0.03 0.32 0.98 -0.75 4.13 4.64 1luvA1 VAL 183 HB -0.10 -0.20 0.13 -0.04 2.12 1.91 1luvA1 VAL 183 HG13 0.07 0.01 -0.12 -0.04 0.97 0.89 1luvA1 VAL 183 HG23 -0.08 -0.00 -0.00 -0.04 0.95 0.83 1luvA1 ILE 184 H -0.02 0.27 -0.05 -0.55 8.25 7.90 1luvA1 ILE 184 HA -0.26 0.22 0.54 -0.75 4.18 3.93 1luvA1 ILE 184 HB -0.16 0.00 0.11 -0.04 1.89 1.80 1luvA1 ILE 184 HG12 -0.05 0.08 0.10 -0.04 1.49 1.58 1luvA1 ILE 184 HG13 -0.04 -0.06 -0.01 -0.04 1.21 1.06 1luvA1 ILE 184 HG23 -1.17 -0.02 -0.20 -0.04 0.93 -0.51 1luvA1 ILE 184 HD13 -0.38 -0.01 -0.07 -0.04 0.88 0.38 1luvA1 ASN 185 H -0.23 0.88 0.18 -0.55 8.53 8.81 1luvA1 ASN 185 HA -0.04 0.10 0.59 -0.75 4.76 4.65 1luvA1 ASN 185 HB2 -0.04 0.09 -0.51 -0.04 2.88 2.38 1luvA1 ASN 185 HB3 -0.06 0.10 0.01 -0.04 2.79 2.80 1luvA1 ASN 185 HD21 0.06 -0.08 0.02 -0.04 7.03 6.99 1luvA1 ASN 185 HD22 0.07 0.32 0.02 -0.04 7.74 8.10 1luvA1 TRP 186 H 0.10 0.46 0.04 -0.55 7.97 8.02 1luvA1 TRP 186 HA 0.09 0.05 0.33 -0.75 4.62 4.33 1luvA1 TRP 186 HB2 0.03 0.14 -0.05 -0.04 3.23 3.31 1luvA1 TRP 186 HB3 0.02 -0.14 -0.04 -0.04 3.23 3.03 1luvA1 TRP 186 HD1 0.08 0.36 -0.24 -0.04 7.22 7.38 1luvA1 TRP 186 HE1 0.35 0.14 -0.12 -0.04 10.20 10.53 1luvA1 TRP 186 HE3 0.08 -0.11 -0.03 -0.04 7.59 7.49 1luvA1 TRP 186 HZ2 0.81 0.03 -0.03 -0.04 7.44 8.21 1luvA1 TRP 186 HZ3 0.13 -0.02 -0.10 -0.04 7.13 7.10 1luvA1 TRP 186 HH2 0.81 -0.01 -0.07 -0.04 7.19 7.87 1luvA1 GLU 187 H 0.14 0.16 -0.31 -0.55 8.60 8.04 1luvA1 GLU 187 HA 0.13 0.04 0.43 -0.75 4.29 4.13 1luvA1 GLU 187 HB2 0.09 0.04 0.07 -0.04 2.09 2.25 1luvA1 GLU 187 HB3 0.07 0.04 0.03 -0.04 1.99 2.09 1luvA1 GLU 187 HG2 0.07 0.00 -0.10 -0.04 2.34 2.26 1luvA1 GLU 187 HG3 0.07 -0.03 0.04 -0.04 2.34 2.37 1luvA1 ASN 188 H 0.06 0.23 -0.19 -0.55 8.53 8.08 1luvA1 ASN 188 HA 0.06 0.03 0.49 -0.75 4.76 4.59 1luvA1 ASN 188 HB2 0.05 -0.01 0.17 -0.04 2.88 3.04 1luvA1 ASN 188 HB3 0.02 0.17 0.24 -0.04 2.79 3.17 1luvA1 ASN 188 HD21 0.06 -0.03 -0.01 -0.04 7.03 7.01 1luvA1 ASN 188 HD22 0.06 -0.05 0.06 -0.04 7.74 7.77 1luvA1 VAL 189 H 0.04 0.40 -0.05 -0.55 8.24 8.08 1luvA1 VAL 189 HA 0.10 0.23 0.46 -0.75 4.13 4.17 1luvA1 VAL 189 HB 0.22 -0.04 0.04 -0.04 2.12 2.31 1luvA1 VAL 189 HG13 0.22 -0.01 -0.19 -0.04 0.97 0.95 1luvA1 VAL 189 HG23 -0.25 0.11 0.03 -0.04 0.95 0.80 1luvA1 THR 190 H 0.19 0.53 -0.31 -0.55 8.28 8.15 1luvA1 THR 190 HA 0.20 -0.04 0.44 -0.75 4.39 4.23 1luvA1 THR 190 HB 0.13 0.19 0.20 -0.04 4.32 4.80 1luvA1 THR 190 HG23 0.11 -0.04 -0.05 -0.04 1.22 1.20 1luvA1 GLU 191 H 0.10 0.51 -0.13 -0.55 8.60 8.55 1luvA1 GLU 191 HA 0.06 -0.03 0.42 -0.75 4.29 3.98 1luvA1 GLU 191 HB2 0.07 0.16 0.26 -0.04 2.09 2.53 1luvA1 GLU 191 HB3 0.05 -0.01 -0.00 -0.04 1.99 1.98 1luvA1 GLU 191 HG2 0.04 -0.05 0.05 -0.04 2.34 2.34 1luvA1 GLU 191 HG3 0.06 0.02 0.09 -0.04 2.34 2.46 1luvA1 ARG 192 H 0.09 0.59 -0.16 -0.55 8.46 8.43 1luvA1 ARG 192 HA 0.03 0.00 0.42 -0.75 4.34 4.05 1luvA1 ARG 192 HB2 0.12 0.10 0.21 -0.04 1.90 2.30 1luvA1 ARG 192 HB3 0.08 0.04 0.09 -0.04 1.80 1.97 1luvA1 ARG 192 HG2 0.05 -0.08 0.04 -0.04 1.67 1.64 1luvA1 ARG 192 HG3 0.07 0.15 0.09 -0.04 1.67 1.94 1luvA1 ARG 192 HD2 0.10 0.18 0.03 -0.04 3.22 3.49 1luvA1 ARG 192 HD3 0.09 0.08 0.00 -0.04 3.22 3.35 1luvA1 TYR 193 H 0.20 0.45 -0.26 -0.55 8.29 8.12 1luvA1 TYR 193 HA -0.08 0.03 0.39 -0.75 4.56 4.14 1luvA1 TYR 193 HB2 0.06 0.00 0.05 -0.04 3.06 3.13 1luvA1 TYR 193 HB3 0.03 0.07 0.20 -0.04 2.98 3.23 1luvA1 TYR 193 HD2 -0.01 0.01 -0.12 -0.04 7.15 6.99 1luvA1 TYR 193 HE2 0.05 -0.05 -0.17 -0.04 6.85 6.64 1luvA1 MET 194 H 0.06 0.64 -0.05 -0.55 8.47 8.58 1luvA1 MET 194 HA -0.27 0.02 0.46 -0.75 4.52 3.97 1luvA1 MET 194 HB2 0.01 0.10 0.12 -0.04 2.15 2.34 1luvA1 MET 194 HB3 -0.03 -0.04 0.06 -0.04 2.03 1.99 1luvA1 MET 194 HG2 0.15 0.19 0.07 -0.04 2.63 3.00 1luvA1 MET 194 HG3 0.06 -0.07 0.01 -0.04 2.56 2.52 1luvA1 MET 194 HE3 0.02 -0.00 0.03 -0.04 2.10 2.11 1luvA1 ALA 195 H -0.07 0.38 -0.38 -0.55 8.40 7.79 1luvA1 ALA 195 HA -0.07 0.03 0.43 -0.75 4.34 3.98 1luvA1 ALA 195 HB3 -0.03 0.03 0.08 -0.04 1.41 1.44 1luvA1 CYS 196 H -0.22 0.35 -0.23 -0.55 8.50 7.85 1luvA1 CYS 196 HA -0.11 0.15 0.73 -0.75 4.58 4.60 1luvA1 CYS 196 HB2 -0.04 -0.08 0.15 -0.04 2.97 2.97 1luvA1 CYS 196 HB3 -0.05 -0.03 0.03 -0.04 2.97 2.88 1luvA1 LYS 197 H -0.30 0.27 -0.81 -0.55 8.42 7.03 1luvA1 LYS 197 HA -0.46 0.07 0.45 -0.75 4.32 3.62 1luvA1 LYS 197 HB2 -0.31 0.23 0.19 -0.04 1.87 1.94 1luvA1 LYS 197 HB3 -0.20 -0.08 0.18 -0.04 1.79 1.64 1luvA1 LYS 197 HG2 -1.13 0.19 -0.06 -0.04 1.46 0.42 1luvA1 LYS 197 HG3 -0.40 -0.14 -0.02 -0.04 1.46 0.86 1luvA1 LYS 197 HD2 -0.15 -0.10 -0.06 -0.04 1.69 1.35 1luvA1 LYS 197 HD3 -0.21 0.05 -0.06 -0.04 1.68 1.42 1luvA1 LYS 197 HE2 -1.01 0.08 -0.14 -0.04 2.99 1.88 1luvA1 LYS 197 HE3 -0.84 -0.09 -0.12 -0.04 2.99 1.90 1luvA1 LYS 198 H -0.08 0.58 0.09 -0.55 8.42 8.46 1luvA1 LYS 198 HA -0.03 0.17 0.59 -0.75 4.32 4.29 1luvA1 LYS 198 HB2 -0.01 0.05 -0.04 -0.04 1.87 1.83 1luvA1 LYS 198 HB3 -0.01 -0.04 0.03 -0.04 1.79 1.73 1luvA1 LYS 198 HG2 -0.02 -0.04 -0.08 -0.04 1.46 1.27 1luvA1 LYS 198 HG3 -0.03 0.00 -0.07 -0.04 1.46 1.32 1luvA1 LYS 198 HD2 -0.10 -0.12 -1.60 -0.04 1.69 -0.17 1luvA1 LYS 198 HD3 -0.07 -0.01 -0.38 -0.04 1.68 1.18 1luvA1 LYS 198 HE2 -0.07 0.31 -0.03 -0.04 2.99 3.16 1luvA1 LYS 198 HE3 -0.04 -0.10 -0.04 -0.04 2.99 2.76