============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TYR 8 0.840 58.612 48.302 86.700 -99.200 -91.000 HIS 16 0.900 55.155 57.106 89.463 -99.200 -91.000 PHE 17 1.000 59.115 65.374 84.932 -99.200 -91.000 HIS 29 0.900 50.328 58.981 68.872 -99.200 -91.000 TRP 40 1.040 62.121 67.691 76.900 -99.200 -91.000 TRP6 40 1.020 60.675 66.885 78.599 -99.200 -91.000 TYR 42 0.840 68.827 60.812 72.249 -99.200 -91.000 HIS 43 0.900 68.926 66.035 72.511 -99.200 -91.000 TYR 47 0.840 65.948 57.209 80.587 -99.200 -91.000 PHE 48 1.000 68.957 55.481 70.076 -99.200 -91.000 TRP 51 1.040 61.897 55.368 75.422 -99.200 -91.000 TRP6 51 1.020 59.847 55.946 76.440 -99.200 -91.000 TYR 54 0.840 52.407 54.046 73.093 -99.200 -91.000 TYR 62 0.840 46.138 47.775 76.368 -99.200 -91.000 PHE 66 1.000 55.474 45.357 83.826 -99.200 -91.000 TRP 68 1.040 55.010 54.647 78.061 -99.200 -91.000 TRP6 68 1.020 55.598 56.832 78.729 -99.200 -91.000 TYR 70 0.840 51.359 59.001 80.412 -99.200 -91.000 TRP 79 1.040 51.130 60.232 74.840 -99.200 -91.000 TRP6 79 1.020 51.397 61.259 72.718 -99.200 -91.000 PHE 81 1.000 49.524 57.330 85.041 -99.200 -91.000 PHE 87 1.000 51.527 48.193 90.248 -99.200 -91.000 HIS 88 0.900 47.543 42.747 82.897 -99.200 -91.000 HIS 89 0.900 55.249 43.704 79.257 -99.200 -91.000 HIS 95 0.900 49.424 42.495 69.972 -99.200 -91.000 TYR 98 0.840 54.016 42.894 68.359 -99.200 -91.000 PHE 99 1.000 56.658 42.401 74.802 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1avvA1 VAL 74 HA -0.07 -0.13 0.20 -0.75 4.13 3.38 1avvA1 VAL 74 HB -0.12 -0.01 -0.06 -0.04 2.12 1.89 1avvA1 VAL 74 HG13 -0.08 -0.04 0.05 -0.04 0.97 0.85 1avvA1 VAL 74 HG23 -0.16 0.03 -0.18 -0.04 0.95 0.59 1avvA1 PRO 75 HA -0.05 -0.09 0.36 -0.51 4.44 4.16 1avvA1 PRO 75 HB2 -0.06 0.00 0.04 -0.04 2.28 2.21 1avvA1 PRO 75 HB3 -0.04 -0.01 0.04 -0.04 2.02 1.96 1avvA1 PRO 75 HG2 -0.04 -0.02 0.07 -0.04 2.03 2.00 1avvA1 PRO 75 HG3 -0.04 -0.00 0.09 -0.04 2.03 2.04 1avvA1 PRO 75 HD2 -0.07 0.10 0.12 -0.04 3.68 3.79 1avvA1 PRO 75 HD3 -0.05 0.09 0.16 -0.04 3.65 3.81 1avvA1 LEU 76 H -0.03 -0.01 0.17 -0.55 8.37 7.96 1avvA1 LEU 76 HA -0.01 0.28 0.61 -0.75 4.35 4.48 1avvA1 LEU 76 HB2 0.03 -0.02 0.21 -0.04 1.64 1.82 1avvA1 LEU 76 HB3 0.01 -0.10 0.23 -0.04 1.64 1.73 1avvA1 LEU 76 HG 0.08 0.03 -0.02 -0.04 1.64 1.69 1avvA1 LEU 76 HD13 0.32 0.05 0.08 -0.04 0.93 1.35 1avvA1 LEU 76 HD23 0.02 -0.04 0.03 -0.04 0.89 0.86 1avvA1 ARG 77 H -0.13 0.37 0.32 -0.55 8.46 8.47 1avvA1 ARG 77 HA -0.03 0.10 0.82 -0.75 4.34 4.48 1avvA1 ARG 77 HB2 -0.08 -0.04 0.13 -0.04 1.90 1.86 1avvA1 ARG 77 HB3 -0.12 -0.01 0.03 -0.04 1.80 1.66 1avvA1 ARG 77 HG2 -0.37 0.26 0.08 -0.04 1.67 1.60 1avvA1 ARG 77 HG3 -0.89 -0.17 -0.26 -0.04 1.67 0.31 1avvA1 ARG 77 HD2 -0.54 0.27 0.01 -0.04 3.22 2.91 1avvA1 ARG 77 HD3 -0.33 -0.17 -0.03 -0.04 3.22 2.65 1avvA1 PRO 78 HA 0.12 0.14 0.76 -0.51 4.44 4.96 1avvA1 PRO 78 HB2 0.06 -0.00 -0.08 -0.04 2.28 2.21 1avvA1 PRO 78 HB3 0.05 0.07 0.01 -0.04 2.02 2.11 1avvA1 PRO 78 HG2 0.07 -0.08 0.02 -0.04 2.03 2.00 1avvA1 PRO 78 HG3 0.04 0.04 0.04 -0.04 2.03 2.11 1avvA1 PRO 78 HD2 0.03 0.08 0.22 -0.04 3.68 3.98 1avvA1 PRO 78 HD3 0.02 0.19 0.17 -0.04 3.65 3.98 1avvA1 MET 79 H 0.08 0.20 0.06 -0.55 8.47 8.26 1avvA1 MET 79 HA -0.26 0.09 0.63 -0.75 4.52 4.24 1avvA1 MET 79 HB2 -0.30 0.03 0.01 -0.04 2.15 1.85 1avvA1 MET 79 HB3 -0.07 0.02 0.18 -0.04 2.03 2.12 1avvA1 MET 79 HG2 -0.93 -0.03 -0.07 -0.04 2.63 1.55 1avvA1 MET 79 HG3 -0.33 0.02 -0.14 -0.04 2.56 2.06 1avvA1 MET 79 HE3 -2.07 0.01 -0.17 -0.04 2.10 -0.17 1avvA1 THR 80 H -0.03 0.27 0.11 -0.55 8.28 8.08 1avvA1 THR 80 HA 0.04 0.19 0.59 -0.75 4.39 4.45 1avvA1 THR 80 HB 0.06 -0.06 0.09 -0.04 4.32 4.36 1avvA1 THR 80 HG23 0.05 0.06 -0.05 -0.04 1.22 1.24 1avvA1 TYR 81 H 0.15 0.19 0.13 -0.55 8.29 8.21 1avvA1 TYR 81 HA -0.08 0.27 0.33 -0.75 4.56 4.31 1avvA1 TYR 81 HB2 -0.02 0.08 0.08 -0.04 3.06 3.17 1avvA1 TYR 81 HB3 -0.03 -0.08 0.11 -0.04 2.98 2.95 1avvA1 TYR 81 HD2 -0.27 -0.02 -0.35 -0.04 7.15 6.47 1avvA1 TYR 81 HE2 -0.71 0.04 -0.09 -0.04 6.85 6.05 1avvA1 LYS 82 H 0.12 0.05 -0.25 -0.55 8.42 7.79 1avvA1 LYS 82 HA 0.03 0.09 0.33 -0.75 4.32 4.01 1avvA1 LYS 82 HB2 0.08 0.04 0.09 -0.04 1.87 2.04 1avvA1 LYS 82 HB3 0.04 -0.06 0.10 -0.04 1.79 1.82 1avvA1 LYS 82 HG2 0.01 0.02 -0.29 -0.04 1.46 1.16 1avvA1 LYS 82 HG3 0.02 -0.01 -0.03 -0.04 1.46 1.41 1avvA1 LYS 82 HD2 0.03 0.01 0.00 -0.04 1.69 1.69 1avvA1 LYS 82 HD3 0.03 0.04 -0.03 -0.04 1.68 1.68 1avvA1 LYS 82 HE2 0.04 0.00 0.00 -0.04 2.99 2.99 1avvA1 LYS 82 HE3 0.05 -0.02 0.01 -0.04 2.99 2.99 1avvA1 ALA 83 H -0.05 0.07 -0.13 -0.55 8.40 7.74 1avvA1 ALA 83 HA -0.08 0.02 0.32 -0.75 4.34 3.85 1avvA1 ALA 83 HB3 -0.28 0.05 0.11 -0.04 1.41 1.24 1avvA1 ALA 84 H -0.26 0.55 -0.32 -0.55 8.40 7.82 1avvA1 ALA 84 HA -0.28 -0.02 0.14 -0.75 4.34 3.43 1avvA1 ALA 84 HB3 -0.18 0.03 -0.21 -0.04 1.41 1.01 1avvA1 VAL 85 H -0.30 0.52 -0.37 -0.55 8.24 7.55 1avvA1 VAL 85 HA -0.36 0.21 0.94 -0.75 4.13 4.16 1avvA1 VAL 85 HB -0.32 -0.01 0.09 -0.04 2.12 1.84 1avvA1 VAL 85 HG13 -0.74 -0.01 0.03 -0.04 0.97 0.21 1avvA1 VAL 85 HG23 -0.75 0.13 0.08 -0.04 0.95 0.36 1avvA1 ASP 86 H -0.12 0.52 0.16 -0.55 8.40 8.41 1avvA1 ASP 86 HA 0.10 0.01 0.42 -0.75 4.63 4.41 1avvA1 ASP 86 HB2 -0.02 0.07 0.16 -0.04 2.71 2.89 1avvA1 ASP 86 HB3 0.04 0.01 0.02 -0.04 2.70 2.73 1avvA1 LEU 87 H -0.02 0.63 -0.21 -0.55 8.37 8.22 1avvA1 LEU 87 HA 0.24 0.05 0.36 -0.75 4.35 4.24 1avvA1 LEU 87 HB2 -0.05 -0.01 -0.01 -0.04 1.64 1.53 1avvA1 LEU 87 HB3 -0.05 0.10 -0.04 -0.04 1.64 1.61 1avvA1 LEU 87 HG 0.38 0.01 -0.33 -0.04 1.64 1.66 1avvA1 LEU 87 HD13 0.27 -0.01 -0.04 -0.04 0.93 1.10 1avvA1 LEU 87 HD23 -0.32 -0.01 -0.15 -0.04 0.89 0.37 1avvA1 SER 88 H 0.07 0.15 -0.50 -0.55 8.46 7.64 1avvA1 SER 88 HA 0.26 0.01 0.38 -0.75 4.49 4.38 1avvA1 SER 88 HB2 -0.06 0.75 0.47 -0.04 3.95 5.06 1avvA1 SER 88 HB3 -0.23 0.01 0.25 -0.04 3.93 3.92 1avvA1 HIS 89 H 0.12 0.91 -0.23 -0.55 8.41 8.66 1avvA1 HIS 89 HA 0.13 -0.03 0.42 -0.75 4.63 4.40 1avvA1 HIS 89 HB2 0.10 0.20 0.20 -0.04 3.26 3.72 1avvA1 HIS 89 HB3 0.09 -0.05 -0.02 -0.04 3.20 3.17 1avvA1 HIS 89 HD2 0.13 -0.04 0.01 -0.04 6.97 7.03 1avvA1 HIS 89 HE1 0.02 -0.02 -0.02 -0.04 7.75 7.69 1avvA1 PHE 90 H 0.39 0.64 0.04 -0.55 8.34 8.86 1avvA1 PHE 90 HA 0.12 -0.03 0.33 -0.75 4.62 4.28 1avvA1 PHE 90 HB2 0.12 0.03 0.14 -0.04 3.15 3.40 1avvA1 PHE 90 HB3 0.16 0.09 0.14 -0.04 3.06 3.41 1avvA1 PHE 90 HD2 0.15 -0.00 -0.05 -0.04 7.28 7.34 1avvA1 PHE 90 HE2 0.29 -0.02 -0.03 -0.04 7.38 7.57 1avvA1 PHE 90 HZ 0.25 -0.01 -0.01 -0.04 7.32 7.51 1avvA1 LEU 91 H 0.25 0.33 -0.70 -0.55 8.37 7.71 1avvA1 LEU 91 HA -0.16 0.07 0.40 -0.75 4.35 3.90 1avvA1 LEU 91 HB2 0.42 0.19 -0.01 -0.04 1.64 2.19 1avvA1 LEU 91 HB3 0.14 -0.12 -0.00 -0.04 1.64 1.61 1avvA1 LEU 91 HG 0.43 0.19 -0.03 -0.04 1.64 2.19 1avvA1 LEU 91 HD13 0.59 -0.04 -0.10 -0.04 0.93 1.34 1avvA1 LEU 91 HD23 0.35 -0.02 -0.06 -0.04 0.89 1.11 1avvA1 LYS 92 H 0.09 0.68 -0.10 -0.55 8.42 8.53 1avvA1 LYS 92 HA 0.02 0.11 0.89 -0.75 4.32 4.59 1avvA1 LYS 92 HB2 -0.20 0.05 0.18 -0.04 1.87 1.86 1avvA1 LYS 92 HB3 -0.19 -0.01 0.26 -0.04 1.79 1.81 1avvA1 LYS 92 HG2 -0.27 -0.00 -0.03 -0.04 1.46 1.12 1avvA1 LYS 92 HG3 -0.27 -0.02 0.13 -0.04 1.46 1.25 1avvA1 LYS 92 HD2 -0.75 -0.04 0.02 -0.04 1.69 0.88 1avvA1 LYS 92 HD3 -2.30 -0.02 0.05 -0.04 1.68 -0.63 1avvA1 LYS 92 HE2 -0.90 -0.07 0.02 -0.04 2.99 2.00 1avvA1 LYS 92 HE3 -0.49 0.07 0.07 -0.04 2.99 2.60 1avvA1 GLU 93 H -0.06 0.35 0.08 -0.55 8.60 8.43 1avvA1 GLU 93 HA -0.07 0.04 0.28 -0.75 4.29 3.78 1avvA1 GLU 93 HB2 -0.01 0.05 0.03 -0.04 2.09 2.11 1avvA1 GLU 93 HB3 -0.03 -0.02 0.14 -0.04 1.99 2.04 1avvA1 GLU 93 HG2 -0.08 -0.02 0.03 -0.04 2.34 2.23 1avvA1 GLU 93 HG3 -0.10 -0.03 0.07 -0.04 2.34 2.24 1avvA1 LYS 94 H -0.17 0.17 -0.83 -0.55 8.42 7.04 1avvA1 LYS 94 HA -0.08 0.05 0.57 -0.75 4.32 4.11 1avvA1 LYS 94 HB2 -0.46 0.17 0.09 -0.04 1.87 1.62 1avvA1 LYS 94 HB3 -0.08 -0.07 0.19 -0.04 1.79 1.79 1avvA1 LYS 94 HG2 0.02 0.02 0.09 -0.04 1.46 1.54 1avvA1 LYS 94 HG3 0.00 -0.04 -0.46 -0.04 1.46 0.92 1avvA1 LYS 94 HD2 0.45 0.01 -0.00 -0.04 1.69 2.10 1avvA1 LYS 94 HD3 0.18 -0.04 0.02 -0.04 1.68 1.80 1avvA1 LYS 94 HE2 0.19 -0.03 -0.00 -0.04 2.99 3.10 1avvA1 LYS 94 HE3 0.10 0.00 -0.01 -0.04 2.99 3.05 1avvA1 GLY 95 H -0.09 0.31 0.05 -0.55 8.43 8.16 1avvA1 GLY 95 HA2 -0.09 -0.03 0.45 -0.51 4.01 3.82 1avvA1 GLY 95 HA3 -0.12 0.12 0.45 -0.51 4.01 3.95 1avvA1 GLY 96 H -0.09 0.16 0.12 -0.55 8.43 8.07 1avvA1 GLY 96 HA2 -0.02 0.18 0.62 -0.51 4.01 4.27 1avvA1 GLY 96 HA3 -0.05 0.01 0.41 -0.51 4.01 3.87 1avvA1 LEU 97 H -0.05 0.34 -0.30 -0.55 8.37 7.82 1avvA1 LEU 97 HA -0.20 0.07 0.57 -0.75 4.35 4.03 1avvA1 LEU 97 HB2 -0.24 -0.02 0.04 -0.04 1.64 1.39 1avvA1 LEU 97 HB3 -0.12 0.09 0.03 -0.04 1.64 1.59 1avvA1 LEU 97 HG -0.47 0.00 -0.08 -0.04 1.64 1.06 1avvA1 LEU 97 HD13 -1.38 -0.01 0.04 -0.04 0.93 -0.45 1avvA1 LEU 97 HD23 -0.62 -0.00 -0.07 -0.04 0.89 0.16 1avvA1 GLU 98 H 0.09 0.14 0.02 -0.55 8.60 8.31 1avvA1 GLU 98 HA 0.32 0.23 0.57 -0.75 4.29 4.65 1avvA1 GLU 98 HB2 0.17 0.00 0.20 -0.04 2.09 2.42 1avvA1 GLU 98 HB3 0.07 0.03 0.24 -0.04 1.99 2.29 1avvA1 GLU 98 HG2 0.04 -0.01 0.05 -0.04 2.34 2.38 1avvA1 GLU 98 HG3 0.09 0.02 -0.19 -0.04 2.34 2.21 1avvA1 GLY 99 H 0.25 0.57 0.24 -0.55 8.43 8.94 1avvA1 GLY 99 HA2 0.13 -0.06 0.30 -0.51 4.01 3.87 1avvA1 GLY 99 HA3 0.10 0.13 0.65 -0.51 4.01 4.38 1avvA1 LEU 100 H 0.11 0.28 -0.57 -0.55 8.37 7.64 1avvA1 LEU 100 HA 0.09 -0.09 0.38 -0.75 4.35 3.98 1avvA1 LEU 100 HB2 0.01 0.21 0.15 -0.04 1.64 1.97 1avvA1 LEU 100 HB3 0.09 0.02 0.17 -0.04 1.64 1.89 1avvA1 LEU 100 HG -0.03 -0.05 0.07 -0.04 1.64 1.59 1avvA1 LEU 100 HD13 -0.29 -0.01 0.01 -0.04 0.93 0.60 1avvA1 LEU 100 HD23 0.09 -0.05 -0.11 -0.04 0.89 0.78 1avvA1 ILE 101 H 0.11 0.01 0.20 -0.55 8.25 8.02 1avvA1 ILE 101 HA 0.14 0.18 0.53 -0.75 4.18 4.28 1avvA1 ILE 101 HB 0.08 -0.09 0.09 -0.04 1.89 1.92 1avvA1 ILE 101 HG12 0.04 -0.02 0.06 -0.04 1.49 1.53 1avvA1 ILE 101 HG13 0.06 0.08 0.09 -0.04 1.21 1.41 1avvA1 ILE 101 HG23 0.06 0.03 0.04 -0.04 0.93 1.01 1avvA1 ILE 101 HD13 0.05 -0.04 0.10 -0.04 0.88 0.95 1avvA1 HIS 102 H 0.13 1.14 0.51 -0.55 8.41 9.65 1avvA1 HIS 102 HA 0.43 0.13 1.02 -0.75 4.63 5.46 1avvA1 HIS 102 HB2 -0.87 0.03 -0.14 -0.04 3.26 2.24 1avvA1 HIS 102 HB3 -0.34 -0.00 -0.06 -0.04 3.20 2.75 1avvA1 HIS 102 HD2 -2.24 0.02 -0.09 -0.04 6.97 4.62 1avvA1 HIS 102 HE1 -0.15 -0.04 -0.20 -0.04 7.75 7.32 1avvA1 SER 103 H -0.31 0.27 0.25 -0.55 8.46 8.12 1avvA1 SER 103 HA -0.15 0.20 0.74 -0.75 4.49 4.53 1avvA1 SER 103 HB2 -0.05 -0.03 0.07 -0.04 3.95 3.90 1avvA1 SER 103 HB3 -0.02 0.17 -0.13 -0.04 3.93 3.91 1avvA1 GLN 104 H -0.10 0.25 0.16 -0.55 8.47 8.23 1avvA1 GLN 104 HA -0.07 0.13 0.40 -0.75 4.36 4.07 1avvA1 GLN 104 HB2 -0.01 0.08 0.15 -0.04 2.15 2.33 1avvA1 GLN 104 HB3 -0.02 -0.04 0.14 -0.04 2.02 2.06 1avvA1 GLN 104 HG2 -0.01 0.05 -0.00 -0.04 2.40 2.40 1avvA1 GLN 104 HG3 -0.01 -0.02 -0.15 -0.04 2.39 2.17 1avvA1 GLN 104 HE21 0.03 0.08 0.01 -0.04 6.97 7.05 1avvA1 GLN 104 HE22 0.01 -0.12 0.11 -0.04 7.69 7.65 1avvA1 ARG 105 H -0.04 0.11 -0.10 -0.55 8.46 7.88 1avvA1 ARG 105 HA -0.01 0.10 0.35 -0.75 4.34 4.02 1avvA1 ARG 105 HB2 -0.01 0.03 0.07 -0.04 1.90 1.95 1avvA1 ARG 105 HB3 -0.02 -0.03 0.01 -0.04 1.80 1.72 1avvA1 ARG 105 HG2 -0.01 0.03 -0.06 -0.04 1.67 1.59 1avvA1 ARG 105 HG3 -0.01 0.02 -0.34 -0.04 1.67 1.30 1avvA1 ARG 105 HD2 -0.01 0.04 -0.02 -0.04 3.22 3.20 1avvA1 ARG 105 HD3 -0.00 -0.05 0.10 -0.04 3.22 3.23 1avvA1 ARG 106 H -0.02 0.09 -0.34 -0.55 8.46 7.64 1avvA1 ARG 106 HA -0.02 0.10 0.58 -0.75 4.34 4.24 1avvA1 ARG 106 HB2 0.06 -0.05 0.16 -0.04 1.90 2.03 1avvA1 ARG 106 HB3 0.02 0.08 0.06 -0.04 1.80 1.92 1avvA1 ARG 106 HG2 -0.08 0.00 0.07 -0.04 1.67 1.62 1avvA1 ARG 106 HG3 -0.02 -0.05 -0.00 -0.04 1.67 1.55 1avvA1 ARG 106 HD2 -0.05 0.07 0.02 -0.04 3.22 3.22 1avvA1 ARG 106 HD3 -0.04 -0.01 0.01 -0.04 3.22 3.13 1avvA1 GLN 107 H 0.13 0.49 -0.06 -0.55 8.47 8.48 1avvA1 GLN 107 HA 0.36 0.03 0.26 -0.75 4.36 4.26 1avvA1 GLN 107 HB2 0.34 0.02 0.12 -0.04 2.15 2.60 1avvA1 GLN 107 HB3 0.12 0.14 0.19 -0.04 2.02 2.43 1avvA1 GLN 107 HG2 0.05 -0.05 -0.11 -0.04 2.40 2.25 1avvA1 GLN 107 HG3 0.42 -0.04 0.05 -0.04 2.39 2.78 1avvA1 GLN 107 HE21 0.07 0.10 0.05 -0.04 6.97 7.15 1avvA1 GLN 107 HE22 -0.12 -0.13 -0.02 -0.04 7.69 7.37 1avvA1 ASP 108 H 0.03 0.49 -0.18 -0.55 8.40 8.19 1avvA1 ASP 108 HA -0.02 0.01 0.31 -0.75 4.63 4.18 1avvA1 ASP 108 HB2 0.00 0.14 0.10 -0.04 2.71 2.91 1avvA1 ASP 108 HB3 -0.00 -0.02 -0.01 -0.04 2.70 2.62 1avvA1 ILE 109 H 0.02 0.45 -0.23 -0.55 8.25 7.94 1avvA1 ILE 109 HA 0.07 0.07 0.63 -0.75 4.18 4.20 1avvA1 ILE 109 HB -0.02 0.05 0.11 -0.04 1.89 1.98 1avvA1 ILE 109 HG12 -0.00 0.45 0.21 -0.04 1.49 2.10 1avvA1 ILE 109 HG13 -0.01 -0.07 0.04 -0.04 1.21 1.13 1avvA1 ILE 109 HG23 0.02 -0.01 0.07 -0.04 0.93 0.96 1avvA1 ILE 109 HD13 0.02 -0.04 -0.09 -0.04 0.88 0.72 1avvA1 LEU 110 H 0.04 0.44 -0.18 -0.55 8.37 8.12 1avvA1 LEU 110 HA 0.21 0.02 0.41 -0.75 4.35 4.24 1avvA1 LEU 110 HB2 -0.10 0.02 0.10 -0.04 1.64 1.62 1avvA1 LEU 110 HB3 0.05 0.19 0.27 -0.04 1.64 2.12 1avvA1 LEU 110 HG 0.21 -0.04 -0.15 -0.04 1.64 1.62 1avvA1 LEU 110 HD13 0.19 -0.01 0.00 -0.04 0.93 1.08 1avvA1 LEU 110 HD23 -0.09 -0.00 -0.04 -0.04 0.89 0.72 1avvA1 ASP 111 H 0.05 0.92 0.18 -0.55 8.40 9.00 1avvA1 ASP 111 HA 0.06 -0.05 0.31 -0.75 4.63 4.20 1avvA1 ASP 111 HB2 -0.07 0.04 0.11 -0.04 2.71 2.74 1avvA1 ASP 111 HB3 -0.15 0.02 -0.05 -0.04 2.70 2.48 1avvA1 LEU 112 H 0.10 0.73 -0.20 -0.55 8.37 8.46 1avvA1 LEU 112 HA 0.21 0.01 0.42 -0.75 4.35 4.25 1avvA1 LEU 112 HB2 0.13 0.25 0.24 -0.04 1.64 2.22 1avvA1 LEU 112 HB3 0.23 -0.03 -0.01 -0.04 1.64 1.80 1avvA1 LEU 112 HG 0.12 -0.05 0.02 -0.04 1.64 1.69 1avvA1 LEU 112 HD13 0.25 -0.01 0.03 -0.04 0.93 1.17 1avvA1 LEU 112 HD23 0.00 -0.02 0.02 -0.04 0.89 0.86 1avvA1 TRP 113 H 0.37 0.51 -0.27 -0.55 7.97 8.04 1avvA1 TRP 113 HA 0.13 -0.01 0.40 -0.75 4.62 4.38 1avvA1 TRP 113 HB2 0.06 0.07 0.20 -0.04 3.23 3.51 1avvA1 TRP 113 HB3 0.08 0.12 0.32 -0.04 3.23 3.71 1avvA1 TRP 113 HD1 0.05 -0.00 0.05 -0.04 7.22 7.27 1avvA1 TRP 113 HE1 0.06 -0.00 -0.01 -0.04 10.20 10.21 1avvA1 TRP 113 HE3 0.11 0.04 0.04 -0.04 7.59 7.74 1avvA1 TRP 113 HZ2 0.15 0.00 -0.01 -0.04 7.44 7.53 1avvA1 TRP 113 HZ3 0.21 -0.00 -0.03 -0.04 7.13 7.26 1avvA1 TRP 113 HH2 0.43 0.04 -0.03 -0.04 7.19 7.58 1avvA1 ILE 114 H 0.28 0.66 0.05 -0.55 8.25 8.69 1avvA1 ILE 114 HA -0.52 -0.05 0.40 -0.75 4.18 3.25 1avvA1 ILE 114 HB 0.29 0.13 0.10 -0.04 1.89 2.36 1avvA1 ILE 114 HG12 0.17 -0.04 -0.01 -0.04 1.49 1.57 1avvA1 ILE 114 HG13 0.37 0.12 0.07 -0.04 1.21 1.73 1avvA1 ILE 114 HG23 0.21 -0.03 -0.19 -0.04 0.93 0.88 1avvA1 ILE 114 HD13 0.44 -0.03 -0.17 -0.04 0.88 1.08 1avvA1 TYR 115 H 0.26 0.53 -0.17 -0.55 8.29 8.36 1avvA1 TYR 115 HA 0.02 -0.10 0.26 -0.75 4.56 3.99 1avvA1 TYR 115 HB2 0.01 0.07 0.16 -0.04 3.06 3.27 1avvA1 TYR 115 HB3 -0.01 0.19 0.14 -0.04 2.98 3.26 1avvA1 TYR 115 HD2 -0.07 -0.01 -0.35 -0.04 7.15 6.67 1avvA1 TYR 115 HE2 -0.01 -0.04 -0.06 -0.04 6.85 6.71 1avvA1 HIS 116 H 0.05 0.37 -0.40 -0.55 8.41 7.88 1avvA1 HIS 116 HA -0.32 0.11 0.65 -0.75 4.63 4.31 1avvA1 HIS 116 HB2 -0.02 0.07 0.21 -0.04 3.26 3.47 1avvA1 HIS 116 HB3 -0.08 -0.06 -0.02 -0.04 3.20 3.00 1avvA1 HIS 116 HD2 -0.14 0.02 0.01 -0.04 6.97 6.82 1avvA1 HIS 116 HE1 0.05 -0.07 -0.02 -0.04 7.75 7.66 1avvA1 THR 117 H -0.28 0.75 0.19 -0.55 8.28 8.39 1avvA1 THR 117 HA -0.17 -0.02 0.40 -0.75 4.39 3.85 1avvA1 THR 117 HB -0.84 -0.11 0.22 -0.04 4.32 3.55 1avvA1 THR 117 HG23 -0.38 -0.01 -0.06 -0.04 1.22 0.73 1avvA1 GLN 118 H -0.28 0.17 0.15 -0.55 8.47 7.97 1avvA1 GLN 118 HA -0.19 0.10 0.50 -0.75 4.36 4.02 1avvA1 GLN 118 HB2 -0.02 -0.04 0.08 -0.04 2.15 2.13 1avvA1 GLN 118 HB3 -0.02 -0.06 -0.11 -0.04 2.02 1.78 1avvA1 GLN 118 HG2 -0.03 -0.02 0.00 -0.04 2.40 2.31 1avvA1 GLN 118 HG3 -0.16 0.03 -0.05 -0.04 2.39 2.17 1avvA1 GLN 118 HE21 -0.24 -0.02 -0.04 -0.04 6.97 6.63 1avvA1 GLN 118 HE22 -0.32 0.03 -0.05 -0.04 7.69 7.31 1avvA1 GLY 119 H -0.15 0.33 -0.27 -0.55 8.43 7.79 1avvA1 GLY 119 HA2 -0.20 0.41 0.27 -0.51 4.01 3.99 1avvA1 GLY 119 HA3 -0.27 0.21 0.70 -0.51 4.01 4.14 1avvA1 TYR 120 H 0.07 0.04 -0.18 -0.55 8.29 7.67 1avvA1 TYR 120 HA 0.10 0.24 0.61 -0.75 4.56 4.76 1avvA1 TYR 120 HB2 0.01 -0.07 -0.09 -0.04 3.06 2.87 1avvA1 TYR 120 HB3 -0.11 -0.02 -0.16 -0.04 2.98 2.65 1avvA1 TYR 120 HD2 -0.11 -0.04 -0.43 -0.04 7.15 6.54 1avvA1 TYR 120 HE2 -0.12 0.07 -0.10 -0.04 6.85 6.66 1avvA1 PHE 121 H 0.36 0.26 0.19 -0.55 8.34 8.60 1avvA1 PHE 121 HA -0.40 0.13 0.37 -0.75 4.62 3.96 1avvA1 PHE 121 HB2 0.05 0.09 0.14 -0.04 3.15 3.38 1avvA1 PHE 121 HB3 0.05 -0.08 0.12 -0.04 3.06 3.11 1avvA1 PHE 121 HD2 -0.05 -0.02 -0.11 -0.04 7.28 7.06 1avvA1 PHE 121 HE2 -0.07 -0.01 -0.09 -0.04 7.38 7.17 1avvA1 PHE 121 HZ -0.07 -0.02 -0.06 -0.04 7.32 7.13 1avvA1 PRO 122 HA -0.16 -0.04 0.30 -0.51 4.44 4.03 1avvA1 PRO 122 HB2 -0.33 -0.05 0.11 -0.04 2.28 1.98 1avvA1 PRO 122 HB3 -0.23 0.17 -0.07 -0.04 2.02 1.85 1avvA1 PRO 122 HG2 -0.92 0.00 0.03 -0.04 2.03 1.10 1avvA1 PRO 122 HG3 -0.78 0.05 0.04 -0.04 2.03 1.30 1avvA1 PRO 122 HD2 -2.22 0.06 0.08 -0.04 3.68 1.57 1avvA1 PRO 122 HD3 -1.96 0.23 0.20 -0.04 3.65 2.08 1avvA1 ASP 123 H 0.06 0.36 0.40 -0.55 8.40 8.68 1avvA1 ASP 123 HA -0.18 0.14 0.64 -0.75 4.63 4.47 1avvA1 ASP 123 HB2 0.06 -0.01 0.11 -0.04 2.71 2.83 1avvA1 ASP 123 HB3 0.03 0.05 -0.28 -0.04 2.70 2.47 1avvA1 TRP 124 H -0.41 0.03 0.16 -0.55 7.97 7.20 1avvA1 TRP 124 HA -0.05 0.24 0.80 -0.75 4.62 4.86 1avvA1 TRP 124 HB2 -0.09 0.01 0.03 -0.04 3.23 3.14 1avvA1 TRP 124 HB3 -0.03 0.05 0.05 -0.04 3.23 3.26 1avvA1 TRP 124 HD1 -0.04 0.27 -0.03 -0.04 7.22 7.38 1avvA1 TRP 124 HE1 -0.07 0.12 -0.15 -0.04 10.20 10.05 1avvA1 TRP 124 HE3 -0.39 -0.02 -0.39 -0.04 7.59 6.75 1avvA1 TRP 124 HZ2 -0.23 0.02 -0.11 -0.04 7.44 7.09 1avvA1 TRP 124 HZ3 -2.10 0.02 -0.11 -0.04 7.13 4.89 1avvA1 TRP 124 HH2 -1.35 0.02 -0.12 -0.04 7.19 5.70 1avvA1 GLN 125 H -1.41 0.02 -0.08 -0.55 8.47 6.45 1avvA1 GLN 125 HA -0.84 0.17 0.51 -0.75 4.36 3.44 1avvA1 GLN 125 HB2 -2.48 -0.04 0.04 -0.04 2.15 -0.37 1avvA1 GLN 125 HB3 -0.80 0.00 0.11 -0.04 2.02 1.29 1avvA1 GLN 125 HG2 -0.43 0.03 -0.07 -0.04 2.40 1.89 1avvA1 GLN 125 HG3 -1.44 0.03 -0.06 -0.04 2.39 0.88 1avvA1 GLN 125 HE21 -0.13 -0.00 -0.06 -0.04 6.97 6.73 1avvA1 GLN 125 HE22 -1.32 -0.02 -0.06 -0.04 7.69 6.24 1avvA1 ASN 126 H -0.23 0.51 -0.14 -0.55 8.53 8.12 1avvA1 ASN 126 HA -0.13 0.13 0.70 -0.75 4.76 4.71 1avvA1 ASN 126 HB2 -0.04 -0.02 -0.06 -0.04 2.88 2.72 1avvA1 ASN 126 HB3 -0.04 0.05 0.00 -0.04 2.79 2.76 1avvA1 ASN 126 HD21 -0.01 0.20 0.02 -0.04 7.03 7.20 1avvA1 ASN 126 HD22 -0.00 -0.04 -0.01 -0.04 7.74 7.65 1avvA1 TYR 127 H 0.12 0.15 0.11 -0.55 8.29 8.12 1avvA1 TYR 127 HA 0.04 0.18 0.76 -0.75 4.56 4.78 1avvA1 TYR 127 HB2 -0.13 0.01 -0.03 -0.04 3.06 2.86 1avvA1 TYR 127 HB3 -0.09 -0.07 -0.17 -0.04 2.98 2.60 1avvA1 TYR 127 HD2 -0.04 0.03 -0.24 -0.04 7.15 6.85 1avvA1 TYR 127 HE2 0.15 0.18 -0.13 -0.04 6.85 7.01 1avvA1 THR 128 H 0.07 0.24 0.11 -0.55 8.28 8.16 1avvA1 THR 128 HA -0.22 0.08 0.51 -0.75 4.39 4.00 1avvA1 THR 128 HB -0.52 0.15 0.15 -0.04 4.32 4.07 1avvA1 THR 128 HG23 -0.10 0.04 0.09 -0.04 1.22 1.21 1avvA1 PRO 129 HA -0.03 0.01 0.53 -0.51 4.44 4.44 1avvA1 PRO 129 HB2 0.03 0.09 0.04 -0.04 2.28 2.40 1avvA1 PRO 129 HB3 0.05 -0.02 0.11 -0.04 2.02 2.12 1avvA1 PRO 129 HG2 -0.09 0.08 0.11 -0.04 2.03 2.09 1avvA1 PRO 129 HG3 0.14 -0.00 0.09 -0.04 2.03 2.22 1avvA1 PRO 129 HD2 -0.82 0.04 0.26 -0.04 3.68 3.12 1avvA1 PRO 129 HD3 0.03 0.13 0.17 -0.04 3.65 3.94 1avvA1 GLY 130 H -0.03 0.00 0.04 -0.55 8.43 7.90 1avvA1 GLY 130 HA2 -0.04 0.27 0.28 -0.51 4.01 4.01 1avvA1 GLY 130 HA3 -0.04 -0.08 0.21 -0.51 4.01 3.58 1avvA1 PRO 131 HA -0.03 0.04 0.28 -0.51 4.44 4.23 1avvA1 PRO 131 HB2 -0.01 0.02 -0.02 -0.04 2.28 2.24 1avvA1 PRO 131 HB3 -0.02 -0.01 0.12 -0.04 2.02 2.08 1avvA1 PRO 131 HG2 0.00 0.02 0.08 -0.04 2.03 2.08 1avvA1 PRO 131 HG3 -0.00 0.02 0.03 -0.04 2.03 2.03 1avvA1 PRO 131 HD2 0.01 0.05 0.20 -0.04 3.68 3.90 1avvA1 PRO 131 HD3 0.01 0.20 0.50 -0.04 3.65 4.33 1avvA1 GLY 132 H -0.05 0.11 0.11 -0.55 8.43 8.05 1avvA1 GLY 132 HA2 -0.05 -0.03 0.31 -0.51 4.01 3.73 1avvA1 GLY 132 HA3 -0.05 0.13 0.68 -0.51 4.01 4.26 1avvA1 VAL 133 H -0.13 0.11 0.18 -0.55 8.24 7.85 1avvA1 VAL 133 HA -0.23 0.31 0.94 -0.75 4.13 4.39 1avvA1 VAL 133 HB -0.56 -0.03 0.06 -0.04 2.12 1.55 1avvA1 VAL 133 HG13 -0.49 0.01 -0.21 -0.04 0.97 0.24 1avvA1 VAL 133 HG23 -0.09 -0.02 0.02 -0.04 0.95 0.81 1avvA1 ARG 134 H -0.32 0.64 0.25 -0.55 8.46 8.48 1avvA1 ARG 134 HA -0.18 0.21 0.82 -0.75 4.34 4.44 1avvA1 ARG 134 HB2 -0.36 -0.05 0.20 -0.04 1.90 1.66 1avvA1 ARG 134 HB3 -0.13 -0.05 0.01 -0.04 1.80 1.60 1avvA1 ARG 134 HG2 -0.23 -0.08 -0.10 -0.04 1.67 1.22 1avvA1 ARG 134 HG3 -0.12 0.43 -0.16 -0.04 1.67 1.78 1avvA1 ARG 134 HD2 -0.13 0.02 -0.64 -0.04 3.22 2.43 1avvA1 ARG 134 HD3 -0.21 -0.20 -0.60 -0.04 3.22 2.16 1avvA1 TYR 135 H -0.09 0.25 0.06 -0.55 8.29 7.96 1avvA1 TYR 135 HA 0.12 0.15 0.71 -0.75 4.56 4.78 1avvA1 TYR 135 HB2 0.01 0.01 0.12 -0.04 3.06 3.15 1avvA1 TYR 135 HB3 0.01 -0.04 0.07 -0.04 2.98 2.98 1avvA1 TYR 135 HD2 0.01 0.07 -0.03 -0.04 7.15 7.16 1avvA1 TYR 135 HE2 -0.01 0.02 -0.06 -0.04 6.85 6.76 1avvA1 PRO 136 HA -0.05 0.18 0.69 -0.51 4.44 4.75 1avvA1 PRO 136 HB2 0.49 0.02 0.08 -0.04 2.28 2.83 1avvA1 PRO 136 HB3 0.54 0.05 0.11 -0.04 2.02 2.68 1avvA1 PRO 136 HG2 0.28 -0.00 0.16 -0.04 2.03 2.42 1avvA1 PRO 136 HG3 0.25 0.01 0.09 -0.04 2.03 2.33 1avvA1 PRO 136 HD2 0.33 -0.08 0.25 -0.04 3.68 4.14 1avvA1 PRO 136 HD3 0.44 0.34 0.36 -0.04 3.65 4.74 1avvA1 LEU 137 H 0.04 0.78 0.32 -0.55 8.37 8.96 1avvA1 LEU 137 HA 0.42 0.02 0.42 -0.75 4.35 4.46 1avvA1 LEU 137 HB2 0.08 0.05 0.07 -0.04 1.64 1.80 1avvA1 LEU 137 HB3 0.15 -0.02 -0.02 -0.04 1.64 1.71 1avvA1 LEU 137 HG 0.04 -0.03 -0.20 -0.04 1.64 1.41 1avvA1 LEU 137 HD13 -0.01 -0.00 -0.07 -0.04 0.93 0.81 1avvA1 LEU 137 HD23 0.04 0.01 -0.39 -0.04 0.89 0.51 1avvA1 THR 138 H 0.27 0.12 -0.13 -0.55 8.28 7.99 1avvA1 THR 138 HA 0.32 0.10 0.73 -0.75 4.39 4.78 1avvA1 THR 138 HB 0.35 -0.04 0.11 -0.04 4.32 4.70 1avvA1 THR 138 HG23 0.13 -0.04 -0.23 -0.04 1.22 1.04 1avvA1 PHE 139 H 0.26 0.16 0.08 -0.55 8.34 8.30 1avvA1 PHE 139 HA 0.14 0.14 0.43 -0.75 4.62 4.58 1avvA1 PHE 139 HB2 -0.98 0.03 0.05 -0.04 3.15 2.21 1avvA1 PHE 139 HB3 -0.10 -0.06 0.06 -0.04 3.06 2.92 1avvA1 PHE 139 HD2 0.04 0.01 -0.09 -0.04 7.28 7.20 1avvA1 PHE 139 HE2 0.01 -0.05 -0.61 -0.04 7.38 6.69 1avvA1 PHE 139 HZ 0.14 0.18 -0.34 -0.04 7.32 7.25 1avvA1 GLY 140 H -0.23 0.36 0.00 -0.55 8.43 8.02 1avvA1 GLY 140 HA2 -0.97 -0.00 0.28 -0.51 4.01 2.81 1avvA1 GLY 140 HA3 -0.60 0.15 0.74 -0.51 4.01 3.80 1avvA1 TRP 141 H 0.17 0.27 -0.56 -0.55 7.97 7.31 1avvA1 TRP 141 HA -0.05 0.19 0.52 -0.75 4.62 4.53 1avvA1 TRP 141 HB2 0.10 -0.07 0.00 -0.04 3.23 3.23 1avvA1 TRP 141 HB3 0.13 0.21 0.14 -0.04 3.23 3.68 1avvA1 TRP 141 HD1 0.09 -0.02 0.00 -0.04 7.22 7.25 1avvA1 TRP 141 HE1 0.48 0.07 -0.10 -0.04 10.20 10.61 1avvA1 TRP 141 HE3 0.09 0.08 -0.01 -0.04 7.59 7.70 1avvA1 TRP 141 HZ2 0.45 -0.00 -0.12 -0.04 7.44 7.72 1avvA1 TRP 141 HZ3 0.31 0.00 -0.22 -0.04 7.13 7.18 1avvA1 TRP 141 HH2 0.18 0.00 -0.11 -0.04 7.19 7.22 1avvA1 CYS 142 H -0.65 0.19 0.14 -0.55 8.50 7.63 1avvA1 CYS 142 HA -0.45 0.20 0.78 -0.75 4.58 4.35 1avvA1 CYS 142 HB2 -1.14 -0.04 0.20 -0.04 2.97 1.95 1avvA1 CYS 142 HB3 -0.86 0.09 0.04 -0.04 2.97 2.19 1avvA1 TYR 143 H -0.42 0.45 -0.17 -0.55 8.29 7.61 1avvA1 TYR 143 HA -0.19 0.08 0.59 -0.75 4.56 4.29 1avvA1 TYR 143 HB2 -0.46 -0.08 -0.11 -0.04 3.06 2.37 1avvA1 TYR 143 HB3 0.37 0.08 -0.16 -0.04 2.98 3.23 1avvA1 TYR 143 HD2 -0.64 -0.06 -0.40 -0.04 7.15 6.01 1avvA1 TYR 143 HE2 0.12 0.07 -0.05 -0.04 6.85 6.94 1avvA1 LYS 144 H 0.09 0.65 0.26 -0.55 8.42 8.87 1avvA1 LYS 144 HA 0.26 0.26 0.92 -0.75 4.32 5.01 1avvA1 LYS 144 HB2 -0.09 -0.03 -0.01 -0.04 1.87 1.69 1avvA1 LYS 144 HB3 0.21 -0.07 0.05 -0.04 1.79 1.93 1avvA1 LYS 144 HG2 0.05 0.12 0.01 -0.04 1.46 1.59 1avvA1 LYS 144 HG3 0.01 -0.05 -0.18 -0.04 1.46 1.20 1avvA1 LYS 144 HD2 0.08 -0.03 -0.12 -0.04 1.69 1.58 1avvA1 LYS 144 HD3 0.29 -0.04 -0.09 -0.04 1.68 1.80 1avvA1 LYS 144 HE2 0.07 0.04 -0.12 -0.04 2.99 2.94 1avvA1 LYS 144 HE3 0.06 -0.01 -0.09 -0.04 2.99 2.91 1avvA1 LEU 145 H -0.24 0.46 0.25 -0.55 8.37 8.28 1avvA1 LEU 145 HA -0.31 0.45 1.07 -0.75 4.35 4.82 1avvA1 LEU 145 HB2 -0.55 -0.07 0.18 -0.04 1.64 1.15 1avvA1 LEU 145 HB3 -0.59 -0.00 -0.01 -0.04 1.64 1.00 1avvA1 LEU 145 HG -1.52 0.02 -0.23 -0.04 1.64 -0.14 1avvA1 LEU 145 HD13 -1.38 -0.01 -0.11 -0.04 0.93 -0.61 1avvA1 LEU 145 HD23 -1.23 0.03 -0.23 -0.04 0.89 -0.57 1avvA1 VAL 146 H -0.10 0.34 0.26 -0.55 8.24 8.19 1avvA1 VAL 146 HA -0.13 0.23 1.04 -0.75 4.13 4.51 1avvA1 VAL 146 HB -0.04 -0.01 0.09 -0.04 2.12 2.12 1avvA1 VAL 146 HG13 -0.03 0.01 -0.13 -0.04 0.97 0.78 1avvA1 VAL 146 HG23 -0.00 0.00 -0.10 -0.04 0.95 0.81 1avvA1 PRO 147 HA -0.05 0.45 0.72 -0.51 4.44 5.04 1avvA1 PRO 147 HB2 -0.03 -0.04 0.12 -0.04 2.28 2.29 1avvA1 PRO 147 HB3 -0.04 0.06 0.17 -0.04 2.02 2.16 1avvA1 PRO 147 HG2 -0.06 -0.08 0.01 -0.04 2.03 1.86 1avvA1 PRO 147 HG3 -0.09 0.15 -0.09 -0.04 2.03 1.97 1avvA1 PRO 147 HD2 -0.06 0.04 0.10 -0.04 3.68 3.72 1avvA1 PRO 147 HD3 -0.11 0.20 0.09 -0.04 3.65 3.79 1avvA1 GLU 179 HA -0.02 -0.07 0.40 -0.75 4.29 3.85 1avvA1 GLU 179 HB2 -0.04 -0.02 0.12 -0.04 2.09 2.12 1avvA1 GLU 179 HB3 -0.05 0.02 0.00 -0.04 1.99 1.92 1avvA1 GLU 179 HG2 -0.02 -0.01 0.09 -0.04 2.34 2.35 1avvA1 GLU 179 HG3 -0.02 0.00 0.06 -0.04 2.34 2.34 1avvA1 VAL 180 H -0.02 0.07 0.59 -0.55 8.24 8.33 1avvA1 VAL 180 HA -0.01 0.10 0.71 -0.75 4.13 4.18 1avvA1 VAL 180 HB -0.00 -0.03 0.28 -0.04 2.12 2.32 1avvA1 VAL 180 HG13 0.01 0.01 -0.04 -0.04 0.97 0.91 1avvA1 VAL 180 HG23 0.00 -0.00 0.09 -0.04 0.95 1.00 1avvA1 LEU 181 H -0.01 0.18 0.26 -0.55 8.37 8.25 1avvA1 LEU 181 HA -0.07 0.41 0.95 -0.75 4.35 4.88 1avvA1 LEU 181 HB2 -0.22 -0.08 -0.03 -0.04 1.64 1.27 1avvA1 LEU 181 HB3 -0.27 -0.04 -0.12 -0.04 1.64 1.17 1avvA1 LEU 181 HG -0.10 0.09 -0.65 -0.04 1.64 0.94 1avvA1 LEU 181 HD13 -0.25 -0.03 -0.11 -0.04 0.93 0.50 1avvA1 LEU 181 HD23 -0.16 0.01 -0.43 -0.04 0.89 0.27 1avvA1 GLU 182 H -0.07 0.47 0.36 -0.55 8.60 8.81 1avvA1 GLU 182 HA 0.12 0.23 0.93 -0.75 4.29 4.82 1avvA1 GLU 182 HB2 0.05 -0.10 0.05 -0.04 2.09 2.05 1avvA1 GLU 182 HB3 0.13 0.06 -0.03 -0.04 1.99 2.11 1avvA1 GLU 182 HG2 0.08 0.23 -0.01 -0.04 2.34 2.60 1avvA1 GLU 182 HG3 0.05 -0.11 -0.36 -0.04 2.34 1.88 1avvA1 TRP 183 H 0.44 0.53 -0.05 -0.55 7.97 8.35 1avvA1 TRP 183 HA 0.10 0.15 0.60 -0.75 4.62 4.72 1avvA1 TRP 183 HB2 0.07 0.21 0.21 -0.04 3.23 3.68 1avvA1 TRP 183 HB3 0.09 -0.08 0.06 -0.04 3.23 3.26 1avvA1 TRP 183 HD1 -0.00 -0.01 -0.13 -0.04 7.22 7.03 1avvA1 TRP 183 HE1 0.35 -0.02 -0.10 -0.04 10.20 10.39 1avvA1 TRP 183 HE3 0.08 0.38 -0.16 -0.04 7.59 7.85 1avvA1 TRP 183 HZ2 0.14 -0.03 -0.03 -0.04 7.44 7.48 1avvA1 TRP 183 HZ3 -0.05 0.01 0.11 -0.04 7.13 7.16 1avvA1 TRP 183 HH2 -0.11 -0.12 0.01 -0.04 7.19 6.93 1avvA1 ARG 184 H 0.15 0.56 0.28 -0.55 8.46 8.90 1avvA1 ARG 184 HA 0.25 0.02 0.90 -0.75 4.34 4.75 1avvA1 ARG 184 HB2 0.06 -0.03 0.09 -0.04 1.90 1.99 1avvA1 ARG 184 HB3 0.09 0.07 0.02 -0.04 1.80 1.94 1avvA1 ARG 184 HG2 0.11 -0.04 -0.26 -0.04 1.67 1.43 1avvA1 ARG 184 HG3 0.05 -0.04 -0.02 -0.04 1.67 1.62 1avvA1 ARG 184 HD2 0.06 -0.02 -0.02 -0.04 3.22 3.20 1avvA1 ARG 184 HD3 0.10 0.03 0.03 -0.04 3.22 3.34 1avvA1 PHE 185 H 0.28 0.09 0.19 -0.55 8.34 8.35 1avvA1 PHE 185 HA -0.64 0.23 0.61 -0.75 4.62 4.07 1avvA1 PHE 185 HB2 -0.42 0.04 0.15 -0.04 3.15 2.88 1avvA1 PHE 185 HB3 -0.15 -0.05 0.07 -0.04 3.06 2.88 1avvA1 PHE 185 HD2 -0.67 0.00 -0.10 -0.04 7.28 6.48 1avvA1 PHE 185 HE2 -0.17 -0.02 -0.04 -0.04 7.38 7.12 1avvA1 PHE 185 HZ -0.06 -0.02 -0.01 -0.04 7.32 7.19 1avvA1 ASP 186 H -1.48 0.34 -0.03 -0.55 8.40 6.67 1avvA1 ASP 186 HA 0.04 0.03 0.50 -0.75 4.63 4.44 1avvA1 ASP 186 HB2 -0.02 0.27 -0.15 -0.04 2.71 2.77 1avvA1 ASP 186 HB3 -0.15 -0.00 -0.14 -0.04 2.70 2.37 1avvA1 SER 187 H 0.08 0.22 0.13 -0.55 8.46 8.34 1avvA1 SER 187 HA -0.38 0.22 0.73 -0.75 4.49 4.30 1avvA1 SER 187 HB2 0.00 0.04 0.16 -0.04 3.95 4.10 1avvA1 SER 187 HB3 0.22 0.08 0.10 -0.04 3.93 4.29 1avvA1 ARG 188 H -0.00 0.18 -0.16 -0.55 8.46 7.92 1avvA1 ARG 188 HA 0.22 0.15 0.56 -0.75 4.34 4.52 1avvA1 ARG 188 HB2 0.11 0.02 0.08 -0.04 1.90 2.06 1avvA1 ARG 188 HB3 0.08 0.05 0.01 -0.04 1.80 1.90 1avvA1 ARG 188 HG2 0.18 -0.01 0.10 -0.04 1.67 1.89 1avvA1 ARG 188 HG3 0.20 0.01 0.12 -0.04 1.67 1.96 1avvA1 ARG 188 HD2 0.08 0.01 0.00 -0.04 3.22 3.28 1avvA1 ARG 188 HD3 0.05 0.02 0.01 -0.04 3.22 3.26 1avvA1 LEU 189 H -0.17 0.11 -0.60 -0.55 8.37 7.17 1avvA1 LEU 189 HA 0.04 0.21 0.59 -0.75 4.35 4.43 1avvA1 LEU 189 HB2 -0.30 0.21 0.11 -0.04 1.64 1.61 1avvA1 LEU 189 HB3 -0.11 0.12 -0.01 -0.04 1.64 1.60 1avvA1 LEU 189 HG -0.08 -0.11 -0.07 -0.04 1.64 1.35 1avvA1 LEU 189 HD13 -0.09 0.03 -0.13 -0.04 0.93 0.70 1avvA1 LEU 189 HD23 0.02 -0.00 0.01 -0.04 0.89 0.89 1avvA1 ALA 190 H -0.43 0.26 -0.25 -0.55 8.40 7.43 1avvA1 ALA 190 HA -0.56 0.09 0.52 -0.75 4.34 3.64 1avvA1 ALA 190 HB3 -0.81 0.04 0.09 -0.04 1.41 0.69 1avvA1 PHE 191 H -0.06 -0.04 -0.59 -0.55 8.34 7.10 1avvA1 PHE 191 HA 0.25 0.20 0.82 -0.75 4.62 5.14 1avvA1 PHE 191 HB2 0.11 0.02 -0.03 -0.04 3.15 3.21 1avvA1 PHE 191 HB3 0.11 -0.01 -0.01 -0.04 3.06 3.11 1avvA1 PHE 191 HD2 0.06 0.02 -0.04 -0.04 7.28 7.28 1avvA1 PHE 191 HE2 0.05 -0.02 -0.06 -0.04 7.38 7.31 1avvA1 PHE 191 HZ 0.05 -0.02 -0.04 -0.04 7.32 7.28 1avvA1 HIS 192 H 0.35 0.35 0.09 -0.55 8.41 8.65 1avvA1 HIS 192 HA 0.14 0.16 0.91 -0.75 4.63 5.08 1avvA1 HIS 192 HB2 0.10 -0.00 0.11 -0.04 3.26 3.43 1avvA1 HIS 192 HB3 0.05 -0.01 0.20 -0.04 3.20 3.39 1avvA1 HIS 192 HD2 -0.04 -0.02 -0.08 -0.04 6.97 6.79 1avvA1 HIS 192 HE1 -0.07 0.01 -0.04 -0.04 7.75 7.61 1avvA1 HIS 193 H 0.03 0.24 -0.00 -0.55 8.41 8.13 1avvA1 HIS 193 HA -0.08 0.20 0.60 -0.75 4.63 4.60 1avvA1 HIS 193 HB2 -1.37 0.05 0.02 -0.04 3.26 1.92 1avvA1 HIS 193 HB3 -0.48 0.00 0.16 -0.04 3.20 2.83 1avvA1 HIS 193 HD2 0.16 0.09 -0.12 -0.04 6.97 7.05 1avvA1 HIS 193 HE1 -1.05 0.08 -0.03 -0.04 7.75 6.71 1avvA1 VAL 194 H -0.25 0.52 -0.12 -0.55 8.24 7.84 1avvA1 VAL 194 HA -0.73 0.05 0.23 -0.75 4.13 2.92 1avvA1 VAL 194 HB -0.60 -0.05 0.12 -0.04 2.12 1.56 1avvA1 VAL 194 HG13 -0.85 0.00 -0.08 -0.04 0.97 0.00 1avvA1 VAL 194 HG23 -0.57 0.06 0.02 -0.04 0.95 0.42 1avvA1 ALA 195 H -0.18 0.20 -0.07 -0.55 8.40 7.80 1avvA1 ALA 195 HA 0.02 -0.02 0.26 -0.75 4.34 3.85 1avvA1 ALA 195 HB3 0.05 0.04 -0.16 -0.04 1.41 1.29 1avvA1 ARG 196 H -0.90 0.13 -0.60 -0.55 8.46 6.53 1avvA1 ARG 196 HA -0.31 0.19 0.52 -0.75 4.34 3.99 1avvA1 ARG 196 HB2 -1.46 -0.03 -0.00 -0.04 1.90 0.37 1avvA1 ARG 196 HB3 -0.56 0.05 0.01 -0.04 1.80 1.26 1avvA1 ARG 196 HG2 -0.18 0.01 -0.26 -0.04 1.67 1.20 1avvA1 ARG 196 HG3 -0.17 0.03 0.04 -0.04 1.67 1.52 1avvA1 ARG 196 HD2 -0.08 -0.01 -0.02 -0.04 3.22 3.07 1avvA1 ARG 196 HD3 -0.22 -0.00 0.00 -0.04 3.22 2.96 1avvA1 GLU 197 H -0.29 0.48 0.03 -0.55 8.60 8.27 1avvA1 GLU 197 HA -0.09 0.00 0.41 -0.75 4.29 3.86 1avvA1 GLU 197 HB2 -0.09 -0.05 0.09 -0.04 2.09 1.99 1avvA1 GLU 197 HB3 -0.19 0.03 0.18 -0.04 1.99 1.97 1avvA1 GLU 197 HG2 -0.05 -0.01 -0.15 -0.04 2.34 2.09 1avvA1 GLU 197 HG3 -0.03 0.01 0.03 -0.04 2.34 2.31 1avvA1 LEU 198 H -0.10 0.28 -0.18 -0.55 8.37 7.82 1avvA1 LEU 198 HA -0.10 0.03 0.38 -0.75 4.35 3.91 1avvA1 LEU 198 HB2 0.14 -0.00 0.03 -0.04 1.64 1.77 1avvA1 LEU 198 HB3 -0.15 0.00 -0.04 -0.04 1.64 1.41 1avvA1 LEU 198 HG -0.09 0.03 -0.07 -0.04 1.64 1.47 1avvA1 LEU 198 HD13 0.18 -0.01 -0.07 -0.04 0.93 0.99 1avvA1 LEU 198 HD23 -0.04 -0.00 -0.06 -0.04 0.89 0.74 1avvA1 HIS 199 H 0.09 0.44 -0.10 -0.55 8.41 8.30 1avvA1 HIS 199 HA 0.00 0.17 0.98 -0.75 4.63 5.03 1avvA1 HIS 199 HB2 -0.41 0.12 0.25 -0.04 3.26 3.18 1avvA1 HIS 199 HB3 -0.52 -0.14 0.16 -0.04 3.20 2.66 1avvA1 HIS 199 HD2 -0.02 -0.05 0.04 -0.04 6.97 6.89 1avvA1 HIS 199 HE1 -0.05 0.07 -0.01 -0.04 7.75 7.72 1avvA1 PRO 200 HA 0.22 0.13 0.51 -0.51 4.44 4.79 1avvA1 PRO 200 HB2 0.08 -0.05 0.00 -0.04 2.28 2.27 1avvA1 PRO 200 HB3 0.07 -0.00 0.10 -0.04 2.02 2.14 1avvA1 PRO 200 HG2 0.01 -0.06 0.05 -0.04 2.03 2.00 1avvA1 PRO 200 HG3 0.01 0.28 -0.01 -0.04 2.03 2.27 1avvA1 PRO 200 HD2 0.03 -0.03 0.16 -0.04 3.68 3.80 1avvA1 PRO 200 HD3 -0.02 0.42 -0.70 -0.04 3.65 3.31 1avvA1 GLU 201 H 0.22 0.09 -0.29 -0.55 8.60 8.08 1avvA1 GLU 201 HA 0.12 0.07 0.33 -0.75 4.29 4.05 1avvA1 GLU 201 HB2 0.37 -0.02 0.04 -0.04 2.09 2.43 1avvA1 GLU 201 HB3 0.09 0.01 0.00 -0.04 1.99 2.04 1avvA1 GLU 201 HG2 0.10 -0.01 0.03 -0.04 2.34 2.42 1avvA1 GLU 201 HG3 0.10 0.00 0.04 -0.04 2.34 2.44 1avvA1 TYR 202 H 0.64 0.18 -0.26 -0.55 8.29 8.30 1avvA1 TYR 202 HA -0.13 0.01 0.31 -0.75 4.56 3.99 1avvA1 TYR 202 HB2 -0.23 0.20 0.03 -0.04 3.06 3.01 1avvA1 TYR 202 HB3 -0.50 -0.04 0.05 -0.04 2.98 2.45 1avvA1 TYR 202 HD2 -0.04 -0.09 0.01 -0.04 7.15 6.99 1avvA1 TYR 202 HE2 0.02 -0.00 0.03 -0.04 6.85 6.85 1avvA1 PHE 203 H 0.29 0.39 -0.69 -0.55 8.34 7.78 1avvA1 PHE 203 HA 0.10 0.21 0.79 -0.75 4.62 4.97 1avvA1 PHE 203 HB2 0.08 0.09 0.06 -0.04 3.15 3.34 1avvA1 PHE 203 HB3 0.10 -0.06 0.05 -0.04 3.06 3.10 1avvA1 PHE 203 HD2 0.12 0.08 -0.02 -0.04 7.28 7.43 1avvA1 PHE 203 HE2 0.11 0.15 -0.14 -0.04 7.38 7.46 1avvA1 PHE 203 HZ 0.06 -0.05 -0.04 -0.04 7.32 7.24