============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. HIS 10 0.900 61.417 95.667 7.570 -99.200 -91.000 PHE 15 1.000 53.901 100.030 10.749 -99.200 -91.000 TYR 35 0.840 39.297 80.846 3.674 -99.200 -91.000 TRP 45 1.040 40.770 82.103 14.726 -99.200 -91.000 TRP6 45 1.020 42.493 80.668 13.958 -99.200 -91.000 HIS 46 0.900 36.038 88.322 17.706 -99.200 -91.000 PHE 47 1.000 41.438 86.254 13.428 -99.200 -91.000 TYR 67 0.840 54.428 96.690 27.709 -99.200 -91.000 PHE 69 1.000 59.383 99.168 22.217 -99.200 -91.000 HIS 78 0.900 43.623 98.734 7.206 -99.200 -91.000 PHE 82 1.000 46.790 88.012 14.531 -99.200 -91.000 TRP 91 1.040 34.406 78.083 18.630 -99.200 -91.000 TRP6 91 1.020 33.956 80.341 18.106 -99.200 -91.000 PHE 105 1.000 31.606 66.945 8.410 -99.200 -91.000 PHE 120 1.000 40.383 61.256 22.411 -99.200 -91.000 PHE 121 1.000 42.653 64.505 19.187 -99.200 -91.000 HIS 124 0.900 45.001 69.925 24.145 -99.200 -91.000 HIS 129 0.900 42.307 70.256 34.514 -99.200 -91.000 TRP 134 1.040 45.308 72.475 21.632 -99.200 -91.000 TRP6 134 1.020 43.005 71.999 21.378 -99.200 -91.000 TYR 139 0.840 51.927 83.746 20.316 -99.200 -91.000 PHE 145 1.000 47.941 89.607 9.391 -99.200 -91.000 PHE 162 1.000 49.375 93.362 23.373 -99.200 -91.000 PHE 171 1.000 38.958 97.411 21.009 -99.200 -91.000 TYR 178 0.840 36.456 85.504 21.412 -99.200 -91.000 HIS 188 0.900 52.681 100.386 1.894 -99.200 -91.000 HIS 189 0.900 59.753 100.756 4.591 -99.200 -91.000 PHE 194 1.000 65.479 101.284 14.543 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1icvD1 ASP 2 HA -0.01 0.05 0.25 -0.75 4.63 4.17 1icvD1 ASP 2 HB2 -0.01 0.04 0.08 -0.04 2.71 2.78 1icvD1 ASP 2 HB3 -0.01 -0.08 0.11 -0.04 2.70 2.68 1icvD1 ILE 3 H -0.01 0.20 0.14 -0.55 8.25 8.04 1icvD1 ILE 3 HA -0.01 0.15 0.56 -0.75 4.18 4.12 1icvD1 ILE 3 HB -0.01 0.02 0.12 -0.04 1.89 1.98 1icvD1 ILE 3 HG12 -0.01 0.02 0.00 -0.04 1.49 1.46 1icvD1 ILE 3 HG13 -0.01 -0.02 -0.02 -0.04 1.21 1.12 1icvD1 ILE 3 HG23 -0.01 0.00 -0.09 -0.04 0.93 0.80 1icvD1 ILE 3 HD13 -0.02 0.02 0.06 -0.04 0.88 0.90 1icvD1 ILE 4 H -0.01 0.17 -0.16 -0.55 8.25 7.70 1icvD1 ILE 4 HA -0.00 0.10 0.42 -0.75 4.18 3.94 1icvD1 ILE 4 HB -0.00 0.06 0.05 -0.04 1.89 1.96 1icvD1 ILE 4 HG12 -0.00 -0.05 0.06 -0.04 1.49 1.45 1icvD1 ILE 4 HG13 -0.00 0.03 0.02 -0.04 1.21 1.21 1icvD1 ILE 4 HG23 -0.00 0.01 -0.11 -0.04 0.93 0.79 1icvD1 ILE 4 HD13 -0.00 0.01 -0.05 -0.04 0.88 0.80 1icvD1 SER 5 H -0.01 0.16 -0.22 -0.55 8.46 7.85 1icvD1 SER 5 HA -0.01 0.03 0.32 -0.75 4.49 4.07 1icvD1 SER 5 HB2 -0.01 0.21 0.12 -0.04 3.95 4.23 1icvD1 SER 5 HB3 -0.01 0.01 -0.00 -0.04 3.93 3.89 1icvD1 VAL 6 H -0.01 0.37 -0.43 -0.55 8.24 7.62 1icvD1 VAL 6 HA -0.01 0.05 0.32 -0.75 4.13 3.73 1icvD1 VAL 6 HB -0.02 0.19 0.15 -0.04 2.12 2.40 1icvD1 VAL 6 HG13 -0.03 0.02 -0.22 -0.04 0.97 0.69 1icvD1 VAL 6 HG23 -0.02 0.06 0.08 -0.04 0.95 1.03 1icvD1 ALA 7 H -0.01 0.40 -0.16 -0.55 8.40 8.08 1icvD1 ALA 7 HA -0.01 0.02 0.44 -0.75 4.34 4.04 1icvD1 ALA 7 HB3 -0.01 -0.01 0.11 -0.04 1.41 1.46 1icvD1 LEU 8 H -0.01 0.49 -0.23 -0.55 8.37 8.08 1icvD1 LEU 8 HA -0.00 0.08 0.61 -0.75 4.35 4.29 1icvD1 LEU 8 HB2 -0.01 0.04 0.07 -0.04 1.64 1.71 1icvD1 LEU 8 HB3 -0.01 -0.06 0.06 -0.04 1.64 1.60 1icvD1 LEU 8 HG -0.00 0.06 -0.06 -0.04 1.64 1.60 1icvD1 LEU 8 HD13 -0.00 -0.04 -0.09 -0.04 0.93 0.75 1icvD1 LEU 8 HD23 -0.00 -0.01 -0.05 -0.04 0.89 0.79 1icvD1 LYS 9 H -0.01 0.33 -0.15 -0.55 8.42 8.04 1icvD1 LYS 9 HA -0.01 0.16 0.91 -0.75 4.32 4.62 1icvD1 LYS 9 HB2 -0.01 0.03 0.03 -0.04 1.87 1.88 1icvD1 LYS 9 HB3 -0.01 -0.07 0.10 -0.04 1.79 1.77 1icvD1 LYS 9 HG2 -0.01 -0.02 -0.12 -0.04 1.46 1.27 1icvD1 LYS 9 HG3 -0.01 0.17 -0.01 -0.04 1.46 1.57 1icvD1 LYS 9 HD2 -0.01 -0.11 -0.03 -0.04 1.69 1.50 1icvD1 LYS 9 HD3 -0.01 -0.00 -0.07 -0.04 1.68 1.56 1icvD1 LYS 9 HE2 -0.02 0.04 0.00 -0.04 2.99 2.98 1icvD1 LYS 9 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1icvD1 ARG 10 H 0.00 0.21 -0.08 -0.55 8.46 8.03 1icvD1 ARG 10 HA 0.03 -0.00 0.46 -0.75 4.34 4.07 1icvD1 ARG 10 HB2 -0.02 0.17 0.17 -0.04 1.90 2.18 1icvD1 ARG 10 HB3 -0.01 0.03 0.03 -0.04 1.80 1.80 1icvD1 ARG 10 HG2 -0.06 -0.11 0.06 -0.04 1.67 1.52 1icvD1 ARG 10 HG3 -0.06 0.01 0.10 -0.04 1.67 1.68 1icvD1 ARG 10 HD2 -0.06 -0.04 -0.15 -0.04 3.22 2.93 1icvD1 ARG 10 HD3 -0.04 -0.02 -0.10 -0.04 3.22 3.01 1icvD1 HIS 11 H -0.07 0.21 0.21 -0.55 8.41 8.22 1icvD1 HIS 11 HA -0.05 0.02 0.38 -0.75 4.63 4.22 1icvD1 HIS 11 HB2 -0.08 -0.01 0.09 -0.04 3.26 3.21 1icvD1 HIS 11 HB3 -0.08 0.29 -0.37 -0.04 3.20 3.00 1icvD1 HIS 11 HD2 -0.18 0.08 -0.40 -0.04 6.97 6.42 1icvD1 HIS 11 HE1 -0.35 -0.08 -0.03 -0.04 7.75 7.25 1icvD1 SER 12 H -0.04 0.13 0.13 -0.55 8.46 8.14 1icvD1 SER 12 HA -0.20 0.21 0.74 -0.75 4.49 4.49 1icvD1 SER 12 HB2 -0.05 -0.04 0.17 -0.04 3.95 3.99 1icvD1 SER 12 HB3 -0.08 0.04 0.03 -0.04 3.93 3.89 1icvD1 THR 13 H -0.32 0.59 0.26 -0.55 8.28 8.27 1icvD1 THR 13 HA -0.36 0.01 0.57 -0.75 4.39 3.85 1icvD1 THR 13 HB -0.63 0.03 -0.14 -0.04 4.32 3.54 1icvD1 THR 13 HG23 -0.79 -0.07 -0.25 -0.04 1.22 0.06 1icvD1 LYS 14 H -0.29 0.04 0.18 -0.55 8.42 7.79 1icvD1 LYS 14 HA -0.18 0.23 0.64 -0.75 4.32 4.26 1icvD1 LYS 14 HB2 -0.61 -0.18 0.14 -0.04 1.87 1.18 1icvD1 LYS 14 HB3 -0.32 0.05 0.10 -0.04 1.79 1.57 1icvD1 LYS 14 HG2 -0.41 0.10 0.02 -0.04 1.46 1.13 1icvD1 LYS 14 HG3 -1.16 -0.04 0.04 -0.04 1.46 0.26 1icvD1 LYS 14 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.62 1icvD1 LYS 14 HD3 -0.14 0.09 -0.17 -0.04 1.68 1.41 1icvD1 LYS 14 HE2 -0.08 0.09 -0.04 -0.04 2.99 2.92 1icvD1 LYS 14 HE3 0.06 -0.03 -0.01 -0.04 2.99 2.97 1icvD1 ALA 15 H -0.28 0.09 -0.05 -0.55 8.40 7.61 1icvD1 ALA 15 HA 0.01 0.20 0.55 -0.75 4.34 4.35 1icvD1 ALA 15 HB3 0.01 0.01 -0.30 -0.04 1.41 1.09 1icvD1 PHE 16 H 0.25 0.24 -0.03 -0.55 8.34 8.25 1icvD1 PHE 16 HA 0.04 0.16 0.95 -0.75 4.62 5.01 1icvD1 PHE 16 HB2 0.00 0.00 -0.40 -0.04 3.15 2.71 1icvD1 PHE 16 HB3 0.01 0.12 -0.27 -0.04 3.06 2.89 1icvD1 PHE 16 HD2 -0.02 -0.07 -0.31 -0.04 7.28 6.84 1icvD1 PHE 16 HE2 -0.06 0.06 -0.36 -0.04 7.38 6.97 1icvD1 PHE 16 HZ -0.07 0.11 -0.28 -0.04 7.32 7.05 1icvD1 ASP 17 H 0.17 0.84 0.19 -0.55 8.40 9.05 1icvD1 ASP 17 HA 0.06 0.01 0.69 -0.75 4.63 4.64 1icvD1 ASP 17 HB2 0.01 0.04 -0.06 -0.04 2.71 2.66 1icvD1 ASP 17 HB3 0.06 0.08 0.19 -0.04 2.70 3.00 1icvD1 ALA 18 H 0.06 0.15 0.12 -0.55 8.40 8.19 1icvD1 ALA 18 HA 0.04 0.52 0.39 -0.75 4.34 4.54 1icvD1 ALA 18 HB3 0.03 -0.02 0.10 -0.04 1.41 1.48 1icvD1 SER 19 H 0.03 -0.06 -0.55 -0.55 8.46 7.35 1icvD1 SER 19 HA 0.02 0.20 0.74 -0.75 4.49 4.69 1icvD1 SER 19 HB2 0.01 0.00 0.08 -0.04 3.95 4.00 1icvD1 SER 19 HB3 0.01 -0.04 -0.00 -0.04 3.93 3.85 1icvD1 LYS 20 H 0.06 0.39 -0.12 -0.55 8.42 8.19 1icvD1 LYS 20 HA 0.03 0.10 0.85 -0.75 4.32 4.54 1icvD1 LYS 20 HB2 0.12 0.08 0.26 -0.04 1.87 2.28 1icvD1 LYS 20 HB3 0.12 0.02 0.03 -0.04 1.79 1.92 1icvD1 LYS 20 HG2 -0.08 0.04 -0.00 -0.04 1.46 1.37 1icvD1 LYS 20 HG3 -0.02 -0.11 -0.05 -0.04 1.46 1.23 1icvD1 LYS 20 HD2 -0.04 0.01 0.01 -0.04 1.69 1.63 1icvD1 LYS 20 HD3 -0.34 0.03 0.01 -0.04 1.68 1.34 1icvD1 LYS 20 HE2 -0.15 0.00 -0.00 -0.04 2.99 2.80 1icvD1 LYS 20 HE3 -0.09 -0.06 -0.01 -0.04 2.99 2.79 1icvD1 LYS 21 H 0.06 0.17 0.13 -0.55 8.42 8.22 1icvD1 LYS 21 HA 0.10 0.18 0.97 -0.75 4.32 4.82 1icvD1 LYS 21 HB2 0.05 -0.03 0.02 -0.04 1.87 1.87 1icvD1 LYS 21 HB3 0.08 0.02 0.11 -0.04 1.79 1.96 1icvD1 LYS 21 HG2 0.03 0.12 -0.29 -0.04 1.46 1.28 1icvD1 LYS 21 HG3 0.03 0.02 -0.24 -0.04 1.46 1.24 1icvD1 LYS 21 HD2 0.01 -0.08 0.00 -0.04 1.69 1.59 1icvD1 LYS 21 HD3 -0.00 0.05 0.04 -0.04 1.68 1.72 1icvD1 LYS 21 HE2 0.00 -0.03 0.00 -0.04 2.99 2.92 1icvD1 LYS 21 HE3 -0.02 -0.09 0.03 -0.04 2.99 2.88 1icvD1 LEU 22 H 0.15 0.14 0.14 -0.55 8.37 8.25 1icvD1 LEU 22 HA 0.04 0.08 0.55 -0.75 4.35 4.27 1icvD1 LEU 22 HB2 -0.11 0.02 0.08 -0.04 1.64 1.59 1icvD1 LEU 22 HB3 -0.19 0.01 -0.11 -0.04 1.64 1.31 1icvD1 LEU 22 HG -0.13 -0.01 -0.05 -0.04 1.64 1.42 1icvD1 LEU 22 HD13 -0.06 0.02 -0.08 -0.04 0.93 0.76 1icvD1 LEU 22 HD23 -0.45 0.00 -0.19 -0.04 0.89 0.21 1icvD1 THR 23 H 0.01 0.10 0.19 -0.55 8.28 8.03 1icvD1 THR 23 HA 0.02 0.21 0.53 -0.75 4.39 4.40 1icvD1 THR 23 HB -0.00 0.01 0.15 -0.04 4.32 4.45 1icvD1 THR 23 HG23 0.01 0.05 0.09 -0.04 1.22 1.33 1icvD1 PRO 24 HA 0.00 0.11 0.39 -0.51 4.44 4.43 1icvD1 PRO 24 HB2 -0.00 0.01 0.06 -0.04 2.28 2.31 1icvD1 PRO 24 HB3 0.00 0.06 0.09 -0.04 2.02 2.13 1icvD1 PRO 24 HG2 0.01 0.06 0.09 -0.04 2.03 2.14 1icvD1 PRO 24 HG3 0.02 0.09 0.08 -0.04 2.03 2.18 1icvD1 PRO 24 HD2 0.00 0.08 0.23 -0.04 3.68 3.95 1icvD1 PRO 24 HD3 0.01 0.22 0.23 -0.04 3.65 4.07 1icvD1 GLU 25 H -0.02 0.10 -0.30 -0.55 8.60 7.83 1icvD1 GLU 25 HA -0.03 0.11 0.42 -0.75 4.29 4.05 1icvD1 GLU 25 HB2 -0.02 0.03 0.07 -0.04 2.09 2.13 1icvD1 GLU 25 HB3 -0.02 -0.05 0.08 -0.04 1.99 1.96 1icvD1 GLU 25 HG2 -0.02 0.04 -0.03 -0.04 2.34 2.29 1icvD1 GLU 25 HG3 -0.03 0.03 -0.27 -0.04 2.34 2.03 1icvD1 GLN 26 H -0.04 0.07 -0.13 -0.55 8.47 7.83 1icvD1 GLN 26 HA -0.07 0.09 0.42 -0.75 4.36 4.05 1icvD1 GLN 26 HB2 -0.08 -0.02 0.13 -0.04 2.15 2.14 1icvD1 GLN 26 HB3 -0.10 0.07 0.02 -0.04 2.02 1.98 1icvD1 GLN 26 HG2 -0.04 0.10 0.05 -0.04 2.40 2.47 1icvD1 GLN 26 HG3 -0.02 -0.13 0.10 -0.04 2.39 2.30 1icvD1 GLN 26 HE21 0.06 0.08 -0.01 -0.04 6.97 7.06 1icvD1 GLN 26 HE22 -0.01 0.12 0.02 -0.04 7.69 7.78 1icvD1 ALA 27 H -0.10 0.55 -0.28 -0.55 8.40 8.02 1icvD1 ALA 27 HA -0.31 0.03 0.30 -0.75 4.34 3.61 1icvD1 ALA 27 HB3 -0.10 0.03 -0.03 -0.04 1.41 1.26 1icvD1 GLU 28 H -0.06 0.42 -0.32 -0.55 8.60 8.10 1icvD1 GLU 28 HA -0.04 0.03 0.44 -0.75 4.29 3.96 1icvD1 GLU 28 HB2 -0.03 0.11 0.16 -0.04 2.09 2.29 1icvD1 GLU 28 HB3 -0.03 0.08 0.14 -0.04 1.99 2.13 1icvD1 GLU 28 HG2 -0.02 -0.03 -0.00 -0.04 2.34 2.25 1icvD1 GLU 28 HG3 -0.02 -0.02 -0.07 -0.04 2.34 2.19 1icvD1 GLN 29 H -0.06 0.58 -0.08 -0.55 8.47 8.37 1icvD1 GLN 29 HA -0.05 -0.01 0.36 -0.75 4.36 3.92 1icvD1 GLN 29 HB2 -0.07 0.08 0.18 -0.04 2.15 2.30 1icvD1 GLN 29 HB3 -0.06 -0.02 -0.02 -0.04 2.02 1.88 1icvD1 GLN 29 HG2 -0.05 -0.04 0.02 -0.04 2.40 2.28 1icvD1 GLN 29 HG3 -0.05 0.23 0.06 -0.04 2.39 2.59 1icvD1 GLN 29 HE21 -0.04 0.01 -0.04 -0.04 6.97 6.86 1icvD1 GLN 29 HE22 -0.04 -0.02 -0.03 -0.04 7.69 7.56 1icvD1 ILE 30 H -0.08 0.57 -0.16 -0.55 8.25 8.03 1icvD1 ILE 30 HA 0.01 0.04 0.40 -0.75 4.18 3.87 1icvD1 ILE 30 HB 0.30 -0.03 -0.00 -0.04 1.89 2.11 1icvD1 ILE 30 HG12 -0.11 0.14 0.08 -0.04 1.49 1.57 1icvD1 ILE 30 HG13 -0.04 0.02 -0.22 -0.04 1.21 0.92 1icvD1 ILE 30 HG23 -0.12 0.06 -0.02 -0.04 0.93 0.81 1icvD1 ILE 30 HD13 -0.05 -0.02 -0.10 -0.04 0.88 0.66 1icvD1 LYS 31 H -0.06 0.39 -0.36 -0.55 8.42 7.83 1icvD1 LYS 31 HA -0.20 0.00 0.41 -0.75 4.32 3.78 1icvD1 LYS 31 HB2 -0.06 0.21 0.17 -0.04 1.87 2.16 1icvD1 LYS 31 HB3 -0.09 -0.06 0.01 -0.04 1.79 1.62 1icvD1 LYS 31 HG2 -0.12 -0.08 -0.01 -0.04 1.46 1.21 1icvD1 LYS 31 HG3 -0.07 0.25 0.07 -0.04 1.46 1.67 1icvD1 LYS 31 HD2 -0.06 -0.02 -0.01 -0.04 1.69 1.56 1icvD1 LYS 31 HD3 -0.04 -0.05 -0.03 -0.04 1.68 1.51 1icvD1 LYS 31 HE2 -0.03 0.03 -0.15 -0.04 2.99 2.80 1icvD1 LYS 31 HE3 -0.03 0.03 0.03 -0.04 2.99 2.98 1icvD1 THR 32 H -0.03 0.42 -0.19 -0.55 8.28 7.93 1icvD1 THR 32 HA 0.09 0.01 0.39 -0.75 4.39 4.13 1icvD1 THR 32 HB -0.02 0.17 0.13 -0.04 4.32 4.55 1icvD1 THR 32 HG23 -0.03 -0.01 -0.10 -0.04 1.22 1.03 1icvD1 LEU 33 H -0.01 0.41 -0.25 -0.55 8.37 7.98 1icvD1 LEU 33 HA 0.03 0.00 0.27 -0.75 4.35 3.90 1icvD1 LEU 33 HB2 0.05 0.07 0.18 -0.04 1.64 1.90 1icvD1 LEU 33 HB3 0.23 0.01 -0.07 -0.04 1.64 1.76 1icvD1 LEU 33 HG 0.01 0.00 -0.05 -0.04 1.64 1.55 1icvD1 LEU 33 HD13 -0.01 -0.00 -0.05 -0.04 0.93 0.82 1icvD1 LEU 33 HD23 -0.12 -0.00 -0.15 -0.04 0.89 0.57 1icvD1 LEU 34 H -0.20 0.43 -0.24 -0.55 8.37 7.82 1icvD1 LEU 34 HA -0.65 -0.01 0.32 -0.75 4.35 3.25 1icvD1 LEU 34 HB2 -0.62 0.11 0.16 -0.04 1.64 1.25 1icvD1 LEU 34 HB3 -1.63 -0.01 -0.10 -0.04 1.64 -0.14 1icvD1 LEU 34 HG -2.13 -0.05 -0.08 -0.04 1.64 -0.67 1icvD1 LEU 34 HD13 -1.09 0.01 -0.08 -0.04 0.93 -0.27 1icvD1 LEU 34 HD23 -0.67 -0.01 -0.13 -0.04 0.89 0.05 1icvD1 GLN 35 H -0.22 0.42 -0.20 -0.55 8.47 7.93 1icvD1 GLN 35 HA -0.02 0.04 0.45 -0.75 4.36 4.07 1icvD1 GLN 35 HB2 -0.04 -0.07 0.07 -0.04 2.15 2.06 1icvD1 GLN 35 HB3 0.00 0.08 0.16 -0.04 2.02 2.22 1icvD1 GLN 35 HG2 -0.57 0.05 -0.37 -0.04 2.40 1.47 1icvD1 GLN 35 HG3 -0.14 -0.02 -0.04 -0.04 2.39 2.16 1icvD1 GLN 35 HE21 -0.00 -0.05 -0.03 -0.04 6.97 6.84 1icvD1 GLN 35 HE22 -0.08 0.02 -0.03 -0.04 7.69 7.55 1icvD1 TYR 36 H 0.15 0.62 -0.07 -0.55 8.29 8.44 1icvD1 TYR 36 HA 0.08 0.16 0.67 -0.75 4.56 4.72 1icvD1 TYR 36 HB2 -0.01 0.09 0.04 -0.04 3.06 3.15 1icvD1 TYR 36 HB3 0.02 -0.08 0.10 -0.04 2.98 2.99 1icvD1 TYR 36 HD2 0.01 0.07 0.02 -0.04 7.15 7.21 1icvD1 TYR 36 HE2 0.00 -0.04 -0.03 -0.04 6.85 6.74 1icvD1 SER 37 H 0.01 0.24 -0.54 -0.55 8.46 7.63 1icvD1 SER 37 HA 0.11 -0.02 0.40 -0.75 4.49 4.22 1icvD1 SER 37 HB2 -0.08 0.03 0.10 -0.04 3.95 3.96 1icvD1 SER 37 HB3 -0.20 0.05 0.03 -0.04 3.93 3.76 1icvD1 PRO 38 HA 0.17 0.13 0.57 -0.51 4.44 4.80 1icvD1 PRO 38 HB2 0.10 -0.06 0.04 -0.04 2.28 2.31 1icvD1 PRO 38 HB3 0.11 0.05 0.09 -0.04 2.02 2.22 1icvD1 PRO 38 HG2 0.12 -0.02 -0.04 -0.04 2.03 2.05 1icvD1 PRO 38 HG3 0.09 0.00 0.04 -0.04 2.03 2.12 1icvD1 PRO 38 HD2 0.12 0.06 0.19 -0.04 3.68 4.02 1icvD1 PRO 38 HD3 0.11 0.17 0.19 -0.04 3.65 4.08 1icvD1 SER 39 H 0.08 0.25 0.19 -0.55 8.46 8.43 1icvD1 SER 39 HA 0.06 0.11 0.46 -0.75 4.49 4.36 1icvD1 SER 39 HB2 -0.31 -0.03 0.05 -0.04 3.95 3.63 1icvD1 SER 39 HB3 -0.07 0.28 -0.19 -0.04 3.93 3.91 1icvD1 SER 40 H -0.12 0.19 0.13 -0.55 8.46 8.11 1icvD1 SER 40 HA 0.04 0.03 0.46 -0.75 4.49 4.26 1icvD1 SER 40 HB2 0.03 0.04 0.16 -0.04 3.95 4.14 1icvD1 SER 40 HB3 -0.14 0.04 0.10 -0.04 3.93 3.89 1icvD1 THR 41 H 0.06 0.14 0.23 -0.55 8.28 8.16 1icvD1 THR 41 HA 0.10 0.03 0.35 -0.75 4.39 4.11 1icvD1 THR 41 HB 0.20 -0.00 0.19 -0.04 4.32 4.67 1icvD1 THR 41 HG23 0.29 -0.01 -0.06 -0.04 1.22 1.40 1icvD1 ASN 42 H 0.01 0.45 -0.51 -0.55 8.53 7.94 1icvD1 ASN 42 HA -0.03 0.01 0.21 -0.75 4.76 4.19 1icvD1 ASN 42 HB2 0.03 -0.07 -0.09 -0.04 2.88 2.70 1icvD1 ASN 42 HB3 0.02 0.12 -0.03 -0.04 2.79 2.86 1icvD1 ASN 42 HD21 -0.02 0.02 -0.00 -0.04 7.03 6.99 1icvD1 ASN 42 HD22 -0.01 -0.04 -0.02 -0.04 7.74 7.64 1icvD1 SER 43 H -0.10 0.46 -0.47 -0.55 8.46 7.80 1icvD1 SER 43 HA 0.02 0.07 0.25 -0.75 4.49 4.07 1icvD1 SER 43 HB2 -0.30 0.02 0.00 -0.04 3.95 3.63 1icvD1 SER 43 HB3 -0.13 -0.02 -0.09 -0.04 3.93 3.65 1icvD1 GLN 44 H -0.47 -0.04 -0.47 -0.55 8.47 6.95 1icvD1 GLN 44 HA -2.06 0.01 0.14 -0.75 4.36 1.70 1icvD1 GLN 44 HB2 -0.08 0.08 -0.12 -0.04 2.15 1.99 1icvD1 GLN 44 HB3 -0.14 -0.01 0.11 -0.04 2.02 1.94 1icvD1 GLN 44 HG2 0.14 0.11 -0.07 -0.04 2.40 2.54 1icvD1 GLN 44 HG3 -0.14 -0.03 -0.32 -0.04 2.39 1.86 1icvD1 GLN 44 HE21 -0.06 -0.12 -0.01 -0.04 6.97 6.74 1icvD1 GLN 44 HE22 -0.06 0.57 0.06 -0.04 7.69 8.23 1icvD1 PRO 45 HA -0.50 0.15 0.44 -0.51 4.44 4.02 1icvD1 PRO 45 HB2 -0.34 0.00 0.16 -0.04 2.28 2.06 1icvD1 PRO 45 HB3 -0.39 0.04 -0.03 -0.04 2.02 1.60 1icvD1 PRO 45 HG2 -0.34 -0.01 -0.06 -0.04 2.03 1.58 1icvD1 PRO 45 HG3 -0.54 0.00 -0.06 -0.04 2.03 1.39 1icvD1 PRO 45 HD2 -1.16 0.07 -0.12 -0.04 3.68 2.43 1icvD1 PRO 45 HD3 -0.59 -0.04 -0.29 -0.04 3.65 2.68 1icvD1 TRP 46 H -0.27 0.66 0.00 -0.55 7.97 7.80 1icvD1 TRP 46 HA -0.08 0.16 0.87 -0.75 4.62 4.81 1icvD1 TRP 46 HB2 -0.54 -0.04 0.05 -0.04 3.23 2.67 1icvD1 TRP 46 HB3 -0.11 -0.03 -0.16 -0.04 3.23 2.89 1icvD1 TRP 46 HD1 -0.25 -0.02 -0.27 -0.04 7.22 6.64 1icvD1 TRP 46 HE1 0.19 0.04 -0.04 -0.04 10.20 10.36 1icvD1 TRP 46 HE3 0.05 -0.08 -0.35 -0.04 7.59 7.18 1icvD1 TRP 46 HZ2 0.10 0.19 -0.07 -0.04 7.44 7.62 1icvD1 TRP 46 HZ3 0.06 0.11 -0.19 -0.04 7.13 7.07 1icvD1 TRP 46 HH2 0.07 0.19 -0.44 -0.04 7.19 6.97 1icvD1 HIS 47 H -0.19 0.55 0.25 -0.55 8.41 8.47 1icvD1 HIS 47 HA -0.43 0.14 0.64 -0.75 4.63 4.23 1icvD1 HIS 47 HB2 -1.53 0.07 -0.27 -0.04 3.26 1.49 1icvD1 HIS 47 HB3 -0.78 -0.10 -0.12 -0.04 3.20 2.16 1icvD1 HIS 47 HD2 -0.34 -0.08 -0.34 -0.04 6.97 6.16 1icvD1 HIS 47 HE1 -0.07 -0.03 0.00 -0.04 7.75 7.62 1icvD1 PHE 48 H -0.78 0.22 0.13 -0.55 8.34 7.35 1icvD1 PHE 48 HA -0.43 0.36 1.10 -0.75 4.62 4.90 1icvD1 PHE 48 HB2 -0.45 -0.03 -0.00 -0.04 3.15 2.63 1icvD1 PHE 48 HB3 -0.64 -0.00 -0.06 -0.04 3.06 2.31 1icvD1 PHE 48 HD2 -0.71 -0.01 -0.08 -0.04 7.28 6.44 1icvD1 PHE 48 HE2 -0.49 0.03 -0.15 -0.04 7.38 6.73 1icvD1 PHE 48 HZ -2.24 0.14 -0.11 -0.04 7.32 5.07 1icvD1 ILE 49 H -0.25 0.52 0.24 -0.55 8.25 8.21 1icvD1 ILE 49 HA -0.19 0.18 0.92 -0.75 4.18 4.33 1icvD1 ILE 49 HB -0.28 0.05 -0.08 -0.04 1.89 1.55 1icvD1 ILE 49 HG12 -0.30 0.03 -0.03 -0.04 1.49 1.15 1icvD1 ILE 49 HG13 -1.03 0.01 -0.07 -0.04 1.21 0.08 1icvD1 ILE 49 HG23 -0.39 0.01 0.10 -0.04 0.93 0.61 1icvD1 ILE 49 HD13 -0.37 -0.01 -0.48 -0.04 0.88 -0.02 1icvD1 VAL 50 H -0.15 0.22 0.04 -0.55 8.24 7.80 1icvD1 VAL 50 HA -0.16 0.21 0.88 -0.75 4.13 4.31 1icvD1 VAL 50 HB -0.08 -0.02 0.10 -0.04 2.12 2.08 1icvD1 VAL 50 HG13 0.02 -0.00 -0.25 -0.04 0.97 0.69 1icvD1 VAL 50 HG23 -0.20 0.01 -0.17 -0.04 0.95 0.54 1icvD1 ALA 51 H -0.12 0.92 0.29 -0.55 8.40 8.93 1icvD1 ALA 51 HA -0.08 0.03 0.84 -0.75 4.34 4.38 1icvD1 ALA 51 HB3 -0.07 -0.00 -0.08 -0.04 1.41 1.21 1icvD1 SER 52 H -0.12 -0.04 0.23 -0.55 8.46 7.99 1icvD1 SER 52 HA -0.40 0.46 1.06 -0.75 4.49 4.87 1icvD1 SER 52 HB2 -0.59 0.04 0.10 -0.04 3.95 3.46 1icvD1 SER 52 HB3 -0.75 0.00 -0.11 -0.04 3.93 3.03 1icvD1 THR 53 H -0.09 -0.10 0.21 -0.55 8.28 7.76 1icvD1 THR 53 HA -0.07 0.27 0.82 -0.75 4.39 4.66 1icvD1 THR 53 HB -0.03 0.01 0.15 -0.04 4.32 4.40 1icvD1 THR 53 HG23 -0.04 0.04 0.06 -0.04 1.22 1.24 1icvD1 GLU 54 H -0.04 0.20 0.19 -0.55 8.60 8.40 1icvD1 GLU 54 HA -0.04 0.23 0.36 -0.75 4.29 4.09 1icvD1 GLU 54 HB2 -0.02 -0.09 0.14 -0.04 2.09 2.08 1icvD1 GLU 54 HB3 -0.02 0.05 0.03 -0.04 1.99 2.01 1icvD1 GLU 54 HG2 -0.03 -0.03 0.14 -0.04 2.34 2.38 1icvD1 GLU 54 HG3 -0.02 0.01 0.06 -0.04 2.34 2.35 1icvD1 GLU 55 H -0.02 0.08 -0.10 -0.55 8.60 8.01 1icvD1 GLU 55 HA -0.01 0.12 0.42 -0.75 4.29 4.06 1icvD1 GLU 55 HB2 -0.01 0.06 -0.02 -0.04 2.09 2.08 1icvD1 GLU 55 HB3 -0.01 0.04 0.08 -0.04 1.99 2.06 1icvD1 GLU 55 HG2 -0.01 -0.12 0.02 -0.04 2.34 2.18 1icvD1 GLU 55 HG3 -0.01 0.08 0.01 -0.04 2.34 2.38 1icvD1 GLY 56 H -0.01 0.02 -0.35 -0.55 8.43 7.55 1icvD1 GLY 56 HA2 0.07 0.09 0.41 -0.51 4.01 4.07 1icvD1 GLY 56 HA3 0.03 -0.03 0.31 -0.51 4.01 3.80 1icvD1 LYS 57 H -0.02 0.64 -0.10 -0.55 8.42 8.38 1icvD1 LYS 57 HA -0.01 0.01 0.42 -0.75 4.32 3.98 1icvD1 LYS 57 HB2 -0.04 0.08 0.02 -0.04 1.87 1.89 1icvD1 LYS 57 HB3 -0.05 0.07 -0.05 -0.04 1.79 1.72 1icvD1 LYS 57 HG2 -0.09 -0.07 -0.15 -0.04 1.46 1.10 1icvD1 LYS 57 HG3 -0.09 -0.14 -0.32 -0.04 1.46 0.88 1icvD1 LYS 57 HD2 -0.11 0.05 -0.22 -0.04 1.69 1.37 1icvD1 LYS 57 HD3 -0.14 0.08 -0.31 -0.04 1.68 1.26 1icvD1 LYS 57 HE2 -0.10 -0.16 -0.57 -0.04 2.99 2.11 1icvD1 LYS 57 HE3 -0.07 -0.09 -0.19 -0.04 2.99 2.61 1icvD1 ALA 58 H -0.00 0.42 -0.31 -0.55 8.40 7.96 1icvD1 ALA 58 HA 0.00 0.05 0.39 -0.75 4.34 4.03 1icvD1 ALA 58 HB3 -0.00 0.03 0.08 -0.04 1.41 1.48 1icvD1 ARG 59 H 0.02 0.36 -0.32 -0.55 8.46 7.97 1icvD1 ARG 59 HA -0.04 0.01 0.39 -0.75 4.34 3.95 1icvD1 ARG 59 HB2 0.09 0.20 0.17 -0.04 1.90 2.32 1icvD1 ARG 59 HB3 -0.29 -0.03 -0.02 -0.04 1.80 1.43 1icvD1 ARG 59 HG2 -0.12 -0.05 0.03 -0.04 1.67 1.49 1icvD1 ARG 59 HG3 -0.04 0.22 0.10 -0.04 1.67 1.91 1icvD1 ARG 59 HD2 -0.09 -0.06 -0.03 -0.04 3.22 3.00 1icvD1 ARG 59 HD3 -0.03 -0.05 -0.01 -0.04 3.22 3.09 1icvD1 VAL 60 H 0.12 0.39 -0.16 -0.55 8.24 8.04 1icvD1 VAL 60 HA 0.22 0.00 0.38 -0.75 4.13 3.98 1icvD1 VAL 60 HB 0.00 0.12 0.09 -0.04 2.12 2.28 1icvD1 VAL 60 HG13 -0.09 -0.02 -0.23 -0.04 0.97 0.59 1icvD1 VAL 60 HG23 0.02 0.03 -0.03 -0.04 0.95 0.93 1icvD1 ALA 61 H 0.02 0.87 -0.12 -0.55 8.40 8.63 1icvD1 ALA 61 HA 0.02 0.01 0.28 -0.75 4.34 3.89 1icvD1 ALA 61 HB3 0.01 0.03 0.08 -0.04 1.41 1.50 1icvD1 LYS 62 H 0.04 0.43 -0.70 -0.55 8.42 7.64 1icvD1 LYS 62 HA 0.05 -0.02 0.39 -0.75 4.32 3.98 1icvD1 LYS 62 HB2 0.03 0.36 0.10 -0.04 1.87 2.32 1icvD1 LYS 62 HB3 0.04 -0.13 -0.05 -0.04 1.79 1.61 1icvD1 LYS 62 HG2 0.02 -0.09 0.05 -0.04 1.46 1.39 1icvD1 LYS 62 HG3 0.00 0.19 0.07 -0.04 1.46 1.69 1icvD1 LYS 62 HD2 -0.04 0.08 0.05 -0.04 1.69 1.74 1icvD1 LYS 62 HD3 -0.00 -0.08 0.01 -0.04 1.68 1.56 1icvD1 LYS 62 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.88 1icvD1 LYS 62 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.91 1icvD1 SER 63 H 0.09 0.69 -0.29 -0.55 8.46 8.41 1icvD1 SER 63 HA 0.16 -0.04 0.42 -0.75 4.49 4.28 1icvD1 SER 63 HB2 0.35 -0.07 0.08 -0.04 3.95 4.27 1icvD1 SER 63 HB3 0.18 -0.02 0.09 -0.04 3.93 4.13 1icvD1 ALA 64 H 0.12 0.66 -0.51 -0.55 8.40 8.13 1icvD1 ALA 64 HA 0.32 0.03 0.88 -0.75 4.34 4.82 1icvD1 ALA 64 HB3 0.16 0.09 -0.11 -0.04 1.41 1.51 1icvD1 ALA 65 H 0.11 0.37 -0.04 -0.55 8.40 8.29 1icvD1 ALA 65 HA 0.09 0.05 0.39 -0.75 4.34 4.11 1icvD1 ALA 65 HB3 0.06 0.03 0.11 -0.04 1.41 1.56 1icvD1 GLY 66 H 0.13 0.06 -0.49 -0.55 8.43 7.58 1icvD1 GLY 66 HA2 0.04 0.12 0.36 -0.51 4.01 4.02 1icvD1 GLY 66 HA3 0.06 -0.05 0.30 -0.51 4.01 3.82 1icvD1 ASN 67 H -0.08 0.13 0.03 -0.55 8.53 8.06 1icvD1 ASN 67 HA -0.10 0.24 0.88 -0.75 4.76 5.03 1icvD1 ASN 67 HB2 -0.35 0.03 0.21 -0.04 2.88 2.73 1icvD1 ASN 67 HB3 -0.15 0.05 0.07 -0.04 2.79 2.72 1icvD1 ASN 67 HD21 -0.21 -0.01 -0.02 -0.04 7.03 6.76 1icvD1 ASN 67 HD22 -0.72 0.04 -0.03 -0.04 7.74 6.99 1icvD1 TYR 68 H 0.12 0.25 -0.43 -0.55 8.29 7.68 1icvD1 TYR 68 HA 0.23 0.17 0.74 -0.75 4.56 4.94 1icvD1 TYR 68 HB2 0.17 -0.04 0.07 -0.04 3.06 3.22 1icvD1 TYR 68 HB3 0.25 0.25 0.11 -0.04 2.98 3.55 1icvD1 TYR 68 HD2 0.15 0.01 -0.05 -0.04 7.15 7.22 1icvD1 TYR 68 HE2 0.03 -0.01 -0.10 -0.04 6.85 6.73 1icvD1 VAL 69 H 0.14 0.16 -0.20 -0.55 8.24 7.79 1icvD1 VAL 69 HA 0.15 0.19 0.37 -0.75 4.13 4.09 1icvD1 VAL 69 HB 0.11 -0.03 0.03 -0.04 2.12 2.18 1icvD1 VAL 69 HG13 0.07 0.03 0.06 -0.04 0.97 1.09 1icvD1 VAL 69 HG23 0.10 -0.01 -0.02 -0.04 0.95 0.98 1icvD1 PHE 70 H 0.46 0.11 -0.34 -0.55 8.34 8.02 1icvD1 PHE 70 HA 0.08 0.06 0.37 -0.75 4.62 4.38 1icvD1 PHE 70 HB2 0.09 0.02 0.12 -0.04 3.15 3.34 1icvD1 PHE 70 HB3 0.08 -0.04 0.06 -0.04 3.06 3.12 1icvD1 PHE 70 HD2 0.14 -0.06 -0.09 -0.04 7.28 7.23 1icvD1 PHE 70 HE2 0.16 0.00 -0.00 -0.04 7.38 7.49 1icvD1 PHE 70 HZ 0.11 -0.02 0.00 -0.04 7.32 7.38 1icvD1 ASN 71 H 0.20 0.53 -0.59 -0.55 8.53 8.13 1icvD1 ASN 71 HA -0.30 0.15 0.87 -0.75 4.76 4.72 1icvD1 ASN 71 HB2 0.15 0.23 0.14 -0.04 2.88 3.36 1icvD1 ASN 71 HB3 -0.02 -0.03 0.04 -0.04 2.79 2.73 1icvD1 ASN 71 HD21 0.24 -0.15 0.09 -0.04 7.03 7.17 1icvD1 ASN 71 HD22 0.28 0.43 0.20 -0.04 7.74 8.61 1icvD1 GLU 72 H 0.09 0.37 -0.00 -0.55 8.60 8.52 1icvD1 GLU 72 HA 0.04 0.06 0.39 -0.75 4.29 4.02 1icvD1 GLU 72 HB2 0.09 -0.01 -0.04 -0.04 2.09 2.09 1icvD1 GLU 72 HB3 0.07 0.04 0.16 -0.04 1.99 2.22 1icvD1 GLU 72 HG2 0.04 0.03 -0.25 -0.04 2.34 2.11 1icvD1 GLU 72 HG3 0.05 0.01 -0.03 -0.04 2.34 2.33 1icvD1 ARG 73 H 0.05 0.18 -0.09 -0.55 8.46 8.04 1icvD1 ARG 73 HA 0.04 0.02 0.30 -0.75 4.34 3.94 1icvD1 ARG 73 HB2 0.05 0.04 0.03 -0.04 1.90 1.98 1icvD1 ARG 73 HB3 0.07 -0.00 -0.13 -0.04 1.80 1.69 1icvD1 ARG 73 HG2 0.06 -0.00 0.02 -0.04 1.67 1.70 1icvD1 ARG 73 HG3 0.06 -0.01 -0.00 -0.04 1.67 1.68 1icvD1 ARG 73 HD2 0.05 -0.04 -0.02 -0.04 3.22 3.18 1icvD1 ARG 73 HD3 0.05 0.00 -0.01 -0.04 3.22 3.22 1icvD1 LYS 74 H 0.02 0.11 -0.52 -0.55 8.42 7.48 1icvD1 LYS 74 HA 0.23 -0.12 0.07 -0.75 4.32 3.75 1icvD1 LYS 74 HB2 -0.01 0.26 0.03 -0.04 1.87 2.11 1icvD1 LYS 74 HB3 0.16 -0.02 -0.00 -0.04 1.79 1.89 1icvD1 LYS 74 HG2 0.15 -0.07 -0.22 -0.04 1.46 1.28 1icvD1 LYS 74 HG3 0.01 -0.05 -0.02 -0.04 1.46 1.36 1icvD1 LYS 74 HD2 -0.13 -0.02 0.07 -0.04 1.69 1.57 1icvD1 LYS 74 HD3 -0.03 0.07 0.02 -0.04 1.68 1.69 1icvD1 LYS 74 HE2 -0.12 -0.02 0.16 -0.04 2.99 2.96 1icvD1 LYS 74 HE3 -0.21 0.14 0.18 -0.04 2.99 3.06 1icvD1 LEU 76 HA -0.04 -0.12 0.22 -0.75 4.35 3.65 1icvD1 LEU 76 HB2 0.01 0.02 0.02 -0.04 1.64 1.65 1icvD1 LEU 76 HB3 -0.00 -0.09 -0.08 -0.04 1.64 1.43 1icvD1 LEU 76 HG 0.00 0.13 -0.01 -0.04 1.64 1.73 1icvD1 LEU 76 HD13 0.02 -0.04 -0.10 -0.04 0.93 0.77 1icvD1 LEU 76 HD23 -0.00 -0.03 -0.09 -0.04 0.89 0.73 1icvD1 ASP 77 H -0.02 0.69 -0.53 -0.55 8.40 8.00 1icvD1 ASP 77 HA -0.00 0.07 0.58 -0.75 4.63 4.52 1icvD1 ASP 77 HB2 0.13 -0.03 -0.11 -0.04 2.71 2.66 1icvD1 ASP 77 HB3 0.10 -0.14 -0.12 -0.04 2.70 2.49 1icvD1 ALA 78 H -0.26 0.41 0.05 -0.55 8.40 8.05 1icvD1 ALA 78 HA -0.38 -0.08 0.34 -0.75 4.34 3.47 1icvD1 ALA 78 HB3 -0.94 0.02 -0.12 -0.04 1.41 0.32 1icvD1 SER 79 H -0.08 0.04 0.21 -0.55 8.46 8.09 1icvD1 SER 79 HA -0.02 0.09 0.44 -0.75 4.49 4.25 1icvD1 SER 79 HB2 0.09 0.18 0.37 -0.04 3.95 4.55 1icvD1 SER 79 HB3 0.10 0.09 0.38 -0.04 3.93 4.47 1icvD1 HIS 80 H 0.03 0.60 0.21 -0.55 8.41 8.70 1icvD1 HIS 80 HA -0.09 0.36 1.01 -0.75 4.63 5.16 1icvD1 HIS 80 HB2 -0.06 -0.02 0.06 -0.04 3.26 3.21 1icvD1 HIS 80 HB3 -0.07 -0.03 -0.11 -0.04 3.20 2.94 1icvD1 HIS 80 HD2 -0.06 -0.02 -0.15 -0.04 6.97 6.70 1icvD1 HIS 80 HE1 -0.02 0.01 -0.04 -0.04 7.75 7.65 1icvD1 VAL 81 H -0.09 0.75 0.26 -0.55 8.24 8.60 1icvD1 VAL 81 HA -0.09 0.19 0.98 -0.75 4.13 4.45 1icvD1 VAL 81 HB -0.11 -0.08 0.08 -0.04 2.12 1.96 1icvD1 VAL 81 HG13 -0.13 -0.01 -0.32 -0.04 0.97 0.47 1icvD1 VAL 81 HG23 -0.16 0.03 -0.31 -0.04 0.95 0.48 1icvD1 VAL 82 H -0.06 0.56 0.12 -0.55 8.24 8.30 1icvD1 VAL 82 HA -0.22 0.31 1.19 -0.75 4.13 4.66 1icvD1 VAL 82 HB -0.32 -0.04 -0.08 -0.04 2.12 1.64 1icvD1 VAL 82 HG13 -0.13 0.00 0.03 -0.04 0.97 0.83 1icvD1 VAL 82 HG23 -0.91 -0.01 -0.28 -0.04 0.95 -0.30 1icvD1 VAL 83 H -0.27 0.68 0.34 -0.55 8.24 8.44 1icvD1 VAL 83 HA -0.12 0.19 1.00 -0.75 4.13 4.44 1icvD1 VAL 83 HB -0.26 -0.06 0.17 -0.04 2.12 1.94 1icvD1 VAL 83 HG13 -0.12 -0.00 -0.18 -0.04 0.97 0.63 1icvD1 VAL 83 HG23 -0.24 0.02 -0.10 -0.04 0.95 0.59 1icvD1 PHE 84 H 0.20 0.87 0.42 -0.55 8.34 9.27 1icvD1 PHE 84 HA -0.06 0.16 0.84 -0.75 4.62 4.81 1icvD1 PHE 84 HB2 -0.11 -0.07 0.27 -0.04 3.15 3.19 1icvD1 PHE 84 HB3 -0.07 0.04 -0.00 -0.04 3.06 2.99 1icvD1 PHE 84 HD2 -0.11 0.09 -0.07 -0.04 7.28 7.14 1icvD1 PHE 84 HE2 -0.39 0.03 -0.15 -0.04 7.38 6.83 1icvD1 PHE 84 HZ -1.17 0.01 -0.12 -0.04 7.32 6.00 1icvD1 CYS 85 H -0.11 0.57 0.39 -0.55 8.50 8.79 1icvD1 CYS 85 HA 0.09 0.24 1.15 -0.75 4.58 5.31 1icvD1 CYS 85 HB2 -0.03 -0.02 -0.05 -0.04 2.97 2.83 1icvD1 CYS 85 HB3 0.10 -0.10 -0.21 -0.04 2.97 2.72 1icvD1 ALA 86 H 0.11 0.48 0.34 -0.55 8.40 8.78 1icvD1 ALA 86 HA 0.11 0.31 1.08 -0.75 4.34 5.08 1icvD1 ALA 86 HB3 0.06 0.01 0.13 -0.04 1.41 1.57 1icvD1 LYS 87 H -0.13 0.37 0.10 -0.55 8.42 8.20 1icvD1 LYS 87 HA -0.55 0.35 0.66 -0.75 4.32 4.03 1icvD1 LYS 87 HB2 -0.40 -0.04 0.10 -0.04 1.87 1.49 1icvD1 LYS 87 HB3 -0.50 0.08 0.12 -0.04 1.79 1.45 1icvD1 LYS 87 HG2 -1.06 0.06 0.01 -0.04 1.46 0.43 1icvD1 LYS 87 HG3 -0.44 -0.07 -0.21 -0.04 1.46 0.71 1icvD1 LYS 87 HD2 -2.28 0.04 0.02 -0.04 1.69 -0.57 1icvD1 LYS 87 HD3 -0.95 -0.07 0.02 -0.04 1.68 0.63 1icvD1 LYS 87 HE2 -1.21 -0.09 0.02 -0.04 2.99 1.67 1icvD1 LYS 87 HE3 -0.61 0.26 0.09 -0.04 2.99 2.68 1icvD1 THR 88 H -0.29 0.45 0.11 -0.55 8.28 7.99 1icvD1 THR 88 HA -0.07 0.13 0.53 -0.75 4.39 4.23 1icvD1 THR 88 HB -0.06 -0.06 0.00 -0.04 4.32 4.16 1icvD1 THR 88 HG23 -0.04 -0.01 -0.22 -0.04 1.22 0.90 1icvD1 ALA 89 H -0.23 0.27 -0.20 -0.55 8.40 7.70 1icvD1 ALA 89 HA -0.06 0.14 0.29 -0.75 4.34 3.96 1icvD1 ALA 89 HB3 -0.07 0.03 -0.09 -0.04 1.41 1.25 1icvD1 ASP 91 HA 0.03 0.01 0.26 -0.75 4.63 4.19 1icvD1 ASP 91 HB2 0.05 -0.17 0.13 -0.04 2.71 2.68 1icvD1 ASP 91 HB3 0.01 0.11 0.01 -0.04 2.70 2.79 1icvD1 ASP 92 H 0.05 0.17 0.15 -0.55 8.40 8.23 1icvD1 ASP 92 HA 0.08 0.13 0.54 -0.75 4.63 4.62 1icvD1 ASP 92 HB2 0.04 0.00 0.13 -0.04 2.71 2.84 1icvD1 ASP 92 HB3 0.04 0.02 0.03 -0.04 2.70 2.75 1icvD1 VAL 93 H 0.09 0.10 -0.16 -0.55 8.24 7.72 1icvD1 VAL 93 HA 0.05 0.09 0.44 -0.75 4.13 3.95 1icvD1 VAL 93 HB 0.13 0.05 0.04 -0.04 2.12 2.30 1icvD1 VAL 93 HG13 0.07 0.02 -0.05 -0.04 0.97 0.97 1icvD1 VAL 93 HG23 0.05 -0.01 0.04 -0.04 0.95 0.99 1icvD1 TRP 94 H 0.27 0.19 -0.28 -0.55 7.97 7.60 1icvD1 TRP 94 HA -0.00 0.10 0.51 -0.75 4.62 4.48 1icvD1 TRP 94 HB2 -0.03 -0.02 0.13 -0.04 3.23 3.27 1icvD1 TRP 94 HB3 -0.02 0.17 0.11 -0.04 3.23 3.44 1icvD1 TRP 94 HD1 -0.06 -0.05 -0.18 -0.04 7.22 6.88 1icvD1 TRP 94 HE1 -0.18 0.57 -0.05 -0.04 10.20 10.49 1icvD1 TRP 94 HE3 0.01 -0.09 0.01 -0.04 7.59 7.48 1icvD1 TRP 94 HZ2 -0.07 0.33 0.19 -0.04 7.44 7.84 1icvD1 TRP 94 HZ3 0.12 -0.04 0.01 -0.04 7.13 7.19 1icvD1 TRP 94 HH2 0.14 0.02 0.07 -0.04 7.19 7.37 1icvD1 LEU 95 H 0.20 0.39 -0.06 -0.55 8.37 8.35 1icvD1 LEU 95 HA 0.11 0.10 0.39 -0.75 4.35 4.20 1icvD1 LEU 95 HB2 0.11 0.01 0.20 -0.04 1.64 1.93 1icvD1 LEU 95 HB3 0.08 -0.03 -0.04 -0.04 1.64 1.60 1icvD1 LEU 95 HG 0.12 -0.05 -0.06 -0.04 1.64 1.62 1icvD1 LEU 95 HD13 0.20 0.03 -0.03 -0.04 0.93 1.09 1icvD1 LEU 95 HD23 0.10 0.02 -0.07 -0.04 0.89 0.90 1icvD1 LYS 96 H 0.04 0.43 -0.34 -0.55 8.42 7.99 1icvD1 LYS 96 HA 0.01 -0.00 0.46 -0.75 4.32 4.03 1icvD1 LYS 96 HB2 0.02 0.02 0.11 -0.04 1.87 1.98 1icvD1 LYS 96 HB3 0.00 0.12 0.13 -0.04 1.79 2.01 1icvD1 LYS 96 HG2 -0.01 0.01 -0.20 -0.04 1.46 1.22 1icvD1 LYS 96 HG3 0.00 -0.06 0.02 -0.04 1.46 1.39 1icvD1 LYS 96 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 1icvD1 LYS 96 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 1icvD1 LYS 96 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1icvD1 LYS 96 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.93 1icvD1 LEU 97 H -0.09 0.37 -0.25 -0.55 8.37 7.85 1icvD1 LEU 97 HA -0.12 -0.03 0.39 -0.75 4.35 3.83 1icvD1 LEU 97 HB2 -0.21 0.11 0.22 -0.04 1.64 1.72 1icvD1 LEU 97 HB3 -0.56 0.21 0.22 -0.04 1.64 1.47 1icvD1 LEU 97 HG -0.37 -0.01 -0.08 -0.04 1.64 1.14 1icvD1 LEU 97 HD13 -0.13 -0.03 0.04 -0.04 0.93 0.77 1icvD1 LEU 97 HD23 -0.74 0.01 0.01 -0.04 0.89 0.13 1icvD1 VAL 98 H -0.24 0.52 -0.21 -0.55 8.24 7.76 1icvD1 VAL 98 HA -0.20 0.08 0.45 -0.75 4.13 3.70 1icvD1 VAL 98 HB -0.05 0.01 0.15 -0.04 2.12 2.19 1icvD1 VAL 98 HG13 -0.02 -0.00 -0.17 -0.04 0.97 0.73 1icvD1 VAL 98 HG23 -0.29 0.06 0.02 -0.04 0.95 0.69 1icvD1 VAL 99 H 0.00 0.51 -0.00 -0.55 8.24 8.20 1icvD1 VAL 99 HA 0.17 0.02 0.35 -0.75 4.13 3.92 1icvD1 VAL 99 HB 0.07 0.09 0.14 -0.04 2.12 2.38 1icvD1 VAL 99 HG13 0.03 0.01 0.02 -0.04 0.97 0.99 1icvD1 VAL 99 HG23 0.13 -0.03 0.00 -0.04 0.95 1.01 1icvD1 ASP 100 H -0.00 0.66 -0.29 -0.55 8.40 8.22 1icvD1 ASP 100 HA 0.06 -0.04 0.45 -0.75 4.63 4.36 1icvD1 ASP 100 HB2 -0.03 0.16 0.13 -0.04 2.71 2.93 1icvD1 ASP 100 HB3 -0.01 -0.07 0.00 -0.04 2.70 2.58 1icvD1 GLN 101 H -0.05 0.54 -0.19 -0.55 8.47 8.22 1icvD1 GLN 101 HA -0.04 -0.02 0.49 -0.75 4.36 4.04 1icvD1 GLN 101 HB2 -0.10 0.04 0.16 -0.04 2.15 2.21 1icvD1 GLN 101 HB3 -0.09 0.18 0.22 -0.04 2.02 2.29 1icvD1 GLN 101 HG2 -0.08 0.04 -0.01 -0.04 2.40 2.30 1icvD1 GLN 101 HG3 -0.06 -0.03 -0.20 -0.04 2.39 2.05 1icvD1 GLN 101 HE21 -0.03 -0.02 -0.02 -0.04 6.97 6.86 1icvD1 GLN 101 HE22 -0.04 -0.00 -0.03 -0.04 7.69 7.58 1icvD1 GLU 102 H -0.03 0.60 -0.08 -0.55 8.60 8.55 1icvD1 GLU 102 HA -0.15 0.06 0.39 -0.75 4.29 3.85 1icvD1 GLU 102 HB2 -0.01 0.09 0.12 -0.04 2.09 2.25 1icvD1 GLU 102 HB3 -0.52 -0.10 -0.05 -0.04 1.99 1.28 1icvD1 GLU 102 HG2 -0.09 -0.00 -0.00 -0.04 2.34 2.20 1icvD1 GLU 102 HG3 -0.02 0.13 -0.04 -0.04 2.34 2.36 1icvD1 ASP 103 H 0.04 0.46 -0.37 -0.55 8.40 8.00 1icvD1 ASP 103 HA -0.03 -0.11 0.41 -0.75 4.63 4.15 1icvD1 ASP 103 HB2 0.38 0.03 0.12 -0.04 2.71 3.20 1icvD1 ASP 103 HB3 0.11 0.20 0.21 -0.04 2.70 3.18 1icvD1 ALA 104 H -0.01 0.56 -0.07 -0.55 8.40 8.34 1icvD1 ALA 104 HA -0.00 -0.00 0.44 -0.75 4.34 4.03 1icvD1 ALA 104 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 1icvD1 ASP 105 H -0.07 0.43 -0.39 -0.55 8.40 7.82 1icvD1 ASP 105 HA -0.03 0.06 0.58 -0.75 4.63 4.49 1icvD1 ASP 105 HB2 -0.09 0.07 0.09 -0.04 2.71 2.73 1icvD1 ASP 105 HB3 -0.04 -0.06 0.10 -0.04 2.70 2.66 1icvD1 GLY 106 H -0.07 0.35 -0.61 -0.55 8.43 7.56 1icvD1 GLY 106 HA2 -0.04 0.04 0.29 -0.51 4.01 3.79 1icvD1 GLY 106 HA3 -0.04 0.05 0.44 -0.51 4.01 3.95 1icvD1 ARG 107 H -0.33 0.45 0.06 -0.55 8.46 8.09 1icvD1 ARG 107 HA -0.15 0.19 0.74 -0.75 4.34 4.37 1icvD1 ARG 107 HB2 -0.79 0.01 -0.06 -0.04 1.90 1.01 1icvD1 ARG 107 HB3 -0.34 -0.07 0.10 -0.04 1.80 1.45 1icvD1 ARG 107 HG2 -0.13 0.01 -0.10 -0.04 1.67 1.41 1icvD1 ARG 107 HG3 -0.19 0.09 -0.21 -0.04 1.67 1.32 1icvD1 ARG 107 HD2 -0.09 0.03 -0.04 -0.04 3.22 3.08 1icvD1 ARG 107 HD3 -0.21 -0.04 0.00 -0.04 3.22 2.93 1icvD1 PHE 108 H -0.08 0.22 -0.22 -0.55 8.34 7.71 1icvD1 PHE 108 HA 0.01 0.10 0.88 -0.75 4.62 4.85 1icvD1 PHE 108 HB2 0.00 0.05 0.07 -0.04 3.15 3.24 1icvD1 PHE 108 HB3 0.01 -0.05 -0.03 -0.04 3.06 2.95 1icvD1 PHE 108 HD2 0.01 0.04 -0.08 -0.04 7.28 7.21 1icvD1 PHE 108 HE2 0.01 0.13 -0.02 -0.04 7.38 7.46 1icvD1 PHE 108 HZ 0.01 0.02 -0.03 -0.04 7.32 7.28 1icvD1 ALA 109 H 0.14 0.14 0.09 -0.55 8.40 8.23 1icvD1 ALA 109 HA 0.06 0.20 0.54 -0.75 4.34 4.38 1icvD1 ALA 109 HB3 0.05 0.01 0.06 -0.04 1.41 1.49 1icvD1 THR 110 H 0.08 0.05 -0.01 -0.55 8.28 7.86 1icvD1 THR 110 HA 0.03 0.35 0.86 -0.75 4.39 4.87 1icvD1 THR 110 HB 0.01 0.01 0.13 -0.04 4.32 4.42 1icvD1 THR 110 HG23 0.02 0.04 -0.19 -0.04 1.22 1.04 1icvD1 PRO 111 HA -0.04 0.13 0.48 -0.51 4.44 4.50 1icvD1 PRO 111 HB2 -0.02 0.05 0.02 -0.04 2.28 2.28 1icvD1 PRO 111 HB3 -0.01 0.10 0.11 -0.04 2.02 2.18 1icvD1 PRO 111 HG2 -0.01 -0.02 0.10 -0.04 2.03 2.06 1icvD1 PRO 111 HG3 -0.00 0.11 0.09 -0.04 2.03 2.18 1icvD1 PRO 111 HD2 0.00 0.11 0.26 -0.04 3.68 4.02 1icvD1 PRO 111 HD3 0.01 0.23 0.15 -0.04 3.65 4.00 1icvD1 GLU 112 H -0.03 0.14 -0.22 -0.55 8.60 7.95 1icvD1 GLU 112 HA -0.05 0.12 0.43 -0.75 4.29 4.04 1icvD1 GLU 112 HB2 -0.02 -0.02 0.02 -0.04 2.09 2.03 1icvD1 GLU 112 HB3 -0.03 0.06 0.01 -0.04 1.99 1.99 1icvD1 GLU 112 HG2 -0.02 0.07 0.02 -0.04 2.34 2.37 1icvD1 GLU 112 HG3 -0.02 0.03 0.02 -0.04 2.34 2.32 1icvD1 ALA 113 H -0.04 0.07 -0.21 -0.55 8.40 7.68 1icvD1 ALA 113 HA -0.05 0.08 0.40 -0.75 4.34 4.02 1icvD1 ALA 113 HB3 0.06 0.04 0.13 -0.04 1.41 1.60 1icvD1 LYS 114 H -0.28 0.30 -0.29 -0.55 8.42 7.59 1icvD1 LYS 114 HA -1.96 0.09 0.41 -0.75 4.32 2.11 1icvD1 LYS 114 HB2 -0.44 0.02 0.06 -0.04 1.87 1.47 1icvD1 LYS 114 HB3 -0.25 0.11 0.14 -0.04 1.79 1.74 1icvD1 LYS 114 HG2 -0.21 -0.02 -0.23 -0.04 1.46 0.96 1icvD1 LYS 114 HG3 -0.43 0.02 -0.01 -0.04 1.46 1.00 1icvD1 LYS 114 HD2 0.11 0.02 -0.02 -0.04 1.69 1.75 1icvD1 LYS 114 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.57 1icvD1 LYS 114 HE2 -0.00 -0.03 -0.08 -0.04 2.99 2.84 1icvD1 LYS 114 HE3 0.10 0.07 -0.16 -0.04 2.99 2.95 1icvD1 ALA 115 H -0.19 0.47 -0.10 -0.55 8.40 8.04 1icvD1 ALA 115 HA -0.11 0.02 0.42 -0.75 4.34 3.91 1icvD1 ALA 115 HB3 -0.07 0.03 0.14 -0.04 1.41 1.47 1icvD1 ALA 116 H -0.12 0.65 -0.12 -0.55 8.40 8.27 1icvD1 ALA 116 HA -0.04 -0.02 0.38 -0.75 4.34 3.90 1icvD1 ALA 116 HB3 -0.04 0.03 0.10 -0.04 1.41 1.46 1icvD1 ASN 117 H -0.17 0.44 -0.28 -0.55 8.53 7.98 1icvD1 ASN 117 HA 0.07 0.01 0.48 -0.75 4.76 4.56 1icvD1 ASN 117 HB2 0.09 0.03 0.13 -0.04 2.88 3.09 1icvD1 ASN 117 HB3 -0.26 0.14 0.20 -0.04 2.79 2.83 1icvD1 ASN 117 HD21 0.22 0.03 -0.02 -0.04 7.03 7.22 1icvD1 ASN 117 HD22 0.27 -0.01 0.02 -0.04 7.74 7.98 1icvD1 ASP 118 H -0.09 0.56 -0.05 -0.55 8.40 8.26 1icvD1 ASP 118 HA 0.04 0.04 0.49 -0.75 4.63 4.45 1icvD1 ASP 118 HB2 -0.04 0.04 0.12 -0.04 2.71 2.78 1icvD1 ASP 118 HB3 -0.04 0.07 0.18 -0.04 2.70 2.87 1icvD1 LYS 119 H -0.01 0.77 0.01 -0.55 8.42 8.63 1icvD1 LYS 119 HA 0.03 -0.01 0.42 -0.75 4.32 4.01 1icvD1 LYS 119 HB2 -0.01 -0.03 0.09 -0.04 1.87 1.87 1icvD1 LYS 119 HB3 -0.02 0.11 0.15 -0.04 1.79 1.99 1icvD1 LYS 119 HG2 -0.03 0.00 -0.30 -0.04 1.46 1.09 1icvD1 LYS 119 HG3 -0.01 -0.04 0.02 -0.04 1.46 1.39 1icvD1 LYS 119 HD2 -0.05 0.02 -0.01 -0.04 1.69 1.61 1icvD1 LYS 119 HD3 -0.09 -0.01 -0.04 -0.04 1.68 1.49 1icvD1 LYS 119 HE2 -0.03 -0.00 -0.02 -0.04 2.99 2.90 1icvD1 LYS 119 HE3 -0.04 -0.02 -0.02 -0.04 2.99 2.87 1icvD1 GLY 120 H 0.04 0.52 -0.27 -0.55 8.43 8.18 1icvD1 GLY 120 HA2 0.06 -0.02 0.42 -0.51 4.01 3.96 1icvD1 GLY 120 HA3 0.14 0.09 0.35 -0.51 4.01 4.09 1icvD1 ARG 121 H 0.15 0.56 -0.05 -0.55 8.46 8.57 1icvD1 ARG 121 HA 0.33 -0.00 0.48 -0.75 4.34 4.40 1icvD1 ARG 121 HB2 0.17 0.08 0.18 -0.04 1.90 2.29 1icvD1 ARG 121 HB3 0.14 0.04 0.18 -0.04 1.80 2.11 1icvD1 ARG 121 HG2 0.19 -0.06 -0.09 -0.04 1.67 1.67 1icvD1 ARG 121 HG3 0.23 -0.04 0.08 -0.04 1.67 1.90 1icvD1 ARG 121 HD2 0.11 -0.03 0.05 -0.04 3.22 3.31 1icvD1 ARG 121 HD3 0.13 -0.01 -0.01 -0.04 3.22 3.28 1icvD1 LYS 122 H 0.11 0.62 -0.09 -0.55 8.42 8.51 1icvD1 LYS 122 HA 0.09 0.01 0.46 -0.75 4.32 4.13 1icvD1 LYS 122 HB2 0.06 0.09 0.15 -0.04 1.87 2.13 1icvD1 LYS 122 HB3 0.03 -0.07 0.04 -0.04 1.79 1.75 1icvD1 LYS 122 HG2 0.06 -0.06 0.03 -0.04 1.46 1.45 1icvD1 LYS 122 HG3 0.07 0.11 0.07 -0.04 1.46 1.67 1icvD1 LYS 122 HD2 0.03 0.01 -0.09 -0.04 1.69 1.60 1icvD1 LYS 122 HD3 0.03 -0.04 -0.01 -0.04 1.68 1.61 1icvD1 LYS 122 HE2 0.04 -0.05 -0.01 -0.04 2.99 2.94 1icvD1 LYS 122 HE3 0.04 0.03 -0.04 -0.04 2.99 2.97 1icvD1 PHE 123 H 0.13 0.56 -0.25 -0.55 8.34 8.23 1icvD1 PHE 123 HA -0.17 -0.03 0.40 -0.75 4.62 4.07 1icvD1 PHE 123 HB2 -0.22 0.07 0.16 -0.04 3.15 3.12 1icvD1 PHE 123 HB3 -0.50 0.14 0.24 -0.04 3.06 2.90 1icvD1 PHE 123 HD2 -1.10 0.00 -0.02 -0.04 7.28 6.12 1icvD1 PHE 123 HE2 -0.28 -0.02 -0.02 -0.04 7.38 7.01 1icvD1 PHE 123 HZ -0.17 -0.02 -0.02 -0.04 7.32 7.07 1icvD1 PHE 124 H 0.01 0.43 -0.02 -0.55 8.34 8.21 1icvD1 PHE 124 HA -0.29 0.03 0.44 -0.75 4.62 4.04 1icvD1 PHE 124 HB2 0.17 0.07 0.11 -0.04 3.15 3.46 1icvD1 PHE 124 HB3 -0.07 -0.03 0.04 -0.04 3.06 2.96 1icvD1 PHE 124 HD2 0.07 0.09 0.05 -0.04 7.28 7.45 1icvD1 PHE 124 HE2 0.13 -0.03 0.02 -0.04 7.38 7.46 1icvD1 PHE 124 HZ 0.08 -0.03 0.01 -0.04 7.32 7.34 1icvD1 ALA 125 H 0.16 0.51 -0.23 -0.55 8.40 8.29 1icvD1 ALA 125 HA 0.25 -0.00 0.44 -0.75 4.34 4.28 1icvD1 ALA 125 HB3 0.18 -0.00 0.10 -0.04 1.41 1.65 1icvD1 ASP 126 H -0.10 0.70 -0.19 -0.55 8.40 8.26 1icvD1 ASP 126 HA -0.10 -0.04 0.39 -0.75 4.63 4.13 1icvD1 ASP 126 HB2 -0.23 0.22 0.23 -0.04 2.71 2.89 1icvD1 ASP 126 HB3 -0.16 -0.14 0.17 -0.04 2.70 2.54 1icvD1 HIS 128 HA -0.25 -0.14 0.34 -0.75 4.63 3.82 1icvD1 HIS 128 HB2 -0.39 0.21 0.12 -0.04 3.26 3.16 1icvD1 HIS 128 HB3 -0.15 -0.17 -0.11 -0.04 3.20 2.72 1icvD1 HIS 128 HD2 -1.81 0.19 0.03 -0.04 6.97 5.34 1icvD1 HIS 128 HE1 -0.45 0.00 0.00 -0.04 7.75 7.26 1icvD1 ARG 129 H -0.08 0.60 -0.63 -0.55 8.46 7.80 1icvD1 ARG 129 HA -0.04 -0.07 0.57 -0.75 4.34 4.05 1icvD1 ARG 129 HB2 0.01 0.23 0.13 -0.04 1.90 2.23 1icvD1 ARG 129 HB3 -0.06 -0.04 0.10 -0.04 1.80 1.76 1icvD1 ARG 129 HG2 0.02 -0.04 0.04 -0.04 1.67 1.64 1icvD1 ARG 129 HG3 0.00 -0.03 -0.00 -0.04 1.67 1.60 1icvD1 ARG 129 HD2 -0.04 -0.00 -0.17 -0.04 3.22 2.97 1icvD1 ARG 129 HD3 -0.04 0.01 0.14 -0.04 3.22 3.28 1icvD1 LYS 130 H -0.19 0.81 0.26 -0.55 8.42 8.74 1icvD1 LYS 130 HA -0.28 0.10 0.64 -0.75 4.32 4.02 1icvD1 LYS 130 HB2 -0.19 0.22 0.29 -0.04 1.87 2.16 1icvD1 LYS 130 HB3 -0.15 -0.03 0.01 -0.04 1.79 1.57 1icvD1 LYS 130 HG2 -0.09 -0.04 0.06 -0.04 1.46 1.35 1icvD1 LYS 130 HG3 -0.09 -0.00 0.05 -0.04 1.46 1.38 1icvD1 LYS 130 HD2 -0.09 -0.06 0.01 -0.04 1.69 1.51 1icvD1 LYS 130 HD3 -0.11 -0.00 0.15 -0.04 1.68 1.67 1icvD1 LYS 130 HE2 -0.04 -0.01 0.00 -0.04 2.99 2.91 1icvD1 LYS 130 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.91 1icvD1 ASP 131 H -0.25 0.22 0.07 -0.55 8.40 7.90 1icvD1 ASP 131 HA -0.13 0.10 0.49 -0.75 4.63 4.34 1icvD1 ASP 131 HB2 -0.21 -0.03 0.05 -0.04 2.71 2.47 1icvD1 ASP 131 HB3 -0.13 0.01 -0.01 -0.04 2.70 2.53 1icvD1 LEU 132 H -0.22 0.10 -0.04 -0.55 8.37 7.66 1icvD1 LEU 132 HA -0.04 0.11 0.51 -0.75 4.35 4.18 1icvD1 LEU 132 HB2 -0.20 0.02 0.17 -0.04 1.64 1.59 1icvD1 LEU 132 HB3 -0.03 -0.04 -0.02 -0.04 1.64 1.51 1icvD1 LEU 132 HG -0.07 -0.00 0.02 -0.04 1.64 1.55 1icvD1 LEU 132 HD13 -0.10 -0.00 -0.07 -0.04 0.93 0.71 1icvD1 LEU 132 HD23 -0.36 0.01 0.02 -0.04 0.89 0.52 1icvD1 HIS 133 H -0.24 0.11 -0.42 -0.55 8.41 7.31 1icvD1 HIS 133 HA 0.00 0.12 0.39 -0.75 4.63 4.39 1icvD1 HIS 133 HB2 -0.01 0.21 -0.12 -0.04 3.26 3.30 1icvD1 HIS 133 HB3 -0.00 -0.12 0.27 -0.04 3.20 3.32 1icvD1 HIS 133 HD2 -0.03 0.06 -0.15 -0.04 6.97 6.81 1icvD1 HIS 133 HE1 -0.02 -0.13 0.10 -0.04 7.75 7.66 1icvD1 ASP 134 H 0.06 0.36 -0.09 -0.55 8.40 8.18 1icvD1 ASP 134 HA 0.09 0.21 0.94 -0.75 4.63 5.12 1icvD1 ASP 134 HB2 0.10 -0.06 0.14 -0.04 2.71 2.84 1icvD1 ASP 134 HB3 0.08 0.17 -0.15 -0.04 2.70 2.76 1icvD1 ASP 135 H 0.10 0.28 -0.15 -0.55 8.40 8.09 1icvD1 ASP 135 HA 0.29 0.05 0.33 -0.75 4.63 4.54 1icvD1 ASP 135 HB2 0.28 0.05 0.00 -0.04 2.71 3.01 1icvD1 ASP 135 HB3 0.16 -0.01 -0.21 -0.04 2.70 2.59 1icvD1 ALA 136 H 0.08 0.07 -0.30 -0.55 8.40 7.70 1icvD1 ALA 136 HA 0.02 0.20 0.36 -0.75 4.34 4.16 1icvD1 ALA 136 HB3 0.03 0.00 0.04 -0.04 1.41 1.44 1icvD1 GLU 137 H 0.08 0.06 -0.22 -0.55 8.60 7.97 1icvD1 GLU 137 HA 0.04 0.07 0.46 -0.75 4.29 4.11 1icvD1 GLU 137 HB2 0.05 -0.04 0.08 -0.04 2.09 2.13 1icvD1 GLU 137 HB3 0.09 0.10 0.13 -0.04 1.99 2.28 1icvD1 GLU 137 HG2 0.07 0.00 -0.30 -0.04 2.34 2.08 1icvD1 GLU 137 HG3 0.02 -0.02 0.00 -0.04 2.34 2.30 1icvD1 TRP 138 H 0.22 0.51 -0.11 -0.55 7.97 8.03 1icvD1 TRP 138 HA -0.11 -0.02 0.25 -0.75 4.62 3.99 1icvD1 TRP 138 HB2 -0.36 -0.01 0.01 -0.04 3.23 2.83 1icvD1 TRP 138 HB3 -0.29 0.10 0.12 -0.04 3.23 3.13 1icvD1 TRP 138 HD1 -0.18 -0.02 0.05 -0.04 7.22 7.04 1icvD1 TRP 138 HE1 -0.07 -0.07 0.03 -0.04 10.20 10.05 1icvD1 TRP 138 HE3 -0.21 0.04 0.05 -0.04 7.59 7.43 1icvD1 TRP 138 HZ2 0.02 -0.11 -0.08 -0.04 7.44 7.24 1icvD1 TRP 138 HZ3 0.01 -0.00 -0.01 -0.04 7.13 7.09 1icvD1 TRP 138 HH2 0.11 -0.01 -0.13 -0.04 7.19 7.12 1icvD1 ALA 140 HA 0.10 -0.10 0.33 -0.75 4.34 3.92 1icvD1 ALA 140 HB3 0.08 0.02 0.09 -0.04 1.41 1.57 1icvD1 LYS 141 H -0.00 0.58 -1.22 -0.55 8.42 7.23 1icvD1 LYS 141 HA 0.04 -0.01 0.50 -0.75 4.32 4.10 1icvD1 LYS 141 HB2 0.01 0.25 0.19 -0.04 1.87 2.27 1icvD1 LYS 141 HB3 0.04 -0.11 0.03 -0.04 1.79 1.71 1icvD1 LYS 141 HG2 -0.02 -0.09 0.02 -0.04 1.46 1.33 1icvD1 LYS 141 HG3 0.01 0.23 0.00 -0.04 1.46 1.67 1icvD1 LYS 141 HD2 0.15 0.01 -0.06 -0.04 1.69 1.75 1icvD1 LYS 141 HD3 0.10 -0.07 -0.01 -0.04 1.68 1.65 1icvD1 LYS 141 HE2 0.02 -0.04 -0.04 -0.04 2.99 2.90 1icvD1 LYS 141 HE3 0.05 0.03 -0.11 -0.04 2.99 2.91 1icvD1 GLN 142 H -0.10 0.45 0.27 -0.55 8.47 8.54 1icvD1 GLN 142 HA 0.06 0.01 0.47 -0.75 4.36 4.15 1icvD1 GLN 142 HB2 -0.13 0.09 -0.02 -0.04 2.15 2.05 1icvD1 GLN 142 HB3 -0.09 -0.04 0.06 -0.04 2.02 1.91 1icvD1 GLN 142 HG2 -0.59 0.35 0.10 -0.04 2.40 2.23 1icvD1 GLN 142 HG3 -0.64 -0.03 0.04 -0.04 2.39 1.72 1icvD1 GLN 142 HE21 -0.07 -0.07 0.03 -0.04 6.97 6.82 1icvD1 GLN 142 HE22 -0.52 0.51 0.14 -0.04 7.69 7.78 1icvD1 VAL 143 H 0.18 0.20 -0.34 -0.55 8.24 7.72 1icvD1 VAL 143 HA 0.48 0.08 0.34 -0.75 4.13 4.28 1icvD1 VAL 143 HB 0.22 0.21 0.07 -0.04 2.12 2.57 1icvD1 VAL 143 HG13 0.17 -0.03 -0.24 -0.04 0.97 0.83 1icvD1 VAL 143 HG23 0.30 -0.00 -0.09 -0.04 0.95 1.12 1icvD1 TYR 144 H 0.32 0.50 -0.20 -0.55 8.29 8.37 1icvD1 TYR 144 HA -0.08 -0.01 0.40 -0.75 4.56 4.11 1icvD1 TYR 144 HB2 0.02 0.14 0.20 -0.04 3.06 3.37 1icvD1 TYR 144 HB3 -0.00 -0.05 -0.04 -0.04 2.98 2.86 1icvD1 TYR 144 HD2 0.00 0.15 0.01 -0.04 7.15 7.27 1icvD1 TYR 144 HE2 0.01 -0.01 -0.04 -0.04 6.85 6.77 1icvD1 LEU 145 H 0.17 0.49 -0.27 -0.55 8.37 8.21 1icvD1 LEU 145 HA 0.09 -0.03 0.41 -0.75 4.35 4.07 1icvD1 LEU 145 HB2 0.11 0.02 0.14 -0.04 1.64 1.87 1icvD1 LEU 145 HB3 0.17 0.24 0.17 -0.04 1.64 2.18 1icvD1 LEU 145 HG 0.08 -0.07 0.05 -0.04 1.64 1.66 1icvD1 LEU 145 HD13 0.08 -0.03 -0.03 -0.04 0.93 0.91 1icvD1 LEU 145 HD23 0.13 0.03 -0.18 -0.04 0.89 0.83 1icvD1 ASN 146 H 0.13 0.40 -0.35 -0.55 8.53 8.17 1icvD1 ASN 146 HA 0.00 0.04 0.41 -0.75 4.76 4.46 1icvD1 ASN 146 HB2 -0.13 0.08 0.11 -0.04 2.88 2.89 1icvD1 ASN 146 HB3 0.00 0.15 0.15 -0.04 2.79 3.05 1icvD1 ASN 146 HD21 -0.95 0.49 0.12 -0.04 7.03 6.65 1icvD1 ASN 146 HD22 -2.46 -0.04 -0.03 -0.04 7.74 5.16 1icvD1 VAL 147 H -0.22 0.49 -0.12 -0.55 8.24 7.84 1icvD1 VAL 147 HA -0.55 -0.02 0.33 -0.75 4.13 3.14 1icvD1 VAL 147 HB -0.36 0.19 0.17 -0.04 2.12 2.08 1icvD1 VAL 147 HG13 -0.31 -0.02 -0.17 -0.04 0.97 0.42 1icvD1 VAL 147 HG23 -1.29 0.03 -0.02 -0.04 0.95 -0.37 1icvD1 GLY 148 H -0.04 0.58 -0.21 -0.55 8.43 8.21 1icvD1 GLY 148 HA2 -0.02 -0.02 0.36 -0.51 4.01 3.82 1icvD1 GLY 148 HA3 0.01 0.05 0.28 -0.51 4.01 3.85 1icvD1 ASN 149 H 0.02 0.51 -0.23 -0.55 8.53 8.29 1icvD1 ASN 149 HA 0.02 -0.03 0.43 -0.75 4.76 4.42 1icvD1 ASN 149 HB2 0.05 0.01 0.14 -0.04 2.88 3.03 1icvD1 ASN 149 HB3 0.04 0.18 0.21 -0.04 2.79 3.18 1icvD1 ASN 149 HD21 0.04 -0.02 -0.02 -0.04 7.03 6.99 1icvD1 ASN 149 HD22 0.04 -0.03 0.03 -0.04 7.74 7.74 1icvD1 PHE 150 H 0.13 0.70 -0.12 -0.55 8.34 8.50 1icvD1 PHE 150 HA -0.05 -0.03 0.33 -0.75 4.62 4.11 1icvD1 PHE 150 HB2 0.03 0.10 0.00 -0.04 3.15 3.24 1icvD1 PHE 150 HB3 -0.06 0.09 0.12 -0.04 3.06 3.17 1icvD1 PHE 150 HD2 -0.03 0.02 -0.13 -0.04 7.28 7.10 1icvD1 PHE 150 HE2 -0.06 0.04 -0.07 -0.04 7.38 7.25 1icvD1 PHE 150 HZ -0.10 -0.03 -0.10 -0.04 7.32 7.06 1icvD1 LEU 151 H 0.03 0.70 -0.06 -0.55 8.37 8.50 1icvD1 LEU 151 HA -0.18 -0.01 0.34 -0.75 4.35 3.74 1icvD1 LEU 151 HB2 -0.04 0.09 0.06 -0.04 1.64 1.71 1icvD1 LEU 151 HB3 -0.06 -0.03 -0.05 -0.04 1.64 1.46 1icvD1 LEU 151 HG -0.01 0.29 0.02 -0.04 1.64 1.91 1icvD1 LEU 151 HD13 -0.04 -0.02 -0.07 -0.04 0.93 0.75 1icvD1 LEU 151 HD23 0.01 -0.03 -0.13 -0.04 0.89 0.70 1icvD1 LEU 152 H -0.05 0.43 -0.23 -0.55 8.37 7.98 1icvD1 LEU 152 HA -0.06 0.07 0.47 -0.75 4.35 4.07 1icvD1 LEU 152 HB2 -0.03 0.03 0.09 -0.04 1.64 1.69 1icvD1 LEU 152 HB3 -0.03 0.12 0.09 -0.04 1.64 1.77 1icvD1 LEU 152 HG -0.04 -0.04 -0.11 -0.04 1.64 1.41 1icvD1 LEU 152 HD13 -0.03 0.01 -0.02 -0.04 0.93 0.86 1icvD1 LEU 152 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 1icvD1 GLY 153 H -0.10 0.48 -0.18 -0.55 8.43 8.08 1icvD1 GLY 153 HA2 -0.09 -0.00 0.37 -0.51 4.01 3.78 1icvD1 GLY 153 HA3 -0.13 0.09 0.31 -0.51 4.01 3.77 1icvD1 VAL 154 H -0.42 0.70 -0.00 -0.55 8.24 7.96 1icvD1 VAL 154 HA -0.24 -0.02 0.35 -0.75 4.13 3.47 1icvD1 VAL 154 HB -0.30 -0.07 -0.05 -0.04 2.12 1.66 1icvD1 VAL 154 HG13 -1.01 0.05 -0.01 -0.04 0.97 -0.04 1icvD1 VAL 154 HG23 -0.32 0.07 -0.17 -0.04 0.95 0.48 1icvD1 ALA 155 H -0.16 0.35 -0.47 -0.55 8.40 7.57 1icvD1 ALA 155 HA -0.08 0.25 0.51 -0.75 4.34 4.26 1icvD1 ALA 155 HB3 -0.07 0.04 0.14 -0.04 1.41 1.47 1icvD1 ALA 156 H -0.09 0.45 -0.28 -0.55 8.40 7.94 1icvD1 ALA 156 HA -0.04 0.02 0.51 -0.75 4.34 4.08 1icvD1 ALA 156 HB3 -0.05 0.02 0.13 -0.04 1.41 1.47 1icvD1 LEU 157 H -0.09 0.31 -0.34 -0.55 8.37 7.71 1icvD1 LEU 157 HA -0.05 0.04 0.54 -0.75 4.35 4.13 1icvD1 LEU 157 HB2 -0.11 0.13 0.12 -0.04 1.64 1.74 1icvD1 LEU 157 HB3 -0.07 -0.09 0.10 -0.04 1.64 1.53 1icvD1 LEU 157 HG -0.08 -0.10 -0.01 -0.04 1.64 1.40 1icvD1 LEU 157 HD13 -0.06 -0.01 -0.05 -0.04 0.93 0.77 1icvD1 LEU 157 HD23 -0.12 0.07 -0.15 -0.04 0.89 0.64 1icvD1 GLY 158 H -0.04 0.35 -0.73 -0.55 8.43 7.46 1icvD1 GLY 158 HA2 0.00 0.08 0.28 -0.51 4.01 3.85 1icvD1 GLY 158 HA3 0.01 -0.00 0.54 -0.51 4.01 4.04 1icvD1 LEU 159 H -0.08 0.58 0.04 -0.55 8.37 8.37 1icvD1 LEU 159 HA -0.17 0.15 0.94 -0.75 4.35 4.51 1icvD1 LEU 159 HB2 -0.16 0.02 -0.01 -0.04 1.64 1.46 1icvD1 LEU 159 HB3 -0.18 -0.01 0.06 -0.04 1.64 1.47 1icvD1 LEU 159 HG -0.10 0.06 -0.29 -0.04 1.64 1.27 1icvD1 LEU 159 HD13 -0.14 -0.05 -0.05 -0.04 0.93 0.65 1icvD1 LEU 159 HD23 -0.19 0.00 -0.07 -0.04 0.89 0.59 1icvD1 ASP 160 H -0.16 0.62 0.38 -0.55 8.40 8.70 1icvD1 ASP 160 HA -0.07 0.20 0.82 -0.75 4.63 4.83 1icvD1 ASP 160 HB2 0.03 0.01 0.02 -0.04 2.71 2.72 1icvD1 ASP 160 HB3 -0.12 -0.02 -0.04 -0.04 2.70 2.49 1icvD1 ALA 161 H -0.14 0.36 0.29 -0.55 8.40 8.36 1icvD1 ALA 161 HA 0.23 0.26 0.66 -0.75 4.34 4.74 1icvD1 ALA 161 HB3 -0.03 0.00 -0.12 -0.04 1.41 1.22 1icvD1 VAL 162 H 0.10 0.47 0.16 -0.55 8.24 8.43 1icvD1 VAL 162 HA -0.04 0.08 0.63 -0.75 4.13 4.05 1icvD1 VAL 162 HB -0.06 -0.10 0.06 -0.04 2.12 1.98 1icvD1 VAL 162 HG13 0.20 0.01 0.01 -0.04 0.97 1.14 1icvD1 VAL 162 HG23 -0.03 0.02 -0.09 -0.04 0.95 0.81 1icvD1 PRO 163 HA -0.02 0.09 0.61 -0.51 4.44 4.62 1icvD1 PRO 163 HB2 -0.04 0.01 -0.04 -0.04 2.28 2.16 1icvD1 PRO 163 HB3 -0.06 0.02 0.03 -0.04 2.02 1.98 1icvD1 PRO 163 HG2 0.00 0.00 0.13 -0.04 2.03 2.12 1icvD1 PRO 163 HG3 -0.02 0.05 0.04 -0.04 2.03 2.06 1icvD1 PRO 163 HD2 -0.03 0.08 0.24 -0.04 3.68 3.92 1icvD1 PRO 163 HD3 -0.03 0.13 0.03 -0.04 3.65 3.75 1icvD1 ILE 164 H -0.01 0.38 0.30 -0.55 8.25 8.38 1icvD1 ILE 164 HA 0.06 0.13 1.07 -0.75 4.18 4.68 1icvD1 ILE 164 HB -0.06 -0.00 0.19 -0.04 1.89 1.98 1icvD1 ILE 164 HG12 -0.01 0.18 -0.26 -0.04 1.49 1.36 1icvD1 ILE 164 HG13 -0.05 -0.02 -0.06 -0.04 1.21 1.04 1icvD1 ILE 164 HG23 0.13 -0.04 -0.25 -0.04 0.93 0.73 1icvD1 ILE 164 HD13 -0.03 0.02 -0.06 -0.04 0.88 0.77 1icvD1 GLU 165 H 0.12 0.05 0.21 -0.55 8.60 8.44 1icvD1 GLU 165 HA 0.22 0.29 0.93 -0.75 4.29 4.96 1icvD1 GLU 165 HB2 0.09 -0.03 0.09 -0.04 2.09 2.21 1icvD1 GLU 165 HB3 0.03 -0.01 0.04 -0.04 1.99 2.01 1icvD1 GLU 165 HG2 0.12 0.12 0.13 -0.04 2.34 2.67 1icvD1 GLU 165 HG3 0.12 -0.01 -0.08 -0.04 2.34 2.32 1icvD1 GLY 166 H 0.13 -0.06 0.13 -0.55 8.43 8.08 1icvD1 GLY 166 HA2 -0.31 0.09 0.48 -0.51 4.01 3.77 1icvD1 GLY 166 HA3 0.16 0.01 0.40 -0.51 4.01 4.08 1icvD1 PHE 167 H -0.84 0.62 0.33 -0.55 8.34 7.89 1icvD1 PHE 167 HA -0.39 0.06 0.41 -0.75 4.62 3.96 1icvD1 PHE 167 HB2 -0.04 -0.02 -0.20 -0.04 3.15 2.85 1icvD1 PHE 167 HB3 -0.10 0.14 -0.36 -0.04 3.06 2.70 1icvD1 PHE 167 HD2 -0.05 -0.08 -0.71 -0.04 7.28 6.39 1icvD1 PHE 167 HE2 -0.01 0.07 -0.16 -0.04 7.38 7.23 1icvD1 PHE 167 HZ -0.00 -0.08 -0.65 -0.04 7.32 6.55 1icvD1 ASP 168 H 0.21 0.82 0.28 -0.55 8.40 9.17 1icvD1 ASP 168 HA -0.06 0.14 0.80 -0.75 4.63 4.76 1icvD1 ASP 168 HB2 0.24 0.05 0.16 -0.04 2.71 3.12 1icvD1 ASP 168 HB3 0.15 -0.05 0.29 -0.04 2.70 3.05 1icvD1 ALA 169 H -0.23 0.33 0.23 -0.55 8.40 8.18 1icvD1 ALA 169 HA 0.24 0.07 0.35 -0.75 4.34 4.25 1icvD1 ALA 169 HB3 -0.07 0.06 0.12 -0.04 1.41 1.47 1icvD1 ALA 170 H 0.03 0.12 -0.10 -0.55 8.40 7.90 1icvD1 ALA 170 HA 0.05 0.09 0.44 -0.75 4.34 4.18 1icvD1 ALA 170 HB3 0.04 0.03 0.07 -0.04 1.41 1.50 1icvD1 ILE 171 H 0.09 0.12 -0.28 -0.55 8.25 7.64 1icvD1 ILE 171 HA 0.06 0.07 0.41 -0.75 4.18 3.97 1icvD1 ILE 171 HB 0.13 0.14 0.17 -0.04 1.89 2.28 1icvD1 ILE 171 HG12 0.08 -0.11 0.05 -0.04 1.49 1.46 1icvD1 ILE 171 HG13 0.10 0.04 0.04 -0.04 1.21 1.34 1icvD1 ILE 171 HG23 0.08 0.05 -0.29 -0.04 0.93 0.72 1icvD1 ILE 171 HD13 0.05 0.01 -0.02 -0.04 0.88 0.88 1icvD1 LEU 172 H 0.17 0.43 -0.06 -0.55 8.37 8.37 1icvD1 LEU 172 HA 0.19 0.09 0.37 -0.75 4.35 4.25 1icvD1 LEU 172 HB2 0.26 0.05 0.08 -0.04 1.64 1.98 1icvD1 LEU 172 HB3 0.25 0.02 0.10 -0.04 1.64 1.96 1icvD1 LEU 172 HG 0.14 -0.03 -0.17 -0.04 1.64 1.53 1icvD1 LEU 172 HD13 0.22 0.02 0.02 -0.04 0.93 1.15 1icvD1 LEU 172 HD23 -0.08 0.00 -0.13 -0.04 0.89 0.65 1icvD1 ASP 173 H 0.14 0.75 -0.08 -0.55 8.40 8.66 1icvD1 ASP 173 HA 0.14 -0.00 0.33 -0.75 4.63 4.34 1icvD1 ASP 173 HB2 0.08 0.11 0.20 -0.04 2.71 3.05 1icvD1 ASP 173 HB3 0.07 -0.15 0.04 -0.04 2.70 2.63 1icvD1 ALA 174 H 0.07 0.55 -0.22 -0.55 8.40 8.26 1icvD1 ALA 174 HA 0.03 -0.06 0.44 -0.75 4.34 4.00 1icvD1 ALA 174 HB3 0.03 0.03 0.14 -0.04 1.41 1.56 1icvD1 GLU 175 H 0.04 0.67 -0.07 -0.55 8.60 8.69 1icvD1 GLU 175 HA -0.12 -0.03 0.36 -0.75 4.29 3.75 1icvD1 GLU 175 HB2 -0.04 -0.01 0.11 -0.04 2.09 2.11 1icvD1 GLU 175 HB3 0.00 0.12 0.14 -0.04 1.99 2.20 1icvD1 GLU 175 HG2 -0.19 0.19 -0.02 -0.04 2.34 2.28 1icvD1 GLU 175 HG3 -0.89 -0.03 -0.19 -0.04 2.34 1.18 1icvD1 PHE 176 H 0.15 0.37 -0.38 -0.55 8.34 7.93 1icvD1 PHE 176 HA -0.00 0.19 0.87 -0.75 4.62 4.93 1icvD1 PHE 176 HB2 0.00 0.03 0.00 -0.04 3.15 3.14 1icvD1 PHE 176 HB3 -0.01 -0.03 0.08 -0.04 3.06 3.06 1icvD1 PHE 176 HD2 -0.01 0.07 -0.05 -0.04 7.28 7.25 1icvD1 PHE 176 HE2 -0.02 -0.03 -0.15 -0.04 7.38 7.14 1icvD1 PHE 176 HZ -0.03 0.02 -0.06 -0.04 7.32 7.21 1icvD1 GLY 177 H 0.04 0.50 -0.21 -0.55 8.43 8.21 1icvD1 GLY 177 HA2 0.04 -0.04 0.34 -0.51 4.01 3.84 1icvD1 GLY 177 HA3 0.04 0.02 0.36 -0.51 4.01 3.91 1icvD1 LEU 178 H 0.10 0.52 -0.14 -0.55 8.37 8.30 1icvD1 LEU 178 HA 0.08 0.15 0.34 -0.75 4.35 4.16 1icvD1 LEU 178 HB2 0.10 -0.05 0.11 -0.04 1.64 1.76 1icvD1 LEU 178 HB3 0.10 0.18 -0.28 -0.04 1.64 1.60 1icvD1 LEU 178 HG 0.05 -0.02 -0.25 -0.04 1.64 1.38 1icvD1 LEU 178 HD13 0.06 0.01 -0.20 -0.04 0.93 0.76 1icvD1 LEU 178 HD23 0.07 -0.03 -0.20 -0.04 0.89 0.69 1icvD1 LYS 179 H 0.05 0.08 -0.04 -0.55 8.42 7.95 1icvD1 LYS 179 HA 0.01 0.21 0.43 -0.75 4.32 4.22 1icvD1 LYS 179 HB2 0.02 -0.04 0.04 -0.04 1.87 1.85 1icvD1 LYS 179 HB3 0.00 0.03 0.02 -0.04 1.79 1.81 1icvD1 LYS 179 HG2 0.04 -0.08 0.05 -0.04 1.46 1.42 1icvD1 LYS 179 HG3 0.02 0.00 0.03 -0.04 1.46 1.47 1icvD1 LYS 179 HD2 0.03 0.37 0.11 -0.04 1.69 2.17 1icvD1 LYS 179 HD3 0.04 -0.09 0.07 -0.04 1.68 1.66 1icvD1 LYS 179 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 1icvD1 LYS 179 HE3 0.01 0.05 -0.08 -0.04 2.99 2.92 1icvD1 GLU 180 H 0.02 0.10 -0.30 -0.55 8.60 7.87 1icvD1 GLU 180 HA -0.00 0.05 0.39 -0.75 4.29 3.98 1icvD1 GLU 180 HB2 0.01 0.04 -0.03 -0.04 2.09 2.07 1icvD1 GLU 180 HB3 0.01 -0.04 0.07 -0.04 1.99 1.98 1icvD1 GLU 180 HG2 0.03 0.42 -0.01 -0.04 2.34 2.73 1icvD1 GLU 180 HG3 0.02 -0.01 0.01 -0.04 2.34 2.32 1icvD1 LYS 181 H 0.03 0.31 -0.39 -0.55 8.42 7.82 1icvD1 LYS 181 HA 0.02 0.10 0.70 -0.75 4.32 4.38 1icvD1 LYS 181 HB2 0.12 0.07 0.07 -0.04 1.87 2.09 1icvD1 LYS 181 HB3 0.11 -0.05 0.08 -0.04 1.79 1.89 1icvD1 LYS 181 HG2 0.03 -0.07 -0.02 -0.04 1.46 1.36 1icvD1 LYS 181 HG3 0.03 0.10 0.02 -0.04 1.46 1.58 1icvD1 LYS 181 HD2 -0.00 0.05 -0.06 -0.04 1.69 1.64 1icvD1 LYS 181 HD3 -0.03 -0.07 -0.02 -0.04 1.68 1.52 1icvD1 LYS 181 HE2 0.02 -0.08 -0.02 -0.04 2.99 2.87 1icvD1 LYS 181 HE3 0.03 0.06 0.00 -0.04 2.99 3.05 1icvD1 GLY 182 H -0.06 0.30 -0.20 -0.55 8.43 7.92 1icvD1 GLY 182 HA2 -0.22 -0.00 0.29 -0.51 4.01 3.57 1icvD1 GLY 182 HA3 -0.43 0.15 0.78 -0.51 4.01 3.99 1icvD1 TYR 183 H 0.01 0.45 0.02 -0.55 8.29 8.23 1icvD1 TYR 183 HA -0.09 0.37 0.93 -0.75 4.56 5.01 1icvD1 TYR 183 HB2 -0.08 -0.08 -0.20 -0.04 3.06 2.66 1icvD1 TYR 183 HB3 -0.06 -0.06 -0.15 -0.04 2.98 2.67 1icvD1 TYR 183 HD2 -0.15 -0.04 -0.53 -0.04 7.15 6.39 1icvD1 TYR 183 HE2 -0.24 0.06 -0.26 -0.04 6.85 6.37 1icvD1 THR 184 H 0.13 0.47 0.18 -0.55 8.28 8.51 1icvD1 THR 184 HA 0.08 -0.04 0.55 -0.75 4.39 4.23 1icvD1 THR 184 HB 0.03 0.04 -0.15 -0.04 4.32 4.20 1icvD1 THR 184 HG23 0.04 0.05 -0.09 -0.04 1.22 1.19 1icvD1 SER 185 H 0.12 0.05 0.09 -0.55 8.46 8.17 1icvD1 SER 185 HA 0.11 0.19 0.54 -0.75 4.49 4.57 1icvD1 SER 185 HB2 0.23 0.04 -0.09 -0.04 3.95 4.09 1icvD1 SER 185 HB3 0.11 -0.00 -0.05 -0.04 3.93 3.95 1icvD1 LEU 186 H 0.18 0.60 0.44 -0.55 8.37 9.04 1icvD1 LEU 186 HA 0.16 0.14 1.00 -0.75 4.35 4.90 1icvD1 LEU 186 HB2 0.09 0.02 0.10 -0.04 1.64 1.82 1icvD1 LEU 186 HB3 0.18 -0.03 0.00 -0.04 1.64 1.75 1icvD1 LEU 186 HG 0.13 0.05 -0.19 -0.04 1.64 1.59 1icvD1 LEU 186 HD13 0.19 0.01 -0.01 -0.04 0.93 1.08 1icvD1 LEU 186 HD23 0.14 0.02 -0.01 -0.04 0.89 0.99 1icvD1 VAL 187 H 0.14 0.26 0.37 -0.55 8.24 8.45 1icvD1 VAL 187 HA 0.23 0.37 0.96 -0.75 4.13 4.94 1icvD1 VAL 187 HB -0.31 -0.06 0.02 -0.04 2.12 1.73 1icvD1 VAL 187 HG13 -0.15 0.03 -0.10 -0.04 0.97 0.71 1icvD1 VAL 187 HG23 -0.51 0.01 -0.25 -0.04 0.95 0.16 1icvD1 VAL 188 H -0.06 0.60 0.31 -0.55 8.24 8.54 1icvD1 VAL 188 HA -0.13 0.20 1.02 -0.75 4.13 4.47 1icvD1 VAL 188 HB -0.41 -0.00 0.05 -0.04 2.12 1.72 1icvD1 VAL 188 HG13 -0.23 0.01 -0.26 -0.04 0.97 0.46 1icvD1 VAL 188 HG23 -1.13 -0.02 -0.24 -0.04 0.95 -0.48 1icvD1 VAL 189 H 0.03 0.77 0.26 -0.55 8.24 8.74 1icvD1 VAL 189 HA 0.03 0.47 1.27 -0.75 4.13 5.14 1icvD1 VAL 189 HB 0.32 -0.04 0.13 -0.04 2.12 2.49 1icvD1 VAL 189 HG13 0.25 -0.00 -0.28 -0.04 0.97 0.89 1icvD1 VAL 189 HG23 0.01 -0.03 -0.19 -0.04 0.95 0.70 1icvD1 PRO 190 HA -0.15 0.12 0.76 -0.51 4.44 4.67 1icvD1 PRO 190 HB2 -0.35 -0.05 0.02 -0.04 2.28 1.85 1icvD1 PRO 190 HB3 -0.43 0.12 -0.01 -0.04 2.02 1.67 1icvD1 PRO 190 HG2 -0.08 0.01 -0.02 -0.04 2.03 1.91 1icvD1 PRO 190 HG3 -0.13 -0.01 -0.13 -0.04 2.03 1.71 1icvD1 PRO 190 HD2 0.02 0.30 0.28 -0.04 3.68 4.23 1icvD1 PRO 190 HD3 -0.05 0.13 -0.24 -0.04 3.65 3.45 1icvD1 VAL 191 H -0.13 0.94 0.45 -0.55 8.24 8.95 1icvD1 VAL 191 HA 0.09 0.27 1.01 -0.75 4.13 4.74 1icvD1 VAL 191 HB -0.03 0.06 0.04 -0.04 2.12 2.14 1icvD1 VAL 191 HG13 0.15 0.03 -0.17 -0.04 0.97 0.93 1icvD1 VAL 191 HG23 -0.08 -0.04 -0.15 -0.04 0.95 0.64 1icvD1 GLY 192 H 0.11 0.74 0.21 -0.55 8.43 8.94 1icvD1 GLY 192 HA2 -0.10 0.02 0.39 -0.51 4.01 3.81 1icvD1 GLY 192 HA3 0.05 -0.06 0.60 -0.51 4.01 4.09 1icvD1 HIS 193 H 0.27 0.29 0.20 -0.55 8.41 8.62 1icvD1 HIS 193 HA 0.08 0.14 1.02 -0.75 4.63 5.12 1icvD1 HIS 193 HB2 0.02 -0.01 0.16 -0.04 3.26 3.39 1icvD1 HIS 193 HB3 -0.06 0.09 0.07 -0.04 3.20 3.25 1icvD1 HIS 193 HD2 0.02 0.01 -0.27 -0.04 6.97 6.69 1icvD1 HIS 193 HE1 -0.00 0.16 0.05 -0.04 7.75 7.91 1icvD1 HIS 194 H 0.17 0.17 0.17 -0.55 8.41 8.37 1icvD1 HIS 194 HA -0.27 0.14 0.59 -0.75 4.63 4.34 1icvD1 HIS 194 HB2 -0.14 -0.01 0.19 -0.04 3.26 3.27 1icvD1 HIS 194 HB3 -0.14 -0.02 0.14 -0.04 3.20 3.14 1icvD1 HIS 194 HD2 -0.03 0.21 -0.13 -0.04 6.97 6.98 1icvD1 HIS 194 HE1 0.02 0.04 0.00 -0.04 7.75 7.77 1icvD1 SER 195 H -0.01 0.46 0.06 -0.55 8.46 8.43 1icvD1 SER 195 HA -0.05 0.20 0.64 -0.75 4.49 4.53 1icvD1 SER 195 HB2 0.02 -0.08 0.04 -0.04 3.95 3.89 1icvD1 SER 195 HB3 0.04 0.11 -0.68 -0.04 3.93 3.36 1icvD1 VAL 196 H 0.01 0.15 0.09 -0.55 8.24 7.95 1icvD1 VAL 196 HA 0.06 0.19 0.41 -0.75 4.13 4.04 1icvD1 VAL 196 HB 0.01 0.01 0.10 -0.04 2.12 2.20 1icvD1 VAL 196 HG13 0.03 -0.01 -0.11 -0.04 0.97 0.84 1icvD1 VAL 196 HG23 0.03 0.02 0.03 -0.04 0.95 0.99 1icvD1 GLU 197 H 0.05 0.01 -0.36 -0.55 8.60 7.75 1icvD1 GLU 197 HA 0.09 0.18 0.47 -0.75 4.29 4.28 1icvD1 GLU 197 HB2 0.06 -0.03 -0.06 -0.04 2.09 2.03 1icvD1 GLU 197 HB3 0.10 0.03 0.07 -0.04 1.99 2.16 1icvD1 GLU 197 HG2 0.07 0.04 -0.01 -0.04 2.34 2.39 1icvD1 GLU 197 HG3 0.07 0.05 -0.04 -0.04 2.34 2.38 1icvD1 ASP 198 H 0.05 0.41 -0.61 -0.55 8.40 7.71 1icvD1 ASP 198 HA -0.19 0.03 0.61 -0.75 4.63 4.32 1icvD1 ASP 198 HB2 -0.08 0.06 0.21 -0.04 2.71 2.85 1icvD1 ASP 198 HB3 0.05 0.26 0.20 -0.04 2.70 3.17 1icvD1 PHE 199 H -0.06 0.41 0.14 -0.55 8.34 8.28 1icvD1 PHE 199 HA -0.01 0.11 0.33 -0.75 4.62 4.30 1icvD1 PHE 199 HB2 0.00 0.02 0.07 -0.04 3.15 3.20 1icvD1 PHE 199 HB3 0.01 0.04 0.08 -0.04 3.06 3.15 1icvD1 PHE 199 HD2 0.02 0.09 -0.08 -0.04 7.28 7.28 1icvD1 PHE 199 HE2 0.05 0.03 0.00 -0.04 7.38 7.42 1icvD1 PHE 199 HZ 0.08 0.02 0.02 -0.04 7.32 7.39 1icvD1 ASN 200 H -0.61 -0.02 -0.34 -0.55 8.53 7.01 1icvD1 ASN 200 HA -0.01 0.13 0.51 -0.75 4.76 4.63 1icvD1 ASN 200 HB2 -0.41 -0.09 0.09 -0.04 2.88 2.43 1icvD1 ASN 200 HB3 -0.11 0.07 0.06 -0.04 2.79 2.78 1icvD1 ASN 200 HD21 0.05 -0.12 0.09 -0.04 7.03 7.01 1icvD1 ASN 200 HD22 0.04 0.76 0.17 -0.04 7.74 8.66 1icvD1 ALA 201 H -0.21 0.35 -0.37 -0.55 8.40 7.63 1icvD1 ALA 201 HA -1.13 0.14 0.39 -0.75 4.34 2.98 1icvD1 ALA 201 HB3 -0.44 -0.01 0.07 -0.04 1.41 0.99 1icvD1 THR 202 H -0.10 0.15 -0.21 -0.55 8.28 7.57 1icvD1 THR 202 HA -0.11 0.29 0.95 -0.75 4.39 4.76 1icvD1 THR 202 HB -0.03 -0.03 0.14 -0.04 4.32 4.36 1icvD1 THR 202 HG23 -0.05 -0.01 -0.10 -0.04 1.22 1.02 1icvD1 LEU 203 H -0.07 0.16 -0.37 -0.55 8.37 7.54 1icvD1 LEU 203 HA 0.00 0.07 0.68 -0.75 4.35 4.34 1icvD1 LEU 203 HB2 0.02 0.04 0.09 -0.04 1.64 1.75 1icvD1 LEU 203 HB3 0.03 0.08 0.01 -0.04 1.64 1.72 1icvD1 LEU 203 HG 0.10 0.15 0.04 -0.04 1.64 1.89 1icvD1 LEU 203 HD13 0.17 -0.04 -0.03 -0.04 0.93 0.99 1icvD1 LEU 203 HD23 0.04 -0.01 0.01 -0.04 0.89 0.89 1icvD1 PRO 204 HA -0.02 0.09 0.53 -0.51 4.44 4.53 1icvD1 PRO 204 HB2 -0.00 0.09 0.04 -0.04 2.28 2.37 1icvD1 PRO 204 HB3 -0.01 -0.01 0.12 -0.04 2.02 2.07 1icvD1 PRO 204 HG2 0.01 0.01 0.07 -0.04 2.03 2.08 1icvD1 PRO 204 HG3 0.00 -0.03 0.08 -0.04 2.03 2.05 1icvD1 PRO 204 HD2 0.01 0.01 0.24 -0.04 3.68 3.90 1icvD1 PRO 204 HD3 -0.00 0.16 0.21 -0.04 3.65 3.97 1icvD1 LYS 205 H -0.01 0.10 0.19 -0.55 8.42 8.15 1icvD1 LYS 205 HA 0.01 0.09 0.50 -0.75 4.32 4.17 1icvD1 LYS 205 HB2 0.00 -0.07 0.07 -0.04 1.87 1.84 1icvD1 LYS 205 HB3 0.01 -0.05 0.05 -0.04 1.79 1.76 1icvD1 LYS 205 HG2 0.01 0.02 0.06 -0.04 1.46 1.50 1icvD1 LYS 205 HG3 -0.01 0.01 0.14 -0.04 1.46 1.56 1icvD1 LYS 205 HD2 0.00 0.28 -0.07 -0.04 1.69 1.86 1icvD1 LYS 205 HD3 0.00 -0.14 0.06 -0.04 1.68 1.56 1icvD1 LYS 205 HE2 0.01 0.06 -0.03 -0.04 2.99 2.99 1icvD1 LYS 205 HE3 0.01 -0.15 -0.00 -0.04 2.99 2.81 1icvD1 SER 206 H 0.02 0.21 0.17 -0.55 8.46 8.31 1icvD1 SER 206 HA 0.01 0.15 0.89 -0.75 4.49 4.79 1icvD1 SER 206 HB2 0.02 0.09 -0.14 -0.04 3.95 3.88 1icvD1 SER 206 HB3 0.02 -0.03 0.06 -0.04 3.93 3.94 1icvD1 ARG 207 H 0.01 0.32 0.16 -0.55 8.46 8.40 1icvD1 ARG 207 HA 0.02 0.11 0.72 -0.75 4.34 4.43 1icvD1 ARG 207 HB2 0.01 -0.01 -0.04 -0.04 1.90 1.81 1icvD1 ARG 207 HB3 0.01 0.02 0.06 -0.04 1.80 1.85 1icvD1 ARG 207 HG2 0.01 -0.06 -0.58 -0.04 1.67 1.00 1icvD1 ARG 207 HG3 0.01 0.01 -0.11 -0.04 1.67 1.54 1icvD1 ARG 207 HD2 0.01 -0.06 0.05 -0.04 3.22 3.18 1icvD1 ARG 207 HD3 0.02 0.13 0.19 -0.04 3.22 3.51 1icvD1 LEU 208 H 0.01 0.10 0.12 -0.55 8.37 8.06 1icvD1 LEU 208 HA 0.01 0.09 0.48 -0.75 4.35 4.18 1icvD1 LEU 208 HB2 0.01 -0.03 0.11 -0.04 1.64 1.70 1icvD1 LEU 208 HB3 0.01 0.07 0.04 -0.04 1.64 1.72 1icvD1 LEU 208 HG 0.01 0.01 0.05 -0.04 1.64 1.67 1icvD1 LEU 208 HD13 0.01 0.00 -0.03 -0.04 0.93 0.87 1icvD1 LEU 208 HD23 0.01 0.00 0.01 -0.04 0.89 0.87 1icvD1 PRO 209 HA 0.01 0.14 0.54 -0.51 4.44 4.62 1icvD1 PRO 209 HB2 0.01 -0.10 0.03 -0.04 2.28 2.18 1icvD1 PRO 209 HB3 0.01 0.05 0.13 -0.04 2.02 2.17 1icvD1 PRO 209 HG2 0.01 0.05 0.09 -0.04 2.03 2.13 1icvD1 PRO 209 HG3 0.01 0.12 0.09 -0.04 2.03 2.21 1icvD1 PRO 209 HD2 0.01 0.06 0.21 -0.04 3.68 3.92 1icvD1 PRO 209 HD3 0.01 0.16 0.25 -0.04 3.65 4.04 1icvD1 GLN 210 H 0.01 0.20 0.18 -0.55 8.47 8.31 1icvD1 GLN 210 HA 0.01 0.09 0.40 -0.75 4.36 4.11 1icvD1 GLN 210 HB2 0.01 -0.01 0.09 -0.04 2.15 2.20 1icvD1 GLN 210 HB3 0.01 0.04 0.04 -0.04 2.02 2.06 1icvD1 GLN 210 HG2 0.01 0.05 0.01 -0.04 2.40 2.43 1icvD1 GLN 210 HG3 0.01 0.00 0.09 -0.04 2.39 2.45 1icvD1 GLN 210 HE21 0.01 0.00 -0.02 -0.04 6.97 6.92 1icvD1 GLN 210 HE22 0.01 0.04 -0.01 -0.04 7.69 7.68 1icvD1 ASN 211 H 0.01 0.04 -0.24 -0.55 8.53 7.79 1icvD1 ASN 211 HA 0.01 0.16 0.38 -0.75 4.76 4.55 1icvD1 ASN 211 HB2 0.01 0.05 0.10 -0.04 2.88 2.99 1icvD1 ASN 211 HB3 0.01 -0.03 0.08 -0.04 2.79 2.80 1icvD1 ASN 211 HD21 0.01 0.01 -0.02 -0.04 7.03 6.99 1icvD1 ASN 211 HD22 0.00 0.01 0.00 -0.04 7.74 7.71 1icvD1 ILE 212 H 0.01 0.28 -0.64 -0.55 8.25 7.35 1icvD1 ILE 212 HA 0.01 0.17 0.82 -0.75 4.18 4.42 1icvD1 ILE 212 HB 0.01 0.12 0.11 -0.04 1.89 2.08 1icvD1 ILE 212 HG12 0.01 -0.11 -0.09 -0.04 1.49 1.25 1icvD1 ILE 212 HG13 0.01 -0.02 0.02 -0.04 1.21 1.18 1icvD1 ILE 212 HG23 0.01 -0.01 -0.15 -0.04 0.93 0.75 1icvD1 ILE 212 HD13 0.01 0.02 -0.04 -0.04 0.88 0.83 1icvD1 THR 213 H 0.01 0.22 0.06 -0.55 8.28 8.02 1icvD1 THR 213 HA 0.01 0.18 0.67 -0.75 4.39 4.49 1icvD1 THR 213 HB 0.01 -0.01 0.07 -0.04 4.32 4.35 1icvD1 THR 213 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.13 1icvD1 LEU 214 H 0.01 0.73 0.03 -0.55 8.37 8.60 1icvD1 LEU 214 HA 0.01 0.17 1.06 -0.75 4.35 4.84 1icvD1 LEU 214 HB2 0.01 -0.04 -0.15 -0.04 1.64 1.42 1icvD1 LEU 214 HB3 0.01 -0.02 0.03 -0.04 1.64 1.61 1icvD1 LEU 214 HG 0.01 0.03 0.02 -0.04 1.64 1.66 1icvD1 LEU 214 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 1icvD1 LEU 214 HD23 0.01 -0.01 -0.39 -0.04 0.89 0.45 1icvD1 THR 215 H 0.01 0.23 0.14 -0.55 8.28 8.10 1icvD1 THR 215 HA 0.01 0.18 0.91 -0.75 4.39 4.73 1icvD1 THR 215 HB 0.01 -0.03 0.03 -0.04 4.32 4.28 1icvD1 THR 215 HG23 0.01 -0.00 -0.16 -0.04 1.22 1.03 1icvD1 GLU 216 H 0.01 0.22 0.13 -0.55 8.60 8.41 1icvD1 GLU 216 HA 0.01 0.14 0.89 -0.75 4.29 4.58 1icvD1 GLU 216 HB2 0.01 0.02 0.06 -0.04 2.09 2.14 1icvD1 GLU 216 HB3 0.01 -0.02 -0.01 -0.04 1.99 1.93 1icvD1 GLU 216 HG2 0.01 0.03 -0.10 -0.04 2.34 2.24 1icvD1 GLU 216 HG3 0.01 -0.03 -0.31 -0.04 2.34 1.96 1icvD1 VAL 217 H 0.01 0.13 0.05 -0.55 8.24 7.87 1icvD1 VAL 217 HA 0.01 0.23 0.60 -0.75 4.13 4.21 1icvD1 VAL 217 HB 0.01 0.01 0.04 -0.04 2.12 2.13 1icvD1 VAL 217 HG13 0.01 0.01 -0.32 -0.04 0.97 0.62 1icvD1 VAL 217 HG23 0.01 0.01 -0.01 -0.04 0.95 0.92