============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. HIS 3 0.900 60.665 66.346 92.646 -99.200 -91.000 PHE 10 1.000 63.085 90.508 85.208 -99.200 -91.000 TYR 11 0.840 65.607 97.855 88.391 -99.200 -91.000 PHE 20 1.000 62.503 86.898 95.496 -99.200 -91.000 PHE 22 1.000 61.804 80.761 95.893 -99.200 -91.000 PHE 24 1.000 58.320 71.030 92.727 -99.200 -91.000 PHE 30 1.000 57.091 82.794 96.302 -99.200 -91.000 HIS 31 0.900 53.779 87.087 90.461 -99.200 -91.000 TRP 41 1.040 50.754 82.378 98.065 -99.200 -91.000 TRP6 41 1.020 52.752 81.253 98.641 -99.200 -91.000 PHE 46 1.000 50.785 76.013 94.427 -99.200 -91.000 PHE 49 1.000 48.826 72.485 101.661 -99.200 -91.000 PHE 52 1.000 59.470 85.474 99.887 -99.200 -91.000 PHE 106 1.000 55.399 78.055 75.694 -99.200 -91.000 PHE 110 1.000 59.821 86.456 76.055 -99.200 -91.000 TRP 119 1.040 44.609 86.619 74.762 -99.200 -91.000 TRP6 119 1.020 44.966 84.599 73.569 -99.200 -91.000 PHE 135 1.000 58.132 89.474 80.955 -99.200 -91.000 HIS 141 0.900 70.705 83.160 76.651 -99.200 -91.000 PHE 143 1.000 63.895 86.514 81.432 -99.200 -91.000 PHE 146 1.000 52.969 78.917 79.985 -99.200 -91.000 HIS 147 0.900 49.886 87.748 77.858 -99.200 -91.000 TYR 148 0.840 47.071 81.018 81.066 -99.200 -91.000 PHE 151 1.000 37.884 79.180 73.047 -99.200 -91.000 PHE 158 1.000 38.919 85.758 62.274 -99.200 -91.000 TYR 159 0.840 38.557 83.154 69.552 -99.200 -91.000 HIS 165 0.900 61.230 90.617 72.458 -99.200 -91.000 TRP 166 1.040 62.029 97.007 72.460 -99.200 -91.000 TRP6 166 1.020 63.387 97.497 74.343 -99.200 -91.000 HIS 175 0.900 43.524 82.698 62.328 -99.200 -91.000 TRP 176 1.040 43.007 77.490 68.411 -99.200 -91.000 TRP6 176 1.020 40.658 77.370 68.839 -99.200 -91.000 PHE 178 1.000 35.353 73.390 67.396 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r5vA1 GLU 3 HA -0.10 -0.08 0.20 -0.75 4.29 3.56 1r5vA1 GLU 3 HB2 0.10 -0.02 0.05 -0.04 2.09 2.17 1r5vA1 GLU 3 HB3 0.13 0.00 -0.15 -0.04 1.99 1.94 1r5vA1 GLU 3 HG2 0.16 -0.01 -0.02 -0.04 2.34 2.43 1r5vA1 GLU 3 HG3 0.10 0.00 0.01 -0.04 2.34 2.41 1r5vA1 GLU 4 H -0.28 0.13 0.10 -0.55 8.60 8.01 1r5vA1 GLU 4 HA -0.10 0.16 0.85 -0.75 4.29 4.44 1r5vA1 GLU 4 HB2 -0.15 -0.03 0.15 -0.04 2.09 2.02 1r5vA1 GLU 4 HB3 -0.11 -0.00 -0.01 -0.04 1.99 1.83 1r5vA1 GLU 4 HG2 -0.06 0.05 -0.11 -0.04 2.34 2.18 1r5vA1 GLU 4 HG3 -0.06 -0.02 0.00 -0.04 2.34 2.22 1r5vA1 HIS 5 H 0.00 0.32 0.20 -0.55 8.41 8.39 1r5vA1 HIS 5 HA -0.14 0.12 0.64 -0.75 4.63 4.50 1r5vA1 HIS 5 HB2 0.06 0.02 -0.12 -0.04 3.26 3.19 1r5vA1 HIS 5 HB3 -0.02 -0.08 0.02 -0.04 3.20 3.08 1r5vA1 HIS 5 HD2 0.08 0.05 -0.29 -0.04 6.97 6.76 1r5vA1 HIS 5 HE1 0.11 -0.02 -0.01 -0.04 7.75 7.78 1r5vA1 THR 6 H -0.17 0.17 0.16 -0.55 8.28 7.90 1r5vA1 THR 6 HA 0.02 0.19 0.80 -0.75 4.39 4.65 1r5vA1 THR 6 HB -0.08 -0.13 0.04 -0.04 4.32 4.12 1r5vA1 THR 6 HG23 -0.02 0.01 -0.20 -0.04 1.22 0.97 1r5vA1 ILE 7 H 0.06 0.27 0.14 -0.55 8.25 8.18 1r5vA1 ILE 7 HA 0.15 0.33 1.19 -0.75 4.18 5.09 1r5vA1 ILE 7 HB 0.16 -0.01 0.16 -0.04 1.89 2.16 1r5vA1 ILE 7 HG12 0.42 0.04 -0.02 -0.04 1.49 1.89 1r5vA1 ILE 7 HG13 0.24 -0.10 -0.21 -0.04 1.21 1.10 1r5vA1 ILE 7 HG23 0.32 -0.00 -0.12 -0.04 0.93 1.09 1r5vA1 ILE 7 HD13 0.18 0.01 -0.04 -0.04 0.88 0.99 1r5vA1 ILE 8 H 0.02 0.63 0.28 -0.55 8.25 8.63 1r5vA1 ILE 8 HA -0.09 0.23 1.08 -0.75 4.18 4.64 1r5vA1 ILE 8 HB -0.07 -0.09 0.05 -0.04 1.89 1.74 1r5vA1 ILE 8 HG12 -0.05 0.09 -0.14 -0.04 1.49 1.35 1r5vA1 ILE 8 HG13 -0.03 -0.14 -0.41 -0.04 1.21 0.59 1r5vA1 ILE 8 HG23 -0.12 0.02 -0.22 -0.04 0.93 0.57 1r5vA1 ILE 8 HD13 -0.04 0.01 -0.18 -0.04 0.88 0.63 1r5vA1 GLN 9 H -0.28 0.26 0.18 -0.55 8.47 8.09 1r5vA1 GLN 9 HA -0.98 0.26 1.10 -0.75 4.36 3.98 1r5vA1 GLN 9 HB2 -1.44 -0.04 0.03 -0.04 2.15 0.67 1r5vA1 GLN 9 HB3 -0.46 -0.00 0.17 -0.04 2.02 1.69 1r5vA1 GLN 9 HG2 -1.31 0.07 0.03 -0.04 2.40 1.15 1r5vA1 GLN 9 HG3 -0.51 -0.05 -0.03 -0.04 2.39 1.76 1r5vA1 GLN 9 HE21 -0.37 -0.03 -0.24 -0.04 6.97 6.30 1r5vA1 GLN 9 HE22 -1.71 -0.04 -0.12 -0.04 7.69 5.78 1r5vA1 ALA 10 H -0.49 0.61 0.32 -0.55 8.40 8.30 1r5vA1 ALA 10 HA -0.17 0.21 0.98 -0.75 4.34 4.61 1r5vA1 ALA 10 HB3 -0.06 0.01 -0.07 -0.04 1.41 1.24 1r5vA1 GLU 11 H -0.01 0.34 0.22 -0.55 8.60 8.61 1r5vA1 GLU 11 HA -0.10 0.23 0.68 -0.75 4.29 4.35 1r5vA1 GLU 11 HB2 0.11 0.07 0.22 -0.04 2.09 2.46 1r5vA1 GLU 11 HB3 -0.16 -0.05 -0.12 -0.04 1.99 1.62 1r5vA1 GLU 11 HG2 -0.01 -0.03 0.01 -0.04 2.34 2.27 1r5vA1 GLU 11 HG3 0.09 0.02 -0.19 -0.04 2.34 2.22 1r5vA1 PHE 12 H -0.20 0.40 0.41 -0.55 8.34 8.39 1r5vA1 PHE 12 HA 0.09 0.13 0.56 -0.75 4.62 4.65 1r5vA1 PHE 12 HB2 0.05 0.03 0.11 -0.04 3.15 3.30 1r5vA1 PHE 12 HB3 0.10 0.12 -0.19 -0.04 3.06 3.05 1r5vA1 PHE 12 HD2 0.03 0.02 -0.43 -0.04 7.28 6.87 1r5vA1 PHE 12 HE2 -0.18 0.04 -0.17 -0.04 7.38 7.04 1r5vA1 PHE 12 HZ -0.33 0.02 -0.09 -0.04 7.32 6.88 1r5vA1 TYR 13 H 0.37 0.33 0.20 -0.55 8.29 8.63 1r5vA1 TYR 13 HA 0.17 0.22 0.86 -0.75 4.56 5.06 1r5vA1 TYR 13 HB2 0.08 -0.03 -0.19 -0.04 3.06 2.88 1r5vA1 TYR 13 HB3 0.09 0.04 -0.07 -0.04 2.98 3.01 1r5vA1 TYR 13 HD2 0.05 -0.01 -0.14 -0.04 7.15 7.01 1r5vA1 TYR 13 HE2 0.04 0.00 -0.18 -0.04 6.85 6.67 1r5vA1 LEU 14 H -0.47 0.66 0.28 -0.55 8.37 8.29 1r5vA1 LEU 14 HA -0.11 0.22 1.09 -0.75 4.35 4.80 1r5vA1 LEU 14 HB2 -0.23 0.03 -0.07 -0.04 1.64 1.33 1r5vA1 LEU 14 HB3 -0.16 -0.03 0.11 -0.04 1.64 1.51 1r5vA1 LEU 14 HG -0.14 -0.10 -0.32 -0.04 1.64 1.04 1r5vA1 LEU 14 HD13 -0.19 0.01 0.04 -0.04 0.93 0.75 1r5vA1 LEU 14 HD23 -0.34 0.01 -0.16 -0.04 0.89 0.36 1r5vA1 LEU 15 H -0.05 0.35 0.23 -0.55 8.37 8.36 1r5vA1 LEU 15 HA -0.05 -0.06 0.79 -0.75 4.35 4.29 1r5vA1 LEU 15 HB2 0.05 0.05 0.06 -0.04 1.64 1.75 1r5vA1 LEU 15 HB3 0.05 0.06 0.03 -0.04 1.64 1.74 1r5vA1 LEU 15 HG 0.15 -0.02 -0.24 -0.04 1.64 1.48 1r5vA1 LEU 15 HD13 0.12 0.02 -0.05 -0.04 0.93 0.97 1r5vA1 LEU 15 HD23 0.11 0.00 0.01 -0.04 0.89 0.97 1r5vA1 PRO 16 HA 0.04 0.05 0.38 -0.51 4.44 4.40 1r5vA1 PRO 16 HB2 0.05 0.06 0.06 -0.04 2.28 2.41 1r5vA1 PRO 16 HB3 0.05 0.04 0.10 -0.04 2.02 2.17 1r5vA1 PRO 16 HG2 0.15 0.03 -0.02 -0.04 2.03 2.15 1r5vA1 PRO 16 HG3 0.08 0.06 0.06 -0.04 2.03 2.19 1r5vA1 PRO 16 HD2 0.27 0.12 0.36 -0.04 3.68 4.39 1r5vA1 PRO 16 HD3 0.10 0.13 0.16 -0.04 3.65 4.00 1r5vA1 ASP 17 H 0.00 0.15 -0.22 -0.55 8.40 7.79 1r5vA1 ASP 17 HA 0.01 0.09 0.30 -0.75 4.63 4.28 1r5vA1 ASP 17 HB2 -0.11 -0.02 -0.11 -0.04 2.71 2.43 1r5vA1 ASP 17 HB3 -0.06 0.03 0.02 -0.04 2.70 2.65 1r5vA1 LYS 18 H -0.11 0.08 -0.26 -0.55 8.42 7.57 1r5vA1 LYS 18 HA -0.19 0.00 0.32 -0.75 4.32 3.70 1r5vA1 LYS 18 HB2 0.03 0.23 -0.03 -0.04 1.87 2.06 1r5vA1 LYS 18 HB3 0.10 -0.08 0.26 -0.04 1.79 2.02 1r5vA1 LYS 18 HG2 0.14 -0.06 0.02 -0.04 1.46 1.52 1r5vA1 LYS 18 HG3 0.05 0.18 -0.08 -0.04 1.46 1.57 1r5vA1 LYS 18 HD2 0.06 0.02 0.00 -0.04 1.69 1.73 1r5vA1 LYS 18 HD3 0.09 -0.04 0.03 -0.04 1.68 1.72 1r5vA1 LYS 18 HE2 0.09 -0.02 0.00 -0.04 2.99 3.02 1r5vA1 LYS 18 HE3 0.06 0.02 0.01 -0.04 2.99 3.04 1r5vA1 ARG 19 H -0.33 0.28 0.07 -0.55 8.46 7.93 1r5vA1 ARG 19 HA -0.02 0.22 1.10 -0.75 4.34 4.88 1r5vA1 ARG 19 HB2 -0.06 -0.06 -0.01 -0.04 1.90 1.72 1r5vA1 ARG 19 HB3 0.01 0.03 -0.06 -0.04 1.80 1.75 1r5vA1 ARG 19 HG2 0.01 -0.03 0.03 -0.04 1.67 1.64 1r5vA1 ARG 19 HG3 -0.02 0.22 -0.44 -0.04 1.67 1.39 1r5vA1 ARG 19 HD2 -0.05 -0.06 -0.09 -0.04 3.22 2.98 1r5vA1 ARG 19 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.16 1r5vA1 GLY 20 H 0.03 0.17 0.24 -0.55 8.43 8.33 1r5vA1 GLY 20 HA2 -0.07 0.34 1.10 -0.51 4.01 4.87 1r5vA1 GLY 20 HA3 0.14 -0.00 0.41 -0.51 4.01 4.04 1r5vA1 GLU 21 H -0.45 0.48 0.42 -0.55 8.60 8.49 1r5vA1 GLU 21 HA -0.14 0.10 0.78 -0.75 4.29 4.29 1r5vA1 GLU 21 HB2 -0.57 0.08 -0.21 -0.04 2.09 1.35 1r5vA1 GLU 21 HB3 -1.37 -0.01 -0.02 -0.04 1.99 0.55 1r5vA1 GLU 21 HG2 -0.13 0.00 -0.13 -0.04 2.34 2.05 1r5vA1 GLU 21 HG3 -0.10 -0.02 0.09 -0.04 2.34 2.28 1r5vA1 PHE 22 H 0.07 0.24 0.23 -0.55 8.34 8.33 1r5vA1 PHE 22 HA -0.08 0.33 0.94 -0.75 4.62 5.06 1r5vA1 PHE 22 HB2 -0.00 0.07 -0.08 -0.04 3.15 3.09 1r5vA1 PHE 22 HB3 0.02 -0.11 0.14 -0.04 3.06 3.07 1r5vA1 PHE 22 HD2 0.00 -0.03 -0.15 -0.04 7.28 7.06 1r5vA1 PHE 22 HE2 0.06 -0.00 -0.11 -0.04 7.38 7.29 1r5vA1 PHE 22 HZ 0.41 0.01 -0.09 -0.04 7.32 7.60 1r5vA1 MET 23 H -0.47 0.75 0.43 -0.55 8.47 8.64 1r5vA1 MET 23 HA -0.31 0.08 0.86 -0.75 4.52 4.40 1r5vA1 MET 23 HB2 -0.09 0.12 0.24 -0.04 2.15 2.38 1r5vA1 MET 23 HB3 -0.00 -0.07 -0.09 -0.04 2.03 1.83 1r5vA1 MET 23 HG2 0.01 0.06 -0.12 -0.04 2.63 2.54 1r5vA1 MET 23 HG3 -0.09 0.02 -0.05 -0.04 2.56 2.40 1r5vA1 MET 23 HE3 0.03 0.03 -0.16 -0.04 2.10 1.96 1r5vA1 PHE 24 H -0.44 0.59 0.46 -0.55 8.34 8.40 1r5vA1 PHE 24 HA -0.25 0.34 1.24 -0.75 4.62 5.19 1r5vA1 PHE 24 HB2 -0.73 -0.08 0.12 -0.04 3.15 2.42 1r5vA1 PHE 24 HB3 -0.07 0.02 -0.04 -0.04 3.06 2.93 1r5vA1 PHE 24 HD2 -0.32 -0.04 -0.19 -0.04 7.28 6.69 1r5vA1 PHE 24 HE2 0.13 -0.01 -0.10 -0.04 7.38 7.36 1r5vA1 PHE 24 HZ 0.16 0.01 -0.05 -0.04 7.32 7.39 1r5vA1 ASP 25 H -0.02 0.75 0.41 -0.55 8.40 8.99 1r5vA1 ASP 25 HA 0.11 0.22 0.88 -0.75 4.63 5.08 1r5vA1 ASP 25 HB2 0.01 0.03 -0.19 -0.04 2.71 2.52 1r5vA1 ASP 25 HB3 -0.03 0.04 0.09 -0.04 2.70 2.76 1r5vA1 PHE 26 H 0.21 0.83 0.26 -0.55 8.34 9.08 1r5vA1 PHE 26 HA 0.05 0.28 1.09 -0.75 4.62 5.29 1r5vA1 PHE 26 HB2 0.04 -0.03 -0.03 -0.04 3.15 3.09 1r5vA1 PHE 26 HB3 0.03 0.04 0.12 -0.04 3.06 3.21 1r5vA1 PHE 26 HD2 -0.01 -0.01 -0.05 -0.04 7.28 7.18 1r5vA1 PHE 26 HE2 -0.13 0.00 -0.07 -0.04 7.38 7.14 1r5vA1 PHE 26 HZ -0.55 0.03 -0.05 -0.04 7.32 6.71 1r5vA1 ASP 27 H -0.36 0.68 0.30 -0.55 8.40 8.48 1r5vA1 ASP 27 HA -0.21 0.01 0.36 -0.75 4.63 4.03 1r5vA1 ASP 27 HB2 -0.47 0.11 -0.11 -0.04 2.71 2.19 1r5vA1 ASP 27 HB3 -0.18 0.03 0.24 -0.04 2.70 2.75 1r5vA1 GLY 28 H -0.04 0.03 -0.41 -0.55 8.43 7.46 1r5vA1 GLY 28 HA2 0.03 0.02 0.20 -0.51 4.01 3.74 1r5vA1 GLY 28 HA3 0.02 0.18 0.61 -0.51 4.01 4.32 1r5vA1 ASP 29 H 0.08 0.51 -0.25 -0.55 8.40 8.18 1r5vA1 ASP 29 HA 0.10 0.19 0.99 -0.75 4.63 5.16 1r5vA1 ASP 29 HB2 0.17 0.07 0.04 -0.04 2.71 2.95 1r5vA1 ASP 29 HB3 0.14 0.02 -0.01 -0.04 2.70 2.80 1r5vA1 GLU 30 H 0.12 0.15 0.13 -0.55 8.60 8.45 1r5vA1 GLU 30 HA 0.13 0.16 0.61 -0.75 4.29 4.43 1r5vA1 GLU 30 HB2 0.12 0.03 0.07 -0.04 2.09 2.27 1r5vA1 GLU 30 HB3 0.14 -0.01 0.12 -0.04 1.99 2.20 1r5vA1 GLU 30 HG2 0.20 -0.06 -0.54 -0.04 2.34 1.89 1r5vA1 GLU 30 HG3 0.10 0.09 -0.02 -0.04 2.34 2.46 1r5vA1 ILE 31 H 0.16 0.75 0.44 -0.55 8.25 9.04 1r5vA1 ILE 31 HA 0.41 0.12 0.72 -0.75 4.18 4.68 1r5vA1 ILE 31 HB 0.27 -0.05 0.10 -0.04 1.89 2.17 1r5vA1 ILE 31 HG12 0.13 0.04 -0.07 -0.04 1.49 1.55 1r5vA1 ILE 31 HG13 0.24 -0.01 -0.20 -0.04 1.21 1.20 1r5vA1 ILE 31 HG23 0.39 -0.01 -0.11 -0.04 0.93 1.15 1r5vA1 ILE 31 HD13 0.19 -0.00 -0.13 -0.04 0.88 0.89 1r5vA1 PHE 32 H -0.05 0.30 0.36 -0.55 8.34 8.41 1r5vA1 PHE 32 HA 0.06 0.15 0.56 -0.75 4.62 4.64 1r5vA1 PHE 32 HB2 -0.62 0.07 -0.10 -0.04 3.15 2.46 1r5vA1 PHE 32 HB3 -0.10 0.09 -0.20 -0.04 3.06 2.81 1r5vA1 PHE 32 HD2 -0.22 0.03 -0.30 -0.04 7.28 6.75 1r5vA1 PHE 32 HE2 -0.75 0.01 -0.20 -0.04 7.38 6.40 1r5vA1 PHE 32 HZ -0.94 0.02 -0.17 -0.04 7.32 6.19 1r5vA1 HIS 33 H -0.18 0.61 0.39 -0.55 8.41 8.68 1r5vA1 HIS 33 HA -0.17 0.19 0.96 -0.75 4.63 4.86 1r5vA1 HIS 33 HB2 -0.01 0.06 0.17 -0.04 3.26 3.45 1r5vA1 HIS 33 HB3 -0.03 -0.02 -0.04 -0.04 3.20 3.06 1r5vA1 HIS 33 HD2 0.03 0.07 -0.49 -0.04 6.97 6.54 1r5vA1 HIS 33 HE1 0.04 0.06 -0.05 -0.04 7.75 7.76 1r5vA1 VAL 34 H 0.23 0.58 0.35 -0.55 8.24 8.84 1r5vA1 VAL 34 HA 0.02 0.22 1.09 -0.75 4.13 4.70 1r5vA1 VAL 34 HB 0.12 -0.01 0.07 -0.04 2.12 2.26 1r5vA1 VAL 34 HG13 0.04 0.00 -0.41 -0.04 0.97 0.56 1r5vA1 VAL 34 HG23 0.19 -0.01 -0.17 -0.04 0.95 0.91 1r5vA1 ASP 35 H 0.01 0.64 0.27 -0.55 8.40 8.77 1r5vA1 ASP 35 HA 0.15 0.09 0.62 -0.75 4.63 4.74 1r5vA1 ASP 35 HB2 0.07 0.10 0.11 -0.04 2.71 2.95 1r5vA1 ASP 35 HB3 0.04 -0.09 0.18 -0.04 2.70 2.79 1r5vA1 ILE 36 H 0.08 0.26 0.23 -0.55 8.25 8.27 1r5vA1 ILE 36 HA 0.04 0.05 0.27 -0.75 4.18 3.79 1r5vA1 ILE 36 HB 0.05 -0.02 0.13 -0.04 1.89 2.02 1r5vA1 ILE 36 HG12 0.05 0.04 0.20 -0.04 1.49 1.74 1r5vA1 ILE 36 HG13 0.04 0.02 -0.02 -0.04 1.21 1.21 1r5vA1 ILE 36 HG23 0.05 0.01 -0.04 -0.04 0.93 0.90 1r5vA1 ILE 36 HD13 0.06 -0.04 -0.14 -0.04 0.88 0.72 1r5vA1 GLU 37 H 0.05 0.08 -0.03 -0.55 8.60 8.15 1r5vA1 GLU 37 HA 0.03 0.11 0.39 -0.75 4.29 4.07 1r5vA1 GLU 37 HB2 0.04 -0.06 0.05 -0.04 2.09 2.07 1r5vA1 GLU 37 HB3 0.03 0.07 0.03 -0.04 1.99 2.08 1r5vA1 GLU 37 HG2 0.05 -0.13 0.15 -0.04 2.34 2.37 1r5vA1 GLU 37 HG3 0.04 0.04 0.06 -0.04 2.34 2.45 1r5vA1 LYS 38 H 0.04 0.01 -0.16 -0.55 8.42 7.74 1r5vA1 LYS 38 HA 0.02 0.17 0.55 -0.75 4.32 4.30 1r5vA1 LYS 38 HB2 0.03 -0.05 0.00 -0.04 1.87 1.80 1r5vA1 LYS 38 HB3 0.02 0.04 0.08 -0.04 1.79 1.88 1r5vA1 LYS 38 HG2 0.03 0.06 -0.03 -0.04 1.46 1.47 1r5vA1 LYS 38 HG3 0.03 -0.10 0.01 -0.04 1.46 1.36 1r5vA1 LYS 38 HD2 0.04 -0.02 0.00 -0.04 1.69 1.67 1r5vA1 LYS 38 HD3 0.03 0.03 0.00 -0.04 1.68 1.69 1r5vA1 LYS 38 HE2 0.03 0.02 -0.01 -0.04 2.99 2.99 1r5vA1 LYS 38 HE3 0.03 -0.02 -0.00 -0.04 2.99 2.97 1r5vA1 SER 39 H 0.02 0.23 -0.59 -0.55 8.46 7.58 1r5vA1 SER 39 HA 0.01 0.03 0.26 -0.75 4.49 4.04 1r5vA1 SER 39 HB2 0.00 0.08 -0.06 -0.04 3.95 3.93 1r5vA1 SER 39 HB3 0.00 0.17 -0.12 -0.04 3.93 3.93 1r5vA1 GLU 40 H 0.01 0.22 -0.03 -0.55 8.60 8.26 1r5vA1 GLU 40 HA -0.00 0.12 0.84 -0.75 4.29 4.49 1r5vA1 GLU 40 HB2 -0.01 0.03 0.07 -0.04 2.09 2.14 1r5vA1 GLU 40 HB3 0.00 0.15 -0.09 -0.04 1.99 2.01 1r5vA1 GLU 40 HG2 0.01 0.01 -0.29 -0.04 2.34 2.02 1r5vA1 GLU 40 HG3 -0.00 -0.11 -0.12 -0.04 2.34 2.06 1r5vA1 THR 41 H -0.06 0.18 0.18 -0.55 8.28 8.03 1r5vA1 THR 41 HA -0.16 0.12 0.68 -0.75 4.39 4.27 1r5vA1 THR 41 HB -0.30 0.03 0.15 -0.04 4.32 4.17 1r5vA1 THR 41 HG23 -1.45 -0.01 -0.23 -0.04 1.22 -0.51 1r5vA1 ILE 42 H -0.34 0.69 0.37 -0.55 8.25 8.42 1r5vA1 ILE 42 HA -0.14 0.17 0.97 -0.75 4.18 4.43 1r5vA1 ILE 42 HB -0.84 -0.05 0.17 -0.04 1.89 1.13 1r5vA1 ILE 42 HG12 -0.20 -0.02 -0.10 -0.04 1.49 1.12 1r5vA1 ILE 42 HG13 -0.08 -0.02 -0.04 -0.04 1.21 1.04 1r5vA1 ILE 42 HG23 -0.00 0.03 -0.11 -0.04 0.93 0.81 1r5vA1 ILE 42 HD13 -0.03 0.06 -0.17 -0.04 0.88 0.70 1r5vA1 TRP 43 H 0.17 0.17 0.06 -0.55 7.97 7.82 1r5vA1 TRP 43 HA 0.22 0.14 0.73 -0.75 4.62 4.95 1r5vA1 TRP 43 HB2 0.03 -0.02 -0.03 -0.04 3.23 3.17 1r5vA1 TRP 43 HB3 0.16 0.07 0.04 -0.04 3.23 3.46 1r5vA1 TRP 43 HD1 0.01 0.02 0.05 -0.04 7.22 7.26 1r5vA1 TRP 43 HE1 -0.03 0.04 0.03 -0.04 10.20 10.20 1r5vA1 TRP 43 HE3 0.30 0.17 -0.07 -0.04 7.59 7.94 1r5vA1 TRP 43 HZ2 -0.12 -0.05 -0.11 -0.04 7.44 7.13 1r5vA1 TRP 43 HZ3 -0.09 -0.01 -0.21 -0.04 7.13 6.78 1r5vA1 TRP 43 HH2 -0.27 -0.04 -0.41 -0.04 7.19 6.43 1r5vA1 ARG 44 H 0.42 0.55 0.14 -0.55 8.46 9.02 1r5vA1 ARG 44 HA 0.13 0.03 0.34 -0.75 4.34 4.09 1r5vA1 ARG 44 HB2 0.24 -0.09 -0.18 -0.04 1.90 1.83 1r5vA1 ARG 44 HB3 0.23 0.08 0.06 -0.04 1.80 2.13 1r5vA1 ARG 44 HG2 0.11 0.02 0.01 -0.04 1.67 1.78 1r5vA1 ARG 44 HG3 0.02 -0.03 -0.10 -0.04 1.67 1.52 1r5vA1 ARG 44 HD2 0.10 0.02 0.06 -0.04 3.22 3.36 1r5vA1 ARG 44 HD3 0.14 -0.06 -0.02 -0.04 3.22 3.24 1r5vA1 LEU 45 H -0.26 0.17 -0.15 -0.55 8.37 7.59 1r5vA1 LEU 45 HA -0.23 0.19 0.83 -0.75 4.35 4.38 1r5vA1 LEU 45 HB2 -2.06 -0.01 0.09 -0.04 1.64 -0.38 1r5vA1 LEU 45 HB3 -0.57 -0.07 -0.01 -0.04 1.64 0.95 1r5vA1 LEU 45 HG -0.33 0.02 -0.21 -0.04 1.64 1.07 1r5vA1 LEU 45 HD13 -0.19 0.01 -0.03 -0.04 0.93 0.67 1r5vA1 LEU 45 HD23 -0.17 0.06 0.02 -0.04 0.89 0.76 1r5vA1 GLU 46 H -0.11 0.24 0.07 -0.55 8.60 8.25 1r5vA1 GLU 46 HA 0.00 0.07 0.33 -0.75 4.29 3.95 1r5vA1 GLU 46 HB2 -0.06 -0.03 0.10 -0.04 2.09 2.06 1r5vA1 GLU 46 HB3 -0.03 0.04 0.06 -0.04 1.99 2.03 1r5vA1 GLU 46 HG2 -0.03 0.04 0.05 -0.04 2.34 2.37 1r5vA1 GLU 46 HG3 -0.01 0.06 0.07 -0.04 2.34 2.41 1r5vA1 GLU 47 H -0.12 0.10 -0.17 -0.55 8.60 7.86 1r5vA1 GLU 47 HA -0.02 0.05 0.31 -0.75 4.29 3.88 1r5vA1 GLU 47 HB2 0.12 0.05 -0.00 -0.04 2.09 2.21 1r5vA1 GLU 47 HB3 -0.00 0.02 0.07 -0.04 1.99 2.03 1r5vA1 GLU 47 HG2 -0.19 -0.13 -0.08 -0.04 2.34 1.90 1r5vA1 GLU 47 HG3 -0.08 0.05 -0.14 -0.04 2.34 2.13 1r5vA1 PHE 48 H -0.17 0.48 -0.42 -0.55 8.34 7.68 1r5vA1 PHE 48 HA -0.13 0.03 0.36 -0.75 4.62 4.13 1r5vA1 PHE 48 HB2 -0.13 0.09 0.13 -0.04 3.15 3.21 1r5vA1 PHE 48 HB3 -0.34 -0.04 0.00 -0.04 3.06 2.65 1r5vA1 PHE 48 HD2 0.12 0.06 0.03 -0.04 7.28 7.45 1r5vA1 PHE 48 HE2 0.03 0.08 0.05 -0.04 7.38 7.50 1r5vA1 PHE 48 HZ 0.02 0.03 -0.02 -0.04 7.32 7.32 1r5vA1 ALA 49 H -0.51 0.49 -0.06 -0.55 8.40 7.78 1r5vA1 ALA 49 HA -1.51 0.06 0.40 -0.75 4.34 2.53 1r5vA1 ALA 49 HB3 -0.36 -0.00 0.13 -0.04 1.41 1.13 1r5vA1 LYS 50 H -0.20 0.31 -0.28 -0.55 8.42 7.69 1r5vA1 LYS 50 HA -0.24 0.10 0.57 -0.75 4.32 4.00 1r5vA1 LYS 50 HB2 -0.33 -0.03 0.14 -0.04 1.87 1.62 1r5vA1 LYS 50 HB3 -0.20 -0.06 0.08 -0.04 1.79 1.57 1r5vA1 LYS 50 HG2 -0.14 0.35 0.08 -0.04 1.46 1.71 1r5vA1 LYS 50 HG3 -1.02 -0.03 -0.15 -0.04 1.46 0.22 1r5vA1 LYS 50 HD2 -0.20 -0.04 0.01 -0.04 1.69 1.43 1r5vA1 LYS 50 HD3 -0.10 -0.06 0.03 -0.04 1.68 1.52 1r5vA1 LYS 50 HE2 0.32 0.10 0.04 -0.04 2.99 3.40 1r5vA1 LYS 50 HE3 0.10 -0.01 -0.01 -0.04 2.99 3.02 1r5vA1 PHE 51 H -0.14 0.48 -0.25 -0.55 8.34 7.88 1r5vA1 PHE 51 HA -0.13 0.17 0.94 -0.75 4.62 4.85 1r5vA1 PHE 51 HB2 -0.22 0.11 0.11 -0.04 3.15 3.11 1r5vA1 PHE 51 HB3 -0.16 -0.06 0.07 -0.04 3.06 2.86 1r5vA1 PHE 51 HD2 -0.10 0.09 0.02 -0.04 7.28 7.25 1r5vA1 PHE 51 HE2 -0.05 -0.03 -0.03 -0.04 7.38 7.23 1r5vA1 PHE 51 HZ -0.05 -0.03 -0.03 -0.04 7.32 7.17 1r5vA1 ALA 52 H -0.28 0.37 0.04 -0.55 8.40 7.99 1r5vA1 ALA 52 HA -0.03 0.08 0.48 -0.75 4.34 4.12 1r5vA1 ALA 52 HB3 -0.04 0.01 -0.06 -0.04 1.41 1.29 1r5vA1 SER 53 H 0.11 0.27 0.19 -0.55 8.46 8.49 1r5vA1 SER 53 HA 0.51 0.13 0.57 -0.75 4.49 4.95 1r5vA1 SER 53 HB2 0.10 -0.05 0.08 -0.04 3.95 4.04 1r5vA1 SER 53 HB3 0.10 0.18 0.01 -0.04 3.93 4.17 1r5vA1 PHE 54 H 0.15 0.28 0.18 -0.55 8.34 8.40 1r5vA1 PHE 54 HA -0.08 0.16 0.75 -0.75 4.62 4.70 1r5vA1 PHE 54 HB2 -0.53 0.10 -0.29 -0.04 3.15 2.39 1r5vA1 PHE 54 HB3 -0.55 -0.04 -0.09 -0.04 3.06 2.34 1r5vA1 PHE 54 HD2 -0.10 0.01 -0.21 -0.04 7.28 6.93 1r5vA1 PHE 54 HE2 0.06 -0.01 -0.13 -0.04 7.38 7.26 1r5vA1 PHE 54 HZ -0.13 -0.01 -0.12 -0.04 7.32 7.02 1r5vA1 GLU 55 H -0.92 0.24 0.07 -0.55 8.60 7.44 1r5vA1 GLU 55 HA -0.23 0.16 0.78 -0.75 4.29 4.25 1r5vA1 GLU 55 HB2 -0.24 0.08 0.04 -0.04 2.09 1.93 1r5vA1 GLU 55 HB3 -0.39 -0.01 0.20 -0.04 1.99 1.75 1r5vA1 GLU 55 HG2 -0.13 0.08 0.04 -0.04 2.34 2.29 1r5vA1 GLU 55 HG3 -0.14 0.07 0.02 -0.04 2.34 2.25 1r5vA1 ALA 56 H -0.12 0.32 0.09 -0.55 8.40 8.15 1r5vA1 ALA 56 HA 0.11 0.03 0.22 -0.75 4.34 3.95 1r5vA1 ALA 56 HB3 0.01 0.04 -0.12 -0.04 1.41 1.30 1r5vA1 GLN 57 H -0.11 0.17 -0.13 -0.55 8.47 7.85 1r5vA1 GLN 57 HA -0.06 0.08 0.36 -0.75 4.36 3.99 1r5vA1 GLN 57 HB2 -0.09 -0.01 0.04 -0.04 2.15 2.04 1r5vA1 GLN 57 HB3 -0.06 0.05 -0.01 -0.04 2.02 1.96 1r5vA1 GLN 57 HG2 -0.05 -0.00 0.07 -0.04 2.40 2.37 1r5vA1 GLN 57 HG3 -0.04 0.05 0.03 -0.04 2.39 2.39 1r5vA1 GLN 57 HE21 -0.02 0.05 0.01 -0.04 6.97 6.98 1r5vA1 GLN 57 HE22 -0.02 0.04 0.03 -0.04 7.69 7.70 1r5vA1 GLY 58 H -0.21 0.31 -0.37 -0.55 8.43 7.62 1r5vA1 GLY 58 HA2 -0.07 0.06 0.40 -0.51 4.01 3.88 1r5vA1 GLY 58 HA3 -0.14 0.10 0.29 -0.51 4.01 3.74 1r5vA1 ALA 59 H -0.17 0.33 -0.15 -0.55 8.40 7.87 1r5vA1 ALA 59 HA -0.59 0.05 0.43 -0.75 4.34 3.48 1r5vA1 ALA 59 HB3 -0.78 0.02 0.03 -0.04 1.41 0.63 1r5vA1 LEU 60 H -0.10 0.42 -0.12 -0.55 8.37 8.02 1r5vA1 LEU 60 HA -0.02 0.02 0.40 -0.75 4.35 3.98 1r5vA1 LEU 60 HB2 -0.04 0.11 0.12 -0.04 1.64 1.79 1r5vA1 LEU 60 HB3 -0.02 0.01 0.04 -0.04 1.64 1.63 1r5vA1 LEU 60 HG -0.04 0.05 -0.13 -0.04 1.64 1.48 1r5vA1 LEU 60 HD13 -0.01 0.00 -0.01 -0.04 0.93 0.87 1r5vA1 LEU 60 HD23 0.00 -0.00 -0.04 -0.04 0.89 0.81 1r5vA1 ALA 61 H -0.05 0.48 -0.28 -0.55 8.40 8.00 1r5vA1 ALA 61 HA -0.02 0.02 0.41 -0.75 4.34 4.01 1r5vA1 ALA 61 HB3 -0.01 0.04 0.09 -0.04 1.41 1.49 1r5vA1 ASN 62 H 0.01 0.44 -0.13 -0.55 8.53 8.31 1r5vA1 ASN 62 HA 0.07 0.01 0.44 -0.75 4.76 4.52 1r5vA1 ASN 62 HB2 0.13 0.10 0.23 -0.04 2.88 3.30 1r5vA1 ASN 62 HB3 0.23 -0.02 -0.02 -0.04 2.79 2.94 1r5vA1 ASN 62 HD21 0.20 -0.00 -0.01 -0.04 7.03 7.17 1r5vA1 ASN 62 HD22 0.30 -0.00 -0.02 -0.04 7.74 7.97 1r5vA1 ILE 63 H 0.04 0.51 -0.24 -0.55 8.25 8.01 1r5vA1 ILE 63 HA 0.07 0.02 0.36 -0.75 4.18 3.88 1r5vA1 ILE 63 HB 0.02 0.15 0.12 -0.04 1.89 2.14 1r5vA1 ILE 63 HG12 0.07 0.32 0.03 -0.04 1.49 1.86 1r5vA1 ILE 63 HG13 0.07 -0.08 -0.08 -0.04 1.21 1.08 1r5vA1 ILE 63 HG23 0.07 -0.01 -0.07 -0.04 0.93 0.88 1r5vA1 ILE 63 HD13 0.14 -0.01 -0.05 -0.04 0.88 0.92 1r5vA1 ALA 64 H -0.02 0.53 -0.16 -0.55 8.40 8.20 1r5vA1 ALA 64 HA -0.11 -0.02 0.37 -0.75 4.34 3.83 1r5vA1 ALA 64 HB3 -0.03 0.04 0.13 -0.04 1.41 1.50 1r5vA1 VAL 65 H -0.00 0.51 -0.22 -0.55 8.24 7.97 1r5vA1 VAL 65 HA -0.01 0.01 0.48 -0.75 4.13 3.85 1r5vA1 VAL 65 HB 0.03 0.19 0.17 -0.04 2.12 2.46 1r5vA1 VAL 65 HG13 0.02 -0.02 -0.06 -0.04 0.97 0.87 1r5vA1 VAL 65 HG23 0.01 0.04 0.03 -0.04 0.95 0.99 1r5vA1 ASP 66 H 0.01 0.49 -0.13 -0.55 8.40 8.22 1r5vA1 ASP 66 HA 0.05 0.00 0.42 -0.75 4.63 4.34 1r5vA1 ASP 66 HB2 0.08 0.09 0.08 -0.04 2.71 2.92 1r5vA1 ASP 66 HB3 0.15 -0.08 -0.02 -0.04 2.70 2.70 1r5vA1 LYS 67 H -0.19 0.69 -0.12 -0.55 8.42 8.24 1r5vA1 LYS 67 HA -0.49 -0.02 0.33 -0.75 4.32 3.38 1r5vA1 LYS 67 HB2 -0.29 0.18 0.20 -0.04 1.87 1.91 1r5vA1 LYS 67 HB3 -0.30 -0.03 -0.07 -0.04 1.79 1.36 1r5vA1 LYS 67 HG2 -1.74 -0.04 -0.03 -0.04 1.46 -0.39 1r5vA1 LYS 67 HG3 -1.30 0.02 -0.04 -0.04 1.46 0.10 1r5vA1 LYS 67 HD2 -0.23 0.01 -0.00 -0.04 1.69 1.42 1r5vA1 LYS 67 HD3 -0.23 -0.01 -0.03 -0.04 1.68 1.37 1r5vA1 LYS 67 HE2 -0.07 -0.00 -0.08 -0.04 2.99 2.80 1r5vA1 LYS 67 HE3 -0.16 -0.02 -0.12 -0.04 2.99 2.64 1r5vA1 ALA 68 H -0.09 0.52 -0.12 -0.55 8.40 8.17 1r5vA1 ALA 68 HA -0.02 -0.01 0.43 -0.75 4.34 3.99 1r5vA1 ALA 68 HB3 -0.02 0.03 0.14 -0.04 1.41 1.51 1r5vA1 ASN 69 H 0.00 0.70 -0.05 -0.55 8.53 8.64 1r5vA1 ASN 69 HA 0.02 -0.02 0.41 -0.75 4.76 4.41 1r5vA1 ASN 69 HB2 0.04 0.10 0.15 -0.04 2.88 3.13 1r5vA1 ASN 69 HB3 0.04 -0.06 0.04 -0.04 2.79 2.77 1r5vA1 ASN 69 HD21 0.03 -0.06 -0.05 -0.04 7.03 6.91 1r5vA1 ASN 69 HD22 0.04 -0.02 -0.09 -0.04 7.74 7.62 1r5vA1 LEU 70 H 0.05 0.58 -0.29 -0.55 8.37 8.16 1r5vA1 LEU 70 HA 0.07 -0.00 0.42 -0.75 4.35 4.09 1r5vA1 LEU 70 HB2 0.18 0.05 0.13 -0.04 1.64 1.95 1r5vA1 LEU 70 HB3 0.15 0.21 0.16 -0.04 1.64 2.11 1r5vA1 LEU 70 HG 0.11 -0.04 -0.20 -0.04 1.64 1.47 1r5vA1 LEU 70 HD13 0.08 -0.01 0.08 -0.04 0.93 1.04 1r5vA1 LEU 70 HD23 0.22 0.01 -0.11 -0.04 0.89 0.97 1r5vA1 ASP 71 H 0.04 0.45 -0.17 -0.55 8.40 8.17 1r5vA1 ASP 71 HA 0.04 -0.00 0.45 -0.75 4.63 4.36 1r5vA1 ASP 71 HB2 0.02 0.23 0.21 -0.04 2.71 3.12 1r5vA1 ASP 71 HB3 0.02 -0.05 0.05 -0.04 2.70 2.68 1r5vA1 VAL 72 H 0.02 0.36 -0.19 -0.55 8.24 7.88 1r5vA1 VAL 72 HA 0.02 0.02 0.45 -0.75 4.13 3.86 1r5vA1 VAL 72 HB 0.02 0.16 0.20 -0.04 2.12 2.46 1r5vA1 VAL 72 HG13 0.01 -0.02 -0.07 -0.04 0.97 0.85 1r5vA1 VAL 72 HG23 0.01 0.02 0.03 -0.04 0.95 0.97 1r5vA1 MET 73 H 0.03 0.68 -0.02 -0.55 8.47 8.62 1r5vA1 MET 73 HA 0.02 -0.00 0.38 -0.75 4.52 4.16 1r5vA1 MET 73 HB2 0.04 0.10 0.19 -0.04 2.15 2.45 1r5vA1 MET 73 HB3 0.03 -0.04 0.03 -0.04 2.03 2.01 1r5vA1 MET 73 HG2 0.03 0.24 0.06 -0.04 2.63 2.92 1r5vA1 MET 73 HG3 0.04 -0.04 -0.01 -0.04 2.56 2.51 1r5vA1 MET 73 HE3 0.02 -0.00 -0.00 -0.04 2.10 2.07 1r5vA1 LYS 74 H 0.03 0.55 -0.20 -0.55 8.42 8.25 1r5vA1 LYS 74 HA 0.02 -0.01 0.42 -0.75 4.32 4.00 1r5vA1 LYS 74 HB2 0.03 0.11 0.19 -0.04 1.87 2.16 1r5vA1 LYS 74 HB3 0.02 -0.08 0.05 -0.04 1.79 1.74 1r5vA1 LYS 74 HG2 0.03 -0.06 0.04 -0.04 1.46 1.43 1r5vA1 LYS 74 HG3 0.05 0.27 0.08 -0.04 1.46 1.81 1r5vA1 LYS 74 HD2 0.06 -0.05 -0.05 -0.04 1.69 1.61 1r5vA1 LYS 74 HD3 0.05 -0.00 -0.02 -0.04 1.68 1.66 1r5vA1 LYS 74 HE2 0.03 0.00 0.01 -0.04 2.99 2.99 1r5vA1 LYS 74 HE3 0.03 -0.02 0.00 -0.04 2.99 2.96 1r5vA1 GLU 75 H 0.02 0.46 -0.11 -0.55 8.60 8.42 1r5vA1 GLU 75 HA 0.01 -0.02 0.47 -0.75 4.29 3.99 1r5vA1 GLU 75 HB2 0.01 -0.02 0.16 -0.04 2.09 2.20 1r5vA1 GLU 75 HB3 0.01 0.13 0.21 -0.04 1.99 2.30 1r5vA1 GLU 75 HG2 0.01 -0.04 0.02 -0.04 2.34 2.28 1r5vA1 GLU 75 HG3 0.01 0.03 -0.13 -0.04 2.34 2.20 1r5vA1 ARG 76 H 0.01 0.57 -0.09 -0.55 8.46 8.40 1r5vA1 ARG 76 HA 0.01 0.01 0.39 -0.75 4.34 4.00 1r5vA1 ARG 76 HB2 0.01 -0.02 0.07 -0.04 1.90 1.92 1r5vA1 ARG 76 HB3 0.01 0.05 0.08 -0.04 1.80 1.91 1r5vA1 ARG 76 HG2 0.01 0.04 -0.11 -0.04 1.67 1.57 1r5vA1 ARG 76 HG3 0.01 -0.05 0.06 -0.04 1.67 1.64 1r5vA1 ARG 76 HD2 0.01 0.01 -0.05 -0.04 3.22 3.15 1r5vA1 ARG 76 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.12 1r5vA1 SER 77 H 0.01 0.31 -0.31 -0.55 8.46 7.92 1r5vA1 SER 77 HA 0.00 0.16 0.87 -0.75 4.49 4.77 1r5vA1 SER 77 HB2 0.00 0.00 0.00 -0.04 3.95 3.92 1r5vA1 SER 77 HB3 0.01 -0.04 0.03 -0.04 3.93 3.89 1r5vA1 ASN 78 H 0.01 0.32 -0.03 -0.55 8.53 8.28 1r5vA1 ASN 79 H 0.00 0.05 0.14 -0.55 8.53 8.17 1r5vA1 THR 80 H 0.00 -0.06 -0.14 -0.55 8.28 7.53 1r5vA1 ASP 82 H 0.01 0.14 0.16 -0.55 8.40 8.16 1r5vA1 ALA 83 H 0.02 0.08 0.12 -0.55 8.40 8.07 1r5vA1 ALA 83 HA 0.03 0.13 0.55 -0.75 4.34 4.29 1r5vA1 ALA 83 HB3 0.03 -0.01 0.17 -0.04 1.41 1.55 1r5vA1 ASN 84 H 0.07 0.30 0.25 -0.55 8.53 8.61 1r5vA1 ASN 84 HA 0.12 0.11 0.50 -0.75 4.76 4.74 1r5vA1 ASN 84 HB2 0.25 0.17 0.25 -0.04 2.88 3.51 1r5vA1 ASN 84 HB3 0.18 0.08 0.04 -0.04 2.79 3.05 1r5vA1 ASN 84 HD21 0.13 0.11 -0.29 -0.04 7.03 6.93 1r5vA1 ASN 84 HD22 0.26 0.01 -0.15 -0.04 7.74 7.82 1r5vA1 VAL 85 H 0.18 0.65 0.29 -0.55 8.24 8.81 1r5vA1 VAL 85 HA 0.07 0.15 1.10 -0.75 4.13 4.70 1r5vA1 VAL 85 HB 0.03 -0.14 0.12 -0.04 2.12 2.10 1r5vA1 VAL 85 HG13 0.00 0.08 -0.00 -0.04 0.97 1.00 1r5vA1 VAL 85 HG23 0.08 -0.01 -0.20 -0.04 0.95 0.77 1r5vA1 ALA 86 H 0.06 0.15 0.15 -0.55 8.40 8.21 1r5vA1 ALA 86 HA -0.01 -0.05 0.40 -0.75 4.34 3.92 1r5vA1 ALA 86 HB3 0.02 0.06 -0.03 -0.04 1.41 1.42 1r5vA1 PRO 87 HA -0.08 0.38 0.53 -0.51 4.44 4.76 1r5vA1 PRO 87 HB2 -0.38 0.04 -0.13 -0.04 2.28 1.76 1r5vA1 PRO 87 HB3 -0.63 -0.03 -0.14 -0.04 2.02 1.17 1r5vA1 PRO 87 HG2 -0.28 0.00 -0.13 -0.04 2.03 1.59 1r5vA1 PRO 87 HG3 -0.54 -0.01 -0.13 -0.04 2.03 1.30 1r5vA1 PRO 87 HD2 -0.18 0.02 0.10 -0.04 3.68 3.58 1r5vA1 PRO 87 HD3 -0.82 0.11 0.11 -0.04 3.65 3.01 1r5vA1 GLU 88 H -0.14 0.56 0.30 -0.55 8.60 8.78 1r5vA1 GLU 88 HA -0.09 0.10 0.69 -0.75 4.29 4.24 1r5vA1 GLU 88 HB2 -0.14 -0.05 0.09 -0.04 2.09 1.96 1r5vA1 GLU 88 HB3 -0.09 -0.01 -0.03 -0.04 1.99 1.82 1r5vA1 GLU 88 HG2 -0.04 -0.00 0.02 -0.04 2.34 2.27 1r5vA1 GLU 88 HG3 -0.06 0.09 -0.07 -0.04 2.34 2.26 1r5vA1 VAL 89 H -0.09 0.21 0.15 -0.55 8.24 7.96 1r5vA1 VAL 89 HA -0.20 0.41 1.09 -0.75 4.13 4.68 1r5vA1 VAL 89 HB -0.10 -0.04 -0.01 -0.04 2.12 1.92 1r5vA1 VAL 89 HG13 -0.16 -0.00 -0.22 -0.04 0.97 0.55 1r5vA1 VAL 89 HG23 -0.22 0.01 -0.34 -0.04 0.95 0.36 1r5vA1 THR 90 H -0.05 0.57 0.32 -0.55 8.28 8.57 1r5vA1 THR 90 HA 0.06 0.15 0.91 -0.75 4.39 4.76 1r5vA1 THR 90 HB 0.20 -0.00 0.03 -0.04 4.32 4.50 1r5vA1 THR 90 HG23 0.15 -0.01 -0.16 -0.04 1.22 1.15 1r5vA1 VAL 91 H 0.14 0.26 0.18 -0.55 8.24 8.27 1r5vA1 VAL 91 HA 0.12 0.43 1.13 -0.75 4.13 5.06 1r5vA1 VAL 91 HB 0.24 0.06 -0.06 -0.04 2.12 2.32 1r5vA1 VAL 91 HG13 0.16 -0.01 -0.25 -0.04 0.97 0.84 1r5vA1 VAL 91 HG23 0.05 -0.01 -0.28 -0.04 0.95 0.67 1r5vA1 LEU 92 H 0.05 0.55 0.34 -0.55 8.37 8.77 1r5vA1 LEU 92 HA 0.18 0.10 0.69 -0.75 4.35 4.57 1r5vA1 LEU 92 HB2 0.13 0.02 0.12 -0.04 1.64 1.87 1r5vA1 LEU 92 HB3 0.14 0.02 -0.15 -0.04 1.64 1.61 1r5vA1 LEU 92 HG 0.07 0.09 -0.27 -0.04 1.64 1.49 1r5vA1 LEU 92 HD13 0.07 0.00 -0.07 -0.04 0.93 0.89 1r5vA1 LEU 92 HD23 0.11 0.01 -0.11 -0.04 0.89 0.86 1r5vA1 SER 93 H 0.08 0.12 0.13 -0.55 8.46 8.25 1r5vA1 SER 93 HA -0.24 0.15 0.87 -0.75 4.49 4.52 1r5vA1 SER 93 HB2 0.02 -0.00 0.10 -0.04 3.95 4.03 1r5vA1 SER 93 HB3 -0.14 -0.06 0.05 -0.04 3.93 3.74 1r5vA1 ARG 94 H -0.01 0.53 0.35 -0.55 8.46 8.79 1r5vA1 ARG 94 HA 0.04 0.05 0.42 -0.75 4.34 4.11 1r5vA1 ARG 94 HB2 0.03 0.02 0.10 -0.04 1.90 2.01 1r5vA1 ARG 94 HB3 -0.00 -0.10 0.19 -0.04 1.80 1.84 1r5vA1 ARG 94 HG2 -0.01 0.01 -0.18 -0.04 1.67 1.44 1r5vA1 ARG 94 HG3 0.01 0.01 0.01 -0.04 1.67 1.66 1r5vA1 ARG 94 HD2 -0.04 -0.01 -0.06 -0.04 3.22 3.07 1r5vA1 ARG 94 HD3 -0.06 -0.01 -0.05 -0.04 3.22 3.06 1r5vA1 SER 95 H 0.03 0.10 0.03 -0.55 8.46 8.07 1r5vA1 SER 95 HA 0.04 0.20 0.72 -0.75 4.49 4.70 1r5vA1 SER 95 HB2 0.01 0.04 0.11 -0.04 3.95 4.07 1r5vA1 SER 95 HB3 0.00 0.01 -0.13 -0.04 3.93 3.77 1r5vA1 PRO 96 HA 0.12 -0.02 0.40 -0.51 4.44 4.43 1r5vA1 PRO 96 HB2 0.05 0.01 0.04 -0.04 2.28 2.35 1r5vA1 PRO 96 HB3 0.08 0.05 0.06 -0.04 2.02 2.17 1r5vA1 PRO 96 HG2 0.04 0.04 0.08 -0.04 2.03 2.14 1r5vA1 PRO 96 HG3 0.06 0.05 0.08 -0.04 2.03 2.18 1r5vA1 PRO 96 HD2 0.03 0.10 0.15 -0.04 3.68 3.93 1r5vA1 PRO 96 HD3 0.04 0.14 0.22 -0.04 3.65 4.00 1r5vA1 VAL 97 H 0.23 0.10 0.19 -0.55 8.24 8.21 1r5vA1 VAL 97 HA 0.09 0.19 0.78 -0.75 4.13 4.43 1r5vA1 VAL 97 HB 0.64 -0.01 0.13 -0.04 2.12 2.84 1r5vA1 VAL 97 HG13 0.24 -0.01 -0.19 -0.04 0.97 0.96 1r5vA1 VAL 97 HG23 0.44 0.00 0.01 -0.04 0.95 1.36 1r5vA1 ASN 98 H -0.04 0.33 0.16 -0.55 8.53 8.43 1r5vA1 ASN 98 HA 0.06 0.10 0.87 -0.75 4.76 5.03 1r5vA1 ASN 98 HB2 -0.03 0.04 0.12 -0.04 2.88 2.96 1r5vA1 ASN 98 HB3 -0.01 0.05 -0.01 -0.04 2.79 2.78 1r5vA1 ASN 98 HD21 0.04 -0.02 -0.17 -0.04 7.03 6.84 1r5vA1 ASN 98 HD22 0.01 0.06 -0.09 -0.04 7.74 7.67 1r5vA1 LEU 99 H -0.14 0.11 0.04 -0.55 8.37 7.84 1r5vA1 LEU 99 HA -0.33 -0.02 0.21 -0.75 4.35 3.46 1r5vA1 LEU 99 HB2 -0.05 0.01 0.08 -0.04 1.64 1.63 1r5vA1 LEU 99 HB3 -0.09 0.05 -0.04 -0.04 1.64 1.52 1r5vA1 LEU 99 HG -0.26 -0.00 -0.03 -0.04 1.64 1.31 1r5vA1 LEU 99 HD13 0.09 0.01 -0.01 -0.04 0.93 0.97 1r5vA1 LEU 99 HD23 -0.23 -0.01 -0.22 -0.04 0.89 0.39 1r5vA1 GLY 100 H -0.16 0.33 0.15 -0.55 8.43 8.21 1r5vA1 GLY 100 HA2 -0.09 -0.01 0.38 -0.51 4.01 3.77 1r5vA1 GLY 100 HA3 -0.07 0.05 0.40 -0.51 4.01 3.88 1r5vA1 GLU 101 H -0.15 0.62 -0.49 -0.55 8.60 8.04 1r5vA1 GLU 101 HA -0.11 0.14 0.87 -0.75 4.29 4.44 1r5vA1 GLU 101 HB2 -0.07 -0.04 0.03 -0.04 2.09 1.96 1r5vA1 GLU 101 HB3 -0.10 0.05 0.21 -0.04 1.99 2.10 1r5vA1 GLU 101 HG2 -0.11 0.20 -0.22 -0.04 2.34 2.17 1r5vA1 GLU 101 HG3 -0.07 -0.05 0.03 -0.04 2.34 2.21 1r5vA1 PRO 102 HA -0.33 0.18 0.54 -0.51 4.44 4.33 1r5vA1 PRO 102 HB2 -0.13 -0.03 0.09 -0.04 2.28 2.17 1r5vA1 PRO 102 HB3 -0.14 0.00 0.08 -0.04 2.02 1.92 1r5vA1 PRO 102 HG2 -0.09 -0.01 0.10 -0.04 2.03 1.99 1r5vA1 PRO 102 HG3 -0.12 0.01 0.08 -0.04 2.03 1.96 1r5vA1 PRO 102 HD2 -0.10 0.04 0.23 -0.04 3.68 3.81 1r5vA1 PRO 102 HD3 -0.11 0.37 0.39 -0.04 3.65 4.25 1r5vA1 ASN 103 H -0.57 0.48 0.40 -0.55 8.53 8.30 1r5vA1 ASN 103 HA -0.16 0.16 0.80 -0.75 4.76 4.81 1r5vA1 ASN 103 HB2 -0.36 0.20 -0.12 -0.04 2.88 2.55 1r5vA1 ASN 103 HB3 -0.48 -0.07 0.00 -0.04 2.79 2.20 1r5vA1 ASN 103 HD21 0.02 0.15 -0.33 -0.04 7.03 6.83 1r5vA1 ASN 103 HD22 -0.06 -0.01 -0.04 -0.04 7.74 7.59 1r5vA1 ILE 104 H 0.03 0.13 0.22 -0.55 8.25 8.08 1r5vA1 ILE 104 HA 0.05 0.34 1.10 -0.75 4.18 4.92 1r5vA1 ILE 104 HB -0.02 -0.09 0.08 -0.04 1.89 1.82 1r5vA1 ILE 104 HG12 -0.06 0.06 -0.12 -0.04 1.49 1.33 1r5vA1 ILE 104 HG13 -0.07 -0.07 -0.64 -0.04 1.21 0.40 1r5vA1 ILE 104 HG23 0.04 -0.00 -0.28 -0.04 0.93 0.64 1r5vA1 ILE 104 HD13 -0.11 -0.00 -0.12 -0.04 0.88 0.61 1r5vA1 LEU 105 H -0.36 0.77 0.34 -0.55 8.37 8.58 1r5vA1 LEU 105 HA -0.43 0.12 0.80 -0.75 4.35 4.08 1r5vA1 LEU 105 HB2 -1.04 0.00 0.06 -0.04 1.64 0.63 1r5vA1 LEU 105 HB3 -0.44 0.04 -0.13 -0.04 1.64 1.07 1r5vA1 LEU 105 HG -2.13 -0.02 -0.18 -0.04 1.64 -0.74 1r5vA1 LEU 105 HD13 -1.04 0.00 -0.18 -0.04 0.93 -0.32 1r5vA1 LEU 105 HD23 -2.03 -0.00 -0.23 -0.04 0.89 -1.41 1r5vA1 ILE 106 H -0.03 0.77 0.37 -0.55 8.25 8.82 1r5vA1 ILE 106 HA 0.22 0.27 1.08 -0.75 4.18 4.99 1r5vA1 ILE 106 HB 0.13 0.00 0.08 -0.04 1.89 2.06 1r5vA1 ILE 106 HG12 0.39 -0.00 -0.17 -0.04 1.49 1.66 1r5vA1 ILE 106 HG13 0.12 -0.02 -0.24 -0.04 1.21 1.03 1r5vA1 ILE 106 HG23 0.21 -0.01 -0.21 -0.04 0.93 0.88 1r5vA1 ILE 106 HD13 0.15 0.00 -0.13 -0.04 0.88 0.87 1r5vA1 CYS 107 H 0.25 0.74 0.31 -0.55 8.50 9.26 1r5vA1 CYS 107 HA 0.03 0.29 1.05 -0.75 4.58 5.20 1r5vA1 CYS 107 HB2 -0.79 -0.03 -0.07 -0.04 2.97 2.04 1r5vA1 CYS 107 HB3 -0.28 -0.09 0.15 -0.04 2.97 2.70 1r5vA1 PHE 108 H 0.12 0.75 0.27 -0.55 8.34 8.92 1r5vA1 PHE 108 HA -0.33 0.18 0.89 -0.75 4.62 4.61 1r5vA1 PHE 108 HB2 -0.07 -0.01 -0.05 -0.04 3.15 2.98 1r5vA1 PHE 108 HB3 -0.08 -0.05 0.12 -0.04 3.06 3.01 1r5vA1 PHE 108 HD2 -0.63 0.03 -0.05 -0.04 7.28 6.59 1r5vA1 PHE 108 HE2 -0.32 -0.02 -0.11 -0.04 7.38 6.90 1r5vA1 PHE 108 HZ -0.08 -0.02 -0.09 -0.04 7.32 7.09 1r5vA1 ILE 109 H -0.35 0.71 0.35 -0.55 8.25 8.41 1r5vA1 ILE 109 HA -0.39 0.29 0.92 -0.75 4.18 4.24 1r5vA1 ILE 109 HB -0.24 -0.06 0.08 -0.04 1.89 1.63 1r5vA1 ILE 109 HG12 -0.33 0.02 -0.25 -0.04 1.49 0.89 1r5vA1 ILE 109 HG13 -0.25 -0.01 -0.39 -0.04 1.21 0.53 1r5vA1 ILE 109 HG23 -0.67 0.00 -0.20 -0.04 0.93 0.02 1r5vA1 ILE 109 HD13 -0.33 -0.02 -0.21 -0.04 0.88 0.28 1r5vA1 ASP 110 H -0.37 0.68 0.31 -0.55 8.40 8.47 1r5vA1 ASP 110 HA -0.16 0.17 1.10 -0.75 4.63 4.99 1r5vA1 ASP 110 HB2 -1.30 -0.02 -0.24 -0.04 2.71 1.11 1r5vA1 ASP 110 HB3 -0.35 0.00 -0.04 -0.04 2.70 2.27 1r5vA1 LYS 111 H -0.10 0.14 0.14 -0.55 8.42 8.05 1r5vA1 LYS 111 HA -0.14 -0.05 0.32 -0.75 4.32 3.70 1r5vA1 LYS 111 HB2 -0.06 0.10 -0.03 -0.04 1.87 1.84 1r5vA1 LYS 111 HB3 -0.07 0.01 0.16 -0.04 1.79 1.85 1r5vA1 LYS 111 HG2 -0.07 -0.03 0.00 -0.04 1.46 1.31 1r5vA1 LYS 111 HG3 -0.07 -0.07 -0.06 -0.04 1.46 1.22 1r5vA1 LYS 111 HD2 -0.04 0.03 -0.07 -0.04 1.69 1.57 1r5vA1 LYS 111 HD3 -0.03 0.01 -0.03 -0.04 1.68 1.59 1r5vA1 LYS 111 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1r5vA1 LYS 111 HE3 -0.01 -0.02 -0.07 -0.04 2.99 2.86 1r5vA1 PHE 112 H -0.33 0.31 0.07 -0.55 8.34 7.84 1r5vA1 PHE 112 HA -0.13 0.31 0.80 -0.75 4.62 4.84 1r5vA1 PHE 112 HB2 -0.58 0.08 0.03 -0.04 3.15 2.64 1r5vA1 PHE 112 HB3 -0.32 0.01 -0.42 -0.04 3.06 2.29 1r5vA1 PHE 112 HD2 -0.15 0.06 -0.42 -0.04 7.28 6.73 1r5vA1 PHE 112 HE2 0.07 0.01 -0.33 -0.04 7.38 7.09 1r5vA1 PHE 112 HZ 0.17 -0.02 -0.37 -0.04 7.32 7.06 1r5vA1 SER 113 H 0.17 0.54 0.25 -0.55 8.46 8.88 1r5vA1 SER 113 HA 0.01 -0.04 0.13 -0.75 4.49 3.84 1r5vA1 SER 113 HB2 0.01 0.11 -0.15 -0.04 3.95 3.87 1r5vA1 SER 113 HB3 0.06 -0.05 -0.08 -0.04 3.93 3.82 1r5vA1 PRO 114 HA -0.13 0.13 0.33 -0.51 4.44 4.26 1r5vA1 PRO 114 HB2 -0.31 0.04 -0.05 -0.04 2.28 1.91 1r5vA1 PRO 114 HB3 -0.06 0.07 0.11 -0.04 2.02 2.10 1r5vA1 PRO 114 HG2 -0.44 -0.02 -0.02 -0.04 2.03 1.51 1r5vA1 PRO 114 HG3 -0.03 0.07 0.05 -0.04 2.03 2.08 1r5vA1 PRO 114 HD2 0.13 0.04 0.17 -0.04 3.68 3.98 1r5vA1 PRO 114 HD3 0.17 0.18 0.36 -0.04 3.65 4.31 1r5vA1 PRO 115 HA -0.61 0.13 0.45 -0.51 4.44 3.89 1r5vA1 PRO 115 HB2 -1.97 -0.01 0.09 -0.04 2.28 0.35 1r5vA1 PRO 115 HB3 -2.47 0.06 0.00 -0.04 2.02 -0.42 1r5vA1 PRO 115 HG2 -1.21 0.01 0.03 -0.04 2.03 0.82 1r5vA1 PRO 115 HG3 -2.09 0.05 -0.01 -0.04 2.03 -0.06 1r5vA1 PRO 115 HD2 -0.57 0.10 0.11 -0.04 3.68 3.28 1r5vA1 PRO 115 HD3 -0.64 0.16 0.10 -0.04 3.65 3.23 1r5vA1 VAL 116 H -0.10 0.57 -0.04 -0.55 8.24 8.12 1r5vA1 VAL 116 HA -0.19 0.12 0.66 -0.75 4.13 3.97 1r5vA1 VAL 116 HB -0.72 -0.03 -0.07 -0.04 2.12 1.25 1r5vA1 VAL 116 HG13 -0.35 0.01 -0.13 -0.04 0.97 0.46 1r5vA1 VAL 116 HG23 -0.52 -0.01 -0.38 -0.04 0.95 -0.00 1r5vA1 VAL 117 H 0.13 0.26 0.12 -0.55 8.24 8.21 1r5vA1 VAL 117 HA -0.10 0.25 0.80 -0.75 4.13 4.33 1r5vA1 VAL 117 HB -0.17 0.01 -0.13 -0.04 2.12 1.78 1r5vA1 VAL 117 HG13 -0.23 0.00 -0.25 -0.04 0.97 0.45 1r5vA1 VAL 117 HG23 0.07 -0.03 -0.23 -0.04 0.95 0.72 1r5vA1 ASN 118 H -0.11 0.53 0.26 -0.55 8.53 8.66 1r5vA1 ASN 118 HA -0.06 0.15 0.89 -0.75 4.76 4.98 1r5vA1 ASN 118 HB2 -0.07 -0.06 0.15 -0.04 2.88 2.87 1r5vA1 ASN 118 HB3 -0.05 0.04 -0.02 -0.04 2.79 2.71 1r5vA1 ASN 118 HD21 -0.04 0.01 -0.14 -0.04 7.03 6.82 1r5vA1 ASN 118 HD22 -0.04 -0.02 -0.11 -0.04 7.74 7.53 1r5vA1 VAL 119 H -0.15 0.22 0.11 -0.55 8.24 7.87 1r5vA1 VAL 119 HA -0.32 0.46 1.15 -0.75 4.13 4.66 1r5vA1 VAL 119 HB -0.80 -0.02 0.03 -0.04 2.12 1.29 1r5vA1 VAL 119 HG13 -0.92 -0.01 -0.24 -0.04 0.97 -0.24 1r5vA1 VAL 119 HG23 -0.62 -0.01 -0.27 -0.04 0.95 0.01 1r5vA1 THR 120 H -0.27 0.70 0.32 -0.55 8.28 8.48 1r5vA1 THR 120 HA -0.05 0.19 0.99 -0.75 4.39 4.77 1r5vA1 THR 120 HB -0.05 -0.06 0.03 -0.04 4.32 4.20 1r5vA1 THR 120 HG23 0.04 0.03 -0.13 -0.04 1.22 1.12 1r5vA1 TRP 121 H 0.22 0.24 0.19 -0.55 7.97 8.07 1r5vA1 TRP 121 HA 0.02 0.17 0.88 -0.75 4.62 4.94 1r5vA1 TRP 121 HB2 0.04 0.12 0.20 -0.04 3.23 3.56 1r5vA1 TRP 121 HB3 0.06 0.01 -0.03 -0.04 3.23 3.23 1r5vA1 TRP 121 HD1 0.08 0.04 -0.05 -0.04 7.22 7.25 1r5vA1 TRP 121 HE1 0.11 -0.03 -0.29 -0.04 10.20 9.94 1r5vA1 TRP 121 HE3 0.04 0.10 -0.03 -0.04 7.59 7.65 1r5vA1 TRP 121 HZ2 -0.02 0.13 -0.39 -0.04 7.44 7.11 1r5vA1 TRP 121 HZ3 -0.08 -0.02 -0.27 -0.04 7.13 6.73 1r5vA1 TRP 121 HH2 -0.11 -0.02 -0.58 -0.04 7.19 6.44 1r5vA1 LEU 122 H 0.36 0.67 0.35 -0.55 8.37 9.20 1r5vA1 LEU 122 HA 0.12 0.48 0.86 -0.75 4.35 5.05 1r5vA1 LEU 122 HB2 0.15 -0.06 -0.01 -0.04 1.64 1.68 1r5vA1 LEU 122 HB3 0.08 -0.14 -0.28 -0.04 1.64 1.26 1r5vA1 LEU 122 HG 0.08 0.01 -0.54 -0.04 1.64 1.14 1r5vA1 LEU 122 HD13 0.08 -0.01 -0.23 -0.04 0.93 0.72 1r5vA1 LEU 122 HD23 0.06 0.07 -0.52 -0.04 0.89 0.46 1r5vA1 ARG 123 H -0.03 0.75 0.20 -0.55 8.46 8.83 1r5vA1 ARG 123 HA -0.54 0.22 1.02 -0.75 4.34 4.28 1r5vA1 ARG 123 HB2 -0.07 0.01 -0.04 -0.04 1.90 1.76 1r5vA1 ARG 123 HB3 -0.10 0.04 0.12 -0.04 1.80 1.82 1r5vA1 ARG 123 HG2 -0.30 -0.00 -0.16 -0.04 1.67 1.17 1r5vA1 ARG 123 HG3 -0.79 -0.00 0.02 -0.04 1.67 0.85 1r5vA1 ARG 123 HD2 0.14 0.01 -0.02 -0.04 3.22 3.30 1r5vA1 ARG 123 HD3 -0.02 0.01 -0.02 -0.04 3.22 3.16 1r5vA1 ASN 124 H -0.89 0.76 0.29 -0.55 8.53 8.14 1r5vA1 ASN 124 HA -1.94 0.02 0.35 -0.75 4.76 2.44 1r5vA1 ASN 124 HB2 -0.28 0.17 0.10 -0.04 2.88 2.83 1r5vA1 ASN 124 HB3 -0.29 0.02 0.24 -0.04 2.79 2.71 1r5vA1 ASN 124 HD21 -0.18 -0.04 -0.00 -0.04 7.03 6.77 1r5vA1 ASN 124 HD22 -0.18 0.05 -0.04 -0.04 7.74 7.54 1r5vA1 GLY 125 H -0.07 0.05 -0.38 -0.55 8.43 7.48 1r5vA1 GLY 125 HA2 0.12 -0.02 0.14 -0.51 4.01 3.74 1r5vA1 GLY 125 HA3 0.10 0.11 0.37 -0.51 4.01 4.08 1r5vA1 ARG 126 H -0.06 0.40 -0.50 -0.55 8.46 7.74 1r5vA1 ARG 126 HA 0.02 0.24 0.97 -0.75 4.34 4.82 1r5vA1 ARG 126 HB2 -0.02 -0.03 0.01 -0.04 1.90 1.82 1r5vA1 ARG 126 HB3 0.00 0.01 0.06 -0.04 1.80 1.83 1r5vA1 ARG 126 HG2 -0.06 0.20 -0.10 -0.04 1.67 1.67 1r5vA1 ARG 126 HG3 -0.03 -0.07 0.00 -0.04 1.67 1.53 1r5vA1 ARG 126 HD2 0.00 -0.04 -0.04 -0.04 3.22 3.11 1r5vA1 ARG 126 HD3 0.01 0.04 -0.37 -0.04 3.22 2.85 1r5vA1 PRO 127 HA 0.09 0.33 0.57 -0.51 4.44 4.92 1r5vA1 PRO 127 HB2 0.05 -0.02 -0.02 -0.04 2.28 2.24 1r5vA1 PRO 127 HB3 0.05 0.02 0.06 -0.04 2.02 2.11 1r5vA1 PRO 127 HG2 0.03 0.01 0.08 -0.04 2.03 2.11 1r5vA1 PRO 127 HG3 0.03 0.05 0.07 -0.04 2.03 2.15 1r5vA1 PRO 127 HD2 0.03 0.07 0.18 -0.04 3.68 3.92 1r5vA1 PRO 127 HD3 0.03 0.18 0.28 -0.04 3.65 4.09 1r5vA1 VAL 128 H 0.16 0.55 0.32 -0.55 8.24 8.72 1r5vA1 VAL 128 HA 0.06 0.10 0.93 -0.75 4.13 4.47 1r5vA1 VAL 128 HB 0.14 -0.04 0.05 -0.04 2.12 2.23 1r5vA1 VAL 128 HG13 0.03 -0.01 -0.04 -0.04 0.97 0.91 1r5vA1 VAL 128 HG23 0.07 0.04 -0.15 -0.04 0.95 0.87 1r5vA1 THR 129 H 0.06 0.10 0.15 -0.55 8.28 8.04 1r5vA1 THR 129 HA 0.11 0.24 0.94 -0.75 4.39 4.93 1r5vA1 THR 129 HB 0.06 0.00 0.14 -0.04 4.32 4.48 1r5vA1 THR 129 HG23 0.07 0.01 -0.18 -0.04 1.22 1.07 1r5vA1 GLU 130 H 0.04 0.08 0.12 -0.55 8.60 8.30 1r5vA1 GLU 130 HA 0.03 0.18 0.99 -0.75 4.29 4.74 1r5vA1 GLU 130 HB2 0.02 -0.01 0.15 -0.04 2.09 2.21 1r5vA1 GLU 130 HB3 0.01 0.03 0.02 -0.04 1.99 2.02 1r5vA1 GLU 130 HG2 0.02 -0.05 -0.07 -0.04 2.34 2.20 1r5vA1 GLU 130 HG3 0.02 0.02 0.02 -0.04 2.34 2.36 1r5vA1 GLY 131 H 0.01 0.17 0.18 -0.55 8.43 8.25 1r5vA1 GLY 131 HA2 -0.01 0.02 0.34 -0.51 4.01 3.85 1r5vA1 GLY 131 HA3 -0.02 0.12 0.62 -0.51 4.01 4.22 1r5vA1 VAL 132 H 0.04 0.11 -0.01 -0.55 8.24 7.83 1r5vA1 VAL 132 HA 0.02 0.37 1.02 -0.75 4.13 4.79 1r5vA1 VAL 132 HB 0.31 0.05 0.12 -0.04 2.12 2.56 1r5vA1 VAL 132 HG13 0.04 0.02 -0.34 -0.04 0.97 0.65 1r5vA1 VAL 132 HG23 0.14 -0.01 -0.17 -0.04 0.95 0.87 1r5vA1 SER 133 H 0.24 0.49 0.39 -0.55 8.46 9.04 1r5vA1 SER 133 HA 0.09 0.11 0.54 -0.75 4.49 4.48 1r5vA1 SER 133 HB2 0.09 -0.02 0.16 -0.04 3.95 4.14 1r5vA1 SER 133 HB3 0.06 0.09 -0.03 -0.04 3.93 4.02 1r5vA1 GLU 134 H 0.05 0.28 0.25 -0.55 8.60 8.64 1r5vA1 GLU 134 HA -0.08 0.19 0.84 -0.75 4.29 4.48 1r5vA1 GLU 134 HB2 -0.79 0.09 0.19 -0.04 2.09 1.54 1r5vA1 GLU 134 HB3 -0.66 -0.01 -0.20 -0.04 1.99 1.08 1r5vA1 GLU 134 HG2 -0.07 -0.12 -0.03 -0.04 2.34 2.08 1r5vA1 GLU 134 HG3 -0.15 0.10 -0.29 -0.04 2.34 1.95 1r5vA1 THR 135 H -0.10 0.45 0.36 -0.55 8.28 8.44 1r5vA1 THR 135 HA 0.03 0.14 0.88 -0.75 4.39 4.69 1r5vA1 THR 135 HB 0.10 -0.06 0.18 -0.04 4.32 4.50 1r5vA1 THR 135 HG23 0.20 0.03 -0.02 -0.04 1.22 1.39 1r5vA1 VAL 136 H -0.08 0.05 0.10 -0.55 8.24 7.76 1r5vA1 VAL 136 HA -0.22 0.15 0.59 -0.75 4.13 3.90 1r5vA1 VAL 136 HB -0.08 -0.04 0.12 -0.04 2.12 2.07 1r5vA1 VAL 136 HG13 -0.63 0.00 -0.02 -0.04 0.97 0.29 1r5vA1 VAL 136 HG23 -0.12 0.00 -0.15 -0.04 0.95 0.64 1r5vA1 PHE 137 H 0.24 0.10 0.06 -0.55 8.34 8.19 1r5vA1 PHE 137 HA 0.12 0.18 0.55 -0.75 4.62 4.71 1r5vA1 PHE 137 HB2 0.14 -0.06 0.10 -0.04 3.15 3.30 1r5vA1 PHE 137 HB3 -0.15 0.05 -0.05 -0.04 3.06 2.87 1r5vA1 PHE 137 HD2 0.03 -0.02 -0.08 -0.04 7.28 7.18 1r5vA1 PHE 137 HE2 0.16 -0.01 -0.20 -0.04 7.38 7.30 1r5vA1 PHE 137 HZ -0.01 -0.15 -0.19 -0.04 7.32 6.93 1r5vA1 LEU 138 H 0.20 0.63 0.38 -0.55 8.37 9.03 1r5vA1 LEU 138 HA 0.17 0.11 0.64 -0.75 4.35 4.51 1r5vA1 LEU 138 HB2 0.19 -0.04 -0.01 -0.04 1.64 1.74 1r5vA1 LEU 138 HB3 0.16 0.04 -0.01 -0.04 1.64 1.79 1r5vA1 LEU 138 HG 0.19 0.20 0.07 -0.04 1.64 2.05 1r5vA1 LEU 138 HD13 0.39 -0.02 -0.05 -0.04 0.93 1.20 1r5vA1 LEU 138 HD23 0.13 -0.04 -0.20 -0.04 0.89 0.73 1r5vA1 PRO 139 HA -0.19 0.16 0.53 -0.51 4.44 4.42 1r5vA1 PRO 139 HB2 -0.09 0.15 -0.08 -0.04 2.28 2.23 1r5vA1 PRO 139 HB3 -0.06 0.00 -0.01 -0.04 2.02 1.91 1r5vA1 PRO 139 HG2 -0.01 -0.01 -0.05 -0.04 2.03 1.92 1r5vA1 PRO 139 HG3 -0.04 -0.01 -0.11 -0.04 2.03 1.83 1r5vA1 PRO 139 HD2 0.07 0.03 0.11 -0.04 3.68 3.84 1r5vA1 PRO 139 HD3 0.07 0.16 0.08 -0.04 3.65 3.93 1r5vA1 ARG 140 H -0.23 0.32 0.13 -0.55 8.46 8.13 1r5vA1 ARG 140 HA -0.04 0.15 0.70 -0.75 4.34 4.40 1r5vA1 ARG 140 HB2 -0.21 0.22 -0.06 -0.04 1.90 1.80 1r5vA1 ARG 140 HB3 -0.10 -0.23 0.07 -0.04 1.80 1.50 1r5vA1 ARG 140 HG2 -0.03 -0.02 -0.09 -0.04 1.67 1.49 1r5vA1 ARG 140 HG3 -0.07 0.08 -0.43 -0.04 1.67 1.20 1r5vA1 ARG 140 HD2 -0.11 -0.10 -0.24 -0.04 3.22 2.73 1r5vA1 ARG 140 HD3 -0.22 0.06 -0.75 -0.04 3.22 2.27 1r5vA1 ASP 141 H -0.05 0.10 0.09 -0.55 8.40 8.00 1r5vA1 ASP 141 HA -0.05 0.12 0.44 -0.75 4.63 4.40 1r5vA1 ASP 141 HB2 -0.03 -0.04 0.07 -0.04 2.71 2.66 1r5vA1 ASP 141 HB3 -0.03 0.03 0.05 -0.04 2.70 2.71 1r5vA1 ASP 142 H -0.09 -0.09 -0.27 -0.55 8.40 7.40 1r5vA1 ASP 142 HA -0.01 0.27 0.78 -0.75 4.63 4.92 1r5vA1 ASP 142 HB2 0.14 -0.13 0.19 -0.04 2.71 2.87 1r5vA1 ASP 142 HB3 0.01 0.06 0.00 -0.04 2.70 2.73 1r5vA1 HIS 143 H 0.08 0.11 0.08 -0.55 8.41 8.13 1r5vA1 HIS 143 HA -0.20 0.23 0.67 -0.75 4.63 4.58 1r5vA1 HIS 143 HB2 -0.10 0.03 0.12 -0.04 3.26 3.28 1r5vA1 HIS 143 HB3 -0.08 0.02 0.03 -0.04 3.20 3.12 1r5vA1 HIS 143 HD2 -0.05 0.02 -0.13 -0.04 6.97 6.77 1r5vA1 HIS 143 HE1 -0.04 0.01 -0.05 -0.04 7.75 7.63 1r5vA1 LEU 144 H -0.45 -0.09 -0.28 -0.55 8.37 7.01 1r5vA1 LEU 144 HA -0.42 0.29 0.78 -0.75 4.35 4.25 1r5vA1 LEU 144 HB2 -0.33 -0.11 -0.05 -0.04 1.64 1.11 1r5vA1 LEU 144 HB3 -0.30 0.00 -0.02 -0.04 1.64 1.29 1r5vA1 LEU 144 HG -1.08 -0.17 -0.25 -0.04 1.64 0.09 1r5vA1 LEU 144 HD13 -0.20 0.03 -0.16 -0.04 0.93 0.56 1r5vA1 LEU 144 HD23 -0.22 0.04 -0.35 -0.04 0.89 0.31 1r5vA1 PHE 145 H -0.37 0.61 0.27 -0.55 8.34 8.30 1r5vA1 PHE 145 HA -0.23 0.31 0.96 -0.75 4.62 4.90 1r5vA1 PHE 145 HB2 -1.03 0.01 -0.05 -0.04 3.15 2.04 1r5vA1 PHE 145 HB3 -0.23 0.01 0.00 -0.04 3.06 2.80 1r5vA1 PHE 145 HD2 -0.21 0.11 -0.20 -0.04 7.28 6.94 1r5vA1 PHE 145 HE2 -0.11 -0.01 -0.12 -0.04 7.38 7.10 1r5vA1 PHE 145 HZ -0.31 -0.02 -0.10 -0.04 7.32 6.84 1r5vA1 ARG 146 H 0.08 0.63 0.30 -0.55 8.46 8.92 1r5vA1 ARG 146 HA 0.09 0.23 0.82 -0.75 4.34 4.72 1r5vA1 ARG 146 HB2 -0.04 0.03 0.12 -0.04 1.90 1.98 1r5vA1 ARG 146 HB3 -0.03 -0.12 -0.00 -0.04 1.80 1.60 1r5vA1 ARG 146 HG2 0.08 0.09 -0.24 -0.04 1.67 1.57 1r5vA1 ARG 146 HG3 0.19 -0.04 -0.17 -0.04 1.67 1.61 1r5vA1 ARG 146 HD2 0.34 -0.01 -0.08 -0.04 3.22 3.43 1r5vA1 ARG 146 HD3 0.17 -0.08 -0.09 -0.04 3.22 3.17 1r5vA1 LYS 147 H -0.11 0.61 0.36 -0.55 8.42 8.73 1r5vA1 LYS 147 HA 0.11 0.09 0.64 -0.75 4.32 4.41 1r5vA1 LYS 147 HB2 0.14 0.02 -0.47 -0.04 1.87 1.52 1r5vA1 LYS 147 HB3 0.01 -0.03 -0.11 -0.04 1.79 1.62 1r5vA1 LYS 147 HG2 -0.06 -0.01 -0.12 -0.04 1.46 1.22 1r5vA1 LYS 147 HG3 -0.24 0.17 -0.18 -0.04 1.46 1.17 1r5vA1 LYS 147 HD2 -0.50 -0.05 -0.24 -0.04 1.69 0.86 1r5vA1 LYS 147 HD3 -0.12 -0.04 -0.19 -0.04 1.68 1.29 1r5vA1 LYS 147 HE2 -1.10 -0.05 -0.17 -0.04 2.99 1.63 1r5vA1 LYS 147 HE3 -0.87 -0.07 -0.13 -0.04 2.99 1.89 1r5vA1 PHE 148 H 0.22 0.17 0.21 -0.55 8.34 8.39 1r5vA1 PHE 148 HA 0.01 0.36 1.21 -0.75 4.62 5.44 1r5vA1 PHE 148 HB2 -0.08 -0.08 0.08 -0.04 3.15 3.03 1r5vA1 PHE 148 HB3 -0.52 0.07 -0.05 -0.04 3.06 2.52 1r5vA1 PHE 148 HD2 0.05 -0.02 -0.10 -0.04 7.28 7.17 1r5vA1 PHE 148 HE2 -0.07 0.03 -0.09 -0.04 7.38 7.20 1r5vA1 PHE 148 HZ -0.13 0.03 -0.07 -0.04 7.32 7.11 1r5vA1 HIS 149 H 0.02 0.58 0.38 -0.55 8.41 8.85 1r5vA1 HIS 149 HA 0.01 0.22 1.08 -0.75 4.63 5.19 1r5vA1 HIS 149 HB2 -0.21 -0.01 0.11 -0.04 3.26 3.11 1r5vA1 HIS 149 HB3 0.11 0.02 0.01 -0.04 3.20 3.30 1r5vA1 HIS 149 HD2 -0.16 -0.05 -0.35 -0.04 6.97 6.36 1r5vA1 HIS 149 HE1 -0.05 0.01 -0.04 -0.04 7.75 7.63 1r5vA1 TYR 150 H 0.40 0.69 0.40 -0.55 8.29 9.23 1r5vA1 TYR 150 HA 0.27 0.37 1.15 -0.75 4.56 5.60 1r5vA1 TYR 150 HB2 0.06 -0.09 -0.02 -0.04 3.06 2.96 1r5vA1 TYR 150 HB3 0.00 0.02 -0.07 -0.04 2.98 2.89 1r5vA1 TYR 150 HD2 0.05 0.02 -0.27 -0.04 7.15 6.91 1r5vA1 TYR 150 HE2 0.00 0.00 -0.18 -0.04 6.85 6.64 1r5vA1 LEU 151 H -0.30 0.56 0.31 -0.55 8.37 8.39 1r5vA1 LEU 151 HA -0.45 0.28 1.08 -0.75 4.35 4.50 1r5vA1 LEU 151 HB2 -2.80 -0.01 -0.09 -0.04 1.64 -1.30 1r5vA1 LEU 151 HB3 -1.95 -0.09 0.06 -0.04 1.64 -0.38 1r5vA1 LEU 151 HG -0.50 0.10 -0.44 -0.04 1.64 0.76 1r5vA1 LEU 151 HD13 -0.31 0.01 -0.03 -0.04 0.93 0.56 1r5vA1 LEU 151 HD23 -0.43 -0.04 -0.14 -0.04 0.89 0.24 1r5vA1 THR 152 H -0.16 0.71 0.35 -0.55 8.28 8.63 1r5vA1 THR 152 HA -0.05 0.17 0.85 -0.75 4.39 4.61 1r5vA1 THR 152 HB -0.06 0.02 0.24 -0.04 4.32 4.48 1r5vA1 THR 152 HG23 -0.06 -0.00 -0.05 -0.04 1.22 1.06 1r5vA1 PHE 153 H -0.03 0.55 0.33 -0.55 8.34 8.64 1r5vA1 PHE 153 HA -0.10 0.12 0.57 -0.75 4.62 4.46 1r5vA1 PHE 153 HB2 -0.13 -0.02 -0.04 -0.04 3.15 2.92 1r5vA1 PHE 153 HB3 -0.37 0.09 -0.50 -0.04 3.06 2.23 1r5vA1 PHE 153 HD2 -0.25 0.10 -0.36 -0.04 7.28 6.72 1r5vA1 PHE 153 HE2 -0.13 -0.07 -0.31 -0.04 7.38 6.82 1r5vA1 PHE 153 HZ -0.35 -0.00 -0.17 -0.04 7.32 6.76 1r5vA1 LEU 154 H 0.09 0.19 0.06 -0.55 8.37 8.17 1r5vA1 LEU 154 HA -0.29 0.20 0.72 -0.75 4.35 4.24 1r5vA1 LEU 154 HB2 0.01 -0.04 0.13 -0.04 1.64 1.70 1r5vA1 LEU 154 HB3 -0.06 0.05 -0.04 -0.04 1.64 1.55 1r5vA1 LEU 154 HG -0.06 -0.05 -0.13 -0.04 1.64 1.35 1r5vA1 LEU 154 HD13 -0.03 -0.00 -0.01 -0.04 0.93 0.85 1r5vA1 LEU 154 HD23 -0.12 0.03 -0.03 -0.04 0.89 0.72 1r5vA1 PRO 155 HA 0.14 0.02 0.32 -0.51 4.44 4.41 1r5vA1 PRO 155 HB2 -0.36 -0.14 -0.19 -0.04 2.28 1.55 1r5vA1 PRO 155 HB3 -0.34 0.00 -0.15 -0.04 2.02 1.48 1r5vA1 PRO 155 HG2 -0.37 0.33 -0.04 -0.04 2.03 1.91 1r5vA1 PRO 155 HG3 -0.90 -0.03 -0.10 -0.04 2.03 0.96 1r5vA1 PRO 155 HD2 -0.30 -0.01 -0.17 -0.04 3.68 3.15 1r5vA1 PRO 155 HD3 -0.61 0.28 0.05 -0.04 3.65 3.33 1r5vA1 SER 156 H 0.17 0.29 0.19 -0.55 8.46 8.55 1r5vA1 SER 156 HA -0.01 0.06 0.58 -0.75 4.49 4.37 1r5vA1 SER 156 HB2 0.05 0.18 -0.04 -0.04 3.95 4.10 1r5vA1 SER 156 HB3 0.14 0.06 -0.02 -0.04 3.93 4.07 1r5vA1 THR 157 H 0.11 0.17 0.15 -0.55 8.28 8.16 1r5vA1 THR 157 HA 0.33 0.16 0.51 -0.75 4.39 4.64 1r5vA1 THR 157 HB 0.13 0.06 0.12 -0.04 4.32 4.60 1r5vA1 THR 157 HG23 0.22 -0.01 0.03 -0.04 1.22 1.42 1r5vA1 ASP 158 H 0.11 -0.04 -0.18 -0.55 8.40 7.75 1r5vA1 ASP 158 HA 0.12 0.30 0.98 -0.75 4.63 5.27 1r5vA1 ASP 158 HB2 0.07 0.04 0.09 -0.04 2.71 2.87 1r5vA1 ASP 158 HB3 0.07 0.01 0.01 -0.04 2.70 2.75 1r5vA1 ASP 159 H 0.16 0.06 -0.13 -0.55 8.40 7.95 1r5vA1 ASP 159 HA -0.03 0.20 0.89 -0.75 4.63 4.93 1r5vA1 ASP 159 HB2 0.20 -0.00 0.01 -0.04 2.71 2.88 1r5vA1 ASP 159 HB3 -0.23 0.01 0.09 -0.04 2.70 2.53 1r5vA1 PHE 160 H -0.59 0.18 0.27 -0.55 8.34 7.65 1r5vA1 PHE 160 HA 0.13 0.20 0.84 -0.75 4.62 5.03 1r5vA1 PHE 160 HB2 0.02 0.06 0.10 -0.04 3.15 3.28 1r5vA1 PHE 160 HB3 0.09 0.09 -0.17 -0.04 3.06 3.04 1r5vA1 PHE 160 HD2 0.07 0.11 -0.25 -0.04 7.28 7.17 1r5vA1 PHE 160 HE2 0.06 0.02 -0.09 -0.04 7.38 7.33 1r5vA1 PHE 160 HZ 0.04 0.08 -0.16 -0.04 7.32 7.24 1r5vA1 TYR 161 H 0.31 0.80 0.42 -0.55 8.29 9.27 1r5vA1 TYR 161 HA 0.09 0.26 1.17 -0.75 4.56 5.33 1r5vA1 TYR 161 HB2 0.24 -0.01 0.02 -0.04 3.06 3.27 1r5vA1 TYR 161 HB3 0.15 0.03 0.08 -0.04 2.98 3.20 1r5vA1 TYR 161 HD2 0.13 0.07 -0.14 -0.04 7.15 7.18 1r5vA1 TYR 161 HE2 0.10 0.01 -0.16 -0.04 6.85 6.77 1r5vA1 ASP 162 H 0.33 0.55 0.36 -0.55 8.40 9.09 1r5vA1 ASP 162 HA 0.21 0.36 0.73 -0.75 4.63 5.18 1r5vA1 ASP 162 HB2 0.19 -0.09 -0.11 -0.04 2.71 2.67 1r5vA1 ASP 162 HB3 0.14 0.03 -0.22 -0.04 2.70 2.61 1r5vA1 CYS 163 H 0.03 0.59 0.25 -0.55 8.50 8.83 1r5vA1 CYS 163 HA -0.47 0.17 0.88 -0.75 4.58 4.41 1r5vA1 CYS 163 HB2 -0.51 -0.00 -0.04 -0.04 2.97 2.37 1r5vA1 CYS 163 HB3 -0.23 -0.05 0.11 -0.04 2.97 2.76 1r5vA1 GLU 164 H -0.24 0.81 0.28 -0.55 8.60 8.91 1r5vA1 GLU 164 HA -0.11 0.38 1.11 -0.75 4.29 4.92 1r5vA1 GLU 164 HB2 -0.04 -0.02 -0.06 -0.04 2.09 1.92 1r5vA1 GLU 164 HB3 -0.09 -0.10 0.07 -0.04 1.99 1.83 1r5vA1 GLU 164 HG2 -0.06 0.05 -0.23 -0.04 2.34 2.06 1r5vA1 GLU 164 HG3 -0.02 -0.01 -0.21 -0.04 2.34 2.05 1r5vA1 VAL 165 H -0.14 0.84 0.32 -0.55 8.24 8.71 1r5vA1 VAL 165 HA -0.22 0.33 1.08 -0.75 4.13 4.57 1r5vA1 VAL 165 HB -0.20 -0.01 0.04 -0.04 2.12 1.91 1r5vA1 VAL 165 HG13 -0.28 -0.02 -0.26 -0.04 0.97 0.38 1r5vA1 VAL 165 HG23 -0.34 -0.02 -0.32 -0.04 0.95 0.24 1r5vA1 ASP 166 H -0.13 0.60 0.34 -0.55 8.40 8.67 1r5vA1 ASP 166 HA -0.03 0.12 0.94 -0.75 4.63 4.90 1r5vA1 ASP 166 HB2 -0.05 0.02 -0.03 -0.04 2.71 2.61 1r5vA1 ASP 166 HB3 -0.05 -0.07 0.06 -0.04 2.70 2.60 1r5vA1 HIS 167 H 0.05 0.37 0.13 -0.55 8.41 8.41 1r5vA1 HIS 167 HA -0.16 0.17 0.71 -0.75 4.63 4.59 1r5vA1 HIS 167 HB2 -0.21 0.06 -0.24 -0.04 3.26 2.83 1r5vA1 HIS 167 HB3 -0.08 -0.03 -0.03 -0.04 3.20 3.02 1r5vA1 HIS 167 HD2 -0.21 0.21 0.15 -0.04 6.97 7.08 1r5vA1 HIS 167 HE1 0.10 0.19 -0.25 -0.04 7.75 7.75 1r5vA1 TRP 168 H -0.66 0.22 0.09 -0.55 7.97 7.07 1r5vA1 TRP 168 HA -0.12 0.12 0.34 -0.75 4.62 4.20 1r5vA1 TRP 168 HB2 -0.31 0.00 0.06 -0.04 3.23 2.94 1r5vA1 TRP 168 HB3 -0.12 0.06 -0.00 -0.04 3.23 3.12 1r5vA1 TRP 168 HD1 -0.12 0.01 -0.08 -0.04 7.22 6.99 1r5vA1 TRP 168 HE1 -0.08 -0.00 -0.06 -0.04 10.20 10.02 1r5vA1 TRP 168 HE3 -0.12 0.04 0.01 -0.04 7.59 7.48 1r5vA1 TRP 168 HZ2 -0.07 -0.02 -0.04 -0.04 7.44 7.27 1r5vA1 TRP 168 HZ3 -0.09 0.03 0.02 -0.04 7.13 7.05 1r5vA1 TRP 168 HH2 -0.07 -0.03 -0.01 -0.04 7.19 7.03 1r5vA1 GLY 169 H 0.32 0.03 -0.45 -0.55 8.43 7.78 1r5vA1 GLY 169 HA2 0.15 0.12 0.41 -0.51 4.01 4.18 1r5vA1 GLY 169 HA3 0.26 -0.05 0.08 -0.51 4.01 3.79 1r5vA1 LEU 170 H 0.14 0.56 -0.41 -0.55 8.37 8.12 1r5vA1 LEU 170 HA 0.05 0.10 0.89 -0.75 4.35 4.63 1r5vA1 LEU 170 HB2 0.05 -0.01 0.00 -0.04 1.64 1.65 1r5vA1 LEU 170 HB3 0.02 0.14 -0.01 -0.04 1.64 1.74 1r5vA1 LEU 170 HG 0.08 -0.14 -0.12 -0.04 1.64 1.42 1r5vA1 LEU 170 HD13 -0.03 -0.08 0.00 -0.04 0.93 0.78 1r5vA1 LEU 170 HD23 -0.02 0.04 -0.03 -0.04 0.89 0.85 1r5vA1 GLU 171 H 0.02 0.09 0.13 -0.55 8.60 8.29 1r5vA1 GLU 171 HA 0.01 0.07 0.41 -0.75 4.29 4.03 1r5vA1 GLU 171 HB2 0.00 -0.10 0.20 -0.04 2.09 2.16 1r5vA1 GLU 171 HB3 0.00 0.00 0.05 -0.04 1.99 2.01 1r5vA1 GLU 171 HG2 0.01 0.01 0.11 -0.04 2.34 2.43 1r5vA1 GLU 171 HG3 0.00 -0.01 0.08 -0.04 2.34 2.37 1r5vA1 GLU 172 H 0.00 0.09 0.05 -0.55 8.60 8.20 1r5vA1 GLU 172 HA 0.01 0.20 0.74 -0.75 4.29 4.48 1r5vA1 GLU 172 HB2 -0.00 0.08 0.04 -0.04 2.09 2.17 1r5vA1 GLU 172 HB3 0.00 -0.01 -0.02 -0.04 1.99 1.91 1r5vA1 GLU 172 HG2 -0.00 -0.11 0.02 -0.04 2.34 2.21 1r5vA1 GLU 172 HG3 -0.00 0.04 -0.08 -0.04 2.34 2.25 1r5vA1 PRO 173 HA -0.02 0.07 0.52 -0.51 4.44 4.49 1r5vA1 PRO 173 HB2 -0.03 0.04 -0.15 -0.04 2.28 2.09 1r5vA1 PRO 173 HB3 -0.02 -0.02 -0.01 -0.04 2.02 1.93 1r5vA1 PRO 173 HG2 -0.01 0.01 0.02 -0.04 2.03 2.02 1r5vA1 PRO 173 HG3 -0.00 0.03 0.00 -0.04 2.03 2.02 1r5vA1 PRO 173 HD2 0.00 0.07 0.18 -0.04 3.68 3.89 1r5vA1 PRO 173 HD3 0.00 0.14 0.12 -0.04 3.65 3.88 1r5vA1 LEU 174 H -0.05 0.69 0.41 -0.55 8.37 8.87 1r5vA1 LEU 174 HA -0.03 0.09 0.77 -0.75 4.35 4.42 1r5vA1 LEU 174 HB2 -0.05 0.03 0.13 -0.04 1.64 1.71 1r5vA1 LEU 174 HB3 -0.09 0.00 0.20 -0.04 1.64 1.71 1r5vA1 LEU 174 HG -0.07 -0.04 -0.18 -0.04 1.64 1.31 1r5vA1 LEU 174 HD13 -0.03 -0.03 0.06 -0.04 0.93 0.88 1r5vA1 LEU 174 HD23 -0.08 -0.01 -0.02 -0.04 0.89 0.75 1r5vA1 ARG 175 H -0.02 0.20 0.15 -0.55 8.46 8.24 1r5vA1 ARG 175 HA -0.03 0.35 1.09 -0.75 4.34 5.00 1r5vA1 ARG 175 HB2 0.01 0.02 -0.02 -0.04 1.90 1.87 1r5vA1 ARG 175 HB3 0.05 -0.04 -0.04 -0.04 1.80 1.72 1r5vA1 ARG 175 HG2 0.04 -0.00 -0.25 -0.04 1.67 1.41 1r5vA1 ARG 175 HG3 0.01 0.02 -0.23 -0.04 1.67 1.42 1r5vA1 ARG 175 HD2 0.10 -0.04 -0.18 -0.04 3.22 3.07 1r5vA1 ARG 175 HD3 0.07 -0.01 -0.18 -0.04 3.22 3.06 1r5vA1 LYS 176 H -0.02 0.59 0.25 -0.55 8.42 8.69 1r5vA1 LYS 176 HA 0.07 0.18 1.06 -0.75 4.32 4.88 1r5vA1 LYS 176 HB2 -0.00 -0.04 0.01 -0.04 1.87 1.79 1r5vA1 LYS 176 HB3 0.08 0.05 -0.05 -0.04 1.79 1.83 1r5vA1 LYS 176 HG2 -0.04 -0.06 -0.19 -0.04 1.46 1.13 1r5vA1 LYS 176 HG3 -0.01 0.22 -0.21 -0.04 1.46 1.42 1r5vA1 LYS 176 HD2 0.04 -0.01 0.13 -0.04 1.69 1.81 1r5vA1 LYS 176 HD3 -0.00 -0.03 -0.10 -0.04 1.68 1.51 1r5vA1 LYS 176 HE2 0.02 -0.05 0.08 -0.04 2.99 2.99 1r5vA1 LYS 176 HE3 -0.00 0.07 0.12 -0.04 2.99 3.14 1r5vA1 HIS 177 H 0.21 0.15 0.20 -0.55 8.41 8.42 1r5vA1 HIS 177 HA 0.21 0.27 0.79 -0.75 4.63 5.15 1r5vA1 HIS 177 HB2 0.05 -0.00 0.07 -0.04 3.26 3.35 1r5vA1 HIS 177 HB3 0.05 -0.02 0.06 -0.04 3.20 3.26 1r5vA1 HIS 177 HD2 -0.00 -0.04 -0.20 -0.04 6.97 6.69 1r5vA1 HIS 177 HE1 -0.47 -0.05 -0.09 -0.04 7.75 7.10 1r5vA1 TRP 178 H -0.27 0.61 0.32 -0.55 7.97 8.08 1r5vA1 TRP 178 HA 0.05 0.15 0.73 -0.75 4.62 4.80 1r5vA1 TRP 178 HB2 0.06 0.07 -0.29 -0.04 3.23 3.03 1r5vA1 TRP 178 HB3 0.03 -0.09 -0.09 -0.04 3.23 3.04 1r5vA1 TRP 178 HD1 0.06 0.22 -0.05 -0.04 7.22 7.40 1r5vA1 TRP 178 HE1 0.07 -0.04 0.01 -0.04 10.20 10.19 1r5vA1 TRP 178 HE3 -0.03 -0.06 -0.43 -0.04 7.59 7.04 1r5vA1 TRP 178 HZ2 0.20 -0.01 -0.05 -0.04 7.44 7.55 1r5vA1 TRP 178 HZ3 0.12 -0.03 -0.20 -0.04 7.13 6.97 1r5vA1 TRP 178 HH2 0.47 -0.05 -0.13 -0.04 7.19 7.44 1r5vA1 GLU 179 H -0.99 0.32 0.19 -0.55 8.60 7.57 1r5vA1 GLU 179 HA -0.10 0.13 0.87 -0.75 4.29 4.44 1r5vA1 GLU 179 HB2 -0.15 -0.06 0.00 -0.04 2.09 1.84 1r5vA1 GLU 179 HB3 -0.15 0.15 -0.06 -0.04 1.99 1.89 1r5vA1 GLU 179 HG2 0.16 0.18 0.10 -0.04 2.34 2.74 1r5vA1 GLU 179 HG3 0.16 -0.05 -0.06 -0.04 2.34 2.34 1r5vA1 PHE 180 H -0.01 0.24 0.16 -0.55 8.34 8.18 1r5vA1 PHE 180 HA -0.60 0.09 0.61 -0.75 4.62 3.97 1r5vA1 PHE 180 HB2 0.35 -0.05 0.02 -0.04 3.15 3.43 1r5vA1 PHE 180 HB3 0.10 0.17 0.09 -0.04 3.06 3.38 1r5vA1 PHE 180 HD2 0.20 -0.00 -0.20 -0.04 7.28 7.24 1r5vA1 PHE 180 HE2 0.09 0.13 -0.15 -0.04 7.38 7.41 1r5vA1 PHE 180 HZ 0.06 0.01 -0.12 -0.04 7.32 7.23 1r5vA1 GLU 181 H -0.87 0.27 0.18 -0.55 8.60 7.64 1r5vA1 GLU 181 HA -0.51 0.11 0.77 -0.75 4.29 3.91 1r5vA1 GLU 181 HB2 -0.29 0.02 0.09 -0.04 2.09 1.87 1r5vA1 GLU 181 HB3 -0.24 -0.03 0.03 -0.04 1.99 1.70 1r5vA1 GLU 181 HG2 -0.25 0.15 -0.20 -0.04 2.34 2.00 1r5vA1 GLU 181 HG3 -0.35 0.08 -0.37 -0.04 2.34 1.66 1r5vA1 GLU 182 H -0.35 0.14 0.03 -0.55 8.60 7.88 1r5vA1 GLU 182 HA -0.17 0.20 0.50 -0.75 4.29 4.06 1r5vA1 GLU 182 HB2 -0.03 0.01 0.10 -0.04 2.09 2.13 1r5vA1 GLU 182 HB3 0.03 0.04 0.08 -0.04 1.99 2.11 1r5vA1 GLU 182 HG2 0.40 0.04 -0.02 -0.04 2.34 2.72 1r5vA1 GLU 182 HG3 0.24 -0.04 -0.07 -0.04 2.34 2.42