============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. PHE 2 1.000 55.182 60.822 98.301 -99.200 -91.000 HIS 5 0.900 62.842 65.191 93.593 -99.200 -91.000 HIS 14 0.900 65.215 56.362 110.695 -99.200 -91.000 HIS 15 0.900 63.126 55.300 102.813 -99.200 -91.000 TYR 22 0.840 57.573 57.736 94.749 -99.200 -91.000 TYR 35 0.840 60.773 43.158 80.512 -99.200 -91.000 HIS 42 0.900 63.354 61.669 82.852 -99.200 -91.000 PHE 52 1.000 79.241 46.770 94.897 -99.200 -91.000 PHE 63 1.000 73.135 50.305 93.482 -99.200 -91.000 TYR 68 0.840 76.669 51.178 82.746 -99.200 -91.000 TYR 76 0.840 83.336 47.061 90.981 -99.200 -91.000 HIS 86 0.900 95.369 49.289 106.200 -99.200 -91.000 TYR 101 0.840 82.548 59.463 91.315 -99.200 -91.000 TYR 106 0.840 80.481 50.932 102.560 -99.200 -91.000 PHE 109 1.000 82.941 43.300 105.297 -99.200 -91.000 PHE 120 1.000 81.289 63.459 108.732 -99.200 -91.000 PHE 126 1.000 71.464 55.856 96.089 -99.200 -91.000 TYR 133 0.840 68.923 47.742 109.267 -99.200 -91.000 HIS 134 0.900 70.859 42.864 100.254 -99.200 -91.000 HIS 148 0.900 56.146 36.331 90.101 -99.200 -91.000 HIS 154 0.900 45.511 44.907 102.552 -99.200 -91.000 TYR 158 0.840 57.131 38.180 103.918 -99.200 -91.000 TYR 160 0.840 65.090 33.835 106.271 -99.200 -91.000 TRP 192 1.040 63.703 32.732 116.530 -99.200 -91.000 TRP6 192 1.020 62.017 32.618 118.180 -99.200 -91.000 HIS 194 0.900 70.775 40.854 118.085 -99.200 -91.000 PHE 197 1.000 65.454 45.008 113.209 -99.200 -91.000 PHE 204 1.000 59.271 50.489 112.334 -99.200 -91.000 PHE 227 1.000 54.724 34.997 96.938 -99.200 -91.000 HIS 229 0.900 60.358 35.238 100.599 -99.200 -91.000 TRP 233 1.040 70.164 27.001 106.396 -99.200 -91.000 TRP6 233 1.020 71.103 24.829 106.547 -99.200 -91.000 TRP 243 1.040 80.749 24.369 107.270 -99.200 -91.000 TRP6 243 1.020 80.177 24.510 104.995 -99.200 -91.000 TYR 253 0.840 64.417 25.366 112.134 -99.200 -91.000 PHE 270 1.000 63.072 28.434 97.418 -99.200 -91.000 HIS 272 0.900 68.630 30.993 98.252 -99.200 -91.000 PHE 277 1.000 76.446 26.919 98.560 -99.200 -91.000 HIS 278 0.900 70.298 24.735 92.663 -99.200 -91.000 TYR 292 0.840 78.858 17.685 106.719 -99.200 -91.000 PHE 306 1.000 67.612 26.978 92.353 -99.200 -91.000 TYR 310 0.840 56.274 23.887 94.682 -99.200 -91.000 PHE 314 1.000 67.392 31.294 88.331 -99.200 -91.000 HIS 322 0.900 63.176 45.670 85.765 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dxhA1 ALA 1 HA 0.01 -0.10 0.17 -0.75 4.34 3.67 1dxhA1 ALA 1 HB3 0.01 -0.01 -0.02 -0.04 1.41 1.34 1dxhA1 PHE 2 H 0.10 0.04 0.08 -0.55 8.34 8.02 1dxhA1 PHE 2 HA -0.15 0.03 0.50 -0.75 4.62 4.25 1dxhA1 PHE 2 HB2 -0.12 -0.02 0.12 -0.04 3.15 3.08 1dxhA1 PHE 2 HB3 -0.19 -0.01 0.14 -0.04 3.06 2.96 1dxhA1 PHE 2 HD2 -0.45 -0.00 -0.10 -0.04 7.28 6.69 1dxhA1 PHE 2 HE2 -0.43 -0.04 -0.08 -0.04 7.38 6.80 1dxhA1 PHE 2 HZ -0.12 -0.13 -0.18 -0.04 7.32 6.85 1dxhA1 ASN 3 H -0.81 0.20 0.28 -0.55 8.53 7.64 1dxhA1 ASN 3 HA -0.60 0.13 0.75 -0.75 4.76 4.29 1dxhA1 ASN 3 HB2 -1.03 0.01 0.07 -0.04 2.88 1.89 1dxhA1 ASN 3 HB3 -0.45 0.13 -0.40 -0.04 2.79 2.03 1dxhA1 ASN 3 HD21 -0.17 -0.09 0.03 -0.04 7.03 6.76 1dxhA1 ASN 3 HD22 -0.24 0.65 0.11 -0.04 7.74 8.22 1dxhA1 MET 4 H -0.30 0.32 0.08 -0.55 8.47 8.02 1dxhA1 MET 4 HA -0.21 0.16 0.81 -0.75 4.52 4.52 1dxhA1 MET 4 HB2 0.09 0.04 0.01 -0.04 2.15 2.25 1dxhA1 MET 4 HB3 0.01 -0.04 0.13 -0.04 2.03 2.09 1dxhA1 MET 4 HG2 -0.20 0.03 -0.09 -0.04 2.63 2.33 1dxhA1 MET 4 HG3 -0.30 -0.05 -0.40 -0.04 2.56 1.76 1dxhA1 MET 4 HE3 0.06 -0.01 -0.01 -0.04 2.10 2.09 1dxhA1 HIS 5 H -0.24 0.04 -0.07 -0.55 8.41 7.60 1dxhA1 HIS 5 HA 0.02 0.31 0.64 -0.75 4.63 4.84 1dxhA1 HIS 5 HB2 -0.04 -0.09 0.07 -0.04 3.26 3.16 1dxhA1 HIS 5 HB3 -0.01 0.06 0.01 -0.04 3.20 3.22 1dxhA1 HIS 5 HD2 0.03 0.33 0.02 -0.04 6.97 7.30 1dxhA1 HIS 5 HE1 -0.02 -0.11 -0.09 -0.04 7.75 7.50 1dxhA1 ASN 6 H 0.12 0.61 0.39 -0.55 8.53 9.10 1dxhA1 ASN 6 HA 0.04 0.04 0.38 -0.75 4.76 4.47 1dxhA1 ASN 6 HB2 0.04 -0.03 -0.28 -0.04 2.88 2.56 1dxhA1 ASN 6 HB3 0.02 0.06 0.15 -0.04 2.79 2.97 1dxhA1 ASN 6 HD21 -0.00 0.04 0.05 -0.04 7.03 7.08 1dxhA1 ASN 6 HD22 0.02 0.06 0.12 -0.04 7.74 7.90 1dxhA1 ARG 7 H 0.08 0.31 -0.28 -0.55 8.46 8.02 1dxhA1 ARG 7 HA 0.01 0.05 0.73 -0.75 4.34 4.38 1dxhA1 ARG 7 HB2 0.09 0.18 0.09 -0.04 1.90 2.21 1dxhA1 ARG 7 HB3 0.04 -0.05 0.01 -0.04 1.80 1.77 1dxhA1 ARG 7 HG2 -0.02 0.18 -0.34 -0.04 1.67 1.45 1dxhA1 ARG 7 HG3 -0.06 -0.10 -0.02 -0.04 1.67 1.45 1dxhA1 ARG 7 HD2 -0.07 -0.08 0.05 -0.04 3.22 3.08 1dxhA1 ARG 7 HD3 -0.07 0.03 -0.03 -0.04 3.22 3.10 1dxhA1 ASN 8 H 0.03 0.07 0.17 -0.55 8.53 8.25 1dxhA1 ASN 8 HA -0.04 0.16 0.67 -0.75 4.76 4.79 1dxhA1 ASN 8 HB2 0.02 -0.10 0.04 -0.04 2.88 2.80 1dxhA1 ASN 8 HB3 -0.02 0.04 0.12 -0.04 2.79 2.89 1dxhA1 ASN 8 HD21 -0.06 0.17 0.01 -0.04 7.03 7.10 1dxhA1 ASN 8 HD22 -0.03 -0.10 0.01 -0.04 7.74 7.57 1dxhA1 LEU 9 H 0.11 0.65 0.21 -0.55 8.37 8.79 1dxhA1 LEU 9 HA 0.13 0.09 0.78 -0.75 4.35 4.59 1dxhA1 LEU 9 HB2 0.29 0.19 -0.09 -0.04 1.64 1.99 1dxhA1 LEU 9 HB3 0.32 -0.11 0.24 -0.04 1.64 2.06 1dxhA1 LEU 9 HG -0.03 -0.17 -0.08 -0.04 1.64 1.31 1dxhA1 LEU 9 HD13 -0.09 0.05 -0.05 -0.04 0.93 0.80 1dxhA1 LEU 9 HD23 0.06 -0.00 -0.11 -0.04 0.89 0.79 1dxhA1 LEU 10 H 0.07 0.06 0.04 -0.55 8.37 7.99 1dxhA1 LEU 10 HA 0.05 0.22 1.05 -0.75 4.35 4.92 1dxhA1 LEU 10 HB2 0.04 -0.01 -0.00 -0.04 1.64 1.63 1dxhA1 LEU 10 HB3 0.03 -0.03 -0.00 -0.04 1.64 1.60 1dxhA1 LEU 10 HG 0.04 -0.07 -0.34 -0.04 1.64 1.24 1dxhA1 LEU 10 HD13 0.01 0.02 -0.08 -0.04 0.93 0.84 1dxhA1 LEU 10 HD23 0.01 0.02 -0.19 -0.04 0.89 0.69 1dxhA1 SER 11 H -0.08 -0.19 0.16 -0.55 8.46 7.80 1dxhA1 SER 11 HA -0.31 0.15 0.53 -0.75 4.49 4.10 1dxhA1 SER 11 HB2 -1.60 0.07 0.02 -0.04 3.95 2.40 1dxhA1 SER 11 HB3 -0.56 0.13 -0.31 -0.04 3.93 3.16 1dxhA1 LEU 12 H -0.14 -0.11 0.14 -0.55 8.37 7.71 1dxhA1 LEU 12 HA -0.32 0.08 0.30 -0.75 4.35 3.66 1dxhA1 LEU 12 HB2 -0.13 0.31 0.39 -0.04 1.64 2.17 1dxhA1 LEU 12 HB3 -0.15 0.09 0.11 -0.04 1.64 1.65 1dxhA1 LEU 12 HG -0.14 -0.17 -0.42 -0.04 1.64 0.87 1dxhA1 LEU 12 HD13 -0.08 0.05 -0.05 -0.04 0.93 0.81 1dxhA1 LEU 12 HD23 -0.32 0.01 -0.06 -0.04 0.89 0.48 1dxhA1 MET 13 H -0.24 -0.06 -0.50 -0.55 8.47 7.13 1dxhA1 MET 13 HA -0.25 0.19 0.32 -0.75 4.52 4.03 1dxhA1 MET 13 HB2 -0.39 -0.12 -0.03 -0.04 2.15 1.57 1dxhA1 MET 13 HB3 -0.36 0.08 -0.06 -0.04 2.03 1.64 1dxhA1 MET 13 HG2 -0.01 0.06 -0.10 -0.04 2.63 2.54 1dxhA1 MET 13 HG3 -0.10 -0.06 -0.08 -0.04 2.56 2.28 1dxhA1 MET 13 HE3 0.31 0.02 -0.06 -0.04 2.10 2.32 1dxhA1 HIS 14 H -0.03 -0.11 -0.35 -0.55 8.41 7.38 1dxhA1 HIS 14 HA 0.04 0.29 0.83 -0.75 4.63 5.04 1dxhA1 HIS 14 HB2 0.04 -0.05 0.02 -0.04 3.26 3.24 1dxhA1 HIS 14 HB3 0.01 0.08 0.14 -0.04 3.20 3.38 1dxhA1 HIS 14 HD2 0.02 -0.10 -0.08 -0.04 6.97 6.77 1dxhA1 HIS 14 HE1 0.07 0.03 -0.09 -0.04 7.75 7.71 1dxhA1 HIS 15 H 0.07 0.47 -0.45 -0.55 8.41 7.96 1dxhA1 HIS 15 HA 0.02 0.14 0.85 -0.75 4.63 4.88 1dxhA1 HIS 15 HB2 -0.05 0.06 0.12 -0.04 3.26 3.35 1dxhA1 HIS 15 HB3 -0.00 0.05 -0.03 -0.04 3.20 3.17 1dxhA1 HIS 15 HD2 0.02 -0.30 -0.36 -0.04 6.97 6.28 1dxhA1 HIS 15 HE1 0.07 0.14 -0.02 -0.04 7.75 7.89 1dxhA1 SER 16 H 0.03 0.12 0.07 -0.55 8.46 8.13 1dxhA1 SER 16 HA -0.00 0.22 0.50 -0.75 4.49 4.45 1dxhA1 SER 16 HB2 0.03 0.00 0.15 -0.04 3.95 4.10 1dxhA1 SER 16 HB3 0.03 0.12 0.09 -0.04 3.93 4.13 1dxhA1 THR 17 H 0.01 0.22 0.19 -0.55 8.28 8.15 1dxhA1 THR 17 HA 0.00 0.16 0.38 -0.75 4.39 4.18 1dxhA1 THR 17 HB 0.00 -0.08 0.18 -0.04 4.32 4.38 1dxhA1 THR 17 HG23 0.01 0.02 0.05 -0.04 1.22 1.26 1dxhA1 ARG 18 H 0.02 0.08 -0.12 -0.55 8.46 7.89 1dxhA1 ARG 18 HA -0.02 0.12 0.31 -0.75 4.34 3.98 1dxhA1 ARG 18 HB2 -0.17 0.06 0.03 -0.04 1.90 1.78 1dxhA1 ARG 18 HB3 -0.04 0.05 0.08 -0.04 1.80 1.85 1dxhA1 ARG 18 HG2 0.05 -0.08 0.03 -0.04 1.67 1.63 1dxhA1 ARG 18 HG3 0.14 0.02 -0.14 -0.04 1.67 1.65 1dxhA1 ARG 18 HD2 0.18 0.02 -0.01 -0.04 3.22 3.36 1dxhA1 ARG 18 HD3 0.05 0.04 -0.05 -0.04 3.22 3.21 1dxhA1 GLU 19 H 0.11 0.05 -0.38 -0.55 8.60 7.84 1dxhA1 GLU 19 HA 0.36 0.10 0.43 -0.75 4.29 4.44 1dxhA1 GLU 19 HB2 0.15 0.06 0.09 -0.04 2.09 2.34 1dxhA1 GLU 19 HB3 0.20 0.04 0.02 -0.04 1.99 2.22 1dxhA1 GLU 19 HG2 0.23 0.09 -0.01 -0.04 2.34 2.61 1dxhA1 GLU 19 HG3 0.15 -0.12 0.03 -0.04 2.34 2.36 1dxhA1 LEU 20 H 0.10 0.55 -0.16 -0.55 8.37 8.32 1dxhA1 LEU 20 HA 0.08 -0.02 0.33 -0.75 4.35 3.98 1dxhA1 LEU 20 HB2 0.03 0.16 0.03 -0.04 1.64 1.82 1dxhA1 LEU 20 HB3 0.01 -0.03 -0.07 -0.04 1.64 1.50 1dxhA1 LEU 20 HG 0.06 0.07 -0.12 -0.04 1.64 1.62 1dxhA1 LEU 20 HD13 -0.04 0.02 -0.13 -0.04 0.93 0.74 1dxhA1 LEU 20 HD23 -0.04 -0.04 -0.06 -0.04 0.89 0.72 1dxhA1 ARG 21 H 0.06 0.52 -0.19 -0.55 8.46 8.29 1dxhA1 ARG 21 HA 0.02 0.05 0.56 -0.75 4.34 4.21 1dxhA1 ARG 21 HB2 0.01 0.06 0.11 -0.04 1.90 2.04 1dxhA1 ARG 21 HB3 0.01 -0.03 0.04 -0.04 1.80 1.77 1dxhA1 ARG 21 HG2 0.02 -0.04 0.00 -0.04 1.67 1.61 1dxhA1 ARG 21 HG3 0.02 0.31 0.06 -0.04 1.67 2.01 1dxhA1 ARG 21 HD2 0.02 0.04 -0.01 -0.04 3.22 3.23 1dxhA1 ARG 21 HD3 0.00 -0.04 -0.05 -0.04 3.22 3.10 1dxhA1 TYR 22 H 0.18 0.46 -0.25 -0.55 8.29 8.13 1dxhA1 TYR 22 HA -0.01 0.02 0.40 -0.75 4.56 4.21 1dxhA1 TYR 22 HB2 -0.01 0.00 0.11 -0.04 3.06 3.12 1dxhA1 TYR 22 HB3 0.17 0.18 0.24 -0.04 2.98 3.53 1dxhA1 TYR 22 HD2 0.13 0.01 -0.01 -0.04 7.15 7.23 1dxhA1 TYR 22 HE2 0.07 0.00 -0.04 -0.04 6.85 6.84 1dxhA1 LEU 23 H 0.11 0.55 -0.08 -0.55 8.37 8.40 1dxhA1 LEU 23 HA -0.32 0.02 0.38 -0.75 4.35 3.67 1dxhA1 LEU 23 HB2 0.01 0.11 0.09 -0.04 1.64 1.80 1dxhA1 LEU 23 HB3 -0.05 -0.06 -0.04 -0.04 1.64 1.44 1dxhA1 LEU 23 HG 0.21 0.14 0.01 -0.04 1.64 1.96 1dxhA1 LEU 23 HD13 0.09 -0.03 -0.09 -0.04 0.93 0.86 1dxhA1 LEU 23 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.71 1dxhA1 LEU 24 H -0.03 0.42 -0.41 -0.55 8.37 7.80 1dxhA1 LEU 24 HA -0.06 -0.01 0.46 -0.75 4.35 3.99 1dxhA1 LEU 24 HB2 -0.02 0.12 0.18 -0.04 1.64 1.88 1dxhA1 LEU 24 HB3 -0.03 -0.03 -0.00 -0.04 1.64 1.53 1dxhA1 LEU 24 HG -0.03 0.17 0.05 -0.04 1.64 1.80 1dxhA1 LEU 24 HD13 -0.02 -0.02 -0.08 -0.04 0.93 0.78 1dxhA1 LEU 24 HD23 -0.05 -0.03 -0.01 -0.04 0.89 0.75 1dxhA1 ASP 25 H -0.06 0.59 -0.13 -0.55 8.40 8.25 1dxhA1 ASP 25 HA -0.04 0.03 0.48 -0.75 4.63 4.34 1dxhA1 ASP 25 HB2 -0.04 0.16 0.26 -0.04 2.71 3.05 1dxhA1 ASP 25 HB3 -0.02 -0.06 0.02 -0.04 2.70 2.60 1dxhA1 LEU 26 H -0.22 0.69 -0.02 -0.55 8.37 8.28 1dxhA1 LEU 26 HA -0.10 0.01 0.36 -0.75 4.35 3.86 1dxhA1 LEU 26 HB2 -0.49 0.08 0.09 -0.04 1.64 1.28 1dxhA1 LEU 26 HB3 -0.30 0.04 0.13 -0.04 1.64 1.47 1dxhA1 LEU 26 HG -0.11 -0.06 -0.07 -0.04 1.64 1.36 1dxhA1 LEU 26 HD13 -0.05 -0.01 0.01 -0.04 0.93 0.84 1dxhA1 LEU 26 HD23 -0.19 0.01 -0.01 -0.04 0.89 0.67 1dxhA1 SER 27 H -0.11 0.51 -0.29 -0.55 8.46 8.03 1dxhA1 SER 27 HA -0.04 0.06 0.31 -0.75 4.49 4.06 1dxhA1 SER 27 HB2 -0.06 0.14 0.10 -0.04 3.95 4.10 1dxhA1 SER 27 HB3 -0.03 -0.11 -0.15 -0.04 3.93 3.60 1dxhA1 ARG 28 H -0.06 0.53 -0.15 -0.55 8.46 8.23 1dxhA1 ARG 28 HA -0.07 -0.01 0.43 -0.75 4.34 3.94 1dxhA1 ARG 28 HB2 -0.05 0.06 0.15 -0.04 1.90 2.02 1dxhA1 ARG 28 HB3 -0.05 0.20 0.21 -0.04 1.80 2.12 1dxhA1 ARG 28 HG2 -0.04 -0.07 -0.24 -0.04 1.67 1.28 1dxhA1 ARG 28 HG3 -0.05 -0.01 0.03 -0.04 1.67 1.59 1dxhA1 ARG 28 HD2 -0.03 -0.02 -0.03 -0.04 3.22 3.10 1dxhA1 ARG 28 HD3 -0.04 0.02 -0.00 -0.04 3.22 3.16 1dxhA1 ASP 29 H -0.05 0.60 -0.15 -0.55 8.40 8.25 1dxhA1 ASP 29 HA -0.03 0.02 0.53 -0.75 4.63 4.40 1dxhA1 ASP 29 HB2 -0.03 0.08 0.09 -0.04 2.71 2.80 1dxhA1 ASP 29 HB3 -0.01 -0.05 0.00 -0.04 2.70 2.60 1dxhA1 LEU 30 H -0.04 0.77 -0.03 -0.55 8.37 8.52 1dxhA1 LEU 30 HA 0.00 0.02 0.51 -0.75 4.35 4.13 1dxhA1 LEU 30 HB2 -0.01 0.13 0.14 -0.04 1.64 1.85 1dxhA1 LEU 30 HB3 0.02 -0.08 -0.02 -0.04 1.64 1.52 1dxhA1 LEU 30 HG -0.02 0.08 0.02 -0.04 1.64 1.69 1dxhA1 LEU 30 HD13 -0.02 -0.03 -0.19 -0.04 0.93 0.65 1dxhA1 LEU 30 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 1dxhA1 LYS 31 H -0.08 0.53 -0.29 -0.55 8.42 8.03 1dxhA1 LYS 31 HA -0.34 -0.02 0.49 -0.75 4.32 3.70 1dxhA1 LYS 31 HB2 -0.42 -0.00 0.12 -0.04 1.87 1.52 1dxhA1 LYS 31 HB3 -0.17 0.20 0.21 -0.04 1.79 1.99 1dxhA1 LYS 31 HG2 -0.08 0.01 -0.21 -0.04 1.46 1.14 1dxhA1 LYS 31 HG3 -0.86 -0.08 0.02 -0.04 1.46 0.49 1dxhA1 LYS 31 HD2 -0.21 -0.05 -0.03 -0.04 1.69 1.36 1dxhA1 LYS 31 HD3 -0.12 0.06 -0.02 -0.04 1.68 1.56 1dxhA1 LYS 31 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.91 1dxhA1 LYS 31 HE3 0.09 -0.06 -0.04 -0.04 2.99 2.93 1dxhA1 ARG 32 H -0.05 0.58 -0.03 -0.55 8.46 8.41 1dxhA1 ARG 32 HA 0.05 0.01 0.40 -0.75 4.34 4.05 1dxhA1 ARG 32 HB2 -0.01 0.10 0.16 -0.04 1.90 2.11 1dxhA1 ARG 32 HB3 -0.00 -0.04 0.03 -0.04 1.80 1.75 1dxhA1 ARG 32 HG2 -0.03 -0.05 0.05 -0.04 1.67 1.59 1dxhA1 ARG 32 HG3 -0.04 0.22 0.14 -0.04 1.67 1.95 1dxhA1 ARG 32 HD2 -0.03 -0.00 -0.05 -0.04 3.22 3.10 1dxhA1 ARG 32 HD3 -0.02 -0.04 -0.00 -0.04 3.22 3.11 1dxhA1 ALA 33 H -0.00 0.45 -0.39 -0.55 8.40 7.91 1dxhA1 ALA 33 HA 0.02 -0.01 0.36 -0.75 4.34 3.95 1dxhA1 ALA 33 HB3 0.01 0.04 -0.01 -0.04 1.41 1.41 1dxhA1 LYS 34 H -0.02 0.46 -0.25 -0.55 8.42 8.06 1dxhA1 LYS 34 HA -0.03 0.03 0.62 -0.75 4.32 4.19 1dxhA1 LYS 34 HB2 -0.02 0.04 0.12 -0.04 1.87 1.96 1dxhA1 LYS 34 HB3 -0.13 0.08 0.18 -0.04 1.79 1.88 1dxhA1 LYS 34 HG2 -0.24 0.00 -0.22 -0.04 1.46 0.95 1dxhA1 LYS 34 HG3 -0.08 -0.01 0.04 -0.04 1.46 1.37 1dxhA1 LYS 34 HD2 -0.04 0.01 -0.02 -0.04 1.69 1.60 1dxhA1 LYS 34 HD3 -0.06 -0.03 -0.03 -0.04 1.68 1.52 1dxhA1 LYS 34 HE2 -0.13 -0.01 -0.05 -0.04 2.99 2.76 1dxhA1 LYS 34 HE3 -0.06 0.02 -0.02 -0.04 2.99 2.89 1dxhA1 TYR 35 H 0.03 0.48 -0.02 -0.55 8.29 8.23 1dxhA1 TYR 35 HA 0.00 0.03 0.44 -0.75 4.56 4.27 1dxhA1 TYR 35 HB2 -0.04 0.10 0.13 -0.04 3.06 3.21 1dxhA1 TYR 35 HB3 -0.02 -0.02 -0.01 -0.04 2.98 2.89 1dxhA1 TYR 35 HD2 -0.06 0.08 0.00 -0.04 7.15 7.14 1dxhA1 TYR 35 HE2 -0.02 -0.04 -0.01 -0.04 6.85 6.74 1dxhA1 THR 36 H 0.08 0.36 -0.29 -0.55 8.28 7.88 1dxhA1 THR 36 HA 0.05 0.08 0.62 -0.75 4.39 4.39 1dxhA1 THR 36 HB 0.03 -0.06 0.09 -0.04 4.32 4.34 1dxhA1 THR 36 HG23 0.02 -0.02 -0.01 -0.04 1.22 1.17 1dxhA1 GLY 37 H 0.02 0.27 -0.37 -0.55 8.43 7.81 1dxhA1 GLY 37 HA2 0.01 0.04 0.35 -0.51 4.01 3.89 1dxhA1 GLY 37 HA3 0.01 0.08 0.66 -0.51 4.01 4.25 1dxhA1 THR 38 H 0.02 0.28 0.06 -0.55 8.28 8.09 1dxhA1 THR 38 HA 0.01 0.22 0.84 -0.75 4.39 4.71 1dxhA1 THR 38 HB 0.02 -0.03 0.10 -0.04 4.32 4.37 1dxhA1 THR 38 HG23 0.01 0.00 -0.16 -0.04 1.22 1.04 1dxhA1 GLU 39 H 0.01 0.20 -0.12 -0.55 8.60 8.14 1dxhA1 GLU 39 HA 0.03 -0.02 0.29 -0.75 4.29 3.84 1dxhA1 GLU 39 HB2 0.01 -0.05 -0.22 -0.04 2.09 1.78 1dxhA1 GLU 39 HB3 0.00 0.01 -0.04 -0.04 1.99 1.92 1dxhA1 GLU 39 HG2 0.01 0.06 -0.38 -0.04 2.34 1.99 1dxhA1 GLU 39 HG3 0.03 -0.04 -0.03 -0.04 2.34 2.26 1dxhA1 GLN 40 H 0.06 0.15 0.19 -0.55 8.47 8.32 1dxhA1 GLN 40 HA -0.05 0.17 0.90 -0.75 4.36 4.62 1dxhA1 GLN 40 HB2 0.09 -0.05 0.02 -0.04 2.15 2.16 1dxhA1 GLN 40 HB3 -0.15 0.00 0.01 -0.04 2.02 1.85 1dxhA1 GLN 40 HG2 0.01 0.18 -0.41 -0.04 2.40 2.13 1dxhA1 GLN 40 HG3 0.07 0.03 -0.05 -0.04 2.39 2.39 1dxhA1 GLN 40 HE21 0.00 -0.06 -0.01 -0.04 6.97 6.87 1dxhA1 GLN 40 HE22 -0.01 0.07 -0.03 -0.04 7.69 7.69 1dxhA1 GLN 41 H -0.14 0.15 0.12 -0.55 8.47 8.06 1dxhA1 GLN 41 HA -0.05 0.07 0.75 -0.75 4.36 4.37 1dxhA1 GLN 41 HB2 -0.08 -0.05 0.12 -0.04 2.15 2.11 1dxhA1 GLN 41 HB3 -0.03 0.14 -0.26 -0.04 2.02 1.83 1dxhA1 GLN 41 HG2 -0.01 0.29 -0.03 -0.04 2.40 2.61 1dxhA1 GLN 41 HG3 -0.04 -0.06 0.00 -0.04 2.39 2.25 1dxhA1 GLN 41 HE21 0.01 -0.07 -0.01 -0.04 6.97 6.85 1dxhA1 GLN 41 HE22 0.01 0.28 0.02 -0.04 7.69 7.96 1dxhA1 HIS 42 H 0.05 0.18 0.24 -0.55 8.41 8.34 1dxhA1 HIS 42 HA 0.02 0.23 0.98 -0.75 4.63 5.11 1dxhA1 HIS 42 HB2 0.03 0.03 0.08 -0.04 3.26 3.36 1dxhA1 HIS 42 HB3 0.03 -0.20 0.24 -0.04 3.20 3.23 1dxhA1 HIS 42 HD2 0.02 0.11 -0.11 -0.04 6.97 6.95 1dxhA1 HIS 42 HE1 0.02 -0.00 -0.08 -0.04 7.75 7.64 1dxhA1 LEU 43 H 0.05 0.54 0.11 -0.55 8.37 8.52 1dxhA1 LEU 43 HA 0.07 0.24 0.69 -0.75 4.35 4.61 1dxhA1 LEU 43 HB2 0.06 0.04 -0.16 -0.04 1.64 1.54 1dxhA1 LEU 43 HB3 0.07 -0.06 0.03 -0.04 1.64 1.64 1dxhA1 LEU 43 HG 0.08 -0.09 -0.21 -0.04 1.64 1.38 1dxhA1 LEU 43 HD13 0.05 -0.03 -0.15 -0.04 0.93 0.76 1dxhA1 LEU 43 HD23 0.09 0.09 -0.22 -0.04 0.89 0.80 1dxhA1 LYS 44 H 0.03 0.04 -0.19 -0.55 8.42 7.73 1dxhA1 LYS 44 HA 0.03 0.26 0.38 -0.75 4.32 4.24 1dxhA1 LYS 44 HB2 0.01 -0.01 0.03 -0.04 1.87 1.86 1dxhA1 LYS 44 HB3 0.01 -0.01 -0.02 -0.04 1.79 1.73 1dxhA1 LYS 44 HG2 -0.01 0.01 0.06 -0.04 1.46 1.48 1dxhA1 LYS 44 HG3 -0.03 -0.02 -0.04 -0.04 1.46 1.33 1dxhA1 LYS 44 HD2 -0.02 0.01 0.01 -0.04 1.69 1.65 1dxhA1 LYS 44 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.60 1dxhA1 LYS 44 HE2 -0.04 -0.04 0.04 -0.04 2.99 2.91 1dxhA1 LYS 44 HE3 -0.08 0.17 0.09 -0.04 2.99 3.12 1dxhA1 ARG 45 H 0.04 0.28 0.26 -0.55 8.46 8.49 1dxhA1 ARG 45 HA 0.03 -0.04 0.34 -0.75 4.34 3.92 1dxhA1 ARG 45 HB2 0.02 0.25 -0.26 -0.04 1.90 1.87 1dxhA1 ARG 45 HB3 0.02 -0.03 0.21 -0.04 1.80 1.97 1dxhA1 ARG 45 HG2 0.02 -0.03 0.03 -0.04 1.67 1.65 1dxhA1 ARG 45 HG3 0.02 -0.04 -0.09 -0.04 1.67 1.51 1dxhA1 ARG 45 HD2 0.01 -0.00 -0.00 -0.04 3.22 3.19 1dxhA1 ARG 45 HD3 0.01 -0.05 -0.02 -0.04 3.22 3.12 1dxhA1 LYS 46 H 0.06 0.41 -0.07 -0.55 8.42 8.27 1dxhA1 LYS 46 HA 0.06 0.16 0.81 -0.75 4.32 4.60 1dxhA1 LYS 46 HB2 0.09 -0.01 0.07 -0.04 1.87 1.97 1dxhA1 LYS 46 HB3 0.10 -0.06 -0.06 -0.04 1.79 1.73 1dxhA1 LYS 46 HG2 0.06 0.09 -0.37 -0.04 1.46 1.19 1dxhA1 LYS 46 HG3 0.08 -0.06 -0.07 -0.04 1.46 1.37 1dxhA1 LYS 46 HD2 0.07 -0.04 0.00 -0.04 1.69 1.68 1dxhA1 LYS 46 HD3 0.05 0.06 -0.08 -0.04 1.68 1.67 1dxhA1 LYS 46 HE2 0.04 0.00 -0.13 -0.04 2.99 2.87 1dxhA1 LYS 46 HE3 0.05 0.12 -0.04 -0.04 2.99 3.08 1dxhA1 ASN 47 H 0.09 0.23 0.18 -0.55 8.53 8.49 1dxhA1 ASN 47 HA 0.16 0.16 0.86 -0.75 4.76 5.19 1dxhA1 ASN 47 HB2 0.02 0.05 0.16 -0.04 2.88 3.07 1dxhA1 ASN 47 HB3 0.15 -0.04 -0.07 -0.04 2.79 2.80 1dxhA1 ASN 47 HD21 -0.01 -0.01 -0.09 -0.04 7.03 6.87 1dxhA1 ASN 47 HD22 -0.07 0.11 -0.01 -0.04 7.74 7.74 1dxhA1 ILE 48 H 0.20 0.69 0.30 -0.55 8.25 8.90 1dxhA1 ILE 48 HA 0.19 0.23 1.07 -0.75 4.18 4.91 1dxhA1 ILE 48 HB 0.12 -0.01 0.03 -0.04 1.89 1.98 1dxhA1 ILE 48 HG12 0.20 0.05 -0.20 -0.04 1.49 1.50 1dxhA1 ILE 48 HG13 0.16 -0.08 -0.61 -0.04 1.21 0.64 1dxhA1 ILE 48 HG23 0.16 -0.00 -0.27 -0.04 0.93 0.77 1dxhA1 ILE 48 HD13 0.14 -0.00 -0.16 -0.04 0.88 0.81 1dxhA1 ALA 49 H -0.13 0.48 0.32 -0.55 8.40 8.52 1dxhA1 ALA 49 HA -0.36 0.13 0.86 -0.75 4.34 4.21 1dxhA1 ALA 49 HB3 -0.72 0.00 0.10 -0.04 1.41 0.76 1dxhA1 LEU 50 H -0.04 0.81 0.37 -0.55 8.37 8.96 1dxhA1 LEU 50 HA -0.12 0.13 0.97 -0.75 4.35 4.57 1dxhA1 LEU 50 HB2 0.32 -0.10 0.21 -0.04 1.64 2.03 1dxhA1 LEU 50 HB3 0.40 -0.02 -0.03 -0.04 1.64 1.95 1dxhA1 LEU 50 HG 0.05 0.07 -0.23 -0.04 1.64 1.49 1dxhA1 LEU 50 HD13 0.11 -0.01 -0.13 -0.04 0.93 0.85 1dxhA1 LEU 50 HD23 -0.17 0.04 -0.23 -0.04 0.89 0.49 1dxhA1 ILE 51 H -0.18 0.69 0.21 -0.55 8.25 8.42 1dxhA1 ILE 51 HA -0.07 0.20 0.89 -0.75 4.18 4.45 1dxhA1 ILE 51 HB -0.01 0.01 0.27 -0.04 1.89 2.12 1dxhA1 ILE 51 HG12 -0.06 0.02 -0.08 -0.04 1.49 1.34 1dxhA1 ILE 51 HG13 -0.08 0.01 -0.14 -0.04 1.21 0.96 1dxhA1 ILE 51 HG23 0.02 -0.03 -0.15 -0.04 0.93 0.73 1dxhA1 ILE 51 HD13 0.02 -0.01 -0.07 -0.04 0.88 0.78 1dxhA1 PHE 52 H 0.01 0.81 0.17 -0.55 8.34 8.78 1dxhA1 PHE 52 HA -0.24 0.12 1.00 -0.75 4.62 4.75 1dxhA1 PHE 52 HB2 0.02 0.03 0.04 -0.04 3.15 3.20 1dxhA1 PHE 52 HB3 -0.02 0.02 -0.14 -0.04 3.06 2.88 1dxhA1 PHE 52 HD2 0.04 0.14 -0.24 -0.04 7.28 7.19 1dxhA1 PHE 52 HE2 -0.05 -0.00 -0.09 -0.04 7.38 7.19 1dxhA1 PHE 52 HZ -0.07 0.03 -0.27 -0.04 7.32 6.98 1dxhA1 GLU 53 H -0.40 0.66 0.23 -0.55 8.60 8.55 1dxhA1 GLU 53 HA -0.05 0.15 0.54 -0.75 4.29 4.18 1dxhA1 GLU 53 HB2 -0.38 -0.01 0.15 -0.04 2.09 1.81 1dxhA1 GLU 53 HB3 -0.48 -0.05 0.09 -0.04 1.99 1.51 1dxhA1 GLU 53 HG2 0.12 -0.12 0.07 -0.04 2.34 2.37 1dxhA1 GLU 53 HG3 0.10 0.14 0.15 -0.04 2.34 2.68 1dxhA1 LYS 54 H -0.12 0.26 -0.13 -0.55 8.42 7.89 1dxhA1 LYS 54 HA 0.05 0.11 0.69 -0.75 4.32 4.42 1dxhA1 LYS 54 HB2 -0.09 0.02 -0.14 -0.04 1.87 1.62 1dxhA1 LYS 54 HB3 -0.18 -0.01 -0.04 -0.04 1.79 1.52 1dxhA1 LYS 54 HG2 0.11 -0.04 -0.05 -0.04 1.46 1.44 1dxhA1 LYS 54 HG3 0.05 0.18 -0.17 -0.04 1.46 1.48 1dxhA1 LYS 54 HD2 0.15 0.07 0.14 -0.04 1.69 2.00 1dxhA1 LYS 54 HD3 0.15 -0.02 0.03 -0.04 1.68 1.80 1dxhA1 LYS 54 HE2 0.08 -0.00 0.04 -0.04 2.99 3.07 1dxhA1 LYS 54 HE3 0.07 0.17 0.09 -0.04 2.99 3.28 1dxhA1 THR 55 H 0.07 0.14 0.07 -0.55 8.28 8.01 1dxhA1 THR 55 HA 0.06 0.02 0.41 -0.75 4.39 4.13 1dxhA1 THR 55 HB 0.05 0.02 0.13 -0.04 4.32 4.47 1dxhA1 THR 55 HG23 -0.01 -0.02 -0.10 -0.04 1.22 1.05 1dxhA1 SER 56 H -0.13 0.15 0.02 -0.55 8.46 7.96 1dxhA1 SER 56 HA 0.03 0.13 0.62 -0.75 4.49 4.51 1dxhA1 SER 56 HB2 0.12 0.20 -0.06 -0.04 3.95 4.17 1dxhA1 SER 56 HB3 0.34 0.03 0.13 -0.04 3.93 4.38 1dxhA1 THR 57 H -0.05 0.23 0.05 -0.55 8.28 7.96 1dxhA1 THR 57 HA -0.19 0.07 0.43 -0.75 4.39 3.95 1dxhA1 THR 57 HB -0.03 0.01 0.13 -0.04 4.32 4.38 1dxhA1 THR 57 HG23 -0.05 0.03 -0.11 -0.04 1.22 1.06 1dxhA1 ARG 58 H 0.00 0.12 -0.13 -0.55 8.46 7.90 1dxhA1 ARG 58 HA -0.00 0.12 0.40 -0.75 4.34 4.10 1dxhA1 ARG 58 HB2 0.04 -0.04 0.08 -0.04 1.90 1.95 1dxhA1 ARG 58 HB3 0.05 0.10 -0.08 -0.04 1.80 1.82 1dxhA1 ARG 58 HG2 0.02 0.08 0.02 -0.04 1.67 1.75 1dxhA1 ARG 58 HG3 0.02 -0.06 -0.01 -0.04 1.67 1.58 1dxhA1 ARG 58 HD2 0.03 0.15 0.00 -0.04 3.22 3.36 1dxhA1 ARG 58 HD3 0.04 -0.01 -0.03 -0.04 3.22 3.18 1dxhA1 THR 59 H 0.09 0.09 -0.18 -0.55 8.28 7.73 1dxhA1 THR 59 HA 0.17 0.14 0.55 -0.75 4.39 4.49 1dxhA1 THR 59 HB 0.35 0.03 0.12 -0.04 4.32 4.79 1dxhA1 THR 59 HG23 0.41 0.02 -0.00 -0.04 1.22 1.61 1dxhA1 ARG 60 H -0.08 0.58 -0.03 -0.55 8.46 8.38 1dxhA1 ARG 60 HA 0.03 0.04 0.32 -0.75 4.34 3.98 1dxhA1 ARG 60 HB2 -1.11 -0.02 0.03 -0.04 1.90 0.75 1dxhA1 ARG 60 HB3 -0.40 0.01 0.12 -0.04 1.80 1.48 1dxhA1 ARG 60 HG2 -0.36 0.01 -0.34 -0.04 1.67 0.93 1dxhA1 ARG 60 HG3 -0.71 -0.00 -0.06 -0.04 1.67 0.85 1dxhA1 ARG 60 HD2 -1.12 -0.06 -0.08 -0.04 3.22 1.92 1dxhA1 ARG 60 HD3 -0.51 0.00 -0.07 -0.04 3.22 2.61 1dxhA1 CYS 61 H -0.10 0.72 -0.02 -0.55 8.50 8.55 1dxhA1 CYS 61 HA -0.09 0.01 0.44 -0.75 4.58 4.18 1dxhA1 CYS 61 HB2 -0.04 0.09 0.13 -0.04 2.97 3.10 1dxhA1 CYS 61 HB3 -0.04 -0.01 0.02 -0.04 2.97 2.90 1dxhA1 ALA 62 H 0.01 0.35 -0.45 -0.55 8.40 7.76 1dxhA1 ALA 62 HA -0.09 0.01 0.37 -0.75 4.34 3.88 1dxhA1 ALA 62 HB3 -0.06 0.06 -0.00 -0.04 1.41 1.36 1dxhA1 PHE 63 H 0.21 0.50 -0.15 -0.55 8.34 8.35 1dxhA1 PHE 63 HA -0.08 0.04 0.44 -0.75 4.62 4.26 1dxhA1 PHE 63 HB2 0.05 0.11 0.13 -0.04 3.15 3.40 1dxhA1 PHE 63 HB3 -0.01 -0.02 -0.17 -0.04 3.06 2.82 1dxhA1 PHE 63 HD2 0.03 0.12 -0.05 -0.04 7.28 7.34 1dxhA1 PHE 63 HE2 -0.11 -0.00 -0.08 -0.04 7.38 7.14 1dxhA1 PHE 63 HZ -0.04 -0.04 -0.13 -0.04 7.32 7.08 1dxhA1 GLU 64 H -0.00 0.58 -0.11 -0.55 8.60 8.51 1dxhA1 GLU 64 HA -0.38 0.03 0.40 -0.75 4.29 3.59 1dxhA1 GLU 64 HB2 -0.12 0.03 0.14 -0.04 2.09 2.10 1dxhA1 GLU 64 HB3 -0.34 -0.01 -0.03 -0.04 1.99 1.57 1dxhA1 GLU 64 HG2 -0.14 -0.05 -0.06 -0.04 2.34 2.06 1dxhA1 GLU 64 HG3 -0.14 0.15 -0.05 -0.04 2.34 2.26 1dxhA1 VAL 65 H -0.10 0.64 -0.06 -0.55 8.24 8.17 1dxhA1 VAL 65 HA 0.06 0.01 0.33 -0.75 4.13 3.78 1dxhA1 VAL 65 HB -0.08 0.08 0.13 -0.04 2.12 2.21 1dxhA1 VAL 65 HG13 -0.04 -0.00 -0.10 -0.04 0.97 0.79 1dxhA1 VAL 65 HG23 0.00 0.00 0.05 -0.04 0.95 0.96 1dxhA1 ALA 66 H -0.12 0.43 -0.27 -0.55 8.40 7.89 1dxhA1 ALA 66 HA -0.08 0.01 0.28 -0.75 4.34 3.80 1dxhA1 ALA 66 HB3 -0.17 0.02 0.04 -0.04 1.41 1.26 1dxhA1 ALA 67 H -0.11 0.52 -0.20 -0.55 8.40 8.07 1dxhA1 ALA 67 HA 0.00 -0.01 0.31 -0.75 4.34 3.89 1dxhA1 ALA 67 HB3 -0.08 0.02 -0.08 -0.04 1.41 1.23 1dxhA1 TYR 68 H -0.12 0.59 -0.15 -0.55 8.29 8.06 1dxhA1 TYR 68 HA 0.02 0.17 0.45 -0.75 4.56 4.43 1dxhA1 TYR 68 HB2 -0.01 0.07 0.11 -0.04 3.06 3.19 1dxhA1 TYR 68 HB3 -0.00 -0.05 -0.01 -0.04 2.98 2.88 1dxhA1 TYR 68 HD2 0.01 0.10 -0.09 -0.04 7.15 7.12 1dxhA1 TYR 68 HE2 0.02 -0.10 -0.01 -0.04 6.85 6.71 1dxhA1 ASP 69 H 0.08 0.64 -0.13 -0.55 8.40 8.44 1dxhA1 ASP 69 HA 0.04 -0.00 0.36 -0.75 4.63 4.27 1dxhA1 ASP 69 HB2 0.00 0.16 0.12 -0.04 2.71 2.95 1dxhA1 ASP 69 HB3 0.01 -0.05 -0.10 -0.04 2.70 2.52 1dxhA1 GLN 70 H 0.04 0.38 -0.38 -0.55 8.47 7.96 1dxhA1 GLN 70 HA 0.02 0.10 0.69 -0.75 4.36 4.42 1dxhA1 GLN 70 HB2 0.03 0.14 0.09 -0.04 2.15 2.37 1dxhA1 GLN 70 HB3 0.05 -0.18 0.11 -0.04 2.02 1.96 1dxhA1 GLN 70 HG2 0.02 0.04 -0.09 -0.04 2.40 2.33 1dxhA1 GLN 70 HG3 0.03 -0.03 -0.03 -0.04 2.39 2.32 1dxhA1 GLN 70 HE21 0.06 0.35 0.02 -0.04 6.97 7.35 1dxhA1 GLN 70 HE22 0.03 -0.02 -0.19 -0.04 7.69 7.47 1dxhA1 GLY 71 H 0.07 0.51 -0.43 -0.55 8.43 8.04 1dxhA1 GLY 71 HA2 0.05 0.06 0.28 -0.51 4.01 3.89 1dxhA1 GLY 71 HA3 0.03 -0.05 0.48 -0.51 4.01 3.96 1dxhA1 ALA 72 H 0.10 0.50 -0.07 -0.55 8.40 8.37 1dxhA1 ALA 72 HA 0.09 0.10 0.78 -0.75 4.34 4.56 1dxhA1 ALA 72 HB3 0.09 -0.02 -0.01 -0.04 1.41 1.43 1dxhA1 ASN 73 H 0.13 0.78 0.43 -0.55 8.53 9.32 1dxhA1 ASN 73 HA 0.28 0.14 0.84 -0.75 4.76 5.26 1dxhA1 ASN 73 HB2 0.13 -0.01 0.07 -0.04 2.88 3.03 1dxhA1 ASN 73 HB3 0.15 -0.03 0.06 -0.04 2.79 2.93 1dxhA1 ASN 73 HD21 0.05 -0.01 -0.06 -0.04 7.03 6.97 1dxhA1 ASN 73 HD22 0.07 0.04 -0.10 -0.04 7.74 7.71 1dxhA1 VAL 74 H 0.26 0.22 0.17 -0.55 8.24 8.34 1dxhA1 VAL 74 HA 0.13 0.34 1.09 -0.75 4.13 4.95 1dxhA1 VAL 74 HB 0.05 0.01 -0.04 -0.04 2.12 2.09 1dxhA1 VAL 74 HG13 -0.08 0.01 -0.31 -0.04 0.97 0.55 1dxhA1 VAL 74 HG23 0.03 -0.04 -0.13 -0.04 0.95 0.78 1dxhA1 THR 75 H 0.06 0.65 0.30 -0.55 8.28 8.75 1dxhA1 THR 75 HA 0.13 0.15 0.82 -0.75 4.39 4.75 1dxhA1 THR 75 HB -0.10 -0.05 0.13 -0.04 4.32 4.26 1dxhA1 THR 75 HG23 0.07 -0.01 -0.15 -0.04 1.22 1.09 1dxhA1 TYR 76 H 0.20 0.20 0.04 -0.55 8.29 8.18 1dxhA1 TYR 76 HA 0.03 0.17 0.92 -0.75 4.56 4.92 1dxhA1 TYR 76 HB2 -0.00 0.02 0.02 -0.04 3.06 3.05 1dxhA1 TYR 76 HB3 0.01 0.00 0.15 -0.04 2.98 3.10 1dxhA1 TYR 76 HD2 0.01 0.05 -0.04 -0.04 7.15 7.13 1dxhA1 TYR 76 HE2 -0.28 -0.02 -0.10 -0.04 6.85 6.41 1dxhA1 ILE 77 H -0.12 0.97 0.32 -0.55 8.25 8.88 1dxhA1 ILE 77 HA -0.24 0.11 0.90 -0.75 4.18 4.20 1dxhA1 ILE 77 HB -0.11 -0.06 0.16 -0.04 1.89 1.84 1dxhA1 ILE 77 HG12 -0.07 0.04 -0.15 -0.04 1.49 1.28 1dxhA1 ILE 77 HG13 -0.09 -0.02 -0.37 -0.04 1.21 0.68 1dxhA1 ILE 77 HG23 -0.08 0.01 -0.20 -0.04 0.93 0.62 1dxhA1 ILE 77 HD13 -0.09 -0.00 -0.10 -0.04 0.88 0.64 1dxhA1 ASP 78 H -0.40 0.15 0.09 -0.55 8.40 7.69 1dxhA1 ASP 78 HA -0.42 0.14 0.49 -0.75 4.63 4.09 1dxhA1 ASP 78 HB2 -0.06 0.01 0.14 -0.04 2.71 2.75 1dxhA1 ASP 78 HB3 -0.27 0.07 0.08 -0.04 2.70 2.53 1dxhA1 PRO 79 HA -0.00 0.20 0.50 -0.51 4.44 4.63 1dxhA1 PRO 79 HB2 0.03 -0.05 0.03 -0.04 2.28 2.25 1dxhA1 PRO 79 HB3 0.05 0.21 0.05 -0.04 2.02 2.28 1dxhA1 PRO 79 HG2 0.06 -0.15 -0.02 -0.04 2.03 1.87 1dxhA1 PRO 79 HG3 0.06 0.12 -0.43 -0.04 2.03 1.74 1dxhA1 PRO 79 HD2 0.02 0.04 0.18 -0.04 3.68 3.88 1dxhA1 PRO 79 HD3 0.03 0.08 0.18 -0.04 3.65 3.90 1dxhA1 ASN 80 H -0.02 0.01 -0.24 -0.55 8.53 7.74 1dxhA1 ASN 80 HA -0.01 0.16 0.58 -0.75 4.76 4.74 1dxhA1 ASN 80 HB2 -0.01 -0.05 0.06 -0.04 2.88 2.84 1dxhA1 ASN 80 HB3 -0.00 0.05 0.02 -0.04 2.79 2.82 1dxhA1 ASN 80 HD21 0.01 -0.00 0.00 -0.04 7.03 7.00 1dxhA1 ASN 80 HD22 0.00 0.03 0.01 -0.04 7.74 7.74 1dxhA1 SER 81 H -0.05 0.01 -0.14 -0.55 8.46 7.74 1dxhA1 SER 81 HA -0.01 0.10 0.40 -0.75 4.49 4.22 1dxhA1 SER 81 HB2 -0.08 -0.04 0.06 -0.04 3.95 3.85 1dxhA1 SER 81 HB3 -0.03 0.02 0.12 -0.04 3.93 4.00 1dxhA1 SER 82 H -0.02 0.18 -0.96 -0.55 8.46 7.11 1dxhA1 SER 82 HA 0.00 0.06 0.87 -0.75 4.49 4.68 1dxhA1 SER 82 HB2 0.01 -0.17 -0.14 -0.04 3.95 3.61 1dxhA1 SER 82 HB3 -0.04 -0.00 -0.29 -0.04 3.93 3.56 1dxhA1 GLN 83 H 0.04 0.15 -0.10 -0.55 8.47 8.01 1dxhA1 GLN 83 HA 0.07 0.19 0.66 -0.75 4.36 4.52 1dxhA1 GLN 83 HB2 0.07 -0.16 0.18 -0.04 2.15 2.20 1dxhA1 GLN 83 HB3 -0.00 0.18 0.05 -0.04 2.02 2.20 1dxhA1 GLN 83 HG2 -0.01 0.03 -0.02 -0.04 2.40 2.36 1dxhA1 GLN 83 HG3 0.01 0.14 -0.31 -0.04 2.39 2.19 1dxhA1 GLN 83 HE21 0.09 -0.03 0.05 -0.04 6.97 7.04 1dxhA1 GLN 83 HE22 0.20 -0.04 0.12 -0.04 7.69 7.93 1dxhA1 ILE 84 H 0.08 0.16 -0.02 -0.55 8.25 7.93 1dxhA1 ILE 84 HA 0.04 0.13 0.51 -0.75 4.18 4.10 1dxhA1 ILE 84 HB 0.08 -0.03 0.13 -0.04 1.89 2.03 1dxhA1 ILE 84 HG12 -0.01 0.02 -0.01 -0.04 1.49 1.46 1dxhA1 ILE 84 HG13 0.02 0.07 0.00 -0.04 1.21 1.25 1dxhA1 ILE 84 HG23 -0.03 0.01 -0.11 -0.04 0.93 0.75 1dxhA1 ILE 84 HD13 0.10 -0.02 -0.04 -0.04 0.88 0.88 1dxhA1 GLY 85 H 0.03 0.51 0.19 -0.55 8.43 8.62 1dxhA1 GLY 85 HA2 0.02 -0.08 0.26 -0.51 4.01 3.69 1dxhA1 GLY 85 HA3 0.05 0.17 0.78 -0.51 4.01 4.50 1dxhA1 HIS 86 H 0.15 0.38 -0.25 -0.55 8.41 8.14 1dxhA1 HIS 86 HA 0.01 0.09 0.43 -0.75 4.63 4.41 1dxhA1 HIS 86 HB2 0.02 -0.00 0.09 -0.04 3.26 3.33 1dxhA1 HIS 86 HB3 0.02 -0.04 0.24 -0.04 3.20 3.37 1dxhA1 HIS 86 HD2 0.01 -0.03 -0.02 -0.04 6.97 6.89 1dxhA1 HIS 86 HE1 0.01 -0.00 -0.01 -0.04 7.75 7.70 1dxhA1 LYS 87 H 0.14 0.14 0.11 -0.55 8.42 8.25 1dxhA1 LYS 87 HA -0.11 0.20 0.61 -0.75 4.32 4.27 1dxhA1 LYS 87 HB2 0.14 -0.01 0.06 -0.04 1.87 2.02 1dxhA1 LYS 87 HB3 0.07 -0.00 0.04 -0.04 1.79 1.86 1dxhA1 LYS 87 HG2 0.01 -0.00 -0.01 -0.04 1.46 1.42 1dxhA1 LYS 87 HG3 -0.01 0.02 0.07 -0.04 1.46 1.50 1dxhA1 LYS 87 HD2 0.08 -0.00 0.00 -0.04 1.69 1.72 1dxhA1 LYS 87 HD3 0.05 0.00 -0.02 -0.04 1.68 1.67 1dxhA1 LYS 87 HE2 0.01 0.00 -0.01 -0.04 2.99 2.96 1dxhA1 LYS 87 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 1dxhA1 GLU 88 H 0.02 0.07 -0.11 -0.55 8.60 8.04 1dxhA1 GLU 88 HA -0.02 0.16 0.67 -0.75 4.29 4.35 1dxhA1 GLU 88 HB2 -0.00 0.10 -0.26 -0.04 2.09 1.88 1dxhA1 GLU 88 HB3 0.00 -0.05 -0.03 -0.04 1.99 1.87 1dxhA1 GLU 88 HG2 -0.03 -0.03 -0.07 -0.04 2.34 2.17 1dxhA1 GLU 88 HG3 -0.02 0.06 0.05 -0.04 2.34 2.39 1dxhA1 SER 89 H -0.04 0.20 0.10 -0.55 8.46 8.17 1dxhA1 SER 89 HA -0.03 0.12 0.43 -0.75 4.49 4.25 1dxhA1 SER 89 HB2 -0.07 -0.06 0.15 -0.04 3.95 3.93 1dxhA1 SER 89 HB3 -0.05 0.17 0.13 -0.04 3.93 4.14 1dxhA1 MET 90 H -0.04 0.21 0.16 -0.55 8.47 8.25 1dxhA1 MET 90 HA -0.05 0.10 0.50 -0.75 4.52 4.32 1dxhA1 MET 90 HB2 -0.07 -0.01 0.09 -0.04 2.15 2.12 1dxhA1 MET 90 HB3 -0.05 0.03 0.04 -0.04 2.03 2.01 1dxhA1 MET 90 HG2 -0.18 0.07 0.01 -0.04 2.63 2.49 1dxhA1 MET 90 HG3 -0.06 0.07 -0.19 -0.04 2.56 2.34 1dxhA1 MET 90 HE3 -0.30 -0.00 -0.04 -0.04 2.10 1.71 1dxhA1 LYS 91 H -0.12 0.02 -0.22 -0.55 8.42 7.54 1dxhA1 LYS 91 HA -0.25 0.21 0.35 -0.75 4.32 3.87 1dxhA1 LYS 91 HB2 -0.55 0.03 0.05 -0.04 1.87 1.35 1dxhA1 LYS 91 HB3 -0.31 -0.09 0.06 -0.04 1.79 1.42 1dxhA1 LYS 91 HG2 -0.46 0.01 -0.21 -0.04 1.46 0.75 1dxhA1 LYS 91 HG3 -1.14 0.09 0.00 -0.04 1.46 0.37 1dxhA1 LYS 91 HD2 -0.82 0.07 -0.04 -0.04 1.69 0.87 1dxhA1 LYS 91 HD3 -1.99 0.01 -0.02 -0.04 1.68 -0.35 1dxhA1 LYS 91 HE2 -0.29 -0.08 -0.01 -0.04 2.99 2.58 1dxhA1 LYS 91 HE3 -0.26 -0.00 -0.03 -0.04 2.99 2.65 1dxhA1 ASP 92 H -0.12 0.00 -0.34 -0.55 8.40 7.40 1dxhA1 ASP 92 HA -0.09 0.16 0.37 -0.75 4.63 4.32 1dxhA1 ASP 92 HB2 -0.06 -0.00 0.08 -0.04 2.71 2.69 1dxhA1 ASP 92 HB3 -0.04 0.06 -0.06 -0.04 2.70 2.62 1dxhA1 THR 93 H -0.05 0.40 -0.12 -0.55 8.28 7.96 1dxhA1 THR 93 HA -0.01 0.06 0.40 -0.75 4.39 4.09 1dxhA1 THR 93 HB -0.03 -0.02 0.11 -0.04 4.32 4.34 1dxhA1 THR 93 HG23 -0.01 -0.00 -0.10 -0.04 1.22 1.07 1dxhA1 ALA 94 H -0.03 0.53 -0.25 -0.55 8.40 8.10 1dxhA1 ALA 94 HA 0.00 -0.04 0.33 -0.75 4.34 3.88 1dxhA1 ALA 94 HB3 0.04 0.01 0.00 -0.04 1.41 1.43 1dxhA1 ARG 95 H -0.01 0.21 -0.43 -0.55 8.46 7.67 1dxhA1 ARG 95 HA 0.04 0.27 0.44 -0.75 4.34 4.33 1dxhA1 ARG 95 HB2 -0.03 -0.00 0.15 -0.04 1.90 1.97 1dxhA1 ARG 95 HB3 0.00 -0.04 -0.00 -0.04 1.80 1.72 1dxhA1 ARG 95 HG2 0.03 -0.03 0.03 -0.04 1.67 1.66 1dxhA1 ARG 95 HG3 0.05 0.11 0.03 -0.04 1.67 1.82 1dxhA1 ARG 95 HD2 -0.24 0.06 -0.03 -0.04 3.22 2.97 1dxhA1 ARG 95 HD3 -0.10 -0.12 -0.02 -0.04 3.22 2.93 1dxhA1 VAL 96 H 0.01 0.32 -0.20 -0.55 8.24 7.82 1dxhA1 VAL 96 HA 0.02 0.10 0.55 -0.75 4.13 4.05 1dxhA1 VAL 96 HB 0.02 -0.00 0.19 -0.04 2.12 2.29 1dxhA1 VAL 96 HG13 0.03 -0.01 -0.08 -0.04 0.97 0.87 1dxhA1 VAL 96 HG23 0.00 0.02 0.01 -0.04 0.95 0.94 1dxhA1 LEU 97 H 0.04 0.59 0.06 -0.55 8.37 8.52 1dxhA1 LEU 97 HA 0.18 -0.02 0.29 -0.75 4.35 4.05 1dxhA1 LEU 97 HB2 0.04 0.19 0.12 -0.04 1.64 1.94 1dxhA1 LEU 97 HB3 0.06 0.01 -0.10 -0.04 1.64 1.58 1dxhA1 LEU 97 HG -0.04 -0.04 -0.01 -0.04 1.64 1.52 1dxhA1 LEU 97 HD13 0.15 -0.01 -0.03 -0.04 0.93 1.00 1dxhA1 LEU 97 HD23 -0.02 -0.02 -0.06 -0.04 0.89 0.76 1dxhA1 GLY 98 H 0.05 0.53 -0.26 -0.55 8.43 8.21 1dxhA1 GLY 98 HA2 0.06 -0.06 0.36 -0.51 4.01 3.86 1dxhA1 GLY 98 HA3 0.04 0.45 0.39 -0.51 4.01 4.38 1dxhA1 ARG 99 H 0.05 0.36 -0.53 -0.55 8.46 7.78 1dxhA1 ARG 99 HA 0.01 0.19 0.79 -0.75 4.34 4.58 1dxhA1 ARG 99 HB2 0.02 0.11 0.17 -0.04 1.90 2.15 1dxhA1 ARG 99 HB3 0.00 -0.12 0.12 -0.04 1.80 1.76 1dxhA1 ARG 99 HG2 0.01 -0.00 -0.00 -0.04 1.67 1.64 1dxhA1 ARG 99 HG3 0.02 0.23 0.03 -0.04 1.67 1.92 1dxhA1 ARG 99 HD2 0.01 -0.03 0.03 -0.04 3.22 3.18 1dxhA1 ARG 99 HD3 0.01 -0.07 0.05 -0.04 3.22 3.17 1dxhA1 MET 100 H 0.06 0.24 -0.12 -0.55 8.47 8.10 1dxhA1 MET 100 HA -0.11 0.19 0.96 -0.75 4.52 4.81 1dxhA1 MET 100 HB2 -0.02 -0.03 0.06 -0.04 2.15 2.12 1dxhA1 MET 100 HB3 -0.37 -0.08 -0.01 -0.04 2.03 1.53 1dxhA1 MET 100 HG2 -0.06 0.03 -0.06 -0.04 2.63 2.49 1dxhA1 MET 100 HG3 -0.01 0.06 -0.18 -0.04 2.56 2.39 1dxhA1 MET 100 HE3 0.03 0.00 -0.08 -0.04 2.10 2.01 1dxhA1 TYR 101 H 0.16 0.52 0.15 -0.55 8.29 8.57 1dxhA1 TYR 101 HA 0.03 0.14 0.90 -0.75 4.56 4.88 1dxhA1 TYR 101 HB2 0.02 0.06 0.03 -0.04 3.06 3.13 1dxhA1 TYR 101 HB3 0.04 0.00 0.14 -0.04 2.98 3.12 1dxhA1 TYR 101 HD2 0.03 0.05 -0.29 -0.04 7.15 6.91 1dxhA1 TYR 101 HE2 0.04 -0.03 -0.17 -0.04 6.85 6.65 1dxhA1 ASP 102 H 0.18 0.51 0.36 -0.55 8.40 8.91 1dxhA1 ASP 102 HA 0.07 0.21 0.73 -0.75 4.63 4.89 1dxhA1 ASP 102 HB2 0.11 -0.01 0.16 -0.04 2.71 2.93 1dxhA1 ASP 102 HB3 0.08 0.03 0.14 -0.04 2.70 2.91 1dxhA1 ALA 103 H 0.16 0.21 0.13 -0.55 8.40 8.35 1dxhA1 ALA 103 HA -0.01 0.24 0.39 -0.75 4.34 4.20 1dxhA1 ALA 103 HB3 0.18 0.01 -0.06 -0.04 1.41 1.50 1dxhA1 ILE 104 H -0.16 0.69 0.28 -0.55 8.25 8.52 1dxhA1 ILE 104 HA -0.03 0.21 1.14 -0.75 4.18 4.74 1dxhA1 ILE 104 HB -0.07 -0.04 0.01 -0.04 1.89 1.74 1dxhA1 ILE 104 HG12 -0.04 -0.02 -0.15 -0.04 1.49 1.23 1dxhA1 ILE 104 HG13 0.00 -0.01 -0.62 -0.04 1.21 0.53 1dxhA1 ILE 104 HG23 -0.06 -0.02 -0.15 -0.04 0.93 0.66 1dxhA1 ILE 104 HD13 -0.00 0.00 -0.21 -0.04 0.88 0.63 1dxhA1 GLU 105 H -0.08 0.73 0.41 -0.55 8.60 9.11 1dxhA1 GLU 105 HA 0.03 0.16 1.08 -0.75 4.29 4.81 1dxhA1 GLU 105 HB2 -0.29 0.05 0.00 -0.04 2.09 1.81 1dxhA1 GLU 105 HB3 -0.37 -0.05 0.23 -0.04 1.99 1.76 1dxhA1 GLU 105 HG2 -0.35 0.02 -0.06 -0.04 2.34 1.92 1dxhA1 GLU 105 HG3 -1.98 0.01 -0.09 -0.04 2.34 0.25 1dxhA1 TYR 106 H -0.02 0.80 0.46 -0.55 8.29 8.98 1dxhA1 TYR 106 HA -0.29 0.26 0.99 -0.75 4.56 4.77 1dxhA1 TYR 106 HB2 -0.13 0.08 -0.12 -0.04 3.06 2.85 1dxhA1 TYR 106 HB3 -0.11 -0.00 0.09 -0.04 2.98 2.92 1dxhA1 TYR 106 HD2 -0.11 0.03 -0.11 -0.04 7.15 6.91 1dxhA1 TYR 106 HE2 -0.08 -0.04 -0.11 -0.04 6.85 6.57 1dxhA1 ARG 107 H -1.06 0.43 0.17 -0.55 8.46 7.45 1dxhA1 ARG 107 HA -0.47 0.11 0.92 -0.75 4.34 4.14 1dxhA1 ARG 107 HB2 -1.26 0.09 0.08 -0.04 1.90 0.77 1dxhA1 ARG 107 HB3 -0.56 -0.06 0.23 -0.04 1.80 1.36 1dxhA1 ARG 107 HG2 -0.28 -0.06 -0.47 -0.04 1.67 0.82 1dxhA1 ARG 107 HG3 -0.32 -0.01 -0.12 -0.04 1.67 1.18 1dxhA1 ARG 107 HD2 -0.02 0.03 -0.07 -0.04 3.22 3.12 1dxhA1 ARG 107 HD3 0.16 -0.00 -0.03 -0.04 3.22 3.31 1dxhA1 GLY 108 H -0.43 0.52 0.17 -0.55 8.43 8.14 1dxhA1 GLY 108 HA2 -0.79 0.16 0.87 -0.51 4.01 3.74 1dxhA1 GLY 108 HA3 -0.46 -0.10 0.32 -0.51 4.01 3.26 1dxhA1 PHE 109 H 0.06 0.07 0.13 -0.55 8.34 8.05 1dxhA1 PHE 109 HA 0.01 0.25 1.08 -0.75 4.62 5.21 1dxhA1 PHE 109 HB2 0.05 -0.08 0.21 -0.04 3.15 3.29 1dxhA1 PHE 109 HB3 0.02 0.03 0.04 -0.04 3.06 3.12 1dxhA1 PHE 109 HD2 0.02 -0.01 -0.01 -0.04 7.28 7.24 1dxhA1 PHE 109 HE2 0.01 0.07 -0.05 -0.04 7.38 7.37 1dxhA1 PHE 109 HZ 0.01 0.06 -0.06 -0.04 7.32 7.29 1dxhA1 LYS 110 H 0.25 0.16 0.19 -0.55 8.42 8.47 1dxhA1 LYS 110 HA 0.10 0.11 0.71 -0.75 4.32 4.49 1dxhA1 LYS 110 HB2 0.11 0.04 0.20 -0.04 1.87 2.18 1dxhA1 LYS 110 HB3 0.07 -0.07 0.07 -0.04 1.79 1.81 1dxhA1 LYS 110 HG2 0.06 0.10 0.05 -0.04 1.46 1.63 1dxhA1 LYS 110 HG3 0.06 0.04 0.06 -0.04 1.46 1.58 1dxhA1 LYS 110 HD2 0.17 -0.17 -0.02 -0.04 1.69 1.64 1dxhA1 LYS 110 HD3 0.13 0.04 0.09 -0.04 1.68 1.89 1dxhA1 LYS 110 HE2 0.03 0.06 0.02 -0.04 2.99 3.05 1dxhA1 LYS 110 HE3 0.03 0.02 -0.00 -0.04 2.99 3.00 1dxhA1 GLN 111 H 0.07 0.22 0.29 -0.55 8.47 8.50 1dxhA1 GLN 111 HA 0.10 0.11 0.45 -0.75 4.36 4.27 1dxhA1 GLN 111 HB2 0.11 -0.06 0.19 -0.04 2.15 2.35 1dxhA1 GLN 111 HB3 0.08 0.03 0.16 -0.04 2.02 2.25 1dxhA1 GLN 111 HG2 0.20 0.08 -0.05 -0.04 2.40 2.59 1dxhA1 GLN 111 HG3 0.11 -0.03 -0.21 -0.04 2.39 2.22 1dxhA1 GLN 111 HE21 0.07 0.42 0.05 -0.04 6.97 7.47 1dxhA1 GLN 111 HE22 0.08 -0.06 -0.05 -0.04 7.69 7.63 1dxhA1 GLU 112 H 0.05 0.11 -0.17 -0.55 8.60 8.04 1dxhA1 GLU 112 HA 0.03 0.12 0.35 -0.75 4.29 4.04 1dxhA1 GLU 112 HB2 0.03 0.09 0.05 -0.04 2.09 2.22 1dxhA1 GLU 112 HB3 0.04 0.05 0.06 -0.04 1.99 2.10 1dxhA1 GLU 112 HG2 0.04 -0.17 -0.01 -0.04 2.34 2.15 1dxhA1 GLU 112 HG3 0.03 0.04 -0.20 -0.04 2.34 2.17 1dxhA1 ILE 113 H 0.02 0.33 -0.54 -0.55 8.25 7.51 1dxhA1 ILE 113 HA -0.06 0.09 0.46 -0.75 4.18 3.92 1dxhA1 ILE 113 HB -0.04 0.16 0.13 -0.04 1.89 2.09 1dxhA1 ILE 113 HG12 0.04 -0.11 0.04 -0.04 1.49 1.42 1dxhA1 ILE 113 HG13 0.08 -0.04 0.09 -0.04 1.21 1.29 1dxhA1 ILE 113 HG23 -0.37 0.00 -0.11 -0.04 0.93 0.41 1dxhA1 ILE 113 HD13 0.00 0.02 -0.01 -0.04 0.88 0.85 1dxhA1 VAL 114 H -0.04 0.27 -0.06 -0.55 8.24 7.86 1dxhA1 VAL 114 HA -0.25 0.08 0.40 -0.75 4.13 3.60 1dxhA1 VAL 114 HB 0.13 -0.06 0.08 -0.04 2.12 2.23 1dxhA1 VAL 114 HG13 0.06 0.15 0.07 -0.04 0.97 1.20 1dxhA1 VAL 114 HG23 0.06 0.01 -0.03 -0.04 0.95 0.95 1dxhA1 GLU 115 H -0.01 0.36 -0.19 -0.55 8.60 8.22 1dxhA1 GLU 115 HA -0.02 0.08 0.34 -0.75 4.29 3.94 1dxhA1 GLU 115 HB2 0.01 0.01 0.05 -0.04 2.09 2.12 1dxhA1 GLU 115 HB3 -0.00 0.05 -0.00 -0.04 1.99 1.99 1dxhA1 GLU 115 HG2 0.03 0.01 -0.04 -0.04 2.34 2.29 1dxhA1 GLU 115 HG3 0.04 0.05 -0.02 -0.04 2.34 2.37 1dxhA1 GLU 116 H -0.03 0.24 -0.51 -0.55 8.60 7.76 1dxhA1 GLU 116 HA 0.05 0.10 0.52 -0.75 4.29 4.20 1dxhA1 GLU 116 HB2 0.04 0.12 0.12 -0.04 2.09 2.33 1dxhA1 GLU 116 HB3 0.00 0.04 0.09 -0.04 1.99 2.08 1dxhA1 GLU 116 HG2 0.19 -0.02 -0.23 -0.04 2.34 2.23 1dxhA1 GLU 116 HG3 0.31 0.05 0.02 -0.04 2.34 2.68 1dxhA1 LEU 117 H -0.08 0.45 -0.15 -0.55 8.37 8.05 1dxhA1 LEU 117 HA -0.01 0.04 0.42 -0.75 4.35 4.04 1dxhA1 LEU 117 HB2 -0.23 -0.05 0.11 -0.04 1.64 1.44 1dxhA1 LEU 117 HB3 -0.14 0.18 0.25 -0.04 1.64 1.89 1dxhA1 LEU 117 HG -0.08 0.07 -0.17 -0.04 1.64 1.43 1dxhA1 LEU 117 HD13 -0.06 -0.01 -0.03 -0.04 0.93 0.79 1dxhA1 LEU 117 HD23 -0.15 -0.03 -0.10 -0.04 0.89 0.57 1dxhA1 ALA 118 H -0.06 0.55 -0.12 -0.55 8.40 8.23 1dxhA1 ALA 118 HA -0.07 0.07 0.21 -0.75 4.34 3.80 1dxhA1 ALA 118 HB3 -0.06 -0.00 0.04 -0.04 1.41 1.35 1dxhA1 LYS 119 H -0.10 0.16 -0.54 -0.55 8.42 7.39 1dxhA1 LYS 119 HA -0.23 0.05 0.44 -0.75 4.32 3.82 1dxhA1 LYS 119 HB2 -0.24 0.09 0.18 -0.04 1.87 1.86 1dxhA1 LYS 119 HB3 -0.69 0.03 0.09 -0.04 1.79 1.18 1dxhA1 LYS 119 HG2 -0.31 -0.02 0.05 -0.04 1.46 1.14 1dxhA1 LYS 119 HG3 -0.43 -0.08 0.00 -0.04 1.46 0.91 1dxhA1 LYS 119 HD2 -1.85 -0.04 -0.15 -0.04 1.69 -0.39 1dxhA1 LYS 119 HD3 -0.69 0.09 -0.06 -0.04 1.68 0.98 1dxhA1 LYS 119 HE2 -0.25 -0.00 0.01 -0.04 2.99 2.71 1dxhA1 LYS 119 HE3 -0.28 -0.06 -0.02 -0.04 2.99 2.59 1dxhA1 PHE 120 H 0.04 0.39 -0.18 -0.55 8.34 8.04 1dxhA1 PHE 120 HA -0.03 0.26 0.97 -0.75 4.62 5.07 1dxhA1 PHE 120 HB2 -0.04 0.01 0.07 -0.04 3.15 3.15 1dxhA1 PHE 120 HB3 -0.02 0.02 0.08 -0.04 3.06 3.09 1dxhA1 PHE 120 HD2 -0.03 0.17 0.01 -0.04 7.28 7.39 1dxhA1 PHE 120 HE2 -0.02 -0.04 -0.02 -0.04 7.38 7.25 1dxhA1 PHE 120 HZ -0.02 -0.03 -0.03 -0.04 7.32 7.20 1dxhA1 ALA 121 H 0.03 0.42 -0.03 -0.55 8.40 8.27 1dxhA1 ALA 121 HA 0.05 0.21 0.33 -0.75 4.34 4.18 1dxhA1 ALA 121 HB3 -0.01 -0.02 0.02 -0.04 1.41 1.35 1dxhA1 GLY 122 H -0.02 0.15 -0.15 -0.55 8.43 7.86 1dxhA1 GLY 122 HA2 -0.01 -0.03 0.25 -0.51 4.01 3.71 1dxhA1 GLY 122 HA3 0.01 0.18 0.61 -0.51 4.01 4.30 1dxhA1 VAL 123 H -0.02 0.02 -0.26 -0.55 8.24 7.44 1dxhA1 VAL 123 HA -0.01 0.22 0.72 -0.75 4.13 4.30 1dxhA1 VAL 123 HB 0.01 0.20 -0.19 -0.04 2.12 2.10 1dxhA1 VAL 123 HG13 0.02 0.08 -0.15 -0.04 0.97 0.88 1dxhA1 VAL 123 HG23 0.01 -0.04 -0.33 -0.04 0.95 0.55 1dxhA1 PRO 124 HA -0.15 0.00 0.35 -0.51 4.44 4.13 1dxhA1 PRO 124 HB2 -0.16 -0.06 0.03 -0.04 2.28 2.04 1dxhA1 PRO 124 HB3 -0.12 0.14 -0.09 -0.04 2.02 1.91 1dxhA1 PRO 124 HG2 0.05 0.09 0.06 -0.04 2.03 2.19 1dxhA1 PRO 124 HG3 -0.01 0.04 -0.02 -0.04 2.03 2.00 1dxhA1 PRO 124 HD2 0.00 0.41 0.33 -0.04 3.68 4.38 1dxhA1 PRO 124 HD3 -0.01 0.17 0.23 -0.04 3.65 4.00 1dxhA1 VAL 125 H -0.29 0.13 0.18 -0.55 8.24 7.72 1dxhA1 VAL 125 HA -0.39 0.33 1.05 -0.75 4.13 4.36 1dxhA1 VAL 125 HB -0.13 -0.09 0.09 -0.04 2.12 1.95 1dxhA1 VAL 125 HG13 -0.07 -0.03 -0.16 -0.04 0.97 0.67 1dxhA1 VAL 125 HG23 -0.11 0.07 -0.25 -0.04 0.95 0.62 1dxhA1 PHE 126 H -0.18 0.71 0.44 -0.55 8.34 8.75 1dxhA1 PHE 126 HA 0.07 0.17 1.10 -0.75 4.62 5.21 1dxhA1 PHE 126 HB2 0.12 -0.10 0.04 -0.04 3.15 3.18 1dxhA1 PHE 126 HB3 0.22 -0.00 0.00 -0.04 3.06 3.24 1dxhA1 PHE 126 HD2 0.11 -0.06 -0.19 -0.04 7.28 7.10 1dxhA1 PHE 126 HE2 0.11 0.10 -0.19 -0.04 7.38 7.35 1dxhA1 PHE 126 HZ 0.09 0.10 -0.15 -0.04 7.32 7.33 1dxhA1 ASN 127 H 0.19 0.56 0.32 -0.55 8.53 9.06 1dxhA1 ASN 127 HA 0.09 0.17 0.95 -0.75 4.76 5.21 1dxhA1 ASN 127 HB2 0.09 -0.01 0.19 -0.04 2.88 3.10 1dxhA1 ASN 127 HB3 0.10 0.01 0.20 -0.04 2.79 3.05 1dxhA1 ASN 127 HD21 0.14 -0.09 -0.04 -0.04 7.03 7.00 1dxhA1 ASN 127 HD22 0.10 0.42 0.04 -0.04 7.74 8.26 1dxhA1 GLY 128 H -0.09 0.88 0.34 -0.55 8.43 9.02 1dxhA1 GLY 128 HA2 0.18 0.08 0.57 -0.51 4.01 4.33 1dxhA1 GLY 128 HA3 -0.12 0.01 0.22 -0.51 4.01 3.61 1dxhA1 LEU 129 H -0.07 0.10 -0.02 -0.55 8.37 7.83 1dxhA1 LEU 129 HA -0.11 0.11 0.37 -0.75 4.35 3.97 1dxhA1 LEU 129 HB2 -0.55 0.30 0.67 -0.04 1.64 2.01 1dxhA1 LEU 129 HB3 -0.25 -0.09 0.03 -0.04 1.64 1.29 1dxhA1 LEU 129 HG -0.18 0.04 -0.19 -0.04 1.64 1.27 1dxhA1 LEU 129 HD13 -0.40 -0.01 0.05 -0.04 0.93 0.53 1dxhA1 LEU 129 HD23 -0.26 -0.02 -0.01 -0.04 0.89 0.56 1dxhA1 THR 130 H -0.03 0.58 0.30 -0.55 8.28 8.58 1dxhA1 THR 130 HA -0.04 0.33 0.60 -0.75 4.39 4.52 1dxhA1 THR 130 HB 0.07 -0.03 0.15 -0.04 4.32 4.47 1dxhA1 THR 130 HG23 0.10 -0.03 -0.26 -0.04 1.22 0.99 1dxhA1 ASP 131 H 0.05 0.51 0.34 -0.55 8.40 8.75 1dxhA1 ASP 131 HA 0.01 0.12 0.47 -0.75 4.63 4.48 1dxhA1 ASP 131 HB2 0.02 -0.08 0.17 -0.04 2.71 2.77 1dxhA1 ASP 131 HB3 0.01 0.03 0.10 -0.04 2.70 2.79 1dxhA1 GLU 132 H -0.04 -0.03 -0.02 -0.55 8.60 7.96 1dxhA1 GLU 132 HA -0.34 0.17 0.72 -0.75 4.29 4.09 1dxhA1 GLU 132 HB2 -0.10 -0.07 0.11 -0.04 2.09 1.99 1dxhA1 GLU 132 HB3 -0.94 0.08 -0.03 -0.04 1.99 1.06 1dxhA1 GLU 132 HG2 -0.24 0.07 -0.02 -0.04 2.34 2.11 1dxhA1 GLU 132 HG3 -0.09 -0.13 0.07 -0.04 2.34 2.15 1dxhA1 TYR 133 H 0.06 0.06 -0.04 -0.55 8.29 7.82 1dxhA1 TYR 133 HA -0.00 0.27 0.85 -0.75 4.56 4.92 1dxhA1 TYR 133 HB2 0.03 0.01 -0.04 -0.04 3.06 3.02 1dxhA1 TYR 133 HB3 0.03 0.02 0.02 -0.04 2.98 3.01 1dxhA1 TYR 133 HD2 0.03 -0.02 -0.06 -0.04 7.15 7.06 1dxhA1 TYR 133 HE2 0.16 0.01 -0.08 -0.04 6.85 6.91 1dxhA1 HIS 134 H 0.23 0.24 -0.01 -0.55 8.41 8.34 1dxhA1 HIS 134 HA 0.06 0.14 0.68 -0.75 4.63 4.75 1dxhA1 HIS 134 HB2 0.02 0.03 -0.22 -0.04 3.26 3.06 1dxhA1 HIS 134 HB3 0.02 0.03 0.12 -0.04 3.20 3.33 1dxhA1 HIS 134 HD2 0.04 -0.02 -0.13 -0.04 6.97 6.81 1dxhA1 HIS 134 HE1 0.04 0.04 0.03 -0.04 7.75 7.80 1dxhA1 PRO 135 HA -0.01 0.10 0.35 -0.51 4.44 4.37 1dxhA1 PRO 135 HB2 -0.02 0.09 -0.17 -0.04 2.28 2.14 1dxhA1 PRO 135 HB3 -0.05 -0.04 -0.23 -0.04 2.02 1.66 1dxhA1 PRO 135 HG2 0.11 0.22 0.02 -0.04 2.03 2.34 1dxhA1 PRO 135 HG3 0.05 0.00 -0.34 -0.04 2.03 1.70 1dxhA1 PRO 135 HD2 0.18 0.18 -0.14 -0.04 3.68 3.85 1dxhA1 PRO 135 HD3 0.13 0.07 -0.21 -0.04 3.65 3.60 1dxhA1 THR 136 H 0.10 0.22 -0.15 -0.55 8.28 7.89 1dxhA1 THR 136 HA -0.07 0.10 0.33 -0.75 4.39 4.00 1dxhA1 THR 136 HB -0.07 0.07 0.03 -0.04 4.32 4.30 1dxhA1 THR 136 HG23 0.07 0.03 0.00 -0.04 1.22 1.29 1dxhA1 GLN 137 H -0.45 0.13 -0.26 -0.55 8.47 7.34 1dxhA1 GLN 137 HA -0.24 0.09 0.32 -0.75 4.36 3.77 1dxhA1 GLN 137 HB2 -1.16 -0.02 0.07 -0.04 2.15 1.01 1dxhA1 GLN 137 HB3 -0.61 0.13 0.08 -0.04 2.02 1.58 1dxhA1 GLN 137 HG2 -0.17 -0.03 -0.04 -0.04 2.40 2.12 1dxhA1 GLN 137 HG3 -0.17 -0.00 -0.24 -0.04 2.39 1.94 1dxhA1 GLN 137 HE21 -0.09 0.09 -0.07 -0.04 6.97 6.86 1dxhA1 GLN 137 HE22 -0.12 -0.05 -0.04 -0.04 7.69 7.44 1dxhA1 MET 138 H -0.15 0.31 -0.25 -0.55 8.47 7.84 1dxhA1 MET 138 HA -0.11 0.04 0.37 -0.75 4.52 4.07 1dxhA1 MET 138 HB2 -0.06 0.12 0.05 -0.04 2.15 2.21 1dxhA1 MET 138 HB3 -0.06 0.03 -0.08 -0.04 2.03 1.88 1dxhA1 MET 138 HG2 -0.04 0.12 -0.04 -0.04 2.63 2.63 1dxhA1 MET 138 HG3 0.00 0.02 -0.12 -0.04 2.56 2.42 1dxhA1 MET 138 HE3 -0.10 0.02 -0.19 -0.04 2.10 1.79 1dxhA1 LEU 139 H -0.10 0.38 -0.18 -0.55 8.37 7.92 1dxhA1 LEU 139 HA -0.08 0.07 0.44 -0.75 4.35 4.03 1dxhA1 LEU 139 HB2 -0.09 0.10 0.10 -0.04 1.64 1.71 1dxhA1 LEU 139 HB3 -0.08 0.02 -0.03 -0.04 1.64 1.51 1dxhA1 LEU 139 HG -0.08 -0.02 -0.02 -0.04 1.64 1.48 1dxhA1 LEU 139 HD13 -0.08 -0.01 -0.09 -0.04 0.93 0.71 1dxhA1 LEU 139 HD23 -0.05 0.00 -0.05 -0.04 0.89 0.75 1dxhA1 ALA 140 H -0.11 0.33 -0.29 -0.55 8.40 7.78 1dxhA1 ALA 140 HA -0.07 0.08 0.27 -0.75 4.34 3.86 1dxhA1 ALA 140 HB3 -0.10 0.05 -0.05 -0.04 1.41 1.27 1dxhA1 ASP 141 H -0.12 0.40 -0.23 -0.55 8.40 7.91 1dxhA1 ASP 141 HA -0.14 0.02 0.41 -0.75 4.63 4.17 1dxhA1 ASP 141 HB2 -0.13 0.06 0.11 -0.04 2.71 2.72 1dxhA1 ASP 141 HB3 -0.07 -0.01 -0.08 -0.04 2.70 2.49 1dxhA1 VAL 142 H -0.13 0.57 -0.11 -0.55 8.24 8.02 1dxhA1 VAL 142 HA -0.18 0.04 0.29 -0.75 4.13 3.53 1dxhA1 VAL 142 HB -0.08 0.04 0.08 -0.04 2.12 2.12 1dxhA1 VAL 142 HG13 -0.05 0.00 -0.13 -0.04 0.97 0.76 1dxhA1 VAL 142 HG23 -0.11 0.05 -0.04 -0.04 0.95 0.80 1dxhA1 LEU 143 H -0.09 0.52 -0.25 -0.55 8.37 8.01 1dxhA1 LEU 143 HA -0.06 0.03 0.34 -0.75 4.35 3.91 1dxhA1 LEU 143 HB2 -0.05 0.01 0.10 -0.04 1.64 1.65 1dxhA1 LEU 143 HB3 -0.05 0.08 0.11 -0.04 1.64 1.73 1dxhA1 LEU 143 HG -0.04 0.00 -0.29 -0.04 1.64 1.28 1dxhA1 LEU 143 HD13 -0.05 0.00 0.02 -0.04 0.93 0.87 1dxhA1 LEU 143 HD23 -0.02 -0.02 -0.09 -0.04 0.89 0.72 1dxhA1 THR 144 H -0.10 0.47 -0.26 -0.55 8.28 7.84 1dxhA1 THR 144 HA 0.03 -0.02 0.21 -0.75 4.39 3.86 1dxhA1 THR 144 HB -0.20 0.10 0.11 -0.04 4.32 4.29 1dxhA1 THR 144 HG23 -0.11 -0.03 -0.11 -0.04 1.22 0.93 1dxhA1 MET 145 H -0.25 0.51 -0.23 -0.55 8.47 7.94 1dxhA1 MET 145 HA -0.95 0.03 0.23 -0.75 4.52 3.07 1dxhA1 MET 145 HB2 -0.26 0.09 0.11 -0.04 2.15 2.06 1dxhA1 MET 145 HB3 -0.26 -0.01 -0.08 -0.04 2.03 1.64 1dxhA1 MET 145 HG2 -1.55 -0.04 -0.08 -0.04 2.63 0.92 1dxhA1 MET 145 HG3 -0.46 0.12 -0.06 -0.04 2.56 2.12 1dxhA1 MET 145 HE3 -0.68 -0.01 -0.27 -0.04 2.10 1.09 1dxhA1 ARG 146 H -0.09 0.70 -0.15 -0.55 8.46 8.37 1dxhA1 ARG 146 HA 0.02 0.01 0.23 -0.75 4.34 3.85 1dxhA1 ARG 146 HB2 -0.03 0.00 0.07 -0.04 1.90 1.90 1dxhA1 ARG 146 HB3 -0.04 0.09 0.15 -0.04 1.80 1.96 1dxhA1 ARG 146 HG2 -0.02 0.03 -0.15 -0.04 1.67 1.49 1dxhA1 ARG 146 HG3 -0.01 -0.05 0.01 -0.04 1.67 1.58 1dxhA1 ARG 146 HD2 -0.02 -0.04 -0.05 -0.04 3.22 3.07 1dxhA1 ARG 146 HD3 -0.03 0.01 -0.05 -0.04 3.22 3.11 1dxhA1 GLU 147 H -0.04 0.57 -0.15 -0.55 8.60 8.43 1dxhA1 GLU 147 HA -0.07 0.12 0.70 -0.75 4.29 4.28 1dxhA1 GLU 147 HB2 -0.20 -0.07 0.12 -0.04 2.09 1.90 1dxhA1 GLU 147 HB3 -0.10 -0.08 0.07 -0.04 1.99 1.85 1dxhA1 GLU 147 HG2 -0.05 0.28 0.03 -0.04 2.34 2.56 1dxhA1 GLU 147 HG3 -0.22 0.09 -0.10 -0.04 2.34 2.06 1dxhA1 HIS 148 H 0.08 0.40 -0.41 -0.55 8.41 7.93 1dxhA1 HIS 148 HA 0.06 0.09 0.86 -0.75 4.63 4.89 1dxhA1 HIS 148 HB2 0.04 0.09 0.12 -0.04 3.26 3.48 1dxhA1 HIS 148 HB3 0.22 -0.04 0.23 -0.04 3.20 3.57 1dxhA1 HIS 148 HD2 0.05 0.01 0.05 -0.04 6.97 7.03 1dxhA1 HIS 148 HE1 -0.03 -0.14 -0.03 -0.04 7.75 7.51 1dxhA1 SER 149 H 0.08 0.37 -0.34 -0.55 8.46 8.03 1dxhA1 SER 149 HA 0.12 0.05 0.70 -0.75 4.49 4.61 1dxhA1 SER 149 HB2 0.38 0.08 -0.15 -0.04 3.95 4.22 1dxhA1 SER 149 HB3 0.14 0.12 -0.05 -0.04 3.93 4.11 1dxhA1 ASP 150 H 0.03 0.07 0.15 -0.55 8.40 8.11 1dxhA1 ASP 150 HA 0.01 0.23 0.84 -0.75 4.63 4.95 1dxhA1 ASP 150 HB2 0.00 -0.02 0.07 -0.04 2.71 2.72 1dxhA1 ASP 150 HB3 0.00 -0.03 0.09 -0.04 2.70 2.72 1dxhA1 LYS 151 H 0.01 -0.02 0.00 -0.55 8.42 7.87 1dxhA1 LYS 151 HA -0.03 0.12 0.61 -0.75 4.32 4.26 1dxhA1 LYS 151 HB2 -0.03 0.05 -0.15 -0.04 1.87 1.70 1dxhA1 LYS 151 HB3 -0.07 0.01 0.08 -0.04 1.79 1.78 1dxhA1 LYS 151 HG2 -0.02 -0.01 -0.01 -0.04 1.46 1.38 1dxhA1 LYS 151 HG3 -0.00 -0.17 0.06 -0.04 1.46 1.31 1dxhA1 LYS 151 HD2 -0.00 -0.00 -0.18 -0.04 1.69 1.47 1dxhA1 LYS 151 HD3 -0.02 0.09 -0.00 -0.04 1.68 1.71 1dxhA1 LYS 151 HE2 -0.01 -0.06 0.02 -0.04 2.99 2.90 1dxhA1 LYS 151 HE3 -0.02 -0.07 0.03 -0.04 2.99 2.88 1dxhA1 PRO 152 HA -0.04 0.15 0.54 -0.51 4.44 4.57 1dxhA1 PRO 152 HB2 -0.13 -0.05 0.04 -0.04 2.28 2.11 1dxhA1 PRO 152 HB3 -0.01 0.06 0.11 -0.04 2.02 2.14 1dxhA1 PRO 152 HG2 -0.72 -0.05 0.01 -0.04 2.03 1.23 1dxhA1 PRO 152 HG3 -0.11 0.06 0.05 -0.04 2.03 2.00 1dxhA1 PRO 152 HD2 -0.11 0.08 0.23 -0.04 3.68 3.84 1dxhA1 PRO 152 HD3 -0.05 0.19 0.14 -0.04 3.65 3.89 1dxhA1 LEU 153 H -0.01 0.13 0.12 -0.55 8.37 8.06 1dxhA1 LEU 153 HA 0.01 0.08 0.26 -0.75 4.35 3.95 1dxhA1 LEU 153 HB2 0.07 -0.03 0.12 -0.04 1.64 1.75 1dxhA1 LEU 153 HB3 0.05 0.10 -0.03 -0.04 1.64 1.72 1dxhA1 LEU 153 HG 0.01 -0.02 0.08 -0.04 1.64 1.67 1dxhA1 LEU 153 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.87 1dxhA1 LEU 153 HD23 0.00 0.01 -0.03 -0.04 0.89 0.83 1dxhA1 HIS 154 H -0.01 -0.00 -0.17 -0.55 8.41 7.68 1dxhA1 HIS 154 HA 0.03 0.34 0.43 -0.75 4.63 4.68 1dxhA1 HIS 154 HB2 0.02 0.10 0.18 -0.04 3.26 3.52 1dxhA1 HIS 154 HB3 0.02 0.03 0.12 -0.04 3.20 3.32 1dxhA1 HIS 154 HD2 0.01 -0.06 0.01 -0.04 6.97 6.88 1dxhA1 HIS 154 HE1 0.01 -0.03 -0.04 -0.04 7.75 7.65 1dxhA1 ASP 155 H -0.32 0.45 -0.46 -0.55 8.40 7.52 1dxhA1 ASP 155 HA -0.03 0.15 0.79 -0.75 4.63 4.78 1dxhA1 ASP 155 HB2 -0.21 0.12 0.06 -0.04 2.71 2.64 1dxhA1 ASP 155 HB3 -0.07 -0.07 0.05 -0.04 2.70 2.58 1dxhA1 ILE 156 H 0.01 0.40 -0.16 -0.55 8.25 7.95 1dxhA1 ILE 156 HA 0.07 0.04 0.75 -0.75 4.18 4.29 1dxhA1 ILE 156 HB 0.13 0.16 0.10 -0.04 1.89 2.24 1dxhA1 ILE 156 HG12 0.18 -0.03 -0.07 -0.04 1.49 1.52 1dxhA1 ILE 156 HG13 0.06 0.01 -0.25 -0.04 1.21 0.98 1dxhA1 ILE 156 HG23 0.34 -0.03 -0.21 -0.04 0.93 0.99 1dxhA1 ILE 156 HD13 0.13 -0.01 -0.24 -0.04 0.88 0.72 1dxhA1 SER 157 H 0.09 0.14 0.29 -0.55 8.46 8.44 1dxhA1 SER 157 HA 0.03 0.37 0.97 -0.75 4.49 5.10 1dxhA1 SER 157 HB2 0.02 -0.09 0.24 -0.04 3.95 4.07 1dxhA1 SER 157 HB3 0.01 0.05 0.06 -0.04 3.93 4.01 1dxhA1 TYR 158 H -0.13 0.68 0.40 -0.55 8.29 8.69 1dxhA1 TYR 158 HA 0.12 0.08 0.68 -0.75 4.56 4.69 1dxhA1 TYR 158 HB2 0.13 0.01 0.09 -0.04 3.06 3.26 1dxhA1 TYR 158 HB3 0.24 0.06 -0.09 -0.04 2.98 3.15 1dxhA1 TYR 158 HD2 -0.10 0.02 -0.35 -0.04 7.15 6.67 1dxhA1 TYR 158 HE2 -0.10 -0.03 -0.18 -0.04 6.85 6.50 1dxhA1 ALA 159 H 0.27 0.57 0.40 -0.55 8.40 9.10 1dxhA1 ALA 159 HA 0.03 0.38 1.07 -0.75 4.34 5.07 1dxhA1 ALA 159 HB3 0.08 0.03 -0.08 -0.04 1.41 1.40 1dxhA1 TYR 160 H 0.17 0.60 0.36 -0.55 8.29 8.87 1dxhA1 TYR 160 HA 0.17 0.25 1.03 -0.75 4.56 5.26 1dxhA1 TYR 160 HB2 0.07 -0.03 -0.09 -0.04 3.06 2.97 1dxhA1 TYR 160 HB3 0.04 -0.00 0.08 -0.04 2.98 3.06 1dxhA1 TYR 160 HD2 0.07 -0.04 -0.31 -0.04 7.15 6.83 1dxhA1 TYR 160 HE2 0.05 -0.05 -0.56 -0.04 6.85 6.24 1dxhA1 LEU 161 H -0.17 0.66 0.35 -0.55 8.37 8.66 1dxhA1 LEU 161 HA -0.11 0.29 1.07 -0.75 4.35 4.84 1dxhA1 LEU 161 HB2 0.07 -0.00 0.14 -0.04 1.64 1.80 1dxhA1 LEU 161 HB3 0.11 0.03 0.18 -0.04 1.64 1.92 1dxhA1 LEU 161 HG 0.10 0.03 -0.04 -0.04 1.64 1.69 1dxhA1 LEU 161 HD13 0.11 -0.00 -0.10 -0.04 0.93 0.90 1dxhA1 LEU 161 HD23 0.08 -0.04 -0.36 -0.04 0.89 0.53 1dxhA1 GLY 162 H -0.22 0.49 0.35 -0.55 8.43 8.51 1dxhA1 GLY 162 HA2 -0.24 0.01 0.33 -0.51 4.01 3.60 1dxhA1 GLY 162 HA3 0.00 0.12 0.97 -0.51 4.01 4.60 1dxhA1 ASP 163 H 0.15 0.12 0.11 -0.55 8.40 8.24 1dxhA1 ASP 163 HA -0.01 0.09 0.69 -0.75 4.63 4.65 1dxhA1 ASP 163 HB2 0.06 -0.00 0.14 -0.04 2.71 2.86 1dxhA1 ASP 163 HB3 0.17 0.01 0.15 -0.04 2.70 2.98 1dxhA1 ALA 164 H 0.13 0.52 0.28 -0.55 8.40 8.79 1dxhA1 ALA 164 HA 0.23 0.06 0.84 -0.75 4.34 4.72 1dxhA1 ALA 164 HB3 0.20 0.05 0.02 -0.04 1.41 1.63 1dxhA1 ARG 165 H 0.09 0.13 -0.15 -0.55 8.46 7.97 1dxhA1 ARG 165 HA 0.08 0.06 0.36 -0.75 4.34 4.08 1dxhA1 ARG 165 HB2 0.05 0.16 -0.29 -0.04 1.90 1.78 1dxhA1 ARG 165 HB3 0.03 -0.07 0.12 -0.04 1.80 1.84 1dxhA1 ARG 165 HG2 0.08 -0.09 0.06 -0.04 1.67 1.67 1dxhA1 ARG 165 HG3 0.07 -0.11 0.00 -0.04 1.67 1.60 1dxhA1 ARG 165 HD2 -0.06 0.07 0.11 -0.04 3.22 3.30 1dxhA1 ARG 165 HD3 -0.13 -0.12 0.04 -0.04 3.22 2.97 1dxhA1 ASN 166 H 0.01 0.52 -0.18 -0.55 8.53 8.33 1dxhA1 ASN 166 HA -0.03 0.18 0.51 -0.75 4.76 4.66 1dxhA1 ASN 166 HB2 0.01 -0.04 0.11 -0.04 2.88 2.92 1dxhA1 ASN 166 HB3 0.04 0.19 -0.18 -0.04 2.79 2.79 1dxhA1 ASN 166 HD21 0.16 0.24 -0.10 -0.04 7.03 7.30 1dxhA1 ASN 166 HD22 0.09 0.02 -0.19 -0.04 7.74 7.62 1dxhA1 ASN 167 H -0.05 0.32 0.15 -0.55 8.53 8.41 1dxhA1 ASN 167 HA -0.16 0.25 0.10 -0.75 4.76 4.19 1dxhA1 ASN 167 HB2 0.02 -0.15 -0.34 -0.04 2.88 2.37 1dxhA1 ASN 167 HB3 -0.06 0.07 -0.53 -0.04 2.79 2.22 1dxhA1 ASN 167 HD21 -0.00 -0.05 -0.04 -0.04 7.03 6.89 1dxhA1 ASN 167 HD22 -0.03 0.59 0.13 -0.04 7.74 8.39 1dxhA1 MET 168 H -0.03 0.05 -0.55 -0.55 8.47 7.40 1dxhA1 MET 168 HA -0.06 0.14 0.74 -0.75 4.52 4.60 1dxhA1 MET 168 HB2 -0.03 -0.00 -0.02 -0.04 2.15 2.06 1dxhA1 MET 168 HB3 -0.29 0.09 -0.18 -0.04 2.03 1.62 1dxhA1 MET 168 HG2 0.06 -0.04 -0.11 -0.04 2.63 2.49 1dxhA1 MET 168 HG3 0.05 0.03 -0.07 -0.04 2.56 2.52 1dxhA1 MET 168 HE3 0.13 0.00 -0.09 -0.04 2.10 2.10 1dxhA1 GLY 169 H -0.11 0.10 -0.01 -0.55 8.43 7.86 1dxhA1 GLY 169 HA2 -0.34 0.10 0.48 -0.51 4.01 3.73 1dxhA1 GLY 169 HA3 -0.07 0.23 0.43 -0.51 4.01 4.10 1dxhA1 ASN 170 H -0.09 0.72 0.09 -0.55 8.53 8.71 1dxhA1 ASN 170 HA 0.09 0.02 0.35 -0.75 4.76 4.48 1dxhA1 ASN 170 HB2 -0.26 0.01 0.02 -0.04 2.88 2.60 1dxhA1 ASN 170 HB3 -0.57 0.02 -0.05 -0.04 2.79 2.15 1dxhA1 ASN 170 HD21 -0.46 -0.10 -0.02 -0.04 7.03 6.41 1dxhA1 ASN 170 HD22 -0.66 0.20 0.04 -0.04 7.74 7.28 1dxhA1 SER 171 H -0.02 0.16 -0.57 -0.55 8.46 7.49 1dxhA1 SER 171 HA 0.19 0.06 0.54 -0.75 4.49 4.53 1dxhA1 SER 171 HB2 0.02 0.13 0.16 -0.04 3.95 4.22 1dxhA1 SER 171 HB3 0.06 -0.04 -0.03 -0.04 3.93 3.88 1dxhA1 LEU 172 H -0.07 0.66 -0.13 -0.55 8.37 8.29 1dxhA1 LEU 172 HA -0.00 0.01 0.33 -0.75 4.35 3.93 1dxhA1 LEU 172 HB2 -0.17 0.09 0.10 -0.04 1.64 1.61 1dxhA1 LEU 172 HB3 0.06 0.02 -0.08 -0.04 1.64 1.60 1dxhA1 LEU 172 HG -0.16 0.02 0.02 -0.04 1.64 1.48 1dxhA1 LEU 172 HD13 -0.28 -0.02 -0.15 -0.04 0.93 0.45 1dxhA1 LEU 172 HD23 -0.17 -0.01 -0.09 -0.04 0.89 0.58 1dxhA1 LEU 173 H 0.05 0.35 -0.44 -0.55 8.37 7.79 1dxhA1 LEU 173 HA 0.01 0.09 0.34 -0.75 4.35 4.03 1dxhA1 LEU 173 HB2 0.03 0.09 0.03 -0.04 1.64 1.76 1dxhA1 LEU 173 HB3 0.16 0.05 0.05 -0.04 1.64 1.85 1dxhA1 LEU 173 HG -0.01 -0.02 -0.16 -0.04 1.64 1.41 1dxhA1 LEU 173 HD13 -0.08 0.00 -0.09 -0.04 0.93 0.73 1dxhA1 LEU 173 HD23 0.04 -0.02 -0.09 -0.04 0.89 0.78 1dxhA1 LEU 174 H 0.18 0.37 -0.14 -0.55 8.37 8.24 1dxhA1 LEU 174 HA 0.08 0.02 0.39 -0.75 4.35 4.08 1dxhA1 LEU 174 HB2 0.33 -0.01 0.10 -0.04 1.64 2.02 1dxhA1 LEU 174 HB3 0.22 0.06 0.19 -0.04 1.64 2.07 1dxhA1 LEU 174 HG -0.01 0.03 -0.35 -0.04 1.64 1.27 1dxhA1 LEU 174 HD13 -0.09 -0.01 -0.08 -0.04 0.93 0.72 1dxhA1 LEU 174 HD23 0.22 -0.05 -0.09 -0.04 0.89 0.93 1dxhA1 ILE 175 H 0.06 0.55 -0.13 -0.55 8.25 8.18 1dxhA1 ILE 175 HA -0.03 0.05 0.40 -0.75 4.18 3.85 1dxhA1 ILE 175 HB -0.02 -0.06 -0.00 -0.04 1.89 1.77 1dxhA1 ILE 175 HG12 -0.03 0.05 -0.15 -0.04 1.49 1.31 1dxhA1 ILE 175 HG13 -0.02 -0.00 0.03 -0.04 1.21 1.18 1dxhA1 ILE 175 HG23 0.00 0.05 -0.17 -0.04 0.93 0.77 1dxhA1 ILE 175 HD13 -0.05 -0.03 -0.15 -0.04 0.88 0.61 1dxhA1 GLY 176 H 0.10 0.31 -0.43 -0.55 8.43 7.88 1dxhA1 GLY 176 HA2 0.16 0.09 0.48 -0.51 4.01 4.22 1dxhA1 GLY 176 HA3 0.11 0.11 0.22 -0.51 4.01 3.94 1dxhA1 ALA 177 H 0.04 0.47 -0.17 -0.55 8.40 8.19 1dxhA1 ALA 177 HA 0.03 0.03 0.33 -0.75 4.34 3.97 1dxhA1 ALA 177 HB3 0.09 0.02 0.08 -0.04 1.41 1.55 1dxhA1 LYS 178 H -0.02 0.36 -0.26 -0.55 8.42 7.94 1dxhA1 LYS 178 HA -0.06 0.08 0.55 -0.75 4.32 4.14 1dxhA1 LYS 178 HB2 -0.09 0.04 0.02 -0.04 1.87 1.80 1dxhA1 LYS 178 HB3 -0.12 -0.06 0.01 -0.04 1.79 1.57 1dxhA1 LYS 178 HG2 -0.41 -0.04 -0.02 -0.04 1.46 0.94 1dxhA1 LYS 178 HG3 -0.27 -0.06 -0.08 -0.04 1.46 1.01 1dxhA1 LYS 178 HD2 -0.27 0.12 0.04 -0.04 1.69 1.54 1dxhA1 LYS 178 HD3 -0.55 -0.07 0.04 -0.04 1.68 1.05 1dxhA1 LYS 178 HE2 -1.62 -0.11 -0.01 -0.04 2.99 1.21 1dxhA1 LYS 178 HE3 -0.47 0.11 0.01 -0.04 2.99 2.60 1dxhA1 LEU 179 H 0.02 0.28 -0.55 -0.55 8.37 7.58 1dxhA1 LEU 179 HA 0.02 0.15 0.88 -0.75 4.35 4.65 1dxhA1 LEU 179 HB2 0.05 0.11 0.01 -0.04 1.64 1.77 1dxhA1 LEU 179 HB3 0.05 -0.07 0.06 -0.04 1.64 1.64 1dxhA1 LEU 179 HG -0.00 0.03 -0.16 -0.04 1.64 1.46 1dxhA1 LEU 179 HD13 0.00 -0.02 -0.09 -0.04 0.93 0.78 1dxhA1 LEU 179 HD23 0.01 0.00 -0.14 -0.04 0.89 0.72 1dxhA1 GLY 180 H 0.04 0.14 -0.33 -0.55 8.43 7.73 1dxhA1 GLY 180 HA2 0.04 -0.12 0.07 -0.51 4.01 3.48 1dxhA1 GLY 180 HA3 0.05 0.18 0.18 -0.51 4.01 3.92 1dxhA1 MET 181 H 0.05 0.40 -0.08 -0.55 8.47 8.29 1dxhA1 MET 181 HA 0.07 0.32 0.88 -0.75 4.52 5.04 1dxhA1 MET 181 HB2 0.14 -0.20 -0.04 -0.04 2.15 2.01 1dxhA1 MET 181 HB3 0.17 0.11 -0.03 -0.04 2.03 2.24 1dxhA1 MET 181 HG2 0.11 0.37 -0.16 -0.04 2.63 2.90 1dxhA1 MET 181 HG3 0.10 -0.07 -0.30 -0.04 2.56 2.25 1dxhA1 MET 181 HE3 0.12 -0.01 -0.05 -0.04 2.10 2.12 1dxhA1 ASP 182 H 0.02 0.65 0.21 -0.55 8.40 8.73 1dxhA1 ASP 182 HA -0.06 0.08 0.74 -0.75 4.63 4.63 1dxhA1 ASP 182 HB2 -0.01 0.07 0.07 -0.04 2.71 2.81 1dxhA1 ASP 182 HB3 -0.02 -0.05 0.28 -0.04 2.70 2.87 1dxhA1 VAL 183 H -0.17 0.50 0.33 -0.55 8.24 8.36 1dxhA1 VAL 183 HA -0.60 0.29 1.25 -0.75 4.13 4.32 1dxhA1 VAL 183 HB -1.04 0.00 -0.06 -0.04 2.12 0.98 1dxhA1 VAL 183 HG13 -0.14 0.02 -0.01 -0.04 0.97 0.80 1dxhA1 VAL 183 HG23 -0.24 -0.03 -0.26 -0.04 0.95 0.38 1dxhA1 ARG 184 H -0.25 0.73 0.46 -0.55 8.46 8.84 1dxhA1 ARG 184 HA -0.13 0.22 1.13 -0.75 4.34 4.80 1dxhA1 ARG 184 HB2 -0.04 0.00 0.14 -0.04 1.90 1.97 1dxhA1 ARG 184 HB3 -0.05 -0.10 0.00 -0.04 1.80 1.62 1dxhA1 ARG 184 HG2 -0.04 0.06 -0.02 -0.04 1.67 1.63 1dxhA1 ARG 184 HG3 -0.08 -0.06 -0.20 -0.04 1.67 1.29 1dxhA1 ARG 184 HD2 -0.13 -0.02 -0.08 -0.04 3.22 2.95 1dxhA1 ARG 184 HD3 -0.04 0.08 -0.10 -0.04 3.22 3.12 1dxhA1 ILE 185 H -0.14 0.73 0.38 -0.55 8.25 8.67 1dxhA1 ILE 185 HA 0.04 0.23 1.08 -0.75 4.18 4.78 1dxhA1 ILE 185 HB -0.27 -0.05 0.18 -0.04 1.89 1.71 1dxhA1 ILE 185 HG12 0.08 0.04 -0.07 -0.04 1.49 1.50 1dxhA1 ILE 185 HG13 -0.08 -0.02 -0.44 -0.04 1.21 0.63 1dxhA1 ILE 185 HG23 -0.08 -0.01 -0.19 -0.04 0.93 0.62 1dxhA1 ILE 185 HD13 -0.06 -0.02 -0.07 -0.04 0.88 0.68 1dxhA1 ALA 186 H 0.03 0.50 0.19 -0.55 8.40 8.58 1dxhA1 ALA 186 HA 0.10 0.30 0.74 -0.75 4.34 4.73 1dxhA1 ALA 186 HB3 0.15 -0.02 -0.10 -0.04 1.41 1.40 1dxhA1 ALA 187 H 0.26 0.66 0.36 -0.55 8.40 9.14 1dxhA1 ALA 187 HA -0.92 0.07 0.62 -0.75 4.34 3.36 1dxhA1 ALA 187 HB3 0.13 0.00 -0.05 -0.04 1.41 1.45 1dxhA1 PRO 188 HA -0.12 0.10 0.62 -0.51 4.44 4.53 1dxhA1 PRO 188 HB2 -0.20 -0.17 0.09 -0.04 2.28 1.95 1dxhA1 PRO 188 HB3 -0.12 0.06 0.15 -0.04 2.02 2.06 1dxhA1 PRO 188 HG2 -0.18 0.02 0.03 -0.04 2.03 1.86 1dxhA1 PRO 188 HG3 0.02 0.20 0.11 -0.04 2.03 2.31 1dxhA1 PRO 188 HD2 -0.33 0.03 0.22 -0.04 3.68 3.56 1dxhA1 PRO 188 HD3 -1.07 0.19 0.19 -0.04 3.65 2.93 1dxhA1 LYS 189 H -0.47 0.16 0.17 -0.55 8.42 7.72 1dxhA1 LYS 189 HA -2.63 0.13 0.30 -0.75 4.32 1.37 1dxhA1 LYS 189 HB2 -0.51 -0.03 0.14 -0.04 1.87 1.43 1dxhA1 LYS 189 HB3 -0.60 0.03 -0.08 -0.04 1.79 1.10 1dxhA1 LYS 189 HG2 -1.84 0.03 0.03 -0.04 1.46 -0.36 1dxhA1 LYS 189 HG3 -0.88 -0.00 0.04 -0.04 1.46 0.58 1dxhA1 LYS 189 HD2 -0.28 -0.01 0.02 -0.04 1.69 1.39 1dxhA1 LYS 189 HD3 -0.32 0.00 -0.01 -0.04 1.68 1.31 1dxhA1 LYS 189 HE2 -0.07 0.02 -0.00 -0.04 2.99 2.89 1dxhA1 LYS 189 HE3 -0.08 -0.01 0.01 -0.04 2.99 2.87 1dxhA1 ALA 190 H -0.34 0.04 -0.30 -0.55 8.40 7.25 1dxhA1 ALA 190 HA -0.21 0.11 0.49 -0.75 4.34 3.98 1dxhA1 ALA 190 HB3 -0.14 0.00 0.05 -0.04 1.41 1.27 1dxhA1 LEU 191 H -0.22 0.35 -0.34 -0.55 8.37 7.61 1dxhA1 LEU 191 HA -0.02 0.17 0.75 -0.75 4.35 4.50 1dxhA1 LEU 191 HB2 -0.09 0.17 0.18 -0.04 1.64 1.85 1dxhA1 LEU 191 HB3 -0.01 -0.26 0.29 -0.04 1.64 1.62 1dxhA1 LEU 191 HG -0.11 -0.08 -0.09 -0.04 1.64 1.31 1dxhA1 LEU 191 HD13 -0.14 0.00 0.01 -0.04 0.93 0.77 1dxhA1 LEU 191 HD23 -0.04 0.03 -0.06 -0.04 0.89 0.78 1dxhA1 TRP 192 H 0.08 0.29 -0.57 -0.55 7.97 7.22 1dxhA1 TRP 192 HA -0.01 0.09 0.57 -0.75 4.62 4.52 1dxhA1 TRP 192 HB2 -0.04 0.11 0.01 -0.04 3.23 3.27 1dxhA1 TRP 192 HB3 -0.01 0.04 0.00 -0.04 3.23 3.23 1dxhA1 TRP 192 HD1 -0.07 -0.03 -0.52 -0.04 7.22 6.56 1dxhA1 TRP 192 HE1 -0.09 0.22 -0.24 -0.04 10.20 10.05 1dxhA1 TRP 192 HE3 -0.01 0.01 -0.03 -0.04 7.59 7.52 1dxhA1 TRP 192 HZ2 -0.01 -0.15 -0.45 -0.04 7.44 6.79 1dxhA1 TRP 192 HZ3 -0.01 -0.00 -0.04 -0.04 7.13 7.04 1dxhA1 TRP 192 HH2 -0.00 0.00 -0.13 -0.04 7.19 7.02 1dxhA1 PRO 193 HA 0.15 -0.01 0.39 -0.51 4.44 4.45 1dxhA1 PRO 193 HB2 0.21 0.01 -0.11 -0.04 2.28 2.35 1dxhA1 PRO 193 HB3 0.21 -0.04 0.03 -0.04 2.02 2.18 1dxhA1 PRO 193 HG2 0.07 0.08 -0.07 -0.04 2.03 2.06 1dxhA1 PRO 193 HG3 0.08 0.18 -0.09 -0.04 2.03 2.16 1dxhA1 PRO 193 HD2 0.02 0.10 0.07 -0.04 3.68 3.82 1dxhA1 PRO 193 HD3 0.06 0.13 0.09 -0.04 3.65 3.88 1dxhA1 HIS 194 H 0.40 0.06 0.14 -0.55 8.41 8.47 1dxhA1 HIS 194 HA 0.09 0.18 0.46 -0.75 4.63 4.61 1dxhA1 HIS 194 HB2 0.10 -0.06 0.15 -0.04 3.26 3.41 1dxhA1 HIS 194 HB3 0.08 -0.09 0.09 -0.04 3.20 3.24 1dxhA1 HIS 194 HD2 0.03 -0.00 0.05 -0.04 6.97 7.00 1dxhA1 HIS 194 HE1 -0.02 0.05 0.00 -0.04 7.75 7.74 1dxhA1 ASP 195 H 0.12 0.22 0.19 -0.55 8.40 8.38 1dxhA1 ASP 195 HA 0.11 0.14 0.37 -0.75 4.63 4.50 1dxhA1 ASP 195 HB2 0.08 -0.03 0.11 -0.04 2.71 2.83 1dxhA1 ASP 195 HB3 0.07 0.06 0.02 -0.04 2.70 2.81 1dxhA1 GLU 196 H 0.15 0.07 -0.20 -0.55 8.60 8.07 1dxhA1 GLU 196 HA 0.06 0.14 0.39 -0.75 4.29 4.13 1dxhA1 GLU 196 HB2 0.11 -0.01 0.08 -0.04 2.09 2.22 1dxhA1 GLU 196 HB3 0.13 -0.00 -0.03 -0.04 1.99 2.04 1dxhA1 GLU 196 HG2 0.06 0.01 -0.02 -0.04 2.34 2.36 1dxhA1 GLU 196 HG3 0.05 0.03 0.01 -0.04 2.34 2.39 1dxhA1 PHE 197 H 0.28 0.12 -0.37 -0.55 8.34 7.81 1dxhA1 PHE 197 HA 0.04 0.10 0.50 -0.75 4.62 4.50 1dxhA1 PHE 197 HB2 0.04 -0.09 0.07 -0.04 3.15 3.12 1dxhA1 PHE 197 HB3 0.07 0.12 0.07 -0.04 3.06 3.28 1dxhA1 PHE 197 HD2 0.05 -0.00 -0.07 -0.04 7.28 7.23 1dxhA1 PHE 197 HE2 0.18 0.14 0.04 -0.04 7.38 7.70 1dxhA1 PHE 197 HZ 0.27 0.04 -0.04 -0.04 7.32 7.55 1dxhA1 VAL 198 H 0.14 0.51 -0.09 -0.55 8.24 8.25 1dxhA1 VAL 198 HA -0.06 0.05 0.32 -0.75 4.13 3.69 1dxhA1 VAL 198 HB 0.03 0.07 0.04 -0.04 2.12 2.21 1dxhA1 VAL 198 HG13 -0.05 0.00 -0.09 -0.04 0.97 0.79 1dxhA1 VAL 198 HG23 0.08 0.07 -0.16 -0.04 0.95 0.90 1dxhA1 ALA 199 H -0.01 0.49 -0.33 -0.55 8.40 8.00 1dxhA1 ALA 199 HA -0.07 0.04 0.42 -0.75 4.34 3.99 1dxhA1 ALA 199 HB3 -0.03 0.04 0.09 -0.04 1.41 1.47 1dxhA1 GLN 200 H -0.18 0.31 -0.29 -0.55 8.47 7.76 1dxhA1 GLN 200 HA -0.32 0.08 0.58 -0.75 4.36 3.94 1dxhA1 GLN 200 HB2 -0.23 0.07 0.19 -0.04 2.15 2.13 1dxhA1 GLN 200 HB3 -0.35 -0.00 -0.02 -0.04 2.02 1.61 1dxhA1 GLN 200 HG2 -0.12 0.01 0.03 -0.04 2.40 2.27 1dxhA1 GLN 200 HG3 -0.07 -0.05 0.02 -0.04 2.39 2.25 1dxhA1 GLN 200 HE21 -0.16 0.03 0.01 -0.04 6.97 6.80 1dxhA1 GLN 200 HE22 -0.08 -0.02 -0.00 -0.04 7.69 7.54 1dxhA1 CYS 201 H -0.30 0.39 -0.23 -0.55 8.50 7.82 1dxhA1 CYS 201 HA 0.08 0.05 0.49 -0.75 4.58 4.45 1dxhA1 CYS 201 HB2 -0.13 0.10 0.08 -0.04 2.97 2.97 1dxhA1 CYS 201 HB3 -0.03 0.02 -0.06 -0.04 2.97 2.86 1dxhA1 LYS 202 H -0.14 0.45 -0.21 -0.55 8.42 7.97 1dxhA1 LYS 202 HA -0.06 0.05 0.49 -0.75 4.32 4.06 1dxhA1 LYS 202 HB2 -0.09 0.13 0.16 -0.04 1.87 2.04 1dxhA1 LYS 202 HB3 -0.06 -0.02 0.05 -0.04 1.79 1.72 1dxhA1 LYS 202 HG2 -0.07 0.25 0.04 -0.04 1.46 1.63 1dxhA1 LYS 202 HG3 -0.05 -0.08 -0.03 -0.04 1.46 1.26 1dxhA1 LYS 202 HD2 -0.04 0.00 0.04 -0.04 1.69 1.65 1dxhA1 LYS 202 HD3 -0.05 -0.02 0.02 -0.04 1.68 1.59 1dxhA1 LYS 202 HE2 -0.07 -0.04 -0.04 -0.04 2.99 2.80 1dxhA1 LYS 202 HE3 -0.04 -0.05 -0.02 -0.04 2.99 2.84 1dxhA1 LYS 203 H -0.22 0.29 -0.38 -0.55 8.42 7.55 1dxhA1 LYS 203 HA -0.12 0.03 0.37 -0.75 4.32 3.84 1dxhA1 LYS 203 HB2 -0.32 0.09 0.24 -0.04 1.87 1.83 1dxhA1 LYS 203 HB3 -0.60 0.09 0.08 -0.04 1.79 1.32 1dxhA1 LYS 203 HG2 -0.23 -0.03 0.02 -0.04 1.46 1.18 1dxhA1 LYS 203 HG3 -0.14 -0.02 0.05 -0.04 1.46 1.32 1dxhA1 LYS 203 HD2 -0.11 -0.01 0.03 -0.04 1.69 1.56 1dxhA1 LYS 203 HD3 -0.16 0.05 0.04 -0.04 1.68 1.57 1dxhA1 LYS 203 HE2 -0.10 -0.02 0.00 -0.04 2.99 2.84 1dxhA1 LYS 203 HE3 -0.07 0.00 0.01 -0.04 2.99 2.89 1dxhA1 PHE 204 H -0.31 0.32 -0.17 -0.55 8.34 7.63 1dxhA1 PHE 204 HA -0.03 0.03 0.47 -0.75 4.62 4.34 1dxhA1 PHE 204 HB2 -0.06 0.06 -0.02 -0.04 3.15 3.10 1dxhA1 PHE 204 HB3 -0.03 0.03 -0.18 -0.04 3.06 2.84 1dxhA1 PHE 204 HD2 -0.07 -0.04 -0.01 -0.04 7.28 7.12 1dxhA1 PHE 204 HE2 -0.08 -0.07 -0.04 -0.04 7.38 7.14 1dxhA1 PHE 204 HZ -0.09 -0.06 0.02 -0.04 7.32 7.15 1dxhA1 ALA 205 H 0.05 0.44 -0.23 -0.55 8.40 8.12 1dxhA1 ALA 205 HA 0.05 0.13 0.65 -0.75 4.34 4.41 1dxhA1 ALA 205 HB3 0.00 0.03 0.06 -0.04 1.41 1.47 1dxhA1 GLU 206 H -0.00 0.49 -0.19 -0.55 8.60 8.35 1dxhA1 GLU 206 HA -0.00 0.08 0.45 -0.75 4.29 4.06 1dxhA1 GLU 206 HB2 -0.01 -0.06 0.12 -0.04 2.09 2.10 1dxhA1 GLU 206 HB3 -0.02 -0.01 0.12 -0.04 1.99 2.04 1dxhA1 GLU 206 HG2 -0.04 0.14 0.24 -0.04 2.34 2.65 1dxhA1 GLU 206 HG3 -0.02 0.01 -0.02 -0.04 2.34 2.27 1dxhA1 GLU 207 H 0.04 0.20 -0.50 -0.55 8.60 7.79 1dxhA1 GLU 207 HA 0.02 0.09 0.64 -0.75 4.29 4.28 1dxhA1 GLU 207 HB2 0.04 -0.04 0.10 -0.04 2.09 2.15 1dxhA1 GLU 207 HB3 0.09 0.10 0.18 -0.04 1.99 2.32 1dxhA1 GLU 207 HG2 0.07 -0.08 0.04 -0.04 2.34 2.32 1dxhA1 GLU 207 HG3 0.04 0.04 -0.09 -0.04 2.34 2.29 1dxhA1 SER 208 H 0.04 0.27 -0.12 -0.55 8.46 8.11 1dxhA1 SER 208 HA 0.01 0.16 0.94 -0.75 4.49 4.85 1dxhA1 SER 208 HB2 0.02 -0.05 -0.07 -0.04 3.95 3.81 1dxhA1 SER 208 HB3 0.03 -0.01 0.01 -0.04 3.93 3.93 1dxhA1 GLY 209 H 0.01 0.43 0.04 -0.55 8.43 8.36 1dxhA1 GLY 209 HA2 0.00 -0.02 0.29 -0.51 4.01 3.78 1dxhA1 GLY 209 HA3 -0.00 0.10 0.67 -0.51 4.01 4.26 1dxhA1 ALA 210 H 0.02 0.15 0.09 -0.55 8.40 8.11 1dxhA1 ALA 210 HA 0.01 0.24 0.34 -0.75 4.34 4.18 1dxhA1 ALA 210 HB3 0.01 -0.02 0.06 -0.04 1.41 1.42 1dxhA1 LYS 211 H -0.02 0.40 0.05 -0.55 8.42 8.30 1dxhA1 LYS 211 HA -0.03 0.09 0.75 -0.75 4.32 4.38 1dxhA1 LYS 211 HB2 -0.04 -0.02 -0.05 -0.04 1.87 1.72 1dxhA1 LYS 211 HB3 -0.02 0.04 -0.01 -0.04 1.79 1.76 1dxhA1 LYS 211 HG2 -0.03 -0.08 0.15 -0.04 1.46 1.45 1dxhA1 LYS 211 HG3 -0.02 0.00 -0.01 -0.04 1.46 1.38 1dxhA1 LYS 211 HD2 -0.00 0.00 -0.15 -0.04 1.69 1.50 1dxhA1 LYS 211 HD3 0.00 -0.07 -0.20 -0.04 1.68 1.37 1dxhA1 LYS 211 HE2 0.03 0.14 -0.02 -0.04 2.99 3.09 1dxhA1 LYS 211 HE3 0.01 -0.01 -0.08 -0.04 2.99 2.87 1dxhA1 LEU 212 H -0.05 0.17 0.08 -0.55 8.37 8.02 1dxhA1 LEU 212 HA -0.10 0.35 1.01 -0.75 4.35 4.84 1dxhA1 LEU 212 HB2 -0.08 -0.06 0.10 -0.04 1.64 1.56 1dxhA1 LEU 212 HB3 -0.10 -0.02 -0.02 -0.04 1.64 1.46 1dxhA1 LEU 212 HG -0.04 -0.00 -0.11 -0.04 1.64 1.44 1dxhA1 LEU 212 HD13 -0.05 0.01 -0.22 -0.04 0.93 0.62 1dxhA1 LEU 212 HD23 -0.05 0.02 -0.12 -0.04 0.89 0.70 1dxhA1 THR 213 H -0.13 0.80 0.34 -0.55 8.28 8.74 1dxhA1 THR 213 HA -0.11 0.18 1.11 -0.75 4.39 4.82 1dxhA1 THR 213 HB -0.09 0.01 0.12 -0.04 4.32 4.32 1dxhA1 THR 213 HG23 -0.06 -0.02 -0.22 -0.04 1.22 0.88 1dxhA1 LEU 214 H -0.24 0.18 0.16 -0.55 8.37 7.93 1dxhA1 LEU 214 HA -0.48 0.22 1.05 -0.75 4.35 4.38 1dxhA1 LEU 214 HB2 -0.66 -0.03 0.12 -0.04 1.64 1.03 1dxhA1 LEU 214 HB3 -2.00 0.00 0.05 -0.04 1.64 -0.35 1dxhA1 LEU 214 HG -0.43 0.04 -0.09 -0.04 1.64 1.12 1dxhA1 LEU 214 HD13 -0.25 -0.01 -0.08 -0.04 0.93 0.55 1dxhA1 LEU 214 HD23 -0.86 0.00 -0.00 -0.04 0.89 -0.00 1dxhA1 THR 215 H -0.30 0.77 0.41 -0.55 8.28 8.61 1dxhA1 THR 215 HA 0.28 0.05 0.48 -0.75 4.39 4.45 1dxhA1 THR 215 HB 0.03 0.19 -0.05 -0.04 4.32 4.45 1dxhA1 THR 215 HG23 0.02 0.02 -0.28 -0.04 1.22 0.94 1dxhA1 GLU 216 H 0.29 0.12 0.20 -0.55 8.60 8.67 1dxhA1 GLU 216 HA 0.37 0.38 0.95 -0.75 4.29 5.23 1dxhA1 GLU 216 HB2 0.15 -0.01 0.09 -0.04 2.09 2.28 1dxhA1 GLU 216 HB3 0.20 -0.01 0.15 -0.04 1.99 2.28 1dxhA1 GLU 216 HG2 -0.02 0.20 0.11 -0.04 2.34 2.59 1dxhA1 GLU 216 HG3 0.23 -0.03 -0.02 -0.04 2.34 2.48 1dxhA1 ASP 217 H 0.16 0.03 -0.02 -0.55 8.40 8.03 1dxhA1 ASP 217 HA 0.08 0.26 0.81 -0.75 4.63 5.03 1dxhA1 ASP 217 HB2 0.06 0.04 0.05 -0.04 2.71 2.83 1dxhA1 ASP 217 HB3 0.07 0.01 0.15 -0.04 2.70 2.90 1dxhA1 PRO 218 HA 0.12 0.07 0.27 -0.51 4.44 4.39 1dxhA1 PRO 218 HB2 0.04 0.07 -0.05 -0.04 2.28 2.31 1dxhA1 PRO 218 HB3 0.17 0.06 0.03 -0.04 2.02 2.24 1dxhA1 PRO 218 HG2 -0.05 -0.12 0.11 -0.04 2.03 1.93 1dxhA1 PRO 218 HG3 -0.22 0.27 0.02 -0.04 2.03 2.06 1dxhA1 PRO 218 HD2 -0.04 0.05 0.27 -0.04 3.68 3.92 1dxhA1 PRO 218 HD3 0.05 0.31 0.10 -0.04 3.65 4.06 1dxhA1 LYS 219 H 0.01 0.14 -0.07 -0.55 8.42 7.94 1dxhA1 LYS 219 HA 0.02 0.14 0.35 -0.75 4.32 4.07 1dxhA1 LYS 219 HB2 0.00 -0.07 0.05 -0.04 1.87 1.82 1dxhA1 LYS 219 HB3 0.01 0.09 -0.03 -0.04 1.79 1.81 1dxhA1 LYS 219 HG2 0.01 0.05 -0.01 -0.04 1.46 1.47 1dxhA1 LYS 219 HG3 -0.01 -0.03 -0.00 -0.04 1.46 1.38 1dxhA1 LYS 219 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.61 1dxhA1 LYS 219 HD3 0.00 0.06 -0.01 -0.04 1.68 1.69 1dxhA1 LYS 219 HE2 0.00 0.02 -0.08 -0.04 2.99 2.89 1dxhA1 LYS 219 HE3 -0.01 -0.03 -0.05 -0.04 2.99 2.87 1dxhA1 GLU 220 H 0.03 0.02 -0.47 -0.55 8.60 7.63 1dxhA1 GLU 220 HA 0.02 0.12 0.39 -0.75 4.29 4.06 1dxhA1 GLU 220 HB2 0.03 -0.08 0.02 -0.04 2.09 2.02 1dxhA1 GLU 220 HB3 0.04 0.12 0.07 -0.04 1.99 2.18 1dxhA1 GLU 220 HG2 0.01 0.09 -0.20 -0.04 2.34 2.20 1dxhA1 GLU 220 HG3 0.02 -0.01 -0.01 -0.04 2.34 2.30 1dxhA1 ALA 221 H 0.04 0.35 -0.09 -0.55 8.40 8.16 1dxhA1 ALA 221 HA 0.01 0.06 0.30 -0.75 4.34 3.95 1dxhA1 ALA 221 HB3 0.04 -0.02 -0.13 -0.04 1.41 1.26 1dxhA1 VAL 222 H 0.03 0.33 -0.45 -0.55 8.24 7.61 1dxhA1 VAL 222 HA 0.04 0.12 0.52 -0.75 4.13 4.05 1dxhA1 VAL 222 HB 0.02 0.05 -0.12 -0.04 2.12 2.04 1dxhA1 VAL 222 HG13 0.04 -0.03 -0.05 -0.04 0.97 0.89 1dxhA1 VAL 222 HG23 0.06 0.13 -0.10 -0.04 0.95 0.99 1dxhA1 LYS 223 H 0.01 0.25 -0.40 -0.55 8.42 7.73 1dxhA1 LYS 223 HA 0.01 0.12 0.50 -0.75 4.32 4.20 1dxhA1 LYS 223 HB2 0.01 0.07 0.18 -0.04 1.87 2.09 1dxhA1 LYS 223 HB3 0.00 -0.04 0.07 -0.04 1.79 1.78 1dxhA1 LYS 223 HG2 0.01 -0.12 0.00 -0.04 1.46 1.30 1dxhA1 LYS 223 HG3 0.00 0.00 -0.03 -0.04 1.46 1.40 1dxhA1 LYS 223 HD2 0.01 -0.14 -0.02 -0.04 1.69 1.50 1dxhA1 LYS 223 HD3 0.01 0.29 0.08 -0.04 1.68 2.02 1dxhA1 LYS 223 HE2 0.01 0.12 0.06 -0.04 2.99 3.14 1dxhA1 LYS 223 HE3 0.01 -0.21 -0.04 -0.04 2.99 2.71 1dxhA1 GLY 224 H -0.00 0.71 0.39 -0.55 8.43 8.98 1dxhA1 GLY 224 HA2 -0.01 0.05 0.34 -0.51 4.01 3.88 1dxhA1 GLY 224 HA3 -0.00 -0.06 0.39 -0.51 4.01 3.82 1dxhA1 VAL 225 H -0.00 0.28 -0.28 -0.55 8.24 7.69 1dxhA1 VAL 225 HA 0.00 0.04 0.43 -0.75 4.13 3.84 1dxhA1 VAL 225 HB 0.02 0.16 -0.23 -0.04 2.12 2.03 1dxhA1 VAL 225 HG13 0.05 -0.06 -0.25 -0.04 0.97 0.67 1dxhA1 VAL 225 HG23 0.04 -0.02 -0.33 -0.04 0.95 0.61 1dxhA1 ASP 226 H -0.01 0.38 0.21 -0.55 8.40 8.43 1dxhA1 ASP 226 HA -0.26 0.11 0.82 -0.75 4.63 4.55 1dxhA1 ASP 226 HB2 -0.15 0.16 0.24 -0.04 2.71 2.92 1dxhA1 ASP 226 HB3 -0.77 0.01 0.08 -0.04 2.70 1.98 1dxhA1 PHE 227 H 0.10 0.23 0.23 -0.55 8.34 8.35 1dxhA1 PHE 227 HA 0.07 0.29 0.90 -0.75 4.62 5.12 1dxhA1 PHE 227 HB2 0.24 -0.06 0.07 -0.04 3.15 3.36 1dxhA1 PHE 227 HB3 0.08 -0.05 -0.08 -0.04 3.06 2.97 1dxhA1 PHE 227 HD2 0.03 -0.03 -0.06 -0.04 7.28 7.18 1dxhA1 PHE 227 HE2 0.03 0.02 -0.04 -0.04 7.38 7.34 1dxhA1 PHE 227 HZ 0.07 0.29 -0.16 -0.04 7.32 7.48 1dxhA1 VAL 228 H 0.20 0.74 0.37 -0.55 8.24 8.99 1dxhA1 VAL 228 HA 0.25 0.19 1.05 -0.75 4.13 4.87 1dxhA1 VAL 228 HB 0.27 -0.10 0.13 -0.04 2.12 2.38 1dxhA1 VAL 228 HG13 0.19 -0.01 -0.11 -0.04 0.97 0.99 1dxhA1 VAL 228 HG23 0.06 0.03 -0.16 -0.04 0.95 0.85 1dxhA1 HIS 229 H 0.37 0.91 0.47 -0.55 8.41 9.63 1dxhA1 HIS 229 HA -0.07 0.30 1.14 -0.75 4.63 5.24 1dxhA1 HIS 229 HB2 0.29 0.04 0.07 -0.04 3.26 3.62 1dxhA1 HIS 229 HB3 0.17 -0.06 0.00 -0.04 3.20 3.27 1dxhA1 HIS 229 HD2 -0.09 -0.07 -0.14 -0.04 6.97 6.63 1dxhA1 HIS 229 HE1 -0.23 0.07 -0.18 -0.04 7.75 7.37 1dxhA1 THR 230 H 0.03 0.41 0.39 -0.55 8.28 8.56 1dxhA1 THR 230 HA -0.14 0.24 0.55 -0.75 4.39 4.28 1dxhA1 THR 230 HB 0.20 0.14 0.04 -0.04 4.32 4.65 1dxhA1 THR 230 HG23 0.50 -0.01 -0.15 -0.04 1.22 1.52 1dxhA1 ASP 231 H 0.06 0.43 0.26 -0.55 8.40 8.61 1dxhA1 ASP 231 HA -0.66 -0.04 0.48 -0.75 4.63 3.66 1dxhA1 ASP 231 HB2 0.16 0.11 -0.29 -0.04 2.71 2.66 1dxhA1 ASP 231 HB3 0.24 0.07 -0.12 -0.04 2.70 2.84 1dxhA1 VAL 232 H 0.11 0.17 0.14 -0.55 8.24 8.10 1dxhA1 VAL 232 HA -0.21 -0.08 0.56 -0.75 4.13 3.64 1dxhA1 VAL 232 HB 0.13 0.07 0.15 -0.04 2.12 2.43 1dxhA1 VAL 232 HG13 -0.07 0.01 -0.07 -0.04 0.97 0.81 1dxhA1 VAL 232 HG23 0.36 -0.02 0.11 -0.04 0.95 1.36 1dxhA1 TRP 233 H -0.71 0.01 0.30 -0.55 7.97 7.02 1dxhA1 TRP 233 HA -0.03 0.24 0.91 -0.75 4.62 4.98 1dxhA1 TRP 233 HB2 -0.07 0.01 0.04 -0.04 3.23 3.16 1dxhA1 TRP 233 HB3 -0.02 -0.10 0.15 -0.04 3.23 3.22 1dxhA1 TRP 233 HD1 -0.02 0.06 0.16 -0.04 7.22 7.37 1dxhA1 TRP 233 HE1 0.04 0.12 -0.02 -0.04 10.20 10.30 1dxhA1 TRP 233 HE3 -0.15 -0.04 -0.24 -0.04 7.59 7.13 1dxhA1 TRP 233 HZ2 0.03 0.15 -0.14 -0.04 7.44 7.45 1dxhA1 TRP 233 HZ3 -0.10 -0.06 -0.10 -0.04 7.13 6.83 1dxhA1 TRP 233 HH2 -0.01 0.07 -0.13 -0.04 7.19 7.07 1dxhA1 VAL 234 H -0.39 -0.10 0.11 -0.55 8.24 7.30 1dxhA1 VAL 234 HA -0.35 0.04 0.31 -0.75 4.13 3.38 1dxhA1 VAL 234 HB -0.63 -0.08 0.13 -0.04 2.12 1.49 1dxhA1 VAL 234 HG13 -0.95 0.01 -0.20 -0.04 0.97 -0.22 1dxhA1 VAL 234 HG23 -0.62 0.03 -0.03 -0.04 0.95 0.29 1dxhA1 SER 235 H -0.86 0.12 0.13 -0.55 8.46 7.31 1dxhA1 SER 235 HA -0.22 0.13 0.72 -0.75 4.49 4.37 1dxhA1 SER 235 HB2 -0.16 0.11 0.11 -0.04 3.95 3.97 1dxhA1 SER 235 HB3 -0.33 0.03 0.18 -0.04 3.93 3.77 1dxhA1 MET 236 H -0.07 0.24 0.17 -0.55 8.47 8.26 1dxhA1 MET 236 HA 0.31 0.09 0.25 -0.75 4.52 4.41 1dxhA1 MET 236 HB2 0.08 -0.01 0.09 -0.04 2.15 2.27 1dxhA1 MET 236 HB3 0.14 0.02 0.03 -0.04 2.03 2.18 1dxhA1 MET 236 HG2 0.01 0.07 -0.02 -0.04 2.63 2.65 1dxhA1 MET 236 HG3 0.17 -0.00 0.00 -0.04 2.56 2.69 1dxhA1 MET 236 HE3 0.22 -0.00 0.01 -0.04 2.10 2.28 1dxhA1 GLY 237 H 0.07 -0.06 -0.34 -0.55 8.43 7.56 1dxhA1 GLY 237 HA2 0.10 0.09 0.42 -0.51 4.01 4.11 1dxhA1 GLY 237 HA3 0.08 -0.03 0.23 -0.51 4.01 3.77 1dxhA1 GLU 238 H 0.19 -0.03 -0.17 -0.55 8.60 8.04 1dxhA1 GLU 238 HA 0.17 0.10 0.49 -0.75 4.29 4.30 1dxhA1 GLU 238 HB2 0.16 -0.08 0.07 -0.04 2.09 2.20 1dxhA1 GLU 238 HB3 0.45 0.02 0.02 -0.04 1.99 2.44 1dxhA1 GLU 238 HG2 0.33 0.06 -0.07 -0.04 2.34 2.61 1dxhA1 GLU 238 HG3 0.17 -0.00 0.07 -0.04 2.34 2.53 1dxhA1 PRO 239 HA -0.05 0.11 0.51 -0.51 4.44 4.50 1dxhA1 PRO 239 HB2 -0.05 -0.12 0.08 -0.04 2.28 2.16 1dxhA1 PRO 239 HB3 -0.06 0.05 0.12 -0.04 2.02 2.08 1dxhA1 PRO 239 HG2 0.02 0.05 0.10 -0.04 2.03 2.16 1dxhA1 PRO 239 HG3 0.03 0.13 0.10 -0.04 2.03 2.24 1dxhA1 PRO 239 HD2 0.09 0.04 0.22 -0.04 3.68 3.98 1dxhA1 PRO 239 HD3 0.10 0.23 0.27 -0.04 3.65 4.20 1dxhA1 VAL 240 H -0.47 0.19 0.15 -0.55 8.24 7.56 1dxhA1 VAL 240 HA -2.81 0.08 0.26 -0.75 4.13 0.91 1dxhA1 VAL 240 HB -0.42 0.01 0.03 -0.04 2.12 1.70 1dxhA1 VAL 240 HG13 -0.43 0.01 -0.12 -0.04 0.97 0.39 1dxhA1 VAL 240 HG23 -0.64 0.01 0.05 -0.04 0.95 0.33 1dxhA1 GLU 241 H -0.27 0.03 -0.48 -0.55 8.60 7.34 1dxhA1 GLU 241 HA -0.10 0.10 0.37 -0.75 4.29 3.91 1dxhA1 GLU 241 HB2 -0.05 0.03 -0.06 -0.04 2.09 1.96 1dxhA1 GLU 241 HB3 -0.06 0.05 0.06 -0.04 1.99 2.00 1dxhA1 GLU 241 HG2 -0.09 0.07 0.01 -0.04 2.34 2.29 1dxhA1 GLU 241 HG3 -0.15 -0.08 0.01 -0.04 2.34 2.07 1dxhA1 ALA 242 H -0.07 0.58 -0.19 -0.55 8.40 8.17 1dxhA1 ALA 242 HA 0.11 0.17 0.81 -0.75 4.34 4.68 1dxhA1 ALA 242 HB3 0.12 0.01 0.12 -0.04 1.41 1.62 1dxhA1 TRP 243 H 0.22 0.41 -0.43 -0.55 7.97 7.62 1dxhA1 TRP 243 HA 0.02 0.11 0.61 -0.75 4.62 4.60 1dxhA1 TRP 243 HB2 -0.05 0.19 0.02 -0.04 3.23 3.35 1dxhA1 TRP 243 HB3 -0.09 -0.13 0.03 -0.04 3.23 3.00 1dxhA1 TRP 243 HD1 0.03 -0.09 -0.52 -0.04 7.22 6.60 1dxhA1 TRP 243 HE1 0.02 0.43 -0.35 -0.04 10.20 10.26 1dxhA1 TRP 243 HE3 -0.11 0.01 -0.05 -0.04 7.59 7.41 1dxhA1 TRP 243 HZ2 -0.03 0.17 -0.17 -0.04 7.44 7.38 1dxhA1 TRP 243 HZ3 -0.20 -0.04 -0.08 -0.04 7.13 6.78 1dxhA1 TRP 243 HH2 -0.17 -0.06 -0.15 -0.04 7.19 6.78 1dxhA1 GLY 244 H 0.29 0.27 -0.16 -0.55 8.43 8.29 1dxhA1 GLY 244 HA2 0.13 0.07 0.32 -0.51 4.01 4.02 1dxhA1 GLY 244 HA3 0.20 0.13 0.28 -0.51 4.01 4.11 1dxhA1 GLU 245 H 0.10 0.16 -0.27 -0.55 8.60 8.04 1dxhA1 GLU 245 HA 0.03 0.14 0.61 -0.75 4.29 4.31 1dxhA1 GLU 245 HB2 0.01 0.03 0.05 -0.04 2.09 2.14 1dxhA1 GLU 245 HB3 0.04 0.04 0.07 -0.04 1.99 2.10 1dxhA1 GLU 245 HG2 0.02 0.01 -0.08 -0.04 2.34 2.25 1dxhA1 GLU 245 HG3 0.03 0.05 0.01 -0.04 2.34 2.39 1dxhA1 ARG 246 H 0.04 0.19 0.02 -0.55 8.46 8.16 1dxhA1 ARG 246 HA -0.06 0.06 0.42 -0.75 4.34 4.01 1dxhA1 ARG 246 HB2 -0.02 0.02 0.14 -0.04 1.90 2.00 1dxhA1 ARG 246 HB3 -0.03 0.04 0.09 -0.04 1.80 1.87 1dxhA1 ARG 246 HG2 -0.02 -0.03 -0.14 -0.04 1.67 1.45 1dxhA1 ARG 246 HG3 -0.08 0.00 0.06 -0.04 1.67 1.61 1dxhA1 ARG 246 HD2 -0.06 0.00 0.04 -0.04 3.22 3.16 1dxhA1 ARG 246 HD3 -0.12 -0.08 0.02 -0.04 3.22 3.00 1dxhA1 ILE 247 H 0.02 0.50 -0.29 -0.55 8.25 7.94 1dxhA1 ILE 247 HA 0.16 0.00 0.38 -0.75 4.18 3.97 1dxhA1 ILE 247 HB -0.08 0.12 -0.01 -0.04 1.89 1.88 1dxhA1 ILE 247 HG12 0.18 -0.06 -0.06 -0.04 1.49 1.51 1dxhA1 ILE 247 HG13 0.06 0.04 -0.07 -0.04 1.21 1.20 1dxhA1 ILE 247 HG23 0.03 0.01 -0.16 -0.04 0.93 0.77 1dxhA1 ILE 247 HD13 -0.52 -0.01 -0.14 -0.04 0.88 0.17 1dxhA1 LYS 248 H -0.00 0.37 -0.16 -0.55 8.42 8.07 1dxhA1 LYS 248 HA -0.00 0.01 0.37 -0.75 4.32 3.94 1dxhA1 LYS 248 HB2 0.02 0.24 0.31 -0.04 1.87 2.40 1dxhA1 LYS 248 HB3 -0.01 0.07 0.23 -0.04 1.79 2.04 1dxhA1 LYS 248 HG2 -0.01 -0.00 0.01 -0.04 1.46 1.42 1dxhA1 LYS 248 HG3 0.02 -0.02 0.07 -0.04 1.46 1.49 1dxhA1 LYS 248 HD2 0.02 -0.02 0.02 -0.04 1.69 1.68 1dxhA1 LYS 248 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 1dxhA1 LYS 248 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 1dxhA1 LYS 248 HE3 0.00 0.00 0.00 -0.04 2.99 2.96 1dxhA1 GLU 249 H -0.06 0.58 -0.15 -0.55 8.60 8.42 1dxhA1 GLU 249 HA -0.06 0.04 0.39 -0.75 4.29 3.92 1dxhA1 GLU 249 HB2 -0.06 -0.03 0.08 -0.04 2.09 2.05 1dxhA1 GLU 249 HB3 -0.10 0.02 0.14 -0.04 1.99 2.01 1dxhA1 GLU 249 HG2 -0.10 0.04 -0.26 -0.04 2.34 1.97 1dxhA1 GLU 249 HG3 -0.06 -0.05 0.04 -0.04 2.34 2.23 1dxhA1 LEU 250 H -0.31 0.46 -0.14 -0.55 8.37 7.83 1dxhA1 LEU 250 HA -0.23 0.14 0.82 -0.75 4.35 4.33 1dxhA1 LEU 250 HB2 -0.80 0.30 0.15 -0.04 1.64 1.25 1dxhA1 LEU 250 HB3 -2.79 -0.07 -0.03 -0.04 1.64 -1.29 1dxhA1 LEU 250 HG -1.57 -0.09 0.02 -0.04 1.64 -0.05 1dxhA1 LEU 250 HD13 -0.41 0.01 -0.05 -0.04 0.93 0.43 1dxhA1 LEU 250 HD23 -0.26 -0.03 -0.02 -0.04 0.89 0.54 1dxhA1 LEU 251 H -0.22 0.55 -0.10 -0.55 8.37 8.06 1dxhA1 LEU 251 HA 0.12 -0.02 0.38 -0.75 4.35 4.08 1dxhA1 LEU 251 HB2 0.03 0.38 0.14 -0.04 1.64 2.15 1dxhA1 LEU 251 HB3 -0.01 0.04 0.02 -0.04 1.64 1.65 1dxhA1 LEU 251 HG 0.08 -0.03 -0.06 -0.04 1.64 1.59 1dxhA1 LEU 251 HD13 0.33 -0.03 0.05 -0.04 0.93 1.24 1dxhA1 LEU 251 HD23 0.10 -0.03 -0.08 -0.04 0.89 0.83 1dxhA1 PRO 252 HA -0.13 0.06 0.48 -0.51 4.44 4.34 1dxhA1 PRO 252 HB2 -0.51 0.00 0.01 -0.04 2.28 1.74 1dxhA1 PRO 252 HB3 -0.22 -0.01 0.09 -0.04 2.02 1.84 1dxhA1 PRO 252 HG2 -0.78 0.04 -0.06 -0.04 2.03 1.19 1dxhA1 PRO 252 HG3 -0.27 0.04 0.03 -0.04 2.03 1.79 1dxhA1 PRO 252 HD2 -0.15 0.00 -0.50 -0.04 3.68 2.99 1dxhA1 PRO 252 HD3 -0.12 0.17 0.04 -0.04 3.65 3.69 1dxhA1 TYR 253 H -0.10 0.37 -0.48 -0.55 8.29 7.53 1dxhA1 TYR 253 HA -0.01 0.10 0.62 -0.75 4.56 4.52 1dxhA1 TYR 253 HB2 -0.24 0.11 0.11 -0.04 3.06 2.99 1dxhA1 TYR 253 HB3 -0.07 -0.09 0.16 -0.04 2.98 2.94 1dxhA1 TYR 253 HD2 -0.14 0.00 -0.02 -0.04 7.15 6.95 1dxhA1 TYR 253 HE2 -0.04 0.15 -0.05 -0.04 6.85 6.87 1dxhA1 GLN 254 H 0.12 0.34 -0.40 -0.55 8.47 7.98 1dxhA1 GLN 254 HA 0.39 0.01 0.42 -0.75 4.36 4.42 1dxhA1 GLN 254 HB2 0.38 0.01 0.13 -0.04 2.15 2.63 1dxhA1 GLN 254 HB3 0.15 0.02 0.04 -0.04 2.02 2.19 1dxhA1 GLN 254 HG2 0.12 -0.07 -0.66 -0.04 2.40 1.74 1dxhA1 GLN 254 HG3 0.19 0.17 -0.28 -0.04 2.39 2.43 1dxhA1 GLN 254 HE21 0.09 -0.06 -0.16 -0.04 6.97 6.80 1dxhA1 GLN 254 HE22 0.12 0.41 -0.12 -0.04 7.69 8.06 1dxhA1 VAL 255 H 0.16 0.83 0.30 -0.55 8.24 8.98 1dxhA1 VAL 255 HA 0.05 0.11 0.72 -0.75 4.13 4.26 1dxhA1 VAL 255 HB -0.06 -0.11 0.23 -0.04 2.12 2.14 1dxhA1 VAL 255 HG13 -0.09 -0.01 -0.16 -0.04 0.97 0.67 1dxhA1 VAL 255 HG23 0.23 0.04 -0.04 -0.04 0.95 1.14 1dxhA1 ASN 256 H 0.00 0.17 0.16 -0.55 8.53 8.31 1dxhA1 ASN 256 HA -0.02 0.10 0.86 -0.75 4.76 4.94 1dxhA1 ASN 256 HB2 0.02 -0.16 0.15 -0.04 2.88 2.86 1dxhA1 ASN 256 HB3 0.03 0.14 -0.14 -0.04 2.79 2.78 1dxhA1 ASN 256 HD21 0.03 0.14 -0.06 -0.04 7.03 7.09 1dxhA1 ASN 256 HD22 0.05 0.03 -0.29 -0.04 7.74 7.48 1dxhA1 MET 257 H 0.02 0.18 0.13 -0.55 8.47 8.26 1dxhA1 MET 257 HA 0.06 0.16 0.38 -0.75 4.52 4.36 1dxhA1 MET 257 HB2 0.06 -0.03 0.09 -0.04 2.15 2.23 1dxhA1 MET 257 HB3 0.05 0.02 0.04 -0.04 2.03 2.09 1dxhA1 MET 257 HG2 0.08 0.05 -0.03 -0.04 2.63 2.68 1dxhA1 MET 257 HG3 0.10 0.03 -0.07 -0.04 2.56 2.58 1dxhA1 MET 257 HE3 0.07 0.02 -0.08 -0.04 2.10 2.07 1dxhA1 GLU 258 H 0.02 0.05 -0.17 -0.55 8.60 7.96 1dxhA1 GLU 258 HA 0.02 0.13 0.40 -0.75 4.29 4.09 1dxhA1 GLU 258 HB2 0.01 -0.06 0.08 -0.04 2.09 2.08 1dxhA1 GLU 258 HB3 0.01 0.10 -0.08 -0.04 1.99 1.97 1dxhA1 GLU 258 HG2 0.02 0.01 0.02 -0.04 2.34 2.34 1dxhA1 GLU 258 HG3 0.01 0.02 0.00 -0.04 2.34 2.33 1dxhA1 ILE 259 H 0.00 0.02 -0.21 -0.55 8.25 7.51 1dxhA1 ILE 259 HA 0.00 0.09 0.38 -0.75 4.18 3.90 1dxhA1 ILE 259 HB 0.00 -0.12 0.14 -0.04 1.89 1.86 1dxhA1 ILE 259 HG12 0.01 -0.14 0.02 -0.04 1.49 1.34 1dxhA1 ILE 259 HG13 0.03 0.28 -0.00 -0.04 1.21 1.48 1dxhA1 ILE 259 HG23 0.03 0.04 -0.22 -0.04 0.93 0.74 1dxhA1 ILE 259 HD13 0.01 0.01 -0.12 -0.04 0.88 0.75 1dxhA1 MET 260 H -0.06 0.28 -0.30 -0.55 8.47 7.85 1dxhA1 MET 260 HA -0.17 0.08 0.25 -0.75 4.52 3.93 1dxhA1 MET 260 HB2 -0.12 -0.01 0.12 -0.04 2.15 2.10 1dxhA1 MET 260 HB3 -0.71 0.07 -0.05 -0.04 2.03 1.29 1dxhA1 MET 260 HG2 -0.21 0.09 -0.11 -0.04 2.63 2.37 1dxhA1 MET 260 HG3 -0.57 -0.06 -0.12 -0.04 2.56 1.76 1dxhA1 MET 260 HE3 -0.85 0.01 -0.25 -0.04 2.10 0.97 1dxhA1 LYS 261 H 0.01 0.38 -0.28 -0.55 8.42 7.97 1dxhA1 LYS 261 HA 0.05 0.07 0.45 -0.75 4.32 4.15 1dxhA1 LYS 261 HB2 0.03 0.05 0.20 -0.04 1.87 2.10 1dxhA1 LYS 261 HB3 0.03 -0.05 0.03 -0.04 1.79 1.76 1dxhA1 LYS 261 HG2 0.08 -0.00 -0.00 -0.04 1.46 1.50 1dxhA1 LYS 261 HG3 0.08 0.19 0.04 -0.04 1.46 1.73 1dxhA1 LYS 261 HD2 0.04 -0.07 -0.06 -0.04 1.69 1.56 1dxhA1 LYS 261 HD3 0.04 0.00 -0.02 -0.04 1.68 1.66 1dxhA1 LYS 261 HE2 0.06 0.04 -0.04 -0.04 2.99 3.00 1dxhA1 LYS 261 HE3 0.06 -0.08 -0.09 -0.04 2.99 2.84 1dxhA1 ALA 262 H 0.00 0.58 -0.08 -0.55 8.40 8.36 1dxhA1 ALA 262 HA 0.01 -0.03 0.25 -0.75 4.34 3.82 1dxhA1 ALA 262 HB3 0.01 -0.01 0.09 -0.04 1.41 1.45 1dxhA1 THR 263 H -0.01 0.28 -0.84 -0.55 8.28 7.17 1dxhA1 THR 263 HA 0.00 0.29 0.48 -0.75 4.39 4.41 1dxhA1 THR 263 HB -0.01 0.02 0.14 -0.04 4.32 4.42 1dxhA1 THR 263 HG23 -0.02 0.03 -0.01 -0.04 1.22 1.18 1dxhA1 GLY 264 H 0.01 0.64 -0.01 -0.55 8.43 8.52 1dxhA1 GLY 264 HA2 0.01 -0.00 0.30 -0.51 4.01 3.81 1dxhA1 GLY 264 HA3 0.01 0.02 0.42 -0.51 4.01 3.94 1dxhA1 ASN 265 H 0.01 0.21 -0.22 -0.55 8.53 7.98 1dxhA1 ASN 265 HA 0.00 0.18 0.87 -0.75 4.76 5.06 1dxhA1 ASN 265 HB2 -0.02 0.12 -0.14 -0.04 2.88 2.81 1dxhA1 ASN 265 HB3 -0.02 0.07 0.06 -0.04 2.79 2.86 1dxhA1 ASN 265 HD21 -0.09 -0.00 -0.08 -0.04 7.03 6.82 1dxhA1 ASN 265 HD22 -0.08 0.37 -0.00 -0.04 7.74 7.98 1dxhA1 PRO 266 HA 0.09 0.13 0.60 -0.51 4.44 4.75 1dxhA1 PRO 266 HB2 0.02 0.03 0.06 -0.04 2.28 2.36 1dxhA1 PRO 266 HB3 0.03 -0.01 0.08 -0.04 2.02 2.08 1dxhA1 PRO 266 HG2 0.01 0.05 0.03 -0.04 2.03 2.08 1dxhA1 PRO 266 HG3 0.01 0.02 0.06 -0.04 2.03 2.08 1dxhA1 PRO 266 HD2 0.01 0.13 0.26 -0.04 3.68 4.04 1dxhA1 PRO 266 HD3 0.02 0.16 0.06 -0.04 3.65 3.85 1dxhA1 ARG 267 H 0.01 0.02 -0.21 -0.55 8.46 7.72 1dxhA1 ARG 267 HA 0.03 0.15 0.68 -0.75 4.34 4.45 1dxhA1 ARG 267 HB2 -0.03 -0.00 0.02 -0.04 1.90 1.85 1dxhA1 ARG 267 HB3 -0.02 0.06 0.07 -0.04 1.80 1.87 1dxhA1 ARG 267 HG2 0.01 -0.09 -0.08 -0.04 1.67 1.47 1dxhA1 ARG 267 HG3 -0.01 -0.01 0.02 -0.04 1.67 1.63 1dxhA1 ARG 267 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.13 1dxhA1 ARG 267 HD3 0.01 0.03 0.02 -0.04 3.22 3.24 1dxhA1 ALA 268 H -0.00 -0.01 -0.26 -0.55 8.40 7.58 1dxhA1 ALA 268 HA -0.20 0.26 0.48 -0.75 4.34 4.12 1dxhA1 ALA 268 HB3 -0.06 0.01 0.01 -0.04 1.41 1.33 1dxhA1 LYS 269 H -0.14 0.47 0.42 -0.55 8.42 8.61 1dxhA1 LYS 269 HA 0.16 0.20 1.04 -0.75 4.32 4.96 1dxhA1 LYS 269 HB2 0.49 -0.04 0.16 -0.04 1.87 2.44 1dxhA1 LYS 269 HB3 0.15 -0.04 0.19 -0.04 1.79 2.06 1dxhA1 LYS 269 HG2 0.10 0.22 -0.06 -0.04 1.46 1.67 1dxhA1 LYS 269 HG3 0.19 -0.08 0.07 -0.04 1.46 1.60 1dxhA1 LYS 269 HD2 0.10 -0.02 0.12 -0.04 1.69 1.85 1dxhA1 LYS 269 HD3 0.18 0.09 0.24 -0.04 1.68 2.14 1dxhA1 LYS 269 HE2 0.09 0.18 0.00 -0.04 2.99 3.23 1dxhA1 LYS 269 HE3 0.11 -0.10 0.05 -0.04 2.99 3.00 1dxhA1 PHE 270 H 0.18 0.90 0.33 -0.55 8.34 9.19 1dxhA1 PHE 270 HA -0.01 0.25 1.02 -0.75 4.62 5.13 1dxhA1 PHE 270 HB2 -0.07 0.00 -0.11 -0.04 3.15 2.93 1dxhA1 PHE 270 HB3 -0.03 -0.04 -0.19 -0.04 3.06 2.77 1dxhA1 PHE 270 HD2 -0.05 0.03 -0.10 -0.04 7.28 7.12 1dxhA1 PHE 270 HE2 0.12 -0.06 -0.18 -0.04 7.38 7.22 1dxhA1 PHE 270 HZ 0.31 -0.15 -0.19 -0.04 7.32 7.25 1dxhA1 MET 271 H -0.88 0.82 0.43 -0.55 8.47 8.29 1dxhA1 MET 271 HA -0.64 0.02 0.87 -0.75 4.52 4.01 1dxhA1 MET 271 HB2 -1.30 0.05 -0.08 -0.04 2.15 0.78 1dxhA1 MET 271 HB3 -0.74 -0.05 -0.08 -0.04 2.03 1.12 1dxhA1 MET 271 HG2 -0.44 -0.04 -0.10 -0.04 2.63 2.01 1dxhA1 MET 271 HG3 -0.38 0.06 -0.57 -0.04 2.56 1.63 1dxhA1 MET 271 HE3 -0.29 0.01 -0.05 -0.04 2.10 1.72 1dxhA1 HIS 272 H -0.36 0.37 0.19 -0.55 8.41 8.06 1dxhA1 HIS 272 HA -0.13 0.29 0.71 -0.75 4.63 4.74 1dxhA1 HIS 272 HB2 -0.18 0.10 -0.25 -0.04 3.26 2.89 1dxhA1 HIS 272 HB3 -0.05 -0.04 -0.02 -0.04 3.20 3.05 1dxhA1 HIS 272 HD2 0.37 0.07 -0.20 -0.04 6.97 7.17 1dxhA1 HIS 272 HE1 0.06 0.30 -0.08 -0.04 7.75 7.99 1dxhA1 CYS 273 H -0.10 0.24 0.16 -0.55 8.50 8.26 1dxhA1 CYS 273 HA -0.02 0.22 0.71 -0.75 4.58 4.74 1dxhA1 CYS 273 HB2 0.01 0.02 0.14 -0.04 2.97 3.10 1dxhA1 CYS 273 HB3 -0.02 0.01 0.04 -0.04 2.97 2.96 1dxhA1 LEU 274 H 0.86 -0.09 -0.42 -0.55 8.37 8.17 1dxhA1 LEU 274 HA 0.07 -0.15 -0.07 -0.75 4.35 3.44 1dxhA1 LEU 274 HB2 0.03 0.24 -0.05 -0.04 1.64 1.82 1dxhA1 LEU 274 HB3 0.01 -0.08 0.04 -0.04 1.64 1.57 1dxhA1 LEU 274 HG -0.08 0.16 -0.35 -0.04 1.64 1.33 1dxhA1 LEU 274 HD13 -0.18 0.00 -0.12 -0.04 0.93 0.59 1dxhA1 LEU 274 HD23 -0.11 -0.05 -0.09 -0.04 0.89 0.60 1dxhA1 PRO 275 HA -0.06 0.05 0.35 -0.51 4.44 4.27 1dxhA1 PRO 275 HB2 -0.25 0.04 -0.03 -0.04 2.28 2.00 1dxhA1 PRO 275 HB3 -0.07 0.05 0.10 -0.04 2.02 2.05 1dxhA1 PRO 275 HG2 -0.01 -0.02 0.06 -0.04 2.03 2.03 1dxhA1 PRO 275 HG3 -0.02 0.03 0.07 -0.04 2.03 2.08 1dxhA1 PRO 275 HD2 0.07 0.16 0.52 -0.04 3.68 4.38 1dxhA1 PRO 275 HD3 0.03 0.06 0.07 -0.04 3.65 3.77 1dxhA1 ALA 276 H -0.23 0.23 0.14 -0.55 8.40 7.99 1dxhA1 ALA 276 HA -0.27 0.15 0.89 -0.75 4.34 4.36 1dxhA1 ALA 276 HB3 -0.66 0.03 -0.03 -0.04 1.41 0.70 1dxhA1 PHE 277 H 0.09 0.15 0.07 -0.55 8.34 8.09 1dxhA1 PHE 277 HA -0.15 0.17 0.84 -0.75 4.62 4.74 1dxhA1 PHE 277 HB2 -0.16 -0.09 0.26 -0.04 3.15 3.12 1dxhA1 PHE 277 HB3 -0.11 0.08 0.20 -0.04 3.06 3.18 1dxhA1 PHE 277 HD2 -0.06 0.00 0.00 -0.04 7.28 7.18 1dxhA1 PHE 277 HE2 0.01 -0.03 -0.05 -0.04 7.38 7.27 1dxhA1 PHE 277 HZ 0.05 0.03 -0.04 -0.04 7.32 7.32 1dxhA1 HIS 278 H -0.35 0.28 -0.16 -0.55 8.41 7.64 1dxhA1 HIS 278 HA -0.08 0.36 0.85 -0.75 4.63 5.00 1dxhA1 HIS 278 HB2 -0.15 0.02 -0.18 -0.04 3.26 2.91 1dxhA1 HIS 278 HB3 -0.36 -0.04 -0.22 -0.04 3.20 2.54 1dxhA1 HIS 278 HD2 -0.80 0.00 -0.20 -0.04 6.97 5.93 1dxhA1 HIS 278 HE1 -0.10 0.06 -0.09 -0.04 7.75 7.58 1dxhA1 ASN 279 H -0.22 0.14 -0.12 -0.55 8.53 7.79 1dxhA1 ASN 279 HA -0.06 0.19 0.08 -0.75 4.76 4.22 1dxhA1 ASN 279 HB2 -0.09 -0.05 0.23 -0.04 2.88 2.94 1dxhA1 ASN 279 HB3 -0.14 0.28 0.05 -0.04 2.79 2.94 1dxhA1 ASN 279 HD21 -0.20 0.04 -0.07 -0.04 7.03 6.76 1dxhA1 ASN 279 HD22 -0.10 0.13 -0.05 -0.04 7.74 7.67 1dxhA1 SER 280 H -0.05 0.27 0.14 -0.55 8.46 8.28 1dxhA1 SER 280 HA 0.01 0.08 0.57 -0.75 4.49 4.40 1dxhA1 SER 280 HB2 -0.01 0.03 0.02 -0.04 3.95 3.96 1dxhA1 SER 280 HB3 0.00 0.02 0.02 -0.04 3.93 3.94 1dxhA1 GLU 281 H -0.09 0.02 -0.10 -0.55 8.60 7.88 1dxhA1 GLU 281 HA -0.03 0.14 0.33 -0.75 4.29 3.98 1dxhA1 GLU 281 HB2 -0.07 0.00 0.08 -0.04 2.09 2.06 1dxhA1 GLU 281 HB3 -0.11 -0.05 -0.06 -0.04 1.99 1.72 1dxhA1 GLU 281 HG2 -0.03 -0.01 0.03 -0.04 2.34 2.29 1dxhA1 GLU 281 HG3 -0.02 0.05 0.08 -0.04 2.34 2.40 1dxhA1 THR 282 H -0.04 -0.06 -0.73 -0.55 8.28 6.90 1dxhA1 THR 282 HA -0.02 0.26 0.75 -0.75 4.39 4.62 1dxhA1 THR 282 HB 0.04 -0.19 0.18 -0.04 4.32 4.30 1dxhA1 THR 282 HG23 -0.12 0.04 -0.03 -0.04 1.22 1.07 1dxhA1 LYS 283 H 0.03 0.14 0.17 -0.55 8.42 8.21 1dxhA1 LYS 283 HA 0.02 0.25 0.63 -0.75 4.32 4.47 1dxhA1 LYS 283 HB2 0.02 -0.02 0.16 -0.04 1.87 1.99 1dxhA1 LYS 283 HB3 0.03 0.03 -0.06 -0.04 1.79 1.75 1dxhA1 LYS 283 HG2 0.01 0.03 0.06 -0.04 1.46 1.52 1dxhA1 LYS 283 HG3 0.01 0.05 0.01 -0.04 1.46 1.48 1dxhA1 LYS 283 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 1dxhA1 LYS 283 HD3 0.01 -0.00 0.00 -0.04 1.68 1.65 1dxhA1 LYS 283 HE2 0.00 0.02 0.00 -0.04 2.99 2.97 1dxhA1 LYS 283 HE3 0.00 0.02 0.00 -0.04 2.99 2.97 1dxhA1 VAL 284 H 0.10 0.05 0.06 -0.55 8.24 7.89 1dxhA1 VAL 284 HA 0.06 0.16 0.55 -0.75 4.13 4.15 1dxhA1 VAL 284 HB 0.33 -0.06 0.13 -0.04 2.12 2.48 1dxhA1 VAL 284 HG13 0.15 0.02 -0.05 -0.04 0.97 1.05 1dxhA1 VAL 284 HG23 0.14 0.02 0.06 -0.04 0.95 1.13 1dxhA1 GLY 285 H 0.16 -0.02 -0.22 -0.55 8.43 7.80 1dxhA1 GLY 285 HA2 0.14 0.05 0.26 -0.51 4.01 3.94 1dxhA1 GLY 285 HA3 0.11 0.08 0.29 -0.51 4.01 3.99 1dxhA1 LYS 286 H 0.04 0.19 -0.62 -0.55 8.42 7.47 1dxhA1 LYS 286 HA 0.01 0.06 0.53 -0.75 4.32 4.16 1dxhA1 LYS 286 HB2 0.00 0.21 0.15 -0.04 1.87 2.19 1dxhA1 LYS 286 HB3 0.01 0.04 0.12 -0.04 1.79 1.91 1dxhA1 LYS 286 HG2 -0.01 -0.03 -0.20 -0.04 1.46 1.18 1dxhA1 LYS 286 HG3 -0.00 -0.01 0.03 -0.04 1.46 1.44 1dxhA1 LYS 286 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 1dxhA1 LYS 286 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.65 1dxhA1 LYS 286 HE2 -0.00 0.07 0.04 -0.04 2.99 3.07 1dxhA1 LYS 286 HE3 -0.01 -0.03 -0.09 -0.04 2.99 2.82 1dxhA1 GLN 287 H 0.01 0.34 -0.25 -0.55 8.47 8.02 1dxhA1 GLN 287 HA -0.04 0.09 0.52 -0.75 4.36 4.18 1dxhA1 GLN 287 HB2 -0.05 0.12 0.22 -0.04 2.15 2.40 1dxhA1 GLN 287 HB3 -0.10 -0.09 -0.03 -0.04 2.02 1.76 1dxhA1 GLN 287 HG2 -0.05 -0.01 0.04 -0.04 2.40 2.34 1dxhA1 GLN 287 HG3 -0.02 0.19 0.11 -0.04 2.39 2.63 1dxhA1 GLN 287 HE21 -0.01 -0.05 -0.02 -0.04 6.97 6.85 1dxhA1 GLN 287 HE22 0.00 0.14 -0.11 -0.04 7.69 7.68 1dxhA1 ILE 288 H 0.01 0.52 -0.02 -0.55 8.25 8.21 1dxhA1 ILE 288 HA 0.08 -0.01 0.38 -0.75 4.18 3.88 1dxhA1 ILE 288 HB 0.09 0.13 0.07 -0.04 1.89 2.14 1dxhA1 ILE 288 HG12 0.05 -0.04 -0.01 -0.04 1.49 1.46 1dxhA1 ILE 288 HG13 0.03 0.22 -0.03 -0.04 1.21 1.40 1dxhA1 ILE 288 HG23 0.22 -0.00 -0.12 -0.04 0.93 0.98 1dxhA1 ILE 288 HD13 0.08 -0.03 -0.10 -0.04 0.88 0.78 1dxhA1 ALA 289 H 0.05 0.48 -0.33 -0.55 8.40 8.05 1dxhA1 ALA 289 HA 0.07 0.10 -0.05 -0.75 4.34 3.71 1dxhA1 ALA 289 HB3 0.02 0.04 0.02 -0.04 1.41 1.45 1dxhA1 GLU 290 H -0.02 0.23 -0.86 -0.55 8.60 7.40 1dxhA1 GLU 290 HA -0.04 0.04 0.40 -0.75 4.29 3.94 1dxhA1 GLU 290 HB2 -0.09 0.05 0.18 -0.04 2.09 2.18 1dxhA1 GLU 290 HB3 -0.07 -0.07 -0.02 -0.04 1.99 1.78 1dxhA1 GLU 290 HG2 -0.03 -0.06 0.02 -0.04 2.34 2.23 1dxhA1 GLU 290 HG3 -0.03 0.43 0.25 -0.04 2.34 2.95 1dxhA1 GLN 291 H -0.18 0.37 0.06 -0.55 8.47 8.18 1dxhA1 GLN 291 HA -0.34 0.02 0.46 -0.75 4.36 3.74 1dxhA1 GLN 291 HB2 -0.82 0.03 0.03 -0.04 2.15 1.35 1dxhA1 GLN 291 HB3 -0.86 -0.04 0.05 -0.04 2.02 1.13 1dxhA1 GLN 291 HG2 -0.21 0.13 0.04 -0.04 2.40 2.32 1dxhA1 GLN 291 HG3 -0.25 -0.12 -0.15 -0.04 2.39 1.83 1dxhA1 GLN 291 HE21 -0.12 0.00 -0.03 -0.04 6.97 6.78 1dxhA1 GLN 291 HE22 -0.14 0.02 -0.02 -0.04 7.69 7.51 1dxhA1 TYR 292 H -0.09 0.64 -0.47 -0.55 8.29 7.83 1dxhA1 TYR 292 HA 0.03 0.16 0.76 -0.75 4.56 4.76 1dxhA1 TYR 292 HB2 0.07 -0.05 0.06 -0.04 3.06 3.09 1dxhA1 TYR 292 HB3 0.07 -0.06 0.02 -0.04 2.98 2.97 1dxhA1 TYR 292 HD2 0.05 0.06 -0.02 -0.04 7.15 7.19 1dxhA1 TYR 292 HE2 -0.02 0.00 -0.01 -0.04 6.85 6.78 1dxhA1 PRO 293 HA 0.03 0.34 0.49 -0.51 4.44 4.79 1dxhA1 PRO 293 HB2 0.03 -0.06 -0.01 -0.04 2.28 2.20 1dxhA1 PRO 293 HB3 0.01 0.00 0.10 -0.04 2.02 2.09 1dxhA1 PRO 293 HG2 -0.01 -0.02 0.06 -0.04 2.03 2.01 1dxhA1 PRO 293 HG3 -0.02 0.20 0.10 -0.04 2.03 2.27 1dxhA1 PRO 293 HD2 0.03 -0.00 0.12 -0.04 3.68 3.79 1dxhA1 PRO 293 HD3 -0.06 0.33 -0.41 -0.04 3.65 3.47 1dxhA1 ASN 294 H 0.11 0.09 -0.43 -0.55 8.53 7.75 1dxhA1 ASN 294 HA 0.06 0.09 0.47 -0.75 4.76 4.62 1dxhA1 ASN 294 HB2 0.08 0.03 -0.04 -0.04 2.88 2.92 1dxhA1 ASN 294 HB3 0.07 0.03 0.04 -0.04 2.79 2.89 1dxhA1 ASN 294 HD21 0.16 0.00 -0.05 -0.04 7.03 7.11 1dxhA1 ASN 294 HD22 0.10 0.03 -0.07 -0.04 7.74 7.76 1dxhA1 LEU 295 H 0.14 0.41 -0.30 -0.55 8.37 8.07 1dxhA1 LEU 295 HA 0.08 0.25 0.48 -0.75 4.35 4.40 1dxhA1 LEU 295 HB2 0.14 0.12 -0.08 -0.04 1.64 1.78 1dxhA1 LEU 295 HB3 0.07 -0.11 0.01 -0.04 1.64 1.57 1dxhA1 LEU 295 HG 0.15 -0.01 -0.05 -0.04 1.64 1.68 1dxhA1 LEU 295 HD13 0.04 -0.03 -0.06 -0.04 0.93 0.84 1dxhA1 LEU 295 HD23 0.12 0.01 -0.10 -0.04 0.89 0.88 1dxhA1 ALA 296 H 0.06 0.37 -0.87 -0.55 8.40 7.41 1dxhA1 ALA 296 HA 0.04 0.07 0.53 -0.75 4.34 4.22 1dxhA1 ALA 296 HB3 0.03 0.03 0.08 -0.04 1.41 1.51 1dxhA1 ASN 297 H 0.04 0.30 -0.18 -0.55 8.53 8.14 1dxhA1 ASN 297 HA 0.02 0.20 1.01 -0.75 4.76 5.23 1dxhA1 ASN 297 HB2 0.03 0.07 0.06 -0.04 2.88 3.01 1dxhA1 ASN 297 HB3 0.04 -0.06 0.18 -0.04 2.79 2.90 1dxhA1 ASN 297 HD21 0.04 0.04 0.08 -0.04 7.03 7.14 1dxhA1 ASN 297 HD22 0.04 -0.15 0.15 -0.04 7.74 7.74 1dxhA1 GLY 298 H 0.03 0.22 -0.55 -0.55 8.43 7.58 1dxhA1 GLY 298 HA2 0.01 -0.13 0.14 -0.51 4.01 3.51 1dxhA1 GLY 298 HA3 0.03 0.25 0.91 -0.51 4.01 4.69 1dxhA1 ILE 299 H -0.01 0.55 0.35 -0.55 8.25 8.58 1dxhA1 ILE 299 HA -0.02 0.25 0.91 -0.75 4.18 4.57 1dxhA1 ILE 299 HB -0.28 -0.18 0.29 -0.04 1.89 1.68 1dxhA1 ILE 299 HG12 -0.03 0.11 -0.12 -0.04 1.49 1.41 1dxhA1 ILE 299 HG13 -0.01 -0.00 -0.07 -0.04 1.21 1.09 1dxhA1 ILE 299 HG23 -0.71 -0.00 -0.07 -0.04 0.93 0.11 1dxhA1 ILE 299 HD13 -0.17 -0.02 -0.00 -0.04 0.88 0.64 1dxhA1 GLU 300 H -0.26 0.03 0.21 -0.55 8.60 8.04 1dxhA1 GLU 300 HA 0.12 0.22 0.67 -0.75 4.29 4.55 1dxhA1 GLU 300 HB2 0.02 0.14 0.13 -0.04 2.09 2.34 1dxhA1 GLU 300 HB3 -0.96 -0.14 0.13 -0.04 1.99 0.98 1dxhA1 GLU 300 HG2 0.21 0.09 -0.28 -0.04 2.34 2.32 1dxhA1 GLU 300 HG3 0.17 -0.01 -0.32 -0.04 2.34 2.14 1dxhA1 VAL 301 H 0.03 0.13 -0.06 -0.55 8.24 7.79 1dxhA1 VAL 301 HA -0.02 0.48 0.73 -0.75 4.13 4.57 1dxhA1 VAL 301 HB 0.06 0.07 -0.13 -0.04 2.12 2.08 1dxhA1 VAL 301 HG13 0.18 -0.06 -0.20 -0.04 0.97 0.85 1dxhA1 VAL 301 HG23 -0.40 0.06 -0.07 -0.04 0.95 0.50 1dxhA1 THR 302 H -0.03 0.31 0.22 -0.55 8.28 8.22 1dxhA1 THR 302 HA 0.05 0.36 1.10 -0.75 4.39 5.15 1dxhA1 THR 302 HB 0.04 0.08 0.19 -0.04 4.32 4.59 1dxhA1 THR 302 HG23 0.04 0.05 -0.21 -0.04 1.22 1.06 1dxhA1 GLU 303 H 0.07 0.66 0.35 -0.55 8.60 9.13 1dxhA1 GLU 303 HA 0.24 -0.02 0.41 -0.75 4.29 4.17 1dxhA1 GLU 303 HB2 0.07 0.22 0.26 -0.04 2.09 2.60 1dxhA1 GLU 303 HB3 0.07 -0.04 0.16 -0.04 1.99 2.15 1dxhA1 GLU 303 HG2 0.08 0.01 0.03 -0.04 2.34 2.41 1dxhA1 GLU 303 HG3 0.13 0.01 -0.05 -0.04 2.34 2.40 1dxhA1 ASP 304 H 0.07 0.06 -0.24 -0.55 8.40 7.74 1dxhA1 ASP 304 HA 0.07 0.14 0.32 -0.75 4.63 4.40 1dxhA1 ASP 304 HB2 0.05 -0.17 0.05 -0.04 2.71 2.59 1dxhA1 ASP 304 HB3 0.06 0.08 -0.12 -0.04 2.70 2.67 1dxhA1 VAL 305 H 0.05 0.02 -0.17 -0.55 8.24 7.58 1dxhA1 VAL 305 HA 0.17 0.10 0.43 -0.75 4.13 4.08 1dxhA1 VAL 305 HB -0.17 0.02 0.06 -0.04 2.12 1.99 1dxhA1 VAL 305 HG13 -0.30 0.02 -0.20 -0.04 0.97 0.45 1dxhA1 VAL 305 HG23 -0.03 -0.01 -0.24 -0.04 0.95 0.64 1dxhA1 PHE 306 H 0.14 0.59 -0.09 -0.55 8.34 8.43 1dxhA1 PHE 306 HA -0.03 -0.02 0.23 -0.75 4.62 4.04 1dxhA1 PHE 306 HB2 -0.11 -0.04 -0.09 -0.04 3.15 2.87 1dxhA1 PHE 306 HB3 -0.05 0.05 -0.00 -0.04 3.06 3.02 1dxhA1 PHE 306 HD2 -0.18 0.04 -0.21 -0.04 7.28 6.90 1dxhA1 PHE 306 HE2 -0.16 -0.02 -0.07 -0.04 7.38 7.09 1dxhA1 PHE 306 HZ -0.26 -0.02 -0.05 -0.04 7.32 6.95 1dxhA1 GLU 307 H 0.18 0.73 -0.17 -0.55 8.60 8.79 1dxhA1 GLU 307 HA 0.08 0.14 0.87 -0.75 4.29 4.62 1dxhA1 GLU 307 HB2 0.12 0.07 0.20 -0.04 2.09 2.44 1dxhA1 GLU 307 HB3 0.10 -0.03 0.18 -0.04 1.99 2.20 1dxhA1 GLU 307 HG2 0.37 -0.09 -0.05 -0.04 2.34 2.54 1dxhA1 GLU 307 HG3 0.20 -0.05 0.02 -0.04 2.34 2.47 1dxhA1 SER 308 H 0.00 0.37 -0.37 -0.55 8.46 7.92 1dxhA1 SER 308 HA -0.01 0.15 0.69 -0.75 4.49 4.56 1dxhA1 SER 308 HB2 -0.10 -0.03 0.18 -0.04 3.95 3.96 1dxhA1 SER 308 HB3 0.02 0.29 -0.03 -0.04 3.93 4.16 1dxhA1 PRO 309 HA -0.01 0.11 0.46 -0.51 4.44 4.49 1dxhA1 PRO 309 HB2 -0.12 0.06 0.01 -0.04 2.28 2.19 1dxhA1 PRO 309 HB3 -0.04 0.05 0.13 -0.04 2.02 2.13 1dxhA1 PRO 309 HG2 -0.08 0.04 0.09 -0.04 2.03 2.04 1dxhA1 PRO 309 HG3 -0.04 0.03 0.08 -0.04 2.03 2.06 1dxhA1 PRO 309 HD2 -0.16 0.11 0.21 -0.04 3.68 3.80 1dxhA1 PRO 309 HD3 -0.06 0.13 0.22 -0.04 3.65 3.91 1dxhA1 TYR 310 H 0.02 -0.01 -0.54 -0.55 8.29 7.20 1dxhA1 TYR 310 HA 0.03 0.25 0.53 -0.75 4.56 4.62 1dxhA1 TYR 310 HB2 0.01 0.03 0.04 -0.04 3.06 3.10 1dxhA1 TYR 310 HB3 0.09 -0.11 -0.15 -0.04 2.98 2.77 1dxhA1 TYR 310 HD2 0.01 0.10 -0.00 -0.04 7.15 7.22 1dxhA1 TYR 310 HE2 0.01 0.02 -0.06 -0.04 6.85 6.78 1dxhA1 ASN 311 H 0.11 0.38 -0.06 -0.55 8.53 8.40 1dxhA1 ASN 311 HA 0.12 -0.02 0.67 -0.75 4.76 4.78 1dxhA1 ASN 311 HB2 -0.07 0.11 0.22 -0.04 2.88 3.10 1dxhA1 ASN 311 HB3 -0.13 0.14 0.29 -0.04 2.79 3.06 1dxhA1 ASN 311 HD21 -2.06 -0.20 0.02 -0.04 7.03 4.75 1dxhA1 ASN 311 HD22 -1.10 0.75 0.26 -0.04 7.74 7.61 1dxhA1 ILE 312 H -0.13 0.52 0.37 -0.55 8.25 8.47 1dxhA1 ILE 312 HA -0.11 0.22 0.93 -0.75 4.18 4.46 1dxhA1 ILE 312 HB -0.40 -0.11 0.22 -0.04 1.89 1.55 1dxhA1 ILE 312 HG12 -0.18 0.29 0.13 -0.04 1.49 1.69 1dxhA1 ILE 312 HG13 -0.30 -0.19 -0.08 -0.04 1.21 0.59 1dxhA1 ILE 312 HG23 -0.19 0.08 -0.08 -0.04 0.93 0.70 1dxhA1 ILE 312 HD13 -0.35 0.02 -0.06 -0.04 0.88 0.45 1dxhA1 ALA 313 H -0.31 0.16 0.02 -0.55 8.40 7.72 1dxhA1 ALA 313 HA -0.31 0.09 0.43 -0.75 4.34 3.79 1dxhA1 ALA 313 HB3 -0.51 0.02 0.07 -0.04 1.41 0.95 1dxhA1 PHE 314 H -0.23 0.17 -0.32 -0.55 8.34 7.41 1dxhA1 PHE 314 HA -0.03 0.08 0.53 -0.75 4.62 4.45 1dxhA1 PHE 314 HB2 -0.04 0.09 0.02 -0.04 3.15 3.17 1dxhA1 PHE 314 HB3 -0.01 0.04 0.03 -0.04 3.06 3.07 1dxhA1 PHE 314 HD2 -0.05 0.06 -0.03 -0.04 7.28 7.22 1dxhA1 PHE 314 HE2 -0.06 0.03 -0.04 -0.04 7.38 7.27 1dxhA1 PHE 314 HZ 0.25 -0.03 -0.04 -0.04 7.32 7.45 1dxhA1 GLU 315 H 0.01 0.27 -0.12 -0.55 8.60 8.22 1dxhA1 GLU 315 HA 0.09 0.07 0.46 -0.75 4.29 4.16 1dxhA1 GLU 315 HB2 -0.00 0.03 0.19 -0.04 2.09 2.27 1dxhA1 GLU 315 HB3 0.05 0.08 0.02 -0.04 1.99 2.10 1dxhA1 GLU 315 HG2 0.11 -0.05 0.05 -0.04 2.34 2.41 1dxhA1 GLU 315 HG3 0.23 0.09 0.04 -0.04 2.34 2.66 1dxhA1 GLN 316 H -0.10 0.48 -0.08 -0.55 8.47 8.23 1dxhA1 GLN 316 HA -0.08 0.08 0.30 -0.75 4.36 3.91 1dxhA1 GLN 316 HB2 -0.20 0.09 0.06 -0.04 2.15 2.05 1dxhA1 GLN 316 HB3 -0.17 0.21 0.14 -0.04 2.02 2.15 1dxhA1 GLN 316 HG2 -0.13 -0.03 -0.20 -0.04 2.40 2.00 1dxhA1 GLN 316 HG3 -0.17 0.04 -0.06 -0.04 2.39 2.15 1dxhA1 GLN 316 HE21 -0.21 -0.14 -0.32 -0.04 6.97 6.26 1dxhA1 GLN 316 HE22 -0.14 0.01 -0.16 -0.04 7.69 7.36 1dxhA1 ALA 317 H -0.06 0.35 -0.32 -0.55 8.40 7.83 1dxhA1 ALA 317 HA -0.03 0.02 0.43 -0.75 4.34 4.00 1dxhA1 ALA 317 HB3 0.02 0.01 0.08 -0.04 1.41 1.48 1dxhA1 GLU 318 H 0.05 0.46 -0.22 -0.55 8.60 8.35 1dxhA1 GLU 318 HA -0.01 -0.00 0.49 -0.75 4.29 4.02 1dxhA1 GLU 318 HB2 0.09 0.01 0.16 -0.04 2.09 2.31 1dxhA1 GLU 318 HB3 0.11 0.16 0.22 -0.04 1.99 2.44 1dxhA1 GLU 318 HG2 0.16 -0.07 -0.25 -0.04 2.34 2.13 1dxhA1 GLU 318 HG3 0.05 -0.05 0.06 -0.04 2.34 2.36 1dxhA1 ASN 319 H 0.04 0.71 -0.12 -0.55 8.53 8.61 1dxhA1 ASN 319 HA 0.16 -0.05 0.40 -0.75 4.76 4.52 1dxhA1 ASN 319 HB2 -0.01 0.18 0.12 -0.04 2.88 3.12 1dxhA1 ASN 319 HB3 0.00 -0.06 0.12 -0.04 2.79 2.81 1dxhA1 ASN 319 HD21 0.05 0.03 -0.12 -0.04 7.03 6.95 1dxhA1 ASN 319 HD22 0.00 -0.00 -0.07 -0.04 7.74 7.63 1dxhA1 ARG 320 H -0.05 0.38 -0.82 -0.55 8.46 7.42 1dxhA1 ARG 320 HA -0.09 0.02 0.42 -0.75 4.34 3.93 1dxhA1 ARG 320 HB2 -0.05 0.15 0.10 -0.04 1.90 2.06 1dxhA1 ARG 320 HB3 -0.06 0.07 0.01 -0.04 1.80 1.77 1dxhA1 ARG 320 HG2 -0.02 -0.02 -0.07 -0.04 1.67 1.52 1dxhA1 ARG 320 HG3 -0.07 -0.09 0.01 -0.04 1.67 1.48 1dxhA1 ARG 320 HD2 -0.10 -0.07 -0.08 -0.04 3.22 2.92 1dxhA1 ARG 320 HD3 -0.06 0.13 -0.01 -0.04 3.22 3.24 1dxhA1 MET 321 H -0.16 0.57 -0.05 -0.55 8.47 8.28 1dxhA1 MET 321 HA -0.21 0.09 0.68 -0.75 4.52 4.33 1dxhA1 MET 321 HB2 -0.19 -0.03 0.15 -0.04 2.15 2.04 1dxhA1 MET 321 HB3 -0.41 0.13 0.20 -0.04 2.03 1.90 1dxhA1 MET 321 HG2 -0.19 0.08 0.09 -0.04 2.63 2.57 1dxhA1 MET 321 HG3 -0.18 -0.02 0.00 -0.04 2.56 2.31 1dxhA1 MET 321 HE3 -0.32 0.01 -0.05 -0.04 2.10 1.70 1dxhA1 HIS 322 H -0.38 0.27 -0.01 -0.55 8.41 7.75 1dxhA1 HIS 322 HA -0.08 0.07 0.35 -0.75 4.63 4.22 1dxhA1 HIS 322 HB2 -0.04 0.04 0.06 -0.04 3.26 3.28 1dxhA1 HIS 322 HB3 -0.04 0.12 0.04 -0.04 3.20 3.27 1dxhA1 HIS 322 HD2 0.02 -0.02 -0.14 -0.04 6.97 6.78 1dxhA1 HIS 322 HE1 -0.19 0.02 0.00 -0.04 7.75 7.54 1dxhA1 THR 323 H -0.05 0.33 -0.49 -0.55 8.28 7.52 1dxhA1 THR 323 HA -0.07 0.06 0.41 -0.75 4.39 4.04 1dxhA1 THR 323 HB -0.09 0.15 0.12 -0.04 4.32 4.45 1dxhA1 THR 323 HG23 -0.11 -0.02 -0.17 -0.04 1.22 0.88 1dxhA1 ILE 324 H -0.21 0.42 -0.18 -0.55 8.25 7.72 1dxhA1 ILE 324 HA -0.33 -0.01 0.44 -0.75 4.18 3.53 1dxhA1 ILE 324 HB -0.43 0.19 0.11 -0.04 1.89 1.72 1dxhA1 ILE 324 HG12 -0.63 -0.09 0.02 -0.04 1.49 0.74 1dxhA1 ILE 324 HG13 -0.29 -0.02 0.04 -0.04 1.21 0.90 1dxhA1 ILE 324 HG23 -1.10 -0.02 -0.15 -0.04 0.93 -0.38 1dxhA1 ILE 324 HD13 -0.39 0.03 -0.02 -0.04 0.88 0.46 1dxhA1 LYS 325 H -0.17 0.43 -0.46 -0.55 8.42 7.67 1dxhA1 LYS 325 HA -0.14 0.01 0.32 -0.75 4.32 3.76 1dxhA1 LYS 325 HB2 -0.10 0.05 0.06 -0.04 1.87 1.84 1dxhA1 LYS 325 HB3 -0.05 0.20 0.07 -0.04 1.79 1.97 1dxhA1 LYS 325 HG2 -0.02 -0.04 -0.13 -0.04 1.46 1.23 1dxhA1 LYS 325 HG3 -0.04 0.03 -0.02 -0.04 1.46 1.39 1dxhA1 LYS 325 HD2 0.02 0.01 -0.07 -0.04 1.69 1.61 1dxhA1 LYS 325 HD3 0.01 0.01 -0.07 -0.04 1.68 1.59 1dxhA1 LYS 325 HE2 -0.02 0.14 0.02 -0.04 2.99 3.09 1dxhA1 LYS 325 HE3 -0.05 -0.05 -0.07 -0.04 2.99 2.78 1dxhA1 ALA 326 H -0.09 0.37 -0.24 -0.55 8.40 7.89 1dxhA1 ALA 326 HA -0.07 0.02 0.31 -0.75 4.34 3.85 1dxhA1 ALA 326 HB3 -0.10 0.05 0.07 -0.04 1.41 1.38 1dxhA1 ILE 327 H -0.15 0.30 -0.45 -0.55 8.25 7.39 1dxhA1 ILE 327 HA -0.02 0.03 0.34 -0.75 4.18 3.77 1dxhA1 ILE 327 HB -0.28 0.09 0.16 -0.04 1.89 1.81 1dxhA1 ILE 327 HG12 -0.02 -0.03 -0.05 -0.04 1.49 1.34 1dxhA1 ILE 327 HG13 -0.09 0.06 -0.05 -0.04 1.21 1.10 1dxhA1 ILE 327 HG23 -0.26 -0.02 -0.16 -0.04 0.93 0.45 1dxhA1 ILE 327 HD13 -0.11 -0.04 -0.11 -0.04 0.88 0.59 1dxhA1 LEU 328 H -0.21 0.62 -0.06 -0.55 8.37 8.17 1dxhA1 LEU 328 HA -0.09 0.01 0.34 -0.75 4.35 3.86 1dxhA1 LEU 328 HB2 -0.08 0.07 0.11 -0.04 1.64 1.70 1dxhA1 LEU 328 HB3 -0.01 -0.02 -0.06 -0.04 1.64 1.51 1dxhA1 LEU 328 HG -0.32 0.27 0.01 -0.04 1.64 1.55 1dxhA1 LEU 328 HD13 -0.07 -0.02 -0.15 -0.04 0.93 0.64 1dxhA1 LEU 328 HD23 -0.20 -0.02 -0.11 -0.04 0.89 0.52 1dxhA1 VAL 329 H -0.03 0.83 -0.07 -0.55 8.24 8.43 1dxhA1 VAL 329 HA 0.06 -0.02 0.39 -0.75 4.13 3.80 1dxhA1 VAL 329 HB 0.00 0.05 0.08 -0.04 2.12 2.21 1dxhA1 VAL 329 HG13 0.04 -0.01 -0.17 -0.04 0.97 0.79 1dxhA1 VAL 329 HG23 0.04 -0.00 -0.01 -0.04 0.95 0.94 1dxhA1 SER 330 H 0.04 0.65 -0.07 -0.55 8.46 8.53 1dxhA1 SER 330 HA 0.17 0.07 0.41 -0.75 4.49 4.39 1dxhA1 SER 330 HB2 0.31 -0.14 0.02 -0.04 3.95 4.10 1dxhA1 SER 330 HB3 0.08 -0.03 0.09 -0.04 3.93 4.03 1dxhA1 THR 331 H 0.14 0.36 -0.37 -0.55 8.28 7.86 1dxhA1 THR 331 HA 0.19 0.09 0.59 -0.75 4.39 4.51 1dxhA1 THR 331 HB 0.28 0.07 0.19 -0.04 4.32 4.81 1dxhA1 THR 331 HG23 0.27 -0.06 -0.05 -0.04 1.22 1.34 1dxhA1 LEU 332 H 0.14 0.65 0.13 -0.55 8.37 8.74 1dxhA1 LEU 332 HA 0.07 0.20 1.10 -0.75 4.35 4.96 1dxhA1 LEU 332 HB2 0.11 0.02 0.03 -0.04 1.64 1.76 1dxhA1 LEU 332 HB3 0.09 -0.02 0.06 -0.04 1.64 1.73 1dxhA1 LEU 332 HG 0.27 -0.08 -0.09 -0.04 1.64 1.69 1dxhA1 LEU 332 HD13 0.22 -0.04 -0.10 -0.04 0.93 0.97 1dxhA1 LEU 332 HD23 0.12 0.01 -0.01 -0.04 0.89 0.97 1dxhA1 ALA 333 H 0.09 0.34 0.13 -0.55 8.40 8.42 1dxhA1 ALA 333 HA 0.07 0.23 0.48 -0.75 4.34 4.37 1dxhA1 ALA 333 HB3 0.06 -0.01 0.15 -0.04 1.41 1.58 1dxhA1 ASP 334 H 0.07 0.21 0.21 -0.55 8.40 8.34 1dxhA1 ASP 334 HA -0.05 0.17 0.65 -0.75 4.63 4.65 1dxhA1 ASP 334 HB2 0.03 -0.04 0.20 -0.04 2.71 2.85 1dxhA1 ASP 334 HB3 0.04 0.06 0.13 -0.04 2.70 2.89 1dxhA1 ILE 335 H -0.01 0.13 -0.68 -0.55 8.25 7.14 1dxhA1 ILE 335 HA -0.01 0.24 0.71 -0.75 4.18 4.36 1dxhA1 ILE 335 HB -0.06 0.01 0.01 -0.04 1.89 1.81 1dxhA1 ILE 335 HG12 -0.16 -0.09 -0.04 -0.04 1.49 1.15 1dxhA1 ILE 335 HG13 0.01 0.08 -0.05 -0.04 1.21 1.20 1dxhA1 ILE 335 HG23 -0.40 -0.01 -0.14 -0.04 0.93 0.34 1dxhA1 ILE 335 HD13 -0.21 -0.01 -0.05 -0.04 0.88 0.57