============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. TYR 2 0.840 132.754 35.550 76.238 -99.200 -91.000 PHE 7 1.000 130.305 45.429 84.158 -99.200 -91.000 TRP 10 1.040 125.881 40.703 86.579 -99.200 -91.000 TRP6 10 1.020 126.374 42.679 87.779 -99.200 -91.000 PHE 15 1.000 123.373 47.096 88.372 -99.200 -91.000 TYR 26 0.840 117.688 48.391 100.742 -99.200 -91.000 TYR 27 0.840 108.168 51.688 99.449 -99.200 -91.000 HIS 44 0.900 129.493 37.444 98.755 -99.200 -91.000 PHE 67 1.000 133.007 59.723 73.946 -99.200 -91.000 PHE 71 1.000 129.642 58.502 78.084 -99.200 -91.000 TYR 80 0.840 130.334 46.576 90.648 -99.200 -91.000 HIS 87 0.900 121.736 48.048 96.905 -99.200 -91.000 HIS 109 0.900 142.931 52.671 80.899 -99.200 -91.000 PHE 120 1.000 124.347 57.311 86.971 -99.200 -91.000 HIS 124 0.900 127.912 56.817 81.402 -99.200 -91.000 HIS 128 0.900 124.861 60.117 74.205 -99.200 -91.000 HIS 132 0.900 121.151 45.736 74.074 -99.200 -91.000 TYR 136 0.840 114.836 52.887 78.741 -99.200 -91.000 PHE 139 1.000 121.557 52.914 89.000 -99.200 -91.000 PHE 148 1.000 114.945 61.252 88.359 -99.200 -91.000 TYR 151 0.840 107.363 62.092 81.785 -99.200 -91.000 TYR 159 0.840 115.854 73.051 79.592 -99.200 -91.000 HIS 176 0.900 118.492 86.792 58.571 -99.200 -91.000 HIS 180 0.900 109.066 86.411 64.410 -99.200 -91.000 PHE 201 1.000 103.977 68.820 90.763 -99.200 -91.000 PHE 209 1.000 113.157 61.176 92.797 -99.200 -91.000 PHE 210 1.000 114.025 61.445 100.292 -99.200 -91.000 TYR 211 0.840 111.876 57.213 101.917 -99.200 -91.000 TYR 216 0.840 119.980 52.115 93.040 -99.200 -91.000 TYR 217 0.840 120.093 59.238 89.613 -99.200 -91.000 TYR 220 0.840 130.241 56.107 92.674 -99.200 -91.000 TYR 227 0.840 135.945 61.473 90.760 -99.200 -91.000 PHE 235 1.000 120.786 69.496 79.488 -99.200 -91.000 PHE 249 1.000 125.145 88.604 84.094 -99.200 -91.000 TYR 255 0.840 126.435 80.344 84.636 -99.200 -91.000 PHE 263 1.000 133.230 73.392 81.357 -99.200 -91.000 TYR 265 0.840 130.148 64.817 87.300 -99.200 -91.000 PHE 287 1.000 116.692 91.659 70.700 -99.200 -91.000 HIS 295 0.900 109.736 104.699 67.090 -99.200 -91.000 TRP 298 1.040 115.441 95.306 62.938 -99.200 -91.000 TRP6 298 1.020 116.521 95.044 65.021 -99.200 -91.000 TYR 299 0.840 114.266 97.262 69.622 -99.200 -91.000 PHE 306 1.000 116.294 88.400 74.209 -99.200 -91.000 HIS 313 0.900 116.505 79.084 80.500 -99.200 -91.000 HIS 320 0.900 115.061 72.130 88.694 -99.200 -91.000 HIS 321 0.900 114.671 75.855 93.993 -99.200 -91.000 TYR 328 0.840 108.297 64.291 92.826 -99.200 -91.000 HIS 339 0.900 121.630 76.046 104.832 -99.200 -91.000 TYR 364 0.840 113.175 93.858 88.390 -99.200 -91.000 TYR 365 0.840 117.116 97.733 88.655 -99.200 -91.000 HIS 378 0.900 102.693 97.609 69.603 -99.200 -91.000 HIS 379 0.900 102.871 104.397 71.222 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nwbA1 THR 5 HA 0.04 -0.03 0.14 -0.75 4.39 3.79 2nwbA1 THR 5 HB 0.02 -0.05 0.11 -0.04 4.32 4.36 2nwbA1 THR 5 HG23 0.02 0.02 0.03 -0.04 1.22 1.25 2nwbA1 TYR 6 H 0.16 0.28 0.12 -0.55 8.29 8.30 2nwbA1 TYR 6 HA 0.01 0.10 0.48 -0.75 4.56 4.39 2nwbA1 TYR 6 HB2 -0.00 0.08 0.14 -0.04 3.06 3.24 2nwbA1 TYR 6 HB3 -0.01 -0.04 0.17 -0.04 2.98 3.06 2nwbA1 TYR 6 HD2 -0.01 0.01 -0.19 -0.04 7.15 6.92 2nwbA1 TYR 6 HE2 -0.01 0.02 -0.03 -0.04 6.85 6.79 2nwbA1 ASN 7 H 0.18 0.18 0.01 -0.55 8.53 8.35 2nwbA1 ASN 7 HA 0.14 0.08 0.38 -0.75 4.76 4.61 2nwbA1 ASN 7 HB2 0.04 -0.00 0.03 -0.04 2.88 2.90 2nwbA1 ASN 7 HB3 0.00 0.06 -0.14 -0.04 2.79 2.67 2nwbA1 ASN 7 HD21 -0.01 0.02 0.02 -0.04 7.03 7.01 2nwbA1 ASN 7 HD22 0.00 0.04 0.00 -0.04 7.74 7.75 2nwbA1 THR 8 H 0.04 0.06 -0.49 -0.55 8.28 7.34 2nwbA1 THR 8 HA 0.07 0.09 0.43 -0.75 4.39 4.22 2nwbA1 THR 8 HB 0.02 0.11 0.04 -0.04 4.32 4.45 2nwbA1 THR 8 HG23 0.02 0.00 -0.07 -0.04 1.22 1.12 2nwbA1 GLU 9 H -0.02 0.53 -0.16 -0.55 8.60 8.40 2nwbA1 GLU 9 HA -0.01 0.02 0.45 -0.75 4.29 3.99 2nwbA1 GLU 9 HB2 -0.06 0.11 0.16 -0.04 2.09 2.26 2nwbA1 GLU 9 HB3 -0.18 0.08 0.23 -0.04 1.99 2.08 2nwbA1 GLU 9 HG2 -0.09 -0.05 -0.13 -0.04 2.34 2.03 2nwbA1 GLU 9 HG3 -0.04 -0.02 0.04 -0.04 2.34 2.28 2nwbA1 ALA 10 H -0.10 0.69 -0.03 -0.55 8.40 8.42 2nwbA1 ALA 10 HA -0.05 0.00 0.35 -0.75 4.34 3.89 2nwbA1 ALA 10 HB3 -0.04 0.03 0.08 -0.04 1.41 1.44 2nwbA1 PHE 11 H 0.15 0.41 -0.35 -0.55 8.34 7.99 2nwbA1 PHE 11 HA -0.00 0.03 0.50 -0.75 4.62 4.39 2nwbA1 PHE 11 HB2 -0.10 0.10 0.07 -0.04 3.15 3.18 2nwbA1 PHE 11 HB3 -0.06 0.10 0.11 -0.04 3.06 3.17 2nwbA1 PHE 11 HD2 -0.09 -0.00 0.04 -0.04 7.28 7.18 2nwbA1 PHE 11 HE2 -0.16 -0.02 -0.08 -0.04 7.38 7.08 2nwbA1 PHE 11 HZ -0.12 0.03 -0.14 -0.04 7.32 7.05 2nwbA1 ASP 12 H 0.03 0.45 -0.12 -0.55 8.40 8.21 2nwbA1 ASP 12 HA -0.28 0.03 0.46 -0.75 4.63 4.08 2nwbA1 ASP 12 HB2 -0.07 0.08 0.15 -0.04 2.71 2.82 2nwbA1 ASP 12 HB3 -0.03 0.07 0.17 -0.04 2.70 2.87 2nwbA1 GLU 13 H 0.01 0.73 -0.04 -0.55 8.60 8.75 2nwbA1 GLU 13 HA -0.02 0.05 0.38 -0.75 4.29 3.94 2nwbA1 GLU 13 HB2 0.03 0.10 0.08 -0.04 2.09 2.26 2nwbA1 GLU 13 HB3 0.03 -0.05 -0.02 -0.04 1.99 1.91 2nwbA1 GLU 13 HG2 0.02 -0.02 0.01 -0.04 2.34 2.31 2nwbA1 GLU 13 HG3 0.00 0.06 0.03 -0.04 2.34 2.38 2nwbA1 TRP 14 H 0.22 0.35 -0.47 -0.55 7.97 7.52 2nwbA1 TRP 14 HA -0.00 -0.06 0.49 -0.75 4.62 4.30 2nwbA1 TRP 14 HB2 0.04 0.10 0.16 -0.04 3.23 3.49 2nwbA1 TRP 14 HB3 0.04 0.21 0.21 -0.04 3.23 3.65 2nwbA1 TRP 14 HD1 0.04 0.00 0.04 -0.04 7.22 7.26 2nwbA1 TRP 14 HE1 0.07 -0.00 -0.05 -0.04 10.20 10.17 2nwbA1 TRP 14 HE3 -0.06 0.13 -0.04 -0.04 7.59 7.59 2nwbA1 TRP 14 HZ2 0.18 0.02 0.02 -0.04 7.44 7.62 2nwbA1 TRP 14 HZ3 0.09 0.03 0.01 -0.04 7.13 7.21 2nwbA1 TRP 14 HH2 0.53 0.08 0.06 -0.04 7.19 7.82 2nwbA1 ILE 15 H -0.05 0.57 -0.05 -0.55 8.25 8.18 2nwbA1 ILE 15 HA -0.64 -0.05 0.40 -0.75 4.18 3.13 2nwbA1 ILE 15 HB -0.38 0.15 0.21 -0.04 1.89 1.83 2nwbA1 ILE 15 HG12 -0.56 0.17 0.13 -0.04 1.49 1.19 2nwbA1 ILE 15 HG13 -0.84 -0.08 0.05 -0.04 1.21 0.30 2nwbA1 ILE 15 HG23 -0.53 -0.01 -0.09 -0.04 0.93 0.26 2nwbA1 ILE 15 HD13 -0.89 -0.02 0.03 -0.04 0.88 -0.04 2nwbA1 ARG 16 H -0.17 0.38 -0.41 -0.55 8.46 7.71 2nwbA1 ARG 16 HA -0.17 0.13 0.62 -0.75 4.34 4.16 2nwbA1 ARG 16 HB2 -0.11 0.03 0.04 -0.04 1.90 1.82 2nwbA1 ARG 16 HB3 -0.13 -0.03 0.09 -0.04 1.80 1.69 2nwbA1 ARG 16 HG2 -0.23 -0.03 -0.09 -0.04 1.67 1.29 2nwbA1 ARG 16 HG3 -0.22 0.08 -0.03 -0.04 1.67 1.45 2nwbA1 ARG 16 HD2 -0.15 -0.04 -0.12 -0.04 3.22 2.88 2nwbA1 ARG 16 HD3 -0.28 -0.00 -0.04 -0.04 3.22 2.85 2nwbA1 SER 17 H -0.22 0.33 -0.48 -0.55 8.46 7.55 2nwbA1 SER 17 HA -0.11 0.21 0.93 -0.75 4.49 4.77 2nwbA1 SER 17 HB2 -0.06 -0.05 0.10 -0.04 3.95 3.90 2nwbA1 SER 17 HB3 -0.05 0.08 -0.03 -0.04 3.93 3.89 2nwbA1 ARG 18 H -0.19 0.20 0.21 -0.55 8.46 8.13 2nwbA1 ARG 18 HA -0.13 0.01 0.42 -0.75 4.34 3.89 2nwbA1 ARG 18 HB2 -0.32 0.05 0.08 -0.04 1.90 1.67 2nwbA1 ARG 18 HB3 0.03 -0.02 0.08 -0.04 1.80 1.86 2nwbA1 ARG 18 HG2 0.00 -0.01 0.10 -0.04 1.67 1.72 2nwbA1 ARG 18 HG3 0.08 0.04 0.15 -0.04 1.67 1.90 2nwbA1 ARG 18 HD2 0.16 0.02 0.03 -0.04 3.22 3.39 2nwbA1 ARG 18 HD3 0.30 0.01 0.03 -0.04 3.22 3.51 2nwbA1 PHE 19 H -0.85 0.49 -0.11 -0.55 8.34 7.32 2nwbA1 PHE 19 HA -0.70 -0.03 0.41 -0.75 4.62 3.54 2nwbA1 PHE 19 HB2 -1.71 -0.07 0.00 -0.04 3.15 1.33 2nwbA1 PHE 19 HB3 -0.65 0.26 0.18 -0.04 3.06 2.81 2nwbA1 PHE 19 HD2 -0.31 0.09 0.04 -0.04 7.28 7.06 2nwbA1 PHE 19 HE2 -0.02 -0.01 0.01 -0.04 7.38 7.31 2nwbA1 PHE 19 HZ 0.22 0.17 -0.07 -0.04 7.32 7.60 2nwbA1 VAL 20 H -0.19 0.24 -0.31 -0.55 8.24 7.43 2nwbA1 VAL 20 HA -0.25 0.31 0.35 -0.75 4.13 3.79 2nwbA1 VAL 20 HB -0.13 0.11 -0.03 -0.04 2.12 2.02 2nwbA1 VAL 20 HG13 -0.11 -0.05 -0.34 -0.04 0.97 0.43 2nwbA1 VAL 20 HG23 -0.11 0.07 -0.11 -0.04 0.95 0.77 2nwbA1 GLU 21 H -0.16 0.38 -0.15 -0.55 8.60 8.13 2nwbA1 GLU 21 HA -0.09 -0.02 0.44 -0.75 4.29 3.86 2nwbA1 GLU 21 HB2 -0.09 0.07 0.21 -0.04 2.09 2.23 2nwbA1 GLU 21 HB3 -0.06 -0.05 -0.00 -0.04 1.99 1.84 2nwbA1 GLU 21 HG2 -0.06 -0.03 0.02 -0.04 2.34 2.23 2nwbA1 GLU 21 HG3 -0.08 0.07 -0.00 -0.04 2.34 2.28 2nwbA1 LEU 22 H -0.14 0.77 0.06 -0.55 8.37 8.51 2nwbA1 LEU 22 HA -0.07 -0.06 0.43 -0.75 4.35 3.90 2nwbA1 LEU 22 HB2 -0.13 0.14 0.19 -0.04 1.64 1.81 2nwbA1 LEU 22 HB3 -0.05 -0.03 0.06 -0.04 1.64 1.58 2nwbA1 LEU 22 HG -0.03 0.20 0.10 -0.04 1.64 1.86 2nwbA1 LEU 22 HD13 0.20 -0.02 -0.09 -0.04 0.93 0.98 2nwbA1 LEU 22 HD23 0.03 -0.02 0.04 -0.04 0.89 0.89 2nwbA1 ASN 23 H -0.24 0.61 -0.05 -0.55 8.53 8.30 2nwbA1 ASN 23 HA 0.07 0.00 0.44 -0.75 4.76 4.51 2nwbA1 ASN 23 HB2 -0.25 0.33 0.29 -0.04 2.88 3.20 2nwbA1 ASN 23 HB3 0.05 -0.10 -0.02 -0.04 2.79 2.68 2nwbA1 ASN 23 HD21 -1.81 -0.14 0.07 -0.04 7.03 5.11 2nwbA1 ASN 23 HD22 -1.14 0.29 0.11 -0.04 7.74 6.96 2nwbA1 SER 24 H -0.10 0.69 -0.02 -0.55 8.46 8.49 2nwbA1 SER 24 HA -0.01 -0.04 0.51 -0.75 4.49 4.20 2nwbA1 SER 24 HB2 -0.06 0.11 0.28 -0.04 3.95 4.23 2nwbA1 SER 24 HB3 -0.04 -0.08 0.08 -0.04 3.93 3.84 2nwbA1 GLN 25 H -0.06 0.78 0.08 -0.55 8.47 8.73 2nwbA1 GLN 25 HA -0.05 -0.02 0.44 -0.75 4.36 3.96 2nwbA1 GLN 25 HB2 -0.07 0.14 0.18 -0.04 2.15 2.36 2nwbA1 GLN 25 HB3 -0.07 -0.09 0.06 -0.04 2.02 1.88 2nwbA1 GLN 25 HG2 -0.04 -0.05 0.07 -0.04 2.40 2.33 2nwbA1 GLN 25 HG3 -0.05 0.05 0.13 -0.04 2.39 2.48 2nwbA1 GLN 25 HE21 -0.03 -0.04 -0.05 -0.04 6.97 6.80 2nwbA1 GLN 25 HE22 -0.04 0.00 -0.01 -0.04 7.69 7.60 2nwbA1 LEU 26 H -0.10 0.53 -0.32 -0.55 8.37 7.94 2nwbA1 LEU 26 HA -0.30 -0.09 0.52 -0.75 4.35 3.73 2nwbA1 LEU 26 HB2 -0.10 0.17 0.24 -0.04 1.64 1.91 2nwbA1 LEU 26 HB3 -0.21 0.02 -0.01 -0.04 1.64 1.40 2nwbA1 LEU 26 HG -0.21 -0.06 0.06 -0.04 1.64 1.39 2nwbA1 LEU 26 HD13 -0.72 -0.01 -0.15 -0.04 0.93 0.01 2nwbA1 LEU 26 HD23 -0.25 -0.00 0.08 -0.04 0.89 0.67 2nwbA1 GLU 27 H 0.01 0.59 -0.01 -0.55 8.60 8.64 2nwbA1 GLU 27 HA 0.28 0.08 0.48 -0.75 4.29 4.38 2nwbA1 GLU 27 HB2 0.05 0.07 0.23 -0.04 2.09 2.41 2nwbA1 GLU 27 HB3 0.09 -0.09 0.08 -0.04 1.99 2.04 2nwbA1 GLU 27 HG2 0.22 0.21 0.08 -0.04 2.34 2.82 2nwbA1 GLU 27 HG3 0.17 -0.10 0.07 -0.04 2.34 2.44 2nwbA1 GLN 28 H -0.05 0.40 -0.32 -0.55 8.47 7.96 2nwbA1 GLN 28 HA 0.04 0.01 0.43 -0.75 4.36 4.08 2nwbA1 GLN 28 HB2 -0.03 0.03 0.14 -0.04 2.15 2.25 2nwbA1 GLN 28 HB3 -0.04 0.10 0.13 -0.04 2.02 2.17 2nwbA1 GLN 28 HG2 0.01 -0.01 -0.04 -0.04 2.40 2.31 2nwbA1 GLN 28 HG3 0.02 -0.02 0.07 -0.04 2.39 2.41 2nwbA1 GLN 28 HE21 -0.01 -0.02 0.00 -0.04 6.97 6.90 2nwbA1 GLN 28 HE22 0.01 0.00 0.01 -0.04 7.69 7.67 2nwbA1 LEU 29 H -0.16 0.34 -0.12 -0.55 8.37 7.88 2nwbA1 LEU 29 HA -0.05 -0.00 0.45 -0.75 4.35 4.00 2nwbA1 LEU 29 HB2 -0.39 0.18 0.16 -0.04 1.64 1.55 2nwbA1 LEU 29 HB3 -0.12 -0.08 0.06 -0.04 1.64 1.46 2nwbA1 LEU 29 HG -0.16 0.25 0.19 -0.04 1.64 1.88 2nwbA1 LEU 29 HD13 -0.14 -0.04 0.08 -0.04 0.93 0.80 2nwbA1 LEU 29 HD23 -0.06 -0.02 0.03 -0.04 0.89 0.80 2nwbA1 TYR 30 H -0.31 0.45 -0.08 -0.55 8.29 7.81 2nwbA1 TYR 30 HA 0.02 -0.03 0.35 -0.75 4.56 4.14 2nwbA1 TYR 30 HB2 0.09 0.05 0.12 -0.04 3.06 3.28 2nwbA1 TYR 30 HB3 0.05 0.19 0.05 -0.04 2.98 3.23 2nwbA1 TYR 30 HD2 0.04 -0.03 0.00 -0.04 7.15 7.13 2nwbA1 TYR 30 HE2 0.15 -0.04 -0.07 -0.04 6.85 6.85 2nwbA1 TYR 31 H 0.25 0.42 -0.28 -0.55 8.29 8.13 2nwbA1 TYR 31 HA 0.01 0.06 0.45 -0.75 4.56 4.33 2nwbA1 TYR 31 HB2 0.06 0.16 0.15 -0.04 3.06 3.39 2nwbA1 TYR 31 HB3 0.02 -0.01 0.05 -0.04 2.98 3.00 2nwbA1 TYR 31 HD2 0.04 0.05 -0.05 -0.04 7.15 7.15 2nwbA1 TYR 31 HE2 0.09 -0.03 -0.08 -0.04 6.85 6.78 2nwbA1 GLN 32 H 0.08 0.37 -0.13 -0.55 8.47 8.24 2nwbA1 GLN 32 HA -0.02 -0.01 0.44 -0.75 4.36 4.01 2nwbA1 GLN 32 HB2 0.01 0.13 0.19 -0.04 2.15 2.44 2nwbA1 GLN 32 HB3 -0.00 -0.11 0.04 -0.04 2.02 1.90 2nwbA1 GLN 32 HG2 0.02 -0.07 0.07 -0.04 2.40 2.38 2nwbA1 GLN 32 HG3 0.05 0.14 0.11 -0.04 2.39 2.65 2nwbA1 GLN 32 HE21 -0.00 -0.07 -0.01 -0.04 6.97 6.85 2nwbA1 GLN 32 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 2nwbA1 GLN 33 H 0.01 0.29 -0.35 -0.55 8.47 7.87 2nwbA1 GLN 33 HA -0.02 -0.03 0.35 -0.75 4.36 3.91 2nwbA1 GLN 33 HB2 -0.01 0.18 0.13 -0.04 2.15 2.41 2nwbA1 GLN 33 HB3 -0.01 -0.35 0.21 -0.04 2.02 1.83 2nwbA1 GLN 33 HG2 0.03 -0.07 0.05 -0.04 2.40 2.37 2nwbA1 GLN 33 HG3 0.05 0.26 0.09 -0.04 2.39 2.75 2nwbA1 GLN 33 HE21 0.17 0.67 0.05 -0.04 6.97 7.81 2nwbA1 GLN 33 HE22 0.14 0.30 0.18 -0.04 7.69 8.27 2nwbA1 THR 34 H -0.04 -0.01 0.22 -0.55 8.28 7.90 2nwbA1 THR 34 HA -0.09 0.25 0.69 -0.75 4.39 4.49 2nwbA1 THR 34 HB -0.04 0.02 0.11 -0.04 4.32 4.36 2nwbA1 THR 34 HG23 -0.03 -0.01 0.04 -0.04 1.22 1.18 2nwbA1 ASP 35 H -0.05 -0.08 0.12 -0.55 8.40 7.85 2nwbA1 ASP 35 HA -0.05 0.17 0.57 -0.75 4.63 4.57 2nwbA1 ASP 35 HB2 -0.02 0.02 0.14 -0.04 2.71 2.81 2nwbA1 ASP 35 HB3 -0.02 -0.09 0.15 -0.04 2.70 2.70 2nwbA1 ARG 36 H -0.06 -0.04 -0.08 -0.55 8.46 7.72 2nwbA1 ARG 36 HA -0.06 0.53 0.38 -0.75 4.34 4.44 2nwbA1 ARG 36 HB2 -0.34 0.03 -0.64 -0.04 1.90 0.91 2nwbA1 ARG 36 HB3 -0.67 0.05 0.07 -0.04 1.80 1.21 2nwbA1 ARG 36 HG2 -0.31 -0.11 -0.06 -0.04 1.67 1.15 2nwbA1 ARG 36 HG3 -0.14 0.14 0.08 -0.04 1.67 1.71 2nwbA1 ARG 36 HD2 -1.46 -0.15 0.07 -0.04 3.22 1.64 2nwbA1 ARG 36 HD3 -0.52 0.34 0.02 -0.04 3.22 3.02 2nwbA1 ALA 37 H -0.03 0.14 -0.93 -0.55 8.40 7.03 2nwbA1 ALA 37 HA 0.09 0.25 0.73 -0.75 4.34 4.66 2nwbA1 ALA 37 HB3 0.20 -0.01 0.05 -0.04 1.41 1.61 2nwbA1 ASN 38 H -0.01 -0.11 -0.25 -0.55 8.53 7.62 2nwbA1 ASN 38 HA -0.03 0.11 0.62 -0.75 4.76 4.70 2nwbA1 ASN 38 HB2 -0.00 -0.01 0.06 -0.04 2.88 2.89 2nwbA1 ASN 38 HB3 0.01 -0.07 0.06 -0.04 2.79 2.76 2nwbA1 ASN 38 HD21 0.04 0.31 -0.10 -0.04 7.03 7.23 2nwbA1 ASN 38 HD22 0.05 -0.01 -0.31 -0.04 7.74 7.43 2nwbA1 VAL 39 H -0.04 -0.05 0.20 -0.55 8.24 7.81 2nwbA1 VAL 39 HA 0.08 0.21 0.81 -0.75 4.13 4.48 2nwbA1 VAL 39 HB -0.07 -0.03 -0.05 -0.04 2.12 1.92 2nwbA1 VAL 39 HG13 0.06 -0.02 0.00 -0.04 0.97 0.97 2nwbA1 VAL 39 HG23 -0.45 0.09 -0.22 -0.04 0.95 0.32 2nwbA1 GLN 40 H 0.01 -0.10 0.12 -0.55 8.47 7.95 2nwbA1 GLN 40 HA 0.03 0.09 0.47 -0.75 4.36 4.20 2nwbA1 GLN 40 HB2 0.01 -0.05 0.15 -0.04 2.15 2.22 2nwbA1 GLN 40 HB3 0.02 0.03 -0.06 -0.04 2.02 1.96 2nwbA1 GLN 40 HG2 0.01 0.01 0.03 -0.04 2.40 2.41 2nwbA1 GLN 40 HG3 0.02 -0.03 0.08 -0.04 2.39 2.42 2nwbA1 GLN 40 HE21 0.01 0.09 -0.03 -0.04 6.97 7.00 2nwbA1 GLN 40 HE22 0.02 -0.02 0.01 -0.04 7.69 7.66 2nwbA1 GLU 41 H 0.03 0.11 0.17 -0.55 8.60 8.37 2nwbA1 GLU 41 HA 0.03 -0.05 0.36 -0.75 4.29 3.87 2nwbA1 GLU 41 HB2 0.02 0.05 -0.27 -0.04 2.09 1.85 2nwbA1 GLU 41 HB3 0.02 -0.00 0.27 -0.04 1.99 2.23 2nwbA1 GLU 41 HG2 0.01 0.01 0.03 -0.04 2.34 2.35 2nwbA1 GLU 41 HG3 0.01 -0.02 0.07 -0.04 2.34 2.36 2nwbA1 VAL 42 H 0.06 0.30 -0.08 -0.55 8.24 7.97 2nwbA1 VAL 42 HA 0.01 0.00 0.56 -0.75 4.13 3.95 2nwbA1 VAL 42 HB 0.07 0.15 -0.21 -0.04 2.12 2.09 2nwbA1 VAL 42 HG13 0.26 0.05 -0.36 -0.04 0.97 0.87 2nwbA1 VAL 42 HG23 -0.04 -0.01 -0.12 -0.04 0.95 0.74 2nwbA1 GLY 43 H -0.04 0.18 0.15 -0.55 8.43 8.17 2nwbA1 GLY 43 HA2 -0.06 -0.03 0.39 -0.51 4.01 3.80 2nwbA1 GLY 43 HA3 -0.11 0.20 0.42 -0.51 4.01 4.01 2nwbA1 THR 44 H 0.00 0.08 -0.38 -0.55 8.28 7.44 2nwbA1 THR 44 HA 0.03 0.18 0.33 -0.75 4.39 4.18 2nwbA1 THR 44 HB 0.01 -0.03 0.01 -0.04 4.32 4.26 2nwbA1 THR 44 HG23 0.02 0.02 -0.01 -0.04 1.22 1.21 2nwbA1 GLU 45 H 0.00 0.04 -0.28 -0.55 8.60 7.82 2nwbA1 GLU 45 HA 0.05 0.12 0.47 -0.75 4.29 4.18 2nwbA1 GLU 45 HB2 0.00 -0.05 0.07 -0.04 2.09 2.08 2nwbA1 GLU 45 HB3 0.02 0.05 -0.03 -0.04 1.99 2.00 2nwbA1 GLU 45 HG2 -0.00 -0.05 0.01 -0.04 2.34 2.26 2nwbA1 GLU 45 HG3 -0.00 0.05 0.01 -0.04 2.34 2.36 2nwbA1 LEU 46 H -0.01 0.07 -0.11 -0.55 8.37 7.77 2nwbA1 LEU 46 HA 0.01 0.02 0.45 -0.75 4.35 4.08 2nwbA1 LEU 46 HB2 -0.10 0.16 0.16 -0.04 1.64 1.82 2nwbA1 LEU 46 HB3 -0.08 0.06 0.09 -0.04 1.64 1.66 2nwbA1 LEU 46 HG -0.04 -0.14 0.08 -0.04 1.64 1.49 2nwbA1 LEU 46 HD13 -0.11 0.02 -0.01 -0.04 0.93 0.79 2nwbA1 LEU 46 HD23 -0.03 0.01 0.02 -0.04 0.89 0.85 2nwbA1 LYS 47 H -0.01 0.59 -0.16 -0.55 8.42 8.29 2nwbA1 LYS 47 HA -0.02 0.04 0.44 -0.75 4.32 4.03 2nwbA1 LYS 47 HB2 0.05 0.05 0.13 -0.04 1.87 2.06 2nwbA1 LYS 47 HB3 0.06 -0.02 0.01 -0.04 1.79 1.80 2nwbA1 LYS 47 HG2 -0.05 -0.04 0.05 -0.04 1.46 1.38 2nwbA1 LYS 47 HG3 -0.04 0.11 0.05 -0.04 1.46 1.54 2nwbA1 LYS 47 HD2 0.06 -0.14 -0.01 -0.04 1.69 1.55 2nwbA1 LYS 47 HD3 0.09 0.10 0.03 -0.04 1.68 1.85 2nwbA1 LYS 47 HE2 0.21 -0.01 0.09 -0.04 2.99 3.24 2nwbA1 LYS 47 HE3 0.10 0.06 0.06 -0.04 2.99 3.17 2nwbA1 HIS 48 H 0.14 0.43 -0.13 -0.55 8.41 8.31 2nwbA1 HIS 48 HA 0.05 0.04 0.44 -0.75 4.63 4.40 2nwbA1 HIS 48 HB2 0.02 0.04 0.16 -0.04 3.26 3.45 2nwbA1 HIS 48 HB3 0.02 0.13 0.20 -0.04 3.20 3.52 2nwbA1 HIS 48 HD2 0.03 0.01 -0.12 -0.04 6.97 6.84 2nwbA1 HIS 48 HE1 0.01 0.00 0.01 -0.04 7.75 7.74 2nwbA1 THR 49 H 0.10 0.42 -0.23 -0.55 8.28 8.02 2nwbA1 THR 49 HA -0.03 0.00 0.45 -0.75 4.39 4.05 2nwbA1 THR 49 HB 0.09 0.12 0.15 -0.04 4.32 4.64 2nwbA1 THR 49 HG23 0.13 -0.02 -0.05 -0.04 1.22 1.24 2nwbA1 LEU 50 H 0.11 0.60 -0.03 -0.55 8.37 8.51 2nwbA1 LEU 50 HA 0.52 -0.02 0.42 -0.75 4.35 4.51 2nwbA1 LEU 50 HB2 0.13 0.03 0.14 -0.04 1.64 1.90 2nwbA1 LEU 50 HB3 0.16 0.10 0.18 -0.04 1.64 2.04 2nwbA1 LEU 50 HG 0.47 -0.01 -0.15 -0.04 1.64 1.90 2nwbA1 LEU 50 HD13 0.55 -0.02 0.07 -0.04 0.93 1.50 2nwbA1 LEU 50 HD23 0.17 0.01 -0.05 -0.04 0.89 0.97 2nwbA1 GLU 51 H 0.12 0.67 -0.08 -0.55 8.60 8.76 2nwbA1 GLU 51 HA 0.32 -0.00 0.41 -0.75 4.29 4.26 2nwbA1 GLU 51 HB2 0.09 0.06 0.12 -0.04 2.09 2.31 2nwbA1 GLU 51 HB3 0.02 0.07 0.17 -0.04 1.99 2.20 2nwbA1 GLU 51 HG2 0.05 -0.05 -0.20 -0.04 2.34 2.10 2nwbA1 GLU 51 HG3 0.10 -0.06 0.02 -0.04 2.34 2.36 2nwbA1 SER 52 H -0.13 0.70 -0.09 -0.55 8.46 8.39 2nwbA1 SER 52 HA -0.12 -0.02 0.45 -0.75 4.49 4.04 2nwbA1 SER 52 HB2 -0.55 0.03 0.17 -0.04 3.95 3.56 2nwbA1 SER 52 HB3 -0.27 0.03 0.25 -0.04 3.93 3.89 2nwbA1 GLU 53 H -0.06 0.75 0.08 -0.55 8.60 8.83 2nwbA1 GLU 53 HA -0.25 -0.02 0.44 -0.75 4.29 3.71 2nwbA1 GLU 53 HB2 0.10 0.11 0.13 -0.04 2.09 2.39 2nwbA1 GLU 53 HB3 -0.37 -0.07 0.03 -0.04 1.99 1.54 2nwbA1 GLU 53 HG2 -0.01 -0.05 0.06 -0.04 2.34 2.29 2nwbA1 GLU 53 HG3 0.05 0.09 0.15 -0.04 2.34 2.58 2nwbA1 GLY 54 H -0.32 0.55 -0.18 -0.55 8.43 7.94 2nwbA1 GLY 54 HA2 -1.44 -0.01 0.43 -0.51 4.01 2.47 2nwbA1 GLY 54 HA3 -0.96 0.13 0.33 -0.51 4.01 2.99 2nwbA1 ARG 55 H -0.27 0.66 -0.06 -0.55 8.46 8.23 2nwbA1 ARG 55 HA -0.33 -0.08 0.40 -0.75 4.34 3.58 2nwbA1 ARG 55 HB2 0.00 0.08 0.18 -0.04 1.90 2.12 2nwbA1 ARG 55 HB3 -0.12 0.15 0.21 -0.04 1.80 2.00 2nwbA1 ARG 55 HG2 -0.10 -0.00 -0.20 -0.04 1.67 1.32 2nwbA1 ARG 55 HG3 -0.06 -0.18 0.07 -0.04 1.67 1.45 2nwbA1 ARG 55 HD2 -0.02 -0.05 0.02 -0.04 3.22 3.13 2nwbA1 ARG 55 HD3 0.01 0.01 0.04 -0.04 3.22 3.24 2nwbA1 GLU 56 H -0.27 0.59 -0.09 -0.55 8.60 8.28 2nwbA1 GLU 56 HA -0.18 -0.01 0.42 -0.75 4.29 3.77 2nwbA1 GLU 56 HB2 -0.24 0.15 0.16 -0.04 2.09 2.12 2nwbA1 GLU 56 HB3 -0.16 -0.04 -0.01 -0.04 1.99 1.74 2nwbA1 GLU 56 HG2 -0.13 0.14 0.08 -0.04 2.34 2.39 2nwbA1 GLU 56 HG3 -0.10 -0.02 0.02 -0.04 2.34 2.19 2nwbA1 LEU 57 H -0.49 0.51 -0.15 -0.55 8.37 7.70 2nwbA1 LEU 57 HA -0.27 -0.00 0.45 -0.75 4.35 3.78 2nwbA1 LEU 57 HB2 -0.72 0.19 0.20 -0.04 1.64 1.26 2nwbA1 LEU 57 HB3 -0.48 -0.07 -0.01 -0.04 1.64 1.05 2nwbA1 LEU 57 HG -0.35 0.01 0.04 -0.04 1.64 1.30 2nwbA1 LEU 57 HD13 -0.47 -0.00 -0.02 -0.04 0.93 0.39 2nwbA1 LEU 57 HD23 -0.06 -0.03 -0.12 -0.04 0.89 0.63 2nwbA1 VAL 58 H -0.65 0.58 -0.12 -0.55 8.24 7.50 2nwbA1 VAL 58 HA -0.63 0.03 0.47 -0.75 4.13 3.25 2nwbA1 VAL 58 HB -0.40 0.11 0.17 -0.04 2.12 1.95 2nwbA1 VAL 58 HG13 -0.18 -0.05 -0.25 -0.04 0.97 0.46 2nwbA1 VAL 58 HG23 -0.81 0.05 0.00 -0.04 0.95 0.15 2nwbA1 LYS 59 H -0.26 0.80 -0.01 -0.55 8.42 8.40 2nwbA1 LYS 59 HA -0.12 -0.05 0.37 -0.75 4.32 3.77 2nwbA1 LYS 59 HB2 -0.13 0.07 0.12 -0.04 1.87 1.89 2nwbA1 LYS 59 HB3 -0.13 0.14 0.10 -0.04 1.79 1.86 2nwbA1 LYS 59 HG2 -0.07 0.01 -0.04 -0.04 1.46 1.31 2nwbA1 LYS 59 HG3 -0.07 -0.07 0.06 -0.04 1.46 1.35 2nwbA1 LYS 59 HD2 -0.07 -0.03 -0.01 -0.04 1.69 1.55 2nwbA1 LYS 59 HD3 -0.07 0.02 -0.01 -0.04 1.68 1.58 2nwbA1 LYS 59 HE2 -0.04 0.01 -0.01 -0.04 2.99 2.91 2nwbA1 LYS 59 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.91 2nwbA1 ALA 60 H -0.18 0.40 -0.39 -0.55 8.40 7.68 2nwbA1 ALA 60 HA -0.08 0.04 0.44 -0.75 4.34 3.99 2nwbA1 ALA 60 HB3 -0.09 0.05 0.10 -0.04 1.41 1.43 2nwbA1 LEU 61 H -0.17 0.36 -0.29 -0.55 8.37 7.72 2nwbA1 LEU 61 HA -0.06 -0.01 0.48 -0.75 4.35 4.01 2nwbA1 LEU 61 HB2 -0.17 0.18 0.20 -0.04 1.64 1.80 2nwbA1 LEU 61 HB3 -0.08 -0.04 -0.01 -0.04 1.64 1.46 2nwbA1 LEU 61 HG -0.15 0.14 0.03 -0.04 1.64 1.62 2nwbA1 LEU 61 HD13 -0.19 -0.02 -0.03 -0.04 0.93 0.65 2nwbA1 LEU 61 HD23 -0.01 -0.02 -0.31 -0.04 0.89 0.51 2nwbA1 LEU 62 H -0.10 0.54 -0.03 -0.55 8.37 8.23 2nwbA1 LEU 62 HA -0.04 0.03 0.34 -0.75 4.35 3.92 2nwbA1 LEU 62 HB2 -0.07 0.05 0.08 -0.04 1.64 1.66 2nwbA1 LEU 62 HB3 -0.04 0.06 -0.03 -0.04 1.64 1.58 2nwbA1 LEU 62 HG -0.02 -0.02 0.03 -0.04 1.64 1.59 2nwbA1 LEU 62 HD13 -0.01 -0.04 0.03 -0.04 0.93 0.87 2nwbA1 LEU 62 HD23 0.03 0.00 0.02 -0.04 0.89 0.91 2nwbA1 ASP 63 H -0.05 0.23 -0.63 -0.55 8.40 7.41 2nwbA1 ASP 63 HA -0.02 0.04 0.46 -0.75 4.63 4.36 2nwbA1 ASP 63 HB2 -0.04 0.06 0.11 -0.04 2.71 2.79 2nwbA1 ASP 63 HB3 -0.04 0.13 0.09 -0.04 2.70 2.84 2nwbA1 GLU 64 H -0.03 0.27 -0.14 -0.55 8.60 8.16 2nwbA1 GLU 64 HA -0.01 -0.03 0.34 -0.75 4.29 3.83 2nwbA1 GLU 64 HB2 -0.03 0.17 0.05 -0.04 2.09 2.24 2nwbA1 GLU 64 HB3 -0.01 -0.05 0.03 -0.04 1.99 1.91 2nwbA1 GLU 64 HG2 -0.01 -0.05 0.07 -0.04 2.34 2.31 2nwbA1 GLU 64 HG3 -0.03 0.18 0.18 -0.04 2.34 2.63 2nwbA1 GLY 65 H -0.01 0.15 -0.77 -0.55 8.43 7.25 2nwbA1 GLY 65 HA2 0.05 0.03 0.22 -0.51 4.01 3.81 2nwbA1 GLY 65 HA3 0.04 0.01 0.39 -0.51 4.01 3.93 2nwbA1 ASN 66 H 0.09 0.07 0.16 -0.55 8.53 8.29 2nwbA1 ASN 66 HA 0.07 0.01 0.40 -0.75 4.76 4.48 2nwbA1 ASN 66 HB2 0.06 -0.00 0.13 -0.04 2.88 3.03 2nwbA1 ASN 66 HB3 0.07 -0.00 -0.05 -0.04 2.79 2.77 2nwbA1 ASN 66 HD21 0.05 0.00 0.02 -0.04 7.03 7.06 2nwbA1 ASN 66 HD22 0.06 -0.01 0.01 -0.04 7.74 7.76 2nwbA1 THR 67 H -0.03 0.25 0.24 -0.55 8.28 8.19 2nwbA1 THR 67 HA 0.00 0.15 0.70 -0.75 4.39 4.49 2nwbA1 THR 67 HB -0.01 -0.11 0.00 -0.04 4.32 4.16 2nwbA1 THR 67 HG23 -0.02 0.07 -0.30 -0.04 1.22 0.93 2nwbA1 ASP 68 H 0.01 0.23 -0.01 -0.55 8.40 8.09 2nwbA1 ASP 68 HA 0.02 0.17 0.89 -0.75 4.63 4.96 2nwbA1 ASP 68 HB2 0.03 0.06 -0.12 -0.04 2.71 2.64 2nwbA1 ASP 68 HB3 0.02 0.03 0.19 -0.04 2.70 2.90 2nwbA1 GLU 69 H 0.01 0.22 -0.07 -0.55 8.60 8.21 2nwbA1 GLU 69 HA 0.02 0.20 0.69 -0.75 4.29 4.45 2nwbA1 GLU 69 HB2 0.01 -0.02 0.01 -0.04 2.09 2.05 2nwbA1 GLU 69 HB3 0.02 0.02 0.16 -0.04 1.99 2.14 2nwbA1 GLU 69 HG2 0.00 -0.05 -0.08 -0.04 2.34 2.17 2nwbA1 GLU 69 HG3 0.01 0.03 -0.02 -0.04 2.34 2.32 2nwbA1 GLY 70 H 0.04 0.05 -0.32 -0.55 8.43 7.66 2nwbA1 GLY 70 HA2 0.08 0.09 0.33 -0.51 4.01 3.99 2nwbA1 GLY 70 HA3 0.06 0.22 0.82 -0.51 4.01 4.61 2nwbA1 PHE 71 H 0.21 0.21 0.15 -0.55 8.34 8.36 2nwbA1 PHE 71 HA 0.05 0.12 0.36 -0.75 4.62 4.40 2nwbA1 PHE 71 HB2 0.00 0.08 0.16 -0.04 3.15 3.35 2nwbA1 PHE 71 HB3 -0.00 -0.03 0.14 -0.04 3.06 3.12 2nwbA1 PHE 71 HD2 -0.03 0.02 -0.05 -0.04 7.28 7.17 2nwbA1 PHE 71 HE2 -0.29 0.12 -0.02 -0.04 7.38 7.16 2nwbA1 PHE 71 HZ -0.55 0.03 -0.01 -0.04 7.32 6.76 2nwbA1 ASP 72 H 0.17 0.12 -0.11 -0.55 8.40 8.03 2nwbA1 ASP 72 HA 0.06 0.10 0.39 -0.75 4.63 4.42 2nwbA1 ASP 72 HB2 0.10 -0.00 0.05 -0.04 2.71 2.81 2nwbA1 ASP 72 HB3 0.11 0.07 -0.05 -0.04 2.70 2.79 2nwbA1 SER 73 H 0.03 0.16 -0.33 -0.55 8.46 7.77 2nwbA1 SER 73 HA 0.02 0.09 0.45 -0.75 4.49 4.30 2nwbA1 SER 73 HB2 0.02 0.05 0.04 -0.04 3.95 4.02 2nwbA1 SER 73 HB3 0.01 0.07 -0.11 -0.04 3.93 3.86 2nwbA1 ALA 74 H -0.04 0.49 -0.14 -0.55 8.40 8.16 2nwbA1 ALA 74 HA -0.05 0.02 0.34 -0.75 4.34 3.90 2nwbA1 ALA 74 HB3 -0.06 0.02 0.03 -0.04 1.41 1.35 2nwbA1 PHE 75 H -0.19 0.67 -0.10 -0.55 8.34 8.16 2nwbA1 PHE 75 HA -0.15 0.04 0.33 -0.75 4.62 4.09 2nwbA1 PHE 75 HB2 -1.09 0.08 0.09 -0.04 3.15 2.19 2nwbA1 PHE 75 HB3 -0.31 0.04 0.07 -0.04 3.06 2.81 2nwbA1 PHE 75 HD2 -0.11 0.05 -0.11 -0.04 7.28 7.08 2nwbA1 PHE 75 HE2 -0.21 0.03 -0.16 -0.04 7.38 7.00 2nwbA1 PHE 75 HZ -0.50 -0.10 -0.12 -0.04 7.32 6.56 2nwbA1 ASP 76 H 0.03 0.45 -0.31 -0.55 8.40 8.02 2nwbA1 ASP 76 HA -0.01 0.05 0.45 -0.75 4.63 4.37 2nwbA1 ASP 76 HB2 0.05 0.24 0.22 -0.04 2.71 3.17 2nwbA1 ASP 76 HB3 -0.01 0.03 0.08 -0.04 2.70 2.76 2nwbA1 LEU 77 H -0.06 0.53 -0.12 -0.55 8.37 8.18 2nwbA1 LEU 77 HA -0.06 0.00 0.47 -0.75 4.35 4.01 2nwbA1 LEU 77 HB2 -0.02 -0.02 0.10 -0.04 1.64 1.66 2nwbA1 LEU 77 HB3 -0.05 0.14 0.17 -0.04 1.64 1.87 2nwbA1 LEU 77 HG -0.01 0.01 -0.30 -0.04 1.64 1.30 2nwbA1 LEU 77 HD13 0.11 -0.03 0.02 -0.04 0.93 0.99 2nwbA1 LEU 77 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.76 2nwbA1 LEU 78 H -0.12 0.68 -0.10 -0.55 8.37 8.28 2nwbA1 LEU 78 HA -0.08 -0.03 0.31 -0.75 4.35 3.80 2nwbA1 LEU 78 HB2 -0.07 -0.04 0.02 -0.04 1.64 1.51 2nwbA1 LEU 78 HB3 -0.19 0.12 0.08 -0.04 1.64 1.62 2nwbA1 LEU 78 HG -0.14 0.01 -0.34 -0.04 1.64 1.13 2nwbA1 LEU 78 HD13 -0.04 -0.04 -0.06 -0.04 0.93 0.75 2nwbA1 LEU 78 HD23 0.01 0.05 -0.10 -0.04 0.89 0.81 2nwbA1 GLY 79 H -0.46 0.47 -0.44 -0.55 8.43 7.45 2nwbA1 GLY 79 HA2 -1.28 -0.04 0.37 -0.51 4.01 2.55 2nwbA1 GLY 79 HA3 -0.91 0.11 0.30 -0.51 4.01 3.01 2nwbA1 ASN 80 H -0.28 0.48 -0.08 -0.55 8.53 8.10 2nwbA1 ASN 80 HA -0.42 0.03 0.46 -0.75 4.76 4.07 2nwbA1 ASN 80 HB2 -0.32 0.11 0.17 -0.04 2.88 2.80 2nwbA1 ASN 80 HB3 -1.13 -0.05 -0.00 -0.04 2.79 1.57 2nwbA1 ASN 80 HD21 -0.24 -0.02 0.02 -0.04 7.03 6.75 2nwbA1 ASN 80 HD22 -0.31 -0.03 -0.03 -0.04 7.74 7.33 2nwbA1 VAL 81 H 0.01 0.57 -0.13 -0.55 8.24 8.14 2nwbA1 VAL 81 HA 0.37 -0.03 0.38 -0.75 4.13 4.09 2nwbA1 VAL 81 HB 0.04 0.18 0.08 -0.04 2.12 2.38 2nwbA1 VAL 81 HG13 0.11 -0.03 -0.06 -0.04 0.97 0.95 2nwbA1 VAL 81 HG23 0.11 0.03 -0.03 -0.04 0.95 1.02 2nwbA1 GLY 82 H -0.07 0.61 -0.29 -0.55 8.43 8.14 2nwbA1 GLY 82 HA2 0.19 0.03 0.44 -0.51 4.01 4.16 2nwbA1 GLY 82 HA3 0.11 0.02 0.22 -0.51 4.01 3.85 2nwbA1 LEU 83 H -0.14 0.67 -0.11 -0.55 8.37 8.26 2nwbA1 LEU 83 HA -0.09 0.02 0.45 -0.75 4.35 3.97 2nwbA1 LEU 83 HB2 -0.38 0.16 0.23 -0.04 1.64 1.61 2nwbA1 LEU 83 HB3 -0.54 -0.02 -0.02 -0.04 1.64 1.02 2nwbA1 LEU 83 HG -1.07 -0.03 -0.07 -0.04 1.64 0.43 2nwbA1 LEU 83 HD13 -0.78 0.00 -0.09 -0.04 0.93 0.02 2nwbA1 LEU 83 HD23 -0.48 0.00 -0.13 -0.04 0.89 0.24 2nwbA1 TYR 84 H 0.09 0.66 -0.12 -0.55 8.29 8.37 2nwbA1 TYR 84 HA 0.29 0.01 0.44 -0.75 4.56 4.54 2nwbA1 TYR 84 HB2 0.30 -0.02 0.11 -0.04 3.06 3.41 2nwbA1 TYR 84 HB3 0.20 0.15 0.21 -0.04 2.98 3.50 2nwbA1 TYR 84 HD2 0.33 0.04 0.01 -0.04 7.15 7.49 2nwbA1 TYR 84 HE2 0.09 0.04 -0.02 -0.04 6.85 6.92 2nwbA1 MET 85 H 0.09 0.66 -0.02 -0.55 8.47 8.65 2nwbA1 MET 85 HA -0.46 -0.06 0.38 -0.75 4.52 3.63 2nwbA1 MET 85 HB2 -0.07 0.07 0.15 -0.04 2.15 2.25 2nwbA1 MET 85 HB3 -0.62 0.01 -0.01 -0.04 2.03 1.36 2nwbA1 MET 85 HG2 -0.08 -0.12 0.01 -0.04 2.63 2.40 2nwbA1 MET 85 HG3 0.14 0.14 0.07 -0.04 2.56 2.86 2nwbA1 MET 85 HE3 0.10 0.00 0.03 -0.04 2.10 2.19 2nwbA1 ALA 86 H 0.03 0.63 -0.24 -0.55 8.40 8.27 2nwbA1 ALA 86 HA -0.09 0.03 0.39 -0.75 4.34 3.91 2nwbA1 ALA 86 HB3 0.34 0.07 0.18 -0.04 1.41 1.95 2nwbA1 ALA 87 H 0.23 0.52 -0.16 -0.55 8.40 8.44 2nwbA1 ALA 87 HA 0.17 0.04 0.51 -0.75 4.34 4.30 2nwbA1 ALA 87 HB3 0.39 0.02 0.15 -0.04 1.41 1.93 2nwbA1 CYS 88 H -0.10 0.53 -0.04 -0.55 8.50 8.34 2nwbA1 CYS 88 HA 0.03 -0.05 0.32 -0.75 4.58 4.13 2nwbA1 CYS 88 HB2 -0.29 0.21 0.09 -0.04 2.97 2.93 2nwbA1 CYS 88 HB3 -0.13 -0.09 -0.08 -0.04 2.97 2.62 2nwbA1 ARG 89 H -0.20 0.41 -0.52 -0.55 8.46 7.60 2nwbA1 ARG 89 HA -0.07 0.12 0.55 -0.75 4.34 4.18 2nwbA1 ARG 89 HB2 -0.13 -0.11 -0.01 -0.04 1.90 1.61 2nwbA1 ARG 89 HB3 -0.07 0.20 0.14 -0.04 1.80 2.03 2nwbA1 ARG 89 HG2 0.21 0.01 -0.35 -0.04 1.67 1.49 2nwbA1 ARG 89 HG3 -0.01 0.03 -0.34 -0.04 1.67 1.31 2nwbA1 ARG 89 HD2 0.00 0.19 0.25 -0.04 3.22 3.62 2nwbA1 ARG 89 HD3 0.12 -0.19 -0.02 -0.04 3.22 3.09 2nwbA1 ARG 90 H -0.24 0.51 0.06 -0.55 8.46 8.23 2nwbA1 ARG 90 HA -0.35 0.11 0.50 -0.75 4.34 3.84 2nwbA1 ARG 90 HB2 -0.74 0.05 0.20 -0.04 1.90 1.37 2nwbA1 ARG 90 HB3 -0.90 -0.00 0.23 -0.04 1.80 1.08 2nwbA1 ARG 90 HG2 -0.73 0.03 -0.07 -0.04 1.67 0.86 2nwbA1 ARG 90 HG3 -1.97 -0.11 -0.30 -0.04 1.67 -0.76 2nwbA1 ARG 90 HD2 -1.30 -0.08 -0.12 -0.04 3.22 1.68 2nwbA1 ARG 90 HD3 -0.75 0.03 -0.65 -0.04 3.22 1.82 2nwbA1 HIS 91 H -0.29 0.53 -0.12 -0.55 8.41 7.99 2nwbA1 HIS 91 HA -0.08 0.14 0.51 -0.75 4.63 4.44 2nwbA1 HIS 91 HB2 0.01 -0.04 0.05 -0.04 3.26 3.24 2nwbA1 HIS 91 HB3 0.07 -0.05 0.15 -0.04 3.20 3.33 2nwbA1 HIS 91 HD2 0.06 -0.07 -0.16 -0.04 6.97 6.75 2nwbA1 HIS 91 HE1 0.24 0.03 -0.03 -0.04 7.75 7.94 2nwbA1 GLU 92 H -0.07 0.52 -0.78 -0.55 8.60 7.73 2nwbA1 GLU 92 HA -0.03 0.16 0.27 -0.75 4.29 3.94 2nwbA1 GLU 92 HB2 0.02 0.16 0.05 -0.04 2.09 2.28 2nwbA1 GLU 92 HB3 -0.00 -0.12 0.11 -0.04 1.99 1.93 2nwbA1 GLU 92 HG2 -0.07 0.13 -0.35 -0.04 2.34 2.01 2nwbA1 GLU 92 HG3 -0.03 -0.18 -0.15 -0.04 2.34 1.94 2nwbA1 ILE 93 H 0.04 0.30 -0.38 -0.55 8.25 7.66 2nwbA1 ILE 93 HA 0.04 -0.00 0.40 -0.75 4.18 3.86 2nwbA1 ILE 93 HB 0.00 0.05 0.10 -0.04 1.89 2.00 2nwbA1 ILE 93 HG12 0.07 -0.05 -0.00 -0.04 1.49 1.47 2nwbA1 ILE 93 HG13 0.11 0.10 -0.05 -0.04 1.21 1.33 2nwbA1 ILE 93 HG23 0.02 -0.04 -0.01 -0.04 0.93 0.86 2nwbA1 ILE 93 HD13 0.09 -0.05 0.04 -0.04 0.88 0.92 2nwbA1 THR 94 H -0.02 0.41 -0.33 -0.55 8.28 7.80 2nwbA1 THR 94 HA 0.01 0.08 0.58 -0.75 4.39 4.30 2nwbA1 THR 94 HB -0.03 -0.01 -0.18 -0.04 4.32 4.06 2nwbA1 THR 94 HG23 -0.10 0.00 -0.32 -0.04 1.22 0.76 2nwbA1 GLU 95 H 0.02 0.21 0.03 -0.55 8.60 8.32 2nwbA1 GLU 95 HA 0.03 0.28 0.77 -0.75 4.29 4.62 2nwbA1 GLU 95 HB2 0.01 0.10 -0.25 -0.04 2.09 1.90 2nwbA1 GLU 95 HB3 0.01 -0.10 0.02 -0.04 1.99 1.88 2nwbA1 GLU 95 HG2 0.00 0.15 0.13 -0.04 2.34 2.58 2nwbA1 GLU 95 HG3 -0.00 0.03 -0.00 -0.04 2.34 2.32 2nwbA1 PRO 96 HA 0.05 0.06 0.37 -0.51 4.44 4.40 2nwbA1 PRO 96 HB2 0.03 0.06 -0.11 -0.04 2.28 2.22 2nwbA1 PRO 96 HB3 0.06 -0.05 -0.09 -0.04 2.02 1.91 2nwbA1 PRO 96 HG2 0.03 -0.13 0.10 -0.04 2.03 1.98 2nwbA1 PRO 96 HG3 0.05 0.25 -0.02 -0.04 2.03 2.27 2nwbA1 PRO 96 HD2 0.04 0.18 0.25 -0.04 3.68 4.11 2nwbA1 PRO 96 HD3 0.09 0.19 0.19 -0.04 3.65 4.09 2nwbA1 THR 97 H 0.02 0.17 -0.06 -0.55 8.28 7.86 2nwbA1 THR 97 HA 0.01 0.14 0.41 -0.75 4.39 4.19 2nwbA1 THR 97 HB 0.01 0.02 0.13 -0.04 4.32 4.43 2nwbA1 THR 97 HG23 0.01 -0.00 0.01 -0.04 1.22 1.20 2nwbA1 ARG 98 H 0.02 0.13 -0.85 -0.55 8.46 7.21 2nwbA1 ARG 98 HA 0.01 0.13 0.77 -0.75 4.34 4.50 2nwbA1 ARG 98 HB2 0.01 -0.05 -0.05 -0.04 1.90 1.76 2nwbA1 ARG 98 HB3 0.02 0.15 0.03 -0.04 1.80 1.96 2nwbA1 ARG 98 HG2 0.02 -0.00 -0.17 -0.04 1.67 1.47 2nwbA1 ARG 98 HG3 0.01 -0.03 0.07 -0.04 1.67 1.67 2nwbA1 ARG 98 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.14 2nwbA1 ARG 98 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.15 2nwbA1 GLU 99 H 0.02 0.27 -0.01 -0.55 8.60 8.34 2nwbA1 GLU 99 HA 0.02 0.16 0.94 -0.75 4.29 4.65 2nwbA1 GLU 99 HB2 0.04 -0.01 -0.11 -0.04 2.09 1.97 2nwbA1 GLU 99 HB3 0.03 0.07 0.15 -0.04 1.99 2.21 2nwbA1 GLU 99 HG2 0.03 -0.00 -0.00 -0.04 2.34 2.32 2nwbA1 GLU 99 HG3 0.03 -0.03 -0.17 -0.04 2.34 2.12 2nwbA1 THR 100 H 0.02 -0.01 0.23 -0.55 8.28 7.97 2nwbA1 THR 100 HA 0.02 0.20 0.81 -0.75 4.39 4.67 2nwbA1 THR 100 HB 0.01 0.03 -0.00 -0.04 4.32 4.32 2nwbA1 THR 100 HG23 0.02 -0.00 0.01 -0.04 1.22 1.21 2nwbA1 THR 101 H 0.03 0.03 0.22 -0.55 8.28 8.01 2nwbA1 THR 101 HA 0.04 0.20 0.67 -0.75 4.39 4.55 2nwbA1 THR 101 HB 0.03 0.02 -0.19 -0.04 4.32 4.13 2nwbA1 THR 101 HG23 0.03 0.01 -0.19 -0.04 1.22 1.02 2nwbA1 SER 102 H 0.07 0.63 0.08 -0.55 8.46 8.69 2nwbA1 SER 102 HA 0.06 0.10 0.40 -0.75 4.49 4.30 2nwbA1 SER 102 HB2 0.12 0.14 -0.16 -0.04 3.95 4.01 2nwbA1 SER 102 HB3 0.08 -0.15 0.05 -0.04 3.93 3.88 2nwbA1 PRO 103 HA 0.03 0.12 0.58 -0.51 4.44 4.66 2nwbA1 PRO 103 HB2 0.03 0.02 0.09 -0.04 2.28 2.37 2nwbA1 PRO 103 HB3 0.03 0.06 0.13 -0.04 2.02 2.19 2nwbA1 PRO 103 HG2 0.02 0.01 0.04 -0.04 2.03 2.05 2nwbA1 PRO 103 HG3 0.02 0.15 0.15 -0.04 2.03 2.30 2nwbA1 PRO 103 HD2 0.04 0.07 0.21 -0.04 3.68 3.96 2nwbA1 PRO 103 HD3 0.04 0.23 0.20 -0.04 3.65 4.08 2nwbA1 LEU 104 H 0.04 0.16 -0.23 -0.55 8.37 7.78 2nwbA1 LEU 104 HA 0.05 0.13 0.66 -0.75 4.35 4.44 2nwbA1 LEU 104 HB2 0.05 -0.00 0.17 -0.04 1.64 1.82 2nwbA1 LEU 104 HB3 0.09 -0.05 0.08 -0.04 1.64 1.71 2nwbA1 LEU 104 HG -0.00 -0.01 0.01 -0.04 1.64 1.59 2nwbA1 LEU 104 HD13 -0.15 0.03 -0.03 -0.04 0.93 0.74 2nwbA1 LEU 104 HD23 0.01 0.03 -0.13 -0.04 0.89 0.77 2nwbA1 LEU 105 H 0.03 0.40 -0.04 -0.55 8.37 8.21 2nwbA1 LEU 105 HA 0.04 0.09 0.29 -0.75 4.35 4.02 2nwbA1 LEU 105 HB2 0.01 -0.06 0.12 -0.04 1.64 1.67 2nwbA1 LEU 105 HB3 0.02 0.02 -0.01 -0.04 1.64 1.63 2nwbA1 LEU 105 HG 0.02 0.15 0.04 -0.04 1.64 1.81 2nwbA1 LEU 105 HD13 0.01 0.00 0.02 -0.04 0.93 0.92 2nwbA1 LEU 105 HD23 0.03 0.01 -0.07 -0.04 0.89 0.81 2nwbA1 GLU 106 H 0.01 0.14 -0.01 -0.55 8.60 8.19 2nwbA1 GLU 106 HA -0.01 0.11 0.42 -0.75 4.29 4.06 2nwbA1 GLU 106 HB2 -0.04 -0.05 0.09 -0.04 2.09 2.05 2nwbA1 GLU 106 HB3 -0.07 0.04 -0.10 -0.04 1.99 1.82 2nwbA1 GLU 106 HG2 -0.06 0.04 0.04 -0.04 2.34 2.32 2nwbA1 GLU 106 HG3 -0.03 0.04 0.03 -0.04 2.34 2.34 2nwbA1 ALA 107 H 0.04 0.08 -0.19 -0.55 8.40 7.79 2nwbA1 ALA 107 HA 0.02 0.04 0.35 -0.75 4.34 3.99 2nwbA1 ALA 107 HB3 0.19 0.04 0.04 -0.04 1.41 1.63 2nwbA1 SER 108 H 0.06 0.45 -0.28 -0.55 8.46 8.15 2nwbA1 SER 108 HA 0.09 0.07 0.43 -0.75 4.49 4.33 2nwbA1 SER 108 HB2 0.06 0.19 0.18 -0.04 3.95 4.35 2nwbA1 SER 108 HB3 0.08 -0.04 -0.03 -0.04 3.93 3.90 2nwbA1 ALA 109 H 0.04 0.54 -0.03 -0.55 8.40 8.40 2nwbA1 ALA 109 HA 0.05 0.00 0.40 -0.75 4.34 4.04 2nwbA1 ALA 109 HB3 0.04 0.02 0.12 -0.04 1.41 1.55 2nwbA1 LEU 110 H 0.03 0.57 -0.11 -0.55 8.37 8.31 2nwbA1 LEU 110 HA 0.04 0.02 0.35 -0.75 4.35 4.01 2nwbA1 LEU 110 HB2 -0.03 0.02 0.06 -0.04 1.64 1.65 2nwbA1 LEU 110 HB3 -0.01 0.07 0.11 -0.04 1.64 1.76 2nwbA1 LEU 110 HG -0.03 -0.02 -0.22 -0.04 1.64 1.32 2nwbA1 LEU 110 HD13 -0.08 -0.01 -0.08 -0.04 0.93 0.72 2nwbA1 LEU 110 HD23 -0.08 -0.00 -0.05 -0.04 0.89 0.71 2nwbA1 ALA 111 H 0.04 0.69 -0.08 -0.55 8.40 8.50 2nwbA1 ALA 111 HA 0.01 -0.05 0.42 -0.75 4.34 3.97 2nwbA1 ALA 111 HB3 0.04 0.06 0.10 -0.04 1.41 1.57 2nwbA1 MET 112 H 0.05 0.70 -0.06 -0.55 8.47 8.61 2nwbA1 MET 112 HA 0.01 0.01 0.48 -0.75 4.52 4.26 2nwbA1 MET 112 HB2 0.06 0.10 0.12 -0.04 2.15 2.39 2nwbA1 MET 112 HB3 0.05 -0.06 0.02 -0.04 2.03 1.99 2nwbA1 MET 112 HG2 0.05 -0.02 0.01 -0.04 2.63 2.63 2nwbA1 MET 112 HG3 0.05 0.09 0.03 -0.04 2.56 2.70 2nwbA1 MET 112 HE3 0.08 -0.03 -0.30 -0.04 2.10 1.80 2nwbA1 HIS 113 H 0.14 0.49 -0.28 -0.55 8.41 8.21 2nwbA1 HIS 113 HA 0.02 0.01 0.46 -0.75 4.63 4.35 2nwbA1 HIS 113 HB2 0.01 0.08 0.10 -0.04 3.26 3.41 2nwbA1 HIS 113 HB3 0.00 0.11 0.19 -0.04 3.20 3.46 2nwbA1 HIS 113 HD2 0.00 0.01 -0.07 -0.04 6.97 6.86 2nwbA1 HIS 113 HE1 0.01 -0.03 -0.04 -0.04 7.75 7.65 2nwbA1 ILE 114 H 0.06 0.63 0.03 -0.55 8.25 8.41 2nwbA1 ILE 114 HA 0.02 0.00 0.37 -0.75 4.18 3.81 2nwbA1 ILE 114 HB -0.01 0.06 0.12 -0.04 1.89 2.02 2nwbA1 ILE 114 HG12 -0.12 -0.06 0.01 -0.04 1.49 1.27 2nwbA1 ILE 114 HG13 -0.09 0.20 0.11 -0.04 1.21 1.39 2nwbA1 ILE 114 HG23 -0.03 -0.00 -0.15 -0.04 0.93 0.71 2nwbA1 ILE 114 HD13 -0.05 -0.02 -0.10 -0.04 0.88 0.66 2nwbA1 GLY 115 H 0.03 0.62 -0.07 -0.55 8.43 8.47 2nwbA1 GLY 115 HA2 0.06 -0.05 0.21 -0.51 4.01 3.72 2nwbA1 GLY 115 HA3 0.01 0.16 0.16 -0.51 4.01 3.83 2nwbA1 ALA 116 H 0.06 0.47 -0.25 -0.55 8.40 8.14 2nwbA1 ALA 116 HA 0.06 0.01 0.51 -0.75 4.34 4.16 2nwbA1 ALA 116 HB3 0.05 0.02 0.13 -0.04 1.41 1.56 2nwbA1 SER 117 H 0.11 0.42 -0.32 -0.55 8.46 8.13 2nwbA1 SER 117 HA 0.09 0.02 0.50 -0.75 4.49 4.35 2nwbA1 SER 117 HB2 0.13 -0.12 0.12 -0.04 3.95 4.03 2nwbA1 SER 117 HB3 0.22 0.22 0.17 -0.04 3.93 4.50 2nwbA1 ILE 118 H 0.11 0.39 -0.22 -0.55 8.25 7.97 2nwbA1 ILE 118 HA 0.17 0.18 0.99 -0.75 4.18 4.77 2nwbA1 ILE 118 HB 0.49 -0.10 0.13 -0.04 1.89 2.36 2nwbA1 ILE 118 HG12 0.11 0.35 -0.06 -0.04 1.49 1.85 2nwbA1 ILE 118 HG13 0.23 0.01 -0.24 -0.04 1.21 1.16 2nwbA1 ILE 118 HG23 0.10 -0.03 -0.14 -0.04 0.93 0.82 2nwbA1 ILE 118 HD13 -0.07 -0.05 -0.18 -0.04 0.88 0.54 2nwbA1 GLY 119 H 0.10 0.26 -0.12 -0.55 8.43 8.11 2nwbA1 GLY 119 HA2 0.07 0.02 0.33 -0.51 4.01 3.92 2nwbA1 GLY 119 HA3 0.07 -0.01 0.51 -0.51 4.01 4.06 2nwbA1 VAL 120 H 0.10 0.65 0.18 -0.55 8.24 8.61 2nwbA1 VAL 120 HA 0.09 0.19 0.83 -0.75 4.13 4.49 2nwbA1 VAL 120 HB 0.18 0.06 0.09 -0.04 2.12 2.41 2nwbA1 VAL 120 HG13 0.23 0.02 -0.17 -0.04 0.97 1.01 2nwbA1 VAL 120 HG23 0.22 -0.04 -0.16 -0.04 0.95 0.94 2nwbA1 THR 121 H -0.07 0.62 0.21 -0.55 8.28 8.49 2nwbA1 THR 121 HA -0.14 0.07 0.40 -0.75 4.39 3.96 2nwbA1 THR 121 HB -0.43 -0.06 -0.16 -0.04 4.32 3.63 2nwbA1 THR 121 HG23 -0.68 -0.01 -0.12 -0.04 1.22 0.38 2nwbA1 PRO 122 HA -0.09 0.13 0.41 -0.51 4.44 4.38 2nwbA1 PRO 122 HB2 -0.14 -0.06 -0.04 -0.04 2.28 1.99 2nwbA1 PRO 122 HB3 -0.11 0.03 0.00 -0.04 2.02 1.90 2nwbA1 PRO 122 HG2 -1.08 0.04 -0.09 -0.04 2.03 0.85 2nwbA1 PRO 122 HG3 -0.48 0.02 0.02 -0.04 2.03 1.54 2nwbA1 PRO 122 HD2 -0.63 0.06 0.10 -0.04 3.68 3.17 2nwbA1 PRO 122 HD3 -0.20 0.16 0.15 -0.04 3.65 3.71 2nwbA1 ARG 123 H -0.16 0.45 -0.73 -0.55 8.46 7.46 2nwbA1 ARG 123 HA 0.07 0.10 0.59 -0.75 4.34 4.35 2nwbA1 ARG 123 HB2 0.05 -0.06 0.07 -0.04 1.90 1.92 2nwbA1 ARG 123 HB3 -0.14 0.06 -0.25 -0.04 1.80 1.43 2nwbA1 ARG 123 HG2 -0.34 -0.12 -0.31 -0.04 1.67 0.85 2nwbA1 ARG 123 HG3 -0.26 0.01 -0.41 -0.04 1.67 0.97 2nwbA1 ARG 123 HD2 -0.22 0.01 -0.16 -0.04 3.22 2.80 2nwbA1 ARG 123 HD3 0.05 0.06 -0.18 -0.04 3.22 3.11 2nwbA1 PHE 124 H 0.35 0.17 0.09 -0.55 8.34 8.39 2nwbA1 PHE 124 HA 0.03 -0.01 0.45 -0.75 4.62 4.33 2nwbA1 PHE 124 HB2 0.04 -0.03 -0.20 -0.04 3.15 2.92 2nwbA1 PHE 124 HB3 0.20 0.09 0.06 -0.04 3.06 3.37 2nwbA1 PHE 124 HD2 0.18 0.03 -0.05 -0.04 7.28 7.41 2nwbA1 PHE 124 HE2 -0.10 0.03 -0.16 -0.04 7.38 7.11 2nwbA1 PHE 124 HZ -0.08 -0.03 -0.17 -0.04 7.32 7.00 2nwbA1 ALA 125 H 0.83 0.10 0.21 -0.55 8.40 8.99 2nwbA1 ALA 125 HA -0.14 0.23 0.89 -0.75 4.34 4.57 2nwbA1 ALA 125 HB3 -0.02 0.06 0.05 -0.04 1.41 1.46 2nwbA1 THR 126 H 0.06 0.28 0.20 -0.55 8.28 8.28 2nwbA1 THR 126 HA 0.19 0.09 0.22 -0.75 4.39 4.14 2nwbA1 THR 126 HB 0.12 0.10 0.17 -0.04 4.32 4.68 2nwbA1 THR 126 HG23 0.09 -0.02 -0.11 -0.04 1.22 1.14 2nwbA1 ALA 127 H 0.10 0.22 -0.16 -0.55 8.40 8.02 2nwbA1 ALA 127 HA 0.15 -0.12 0.41 -0.75 4.34 4.03 2nwbA1 ALA 127 HB3 0.10 0.04 0.03 -0.04 1.41 1.54 2nwbA1 HIS 128 H 0.11 0.37 -0.36 -0.55 8.41 7.99 2nwbA1 HIS 128 HA 0.13 0.08 0.24 -0.75 4.63 4.32 2nwbA1 HIS 128 HB2 0.30 0.20 0.11 -0.04 3.26 3.83 2nwbA1 HIS 128 HB3 0.02 0.02 -0.03 -0.04 3.20 3.17 2nwbA1 HIS 128 HD2 -0.42 0.03 -0.02 -0.04 6.97 6.52 2nwbA1 HIS 128 HE1 -0.40 0.23 -0.05 -0.04 7.75 7.49 2nwbA1 LEU 129 H 0.30 0.30 -0.35 -0.55 8.37 8.07 2nwbA1 LEU 129 HA 0.09 0.24 0.90 -0.75 4.35 4.82 2nwbA1 LEU 129 HB2 0.34 0.00 -0.02 -0.04 1.64 1.92 2nwbA1 LEU 129 HB3 0.17 -0.00 -0.01 -0.04 1.64 1.76 2nwbA1 LEU 129 HG 0.04 -0.05 -0.26 -0.04 1.64 1.33 2nwbA1 LEU 129 HD13 -0.03 -0.01 -0.11 -0.04 0.93 0.73 2nwbA1 LEU 129 HD23 -0.20 0.07 -0.20 -0.04 0.89 0.51 2nwbA1 THR 130 H 0.14 0.20 -0.06 -0.55 8.28 8.02 2nwbA1 THR 130 HA -0.02 0.31 1.03 -0.75 4.39 4.96 2nwbA1 THR 130 HB -0.04 -0.02 0.02 -0.04 4.32 4.25 2nwbA1 THR 130 HG23 0.04 0.03 -0.10 -0.04 1.22 1.15 2nwbA1 THR 131 H 0.05 0.06 0.13 -0.55 8.28 7.98 2nwbA1 THR 131 HA -0.08 0.14 0.41 -0.75 4.39 4.11 2nwbA1 THR 131 HB -0.05 0.02 0.08 -0.04 4.32 4.33 2nwbA1 THR 131 HG23 -0.05 0.00 0.04 -0.04 1.22 1.16 2nwbA1 HIS 132 H 0.21 0.42 -0.22 -0.55 8.41 8.27 2nwbA1 HIS 132 HA 0.05 0.20 0.85 -0.75 4.63 4.97 2nwbA1 HIS 132 HB2 0.20 0.03 -0.13 -0.04 3.26 3.32 2nwbA1 HIS 132 HB3 0.19 -0.03 0.10 -0.04 3.20 3.42 2nwbA1 HIS 132 HD2 0.07 -0.01 -0.03 -0.04 6.97 6.95 2nwbA1 HIS 132 HE1 -0.01 -0.05 -0.06 -0.04 7.75 7.59 2nwbA1 ASN 133 H 0.00 0.33 -0.52 -0.55 8.53 7.80 2nwbA1 ASN 133 HA 0.06 0.16 0.68 -0.75 4.76 4.91 2nwbA1 ASN 133 HB2 0.05 -0.16 -0.49 -0.04 2.88 2.24 2nwbA1 ASN 133 HB3 -0.07 0.05 -0.00 -0.04 2.79 2.72 2nwbA1 ASN 133 HD21 0.14 0.33 0.03 -0.04 7.03 7.49 2nwbA1 ASN 133 HD22 0.12 0.19 0.19 -0.04 7.74 8.19 2nwbA1 ARG 134 H 0.03 0.18 0.05 -0.55 8.46 8.17 2nwbA1 ARG 134 HA 0.02 0.04 0.42 -0.75 4.34 4.06 2nwbA1 ARG 134 HB2 0.06 -0.02 0.02 -0.04 1.90 1.92 2nwbA1 ARG 134 HB3 0.04 -0.02 0.10 -0.04 1.80 1.88 2nwbA1 ARG 134 HG2 0.19 -0.04 -0.37 -0.04 1.67 1.41 2nwbA1 ARG 134 HG3 0.15 0.11 -0.18 -0.04 1.67 1.72 2nwbA1 ARG 134 HD2 0.12 -0.03 -0.04 -0.04 3.22 3.22 2nwbA1 ARG 134 HD3 0.22 -0.03 -0.08 -0.04 3.22 3.29 2nwbA1 ALA 135 H 0.06 0.10 0.15 -0.55 8.40 8.15 2nwbA1 ALA 135 HA 0.10 0.27 0.59 -0.75 4.34 4.55 2nwbA1 ALA 135 HB3 0.14 -0.02 -0.23 -0.04 1.41 1.26 2nwbA1 HIS 136 H 0.08 1.06 0.26 -0.55 8.41 9.26 2nwbA1 HIS 136 HA -0.00 0.09 0.89 -0.75 4.63 4.86 2nwbA1 HIS 136 HB2 -0.03 0.09 0.16 -0.04 3.26 3.45 2nwbA1 HIS 136 HB3 -0.02 -0.03 0.01 -0.04 3.20 3.12 2nwbA1 HIS 136 HD2 -0.00 0.15 -0.70 -0.04 6.97 6.37 2nwbA1 HIS 136 HE1 -0.03 -0.04 -0.06 -0.04 7.75 7.57 2nwbA1 ASN 137 H 0.04 0.18 0.07 -0.55 8.53 8.28 2nwbA1 ASN 137 HA 0.02 0.02 0.32 -0.75 4.76 4.37 2nwbA1 ASN 137 HB2 0.02 -0.05 -0.25 -0.04 2.88 2.56 2nwbA1 ASN 137 HB3 0.02 0.11 0.21 -0.04 2.79 3.08 2nwbA1 ASN 137 HD21 -0.01 -0.00 0.02 -0.04 7.03 7.00 2nwbA1 ASN 137 HD22 -0.01 -0.01 -0.00 -0.04 7.74 7.68 2nwbA1 GLY 138 H 0.06 0.05 -0.41 -0.55 8.43 7.58 2nwbA1 GLY 138 HA2 0.06 -0.02 0.24 -0.51 4.01 3.78 2nwbA1 GLY 138 HA3 0.03 0.16 0.52 -0.51 4.01 4.21 2nwbA1 ILE 139 H 0.02 0.56 -0.42 -0.55 8.25 7.86 2nwbA1 ILE 139 HA -0.18 0.17 0.93 -0.75 4.18 4.35 2nwbA1 ILE 139 HB -0.06 0.04 0.10 -0.04 1.89 1.94 2nwbA1 ILE 139 HG12 -0.08 -0.02 -0.01 -0.04 1.49 1.34 2nwbA1 ILE 139 HG13 -0.10 0.01 -0.10 -0.04 1.21 0.98 2nwbA1 ILE 139 HG23 -0.19 0.01 -0.11 -0.04 0.93 0.60 2nwbA1 ILE 139 HD13 -0.02 -0.04 -0.04 -0.04 0.88 0.73 2nwbA1 TYR 140 H -0.75 0.21 0.15 -0.55 8.29 7.35 2nwbA1 TYR 140 HA -0.13 0.21 0.85 -0.75 4.56 4.75 2nwbA1 TYR 140 HB2 -0.07 0.06 -0.14 -0.04 3.06 2.87 2nwbA1 TYR 140 HB3 -0.05 -0.06 -0.32 -0.04 2.98 2.51 2nwbA1 TYR 140 HD2 -0.04 0.08 -0.14 -0.04 7.15 7.01 2nwbA1 TYR 140 HE2 -0.02 -0.02 0.02 -0.04 6.85 6.79 2nwbA1 LYS 141 H -0.04 0.15 0.06 -0.55 8.42 8.03 2nwbA1 LYS 141 HA -0.19 0.03 0.32 -0.75 4.32 3.73 2nwbA1 LYS 141 HB2 -0.11 0.04 0.05 -0.04 1.87 1.81 2nwbA1 LYS 141 HB3 -0.26 -0.00 -0.02 -0.04 1.79 1.47 2nwbA1 LYS 141 HG2 -0.23 -0.00 0.02 -0.04 1.46 1.21 2nwbA1 LYS 141 HG3 -0.14 0.02 0.11 -0.04 1.46 1.41 2nwbA1 LYS 141 HD2 -0.13 0.11 0.04 -0.04 1.69 1.67 2nwbA1 LYS 141 HD3 -0.27 -0.03 -0.04 -0.04 1.68 1.30 2nwbA1 LYS 141 HE2 -0.22 -0.03 0.02 -0.04 2.99 2.72 2nwbA1 LYS 141 HE3 -0.13 -0.01 0.07 -0.04 2.99 2.87 2nwbA1 ARG 142 H -0.21 0.36 0.22 -0.55 8.46 8.28 2nwbA1 ARG 142 HA -0.21 0.04 0.53 -0.75 4.34 3.95 2nwbA1 ARG 142 HB2 -0.09 -0.11 0.14 -0.04 1.90 1.80 2nwbA1 ARG 142 HB3 -0.15 0.15 -0.07 -0.04 1.80 1.69 2nwbA1 ARG 142 HG2 -0.18 -0.04 -0.06 -0.04 1.67 1.35 2nwbA1 ARG 142 HG3 -0.13 -0.05 -0.29 -0.04 1.67 1.16 2nwbA1 ARG 142 HD2 -0.13 0.16 0.08 -0.04 3.22 3.30 2nwbA1 ARG 142 HD3 -0.25 0.01 -0.03 -0.04 3.22 2.91 2nwbA1 PHE 143 H -0.10 0.09 0.16 -0.55 8.34 7.94 2nwbA1 PHE 143 HA -0.21 0.14 0.64 -0.75 4.62 4.43 2nwbA1 PHE 143 HB2 -0.54 -0.05 0.16 -0.04 3.15 2.67 2nwbA1 PHE 143 HB3 -1.25 0.04 0.03 -0.04 3.06 1.84 2nwbA1 PHE 143 HD2 -0.29 -0.02 0.03 -0.04 7.28 6.96 2nwbA1 PHE 143 HE2 -0.34 0.11 0.02 -0.04 7.38 7.12 2nwbA1 PHE 143 HZ -0.83 0.01 -0.01 -0.04 7.32 6.44 2nwbA1 THR 144 H -0.04 0.05 0.12 -0.55 8.28 7.85 2nwbA1 THR 144 HA -0.10 0.32 0.89 -0.75 4.39 4.74 2nwbA1 THR 144 HB -0.01 -0.08 0.17 -0.04 4.32 4.36 2nwbA1 THR 144 HG23 0.00 0.04 -0.24 -0.04 1.22 0.99 2nwbA1 ASP 145 H -0.05 0.16 0.14 -0.55 8.40 8.11 2nwbA1 ASP 145 HA -0.07 0.27 0.82 -0.75 4.63 4.90 2nwbA1 ASP 145 HB2 -0.05 0.03 0.14 -0.04 2.71 2.78 2nwbA1 ASP 145 HB3 -0.07 0.05 -0.02 -0.04 2.70 2.62 2nwbA1 LEU 146 H -0.01 -0.00 -0.17 -0.55 8.37 7.64 2nwbA1 LEU 146 HA -0.01 0.17 0.44 -0.75 4.35 4.21 2nwbA1 LEU 146 HB2 0.03 -0.02 0.05 -0.04 1.64 1.66 2nwbA1 LEU 146 HB3 0.01 -0.09 0.03 -0.04 1.64 1.56 2nwbA1 LEU 146 HG -0.01 -0.09 0.07 -0.04 1.64 1.58 2nwbA1 LEU 146 HD13 0.01 0.04 0.00 -0.04 0.93 0.95 2nwbA1 LEU 146 HD23 -0.05 0.03 0.03 -0.04 0.89 0.85 2nwbA1 PRO 147 HA 0.04 0.14 0.49 -0.51 4.44 4.60 2nwbA1 PRO 147 HB2 0.04 0.00 0.07 -0.04 2.28 2.36 2nwbA1 PRO 147 HB3 0.04 0.08 0.11 -0.04 2.02 2.20 2nwbA1 PRO 147 HG2 0.01 0.06 0.11 -0.04 2.03 2.17 2nwbA1 PRO 147 HG3 0.01 0.12 0.12 -0.04 2.03 2.24 2nwbA1 PRO 147 HD2 0.01 0.06 0.24 -0.04 3.68 3.94 2nwbA1 PRO 147 HD3 -0.00 0.20 0.27 -0.04 3.65 4.08 2nwbA1 ASP 148 H 0.06 0.14 -0.16 -0.55 8.40 7.90 2nwbA1 ASP 148 HA 0.12 0.13 0.45 -0.75 4.63 4.58 2nwbA1 ASP 148 HB2 0.09 0.03 -0.04 -0.04 2.71 2.75 2nwbA1 ASP 148 HB3 0.16 0.03 -0.01 -0.04 2.70 2.84 2nwbA1 GLU 149 H 0.11 0.20 -0.43 -0.55 8.60 7.94 2nwbA1 GLU 149 HA 0.27 0.09 0.47 -0.75 4.29 4.37 2nwbA1 GLU 149 HB2 0.12 -0.02 0.03 -0.04 2.09 2.19 2nwbA1 GLU 149 HB3 0.10 0.16 0.04 -0.04 1.99 2.25 2nwbA1 GLU 149 HG2 0.26 -0.00 -0.08 -0.04 2.34 2.47 2nwbA1 GLU 149 HG3 0.28 0.05 0.05 -0.04 2.34 2.68 2nwbA1 LYS 150 H 0.10 0.35 -0.12 -0.55 8.42 8.19 2nwbA1 LYS 150 HA 0.15 0.05 0.38 -0.75 4.32 4.15 2nwbA1 LYS 150 HB2 0.02 0.06 0.09 -0.04 1.87 2.00 2nwbA1 LYS 150 HB3 0.07 0.12 0.13 -0.04 1.79 2.07 2nwbA1 LYS 150 HG2 0.08 -0.02 -0.23 -0.04 1.46 1.24 2nwbA1 LYS 150 HG3 0.13 -0.01 0.05 -0.04 1.46 1.59 2nwbA1 LYS 150 HD2 -0.01 0.03 0.01 -0.04 1.69 1.68 2nwbA1 LYS 150 HD3 0.03 -0.00 -0.00 -0.04 1.68 1.66 2nwbA1 LYS 150 HE2 0.03 0.00 -0.01 -0.04 2.99 2.97 2nwbA1 LYS 150 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.93 2nwbA1 LEU 151 H 0.16 0.34 -0.36 -0.55 8.37 7.96 2nwbA1 LEU 151 HA 0.16 0.04 0.41 -0.75 4.35 4.20 2nwbA1 LEU 151 HB2 0.17 0.02 0.11 -0.04 1.64 1.90 2nwbA1 LEU 151 HB3 0.23 -0.01 -0.08 -0.04 1.64 1.74 2nwbA1 LEU 151 HG 0.13 0.09 -0.02 -0.04 1.64 1.80 2nwbA1 LEU 151 HD13 0.12 -0.04 -0.20 -0.04 0.93 0.77 2nwbA1 LEU 151 HD23 0.27 -0.00 -0.05 -0.04 0.89 1.07 2nwbA1 PHE 152 H 0.34 0.41 -0.20 -0.55 8.34 8.33 2nwbA1 PHE 152 HA 0.06 0.01 0.38 -0.75 4.62 4.31 2nwbA1 PHE 152 HB2 0.19 0.05 0.16 -0.04 3.15 3.51 2nwbA1 PHE 152 HB3 0.21 0.10 0.22 -0.04 3.06 3.55 2nwbA1 PHE 152 HD2 0.03 0.01 -0.04 -0.04 7.28 7.24 2nwbA1 PHE 152 HE2 -0.30 0.01 -0.07 -0.04 7.38 6.98 2nwbA1 PHE 152 HZ -0.06 -0.02 -0.05 -0.04 7.32 7.16 2nwbA1 VAL 153 H 0.28 0.71 -0.03 -0.55 8.24 8.65 2nwbA1 VAL 153 HA -0.03 -0.02 0.37 -0.75 4.13 3.69 2nwbA1 VAL 153 HB 0.21 0.04 0.11 -0.04 2.12 2.43 2nwbA1 VAL 153 HG13 0.12 -0.01 -0.12 -0.04 0.97 0.92 2nwbA1 VAL 153 HG23 0.32 0.04 0.00 -0.04 0.95 1.27 2nwbA1 ASP 154 H 0.06 0.64 -0.05 -0.55 8.40 8.50 2nwbA1 ASP 154 HA -0.12 0.02 0.41 -0.75 4.63 4.19 2nwbA1 ASP 154 HB2 -0.17 0.13 0.18 -0.04 2.71 2.80 2nwbA1 ASP 154 HB3 -0.29 -0.08 0.00 -0.04 2.70 2.30 2nwbA1 TYR 155 H 0.01 0.62 -0.18 -0.55 8.29 8.19 2nwbA1 TYR 155 HA -0.03 0.01 0.58 -0.75 4.56 4.36 2nwbA1 TYR 155 HB2 -0.03 0.21 0.13 -0.04 3.06 3.32 2nwbA1 TYR 155 HB3 -0.03 -0.05 0.02 -0.04 2.98 2.88 2nwbA1 TYR 155 HD2 0.01 0.07 0.06 -0.04 7.15 7.24 2nwbA1 TYR 155 HE2 0.02 -0.02 -0.04 -0.04 6.85 6.77 2nwbA1 ASN 156 H -0.09 0.50 -0.24 -0.55 8.53 8.15 2nwbA1 ASN 156 HA -0.08 0.01 0.56 -0.75 4.76 4.50 2nwbA1 ASN 156 HB2 -0.20 0.19 0.22 -0.04 2.88 3.04 2nwbA1 ASN 156 HB3 -0.14 -0.11 0.02 -0.04 2.79 2.51 2nwbA1 ASN 156 HD21 -1.34 -0.04 -0.05 -0.04 7.03 5.57 2nwbA1 ASN 156 HD22 -0.50 -0.03 -0.06 -0.04 7.74 7.11 2nwbA1 THR 157 H -0.09 0.70 -0.06 -0.55 8.28 8.28 2nwbA1 THR 157 HA -0.10 -0.09 0.36 -0.75 4.39 3.80 2nwbA1 THR 157 HB -0.12 0.18 0.17 -0.04 4.32 4.51 2nwbA1 THR 157 HG23 -0.12 -0.03 -0.16 -0.04 1.22 0.87 2nwbA1 LYS 158 H -0.08 0.66 -0.05 -0.55 8.42 8.40 2nwbA1 LYS 158 HA -0.05 -0.00 0.38 -0.75 4.32 3.88 2nwbA1 LYS 158 HB2 0.02 0.05 0.18 -0.04 1.87 2.08 2nwbA1 LYS 158 HB3 0.02 -0.03 -0.01 -0.04 1.79 1.72 2nwbA1 LYS 158 HG2 -0.06 -0.05 0.03 -0.04 1.46 1.34 2nwbA1 LYS 158 HG3 -0.13 0.06 0.07 -0.04 1.46 1.42 2nwbA1 LYS 158 HD2 -0.37 0.01 -0.09 -0.04 1.69 1.20 2nwbA1 LYS 158 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 2nwbA1 LYS 158 HE2 -0.25 0.02 -0.05 -0.04 2.99 2.68 2nwbA1 LYS 158 HE3 -0.41 -0.01 -0.06 -0.04 2.99 2.47 2nwbA1 GLY 159 H 0.01 0.58 -0.31 -0.55 8.43 8.16 2nwbA1 GLY 159 HA2 -0.01 -0.00 0.42 -0.51 4.01 3.91 2nwbA1 GLY 159 HA3 0.05 0.10 0.34 -0.51 4.01 3.98 2nwbA1 ILE 160 H -0.09 0.82 -0.04 -0.55 8.25 8.39 2nwbA1 ILE 160 HA -0.32 -0.04 0.41 -0.75 4.18 3.47 2nwbA1 ILE 160 HB -0.24 0.11 0.19 -0.04 1.89 1.92 2nwbA1 ILE 160 HG12 -0.93 -0.01 0.07 -0.04 1.49 0.58 2nwbA1 ILE 160 HG13 -0.23 0.16 0.15 -0.04 1.21 1.25 2nwbA1 ILE 160 HG23 -0.72 -0.05 -0.11 -0.04 0.93 -0.00 2nwbA1 ILE 160 HD13 -0.18 -0.05 -0.07 -0.04 0.88 0.54 2nwbA1 LEU 161 H -0.08 0.77 -0.07 -0.55 8.37 8.45 2nwbA1 LEU 161 HA -0.02 -0.07 0.41 -0.75 4.35 3.91 2nwbA1 LEU 161 HB2 -0.05 0.15 0.11 -0.04 1.64 1.82 2nwbA1 LEU 161 HB3 -0.03 -0.06 0.03 -0.04 1.64 1.55 2nwbA1 LEU 161 HG -0.08 0.17 0.07 -0.04 1.64 1.76 2nwbA1 LEU 161 HD13 -0.07 -0.00 -0.04 -0.04 0.93 0.78 2nwbA1 LEU 161 HD23 -0.05 -0.04 0.01 -0.04 0.89 0.78 2nwbA1 ALA 162 H -0.02 0.53 -0.35 -0.55 8.40 8.01 2nwbA1 ALA 162 HA -0.02 0.00 0.51 -0.75 4.34 4.08 2nwbA1 ALA 162 HB3 -0.09 0.08 0.08 -0.04 1.41 1.44 2nwbA1 TYR 163 H 0.15 0.56 -0.09 -0.55 8.29 8.36 2nwbA1 TYR 163 HA 0.10 0.05 0.45 -0.75 4.56 4.41 2nwbA1 TYR 163 HB2 0.31 0.20 0.18 -0.04 3.06 3.71 2nwbA1 TYR 163 HB3 0.38 -0.19 -0.10 -0.04 2.98 3.03 2nwbA1 TYR 163 HD2 0.17 0.01 -0.06 -0.04 7.15 7.23 2nwbA1 TYR 163 HE2 0.20 0.01 -0.03 -0.04 6.85 6.98 2nwbA1 LYS 164 H 0.18 0.52 -0.20 -0.55 8.42 8.37 2nwbA1 LYS 164 HA 0.17 -0.08 0.46 -0.75 4.32 4.12 2nwbA1 LYS 164 HB2 0.07 0.21 0.15 -0.04 1.87 2.25 2nwbA1 LYS 164 HB3 0.08 -0.03 0.03 -0.04 1.79 1.83 2nwbA1 LYS 164 HG2 0.25 -0.19 0.03 -0.04 1.46 1.52 2nwbA1 LYS 164 HG3 0.09 0.27 -0.01 -0.04 1.46 1.76 2nwbA1 LYS 164 HD2 0.04 0.07 -0.01 -0.04 1.69 1.74 2nwbA1 LYS 164 HD3 0.09 -0.03 0.01 -0.04 1.68 1.71 2nwbA1 LYS 164 HE2 0.21 -0.15 0.01 -0.04 2.99 3.01 2nwbA1 LYS 164 HE3 -0.02 0.05 -0.06 -0.04 2.99 2.92 2nwbA1 ARG 165 H 0.06 0.46 -0.25 -0.55 8.46 8.18 2nwbA1 ARG 165 HA 0.03 0.01 0.42 -0.75 4.34 4.04 2nwbA1 ARG 165 HB2 0.01 0.20 0.20 -0.04 1.90 2.27 2nwbA1 ARG 165 HB3 0.01 -0.04 0.05 -0.04 1.80 1.78 2nwbA1 ARG 165 HG2 0.01 -0.07 0.04 -0.04 1.67 1.60 2nwbA1 ARG 165 HG3 0.01 0.28 0.12 -0.04 1.67 2.04 2nwbA1 ARG 165 HD2 -0.00 -0.03 0.02 -0.04 3.22 3.16 2nwbA1 ARG 165 HD3 -0.01 -0.02 -0.00 -0.04 3.22 3.15 2nwbA1 ALA 166 H 0.07 0.36 -0.31 -0.55 8.40 7.98 2nwbA1 ALA 166 HA 0.02 0.04 0.48 -0.75 4.34 4.13 2nwbA1 ALA 166 HB3 0.07 0.02 0.07 -0.04 1.41 1.53 2nwbA1 SER 167 H 0.10 0.56 -0.08 -0.55 8.46 8.49 2nwbA1 SER 167 HA 0.01 0.06 0.47 -0.75 4.49 4.28 2nwbA1 SER 167 HB2 0.01 -0.05 0.01 -0.04 3.95 3.88 2nwbA1 SER 167 HB3 0.04 0.11 0.11 -0.04 3.93 4.14 2nwbA1 ASP 168 H 0.04 0.61 -0.16 -0.55 8.40 8.35 2nwbA1 ASP 168 HA 0.01 0.01 0.39 -0.75 4.63 4.29 2nwbA1 ASP 168 HB2 0.02 0.13 0.13 -0.04 2.71 2.95 2nwbA1 ASP 168 HB3 0.01 -0.03 -0.02 -0.04 2.70 2.61 2nwbA1 ALA 169 H 0.02 0.43 -0.26 -0.55 8.40 8.03 2nwbA1 ALA 169 HA 0.00 0.01 0.40 -0.75 4.34 4.00 2nwbA1 ALA 169 HB3 0.01 0.04 0.09 -0.04 1.41 1.50 2nwbA1 LEU 170 H 0.01 0.44 -0.20 -0.55 8.37 8.08 2nwbA1 LEU 170 HA 0.02 0.01 0.37 -0.75 4.35 4.00 2nwbA1 LEU 170 HB2 0.00 0.17 0.19 -0.04 1.64 1.96 2nwbA1 LEU 170 HB3 0.00 0.00 -0.05 -0.04 1.64 1.56 2nwbA1 LEU 170 HG 0.05 -0.04 -0.01 -0.04 1.64 1.60 2nwbA1 LEU 170 HD13 0.04 0.01 -0.02 -0.04 0.93 0.91 2nwbA1 LEU 170 HD23 -0.03 0.01 -0.01 -0.04 0.89 0.82 2nwbA1 LEU 171 H -0.00 0.51 -0.23 -0.55 8.37 8.11 2nwbA1 LEU 171 HA -0.01 0.04 0.46 -0.75 4.35 4.09 2nwbA1 LEU 171 HB2 -0.00 0.10 0.11 -0.04 1.64 1.80 2nwbA1 LEU 171 HB3 -0.01 -0.04 0.05 -0.04 1.64 1.59 2nwbA1 LEU 171 HG -0.00 0.16 0.04 -0.04 1.64 1.80 2nwbA1 LEU 171 HD13 0.00 -0.04 -0.08 -0.04 0.93 0.78 2nwbA1 LEU 171 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.83 2nwbA1 LYS 172 H -0.01 0.40 -0.38 -0.55 8.42 7.87 2nwbA1 LYS 172 HA -0.03 0.07 0.51 -0.75 4.32 4.12 2nwbA1 LYS 172 HB2 -0.02 0.13 0.09 -0.04 1.87 2.03 2nwbA1 LYS 172 HB3 -0.04 -0.08 0.10 -0.04 1.79 1.73 2nwbA1 LYS 172 HG2 -0.02 -0.05 -0.01 -0.04 1.46 1.33 2nwbA1 LYS 172 HG3 -0.01 0.37 0.08 -0.04 1.46 1.86 2nwbA1 LYS 172 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.59 2nwbA1 LYS 172 HD3 -0.02 -0.04 -0.00 -0.04 1.68 1.57 2nwbA1 LYS 172 HE2 -0.01 0.01 -0.09 -0.04 2.99 2.86 2nwbA1 LYS 172 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.86 2nwbA1 ILE 173 H -0.02 0.39 -0.50 -0.55 8.25 7.57 2nwbA1 ILE 173 HA -0.06 0.03 0.54 -0.75 4.18 3.94 2nwbA1 ILE 173 HB -0.02 0.22 0.10 -0.04 1.89 2.15 2nwbA1 ILE 173 HG12 0.00 -0.09 0.01 -0.04 1.49 1.37 2nwbA1 ILE 173 HG13 -0.00 0.15 -0.02 -0.04 1.21 1.30 2nwbA1 ILE 173 HG23 -0.04 -0.02 -0.22 -0.04 0.93 0.61 2nwbA1 ILE 173 HD13 0.05 -0.02 -0.05 -0.04 0.88 0.82 2nwbA1 GLN 174 H -0.04 0.28 -0.16 -0.55 8.47 8.00 2nwbA1 GLN 174 HA -0.06 -0.04 0.28 -0.75 4.36 3.78 2nwbA1 GLN 174 HB2 -0.04 0.15 0.12 -0.04 2.15 2.35 2nwbA1 GLN 174 HB3 -0.04 -0.04 0.01 -0.04 2.02 1.91 2nwbA1 GLN 174 HG2 -0.03 0.03 0.16 -0.04 2.40 2.52 2nwbA1 GLN 174 HG3 -0.02 -0.00 0.11 -0.04 2.39 2.43 2nwbA1 GLN 174 HE21 -0.02 0.37 0.03 -0.04 6.97 7.31 2nwbA1 GLN 174 HE22 -0.02 -0.05 0.03 -0.04 7.69 7.61 2nwbA1 PRO 175 HA -0.06 0.09 0.54 -0.51 4.44 4.50 2nwbA1 PRO 175 HB2 -0.06 -0.00 -0.00 -0.04 2.28 2.17 2nwbA1 PRO 175 HB3 -0.05 -0.01 0.06 -0.04 2.02 1.98 2nwbA1 PRO 175 HG2 -0.08 0.13 -0.04 -0.04 2.03 2.01 2nwbA1 PRO 175 HG3 -0.05 -0.01 0.02 -0.04 2.03 1.95 2nwbA1 PRO 175 HD2 -0.05 0.06 -0.37 -0.04 3.68 3.27 2nwbA1 PRO 175 HD3 -0.04 0.11 0.05 -0.04 3.65 3.72 2nwbA1 LEU 176 H -0.11 0.33 -0.37 -0.55 8.37 7.67 2nwbA1 LEU 176 HA -0.14 0.08 0.72 -0.75 4.35 4.26 2nwbA1 LEU 176 HB2 -0.18 0.11 0.14 -0.04 1.64 1.67 2nwbA1 LEU 176 HB3 -0.50 -0.18 0.07 -0.04 1.64 0.99 2nwbA1 LEU 176 HG -0.19 0.13 0.01 -0.04 1.64 1.54 2nwbA1 LEU 176 HD13 -0.26 -0.05 -0.06 -0.04 0.93 0.51 2nwbA1 LEU 176 HD23 -0.49 -0.02 -0.04 -0.04 0.89 0.30 2nwbA1 GLY 177 H -0.10 0.68 0.01 -0.55 8.43 8.48 2nwbA1 GLY 177 HA2 -0.14 0.05 0.32 -0.51 4.01 3.73 2nwbA1 GLY 177 HA3 -0.15 0.10 0.66 -0.51 4.01 4.12 2nwbA1 ILE 178 H -0.29 0.16 0.09 -0.55 8.25 7.67 2nwbA1 ILE 178 HA -0.16 0.13 0.40 -0.75 4.18 3.81 2nwbA1 ILE 178 HB -0.86 0.04 0.01 -0.04 1.89 1.04 2nwbA1 ILE 178 HG12 -0.40 -0.04 0.05 -0.04 1.49 1.06 2nwbA1 ILE 178 HG13 -0.50 0.01 -0.15 -0.04 1.21 0.53 2nwbA1 ILE 178 HG23 -0.56 0.01 0.02 -0.04 0.93 0.36 2nwbA1 ILE 178 HD13 -0.71 0.02 -0.21 -0.04 0.88 -0.06 2nwbA1 SER 179 H -0.51 0.07 -0.30 -0.55 8.46 7.18 2nwbA1 SER 179 HA -0.75 0.17 0.57 -0.75 4.49 3.73 2nwbA1 SER 179 HB2 -2.71 -0.05 0.06 -0.04 3.95 1.21 2nwbA1 SER 179 HB3 -2.32 -0.00 -0.03 -0.04 3.93 1.54 2nwbA1 HIS 180 H -0.11 0.30 -0.45 -0.55 8.41 7.60 2nwbA1 HIS 180 HA -0.14 0.12 0.47 -0.75 4.63 4.32 2nwbA1 HIS 180 HB2 -0.13 0.39 0.01 -0.04 3.26 3.49 2nwbA1 HIS 180 HB3 -0.07 -0.10 -0.01 -0.04 3.20 2.98 2nwbA1 HIS 180 HD2 -0.08 0.18 0.11 -0.04 6.97 7.13 2nwbA1 HIS 180 HE1 -0.02 0.01 0.05 -0.04 7.75 7.75 2nwbA1 PRO 181 HA 0.10 0.12 0.46 -0.51 4.44 4.61 2nwbA1 PRO 181 HB2 0.03 0.03 0.02 -0.04 2.28 2.31 2nwbA1 PRO 181 HB3 -0.00 0.05 0.13 -0.04 2.02 2.16 2nwbA1 PRO 181 HG2 -0.13 -0.05 0.15 -0.04 2.03 1.96 2nwbA1 PRO 181 HG3 -0.15 0.08 0.11 -0.04 2.03 2.03 2nwbA1 PRO 181 HD2 -0.92 0.10 0.27 -0.04 3.68 3.10 2nwbA1 PRO 181 HD3 -0.23 0.22 0.24 -0.04 3.65 3.84 2nwbA1 ILE 182 H 0.67 0.19 -0.11 -0.55 8.25 8.45 2nwbA1 ILE 182 HA 0.13 0.07 0.41 -0.75 4.18 4.04 2nwbA1 ILE 182 HB -0.07 0.06 0.02 -0.04 1.89 1.86 2nwbA1 ILE 182 HG12 0.30 -0.04 0.07 -0.04 1.49 1.78 2nwbA1 ILE 182 HG13 0.12 0.06 0.03 -0.04 1.21 1.38 2nwbA1 ILE 182 HG23 -0.00 0.01 -0.01 -0.04 0.93 0.88 2nwbA1 ILE 182 HD13 0.08 0.01 0.01 -0.04 0.88 0.93 2nwbA1 SER 183 H 0.18 0.30 -0.60 -0.55 8.46 7.80 2nwbA1 SER 183 HA 0.03 0.01 0.35 -0.75 4.49 4.13 2nwbA1 SER 183 HB2 0.09 0.31 -0.02 -0.04 3.95 4.29 2nwbA1 SER 183 HB3 0.05 -0.07 0.04 -0.04 3.93 3.91 2nwbA1 HIS 184 H 0.21 0.48 -0.51 -0.55 8.41 8.05 2nwbA1 HIS 184 HA 0.09 0.10 0.52 -0.75 4.63 4.58 2nwbA1 HIS 184 HB2 0.10 0.02 0.06 -0.04 3.26 3.41 2nwbA1 HIS 184 HB3 0.07 0.14 0.12 -0.04 3.20 3.48 2nwbA1 HIS 184 HD2 0.08 0.04 -0.25 -0.04 6.97 6.79 2nwbA1 HIS 184 HE1 0.03 -0.02 -0.03 -0.04 7.75 7.69 2nwbA1 ASP 185 H 0.13 0.31 -0.15 -0.55 8.40 8.14 2nwbA1 ASP 185 HA 0.04 0.09 0.51 -0.75 4.63 4.52 2nwbA1 ASP 185 HB2 0.05 0.14 0.15 -0.04 2.71 3.00 2nwbA1 ASP 185 HB3 0.04 -0.02 0.04 -0.04 2.70 2.72 2nwbA1 LEU 186 H 0.03 0.43 -0.07 -0.55 8.37 8.20 2nwbA1 LEU 186 HA 0.00 0.03 0.41 -0.75 4.35 4.03 2nwbA1 LEU 186 HB2 0.01 0.06 0.06 -0.04 1.64 1.73 2nwbA1 LEU 186 HB3 0.00 0.11 -0.07 -0.04 1.64 1.64 2nwbA1 LEU 186 HG -0.00 0.01 0.01 -0.04 1.64 1.62 2nwbA1 LEU 186 HD13 -0.04 -0.00 -0.22 -0.04 0.93 0.63 2nwbA1 LEU 186 HD23 -0.01 0.00 0.02 -0.04 0.89 0.87 2nwbA1 LEU 187 H -0.00 0.42 -0.43 -0.55 8.37 7.81 2nwbA1 LEU 187 HA 0.02 0.01 0.38 -0.75 4.35 4.01 2nwbA1 LEU 187 HB2 -0.00 0.35 0.24 -0.04 1.64 2.19 2nwbA1 LEU 187 HB3 -0.09 0.02 -0.05 -0.04 1.64 1.48 2nwbA1 LEU 187 HG 0.10 -0.03 -0.12 -0.04 1.64 1.55 2nwbA1 LEU 187 HD13 0.15 -0.02 0.01 -0.04 0.93 1.03 2nwbA1 LEU 187 HD23 0.19 0.02 0.02 -0.04 0.89 1.09 2nwbA1 ARG 188 H -0.08 0.31 -0.45 -0.55 8.46 7.68 2nwbA1 ARG 188 HA -0.07 0.05 0.59 -0.75 4.34 4.15 2nwbA1 ARG 188 HB2 -0.16 0.14 0.16 -0.04 1.90 1.99 2nwbA1 ARG 188 HB3 -0.04 0.10 0.15 -0.04 1.80 1.97 2nwbA1 ARG 188 HG2 -0.01 -0.03 -0.04 -0.04 1.67 1.55 2nwbA1 ARG 188 HG3 -0.04 -0.05 0.09 -0.04 1.67 1.64 2nwbA1 ARG 188 HD2 0.02 -0.02 0.00 -0.04 3.22 3.17 2nwbA1 ARG 188 HD3 -0.02 0.01 0.02 -0.04 3.22 3.20 2nwbA1 VAL 189 H -0.02 0.53 -0.10 -0.55 8.24 8.11 2nwbA1 VAL 189 HA -0.01 0.01 0.43 -0.75 4.13 3.81 2nwbA1 VAL 189 HB -0.00 0.13 0.20 -0.04 2.12 2.40 2nwbA1 VAL 189 HG13 0.00 -0.02 -0.09 -0.04 0.97 0.82 2nwbA1 VAL 189 HG23 0.00 0.06 0.02 -0.04 0.95 0.99 2nwbA1 THR 190 H -0.01 0.60 -0.22 -0.55 8.28 8.10 2nwbA1 THR 190 HA 0.00 -0.01 0.42 -0.75 4.39 4.04 2nwbA1 THR 190 HB -0.00 0.17 0.15 -0.04 4.32 4.60 2nwbA1 THR 190 HG23 -0.00 -0.02 -0.05 -0.04 1.22 1.10 2nwbA1 LYS 191 H -0.02 0.44 -0.23 -0.55 8.42 8.06 2nwbA1 LYS 191 HA -0.02 -0.01 0.41 -0.75 4.32 3.95 2nwbA1 LYS 191 HB2 -0.04 0.10 0.17 -0.04 1.87 2.06 2nwbA1 LYS 191 HB3 -0.03 0.11 0.22 -0.04 1.79 2.05 2nwbA1 LYS 191 HG2 -0.02 -0.04 -0.22 -0.04 1.46 1.14 2nwbA1 LYS 191 HG3 -0.03 -0.03 -0.00 -0.04 1.46 1.35 2nwbA1 LYS 191 HD2 -0.04 0.02 0.02 -0.04 1.69 1.65 2nwbA1 LYS 191 HD3 -0.03 0.01 0.02 -0.04 1.68 1.64 2nwbA1 LYS 191 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.86 2nwbA1 LYS 191 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2nwbA1 GLN 192 H -0.02 0.61 -0.16 -0.55 8.47 8.36 2nwbA1 GLN 192 HA -0.02 0.00 0.43 -0.75 4.36 4.02 2nwbA1 GLN 192 HB2 -0.01 0.02 0.12 -0.04 2.15 2.24 2nwbA1 GLN 192 HB3 -0.01 0.12 0.17 -0.04 2.02 2.26 2nwbA1 GLN 192 HG2 -0.01 -0.00 -0.01 -0.04 2.40 2.33 2nwbA1 GLN 192 HG3 -0.01 -0.02 -0.24 -0.04 2.39 2.08 2nwbA1 GLN 192 HE21 -0.01 0.00 -0.01 -0.04 6.97 6.91 2nwbA1 GLN 192 HE22 -0.01 -0.00 -0.03 -0.04 7.69 7.61 2nwbA1 ALA 193 H -0.02 0.59 -0.14 -0.55 8.40 8.29 2nwbA1 ALA 193 HA -0.03 -0.02 0.42 -0.75 4.34 3.96 2nwbA1 ALA 193 HB3 -0.01 0.08 0.08 -0.04 1.41 1.52 2nwbA1 LEU 194 H -0.03 0.60 -0.16 -0.55 8.37 8.23 2nwbA1 LEU 194 HA -0.13 -0.00 0.45 -0.75 4.35 3.91 2nwbA1 LEU 194 HB2 -0.01 0.22 0.17 -0.04 1.64 1.98 2nwbA1 LEU 194 HB3 -0.01 -0.03 -0.06 -0.04 1.64 1.50 2nwbA1 LEU 194 HG 0.11 -0.04 -0.07 -0.04 1.64 1.61 2nwbA1 LEU 194 HD13 0.05 -0.00 -0.03 -0.04 0.93 0.91 2nwbA1 LEU 194 HD23 0.04 -0.00 -0.02 -0.04 0.89 0.87 2nwbA1 GLN 195 H -0.03 0.51 -0.20 -0.55 8.47 8.20 2nwbA1 GLN 195 HA -0.03 -0.01 0.50 -0.75 4.36 4.07 2nwbA1 GLN 195 HB2 -0.02 0.18 0.21 -0.04 2.15 2.48 2nwbA1 GLN 195 HB3 -0.02 -0.08 0.04 -0.04 2.02 1.92 2nwbA1 GLN 195 HG2 -0.02 -0.06 0.05 -0.04 2.40 2.32 2nwbA1 GLN 195 HG3 -0.02 0.15 0.07 -0.04 2.39 2.55 2nwbA1 GLN 195 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.87 2nwbA1 GLN 195 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.60 2nwbA1 ASP 196 H -0.04 0.54 -0.16 -0.55 8.40 8.19 2nwbA1 ASP 196 HA -0.02 -0.01 0.39 -0.75 4.63 4.23 2nwbA1 ASP 196 HB2 -0.05 0.22 0.17 -0.04 2.71 3.01 2nwbA1 ASP 196 HB3 -0.03 -0.06 0.06 -0.04 2.70 2.63 2nwbA1 VAL 197 H -0.11 0.35 -0.53 -0.55 8.24 7.39 2nwbA1 VAL 197 HA -0.11 0.02 0.50 -0.75 4.13 3.79 2nwbA1 VAL 197 HB -0.24 0.26 0.19 -0.04 2.12 2.28 2nwbA1 VAL 197 HG13 -0.27 -0.03 -0.07 -0.04 0.97 0.56 2nwbA1 VAL 197 HG23 -0.60 0.08 0.01 -0.04 0.95 0.40 2nwbA1 ILE 198 H -0.06 0.46 -0.01 -0.55 8.25 8.10 2nwbA1 ILE 198 HA -0.02 -0.00 0.40 -0.75 4.18 3.80 2nwbA1 ILE 198 HB -0.03 0.14 0.23 -0.04 1.89 2.18 2nwbA1 ILE 198 HG12 -0.03 0.16 0.11 -0.04 1.49 1.68 2nwbA1 ILE 198 HG13 -0.02 -0.02 0.02 -0.04 1.21 1.15 2nwbA1 ILE 198 HG23 -0.03 -0.02 -0.13 -0.04 0.93 0.71 2nwbA1 ILE 198 HD13 -0.01 -0.02 -0.10 -0.04 0.88 0.71 2nwbA1 GLU 199 H -0.03 0.65 -0.11 -0.55 8.60 8.56 2nwbA1 GLU 199 HA -0.02 0.01 0.39 -0.75 4.29 3.92 2nwbA1 GLU 199 HB2 -0.01 0.00 0.07 -0.04 2.09 2.11 2nwbA1 GLU 199 HB3 -0.01 0.09 0.11 -0.04 1.99 2.15 2nwbA1 GLU 199 HG2 0.01 -0.01 -0.04 -0.04 2.34 2.26 2nwbA1 GLU 199 HG3 0.02 0.00 -0.29 -0.04 2.34 2.04 2nwbA1 SER 200 H -0.00 0.61 -0.19 -0.55 8.46 8.33 2nwbA1 SER 200 HA 0.10 -0.03 0.42 -0.75 4.49 4.23 2nwbA1 SER 200 HB2 0.04 0.13 0.13 -0.04 3.95 4.21 2nwbA1 SER 200 HB3 0.02 0.06 0.22 -0.04 3.93 4.19 2nwbA1 ASN 201 H -0.00 0.78 -0.07 -0.55 8.53 8.69 2nwbA1 ASN 201 HA -0.02 -0.02 0.40 -0.75 4.76 4.37 2nwbA1 ASN 201 HB2 0.01 0.14 0.13 -0.04 2.88 3.13 2nwbA1 ASN 201 HB3 0.05 -0.07 -0.03 -0.04 2.79 2.69 2nwbA1 ASN 201 HD21 0.15 -0.05 -0.01 -0.04 7.03 7.08 2nwbA1 ASN 201 HD22 0.08 -0.01 -0.03 -0.04 7.74 7.75 2nwbA1 GLN 202 H -0.04 0.51 -0.27 -0.55 8.47 8.12 2nwbA1 GLN 202 HA -0.04 -0.00 0.43 -0.75 4.36 4.00 2nwbA1 GLN 202 HB2 -0.05 0.12 0.14 -0.04 2.15 2.32 2nwbA1 GLN 202 HB3 -0.04 0.08 0.14 -0.04 2.02 2.15 2nwbA1 GLN 202 HG2 -0.06 -0.02 -0.02 -0.04 2.40 2.26 2nwbA1 GLN 202 HG3 -0.04 -0.02 -0.09 -0.04 2.39 2.19 2nwbA1 GLN 202 HE21 -0.52 -0.00 -0.01 -0.04 6.97 6.40 2nwbA1 GLN 202 HE22 -0.14 -0.01 -0.01 -0.04 7.69 7.49 2nwbA1 GLN 203 H -0.10 0.63 -0.03 -0.55 8.47 8.42 2nwbA1 GLN 203 HA -0.08 0.01 0.37 -0.75 4.36 3.90 2nwbA1 GLN 203 HB2 -0.29 0.17 0.18 -0.04 2.15 2.16 2nwbA1 GLN 203 HB3 -0.27 -0.05 -0.03 -0.04 2.02 1.63 2nwbA1 GLN 203 HG2 0.00 0.12 0.05 -0.04 2.40 2.53 2nwbA1 GLN 203 HG3 0.10 -0.04 -0.00 -0.04 2.39 2.41 2nwbA1 GLN 203 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.90 2nwbA1 GLN 203 HE22 0.01 0.01 -0.02 -0.04 7.69 7.64 2nwbA1 LEU 204 H -0.49 0.47 -0.21 -0.55 8.37 7.59 2nwbA1 LEU 204 HA -0.51 -0.02 0.37 -0.75 4.35 3.43 2nwbA1 LEU 204 HB2 -0.35 -0.01 0.08 -0.04 1.64 1.32 2nwbA1 LEU 204 HB3 -0.17 0.16 0.14 -0.04 1.64 1.73 2nwbA1 LEU 204 HG -0.24 0.01 -0.26 -0.04 1.64 1.10 2nwbA1 LEU 204 HD13 0.03 -0.01 -0.07 -0.04 0.93 0.84 2nwbA1 LEU 204 HD23 -0.06 -0.01 -0.05 -0.04 0.89 0.73 2nwbA1 PHE 205 H 0.06 0.51 -0.22 -0.55 8.34 8.14 2nwbA1 PHE 205 HA 0.06 -0.01 0.44 -0.75 4.62 4.36 2nwbA1 PHE 205 HB2 -0.01 0.01 0.13 -0.04 3.15 3.23 2nwbA1 PHE 205 HB3 -0.03 0.16 0.19 -0.04 3.06 3.34 2nwbA1 PHE 205 HD2 0.03 0.00 -0.28 -0.04 7.28 6.99 2nwbA1 PHE 205 HE2 -0.00 -0.01 -0.03 -0.04 7.38 7.30 2nwbA1 PHE 205 HZ -0.03 -0.01 0.01 -0.04 7.32 7.25 2nwbA1 ASN 206 H 0.10 0.47 -0.24 -0.55 8.53 8.31 2nwbA1 ASN 206 HA 0.15 0.09 0.64 -0.75 4.76 4.89 2nwbA1 ASN 206 HB2 0.04 0.05 0.08 -0.04 2.88 3.01 2nwbA1 ASN 206 HB3 0.07 -0.08 0.16 -0.04 2.79 2.90 2nwbA1 ASN 206 HD21 0.01 -0.07 -0.06 -0.04 7.03 6.87 2nwbA1 ASN 206 HD22 0.03 -0.05 -0.10 -0.04 7.74 7.58 2nwbA1 ARG 207 H -0.01 0.20 -0.38 -0.55 8.46 7.72 2nwbA1 ARG 207 HA 0.04 0.16 0.92 -0.75 4.34 4.71 2nwbA1 ARG 207 HB2 0.03 -0.00 0.00 -0.04 1.90 1.88 2nwbA1 ARG 207 HB3 0.08 -0.11 0.02 -0.04 1.80 1.75 2nwbA1 ARG 207 HG2 0.05 -0.04 -0.10 -0.04 1.67 1.54 2nwbA1 ARG 207 HG3 0.01 -0.02 -0.61 -0.04 1.67 1.00 2nwbA1 ARG 207 HD2 0.01 -0.07 -0.06 -0.04 3.22 3.06 2nwbA1 ARG 207 HD3 0.02 -0.03 -0.18 -0.04 3.22 2.99 2nwbA1 LEU 208 H -0.02 0.50 0.16 -0.55 8.37 8.46 2nwbA1 LEU 208 HA 0.07 -0.05 0.50 -0.75 4.35 4.11 2nwbA1 LEU 208 HB2 -0.12 -0.00 0.10 -0.04 1.64 1.58 2nwbA1 LEU 208 HB3 -0.27 0.11 0.10 -0.04 1.64 1.54 2nwbA1 LEU 208 HG 0.02 -0.01 -0.39 -0.04 1.64 1.21 2nwbA1 LEU 208 HD13 0.11 -0.06 0.04 -0.04 0.93 0.98 2nwbA1 LEU 208 HD23 -1.23 -0.00 -0.08 -0.04 0.89 -0.47 2nwbA1 ASP 209 H 0.12 0.06 0.17 -0.55 8.40 8.21 2nwbA1 ASP 209 HA 0.10 0.18 0.61 -0.75 4.63 4.76 2nwbA1 ASP 209 HB2 0.09 0.14 0.14 -0.04 2.71 3.03 2nwbA1 ASP 209 HB3 0.12 -0.12 0.24 -0.04 2.70 2.90 2nwbA1 THR 210 H 0.06 0.31 0.20 -0.55 8.28 8.30 2nwbA1 THR 210 HA 0.27 0.08 0.31 -0.75 4.39 4.29 2nwbA1 THR 210 HB -0.56 0.12 0.16 -0.04 4.32 4.00 2nwbA1 THR 210 HG23 -0.07 -0.03 0.13 -0.04 1.22 1.21 2nwbA1 ASP 211 H 0.13 0.05 -0.18 -0.55 8.40 7.85 2nwbA1 ASP 211 HA 0.25 0.17 0.49 -0.75 4.63 4.79 2nwbA1 ASP 211 HB2 0.18 -0.05 0.11 -0.04 2.71 2.91 2nwbA1 ASP 211 HB3 0.36 0.05 -0.04 -0.04 2.70 3.03 2nwbA1 ARG 212 H 0.21 0.07 -0.03 -0.55 8.46 8.15 2nwbA1 ARG 212 HA 0.09 0.12 0.39 -0.75 4.34 4.19 2nwbA1 ARG 212 HB2 0.11 0.02 0.16 -0.04 1.90 2.14 2nwbA1 ARG 212 HB3 0.02 -0.07 -0.00 -0.04 1.80 1.72 2nwbA1 ARG 212 HG2 0.03 0.01 0.07 -0.04 1.67 1.74 2nwbA1 ARG 212 HG3 -0.03 -0.01 0.06 -0.04 1.67 1.65 2nwbA1 ARG 212 HD2 -0.27 -0.05 0.04 -0.04 3.22 2.90 2nwbA1 ARG 212 HD3 -0.91 0.08 0.02 -0.04 3.22 2.37 2nwbA1 PHE 213 H 0.30 0.58 -0.27 -0.55 8.34 8.40 2nwbA1 PHE 213 HA -0.02 -0.07 0.43 -0.75 4.62 4.22 2nwbA1 PHE 213 HB2 -0.02 -0.07 0.01 -0.04 3.15 3.02 2nwbA1 PHE 213 HB3 0.15 0.20 0.03 -0.04 3.06 3.41 2nwbA1 PHE 213 HD2 -0.15 0.07 -0.02 -0.04 7.28 7.14 2nwbA1 PHE 213 HE2 -1.23 0.09 -0.04 -0.04 7.38 6.17 2nwbA1 PHE 213 HZ -0.39 -0.00 -0.04 -0.04 7.32 6.84 2nwbA1 PHE 214 H 0.27 0.46 -0.04 -0.55 8.34 8.47 2nwbA1 PHE 214 HA -0.48 0.02 0.58 -0.75 4.62 3.98 2nwbA1 PHE 214 HB2 -0.02 0.09 0.19 -0.04 3.15 3.38 2nwbA1 PHE 214 HB3 -0.34 0.05 0.17 -0.04 3.06 2.89 2nwbA1 PHE 214 HD2 -0.92 0.13 -0.07 -0.04 7.28 6.38 2nwbA1 PHE 214 HE2 -0.19 -0.02 -0.02 -0.04 7.38 7.11 2nwbA1 PHE 214 HZ -0.10 -0.04 -0.05 -0.04 7.32 7.09 2nwbA1 TYR 215 H 0.12 0.29 -0.18 -0.55 8.29 7.97 2nwbA1 TYR 215 HA -0.10 0.23 0.93 -0.75 4.56 4.87 2nwbA1 TYR 215 HB2 0.27 -0.03 -0.00 -0.04 3.06 3.25 2nwbA1 TYR 215 HB3 0.16 0.10 0.01 -0.04 2.98 3.21 2nwbA1 TYR 215 HD2 0.16 0.03 -0.07 -0.04 7.15 7.24 2nwbA1 TYR 215 HE2 0.13 -0.07 -0.02 -0.04 6.85 6.85 2nwbA1 CYS 216 H -0.00 0.28 0.03 -0.55 8.50 8.27 2nwbA1 CYS 216 HA 0.05 0.27 1.01 -0.75 4.58 5.15 2nwbA1 CYS 216 HB2 0.01 -0.02 0.05 -0.04 2.97 2.98 2nwbA1 CYS 216 HB3 0.04 -0.11 0.11 -0.04 2.97 2.98 2nwbA1 VAL 217 H -0.22 0.26 0.13 -0.55 8.24 7.86 2nwbA1 VAL 217 HA 0.11 0.15 1.00 -0.75 4.13 4.65 2nwbA1 VAL 217 HB -0.55 0.11 0.26 -0.04 2.12 1.90 2nwbA1 VAL 217 HG13 0.10 -0.01 -0.06 -0.04 0.97 0.95 2nwbA1 VAL 217 HG23 0.09 0.01 -0.24 -0.04 0.95 0.76 2nwbA1 ARG 218 H -0.93 0.71 0.28 -0.55 8.46 7.96 2nwbA1 ARG 218 HA -0.31 -0.04 0.34 -0.75 4.34 3.57 2nwbA1 ARG 218 HB2 -1.33 -0.01 0.13 -0.04 1.90 0.65 2nwbA1 ARG 218 HB3 -0.72 0.18 0.13 -0.04 1.80 1.35 2nwbA1 ARG 218 HG2 -0.25 -0.03 -0.15 -0.04 1.67 1.20 2nwbA1 ARG 218 HG3 -0.21 -0.07 0.04 -0.04 1.67 1.38 2nwbA1 ARG 218 HD2 -0.18 0.07 0.05 -0.04 3.22 3.11 2nwbA1 ARG 218 HD3 -0.59 0.09 0.01 -0.04 3.22 2.68 2nwbA1 PRO 219 HA -0.25 0.05 0.38 -0.51 4.44 4.12 2nwbA1 PRO 219 HB2 -0.44 0.05 0.00 -0.04 2.28 1.85 2nwbA1 PRO 219 HB3 -0.33 0.06 0.05 -0.04 2.02 1.75 2nwbA1 PRO 219 HG2 -0.35 0.05 -0.45 -0.04 2.03 1.24 2nwbA1 PRO 219 HG3 -0.25 0.26 -0.39 -0.04 2.03 1.61 2nwbA1 PRO 219 HD2 -0.31 -0.19 -0.74 -0.04 3.68 2.40 2nwbA1 PRO 219 HD3 -0.46 0.35 -0.22 -0.04 3.65 3.27 2nwbA1 TYR 220 H 0.00 0.40 -0.64 -0.55 8.29 7.50 2nwbA1 TYR 220 HA -0.38 0.18 0.75 -0.75 4.56 4.37 2nwbA1 TYR 220 HB2 -0.41 0.19 0.06 -0.04 3.06 2.85 2nwbA1 TYR 220 HB3 -1.45 -0.09 0.04 -0.04 2.98 1.43 2nwbA1 TYR 220 HD2 -0.56 0.09 -0.05 -0.04 7.15 6.58 2nwbA1 TYR 220 HE2 -0.23 -0.00 0.03 -0.04 6.85 6.61 2nwbA1 TYR 221 H 0.25 0.60 -0.07 -0.55 8.29 8.52 2nwbA1 TYR 221 HA 0.33 0.11 0.76 -0.75 4.56 5.01 2nwbA1 TYR 221 HB2 0.09 0.13 0.14 -0.04 3.06 3.38 2nwbA1 TYR 221 HB3 0.16 0.01 0.19 -0.04 2.98 3.29 2nwbA1 TYR 221 HD2 0.17 0.09 -0.05 -0.04 7.15 7.32 2nwbA1 TYR 221 HE2 0.42 -0.05 -0.16 -0.04 6.85 7.02 2nwbA1 LYS 222 H 0.08 0.17 -0.53 -0.55 8.42 7.59 2nwbA1 LYS 222 HA 0.06 0.06 0.55 -0.75 4.32 4.25 2nwbA1 LYS 222 HB2 0.01 0.05 -0.06 -0.04 1.87 1.83 2nwbA1 LYS 222 HB3 0.02 0.06 0.04 -0.04 1.79 1.87 2nwbA1 LYS 222 HG2 -0.05 -0.06 -0.01 -0.04 1.46 1.29 2nwbA1 LYS 222 HG3 -0.08 -0.05 -0.08 -0.04 1.46 1.21 2nwbA1 LYS 222 HD2 -0.15 0.16 0.05 -0.04 1.69 1.71 2nwbA1 LYS 222 HD3 -0.08 -0.05 0.03 -0.04 1.68 1.54 2nwbA1 LYS 222 HE2 -0.14 -0.08 0.02 -0.04 2.99 2.75 2nwbA1 LYS 222 HE3 -0.22 -0.06 0.07 -0.04 2.99 2.74 2nwbA1 PRO 223 HA -0.01 0.28 0.57 -0.51 4.44 4.77 2nwbA1 PRO 223 HB2 0.03 -0.04 -0.05 -0.04 2.28 2.18 2nwbA1 PRO 223 HB3 0.01 -0.01 -0.13 -0.04 2.02 1.85 2nwbA1 PRO 223 HG2 0.02 0.01 0.05 -0.04 2.03 2.07 2nwbA1 PRO 223 HG3 0.03 -0.09 0.09 -0.04 2.03 2.02 2nwbA1 PRO 223 HD2 0.03 0.09 0.21 -0.04 3.68 3.96 2nwbA1 PRO 223 HD3 0.04 0.15 0.24 -0.04 3.65 4.04 2nwbA1 TYR 224 H -0.20 0.49 0.21 -0.55 8.29 8.24 2nwbA1 TYR 224 HA 0.05 0.06 0.58 -0.75 4.56 4.49 2nwbA1 TYR 224 HB2 0.05 -0.08 -0.03 -0.04 3.06 2.97 2nwbA1 TYR 224 HB3 0.04 0.13 -0.25 -0.04 2.98 2.85 2nwbA1 TYR 224 HD2 0.09 0.18 -0.39 -0.04 7.15 6.99 2nwbA1 TYR 224 HE2 0.14 0.01 -0.08 -0.04 6.85 6.87 2nwbA1 ARG 225 H 0.22 0.08 -0.02 -0.55 8.46 8.19 2nwbA1 ARG 225 HA 0.16 0.24 0.56 -0.75 4.34 4.54 2nwbA1 ARG 225 HB2 0.12 -0.11 -0.11 -0.04 1.90 1.76 2nwbA1 ARG 225 HB3 0.11 0.14 -0.35 -0.04 1.80 1.66 2nwbA1 ARG 225 HG2 0.05 0.06 -0.45 -0.04 1.67 1.28 2nwbA1 ARG 225 HG3 0.07 -0.14 -0.19 -0.04 1.67 1.37 2nwbA1 ARG 225 HD2 0.06 -0.09 -0.44 -0.04 3.22 2.70 2nwbA1 ARG 225 HD3 0.05 0.05 -0.47 -0.04 3.22 2.80 2nwbA1 VAL 226 H 0.30 0.82 0.09 -0.55 8.24 8.90 2nwbA1 VAL 226 HA 0.22 0.06 0.74 -0.75 4.13 4.40 2nwbA1 VAL 226 HB 0.31 -0.03 0.13 -0.04 2.12 2.48 2nwbA1 VAL 226 HG13 0.06 -0.00 -0.01 -0.04 0.97 0.98 2nwbA1 VAL 226 HG23 0.16 0.04 -0.20 -0.04 0.95 0.91 2nwbA1 GLY 227 H 0.12 0.13 0.04 -0.55 8.43 8.17 2nwbA1 GLY 227 HA2 0.08 0.05 0.32 -0.51 4.01 3.94 2nwbA1 GLY 227 HA3 0.11 0.10 0.65 -0.51 4.01 4.36 2nwbA1 SER 228 H 0.07 0.14 0.21 -0.55 8.46 8.33 2nwbA1 SER 228 HA 0.05 0.11 0.79 -0.75 4.49 4.68 2nwbA1 SER 228 HB2 0.02 0.17 0.15 -0.04 3.95 4.25 2nwbA1 SER 228 HB3 0.03 -0.07 0.06 -0.04 3.93 3.92 2nwbA1 VAL 229 H 0.08 0.15 0.01 -0.55 8.24 7.92 2nwbA1 VAL 229 HA -0.09 0.14 0.68 -0.75 4.13 4.10 2nwbA1 VAL 229 HB -0.09 0.06 0.08 -0.04 2.12 2.13 2nwbA1 VAL 229 HG13 -0.54 0.02 -0.12 -0.04 0.97 0.28 2nwbA1 VAL 229 HG23 -0.01 -0.02 0.00 -0.04 0.95 0.87 2nwbA1 VAL 230 H -0.17 0.15 0.11 -0.55 8.24 7.78 2nwbA1 VAL 230 HA -0.02 0.14 0.52 -0.75 4.13 4.02 2nwbA1 VAL 230 HB -0.08 -0.03 0.03 -0.04 2.12 2.00 2nwbA1 VAL 230 HG13 -0.01 -0.01 -0.36 -0.04 0.97 0.55 2nwbA1 VAL 230 HG23 -0.01 0.01 -0.17 -0.04 0.95 0.74 2nwbA1 TYR 231 H 0.05 0.59 0.16 -0.55 8.29 8.54 2nwbA1 TYR 231 HA 0.04 0.08 0.83 -0.75 4.56 4.75 2nwbA1 TYR 231 HB2 -0.17 0.06 0.06 -0.04 3.06 2.97 2nwbA1 TYR 231 HB3 0.02 0.05 -0.07 -0.04 2.98 2.94 2nwbA1 TYR 231 HD2 0.04 0.03 -0.07 -0.04 7.15 7.12 2nwbA1 TYR 231 HE2 0.04 0.08 -0.01 -0.04 6.85 6.92 2nwbA1 ARG 232 H 0.11 0.09 0.06 -0.55 8.46 8.17 2nwbA1 ARG 232 HA 0.03 0.01 0.39 -0.75 4.34 4.01 2nwbA1 ARG 232 HB2 -0.02 0.04 0.10 -0.04 1.90 1.98 2nwbA1 ARG 232 HB3 -0.02 -0.04 0.07 -0.04 1.80 1.77 2nwbA1 ARG 232 HG2 -0.13 -0.02 0.02 -0.04 1.67 1.49 2nwbA1 ARG 232 HG3 -0.04 -0.09 0.05 -0.04 1.67 1.55 2nwbA1 ARG 232 HD2 -0.20 0.06 -0.47 -0.04 3.22 2.57 2nwbA1 ARG 232 HD3 -0.16 0.04 -0.08 -0.04 3.22 2.97 2nwbA1 GLY 233 H 0.06 0.05 0.05 -0.55 8.43 8.03 2nwbA1 GLY 233 HA2 0.10 0.10 0.43 -0.51 4.01 4.13 2nwbA1 GLY 233 HA3 0.15 0.39 0.21 -0.51 4.01 4.25 2nwbA1 ALA 234 H -0.01 0.13 0.11 -0.55 8.40 8.09 2nwbA1 ALA 234 HA 0.17 0.05 0.46 -0.75 4.34 4.27 2nwbA1 ALA 234 HB3 -0.15 0.01 0.04 -0.04 1.41 1.27 2nwbA1 ASN 235 H 0.11 0.18 0.25 -0.55 8.53 8.53 2nwbA1 ASN 235 HA 0.13 0.25 0.83 -0.75 4.76 5.21 2nwbA1 ASN 235 HB2 0.05 -0.07 0.00 -0.04 2.88 2.81 2nwbA1 ASN 235 HB3 0.08 -0.05 0.05 -0.04 2.79 2.83 2nwbA1 ASN 235 HD21 -0.05 0.07 -0.07 -0.04 7.03 6.94 2nwbA1 ASN 235 HD22 -0.04 -0.06 -0.07 -0.04 7.74 7.53 2nwbA1 ALA 236 H 0.11 0.26 0.11 -0.55 8.40 8.33 2nwbA1 ALA 236 HA 0.06 0.07 0.38 -0.75 4.34 4.09 2nwbA1 ALA 236 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 2nwbA1 GLY 237 H 0.11 -0.01 -0.72 -0.55 8.43 7.27 2nwbA1 GLY 237 HA2 0.36 0.14 0.62 -0.51 4.01 4.63 2nwbA1 GLY 237 HA3 0.04 0.02 0.23 -0.51 4.01 3.80 2nwbA1 ASP 238 H 0.20 0.48 -0.30 -0.55 8.40 8.23 2nwbA1 ASP 238 HA 0.06 0.15 0.64 -0.75 4.63 4.72 2nwbA1 ASP 238 HB2 0.16 -0.01 0.32 -0.04 2.71 3.14 2nwbA1 ASP 238 HB3 0.18 0.22 0.16 -0.04 2.70 3.21 2nwbA1 PHE 239 H -0.07 0.58 0.01 -0.55 8.34 8.31 2nwbA1 PHE 239 HA 0.02 0.02 0.38 -0.75 4.62 4.28 2nwbA1 PHE 239 HB2 0.02 -0.12 0.10 -0.04 3.15 3.12 2nwbA1 PHE 239 HB3 0.03 0.20 -0.02 -0.04 3.06 3.23 2nwbA1 PHE 239 HD2 0.01 -0.10 -0.40 -0.04 7.28 6.74 2nwbA1 PHE 239 HE2 0.01 0.07 0.02 -0.04 7.38 7.43 2nwbA1 PHE 239 HZ -0.16 0.07 -0.02 -0.04 7.32 7.16 2nwbA1 ALA 240 H 0.08 0.11 0.11 -0.55 8.40 8.16 2nwbA1 ALA 240 HA -0.10 0.13 0.39 -0.75 4.34 4.01 2nwbA1 ALA 240 HB3 0.02 0.05 0.11 -0.04 1.41 1.56 2nwbA1 GLY 241 H 0.08 0.08 -0.11 -0.55 8.43 7.93 2nwbA1 GLY 241 HA2 0.02 0.06 0.29 -0.51 4.01 3.86 2nwbA1 GLY 241 HA3 0.13 0.08 0.16 -0.51 4.01 3.86 2nwbA1 ILE 242 H -1.14 0.18 -0.19 -0.55 8.25 6.55 2nwbA1 ILE 242 HA -0.37 0.05 0.36 -0.75 4.18 3.47 2nwbA1 ILE 242 HB -0.81 0.00 0.08 -0.04 1.89 1.12 2nwbA1 ILE 242 HG12 -0.31 0.03 -0.05 -0.04 1.49 1.12 2nwbA1 ILE 242 HG13 -0.19 -0.02 -0.23 -0.04 1.21 0.74 2nwbA1 ILE 242 HG23 -0.68 0.04 0.03 -0.04 0.93 0.29 2nwbA1 ILE 242 HD13 -0.35 0.00 0.01 -0.04 0.88 0.50 2nwbA1 ASN 243 H -0.32 0.33 -0.08 -0.55 8.53 7.92 2nwbA1 ASN 243 HA -0.00 0.04 0.55 -0.75 4.76 4.59 2nwbA1 ASN 243 HB2 -0.12 0.08 0.08 -0.04 2.88 2.88 2nwbA1 ASN 243 HB3 -0.01 -0.02 0.03 -0.04 2.79 2.74 2nwbA1 ASN 243 HD21 -0.21 0.04 -0.08 -0.04 7.03 6.74 2nwbA1 ASN 243 HD22 -0.03 -0.04 -0.05 -0.04 7.74 7.58 2nwbA1 VAL 244 H -0.12 0.57 -0.20 -0.55 8.24 7.95 2nwbA1 VAL 244 HA -0.02 0.06 0.41 -0.75 4.13 3.83 2nwbA1 VAL 244 HB -0.04 0.12 0.03 -0.04 2.12 2.20 2nwbA1 VAL 244 HG13 -0.01 -0.00 -0.13 -0.04 0.97 0.78 2nwbA1 VAL 244 HG23 -0.01 0.02 -0.19 -0.04 0.95 0.72 2nwbA1 ILE 245 H -0.10 0.45 -0.20 -0.55 8.25 7.85 2nwbA1 ILE 245 HA -0.10 0.03 0.44 -0.75 4.18 3.79 2nwbA1 ILE 245 HB -0.28 0.16 0.14 -0.04 1.89 1.87 2nwbA1 ILE 245 HG12 -0.05 -0.01 -0.13 -0.04 1.49 1.26 2nwbA1 ILE 245 HG13 -0.04 0.14 0.03 -0.04 1.21 1.29 2nwbA1 ILE 245 HG23 -0.61 -0.01 -0.10 -0.04 0.93 0.17 2nwbA1 ILE 245 HD13 0.14 -0.01 -0.06 -0.04 0.88 0.91 2nwbA1 ASP 246 H -0.07 0.40 -0.13 -0.55 8.40 8.05 2nwbA1 ASP 246 HA -0.04 0.02 0.31 -0.75 4.63 4.17 2nwbA1 ASP 246 HB2 0.05 0.14 0.15 -0.04 2.71 3.01 2nwbA1 ASP 246 HB3 -0.13 -0.08 -0.10 -0.04 2.70 2.35 2nwbA1 LEU 247 H -0.05 0.55 -0.18 -0.55 8.37 8.15 2nwbA1 LEU 247 HA -0.16 0.06 0.45 -0.75 4.35 3.95 2nwbA1 LEU 247 HB2 -0.01 0.10 0.12 -0.04 1.64 1.80 2nwbA1 LEU 247 HB3 -0.02 0.15 -0.07 -0.04 1.64 1.66 2nwbA1 LEU 247 HG 0.00 0.05 -0.10 -0.04 1.64 1.55 2nwbA1 LEU 247 HD13 -0.13 -0.01 -0.23 -0.04 0.93 0.52 2nwbA1 LEU 247 HD23 0.11 0.02 -0.14 -0.04 0.89 0.84 2nwbA1 THR 248 H -0.04 0.60 -0.04 -0.55 8.28 8.25 2nwbA1 THR 248 HA -0.01 0.15 0.50 -0.75 4.39 4.27 2nwbA1 THR 248 HB -0.01 -0.01 0.12 -0.04 4.32 4.38 2nwbA1 THR 248 HG23 0.01 -0.02 -0.04 -0.04 1.22 1.13 2nwbA1 LEU 249 H -0.04 0.66 -0.14 -0.55 8.37 8.31 2nwbA1 LEU 249 HA 0.23 -0.00 0.62 -0.75 4.35 4.45 2nwbA1 LEU 249 HB2 -0.05 0.11 0.11 -0.04 1.64 1.77 2nwbA1 LEU 249 HB3 -0.00 -0.04 0.13 -0.04 1.64 1.68 2nwbA1 LEU 249 HG -0.06 0.05 0.06 -0.04 1.64 1.65 2nwbA1 LEU 249 HD13 -0.17 -0.01 -0.07 -0.04 0.93 0.64 2nwbA1 LEU 249 HD23 0.08 -0.01 -0.01 -0.04 0.89 0.91 2nwbA1 GLY 250 H -0.06 0.35 -0.62 -0.55 8.43 7.55 2nwbA1 GLY 250 HA2 -0.16 0.17 0.39 -0.51 4.01 3.90 2nwbA1 GLY 250 HA3 -0.03 -0.15 0.48 -0.51 4.01 3.80 2nwbA1 LEU 251 H -0.12 0.18 -0.22 -0.55 8.37 7.66 2nwbA1 LEU 251 HA -0.14 0.02 0.44 -0.75 4.35 3.92 2nwbA1 LEU 251 HB2 -0.05 -0.05 0.08 -0.04 1.64 1.58 2nwbA1 LEU 251 HB3 -0.05 0.11 0.09 -0.04 1.64 1.74 2nwbA1 LEU 251 HG -0.03 -0.02 -0.05 -0.04 1.64 1.49 2nwbA1 LEU 251 HD13 0.07 0.00 0.08 -0.04 0.93 1.04 2nwbA1 LEU 251 HD23 -0.02 0.00 0.03 -0.04 0.89 0.86 2nwbA1 CYS 252 H -0.44 0.28 -0.28 -0.55 8.50 7.52 2nwbA1 CYS 252 HA -0.54 0.22 0.83 -0.75 4.58 4.33 2nwbA1 CYS 252 HB2 -0.74 -0.04 -0.23 -0.04 2.97 1.92 2nwbA1 CYS 252 HB3 -1.39 -0.07 -0.04 -0.04 2.97 1.42 2nwbA1 PHE 253 H -0.23 0.17 0.07 -0.55 8.34 7.80 2nwbA1 PHE 253 HA -0.11 0.26 1.01 -0.75 4.62 5.02 2nwbA1 PHE 253 HB2 -0.05 -0.08 0.06 -0.04 3.15 3.04 2nwbA1 PHE 253 HB3 -0.03 -0.02 -0.00 -0.04 3.06 2.97 2nwbA1 PHE 253 HD2 -0.05 -0.04 -0.05 -0.04 7.28 7.09 2nwbA1 PHE 253 HE2 -0.02 0.07 -0.16 -0.04 7.38 7.23 2nwbA1 PHE 253 HZ -0.00 -0.04 -0.27 -0.04 7.32 6.97 2nwbA1 ALA 254 H 0.04 0.31 0.13 -0.55 8.40 8.33 2nwbA1 ALA 254 HA 0.21 0.05 0.40 -0.75 4.34 4.25 2nwbA1 ALA 254 HB3 0.10 0.05 0.11 -0.04 1.41 1.63 2nwbA1 ASN 255 H 0.13 0.06 -0.23 -0.55 8.53 7.94 2nwbA1 ASN 255 HA 0.07 0.16 0.43 -0.75 4.76 4.66 2nwbA1 ASN 255 HB2 0.04 0.01 0.13 -0.04 2.88 3.02 2nwbA1 ASN 255 HB3 0.06 0.05 0.07 -0.04 2.79 2.93 2nwbA1 ASN 255 HD21 0.10 0.02 -0.03 -0.04 7.03 7.08 2nwbA1 ASN 255 HD22 0.08 0.05 0.00 -0.04 7.74 7.83 2nwbA1 GLU 256 H 0.13 0.33 -0.64 -0.55 8.60 7.87 2nwbA1 GLU 256 HA 0.04 0.19 0.97 -0.75 4.29 4.74 2nwbA1 GLU 256 HB2 0.14 0.16 0.17 -0.04 2.09 2.52 2nwbA1 GLU 256 HB3 0.08 -0.12 0.04 -0.04 1.99 1.94 2nwbA1 GLU 256 HG2 -0.01 0.06 -0.01 -0.04 2.34 2.34 2nwbA1 GLU 256 HG3 0.00 -0.03 -0.16 -0.04 2.34 2.11 2nwbA1 ALA 257 H 0.04 0.24 0.14 -0.55 8.40 8.27 2nwbA1 ALA 257 HA 0.04 0.09 0.33 -0.75 4.34 4.05 2nwbA1 ALA 257 HB3 0.02 0.03 0.10 -0.04 1.41 1.52 2nwbA1 SER 258 H 0.05 0.09 -0.19 -0.55 8.46 7.86 2nwbA1 SER 258 HA 0.02 0.08 0.33 -0.75 4.49 4.16 2nwbA1 SER 258 HB2 0.04 0.05 0.01 -0.04 3.95 4.00 2nwbA1 SER 258 HB3 0.03 0.02 0.08 -0.04 3.93 4.02 2nwbA1 TYR 259 H 0.18 0.23 -0.20 -0.55 8.29 7.95 2nwbA1 TYR 259 HA -0.02 0.09 0.58 -0.75 4.56 4.46 2nwbA1 TYR 259 HB2 0.04 -0.06 0.09 -0.04 3.06 3.08 2nwbA1 TYR 259 HB3 0.04 0.21 0.10 -0.04 2.98 3.28 2nwbA1 TYR 259 HD2 -0.01 0.03 -0.19 -0.04 7.15 6.93 2nwbA1 TYR 259 HE2 -0.06 0.04 -0.12 -0.04 6.85 6.67 2nwbA1 SER 260 H 0.13 0.55 0.06 -0.55 8.46 8.65 2nwbA1 SER 260 HA 0.02 0.02 0.42 -0.75 4.49 4.19 2nwbA1 SER 260 HB2 0.07 -0.04 0.05 -0.04 3.95 3.99 2nwbA1 SER 260 HB3 0.10 0.23 0.16 -0.04 3.93 4.38 2nwbA1 GLN 261 H -0.01 0.60 -0.25 -0.55 8.47 8.26 2nwbA1 GLN 261 HA -0.03 0.01 0.36 -0.75 4.36 3.94 2nwbA1 GLN 261 HB2 -0.01 0.01 0.07 -0.04 2.15 2.18 2nwbA1 GLN 261 HB3 -0.04 0.12 0.06 -0.04 2.02 2.13 2nwbA1 GLN 261 HG2 -0.03 -0.02 -0.06 -0.04 2.40 2.26 2nwbA1 GLN 261 HG3 -0.05 -0.01 -0.24 -0.04 2.39 2.05 2nwbA1 GLN 261 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.92 2nwbA1 GLN 261 HE22 -0.04 -0.03 -0.01 -0.04 7.69 7.57 2nwbA1 MET 262 H -0.16 0.32 -0.32 -0.55 8.47 7.76 2nwbA1 MET 262 HA -0.18 0.03 0.36 -0.75 4.52 3.98 2nwbA1 MET 262 HB2 -0.19 0.04 0.12 -0.04 2.15 2.09 2nwbA1 MET 262 HB3 -0.42 0.17 0.15 -0.04 2.03 1.89 2nwbA1 MET 262 HG2 -0.32 -0.01 -0.30 -0.04 2.63 1.97 2nwbA1 MET 262 HG3 -0.20 -0.03 -0.02 -0.04 2.56 2.28 2nwbA1 MET 262 HE3 -0.08 0.01 -0.05 -0.04 2.10 1.94 2nwbA1 LEU 263 H -0.33 0.41 -0.30 -0.55 8.37 7.60 2nwbA1 LEU 263 HA -0.55 0.02 0.42 -0.75 4.35 3.48 2nwbA1 LEU 263 HB2 -0.27 0.17 0.15 -0.04 1.64 1.64 2nwbA1 LEU 263 HB3 -0.65 -0.07 -0.01 -0.04 1.64 0.86 2nwbA1 LEU 263 HG -0.48 0.29 0.00 -0.04 1.64 1.41 2nwbA1 LEU 263 HD13 0.09 -0.02 -0.09 -0.04 0.93 0.87 2nwbA1 LEU 263 HD23 -0.44 -0.03 -0.10 -0.04 0.89 0.28 2nwbA1 VAL 264 H -0.21 0.57 -0.09 -0.55 8.24 7.96 2nwbA1 VAL 264 HA 0.11 -0.02 0.39 -0.75 4.13 3.86 2nwbA1 VAL 264 HB -0.02 0.15 0.16 -0.04 2.12 2.37 2nwbA1 VAL 264 HG13 0.10 -0.02 -0.07 -0.04 0.97 0.94 2nwbA1 VAL 264 HG23 0.12 0.07 0.04 -0.04 0.95 1.14 2nwbA1 ASP 265 H -0.16 0.49 -0.30 -0.55 8.40 7.88 2nwbA1 ASP 265 HA -0.03 0.05 0.43 -0.75 4.63 4.33 2nwbA1 ASP 265 HB2 -0.15 0.08 0.05 -0.04 2.71 2.65 2nwbA1 ASP 265 HB3 -0.13 -0.05 0.14 -0.04 2.70 2.61 2nwbA1 LYS 266 H -0.25 0.32 -0.68 -0.55 8.42 7.25 2nwbA1 LYS 266 HA -0.12 0.17 0.82 -0.75 4.32 4.44 2nwbA1 LYS 266 HB2 -0.11 -0.13 0.02 -0.04 1.87 1.61 2nwbA1 LYS 266 HB3 -0.21 0.05 -0.15 -0.04 1.79 1.45 2nwbA1 LYS 266 HG2 -0.34 0.42 0.12 -0.04 1.46 1.61 2nwbA1 LYS 266 HG3 -0.41 0.11 -0.04 -0.04 1.46 1.08 2nwbA1 LYS 266 HD2 -0.30 -0.06 -0.09 -0.04 1.69 1.20 2nwbA1 LYS 266 HD3 -0.19 -0.11 -0.12 -0.04 1.68 1.22 2nwbA1 LYS 266 HE2 -0.16 -0.04 -0.09 -0.04 2.99 2.66 2nwbA1 LYS 266 HE3 -0.22 0.02 -0.11 -0.04 2.99 2.63 2nwbA1 PHE 267 H -0.16 0.36 0.07 -0.55 8.34 8.05 2nwbA1 PHE 267 HA 0.03 -0.02 0.33 -0.75 4.62 4.20 2nwbA1 PHE 267 HB2 0.04 0.07 0.17 -0.04 3.15 3.39 2nwbA1 PHE 267 HB3 0.03 0.00 -0.03 -0.04 3.06 3.03 2nwbA1 PHE 267 HD2 0.00 -0.03 0.03 -0.04 7.28 7.24 2nwbA1 PHE 267 HE2 -0.01 -0.04 -0.09 -0.04 7.38 7.20 2nwbA1 PHE 267 HZ -0.01 0.00 -0.10 -0.04 7.32 7.17 2nwbA1 LEU 268 H 0.28 0.18 -0.18 -0.55 8.37 8.11 2nwbA1 LEU 268 HA 0.13 0.21 0.38 -0.75 4.35 4.32 2nwbA1 LEU 268 HB2 0.23 0.03 -0.08 -0.04 1.64 1.78 2nwbA1 LEU 268 HB3 0.06 -0.08 -0.08 -0.04 1.64 1.51 2nwbA1 LEU 268 HG 0.18 -0.03 -0.03 -0.04 1.64 1.71 2nwbA1 LEU 268 HD13 0.14 0.01 -0.11 -0.04 0.93 0.93 2nwbA1 LEU 268 HD23 0.08 0.02 -0.23 -0.04 0.89 0.73 2nwbA1 TYR 269 H 0.36 0.38 -0.79 -0.55 8.29 7.70 2nwbA1 TYR 269 HA 0.07 0.09 0.71 -0.75 4.56 4.67 2nwbA1 TYR 269 HB2 0.02 0.16 0.10 -0.04 3.06 3.30 2nwbA1 TYR 269 HB3 0.03 -0.16 0.20 -0.04 2.98 3.00 2nwbA1 TYR 269 HD2 0.02 -0.16 -0.14 -0.04 7.15 6.83 2nwbA1 TYR 269 HE2 0.04 0.11 -0.20 -0.04 6.85 6.76 2nwbA1 MET 270 H 0.15 0.54 -0.23 -0.55 8.47 8.37 2nwbA1 MET 270 HA 0.09 0.10 0.81 -0.75 4.52 4.77 2nwbA1 MET 270 HB2 0.10 -0.26 0.09 -0.04 2.15 2.03 2nwbA1 MET 270 HB3 0.12 0.03 -0.37 -0.04 2.03 1.77 2nwbA1 MET 270 HG2 0.15 0.35 0.02 -0.04 2.63 3.12 2nwbA1 MET 270 HG3 0.10 0.06 -0.27 -0.04 2.56 2.40 2nwbA1 MET 270 HE3 -0.02 0.02 -0.37 -0.04 2.10 1.69 2nwbA1 MET 271 H -0.03 0.02 0.15 -0.55 8.47 8.07 2nwbA1 MET 271 HA -0.17 0.26 0.47 -0.75 4.52 4.32 2nwbA1 MET 271 HB2 -0.11 -0.15 0.15 -0.04 2.15 1.99 2nwbA1 MET 271 HB3 -0.26 0.02 0.11 -0.04 2.03 1.86 2nwbA1 MET 271 HG2 -0.21 -0.04 0.10 -0.04 2.63 2.44 2nwbA1 MET 271 HG3 -0.40 0.03 0.03 -0.04 2.56 2.19 2nwbA1 MET 271 HE3 -0.93 0.01 -0.05 -0.04 2.10 1.09 2nwbA1 PRO 272 HA -0.08 0.16 0.47 -0.51 4.44 4.48 2nwbA1 PRO 272 HB2 -0.34 -0.09 0.11 -0.04 2.28 1.92 2nwbA1 PRO 272 HB3 -0.16 0.10 0.14 -0.04 2.02 2.05 2nwbA1 PRO 272 HG2 -0.39 0.08 0.14 -0.04 2.03 1.81 2nwbA1 PRO 272 HG3 -0.04 0.33 0.16 -0.04 2.03 2.45 2nwbA1 PRO 272 HD2 -0.54 -0.02 0.23 -0.04 3.68 3.31 2nwbA1 PRO 272 HD3 -0.08 0.23 0.24 -0.04 3.65 4.00 2nwbA1 GLU 273 H -0.21 0.12 -0.23 -0.55 8.60 7.74 2nwbA1 GLU 273 HA -0.10 0.12 0.44 -0.75 4.29 4.01 2nwbA1 GLU 273 HB2 -0.16 0.01 0.09 -0.04 2.09 1.99 2nwbA1 GLU 273 HB3 -0.07 -0.00 -0.05 -0.04 1.99 1.82 2nwbA1 GLU 273 HG2 -0.05 0.00 0.03 -0.04 2.34 2.28 2nwbA1 GLU 273 HG3 -0.09 0.04 0.05 -0.04 2.34 2.30 2nwbA1 ASP 274 H -0.05 0.28 -0.28 -0.55 8.40 7.80 2nwbA1 ASP 274 HA 0.01 0.06 0.53 -0.75 4.63 4.48 2nwbA1 ASP 274 HB2 0.02 0.15 0.16 -0.04 2.71 3.00 2nwbA1 ASP 274 HB3 0.06 -0.06 0.02 -0.04 2.70 2.68 2nwbA1 GLN 275 H -0.01 0.43 -0.23 -0.55 8.47 8.12 2nwbA1 GLN 275 HA 0.15 0.02 0.43 -0.75 4.36 4.20 2nwbA1 GLN 275 HB2 -0.06 0.18 0.17 -0.04 2.15 2.40 2nwbA1 GLN 275 HB3 -0.15 -0.04 -0.02 -0.04 2.02 1.77 2nwbA1 GLN 275 HG2 0.19 -0.04 -0.00 -0.04 2.40 2.51 2nwbA1 GLN 275 HG3 0.05 0.10 -0.19 -0.04 2.39 2.31 2nwbA1 GLN 275 HE21 0.05 0.30 0.08 -0.04 6.97 7.36 2nwbA1 GLN 275 HE22 0.05 0.23 -0.11 -0.04 7.69 7.81 2nwbA1 GLN 276 H -0.06 0.50 -0.10 -0.55 8.47 8.27 2nwbA1 GLN 276 HA -0.08 0.04 0.37 -0.75 4.36 3.93 2nwbA1 GLN 276 HB2 -0.07 0.07 0.13 -0.04 2.15 2.24 2nwbA1 GLN 276 HB3 -0.05 0.06 0.14 -0.04 2.02 2.13 2nwbA1 GLN 276 HG2 -0.05 -0.02 -0.01 -0.04 2.40 2.28 2nwbA1 GLN 276 HG3 -0.04 -0.00 -0.17 -0.04 2.39 2.14 2nwbA1 GLN 276 HE21 -0.05 0.01 -0.01 -0.04 6.97 6.88 2nwbA1 GLN 276 HE22 -0.04 -0.01 -0.03 -0.04 7.69 7.57 2nwbA1 ILE 277 H -0.02 0.38 -0.21 -0.55 8.25 7.85 2nwbA1 ILE 277 HA -0.01 0.06 0.36 -0.75 4.18 3.84 2nwbA1 ILE 277 HB 0.01 -0.01 0.11 -0.04 1.89 1.96 2nwbA1 ILE 277 HG12 -0.01 -0.01 0.02 -0.04 1.49 1.45 2nwbA1 ILE 277 HG13 -0.02 0.16 0.14 -0.04 1.21 1.46 2nwbA1 ILE 277 HG23 0.00 -0.01 -0.11 -0.04 0.93 0.78 2nwbA1 ILE 277 HD13 0.00 -0.05 -0.04 -0.04 0.88 0.75 2nwbA1 LEU 278 H 0.04 0.50 -0.23 -0.55 8.37 8.14 2nwbA1 LEU 278 HA 0.05 -0.02 0.33 -0.75 4.35 3.96 2nwbA1 LEU 278 HB2 0.14 0.22 0.20 -0.04 1.64 2.16 2nwbA1 LEU 278 HB3 0.37 0.04 0.02 -0.04 1.64 2.04 2nwbA1 LEU 278 HG 0.01 -0.09 0.01 -0.04 1.64 1.53 2nwbA1 LEU 278 HD13 -0.03 -0.00 -0.09 -0.04 0.93 0.77 2nwbA1 LEU 278 HD23 0.06 -0.01 -0.12 -0.04 0.89 0.78 2nwbA1 ARG 279 H 0.02 0.69 -0.02 -0.55 8.46 8.60 2nwbA1 ARG 279 HA 0.09 -0.02 0.33 -0.75 4.34 3.98 2nwbA1 ARG 279 HB2 -0.09 0.09 0.10 -0.04 1.90 1.96 2nwbA1 ARG 279 HB3 -0.09 -0.04 -0.01 -0.04 1.80 1.62 2nwbA1 ARG 279 HG2 -0.53 -0.07 0.02 -0.04 1.67 1.06 2nwbA1 ARG 279 HG3 -0.41 0.24 0.09 -0.04 1.67 1.54 2nwbA1 ARG 279 HD2 -0.23 -0.01 -0.08 -0.04 3.22 2.87 2nwbA1 ARG 279 HD3 -0.26 -0.02 -0.03 -0.04 3.22 2.86 2nwbA1 GLU 280 H -0.01 0.49 -0.32 -0.55 8.60 8.22 2nwbA1 GLU 280 HA -0.00 0.00 0.35 -0.75 4.29 3.89 2nwbA1 GLU 280 HB2 -0.02 -0.01 0.09 -0.04 2.09 2.11 2nwbA1 GLU 280 HB3 -0.01 0.16 0.13 -0.04 1.99 2.23 2nwbA1 GLU 280 HG2 -0.01 0.01 -0.23 -0.04 2.34 2.07 2nwbA1 GLU 280 HG3 -0.01 -0.03 0.00 -0.04 2.34 2.26 2nwbA1 CYS 281 H 0.02 0.47 -0.17 -0.55 8.50 8.27 2nwbA1 CYS 281 HA 0.01 0.02 0.45 -0.75 4.58 4.30 2nwbA1 CYS 281 HB2 0.03 0.14 0.12 -0.04 2.97 3.23 2nwbA1 CYS 281 HB3 0.01 -0.08 0.06 -0.04 2.97 2.92 2nwbA1 MET 282 H 0.05 0.49 -0.43 -0.55 8.47 8.02 2nwbA1 MET 282 HA 0.05 -0.03 0.49 -0.75 4.52 4.28 2nwbA1 MET 282 HB2 0.06 0.27 0.11 -0.04 2.15 2.55 2nwbA1 MET 282 HB3 0.08 -0.11 0.13 -0.04 2.03 2.08 2nwbA1 MET 282 HG2 0.13 -0.12 -0.01 -0.04 2.63 2.59 2nwbA1 MET 282 HG3 0.12 0.18 -0.01 -0.04 2.56 2.81 2nwbA1 MET 282 HE3 0.14 -0.02 0.03 -0.04 2.10 2.20 2nwbA1 ARG 283 H 0.02 0.50 -0.45 -0.55 8.46 7.97 2nwbA1 ARG 283 HA 0.02 0.14 0.84 -0.75 4.34 4.59 2nwbA1 ARG 283 HB2 0.01 -0.06 0.19 -0.04 1.90 1.99 2nwbA1 ARG 283 HB3 0.02 -0.02 -0.04 -0.04 1.80 1.72 2nwbA1 ARG 283 HG2 0.01 0.09 -0.02 -0.04 1.67 1.70 2nwbA1 ARG 283 HG3 0.00 0.05 0.01 -0.04 1.67 1.69 2nwbA1 ARG 283 HD2 -0.00 -0.04 -0.01 -0.04 3.22 3.12 2nwbA1 ARG 283 HD3 0.00 -0.03 -0.07 -0.04 3.22 3.09 2nwbA1 ARG 284 H 0.01 0.34 -0.10 -0.55 8.46 8.15 2nwbA1 ARG 284 HA -0.01 0.13 0.87 -0.75 4.34 4.57 2nwbA1 ARG 284 HB2 -0.00 0.03 0.10 -0.04 1.90 1.99 2nwbA1 ARG 284 HB3 -0.01 0.13 0.03 -0.04 1.80 1.91 2nwbA1 ARG 284 HG2 -0.01 -0.06 0.01 -0.04 1.67 1.56 2nwbA1 ARG 284 HG3 -0.02 -0.01 0.10 -0.04 1.67 1.71 2nwbA1 ARG 284 HD2 -0.01 0.07 -0.10 -0.04 3.22 3.14 2nwbA1 ARG 284 HD3 -0.01 0.07 -0.11 -0.04 3.22 3.13 2nwbA1 PRO 285 HA -0.00 0.06 0.52 -0.51 4.44 4.51 2nwbA1 PRO 285 HB2 -0.03 0.02 -0.01 -0.04 2.28 2.21 2nwbA1 PRO 285 HB3 -0.02 -0.02 0.12 -0.04 2.02 2.06 2nwbA1 PRO 285 HG2 -0.03 0.03 0.06 -0.04 2.03 2.05 2nwbA1 PRO 285 HG3 -0.01 0.04 0.03 -0.04 2.03 2.05 2nwbA1 PRO 285 HD2 -0.02 0.09 0.18 -0.04 3.68 3.89 2nwbA1 PRO 285 HD3 -0.01 0.16 0.22 -0.04 3.65 3.98 2nwbA1 ASN 286 H -0.01 0.07 0.21 -0.55 8.53 8.25 2nwbA1 ASN 286 HA -0.01 0.29 0.94 -0.75 4.76 5.23 2nwbA1 ASN 286 HB2 0.00 0.01 -0.02 -0.04 2.88 2.83 2nwbA1 ASN 286 HB3 -0.02 0.26 0.05 -0.04 2.79 3.04 2nwbA1 ASN 286 HD21 0.04 -0.04 0.06 -0.04 7.03 7.05 2nwbA1 ASN 286 HD22 0.00 0.14 0.05 -0.04 7.74 7.89 2nwbA1 LEU 287 H 0.02 0.84 0.32 -0.55 8.37 9.01 2nwbA1 LEU 287 HA -0.17 0.03 0.50 -0.75 4.35 3.96 2nwbA1 LEU 287 HB2 0.09 0.05 0.13 -0.04 1.64 1.87 2nwbA1 LEU 287 HB3 -0.33 -0.03 0.06 -0.04 1.64 1.30 2nwbA1 LEU 287 HG 0.04 0.21 0.10 -0.04 1.64 1.95 2nwbA1 LEU 287 HD13 0.17 0.00 -0.01 -0.04 0.93 1.05 2nwbA1 LEU 287 HD23 -0.10 -0.02 -0.09 -0.04 0.89 0.64 2nwbA1 MET 288 H 0.13 0.24 -0.20 -0.55 8.47 8.09 2nwbA1 MET 288 HA 0.23 0.07 0.37 -0.75 4.52 4.43 2nwbA1 MET 288 HB2 0.24 0.46 0.17 -0.04 2.15 2.97 2nwbA1 MET 288 HB3 0.11 -0.11 0.09 -0.04 2.03 2.08 2nwbA1 MET 288 HG2 0.14 0.05 -0.04 -0.04 2.63 2.74 2nwbA1 MET 288 HG3 0.17 -0.07 -0.16 -0.04 2.56 2.45 2nwbA1 MET 288 HE3 0.06 0.02 -0.05 -0.04 2.10 2.09 2nwbA1 ASP 289 H 0.06 0.14 -0.16 -0.55 8.40 7.89 2nwbA1 ASP 289 HA 0.08 0.05 0.37 -0.75 4.63 4.38 2nwbA1 ASP 289 HB2 0.03 0.02 0.07 -0.04 2.71 2.80 2nwbA1 ASP 289 HB3 0.04 0.03 0.01 -0.04 2.70 2.73 2nwbA1 ASP 290 H -0.04 0.27 -0.43 -0.55 8.40 7.65 2nwbA1 ASP 290 HA -0.05 0.02 0.39 -0.75 4.63 4.24 2nwbA1 ASP 290 HB2 -0.27 0.13 0.22 -0.04 2.71 2.74 2nwbA1 ASP 290 HB3 -0.28 -0.09 -0.02 -0.04 2.70 2.27 2nwbA1 PHE 291 H -0.06 0.66 0.00 -0.55 8.34 8.39 2nwbA1 PHE 291 HA 0.13 -0.01 0.38 -0.75 4.62 4.37 2nwbA1 PHE 291 HB2 -0.14 0.15 0.18 -0.04 3.15 3.30 2nwbA1 PHE 291 HB3 -0.02 -0.02 -0.03 -0.04 3.06 2.96 2nwbA1 PHE 291 HD2 -0.62 0.05 -0.02 -0.04 7.28 6.65 2nwbA1 PHE 291 HE2 -0.37 -0.01 -0.05 -0.04 7.38 6.90 2nwbA1 PHE 291 HZ -0.01 0.06 -0.18 -0.04 7.32 7.14 2nwbA1 LEU 292 H 0.16 0.48 -0.22 -0.55 8.37 8.25 2nwbA1 LEU 292 HA 0.16 0.03 0.35 -0.75 4.35 4.14 2nwbA1 LEU 292 HB2 0.10 0.07 0.12 -0.04 1.64 1.89 2nwbA1 LEU 292 HB3 0.10 -0.05 -0.01 -0.04 1.64 1.64 2nwbA1 LEU 292 HG 0.15 0.13 -0.01 -0.04 1.64 1.87 2nwbA1 LEU 292 HD13 0.11 -0.05 -0.09 -0.04 0.93 0.87 2nwbA1 LEU 292 HD23 0.11 0.01 0.01 -0.04 0.89 0.98 2nwbA1 GLN 293 H 0.09 0.50 -0.27 -0.55 8.47 8.24 2nwbA1 GLN 293 HA 0.06 0.02 0.53 -0.75 4.36 4.22 2nwbA1 GLN 293 HB2 0.04 0.21 0.17 -0.04 2.15 2.54 2nwbA1 GLN 293 HB3 0.04 -0.00 0.01 -0.04 2.02 2.02 2nwbA1 GLN 293 HG2 0.02 -0.03 0.04 -0.04 2.40 2.39 2nwbA1 GLN 293 HG3 0.03 -0.05 0.13 -0.04 2.39 2.46 2nwbA1 GLN 293 HE21 0.03 -0.02 -0.00 -0.04 6.97 6.94 2nwbA1 GLN 293 HE22 0.03 -0.02 0.03 -0.04 7.69 7.68 2nwbA1 ALA 294 H 0.17 0.42 -0.52 -0.55 8.40 7.93 2nwbA1 ALA 294 HA 0.13 0.08 0.72 -0.75 4.34 4.52 2nwbA1 ALA 294 HB3 0.38 0.01 0.08 -0.04 1.41 1.85 2nwbA1 LYS 295 H 0.06 0.29 -0.50 -0.55 8.42 7.72 2nwbA1 LYS 295 HA -0.04 0.14 0.47 -0.75 4.32 4.13 2nwbA1 LYS 295 HB2 0.04 0.21 0.10 -0.04 1.87 2.18 2nwbA1 LYS 295 HB3 0.01 -0.04 0.05 -0.04 1.79 1.78 2nwbA1 LYS 295 HG2 -0.02 -0.06 -0.02 -0.04 1.46 1.31 2nwbA1 LYS 295 HG3 0.01 0.03 0.07 -0.04 1.46 1.53 2nwbA1 LYS 295 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.59 2nwbA1 LYS 295 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.63 2nwbA1 LYS 295 HE2 0.02 -0.04 0.01 -0.04 2.99 2.94 2nwbA1 LYS 295 HE3 0.03 0.03 0.02 -0.04 2.99 3.04 2nwbA1 GLY 296 H 0.00 0.18 -0.13 -0.55 8.43 7.95 2nwbA1 GLY 296 HA2 -0.04 0.12 0.52 -0.51 4.01 4.11 2nwbA1 GLY 296 HA3 -0.01 0.04 0.34 -0.51 4.01 3.87 2nwbA1 CYS 297 H -0.18 0.33 -0.94 -0.55 8.50 7.16 2nwbA1 CYS 297 HA -0.06 0.16 0.75 -0.75 4.58 4.68 2nwbA1 CYS 297 HB2 -0.01 0.21 -0.02 -0.04 2.97 3.10 2nwbA1 CYS 297 HB3 0.13 -0.10 0.11 -0.04 2.97 3.07 2nwbA1 ILE 298 H -0.32 0.34 -0.03 -0.55 8.25 7.68 2nwbA1 ILE 298 HA -1.34 0.07 0.36 -0.75 4.18 2.51 2nwbA1 ILE 298 HB -0.29 0.14 0.21 -0.04 1.89 1.92 2nwbA1 ILE 298 HG12 -0.18 -0.05 -0.18 -0.04 1.49 1.03 2nwbA1 ILE 298 HG13 -0.18 0.03 0.08 -0.04 1.21 1.10 2nwbA1 ILE 298 HG23 0.10 -0.01 -0.02 -0.04 0.93 0.96 2nwbA1 ILE 298 HD13 0.00 -0.00 0.02 -0.04 0.88 0.85 2nwbA1 HIS 299 H -0.02 0.06 -0.38 -0.55 8.41 7.53 2nwbA1 HIS 299 HA -0.12 0.27 0.80 -0.75 4.63 4.83 2nwbA1 HIS 299 HB2 -0.08 -0.04 0.05 -0.04 3.26 3.15 2nwbA1 HIS 299 HB3 -0.06 -0.01 0.21 -0.04 3.20 3.31 2nwbA1 HIS 299 HD2 -0.00 0.02 0.06 -0.04 6.97 7.00 2nwbA1 HIS 299 HE1 0.01 0.08 -0.05 -0.04 7.75 7.73 2nwbA1 GLN 300 H -0.30 0.45 -0.45 -0.55 8.47 7.63 2nwbA1 GLN 300 HA -0.10 0.14 0.79 -0.75 4.36 4.44 2nwbA1 GLN 300 HB2 -0.89 0.15 0.16 -0.04 2.15 1.52 2nwbA1 GLN 300 HB3 -0.66 -0.18 0.08 -0.04 2.02 1.23 2nwbA1 GLN 300 HG2 -0.10 -0.04 -0.07 -0.04 2.40 2.15 2nwbA1 GLN 300 HG3 0.10 -0.01 0.08 -0.04 2.39 2.52 2nwbA1 GLN 300 HE21 0.12 -0.00 0.02 -0.04 6.97 7.07 2nwbA1 GLN 300 HE22 0.14 0.04 0.02 -0.04 7.69 7.84 2nwbA1 ASP 301 H -0.04 0.18 0.19 -0.55 8.40 8.19 2nwbA1 ASP 301 HA -0.07 0.16 0.44 -0.75 4.63 4.41 2nwbA1 ASP 301 HB2 0.05 -0.03 0.21 -0.04 2.71 2.90 2nwbA1 ASP 301 HB3 0.03 0.02 0.01 -0.04 2.70 2.72 2nwbA1 TRP 302 H 0.15 0.11 -0.01 -0.55 7.97 7.67 2nwbA1 TRP 302 HA 0.03 0.06 0.35 -0.75 4.62 4.32 2nwbA1 TRP 302 HB2 0.05 0.12 0.03 -0.04 3.23 3.39 2nwbA1 TRP 302 HB3 0.02 0.01 0.11 -0.04 3.23 3.33 2nwbA1 TRP 302 HD1 0.03 -0.03 0.07 -0.04 7.22 7.25 2nwbA1 TRP 302 HE1 0.04 0.03 0.02 -0.04 10.20 10.25 2nwbA1 TRP 302 HE3 0.13 0.05 -0.46 -0.04 7.59 7.26 2nwbA1 TRP 302 HZ2 0.07 0.01 -0.03 -0.04 7.44 7.46 2nwbA1 TRP 302 HZ3 0.07 0.01 -0.22 -0.04 7.13 6.96 2nwbA1 TRP 302 HH2 0.16 0.04 -0.07 -0.04 7.19 7.28 2nwbA1 TYR 303 H -1.05 0.06 -0.54 -0.55 8.29 6.22 2nwbA1 TYR 303 HA -0.61 0.04 0.37 -0.75 4.56 3.61 2nwbA1 TYR 303 HB2 -1.66 -0.03 0.06 -0.04 3.06 1.39 2nwbA1 TYR 303 HB3 -0.65 0.20 0.13 -0.04 2.98 2.62 2nwbA1 TYR 303 HD2 -0.37 0.02 -0.11 -0.04 7.15 6.65 2nwbA1 TYR 303 HE2 0.04 0.06 -0.08 -0.04 6.85 6.83 2nwbA1 GLN 304 H -0.15 0.47 -0.01 -0.55 8.47 8.24 2nwbA1 GLN 304 HA -0.16 0.05 0.49 -0.75 4.36 3.99 2nwbA1 GLN 304 HB2 -0.25 -0.02 0.05 -0.04 2.15 1.89 2nwbA1 GLN 304 HB3 -0.15 0.11 0.11 -0.04 2.02 2.04 2nwbA1 GLN 304 HG2 -0.12 0.09 0.19 -0.04 2.40 2.51 2nwbA1 GLN 304 HG3 -0.10 -0.05 0.10 -0.04 2.39 2.29 2nwbA1 GLN 304 HE21 -0.04 -0.00 -0.01 -0.04 6.97 6.88 2nwbA1 GLN 304 HE22 -0.06 -0.05 0.04 -0.04 7.69 7.58 2nwbA1 GLU 305 H -0.04 0.52 -0.08 -0.55 8.60 8.45 2nwbA1 GLU 305 HA 0.01 0.04 0.41 -0.75 4.29 3.98 2nwbA1 GLU 305 HB2 0.07 0.02 0.10 -0.04 2.09 2.25 2nwbA1 GLU 305 HB3 -0.03 -0.05 0.01 -0.04 1.99 1.87 2nwbA1 GLU 305 HG2 -0.04 -0.03 0.03 -0.04 2.34 2.26 2nwbA1 GLU 305 HG3 -0.04 0.20 0.12 -0.04 2.34 2.58 2nwbA1 ASN 306 H 0.16 0.64 -0.12 -0.55 8.53 8.66 2nwbA1 ASN 306 HA 0.26 0.02 0.60 -0.75 4.76 4.88 2nwbA1 ASN 306 HB2 0.55 0.21 0.18 -0.04 2.88 3.77 2nwbA1 ASN 306 HB3 0.50 -0.05 0.03 -0.04 2.79 3.23 2nwbA1 ASN 306 HD21 0.23 -0.00 -0.27 -0.04 7.03 6.94 2nwbA1 ASN 306 HD22 0.29 0.95 0.19 -0.04 7.74 9.12 2nwbA1 LEU 307 H -0.17 0.69 -0.01 -0.55 8.37 8.33 2nwbA1 LEU 307 HA -1.05 -0.02 0.46 -0.75 4.35 2.98 2nwbA1 LEU 307 HB2 -0.88 0.35 0.24 -0.04 1.64 1.31 2nwbA1 LEU 307 HB3 -0.44 0.00 0.08 -0.04 1.64 1.24 2nwbA1 LEU 307 HG -0.93 -0.03 0.03 -0.04 1.64 0.67 2nwbA1 LEU 307 HD13 -0.33 0.00 -0.03 -0.04 0.93 0.54 2nwbA1 LEU 307 HD23 -0.40 -0.04 -0.00 -0.04 0.89 0.41 2nwbA1 LYS 308 H -0.16 0.54 -0.15 -0.55 8.42 8.10 2nwbA1 LYS 308 HA -0.11 0.00 0.38 -0.75 4.32 3.84 2nwbA1 LYS 308 HB2 -0.11 0.17 0.20 -0.04 1.87 2.08 2nwbA1 LYS 308 HB3 -0.04 0.06 0.15 -0.04 1.79 1.92 2nwbA1 LYS 308 HG2 -0.04 -0.05 -0.16 -0.04 1.46 1.17 2nwbA1 LYS 308 HG3 -0.06 -0.04 0.03 -0.04 1.46 1.35 2nwbA1 LYS 308 HD2 -0.09 0.02 0.00 -0.04 1.69 1.58 2nwbA1 LYS 308 HD3 -0.02 0.01 -0.00 -0.04 1.68 1.62 2nwbA1 LYS 308 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.91 2nwbA1 LYS 308 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 2nwbA1 LEU 309 H 0.00 0.38 -0.25 -0.55 8.37 7.95 2nwbA1 LEU 309 HA -0.04 -0.00 0.40 -0.75 4.35 3.96 2nwbA1 LEU 309 HB2 -0.01 0.18 0.19 -0.04 1.64 1.96 2nwbA1 LEU 309 HB3 -0.01 0.06 0.10 -0.04 1.64 1.75 2nwbA1 LEU 309 HG -0.11 -0.03 -0.16 -0.04 1.64 1.30 2nwbA1 LEU 309 HD13 -0.06 -0.02 0.04 -0.04 0.93 0.84 2nwbA1 LEU 309 HD23 -0.55 -0.01 0.03 -0.04 0.89 0.32 2nwbA1 PHE 310 H 0.06 0.61 -0.21 -0.55 8.34 8.24 2nwbA1 PHE 310 HA -0.04 -0.03 0.47 -0.75 4.62 4.26 2nwbA1 PHE 310 HB2 -0.05 0.05 0.15 -0.04 3.15 3.26 2nwbA1 PHE 310 HB3 -0.49 0.14 0.29 -0.04 3.06 2.96 2nwbA1 PHE 310 HD2 -0.18 0.02 0.01 -0.04 7.28 7.10 2nwbA1 PHE 310 HE2 0.03 -0.02 -0.01 -0.04 7.38 7.34 2nwbA1 PHE 310 HZ 0.07 0.08 0.00 -0.04 7.32 7.43 2nwbA1 ILE 311 H -0.12 0.79 0.04 -0.55 8.25 8.42 2nwbA1 ILE 311 HA -0.39 -0.04 0.39 -0.75 4.18 3.39 2nwbA1 ILE 311 HB -0.12 0.18 0.13 -0.04 1.89 2.04 2nwbA1 ILE 311 HG12 -0.09 -0.07 0.03 -0.04 1.49 1.32 2nwbA1 ILE 311 HG13 -0.11 0.17 0.09 -0.04 1.21 1.33 2nwbA1 ILE 311 HG23 -0.11 -0.02 -0.08 -0.04 0.93 0.68 2nwbA1 ILE 311 HD13 -0.10 -0.02 -0.13 -0.04 0.88 0.60 2nwbA1 GLU 312 H -0.12 0.43 -0.40 -0.55 8.60 7.97 2nwbA1 GLU 312 HA -0.08 0.00 0.47 -0.75 4.29 3.92 2nwbA1 GLU 312 HB2 -0.07 0.20 0.19 -0.04 2.09 2.37 2nwbA1 GLU 312 HB3 -0.05 -0.09 0.05 -0.04 1.99 1.86 2nwbA1 GLU 312 HG2 -0.05 -0.07 0.03 -0.04 2.34 2.21 2nwbA1 GLU 312 HG3 -0.06 0.42 0.09 -0.04 2.34 2.75 2nwbA1 VAL 313 H -0.14 0.58 -0.03 -0.55 8.24 8.10 2nwbA1 VAL 313 HA -0.06 -0.05 0.43 -0.75 4.13 3.70 2nwbA1 VAL 313 HB -0.15 0.19 0.26 -0.04 2.12 2.38 2nwbA1 VAL 313 HG13 -0.05 -0.04 -0.09 -0.04 0.97 0.76 2nwbA1 VAL 313 HG23 -0.03 0.04 0.12 -0.04 0.95 1.03 2nwbA1 CYS 314 H -0.36 0.52 -0.11 -0.55 8.50 8.01 2nwbA1 CYS 314 HA -0.13 -0.02 0.39 -0.75 4.58 4.06 2nwbA1 CYS 314 HB2 -0.30 0.13 0.13 -0.04 2.97 2.89 2nwbA1 CYS 314 HB3 -0.17 0.01 0.04 -0.04 2.97 2.81 2nwbA1 GLU 315 H -0.12 0.46 -0.29 -0.55 8.60 8.11 2nwbA1 GLU 315 HA -0.04 0.06 0.47 -0.75 4.29 4.03 2nwbA1 GLU 315 HB2 -0.05 0.11 0.18 -0.04 2.09 2.29 2nwbA1 GLU 315 HB3 -0.03 -0.09 0.06 -0.04 1.99 1.88 2nwbA1 GLU 315 HG2 -0.06 -0.05 0.03 -0.04 2.34 2.22 2nwbA1 GLU 315 HG3 -0.10 0.56 0.19 -0.04 2.34 2.95 2nwbA1 LEU 316 H -0.03 0.62 0.01 -0.55 8.37 8.41 2nwbA1 LEU 316 HA -0.01 -0.01 0.43 -0.75 4.35 4.01 2nwbA1 LEU 316 HB2 -0.00 0.12 0.19 -0.04 1.64 1.91 2nwbA1 LEU 316 HB3 0.00 -0.08 -0.02 -0.04 1.64 1.51 2nwbA1 LEU 316 HG -0.03 0.18 0.06 -0.04 1.64 1.81 2nwbA1 LEU 316 HD13 -0.02 -0.02 0.02 -0.04 0.93 0.87 2nwbA1 LEU 316 HD23 -0.02 -0.02 -0.00 -0.04 0.89 0.80 2nwbA1 HIS 317 H 0.09 0.63 -0.14 -0.55 8.41 8.45 2nwbA1 HIS 317 HA 0.06 -0.03 0.40 -0.75 4.63 4.30 2nwbA1 HIS 317 HB2 -0.01 0.07 0.12 -0.04 3.26 3.40 2nwbA1 HIS 317 HB3 -0.02 0.18 0.11 -0.04 3.20 3.42 2nwbA1 HIS 317 HD2 -0.03 0.07 -0.06 -0.04 6.97 6.90 2nwbA1 HIS 317 HE1 -0.05 -0.04 0.02 -0.04 7.75 7.63 2nwbA1 GLY 318 H 0.03 0.61 -0.15 -0.55 8.43 8.37 2nwbA1 GLY 318 HA2 -0.08 -0.10 0.16 -0.51 4.01 3.48 2nwbA1 GLY 318 HA3 -0.02 0.15 0.19 -0.51 4.01 3.82 2nwbA1 GLN 319 H -0.00 0.57 -0.29 -0.55 8.47 8.20 2nwbA1 GLN 319 HA -0.00 -0.01 0.49 -0.75 4.36 4.08 2nwbA1 GLN 319 HB2 -0.01 0.15 0.26 -0.04 2.15 2.51 2nwbA1 GLN 319 HB3 -0.01 -0.05 0.01 -0.04 2.02 1.93 2nwbA1 GLN 319 HG2 -0.01 -0.07 0.05 -0.04 2.40 2.33 2nwbA1 GLN 319 HG3 -0.01 0.01 0.03 -0.04 2.39 2.38 2nwbA1 GLN 319 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.88 2nwbA1 GLN 319 HE22 -0.02 -0.03 -0.01 -0.04 7.69 7.59 2nwbA1 THR 320 H 0.01 0.72 -0.05 -0.55 8.28 8.40 2nwbA1 THR 320 HA 0.03 -0.01 0.42 -0.75 4.39 4.08 2nwbA1 THR 320 HB 0.04 0.11 0.15 -0.04 4.32 4.58 2nwbA1 THR 320 HG23 0.09 0.23 0.03 -0.04 1.22 1.53 2nwbA1 ALA 321 H -0.05 0.43 -0.36 -0.55 8.40 7.88 2nwbA1 ALA 321 HA 0.03 0.03 0.56 -0.75 4.34 4.20 2nwbA1 ALA 321 HB3 -0.10 0.03 0.10 -0.04 1.41 1.40 2nwbA1 ILE 322 H 0.02 0.53 -0.09 -0.55 8.25 8.16 2nwbA1 ILE 322 HA 0.09 -0.02 0.55 -0.75 4.18 4.05 2nwbA1 ILE 322 HB 0.02 0.12 0.20 -0.04 1.89 2.19 2nwbA1 ILE 322 HG12 0.03 -0.10 0.03 -0.04 1.49 1.40 2nwbA1 ILE 322 HG13 0.01 0.41 0.19 -0.04 1.21 1.77 2nwbA1 ILE 322 HG23 0.03 -0.02 -0.02 -0.04 0.93 0.88 2nwbA1 ILE 322 HD13 0.01 -0.02 -0.02 -0.04 0.88 0.81 2nwbA1 GLN 323 H 0.04 0.74 -0.04 -0.55 8.47 8.66 2nwbA1 GLN 323 HA 0.01 0.01 0.31 -0.75 4.36 3.93 2nwbA1 GLN 323 HB2 0.01 0.11 0.12 -0.04 2.15 2.35 2nwbA1 GLN 323 HB3 0.05 0.07 0.09 -0.04 2.02 2.20 2nwbA1 GLN 323 HG2 -0.00 -0.08 -0.08 -0.04 2.40 2.19 2nwbA1 GLN 323 HG3 -0.06 -0.00 0.01 -0.04 2.39 2.29 2nwbA1 GLN 323 HE21 -0.03 0.44 0.16 -0.04 6.97 7.50 2nwbA1 GLN 323 HE22 -0.07 -0.05 -0.05 -0.04 7.69 7.48 2nwbA1 HIS 324 H 0.19 0.42 -0.39 -0.55 8.41 8.08 2nwbA1 HIS 324 HA 0.08 -0.02 0.47 -0.75 4.63 4.41 2nwbA1 HIS 324 HB2 0.10 0.03 0.13 -0.04 3.26 3.48 2nwbA1 HIS 324 HB3 0.08 0.10 0.22 -0.04 3.20 3.56 2nwbA1 HIS 324 HD2 0.09 0.00 -0.01 -0.04 6.97 7.01 2nwbA1 HIS 324 HE1 0.12 -0.00 -0.06 -0.04 7.75 7.76 2nwbA1 HIS 325 H 0.30 0.62 -0.06 -0.55 8.41 8.72 2nwbA1 HIS 325 HA -0.07 -0.02 0.48 -0.75 4.63 4.27 2nwbA1 HIS 325 HB2 0.17 0.06 0.16 -0.04 3.26 3.60 2nwbA1 HIS 325 HB3 0.07 -0.02 0.22 -0.04 3.20 3.42 2nwbA1 HIS 325 HD2 0.03 0.00 -0.11 -0.04 6.97 6.85 2nwbA1 HIS 325 HE1 0.04 0.01 -0.01 -0.04 7.75 7.75 2nwbA1 ASN 326 H 0.13 0.44 0.12 -0.55 8.53 8.67 2nwbA1 ASN 326 HA -0.04 -0.01 0.35 -0.75 4.76 4.32 2nwbA1 ASN 326 HB2 0.04 0.23 0.07 -0.04 2.88 3.19 2nwbA1 ASN 326 HB3 0.02 -0.03 -0.00 -0.04 2.79 2.73 2nwbA1 ASN 326 HD21 0.05 -0.03 0.01 -0.04 7.03 7.02 2nwbA1 ASN 326 HD22 0.03 0.01 -0.01 -0.04 7.74 7.73 2nwbA1 GLU 327 H 0.03 0.32 -0.45 -0.55 8.60 7.96 2nwbA1 GLU 327 HA 0.16 0.16 0.94 -0.75 4.29 4.80 2nwbA1 GLU 327 HB2 0.08 0.21 0.25 -0.04 2.09 2.58 2nwbA1 GLU 327 HB3 0.10 -0.03 0.03 -0.04 1.99 2.05 2nwbA1 GLU 327 HG2 -0.03 -0.04 -0.06 -0.04 2.34 2.16 2nwbA1 GLU 327 HG3 -0.17 -0.03 0.01 -0.04 2.34 2.11 2nwbA1 LEU 328 H 0.09 0.40 0.21 -0.55 8.37 8.53 2nwbA1 LEU 328 HA 0.23 0.04 0.46 -0.75 4.35 4.33 2nwbA1 LEU 328 HB2 -0.04 0.11 0.34 -0.04 1.64 2.01 2nwbA1 LEU 328 HB3 -0.09 -0.04 0.03 -0.04 1.64 1.51 2nwbA1 LEU 328 HG -0.04 -0.02 0.01 -0.04 1.64 1.54 2nwbA1 LEU 328 HD13 0.23 0.04 0.00 -0.04 0.93 1.16 2nwbA1 LEU 328 HD23 0.09 -0.01 0.02 -0.04 0.89 0.94 2nwbA1 VAL 329 H -0.22 0.76 0.21 -0.55 8.24 8.44 2nwbA1 VAL 329 HA -0.04 0.01 0.39 -0.75 4.13 3.74 2nwbA1 VAL 329 HB -0.30 0.20 0.17 -0.04 2.12 2.16 2nwbA1 VAL 329 HG13 -0.03 -0.03 -0.05 -0.04 0.97 0.81 2nwbA1 VAL 329 HG23 -0.30 0.02 -0.00 -0.04 0.95 0.63 2nwbA1 THR 330 H -0.09 0.30 -0.54 -0.55 8.28 7.40 2nwbA1 THR 330 HA -0.09 -0.08 0.53 -0.75 4.39 4.00 2nwbA1 THR 330 HB -0.03 0.20 -0.10 -0.04 4.32 4.36 2nwbA1 THR 330 HG23 -0.04 -0.02 -0.08 -0.04 1.22 1.04 2nwbA1 LYS 331 H -0.01 0.74 0.04 -0.55 8.42 8.63 2nwbA1 LYS 331 HA -0.23 0.02 0.52 -0.75 4.32 3.88 2nwbA1 LYS 331 HB2 -0.21 -0.01 0.16 -0.04 1.87 1.76 2nwbA1 LYS 331 HB3 -0.31 0.10 0.16 -0.04 1.79 1.70 2nwbA1 LYS 331 HG2 -1.61 -0.03 -0.08 -0.04 1.46 -0.31 2nwbA1 LYS 331 HG3 -0.56 -0.07 0.14 -0.04 1.46 0.93 2nwbA1 LYS 331 HD2 -0.80 -0.03 0.06 -0.04 1.69 0.87 2nwbA1 LYS 331 HD3 -1.13 0.04 0.05 -0.04 1.68 0.59 2nwbA1 LYS 331 HE2 -0.63 -0.04 0.07 -0.04 2.99 2.35 2nwbA1 LYS 331 HE3 -0.43 -0.10 0.07 -0.04 2.99 2.49 2nwbA1 TYR 332 H 0.07 0.34 -0.22 -0.55 8.29 7.93 2nwbA1 TYR 332 HA 0.00 0.22 1.05 -0.75 4.56 5.08 2nwbA1 TYR 332 HB2 -0.21 0.07 0.02 -0.04 3.06 2.90 2nwbA1 TYR 332 HB3 -0.15 -0.06 0.10 -0.04 2.98 2.83 2nwbA1 TYR 332 HD2 -0.14 0.14 0.03 -0.04 7.15 7.13 2nwbA1 TYR 332 HE2 -0.30 -0.05 -0.25 -0.04 6.85 6.21 2nwbA1 ILE 333 H 0.04 0.20 -0.12 -0.55 8.25 7.82 2nwbA1 ILE 333 HA 0.28 0.25 1.04 -0.75 4.18 5.00 2nwbA1 ILE 333 HB 0.06 0.18 0.25 -0.04 1.89 2.33 2nwbA1 ILE 333 HG12 0.17 -0.08 -0.29 -0.04 1.49 1.25 2nwbA1 ILE 333 HG13 0.12 -0.07 -0.02 -0.04 1.21 1.20 2nwbA1 ILE 333 HG23 0.12 -0.02 -0.13 -0.04 0.93 0.86 2nwbA1 ILE 333 HD13 0.28 0.07 -0.03 -0.04 0.88 1.16 2nwbA1 ALA 334 H -0.01 0.46 0.27 -0.55 8.40 8.57 2nwbA1 ALA 334 HA 0.00 0.03 0.39 -0.75 4.34 4.01 2nwbA1 ALA 334 HB3 -0.03 0.02 0.13 -0.04 1.41 1.48 2nwbA1 GLU 335 H -0.09 0.47 0.04 -0.55 8.60 8.47 2nwbA1 GLU 335 HA -0.09 0.04 0.47 -0.75 4.29 3.96 2nwbA1 GLU 335 HB2 -0.15 0.13 0.13 -0.04 2.09 2.15 2nwbA1 GLU 335 HB3 -0.12 -0.04 -0.01 -0.04 1.99 1.78 2nwbA1 GLU 335 HG2 -0.07 -0.06 0.03 -0.04 2.34 2.20 2nwbA1 GLU 335 HG3 -0.08 0.06 0.09 -0.04 2.34 2.36 2nwbA1 PRO 336 HA -0.35 0.03 0.38 -0.51 4.44 3.99 2nwbA1 PRO 336 HB2 -1.71 0.05 -0.04 -0.04 2.28 0.54 2nwbA1 PRO 336 HB3 -0.43 -0.00 0.01 -0.04 2.02 1.56 2nwbA1 PRO 336 HG2 -0.46 0.23 -0.31 -0.04 2.03 1.45 2nwbA1 PRO 336 HG3 -0.14 0.14 -0.38 -0.04 2.03 1.61 2nwbA1 PRO 336 HD2 -0.15 -0.13 -0.55 -0.04 3.68 2.82 2nwbA1 PRO 336 HD3 -0.22 0.26 -0.13 -0.04 3.65 3.53 2nwbA1 SER 337 H -0.24 0.25 -0.84 -0.55 8.46 7.08 2nwbA1 SER 337 HA -0.08 0.04 0.57 -0.75 4.49 4.26 2nwbA1 SER 337 HB2 0.10 0.27 0.10 -0.04 3.95 4.38 2nwbA1 SER 337 HB3 0.01 0.05 0.06 -0.04 3.93 4.00 2nwbA1 VAL 338 H -0.10 0.40 -0.06 -0.55 8.24 7.93 2nwbA1 VAL 338 HA -0.02 0.04 0.52 -0.75 4.13 3.92 2nwbA1 VAL 338 HB -0.03 0.03 0.14 -0.04 2.12 2.21 2nwbA1 VAL 338 HG13 -0.06 0.12 0.04 -0.04 0.97 1.02 2nwbA1 VAL 338 HG23 -0.02 -0.03 0.03 -0.04 0.95 0.89 2nwbA1 SER 339 H -0.11 0.21 -0.24 -0.55 8.46 7.78 2nwbA1 SER 339 HA -0.03 0.02 0.46 -0.75 4.49 4.19 2nwbA1 SER 339 HB2 -0.08 0.05 0.08 -0.04 3.95 3.95 2nwbA1 SER 339 HB3 -0.03 -0.04 0.01 -0.04 3.93 3.82 2nwbA1 MET 340 H -0.06 0.31 -0.17 -0.55 8.47 8.00 2nwbA1 MET 340 HA 0.07 0.08 0.34 -0.75 4.52 4.25 2nwbA1 MET 340 HB2 0.25 -0.01 0.07 -0.04 2.15 2.41 2nwbA1 MET 340 HB3 0.07 0.18 0.16 -0.04 2.03 2.40 2nwbA1 MET 340 HG2 0.14 -0.05 0.06 -0.04 2.63 2.75 2nwbA1 MET 340 HG3 0.34 -0.00 0.04 -0.04 2.56 2.90 2nwbA1 MET 340 HE3 0.07 -0.02 0.03 -0.04 2.10 2.14 2nwbA1 PRO 354 HA -0.09 -0.07 0.17 -0.51 4.44 3.94 2nwbA1 PRO 354 HB2 -0.05 -0.04 0.13 -0.04 2.28 2.27 2nwbA1 PRO 354 HB3 -0.04 0.05 0.07 -0.04 2.02 2.06 2nwbA1 PRO 354 HG2 -0.01 0.02 -0.09 -0.04 2.03 1.90 2nwbA1 PRO 354 HG3 -0.01 0.05 0.01 -0.04 2.03 2.03 2nwbA1 PRO 354 HD2 0.01 0.06 0.03 -0.04 3.68 3.73 2nwbA1 PRO 354 HD3 0.00 0.04 0.04 -0.04 3.65 3.70 2nwbA1 LEU 355 H 0.02 0.29 0.16 -0.55 8.37 8.30 2nwbA1 LEU 355 HA 0.01 0.14 0.52 -0.75 4.35 4.27 2nwbA1 LEU 355 HB2 0.04 0.08 0.13 -0.04 1.64 1.85 2nwbA1 LEU 355 HB3 0.06 0.00 0.01 -0.04 1.64 1.67 2nwbA1 LEU 355 HG 0.06 0.11 -0.08 -0.04 1.64 1.69 2nwbA1 LEU 355 HD13 0.06 -0.02 -0.17 -0.04 0.93 0.76 2nwbA1 LEU 355 HD23 0.05 0.00 0.02 -0.04 0.89 0.92 2nwbA1 HIS 356 H 0.09 0.15 -0.02 -0.55 8.41 8.09 2nwbA1 HIS 356 HA 0.03 0.15 0.45 -0.75 4.63 4.50 2nwbA1 HIS 356 HB2 0.02 0.07 0.08 -0.04 3.26 3.38 2nwbA1 HIS 356 HB3 0.02 0.03 0.08 -0.04 3.20 3.29 2nwbA1 HIS 356 HD2 0.01 0.01 -0.01 -0.04 6.97 6.94 2nwbA1 HIS 356 HE1 0.01 0.01 -0.09 -0.04 7.75 7.64 2nwbA1 VAL 357 H -0.30 0.04 -0.80 -0.55 8.24 6.62 2nwbA1 VAL 357 HA -0.34 0.12 0.52 -0.75 4.13 3.68 2nwbA1 VAL 357 HB -0.17 0.22 0.12 -0.04 2.12 2.24 2nwbA1 VAL 357 HG13 -0.09 0.01 -0.12 -0.04 0.97 0.72 2nwbA1 VAL 357 HG23 -0.38 -0.01 -0.03 -0.04 0.95 0.50 2nwbA1 LEU 358 H -0.06 0.52 0.01 -0.55 8.37 8.29 2nwbA1 LEU 358 HA -0.02 0.04 0.46 -0.75 4.35 4.07 2nwbA1 LEU 358 HB2 0.02 -0.01 0.08 -0.04 1.64 1.68 2nwbA1 LEU 358 HB3 -0.01 0.04 0.12 -0.04 1.64 1.75 2nwbA1 LEU 358 HG 0.01 0.08 0.24 -0.04 1.64 1.93 2nwbA1 LEU 358 HD13 0.06 -0.01 -0.19 -0.04 0.93 0.75 2nwbA1 LEU 358 HD23 0.01 0.01 0.00 -0.04 0.89 0.88 2nwbA1 LEU 359 H 0.02 0.27 -0.49 -0.55 8.37 7.62 2nwbA1 LEU 359 HA 0.15 0.08 0.46 -0.75 4.35 4.29 2nwbA1 LEU 359 HB2 0.09 0.04 0.06 -0.04 1.64 1.79 2nwbA1 LEU 359 HB3 0.13 -0.02 -0.04 -0.04 1.64 1.67 2nwbA1 LEU 359 HG 0.07 0.29 0.06 -0.04 1.64 2.01 2nwbA1 LEU 359 HD13 0.06 -0.02 -0.07 -0.04 0.93 0.86 2nwbA1 LEU 359 HD23 0.07 -0.01 -0.05 -0.04 0.89 0.86 2nwbA1 ALA 360 H 0.02 0.31 -0.34 -0.55 8.40 7.84 2nwbA1 ALA 360 HA 0.04 0.04 0.45 -0.75 4.34 4.11 2nwbA1 ALA 360 HB3 0.04 0.06 0.13 -0.04 1.41 1.59 2nwbA1 SER 361 H -0.01 0.38 -0.28 -0.55 8.46 8.01 2nwbA1 SER 361 HA -0.02 0.04 0.48 -0.75 4.49 4.24 2nwbA1 SER 361 HB2 -0.02 0.08 0.13 -0.04 3.95 4.11 2nwbA1 SER 361 HB3 -0.02 -0.01 -0.05 -0.04 3.93 3.81 2nwbA1 LEU 362 H 0.01 0.44 -0.25 -0.55 8.37 8.02 2nwbA1 LEU 362 HA -0.03 0.01 0.38 -0.75 4.35 3.96 2nwbA1 LEU 362 HB2 0.11 0.28 0.22 -0.04 1.64 2.21 2nwbA1 LEU 362 HB3 0.08 0.04 -0.00 -0.04 1.64 1.72 2nwbA1 LEU 362 HG 0.23 -0.06 0.05 -0.04 1.64 1.82 2nwbA1 LEU 362 HD13 0.08 -0.00 -0.00 -0.04 0.93 0.97 2nwbA1 LEU 362 HD23 0.33 0.00 -0.01 -0.04 0.89 1.17 2nwbA1 GLU 363 H -0.12 0.31 -0.55 -0.55 8.60 7.70 2nwbA1 GLU 363 HA -0.44 0.05 0.51 -0.75 4.29 3.66 2nwbA1 GLU 363 HB2 -0.05 0.15 0.14 -0.04 2.09 2.29 2nwbA1 GLU 363 HB3 -0.06 -0.05 -0.03 -0.04 1.99 1.81 2nwbA1 GLU 363 HG2 0.01 -0.05 -0.02 -0.04 2.34 2.24 2nwbA1 GLU 363 HG3 0.04 0.32 0.03 -0.04 2.34 2.69 2nwbA1 ARG 364 H -0.05 0.48 -0.07 -0.55 8.46 8.27 2nwbA1 ARG 364 HA -0.02 0.01 0.38 -0.75 4.34 3.94 2nwbA1 ARG 364 HB2 -0.01 0.15 0.18 -0.04 1.90 2.17 2nwbA1 ARG 364 HB3 0.01 -0.03 -0.03 -0.04 1.80 1.70 2nwbA1 ARG 364 HG2 0.00 -0.04 -0.02 -0.04 1.67 1.57 2nwbA1 ARG 364 HG3 -0.01 -0.05 0.01 -0.04 1.67 1.58 2nwbA1 ARG 364 HD2 0.00 -0.05 -0.02 -0.04 3.22 3.10 2nwbA1 ARG 364 HD3 -0.01 0.13 0.05 -0.04 3.22 3.35 2nwbA1 LEU 365 H -0.05 0.37 -0.51 -0.55 8.37 7.62 2nwbA1 LEU 365 HA 0.01 0.04 0.43 -0.75 4.35 4.08 2nwbA1 LEU 365 HB2 -0.03 0.16 0.11 -0.04 1.64 1.83 2nwbA1 LEU 365 HB3 -0.04 0.05 -0.04 -0.04 1.64 1.57 2nwbA1 LEU 365 HG -0.01 -0.03 -0.05 -0.04 1.64 1.52 2nwbA1 LEU 365 HD13 0.09 -0.01 -0.04 -0.04 0.93 0.92 2nwbA1 LEU 365 HD23 -0.04 0.01 -0.08 -0.04 0.89 0.73 2nwbA1 ARG 366 H -0.11 0.47 -0.09 -0.55 8.46 8.19 2nwbA1 ARG 366 HA -0.05 0.02 0.46 -0.75 4.34 4.02 2nwbA1 ARG 366 HB2 -0.04 0.06 0.12 -0.04 1.90 1.99 2nwbA1 ARG 366 HB3 -0.15 0.09 0.22 -0.04 1.80 1.92 2nwbA1 ARG 366 HG2 0.00 -0.06 -0.14 -0.04 1.67 1.42 2nwbA1 ARG 366 HG3 0.07 0.02 -0.15 -0.04 1.67 1.56 2nwbA1 ARG 366 HD2 -0.03 0.07 -0.17 -0.04 3.22 3.05 2nwbA1 ARG 366 HD3 0.02 -0.03 -0.13 -0.04 3.22 3.04 2nwbA1 ASP 367 H -0.05 0.64 -0.19 -0.55 8.40 8.25 2nwbA1 ASP 367 HA -0.01 0.02 0.43 -0.75 4.63 4.32 2nwbA1 ASP 367 HB2 -0.02 0.10 0.03 -0.04 2.71 2.78 2nwbA1 ASP 367 HB3 -0.02 -0.07 -0.05 -0.04 2.70 2.52 2nwbA1 ARG 368 H -0.01 0.31 -0.46 -0.55 8.46 7.74 2nwbA1 ARG 368 HA 0.03 0.02 0.52 -0.75 4.34 4.16 2nwbA1 ARG 368 HB2 0.02 0.27 0.23 -0.04 1.90 2.38 2nwbA1 ARG 368 HB3 0.01 0.05 0.10 -0.04 1.80 1.92 2nwbA1 ARG 368 HG2 -0.03 -0.10 0.01 -0.04 1.67 1.51 2nwbA1 ARG 368 HG3 0.05 0.10 0.22 -0.04 1.67 2.00 2nwbA1 ARG 368 HD2 0.13 -0.11 0.09 -0.04 3.22 3.29 2nwbA1 ARG 368 HD3 0.08 0.06 0.07 -0.04 3.22 3.40 2nwbA1 ARG 369 H -0.03 0.34 -0.26 -0.55 8.46 7.96 2nwbA1 ARG 369 HA 0.01 0.10 0.57 -0.75 4.34 4.25 2nwbA1 ARG 369 HB2 -0.10 0.08 0.10 -0.04 1.90 1.94 2nwbA1 ARG 369 HB3 -0.17 -0.05 -0.13 -0.04 1.80 1.40 2nwbA1 ARG 369 HG2 0.00 -0.06 -0.07 -0.04 1.67 1.51 2nwbA1 ARG 369 HG3 -0.05 0.20 0.04 -0.04 1.67 1.82 2nwbA1 ARG 369 HD2 -0.19 -0.01 -0.05 -0.04 3.22 2.93 2nwbA1 ARG 369 HD3 -0.65 -0.00 -0.08 -0.04 3.22 2.44 2nwbA1 ALA 370 H -0.02 0.44 -0.03 -0.55 8.40 8.24 2nwbA1 ALA 370 HA -0.01 0.05 0.57 -0.75 4.34 4.20 2nwbA1 ALA 370 HB3 0.00 -0.01 0.09 -0.04 1.41 1.45 2nwbA1 ALA 371 H 0.02 0.15 -0.74 -0.55 8.40 7.28 2nwbA1 ALA 371 HA 0.06 -0.03 0.30 -0.75 4.34 3.92 2nwbA1 ALA 371 HB3 0.04 0.03 -0.13 -0.04 1.41 1.31 2nwbA1 VAL 372 H 0.03 0.33 -0.05 -0.55 8.24 8.01 2nwbA1 VAL 372 HA 0.12 0.14 0.47 -0.75 4.13 4.11 2nwbA1 VAL 372 HB -0.04 -0.03 0.07 -0.04 2.12 2.08 2nwbA1 VAL 372 HG13 0.02 0.01 -0.06 -0.04 0.97 0.89 2nwbA1 VAL 372 HG23 -0.03 0.02 -0.24 -0.04 0.95 0.65 2nwbA1 LEU 373 H -0.32 0.14 0.13 -0.55 8.37 7.78 2nwbA1 LEU 373 HA -0.41 0.06 0.66 -0.75 4.35 3.90 2nwbA1 LEU 373 HB2 -1.65 0.02 0.08 -0.04 1.64 0.05 2nwbA1 LEU 373 HB3 -0.50 -0.00 0.15 -0.04 1.64 1.25 2nwbA1 LEU 373 HG -0.29 -0.01 -0.20 -0.04 1.64 1.11 2nwbA1 LEU 373 HD13 -0.58 -0.01 0.02 -0.04 0.93 0.32 2nwbA1 LEU 373 HD23 -0.26 0.00 -0.03 -0.04 0.89 0.57 2nwbA1 ARG 374 H -0.18 0.30 0.24 -0.55 8.46 8.27 2nwbA1 ARG 374 HA -0.10 0.13 0.67 -0.75 4.34 4.30 2nwbA1 ARG 374 HB2 -0.06 0.13 -0.07 -0.04 1.90 1.86 2nwbA1 ARG 374 HB3 -0.05 -0.21 0.10 -0.04 1.80 1.60 2nwbA1 ARG 374 HG2 -0.07 0.19 -0.18 -0.04 1.67 1.57 2nwbA1 ARG 374 HG3 -0.07 0.03 -0.68 -0.04 1.67 0.91 2nwbA1 ARG 374 HD2 -0.03 0.01 -0.14 -0.04 3.22 3.01 2nwbA1 ARG 374 HD3 -0.02 0.02 -0.15 -0.04 3.22 3.02 2nwbA1 ASP 375 H -0.05 0.06 0.19 -0.55 8.40 8.06 2nwbA1 ASP 375 HA -0.04 0.26 0.92 -0.75 4.63 5.02 2nwbA1 ASP 375 HB2 -0.02 0.03 -0.03 -0.04 2.71 2.65 2nwbA1 ASP 375 HB3 -0.02 0.05 0.07 -0.04 2.70 2.76 2nwbA1 ASP 376 H -0.03 -0.07 0.13 -0.55 8.40 7.89 2nwbA1 ASP 376 HA -0.01 0.18 0.64 -0.75 4.63 4.68 2nwbA1 ASP 376 HB2 -0.01 0.04 0.06 -0.04 2.71 2.75 2nwbA1 ASP 376 HB3 -0.01 0.01 0.08 -0.04 2.70 2.73 2nwbA1 ILE 377 H -0.03 0.05 -0.15 -0.55 8.25 7.58 2nwbA1 ILE 377 HA -0.02 0.20 0.82 -0.75 4.18 4.44 2nwbA1 ILE 377 HB 0.02 0.06 0.03 -0.04 1.89 1.95 2nwbA1 ILE 377 HG12 -0.01 -0.17 -0.08 -0.04 1.49 1.19 2nwbA1 ILE 377 HG13 -0.01 0.06 -0.35 -0.04 1.21 0.88 2nwbA1 ILE 377 HG23 0.00 -0.02 -0.19 -0.04 0.93 0.69 2nwbA1 ILE 377 HD13 0.01 0.01 -0.07 -0.04 0.88 0.78 2nwbA1 ARG 378 H -0.04 0.09 0.11 -0.55 8.46 8.07 2nwbA1 ARG 378 HA -0.07 0.10 0.58 -0.75 4.34 4.19 2nwbA1 ARG 378 HB2 -0.20 -0.00 0.07 -0.04 1.90 1.73 2nwbA1 ARG 378 HB3 -0.28 -0.04 0.11 -0.04 1.80 1.55 2nwbA1 ARG 378 HG2 -0.42 0.08 -0.23 -0.04 1.67 1.06 2nwbA1 ARG 378 HG3 -0.24 0.01 0.04 -0.04 1.67 1.43 2nwbA1 ARG 378 HD2 -0.49 -0.01 -0.03 -0.04 3.22 2.65 2nwbA1 ARG 378 HD3 -1.54 -0.05 -0.07 -0.04 3.22 1.52 2nwbA1 THR 379 H -0.01 0.20 0.28 -0.55 8.28 8.20 2nwbA1 THR 379 HA 0.18 0.30 0.87 -0.75 4.39 4.98 2nwbA1 THR 379 HB 0.01 -0.11 0.05 -0.04 4.32 4.23 2nwbA1 THR 379 HG23 0.06 0.05 0.11 -0.04 1.22 1.40 2nwbA1 ARG 380 H 0.12 0.32 0.19 -0.55 8.46 8.54 2nwbA1 ARG 380 HA 0.16 0.12 0.80 -0.75 4.34 4.66 2nwbA1 ARG 380 HB2 0.07 0.12 0.12 -0.04 1.90 2.17 2nwbA1 ARG 380 HB3 0.09 -0.10 0.16 -0.04 1.80 1.92 2nwbA1 ARG 380 HG2 0.18 0.03 -0.05 -0.04 1.67 1.80 2nwbA1 ARG 380 HG3 0.02 0.09 -0.05 -0.04 1.67 1.70 2nwbA1 ARG 380 HD2 0.15 -0.11 -0.00 -0.04 3.22 3.22 2nwbA1 ARG 380 HD3 0.26 -0.06 -0.03 -0.04 3.22 3.35 2nwbA1 TYR 381 H 0.13 0.13 -0.34 -0.55 8.29 7.66 2nwbA1 TYR 381 HA 0.00 0.25 0.39 -0.75 4.56 4.44 2nwbA1 TYR 381 HB2 -0.09 0.25 -0.39 -0.04 3.06 2.79 2nwbA1 TYR 381 HB3 -0.27 -0.12 -0.03 -0.04 2.98 2.52 2nwbA1 TYR 381 HD2 -0.22 0.13 -0.05 -0.04 7.15 6.96 2nwbA1 TYR 381 HE2 0.13 0.01 -0.02 -0.04 6.85 6.93 2nwbA1 TYR 382 H 0.12 0.14 -0.16 -0.55 8.29 7.84 2nwbA1 TYR 382 HA -0.02 0.11 0.50 -0.75 4.56 4.40 2nwbA1 TYR 382 HB2 0.09 0.01 0.10 -0.04 3.06 3.22 2nwbA1 TYR 382 HB3 0.06 0.04 -0.01 -0.04 2.98 3.03 2nwbA1 TYR 382 HD2 0.14 0.02 -0.03 -0.04 7.15 7.24 2nwbA1 TYR 382 HE2 0.18 0.02 -0.02 -0.04 6.85 6.99 2nwbA1 ASP 383 H 0.17 0.10 -0.14 -0.55 8.40 7.99 2nwbA1 ASP 383 HA 0.11 0.05 0.40 -0.75 4.63 4.43 2nwbA1 ASP 383 HB2 0.13 0.06 0.15 -0.04 2.71 3.01 2nwbA1 ASP 383 HB3 0.12 0.03 -0.01 -0.04 2.70 2.80 2nwbA1 LEU 384 H 0.04 0.82 -0.13 -0.55 8.37 8.55 2nwbA1 LEU 384 HA 0.03 0.02 0.45 -0.75 4.35 4.09 2nwbA1 LEU 384 HB2 0.00 0.06 0.08 -0.04 1.64 1.74 2nwbA1 LEU 384 HB3 -0.08 0.11 0.06 -0.04 1.64 1.69 2nwbA1 LEU 384 HG -0.07 -0.05 -0.03 -0.04 1.64 1.45 2nwbA1 LEU 384 HD13 -0.06 -0.01 0.03 -0.04 0.93 0.85 2nwbA1 LEU 384 HD23 -0.05 0.01 -0.06 -0.04 0.89 0.75 2nwbA1 LYS 385 H -0.08 0.41 -0.23 -0.55 8.42 7.97 2nwbA1 LYS 385 HA -0.10 0.02 0.51 -0.75 4.32 4.00 2nwbA1 LYS 385 HB2 -0.33 0.09 0.17 -0.04 1.87 1.76 2nwbA1 LYS 385 HB3 -0.04 0.08 0.25 -0.04 1.79 2.03 2nwbA1 LYS 385 HG2 -0.03 -0.02 -0.15 -0.04 1.46 1.22 2nwbA1 LYS 385 HG3 -0.07 -0.03 0.06 -0.04 1.46 1.38 2nwbA1 LYS 385 HD2 -0.03 0.00 0.00 -0.04 1.69 1.62 2nwbA1 LYS 385 HD3 0.06 -0.02 0.00 -0.04 1.68 1.69 2nwbA1 LYS 385 HE2 0.07 -0.02 -0.01 -0.04 2.99 2.99 2nwbA1 LYS 385 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.92 2nwbA1 LYS 386 H 0.02 0.65 -0.07 -0.55 8.42 8.48 2nwbA1 LYS 386 HA 0.01 0.00 0.37 -0.75 4.32 3.95 2nwbA1 LYS 386 HB2 0.04 0.02 0.11 -0.04 1.87 2.00 2nwbA1 LYS 386 HB3 0.06 0.14 0.15 -0.04 1.79 2.09 2nwbA1 LYS 386 HG2 0.05 0.00 -0.12 -0.04 1.46 1.35 2nwbA1 LYS 386 HG3 0.02 -0.04 0.03 -0.04 1.46 1.44 2nwbA1 LYS 386 HD2 0.07 0.02 -0.01 -0.04 1.69 1.73 2nwbA1 LYS 386 HD3 0.04 -0.01 -0.01 -0.04 1.68 1.67 2nwbA1 LYS 386 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 2nwbA1 LYS 386 HE3 0.05 0.02 -0.04 -0.04 2.99 2.97 2nwbA1 LEU 387 H 0.04 0.45 -0.25 -0.55 8.37 8.06 2nwbA1 LEU 387 HA 0.07 0.05 0.44 -0.75 4.35 4.16 2nwbA1 LEU 387 HB2 0.03 0.10 0.14 -0.04 1.64 1.88 2nwbA1 LEU 387 HB3 -0.00 -0.05 -0.00 -0.04 1.64 1.55 2nwbA1 LEU 387 HG 0.10 0.10 0.04 -0.04 1.64 1.84 2nwbA1 LEU 387 HD13 0.17 -0.01 -0.04 -0.04 0.93 1.00 2nwbA1 LEU 387 HD23 0.15 -0.02 -0.16 -0.04 0.89 0.81 2nwbA1 LYS 388 H -0.02 0.53 -0.16 -0.55 8.42 8.22 2nwbA1 LYS 388 HA -0.04 0.03 0.50 -0.75 4.32 4.06 2nwbA1 LYS 388 HB2 -0.04 0.08 0.25 -0.04 1.87 2.11 2nwbA1 LYS 388 HB3 -0.03 -0.06 0.03 -0.04 1.79 1.68 2nwbA1 LYS 388 HG2 -0.06 -0.06 0.05 -0.04 1.46 1.36 2nwbA1 LYS 388 HG3 -0.06 0.17 0.09 -0.04 1.46 1.63 2nwbA1 LYS 388 HD2 -0.07 -0.00 -0.03 -0.04 1.69 1.55 2nwbA1 LYS 388 HD3 -0.08 -0.01 -0.03 -0.04 1.68 1.52 2nwbA1 LYS 388 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.88 2nwbA1 LYS 388 HE3 -0.04 -0.02 -0.01 -0.04 2.99 2.89 2nwbA1 ASP 389 H -0.00 0.70 -0.09 -0.55 8.40 8.46 2nwbA1 ASP 389 HA 0.01 0.02 0.49 -0.75 4.63 4.40 2nwbA1 ASP 389 HB2 0.01 0.13 0.12 -0.04 2.71 2.93 2nwbA1 ASP 389 HB3 0.01 -0.07 0.12 -0.04 2.70 2.72 2nwbA1 SER 390 H 0.03 0.22 -0.78 -0.55 8.46 7.38 2nwbA1 SER 390 HA 0.04 0.04 0.60 -0.75 4.49 4.41 2nwbA1 SER 390 HB2 0.08 0.12 0.13 -0.04 3.95 4.25 2nwbA1 SER 390 HB3 0.11 0.24 0.19 -0.04 3.93 4.43 2nwbA1 LEU 391 H 0.01 0.40 -0.16 -0.55 8.37 8.08 2nwbA1 LEU 391 HA -0.00 0.06 0.49 -0.75 4.35 4.14 2nwbA1 LEU 391 HB2 -0.05 0.23 0.20 -0.04 1.64 1.97 2nwbA1 LEU 391 HB3 -0.09 -0.04 0.02 -0.04 1.64 1.49 2nwbA1 LEU 391 HG -0.12 0.06 0.03 -0.04 1.64 1.57 2nwbA1 LEU 391 HD13 -0.12 -0.02 -0.05 -0.04 0.93 0.70 2nwbA1 LEU 391 HD23 -0.16 -0.01 0.11 -0.04 0.89 0.80 2nwbA1 ARG 392 H 0.00 0.18 -0.52 -0.55 8.46 7.58 2nwbA1 ARG 392 HA -0.01 0.08 0.49 -0.75 4.34 4.15 2nwbA1 ARG 392 HB2 0.02 0.03 0.09 -0.04 1.90 1.99 2nwbA1 ARG 392 HB3 0.03 0.16 0.11 -0.04 1.80 2.06 2nwbA1 ARG 392 HG2 0.11 0.00 -0.20 -0.04 1.67 1.54 2nwbA1 ARG 392 HG3 0.06 -0.02 0.01 -0.04 1.67 1.68 2nwbA1 ARG 392 HD2 0.04 -0.02 0.00 -0.04 3.22 3.20 2nwbA1 ARG 392 HD3 0.04 0.04 0.02 -0.04 3.22 3.28 2nwbA1 LEU 393 H 0.03 0.28 -0.18 -0.55 8.37 7.96 2nwbA1 LEU 393 HA 0.18 0.04 0.33 -0.75 4.35 4.14 2nwbA1 LEU 393 HB2 0.04 0.13 0.07 -0.04 1.64 1.84 2nwbA1 LEU 393 HB3 0.10 -0.06 0.08 -0.04 1.64 1.73 2nwbA1 LEU 393 HG 0.04 0.27 0.21 -0.04 1.64 2.11 2nwbA1 LEU 393 HD13 0.03 -0.02 0.05 -0.04 0.93 0.96 2nwbA1 LEU 393 HD23 0.07 -0.03 0.01 -0.04 0.89 0.89 2nwbA1 GLU 394 H -0.09 0.20 -0.57 -0.55 8.60 7.60 2nwbA1 GLU 394 HA -0.67 0.06 0.60 -0.75 4.29 3.53 2nwbA1 GLU 394 HB2 -0.30 0.07 0.18 -0.04 2.09 2.00 2nwbA1 GLU 394 HB3 -0.19 -0.02 0.06 -0.04 1.99 1.79 2nwbA1 GLU 394 HG2 0.02 -0.06 0.06 -0.04 2.34 2.32 2nwbA1 GLU 394 HG3 -0.09 -0.03 0.13 -0.04 2.34 2.32 2nwbA1 HIS 395 H -0.18 0.38 -0.26 -0.55 8.41 7.80 2nwbA1 HIS 395 HA -0.21 0.05 0.45 -0.75 4.63 4.18 2nwbA1 HIS 395 HB2 -0.25 0.17 0.20 -0.04 3.26 3.34 2nwbA1 HIS 395 HB3 -0.43 -0.02 0.13 -0.04 3.20 2.84 2nwbA1 HIS 395 HD2 -0.10 0.03 0.06 -0.04 6.97 6.91 2nwbA1 HIS 395 HE1 -0.05 -0.04 0.01 -0.04 7.75 7.63 2nwbA1 HIS 396 H -0.15 0.11 -1.35 -0.55 8.41 6.49 2nwbA1 HIS 396 HA 0.03 0.15 0.58 -0.75 4.63 4.64 2nwbA1 HIS 396 HB2 0.09 0.14 -0.02 -0.04 3.26 3.44 2nwbA1 HIS 396 HB3 0.06 -0.06 0.02 -0.04 3.20 3.17 2nwbA1 HIS 396 HD2 0.03 0.02 -0.06 -0.04 6.97 6.92 2nwbA1 HIS 396 HE1 -0.02 -0.06 -0.06 -0.04 7.75 7.58