============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 78 rings ring int. center anis. iso. PHE 4 1.000 -57.970 73.013 109.325 -99.200 -91.000 PHE 14 1.000 -47.074 79.021 104.903 -99.200 -91.000 TRP 17 1.040 -40.328 79.330 103.976 -99.200 -91.000 TRP6 17 1.020 -41.186 79.354 106.192 -99.200 -91.000 TRP 31 1.040 -44.163 97.679 113.230 -99.200 -91.000 TRP6 31 1.020 -42.036 96.693 112.986 -99.200 -91.000 TYR 32 0.840 -38.511 99.114 106.842 -99.200 -91.000 PHE 33 1.000 -41.532 102.610 104.213 -99.200 -91.000 TYR 35 0.840 -39.274 99.866 115.512 -99.200 -91.000 TYR 51 0.840 -50.875 102.940 109.371 -99.200 -91.000 PHE 61 1.000 -57.908 87.059 119.983 -99.200 -91.000 TYR 71 0.840 -52.024 116.694 125.390 -99.200 -91.000 TRP 90 1.040 -40.187 129.251 128.415 -99.200 -91.000 TRP6 90 1.020 -41.586 127.356 128.652 -99.200 -91.000 TYR 97 0.840 -39.713 107.288 132.499 -99.200 -91.000 PHE 100 1.000 -52.902 100.362 127.170 -99.200 -91.000 TYR 104 0.840 -45.688 115.489 126.673 -99.200 -91.000 PHE 105 1.000 -44.093 111.822 133.947 -99.200 -91.000 TRP 126 1.040 -46.258 117.560 142.991 -99.200 -91.000 TRP6 126 1.020 -47.221 117.008 140.905 -99.200 -91.000 TRP 133 1.040 -53.216 108.937 137.895 -99.200 -91.000 TRP6 133 1.020 -52.569 108.818 135.621 -99.200 -91.000 TRP 142 1.040 -47.370 125.183 132.757 -99.200 -91.000 TRP6 142 1.020 -45.763 123.534 132.238 -99.200 -91.000 PHE 143 1.000 -51.695 120.871 139.346 -99.200 -91.000 PHE 145 1.000 -41.402 120.331 140.521 -99.200 -91.000 TRP 151 1.040 -37.192 124.549 139.510 -99.200 -91.000 TRP6 151 1.020 -36.387 123.641 137.481 -99.200 -91.000 PHE 152 1.000 -44.579 127.163 137.687 -99.200 -91.000 HIS 159 0.900 -57.300 113.156 126.917 -99.200 -91.000 TYR 162 0.840 -56.339 110.089 131.899 -99.200 -91.000 TYR 178 0.840 -49.337 97.686 127.178 -99.200 -91.000 TYR 182 0.840 -46.615 103.203 115.202 -99.200 -91.000 PHE 199 1.000 -28.618 126.187 124.621 -99.200 -91.000 TRP 200 1.040 -33.279 121.094 119.594 -99.200 -91.000 TRP6 200 1.020 -32.982 118.839 118.946 -99.200 -91.000 HIS 204 0.900 -35.138 107.541 121.732 -99.200 -91.000 TYR 205 0.840 -30.426 108.666 128.152 -99.200 -91.000 PHE 222 1.000 -51.139 98.467 157.295 -99.200 -91.000 HIS 224 0.900 -55.698 104.394 156.657 -99.200 -91.000 PHE 226 1.000 -58.877 115.233 154.322 -99.200 -91.000 TRP 241 1.040 -58.503 110.053 155.836 -99.200 -91.000 TRP6 241 1.020 -60.139 110.076 157.552 -99.200 -91.000 TRP 257 1.040 -69.076 119.189 150.091 -99.200 -91.000 TRP6 257 1.020 -66.793 119.613 149.631 -99.200 -91.000 PHE 265 1.000 -64.090 110.739 153.006 -99.200 -91.000 TRP 267 1.040 -67.204 112.156 149.954 -99.200 -91.000 TRP6 267 1.020 -69.534 112.348 149.604 -99.200 -91.000 HIS 269 0.900 -66.570 122.538 145.618 -99.200 -91.000 PHE 272 1.000 -68.006 128.700 137.948 -99.200 -91.000 TYR 281 0.840 -65.799 108.256 156.782 -99.200 -91.000 TYR 287 0.840 -60.750 101.675 159.207 -99.200 -91.000 TYR 291 0.840 -54.209 115.758 165.479 -99.200 -91.000 PHE 292 1.000 -46.210 114.232 163.028 -99.200 -91.000 TRP 299 1.040 -47.846 109.901 164.841 -99.200 -91.000 TRP6 299 1.020 -49.154 109.794 162.871 -99.200 -91.000 PHE 302 1.000 -59.591 113.222 163.138 -99.200 -91.000 PHE 311 1.000 -63.883 114.641 156.331 -99.200 -91.000 PHE 348 1.000 -56.233 112.655 159.851 -99.200 -91.000 PHE 371 1.000 -28.901 121.430 126.752 -99.200 -91.000 TYR 393 0.840 -40.007 112.513 114.069 -99.200 -91.000 HIS 396 0.900 -40.003 106.665 123.173 -99.200 -91.000 PHE 404 1.000 -40.809 95.219 118.836 -99.200 -91.000 PHE 412 1.000 -54.655 94.233 139.475 -99.200 -91.000 PHE 417 1.000 -41.423 108.649 137.595 -99.200 -91.000 PHE 422 1.000 -36.797 109.827 146.078 -99.200 -91.000 PHE 431 1.000 -54.354 100.494 147.516 -99.200 -91.000 HIS 448 0.900 -33.170 117.485 129.434 -99.200 -91.000 PHE 449 1.000 -37.333 121.694 123.356 -99.200 -91.000 TYR 463 0.840 -48.154 110.837 114.215 -99.200 -91.000 TRP 466 1.040 -52.780 101.080 121.759 -99.200 -91.000 TRP6 466 1.020 -54.357 99.417 122.330 -99.200 -91.000 PHE 476 1.000 -60.661 99.879 123.408 -99.200 -91.000 PHE 479 1.000 -63.546 99.002 116.561 -99.200 -91.000 HIS 481 0.900 -60.347 92.996 111.900 -99.200 -91.000 TYR 505 0.840 -34.212 110.827 113.608 -99.200 -91.000 PHE 511 1.000 -35.737 114.756 102.626 -99.200 -91.000 PHE 518 1.000 -30.963 105.335 106.502 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ohfA1 VAL 61 HA -0.02 -0.01 0.10 -0.75 4.13 3.44 1ohfA1 VAL 61 HB -0.01 -0.02 0.01 -0.04 2.12 2.05 1ohfA1 VAL 61 HG13 -0.02 -0.01 0.07 -0.04 0.97 0.97 1ohfA1 VAL 61 HG23 -0.01 -0.01 0.02 -0.04 0.95 0.92 1ohfA1 ILE 62 H -0.01 0.20 0.09 -0.55 8.25 7.98 1ohfA1 ILE 62 HA -0.02 0.08 0.80 -0.75 4.18 4.29 1ohfA1 ILE 62 HB 0.01 0.02 0.06 -0.04 1.89 1.93 1ohfA1 ILE 62 HG12 0.02 -0.01 -0.01 -0.04 1.49 1.45 1ohfA1 ILE 62 HG13 0.01 -0.01 -0.04 -0.04 1.21 1.14 1ohfA1 ILE 62 HG23 0.06 0.01 -0.08 -0.04 0.93 0.88 1ohfA1 ILE 62 HD13 -0.00 -0.03 -0.10 -0.04 0.88 0.71 1ohfA1 THR 63 H -0.12 0.07 0.16 -0.55 8.28 7.84 1ohfA1 THR 63 HA -0.13 0.14 0.58 -0.75 4.39 4.23 1ohfA1 THR 63 HB -0.54 -0.07 0.15 -0.04 4.32 3.82 1ohfA1 THR 63 HG23 -0.36 -0.00 -0.10 -0.04 1.22 0.71 1ohfA1 PHE 64 H -0.15 -0.03 0.05 -0.55 8.34 7.66 1ohfA1 PHE 64 HA -0.00 0.12 0.49 -0.75 4.62 4.47 1ohfA1 PHE 64 HB2 -0.02 -0.03 0.04 -0.04 3.15 3.11 1ohfA1 PHE 64 HB3 -0.01 0.09 0.05 -0.04 3.06 3.14 1ohfA1 PHE 64 HD2 -0.00 0.02 0.03 -0.04 7.28 7.29 1ohfA1 PHE 64 HE2 0.00 0.01 0.00 -0.04 7.38 7.35 1ohfA1 PHE 64 HZ 0.00 0.01 -0.00 -0.04 7.32 7.28 1ohfA1 PRO 65 HA 0.05 0.03 0.43 -0.51 4.44 4.44 1ohfA1 PRO 65 HB2 0.04 -0.00 -0.02 -0.04 2.28 2.26 1ohfA1 PRO 65 HB3 0.06 0.05 0.11 -0.04 2.02 2.20 1ohfA1 PRO 65 HG2 0.05 0.02 0.04 -0.04 2.03 2.09 1ohfA1 PRO 65 HG3 0.09 0.03 0.05 -0.04 2.03 2.16 1ohfA1 PRO 65 HD2 0.29 0.05 0.21 -0.04 3.68 4.18 1ohfA1 PRO 65 HD3 0.15 0.17 0.19 -0.04 3.65 4.12 1ohfA1 THR 66 H 0.02 0.08 0.19 -0.55 8.28 8.03 1ohfA1 THR 66 HA 0.00 0.23 0.81 -0.75 4.39 4.68 1ohfA1 THR 66 HB -0.00 -0.01 0.10 -0.04 4.32 4.36 1ohfA1 THR 66 HG23 0.01 0.04 -0.03 -0.04 1.22 1.21 1ohfA1 ASN 67 H 0.00 0.13 0.06 -0.55 8.53 8.18 1ohfA1 ASN 67 HA -0.04 0.22 0.71 -0.75 4.76 4.90 1ohfA1 ASN 67 HB2 -0.01 0.01 0.09 -0.04 2.88 2.93 1ohfA1 ASN 67 HB3 -0.01 0.12 -0.22 -0.04 2.79 2.64 1ohfA1 ASN 67 HD21 0.01 0.05 0.02 -0.04 7.03 7.07 1ohfA1 ASN 67 HD22 0.01 -0.10 0.09 -0.04 7.74 7.70 1ohfA1 VAL 68 H -0.03 0.25 0.10 -0.55 8.24 8.00 1ohfA1 VAL 68 HA 0.04 0.10 0.41 -0.75 4.13 3.93 1ohfA1 VAL 68 HB -0.01 0.06 0.06 -0.04 2.12 2.19 1ohfA1 VAL 68 HG13 0.14 0.05 -0.16 -0.04 0.97 0.95 1ohfA1 VAL 68 HG23 -0.13 0.02 -0.02 -0.04 0.95 0.79 1ohfA1 ALA 69 H 0.02 0.07 -0.50 -0.55 8.40 7.45 1ohfA1 ALA 69 HA 0.03 0.08 0.26 -0.75 4.34 3.96 1ohfA1 ALA 69 HB3 0.02 0.02 0.02 -0.04 1.41 1.42 1ohfA1 THR 70 H 0.04 0.16 -0.28 -0.55 8.28 7.66 1ohfA1 THR 70 HA 0.04 0.21 0.78 -0.75 4.39 4.66 1ohfA1 THR 70 HB 0.04 0.01 0.17 -0.04 4.32 4.50 1ohfA1 THR 70 HG23 0.03 -0.00 -0.04 -0.04 1.22 1.16 1ohfA1 MET 71 H 0.09 0.57 -0.39 -0.55 8.47 8.19 1ohfA1 MET 71 HA 0.10 0.23 0.96 -0.75 4.52 5.05 1ohfA1 MET 71 HB2 0.26 -0.01 0.21 -0.04 2.15 2.57 1ohfA1 MET 71 HB3 0.40 -0.09 0.11 -0.04 2.03 2.42 1ohfA1 MET 71 HG2 0.15 0.07 -0.08 -0.04 2.63 2.73 1ohfA1 MET 71 HG3 0.11 -0.08 -0.26 -0.04 2.56 2.29 1ohfA1 MET 71 HE3 0.23 0.01 -0.03 -0.04 2.10 2.27 1ohfA1 PRO 72 HA 0.05 0.07 0.37 -0.51 4.44 4.42 1ohfA1 PRO 72 HB2 0.01 -0.01 -0.02 -0.04 2.28 2.21 1ohfA1 PRO 72 HB3 0.03 0.10 0.08 -0.04 2.02 2.18 1ohfA1 PRO 72 HG2 0.01 -0.06 0.10 -0.04 2.03 2.03 1ohfA1 PRO 72 HG3 0.02 0.09 0.07 -0.04 2.03 2.17 1ohfA1 PRO 72 HD2 0.05 0.30 0.26 -0.04 3.68 4.24 1ohfA1 PRO 72 HD3 0.04 0.19 -0.15 -0.04 3.65 3.69 1ohfA1 GLU 73 H -0.05 0.15 -0.19 -0.55 8.60 7.97 1ohfA1 GLU 73 HA -0.06 0.03 0.36 -0.75 4.29 3.86 1ohfA1 GLU 73 HB2 -0.58 0.07 -0.07 -0.04 2.09 1.47 1ohfA1 GLU 73 HB3 -0.19 0.05 0.07 -0.04 1.99 1.88 1ohfA1 GLU 73 HG2 -0.15 0.03 0.03 -0.04 2.34 2.20 1ohfA1 GLU 73 HG3 -0.09 -0.07 0.07 -0.04 2.34 2.22 1ohfA1 PHE 74 H 0.02 0.32 -0.17 -0.55 8.34 7.96 1ohfA1 PHE 74 HA 0.26 0.09 0.64 -0.75 4.62 4.86 1ohfA1 PHE 74 HB2 0.02 0.13 0.13 -0.04 3.15 3.39 1ohfA1 PHE 74 HB3 -0.05 -0.01 0.06 -0.04 3.06 3.02 1ohfA1 PHE 74 HD2 -0.11 0.01 0.03 -0.04 7.28 7.16 1ohfA1 PHE 74 HE2 -0.09 0.03 -0.02 -0.04 7.38 7.25 1ohfA1 PHE 74 HZ 0.00 0.03 -0.02 -0.04 7.32 7.29 1ohfA1 ARG 75 H 0.15 0.32 -0.12 -0.55 8.46 8.27 1ohfA1 ARG 75 HA 0.11 0.05 0.40 -0.75 4.34 4.15 1ohfA1 ARG 75 HB2 0.07 0.02 0.12 -0.04 1.90 2.07 1ohfA1 ARG 75 HB3 0.06 0.01 -0.04 -0.04 1.80 1.80 1ohfA1 ARG 75 HG2 0.08 -0.06 -0.15 -0.04 1.67 1.50 1ohfA1 ARG 75 HG3 0.10 0.10 -0.27 -0.04 1.67 1.57 1ohfA1 ARG 75 HD2 0.05 0.25 -0.11 -0.04 3.22 3.38 1ohfA1 ARG 75 HD3 0.05 -0.09 -0.09 -0.04 3.22 3.05 1ohfA1 SER 76 H 0.09 0.47 -0.04 -0.55 8.46 8.43 1ohfA1 SER 76 HA 0.06 0.03 0.33 -0.75 4.49 4.16 1ohfA1 SER 76 HB2 0.01 0.26 -0.17 -0.04 3.95 4.01 1ohfA1 SER 76 HB3 0.02 -0.06 -0.03 -0.04 3.93 3.82 1ohfA1 TRP 77 H 0.28 0.16 -0.51 -0.55 7.97 7.35 1ohfA1 TRP 77 HA 0.01 0.06 0.42 -0.75 4.62 4.35 1ohfA1 TRP 77 HB2 0.01 0.18 0.22 -0.04 3.23 3.60 1ohfA1 TRP 77 HB3 0.13 0.03 0.24 -0.04 3.23 3.59 1ohfA1 TRP 77 HD1 0.04 0.03 -0.40 -0.04 7.22 6.85 1ohfA1 TRP 77 HE1 0.03 0.00 -0.04 -0.04 10.20 10.15 1ohfA1 TRP 77 HE3 -0.06 0.00 -0.05 -0.04 7.59 7.43 1ohfA1 TRP 77 HZ2 0.04 0.01 -0.02 -0.04 7.44 7.43 1ohfA1 TRP 77 HZ3 0.05 -0.03 -0.02 -0.04 7.13 7.09 1ohfA1 TRP 77 HH2 0.06 0.00 -0.01 -0.04 7.19 7.19 1ohfA1 ALA 78 H 0.29 0.65 0.04 -0.55 8.40 8.83 1ohfA1 ALA 78 HA 0.16 0.02 0.42 -0.75 4.34 4.19 1ohfA1 ALA 78 HB3 0.05 -0.01 0.13 -0.04 1.41 1.54 1ohfA1 ARG 79 H 0.15 0.08 -0.95 -0.55 8.46 7.19 1ohfA1 ARG 79 HA 0.06 0.10 0.63 -0.75 4.34 4.38 1ohfA1 ARG 79 HB2 0.07 0.19 0.02 -0.04 1.90 2.13 1ohfA1 ARG 79 HB3 0.06 -0.05 0.10 -0.04 1.80 1.87 1ohfA1 ARG 79 HG2 0.03 -0.02 0.07 -0.04 1.67 1.70 1ohfA1 ARG 79 HG3 0.04 0.01 0.04 -0.04 1.67 1.72 1ohfA1 ARG 79 HD2 0.04 -0.02 -0.11 -0.04 3.22 3.08 1ohfA1 ARG 79 HD3 0.03 -0.05 -0.06 -0.04 3.22 3.09 1ohfA1 GLY 80 H 0.13 0.50 -0.24 -0.55 8.43 8.27 1ohfA1 GLY 80 HA2 0.05 -0.01 0.35 -0.51 4.01 3.90 1ohfA1 GLY 80 HA3 0.04 0.05 0.49 -0.51 4.01 4.08 1ohfA1 LYS 81 H 0.03 0.03 -0.75 -0.55 8.42 7.18 1ohfA1 LYS 81 HA -0.01 0.06 0.55 -0.75 4.32 4.17 1ohfA1 LYS 81 HB2 0.02 -0.04 -0.01 -0.04 1.87 1.79 1ohfA1 LYS 81 HB3 -0.00 0.00 -0.13 -0.04 1.79 1.62 1ohfA1 LYS 81 HG2 0.00 -0.03 -0.02 -0.04 1.46 1.37 1ohfA1 LYS 81 HG3 0.01 0.15 -0.06 -0.04 1.46 1.52 1ohfA1 LYS 81 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.59 1ohfA1 LYS 81 HD3 0.00 -0.03 -0.05 -0.04 1.68 1.57 1ohfA1 LYS 81 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.88 1ohfA1 LYS 81 HE3 0.01 0.06 -0.04 -0.04 2.99 2.98 1ohfA1 LEU 82 H -0.04 0.12 0.11 -0.55 8.37 8.02 1ohfA1 LEU 82 HA -0.08 0.01 0.44 -0.75 4.35 3.97 1ohfA1 LEU 82 HB2 -0.07 0.03 0.07 -0.04 1.64 1.63 1ohfA1 LEU 82 HB3 -0.05 -0.00 0.14 -0.04 1.64 1.68 1ohfA1 LEU 82 HG -0.08 -0.01 -0.28 -0.04 1.64 1.23 1ohfA1 LEU 82 HD13 -0.10 -0.00 -0.12 -0.04 0.93 0.66 1ohfA1 LEU 82 HD23 -0.10 0.00 -0.07 -0.04 0.89 0.69 1ohfA1 ASP 83 H -0.08 0.12 0.16 -0.55 8.40 8.04 1ohfA1 ASP 83 HA -0.03 0.04 0.38 -0.75 4.63 4.27 1ohfA1 ASP 83 HB2 -0.06 0.12 0.11 -0.04 2.71 2.84 1ohfA1 ASP 83 HB3 -0.09 -0.05 0.17 -0.04 2.70 2.69 1ohfA1 ILE 84 H -0.02 0.17 0.08 -0.55 8.25 7.93 1ohfA1 ILE 84 HA -0.05 0.19 0.80 -0.75 4.18 4.37 1ohfA1 ILE 84 HB -0.01 -0.03 0.19 -0.04 1.89 2.00 1ohfA1 ILE 84 HG12 -0.05 0.01 -0.12 -0.04 1.49 1.29 1ohfA1 ILE 84 HG13 -0.04 0.19 -0.09 -0.04 1.21 1.23 1ohfA1 ILE 84 HG23 -0.01 0.00 -0.04 -0.04 0.93 0.84 1ohfA1 ILE 84 HD13 -0.02 -0.01 0.00 -0.04 0.88 0.82 1ohfA1 ASP 85 H -0.03 0.23 -0.19 -0.55 8.40 7.86 1ohfA1 ASP 85 HA -0.00 0.08 0.46 -0.75 4.63 4.42 1ohfA1 ASP 85 HB2 -0.03 0.08 0.04 -0.04 2.71 2.76 1ohfA1 ASP 85 HB3 -0.01 -0.07 0.09 -0.04 2.70 2.67 1ohfA1 GLN 86 H 0.02 0.16 0.20 -0.55 8.47 8.30 1ohfA1 GLN 86 HA 0.05 0.18 0.40 -0.75 4.36 4.24 1ohfA1 GLN 86 HB2 0.03 0.06 0.16 -0.04 2.15 2.36 1ohfA1 GLN 86 HB3 0.04 -0.10 0.11 -0.04 2.02 2.03 1ohfA1 GLN 86 HG2 0.05 -0.00 -0.06 -0.04 2.40 2.34 1ohfA1 GLN 86 HG3 0.08 0.03 -0.24 -0.04 2.39 2.21 1ohfA1 GLN 86 HE21 0.04 0.05 -0.01 -0.04 6.97 7.01 1ohfA1 GLN 86 HE22 0.04 -0.03 -0.00 -0.04 7.69 7.66 1ohfA1 ASP 87 H 0.04 0.06 -0.04 -0.55 8.40 7.91 1ohfA1 ASP 87 HA 0.11 0.18 0.39 -0.75 4.63 4.55 1ohfA1 ASP 87 HB2 0.02 -0.04 0.03 -0.04 2.71 2.68 1ohfA1 ASP 87 HB3 0.04 0.22 0.02 -0.04 2.70 2.94 1ohfA1 SER 88 H 0.04 -0.02 -0.32 -0.55 8.46 7.61 1ohfA1 SER 88 HA 0.10 0.11 0.38 -0.75 4.49 4.32 1ohfA1 SER 88 HB2 -0.00 0.05 0.08 -0.04 3.95 4.03 1ohfA1 SER 88 HB3 0.01 0.04 0.02 -0.04 3.93 3.96 1ohfA1 ILE 89 H 0.06 0.50 -0.24 -0.55 8.25 8.02 1ohfA1 ILE 89 HA -0.03 0.02 0.43 -0.75 4.18 3.84 1ohfA1 ILE 89 HB 0.08 0.13 0.05 -0.04 1.89 2.11 1ohfA1 ILE 89 HG12 -0.13 -0.05 -0.03 -0.04 1.49 1.24 1ohfA1 ILE 89 HG13 -0.02 0.15 0.00 -0.04 1.21 1.30 1ohfA1 ILE 89 HG23 -0.06 -0.00 -0.06 -0.04 0.93 0.77 1ohfA1 ILE 89 HD13 -0.00 -0.02 -0.12 -0.04 0.88 0.70 1ohfA1 GLY 90 H 0.16 0.31 -0.35 -0.55 8.43 8.00 1ohfA1 GLY 90 HA2 0.20 -0.02 0.41 -0.51 4.01 4.09 1ohfA1 GLY 90 HA3 0.26 0.12 0.31 -0.51 4.01 4.19 1ohfA1 TRP 91 H 0.37 0.45 -0.11 -0.55 7.97 8.13 1ohfA1 TRP 91 HA 0.12 0.20 0.41 -0.75 4.62 4.60 1ohfA1 TRP 91 HB2 0.08 0.02 0.02 -0.04 3.23 3.31 1ohfA1 TRP 91 HB3 0.03 0.00 0.12 -0.04 3.23 3.35 1ohfA1 TRP 91 HD1 0.22 0.00 -0.24 -0.04 7.22 7.16 1ohfA1 TRP 91 HE1 -0.03 0.27 -0.00 -0.04 10.20 10.40 1ohfA1 TRP 91 HE3 -0.01 0.05 -0.11 -0.04 7.59 7.48 1ohfA1 TRP 91 HZ2 -0.96 0.03 -0.04 -0.04 7.44 6.43 1ohfA1 TRP 91 HZ3 -0.05 -0.04 -0.16 -0.04 7.13 6.84 1ohfA1 TRP 91 HH2 -0.38 0.02 -0.04 -0.04 7.19 6.75 1ohfA1 TYR 92 H 0.30 0.39 -0.29 -0.55 8.29 8.14 1ohfA1 TYR 92 HA -0.51 0.00 0.31 -0.75 4.56 3.62 1ohfA1 TYR 92 HB2 -0.06 -0.03 0.10 -0.04 3.06 3.04 1ohfA1 TYR 92 HB3 -0.36 0.18 0.20 -0.04 2.98 2.96 1ohfA1 TYR 92 HD2 -0.73 0.02 -0.04 -0.04 7.15 6.35 1ohfA1 TYR 92 HE2 -0.27 0.03 -0.19 -0.04 6.85 6.38 1ohfA1 PHE 93 H -0.14 0.57 -0.14 -0.55 8.34 8.07 1ohfA1 PHE 93 HA -0.44 -0.01 0.35 -0.75 4.62 3.76 1ohfA1 PHE 93 HB2 -0.14 0.13 0.07 -0.04 3.15 3.17 1ohfA1 PHE 93 HB3 -0.20 -0.09 -0.07 -0.04 3.06 2.66 1ohfA1 PHE 93 HD2 -0.11 0.01 -0.12 -0.04 7.28 7.02 1ohfA1 PHE 93 HE2 0.04 -0.01 -0.15 -0.04 7.38 7.22 1ohfA1 PHE 93 HZ 0.06 -0.03 -0.05 -0.04 7.32 7.26 1ohfA1 LYS 94 H -0.17 0.58 -0.14 -0.55 8.42 8.13 1ohfA1 LYS 94 HA -0.42 -0.02 0.12 -0.75 4.32 3.24 1ohfA1 LYS 94 HB2 -0.32 0.12 0.15 -0.04 1.87 1.78 1ohfA1 LYS 94 HB3 -1.24 -0.05 -0.12 -0.04 1.79 0.34 1ohfA1 LYS 94 HG2 -0.36 -0.01 -0.02 -0.04 1.46 1.03 1ohfA1 LYS 94 HG3 -0.19 -0.04 -0.11 -0.04 1.46 1.08 1ohfA1 LYS 94 HD2 -0.57 -0.04 -0.05 -0.04 1.69 0.99 1ohfA1 LYS 94 HD3 -0.46 -0.00 0.03 -0.04 1.68 1.20 1ohfA1 LYS 94 HE2 -0.63 -0.08 -0.14 -0.04 2.99 2.10 1ohfA1 LYS 94 HE3 -0.80 -0.05 -0.13 -0.04 2.99 1.97 1ohfA1 TYR 95 H -0.64 0.88 -0.14 -0.55 8.29 7.84 1ohfA1 TYR 95 HA -0.29 -0.03 0.40 -0.75 4.56 3.89 1ohfA1 TYR 95 HB2 -1.80 0.01 0.08 -0.04 3.06 1.31 1ohfA1 TYR 95 HB3 -1.09 0.09 0.09 -0.04 2.98 2.03 1ohfA1 TYR 95 HD2 -0.11 0.11 0.00 -0.04 7.15 7.11 1ohfA1 TYR 95 HE2 0.26 -0.03 -0.09 -0.04 6.85 6.96 1ohfA1 LEU 96 H -0.39 0.33 -0.34 -0.55 8.37 7.43 1ohfA1 LEU 96 HA -0.37 0.18 0.69 -0.75 4.35 4.10 1ohfA1 LEU 96 HB2 -0.32 0.04 0.03 -0.04 1.64 1.34 1ohfA1 LEU 96 HB3 -0.20 -0.09 -0.02 -0.04 1.64 1.28 1ohfA1 LEU 96 HG -0.29 0.05 -0.03 -0.04 1.64 1.32 1ohfA1 LEU 96 HD13 -0.50 -0.03 -0.04 -0.04 0.93 0.32 1ohfA1 LEU 96 HD23 -0.12 0.03 -0.08 -0.04 0.89 0.68 1ohfA1 ASP 97 H -0.26 0.57 -0.22 -0.55 8.40 7.93 1ohfA1 ASP 97 HA -0.09 0.11 0.58 -0.75 4.63 4.48 1ohfA1 ASP 97 HB2 -0.14 0.06 -0.33 -0.04 2.71 2.26 1ohfA1 ASP 97 HB3 -0.15 0.02 -0.00 -0.04 2.70 2.53 1ohfA1 PRO 98 HA -0.46 0.07 0.42 -0.51 4.44 3.96 1ohfA1 PRO 98 HB2 -0.12 -0.08 0.01 -0.04 2.28 2.05 1ohfA1 PRO 98 HB3 -0.05 -0.00 -0.06 -0.04 2.02 1.87 1ohfA1 PRO 98 HG2 0.06 -0.01 -0.18 -0.04 2.03 1.86 1ohfA1 PRO 98 HG3 -0.16 0.29 -0.02 -0.04 2.03 2.10 1ohfA1 PRO 98 HD2 -0.05 -0.03 0.03 -0.04 3.68 3.59 1ohfA1 PRO 98 HD3 -0.18 0.29 -0.28 -0.04 3.65 3.44 1ohfA1 ALA 99 H -0.15 0.13 -0.16 -0.55 8.40 7.67 1ohfA1 ALA 99 HA -0.93 0.16 0.57 -0.75 4.34 3.38 1ohfA1 ALA 99 HB3 -0.25 0.01 0.03 -0.04 1.41 1.16 1ohfA1 GLY 100 H -0.19 0.11 -0.03 -0.55 8.43 7.77 1ohfA1 GLY 100 HA2 -0.17 0.08 0.40 -0.51 4.01 3.81 1ohfA1 GLY 100 HA3 -0.17 0.02 0.34 -0.51 4.01 3.69 1ohfA1 ALA 101 H -0.24 0.45 -0.55 -0.55 8.40 7.51 1ohfA1 ALA 101 HA -0.27 -0.01 0.31 -0.75 4.34 3.63 1ohfA1 ALA 101 HB3 -0.26 0.09 -0.14 -0.04 1.41 1.05 1ohfA1 THR 102 H -0.23 0.40 -0.32 -0.55 8.28 7.57 1ohfA1 THR 102 HA -0.16 0.11 0.62 -0.75 4.39 4.20 1ohfA1 THR 102 HB -0.08 0.10 0.12 -0.04 4.32 4.42 1ohfA1 THR 102 HG23 -0.01 -0.00 -0.10 -0.04 1.22 1.07 1ohfA1 GLU 103 H -0.13 0.38 0.04 -0.55 8.60 8.34 1ohfA1 GLU 103 HA -0.05 0.05 0.36 -0.75 4.29 3.89 1ohfA1 GLU 103 HB2 -0.11 -0.01 0.08 -0.04 2.09 2.02 1ohfA1 GLU 103 HB3 -0.06 0.00 -0.05 -0.04 1.99 1.84 1ohfA1 GLU 103 HG2 -0.04 -0.00 -0.01 -0.04 2.34 2.24 1ohfA1 GLU 103 HG3 -0.06 0.07 -0.01 -0.04 2.34 2.30 1ohfA1 SER 104 H -0.13 0.52 -0.35 -0.55 8.46 7.96 1ohfA1 SER 104 HA -0.08 0.12 0.50 -0.75 4.49 4.28 1ohfA1 SER 104 HB2 -0.13 -0.03 0.09 -0.04 3.95 3.85 1ohfA1 SER 104 HB3 -0.11 -0.00 0.06 -0.04 3.93 3.83 1ohfA1 ALA 105 H -0.10 0.47 -0.67 -0.55 8.40 7.54 1ohfA1 ALA 105 HA -0.07 0.07 0.27 -0.75 4.34 3.85 1ohfA1 ALA 105 HB3 -0.05 0.04 -0.02 -0.04 1.41 1.34 1ohfA1 ARG 106 H -0.20 0.11 -0.43 -0.55 8.46 7.38 1ohfA1 ARG 106 HA -0.15 0.11 0.53 -0.75 4.34 4.08 1ohfA1 ARG 106 HB2 -0.54 0.01 0.06 -0.04 1.90 1.39 1ohfA1 ARG 106 HB3 -0.91 -0.07 -0.06 -0.04 1.80 0.73 1ohfA1 ARG 106 HG2 -0.29 0.02 -0.09 -0.04 1.67 1.27 1ohfA1 ARG 106 HG3 -0.31 0.07 -0.14 -0.04 1.67 1.25 1ohfA1 ARG 106 HD2 -0.61 -0.06 -0.12 -0.04 3.22 2.38 1ohfA1 ARG 106 HD3 -1.50 -0.04 -0.07 -0.04 3.22 1.57 1ohfA1 ALA 107 H -0.19 0.44 0.00 -0.55 8.40 8.11 1ohfA1 ALA 107 HA 0.04 0.02 0.52 -0.75 4.34 4.17 1ohfA1 ALA 107 HB3 -0.46 -0.02 -0.08 -0.04 1.41 0.80 1ohfA1 VAL 108 H 0.16 0.20 0.20 -0.55 8.24 8.25 1ohfA1 VAL 108 HA 0.20 0.18 0.67 -0.75 4.13 4.42 1ohfA1 VAL 108 HB 0.10 -0.01 -0.05 -0.04 2.12 2.12 1ohfA1 VAL 108 HG13 0.07 -0.02 -0.00 -0.04 0.97 0.99 1ohfA1 VAL 108 HG23 0.05 0.04 -0.33 -0.04 0.95 0.67 1ohfA1 GLY 109 H 0.11 0.16 0.10 -0.55 8.43 8.26 1ohfA1 GLY 109 HA2 0.03 0.05 0.29 -0.51 4.01 3.87 1ohfA1 GLY 109 HA3 0.07 -0.01 0.44 -0.51 4.01 4.00 1ohfA1 GLU 110 H -0.00 0.08 0.08 -0.55 8.60 8.22 1ohfA1 GLU 110 HA -0.30 0.22 0.84 -0.75 4.29 4.29 1ohfA1 GLU 110 HB2 -0.06 -0.05 0.18 -0.04 2.09 2.12 1ohfA1 GLU 110 HB3 -0.11 -0.01 0.08 -0.04 1.99 1.91 1ohfA1 GLU 110 HG2 -0.14 -0.03 -0.25 -0.04 2.34 1.88 1ohfA1 GLU 110 HG3 -0.14 0.03 -0.01 -0.04 2.34 2.18 1ohfA1 TYR 111 H -0.65 0.32 -0.25 -0.55 8.29 7.16 1ohfA1 TYR 111 HA 0.18 0.16 0.45 -0.75 4.56 4.61 1ohfA1 TYR 111 HB2 0.12 0.10 -0.22 -0.04 3.06 3.02 1ohfA1 TYR 111 HB3 0.11 -0.05 -0.18 -0.04 2.98 2.81 1ohfA1 TYR 111 HD2 0.13 0.02 -0.45 -0.04 7.15 6.80 1ohfA1 TYR 111 HE2 0.08 0.01 -0.20 -0.04 6.85 6.70 1ohfA1 SER 112 H 0.02 0.08 -0.54 -0.55 8.46 7.47 1ohfA1 SER 112 HA 0.52 0.31 0.87 -0.75 4.49 5.45 1ohfA1 SER 112 HB2 -0.10 -0.06 -0.18 -0.04 3.95 3.57 1ohfA1 SER 112 HB3 -0.08 0.05 0.07 -0.04 3.93 3.93 1ohfA1 LYS 113 H 0.08 0.19 -0.14 -0.55 8.42 8.00 1ohfA1 LYS 113 HA -0.11 0.17 0.76 -0.75 4.32 4.39 1ohfA1 LYS 113 HB2 -0.07 0.03 -0.04 -0.04 1.87 1.75 1ohfA1 LYS 113 HB3 -0.12 -0.06 -0.03 -0.04 1.79 1.54 1ohfA1 LYS 113 HG2 -0.08 0.05 -0.21 -0.04 1.46 1.18 1ohfA1 LYS 113 HG3 -0.07 -0.08 -0.22 -0.04 1.46 1.04 1ohfA1 LYS 113 HD2 -0.04 -0.00 -0.08 -0.04 1.69 1.53 1ohfA1 LYS 113 HD3 -0.05 -0.08 -0.10 -0.04 1.68 1.42 1ohfA1 LYS 113 HE2 -0.03 -0.06 -0.40 -0.04 2.99 2.46 1ohfA1 LYS 113 HE3 -0.06 -0.05 -0.13 -0.04 2.99 2.71 1ohfA1 ILE 114 H -0.32 0.12 0.08 -0.55 8.25 7.58 1ohfA1 ILE 114 HA -1.40 0.30 0.77 -0.75 4.18 3.09 1ohfA1 ILE 114 HB -0.48 -0.07 0.06 -0.04 1.89 1.36 1ohfA1 ILE 114 HG12 -1.23 0.14 -0.16 -0.04 1.49 0.20 1ohfA1 ILE 114 HG13 -0.47 -0.06 -0.17 -0.04 1.21 0.46 1ohfA1 ILE 114 HG23 -0.99 -0.01 -0.17 -0.04 0.93 -0.28 1ohfA1 ILE 114 HD13 -1.08 0.02 -0.06 -0.04 0.88 -0.27 1ohfA1 PRO 115 HA -0.20 0.07 0.33 -0.51 4.44 4.12 1ohfA1 PRO 115 HB2 -0.17 -0.07 0.25 -0.04 2.28 2.24 1ohfA1 PRO 115 HB3 -0.13 0.00 0.07 -0.04 2.02 1.93 1ohfA1 PRO 115 HG2 -0.09 0.06 0.09 -0.04 2.03 2.05 1ohfA1 PRO 115 HG3 -0.15 0.04 0.02 -0.04 2.03 1.91 1ohfA1 PRO 115 HD2 -0.97 0.10 0.04 -0.04 3.68 2.81 1ohfA1 PRO 115 HD3 -1.35 0.29 0.24 -0.04 3.65 2.78 1ohfA1 ASP 116 H -0.21 0.40 -0.17 -0.55 8.40 7.87 1ohfA1 ASP 116 HA -0.12 0.09 0.90 -0.75 4.63 4.74 1ohfA1 ASP 116 HB2 -0.07 0.04 0.05 -0.04 2.71 2.69 1ohfA1 ASP 116 HB3 -0.16 0.02 -0.21 -0.04 2.70 2.31 1ohfA1 GLY 117 H -0.11 0.29 -0.21 -0.55 8.43 7.86 1ohfA1 GLY 117 HA2 -0.05 0.26 0.29 -0.51 4.01 4.01 1ohfA1 GLY 117 HA3 -0.03 -0.11 0.36 -0.51 4.01 3.72 1ohfA1 LEU 118 H -0.07 -0.03 -0.11 -0.55 8.37 7.62 1ohfA1 LEU 118 HA -0.03 0.24 0.76 -0.75 4.35 4.57 1ohfA1 LEU 118 HB2 -0.04 0.05 -0.08 -0.04 1.64 1.53 1ohfA1 LEU 118 HB3 -0.06 -0.10 0.05 -0.04 1.64 1.49 1ohfA1 LEU 118 HG -0.05 -0.02 -0.35 -0.04 1.64 1.18 1ohfA1 LEU 118 HD13 -0.02 0.01 -0.00 -0.04 0.93 0.87 1ohfA1 LEU 118 HD23 -0.03 -0.00 -0.05 -0.04 0.89 0.77 1ohfA1 VAL 119 H -0.06 -0.01 0.05 -0.55 8.24 7.67 1ohfA1 VAL 119 HA -0.06 0.21 0.85 -0.75 4.13 4.38 1ohfA1 VAL 119 HB -0.19 0.18 0.00 -0.04 2.12 2.08 1ohfA1 VAL 119 HG13 -0.09 -0.00 -0.11 -0.04 0.97 0.73 1ohfA1 VAL 119 HG23 -0.07 -0.04 -0.14 -0.04 0.95 0.65 1ohfA1 LYS 120 H -0.03 0.17 0.17 -0.55 8.42 8.18 1ohfA1 LYS 120 HA 0.07 0.09 0.44 -0.75 4.32 4.16 1ohfA1 LYS 120 HB2 0.23 -0.02 0.16 -0.04 1.87 2.20 1ohfA1 LYS 120 HB3 0.21 0.02 0.00 -0.04 1.79 1.98 1ohfA1 LYS 120 HG2 0.07 0.01 0.03 -0.04 1.46 1.54 1ohfA1 LYS 120 HG3 0.06 0.02 0.07 -0.04 1.46 1.56 1ohfA1 LYS 120 HD2 0.14 0.00 0.03 -0.04 1.69 1.83 1ohfA1 LYS 120 HD3 0.12 -0.00 0.01 -0.04 1.68 1.77 1ohfA1 LYS 120 HE2 0.05 0.02 0.01 -0.04 2.99 3.03 1ohfA1 LYS 120 HE3 0.06 -0.00 0.01 -0.04 2.99 3.02 1ohfA1 PHE 121 H -0.15 0.19 0.07 -0.55 8.34 7.89 1ohfA1 PHE 121 HA 0.03 0.12 0.83 -0.75 4.62 4.85 1ohfA1 PHE 121 HB2 0.02 0.17 -0.02 -0.04 3.15 3.28 1ohfA1 PHE 121 HB3 0.02 -0.01 -0.20 -0.04 3.06 2.82 1ohfA1 PHE 121 HD2 0.03 -0.03 -0.13 -0.04 7.28 7.11 1ohfA1 PHE 121 HE2 0.04 -0.03 -0.00 -0.04 7.38 7.34 1ohfA1 PHE 121 HZ 0.03 0.10 0.01 -0.04 7.32 7.42 1ohfA1 SER 122 H 0.17 0.86 0.31 -0.55 8.46 9.25 1ohfA1 SER 122 HA -0.06 0.08 0.60 -0.75 4.49 4.35 1ohfA1 SER 122 HB2 -0.03 0.03 0.02 -0.04 3.95 3.92 1ohfA1 SER 122 HB3 -0.09 -0.02 -0.37 -0.04 3.93 3.41 1ohfA1 VAL 123 H 0.06 0.75 0.42 -0.55 8.24 8.92 1ohfA1 VAL 123 HA 0.06 0.22 0.87 -0.75 4.13 4.52 1ohfA1 VAL 123 HB 0.19 -0.06 -0.11 -0.04 2.12 2.11 1ohfA1 VAL 123 HG13 0.10 0.02 -0.16 -0.04 0.97 0.89 1ohfA1 VAL 123 HG23 0.11 0.06 -0.17 -0.04 0.95 0.91 1ohfA1 ASP 124 H -0.17 0.28 0.18 -0.55 8.40 8.13 1ohfA1 ASP 124 HA -0.55 0.31 1.10 -0.75 4.63 4.74 1ohfA1 ASP 124 HB2 -0.21 0.19 -0.09 -0.04 2.71 2.55 1ohfA1 ASP 124 HB3 -0.15 -0.07 -0.26 -0.04 2.70 2.17 1ohfA1 ALA 125 H -0.80 0.63 0.39 -0.55 8.40 8.08 1ohfA1 ALA 125 HA -0.34 0.12 0.68 -0.75 4.34 4.04 1ohfA1 ALA 125 HB3 -0.61 0.01 -0.10 -0.04 1.41 0.68 1ohfA1 GLU 126 H -0.11 0.23 0.09 -0.55 8.60 8.27 1ohfA1 GLU 126 HA 0.03 0.29 0.96 -0.75 4.29 4.82 1ohfA1 GLU 126 HB2 0.24 -0.03 -0.15 -0.04 2.09 2.10 1ohfA1 GLU 126 HB3 0.15 -0.03 0.09 -0.04 1.99 2.16 1ohfA1 GLU 126 HG2 0.28 0.08 -0.35 -0.04 2.34 2.31 1ohfA1 GLU 126 HG3 0.48 0.00 -0.20 -0.04 2.34 2.57 1ohfA1 ILE 127 H 0.13 0.80 0.30 -0.55 8.25 8.93 1ohfA1 ILE 127 HA 0.04 0.06 0.69 -0.75 4.18 4.21 1ohfA1 ILE 127 HB 0.09 0.03 0.13 -0.04 1.89 2.11 1ohfA1 ILE 127 HG12 0.14 -0.03 -0.06 -0.04 1.49 1.50 1ohfA1 ILE 127 HG13 0.31 -0.00 -0.06 -0.04 1.21 1.41 1ohfA1 ILE 127 HG23 0.01 -0.01 -0.14 -0.04 0.93 0.75 1ohfA1 ILE 127 HD13 0.01 0.00 -0.07 -0.04 0.88 0.78 1ohfA1 ARG 128 H -0.03 0.20 0.20 -0.55 8.46 8.28 1ohfA1 ARG 128 HA -0.19 0.42 1.03 -0.75 4.34 4.85 1ohfA1 ARG 128 HB2 -0.11 -0.03 0.13 -0.04 1.90 1.85 1ohfA1 ARG 128 HB3 -0.22 -0.02 -0.01 -0.04 1.80 1.51 1ohfA1 ARG 128 HG2 -0.86 0.00 -0.05 -0.04 1.67 0.72 1ohfA1 ARG 128 HG3 -0.23 0.04 -0.27 -0.04 1.67 1.17 1ohfA1 ARG 128 HD2 -0.10 -0.03 -0.04 -0.04 3.22 3.02 1ohfA1 ARG 128 HD3 -0.04 -0.01 -0.08 -0.04 3.22 3.04 1ohfA1 GLU 129 H -0.13 0.53 0.28 -0.55 8.60 8.73 1ohfA1 GLU 129 HA -0.20 0.15 1.02 -0.75 4.29 4.51 1ohfA1 GLU 129 HB2 -0.10 -0.01 0.05 -0.04 2.09 1.99 1ohfA1 GLU 129 HB3 -0.55 0.05 -0.04 -0.04 1.99 1.41 1ohfA1 GLU 129 HG2 -0.05 -0.07 -0.33 -0.04 2.34 1.85 1ohfA1 GLU 129 HG3 -0.03 0.06 0.06 -0.04 2.34 2.38 1ohfA1 ILE 130 H -0.33 0.21 0.19 -0.55 8.25 7.76 1ohfA1 ILE 130 HA -0.15 0.50 1.25 -0.75 4.18 5.02 1ohfA1 ILE 130 HB -0.12 -0.03 0.12 -0.04 1.89 1.82 1ohfA1 ILE 130 HG12 -0.10 0.04 -0.11 -0.04 1.49 1.28 1ohfA1 ILE 130 HG13 -0.14 -0.08 -0.26 -0.04 1.21 0.68 1ohfA1 ILE 130 HG23 -0.04 0.00 -0.16 -0.04 0.93 0.70 1ohfA1 ILE 130 HD13 -0.07 -0.00 -0.06 -0.04 0.88 0.70 1ohfA1 TYR 131 H 0.04 0.48 0.34 -0.55 8.29 8.59 1ohfA1 TYR 131 HA 0.02 0.18 0.89 -0.75 4.56 4.90 1ohfA1 TYR 131 HB2 0.15 -0.02 0.01 -0.04 3.06 3.16 1ohfA1 TYR 131 HB3 0.03 0.06 -0.03 -0.04 2.98 3.01 1ohfA1 TYR 131 HD2 0.03 0.01 -0.02 -0.04 7.15 7.13 1ohfA1 TYR 131 HE2 -0.03 0.03 -0.03 -0.04 6.85 6.78 1ohfA1 ASN 132 H 0.15 0.26 0.13 -0.55 8.53 8.53 1ohfA1 ASN 132 HA 0.10 0.15 0.91 -0.75 4.76 5.16 1ohfA1 ASN 132 HB2 0.06 -0.01 -0.11 -0.04 2.88 2.78 1ohfA1 ASN 132 HB3 0.06 0.02 0.07 -0.04 2.79 2.91 1ohfA1 ASN 132 HD21 0.04 0.02 -0.19 -0.04 7.03 6.86 1ohfA1 ASN 132 HD22 0.04 0.00 -0.13 -0.04 7.74 7.62 1ohfA1 GLU 133 H 0.14 0.60 0.06 -0.55 8.60 8.86 1ohfA1 GLU 133 HA 0.15 0.22 0.85 -0.75 4.29 4.75 1ohfA1 GLU 133 HB2 0.29 -0.09 0.20 -0.04 2.09 2.45 1ohfA1 GLU 133 HB3 0.52 0.04 -0.03 -0.04 1.99 2.48 1ohfA1 GLU 133 HG2 0.19 0.08 -0.09 -0.04 2.34 2.48 1ohfA1 GLU 133 HG3 0.26 -0.04 -0.10 -0.04 2.34 2.42 1ohfA1 GLU 134 H 0.21 0.26 -0.02 -0.55 8.60 8.50 1ohfA1 GLU 134 HA 0.14 0.09 0.69 -0.75 4.29 4.46 1ohfA1 GLU 134 HB2 -0.04 0.15 -0.19 -0.04 2.09 1.97 1ohfA1 GLU 134 HB3 0.03 -0.03 -0.12 -0.04 1.99 1.82 1ohfA1 GLU 134 HG2 0.03 -0.00 -0.19 -0.04 2.34 2.13 1ohfA1 GLU 134 HG3 0.07 -0.05 -0.16 -0.04 2.34 2.15 1ohfA1 CYS 135 H -0.51 0.20 0.06 -0.55 8.50 7.71 1ohfA1 CYS 135 HA -2.28 0.07 0.37 -0.75 4.58 1.99 1ohfA1 CYS 135 HB2 -2.15 0.12 0.14 -0.04 2.97 1.03 1ohfA1 CYS 135 HB3 -0.80 -0.02 0.18 -0.04 2.97 2.29 1ohfA1 PRO 136 HA -0.54 0.11 0.34 -0.51 4.44 3.84 1ohfA1 PRO 136 HB2 -1.00 -0.13 0.08 -0.04 2.28 1.18 1ohfA1 PRO 136 HB3 -1.65 0.09 0.02 -0.04 2.02 0.44 1ohfA1 PRO 136 HG2 -1.35 -0.03 -0.02 -0.04 2.03 0.59 1ohfA1 PRO 136 HG3 -2.67 0.10 0.05 -0.04 2.03 -0.53 1ohfA1 PRO 136 HD2 -0.97 -0.03 0.11 -0.04 3.68 2.75 1ohfA1 PRO 136 HD3 -1.16 0.21 0.17 -0.04 3.65 2.82 1ohfA1 THR 137 H -0.47 -0.04 -0.16 -0.55 8.28 7.06 1ohfA1 THR 137 HA -0.20 0.06 0.35 -0.75 4.39 3.85 1ohfA1 THR 137 HB -0.19 -0.01 -0.05 -0.04 4.32 4.03 1ohfA1 THR 137 HG23 -0.11 -0.01 0.02 -0.04 1.22 1.08 1ohfA1 VAL 138 H -0.28 0.09 -0.12 -0.55 8.24 7.38 1ohfA1 VAL 138 HA -0.11 -0.08 0.37 -0.75 4.13 3.55 1ohfA1 VAL 138 HB -0.18 0.04 -0.01 -0.04 2.12 1.93 1ohfA1 VAL 138 HG13 -0.08 0.04 0.06 -0.04 0.97 0.95 1ohfA1 VAL 138 HG23 -0.24 0.01 0.11 -0.04 0.95 0.79 1ohfA1 SER 139 H -0.06 0.16 0.22 -0.55 8.46 8.24 1ohfA1 SER 139 HA -0.03 0.28 0.91 -0.75 4.49 4.89 1ohfA1 SER 139 HB2 -0.02 -0.10 0.18 -0.04 3.95 3.96 1ohfA1 SER 139 HB3 -0.03 0.14 0.02 -0.04 3.93 4.01 1ohfA1 ASP 140 H -0.01 0.15 0.15 -0.55 8.40 8.14 1ohfA1 ASP 140 HA -0.01 0.15 0.39 -0.75 4.63 4.41 1ohfA1 ASP 140 HB2 -0.00 -0.04 0.08 -0.04 2.71 2.71 1ohfA1 ASP 140 HB3 -0.00 0.02 0.01 -0.04 2.70 2.69 1ohfA1 ALA 141 H -0.01 0.01 -0.11 -0.55 8.40 7.74 1ohfA1 ALA 141 HA -0.01 0.07 0.37 -0.75 4.34 4.01 1ohfA1 ALA 141 HB3 -0.01 -0.01 0.04 -0.04 1.41 1.40 1ohfA1 SER 142 H -0.02 0.23 -0.28 -0.55 8.46 7.84 1ohfA1 SER 142 HA -0.01 0.10 0.43 -0.75 4.49 4.26 1ohfA1 SER 142 HB2 -0.01 0.03 0.06 -0.04 3.95 3.98 1ohfA1 SER 142 HB3 -0.01 0.15 -0.19 -0.04 3.93 3.83 1ohfA1 ILE 143 H -0.01 0.17 0.14 -0.55 8.25 8.00 1ohfA1 ILE 143 HA -0.04 0.24 0.94 -0.75 4.18 4.58 1ohfA1 ILE 143 HB -0.01 -0.10 0.12 -0.04 1.89 1.86 1ohfA1 ILE 143 HG12 -0.00 -0.01 0.07 -0.04 1.49 1.51 1ohfA1 ILE 143 HG13 -0.00 -0.03 -0.13 -0.04 1.21 1.00 1ohfA1 ILE 143 HG23 -0.01 0.04 -0.12 -0.04 0.93 0.80 1ohfA1 ILE 143 HD13 0.01 -0.00 0.04 -0.04 0.88 0.88 1ohfA1 PRO 144 HA -0.03 0.13 0.38 -0.51 4.44 4.42 1ohfA1 PRO 144 HB2 -0.03 -0.28 0.11 -0.04 2.28 2.05 1ohfA1 PRO 144 HB3 -0.04 0.05 0.03 -0.04 2.02 2.03 1ohfA1 PRO 144 HG2 -0.08 0.03 -0.02 -0.04 2.03 1.92 1ohfA1 PRO 144 HG3 -0.07 0.10 0.03 -0.04 2.03 2.05 1ohfA1 PRO 144 HD2 -0.04 0.05 0.08 -0.04 3.68 3.73 1ohfA1 PRO 144 HD3 -0.06 0.26 0.24 -0.04 3.65 4.04 1ohfA1 LEU 145 H -0.01 0.05 0.01 -0.55 8.37 7.87 1ohfA1 LEU 145 HA 0.01 -0.00 0.31 -0.75 4.35 3.91 1ohfA1 LEU 145 HB2 -0.00 0.38 0.36 -0.04 1.64 2.33 1ohfA1 LEU 145 HB3 0.00 -0.03 0.25 -0.04 1.64 1.82 1ohfA1 LEU 145 HG -0.00 0.07 -0.31 -0.04 1.64 1.36 1ohfA1 LEU 145 HD13 0.00 -0.00 0.01 -0.04 0.93 0.90 1ohfA1 LEU 145 HD23 0.01 -0.03 0.03 -0.04 0.89 0.86 1ohfA1 ASP 146 H -0.00 -0.14 -0.01 -0.55 8.40 7.70 1ohfA1 ASP 146 HA -0.00 0.24 0.48 -0.75 4.63 4.59 1ohfA1 ASP 146 HB2 -0.01 -0.03 0.11 -0.04 2.71 2.74 1ohfA1 ASP 146 HB3 -0.00 -0.60 0.23 -0.04 2.70 2.29 1ohfA1 GLY 147 H 0.00 0.11 0.20 -0.55 8.43 8.20 1ohfA1 GLY 147 HA2 0.02 0.22 0.76 -0.51 4.01 4.50 1ohfA1 GLY 147 HA3 0.01 0.04 0.32 -0.51 4.01 3.87 1ohfA1 ALA 148 H 0.01 -0.17 0.13 -0.55 8.40 7.82 1ohfA1 ALA 148 HA 0.01 0.15 0.56 -0.75 4.34 4.30 1ohfA1 ALA 148 HB3 -0.02 0.01 0.12 -0.04 1.41 1.48 1ohfA1 GLN 149 H 0.04 0.25 0.21 -0.55 8.47 8.42 1ohfA1 GLN 149 HA 0.19 0.30 0.89 -0.75 4.36 4.99 1ohfA1 GLN 149 HB2 0.04 -0.02 -0.03 -0.04 2.15 2.09 1ohfA1 GLN 149 HB3 0.05 -0.07 -0.10 -0.04 2.02 1.86 1ohfA1 GLN 149 HG2 0.07 0.07 -0.45 -0.04 2.40 2.05 1ohfA1 GLN 149 HG3 0.05 -0.00 -0.73 -0.04 2.39 1.67 1ohfA1 GLN 149 HE21 0.04 -0.05 -0.05 -0.04 6.97 6.87 1ohfA1 GLN 149 HE22 0.05 -0.00 -0.13 -0.04 7.69 7.57 1ohfA1 TRP 150 H 0.28 0.65 0.23 -0.55 7.97 8.58 1ohfA1 TRP 150 HA -0.13 0.06 0.80 -0.75 4.62 4.60 1ohfA1 TRP 150 HB2 -0.17 0.04 0.07 -0.04 3.23 3.13 1ohfA1 TRP 150 HB3 -0.14 0.01 -0.11 -0.04 3.23 2.95 1ohfA1 TRP 150 HD1 -0.06 0.06 -0.37 -0.04 7.22 6.81 1ohfA1 TRP 150 HE1 -0.04 0.38 -0.07 -0.04 10.20 10.42 1ohfA1 TRP 150 HE3 -0.22 -0.05 -0.11 -0.04 7.59 7.17 1ohfA1 TRP 150 HZ2 -0.02 0.20 -0.01 -0.04 7.44 7.57 1ohfA1 TRP 150 HZ3 -0.14 0.00 -0.17 -0.04 7.13 6.78 1ohfA1 TRP 150 HH2 0.14 0.09 -0.42 -0.04 7.19 6.96 1ohfA1 SER 151 H 0.00 0.38 0.43 -0.55 8.46 8.73 1ohfA1 SER 151 HA -0.29 0.19 1.06 -0.75 4.49 4.69 1ohfA1 SER 151 HB2 -0.02 0.15 0.20 -0.04 3.95 4.24 1ohfA1 SER 151 HB3 -0.09 -0.11 0.04 -0.04 3.93 3.73 1ohfA1 LEU 152 H -0.12 0.58 0.40 -0.55 8.37 8.68 1ohfA1 LEU 152 HA 0.06 0.32 1.04 -0.75 4.35 5.01 1ohfA1 LEU 152 HB2 -0.75 0.03 -0.19 -0.04 1.64 0.68 1ohfA1 LEU 152 HB3 -0.43 -0.06 -0.02 -0.04 1.64 1.09 1ohfA1 LEU 152 HG 0.14 -0.02 -0.37 -0.04 1.64 1.35 1ohfA1 LEU 152 HD13 0.41 0.02 -0.12 -0.04 0.93 1.19 1ohfA1 LEU 152 HD23 -0.10 0.00 -0.16 -0.04 0.89 0.60 1ohfA1 SER 153 H 0.26 0.43 0.34 -0.55 8.46 8.94 1ohfA1 SER 153 HA 0.26 0.24 1.14 -0.75 4.49 5.38 1ohfA1 SER 153 HB2 0.29 -0.04 0.17 -0.04 3.95 4.32 1ohfA1 SER 153 HB3 0.35 0.07 0.01 -0.04 3.93 4.32 1ohfA1 ILE 154 H 0.08 0.59 0.36 -0.55 8.25 8.73 1ohfA1 ILE 154 HA 0.19 0.35 1.12 -0.75 4.18 5.08 1ohfA1 ILE 154 HB -0.02 -0.05 0.12 -0.04 1.89 1.89 1ohfA1 ILE 154 HG12 -0.26 -0.02 -0.14 -0.04 1.49 1.03 1ohfA1 ILE 154 HG13 0.01 0.07 -0.10 -0.04 1.21 1.16 1ohfA1 ILE 154 HG23 -0.24 -0.01 -0.27 -0.04 0.93 0.37 1ohfA1 ILE 154 HD13 0.16 -0.04 -0.27 -0.04 0.88 0.68 1ohfA1 ILE 155 H 0.24 0.69 0.35 -0.55 8.25 8.98 1ohfA1 ILE 155 HA 0.01 0.19 1.03 -0.75 4.18 4.66 1ohfA1 ILE 155 HB 0.41 -0.09 0.20 -0.04 1.89 2.36 1ohfA1 ILE 155 HG12 0.07 0.06 -0.17 -0.04 1.49 1.41 1ohfA1 ILE 155 HG13 0.17 -0.02 -0.31 -0.04 1.21 1.01 1ohfA1 ILE 155 HG23 0.11 0.01 -0.10 -0.04 0.93 0.91 1ohfA1 ILE 155 HD13 0.08 -0.01 -0.10 -0.04 0.88 0.81 1ohfA1 SER 156 H -0.02 0.74 0.25 -0.55 8.46 8.88 1ohfA1 SER 156 HA 0.12 0.16 1.17 -0.75 4.49 5.18 1ohfA1 SER 156 HB2 0.09 -0.08 -0.07 -0.04 3.95 3.84 1ohfA1 SER 156 HB3 0.10 -0.05 0.13 -0.04 3.93 4.07 1ohfA1 TYR 157 H 0.21 0.14 0.08 -0.55 8.29 8.17 1ohfA1 TYR 157 HA 0.13 0.16 0.71 -0.75 4.56 4.81 1ohfA1 TYR 157 HB2 0.08 -0.07 -0.03 -0.04 3.06 3.00 1ohfA1 TYR 157 HB3 0.10 0.06 -0.13 -0.04 2.98 2.98 1ohfA1 TYR 157 HD2 0.21 0.01 -0.11 -0.04 7.15 7.23 1ohfA1 TYR 157 HE2 0.17 0.00 -0.13 -0.04 6.85 6.85 1ohfA1 PRO 158 HA -0.03 0.11 0.56 -0.51 4.44 4.57 1ohfA1 PRO 158 HB2 0.08 -0.16 0.10 -0.04 2.28 2.26 1ohfA1 PRO 158 HB3 -0.08 0.09 0.05 -0.04 2.02 2.04 1ohfA1 PRO 158 HG2 0.14 -0.08 0.13 -0.04 2.03 2.18 1ohfA1 PRO 158 HG3 0.12 0.22 -0.16 -0.04 2.03 2.16 1ohfA1 PRO 158 HD2 0.30 0.07 0.11 -0.04 3.68 4.11 1ohfA1 PRO 158 HD3 0.13 0.34 0.13 -0.04 3.65 4.20 1ohfA1 MET 159 H 0.05 0.42 0.19 -0.55 8.47 8.58 1ohfA1 MET 159 HA 0.11 0.22 1.15 -0.75 4.52 5.25 1ohfA1 MET 159 HB2 0.02 0.21 0.03 -0.04 2.15 2.36 1ohfA1 MET 159 HB3 0.03 -0.21 0.11 -0.04 2.03 1.91 1ohfA1 MET 159 HG2 0.04 0.10 -0.19 -0.04 2.63 2.55 1ohfA1 MET 159 HG3 0.11 -0.07 -0.63 -0.04 2.56 1.92 1ohfA1 MET 159 HE3 -0.03 0.03 -0.18 -0.04 2.10 1.89 1ohfA1 PHE 160 H 0.11 0.36 0.21 -0.55 8.34 8.47 1ohfA1 PHE 160 HA -0.36 0.10 0.42 -0.75 4.62 4.03 1ohfA1 PHE 160 HB2 -0.64 0.03 0.04 -0.04 3.15 2.54 1ohfA1 PHE 160 HB3 -0.31 -0.05 0.13 -0.04 3.06 2.79 1ohfA1 PHE 160 HD2 -0.74 0.03 -0.09 -0.04 7.28 6.44 1ohfA1 PHE 160 HE2 -1.07 -0.01 -0.10 -0.04 7.38 6.16 1ohfA1 PHE 160 HZ -1.00 -0.05 -0.12 -0.04 7.32 6.11 1ohfA1 ARG 161 H 0.03 -0.02 0.04 -0.55 8.46 7.96 1ohfA1 ARG 161 HA -0.18 0.22 0.92 -0.75 4.34 4.55 1ohfA1 ARG 161 HB2 0.19 -0.05 0.10 -0.04 1.90 2.09 1ohfA1 ARG 161 HB3 0.39 -0.00 -0.08 -0.04 1.80 2.06 1ohfA1 ARG 161 HG2 0.10 -0.02 -0.27 -0.04 1.67 1.44 1ohfA1 ARG 161 HG3 -0.09 -0.03 -0.32 -0.04 1.67 1.19 1ohfA1 ARG 161 HD2 0.28 0.04 0.02 -0.04 3.22 3.52 1ohfA1 ARG 161 HD3 0.10 0.18 -0.03 -0.04 3.22 3.44 1ohfA1 THR 162 H 0.03 0.02 -0.05 -0.55 8.28 7.74 1ohfA1 THR 162 HA -0.05 0.04 1.03 -0.75 4.39 4.66 1ohfA1 THR 162 HB 0.15 0.04 -0.05 -0.04 4.32 4.42 1ohfA1 THR 162 HG23 0.03 -0.01 -0.07 -0.04 1.22 1.13 1ohfA1 ALA 163 H -0.15 0.39 0.28 -0.55 8.40 8.38 1ohfA1 ALA 163 HA 0.03 0.17 0.64 -0.75 4.34 4.43 1ohfA1 ALA 163 HB3 0.04 -0.02 -0.23 -0.04 1.41 1.15 1ohfA1 TYR 164 H -0.36 0.38 0.24 -0.55 8.29 7.99 1ohfA1 TYR 164 HA -0.27 0.12 0.45 -0.75 4.56 4.11 1ohfA1 TYR 164 HB2 0.01 0.01 -0.01 -0.04 3.06 3.02 1ohfA1 TYR 164 HB3 0.01 0.25 -0.02 -0.04 2.98 3.18 1ohfA1 TYR 164 HD2 0.07 0.07 -0.50 -0.04 7.15 6.75 1ohfA1 TYR 164 HE2 0.13 0.01 -0.20 -0.04 6.85 6.75 1ohfA1 PHE 165 H 0.20 0.59 0.39 -0.55 8.34 8.98 1ohfA1 PHE 165 HA 0.10 0.23 1.11 -0.75 4.62 5.32 1ohfA1 PHE 165 HB2 0.11 -0.05 0.15 -0.04 3.15 3.33 1ohfA1 PHE 165 HB3 0.08 0.01 0.00 -0.04 3.06 3.11 1ohfA1 PHE 165 HD2 0.10 0.02 -0.00 -0.04 7.28 7.36 1ohfA1 PHE 165 HE2 0.14 0.01 -0.09 -0.04 7.38 7.41 1ohfA1 PHE 165 HZ 0.24 0.03 -0.08 -0.04 7.32 7.48 1ohfA1 ALA 166 H 0.35 0.54 0.37 -0.55 8.40 9.12 1ohfA1 ALA 166 HA 0.39 0.36 1.14 -0.75 4.34 5.48 1ohfA1 ALA 166 HB3 0.46 -0.01 0.00 -0.04 1.41 1.82 1ohfA1 VAL 167 H 0.36 0.53 0.37 -0.55 8.24 8.95 1ohfA1 VAL 167 HA 0.45 0.39 1.21 -0.75 4.13 5.43 1ohfA1 VAL 167 HB 0.29 -0.06 0.18 -0.04 2.12 2.49 1ohfA1 VAL 167 HG13 0.46 -0.01 -0.07 -0.04 0.97 1.31 1ohfA1 VAL 167 HG23 0.08 0.00 -0.15 -0.04 0.95 0.84 1ohfA1 ALA 168 H 0.35 0.63 0.36 -0.55 8.40 9.20 1ohfA1 ALA 168 HA 0.18 0.34 1.24 -0.75 4.34 5.34 1ohfA1 ALA 168 HB3 -0.09 -0.01 0.02 -0.04 1.41 1.29 1ohfA1 ASN 169 H -0.02 0.55 0.37 -0.55 8.53 8.89 1ohfA1 ASN 169 HA -0.52 0.59 1.08 -0.75 4.76 5.15 1ohfA1 ASN 169 HB2 -2.35 0.10 -0.10 -0.04 2.88 0.49 1ohfA1 ASN 169 HB3 -0.64 -0.06 0.26 -0.04 2.79 2.31 1ohfA1 ASN 169 HD21 -1.03 -0.04 -0.12 -0.04 7.03 5.80 1ohfA1 ASN 169 HD22 -4.09 0.08 -0.19 -0.04 7.74 3.50 1ohfA1 VAL 170 H -0.13 0.57 0.28 -0.55 8.24 8.40 1ohfA1 VAL 170 HA -0.06 0.07 0.48 -0.75 4.13 3.86 1ohfA1 VAL 170 HB -0.15 0.00 0.17 -0.04 2.12 2.10 1ohfA1 VAL 170 HG13 -0.31 0.03 0.06 -0.04 0.97 0.71 1ohfA1 VAL 170 HG23 -0.04 0.05 0.06 -0.04 0.95 0.98 1ohfA1 ASP 171 H -0.22 -0.03 -0.41 -0.55 8.40 7.20 1ohfA1 ASP 171 HA -0.06 0.27 0.96 -0.75 4.63 5.05 1ohfA1 ASP 171 HB2 -0.17 -0.10 0.01 -0.04 2.71 2.42 1ohfA1 ASP 171 HB3 -0.08 0.03 0.09 -0.04 2.70 2.70 1ohfA1 ASN 172 H -0.09 0.35 0.04 -0.55 8.53 8.28 1ohfA1 ASN 172 HA -0.07 -0.05 0.32 -0.75 4.76 4.20 1ohfA1 ASN 172 HB2 0.01 0.11 -0.68 -0.04 2.88 2.28 1ohfA1 ASN 172 HB3 -0.02 0.23 0.01 -0.04 2.79 2.98 1ohfA1 ASN 172 HD21 -0.03 -0.05 0.02 -0.04 7.03 6.93 1ohfA1 ASN 172 HD22 -0.01 0.09 0.03 -0.04 7.74 7.81 1ohfA1 LYS 173 H -0.25 -0.04 -0.04 -0.55 8.42 7.54 1ohfA1 LYS 173 HA 0.01 0.25 0.80 -0.75 4.32 4.62 1ohfA1 LYS 173 HB2 0.02 -0.03 -0.12 -0.04 1.87 1.70 1ohfA1 LYS 173 HB3 0.14 -0.00 0.11 -0.04 1.79 2.00 1ohfA1 LYS 173 HG2 -0.02 0.12 -0.15 -0.04 1.46 1.37 1ohfA1 LYS 173 HG3 -0.16 -0.14 -0.21 -0.04 1.46 0.91 1ohfA1 LYS 173 HD2 0.12 -0.03 -0.07 -0.04 1.69 1.67 1ohfA1 LYS 173 HD3 0.09 0.03 -0.02 -0.04 1.68 1.74 1ohfA1 LYS 173 HE2 -0.02 0.07 -0.04 -0.04 2.99 2.96 1ohfA1 LYS 173 HE3 -0.13 -0.07 -0.05 -0.04 2.99 2.70 1ohfA1 GLU 174 H 0.16 0.17 0.15 -0.55 8.60 8.53 1ohfA1 GLU 174 HA 0.22 0.18 0.76 -0.75 4.29 4.69 1ohfA1 GLU 174 HB2 0.10 -0.02 0.04 -0.04 2.09 2.18 1ohfA1 GLU 174 HB3 0.09 0.05 0.04 -0.04 1.99 2.13 1ohfA1 GLU 174 HG2 0.06 0.04 -0.04 -0.04 2.34 2.36 1ohfA1 GLU 174 HG3 0.05 0.01 -0.04 -0.04 2.34 2.32 1ohfA1 ILE 175 H 0.17 0.23 0.08 -0.55 8.25 8.18 1ohfA1 ILE 175 HA -0.19 0.00 0.35 -0.75 4.18 3.59 1ohfA1 ILE 175 HB -0.30 0.10 -0.13 -0.04 1.89 1.52 1ohfA1 ILE 175 HG12 -0.03 0.06 0.10 -0.04 1.49 1.58 1ohfA1 ILE 175 HG13 -0.07 -0.07 -0.02 -0.04 1.21 1.01 1ohfA1 ILE 175 HG23 -1.17 -0.01 -0.10 -0.04 0.93 -0.39 1ohfA1 ILE 175 HD13 -0.13 0.01 -0.06 -0.04 0.88 0.66 1ohfA1 SER 176 H -0.15 -0.01 0.18 -0.55 8.46 7.93 1ohfA1 SER 176 HA -0.00 0.24 0.65 -0.75 4.49 4.63 1ohfA1 SER 176 HB2 0.01 -0.02 0.18 -0.04 3.95 4.08 1ohfA1 SER 176 HB3 0.04 0.16 0.09 -0.04 3.93 4.18 1ohfA1 LEU 177 H -0.01 0.21 0.14 -0.55 8.37 8.16 1ohfA1 LEU 177 HA -0.02 0.18 0.39 -0.75 4.35 4.14 1ohfA1 LEU 177 HB2 0.00 0.06 0.11 -0.04 1.64 1.77 1ohfA1 LEU 177 HB3 0.00 -0.05 0.13 -0.04 1.64 1.68 1ohfA1 LEU 177 HG 0.02 -0.01 -0.19 -0.04 1.64 1.41 1ohfA1 LEU 177 HD13 0.02 0.01 0.01 -0.04 0.93 0.93 1ohfA1 LEU 177 HD23 0.02 0.01 0.00 -0.04 0.89 0.88 1ohfA1 ASP 178 H -0.01 0.06 -0.10 -0.55 8.40 7.81 1ohfA1 ASP 178 HA 0.01 0.17 0.38 -0.75 4.63 4.43 1ohfA1 ASP 178 HB2 -0.01 -0.10 0.10 -0.04 2.71 2.66 1ohfA1 ASP 178 HB3 -0.00 0.06 -0.03 -0.04 2.70 2.69 1ohfA1 VAL 179 H -0.11 0.02 -0.14 -0.55 8.24 7.46 1ohfA1 VAL 179 HA -0.14 0.06 0.39 -0.75 4.13 3.68 1ohfA1 VAL 179 HB -0.57 -0.02 0.07 -0.04 2.12 1.56 1ohfA1 VAL 179 HG13 -1.43 0.03 -0.06 -0.04 0.97 -0.53 1ohfA1 VAL 179 HG23 -0.18 -0.01 0.07 -0.04 0.95 0.80 1ohfA1 THR 180 H -0.14 0.38 -0.48 -0.55 8.28 7.49 1ohfA1 THR 180 HA -0.18 0.04 0.33 -0.75 4.39 3.82 1ohfA1 THR 180 HB -0.06 0.13 0.11 -0.04 4.32 4.46 1ohfA1 THR 180 HG23 -0.08 0.00 -0.19 -0.04 1.22 0.91 1ohfA1 ASN 181 H 0.01 0.57 -0.07 -0.55 8.53 8.49 1ohfA1 ASN 181 HA 0.15 0.02 0.40 -0.75 4.76 4.58 1ohfA1 ASN 181 HB2 0.08 0.07 0.16 -0.04 2.88 3.15 1ohfA1 ASN 181 HB3 0.20 -0.04 0.02 -0.04 2.79 2.93 1ohfA1 ASN 181 HD21 0.06 0.03 -0.13 -0.04 7.03 6.95 1ohfA1 ASN 181 HD22 0.05 -0.12 -0.15 -0.04 7.74 7.48 1ohfA1 ASP 182 H 0.05 0.48 -0.23 -0.55 8.40 8.16 1ohfA1 ASP 182 HA 0.16 0.03 0.42 -0.75 4.63 4.49 1ohfA1 ASP 182 HB2 0.11 0.02 0.16 -0.04 2.71 2.96 1ohfA1 ASP 182 HB3 0.21 0.22 0.07 -0.04 2.70 3.16 1ohfA1 LEU 183 H -0.01 0.35 -0.40 -0.55 8.37 7.75 1ohfA1 LEU 183 HA -0.56 0.04 0.39 -0.75 4.35 3.46 1ohfA1 LEU 183 HB2 -0.38 0.06 0.09 -0.04 1.64 1.37 1ohfA1 LEU 183 HB3 -0.33 0.10 0.05 -0.04 1.64 1.42 1ohfA1 LEU 183 HG -1.44 -0.04 -0.06 -0.04 1.64 0.06 1ohfA1 LEU 183 HD13 -0.35 -0.01 -0.09 -0.04 0.93 0.44 1ohfA1 LEU 183 HD23 -0.58 -0.01 -0.08 -0.04 0.89 0.18 1ohfA1 ILE 184 H -0.13 0.49 -0.08 -0.55 8.25 7.98 1ohfA1 ILE 184 HA -0.19 0.01 0.34 -0.75 4.18 3.59 1ohfA1 ILE 184 HB -0.41 0.04 0.10 -0.04 1.89 1.58 1ohfA1 ILE 184 HG12 -0.29 -0.02 -0.12 -0.04 1.49 1.02 1ohfA1 ILE 184 HG13 -0.22 0.27 0.00 -0.04 1.21 1.22 1ohfA1 ILE 184 HG23 -1.01 -0.03 -0.20 -0.04 0.93 -0.35 1ohfA1 ILE 184 HD13 -0.33 -0.02 -0.28 -0.04 0.88 0.21 1ohfA1 VAL 185 H 0.12 0.59 -0.12 -0.55 8.24 8.28 1ohfA1 VAL 185 HA 0.18 0.02 0.24 -0.75 4.13 3.81 1ohfA1 VAL 185 HB 0.20 0.08 0.07 -0.04 2.12 2.43 1ohfA1 VAL 185 HG13 0.14 0.01 -0.13 -0.04 0.97 0.95 1ohfA1 VAL 185 HG23 0.32 0.04 0.01 -0.04 0.95 1.28 1ohfA1 TRP 186 H 0.28 0.37 -0.42 -0.55 7.97 7.66 1ohfA1 TRP 186 HA 0.05 0.00 0.31 -0.75 4.62 4.23 1ohfA1 TRP 186 HB2 0.10 0.23 0.19 -0.04 3.23 3.71 1ohfA1 TRP 186 HB3 -0.10 0.10 0.13 -0.04 3.23 3.32 1ohfA1 TRP 186 HD1 0.16 0.05 0.05 -0.04 7.22 7.43 1ohfA1 TRP 186 HE1 0.19 -0.07 -0.04 -0.04 10.20 10.24 1ohfA1 TRP 186 HE3 -0.12 0.07 -0.26 -0.04 7.59 7.24 1ohfA1 TRP 186 HZ2 -0.17 0.00 -0.11 -0.04 7.44 7.13 1ohfA1 TRP 186 HZ3 -0.04 -0.03 -0.12 -0.04 7.13 6.90 1ohfA1 TRP 186 HH2 -0.22 0.03 -0.11 -0.04 7.19 6.85 1ohfA1 LEU 187 H 0.18 0.53 -0.13 -0.55 8.37 8.40 1ohfA1 LEU 187 HA 0.02 -0.00 0.48 -0.75 4.35 4.09 1ohfA1 LEU 187 HB2 0.03 0.08 0.15 -0.04 1.64 1.86 1ohfA1 LEU 187 HB3 0.16 -0.03 -0.01 -0.04 1.64 1.72 1ohfA1 LEU 187 HG 0.06 0.11 0.01 -0.04 1.64 1.78 1ohfA1 LEU 187 HD13 -0.74 -0.02 -0.09 -0.04 0.93 0.05 1ohfA1 LEU 187 HD23 0.13 -0.02 -0.05 -0.04 0.89 0.90 1ohfA1 ASN 188 H 0.03 0.74 0.01 -0.55 8.53 8.77 1ohfA1 ASN 188 HA -0.07 -0.01 0.44 -0.75 4.76 4.37 1ohfA1 ASN 188 HB2 0.03 0.09 -0.00 -0.04 2.88 2.96 1ohfA1 ASN 188 HB3 -0.01 -0.01 0.01 -0.04 2.79 2.74 1ohfA1 ASN 188 HD21 -0.18 0.46 0.10 -0.04 7.03 7.37 1ohfA1 ASN 188 HD22 0.04 -0.03 -0.07 -0.04 7.74 7.63 1ohfA1 ASN 189 H -0.06 0.32 -0.55 -0.55 8.53 7.70 1ohfA1 ASN 189 HA -0.05 0.23 0.91 -0.75 4.76 5.10 1ohfA1 ASN 189 HB2 -0.02 0.13 0.01 -0.04 2.88 2.96 1ohfA1 ASN 189 HB3 -0.01 -0.08 0.11 -0.04 2.79 2.77 1ohfA1 ASN 189 HD21 0.09 0.14 -0.02 -0.04 7.03 7.20 1ohfA1 ASN 189 HD22 0.07 0.08 -0.01 -0.04 7.74 7.85 1ohfA1 LEU 190 H -0.19 0.27 -0.19 -0.55 8.37 7.71 1ohfA1 LEU 190 HA -0.38 0.05 0.35 -0.75 4.35 3.61 1ohfA1 LEU 190 HB2 -0.16 0.02 0.07 -0.04 1.64 1.53 1ohfA1 LEU 190 HB3 -0.11 -0.17 -0.18 -0.04 1.64 1.15 1ohfA1 LEU 190 HG -0.75 0.24 0.06 -0.04 1.64 1.14 1ohfA1 LEU 190 HD13 -0.07 -0.03 -0.05 -0.04 0.93 0.73 1ohfA1 LEU 190 HD23 -1.01 -0.02 -0.08 -0.04 0.89 -0.26 1ohfA1 ALA 191 H -0.15 0.17 0.18 -0.55 8.40 8.06 1ohfA1 ALA 191 HA -0.01 0.11 0.43 -0.75 4.34 4.12 1ohfA1 ALA 191 HB3 -0.03 0.01 0.06 -0.04 1.41 1.41 1ohfA1 SER 192 H -0.05 0.10 -0.19 -0.55 8.46 7.77 1ohfA1 SER 192 HA 0.09 0.24 0.69 -0.75 4.49 4.75 1ohfA1 SER 192 HB2 -0.01 0.16 -0.19 -0.04 3.95 3.86 1ohfA1 SER 192 HB3 -0.02 -0.01 0.08 -0.04 3.93 3.94 1ohfA1 TRP 193 H 0.39 0.40 -0.11 -0.55 7.97 8.10 1ohfA1 TRP 193 HA -0.12 0.04 0.28 -0.75 4.62 4.06 1ohfA1 TRP 193 HB2 -0.02 0.01 -0.01 -0.04 3.23 3.17 1ohfA1 TRP 193 HB3 -0.06 0.14 -0.09 -0.04 3.23 3.18 1ohfA1 TRP 193 HD1 -0.00 0.07 0.06 -0.04 7.22 7.31 1ohfA1 TRP 193 HE1 0.03 0.09 0.07 -0.04 10.20 10.35 1ohfA1 TRP 193 HE3 0.06 -0.00 -0.13 -0.04 7.59 7.47 1ohfA1 TRP 193 HZ2 0.10 0.18 -0.01 -0.04 7.44 7.67 1ohfA1 TRP 193 HZ3 -0.01 -0.02 -0.18 -0.04 7.13 6.88 1ohfA1 TRP 193 HH2 0.17 -0.05 -0.18 -0.04 7.19 7.09 1ohfA1 ARG 194 H -0.36 0.14 -0.30 -0.55 8.46 7.39 1ohfA1 ARG 194 HA -0.68 0.08 0.33 -0.75 4.34 3.32 1ohfA1 ARG 194 HB2 -0.23 0.00 0.00 -0.04 1.90 1.63 1ohfA1 ARG 194 HB3 -0.27 0.05 -0.05 -0.04 1.80 1.49 1ohfA1 ARG 194 HG2 -1.08 -0.07 -0.00 -0.04 1.67 0.48 1ohfA1 ARG 194 HG3 -0.24 0.05 0.01 -0.04 1.67 1.44 1ohfA1 ARG 194 HD2 -0.39 0.03 -0.04 -0.04 3.22 2.77 1ohfA1 ARG 194 HD3 -0.69 -0.03 -0.04 -0.04 3.22 2.42 1ohfA1 ASP 195 H -0.11 0.27 -0.27 -0.55 8.40 7.75 1ohfA1 ASP 195 HA -0.05 0.07 0.43 -0.75 4.63 4.32 1ohfA1 ASP 195 HB2 -0.03 0.12 0.08 -0.04 2.71 2.84 1ohfA1 ASP 195 HB3 0.01 0.01 -0.08 -0.04 2.70 2.60 1ohfA1 VAL 196 H -0.08 0.25 -0.14 -0.55 8.24 7.72 1ohfA1 VAL 196 HA -0.14 0.08 0.34 -0.75 4.13 3.66 1ohfA1 VAL 196 HB -0.07 0.05 0.06 -0.04 2.12 2.13 1ohfA1 VAL 196 HG13 -0.50 0.00 -0.09 -0.04 0.97 0.34 1ohfA1 VAL 196 HG23 -0.29 0.02 -0.06 -0.04 0.95 0.58 1ohfA1 VAL 197 H -0.10 0.41 -0.31 -0.55 8.24 7.69 1ohfA1 VAL 197 HA -0.07 0.13 0.47 -0.75 4.13 3.90 1ohfA1 VAL 197 HB -0.29 0.04 0.10 -0.04 2.12 1.93 1ohfA1 VAL 197 HG13 -0.51 -0.01 -0.21 -0.04 0.97 0.20 1ohfA1 VAL 197 HG23 -0.10 0.01 -0.08 -0.04 0.95 0.74 1ohfA1 ASP 198 H -0.07 0.62 -0.04 -0.55 8.40 8.37 1ohfA1 ASP 198 HA 0.00 -0.04 0.27 -0.75 4.63 4.11 1ohfA1 ASP 198 HB2 -0.02 0.04 0.12 -0.04 2.71 2.80 1ohfA1 ASP 198 HB3 -0.00 -0.10 0.07 -0.04 2.70 2.63 1ohfA1 SER 199 H 0.06 0.40 -0.75 -0.55 8.46 7.62 1ohfA1 SER 199 HA 0.02 0.03 0.83 -0.75 4.49 4.62 1ohfA1 SER 199 HB2 0.07 -0.06 0.03 -0.04 3.95 3.95 1ohfA1 SER 199 HB3 0.08 -0.08 -0.02 -0.04 3.93 3.86 1ohfA1 GLY 200 H -0.02 0.10 0.01 -0.55 8.43 7.97 1ohfA1 GLY 200 HA2 -0.10 0.16 0.32 -0.51 4.01 3.87 1ohfA1 GLY 200 HA3 -0.10 -0.10 0.39 -0.51 4.01 3.70 1ohfA1 GLN 201 H 0.09 0.89 -0.60 -0.55 8.47 8.31 1ohfA1 GLN 201 HA -0.07 -0.03 0.50 -0.75 4.36 4.01 1ohfA1 GLN 201 HB2 -0.09 0.11 0.10 -0.04 2.15 2.23 1ohfA1 GLN 201 HB3 -0.27 0.07 0.08 -0.04 2.02 1.85 1ohfA1 GLN 201 HG2 0.00 -0.16 -0.08 -0.04 2.40 2.12 1ohfA1 GLN 201 HG3 -0.10 0.26 0.21 -0.04 2.39 2.71 1ohfA1 GLN 201 HE21 -0.03 -0.03 -0.05 -0.04 6.97 6.82 1ohfA1 GLN 201 HE22 -0.04 -0.07 -0.34 -0.04 7.69 7.20 1ohfA1 TRP 202 H 0.15 0.09 0.23 -0.55 7.97 7.89 1ohfA1 TRP 202 HA 0.20 0.22 0.74 -0.75 4.62 5.03 1ohfA1 TRP 202 HB2 -0.11 -0.02 0.19 -0.04 3.23 3.25 1ohfA1 TRP 202 HB3 0.07 -0.05 -0.01 -0.04 3.23 3.20 1ohfA1 TRP 202 HD1 -0.19 0.08 0.05 -0.04 7.22 7.12 1ohfA1 TRP 202 HE1 -0.13 0.25 -0.07 -0.04 10.20 10.21 1ohfA1 TRP 202 HE3 0.25 0.16 -0.26 -0.04 7.59 7.70 1ohfA1 TRP 202 HZ2 0.21 0.01 -0.16 -0.04 7.44 7.47 1ohfA1 TRP 202 HZ3 0.25 0.12 -0.36 -0.04 7.13 7.11 1ohfA1 TRP 202 HH2 0.28 -0.09 -0.21 -0.04 7.19 7.13 1ohfA1 PHE 203 H 0.67 0.52 0.38 -0.55 8.34 9.36 1ohfA1 PHE 203 HA 0.28 0.32 1.03 -0.75 4.62 5.50 1ohfA1 PHE 203 HB2 0.10 -0.07 0.05 -0.04 3.15 3.19 1ohfA1 PHE 203 HB3 0.28 0.00 -0.05 -0.04 3.06 3.26 1ohfA1 PHE 203 HD2 0.31 0.01 -0.23 -0.04 7.28 7.33 1ohfA1 PHE 203 HE2 0.16 0.13 -0.16 -0.04 7.38 7.48 1ohfA1 PHE 203 HZ 0.12 -0.01 0.02 -0.04 7.32 7.41 1ohfA1 THR 204 H 0.15 0.30 0.26 -0.55 8.28 8.45 1ohfA1 THR 204 HA -0.37 0.28 1.08 -0.75 4.39 4.62 1ohfA1 THR 204 HB -0.11 0.00 0.17 -0.04 4.32 4.35 1ohfA1 THR 204 HG23 -0.44 0.01 0.08 -0.04 1.22 0.83 1ohfA1 PHE 205 H -0.90 0.15 0.17 -0.55 8.34 7.20 1ohfA1 PHE 205 HA -0.13 0.21 0.87 -0.75 4.62 4.81 1ohfA1 PHE 205 HB2 -0.42 0.06 0.06 -0.04 3.15 2.81 1ohfA1 PHE 205 HB3 -1.51 0.02 -0.16 -0.04 3.06 1.37 1ohfA1 PHE 205 HD2 -0.26 0.04 -0.37 -0.04 7.28 6.65 1ohfA1 PHE 205 HE2 -0.11 0.08 -0.28 -0.04 7.38 7.03 1ohfA1 PHE 205 HZ -0.13 -0.05 -0.12 -0.04 7.32 6.97 1ohfA1 SER 206 H -0.53 0.18 0.07 -0.55 8.46 7.62 1ohfA1 SER 206 HA -0.04 0.27 1.03 -0.75 4.49 4.99 1ohfA1 SER 206 HB2 -0.53 0.05 -0.09 -0.04 3.95 3.33 1ohfA1 SER 206 HB3 -0.35 0.19 0.10 -0.04 3.93 3.83 1ohfA1 ASP 207 H -0.02 0.08 0.15 -0.55 8.40 8.06 1ohfA1 ASP 207 HA -0.00 0.14 0.41 -0.75 4.63 4.42 1ohfA1 ASP 207 HB2 0.01 -0.10 0.05 -0.04 2.71 2.62 1ohfA1 ASP 207 HB3 0.01 0.05 0.05 -0.04 2.70 2.77 1ohfA1 ASP 208 H -0.01 -0.07 -0.07 -0.55 8.40 7.70 1ohfA1 ASP 208 HA 0.01 0.15 0.48 -0.75 4.63 4.51 1ohfA1 ASP 208 HB2 0.13 -0.03 0.12 -0.04 2.71 2.89 1ohfA1 ASP 208 HB3 0.35 -0.03 0.11 -0.04 2.70 3.09 1ohfA1 PRO 209 HA -0.23 0.21 0.50 -0.51 4.44 4.41 1ohfA1 PRO 209 HB2 -0.06 -0.03 0.01 -0.04 2.28 2.16 1ohfA1 PRO 209 HB3 -0.07 0.08 0.14 -0.04 2.02 2.13 1ohfA1 PRO 209 HG2 -0.03 -0.01 0.10 -0.04 2.03 2.05 1ohfA1 PRO 209 HG3 -0.04 0.21 0.14 -0.04 2.03 2.29 1ohfA1 PRO 209 HD2 -0.04 0.00 0.20 -0.04 3.68 3.80 1ohfA1 PRO 209 HD3 -0.02 0.17 0.38 -0.04 3.65 4.14 1ohfA1 THR 210 H -0.14 -0.01 -0.38 -0.55 8.28 7.20 1ohfA1 THR 210 HA -0.08 0.23 0.69 -0.75 4.39 4.48 1ohfA1 THR 210 HB -0.28 -0.21 0.14 -0.04 4.32 3.93 1ohfA1 THR 210 HG23 -0.10 0.03 -0.04 -0.04 1.22 1.07 1ohfA1 TRP 211 H -0.28 0.26 -0.28 -0.55 7.97 7.13 1ohfA1 TRP 211 HA -0.10 0.36 1.14 -0.75 4.62 5.26 1ohfA1 TRP 211 HB2 -0.68 0.01 0.12 -0.04 3.23 2.64 1ohfA1 TRP 211 HB3 -0.57 0.07 -0.02 -0.04 3.23 2.67 1ohfA1 TRP 211 HD1 -0.17 -0.06 -0.03 -0.04 7.22 6.92 1ohfA1 TRP 211 HE1 -0.03 -0.02 -0.07 -0.04 10.20 10.04 1ohfA1 TRP 211 HE3 0.18 0.17 -0.09 -0.04 7.59 7.81 1ohfA1 TRP 211 HZ2 0.02 0.10 -0.56 -0.04 7.44 6.96 1ohfA1 TRP 211 HZ3 0.11 0.09 -0.26 -0.04 7.13 7.03 1ohfA1 TRP 211 HH2 0.04 0.00 -0.37 -0.04 7.19 6.82 1ohfA1 PHE 212 H 0.41 0.60 0.44 -0.55 8.34 9.24 1ohfA1 PHE 212 HA 0.15 0.32 1.04 -0.75 4.62 5.37 1ohfA1 PHE 212 HB2 -0.37 -0.10 0.03 -0.04 3.15 2.66 1ohfA1 PHE 212 HB3 0.27 0.06 0.04 -0.04 3.06 3.38 1ohfA1 PHE 212 HD2 -0.10 0.04 -0.34 -0.04 7.28 6.84 1ohfA1 PHE 212 HE2 -0.15 -0.05 -0.10 -0.04 7.38 7.04 1ohfA1 PHE 212 HZ -0.14 0.00 -0.02 -0.04 7.32 7.13 1ohfA1 VAL 213 H 0.48 0.59 0.45 -0.55 8.24 9.21 1ohfA1 VAL 213 HA 0.47 0.37 1.22 -0.75 4.13 5.43 1ohfA1 VAL 213 HB -0.04 -0.04 0.06 -0.04 2.12 2.06 1ohfA1 VAL 213 HG13 -0.42 -0.01 -0.06 -0.04 0.97 0.43 1ohfA1 VAL 213 HG23 -0.71 -0.00 -0.04 -0.04 0.95 0.16 1ohfA1 ARG 214 H 0.29 0.28 0.29 -0.55 8.46 8.77 1ohfA1 ARG 214 HA 0.16 0.19 0.61 -0.75 4.34 4.54 1ohfA1 ARG 214 HB2 -0.48 0.09 -0.12 -0.04 1.90 1.35 1ohfA1 ARG 214 HB3 -0.38 -0.13 0.01 -0.04 1.80 1.25 1ohfA1 ARG 214 HG2 -0.27 -0.05 -0.29 -0.04 1.67 1.01 1ohfA1 ARG 214 HG3 -0.25 0.32 -0.05 -0.04 1.67 1.65 1ohfA1 ARG 214 HD2 -0.82 -0.15 -0.12 -0.04 3.22 2.09 1ohfA1 ARG 214 HD3 -0.48 -0.05 -0.12 -0.04 3.22 2.53 1ohfA1 ILE 215 H 0.09 0.30 0.11 -0.55 8.25 8.20 1ohfA1 ILE 215 HA 0.15 0.19 1.06 -0.75 4.18 4.83 1ohfA1 ILE 215 HB 0.17 0.02 0.08 -0.04 1.89 2.12 1ohfA1 ILE 215 HG12 0.67 0.03 -0.05 -0.04 1.49 2.10 1ohfA1 ILE 215 HG13 0.36 -0.08 -0.14 -0.04 1.21 1.31 1ohfA1 ILE 215 HG23 0.24 -0.01 -0.18 -0.04 0.93 0.94 1ohfA1 ILE 215 HD13 0.42 -0.00 -0.06 -0.04 0.88 1.20 1ohfA1 ARG 216 H -0.40 0.56 0.33 -0.55 8.46 8.40 1ohfA1 ARG 216 HA -0.58 0.19 0.83 -0.75 4.34 4.02 1ohfA1 ARG 216 HB2 -1.13 -0.08 0.02 -0.04 1.90 0.67 1ohfA1 ARG 216 HB3 -0.98 0.01 0.02 -0.04 1.80 0.81 1ohfA1 ARG 216 HG2 -0.51 -0.04 -0.39 -0.04 1.67 0.70 1ohfA1 ARG 216 HG3 -1.04 -0.01 -0.15 -0.04 1.67 0.43 1ohfA1 ARG 216 HD2 -0.27 0.01 -0.17 -0.04 3.22 2.75 1ohfA1 ARG 216 HD3 -0.55 -0.07 -0.11 -0.04 3.22 2.45 1ohfA1 VAL 217 H -0.43 0.23 0.16 -0.55 8.24 7.65 1ohfA1 VAL 217 HA -0.23 -0.07 1.04 -0.75 4.13 4.12 1ohfA1 VAL 217 HB -0.67 0.05 -0.19 -0.04 2.12 1.26 1ohfA1 VAL 217 HG13 -1.23 -0.01 -0.24 -0.04 0.97 -0.55 1ohfA1 VAL 217 HG23 -0.53 0.07 -0.10 -0.04 0.95 0.36 1ohfA1 LEU 218 H -0.17 0.87 0.25 -0.55 8.37 8.78 1ohfA1 LEU 218 HA -0.08 0.11 0.77 -0.75 4.35 4.40 1ohfA1 LEU 218 HB2 -0.13 0.10 0.14 -0.04 1.64 1.71 1ohfA1 LEU 218 HB3 -0.06 -0.06 -0.00 -0.04 1.64 1.47 1ohfA1 LEU 218 HG -0.06 -0.10 -0.50 -0.04 1.64 0.94 1ohfA1 LEU 218 HD13 -0.07 0.04 -0.27 -0.04 0.93 0.59 1ohfA1 LEU 218 HD23 0.02 0.01 -0.22 -0.04 0.89 0.65 1ohfA1 HIS 219 H -0.19 0.26 0.01 -0.55 8.41 7.95 1ohfA1 HIS 219 HA 0.16 -0.02 0.28 -0.75 4.63 4.29 1ohfA1 HIS 219 HB2 0.03 0.04 0.11 -0.04 3.26 3.41 1ohfA1 HIS 219 HB3 0.06 0.02 -0.01 -0.04 3.20 3.23 1ohfA1 HIS 219 HD2 0.05 0.02 0.07 -0.04 6.97 7.07 1ohfA1 HIS 219 HE1 -0.01 0.06 -0.06 -0.04 7.75 7.69 1ohfA1 PRO 220 HA 0.10 0.07 0.37 -0.51 4.44 4.46 1ohfA1 PRO 220 HB2 0.06 0.03 -0.03 -0.04 2.28 2.29 1ohfA1 PRO 220 HB3 0.05 0.03 0.03 -0.04 2.02 2.10 1ohfA1 PRO 220 HG2 0.04 -0.00 0.05 -0.04 2.03 2.07 1ohfA1 PRO 220 HG3 0.05 0.06 0.06 -0.04 2.03 2.16 1ohfA1 PRO 220 HD2 0.03 0.06 -0.24 -0.04 3.68 3.49 1ohfA1 PRO 220 HD3 0.11 0.08 0.07 -0.04 3.65 3.87 1ohfA1 THR 221 H -0.06 0.29 -0.25 -0.55 8.28 7.72 1ohfA1 THR 221 HA -0.01 0.15 0.85 -0.75 4.39 4.63 1ohfA1 THR 221 HB -0.81 -0.05 -0.05 -0.04 4.32 3.37 1ohfA1 THR 221 HG23 -0.84 -0.03 -0.12 -0.04 1.22 0.18 1ohfA1 TYR 222 H 0.05 0.48 0.11 -0.55 8.29 8.38 1ohfA1 TYR 222 HA -0.03 0.06 0.42 -0.75 4.56 4.25 1ohfA1 TYR 222 HB2 -0.11 0.06 -0.02 -0.04 3.06 2.95 1ohfA1 TYR 222 HB3 -0.14 -0.10 -0.19 -0.04 2.98 2.50 1ohfA1 TYR 222 HD2 -0.02 -0.02 -0.17 -0.04 7.15 6.89 1ohfA1 TYR 222 HE2 -0.79 -0.01 -0.13 -0.04 6.85 5.88 1ohfA1 ASP 223 H 0.14 0.58 -0.04 -0.55 8.40 8.53 1ohfA1 ASP 223 HA -0.09 -0.02 0.22 -0.75 4.63 3.99 1ohfA1 ASP 223 HB2 0.10 0.15 -0.04 -0.04 2.71 2.88 1ohfA1 ASP 223 HB3 0.05 -0.06 -0.00 -0.04 2.70 2.64 1ohfA1 LEU 224 H -0.02 0.22 -0.90 -0.55 8.37 7.13 1ohfA1 LEU 224 HA -0.03 0.07 0.68 -0.75 4.35 4.31 1ohfA1 LEU 224 HB2 0.01 0.14 0.00 -0.04 1.64 1.76 1ohfA1 LEU 224 HB3 -0.03 -0.01 -0.12 -0.04 1.64 1.44 1ohfA1 LEU 224 HG 0.06 -0.05 -0.23 -0.04 1.64 1.38 1ohfA1 LEU 224 HD13 0.16 -0.00 -0.01 -0.04 0.93 1.04 1ohfA1 LEU 224 HD23 -0.05 -0.02 -0.03 -0.04 0.89 0.74 1ohfA1 PRO 225 HA -0.09 -0.01 0.32 -0.51 4.44 4.15 1ohfA1 PRO 225 HB2 -0.03 -0.05 -0.10 -0.04 2.28 2.05 1ohfA1 PRO 225 HB3 -0.05 0.06 -0.04 -0.04 2.02 1.95 1ohfA1 PRO 225 HG2 -0.04 -0.06 0.07 -0.04 2.03 1.96 1ohfA1 PRO 225 HG3 -0.06 0.08 0.08 -0.04 2.03 2.09 1ohfA1 PRO 225 HD2 -0.04 0.01 0.12 -0.04 3.68 3.73 1ohfA1 PRO 225 HD3 -0.04 0.23 0.27 -0.04 3.65 4.07 1ohfA1 ASP 226 H -0.04 0.07 0.11 -0.55 8.40 7.99 1ohfA1 ASP 226 HA 0.04 0.18 0.50 -0.75 4.63 4.60 1ohfA1 ASP 226 HB2 0.05 0.08 0.16 -0.04 2.71 2.96 1ohfA1 ASP 226 HB3 0.03 -0.11 0.15 -0.04 2.70 2.72 1ohfA1 PRO 227 HA 0.04 0.21 0.31 -0.51 4.44 4.48 1ohfA1 PRO 227 HB2 0.15 -0.05 0.03 -0.04 2.28 2.37 1ohfA1 PRO 227 HB3 0.07 0.04 0.07 -0.04 2.02 2.16 1ohfA1 PRO 227 HG2 -0.01 -0.07 0.09 -0.04 2.03 2.01 1ohfA1 PRO 227 HG3 0.01 0.09 0.11 -0.04 2.03 2.20 1ohfA1 PRO 227 HD2 0.07 0.02 0.20 -0.04 3.68 3.93 1ohfA1 PRO 227 HD3 0.04 0.27 0.28 -0.04 3.65 4.20 1ohfA1 THR 228 H 0.09 0.01 -0.44 -0.55 8.28 7.39 1ohfA1 THR 228 HA 0.06 0.09 0.42 -0.75 4.39 4.20 1ohfA1 THR 228 HB 0.05 -0.03 0.01 -0.04 4.32 4.31 1ohfA1 THR 228 HG23 -0.04 0.00 -0.09 -0.04 1.22 1.05 1ohfA1 GLU 229 H 0.01 0.29 -0.13 -0.55 8.60 8.22 1ohfA1 GLU 229 HA -0.03 0.19 0.95 -0.75 4.29 4.65 1ohfA1 GLU 229 HB2 -0.03 -0.03 0.10 -0.04 2.09 2.09 1ohfA1 GLU 229 HB3 -0.05 -0.00 0.20 -0.04 1.99 2.11 1ohfA1 GLU 229 HG2 -0.06 -0.21 0.12 -0.04 2.34 2.15 1ohfA1 GLU 229 HG3 -0.05 0.06 -0.05 -0.04 2.34 2.25 1ohfA1 GLY 230 H 0.00 0.43 -0.31 -0.55 8.43 8.01 1ohfA1 GLY 230 HA2 -0.02 0.10 0.70 -0.51 4.01 4.28 1ohfA1 GLY 230 HA3 -0.02 -0.03 0.21 -0.51 4.01 3.66 1ohfA1 LEU 231 H -0.02 0.06 0.17 -0.55 8.37 8.03 1ohfA1 LEU 231 HA -0.00 0.24 0.86 -0.75 4.35 4.69 1ohfA1 LEU 231 HB2 -0.01 -0.04 0.07 -0.04 1.64 1.62 1ohfA1 LEU 231 HB3 -0.01 -0.03 0.09 -0.04 1.64 1.65 1ohfA1 LEU 231 HG -0.01 -0.01 -0.14 -0.04 1.64 1.44 1ohfA1 LEU 231 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 1ohfA1 LEU 231 HD23 -0.00 0.05 -0.00 -0.04 0.89 0.89 1ohfA1 LEU 232 H -0.02 -0.08 0.05 -0.55 8.37 7.77 1ohfA1 LEU 232 HA -0.04 0.20 0.72 -0.75 4.35 4.48 1ohfA1 LEU 232 HB2 -0.04 -0.04 0.08 -0.04 1.64 1.61 1ohfA1 LEU 232 HB3 -0.07 0.07 0.01 -0.04 1.64 1.62 1ohfA1 LEU 232 HG -0.03 -0.11 0.01 -0.04 1.64 1.47 1ohfA1 LEU 232 HD13 -0.03 0.00 0.03 -0.04 0.93 0.89 1ohfA1 LEU 232 HD23 -0.05 0.02 0.01 -0.04 0.89 0.83 1ohfA1 ARG 233 H -0.08 0.57 0.45 -0.55 8.46 8.85 1ohfA1 ARG 233 HA -0.03 0.12 0.67 -0.75 4.34 4.35 1ohfA1 ARG 233 HB2 -0.02 0.21 -0.06 -0.04 1.90 1.99 1ohfA1 ARG 233 HB3 -0.01 -0.13 -0.22 -0.04 1.80 1.39 1ohfA1 ARG 233 HG2 0.01 -0.08 -0.10 -0.04 1.67 1.45 1ohfA1 ARG 233 HG3 -0.01 -0.09 -0.01 -0.04 1.67 1.52 1ohfA1 ARG 233 HD2 0.00 0.10 0.09 -0.04 3.22 3.37 1ohfA1 ARG 233 HD3 -0.00 0.04 -0.67 -0.04 3.22 2.55 1ohfA1 THR 234 H -0.01 0.14 0.06 -0.55 8.28 7.93 1ohfA1 THR 234 HA -0.34 0.13 0.86 -0.75 4.39 4.28 1ohfA1 THR 234 HB 0.42 -0.02 -0.01 -0.04 4.32 4.68 1ohfA1 THR 234 HG23 0.09 0.04 -0.06 -0.04 1.22 1.24 1ohfA1 VAL 235 H 0.08 0.29 0.15 -0.55 8.24 8.21 1ohfA1 VAL 235 HA 0.17 0.06 0.64 -0.75 4.13 4.24 1ohfA1 VAL 235 HB 0.20 0.14 -0.10 -0.04 2.12 2.33 1ohfA1 VAL 235 HG13 0.58 -0.03 -0.44 -0.04 0.97 1.03 1ohfA1 VAL 235 HG23 0.10 -0.02 -0.33 -0.04 0.95 0.66 1ohfA1 SER 236 H 0.07 0.53 0.23 -0.55 8.46 8.75 1ohfA1 SER 236 HA -0.01 0.09 0.64 -0.75 4.49 4.45 1ohfA1 SER 236 HB2 -0.00 0.02 0.03 -0.04 3.95 3.96 1ohfA1 SER 236 HB3 0.02 -0.03 0.05 -0.04 3.93 3.94 1ohfA1 ASP 237 H 0.02 0.17 0.21 -0.55 8.40 8.25 1ohfA1 ASP 237 HA -0.05 0.26 0.75 -0.75 4.63 4.84 1ohfA1 ASP 237 HB2 -0.03 -0.06 0.06 -0.04 2.71 2.63 1ohfA1 ASP 237 HB3 -0.07 0.02 -0.07 -0.04 2.70 2.54 1ohfA1 TYR 238 H -0.25 0.68 0.33 -0.55 8.29 8.51 1ohfA1 TYR 238 HA 0.10 0.18 0.95 -0.75 4.56 5.04 1ohfA1 TYR 238 HB2 0.21 0.03 0.04 -0.04 3.06 3.30 1ohfA1 TYR 238 HB3 -0.23 -0.06 -0.28 -0.04 2.98 2.37 1ohfA1 TYR 238 HD2 -0.17 -0.05 -0.27 -0.04 7.15 6.62 1ohfA1 TYR 238 HE2 -0.10 0.09 -0.30 -0.04 6.85 6.49 1ohfA1 ARG 239 H 0.41 0.47 0.28 -0.55 8.46 9.08 1ohfA1 ARG 239 HA -0.13 0.05 0.60 -0.75 4.34 4.11 1ohfA1 ARG 239 HB2 0.09 0.09 -0.06 -0.04 1.90 1.97 1ohfA1 ARG 239 HB3 -0.00 -0.02 -0.38 -0.04 1.80 1.36 1ohfA1 ARG 239 HG2 0.14 -0.11 0.07 -0.04 1.67 1.72 1ohfA1 ARG 239 HG3 0.09 0.10 -0.31 -0.04 1.67 1.50 1ohfA1 ARG 239 HD2 0.01 -0.03 -0.19 -0.04 3.22 2.97 1ohfA1 ARG 239 HD3 -0.03 -0.10 -0.08 -0.04 3.22 2.96 1ohfA1 LEU 240 H 0.24 0.08 0.15 -0.55 8.37 8.29 1ohfA1 LEU 240 HA 0.37 0.13 0.83 -0.75 4.35 4.93 1ohfA1 LEU 240 HB2 0.25 -0.09 0.11 -0.04 1.64 1.88 1ohfA1 LEU 240 HB3 0.23 0.07 0.02 -0.04 1.64 1.92 1ohfA1 LEU 240 HG 0.39 -0.10 -0.07 -0.04 1.64 1.82 1ohfA1 LEU 240 HD13 0.13 0.02 -0.15 -0.04 0.93 0.89 1ohfA1 LEU 240 HD23 0.29 0.03 -0.15 -0.04 0.89 1.02 1ohfA1 THR 241 H 0.15 0.77 0.32 -0.55 8.28 8.96 1ohfA1 THR 241 HA 0.21 0.13 0.79 -0.75 4.39 4.76 1ohfA1 THR 241 HB 0.43 -0.04 -0.16 -0.04 4.32 4.51 1ohfA1 THR 241 HG23 0.01 0.02 -0.18 -0.04 1.22 1.03 1ohfA1 TYR 242 H 0.14 0.28 0.12 -0.55 8.29 8.28 1ohfA1 TYR 242 HA 0.27 0.09 0.26 -0.75 4.56 4.43 1ohfA1 TYR 242 HB2 0.06 0.12 0.06 -0.04 3.06 3.26 1ohfA1 TYR 242 HB3 0.24 0.30 0.27 -0.04 2.98 3.75 1ohfA1 TYR 242 HD2 0.21 0.10 -0.41 -0.04 7.15 7.01 1ohfA1 TYR 242 HE2 0.25 0.08 -0.17 -0.04 6.85 6.98 1ohfA1 LYS 243 H 0.28 0.37 0.19 -0.55 8.42 8.70 1ohfA1 LYS 243 HA 0.31 0.34 0.82 -0.75 4.32 5.03 1ohfA1 LYS 243 HB2 0.12 0.03 0.06 -0.04 1.87 2.04 1ohfA1 LYS 243 HB3 0.08 -0.07 -0.01 -0.04 1.79 1.75 1ohfA1 LYS 243 HG2 0.31 -0.04 -0.34 -0.04 1.46 1.35 1ohfA1 LYS 243 HG3 0.18 0.06 0.01 -0.04 1.46 1.67 1ohfA1 LYS 243 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.64 1ohfA1 LYS 243 HD3 -0.32 -0.03 -0.10 -0.04 1.68 1.20 1ohfA1 LYS 243 HE2 0.19 -0.07 -0.13 -0.04 2.99 2.94 1ohfA1 LYS 243 HE3 0.14 -0.06 -0.10 -0.04 2.99 2.93 1ohfA1 SER 244 H 0.29 0.65 0.41 -0.55 8.46 9.26 1ohfA1 SER 244 HA 0.15 0.30 0.98 -0.75 4.49 5.16 1ohfA1 SER 244 HB2 -0.08 0.13 0.06 -0.04 3.95 4.02 1ohfA1 SER 244 HB3 0.05 0.02 -0.13 -0.04 3.93 3.83 1ohfA1 ILE 245 H 0.08 0.46 0.33 -0.55 8.25 8.57 1ohfA1 ILE 245 HA 0.15 0.19 1.02 -0.75 4.18 4.79 1ohfA1 ILE 245 HB -0.01 -0.03 0.05 -0.04 1.89 1.86 1ohfA1 ILE 245 HG12 0.14 -0.00 -0.13 -0.04 1.49 1.46 1ohfA1 ILE 245 HG13 0.17 -0.04 -0.25 -0.04 1.21 1.05 1ohfA1 ILE 245 HG23 -0.10 -0.02 -0.31 -0.04 0.93 0.46 1ohfA1 ILE 245 HD13 0.04 0.04 -0.13 -0.04 0.88 0.79 1ohfA1 THR 246 H 0.12 0.68 0.26 -0.55 8.28 8.80 1ohfA1 THR 246 HA 0.15 0.12 1.06 -0.75 4.39 4.96 1ohfA1 THR 246 HB 0.16 -0.04 0.13 -0.04 4.32 4.53 1ohfA1 THR 246 HG23 0.18 0.03 0.07 -0.04 1.22 1.45 1ohfA1 CYS 247 H -0.04 0.43 0.11 -0.55 8.50 8.45 1ohfA1 CYS 247 HA -0.05 0.22 0.87 -0.75 4.58 4.86 1ohfA1 CYS 247 HB2 0.05 -0.20 0.15 -0.04 2.97 2.93 1ohfA1 CYS 247 HB3 -0.07 0.04 -0.10 -0.04 2.97 2.80 1ohfA1 GLU 248 H -0.05 0.90 0.36 -0.55 8.60 9.27 1ohfA1 GLU 248 HA -0.06 0.24 0.78 -0.75 4.29 4.50 1ohfA1 GLU 248 HB2 -0.02 -0.08 0.21 -0.04 2.09 2.15 1ohfA1 GLU 248 HB3 -0.02 0.00 0.00 -0.04 1.99 1.93 1ohfA1 GLU 248 HG2 -0.03 0.01 -0.04 -0.04 2.34 2.23 1ohfA1 GLU 248 HG3 -0.03 0.02 -0.07 -0.04 2.34 2.21 1ohfA1 ALA 249 H -0.04 0.56 0.15 -0.55 8.40 8.52 1ohfA1 ALA 249 HA -0.09 0.16 0.61 -0.75 4.34 4.26 1ohfA1 ALA 249 HB3 0.00 -0.02 -0.07 -0.04 1.41 1.28 1ohfA1 ASN 250 H -0.01 0.45 0.21 -0.55 8.53 8.63 1ohfA1 ASN 250 HA 0.01 0.05 0.52 -0.75 4.76 4.59 1ohfA1 ASN 250 HB2 0.01 -0.05 0.01 -0.04 2.88 2.81 1ohfA1 ASN 250 HB3 0.03 0.03 0.10 -0.04 2.79 2.91 1ohfA1 ASN 250 HD21 0.02 0.02 -0.09 -0.04 7.03 6.95 1ohfA1 ASN 250 HD22 0.04 -0.07 -0.04 -0.04 7.74 7.63 1ohfA1 MET 251 H 0.02 0.39 0.23 -0.55 8.47 8.56 1ohfA1 MET 251 HA 0.04 0.29 0.85 -0.75 4.52 4.94 1ohfA1 MET 251 HB2 0.06 0.04 -0.07 -0.04 2.15 2.14 1ohfA1 MET 251 HB3 0.05 -0.06 -0.37 -0.04 2.03 1.60 1ohfA1 MET 251 HG2 0.04 -0.08 -0.48 -0.04 2.63 2.07 1ohfA1 MET 251 HG3 0.05 0.02 -0.27 -0.04 2.56 2.31 1ohfA1 MET 251 HE3 0.07 0.02 -0.14 -0.04 2.10 2.02 1ohfA1 PRO 252 HA 0.02 0.09 0.58 -0.51 4.44 4.62 1ohfA1 PRO 252 HB2 0.02 -0.08 0.07 -0.04 2.28 2.24 1ohfA1 PRO 252 HB3 0.02 0.10 0.11 -0.04 2.02 2.20 1ohfA1 PRO 252 HG2 0.03 -0.18 0.10 -0.04 2.03 1.94 1ohfA1 PRO 252 HG3 0.02 0.05 0.09 -0.04 2.03 2.15 1ohfA1 PRO 252 HD2 0.04 0.12 0.07 -0.04 3.68 3.87 1ohfA1 PRO 252 HD3 0.03 0.28 0.18 -0.04 3.65 4.10 1ohfA1 THR 253 H 0.02 0.18 0.18 -0.55 8.28 8.11 1ohfA1 THR 253 HA 0.03 0.10 0.28 -0.75 4.39 4.05 1ohfA1 THR 253 HB 0.02 -0.03 0.08 -0.04 4.32 4.35 1ohfA1 THR 253 HG23 0.02 0.01 -0.00 -0.04 1.22 1.21 1ohfA1 LEU 254 H 0.02 -0.03 -0.62 -0.55 8.37 7.20 1ohfA1 LEU 254 HA 0.02 0.06 0.38 -0.75 4.35 4.05 1ohfA1 LEU 254 HB2 0.02 -0.01 0.06 -0.04 1.64 1.66 1ohfA1 LEU 254 HB3 0.02 -0.05 0.04 -0.04 1.64 1.60 1ohfA1 LEU 254 HG 0.02 0.05 -0.34 -0.04 1.64 1.32 1ohfA1 LEU 254 HD13 0.01 0.00 0.02 -0.04 0.93 0.93 1ohfA1 LEU 254 HD23 0.01 0.00 0.00 -0.04 0.89 0.87 1ohfA1 VAL 255 H 0.03 0.35 -0.20 -0.55 8.24 7.87 1ohfA1 VAL 255 HA 0.04 0.18 0.85 -0.75 4.13 4.44 1ohfA1 VAL 255 HB 0.05 -0.05 0.16 -0.04 2.12 2.24 1ohfA1 VAL 255 HG13 0.03 0.04 -0.15 -0.04 0.97 0.84 1ohfA1 VAL 255 HG23 0.04 -0.04 0.06 -0.04 0.95 0.96 1ohfA1 ASP 256 H 0.04 0.31 -0.26 -0.55 8.40 7.95 1ohfA1 ASP 256 HA 0.06 0.19 0.67 -0.75 4.63 4.79 1ohfA1 ASP 256 HB2 0.06 -0.04 0.10 -0.04 2.71 2.79 1ohfA1 ASP 256 HB3 0.05 0.03 -0.16 -0.04 2.70 2.57 1ohfA1 GLN 257 H 0.06 0.09 -0.44 -0.55 8.47 7.64 1ohfA1 GLN 257 HA 0.09 0.05 0.62 -0.75 4.36 4.37 1ohfA1 GLN 257 HB2 0.08 0.11 0.03 -0.04 2.15 2.34 1ohfA1 GLN 257 HB3 0.07 -0.02 0.10 -0.04 2.02 2.13 1ohfA1 GLN 257 HG2 0.05 0.03 0.00 -0.04 2.40 2.44 1ohfA1 GLN 257 HG3 0.06 -0.14 -0.06 -0.04 2.39 2.20 1ohfA1 GLN 257 HE21 0.06 -0.02 -0.28 -0.04 6.97 6.69 1ohfA1 GLN 257 HE22 0.07 0.04 -0.11 -0.04 7.69 7.64 1ohfA1 GLY 258 H 0.17 0.02 0.17 -0.55 8.43 8.24 1ohfA1 GLY 258 HA2 0.09 0.20 0.44 -0.51 4.01 4.23 1ohfA1 GLY 258 HA3 0.09 0.17 0.78 -0.51 4.01 4.53 1ohfA1 PHE 259 H -0.30 0.57 0.36 -0.55 8.34 8.41 1ohfA1 PHE 259 HA 0.18 -0.01 1.03 -0.75 4.62 5.06 1ohfA1 PHE 259 HB2 -0.01 0.17 0.08 -0.04 3.15 3.35 1ohfA1 PHE 259 HB3 0.01 -0.06 -0.04 -0.04 3.06 2.92 1ohfA1 PHE 259 HD2 0.01 -0.02 -0.12 -0.04 7.28 7.12 1ohfA1 PHE 259 HE2 -0.54 -0.01 -0.06 -0.04 7.38 6.72 1ohfA1 PHE 259 HZ -0.29 -0.01 -0.05 -0.04 7.32 6.92 1ohfA1 TRP 260 H -0.13 0.55 0.36 -0.55 7.97 8.21 1ohfA1 TRP 260 HA 0.05 0.35 1.21 -0.75 4.62 5.48 1ohfA1 TRP 260 HB2 -0.70 0.03 0.07 -0.04 3.23 2.58 1ohfA1 TRP 260 HB3 -0.53 -0.07 -0.13 -0.04 3.23 2.46 1ohfA1 TRP 260 HD1 0.12 -0.11 -0.28 -0.04 7.22 6.91 1ohfA1 TRP 260 HE1 0.07 0.02 -0.26 -0.04 10.20 9.99 1ohfA1 TRP 260 HE3 -0.28 0.02 -0.38 -0.04 7.59 6.92 1ohfA1 TRP 260 HZ2 0.02 -0.05 -0.15 -0.04 7.44 7.22 1ohfA1 TRP 260 HZ3 -0.14 0.05 -0.16 -0.04 7.13 6.84 1ohfA1 TRP 260 HH2 -0.04 0.01 -0.39 -0.04 7.19 6.73 1ohfA1 ILE 261 H -0.06 0.43 0.41 -0.55 8.25 8.48 1ohfA1 ILE 261 HA -0.36 0.30 0.92 -0.75 4.18 4.28 1ohfA1 ILE 261 HB -0.54 -0.00 -0.11 -0.04 1.89 1.20 1ohfA1 ILE 261 HG12 -0.20 0.07 -0.10 -0.04 1.49 1.21 1ohfA1 ILE 261 HG13 -0.24 0.08 -0.00 -0.04 1.21 1.01 1ohfA1 ILE 261 HG23 -0.91 -0.02 -0.06 -0.04 0.93 -0.10 1ohfA1 ILE 261 HD13 -0.18 -0.02 -0.05 -0.04 0.88 0.59 1ohfA1 GLY 262 H -0.06 0.50 0.39 -0.55 8.43 8.71 1ohfA1 GLY 262 HA2 -0.14 0.24 0.96 -0.51 4.01 4.57 1ohfA1 GLY 262 HA3 0.01 -0.02 0.43 -0.51 4.01 3.92 1ohfA1 GLY 263 H -0.16 0.49 0.40 -0.55 8.43 8.61 1ohfA1 GLY 263 HA2 -0.14 0.19 0.53 -0.51 4.01 4.08 1ohfA1 GLY 263 HA3 -0.15 0.04 0.31 -0.51 4.01 3.70 1ohfA1 HIS 264 H -0.18 0.25 0.19 -0.55 8.41 8.12 1ohfA1 HIS 264 HA -0.11 0.25 1.14 -0.75 4.63 5.16 1ohfA1 HIS 264 HB2 -0.20 0.08 0.13 -0.04 3.26 3.23 1ohfA1 HIS 264 HB3 -0.12 -0.02 -0.01 -0.04 3.20 3.00 1ohfA1 HIS 264 HD2 -0.23 0.07 -0.09 -0.04 6.97 6.67 1ohfA1 HIS 264 HE1 -0.57 -0.17 -0.71 -0.04 7.75 6.25 1ohfA1 TYR 265 H 0.14 0.80 0.45 -0.55 8.29 9.13 1ohfA1 TYR 265 HA 0.02 0.18 0.92 -0.75 4.56 4.92 1ohfA1 TYR 265 HB2 -0.03 -0.00 -0.03 -0.04 3.06 2.95 1ohfA1 TYR 265 HB3 0.01 0.01 -0.06 -0.04 2.98 2.89 1ohfA1 TYR 265 HD2 -0.05 0.04 -0.14 -0.04 7.15 6.96 1ohfA1 TYR 265 HE2 -0.06 0.01 -0.16 -0.04 6.85 6.60 1ohfA1 ALA 266 H 0.13 0.20 0.10 -0.55 8.40 8.28 1ohfA1 ALA 266 HA 0.09 0.12 0.71 -0.75 4.34 4.51 1ohfA1 ALA 266 HB3 0.05 0.02 0.10 -0.04 1.41 1.54 1ohfA1 LEU 267 H 0.12 0.28 0.02 -0.55 8.37 8.25 1ohfA1 LEU 267 HA 0.10 0.13 0.90 -0.75 4.35 4.73 1ohfA1 LEU 267 HB2 0.20 -0.01 0.04 -0.04 1.64 1.82 1ohfA1 LEU 267 HB3 0.19 0.08 -0.10 -0.04 1.64 1.78 1ohfA1 LEU 267 HG 0.13 -0.12 -0.43 -0.04 1.64 1.18 1ohfA1 LEU 267 HD13 -0.01 0.05 -0.26 -0.04 0.93 0.67 1ohfA1 LEU 267 HD23 0.07 0.04 -0.27 -0.04 0.89 0.69 1ohfA1 THR 268 H 0.07 0.17 0.12 -0.55 8.28 8.10 1ohfA1 THR 268 HA 0.06 0.24 0.84 -0.75 4.39 4.78 1ohfA1 THR 268 HB 0.04 -0.07 0.07 -0.04 4.32 4.32 1ohfA1 THR 268 HG23 0.02 0.02 -0.10 -0.04 1.22 1.12 1ohfA1 PRO 269 HA -0.00 0.30 0.46 -0.51 4.44 4.69 1ohfA1 PRO 269 HB2 -0.04 -0.06 -0.24 -0.04 2.28 1.91 1ohfA1 PRO 269 HB3 -0.06 0.01 -0.41 -0.04 2.02 1.52 1ohfA1 PRO 269 HG2 -0.01 0.02 -0.04 -0.04 2.03 1.96 1ohfA1 PRO 269 HG3 0.01 0.06 -0.13 -0.04 2.03 1.93 1ohfA1 PRO 269 HD2 0.01 0.06 0.16 -0.04 3.68 3.87 1ohfA1 PRO 269 HD3 0.05 0.24 0.23 -0.04 3.65 4.12 1ohfA1 ILE 270 H -0.02 0.56 0.26 -0.55 8.25 8.50 1ohfA1 ILE 270 HA -0.01 0.13 0.83 -0.75 4.18 4.38 1ohfA1 ILE 270 HB -0.01 0.02 0.18 -0.04 1.89 2.04 1ohfA1 ILE 270 HG12 0.00 -0.06 0.00 -0.04 1.49 1.40 1ohfA1 ILE 270 HG13 0.00 0.01 0.01 -0.04 1.21 1.19 1ohfA1 ILE 270 HG23 -0.01 -0.02 -0.17 -0.04 0.93 0.69 1ohfA1 ILE 270 HD13 0.01 -0.01 -0.24 -0.04 0.88 0.60 1ohfA1 ALA 271 H -0.02 0.17 0.10 -0.55 8.40 8.10 1ohfA1 ALA 271 HA -0.05 0.29 0.98 -0.75 4.34 4.80 1ohfA1 ALA 271 HB3 -0.03 -0.01 0.03 -0.04 1.41 1.36 1ohfA1 THR 272 H -0.05 0.71 0.39 -0.55 8.28 8.78 1ohfA1 THR 272 HA -0.03 0.12 0.89 -0.75 4.39 4.61 1ohfA1 THR 272 HB -0.04 -0.02 0.13 -0.04 4.32 4.35 1ohfA1 THR 272 HG23 -0.02 -0.01 -0.14 -0.04 1.22 1.01 1ohfA1 THR 273 H -0.05 0.09 0.18 -0.55 8.28 7.95 1ohfA1 THR 273 HA -0.08 0.07 0.66 -0.75 4.39 4.29 1ohfA1 THR 273 HB -0.05 -0.05 0.17 -0.04 4.32 4.35 1ohfA1 THR 273 HG23 -0.06 -0.00 0.02 -0.04 1.22 1.14 1ohfA1 GLN 274 H -0.14 0.66 0.45 -0.55 8.47 8.89 1ohfA1 GLN 274 HA -0.12 0.18 0.78 -0.75 4.36 4.45 1ohfA1 GLN 274 HB2 -0.14 -0.07 -0.42 -0.04 2.15 1.48 1ohfA1 GLN 274 HB3 -0.23 0.05 -0.20 -0.04 2.02 1.60 1ohfA1 GLN 274 HG2 -0.20 -0.13 -0.01 -0.04 2.40 2.01 1ohfA1 GLN 274 HG3 -0.13 0.00 -0.03 -0.04 2.39 2.19 1ohfA1 GLN 274 HE21 -0.10 0.33 -0.28 -0.04 6.97 6.88 1ohfA1 GLN 274 HE22 -0.10 0.03 -0.20 -0.04 7.69 7.38 1ohfA1 ASN 275 H -0.19 0.07 0.11 -0.55 8.53 7.98 1ohfA1 ASN 275 HA -0.24 0.16 0.67 -0.75 4.76 4.61 1ohfA1 ASN 275 HB2 -0.36 -0.06 0.12 -0.04 2.88 2.53 1ohfA1 ASN 275 HB3 -0.39 0.10 -0.09 -0.04 2.79 2.36 1ohfA1 ASN 275 HD21 -0.32 0.37 -0.09 -0.04 7.03 6.96 1ohfA1 ASN 275 HD22 -0.40 -0.03 -0.13 -0.04 7.74 7.13 1ohfA1 ALA 276 H -0.43 0.29 0.08 -0.55 8.40 7.79 1ohfA1 ALA 276 HA -0.09 0.12 0.86 -0.75 4.34 4.47 1ohfA1 ALA 276 HB3 -0.18 0.04 -0.03 -0.04 1.41 1.20 1ohfA1 VAL 277 H -0.01 0.14 0.11 -0.55 8.24 7.93 1ohfA1 VAL 277 HA 0.01 0.18 0.44 -0.75 4.13 4.01 1ohfA1 VAL 277 HB 0.02 0.05 0.12 -0.04 2.12 2.28 1ohfA1 VAL 277 HG13 -0.02 0.01 -0.02 -0.04 0.97 0.89 1ohfA1 VAL 277 HG23 0.01 -0.01 0.05 -0.04 0.95 0.97 1ohfA1 GLU 278 H 0.16 0.16 -0.09 -0.55 8.60 8.29 1ohfA1 GLU 278 HA 0.17 0.39 0.76 -0.75 4.29 4.86 1ohfA1 GLU 278 HB2 0.02 0.02 0.14 -0.04 2.09 2.23 1ohfA1 GLU 278 HB3 0.05 0.06 -0.05 -0.04 1.99 2.01 1ohfA1 GLU 278 HG2 0.04 -0.10 -0.03 -0.04 2.34 2.21 1ohfA1 GLU 278 HG3 0.04 0.00 -0.08 -0.04 2.34 2.26 1ohfA1 GLY 279 H -0.13 0.50 0.36 -0.55 8.43 8.61 1ohfA1 GLY 279 HA2 -0.14 0.01 0.33 -0.51 4.01 3.71 1ohfA1 GLY 279 HA3 -0.15 0.14 0.61 -0.51 4.01 4.09 1ohfA1 SER 280 H -0.30 0.26 0.17 -0.55 8.46 8.04 1ohfA1 SER 280 HA -0.50 0.30 0.89 -0.75 4.49 4.43 1ohfA1 SER 280 HB2 -0.18 0.22 -0.25 -0.04 3.95 3.70 1ohfA1 SER 280 HB3 -0.21 -0.10 -0.33 -0.04 3.93 3.25 1ohfA1 GLY 281 H -0.23 0.46 0.22 -0.55 8.43 8.34 1ohfA1 GLY 281 HA2 -0.13 0.08 0.27 -0.51 4.01 3.72 1ohfA1 GLY 281 HA3 -0.13 0.09 0.79 -0.51 4.01 4.25 1ohfA1 PHE 282 H -0.16 0.03 -0.02 -0.55 8.34 7.63 1ohfA1 PHE 282 HA -0.06 0.03 0.31 -0.75 4.62 4.15 1ohfA1 PHE 282 HB2 0.05 -0.02 -0.01 -0.04 3.15 3.13 1ohfA1 PHE 282 HB3 -0.14 0.15 -0.07 -0.04 3.06 2.96 1ohfA1 PHE 282 HD2 -0.00 0.03 -0.21 -0.04 7.28 7.06 1ohfA1 PHE 282 HE2 -0.02 0.01 -0.30 -0.04 7.38 7.03 1ohfA1 PHE 282 HZ -0.02 -0.03 -0.77 -0.04 7.32 6.46 1ohfA1 VAL 283 H 0.04 0.09 0.17 -0.55 8.24 7.99 1ohfA1 VAL 283 HA 0.19 0.16 0.78 -0.75 4.13 4.51 1ohfA1 VAL 283 HB 0.21 -0.02 0.11 -0.04 2.12 2.38 1ohfA1 VAL 283 HG13 0.08 -0.00 0.03 -0.04 0.97 1.04 1ohfA1 VAL 283 HG23 0.02 -0.01 0.04 -0.04 0.95 0.96 1ohfA1 HIS 284 H 0.45 0.46 -0.06 -0.55 8.41 8.71 1ohfA1 HIS 284 HA 0.19 0.21 0.62 -0.75 4.63 4.90 1ohfA1 HIS 284 HB2 0.27 -0.18 -0.11 -0.04 3.26 3.20 1ohfA1 HIS 284 HB3 -0.13 0.08 -0.03 -0.04 3.20 3.08 1ohfA1 HIS 284 HD2 0.18 -0.06 -0.34 -0.04 6.97 6.71 1ohfA1 HIS 284 HE1 0.17 0.09 -0.11 -0.04 7.75 7.85 1ohfA1 PRO 285 HA 0.47 -0.03 0.60 -0.51 4.44 4.97 1ohfA1 PRO 285 HB2 0.19 0.01 0.00 -0.04 2.28 2.44 1ohfA1 PRO 285 HB3 0.21 0.02 0.00 -0.04 2.02 2.21 1ohfA1 PRO 285 HG2 0.14 0.11 0.01 -0.04 2.03 2.25 1ohfA1 PRO 285 HG3 0.23 -0.01 0.05 -0.04 2.03 2.25 1ohfA1 PRO 285 HD2 0.18 0.10 0.06 -0.04 3.68 3.98 1ohfA1 PRO 285 HD3 0.18 0.12 -0.35 -0.04 3.65 3.55 1ohfA1 PHE 286 H 0.48 0.63 0.42 -0.55 8.34 9.31 1ohfA1 PHE 286 HA 0.05 0.18 1.02 -0.75 4.62 5.11 1ohfA1 PHE 286 HB2 -0.90 0.02 0.06 -0.04 3.15 2.30 1ohfA1 PHE 286 HB3 0.02 -0.07 0.24 -0.04 3.06 3.20 1ohfA1 PHE 286 HD2 -0.58 -0.04 -0.16 -0.04 7.28 6.46 1ohfA1 PHE 286 HE2 -0.25 -0.03 -0.23 -0.04 7.38 6.84 1ohfA1 PHE 286 HZ -0.08 -0.04 -0.18 -0.04 7.32 6.99 1ohfA1 ASN 287 H -0.41 0.85 0.39 -0.55 8.53 8.82 1ohfA1 ASN 287 HA -0.06 0.36 1.20 -0.75 4.76 5.50 1ohfA1 ASN 287 HB2 -0.01 -0.04 -0.15 -0.04 2.88 2.65 1ohfA1 ASN 287 HB3 -0.08 0.01 0.07 -0.04 2.79 2.74 1ohfA1 ASN 287 HD21 0.02 0.01 -0.00 -0.04 7.03 7.02 1ohfA1 ASN 287 HD22 0.03 -0.02 -0.26 -0.04 7.74 7.45 1ohfA1 VAL 288 H -0.01 0.55 0.29 -0.55 8.24 8.51 1ohfA1 VAL 288 HA -0.06 0.24 0.97 -0.75 4.13 4.53 1ohfA1 VAL 288 HB 0.09 -0.02 0.06 -0.04 2.12 2.22 1ohfA1 VAL 288 HG13 0.13 -0.01 -0.29 -0.04 0.97 0.75 1ohfA1 VAL 288 HG23 0.16 -0.01 -0.21 -0.04 0.95 0.84 1ohfA1 THR 289 H 0.03 0.56 0.25 -0.55 8.28 8.58 1ohfA1 THR 289 HA 0.11 0.23 1.00 -0.75 4.39 4.97 1ohfA1 THR 289 HB 0.08 0.03 0.07 -0.04 4.32 4.45 1ohfA1 THR 289 HG23 -0.01 0.04 -0.09 -0.04 1.22 1.11 1ohfA1 ARG 290 H 0.17 0.71 0.19 -0.55 8.46 8.98 1ohfA1 ARG 290 HA 0.07 0.22 0.79 -0.75 4.34 4.67 1ohfA1 ARG 290 HB2 0.11 -0.10 -0.08 -0.04 1.90 1.79 1ohfA1 ARG 290 HB3 0.11 0.00 0.20 -0.04 1.80 2.07 1ohfA1 ARG 290 HG2 0.05 -0.02 -0.12 -0.04 1.67 1.53 1ohfA1 ARG 290 HG3 0.07 0.13 -0.09 -0.04 1.67 1.74 1ohfA1 ARG 290 HD2 0.09 -0.16 -0.49 -0.04 3.22 2.61 1ohfA1 ARG 290 HD3 0.07 0.05 -0.90 -0.04 3.22 2.40 1ohfA1 PRO 291 HA 0.34 0.08 0.31 -0.51 4.44 4.66 1ohfA1 PRO 291 HB2 0.03 -0.07 -0.05 -0.04 2.28 2.15 1ohfA1 PRO 291 HB3 0.10 0.11 -0.02 -0.04 2.02 2.17 1ohfA1 PRO 291 HG2 0.00 -0.00 -0.10 -0.04 2.03 1.89 1ohfA1 PRO 291 HG3 0.08 -0.00 -0.12 -0.04 2.03 1.94 1ohfA1 PRO 291 HD2 0.01 0.17 -0.06 -0.04 3.68 3.76 1ohfA1 PRO 291 HD3 0.06 0.36 -0.03 -0.04 3.65 4.00 1ohfA1 GLY 292 H 0.01 0.16 -0.27 -0.55 8.43 7.79 1ohfA1 GLY 292 HA2 -0.05 0.30 0.94 -0.51 4.01 4.69 1ohfA1 GLY 292 HA3 -0.02 -0.12 0.36 -0.51 4.01 3.72 1ohfA1 ILE 293 H -0.02 0.04 0.19 -0.55 8.25 7.92 1ohfA1 ILE 293 HA 0.01 0.22 0.84 -0.75 4.18 4.50 1ohfA1 ILE 293 HB 0.01 -0.06 0.12 -0.04 1.89 1.92 1ohfA1 ILE 293 HG12 0.00 0.02 0.03 -0.04 1.49 1.50 1ohfA1 ILE 293 HG13 -0.00 0.10 -0.05 -0.04 1.21 1.21 1ohfA1 ILE 293 HG23 0.02 -0.02 0.05 -0.04 0.93 0.94 1ohfA1 ILE 293 HD13 -0.02 -0.06 0.03 -0.04 0.88 0.80 1ohfA1 ALA 294 H -0.03 -0.08 0.08 -0.55 8.40 7.83 1ohfA1 ALA 294 HA 0.03 0.01 0.52 -0.75 4.34 4.14 1ohfA1 ALA 294 HB3 -0.13 0.00 0.09 -0.04 1.41 1.33 1ohfA1 ALA 295 H 0.02 0.20 -0.04 -0.55 8.40 8.04 1ohfA1 ALA 295 HA 0.06 0.16 0.21 -0.75 4.34 4.02 1ohfA1 ALA 295 HB3 0.12 -0.02 -0.44 -0.04 1.41 1.03 1ohfA1 GLY 296 H -0.14 -0.12 -0.62 -0.55 8.43 7.01 1ohfA1 GLY 296 HA2 -0.85 0.03 0.28 -0.51 4.01 2.96 1ohfA1 GLY 296 HA3 -0.29 -0.10 0.21 -0.51 4.01 3.32 1ohfA1 VAL 297 H -0.48 0.33 0.35 -0.55 8.24 7.88 1ohfA1 VAL 297 HA 0.01 0.20 0.74 -0.75 4.13 4.33 1ohfA1 VAL 297 HB 0.16 0.11 -0.33 -0.04 2.12 2.02 1ohfA1 VAL 297 HG13 0.38 -0.05 -0.30 -0.04 0.97 0.95 1ohfA1 VAL 297 HG23 0.12 0.05 -0.13 -0.04 0.95 0.95 1ohfA1 THR 298 H 0.07 0.72 0.33 -0.55 8.28 8.85 1ohfA1 THR 298 HA 0.13 0.24 1.27 -0.75 4.39 5.28 1ohfA1 THR 298 HB 0.02 -0.05 0.19 -0.04 4.32 4.44 1ohfA1 THR 298 HG23 -0.00 0.01 -0.20 -0.04 1.22 0.98 1ohfA1 LEU 299 H 0.17 0.64 0.31 -0.55 8.37 8.94 1ohfA1 LEU 299 HA -0.12 0.18 0.78 -0.75 4.35 4.43 1ohfA1 LEU 299 HB2 0.09 0.02 0.11 -0.04 1.64 1.81 1ohfA1 LEU 299 HB3 -0.02 -0.03 -0.07 -0.04 1.64 1.48 1ohfA1 LEU 299 HG 0.32 0.00 -0.12 -0.04 1.64 1.80 1ohfA1 LEU 299 HD13 0.20 0.01 -0.20 -0.04 0.93 0.90 1ohfA1 LEU 299 HD23 -0.29 -0.01 -0.16 -0.04 0.89 0.39 1ohfA1 THR 300 H -0.35 0.72 0.34 -0.55 8.28 8.44 1ohfA1 THR 300 HA 0.02 0.28 1.05 -0.75 4.39 4.99 1ohfA1 THR 300 HB -0.03 0.02 -0.10 -0.04 4.32 4.17 1ohfA1 THR 300 HG23 -0.07 -0.01 -0.12 -0.04 1.22 0.98 1ohfA1 TRP 301 H 0.42 0.73 0.18 -0.55 7.97 8.75 1ohfA1 TRP 301 HA 0.03 0.17 1.03 -0.75 4.62 5.10 1ohfA1 TRP 301 HB2 0.16 -0.07 -0.05 -0.04 3.23 3.23 1ohfA1 TRP 301 HB3 0.02 -0.04 0.14 -0.04 3.23 3.31 1ohfA1 TRP 301 HD1 0.12 0.22 -0.36 -0.04 7.22 7.16 1ohfA1 TRP 301 HE1 -0.18 0.20 -0.03 -0.04 10.20 10.14 1ohfA1 TRP 301 HE3 -1.23 0.00 -0.13 -0.04 7.59 6.20 1ohfA1 TRP 301 HZ2 -0.71 -0.05 -0.13 -0.04 7.44 6.51 1ohfA1 TRP 301 HZ3 -0.19 -0.02 -0.16 -0.04 7.13 6.71 1ohfA1 TRP 301 HH2 -0.03 -0.06 -0.15 -0.04 7.19 6.91 1ohfA1 ALA 302 H 0.35 0.57 0.11 -0.55 8.40 8.88 1ohfA1 ALA 302 HA 0.15 -0.07 0.31 -0.75 4.34 3.97 1ohfA1 ALA 302 HB3 0.19 -0.02 0.05 -0.04 1.41 1.59 1ohfA1 SER 303 H 0.08 0.07 0.12 -0.55 8.46 8.18 1ohfA1 SER 303 HA 0.00 0.01 0.28 -0.75 4.49 4.03 1ohfA1 SER 303 HB2 0.15 0.17 -0.17 -0.04 3.95 4.06 1ohfA1 SER 303 HB3 0.20 -0.02 0.13 -0.04 3.93 4.20 1ohfA1 MET 304 H -0.03 0.37 -0.35 -0.55 8.47 7.92 1ohfA1 MET 304 HA -0.38 0.15 0.70 -0.75 4.52 4.24 1ohfA1 MET 304 HB2 -0.37 0.01 0.04 -0.04 2.15 1.79 1ohfA1 MET 304 HB3 -0.68 0.01 -0.06 -0.04 2.03 1.26 1ohfA1 MET 304 HG2 -1.05 0.22 -0.24 -0.04 2.63 1.52 1ohfA1 MET 304 HG3 -3.29 -0.10 -0.12 -0.04 2.56 -0.99 1ohfA1 MET 304 HE3 -1.09 -0.02 -0.08 -0.04 2.10 0.88 1ohfA1 PRO 305 HA 0.00 0.14 0.39 -0.51 4.44 4.46 1ohfA1 PRO 305 HB2 -0.04 -0.03 0.05 -0.04 2.28 2.22 1ohfA1 PRO 305 HB3 -0.00 0.02 0.09 -0.04 2.02 2.08 1ohfA1 PRO 305 HG2 -0.46 -0.01 0.07 -0.04 2.03 1.59 1ohfA1 PRO 305 HG3 -0.03 0.06 0.10 -0.04 2.03 2.12 1ohfA1 PRO 305 HD2 -0.66 0.03 0.14 -0.04 3.68 3.15 1ohfA1 PRO 305 HD3 -0.59 0.20 0.24 -0.04 3.65 3.47 1ohfA1 PRO 306 HA 0.19 0.01 0.21 -0.51 4.44 4.34 1ohfA1 PRO 306 HB2 0.04 -0.07 -0.03 -0.04 2.28 2.17 1ohfA1 PRO 306 HB3 -0.01 0.19 -0.02 -0.04 2.02 2.15 1ohfA1 PRO 306 HG2 -0.02 -0.18 -0.28 -0.04 2.03 1.51 1ohfA1 PRO 306 HG3 -0.01 0.08 -0.91 -0.04 2.03 1.15 1ohfA1 PRO 306 HD2 0.03 -0.01 0.11 -0.04 3.68 3.77 1ohfA1 PRO 306 HD3 0.01 0.34 0.09 -0.04 3.65 4.05 1ohfA1 GLY 307 H 0.39 0.22 0.22 -0.55 8.43 8.71 1ohfA1 GLY 307 HA2 0.28 0.01 0.31 -0.51 4.01 4.11 1ohfA1 GLY 307 HA3 0.37 0.10 0.57 -0.51 4.01 4.54 1ohfA1 GLY 308 H 0.32 0.07 0.16 -0.55 8.43 8.44 1ohfA1 GLY 308 HA2 0.33 0.10 0.58 -0.51 4.01 4.51 1ohfA1 GLY 308 HA3 0.46 0.18 0.88 -0.51 4.01 5.02 1ohfA1 SER 309 H 0.03 0.70 0.43 -0.55 8.46 9.07 1ohfA1 SER 309 HA 0.21 0.18 0.94 -0.75 4.49 5.06 1ohfA1 SER 309 HB2 0.11 0.01 -0.05 -0.04 3.95 3.98 1ohfA1 SER 309 HB3 0.06 -0.02 0.11 -0.04 3.93 4.03 1ohfA1 ALA 310 H 0.14 0.28 0.21 -0.55 8.40 8.49 1ohfA1 ALA 310 HA -0.01 0.33 0.90 -0.75 4.34 4.80 1ohfA1 ALA 310 HB3 0.04 -0.00 -0.08 -0.04 1.41 1.32 1ohfA1 PRO 311 HA 0.08 0.03 0.53 -0.51 4.44 4.57 1ohfA1 PRO 311 HB2 0.07 0.13 0.14 -0.04 2.28 2.58 1ohfA1 PRO 311 HB3 0.06 -0.01 0.17 -0.04 2.02 2.20 1ohfA1 PRO 311 HG2 0.13 0.01 0.08 -0.04 2.03 2.20 1ohfA1 PRO 311 HG3 0.08 -0.03 0.18 -0.04 2.03 2.22 1ohfA1 PRO 311 HD2 0.12 0.22 0.29 -0.04 3.68 4.27 1ohfA1 PRO 311 HD3 0.06 0.15 0.28 -0.04 3.65 4.09 1ohfA1 SER 312 H 0.07 0.03 0.21 -0.55 8.46 8.22 1ohfA1 SER 312 HA 0.09 0.19 0.66 -0.75 4.49 4.67 1ohfA1 SER 312 HB2 0.05 -0.04 0.10 -0.04 3.95 4.02 1ohfA1 SER 312 HB3 0.05 -0.03 0.15 -0.04 3.93 4.06 1ohfA1 GLY 313 H 0.04 0.25 0.19 -0.55 8.43 8.36 1ohfA1 GLY 313 HA2 0.02 -0.00 0.26 -0.51 4.01 3.78 1ohfA1 GLY 313 HA3 0.02 0.18 0.65 -0.51 4.01 4.34 1ohfA1 ASP 314 H -0.00 0.21 0.04 -0.55 8.40 8.11 1ohfA1 ASP 314 HA -0.01 0.02 0.66 -0.75 4.63 4.55 1ohfA1 ASP 314 HB2 0.01 -0.05 -0.14 -0.04 2.71 2.49 1ohfA1 ASP 314 HB3 0.02 0.01 0.12 -0.04 2.70 2.81 1ohfA1 PRO 315 HA -0.03 0.09 0.33 -0.51 4.44 4.32 1ohfA1 PRO 315 HB2 -0.30 0.08 -0.10 -0.04 2.28 1.92 1ohfA1 PRO 315 HB3 -0.01 -0.09 0.08 -0.04 2.02 1.96 1ohfA1 PRO 315 HG2 -0.14 0.49 -0.02 -0.04 2.03 2.31 1ohfA1 PRO 315 HG3 0.02 -0.19 0.11 -0.04 2.03 1.93 1ohfA1 PRO 315 HD2 -0.12 -0.02 0.03 -0.04 3.68 3.53 1ohfA1 PRO 315 HD3 -0.02 0.16 0.54 -0.04 3.65 4.29 1ohfA1 ALA 316 H -0.07 0.21 0.10 -0.55 8.40 8.10 1ohfA1 ALA 316 HA -0.09 0.09 0.65 -0.75 4.34 4.23 1ohfA1 ALA 316 HB3 0.05 0.05 -0.05 -0.04 1.41 1.42 1ohfA1 TRP 317 H 0.13 0.12 0.03 -0.55 7.97 7.70 1ohfA1 TRP 317 HA 0.23 0.19 0.46 -0.75 4.62 4.75 1ohfA1 TRP 317 HB2 0.12 -0.00 -0.04 -0.04 3.23 3.27 1ohfA1 TRP 317 HB3 0.38 -0.02 -0.04 -0.04 3.23 3.50 1ohfA1 TRP 317 HD1 -0.01 -0.03 -0.25 -0.04 7.22 6.87 1ohfA1 TRP 317 HE1 -0.03 0.47 -0.03 -0.04 10.20 10.57 1ohfA1 TRP 317 HE3 0.25 -0.02 -0.18 -0.04 7.59 7.60 1ohfA1 TRP 317 HZ2 0.00 -0.05 -0.02 -0.04 7.44 7.33 1ohfA1 TRP 317 HZ3 0.23 0.05 -0.19 -0.04 7.13 7.18 1ohfA1 TRP 317 HH2 0.17 0.01 -0.17 -0.04 7.19 7.16 1ohfA1 ILE 318 H 0.55 0.28 0.41 -0.55 8.25 8.94 1ohfA1 ILE 318 HA 0.20 0.23 0.98 -0.75 4.18 4.83 1ohfA1 ILE 318 HB 0.04 -0.07 0.04 -0.04 1.89 1.86 1ohfA1 ILE 318 HG12 0.09 0.05 -0.11 -0.04 1.49 1.48 1ohfA1 ILE 318 HG13 0.13 0.17 -0.36 -0.04 1.21 1.11 1ohfA1 ILE 318 HG23 -0.08 0.04 -0.10 -0.04 0.93 0.75 1ohfA1 ILE 318 HD13 0.02 -0.05 -0.02 -0.04 0.88 0.79 1ohfA1 PRO 319 HA -1.86 0.14 0.62 -0.51 4.44 2.83 1ohfA1 PRO 319 HB2 -0.45 -0.02 0.18 -0.04 2.28 1.95 1ohfA1 PRO 319 HB3 -0.77 0.07 0.14 -0.04 2.02 1.42 1ohfA1 PRO 319 HG2 -0.30 0.02 0.10 -0.04 2.03 1.80 1ohfA1 PRO 319 HG3 -1.51 0.07 0.04 -0.04 2.03 0.59 1ohfA1 PRO 319 HD2 -0.24 0.08 0.24 -0.04 3.68 3.72 1ohfA1 PRO 319 HD3 -0.13 0.18 0.21 -0.04 3.65 3.87 1ohfA1 ASP 320 H -0.58 1.01 0.53 -0.55 8.40 8.82 1ohfA1 ASP 320 HA -0.20 0.16 0.85 -0.75 4.63 4.68 1ohfA1 ASP 320 HB2 -0.13 -0.02 -0.12 -0.04 2.71 2.40 1ohfA1 ASP 320 HB3 -0.16 -0.00 -0.16 -0.04 2.70 2.34 1ohfA1 SER 321 H -0.30 0.17 -0.06 -0.55 8.46 7.72 1ohfA1 SER 321 HA -0.13 -0.02 0.32 -0.75 4.49 3.91 1ohfA1 SER 321 HB2 -0.09 -0.12 0.22 -0.04 3.95 3.92 1ohfA1 SER 321 HB3 -0.12 0.27 -0.02 -0.04 3.93 4.03 1ohfA1 THR 322 H -0.09 0.08 0.13 -0.55 8.28 7.85 1ohfA1 THR 322 HA -0.07 0.15 0.67 -0.75 4.39 4.39 1ohfA1 THR 322 HB -0.06 0.06 0.10 -0.04 4.32 4.38 1ohfA1 THR 322 HG23 -0.04 -0.08 0.13 -0.04 1.22 1.19 1ohfA1 THR 323 H -0.06 0.12 0.09 -0.55 8.28 7.89 1ohfA1 THR 323 HA -0.10 -0.00 0.40 -0.75 4.39 3.93 1ohfA1 THR 323 HB -0.11 0.16 0.30 -0.04 4.32 4.62 1ohfA1 THR 323 HG23 -0.30 -0.01 -0.08 -0.04 1.22 0.79 1ohfA1 GLN 324 H -0.08 0.58 0.20 -0.55 8.47 8.63 1ohfA1 GLN 324 HA -0.01 0.39 0.78 -0.75 4.36 4.76 1ohfA1 GLN 324 HB2 0.04 0.05 0.07 -0.04 2.15 2.26 1ohfA1 GLN 324 HB3 -0.07 -0.07 -0.12 -0.04 2.02 1.72 1ohfA1 GLN 324 HG2 -0.09 -0.05 -0.05 -0.04 2.40 2.17 1ohfA1 GLN 324 HG3 -0.02 0.05 -0.25 -0.04 2.39 2.13 1ohfA1 GLN 324 HE21 0.05 0.01 -0.13 -0.04 6.97 6.85 1ohfA1 GLN 324 HE22 0.01 0.03 -0.18 -0.04 7.69 7.52 1ohfA1 PHE 325 H 0.16 0.38 0.06 -0.55 8.34 8.39 1ohfA1 PHE 325 HA 0.04 -0.03 0.48 -0.75 4.62 4.36 1ohfA1 PHE 325 HB2 -0.08 0.20 -0.12 -0.04 3.15 3.10 1ohfA1 PHE 325 HB3 0.05 -0.01 0.17 -0.04 3.06 3.22 1ohfA1 PHE 325 HD2 0.03 -0.06 -0.10 -0.04 7.28 7.12 1ohfA1 PHE 325 HE2 -0.35 -0.01 -0.17 -0.04 7.38 6.80 1ohfA1 PHE 325 HZ -1.08 -0.05 -0.17 -0.04 7.32 5.98 1ohfA1 GLN 326 H -0.40 0.24 0.26 -0.55 8.47 8.03 1ohfA1 GLN 326 HA -0.15 0.31 0.90 -0.75 4.36 4.66 1ohfA1 GLN 326 HB2 -0.14 0.07 -0.22 -0.04 2.15 1.83 1ohfA1 GLN 326 HB3 -0.17 -0.09 -0.12 -0.04 2.02 1.61 1ohfA1 GLN 326 HG2 -0.05 0.16 0.17 -0.04 2.40 2.64 1ohfA1 GLN 326 HG3 -0.03 -0.03 -0.13 -0.04 2.39 2.16 1ohfA1 GLN 326 HE21 -0.03 -0.10 -0.09 -0.04 6.97 6.71 1ohfA1 GLN 326 HE22 -0.02 0.01 -0.14 -0.04 7.69 7.50 1ohfA1 TRP 327 H -0.00 0.68 0.37 -0.55 7.97 8.47 1ohfA1 TRP 327 HA -0.08 0.33 1.11 -0.75 4.62 5.23 1ohfA1 TRP 327 HB2 -0.29 -0.04 0.02 -0.04 3.23 2.88 1ohfA1 TRP 327 HB3 0.07 -0.05 0.02 -0.04 3.23 3.23 1ohfA1 TRP 327 HD1 -1.65 -0.07 -0.30 -0.04 7.22 5.16 1ohfA1 TRP 327 HE1 -0.45 0.32 0.05 -0.04 10.20 10.08 1ohfA1 TRP 327 HE3 0.19 -0.10 -0.37 -0.04 7.59 7.26 1ohfA1 TRP 327 HZ2 0.04 0.15 -0.34 -0.04 7.44 7.25 1ohfA1 TRP 327 HZ3 0.13 0.15 -0.31 -0.04 7.13 7.05 1ohfA1 TRP 327 HH2 0.06 0.01 -0.13 -0.04 7.19 7.08 1ohfA1 ARG 328 H 0.43 0.30 0.42 -0.55 8.46 9.05 1ohfA1 ARG 328 HA 0.42 0.25 0.80 -0.75 4.34 5.05 1ohfA1 ARG 328 HB2 0.04 -0.00 0.14 -0.04 1.90 2.04 1ohfA1 ARG 328 HB3 0.07 0.05 -0.13 -0.04 1.80 1.75 1ohfA1 ARG 328 HG2 0.04 0.08 -0.05 -0.04 1.67 1.69 1ohfA1 ARG 328 HG3 0.02 -0.06 -0.27 -0.04 1.67 1.33 1ohfA1 ARG 328 HD2 -0.04 0.02 -0.13 -0.04 3.22 3.03 1ohfA1 ARG 328 HD3 -0.05 0.02 -0.11 -0.04 3.22 3.04 1ohfA1 HIS 329 H -0.09 0.50 0.34 -0.55 8.41 8.61 1ohfA1 HIS 329 HA -0.10 0.15 0.55 -0.75 4.63 4.47 1ohfA1 HIS 329 HB2 -0.40 -0.06 -0.04 -0.04 3.26 2.72 1ohfA1 HIS 329 HB3 -0.72 0.06 -0.36 -0.04 3.20 2.14 1ohfA1 HIS 329 HD2 -0.81 0.03 -0.09 -0.04 6.97 6.06 1ohfA1 HIS 329 HE1 -0.14 0.01 -0.70 -0.04 7.75 6.87 1ohfA1 GLY 330 H -0.07 0.17 0.08 -0.55 8.43 8.06 1ohfA1 GLY 330 HA2 -0.31 0.20 0.90 -0.51 4.01 4.28 1ohfA1 GLY 330 HA3 -0.18 0.05 0.34 -0.51 4.01 3.70 1ohfA1 GLY 331 H 0.29 0.11 -0.25 -0.55 8.43 8.03 1ohfA1 GLY 331 HA2 -0.01 0.07 0.53 -0.51 4.01 4.10 1ohfA1 GLY 331 HA3 0.09 0.19 0.29 -0.51 4.01 4.07 1ohfA1 PHE 332 H 0.35 0.17 0.19 -0.55 8.34 8.50 1ohfA1 PHE 332 HA 0.01 0.02 0.55 -0.75 4.62 4.44 1ohfA1 PHE 332 HB2 0.00 0.03 0.11 -0.04 3.15 3.25 1ohfA1 PHE 332 HB3 0.00 -0.04 0.15 -0.04 3.06 3.13 1ohfA1 PHE 332 HD2 -0.00 -0.04 0.11 -0.04 7.28 7.31 1ohfA1 PHE 332 HE2 -0.01 0.01 0.04 -0.04 7.38 7.38 1ohfA1 PHE 332 HZ -0.01 0.02 0.03 -0.04 7.32 7.32 1ohfA1 ASP 333 H 0.14 0.10 -0.17 -0.55 8.40 7.92 1ohfA1 ASP 333 HA 0.08 0.09 0.74 -0.75 4.63 4.79 1ohfA1 ASP 333 HB2 0.08 -0.07 -0.10 -0.04 2.71 2.58 1ohfA1 ASP 333 HB3 0.04 0.11 -0.04 -0.04 2.70 2.76 1ohfA1 ALA 334 H 0.03 0.05 0.00 -0.55 8.40 7.94 1ohfA1 ALA 334 HA -0.25 0.10 0.24 -0.75 4.34 3.67 1ohfA1 ALA 334 HB3 0.03 0.08 -0.06 -0.04 1.41 1.41 1ohfA1 PRO 335 HA -0.21 0.06 0.46 -0.51 4.44 4.23 1ohfA1 PRO 335 HB2 -0.46 0.13 -0.08 -0.04 2.28 1.83 1ohfA1 PRO 335 HB3 -0.44 0.16 -0.26 -0.04 2.02 1.44 1ohfA1 PRO 335 HG2 -2.27 0.03 -0.16 -0.04 2.03 -0.40 1ohfA1 PRO 335 HG3 -1.13 -0.10 -0.17 -0.04 2.03 0.59 1ohfA1 PRO 335 HD2 -0.74 0.13 0.11 -0.04 3.68 3.14 1ohfA1 PRO 335 HD3 -1.78 0.10 0.07 -0.04 3.65 2.01 1ohfA1 THR 336 H -0.04 0.10 0.16 -0.55 8.28 7.96 1ohfA1 THR 336 HA 0.03 0.14 0.52 -0.75 4.39 4.33 1ohfA1 THR 336 HB 0.03 -0.02 0.08 -0.04 4.32 4.36 1ohfA1 THR 336 HG23 0.00 0.00 0.05 -0.04 1.22 1.24 1ohfA1 GLY 337 H 0.06 -0.02 -0.11 -0.55 8.43 7.81 1ohfA1 GLY 337 HA2 0.10 0.04 0.47 -0.51 4.01 4.11 1ohfA1 GLY 337 HA3 0.16 0.04 0.28 -0.51 4.01 3.98 1ohfA1 VAL 338 H 0.09 0.13 0.24 -0.55 8.24 8.15 1ohfA1 VAL 338 HA 0.04 0.27 1.01 -0.75 4.13 4.70 1ohfA1 VAL 338 HB 0.02 -0.02 -0.05 -0.04 2.12 2.03 1ohfA1 VAL 338 HG13 -0.04 -0.01 -0.28 -0.04 0.97 0.59 1ohfA1 VAL 338 HG23 -0.05 0.01 -0.17 -0.04 0.95 0.70 1ohfA1 ILE 339 H -0.36 0.64 0.35 -0.55 8.25 8.33 1ohfA1 ILE 339 HA -0.36 0.29 0.97 -0.75 4.18 4.34 1ohfA1 ILE 339 HB -0.36 -0.10 0.13 -0.04 1.89 1.51 1ohfA1 ILE 339 HG12 -0.99 -0.01 -0.14 -0.04 1.49 0.30 1ohfA1 ILE 339 HG13 -1.46 0.10 0.05 -0.04 1.21 -0.14 1ohfA1 ILE 339 HG23 -1.27 0.00 -0.18 -0.04 0.93 -0.57 1ohfA1 ILE 339 HD13 -1.22 -0.01 -0.10 -0.04 0.88 -0.50 1ohfA1 THR 340 H -0.11 0.87 0.47 -0.55 8.28 8.96 1ohfA1 THR 340 HA 0.00 0.24 1.06 -0.75 4.39 4.93 1ohfA1 THR 340 HB 0.00 0.00 0.02 -0.04 4.32 4.30 1ohfA1 THR 340 HG23 -0.03 0.02 -0.11 -0.04 1.22 1.06 1ohfA1 TYR 341 H 0.16 0.89 0.42 -0.55 8.29 9.20 1ohfA1 TYR 341 HA 0.12 0.04 0.87 -0.75 4.56 4.84 1ohfA1 TYR 341 HB2 0.30 0.01 -0.23 -0.04 3.06 3.10 1ohfA1 TYR 341 HB3 0.27 0.01 -0.00 -0.04 2.98 3.21 1ohfA1 TYR 341 HD2 0.28 -0.07 -0.38 -0.04 7.15 6.94 1ohfA1 TYR 341 HE2 0.02 0.02 -0.23 -0.04 6.85 6.62 1ohfA1 THR 342 H -0.32 0.17 0.10 -0.55 8.28 7.68 1ohfA1 THR 342 HA -0.09 0.29 1.08 -0.75 4.39 4.91 1ohfA1 THR 342 HB -0.15 -0.05 0.09 -0.04 4.32 4.16 1ohfA1 THR 342 HG23 -0.06 0.04 -0.12 -0.04 1.22 1.04 1ohfA1 ILE 343 H -0.05 0.36 0.06 -0.55 8.25 8.07 1ohfA1 ILE 343 HA -0.13 0.08 0.31 -0.75 4.18 3.68 1ohfA1 ILE 343 HB 0.03 -0.01 0.01 -0.04 1.89 1.88 1ohfA1 ILE 343 HG12 0.10 0.02 -0.12 -0.04 1.49 1.46 1ohfA1 ILE 343 HG13 0.18 -0.11 -0.17 -0.04 1.21 1.07 1ohfA1 ILE 343 HG23 0.09 0.05 -0.22 -0.04 0.93 0.81 1ohfA1 ILE 343 HD13 0.40 0.00 -0.15 -0.04 0.88 1.09 1ohfA1 PRO 344 HA -0.06 0.01 0.49 -0.51 4.44 4.38 1ohfA1 PRO 344 HB2 -0.01 0.10 0.01 -0.04 2.28 2.34 1ohfA1 PRO 344 HB3 -0.03 -0.02 0.16 -0.04 2.02 2.09 1ohfA1 PRO 344 HG2 -0.27 0.07 0.08 -0.04 2.03 1.86 1ohfA1 PRO 344 HG3 -0.26 0.09 0.10 -0.04 2.03 1.91 1ohfA1 PRO 344 HD2 -0.39 0.06 0.14 -0.04 3.68 3.45 1ohfA1 PRO 344 HD3 -0.44 0.12 0.18 -0.04 3.65 3.47 1ohfA1 ARG 345 H 0.05 0.10 0.19 -0.55 8.46 8.25 1ohfA1 ARG 345 HA 0.06 0.01 0.56 -0.75 4.34 4.21 1ohfA1 ARG 345 HB2 0.03 0.03 0.15 -0.04 1.90 2.07 1ohfA1 ARG 345 HB3 0.02 -0.00 0.08 -0.04 1.80 1.85 1ohfA1 ARG 345 HG2 0.01 -0.00 0.05 -0.04 1.67 1.69 1ohfA1 ARG 345 HG3 0.01 0.00 0.06 -0.04 1.67 1.70 1ohfA1 ARG 345 HD2 0.01 0.02 0.04 -0.04 3.22 3.24 1ohfA1 ARG 345 HD3 0.01 -0.00 0.03 -0.04 3.22 3.22 1ohfA1 GLY 346 H 0.00 0.09 0.18 -0.55 8.43 8.15 1ohfA1 GLY 346 HA2 -0.11 -0.04 0.36 -0.51 4.01 3.70 1ohfA1 GLY 346 HA3 -0.17 0.18 0.52 -0.51 4.01 4.03 1ohfA1 TYR 347 H 0.11 0.13 -0.26 -0.55 8.29 7.72 1ohfA1 TYR 347 HA -0.03 0.17 0.91 -0.75 4.56 4.86 1ohfA1 TYR 347 HB2 -0.04 0.19 -0.02 -0.04 3.06 3.15 1ohfA1 TYR 347 HB3 -0.07 -0.06 -0.03 -0.04 2.98 2.77 1ohfA1 TYR 347 HD2 -0.17 0.03 -0.35 -0.04 7.15 6.62 1ohfA1 TYR 347 HE2 -0.14 0.02 -0.04 -0.04 6.85 6.65 1ohfA1 THR 348 H 0.02 0.11 -0.03 -0.55 8.28 7.82 1ohfA1 THR 348 HA 0.11 0.20 0.93 -0.75 4.39 4.88 1ohfA1 THR 348 HB 0.06 0.07 0.12 -0.04 4.32 4.53 1ohfA1 THR 348 HG23 0.03 -0.01 0.02 -0.04 1.22 1.22 1ohfA1 MET 349 H 0.24 0.44 0.19 -0.55 8.47 8.80 1ohfA1 MET 349 HA 0.29 0.28 0.80 -0.75 4.52 5.14 1ohfA1 MET 349 HB2 0.61 -0.13 0.05 -0.04 2.15 2.65 1ohfA1 MET 349 HB3 0.60 0.03 -0.03 -0.04 2.03 2.60 1ohfA1 MET 349 HG2 0.26 0.16 -0.16 -0.04 2.63 2.84 1ohfA1 MET 349 HG3 0.31 0.01 -0.12 -0.04 2.56 2.72 1ohfA1 MET 349 HE3 0.14 -0.00 -0.19 -0.04 2.10 2.01 1ohfA1 GLN 350 H 0.42 0.56 0.41 -0.55 8.47 9.32 1ohfA1 GLN 350 HA 0.37 0.16 0.92 -0.75 4.36 5.05 1ohfA1 GLN 350 HB2 0.37 -0.02 -0.02 -0.04 2.15 2.44 1ohfA1 GLN 350 HB3 0.42 0.01 -0.07 -0.04 2.02 2.35 1ohfA1 GLN 350 HG2 0.18 -0.03 -0.28 -0.04 2.40 2.24 1ohfA1 GLN 350 HG3 0.15 0.02 -0.27 -0.04 2.39 2.24 1ohfA1 GLN 350 HE21 0.09 0.01 -0.17 -0.04 6.97 6.86 1ohfA1 GLN 350 HE22 0.10 -0.05 -0.23 -0.04 7.69 7.47 1ohfA1 TYR 351 H 0.03 0.53 0.24 -0.55 8.29 8.54 1ohfA1 TYR 351 HA -0.43 0.32 1.07 -0.75 4.56 4.77 1ohfA1 TYR 351 HB2 -0.98 0.04 0.03 -0.04 3.06 2.10 1ohfA1 TYR 351 HB3 -0.54 -0.04 -0.10 -0.04 2.98 2.26 1ohfA1 TYR 351 HD2 0.01 0.05 -0.32 -0.04 7.15 6.85 1ohfA1 TYR 351 HE2 -0.05 -0.00 -0.07 -0.04 6.85 6.69 1ohfA1 PHE 352 H -0.34 0.62 0.23 -0.55 8.34 8.30 1ohfA1 PHE 352 HA -1.05 0.19 0.83 -0.75 4.62 3.83 1ohfA1 PHE 352 HB2 -2.86 0.03 -0.12 -0.04 3.15 0.16 1ohfA1 PHE 352 HB3 -0.78 -0.05 0.15 -0.04 3.06 2.35 1ohfA1 PHE 352 HD2 -0.99 -0.03 -0.25 -0.04 7.28 5.97 1ohfA1 PHE 352 HE2 -0.17 0.06 -0.32 -0.04 7.38 6.91 1ohfA1 PHE 352 HZ -0.10 0.06 -0.10 -0.04 7.32 7.13 1ohfA1 ASP 353 H -0.69 0.64 0.23 -0.55 8.40 8.04 1ohfA1 ASP 353 HA -0.14 0.10 0.67 -0.75 4.63 4.51 1ohfA1 ASP 353 HB2 0.10 0.10 0.10 -0.04 2.71 2.96 1ohfA1 ASP 353 HB3 -0.29 0.07 0.22 -0.04 2.70 2.66 1ohfA1 THR 354 H -0.30 0.30 0.27 -0.55 8.28 7.99 1ohfA1 THR 354 HA -0.54 0.08 0.39 -0.75 4.39 3.56 1ohfA1 THR 354 HB -0.05 0.04 0.06 -0.04 4.32 4.33 1ohfA1 THR 354 HG23 0.10 0.04 0.07 -0.04 1.22 1.38 1ohfA1 THR 355 H -0.16 0.03 -0.23 -0.55 8.28 7.37 1ohfA1 THR 355 HA -0.07 0.10 0.43 -0.75 4.39 4.10 1ohfA1 THR 355 HB -0.08 -0.08 0.08 -0.04 4.32 4.20 1ohfA1 THR 355 HG23 -0.05 0.02 -0.17 -0.04 1.22 0.99 1ohfA1 THR 356 H -0.19 0.08 -0.21 -0.55 8.28 7.42 1ohfA1 THR 356 HA -0.07 0.22 0.80 -0.75 4.39 4.58 1ohfA1 THR 356 HB -0.06 0.02 0.07 -0.04 4.32 4.30 1ohfA1 THR 356 HG23 -0.06 -0.02 -0.10 -0.04 1.22 1.00 1ohfA1 ASN 357 H -0.34 0.09 -0.16 -0.55 8.53 7.58 1ohfA1 ASN 357 HA -0.70 -0.04 0.23 -0.75 4.76 3.50 1ohfA1 ASN 357 HB2 0.02 0.11 -0.07 -0.04 2.88 2.90 1ohfA1 ASN 357 HB3 0.20 -0.05 0.13 -0.04 2.79 3.02 1ohfA1 ASN 357 HD21 0.01 0.00 -0.05 -0.04 7.03 6.95 1ohfA1 ASN 357 HD22 0.01 -0.01 -0.18 -0.04 7.74 7.52 1ohfA1 GLU 358 H -0.63 0.29 0.01 -0.55 8.60 7.72 1ohfA1 GLU 358 HA 0.13 0.12 0.64 -0.75 4.29 4.42 1ohfA1 GLU 358 HB2 -0.11 -0.10 -0.15 -0.04 2.09 1.68 1ohfA1 GLU 358 HB3 0.01 0.06 -0.03 -0.04 1.99 1.98 1ohfA1 GLU 358 HG2 0.05 -0.02 0.04 -0.04 2.34 2.37 1ohfA1 GLU 358 HG3 -0.02 0.34 -0.65 -0.04 2.34 1.97 1ohfA1 TRP 359 H 0.37 0.15 0.11 -0.55 7.97 8.06 1ohfA1 TRP 359 HA -0.04 0.22 0.72 -0.75 4.62 4.76 1ohfA1 TRP 359 HB2 0.04 -0.02 0.06 -0.04 3.23 3.26 1ohfA1 TRP 359 HB3 0.02 0.03 -0.10 -0.04 3.23 3.14 1ohfA1 TRP 359 HD1 0.11 -0.01 -0.04 -0.04 7.22 7.24 1ohfA1 TRP 359 HE1 -0.17 0.03 -0.12 -0.04 10.20 9.89 1ohfA1 TRP 359 HE3 0.06 -0.01 -0.53 -0.04 7.59 7.07 1ohfA1 TRP 359 HZ2 -0.20 0.02 -0.14 -0.04 7.44 7.08 1ohfA1 TRP 359 HZ3 0.13 -0.03 -0.54 -0.04 7.13 6.66 1ohfA1 TRP 359 HH2 0.07 0.05 -0.32 -0.04 7.19 6.95 1ohfA1 ASN 360 H -0.30 0.64 0.38 -0.55 8.53 8.71 1ohfA1 ASN 360 HA -0.02 0.13 0.88 -0.75 4.76 5.00 1ohfA1 ASN 360 HB2 -0.74 0.02 0.05 -0.04 2.88 2.16 1ohfA1 ASN 360 HB3 -0.08 -0.00 0.10 -0.04 2.79 2.77 1ohfA1 ASN 360 HD21 -0.22 -0.04 -0.07 -0.04 7.03 6.65 1ohfA1 ASN 360 HD22 -0.65 -0.03 -0.01 -0.04 7.74 7.01 1ohfA1 GLY 361 H 0.05 0.09 0.14 -0.55 8.43 8.16 1ohfA1 GLY 361 HA2 0.17 0.12 0.47 -0.51 4.01 4.25 1ohfA1 GLY 361 HA3 0.11 0.01 0.32 -0.51 4.01 3.94 1ohfA1 PHE 362 H 0.33 0.44 0.34 -0.55 8.34 8.89 1ohfA1 PHE 362 HA 0.29 0.17 0.88 -0.75 4.62 5.21 1ohfA1 PHE 362 HB2 0.49 -0.04 -0.20 -0.04 3.15 3.35 1ohfA1 PHE 362 HB3 0.41 0.01 -0.27 -0.04 3.06 3.17 1ohfA1 PHE 362 HD2 0.28 -0.00 -0.17 -0.04 7.28 7.35 1ohfA1 PHE 362 HE2 0.03 -0.01 -0.18 -0.04 7.38 7.18 1ohfA1 PHE 362 HZ -0.25 -0.01 -0.20 -0.04 7.32 6.81 1ohfA1 ALA 363 H 0.35 0.44 0.29 -0.55 8.40 8.93 1ohfA1 ALA 363 HA -0.04 0.06 0.52 -0.75 4.34 4.13 1ohfA1 ALA 363 HB3 -0.01 0.04 -0.07 -0.04 1.41 1.33 1ohfA1 ASN 364 H 0.03 0.18 0.22 -0.55 8.53 8.41 1ohfA1 ASN 364 HA 0.10 0.21 1.06 -0.75 4.76 5.38 1ohfA1 ASN 364 HB2 0.03 0.02 0.03 -0.04 2.88 2.93 1ohfA1 ASN 364 HB3 0.04 0.03 0.14 -0.04 2.79 2.96 1ohfA1 ASN 364 HD21 0.05 -0.02 -0.06 -0.04 7.03 6.97 1ohfA1 ASN 364 HD22 0.05 -0.00 0.04 -0.04 7.74 7.78 1ohfA1 PRO 365 HA 0.04 0.32 0.28 -0.51 4.44 4.57 1ohfA1 PRO 365 HB2 0.02 0.01 -0.03 -0.04 2.28 2.24 1ohfA1 PRO 365 HB3 0.06 0.02 0.12 -0.04 2.02 2.18 1ohfA1 PRO 365 HG2 0.02 0.05 0.08 -0.04 2.03 2.13 1ohfA1 PRO 365 HG3 0.02 -0.08 0.08 -0.04 2.03 2.01 1ohfA1 PRO 365 HD2 0.05 0.04 0.20 -0.04 3.68 3.93 1ohfA1 PRO 365 HD3 0.07 0.13 -0.12 -0.04 3.65 3.68 1ohfA1 ASP 366 H -0.02 0.86 0.24 -0.55 8.40 8.94 1ohfA1 ASP 366 HA -0.03 -0.00 0.36 -0.75 4.63 4.20 1ohfA1 ASP 366 HB2 -0.00 0.33 0.21 -0.04 2.71 3.21 1ohfA1 ASP 366 HB3 -0.01 -0.06 0.13 -0.04 2.70 2.72 1ohfA1 ASP 367 H 0.00 0.55 -0.39 -0.55 8.40 8.01 1ohfA1 ASP 367 HA -0.02 0.02 0.51 -0.75 4.63 4.38 1ohfA1 ASP 367 HB2 0.01 0.23 0.24 -0.04 2.71 3.15 1ohfA1 ASP 367 HB3 -0.04 0.00 0.13 -0.04 2.70 2.75 1ohfA1 VAL 368 H -0.05 0.14 0.26 -0.55 8.24 8.05 1ohfA1 VAL 368 HA -0.02 0.28 1.24 -0.75 4.13 4.88 1ohfA1 VAL 368 HB -0.04 -0.06 0.15 -0.04 2.12 2.13 1ohfA1 VAL 368 HG13 -0.03 -0.00 -0.17 -0.04 0.97 0.73 1ohfA1 VAL 368 HG23 -0.03 0.01 -0.12 -0.04 0.95 0.77 1ohfA1 VAL 369 H 0.03 0.85 0.43 -0.55 8.24 9.01 1ohfA1 VAL 369 HA -0.18 0.40 1.15 -0.75 4.13 4.75 1ohfA1 VAL 369 HB 0.10 -0.02 0.00 -0.04 2.12 2.16 1ohfA1 VAL 369 HG13 -0.47 0.00 -0.21 -0.04 0.97 0.25 1ohfA1 VAL 369 HG23 0.04 -0.03 -0.21 -0.04 0.95 0.72 1ohfA1 THR 370 H -0.34 0.50 0.37 -0.55 8.28 8.26 1ohfA1 THR 370 HA -0.19 0.38 1.28 -0.75 4.39 5.11 1ohfA1 THR 370 HB -0.13 -0.00 -0.03 -0.04 4.32 4.12 1ohfA1 THR 370 HG23 -0.07 -0.02 -0.15 -0.04 1.22 0.93 1ohfA1 PHE 371 H -0.05 0.64 0.38 -0.55 8.34 8.75 1ohfA1 PHE 371 HA -0.21 0.32 1.11 -0.75 4.62 5.08 1ohfA1 PHE 371 HB2 -0.45 -0.06 0.11 -0.04 3.15 2.71 1ohfA1 PHE 371 HB3 -0.26 0.01 -0.05 -0.04 3.06 2.72 1ohfA1 PHE 371 HD2 -0.32 0.05 -0.13 -0.04 7.28 6.84 1ohfA1 PHE 371 HE2 -0.78 0.00 -0.20 -0.04 7.38 6.36 1ohfA1 PHE 371 HZ -0.70 0.01 -0.19 -0.04 7.32 6.39 1ohfA1 GLY 372 H -0.04 0.51 0.35 -0.55 8.43 8.71 1ohfA1 GLY 372 HA2 0.06 0.18 0.95 -0.51 4.01 4.69 1ohfA1 GLY 372 HA3 0.04 0.05 0.30 -0.51 4.01 3.90 1ohfA1 GLN 373 H 0.36 0.32 0.21 -0.55 8.47 8.81 1ohfA1 GLN 373 HA 0.19 0.41 1.13 -0.75 4.36 5.33 1ohfA1 GLN 373 HB2 0.51 -0.04 -0.13 -0.04 2.15 2.45 1ohfA1 GLN 373 HB3 0.41 -0.00 0.04 -0.04 2.02 2.43 1ohfA1 GLN 373 HG2 0.16 -0.01 -0.32 -0.04 2.40 2.18 1ohfA1 GLN 373 HG3 0.22 -0.06 -0.17 -0.04 2.39 2.33 1ohfA1 GLN 373 HE21 0.25 0.56 -0.02 -0.04 6.97 7.72 1ohfA1 GLN 373 HE22 0.16 0.08 -0.07 -0.04 7.69 7.82 1ohfA1 THR 374 H 0.12 0.43 0.27 -0.55 8.28 8.55 1ohfA1 THR 374 HA 0.07 0.10 0.83 -0.75 4.39 4.64 1ohfA1 THR 374 HB 0.04 -0.05 0.02 -0.04 4.32 4.30 1ohfA1 THR 374 HG23 0.05 -0.00 -0.25 -0.04 1.22 0.99 1ohfA1 GLY 375 H 0.05 0.08 0.15 -0.55 8.43 8.16 1ohfA1 GLY 375 HA2 0.05 -0.05 0.38 -0.51 4.01 3.87 1ohfA1 GLY 375 HA3 0.05 0.32 0.76 -0.51 4.01 4.63 1ohfA1 GLY 376 H 0.05 0.19 -0.06 -0.55 8.43 8.06 1ohfA1 GLY 376 HA2 0.06 0.41 -0.02 -0.51 4.01 3.95 1ohfA1 GLY 376 HA3 0.08 0.15 0.71 -0.51 4.01 4.44 1ohfA1 ALA 377 H 0.06 -0.04 -0.18 -0.55 8.40 7.69 1ohfA1 ALA 377 HA 0.08 0.25 0.60 -0.75 4.34 4.52 1ohfA1 ALA 377 HB3 0.07 -0.05 0.10 -0.04 1.41 1.48 1ohfA1 ALA 378 H 0.09 0.08 0.23 -0.55 8.40 8.26 1ohfA1 ALA 378 HA 0.05 -0.02 0.37 -0.75 4.34 3.99 1ohfA1 ALA 378 HB3 0.03 0.03 0.04 -0.04 1.41 1.47 1ohfA1 GLY 379 H 0.04 0.24 -0.00 -0.55 8.43 8.16 1ohfA1 GLY 379 HA2 0.03 0.25 0.44 -0.51 4.01 4.22 1ohfA1 GLY 379 HA3 0.03 -0.11 0.35 -0.51 4.01 3.77 1ohfA1 THR 380 H 0.04 0.29 -0.79 -0.55 8.28 7.28 1ohfA1 THR 380 HA 0.03 0.03 0.53 -0.75 4.39 4.23 1ohfA1 THR 380 HB 0.03 -0.09 0.13 -0.04 4.32 4.35 1ohfA1 THR 380 HG23 0.03 0.03 0.03 -0.04 1.22 1.27 1ohfA1 ASN 381 H 0.04 0.02 0.15 -0.55 8.53 8.19 1ohfA1 ASN 381 HA 0.05 0.21 0.49 -0.75 4.76 4.76 1ohfA1 ASN 381 HB2 0.04 -0.08 0.07 -0.04 2.88 2.87 1ohfA1 ASN 381 HB3 0.05 0.06 -0.02 -0.04 2.79 2.84 1ohfA1 ASN 381 HD21 0.03 -0.00 0.02 -0.04 7.03 7.03 1ohfA1 ASN 381 HD22 0.03 -0.03 0.03 -0.04 7.74 7.73 1ohfA1 ALA 382 H 0.07 0.49 0.28 -0.55 8.40 8.69 1ohfA1 ALA 382 HA 0.08 0.13 0.62 -0.75 4.34 4.42 1ohfA1 ALA 382 HB3 0.11 0.01 -0.11 -0.04 1.41 1.38 1ohfA1 THR 383 H 0.09 0.47 0.19 -0.55 8.28 8.48 1ohfA1 THR 383 HA 0.08 0.32 1.17 -0.75 4.39 5.20 1ohfA1 THR 383 HB 0.06 0.00 0.14 -0.04 4.32 4.48 1ohfA1 THR 383 HG23 0.04 -0.01 -0.26 -0.04 1.22 0.95 1ohfA1 ILE 384 H 0.11 0.60 0.27 -0.55 8.25 8.68 1ohfA1 ILE 384 HA 0.14 0.31 0.91 -0.75 4.18 4.78 1ohfA1 ILE 384 HB 0.18 -0.08 0.06 -0.04 1.89 2.01 1ohfA1 ILE 384 HG12 0.18 -0.01 -0.19 -0.04 1.49 1.43 1ohfA1 ILE 384 HG13 0.23 -0.01 -0.16 -0.04 1.21 1.23 1ohfA1 ILE 384 HG23 0.22 -0.01 -0.20 -0.04 0.93 0.90 1ohfA1 ILE 384 HD13 0.30 0.01 -0.23 -0.04 0.88 0.92 1ohfA1 THR 385 H 0.04 0.72 0.37 -0.55 8.28 8.86 1ohfA1 THR 385 HA -0.04 0.20 1.17 -0.75 4.39 4.97 1ohfA1 THR 385 HB -0.05 0.04 -0.05 -0.04 4.32 4.23 1ohfA1 THR 385 HG23 0.01 -0.00 -0.26 -0.04 1.22 0.93 1ohfA1 ILE 386 H -0.13 0.67 0.28 -0.55 8.25 8.52 1ohfA1 ILE 386 HA -0.47 0.29 0.95 -0.75 4.18 4.21 1ohfA1 ILE 386 HB -0.19 -0.12 0.10 -0.04 1.89 1.64 1ohfA1 ILE 386 HG12 -0.52 0.04 -0.16 -0.04 1.49 0.81 1ohfA1 ILE 386 HG13 -0.25 -0.07 -0.26 -0.04 1.21 0.59 1ohfA1 ILE 386 HG23 -0.57 0.00 -0.15 -0.04 0.93 0.17 1ohfA1 ILE 386 HD13 -0.68 -0.01 -0.15 -0.04 0.88 0.00 1ohfA1 THR 387 H -0.36 0.61 0.33 -0.55 8.28 8.31 1ohfA1 THR 387 HA -0.15 0.18 1.21 -0.75 4.39 4.87 1ohfA1 THR 387 HB -0.13 0.03 -0.00 -0.04 4.32 4.18 1ohfA1 THR 387 HG23 -0.10 -0.01 -0.18 -0.04 1.22 0.89 1ohfA1 ALA 388 H -0.22 0.97 0.45 -0.55 8.40 9.06 1ohfA1 ALA 388 HA -0.25 0.27 1.03 -0.75 4.34 4.64 1ohfA1 ALA 388 HB3 -0.70 -0.03 0.07 -0.04 1.41 0.72 1ohfA1 PRO 389 HA -0.09 0.05 0.41 -0.51 4.44 4.31 1ohfA1 PRO 389 HB2 -0.09 -0.06 0.17 -0.04 2.28 2.26 1ohfA1 PRO 389 HB3 -0.06 0.02 0.13 -0.04 2.02 2.06 1ohfA1 PRO 389 HG2 -0.07 -0.07 0.22 -0.04 2.03 2.06 1ohfA1 PRO 389 HG3 -0.07 0.06 0.24 -0.04 2.03 2.22 1ohfA1 PRO 389 HD2 -0.19 0.05 0.26 -0.04 3.68 3.75 1ohfA1 PRO 389 HD3 -0.14 0.66 0.42 -0.04 3.65 4.54 1ohfA1 THR 390 H -0.12 0.09 -0.12 -0.55 8.28 7.58 1ohfA1 THR 390 HA -0.05 0.23 0.95 -0.75 4.39 4.77 1ohfA1 THR 390 HB -0.02 -0.02 0.11 -0.04 4.32 4.36 1ohfA1 THR 390 HG23 -0.03 -0.02 -0.07 -0.04 1.22 1.06 1ohfA1 VAL 391 H -0.16 0.30 -0.09 -0.55 8.24 7.74 1ohfA1 VAL 391 HA -0.06 0.15 0.81 -0.75 4.13 4.29 1ohfA1 VAL 391 HB -0.08 -0.02 -0.02 -0.04 2.12 1.95 1ohfA1 VAL 391 HG13 -0.12 -0.01 -0.11 -0.04 0.97 0.68 1ohfA1 VAL 391 HG23 0.09 -0.00 -0.25 -0.04 0.95 0.75 1ohfA1 THR 392 H -0.08 0.23 0.15 -0.55 8.28 8.04 1ohfA1 THR 392 HA -0.10 0.27 1.10 -0.75 4.39 4.91 1ohfA1 THR 392 HB -0.07 -0.06 0.12 -0.04 4.32 4.27 1ohfA1 THR 392 HG23 -0.07 0.01 -0.17 -0.04 1.22 0.94 1ohfA1 LEU 393 H -0.09 0.60 0.33 -0.55 8.37 8.66 1ohfA1 LEU 393 HA -0.14 0.13 0.88 -0.75 4.35 4.47 1ohfA1 LEU 393 HB2 -0.13 -0.02 0.02 -0.04 1.64 1.47 1ohfA1 LEU 393 HB3 -0.20 -0.00 0.08 -0.04 1.64 1.48 1ohfA1 LEU 393 HG -0.16 -0.04 -0.21 -0.04 1.64 1.18 1ohfA1 LEU 393 HD13 -0.36 0.00 -0.10 -0.04 0.93 0.43 1ohfA1 LEU 393 HD23 -0.79 0.02 -0.08 -0.04 0.89 0.01 1ohfA1 THR 394 H -0.07 0.21 0.21 -0.55 8.28 8.08 1ohfA1 THR 394 HA -0.03 0.23 1.02 -0.75 4.39 4.86 1ohfA1 THR 394 HB 0.01 0.07 -0.03 -0.04 4.32 4.33 1ohfA1 THR 394 HG23 -0.03 -0.02 -0.25 -0.04 1.22 0.88 1ohfA1 ILE 395 H 0.05 0.80 0.34 -0.55 8.25 8.89 1ohfA1 ILE 395 HA 0.06 0.14 0.94 -0.75 4.18 4.56 1ohfA1 ILE 395 HB 0.15 -0.04 -0.00 -0.04 1.89 1.96 1ohfA1 ILE 395 HG12 0.10 0.05 -0.21 -0.04 1.49 1.38 1ohfA1 ILE 395 HG13 0.07 -0.12 -0.42 -0.04 1.21 0.70 1ohfA1 ILE 395 HG23 0.12 0.03 -0.22 -0.04 0.93 0.82 1ohfA1 ILE 395 HD13 0.34 0.02 -0.19 -0.04 0.88 1.01 1ohfA1 LEU 396 H 0.06 0.17 0.16 -0.55 8.37 8.23 1ohfA1 LEU 396 HA 0.07 0.31 0.99 -0.75 4.35 4.96 1ohfA1 LEU 396 HB2 0.04 -0.04 0.04 -0.04 1.64 1.64 1ohfA1 LEU 396 HB3 0.05 -0.02 0.10 -0.04 1.64 1.73 1ohfA1 LEU 396 HG 0.04 -0.05 -0.04 -0.04 1.64 1.55 1ohfA1 LEU 396 HD13 0.05 0.00 -0.20 -0.04 0.93 0.75 1ohfA1 LEU 396 HD23 0.05 0.09 -0.03 -0.04 0.89 0.96 1ohfA1 ALA 397 H 0.09 0.70 0.25 -0.55 8.40 8.90 1ohfA1 ALA 397 HA 0.10 0.13 0.99 -0.75 4.34 4.81 1ohfA1 ALA 397 HB3 0.11 0.01 -0.10 -0.04 1.41 1.39 1ohfA1 THR 398 H 0.09 0.12 0.10 -0.55 8.28 8.04 1ohfA1 THR 398 HA 0.06 0.05 0.60 -0.75 4.39 4.34 1ohfA1 THR 398 HB 0.08 0.01 0.04 -0.04 4.32 4.42 1ohfA1 THR 398 HG23 0.05 0.07 0.02 -0.04 1.22 1.32 1ohfA1 THR 399 H 0.04 0.05 0.11 -0.55 8.28 7.93 1ohfA1 THR 399 HA 0.04 0.17 0.43 -0.75 4.39 4.27 1ohfA1 THR 399 HB 0.00 -0.02 -0.01 -0.04 4.32 4.26 1ohfA1 THR 399 HG23 0.03 0.02 0.17 -0.04 1.22 1.39 1ohfA1 THR 400 H -0.00 0.55 0.16 -0.55 8.28 8.43 1ohfA1 THR 400 HA -0.11 0.21 0.30 -0.75 4.39 4.04 1ohfA1 THR 400 HB -0.66 0.04 0.15 -0.04 4.32 3.80 1ohfA1 THR 400 HG23 -0.14 0.03 0.01 -0.04 1.22 1.08 1ohfA1 SER 401 H 0.21 0.46 0.13 -0.55 8.46 8.72 1ohfA1 SER 401 HA 0.41 0.11 0.85 -0.75 4.49 5.10 1ohfA1 SER 401 HB2 0.21 -0.13 0.04 -0.04 3.95 4.03 1ohfA1 SER 401 HB3 0.15 0.15 -0.18 -0.04 3.93 4.01 1ohfA1 ALA 402 H 0.50 0.16 0.16 -0.55 8.40 8.67 1ohfA1 ALA 402 HA 0.16 0.17 1.05 -0.75 4.34 4.97 1ohfA1 ALA 402 HB3 0.00 0.01 -0.02 -0.04 1.41 1.36 1ohfA1 ALA 403 H 0.24 0.08 0.03 -0.55 8.40 8.20 1ohfA1 ALA 403 HA 0.04 0.22 1.00 -0.75 4.34 4.85 1ohfA1 ALA 403 HB3 0.13 0.02 0.08 -0.04 1.41 1.59 1ohfA1 ASN 404 H 0.07 0.34 -0.09 -0.55 8.53 8.31 1ohfA1 ASN 404 HA 0.10 0.15 0.91 -0.75 4.76 5.16 1ohfA1 ASN 404 HB2 0.09 0.06 0.26 -0.04 2.88 3.25 1ohfA1 ASN 404 HB3 0.11 -0.01 0.04 -0.04 2.79 2.88 1ohfA1 ASN 404 HD21 0.14 -0.05 -0.11 -0.04 7.03 6.97 1ohfA1 ASN 404 HD22 0.11 0.46 -0.05 -0.04 7.74 8.22 1ohfA1 VAL 405 H 0.10 0.22 0.08 -0.55 8.24 8.09 1ohfA1 VAL 405 HA 0.15 0.43 1.33 -0.75 4.13 5.28 1ohfA1 VAL 405 HB 0.09 -0.02 -0.23 -0.04 2.12 1.91 1ohfA1 VAL 405 HG13 0.10 -0.01 -0.08 -0.04 0.97 0.95 1ohfA1 VAL 405 HG23 0.18 0.01 -0.29 -0.04 0.95 0.81 1ohfA1 ILE 406 H 0.28 0.61 0.37 -0.55 8.25 8.96 1ohfA1 ILE 406 HA 0.08 0.13 0.87 -0.75 4.18 4.50 1ohfA1 ILE 406 HB 0.32 0.01 0.11 -0.04 1.89 2.28 1ohfA1 ILE 406 HG12 0.01 0.03 0.01 -0.04 1.49 1.50 1ohfA1 ILE 406 HG13 0.12 -0.00 -0.21 -0.04 1.21 1.08 1ohfA1 ILE 406 HG23 -0.27 0.00 -0.13 -0.04 0.93 0.49 1ohfA1 ILE 406 HD13 -0.05 0.00 -0.17 -0.04 0.88 0.62 1ohfA1 ASN 407 H 0.04 0.17 0.18 -0.55 8.53 8.38 1ohfA1 ASN 407 HA 0.34 0.11 0.87 -0.75 4.76 5.33 1ohfA1 ASN 407 HB2 0.12 0.02 0.06 -0.04 2.88 3.04 1ohfA1 ASN 407 HB3 -0.01 -0.06 0.08 -0.04 2.79 2.76 1ohfA1 ASN 407 HD21 0.26 0.05 -0.03 -0.04 7.03 7.27 1ohfA1 ASN 407 HD22 0.10 -0.04 -0.04 -0.04 7.74 7.71 1ohfA1 PHE 408 H 0.66 0.16 0.04 -0.55 8.34 8.64 1ohfA1 PHE 408 HA 0.56 0.29 1.09 -0.75 4.62 5.81 1ohfA1 PHE 408 HB2 0.67 0.33 0.01 -0.04 3.15 4.12 1ohfA1 PHE 408 HB3 0.49 -0.06 0.07 -0.04 3.06 3.52 1ohfA1 PHE 408 HD2 0.14 -0.00 -0.20 -0.04 7.28 7.18 1ohfA1 PHE 408 HE2 -1.53 -0.03 -0.16 -0.04 7.38 5.62 1ohfA1 PHE 408 HZ -0.80 -0.04 -0.14 -0.04 7.32 6.30 1ohfA1 ARG 409 H 0.60 0.42 0.31 -0.55 8.46 9.25 1ohfA1 ARG 409 HA 0.31 0.27 0.68 -0.75 4.34 4.84 1ohfA1 ARG 409 HB2 -0.31 0.09 -0.17 -0.04 1.90 1.47 1ohfA1 ARG 409 HB3 -0.44 -0.10 -0.26 -0.04 1.80 0.95 1ohfA1 ARG 409 HG2 -0.10 -0.01 -0.73 -0.04 1.67 0.78 1ohfA1 ARG 409 HG3 -0.30 0.24 -0.25 -0.04 1.67 1.32 1ohfA1 ARG 409 HD2 -0.58 -0.09 -0.21 -0.04 3.22 2.29 1ohfA1 ARG 409 HD3 -0.38 -0.03 -0.23 -0.04 3.22 2.53 1ohfA1 ASN 410 H 0.25 0.68 0.08 -0.55 8.53 8.98 1ohfA1 ASN 410 HA 0.13 0.17 0.80 -0.75 4.76 5.11 1ohfA1 ASN 410 HB2 0.14 0.04 -0.09 -0.04 2.88 2.92 1ohfA1 ASN 410 HB3 0.18 0.05 0.09 -0.04 2.79 3.08 1ohfA1 ASN 410 HD21 -0.50 0.44 0.09 -0.04 7.03 7.02 1ohfA1 ASN 410 HD22 -0.22 0.01 -0.07 -0.04 7.74 7.43 1ohfA1 LEU 411 H 0.03 0.61 0.25 -0.55 8.37 8.72 1ohfA1 LEU 411 HA -0.08 0.10 0.55 -0.75 4.35 4.17 1ohfA1 LEU 411 HB2 -0.01 0.00 0.10 -0.04 1.64 1.70 1ohfA1 LEU 411 HB3 -0.04 -0.03 0.09 -0.04 1.64 1.61 1ohfA1 LEU 411 HG 0.01 0.09 -0.05 -0.04 1.64 1.65 1ohfA1 LEU 411 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.82 1ohfA1 LEU 411 HD23 -0.11 0.00 -0.12 -0.04 0.89 0.62 1ohfA1 ASP 412 H -0.08 -0.02 -0.20 -0.55 8.40 7.56 1ohfA1 ASP 412 HA -0.10 0.11 0.67 -0.75 4.63 4.55 1ohfA1 ASP 412 HB2 -0.18 0.11 0.00 -0.04 2.71 2.61 1ohfA1 ASP 412 HB3 -0.17 0.14 0.15 -0.04 2.70 2.78 1ohfA1 ALA 413 H -0.14 0.04 0.19 -0.55 8.40 7.94 1ohfA1 ALA 413 HA -0.25 0.23 0.67 -0.75 4.34 4.24 1ohfA1 ALA 413 HB3 -0.12 -0.02 0.09 -0.04 1.41 1.32 1ohfA1 GLU 414 H -0.27 0.63 0.47 -0.55 8.60 8.89 1ohfA1 GLU 414 HA -0.08 0.16 0.83 -0.75 4.29 4.45 1ohfA1 GLU 414 HB2 0.02 -0.03 -0.03 -0.04 2.09 2.00 1ohfA1 GLU 414 HB3 0.19 0.01 0.00 -0.04 1.99 2.15 1ohfA1 GLU 414 HG2 -0.21 0.09 -0.04 -0.04 2.34 2.14 1ohfA1 GLU 414 HG3 -0.16 -0.00 -0.38 -0.04 2.34 1.76 1ohfA1 THR 415 H 0.08 0.31 0.15 -0.55 8.28 8.27 1ohfA1 THR 415 HA 0.13 0.41 0.91 -0.75 4.39 5.08 1ohfA1 THR 415 HB 0.04 0.04 0.11 -0.04 4.32 4.47 1ohfA1 THR 415 HG23 0.02 -0.04 -0.10 -0.04 1.22 1.06 1ohfA1 THR 416 H 0.12 0.46 0.27 -0.55 8.28 8.58 1ohfA1 THR 416 HA 0.09 0.17 0.90 -0.75 4.39 4.80 1ohfA1 THR 416 HB 0.23 -0.05 0.14 -0.04 4.32 4.60 1ohfA1 THR 416 HG23 0.18 -0.01 -0.14 -0.04 1.22 1.21 1ohfA1 ALA 417 H 0.13 0.13 0.15 -0.55 8.40 8.25 1ohfA1 ALA 417 HA 0.01 0.02 0.56 -0.75 4.34 4.18 1ohfA1 ALA 417 HB3 0.03 0.01 0.11 -0.04 1.41 1.52 1ohfA1 ALA 418 H -0.04 0.04 0.17 -0.55 8.40 8.03 1ohfA1 ALA 418 HA -0.11 0.05 0.39 -0.75 4.34 3.91 1ohfA1 ALA 418 HB3 -0.06 -0.01 0.07 -0.04 1.41 1.38 1ohfA1 SER 419 H -0.20 0.13 0.20 -0.55 8.46 8.04 1ohfA1 SER 419 HA -0.10 0.33 0.82 -0.75 4.49 4.78 1ohfA1 SER 419 HB2 -0.84 0.04 -0.13 -0.04 3.95 2.98 1ohfA1 SER 419 HB3 -0.60 -0.07 0.05 -0.04 3.93 3.27 1ohfA1 ASN 420 H -0.04 0.64 0.43 -0.55 8.53 9.01 1ohfA1 ASN 420 HA -0.08 0.08 1.09 -0.75 4.76 5.09 1ohfA1 ASN 420 HB2 -0.01 0.09 -0.03 -0.04 2.88 2.89 1ohfA1 ASN 420 HB3 -0.05 -0.01 -0.04 -0.04 2.79 2.65 1ohfA1 ASN 420 HD21 0.03 -0.06 -0.08 -0.04 7.03 6.88 1ohfA1 ASN 420 HD22 0.04 0.16 -0.06 -0.04 7.74 7.83 1ohfA1 ARG 421 H -0.08 0.67 0.25 -0.55 8.46 8.75 1ohfA1 ARG 421 HA -0.12 0.17 0.91 -0.75 4.34 4.54 1ohfA1 ARG 421 HB2 -0.11 0.04 -0.19 -0.04 1.90 1.60 1ohfA1 ARG 421 HB3 -0.09 0.07 -0.11 -0.04 1.80 1.64 1ohfA1 ARG 421 HG2 -0.09 -0.07 -0.21 -0.04 1.67 1.26 1ohfA1 ARG 421 HG3 -0.13 -0.03 -0.17 -0.04 1.67 1.29 1ohfA1 ARG 421 HD2 -0.07 0.07 -0.13 -0.04 3.22 3.05 1ohfA1 ARG 421 HD3 -0.05 -0.05 -0.12 -0.04 3.22 2.96 1ohfA1 SER 422 H -0.14 0.73 0.26 -0.55 8.46 8.76 1ohfA1 SER 422 HA -0.08 0.09 0.66 -0.75 4.49 4.41 1ohfA1 SER 422 HB2 -0.15 0.01 0.20 -0.04 3.95 3.96 1ohfA1 SER 422 HB3 -0.10 0.00 -0.06 -0.04 3.93 3.73 1ohfA1 GLU 423 H -0.08 0.77 0.30 -0.55 8.60 9.05 1ohfA1 GLU 423 HA -0.18 0.35 0.75 -0.75 4.29 4.46 1ohfA1 GLU 423 HB2 -0.03 -0.02 0.18 -0.04 2.09 2.17 1ohfA1 GLU 423 HB3 -0.04 -0.05 -0.16 -0.04 1.99 1.70 1ohfA1 GLU 423 HG2 -0.09 -0.02 -0.31 -0.04 2.34 1.88 1ohfA1 GLU 423 HG3 -0.07 0.15 -0.09 -0.04 2.34 2.29 1ohfA1 VAL 424 H -0.19 0.54 0.26 -0.55 8.24 8.30 1ohfA1 VAL 424 HA 0.03 0.23 0.85 -0.75 4.13 4.49 1ohfA1 VAL 424 HB 0.14 0.07 -0.18 -0.04 2.12 2.11 1ohfA1 VAL 424 HG13 0.17 -0.01 -0.38 -0.04 0.97 0.71 1ohfA1 VAL 424 HG23 -0.22 0.01 -0.14 -0.04 0.95 0.56 1ohfA1 PRO 425 HA 0.09 0.11 0.47 -0.51 4.44 4.59 1ohfA1 PRO 425 HB2 0.05 0.12 0.01 -0.04 2.28 2.43 1ohfA1 PRO 425 HB3 0.06 -0.08 0.01 -0.04 2.02 1.96 1ohfA1 PRO 425 HG2 0.10 0.04 -0.04 -0.04 2.03 2.09 1ohfA1 PRO 425 HG3 0.06 0.02 0.05 -0.04 2.03 2.12 1ohfA1 PRO 425 HD2 0.09 0.15 0.12 -0.04 3.68 4.01 1ohfA1 PRO 425 HD3 0.06 0.13 0.12 -0.04 3.65 3.91 1ohfA1 LEU 426 H 0.06 0.14 0.23 -0.55 8.37 8.26 1ohfA1 LEU 426 HA 0.24 0.15 0.62 -0.75 4.35 4.60 1ohfA1 LEU 426 HB2 -0.02 -0.08 0.05 -0.04 1.64 1.54 1ohfA1 LEU 426 HB3 -0.02 0.07 0.05 -0.04 1.64 1.70 1ohfA1 LEU 426 HG 0.01 0.09 -0.04 -0.04 1.64 1.66 1ohfA1 LEU 426 HD13 -0.13 -0.04 -0.11 -0.04 0.93 0.60 1ohfA1 LEU 426 HD23 -0.22 0.00 -0.09 -0.04 0.89 0.54 1ohfA1 PRO 427 HA -0.37 0.14 0.43 -0.51 4.44 4.13 1ohfA1 PRO 427 HB2 -0.18 0.08 -0.12 -0.04 2.28 2.03 1ohfA1 PRO 427 HB3 -0.37 0.04 -0.06 -0.04 2.02 1.59 1ohfA1 PRO 427 HG2 -0.19 0.01 -0.10 -0.04 2.03 1.71 1ohfA1 PRO 427 HG3 -0.24 0.08 -0.16 -0.04 2.03 1.67 1ohfA1 PRO 427 HD2 -0.03 0.05 0.03 -0.04 3.68 3.69 1ohfA1 PRO 427 HD3 0.07 0.14 0.10 -0.04 3.65 3.92 1ohfA1 PRO 428 HA -0.08 0.02 0.35 -0.51 4.44 4.21 1ohfA1 PRO 428 HB2 -0.00 -0.04 -0.12 -0.04 2.28 2.07 1ohfA1 PRO 428 HB3 -0.03 -0.08 -0.32 -0.04 2.02 1.54 1ohfA1 PRO 428 HG2 -0.14 0.10 -0.05 -0.04 2.03 1.91 1ohfA1 PRO 428 HG3 -0.22 0.09 -0.08 -0.04 2.03 1.79 1ohfA1 PRO 428 HD2 -0.76 0.09 0.05 -0.04 3.68 3.03 1ohfA1 PRO 428 HD3 -1.16 0.17 0.08 -0.04 3.65 2.70 1ohfA1 LEU 429 H -0.04 0.07 0.08 -0.55 8.37 7.93 1ohfA1 LEU 429 HA 0.05 0.30 0.85 -0.75 4.35 4.80 1ohfA1 LEU 429 HB2 -0.05 -0.04 -0.01 -0.04 1.64 1.50 1ohfA1 LEU 429 HB3 -0.05 -0.08 0.10 -0.04 1.64 1.58 1ohfA1 LEU 429 HG -0.03 0.28 -0.34 -0.04 1.64 1.51 1ohfA1 LEU 429 HD13 -0.08 -0.02 -0.09 -0.04 0.93 0.69 1ohfA1 LEU 429 HD23 0.08 0.03 -0.13 -0.04 0.89 0.83 1ohfA1 THR 430 H -0.09 0.18 -0.06 -0.55 8.28 7.76 1ohfA1 THR 430 HA -0.15 0.22 0.70 -0.75 4.39 4.40 1ohfA1 THR 430 HB 0.05 -0.08 0.04 -0.04 4.32 4.28 1ohfA1 THR 430 HG23 -0.00 0.02 -0.20 -0.04 1.22 1.00 1ohfA1 PHE 431 H 0.37 0.22 0.09 -0.55 8.34 8.46 1ohfA1 PHE 431 HA 0.04 0.11 0.36 -0.75 4.62 4.38 1ohfA1 PHE 431 HB2 0.04 -0.04 0.11 -0.04 3.15 3.23 1ohfA1 PHE 431 HB3 0.05 0.08 -0.06 -0.04 3.06 3.08 1ohfA1 PHE 431 HD2 0.03 -0.04 -0.04 -0.04 7.28 7.19 1ohfA1 PHE 431 HE2 0.10 0.03 -0.24 -0.04 7.38 7.23 1ohfA1 PHE 431 HZ -0.06 0.14 -0.18 -0.04 7.32 7.17 1ohfA1 GLY 432 H 0.15 0.06 -0.19 -0.55 8.43 7.90 1ohfA1 GLY 432 HA2 0.08 0.11 0.28 -0.51 4.01 3.97 1ohfA1 GLY 432 HA3 0.06 0.02 0.23 -0.51 4.01 3.81 1ohfA1 GLN 433 H 0.04 0.18 -0.56 -0.55 8.47 7.57 1ohfA1 GLN 433 HA 0.03 0.26 0.90 -0.75 4.36 4.79 1ohfA1 GLN 433 HB2 -0.00 -0.16 0.04 -0.04 2.15 1.99 1ohfA1 GLN 433 HB3 -0.01 0.06 -0.05 -0.04 2.02 1.98 1ohfA1 GLN 433 HG2 0.01 -0.07 -0.19 -0.04 2.40 2.11 1ohfA1 GLN 433 HG3 -0.00 -0.02 -0.06 -0.04 2.39 2.27 1ohfA1 GLN 433 HE21 0.02 0.02 -0.01 -0.04 6.97 6.95 1ohfA1 GLN 433 HE22 0.02 -0.03 -0.13 -0.04 7.69 7.51 1ohfA1 THR 434 H 0.03 0.31 0.02 -0.55 8.28 8.08 1ohfA1 THR 434 HA 0.09 0.15 0.50 -0.75 4.39 4.38 1ohfA1 THR 434 HB 0.13 0.06 -0.07 -0.04 4.32 4.40 1ohfA1 THR 434 HG23 0.12 0.07 -0.16 -0.04 1.22 1.20 1ohfA1 ALA 435 H 0.02 0.30 0.02 -0.55 8.40 8.19 1ohfA1 ALA 435 HA -0.01 0.07 0.29 -0.75 4.34 3.94 1ohfA1 ALA 435 HB3 0.02 -0.01 0.03 -0.04 1.41 1.40 1ohfA1 PRO 436 HA 0.01 0.09 0.46 -0.51 4.44 4.49 1ohfA1 PRO 436 HB2 0.02 0.00 -0.02 -0.04 2.28 2.25 1ohfA1 PRO 436 HB3 0.02 -0.05 0.05 -0.04 2.02 2.00 1ohfA1 PRO 436 HG2 0.03 0.10 -0.11 -0.04 2.03 2.01 1ohfA1 PRO 436 HG3 0.03 0.18 0.05 -0.04 2.03 2.25 1ohfA1 PRO 436 HD2 0.04 -0.09 -0.74 -0.04 3.68 2.85 1ohfA1 PRO 436 HD3 0.04 0.04 -0.06 -0.04 3.65 3.63 1ohfA1 ASN 437 H 0.05 0.32 -0.44 -0.55 8.53 7.91 1ohfA1 ASN 437 HA 0.03 0.18 0.94 -0.75 4.76 5.16 1ohfA1 ASN 437 HB2 0.11 0.11 0.07 -0.04 2.88 3.13 1ohfA1 ASN 437 HB3 0.08 -0.05 0.18 -0.04 2.79 2.96 1ohfA1 ASN 437 HD21 0.03 -0.12 -0.00 -0.04 7.03 6.90 1ohfA1 ASN 437 HD22 0.04 0.14 0.06 -0.04 7.74 7.94 1ohfA1 ASN 438 H 0.02 0.36 -0.27 -0.55 8.53 8.09 1ohfA1 ASN 438 HA -0.06 0.17 0.83 -0.75 4.76 4.94 1ohfA1 ASN 438 HB2 -0.04 0.03 -0.15 -0.04 2.88 2.68 1ohfA1 ASN 438 HB3 -0.04 0.01 0.09 -0.04 2.79 2.80 1ohfA1 ASN 438 HD21 -0.56 0.06 0.13 -0.04 7.03 6.61 1ohfA1 ASN 438 HD22 -1.33 -0.02 -0.05 -0.04 7.74 6.29 1ohfA1 PRO 439 HA -0.04 0.13 0.66 -0.51 4.44 4.68 1ohfA1 PRO 439 HB2 -0.03 0.03 0.07 -0.04 2.28 2.31 1ohfA1 PRO 439 HB3 -0.03 0.00 0.11 -0.04 2.02 2.06 1ohfA1 PRO 439 HG2 -0.05 0.07 0.09 -0.04 2.03 2.10 1ohfA1 PRO 439 HG3 -0.03 0.02 0.07 -0.04 2.03 2.05 1ohfA1 PRO 439 HD2 -0.05 0.16 0.21 -0.04 3.68 3.96 1ohfA1 PRO 439 HD3 -0.02 0.14 -0.04 -0.04 3.65 3.68 1ohfA1 LYS 440 H -0.09 0.12 -0.16 -0.55 8.42 7.74 1ohfA1 LYS 440 HA -0.07 0.17 0.76 -0.75 4.32 4.41 1ohfA1 LYS 440 HB2 -0.11 -0.03 0.17 -0.04 1.87 1.86 1ohfA1 LYS 440 HB3 -0.10 0.02 0.31 -0.04 1.79 1.97 1ohfA1 LYS 440 HG2 -0.06 -0.13 -0.01 -0.04 1.46 1.21 1ohfA1 LYS 440 HG3 -0.07 0.13 0.04 -0.04 1.46 1.52 1ohfA1 LYS 440 HD2 -0.06 0.05 -0.10 -0.04 1.69 1.55 1ohfA1 LYS 440 HD3 -0.05 -0.02 -0.02 -0.04 1.68 1.54 1ohfA1 LYS 440 HE2 -0.03 -0.06 0.02 -0.04 2.99 2.88 1ohfA1 LYS 440 HE3 -0.03 -0.13 -0.02 -0.04 2.99 2.77 1ohfA1 ILE 441 H -0.08 0.16 -0.71 -0.55 8.25 7.07 1ohfA1 ILE 441 HA -0.10 0.19 0.61 -0.75 4.18 4.13 1ohfA1 ILE 441 HB -0.07 0.14 0.12 -0.04 1.89 2.04 1ohfA1 ILE 441 HG12 -0.07 0.04 0.03 -0.04 1.49 1.45 1ohfA1 ILE 441 HG13 -0.04 -0.06 -0.03 -0.04 1.21 1.04 1ohfA1 ILE 441 HG23 -0.10 -0.07 -0.23 -0.04 0.93 0.48 1ohfA1 ILE 441 HD13 -0.06 0.00 -0.13 -0.04 0.88 0.65 1ohfA1 GLU 442 H -0.11 0.38 0.34 -0.55 8.60 8.66 1ohfA1 GLU 442 HA -0.14 0.14 0.72 -0.75 4.29 4.24 1ohfA1 GLU 442 HB2 -0.06 0.06 -0.02 -0.04 2.09 2.03 1ohfA1 GLU 442 HB3 -0.04 -0.12 -0.11 -0.04 1.99 1.67 1ohfA1 GLU 442 HG2 -0.08 -0.07 0.15 -0.04 2.34 2.30 1ohfA1 GLU 442 HG3 -0.08 0.15 0.01 -0.04 2.34 2.38 1ohfA1 GLN 443 H -0.29 0.27 0.15 -0.55 8.47 8.06 1ohfA1 GLN 443 HA -0.98 0.17 0.89 -0.75 4.36 3.68 1ohfA1 GLN 443 HB2 -0.26 -0.03 -0.08 -0.04 2.15 1.74 1ohfA1 GLN 443 HB3 -0.19 -0.02 0.06 -0.04 2.02 1.83 1ohfA1 GLN 443 HG2 -0.17 0.61 0.24 -0.04 2.40 3.03 1ohfA1 GLN 443 HG3 0.05 -0.12 -0.04 -0.04 2.39 2.25 1ohfA1 GLN 443 HE21 -0.10 -0.09 -0.15 -0.04 6.97 6.59 1ohfA1 GLN 443 HE22 0.13 0.04 -0.07 -0.04 7.69 7.75 1ohfA1 THR 444 H -1.23 0.40 0.28 -0.55 8.28 7.17 1ohfA1 THR 444 HA -0.22 0.13 0.57 -0.75 4.39 4.12 1ohfA1 THR 444 HB -0.22 0.14 -0.20 -0.04 4.32 4.00 1ohfA1 THR 444 HG23 -0.10 0.04 -0.15 -0.04 1.22 0.97 1ohfA1 LEU 445 H 0.00 0.15 0.22 -0.55 8.37 8.20 1ohfA1 LEU 445 HA 0.18 0.19 0.88 -0.75 4.35 4.85 1ohfA1 LEU 445 HB2 0.10 -0.06 0.16 -0.04 1.64 1.79 1ohfA1 LEU 445 HB3 0.13 0.03 0.17 -0.04 1.64 1.93 1ohfA1 LEU 445 HG 0.00 -0.02 0.09 -0.04 1.64 1.68 1ohfA1 LEU 445 HD13 0.03 0.02 0.04 -0.04 0.93 0.98 1ohfA1 LEU 445 HD23 0.05 0.02 -0.01 -0.04 0.89 0.91 1ohfA1 VAL 446 H 0.30 0.88 0.37 -0.55 8.24 9.25 1ohfA1 VAL 446 HA 0.48 -0.01 0.41 -0.75 4.13 4.25 1ohfA1 VAL 446 HB 0.21 0.19 -0.08 -0.04 2.12 2.40 1ohfA1 VAL 446 HG13 0.12 0.00 -0.21 -0.04 0.97 0.84 1ohfA1 VAL 446 HG23 0.43 -0.01 -0.29 -0.04 0.95 1.04 1ohfA1 LYS 447 H 0.16 0.18 -0.01 -0.55 8.42 8.19 1ohfA1 LYS 447 HA 0.10 0.12 0.47 -0.75 4.32 4.26 1ohfA1 LYS 447 HB2 0.07 -0.00 0.14 -0.04 1.87 2.03 1ohfA1 LYS 447 HB3 0.09 0.40 0.20 -0.04 1.79 2.43 1ohfA1 LYS 447 HG2 0.10 -0.15 0.03 -0.04 1.46 1.40 1ohfA1 LYS 447 HG3 0.07 0.02 -0.26 -0.04 1.46 1.25 1ohfA1 LYS 447 HD2 0.07 0.04 -0.01 -0.04 1.69 1.75 1ohfA1 LYS 447 HD3 0.05 -0.04 -0.01 -0.04 1.68 1.64 1ohfA1 LYS 447 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.96 1ohfA1 LYS 447 HE3 0.05 0.04 0.01 -0.04 2.99 3.05 1ohfA1 ASP 448 H 0.17 0.09 -0.66 -0.55 8.40 7.45 1ohfA1 ASP 448 HA 0.08 0.16 0.61 -0.75 4.63 4.72 1ohfA1 ASP 448 HB2 0.08 -0.06 0.11 -0.04 2.71 2.79 1ohfA1 ASP 448 HB3 0.14 0.09 0.21 -0.04 2.70 3.10 1ohfA1 THR 449 H 0.27 0.28 0.07 -0.55 8.28 8.34 1ohfA1 THR 449 HA 0.12 0.24 0.84 -0.75 4.39 4.84 1ohfA1 THR 449 HB 0.19 -0.28 0.20 -0.04 4.32 4.40 1ohfA1 THR 449 HG23 0.26 0.01 -0.07 -0.04 1.22 1.38 1ohfA1 LEU 450 H 0.13 0.35 -0.11 -0.55 8.37 8.20 1ohfA1 LEU 450 HA 0.07 0.15 0.39 -0.75 4.35 4.21 1ohfA1 LEU 450 HB2 0.03 0.12 -0.25 -0.04 1.64 1.50 1ohfA1 LEU 450 HB3 0.01 -0.09 0.27 -0.04 1.64 1.79 1ohfA1 LEU 450 HG 0.05 0.06 -0.16 -0.04 1.64 1.54 1ohfA1 LEU 450 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 1ohfA1 LEU 450 HD23 0.04 0.02 0.07 -0.04 0.89 0.97 1ohfA1 GLY 451 H 0.08 0.07 -0.07 -0.55 8.43 7.96 1ohfA1 GLY 451 HA2 -0.12 -0.04 0.26 -0.51 4.01 3.59 1ohfA1 GLY 451 HA3 -0.12 0.50 1.12 -0.51 4.01 5.00 1ohfA1 SER 452 H -0.30 0.37 0.29 -0.55 8.46 8.27 1ohfA1 SER 452 HA -0.65 0.20 1.00 -0.75 4.49 4.28 1ohfA1 SER 452 HB2 -0.86 0.07 0.05 -0.04 3.95 3.17 1ohfA1 SER 452 HB3 -2.55 -0.04 -0.17 -0.04 3.93 1.13 1ohfA1 TYR 453 H -0.09 0.60 0.17 -0.55 8.29 8.42 1ohfA1 TYR 453 HA -0.06 0.08 0.81 -0.75 4.56 4.64 1ohfA1 TYR 453 HB2 -0.02 -0.00 -0.43 -0.04 3.06 2.57 1ohfA1 TYR 453 HB3 0.10 -0.05 -0.27 -0.04 2.98 2.72 1ohfA1 TYR 453 HD2 0.02 0.03 -0.19 -0.04 7.15 6.97 1ohfA1 TYR 453 HE2 -0.09 0.01 -0.09 -0.04 6.85 6.63 1ohfA1 LEU 454 H -0.03 0.74 0.31 -0.55 8.37 8.84 1ohfA1 LEU 454 HA -0.18 0.37 1.15 -0.75 4.35 4.94 1ohfA1 LEU 454 HB2 -0.14 -0.11 0.16 -0.04 1.64 1.51 1ohfA1 LEU 454 HB3 -0.29 0.10 0.02 -0.04 1.64 1.42 1ohfA1 LEU 454 HG -0.14 -0.11 -0.18 -0.04 1.64 1.17 1ohfA1 LEU 454 HD13 -0.19 -0.02 -0.17 -0.04 0.93 0.51 1ohfA1 LEU 454 HD23 -0.19 0.03 -0.11 -0.04 0.89 0.58 1ohfA1 VAL 455 H -0.12 0.80 0.30 -0.55 8.24 8.67 1ohfA1 VAL 455 HA -0.09 0.13 1.20 -0.75 4.13 4.61 1ohfA1 VAL 455 HB -0.15 -0.03 0.17 -0.04 2.12 2.07 1ohfA1 VAL 455 HG13 -0.20 0.08 -0.07 -0.04 0.97 0.75 1ohfA1 VAL 455 HG23 -0.52 -0.04 -0.19 -0.04 0.95 0.17 1ohfA1 HIS 456 H 0.18 0.56 0.35 -0.55 8.41 8.96 1ohfA1 HIS 456 HA 0.00 0.07 0.46 -0.75 4.63 4.41 1ohfA1 HIS 456 HB2 0.11 -0.05 0.14 -0.04 3.26 3.42 1ohfA1 HIS 456 HB3 0.12 -0.10 0.09 -0.04 3.20 3.26 1ohfA1 HIS 456 HD2 0.11 0.02 -0.25 -0.04 6.97 6.81 1ohfA1 HIS 456 HE1 0.02 0.07 0.15 -0.04 7.75 7.95 1ohfA1 SER 457 H 0.10 0.13 0.21 -0.55 8.46 8.36 1ohfA1 SER 457 HA 0.06 0.09 0.51 -0.75 4.49 4.40 1ohfA1 SER 457 HB2 0.03 -0.02 0.05 -0.04 3.95 3.97 1ohfA1 SER 457 HB3 -0.23 0.19 -0.20 -0.04 3.93 3.65 1ohfA1 LYS 458 H 0.47 0.16 0.06 -0.55 8.42 8.56 1ohfA1 LYS 458 HA 0.03 -0.03 0.26 -0.75 4.32 3.83 1ohfA1 LYS 458 HB2 -0.26 -0.04 0.03 -0.04 1.87 1.56 1ohfA1 LYS 458 HB3 0.00 0.04 0.08 -0.04 1.79 1.87 1ohfA1 LYS 458 HG2 -0.23 0.09 -0.21 -0.04 1.46 1.07 1ohfA1 LYS 458 HG3 -0.61 -0.13 -0.11 -0.04 1.46 0.58 1ohfA1 LYS 458 HD2 -0.50 0.02 -0.48 -0.04 1.69 0.69 1ohfA1 LYS 458 HD3 -1.64 -0.12 -0.17 -0.04 1.68 -0.30 1ohfA1 LYS 458 HE2 -0.04 -0.03 -0.05 -0.04 2.99 2.82 1ohfA1 LYS 458 HE3 -0.11 0.02 -0.14 -0.04 2.99 2.73 1ohfA1 MET 459 H 0.01 0.44 0.32 -0.55 8.47 8.69 1ohfA1 MET 459 HA 0.00 0.17 0.73 -0.75 4.52 4.67 1ohfA1 MET 459 HB2 0.02 0.06 -0.39 -0.04 2.15 1.80 1ohfA1 MET 459 HB3 0.05 -0.00 -0.08 -0.04 2.03 1.95 1ohfA1 MET 459 HG2 0.01 -0.04 0.05 -0.04 2.63 2.61 1ohfA1 MET 459 HG3 -0.00 0.04 0.04 -0.04 2.56 2.59 1ohfA1 MET 459 HE3 -0.06 0.02 -0.10 -0.04 2.10 1.92 1ohfA1 ARG 460 H -0.01 0.16 0.28 -0.55 8.46 8.34 1ohfA1 ARG 460 HA 0.01 0.22 1.01 -0.75 4.34 4.82 1ohfA1 ARG 460 HB2 0.01 0.11 0.12 -0.04 1.90 2.10 1ohfA1 ARG 460 HB3 0.01 -0.03 0.05 -0.04 1.80 1.80 1ohfA1 ARG 460 HG2 0.04 -0.03 -0.18 -0.04 1.67 1.47 1ohfA1 ARG 460 HG3 0.05 -0.03 -0.27 -0.04 1.67 1.38 1ohfA1 ARG 460 HD2 0.05 -0.05 -0.20 -0.04 3.22 2.97 1ohfA1 ARG 460 HD3 0.08 -0.13 -0.46 -0.04 3.22 2.67 1ohfA1 ASN 461 H -0.06 0.09 0.16 -0.55 8.53 8.17 1ohfA1 ASN 461 HA -0.04 0.20 0.81 -0.75 4.76 4.98 1ohfA1 ASN 461 HB2 -0.04 0.13 -0.06 -0.04 2.88 2.86 1ohfA1 ASN 461 HB3 -0.09 -0.04 0.13 -0.04 2.79 2.75 1ohfA1 ASN 461 HD21 -0.04 -0.08 0.01 -0.04 7.03 6.89 1ohfA1 ASN 461 HD22 -0.05 -0.05 0.08 -0.04 7.74 7.68 1ohfA1 PRO 462 HA -0.07 0.13 0.36 -0.51 4.44 4.35 1ohfA1 PRO 462 HB2 -0.03 -0.02 -0.02 -0.04 2.28 2.17 1ohfA1 PRO 462 HB3 -0.02 0.02 0.06 -0.04 2.02 2.04 1ohfA1 PRO 462 HG2 -0.02 0.02 0.03 -0.04 2.03 2.02 1ohfA1 PRO 462 HG3 -0.02 0.09 -0.04 -0.04 2.03 2.02 1ohfA1 PRO 462 HD2 -0.03 0.06 0.17 -0.04 3.68 3.84 1ohfA1 PRO 462 HD3 -0.03 0.24 0.11 -0.04 3.65 3.93 1ohfA1 VAL 463 H -0.09 0.12 -0.43 -0.55 8.24 7.30 1ohfA1 VAL 463 HA -0.05 0.19 0.83 -0.75 4.13 4.35 1ohfA1 VAL 463 HB 0.01 -0.01 -0.08 -0.04 2.12 2.00 1ohfA1 VAL 463 HG13 -0.02 0.00 -0.24 -0.04 0.97 0.67 1ohfA1 VAL 463 HG23 -0.02 -0.01 -0.15 -0.04 0.95 0.72 1ohfA1 PHE 464 H 0.22 0.13 0.01 -0.55 8.34 8.15 1ohfA1 PHE 464 HA 0.00 0.10 0.54 -0.75 4.62 4.51 1ohfA1 PHE 464 HB2 -0.08 -0.08 0.14 -0.04 3.15 3.09 1ohfA1 PHE 464 HB3 -0.02 0.03 0.01 -0.04 3.06 3.04 1ohfA1 PHE 464 HD2 0.01 -0.01 -0.00 -0.04 7.28 7.24 1ohfA1 PHE 464 HE2 0.15 0.03 -0.06 -0.04 7.38 7.45 1ohfA1 PHE 464 HZ -0.00 0.03 -0.04 -0.04 7.32 7.27 1ohfA1 GLN 465 H -0.01 0.31 0.21 -0.55 8.47 8.44 1ohfA1 GLN 465 HA -0.00 0.05 0.58 -0.75 4.36 4.23 1ohfA1 GLN 465 HB2 -0.02 -0.03 0.00 -0.04 2.15 2.06 1ohfA1 GLN 465 HB3 -0.03 0.02 0.09 -0.04 2.02 2.05 1ohfA1 GLN 465 HG2 -0.05 0.25 -0.23 -0.04 2.40 2.33 1ohfA1 GLN 465 HG3 -0.04 -0.14 0.08 -0.04 2.39 2.26 1ohfA1 GLN 465 HE21 -0.03 -0.02 0.01 -0.04 6.97 6.89 1ohfA1 GLN 465 HE22 -0.03 -0.04 0.02 -0.04 7.69 7.60 1ohfA1 LEU 466 H -0.04 0.06 0.14 -0.55 8.37 7.97 1ohfA1 LEU 466 HA -0.13 0.28 0.63 -0.75 4.35 4.37 1ohfA1 LEU 466 HB2 -0.06 -0.04 0.08 -0.04 1.64 1.58 1ohfA1 LEU 466 HB3 -0.09 -0.03 -0.08 -0.04 1.64 1.40 1ohfA1 LEU 466 HG -0.05 -0.02 -0.24 -0.04 1.64 1.29 1ohfA1 LEU 466 HD13 -0.03 0.02 -0.23 -0.04 0.93 0.66 1ohfA1 LEU 466 HD23 -0.05 -0.02 -0.08 -0.04 0.89 0.70 1ohfA1 THR 467 H -0.36 0.54 0.39 -0.55 8.28 8.31 1ohfA1 THR 467 HA -0.15 0.17 0.77 -0.75 4.39 4.43 1ohfA1 THR 467 HB -0.18 0.03 -0.11 -0.04 4.32 4.02 1ohfA1 THR 467 HG23 -0.68 0.00 -0.08 -0.04 1.22 0.42 1ohfA1 PRO 468 HA -0.08 0.23 0.64 -0.51 4.44 4.72 1ohfA1 PRO 468 HB2 -0.12 0.04 -0.04 -0.04 2.28 2.12 1ohfA1 PRO 468 HB3 -0.12 0.06 0.07 -0.04 2.02 1.99 1ohfA1 PRO 468 HG2 -0.07 0.06 0.06 -0.04 2.03 2.03 1ohfA1 PRO 468 HG3 -0.07 -0.00 0.04 -0.04 2.03 1.95 1ohfA1 PRO 468 HD2 -0.09 0.15 0.17 -0.04 3.68 3.87 1ohfA1 PRO 468 HD3 -0.09 0.13 0.19 -0.04 3.65 3.84 1ohfA1 ALA 469 H -0.09 0.61 0.27 -0.55 8.40 8.65 1ohfA1 ALA 469 HA -0.28 0.04 0.41 -0.75 4.34 3.75 1ohfA1 ALA 469 HB3 -0.47 0.02 0.01 -0.04 1.41 0.93 1ohfA1 SER 470 H -0.17 0.15 -0.05 -0.55 8.46 7.84 1ohfA1 SER 470 HA -0.14 0.12 0.78 -0.75 4.49 4.51 1ohfA1 SER 470 HB2 -0.13 0.03 0.07 -0.04 3.95 3.88 1ohfA1 SER 470 HB3 -0.28 0.00 0.18 -0.04 3.93 3.79 1ohfA1 SER 471 H -0.12 0.20 -0.04 -0.55 8.46 7.94 1ohfA1 SER 471 HA -0.21 0.20 0.59 -0.75 4.49 4.32 1ohfA1 SER 471 HB2 -0.06 0.00 0.02 -0.04 3.95 3.86 1ohfA1 SER 471 HB3 -0.07 0.03 -0.06 -0.04 3.93 3.79 1ohfA1 PHE 472 H -0.06 0.04 -0.12 -0.55 8.34 7.65 1ohfA1 PHE 472 HA 0.02 0.01 0.29 -0.75 4.62 4.18 1ohfA1 PHE 472 HB2 -0.01 0.25 -0.10 -0.04 3.15 3.25 1ohfA1 PHE 472 HB3 0.00 0.01 0.22 -0.04 3.06 3.26 1ohfA1 PHE 472 HD2 0.01 -0.01 -0.05 -0.04 7.28 7.20 1ohfA1 PHE 472 HE2 0.01 -0.02 -0.06 -0.04 7.38 7.27 1ohfA1 PHE 472 HZ 0.01 -0.01 -0.04 -0.04 7.32 7.24 1ohfA1 GLY 473 H 0.04 0.10 -0.20 -0.55 8.43 7.82 1ohfA1 GLY 473 HA2 -0.03 0.12 0.70 -0.51 4.01 4.30 1ohfA1 GLY 473 HA3 -0.03 0.00 0.23 -0.51 4.01 3.70 1ohfA1 ALA 474 H -0.11 0.58 0.35 -0.55 8.40 8.67 1ohfA1 ALA 474 HA -0.20 0.22 0.88 -0.75 4.34 4.49 1ohfA1 ALA 474 HB3 -0.17 0.00 -0.10 -0.04 1.41 1.10 1ohfA1 ILE 475 H -0.30 0.44 0.17 -0.55 8.25 8.02 1ohfA1 ILE 475 HA -0.30 0.24 1.02 -0.75 4.18 4.38 1ohfA1 ILE 475 HB -0.29 -0.06 0.17 -0.04 1.89 1.66 1ohfA1 ILE 475 HG12 -0.17 0.03 -0.14 -0.04 1.49 1.17 1ohfA1 ILE 475 HG13 -0.19 0.02 -0.26 -0.04 1.21 0.73 1ohfA1 ILE 475 HG23 -0.47 0.01 -0.10 -0.04 0.93 0.32 1ohfA1 ILE 475 HD13 -0.11 -0.06 -0.42 -0.04 0.88 0.25 1ohfA1 SER 476 H -0.35 0.20 -0.05 -0.55 8.46 7.72 1ohfA1 SER 476 HA -0.58 0.10 0.72 -0.75 4.49 3.98 1ohfA1 SER 476 HB2 -0.16 -0.03 0.06 -0.04 3.95 3.78 1ohfA1 SER 476 HB3 -0.19 0.06 -0.01 -0.04 3.93 3.75 1ohfA1 PHE 477 H -0.09 0.10 0.11 -0.55 8.34 7.91 1ohfA1 PHE 477 HA -0.12 0.31 1.09 -0.75 4.62 5.15 1ohfA1 PHE 477 HB2 -0.23 -0.12 -0.08 -0.04 3.15 2.68 1ohfA1 PHE 477 HB3 -0.11 0.14 0.02 -0.04 3.06 3.06 1ohfA1 PHE 477 HD2 -0.19 0.04 -0.10 -0.04 7.28 6.99 1ohfA1 PHE 477 HE2 -0.46 -0.03 -0.10 -0.04 7.38 6.74 1ohfA1 PHE 477 HZ 0.06 -0.06 -0.08 -0.04 7.32 7.21 1ohfA1 THR 478 H 0.08 0.57 0.13 -0.55 8.28 8.50 1ohfA1 THR 478 HA -0.05 0.12 0.71 -0.75 4.39 4.42 1ohfA1 THR 478 HB 0.10 -0.07 -0.02 -0.04 4.32 4.29 1ohfA1 THR 478 HG23 0.06 0.00 -0.31 -0.04 1.22 0.93 1ohfA1 ASN 479 H 0.13 0.30 0.12 -0.55 8.53 8.53 1ohfA1 ASN 479 HA 0.03 0.12 0.48 -0.75 4.76 4.65 1ohfA1 ASN 479 HB2 -0.04 0.13 -0.34 -0.04 2.88 2.59 1ohfA1 ASN 479 HB3 0.02 -0.07 -0.20 -0.04 2.79 2.49 1ohfA1 ASN 479 HD21 -0.01 -0.07 -0.08 -0.04 7.03 6.83 1ohfA1 ASN 479 HD22 0.01 -0.04 -0.18 -0.04 7.74 7.48 1ohfA1 PRO 480 HA 0.06 0.02 0.54 -0.51 4.44 4.55 1ohfA1 PRO 480 HB2 0.03 0.02 0.01 -0.04 2.28 2.29 1ohfA1 PRO 480 HB3 0.03 0.06 0.11 -0.04 2.02 2.17 1ohfA1 PRO 480 HG2 0.02 -0.00 0.08 -0.04 2.03 2.08 1ohfA1 PRO 480 HG3 0.02 0.09 0.06 -0.04 2.03 2.15 1ohfA1 PRO 480 HD2 0.02 0.12 0.18 -0.04 3.68 3.96 1ohfA1 PRO 480 HD3 0.03 0.17 0.12 -0.04 3.65 3.93 1ohfA1 GLY 481 H 0.05 0.16 0.19 -0.55 8.43 8.29 1ohfA1 GLY 481 HA2 0.03 -0.01 0.32 -0.51 4.01 3.84 1ohfA1 GLY 481 HA3 0.04 0.12 0.64 -0.51 4.01 4.31 1ohfA1 PHE 482 H 0.18 0.46 -0.16 -0.55 8.34 8.27 1ohfA1 PHE 482 HA 0.00 0.09 0.71 -0.75 4.62 4.68 1ohfA1 PHE 482 HB2 0.00 0.00 -0.08 -0.04 3.15 3.03 1ohfA1 PHE 482 HB3 0.01 0.03 0.11 -0.04 3.06 3.17 1ohfA1 PHE 482 HD2 0.01 -0.06 -0.09 -0.04 7.28 7.10 1ohfA1 PHE 482 HE2 0.02 0.02 -0.12 -0.04 7.38 7.26 1ohfA1 PHE 482 HZ 0.02 0.02 -0.22 -0.04 7.32 7.10 1ohfA1 ASP 483 H -0.71 0.19 0.11 -0.55 8.40 7.44 1ohfA1 ASP 483 HA -0.27 0.15 0.82 -0.75 4.63 4.58 1ohfA1 ASP 483 HB2 -0.18 0.07 0.03 -0.04 2.71 2.58 1ohfA1 ASP 483 HB3 -0.31 0.03 0.18 -0.04 2.70 2.56 1ohfA1 ARG 484 H -0.18 0.26 0.11 -0.55 8.46 8.11 1ohfA1 ARG 484 HA 0.01 0.11 0.31 -0.75 4.34 4.02 1ohfA1 ARG 484 HB2 -0.01 -0.01 0.05 -0.04 1.90 1.89 1ohfA1 ARG 484 HB3 0.05 0.08 0.09 -0.04 1.80 1.98 1ohfA1 ARG 484 HG2 0.26 0.06 -0.03 -0.04 1.67 1.92 1ohfA1 ARG 484 HG3 0.13 -0.00 0.01 -0.04 1.67 1.77 1ohfA1 ARG 484 HD2 0.09 -0.01 -0.04 -0.04 3.22 3.23 1ohfA1 ARG 484 HD3 0.04 -0.02 -0.00 -0.04 3.22 3.19 1ohfA1 ASN 485 H -0.17 -0.02 -0.68 -0.55 8.53 7.11 1ohfA1 ASN 485 HA -0.04 0.20 0.52 -0.75 4.76 4.68 1ohfA1 ASN 485 HB2 -0.09 -0.06 -0.04 -0.04 2.88 2.66 1ohfA1 ASN 485 HB3 -0.05 0.05 0.04 -0.04 2.79 2.79 1ohfA1 ASN 485 HD21 -0.04 0.01 -0.04 -0.04 7.03 6.93 1ohfA1 ASN 485 HD22 -0.07 -0.05 -0.03 -0.04 7.74 7.54 1ohfA1 LEU 486 H -0.19 0.41 -0.26 -0.55 8.37 7.78 1ohfA1 LEU 486 HA -0.01 0.09 0.50 -0.75 4.35 4.18 1ohfA1 LEU 486 HB2 -0.08 0.06 0.02 -0.04 1.64 1.59 1ohfA1 LEU 486 HB3 0.06 -0.03 0.05 -0.04 1.64 1.68 1ohfA1 LEU 486 HG -0.21 -0.03 0.04 -0.04 1.64 1.40 1ohfA1 LEU 486 HD13 -0.09 -0.03 0.03 -0.04 0.93 0.80 1ohfA1 LEU 486 HD23 -0.03 0.01 -0.06 -0.04 0.89 0.77 1ohfA1 ASP 487 H 0.04 0.19 -0.45 -0.55 8.40 7.63 1ohfA1 ASP 487 HA 0.09 0.01 0.38 -0.75 4.63 4.35 1ohfA1 ASP 487 HB2 0.04 0.13 0.08 -0.04 2.71 2.92 1ohfA1 ASP 487 HB3 0.02 0.08 -0.11 -0.04 2.70 2.65 1ohfA1 LEU 488 H 0.02 0.09 0.09 -0.55 8.37 8.03 1ohfA1 LEU 488 HA 0.00 0.15 0.61 -0.75 4.35 4.35 1ohfA1 LEU 488 HB2 0.02 -0.05 0.05 -0.04 1.64 1.61 1ohfA1 LEU 488 HB3 0.02 0.09 -0.02 -0.04 1.64 1.69 1ohfA1 LEU 488 HG 0.04 0.09 -0.01 -0.04 1.64 1.72 1ohfA1 LEU 488 HD13 0.07 -0.02 -0.02 -0.04 0.93 0.91 1ohfA1 LEU 488 HD23 0.04 -0.00 -0.08 -0.04 0.89 0.80 1ohfA1 PRO 489 HA -0.12 0.43 0.61 -0.51 4.44 4.86 1ohfA1 PRO 489 HB2 -0.19 -0.09 0.07 -0.04 2.28 2.03 1ohfA1 PRO 489 HB3 -0.12 0.03 0.08 -0.04 2.02 1.97 1ohfA1 PRO 489 HG2 -0.07 -0.03 0.11 -0.04 2.03 2.00 1ohfA1 PRO 489 HG3 -0.06 -0.02 0.07 -0.04 2.03 1.98 1ohfA1 PRO 489 HD2 -0.01 0.02 0.23 -0.04 3.68 3.88 1ohfA1 PRO 489 HD3 -0.03 0.21 0.17 -0.04 3.65 3.96 1ohfA1 GLY 490 H -0.21 0.44 0.16 -0.55 8.43 8.27 1ohfA1 GLY 490 HA2 -0.09 -0.00 0.21 -0.51 4.01 3.61 1ohfA1 GLY 490 HA3 -0.01 0.10 0.70 -0.51 4.01 4.29 1ohfA1 PHE 491 H 0.22 0.13 0.04 -0.55 8.34 8.18 1ohfA1 PHE 491 HA -0.04 0.22 0.80 -0.75 4.62 4.84 1ohfA1 PHE 491 HB2 -0.00 -0.05 0.03 -0.04 3.15 3.09 1ohfA1 PHE 491 HB3 -0.00 0.01 0.15 -0.04 3.06 3.17 1ohfA1 PHE 491 HD2 -0.03 -0.05 -0.10 -0.04 7.28 7.06 1ohfA1 PHE 491 HE2 -0.05 0.01 -0.12 -0.04 7.38 7.18 1ohfA1 PHE 491 HZ -0.05 0.09 -0.05 -0.04 7.32 7.28 1ohfA1 GLY 492 H 0.01 0.05 -0.22 -0.55 8.43 7.72 1ohfA1 GLY 492 HA2 0.05 0.16 0.48 -0.51 4.01 4.19 1ohfA1 GLY 492 HA3 -0.00 0.03 0.17 -0.51 4.01 3.70 1ohfA1 GLY 493 H -0.06 0.45 -0.06 -0.55 8.43 8.21 1ohfA1 GLY 493 HA2 -0.13 0.08 0.23 -0.51 4.01 3.67 1ohfA1 GLY 493 HA3 -0.15 0.12 0.37 -0.51 4.01 3.84 1ohfA1 ILE 494 H -0.26 0.24 0.08 -0.55 8.25 7.75 1ohfA1 ILE 494 HA -1.35 -0.01 0.53 -0.75 4.18 2.60 1ohfA1 ILE 494 HB -0.32 0.04 0.20 -0.04 1.89 1.77 1ohfA1 ILE 494 HG12 -0.03 -0.04 -0.02 -0.04 1.49 1.36 1ohfA1 ILE 494 HG13 -0.09 0.08 0.09 -0.04 1.21 1.25 1ohfA1 ILE 494 HG23 -0.89 -0.01 -0.16 -0.04 0.93 -0.18 1ohfA1 ILE 494 HD13 0.32 0.02 -0.01 -0.04 0.88 1.16 1ohfA1 ARG 495 H -1.46 0.15 0.14 -0.55 8.46 6.73 1ohfA1 ARG 495 HA -0.23 0.28 0.61 -0.75 4.34 4.25 1ohfA1 ARG 495 HB2 0.25 -0.09 0.23 -0.04 1.90 2.25 1ohfA1 ARG 495 HB3 0.07 -0.04 0.10 -0.04 1.80 1.88 1ohfA1 ARG 495 HG2 -0.14 0.18 -0.12 -0.04 1.67 1.56 1ohfA1 ARG 495 HG3 0.20 -0.08 0.04 -0.04 1.67 1.79 1ohfA1 ARG 495 HD2 0.13 -0.03 -0.03 -0.04 3.22 3.25 1ohfA1 ARG 495 HD3 0.07 -0.10 -0.06 -0.04 3.22 3.10 1ohfA1 ASP 496 H -0.22 0.43 0.28 -0.55 8.40 8.34 1ohfA1 ASP 496 HA -0.00 0.13 0.70 -0.75 4.63 4.70 1ohfA1 ASP 496 HB2 -0.25 0.02 -0.43 -0.04 2.71 2.02 1ohfA1 ASP 496 HB3 -0.16 0.08 -0.14 -0.04 2.70 2.43 1ohfA1 SER 497 H 0.03 0.02 0.22 -0.55 8.46 8.18 1ohfA1 SER 497 HA -0.02 0.22 0.89 -0.75 4.49 4.83 1ohfA1 SER 497 HB2 -0.01 0.08 -0.03 -0.04 3.95 3.94 1ohfA1 SER 497 HB3 0.02 -0.14 0.11 -0.04 3.93 3.88 1ohfA1 LEU 498 H 0.02 0.24 0.11 -0.55 8.37 8.19 1ohfA1 LEU 498 HA 0.09 0.18 1.02 -0.75 4.35 4.88 1ohfA1 LEU 498 HB2 -0.03 -0.06 -0.10 -0.04 1.64 1.41 1ohfA1 LEU 498 HB3 0.01 0.00 0.07 -0.04 1.64 1.68 1ohfA1 LEU 498 HG 0.09 0.23 -0.07 -0.04 1.64 1.85 1ohfA1 LEU 498 HD13 0.12 0.03 -0.11 -0.04 0.93 0.93 1ohfA1 LEU 498 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.78 1ohfA1 ASP 499 H 0.15 0.63 0.27 -0.55 8.40 8.90 1ohfA1 ASP 499 HA 0.04 -0.03 0.34 -0.75 4.63 4.23 1ohfA1 ASP 499 HB2 0.20 0.06 0.08 -0.04 2.71 3.01 1ohfA1 ASP 499 HB3 0.12 0.12 0.07 -0.04 2.70 2.98 1ohfA1 VAL 500 H -0.03 0.02 0.21 -0.55 8.24 7.90 1ohfA1 VAL 500 HA 0.00 0.31 0.83 -0.75 4.13 4.52 1ohfA1 VAL 500 HB -0.05 0.01 0.06 -0.04 2.12 2.10 1ohfA1 VAL 500 HG13 -0.03 -0.00 -0.02 -0.04 0.97 0.87 1ohfA1 VAL 500 HG23 -0.07 0.01 -0.05 -0.04 0.95 0.80 1ohfA1 ASN 501 H 0.04 -0.12 0.14 -0.55 8.53 8.04 1ohfA1 ASN 501 HA -0.02 0.21 1.04 -0.75 4.76 5.24 1ohfA1 ASN 501 HB2 -0.04 0.01 0.03 -0.04 2.88 2.84 1ohfA1 ASN 501 HB3 -0.18 0.07 0.09 -0.04 2.79 2.74 1ohfA1 ASN 501 HD21 0.06 0.38 0.12 -0.04 7.03 7.55 1ohfA1 ASN 501 HD22 0.16 0.01 0.10 -0.04 7.74 7.97 1ohfA1 MET 502 H 0.10 -0.11 0.07 -0.55 8.47 7.98 1ohfA1 MET 502 HA 0.15 0.09 0.34 -0.75 4.52 4.34 1ohfA1 MET 502 HB2 0.16 -0.16 0.11 -0.04 2.15 2.22 1ohfA1 MET 502 HB3 0.11 0.15 -0.01 -0.04 2.03 2.23 1ohfA1 MET 502 HG2 0.12 -0.03 -0.08 -0.04 2.63 2.61 1ohfA1 MET 502 HG3 0.19 0.03 0.02 -0.04 2.56 2.76 1ohfA1 MET 502 HE3 0.40 0.01 -0.33 -0.04 2.10 2.14 1ohfA1 SER 503 H 0.20 0.10 0.24 -0.55 8.46 8.46 1ohfA1 SER 503 HA 0.14 0.15 0.71 -0.75 4.49 4.74 1ohfA1 SER 503 HB2 0.16 0.06 0.11 -0.04 3.95 4.25 1ohfA1 SER 503 HB3 0.11 0.09 0.09 -0.04 3.93 4.18 1ohfA1 THR 504 H 0.16 0.68 0.44 -0.55 8.28 9.01 1ohfA1 THR 504 HA 0.18 0.25 1.04 -0.75 4.39 5.11 1ohfA1 THR 504 HB -0.00 -0.06 0.12 -0.04 4.32 4.34 1ohfA1 THR 504 HG23 -0.56 0.01 -0.21 -0.04 1.22 0.42 1ohfA1 ALA 505 H 0.12 0.58 0.34 -0.55 8.40 8.89 1ohfA1 ALA 505 HA -0.34 0.34 1.19 -0.75 4.34 4.77 1ohfA1 ALA 505 HB3 -0.71 -0.02 -0.01 -0.04 1.41 0.63 1ohfA1 VAL 506 H -0.23 0.51 0.40 -0.55 8.24 8.37 1ohfA1 VAL 506 HA -0.16 0.21 0.93 -0.75 4.13 4.35 1ohfA1 VAL 506 HB -0.14 0.02 -0.15 -0.04 2.12 1.81 1ohfA1 VAL 506 HG13 -0.08 0.02 -0.06 -0.04 0.97 0.81 1ohfA1 VAL 506 HG23 -0.32 0.03 -0.05 -0.04 0.95 0.56 1ohfA1 CYS 507 H -0.25 0.62 0.37 -0.55 8.50 8.69 1ohfA1 CYS 507 HA -0.30 0.30 1.06 -0.75 4.58 4.89 1ohfA1 CYS 507 HB2 -0.20 0.02 -0.12 -0.04 2.97 2.63 1ohfA1 CYS 507 HB3 -0.12 -0.07 0.09 -0.04 2.97 2.82 1ohfA1 HIS 508 H -0.29 0.64 0.38 -0.55 8.41 8.59 1ohfA1 HIS 508 HA 0.00 0.24 1.23 -0.75 4.63 5.35 1ohfA1 HIS 508 HB2 -0.35 -0.06 0.09 -0.04 3.26 2.89 1ohfA1 HIS 508 HB3 0.12 0.01 -0.04 -0.04 3.20 3.24 1ohfA1 HIS 508 HD2 -0.23 -0.04 -0.30 -0.04 6.97 6.36 1ohfA1 HIS 508 HE1 0.00 0.05 -0.09 -0.04 7.75 7.67 1ohfA1 PHE 509 H 0.26 0.92 0.47 -0.55 8.34 9.44 1ohfA1 PHE 509 HA 0.11 0.22 1.02 -0.75 4.62 5.23 1ohfA1 PHE 509 HB2 -0.20 -0.03 0.17 -0.04 3.15 3.05 1ohfA1 PHE 509 HB3 -0.17 0.00 -0.04 -0.04 3.06 2.81 1ohfA1 PHE 509 HD2 -0.01 0.05 -0.19 -0.04 7.28 7.08 1ohfA1 PHE 509 HE2 -0.23 -0.03 -0.18 -0.04 7.38 6.90 1ohfA1 PHE 509 HZ -0.32 -0.05 -0.12 -0.04 7.32 6.79 1ohfA1 ARG 510 H -0.23 0.67 0.36 -0.55 8.46 8.71 1ohfA1 ARG 510 HA -0.22 0.11 1.01 -0.75 4.34 4.48 1ohfA1 ARG 510 HB2 -0.48 -0.02 -0.09 -0.04 1.90 1.27 1ohfA1 ARG 510 HB3 -1.64 -0.00 0.10 -0.04 1.80 0.22 1ohfA1 ARG 510 HG2 -0.38 -0.04 -0.04 -0.04 1.67 1.17 1ohfA1 ARG 510 HG3 -0.30 0.03 -0.06 -0.04 1.67 1.30 1ohfA1 ARG 510 HD2 -0.13 0.02 0.09 -0.04 3.22 3.16 1ohfA1 ARG 510 HD3 -0.11 -0.07 -0.07 -0.04 3.22 2.94 1ohfA1 SER 511 H -0.17 0.18 0.10 -0.55 8.46 8.01 1ohfA1 SER 511 HA -0.05 0.04 0.29 -0.75 4.49 4.02 1ohfA1 SER 511 HB2 -0.01 0.08 0.09 -0.04 3.95 4.07 1ohfA1 SER 511 HB3 0.05 -0.00 0.14 -0.04 3.93 4.07 1ohfA1 LEU 512 H -0.22 0.44 0.06 -0.55 8.37 8.10 1ohfA1 LEU 512 HA -0.01 0.25 0.61 -0.75 4.35 4.44 1ohfA1 LEU 512 HB2 -0.75 -0.01 -0.02 -0.04 1.64 0.82 1ohfA1 LEU 512 HB3 -0.11 0.13 -0.07 -0.04 1.64 1.56 1ohfA1 LEU 512 HG -0.22 -0.11 -0.23 -0.04 1.64 1.03 1ohfA1 LEU 512 HD13 -0.73 0.00 -0.20 -0.04 0.93 -0.04 1ohfA1 LEU 512 HD23 -0.01 0.02 -0.12 -0.04 0.89 0.73 1ohfA1 SER 513 H 0.10 0.24 0.16 -0.55 8.46 8.42 1ohfA1 SER 513 HA 0.13 0.26 0.53 -0.75 4.49 4.65 1ohfA1 SER 513 HB2 0.08 0.08 0.17 -0.04 3.95 4.23 1ohfA1 SER 513 HB3 0.10 0.09 0.16 -0.04 3.93 4.24 1ohfA1 LYS 514 H 0.10 0.43 0.16 -0.55 8.42 8.55 1ohfA1 LYS 514 HA -0.15 0.16 0.45 -0.75 4.32 4.02 1ohfA1 LYS 514 HB2 -0.06 -0.11 0.05 -0.04 1.87 1.72 1ohfA1 LYS 514 HB3 -0.22 0.01 0.08 -0.04 1.79 1.62 1ohfA1 LYS 514 HG2 -0.19 0.04 -0.17 -0.04 1.46 1.09 1ohfA1 LYS 514 HG3 0.01 -0.04 -0.46 -0.04 1.46 0.93 1ohfA1 LYS 514 HD2 -0.10 -0.07 -0.01 -0.04 1.69 1.47 1ohfA1 LYS 514 HD3 -0.25 -0.03 -0.00 -0.04 1.68 1.36 1ohfA1 LYS 514 HE2 -0.14 -0.03 -0.00 -0.04 2.99 2.78 1ohfA1 LYS 514 HE3 -0.05 0.02 0.01 -0.04 2.99 2.94 1ohfA1 SER 515 H 0.06 0.04 -0.37 -0.55 8.46 7.65 1ohfA1 SER 515 HA -0.01 0.12 0.59 -0.75 4.49 4.44 1ohfA1 SER 515 HB2 0.04 0.11 0.06 -0.04 3.95 4.11 1ohfA1 SER 515 HB3 0.02 0.06 0.17 -0.04 3.93 4.14 1ohfA1 CYS 516 H 0.19 0.38 -0.70 -0.55 8.50 7.82 1ohfA1 CYS 516 HA 0.09 0.31 1.02 -0.75 4.58 5.26 1ohfA1 CYS 516 HB2 0.10 -0.05 -0.05 -0.04 2.97 2.92 1ohfA1 CYS 516 HB3 0.22 0.19 0.08 -0.04 2.97 3.41 1ohfA1 SER 517 H 0.10 0.63 0.25 -0.55 8.46 8.89 1ohfA1 SER 517 HA 0.37 0.24 0.88 -0.75 4.49 5.22 1ohfA1 SER 517 HB2 0.15 0.00 -0.42 -0.04 3.95 3.64 1ohfA1 SER 517 HB3 0.09 -0.01 -0.16 -0.04 3.93 3.81 1ohfA1 ILE 518 H 0.17 0.61 0.15 -0.55 8.25 8.63 1ohfA1 ILE 518 HA -0.08 0.35 1.11 -0.75 4.18 4.82 1ohfA1 ILE 518 HB -0.08 -0.00 0.07 -0.04 1.89 1.83 1ohfA1 ILE 518 HG12 -0.41 0.05 -0.25 -0.04 1.49 0.84 1ohfA1 ILE 518 HG13 -0.22 -0.01 -0.51 -0.04 1.21 0.42 1ohfA1 ILE 518 HG23 -0.26 -0.01 -0.31 -0.04 0.93 0.32 1ohfA1 ILE 518 HD13 -1.26 -0.02 -0.20 -0.04 0.88 -0.64 1ohfA1 VAL 519 H -0.02 0.42 0.24 -0.55 8.24 8.34 1ohfA1 VAL 519 HA 0.05 0.18 0.84 -0.75 4.13 4.44 1ohfA1 VAL 519 HB -0.00 -0.06 0.16 -0.04 2.12 2.17 1ohfA1 VAL 519 HG13 0.01 0.01 -0.16 -0.04 0.97 0.79 1ohfA1 VAL 519 HG23 0.02 -0.00 -0.05 -0.04 0.95 0.88 1ohfA1 THR 520 H 0.09 0.75 0.40 -0.55 8.28 8.98 1ohfA1 THR 520 HA 0.00 0.30 1.18 -0.75 4.39 5.13 1ohfA1 THR 520 HB -0.03 -0.00 -0.10 -0.04 4.32 4.16 1ohfA1 THR 520 HG23 -0.05 0.02 -0.18 -0.04 1.22 0.97 1ohfA1 LYS 521 H 0.03 0.67 0.33 -0.55 8.42 8.90 1ohfA1 LYS 521 HA -0.03 0.17 0.89 -0.75 4.32 4.59 1ohfA1 LYS 521 HB2 0.00 -0.01 0.03 -0.04 1.87 1.85 1ohfA1 LYS 521 HB3 0.05 -0.01 0.25 -0.04 1.79 2.04 1ohfA1 LYS 521 HG2 0.17 -0.03 -0.18 -0.04 1.46 1.38 1ohfA1 LYS 521 HG3 -0.08 0.04 -0.07 -0.04 1.46 1.31 1ohfA1 LYS 521 HD2 0.16 -0.00 -0.07 -0.04 1.69 1.75 1ohfA1 LYS 521 HD3 0.02 0.01 -0.04 -0.04 1.68 1.63 1ohfA1 LYS 521 HE2 0.02 0.03 0.01 -0.04 2.99 3.01 1ohfA1 LYS 521 HE3 0.10 -0.06 -0.02 -0.04 2.99 2.97 1ohfA1 THR 522 H -0.02 0.61 0.29 -0.55 8.28 8.61 1ohfA1 THR 522 HA 0.18 0.33 1.35 -0.75 4.39 5.50 1ohfA1 THR 522 HB 0.16 -0.01 -0.00 -0.04 4.32 4.42 1ohfA1 THR 522 HG23 0.17 0.03 -0.09 -0.04 1.22 1.29 1ohfA1 TYR 523 H 0.35 0.79 0.42 -0.55 8.29 9.30 1ohfA1 TYR 523 HA 0.13 0.31 1.04 -0.75 4.56 5.28 1ohfA1 TYR 523 HB2 0.19 -0.05 0.15 -0.04 3.06 3.30 1ohfA1 TYR 523 HB3 0.28 0.02 -0.12 -0.04 2.98 3.11 1ohfA1 TYR 523 HD2 0.13 0.04 -0.17 -0.04 7.15 7.12 1ohfA1 TYR 523 HE2 0.02 -0.01 -0.09 -0.04 6.85 6.72 1ohfA1 GLN 524 H 0.19 0.65 0.26 -0.55 8.47 9.02 1ohfA1 GLN 524 HA 0.17 0.26 1.15 -0.75 4.36 5.19 1ohfA1 GLN 524 HB2 0.12 0.00 -0.13 -0.04 2.15 2.11 1ohfA1 GLN 524 HB3 0.11 -0.09 0.08 -0.04 2.02 2.08 1ohfA1 GLN 524 HG2 0.17 -0.06 -0.29 -0.04 2.40 2.18 1ohfA1 GLN 524 HG3 0.11 0.07 0.10 -0.04 2.39 2.63 1ohfA1 GLN 524 HE21 -0.06 0.37 0.02 -0.04 6.97 7.26 1ohfA1 GLN 524 HE22 0.02 -0.13 -0.13 -0.04 7.69 7.41 1ohfA1 GLY 525 H -0.36 0.81 0.35 -0.55 8.43 8.69 1ohfA1 GLY 525 HA2 -0.19 0.33 1.24 -0.51 4.01 4.87 1ohfA1 GLY 525 HA3 -1.08 0.00 0.38 -0.51 4.01 2.80 1ohfA1 TRP 526 H -0.26 0.51 0.42 -0.55 7.97 8.10 1ohfA1 TRP 526 HA 0.07 0.08 1.03 -0.75 4.62 5.05 1ohfA1 TRP 526 HB2 0.28 0.01 0.02 -0.04 3.23 3.49 1ohfA1 TRP 526 HB3 0.13 0.03 -0.15 -0.04 3.23 3.20 1ohfA1 TRP 526 HD1 -0.06 0.05 -0.17 -0.04 7.22 7.01 1ohfA1 TRP 526 HE1 -0.14 -0.02 -0.16 -0.04 10.20 9.84 1ohfA1 TRP 526 HE3 0.27 0.06 -0.50 -0.04 7.59 7.38 1ohfA1 TRP 526 HZ2 -0.18 0.03 -0.18 -0.04 7.44 7.07 1ohfA1 TRP 526 HZ3 0.24 -0.06 -0.26 -0.04 7.13 7.01 1ohfA1 TRP 526 HH2 0.24 -0.01 -0.22 -0.04 7.19 7.15 1ohfA1 GLU 527 H 0.36 0.61 0.40 -0.55 8.60 9.42 1ohfA1 GLU 527 HA -0.13 0.27 1.06 -0.75 4.29 4.74 1ohfA1 GLU 527 HB2 -0.04 0.17 0.04 -0.04 2.09 2.21 1ohfA1 GLU 527 HB3 0.04 -0.02 0.11 -0.04 1.99 2.07 1ohfA1 GLU 527 HG2 -0.00 -0.01 -0.19 -0.04 2.34 2.09 1ohfA1 GLU 527 HG3 -0.05 0.06 -0.08 -0.04 2.34 2.23 1ohfA1 GLY 528 H 0.09 0.69 0.41 -0.55 8.43 9.08 1ohfA1 GLY 528 HA2 0.21 0.14 0.81 -0.51 4.01 4.66 1ohfA1 GLY 528 HA3 0.50 0.03 0.35 -0.51 4.01 4.38 1ohfA1 VAL 529 H 0.09 0.50 0.31 -0.55 8.24 8.59 1ohfA1 VAL 529 HA -0.08 0.12 0.99 -0.75 4.13 4.42 1ohfA1 VAL 529 HB -0.07 -0.11 0.20 -0.04 2.12 2.10 1ohfA1 VAL 529 HG13 -0.55 0.08 0.03 -0.04 0.97 0.50 1ohfA1 VAL 529 HG23 -0.18 0.04 0.01 -0.04 0.95 0.78 1ohfA1 THR 530 H 0.25 0.15 0.11 -0.55 8.28 8.24 1ohfA1 THR 530 HA 0.19 0.08 0.60 -0.75 4.39 4.51 1ohfA1 THR 530 HB 0.19 -0.04 -0.02 -0.04 4.32 4.41 1ohfA1 THR 530 HG23 0.31 0.05 -0.19 -0.04 1.22 1.35 1ohfA1 ASN 531 H 0.11 0.14 -0.03 -0.55 8.53 8.20 1ohfA1 ASN 531 HA 0.12 0.17 0.72 -0.75 4.76 5.02 1ohfA1 ASN 531 HB2 0.08 0.05 -0.25 -0.04 2.88 2.73 1ohfA1 ASN 531 HB3 0.06 -0.06 0.05 -0.04 2.79 2.79 1ohfA1 ASN 531 HD21 0.04 0.02 -0.05 -0.04 7.03 6.99 1ohfA1 ASN 531 HD22 0.03 -0.00 -0.03 -0.04 7.74 7.70 1ohfA1 VAL 532 H 0.04 0.21 0.08 -0.55 8.24 8.01 1ohfA1 VAL 532 HA 0.02 0.21 1.01 -0.75 4.13 4.61 1ohfA1 VAL 532 HB 0.02 0.06 -0.04 -0.04 2.12 2.12 1ohfA1 VAL 532 HG13 0.01 0.03 0.01 -0.04 0.97 0.98 1ohfA1 VAL 532 HG23 0.03 0.00 -0.16 -0.04 0.95 0.78 1ohfA1 ASN 533 H 0.01 0.13 0.13 -0.55 8.53 8.24 1ohfA1 ASN 533 HA -0.01 -0.01 0.34 -0.75 4.76 4.33 1ohfA1 ASN 533 HB2 -0.01 0.14 0.08 -0.04 2.88 3.05 1ohfA1 ASN 533 HB3 -0.02 -0.00 0.19 -0.04 2.79 2.93 1ohfA1 ASN 533 HD21 0.00 -0.06 0.00 -0.04 7.03 6.94 1ohfA1 ASN 533 HD22 0.00 0.19 -0.01 -0.04 7.74 7.88 1ohfA1 THR 534 H -0.01 0.08 -0.12 -0.55 8.28 7.69 1ohfA1 THR 534 HA -0.14 0.46 1.14 -0.75 4.39 5.09 1ohfA1 THR 534 HB -0.04 0.13 -0.29 -0.04 4.32 4.08 1ohfA1 THR 534 HG23 0.07 -0.11 -0.16 -0.04 1.22 0.98 1ohfA1 PRO 535 HA 0.06 0.08 0.51 -0.51 4.44 4.58 1ohfA1 PRO 535 HB2 0.18 0.05 -0.00 -0.04 2.28 2.46 1ohfA1 PRO 535 HB3 0.11 0.03 0.11 -0.04 2.02 2.22 1ohfA1 PRO 535 HG2 -0.14 0.09 0.08 -0.04 2.03 2.02 1ohfA1 PRO 535 HG3 -0.06 0.02 0.04 -0.04 2.03 1.99 1ohfA1 PRO 535 HD2 -0.81 0.14 0.31 -0.04 3.68 3.28 1ohfA1 PRO 535 HD3 -0.24 0.31 0.38 -0.04 3.65 4.06 1ohfA1 PHE 536 H -0.01 0.17 -0.26 -0.55 8.34 7.68 1ohfA1 PHE 536 HA 0.42 0.15 0.52 -0.75 4.62 4.96 1ohfA1 PHE 536 HB2 0.24 0.08 -0.07 -0.04 3.15 3.36 1ohfA1 PHE 536 HB3 0.30 -0.02 -0.01 -0.04 3.06 3.28 1ohfA1 PHE 536 HD2 0.34 -0.03 -0.32 -0.04 7.28 7.24 1ohfA1 PHE 536 HE2 0.21 0.00 -0.06 -0.04 7.38 7.48 1ohfA1 PHE 536 HZ 0.14 0.18 -0.00 -0.04 7.32 7.59 1ohfA1 GLY 537 H 0.16 0.26 -0.38 -0.55 8.43 7.93 1ohfA1 GLY 537 HA2 0.14 -0.01 0.26 -0.51 4.01 3.90 1ohfA1 GLY 537 HA3 0.05 0.09 0.24 -0.51 4.01 3.88 1ohfA1 GLN 538 H -0.12 0.16 -0.22 -0.55 8.47 7.74 1ohfA1 GLN 538 HA -0.15 0.08 0.36 -0.75 4.36 3.90 1ohfA1 GLN 538 HB2 -0.27 0.01 0.08 -0.04 2.15 1.92 1ohfA1 GLN 538 HB3 -0.21 -0.03 0.08 -0.04 2.02 1.82 1ohfA1 GLN 538 HG2 -0.73 0.03 -0.01 -0.04 2.40 1.65 1ohfA1 GLN 538 HG3 -1.45 0.04 -0.20 -0.04 2.39 0.74 1ohfA1 GLN 538 HE21 -0.07 -0.03 0.01 -0.04 6.97 6.84 1ohfA1 GLN 538 HE22 -0.18 0.13 0.04 -0.04 7.69 7.63 1ohfA1 PHE 539 H -0.11 0.33 -0.31 -0.55 8.34 7.69 1ohfA1 PHE 539 HA 0.15 0.10 0.53 -0.75 4.62 4.65 1ohfA1 PHE 539 HB2 0.06 0.07 0.05 -0.04 3.15 3.28 1ohfA1 PHE 539 HB3 0.04 -0.04 0.16 -0.04 3.06 3.18 1ohfA1 PHE 539 HD2 0.08 0.03 0.03 -0.04 7.28 7.38 1ohfA1 PHE 539 HE2 0.08 0.03 -0.01 -0.04 7.38 7.44 1ohfA1 PHE 539 HZ 0.05 -0.01 -0.01 -0.04 7.32 7.31 1ohfA1 ALA 540 H 0.08 0.38 -0.38 -0.55 8.40 7.93 1ohfA1 ALA 540 HA 0.22 0.07 0.51 -0.75 4.34 4.39 1ohfA1 ALA 540 HB3 0.21 -0.02 0.02 -0.04 1.41 1.57 1ohfA1 HIS 541 H 0.24 0.50 0.38 -0.55 8.41 8.98 1ohfA1 HIS 541 HA 0.06 0.13 0.71 -0.75 4.63 4.77 1ohfA1 HIS 541 HB2 0.04 0.03 0.10 -0.04 3.26 3.40 1ohfA1 HIS 541 HB3 0.04 -0.15 0.23 -0.04 3.20 3.27 1ohfA1 HIS 541 HD2 0.03 -0.08 0.05 -0.04 6.97 6.92 1ohfA1 HIS 541 HE1 0.09 -0.03 -0.05 -0.04 7.75 7.72 1ohfA1 SER 542 H 0.17 0.07 0.19 -0.55 8.46 8.34 1ohfA1 SER 542 HA 0.16 0.15 0.89 -0.75 4.49 4.93 1ohfA1 SER 542 HB2 0.08 0.14 0.23 -0.04 3.95 4.36 1ohfA1 SER 542 HB3 0.09 -0.05 0.17 -0.04 3.93 4.10 1ohfA1 GLY 543 H 0.06 0.38 -0.15 -0.55 8.43 8.17 1ohfA1 GLY 543 HA2 -0.01 0.01 0.38 -0.51 4.01 3.87 1ohfA1 GLY 543 HA3 -0.02 0.12 0.21 -0.51 4.01 3.81 1ohfA1 LEU 544 H -0.07 0.08 0.09 -0.55 8.37 7.92 1ohfA1 LEU 544 HA -0.04 0.10 0.57 -0.75 4.35 4.23 1ohfA1 LEU 544 HB2 -0.13 0.04 -0.15 -0.04 1.64 1.36 1ohfA1 LEU 544 HB3 -0.08 0.01 -0.03 -0.04 1.64 1.49 1ohfA1 LEU 544 HG -0.07 0.00 -0.10 -0.04 1.64 1.43 1ohfA1 LEU 544 HD13 -0.07 0.01 -0.31 -0.04 0.93 0.52 1ohfA1 LEU 544 HD23 -0.02 0.00 -0.07 -0.04 0.89 0.76 1ohfA1 LEU 545 H -0.05 0.07 0.11 -0.55 8.37 7.96 1ohfA1 LEU 545 HA -0.04 0.12 0.49 -0.75 4.35 4.16 1ohfA1 LEU 545 HB2 -0.08 -0.05 0.04 -0.04 1.64 1.52 1ohfA1 LEU 545 HB3 -0.07 0.05 0.06 -0.04 1.64 1.64 1ohfA1 LEU 545 HG -0.02 0.01 0.03 -0.04 1.64 1.61 1ohfA1 LEU 545 HD13 -0.06 -0.01 0.03 -0.04 0.93 0.84 1ohfA1 LEU 545 HD23 0.00 0.03 -0.04 -0.04 0.89 0.84 1ohfA1 LYS 546 H -0.05 0.16 0.01 -0.55 8.42 7.98 1ohfA1 LYS 546 HA -0.11 0.10 0.01 -0.75 4.32 3.57 1ohfA1 LYS 546 HB2 -0.04 0.13 -0.14 -0.04 1.87 1.77 1ohfA1 LYS 546 HB3 -0.06 -0.03 0.01 -0.04 1.79 1.67 1ohfA1 LYS 546 HG2 -0.10 -0.15 -0.10 -0.04 1.46 1.06 1ohfA1 LYS 546 HG3 -0.08 0.01 0.01 -0.04 1.46 1.36 1ohfA1 LYS 546 HD2 -0.03 0.25 -0.02 -0.04 1.69 1.84 1ohfA1 LYS 546 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.56 1ohfA1 LYS 546 HE2 -0.02 0.04 -0.01 -0.04 2.99 2.96 1ohfA1 LYS 546 HE3 -0.05 -0.06 -0.02 -0.04 2.99 2.82 1ohfA1 ASN 547 H -0.12 0.49 0.15 -0.55 8.53 8.51 1ohfA1 ASN 547 HA -0.15 0.13 0.78 -0.75 4.76 4.77 1ohfA1 ASN 547 HB2 -0.10 0.10 -0.13 -0.04 2.88 2.71 1ohfA1 ASN 547 HB3 -0.10 0.03 0.25 -0.04 2.79 2.93 1ohfA1 ASN 547 HD21 -0.08 0.32 0.09 -0.04 7.03 7.32 1ohfA1 ASN 547 HD22 -0.08 -0.05 0.01 -0.04 7.74 7.59 1ohfA1 ASP 548 H -0.15 0.24 -0.01 -0.55 8.40 7.93 1ohfA1 ASP 548 HA -0.07 0.06 0.35 -0.75 4.63 4.22 1ohfA1 ASP 548 HB2 -0.16 -0.01 0.08 -0.04 2.71 2.59 1ohfA1 ASP 548 HB3 -0.09 0.07 -0.05 -0.04 2.70 2.59 1ohfA1 GLU 549 H -0.13 0.07 -0.29 -0.55 8.60 7.71 1ohfA1 GLU 549 HA -0.08 0.10 0.40 -0.75 4.29 3.95 1ohfA1 GLU 549 HB2 -0.12 -0.06 0.09 -0.04 2.09 1.96 1ohfA1 GLU 549 HB3 -0.11 0.07 -0.00 -0.04 1.99 1.91 1ohfA1 GLU 549 HG2 -0.14 -0.06 0.04 -0.04 2.34 2.14 1ohfA1 GLU 549 HG3 -0.13 -0.03 0.04 -0.04 2.34 2.19 1ohfA1 ILE 550 H -0.09 0.17 -0.04 -0.55 8.25 7.74 1ohfA1 ILE 550 HA -0.14 0.07 0.49 -0.75 4.18 3.84 1ohfA1 ILE 550 HB -0.02 0.04 0.15 -0.04 1.89 2.02 1ohfA1 ILE 550 HG12 -0.32 0.02 -0.01 -0.04 1.49 1.13 1ohfA1 ILE 550 HG13 -0.14 -0.02 0.03 -0.04 1.21 1.04 1ohfA1 ILE 550 HG23 0.19 0.03 -0.15 -0.04 0.93 0.97 1ohfA1 ILE 550 HD13 -0.14 -0.00 -0.12 -0.04 0.88 0.57 1ohfA1 LEU 551 H -0.01 0.44 -0.04 -0.55 8.37 8.22 1ohfA1 LEU 551 HA 0.20 0.04 0.34 -0.75 4.35 4.18 1ohfA1 LEU 551 HB2 -0.02 -0.02 0.08 -0.04 1.64 1.63 1ohfA1 LEU 551 HB3 0.04 0.04 -0.04 -0.04 1.64 1.64 1ohfA1 LEU 551 HG -0.11 0.05 -0.07 -0.04 1.64 1.47 1ohfA1 LEU 551 HD13 -0.08 -0.02 -0.09 -0.04 0.93 0.70 1ohfA1 LEU 551 HD23 -0.26 -0.02 -0.13 -0.04 0.89 0.45 1ohfA1 CYS 552 H 0.01 0.74 -0.17 -0.55 8.50 8.53 1ohfA1 CYS 552 HA 0.05 0.04 0.46 -0.75 4.58 4.37 1ohfA1 CYS 552 HB2 -0.01 -0.07 0.09 -0.04 2.97 2.94 1ohfA1 CYS 552 HB3 -0.02 0.19 0.19 -0.04 2.97 3.29 1ohfA1 LEU 553 H 0.01 0.57 0.03 -0.55 8.37 8.42 1ohfA1 LEU 553 HA 0.02 -0.01 0.44 -0.75 4.35 4.06 1ohfA1 LEU 553 HB2 -0.07 0.03 0.15 -0.04 1.64 1.70 1ohfA1 LEU 553 HB3 -0.08 0.03 0.18 -0.04 1.64 1.73 1ohfA1 LEU 553 HG 0.12 0.01 -0.17 -0.04 1.64 1.55 1ohfA1 LEU 553 HD13 -0.02 -0.02 0.03 -0.04 0.93 0.88 1ohfA1 LEU 553 HD23 -0.27 -0.02 -0.06 -0.04 0.89 0.50 1ohfA1 ALA 554 H 0.18 0.72 -0.16 -0.55 8.40 8.59 1ohfA1 ALA 554 HA 0.21 -0.01 0.40 -0.75 4.34 4.18 1ohfA1 ALA 554 HB3 0.23 0.03 0.08 -0.04 1.41 1.71 1ohfA1 ASP 555 H 0.15 0.40 -0.19 -0.55 8.40 8.21 1ohfA1 ASP 555 HA 0.17 0.05 0.41 -0.75 4.63 4.51 1ohfA1 ASP 555 HB2 0.08 0.12 0.19 -0.04 2.71 3.06 1ohfA1 ASP 555 HB3 0.07 -0.03 -0.00 -0.04 2.70 2.70 1ohfA1 ASP 556 H 0.07 0.43 -0.11 -0.55 8.40 8.24 1ohfA1 ASP 556 HA 0.05 0.05 0.45 -0.75 4.63 4.43 1ohfA1 ASP 556 HB2 0.04 0.08 0.18 -0.04 2.71 2.97 1ohfA1 ASP 556 HB3 0.04 -0.04 0.01 -0.04 2.70 2.67 1ohfA1 LEU 557 H 0.07 0.50 -0.04 -0.55 8.37 8.35 1ohfA1 LEU 557 HA 0.10 -0.01 0.46 -0.75 4.35 4.14 1ohfA1 LEU 557 HB2 0.03 0.16 0.16 -0.04 1.64 1.95 1ohfA1 LEU 557 HB3 0.00 0.00 -0.03 -0.04 1.64 1.58 1ohfA1 LEU 557 HG -0.20 -0.04 0.02 -0.04 1.64 1.38 1ohfA1 LEU 557 HD13 -0.03 0.02 -0.01 -0.04 0.93 0.86 1ohfA1 LEU 557 HD23 -0.15 -0.01 -0.01 -0.04 0.89 0.68 1ohfA1 ALA 558 H 0.10 0.56 -0.19 -0.55 8.40 8.31 1ohfA1 ALA 558 HA -0.01 0.00 0.41 -0.75 4.34 3.99 1ohfA1 ALA 558 HB3 0.14 0.00 0.08 -0.04 1.41 1.60 1ohfA1 THR 559 H 0.05 0.28 -0.49 -0.55 8.28 7.57 1ohfA1 THR 559 HA 0.00 0.09 0.55 -0.75 4.39 4.28 1ohfA1 THR 559 HB 0.03 0.09 0.18 -0.04 4.32 4.59 1ohfA1 THR 559 HG23 0.01 -0.04 -0.03 -0.04 1.22 1.12 1ohfA1 ARG 560 H 0.06 0.27 -0.07 -0.55 8.46 8.16 1ohfA1 ARG 560 HA 0.03 0.03 0.55 -0.75 4.34 4.19 1ohfA1 ARG 560 HB2 0.13 0.03 0.20 -0.04 1.90 2.22 1ohfA1 ARG 560 HB3 0.10 -0.09 -0.02 -0.04 1.80 1.75 1ohfA1 ARG 560 HG2 0.05 -0.04 0.03 -0.04 1.67 1.67 1ohfA1 ARG 560 HG3 0.06 0.06 0.01 -0.04 1.67 1.76 1ohfA1 ARG 560 HD2 0.13 -0.01 -0.06 -0.04 3.22 3.23 1ohfA1 ARG 560 HD3 0.17 -0.03 -0.01 -0.04 3.22 3.30 1ohfA1 LEU 561 H 0.07 0.58 0.01 -0.55 8.37 8.48 1ohfA1 LEU 561 HA 0.05 -0.07 0.49 -0.75 4.35 4.07 1ohfA1 LEU 561 HB2 0.05 0.16 0.08 -0.04 1.64 1.89 1ohfA1 LEU 561 HB3 0.20 -0.19 0.04 -0.04 1.64 1.64 1ohfA1 LEU 561 HG 0.23 0.07 0.11 -0.04 1.64 2.01 1ohfA1 LEU 561 HD13 0.12 -0.01 -0.06 -0.04 0.93 0.93 1ohfA1 LEU 561 HD23 0.13 -0.03 0.02 -0.04 0.89 0.97 1ohfA1 THR 562 H -0.03 0.03 0.21 -0.55 8.28 7.94 1ohfA1 THR 562 HA -0.11 0.16 0.51 -0.75 4.39 4.19 1ohfA1 THR 562 HB -0.17 0.27 0.12 -0.04 4.32 4.49 1ohfA1 THR 562 HG23 -0.08 -0.01 0.10 -0.04 1.22 1.19 1ohfA1 GLY 563 H -0.40 -0.01 -0.06 -0.55 8.43 7.41 1ohfA1 GLY 563 HA2 -0.23 0.02 0.33 -0.51 4.01 3.61 1ohfA1 GLY 563 HA3 -0.40 0.29 0.68 -0.51 4.01 4.07 1ohfA1 VAL 564 H -0.74 0.08 -0.24 -0.55 8.24 6.79 1ohfA1 VAL 564 HA -0.27 0.22 0.94 -0.75 4.13 4.27 1ohfA1 VAL 564 HB -0.16 0.05 0.03 -0.04 2.12 2.00 1ohfA1 VAL 564 HG13 0.14 -0.03 -0.09 -0.04 0.97 0.95 1ohfA1 VAL 564 HG23 -0.10 0.07 -0.41 -0.04 0.95 0.47 1ohfA1 TYR 565 H -0.03 0.75 0.31 -0.55 8.29 8.77 1ohfA1 TYR 565 HA 0.15 0.18 0.79 -0.75 4.56 4.92 1ohfA1 TYR 565 HB2 0.19 0.04 -0.12 -0.04 3.06 3.12 1ohfA1 TYR 565 HB3 0.07 -0.05 0.10 -0.04 2.98 3.05 1ohfA1 TYR 565 HD2 -0.10 0.04 -0.13 -0.04 7.15 6.92 1ohfA1 TYR 565 HE2 -0.17 0.07 -0.05 -0.04 6.85 6.66 1ohfA1 GLY 566 H 0.27 0.15 0.08 -0.55 8.43 8.38 1ohfA1 GLY 566 HA2 0.19 0.23 0.62 -0.51 4.01 4.53 1ohfA1 GLY 566 HA3 0.21 0.03 0.30 -0.51 4.01 4.04 1ohfA1 ALA 567 H -0.05 0.50 -0.35 -0.55 8.40 7.96 1ohfA1 ALA 567 HA -0.06 0.03 0.07 -0.75 4.34 3.62 1ohfA1 ALA 567 HB3 -0.06 0.06 -0.19 -0.04 1.41 1.18 1ohfA1 THR 568 H 0.02 0.38 -0.22 -0.55 8.28 7.91 1ohfA1 THR 568 HA -0.04 0.04 0.30 -0.75 4.39 3.94 1ohfA1 THR 568 HB 0.02 -0.01 0.12 -0.04 4.32 4.40 1ohfA1 THR 568 HG23 0.03 0.10 -0.10 -0.04 1.22 1.21 1ohfA1 ASP 569 H -0.05 0.46 -0.95 -0.55 8.40 7.31 1ohfA1 ASP 569 HA -0.17 0.55 0.64 -0.75 4.63 4.90 1ohfA1 ASP 569 HB2 0.05 0.11 -0.05 -0.04 2.71 2.78 1ohfA1 ASP 569 HB3 -0.16 -0.13 0.01 -0.04 2.70 2.39 1ohfA1 ASN 570 H -0.24 0.63 -0.02 -0.55 8.53 8.35 1ohfA1 ASN 570 HA -0.79 0.05 0.56 -0.75 4.76 3.83 1ohfA1 ASN 570 HB2 -2.00 -0.01 -0.01 -0.04 2.88 0.82 1ohfA1 ASN 570 HB3 -0.48 0.35 0.16 -0.04 2.79 2.78 1ohfA1 ASN 570 HD21 -0.21 0.02 -0.06 -0.04 7.03 6.74 1ohfA1 ASN 570 HD22 -0.39 -0.10 0.00 -0.04 7.74 7.21 1ohfA1 PHE 571 HA -0.02 -0.02 0.22 -0.75 4.62 4.05 1ohfA1 PHE 571 HB2 -0.03 -0.05 0.03 -0.04 3.15 3.06 1ohfA1 PHE 571 HB3 -0.02 -0.03 0.06 -0.04 3.06 3.03 1ohfA1 PHE 571 HD2 -0.03 0.16 -0.11 -0.04 7.28 7.26 1ohfA1 PHE 571 HE2 -0.03 0.02 -0.08 -0.04 7.38 7.25 1ohfA1 PHE 571 HZ -0.01 -0.02 -0.00 -0.04 7.32 7.25 1ohfA1 ALA 572 H 0.15 0.04 -0.23 -0.55 8.40 7.82 1ohfA1 ALA 572 HA -0.10 -0.05 -0.05 -0.75 4.34 3.38 1ohfA1 ALA 572 HB3 -0.01 0.01 -0.10 -0.04 1.41 1.27 1ohfA1 ALA 573 H -0.17 0.33 0.14 -0.55 8.40 8.16 1ohfA1 ALA 573 HA -0.15 -0.07 0.39 -0.75 4.34 3.75 1ohfA1 ALA 573 HB3 -0.07 0.05 0.05 -0.04 1.41 1.41 1ohfA1 ALA 574 H -0.36 0.41 -0.18 -0.55 8.40 7.72 1ohfA1 ALA 574 HA -0.52 0.07 0.40 -0.75 4.34 3.54 1ohfA1 ALA 574 HB3 -0.93 0.07 0.03 -0.04 1.41 0.54 1ohfA1 VAL 575 H -0.25 0.18 -0.13 -0.55 8.24 7.50 1ohfA1 VAL 575 HA -0.10 0.11 0.42 -0.75 4.13 3.81 1ohfA1 VAL 575 HB -0.19 -0.05 -0.02 -0.04 2.12 1.83 1ohfA1 VAL 575 HG13 -0.12 0.07 -0.09 -0.04 0.97 0.78 1ohfA1 VAL 575 HG23 -0.67 0.03 0.00 -0.04 0.95 0.27 1ohfA1 LEU 576 H -0.11 0.14 -0.41 -0.55 8.37 7.44 1ohfA1 LEU 576 HA 0.00 0.08 0.39 -0.75 4.35 4.06 1ohfA1 LEU 576 HB2 -0.16 0.20 -0.03 -0.04 1.64 1.60 1ohfA1 LEU 576 HB3 -0.37 -0.00 -0.06 -0.04 1.64 1.16 1ohfA1 LEU 576 HG -0.12 -0.05 -0.17 -0.04 1.64 1.26 1ohfA1 LEU 576 HD13 -0.16 0.01 -0.22 -0.04 0.93 0.52 1ohfA1 LEU 576 HD23 -0.21 0.05 -0.12 -0.04 0.89 0.57 1ohfA1 ALA 577 H 0.01 0.39 -0.19 -0.55 8.40 8.06 1ohfA1 ALA 577 HA 0.06 0.03 0.41 -0.75 4.34 4.09 1ohfA1 ALA 577 HB3 0.22 0.07 0.10 -0.04 1.41 1.75 1ohfA1 PHE 578 H 0.17 0.47 -0.31 -0.55 8.34 8.12 1ohfA1 PHE 578 HA 0.03 -0.01 0.36 -0.75 4.62 4.26 1ohfA1 PHE 578 HB2 -0.03 0.02 0.11 -0.04 3.15 3.20 1ohfA1 PHE 578 HB3 -0.06 0.20 0.19 -0.04 3.06 3.35 1ohfA1 PHE 578 HD2 -0.02 0.00 0.02 -0.04 7.28 7.25 1ohfA1 PHE 578 HE2 0.01 0.01 -0.02 -0.04 7.38 7.35 1ohfA1 PHE 578 HZ 0.01 0.01 -0.03 -0.04 7.32 7.28 1ohfA1 ALA 579 H 0.04 0.56 -0.07 -0.55 8.40 8.38 1ohfA1 ALA 579 HA -0.27 0.00 0.38 -0.75 4.34 3.70 1ohfA1 ALA 579 HB3 -0.09 0.01 0.05 -0.04 1.41 1.34 1ohfA1 ALA 580 H 0.17 0.85 -0.22 -0.55 8.40 8.66 1ohfA1 ALA 580 HA 0.35 -0.04 0.45 -0.75 4.34 4.35 1ohfA1 ALA 580 HB3 0.12 0.02 0.09 -0.04 1.41 1.60 1ohfA1 ASN 581 H 0.07 0.65 -0.09 -0.55 8.53 8.60 1ohfA1 ASN 581 HA 0.05 -0.02 0.42 -0.75 4.76 4.46 1ohfA1 ASN 581 HB2 0.09 0.15 0.18 -0.04 2.88 3.26 1ohfA1 ASN 581 HB3 0.07 -0.07 0.01 -0.04 2.79 2.76 1ohfA1 ASN 581 HD21 0.11 -0.06 -0.08 -0.04 7.03 6.97 1ohfA1 ASN 581 HD22 0.18 -0.02 -0.07 -0.04 7.74 7.78 1ohfA1 MET 582 H -0.12 0.57 -0.16 -0.55 8.47 8.22 1ohfA1 MET 582 HA -0.05 0.02 0.42 -0.75 4.52 4.15 1ohfA1 MET 582 HB2 -0.17 0.10 0.13 -0.04 2.15 2.17 1ohfA1 MET 582 HB3 -0.13 -0.06 0.02 -0.04 2.03 1.83 1ohfA1 MET 582 HG2 -0.82 0.36 0.06 -0.04 2.63 2.19 1ohfA1 MET 582 HG3 -0.63 -0.03 -0.01 -0.04 2.56 1.85 1ohfA1 MET 582 HE3 0.03 -0.01 -0.01 -0.04 2.10 2.07 1ohfA1 LEU 583 H 0.00 0.58 -0.09 -0.55 8.37 8.32 1ohfA1 LEU 583 HA -0.12 -0.00 0.42 -0.75 4.35 3.90 1ohfA1 LEU 583 HB2 -0.08 0.20 0.16 -0.04 1.64 1.88 1ohfA1 LEU 583 HB3 -0.04 0.04 0.05 -0.04 1.64 1.66 1ohfA1 LEU 583 HG -0.54 -0.01 0.01 -0.04 1.64 1.06 1ohfA1 LEU 583 HD13 -0.33 -0.00 -0.04 -0.04 0.93 0.51 1ohfA1 LEU 583 HD23 -0.16 -0.03 -0.02 -0.04 0.89 0.64 1ohfA1 THR 584 H 0.02 0.72 -0.10 -0.55 8.28 8.38 1ohfA1 THR 584 HA -0.00 -0.04 0.39 -0.75 4.39 3.98 1ohfA1 THR 584 HB 0.02 0.14 0.16 -0.04 4.32 4.60 1ohfA1 THR 584 HG23 0.01 -0.03 -0.08 -0.04 1.22 1.08 1ohfA1 SER 585 H -0.01 0.54 -0.35 -0.55 8.46 8.11 1ohfA1 SER 585 HA 0.00 -0.04 0.36 -0.75 4.49 4.06 1ohfA1 SER 585 HB2 -0.00 0.28 0.22 -0.04 3.95 4.41 1ohfA1 SER 585 HB3 -0.01 0.05 0.05 -0.04 3.93 3.98 1ohfA1 VAL 586 H -0.04 0.43 -0.23 -0.55 8.24 7.85 1ohfA1 VAL 586 HA -0.03 0.02 0.52 -0.75 4.13 3.90 1ohfA1 VAL 586 HB -0.07 0.15 0.21 -0.04 2.12 2.37 1ohfA1 VAL 586 HG13 -0.06 -0.03 -0.08 -0.04 0.97 0.76 1ohfA1 VAL 586 HG23 -0.05 0.05 0.06 -0.04 0.95 0.97 1ohfA1 LEU 587 H -0.04 0.55 0.01 -0.55 8.37 8.35 1ohfA1 LEU 587 HA -0.03 -0.04 0.40 -0.75 4.35 3.92 1ohfA1 LEU 587 HB2 -0.02 0.16 0.14 -0.04 1.64 1.88 1ohfA1 LEU 587 HB3 -0.02 -0.06 0.05 -0.04 1.64 1.57 1ohfA1 LEU 587 HG -0.05 0.21 0.05 -0.04 1.64 1.80 1ohfA1 LEU 587 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.82 1ohfA1 LEU 587 HD23 -0.05 -0.03 -0.01 -0.04 0.89 0.76 1ohfA1 LYS 588 H -0.01 0.56 -0.31 -0.55 8.42 8.10 1ohfA1 LYS 588 HA -0.00 -0.02 0.37 -0.75 4.32 3.91 1ohfA1 LYS 588 HB2 -0.00 0.19 0.16 -0.04 1.87 2.17 1ohfA1 LYS 588 HB3 -0.00 -0.04 -0.07 -0.04 1.79 1.64 1ohfA1 LYS 588 HG2 0.00 -0.06 0.02 -0.04 1.46 1.38 1ohfA1 LYS 588 HG3 0.00 0.07 -0.04 -0.04 1.46 1.45 1ohfA1 LYS 588 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 1ohfA1 LYS 588 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.59 1ohfA1 LYS 588 HE2 0.01 0.01 -0.05 -0.04 2.99 2.91 1ohfA1 LYS 588 HE3 0.01 0.05 0.00 -0.04 2.99 3.01 1ohfA1 SER 589 H -0.01 0.45 -0.14 -0.55 8.46 8.22 1ohfA1 SER 589 HA -0.00 -0.02 0.42 -0.75 4.49 4.14 1ohfA1 SER 589 HB2 -0.01 0.17 0.24 -0.04 3.95 4.30 1ohfA1 SER 589 HB3 -0.01 -0.06 0.05 -0.04 3.93 3.88 1ohfA1 GLU 590 H -0.02 0.43 -0.08 -0.55 8.60 8.39 1ohfA1 GLU 590 HA -0.01 0.01 0.36 -0.75 4.29 3.90 1ohfA1 GLU 590 HB2 -0.01 0.19 0.23 -0.04 2.09 2.45 1ohfA1 GLU 590 HB3 -0.01 -0.03 0.01 -0.04 1.99 1.92 1ohfA1 GLU 590 HG2 -0.02 0.00 0.09 -0.04 2.34 2.37 1ohfA1 GLU 590 HG3 -0.03 0.09 0.07 -0.04 2.34 2.43 1ohfA1 ALA 591 H -0.01 0.57 -0.05 -0.55 8.40 8.36 1ohfA1 ALA 591 HA -0.00 -0.05 0.37 -0.75 4.34 3.91 1ohfA1 ALA 591 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 1ohfA1 THR 592 H -0.00 0.69 -0.18 -0.55 8.28 8.24 1ohfA1 THR 592 HA 0.00 -0.05 0.45 -0.75 4.39 4.03 1ohfA1 THR 592 HB -0.00 0.14 0.26 -0.04 4.32 4.68 1ohfA1 THR 592 HG23 0.00 -0.03 -0.11 -0.04 1.22 1.04 1ohfA1 THR 593 H -0.00 0.80 0.15 -0.55 8.28 8.67 1ohfA1 THR 593 HA 0.00 -0.04 0.37 -0.75 4.39 3.96 1ohfA1 THR 593 HB -0.00 0.12 0.16 -0.04 4.32 4.56 1ohfA1 THR 593 HG23 0.00 -0.02 -0.09 -0.04 1.22 1.07 1ohfA1 SER 594 H 0.00 0.86 -0.18 -0.55 8.46 8.59 1ohfA1 SER 594 HA 0.01 -0.01 0.35 -0.75 4.49 4.09 1ohfA1 SER 594 HB2 0.00 -0.00 -0.03 -0.04 3.95 3.88 1ohfA1 SER 594 HB3 0.00 0.23 0.25 -0.04 3.93 4.37 1ohfA1 VAL 595 H 0.00 0.75 0.13 -0.55 8.24 8.58 1ohfA1 VAL 595 HA 0.00 -0.05 0.39 -0.75 4.13 3.72 1ohfA1 VAL 595 HB 0.00 0.10 0.15 -0.04 2.12 2.33 1ohfA1 VAL 595 HG13 0.00 -0.03 -0.04 -0.04 0.97 0.86 1ohfA1 VAL 595 HG23 0.00 0.03 0.09 -0.04 0.95 1.03 1ohfA1 ILE 596 H 0.00 0.56 -0.30 -0.55 8.25 7.97 1ohfA1 ILE 596 HA 0.00 -0.02 0.47 -0.75 4.18 3.89 1ohfA1 ILE 596 HB 0.00 0.15 0.13 -0.04 1.89 2.13 1ohfA1 ILE 596 HG12 0.00 -0.08 0.02 -0.04 1.49 1.40 1ohfA1 ILE 596 HG13 0.00 0.11 0.05 -0.04 1.21 1.32 1ohfA1 ILE 596 HG23 0.00 -0.03 -0.12 -0.04 0.93 0.74 1ohfA1 ILE 596 HD13 0.00 -0.04 -0.06 -0.04 0.88 0.75 1ohfA1 LYS 597 H 0.00 0.54 -0.10 -0.55 8.42 8.31 1ohfA1 LYS 597 HA 0.01 0.05 0.60 -0.75 4.32 4.22 1ohfA1 LYS 597 HB2 0.01 0.07 0.13 -0.04 1.87 2.04 1ohfA1 LYS 597 HB3 0.01 -0.10 0.19 -0.04 1.79 1.84 1ohfA1 LYS 597 HG2 0.01 -0.06 0.01 -0.04 1.46 1.37 1ohfA1 LYS 597 HG3 0.00 0.19 0.06 -0.04 1.46 1.68 1ohfA1 LYS 597 HD2 0.01 -0.00 -0.04 -0.04 1.69 1.61 1ohfA1 LYS 597 HD3 0.01 -0.05 0.02 -0.04 1.68 1.62 1ohfA1 LYS 597 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 1ohfA1 LYS 597 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.92 1ohfA1 GLU 598 H 0.00 0.20 -0.97 -0.55 8.60 7.29 1ohfA1 GLU 598 HA 0.01 0.03 0.71 -0.75 4.29 4.29 1ohfA1 GLU 598 HB2 0.00 0.29 0.30 -0.04 2.09 2.64 1ohfA1 GLU 598 HB3 0.00 -0.12 0.10 -0.04 1.99 1.93 1ohfA1 GLU 598 HG2 0.01 0.22 -0.14 -0.04 2.34 2.38 1ohfA1 GLU 598 HG3 0.01 -0.12 -0.02 -0.04 2.34 2.17 1ohfA1 LEU 599 H 0.00 0.25 0.12 -0.55 8.37 8.20 1ohfA1 LEU 599 HA 0.00 0.06 0.29 -0.75 4.35 3.94 1ohfA1 LEU 599 HB2 0.00 0.03 0.11 -0.04 1.64 1.74 1ohfA1 LEU 599 HB3 0.00 -0.04 0.08 -0.04 1.64 1.64 1ohfA1 LEU 599 HG 0.00 0.16 0.16 -0.04 1.64 1.92 1ohfA1 LEU 599 HD13 0.00 -0.02 0.03 -0.04 0.93 0.91 1ohfA1 LEU 599 HD23 0.00 -0.03 -0.03 -0.04 0.89 0.80