============================================================================= 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 21 1.000 -31.184 110.302 108.130 -99.200 -91.000 PHE 31 1.000 -28.141 97.169 104.439 -99.200 -91.000 TRP 34 1.040 -30.198 91.363 103.798 -99.200 -91.000 TRP6 34 1.020 -30.900 92.476 105.778 -99.200 -91.000 TRP 48 1.040 -20.700 87.278 122.076 -99.200 -91.000 TRP6 48 1.020 -22.284 85.880 121.033 -99.200 -91.000 TYR 49 0.840 -18.401 80.929 116.670 -99.200 -91.000 PHE 50 1.000 -13.420 81.887 116.827 -99.200 -91.000 TYR 52 0.840 -22.364 82.265 124.386 -99.200 -91.000 TYR 68 0.840 -12.200 90.781 123.001 -99.200 -91.000 PHE 78 1.000 -26.868 104.946 124.563 -99.200 -91.000 TYR 88 0.840 -10.328 87.417 143.560 -99.200 -91.000 TRP 107 1.040 -7.614 72.091 150.997 -99.200 -91.000 TRP6 107 1.020 -8.606 74.145 150.359 -99.200 -91.000 TYR 114 0.840 -26.065 81.136 142.486 -99.200 -91.000 PHE 117 1.000 -22.993 95.374 136.721 -99.200 -91.000 TYR 121 0.840 -14.623 82.465 142.978 -99.200 -91.000 PHE 122 1.000 -21.814 83.461 146.767 -99.200 -91.000 TRP 143 1.040 -22.171 83.673 157.938 -99.200 -91.000 TRP6 143 1.020 -20.869 84.577 156.181 -99.200 -91.000 TRP 150 1.040 -22.799 92.935 150.044 -99.200 -91.000 TRP6 150 1.020 -21.794 92.302 147.995 -99.200 -91.000 TRP 159 1.040 -10.207 80.706 153.412 -99.200 -91.000 TRP6 159 1.020 -11.729 79.747 151.879 -99.200 -91.000 PHE 160 1.000 -15.414 87.046 157.480 -99.200 -91.000 PHE 162 1.000 -20.543 77.832 156.356 -99.200 -91.000 TRP 168 1.040 -18.273 72.382 157.114 -99.200 -91.000 TRP6 168 1.020 -18.226 71.847 154.820 -99.200 -91.000 PHE 169 1.000 -12.638 78.023 158.362 -99.200 -91.000 HIS 176 0.900 -11.717 93.948 143.860 -99.200 -91.000 TYR 179 0.840 -17.158 94.893 146.273 -99.200 -91.000 TYR 195 0.840 -26.447 93.343 134.746 -99.200 -91.000 TYR 199 0.840 -16.777 87.403 127.163 -99.200 -91.000 PHE 216 1.000 -12.773 62.008 140.475 -99.200 -91.000 TRP 217 1.040 -11.514 68.060 138.154 -99.200 -91.000 TRP6 217 1.020 -12.983 68.705 136.411 -99.200 -91.000 HIS 221 0.900 -21.836 75.832 133.023 -99.200 -91.000 TYR 222 0.840 -26.434 71.700 138.169 -99.200 -91.000 PHE 239 1.000 -42.346 97.154 160.270 -99.200 -91.000 HIS 241 0.900 -35.895 98.679 163.651 -99.200 -91.000 PHE 243 1.000 -25.374 97.016 167.949 -99.200 -91.000 TRP 258 1.040 -30.242 98.778 166.512 -99.200 -91.000 TRP6 258 1.020 -30.564 100.418 168.193 -99.200 -91.000 TRP 274 1.040 -16.352 104.009 168.403 -99.200 -91.000 TRP6 274 1.020 -16.792 101.776 167.733 -99.200 -91.000 PHE 282 1.000 -25.992 103.337 165.357 -99.200 -91.000 TRP 284 1.040 -22.180 105.378 164.150 -99.200 -91.000 TRP6 284 1.020 -21.097 107.456 164.483 -99.200 -91.000 HIS 286 0.900 -12.414 100.321 166.044 -99.200 -91.000 PHE 289 1.000 -2.838 98.324 163.022 -99.200 -91.000 TYR 298 0.840 -29.259 106.218 167.357 -99.200 -91.000 TYR 304 0.840 -37.359 104.369 165.113 -99.200 -91.000 TYR 308 0.840 -33.057 93.174 176.682 -99.200 -91.000 PHE 309 1.000 -36.074 86.594 172.450 -99.200 -91.000 TRP 316 1.040 -39.544 89.956 171.882 -99.200 -91.000 TRP6 316 1.020 -37.836 90.947 170.572 -99.200 -91.000 PHE 319 1.000 -31.488 98.940 174.327 -99.200 -91.000 PHE 328 1.000 -25.008 101.735 170.258 -99.200 -91.000 PHE 365 1.000 -31.400 95.818 170.555 -99.200 -91.000 PHE 388 1.000 -16.881 64.798 144.194 -99.200 -91.000 TYR 410 0.840 -12.053 77.308 129.964 -99.200 -91.000 HIS 413 0.900 -21.354 80.723 134.511 -99.200 -91.000 PHE 421 1.000 -26.954 86.045 124.870 -99.200 -91.000 PHE 429 1.000 -33.593 100.801 143.801 -99.200 -91.000 PHE 434 1.000 -27.434 82.523 147.537 -99.200 -91.000 PHE 439 1.000 -33.102 78.648 154.413 -99.200 -91.000 PHE 448 1.000 -33.902 98.422 153.825 -99.200 -91.000 HIS 465 0.900 -19.639 70.923 144.470 -99.200 -91.000 PHE 466 1.000 -11.475 71.998 142.371 -99.200 -91.000 TYR 480 0.840 -10.131 85.521 130.594 -99.200 -91.000 TRP 483 1.040 -19.529 94.439 132.487 -99.200 -91.000 TRP6 483 1.020 -20.424 96.624 132.320 -99.200 -91.000 PHE 493 1.000 -18.224 102.049 134.557 -99.200 -91.000 PHE 496 1.000 -13.742 104.560 128.861 -99.200 -91.000 HIS 498 0.900 -16.947 103.927 121.205 -99.200 -91.000 TYR 522 0.840 -15.366 72.796 127.786 -99.200 -91.000 PHE 528 1.000 -5.687 71.719 121.289 -99.200 -91.000 PHE 535 1.000 -16.914 71.333 118.632 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ohfB1 ASP 44 HA 0.01 0.12 0.16 -0.75 4.63 4.17 1ohfB1 ASP 44 HB2 0.01 0.10 0.11 -0.04 2.71 2.89 1ohfB1 ASP 44 HB3 0.01 -0.24 0.22 -0.04 2.70 2.64 1ohfB1 ASN 45 H 0.01 0.16 0.15 -0.55 8.53 8.30 1ohfB1 ASN 45 HA 0.01 0.17 0.63 -0.75 4.76 4.82 1ohfB1 ASN 45 HB2 0.01 -0.01 0.13 -0.04 2.88 2.97 1ohfB1 ASN 45 HB3 0.01 0.01 0.05 -0.04 2.79 2.82 1ohfB1 ASN 45 HD21 0.01 0.05 0.01 -0.04 7.03 7.05 1ohfB1 ASN 45 HD22 0.01 -0.01 0.02 -0.04 7.74 7.72 1ohfB1 VAL 46 H 0.01 0.08 -0.04 -0.55 8.24 7.74 1ohfB1 VAL 46 HA 0.01 0.08 0.37 -0.75 4.13 3.83 1ohfB1 VAL 46 HB 0.01 0.04 0.09 -0.04 2.12 2.21 1ohfB1 VAL 46 HG13 0.01 0.02 -0.10 -0.04 0.97 0.86 1ohfB1 VAL 46 HG23 0.01 -0.00 0.06 -0.04 0.95 0.97 1ohfB1 THR 47 H 0.01 0.23 -0.23 -0.55 8.28 7.75 1ohfB1 THR 47 HA 0.01 0.02 0.30 -0.75 4.39 3.96 1ohfB1 THR 47 HB 0.02 0.01 -0.03 -0.04 4.32 4.28 1ohfB1 THR 47 HG23 0.01 -0.01 0.03 -0.04 1.22 1.21 1ohfB1 ALA 48 H 0.02 0.21 -0.58 -0.55 8.40 7.50 1ohfB1 ALA 48 HA 0.03 0.08 0.39 -0.75 4.34 4.09 1ohfB1 ALA 48 HB3 0.02 0.07 0.18 -0.04 1.41 1.64 1ohfB1 ALA 49 H 0.01 0.76 0.11 -0.55 8.40 8.74 1ohfB1 ALA 49 HA 0.02 -0.01 0.41 -0.75 4.34 4.00 1ohfB1 ALA 49 HB3 0.01 0.00 0.10 -0.04 1.41 1.48 1ohfB1 ALA 50 H 0.01 0.50 -0.52 -0.55 8.40 7.85 1ohfB1 ALA 50 HA 0.01 -0.02 0.42 -0.75 4.34 3.99 1ohfB1 ALA 50 HB3 0.01 0.07 0.08 -0.04 1.41 1.53 1ohfB1 GLN 51 H 0.02 0.63 0.00 -0.55 8.47 8.57 1ohfB1 GLN 51 HA 0.01 -0.01 0.48 -0.75 4.36 4.08 1ohfB1 GLN 51 HB2 0.03 0.15 0.18 -0.04 2.15 2.48 1ohfB1 GLN 51 HB3 0.03 -0.02 0.05 -0.04 2.02 2.04 1ohfB1 GLN 51 HG2 0.02 -0.09 0.03 -0.04 2.40 2.32 1ohfB1 GLN 51 HG3 0.02 0.23 0.15 -0.04 2.39 2.75 1ohfB1 GLN 51 HE21 0.05 0.01 0.00 -0.04 6.97 7.00 1ohfB1 GLN 51 HE22 0.03 -0.07 0.00 -0.04 7.69 7.62 1ohfB1 GLU 52 H 0.02 0.64 -0.01 -0.55 8.60 8.70 1ohfB1 GLU 52 HA 0.03 0.01 0.37 -0.75 4.29 3.94 1ohfB1 GLU 52 HB2 0.02 0.06 0.14 -0.04 2.09 2.27 1ohfB1 GLU 52 HB3 0.02 0.04 0.05 -0.04 1.99 2.05 1ohfB1 GLU 52 HG2 0.03 0.02 0.00 -0.04 2.34 2.35 1ohfB1 GLU 52 HG3 0.02 -0.05 -0.02 -0.04 2.34 2.26 1ohfB1 LEU 53 H 0.01 0.66 -0.27 -0.55 8.37 8.22 1ohfB1 LEU 53 HA 0.00 -0.01 0.38 -0.75 4.35 3.96 1ohfB1 LEU 53 HB2 0.01 0.31 0.22 -0.04 1.64 2.14 1ohfB1 LEU 53 HB3 0.00 0.07 0.08 -0.04 1.64 1.75 1ohfB1 LEU 53 HG 0.00 -0.02 0.01 -0.04 1.64 1.59 1ohfB1 LEU 53 HD13 0.00 -0.02 0.02 -0.04 0.93 0.90 1ohfB1 LEU 53 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.83 1ohfB1 GLY 54 H 0.00 0.45 -0.12 -0.55 8.43 8.22 1ohfB1 GLY 54 HA2 -0.01 0.02 0.44 -0.51 4.01 3.95 1ohfB1 GLY 54 HA3 -0.01 0.02 0.31 -0.51 4.01 3.82 1ohfB1 GLN 55 H -0.00 0.69 -0.23 -0.55 8.47 8.39 1ohfB1 GLN 55 HA -0.03 -0.01 0.37 -0.75 4.36 3.94 1ohfB1 GLN 55 HB2 0.01 0.26 0.10 -0.04 2.15 2.47 1ohfB1 GLN 55 HB3 -0.01 -0.27 -0.01 -0.04 2.02 1.69 1ohfB1 GLN 55 HG2 0.00 -0.09 -0.03 -0.04 2.40 2.24 1ohfB1 GLN 55 HG3 0.02 0.45 -0.01 -0.04 2.39 2.81 1ohfB1 GLN 55 HE21 0.12 -0.03 -0.38 -0.04 6.97 6.64 1ohfB1 GLN 55 HE22 0.08 0.00 -0.14 -0.04 7.69 7.59 1ohfB1 SER 56 H -0.01 0.42 -0.67 -0.55 8.46 7.65 1ohfB1 SER 56 HA -0.02 -0.04 0.93 -0.75 4.49 4.61 1ohfB1 SER 56 HB2 -0.00 -0.06 0.13 -0.04 3.95 3.97 1ohfB1 SER 56 HB3 -0.00 -0.06 -0.00 -0.04 3.93 3.83 1ohfB1 LEU 57 H -0.03 0.14 -0.08 -0.55 8.37 7.85 1ohfB1 LEU 57 HA -0.01 0.30 1.21 -0.75 4.35 5.09 1ohfB1 LEU 57 HB2 -0.02 0.04 0.06 -0.04 1.64 1.68 1ohfB1 LEU 57 HB3 -0.02 -0.06 0.11 -0.04 1.64 1.63 1ohfB1 LEU 57 HG -0.01 0.16 -0.10 -0.04 1.64 1.64 1ohfB1 LEU 57 HD13 -0.01 -0.03 0.04 -0.04 0.93 0.89 1ohfB1 LEU 57 HD23 -0.01 0.02 -0.00 -0.04 0.89 0.86 1ohfB1 ASP 58 H -0.02 0.09 -0.05 -0.55 8.40 7.87 1ohfB1 ASP 58 HA -0.01 0.21 1.08 -0.75 4.63 5.15 1ohfB1 ASP 58 HB2 -0.02 0.02 0.06 -0.04 2.71 2.72 1ohfB1 ASP 58 HB3 -0.02 0.04 -0.00 -0.04 2.70 2.68 1ohfB1 ALA 59 H -0.01 0.16 0.02 -0.55 8.40 8.02 1ohfB1 ALA 59 HA -0.01 -0.02 0.28 -0.75 4.34 3.84 1ohfB1 ALA 59 HB3 -0.01 0.03 0.01 -0.04 1.41 1.40 1ohfB1 ASN 60 H -0.01 0.09 0.14 -0.55 8.53 8.21 1ohfB1 ASN 60 HA -0.00 -0.00 0.61 -0.75 4.76 4.61 1ohfB1 ASN 60 HB2 -0.00 -0.01 0.21 -0.04 2.88 3.04 1ohfB1 ASN 60 HB3 -0.00 0.14 0.05 -0.04 2.79 2.93 1ohfB1 ASN 60 HD21 -0.01 -0.06 0.03 -0.04 7.03 6.95 1ohfB1 ASN 60 HD22 -0.00 0.02 0.08 -0.04 7.74 7.80 1ohfB1 VAL 61 H -0.00 0.13 0.26 -0.55 8.24 8.07 1ohfB1 VAL 61 HA -0.01 0.18 0.83 -0.75 4.13 4.38 1ohfB1 VAL 61 HB -0.00 0.01 0.05 -0.04 2.12 2.13 1ohfB1 VAL 61 HG13 -0.01 -0.02 -0.02 -0.04 0.97 0.89 1ohfB1 VAL 61 HG23 -0.01 0.05 -0.22 -0.04 0.95 0.73 1ohfB1 ILE 62 H -0.00 0.05 0.06 -0.55 8.25 7.81 1ohfB1 ILE 62 HA -0.02 0.23 0.92 -0.75 4.18 4.56 1ohfB1 ILE 62 HB 0.00 -0.15 0.17 -0.04 1.89 1.87 1ohfB1 ILE 62 HG12 0.02 -0.10 0.04 -0.04 1.49 1.41 1ohfB1 ILE 62 HG13 0.05 0.15 -0.16 -0.04 1.21 1.20 1ohfB1 ILE 62 HG23 0.00 -0.00 -0.11 -0.04 0.93 0.78 1ohfB1 ILE 62 HD13 0.05 0.01 -0.02 -0.04 0.88 0.88 1ohfB1 THR 63 H -0.08 0.08 0.12 -0.55 8.28 7.86 1ohfB1 THR 63 HA -0.13 0.09 0.38 -0.75 4.39 3.98 1ohfB1 THR 63 HB -0.40 -0.07 0.16 -0.04 4.32 3.97 1ohfB1 THR 63 HG23 -0.53 0.01 -0.12 -0.04 1.22 0.53 1ohfB1 PHE 64 H -0.05 -0.01 -0.03 -0.55 8.34 7.70 1ohfB1 PHE 64 HA -0.01 0.16 0.59 -0.75 4.62 4.61 1ohfB1 PHE 64 HB2 -0.01 -0.06 0.05 -0.04 3.15 3.09 1ohfB1 PHE 64 HB3 -0.02 0.12 0.03 -0.04 3.06 3.16 1ohfB1 PHE 64 HD2 -0.00 0.02 0.03 -0.04 7.28 7.29 1ohfB1 PHE 64 HE2 0.00 0.00 0.00 -0.04 7.38 7.35 1ohfB1 PHE 64 HZ 0.01 0.00 -0.00 -0.04 7.32 7.28 1ohfB1 PRO 65 HA 0.03 -0.04 0.43 -0.51 4.44 4.35 1ohfB1 PRO 65 HB2 -0.00 0.08 0.08 -0.04 2.28 2.40 1ohfB1 PRO 65 HB3 0.00 -0.03 0.07 -0.04 2.02 2.02 1ohfB1 PRO 65 HG2 0.07 0.03 0.09 -0.04 2.03 2.18 1ohfB1 PRO 65 HG3 0.06 0.05 0.10 -0.04 2.03 2.20 1ohfB1 PRO 65 HD2 0.20 0.08 0.20 -0.04 3.68 4.12 1ohfB1 PRO 65 HD3 0.21 0.17 0.26 -0.04 3.65 4.25 1ohfB1 THR 66 H -0.01 0.01 0.25 -0.55 8.28 7.99 1ohfB1 THR 66 HA -0.02 0.20 0.87 -0.75 4.39 4.69 1ohfB1 THR 66 HB -0.02 -0.01 0.12 -0.04 4.32 4.37 1ohfB1 THR 66 HG23 0.01 0.01 0.01 -0.04 1.22 1.21 1ohfB1 ASN 67 H -0.04 -0.11 0.12 -0.55 8.53 7.96 1ohfB1 ASN 67 HA -0.08 0.27 0.89 -0.75 4.76 5.08 1ohfB1 ASN 67 HB2 -0.03 -0.04 0.07 -0.04 2.88 2.84 1ohfB1 ASN 67 HB3 -0.05 -0.36 0.38 -0.04 2.79 2.72 1ohfB1 ASN 67 HD21 -0.02 0.02 -0.18 -0.04 7.03 6.81 1ohfB1 ASN 67 HD22 -0.01 -0.03 -0.00 -0.04 7.74 7.65 1ohfB1 VAL 68 H -0.08 0.12 0.39 -0.55 8.24 8.11 1ohfB1 VAL 68 HA -0.21 0.14 0.72 -0.75 4.13 4.02 1ohfB1 VAL 68 HB -0.26 0.04 -0.04 -0.04 2.12 1.82 1ohfB1 VAL 68 HG13 -0.03 0.02 -0.12 -0.04 0.97 0.80 1ohfB1 VAL 68 HG23 -1.07 0.02 0.02 -0.04 0.95 -0.12 1ohfB1 ALA 69 H -0.04 -0.07 0.27 -0.55 8.40 8.01 1ohfB1 ALA 69 HA 0.01 0.12 0.28 -0.75 4.34 4.01 1ohfB1 ALA 69 HB3 -0.00 0.04 -0.06 -0.04 1.41 1.34 1ohfB1 THR 70 H 0.01 0.01 -0.45 -0.55 8.28 7.30 1ohfB1 THR 70 HA 0.04 0.27 0.93 -0.75 4.39 4.87 1ohfB1 THR 70 HB 0.03 0.02 0.19 -0.04 4.32 4.52 1ohfB1 THR 70 HG23 0.02 -0.00 -0.10 -0.04 1.22 1.09 1ohfB1 MET 71 H 0.08 0.65 -0.34 -0.55 8.47 8.31 1ohfB1 MET 71 HA 0.12 0.16 0.80 -0.75 4.52 4.85 1ohfB1 MET 71 HB2 0.19 0.06 0.24 -0.04 2.15 2.59 1ohfB1 MET 71 HB3 0.31 -0.05 0.12 -0.04 2.03 2.36 1ohfB1 MET 71 HG2 0.09 0.08 -0.07 -0.04 2.63 2.68 1ohfB1 MET 71 HG3 0.03 -0.17 -0.34 -0.04 2.56 2.05 1ohfB1 MET 71 HE3 0.16 -0.01 0.03 -0.04 2.10 2.24 1ohfB1 PRO 72 HA 0.09 0.09 0.37 -0.51 4.44 4.48 1ohfB1 PRO 72 HB2 0.06 -0.05 0.08 -0.04 2.28 2.33 1ohfB1 PRO 72 HB3 0.05 0.06 0.06 -0.04 2.02 2.15 1ohfB1 PRO 72 HG2 0.05 0.05 0.06 -0.04 2.03 2.15 1ohfB1 PRO 72 HG3 0.06 0.08 0.04 -0.04 2.03 2.16 1ohfB1 PRO 72 HD2 0.09 0.08 0.15 -0.04 3.68 3.95 1ohfB1 PRO 72 HD3 0.08 0.37 -0.22 -0.04 3.65 3.84 1ohfB1 GLU 73 H 0.08 0.12 -0.20 -0.55 8.60 8.06 1ohfB1 GLU 73 HA 0.01 0.02 0.31 -0.75 4.29 3.88 1ohfB1 GLU 73 HB2 -0.07 0.02 0.08 -0.04 2.09 2.07 1ohfB1 GLU 73 HB3 -0.01 -0.04 0.08 -0.04 1.99 1.98 1ohfB1 GLU 73 HG2 -0.72 0.10 -0.17 -0.04 2.34 1.50 1ohfB1 GLU 73 HG3 -0.28 0.00 -0.05 -0.04 2.34 1.97 1ohfB1 PHE 74 H 0.30 0.54 -0.21 -0.55 8.34 8.41 1ohfB1 PHE 74 HA 0.29 0.06 0.61 -0.75 4.62 4.83 1ohfB1 PHE 74 HB2 0.02 0.17 0.09 -0.04 3.15 3.39 1ohfB1 PHE 74 HB3 -0.03 0.02 0.07 -0.04 3.06 3.08 1ohfB1 PHE 74 HD2 -0.21 0.11 0.07 -0.04 7.28 7.20 1ohfB1 PHE 74 HE2 -0.32 -0.02 -0.00 -0.04 7.38 7.00 1ohfB1 PHE 74 HZ -0.12 -0.00 -0.01 -0.04 7.32 7.15 1ohfB1 ARG 75 H 0.17 0.44 -0.16 -0.55 8.46 8.35 1ohfB1 ARG 75 HA 0.12 0.05 0.37 -0.75 4.34 4.13 1ohfB1 ARG 75 HB2 0.09 0.03 0.15 -0.04 1.90 2.13 1ohfB1 ARG 75 HB3 0.08 -0.11 0.17 -0.04 1.80 1.89 1ohfB1 ARG 75 HG2 0.05 -0.02 -0.07 -0.04 1.67 1.59 1ohfB1 ARG 75 HG3 0.06 0.01 -0.00 -0.04 1.67 1.70 1ohfB1 ARG 75 HD2 0.05 -0.02 0.02 -0.04 3.22 3.22 1ohfB1 ARG 75 HD3 0.04 -0.03 -0.01 -0.04 3.22 3.18 1ohfB1 SER 76 H 0.08 0.11 -0.07 -0.55 8.46 8.04 1ohfB1 SER 76 HA 0.06 0.12 0.33 -0.75 4.49 4.24 1ohfB1 SER 76 HB2 -0.00 0.12 -0.07 -0.04 3.95 3.95 1ohfB1 SER 76 HB3 0.02 -0.05 0.02 -0.04 3.93 3.88 1ohfB1 TRP 77 H 0.24 0.09 -0.68 -0.55 7.97 7.07 1ohfB1 TRP 77 HA -0.06 -0.16 0.36 -0.75 4.62 4.02 1ohfB1 TRP 77 HB2 -0.16 0.10 0.19 -0.04 3.23 3.32 1ohfB1 TRP 77 HB3 0.05 0.22 0.17 -0.04 3.23 3.62 1ohfB1 TRP 77 HD1 0.02 0.05 -0.52 -0.04 7.22 6.74 1ohfB1 TRP 77 HE1 0.02 -0.02 -0.03 -0.04 10.20 10.12 1ohfB1 TRP 77 HE3 -0.52 0.05 -0.07 -0.04 7.59 7.01 1ohfB1 TRP 77 HZ2 0.00 -0.00 -0.00 -0.04 7.44 7.39 1ohfB1 TRP 77 HZ3 -0.24 -0.02 -0.01 -0.04 7.13 6.82 1ohfB1 TRP 77 HH2 -0.03 0.00 -0.00 -0.04 7.19 7.12 1ohfB1 ALA 78 H -0.23 -0.10 0.14 -0.55 8.40 7.67 1ohfB1 ALA 78 HA 0.21 0.02 0.39 -0.75 4.34 4.21 1ohfB1 ALA 78 HB3 0.08 0.10 0.01 -0.04 1.41 1.56 1ohfB1 ARG 79 H -0.13 0.12 0.10 -0.55 8.46 8.00 1ohfB1 ARG 79 HA -0.16 -0.04 0.35 -0.75 4.34 3.75 1ohfB1 ARG 79 HB2 0.03 -0.02 0.01 -0.04 1.90 1.88 1ohfB1 ARG 79 HB3 -0.00 0.11 0.05 -0.04 1.80 1.92 1ohfB1 ARG 79 HG2 -0.02 0.03 0.05 -0.04 1.67 1.69 1ohfB1 ARG 79 HG3 -0.03 -0.03 0.05 -0.04 1.67 1.62 1ohfB1 ARG 79 HD2 0.05 -0.01 0.01 -0.04 3.22 3.23 1ohfB1 ARG 79 HD3 0.02 0.03 0.01 -0.04 3.22 3.24 1ohfB1 GLY 80 H -0.17 -0.09 -0.08 -0.55 8.43 7.54 1ohfB1 GLY 80 HA2 -0.10 -0.10 0.24 -0.51 4.01 3.55 1ohfB1 GLY 80 HA3 -0.06 0.28 0.99 -0.51 4.01 4.71 1ohfB1 LYS 81 H -0.10 -0.03 -0.08 -0.55 8.42 7.66 1ohfB1 LYS 81 HA -0.04 0.20 0.87 -0.75 4.32 4.59 1ohfB1 LYS 81 HB2 -0.04 0.16 0.17 -0.04 1.87 2.13 1ohfB1 LYS 81 HB3 -0.02 -0.00 0.01 -0.04 1.79 1.73 1ohfB1 LYS 81 HG2 -0.01 0.00 -0.02 -0.04 1.46 1.39 1ohfB1 LYS 81 HG3 -0.02 0.22 -0.08 -0.04 1.46 1.55 1ohfB1 LYS 81 HD2 0.03 0.09 -0.05 -0.04 1.69 1.72 1ohfB1 LYS 81 HD3 0.01 -0.05 -0.02 -0.04 1.68 1.59 1ohfB1 LYS 81 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1ohfB1 LYS 81 HE3 0.02 0.03 -0.02 -0.04 2.99 2.98 1ohfB1 LEU 82 H -0.06 0.28 0.02 -0.55 8.37 8.07 1ohfB1 LEU 82 HA -0.08 -0.16 0.28 -0.75 4.35 3.64 1ohfB1 LEU 82 HB2 -0.06 0.13 0.09 -0.04 1.64 1.75 1ohfB1 LEU 82 HB3 -0.07 -0.02 -0.10 -0.04 1.64 1.42 1ohfB1 LEU 82 HG -0.09 -0.03 -0.07 -0.04 1.64 1.41 1ohfB1 LEU 82 HD13 -0.11 0.04 -0.12 -0.04 0.93 0.70 1ohfB1 LEU 82 HD23 -0.13 -0.05 -0.14 -0.04 0.89 0.54 1ohfB1 ASP 83 H -0.07 0.01 0.12 -0.55 8.40 7.91 1ohfB1 ASP 83 HA -0.03 0.24 0.78 -0.75 4.63 4.87 1ohfB1 ASP 83 HB2 -0.05 0.13 0.05 -0.04 2.71 2.79 1ohfB1 ASP 83 HB3 -0.06 -0.13 0.19 -0.04 2.70 2.67 1ohfB1 ILE 84 H -0.02 0.36 -0.03 -0.55 8.25 8.01 1ohfB1 ILE 84 HA -0.02 -0.01 0.36 -0.75 4.18 3.74 1ohfB1 ILE 84 HB 0.01 0.04 0.17 -0.04 1.89 2.06 1ohfB1 ILE 84 HG12 -0.01 0.04 -0.00 -0.04 1.49 1.48 1ohfB1 ILE 84 HG13 -0.03 -0.03 -0.07 -0.04 1.21 1.03 1ohfB1 ILE 84 HG23 0.02 0.00 -0.06 -0.04 0.93 0.85 1ohfB1 ILE 84 HD13 -0.01 0.02 0.05 -0.04 0.88 0.89 1ohfB1 ASP 85 H -0.00 0.27 0.31 -0.55 8.40 8.43 1ohfB1 ASP 85 HA 0.02 0.18 0.42 -0.75 4.63 4.49 1ohfB1 ASP 85 HB2 0.00 0.19 0.12 -0.04 2.71 2.97 1ohfB1 ASP 85 HB3 0.03 -0.34 0.25 -0.04 2.70 2.59 1ohfB1 GLN 86 H 0.06 -0.20 0.01 -0.55 8.47 7.79 1ohfB1 GLN 86 HA 0.08 0.13 0.24 -0.75 4.36 4.05 1ohfB1 GLN 86 HB2 0.05 0.43 0.56 -0.04 2.15 3.15 1ohfB1 GLN 86 HB3 0.05 -0.13 0.08 -0.04 2.02 1.98 1ohfB1 GLN 86 HG2 0.05 0.02 -0.03 -0.04 2.40 2.40 1ohfB1 GLN 86 HG3 0.08 -0.06 -0.23 -0.04 2.39 2.14 1ohfB1 GLN 86 HE21 0.04 0.03 -0.03 -0.04 6.97 6.97 1ohfB1 GLN 86 HE22 0.04 0.01 -0.01 -0.04 7.69 7.70 1ohfB1 ASP 87 H 0.06 0.21 -0.13 -0.55 8.40 7.99 1ohfB1 ASP 87 HA 0.12 0.20 0.51 -0.75 4.63 4.71 1ohfB1 ASP 87 HB2 0.04 -0.05 0.08 -0.04 2.71 2.74 1ohfB1 ASP 87 HB3 0.05 0.17 0.02 -0.04 2.70 2.91 1ohfB1 SER 88 H 0.07 -0.01 0.00 -0.55 8.46 7.98 1ohfB1 SER 88 HA 0.14 0.20 0.39 -0.75 4.49 4.47 1ohfB1 SER 88 HB2 0.04 -0.18 0.18 -0.04 3.95 3.95 1ohfB1 SER 88 HB3 0.06 0.09 0.06 -0.04 3.93 4.09 1ohfB1 ILE 89 H 0.09 -0.26 -0.22 -0.55 8.25 7.31 1ohfB1 ILE 89 HA 0.02 0.10 0.36 -0.75 4.18 3.90 1ohfB1 ILE 89 HB 0.14 0.15 -0.04 -0.04 1.89 2.10 1ohfB1 ILE 89 HG12 -0.03 0.09 0.01 -0.04 1.49 1.51 1ohfB1 ILE 89 HG13 0.04 -0.48 0.09 -0.04 1.21 0.82 1ohfB1 ILE 89 HG23 0.13 0.04 -0.06 -0.04 0.93 1.00 1ohfB1 ILE 89 HD13 0.05 0.03 -0.14 -0.04 0.88 0.78 1ohfB1 GLY 90 H 0.19 0.26 -0.50 -0.55 8.43 7.83 1ohfB1 GLY 90 HA2 0.20 0.03 0.41 -0.51 4.01 4.13 1ohfB1 GLY 90 HA3 0.25 0.21 0.34 -0.51 4.01 4.30 1ohfB1 TRP 91 H 0.38 0.39 -0.19 -0.55 7.97 8.01 1ohfB1 TRP 91 HA 0.15 0.20 0.45 -0.75 4.62 4.66 1ohfB1 TRP 91 HB2 0.10 0.07 0.05 -0.04 3.23 3.41 1ohfB1 TRP 91 HB3 0.05 0.01 0.14 -0.04 3.23 3.39 1ohfB1 TRP 91 HD1 0.23 0.07 -0.16 -0.04 7.22 7.31 1ohfB1 TRP 91 HE1 -0.03 0.32 0.01 -0.04 10.20 10.46 1ohfB1 TRP 91 HE3 0.02 0.02 -0.09 -0.04 7.59 7.50 1ohfB1 TRP 91 HZ2 -0.89 0.04 -0.03 -0.04 7.44 6.52 1ohfB1 TRP 91 HZ3 -0.00 -0.02 -0.14 -0.04 7.13 6.93 1ohfB1 TRP 91 HH2 -0.21 0.02 -0.03 -0.04 7.19 6.92 1ohfB1 TYR 92 H 0.27 0.38 -0.21 -0.55 8.29 8.18 1ohfB1 TYR 92 HA -0.55 0.02 0.32 -0.75 4.56 3.59 1ohfB1 TYR 92 HB2 -0.10 -0.06 0.09 -0.04 3.06 2.94 1ohfB1 TYR 92 HB3 -0.39 0.19 0.18 -0.04 2.98 2.91 1ohfB1 TYR 92 HD2 -0.92 0.02 -0.06 -0.04 7.15 6.14 1ohfB1 TYR 92 HE2 -0.30 0.03 -0.26 -0.04 6.85 6.28 1ohfB1 PHE 93 H -0.11 0.49 -0.21 -0.55 8.34 7.96 1ohfB1 PHE 93 HA -0.42 0.02 0.37 -0.75 4.62 3.83 1ohfB1 PHE 93 HB2 -0.13 0.11 0.02 -0.04 3.15 3.10 1ohfB1 PHE 93 HB3 -0.19 -0.07 -0.08 -0.04 3.06 2.67 1ohfB1 PHE 93 HD2 -0.08 0.02 -0.10 -0.04 7.28 7.08 1ohfB1 PHE 93 HE2 0.06 -0.02 -0.13 -0.04 7.38 7.25 1ohfB1 PHE 93 HZ 0.09 -0.01 -0.06 -0.04 7.32 7.30 1ohfB1 LYS 94 H -0.16 0.54 -0.15 -0.55 8.42 8.09 1ohfB1 LYS 94 HA -0.40 -0.00 0.16 -0.75 4.32 3.32 1ohfB1 LYS 94 HB2 -0.21 0.13 0.17 -0.04 1.87 1.91 1ohfB1 LYS 94 HB3 -1.06 -0.04 -0.11 -0.04 1.79 0.54 1ohfB1 LYS 94 HG2 -0.38 -0.03 -0.01 -0.04 1.46 1.00 1ohfB1 LYS 94 HG3 -0.20 -0.03 -0.09 -0.04 1.46 1.10 1ohfB1 LYS 94 HD2 -0.51 -0.04 -0.05 -0.04 1.69 1.06 1ohfB1 LYS 94 HD3 -0.45 0.01 0.05 -0.04 1.68 1.26 1ohfB1 LYS 94 HE2 -0.56 -0.10 -0.11 -0.04 2.99 2.18 1ohfB1 LYS 94 HE3 -0.73 -0.03 -0.11 -0.04 2.99 2.08 1ohfB1 TYR 95 H -0.60 0.89 -0.11 -0.55 8.29 7.92 1ohfB1 TYR 95 HA -0.24 -0.01 0.39 -0.75 4.56 3.94 1ohfB1 TYR 95 HB2 -1.60 -0.00 0.08 -0.04 3.06 1.49 1ohfB1 TYR 95 HB3 -1.15 0.07 0.08 -0.04 2.98 1.94 1ohfB1 TYR 95 HD2 -0.12 0.08 0.01 -0.04 7.15 7.08 1ohfB1 TYR 95 HE2 0.23 -0.05 -0.10 -0.04 6.85 6.90 1ohfB1 LEU 96 H -0.42 0.30 -0.36 -0.55 8.37 7.35 1ohfB1 LEU 96 HA -0.43 0.18 0.64 -0.75 4.35 3.99 1ohfB1 LEU 96 HB2 -0.36 0.01 -0.00 -0.04 1.64 1.26 1ohfB1 LEU 96 HB3 -0.23 -0.06 -0.03 -0.04 1.64 1.27 1ohfB1 LEU 96 HG -0.39 0.07 -0.01 -0.04 1.64 1.26 1ohfB1 LEU 96 HD13 -0.50 -0.04 -0.06 -0.04 0.93 0.29 1ohfB1 LEU 96 HD23 -0.21 0.04 -0.10 -0.04 0.89 0.57 1ohfB1 ASP 97 H -0.28 0.49 -0.32 -0.55 8.40 7.74 1ohfB1 ASP 97 HA -0.13 0.10 0.54 -0.75 4.63 4.39 1ohfB1 ASP 97 HB2 -0.16 0.09 -0.32 -0.04 2.71 2.27 1ohfB1 ASP 97 HB3 -0.15 0.04 0.00 -0.04 2.70 2.56 1ohfB1 PRO 98 HA -0.47 0.06 0.44 -0.51 4.44 3.97 1ohfB1 PRO 98 HB2 -0.14 -0.09 0.02 -0.04 2.28 2.02 1ohfB1 PRO 98 HB3 -0.13 -0.00 -0.05 -0.04 2.02 1.80 1ohfB1 PRO 98 HG2 0.06 -0.03 -0.16 -0.04 2.03 1.85 1ohfB1 PRO 98 HG3 -0.26 0.30 -0.02 -0.04 2.03 2.02 1ohfB1 PRO 98 HD2 -0.09 -0.02 0.03 -0.04 3.68 3.56 1ohfB1 PRO 98 HD3 -0.21 0.29 -0.26 -0.04 3.65 3.44 1ohfB1 ALA 99 H -0.14 0.14 -0.15 -0.55 8.40 7.71 1ohfB1 ALA 99 HA -0.86 0.13 0.47 -0.75 4.34 3.34 1ohfB1 ALA 99 HB3 -0.23 0.01 0.01 -0.04 1.41 1.16 1ohfB1 GLY 100 H -0.19 0.12 -0.08 -0.55 8.43 7.73 1ohfB1 GLY 100 HA2 -0.20 0.07 0.40 -0.51 4.01 3.77 1ohfB1 GLY 100 HA3 -0.21 0.01 0.32 -0.51 4.01 3.63 1ohfB1 ALA 101 H -0.24 0.43 -0.56 -0.55 8.40 7.48 1ohfB1 ALA 101 HA -0.23 0.00 0.29 -0.75 4.34 3.64 1ohfB1 ALA 101 HB3 -0.26 0.10 -0.12 -0.04 1.41 1.09 1ohfB1 THR 102 H -0.22 0.38 -0.20 -0.55 8.28 7.70 1ohfB1 THR 102 HA -0.15 0.07 0.72 -0.75 4.39 4.27 1ohfB1 THR 102 HB -0.03 0.01 -0.05 -0.04 4.32 4.21 1ohfB1 THR 102 HG23 -0.10 0.00 -0.02 -0.04 1.22 1.07 1ohfB1 GLU 103 H -0.14 0.28 -0.12 -0.55 8.60 8.08 1ohfB1 GLU 103 HA -0.06 0.06 0.39 -0.75 4.29 3.93 1ohfB1 GLU 103 HB2 -0.13 0.01 0.09 -0.04 2.09 2.03 1ohfB1 GLU 103 HB3 -0.08 -0.01 -0.04 -0.04 1.99 1.81 1ohfB1 GLU 103 HG2 -0.05 -0.01 -0.01 -0.04 2.34 2.23 1ohfB1 GLU 103 HG3 -0.08 0.13 0.01 -0.04 2.34 2.36 1ohfB1 SER 104 H -0.14 0.47 -0.34 -0.55 8.46 7.91 1ohfB1 SER 104 HA -0.08 0.14 0.58 -0.75 4.49 4.38 1ohfB1 SER 104 HB2 -0.13 -0.02 0.08 -0.04 3.95 3.84 1ohfB1 SER 104 HB3 -0.12 -0.03 0.00 -0.04 3.93 3.74 1ohfB1 ALA 105 H -0.10 0.34 -0.77 -0.55 8.40 7.32 1ohfB1 ALA 105 HA -0.08 0.05 0.27 -0.75 4.34 3.84 1ohfB1 ALA 105 HB3 -0.05 0.03 -0.03 -0.04 1.41 1.31 1ohfB1 ARG 106 H -0.20 0.34 -0.19 -0.55 8.46 7.86 1ohfB1 ARG 106 HA -0.17 0.14 0.63 -0.75 4.34 4.19 1ohfB1 ARG 106 HB2 -0.46 0.03 0.04 -0.04 1.90 1.48 1ohfB1 ARG 106 HB3 -0.79 -0.08 -0.05 -0.04 1.80 0.84 1ohfB1 ARG 106 HG2 -0.35 0.04 -0.13 -0.04 1.67 1.20 1ohfB1 ARG 106 HG3 -0.34 0.04 -0.17 -0.04 1.67 1.16 1ohfB1 ARG 106 HD2 -0.71 -0.05 -0.10 -0.04 3.22 2.31 1ohfB1 ARG 106 HD3 -1.97 -0.05 -0.07 -0.04 3.22 1.09 1ohfB1 ALA 107 H -0.19 0.29 -0.05 -0.55 8.40 7.90 1ohfB1 ALA 107 HA -0.09 0.00 0.46 -0.75 4.34 3.96 1ohfB1 ALA 107 HB3 -0.65 -0.02 -0.09 -0.04 1.41 0.61 1ohfB1 VAL 108 H 0.12 0.16 0.23 -0.55 8.24 8.21 1ohfB1 VAL 108 HA 0.16 0.19 0.74 -0.75 4.13 4.47 1ohfB1 VAL 108 HB 0.09 -0.11 0.02 -0.04 2.12 2.08 1ohfB1 VAL 108 HG13 0.04 0.03 -0.29 -0.04 0.97 0.71 1ohfB1 VAL 108 HG23 0.10 0.07 -0.04 -0.04 0.95 1.04 1ohfB1 GLY 109 H 0.11 0.14 0.09 -0.55 8.43 8.22 1ohfB1 GLY 109 HA2 0.05 0.05 0.28 -0.51 4.01 3.88 1ohfB1 GLY 109 HA3 0.09 -0.02 0.34 -0.51 4.01 3.90 1ohfB1 GLU 110 H 0.03 0.09 0.09 -0.55 8.60 8.27 1ohfB1 GLU 110 HA -0.21 0.20 0.82 -0.75 4.29 4.35 1ohfB1 GLU 110 HB2 -0.04 -0.04 0.19 -0.04 2.09 2.15 1ohfB1 GLU 110 HB3 -0.09 -0.03 0.09 -0.04 1.99 1.92 1ohfB1 GLU 110 HG2 -0.10 -0.03 -0.19 -0.04 2.34 1.99 1ohfB1 GLU 110 HG3 -0.12 0.04 -0.00 -0.04 2.34 2.22 1ohfB1 TYR 111 H -0.39 0.31 -0.21 -0.55 8.29 7.45 1ohfB1 TYR 111 HA 0.19 0.17 0.50 -0.75 4.56 4.67 1ohfB1 TYR 111 HB2 0.16 0.07 -0.20 -0.04 3.06 3.05 1ohfB1 TYR 111 HB3 0.13 0.01 -0.12 -0.04 2.98 2.96 1ohfB1 TYR 111 HD2 0.15 0.06 -0.40 -0.04 7.15 6.92 1ohfB1 TYR 111 HE2 0.10 0.03 -0.19 -0.04 6.85 6.75 1ohfB1 SER 112 H -0.01 0.07 -0.49 -0.55 8.46 7.49 1ohfB1 SER 112 HA 0.44 0.29 0.86 -0.75 4.49 5.33 1ohfB1 SER 112 HB2 -0.14 -0.05 -0.17 -0.04 3.95 3.55 1ohfB1 SER 112 HB3 -0.14 0.05 0.10 -0.04 3.93 3.89 1ohfB1 LYS 113 H 0.04 0.20 -0.13 -0.55 8.42 7.96 1ohfB1 LYS 113 HA -0.14 0.16 0.73 -0.75 4.32 4.32 1ohfB1 LYS 113 HB2 -0.07 0.05 -0.01 -0.04 1.87 1.80 1ohfB1 LYS 113 HB3 -0.12 -0.05 -0.04 -0.04 1.79 1.54 1ohfB1 LYS 113 HG2 -0.09 0.04 -0.17 -0.04 1.46 1.21 1ohfB1 LYS 113 HG3 -0.08 -0.08 -0.20 -0.04 1.46 1.06 1ohfB1 LYS 113 HD2 -0.03 -0.01 -0.07 -0.04 1.69 1.53 1ohfB1 LYS 113 HD3 -0.04 -0.08 -0.06 -0.04 1.68 1.46 1ohfB1 LYS 113 HE2 -0.01 -0.06 -0.36 -0.04 2.99 2.51 1ohfB1 LYS 113 HE3 -0.04 -0.08 -0.12 -0.04 2.99 2.71 1ohfB1 ILE 114 H -0.33 0.12 0.09 -0.55 8.25 7.57 1ohfB1 ILE 114 HA -1.36 0.27 0.73 -0.75 4.18 3.06 1ohfB1 ILE 114 HB -0.49 -0.07 0.09 -0.04 1.89 1.37 1ohfB1 ILE 114 HG12 -1.40 0.12 -0.10 -0.04 1.49 0.07 1ohfB1 ILE 114 HG13 -0.59 -0.04 -0.17 -0.04 1.21 0.37 1ohfB1 ILE 114 HG23 -0.87 -0.02 -0.16 -0.04 0.93 -0.16 1ohfB1 ILE 114 HD13 -1.23 0.02 -0.05 -0.04 0.88 -0.42 1ohfB1 PRO 115 HA -0.17 0.12 0.36 -0.51 4.44 4.23 1ohfB1 PRO 115 HB2 -0.12 -0.11 0.25 -0.04 2.28 2.26 1ohfB1 PRO 115 HB3 -0.08 0.01 0.11 -0.04 2.02 2.02 1ohfB1 PRO 115 HG2 0.02 0.04 0.08 -0.04 2.03 2.12 1ohfB1 PRO 115 HG3 -0.09 0.06 0.03 -0.04 2.03 1.99 1ohfB1 PRO 115 HD2 -0.92 0.11 0.04 -0.04 3.68 2.87 1ohfB1 PRO 115 HD3 -1.31 0.27 0.24 -0.04 3.65 2.81 1ohfB1 ASP 116 H -0.20 0.39 -0.23 -0.55 8.40 7.81 1ohfB1 ASP 116 HA -0.10 0.15 1.01 -0.75 4.63 4.94 1ohfB1 ASP 116 HB2 -0.05 0.04 0.04 -0.04 2.71 2.70 1ohfB1 ASP 116 HB3 -0.09 0.02 -0.13 -0.04 2.70 2.46 1ohfB1 GLY 117 H -0.09 0.28 -0.10 -0.55 8.43 7.97 1ohfB1 GLY 117 HA2 -0.04 0.25 0.25 -0.51 4.01 3.97 1ohfB1 GLY 117 HA3 -0.03 -0.04 0.38 -0.51 4.01 3.81 1ohfB1 LEU 118 H -0.06 -0.02 -0.10 -0.55 8.37 7.64 1ohfB1 LEU 118 HA -0.03 0.21 0.63 -0.75 4.35 4.41 1ohfB1 LEU 118 HB2 -0.04 0.03 -0.06 -0.04 1.64 1.53 1ohfB1 LEU 118 HB3 -0.06 -0.07 0.05 -0.04 1.64 1.52 1ohfB1 LEU 118 HG -0.05 -0.01 -0.35 -0.04 1.64 1.19 1ohfB1 LEU 118 HD13 -0.03 0.01 -0.00 -0.04 0.93 0.87 1ohfB1 LEU 118 HD23 -0.03 0.01 -0.04 -0.04 0.89 0.78 1ohfB1 VAL 119 H -0.06 0.01 0.01 -0.55 8.24 7.65 1ohfB1 VAL 119 HA -0.08 0.25 1.02 -0.75 4.13 4.57 1ohfB1 VAL 119 HB -0.22 0.14 -0.00 -0.04 2.12 2.00 1ohfB1 VAL 119 HG13 -0.10 -0.00 -0.14 -0.04 0.97 0.69 1ohfB1 VAL 119 HG23 -0.08 -0.04 -0.14 -0.04 0.95 0.65 1ohfB1 LYS 120 H -0.08 0.17 0.16 -0.55 8.42 8.11 1ohfB1 LYS 120 HA 0.05 0.07 0.40 -0.75 4.32 4.09 1ohfB1 LYS 120 HB2 0.13 -0.01 0.14 -0.04 1.87 2.08 1ohfB1 LYS 120 HB3 0.19 0.02 0.01 -0.04 1.79 1.97 1ohfB1 LYS 120 HG2 0.06 0.01 0.03 -0.04 1.46 1.52 1ohfB1 LYS 120 HG3 0.03 0.01 0.06 -0.04 1.46 1.52 1ohfB1 LYS 120 HD2 0.10 0.00 0.03 -0.04 1.69 1.79 1ohfB1 LYS 120 HD3 0.12 0.00 0.01 -0.04 1.68 1.77 1ohfB1 LYS 120 HE2 0.04 0.02 0.01 -0.04 2.99 3.02 1ohfB1 LYS 120 HE3 0.06 -0.00 0.01 -0.04 2.99 3.01 1ohfB1 PHE 121 H -0.30 0.18 -0.01 -0.55 8.34 7.66 1ohfB1 PHE 121 HA 0.03 0.21 0.68 -0.75 4.62 4.79 1ohfB1 PHE 121 HB2 0.02 0.13 -0.05 -0.04 3.15 3.21 1ohfB1 PHE 121 HB3 0.02 -0.00 -0.26 -0.04 3.06 2.78 1ohfB1 PHE 121 HD2 0.03 -0.01 -0.19 -0.04 7.28 7.07 1ohfB1 PHE 121 HE2 0.04 -0.05 -0.00 -0.04 7.38 7.32 1ohfB1 PHE 121 HZ 0.03 0.09 0.01 -0.04 7.32 7.41 1ohfB1 SER 122 H 0.19 0.82 0.25 -0.55 8.46 9.18 1ohfB1 SER 122 HA 0.03 0.06 0.56 -0.75 4.49 4.40 1ohfB1 SER 122 HB2 -0.01 0.01 -0.01 -0.04 3.95 3.91 1ohfB1 SER 122 HB3 -0.07 -0.02 -0.37 -0.04 3.93 3.43 1ohfB1 VAL 123 H 0.10 0.80 0.42 -0.55 8.24 9.01 1ohfB1 VAL 123 HA 0.07 0.20 0.81 -0.75 4.13 4.45 1ohfB1 VAL 123 HB 0.21 -0.07 -0.02 -0.04 2.12 2.20 1ohfB1 VAL 123 HG13 0.06 -0.01 -0.20 -0.04 0.97 0.77 1ohfB1 VAL 123 HG23 0.17 0.03 -0.21 -0.04 0.95 0.90 1ohfB1 ASP 124 H -0.17 0.28 0.18 -0.55 8.40 8.14 1ohfB1 ASP 124 HA -0.54 0.30 1.09 -0.75 4.63 4.71 1ohfB1 ASP 124 HB2 -0.23 0.18 -0.12 -0.04 2.71 2.50 1ohfB1 ASP 124 HB3 -0.15 -0.07 -0.24 -0.04 2.70 2.20 1ohfB1 ALA 125 H -0.79 0.68 0.40 -0.55 8.40 8.15 1ohfB1 ALA 125 HA -0.37 0.11 0.65 -0.75 4.34 3.98 1ohfB1 ALA 125 HB3 -0.67 0.02 -0.12 -0.04 1.41 0.60 1ohfB1 GLU 126 H -0.14 0.25 0.13 -0.55 8.60 8.29 1ohfB1 GLU 126 HA 0.01 0.31 0.99 -0.75 4.29 4.85 1ohfB1 GLU 126 HB2 0.18 -0.04 -0.15 -0.04 2.09 2.03 1ohfB1 GLU 126 HB3 0.12 -0.02 0.06 -0.04 1.99 2.11 1ohfB1 GLU 126 HG2 0.28 0.10 -0.28 -0.04 2.34 2.40 1ohfB1 GLU 126 HG3 0.48 0.00 -0.19 -0.04 2.34 2.59 1ohfB1 ILE 127 H 0.12 0.82 0.34 -0.55 8.25 8.98 1ohfB1 ILE 127 HA 0.04 0.09 0.79 -0.75 4.18 4.34 1ohfB1 ILE 127 HB 0.09 0.01 0.13 -0.04 1.89 2.08 1ohfB1 ILE 127 HG12 0.13 -0.02 -0.09 -0.04 1.49 1.48 1ohfB1 ILE 127 HG13 0.28 -0.00 -0.11 -0.04 1.21 1.33 1ohfB1 ILE 127 HG23 0.03 -0.01 -0.13 -0.04 0.93 0.78 1ohfB1 ILE 127 HD13 0.01 0.00 -0.09 -0.04 0.88 0.77 1ohfB1 ARG 128 H -0.03 0.22 0.20 -0.55 8.46 8.29 1ohfB1 ARG 128 HA -0.20 0.43 1.03 -0.75 4.34 4.85 1ohfB1 ARG 128 HB2 -0.11 -0.03 0.14 -0.04 1.90 1.86 1ohfB1 ARG 128 HB3 -0.24 -0.02 -0.02 -0.04 1.80 1.49 1ohfB1 ARG 128 HG2 -0.68 0.01 -0.08 -0.04 1.67 0.87 1ohfB1 ARG 128 HG3 -0.12 -0.00 -0.50 -0.04 1.67 1.02 1ohfB1 ARG 128 HD2 -0.07 -0.02 -0.03 -0.04 3.22 3.06 1ohfB1 ARG 128 HD3 -0.04 -0.01 -0.08 -0.04 3.22 3.05 1ohfB1 GLU 129 H -0.09 0.50 0.25 -0.55 8.60 8.71 1ohfB1 GLU 129 HA -0.17 0.14 0.99 -0.75 4.29 4.50 1ohfB1 GLU 129 HB2 0.06 -0.02 0.05 -0.04 2.09 2.13 1ohfB1 GLU 129 HB3 -0.28 0.07 -0.04 -0.04 1.99 1.70 1ohfB1 GLU 129 HG2 -0.01 -0.04 -0.58 -0.04 2.34 1.66 1ohfB1 GLU 129 HG3 0.04 -0.02 -0.04 -0.04 2.34 2.28 1ohfB1 ILE 130 H -0.26 0.18 0.18 -0.55 8.25 7.81 1ohfB1 ILE 130 HA -0.07 0.42 1.05 -0.75 4.18 4.83 1ohfB1 ILE 130 HB -0.12 -0.02 0.10 -0.04 1.89 1.81 1ohfB1 ILE 130 HG12 -0.12 -0.05 -0.04 -0.04 1.49 1.23 1ohfB1 ILE 130 HG13 -0.07 0.01 -0.03 -0.04 1.21 1.08 1ohfB1 ILE 130 HG23 -0.03 -0.00 -0.12 -0.04 0.93 0.74 1ohfB1 ILE 130 HD13 -0.07 0.01 -0.11 -0.04 0.88 0.67 1ohfB1 TYR 131 H 0.09 0.54 0.35 -0.55 8.29 8.72 1ohfB1 TYR 131 HA 0.02 0.16 0.79 -0.75 4.56 4.78 1ohfB1 TYR 131 HB2 0.14 -0.03 0.02 -0.04 3.06 3.15 1ohfB1 TYR 131 HB3 0.04 0.04 -0.07 -0.04 2.98 2.95 1ohfB1 TYR 131 HD2 0.05 0.01 -0.06 -0.04 7.15 7.11 1ohfB1 TYR 131 HE2 -0.03 0.03 -0.02 -0.04 6.85 6.79 1ohfB1 ASN 132 H 0.15 0.25 0.11 -0.55 8.53 8.50 1ohfB1 ASN 132 HA 0.10 0.16 0.94 -0.75 4.76 5.21 1ohfB1 ASN 132 HB2 0.05 -0.01 -0.08 -0.04 2.88 2.80 1ohfB1 ASN 132 HB3 0.07 0.02 0.10 -0.04 2.79 2.93 1ohfB1 ASN 132 HD21 0.05 0.03 -0.19 -0.04 7.03 6.88 1ohfB1 ASN 132 HD22 0.04 -0.00 -0.10 -0.04 7.74 7.64 1ohfB1 GLU 133 H 0.15 0.68 0.08 -0.55 8.60 8.97 1ohfB1 GLU 133 HA 0.20 0.20 0.83 -0.75 4.29 4.77 1ohfB1 GLU 133 HB2 0.29 -0.08 0.21 -0.04 2.09 2.47 1ohfB1 GLU 133 HB3 0.53 0.04 -0.02 -0.04 1.99 2.49 1ohfB1 GLU 133 HG2 0.19 0.04 -0.12 -0.04 2.34 2.41 1ohfB1 GLU 133 HG3 0.25 -0.04 -0.09 -0.04 2.34 2.42 1ohfB1 GLU 134 H 0.21 0.26 -0.03 -0.55 8.60 8.49 1ohfB1 GLU 134 HA 0.12 0.09 0.60 -0.75 4.29 4.35 1ohfB1 GLU 134 HB2 -0.05 0.13 -0.14 -0.04 2.09 1.98 1ohfB1 GLU 134 HB3 0.02 -0.02 -0.11 -0.04 1.99 1.84 1ohfB1 GLU 134 HG2 0.04 -0.02 -0.16 -0.04 2.34 2.16 1ohfB1 GLU 134 HG3 0.09 -0.03 -0.14 -0.04 2.34 2.21 1ohfB1 CYS 135 H -0.54 0.19 0.08 -0.55 8.50 7.68 1ohfB1 CYS 135 HA -2.31 0.09 0.35 -0.75 4.58 1.95 1ohfB1 CYS 135 HB2 -1.74 0.13 0.14 -0.04 2.97 1.46 1ohfB1 CYS 135 HB3 -0.74 -0.06 0.15 -0.04 2.97 2.28 1ohfB1 PRO 136 HA -0.81 0.11 0.37 -0.51 4.44 3.60 1ohfB1 PRO 136 HB2 -1.01 -0.06 0.03 -0.04 2.28 1.20 1ohfB1 PRO 136 HB3 -1.76 0.07 0.04 -0.04 2.02 0.32 1ohfB1 PRO 136 HG2 -1.12 -0.03 -0.02 -0.04 2.03 0.81 1ohfB1 PRO 136 HG3 -2.46 0.09 0.04 -0.04 2.03 -0.34 1ohfB1 PRO 136 HD2 -0.95 0.02 0.12 -0.04 3.68 2.83 1ohfB1 PRO 136 HD3 -1.21 0.19 0.14 -0.04 3.65 2.72 1ohfB1 THR 137 H -0.48 -0.04 -0.41 -0.55 8.28 6.81 1ohfB1 THR 137 HA -0.20 0.34 1.15 -0.75 4.39 4.93 1ohfB1 THR 137 HB -0.15 -0.02 0.09 -0.04 4.32 4.19 1ohfB1 THR 137 HG23 -0.17 -0.01 -0.08 -0.04 1.22 0.92 1ohfB1 VAL 138 H -0.28 0.49 -0.04 -0.55 8.24 7.86 1ohfB1 VAL 138 HA -0.12 0.05 0.65 -0.75 4.13 3.95 1ohfB1 VAL 138 HB -0.18 -0.01 0.05 -0.04 2.12 1.94 1ohfB1 VAL 138 HG13 -0.08 0.04 0.11 -0.04 0.97 1.00 1ohfB1 VAL 138 HG23 -0.25 0.03 0.09 -0.04 0.95 0.78 1ohfB1 SER 139 H -0.06 0.20 0.22 -0.55 8.46 8.28 1ohfB1 SER 139 HA -0.02 0.27 0.92 -0.75 4.49 4.90 1ohfB1 SER 139 HB2 -0.02 -0.09 0.15 -0.04 3.95 3.94 1ohfB1 SER 139 HB3 -0.03 0.11 -0.02 -0.04 3.93 3.95 1ohfB1 ASP 140 H -0.01 0.16 0.14 -0.55 8.40 8.14 1ohfB1 ASP 140 HA -0.00 0.13 0.35 -0.75 4.63 4.35 1ohfB1 ASP 140 HB2 -0.00 -0.04 0.10 -0.04 2.71 2.72 1ohfB1 ASP 140 HB3 0.00 0.02 0.01 -0.04 2.70 2.70 1ohfB1 ALA 141 H -0.01 0.01 -0.14 -0.55 8.40 7.71 1ohfB1 ALA 141 HA -0.01 0.05 0.33 -0.75 4.34 3.96 1ohfB1 ALA 141 HB3 -0.01 -0.01 0.04 -0.04 1.41 1.39 1ohfB1 SER 142 H -0.02 0.24 -0.30 -0.55 8.46 7.84 1ohfB1 SER 142 HA -0.01 0.09 0.39 -0.75 4.49 4.21 1ohfB1 SER 142 HB2 -0.01 0.00 0.09 -0.04 3.95 3.99 1ohfB1 SER 142 HB3 -0.01 0.14 -0.23 -0.04 3.93 3.79 1ohfB1 ILE 143 H -0.01 0.15 0.15 -0.55 8.25 7.99 1ohfB1 ILE 143 HA -0.03 0.24 0.94 -0.75 4.18 4.57 1ohfB1 ILE 143 HB -0.01 -0.09 0.14 -0.04 1.89 1.89 1ohfB1 ILE 143 HG12 -0.00 -0.02 0.10 -0.04 1.49 1.54 1ohfB1 ILE 143 HG13 -0.00 -0.05 -0.03 -0.04 1.21 1.09 1ohfB1 ILE 143 HG23 -0.01 0.05 -0.07 -0.04 0.93 0.87 1ohfB1 ILE 143 HD13 0.01 0.00 0.06 -0.04 0.88 0.91 1ohfB1 PRO 144 HA -0.03 0.10 0.37 -0.51 4.44 4.37 1ohfB1 PRO 144 HB2 -0.03 -0.18 0.05 -0.04 2.28 2.08 1ohfB1 PRO 144 HB3 -0.04 0.03 0.02 -0.04 2.02 2.00 1ohfB1 PRO 144 HG2 -0.08 0.06 -0.02 -0.04 2.03 1.95 1ohfB1 PRO 144 HG3 -0.07 0.09 0.05 -0.04 2.03 2.06 1ohfB1 PRO 144 HD2 -0.04 0.06 0.07 -0.04 3.68 3.73 1ohfB1 PRO 144 HD3 -0.06 0.25 0.29 -0.04 3.65 4.09 1ohfB1 LEU 145 H -0.01 0.08 -0.05 -0.55 8.37 7.85 1ohfB1 LEU 145 HA 0.01 0.00 0.29 -0.75 4.35 3.90 1ohfB1 LEU 145 HB2 -0.00 0.28 0.04 -0.04 1.64 1.92 1ohfB1 LEU 145 HB3 0.00 -0.04 0.23 -0.04 1.64 1.79 1ohfB1 LEU 145 HG -0.00 0.10 -0.26 -0.04 1.64 1.44 1ohfB1 LEU 145 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.88 1ohfB1 LEU 145 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 1ohfB1 ASP 146 H -0.00 -0.03 -0.09 -0.55 8.40 7.73 1ohfB1 ASP 146 HA 0.00 0.26 0.81 -0.75 4.63 4.94 1ohfB1 ASP 146 HB2 -0.01 -0.09 0.15 -0.04 2.71 2.72 1ohfB1 ASP 146 HB3 -0.01 0.15 -0.10 -0.04 2.70 2.70 1ohfB1 GLY 147 H 0.00 0.16 0.10 -0.55 8.43 8.15 1ohfB1 GLY 147 HA2 0.02 0.19 0.57 -0.51 4.01 4.28 1ohfB1 GLY 147 HA3 0.01 0.02 0.36 -0.51 4.01 3.89 1ohfB1 ALA 148 H 0.00 -0.02 -0.37 -0.55 8.40 7.46 1ohfB1 ALA 148 HA 0.01 0.12 0.57 -0.75 4.34 4.29 1ohfB1 ALA 148 HB3 -0.02 0.02 0.07 -0.04 1.41 1.43 1ohfB1 GLN 149 H 0.04 0.20 0.22 -0.55 8.47 8.38 1ohfB1 GLN 149 HA 0.20 0.18 0.96 -0.75 4.36 4.95 1ohfB1 GLN 149 HB2 0.05 -0.05 -0.07 -0.04 2.15 2.04 1ohfB1 GLN 149 HB3 0.08 0.05 -0.17 -0.04 2.02 1.94 1ohfB1 GLN 149 HG2 0.05 0.06 -0.57 -0.04 2.40 1.91 1ohfB1 GLN 149 HG3 0.03 -0.00 -0.06 -0.04 2.39 2.32 1ohfB1 GLN 149 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 1ohfB1 GLN 149 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 1ohfB1 TRP 150 H 0.20 0.62 0.29 -0.55 7.97 8.53 1ohfB1 TRP 150 HA -0.13 0.02 0.68 -0.75 4.62 4.44 1ohfB1 TRP 150 HB2 -0.18 0.06 0.11 -0.04 3.23 3.17 1ohfB1 TRP 150 HB3 -0.14 0.08 -0.13 -0.04 3.23 3.00 1ohfB1 TRP 150 HD1 -0.05 0.00 -0.50 -0.04 7.22 6.63 1ohfB1 TRP 150 HE1 -0.04 0.36 -0.08 -0.04 10.20 10.40 1ohfB1 TRP 150 HE3 -0.24 -0.02 -0.08 -0.04 7.59 7.21 1ohfB1 TRP 150 HZ2 -0.02 0.15 -0.01 -0.04 7.44 7.52 1ohfB1 TRP 150 HZ3 -0.17 -0.01 -0.15 -0.04 7.13 6.76 1ohfB1 TRP 150 HH2 0.14 0.11 -0.35 -0.04 7.19 7.05 1ohfB1 SER 151 H -0.03 0.29 0.38 -0.55 8.46 8.55 1ohfB1 SER 151 HA -0.24 0.15 0.97 -0.75 4.49 4.61 1ohfB1 SER 151 HB2 -0.12 -0.06 0.18 -0.04 3.95 3.91 1ohfB1 SER 151 HB3 -0.03 0.14 0.16 -0.04 3.93 4.16 1ohfB1 LEU 152 H -0.05 0.58 0.36 -0.55 8.37 8.71 1ohfB1 LEU 152 HA 0.07 0.30 0.98 -0.75 4.35 4.95 1ohfB1 LEU 152 HB2 -0.81 0.05 -0.19 -0.04 1.64 0.65 1ohfB1 LEU 152 HB3 -0.39 -0.07 -0.00 -0.04 1.64 1.14 1ohfB1 LEU 152 HG 0.15 -0.01 -0.34 -0.04 1.64 1.40 1ohfB1 LEU 152 HD13 0.44 0.04 -0.07 -0.04 0.93 1.30 1ohfB1 LEU 152 HD23 -0.12 0.00 -0.13 -0.04 0.89 0.61 1ohfB1 SER 153 H 0.29 0.64 0.44 -0.55 8.46 9.28 1ohfB1 SER 153 HA 0.36 0.21 1.17 -0.75 4.49 5.48 1ohfB1 SER 153 HB2 0.32 -0.06 0.16 -0.04 3.95 4.34 1ohfB1 SER 153 HB3 0.43 0.05 -0.01 -0.04 3.93 4.37 1ohfB1 ILE 154 H 0.11 0.73 0.36 -0.55 8.25 8.90 1ohfB1 ILE 154 HA 0.22 0.35 1.17 -0.75 4.18 5.17 1ohfB1 ILE 154 HB 0.04 -0.02 0.15 -0.04 1.89 2.03 1ohfB1 ILE 154 HG12 0.16 0.08 -0.09 -0.04 1.49 1.61 1ohfB1 ILE 154 HG13 0.19 -0.07 -0.33 -0.04 1.21 0.96 1ohfB1 ILE 154 HG23 -0.24 -0.01 -0.23 -0.04 0.93 0.41 1ohfB1 ILE 154 HD13 -0.09 -0.01 -0.15 -0.04 0.88 0.59 1ohfB1 ILE 155 H 0.27 0.65 0.29 -0.55 8.25 8.91 1ohfB1 ILE 155 HA 0.04 0.20 0.98 -0.75 4.18 4.64 1ohfB1 ILE 155 HB 0.40 -0.10 0.17 -0.04 1.89 2.33 1ohfB1 ILE 155 HG12 0.09 0.07 -0.19 -0.04 1.49 1.42 1ohfB1 ILE 155 HG13 0.19 -0.06 -0.25 -0.04 1.21 1.05 1ohfB1 ILE 155 HG23 0.09 0.02 -0.13 -0.04 0.93 0.86 1ohfB1 ILE 155 HD13 0.04 -0.01 -0.11 -0.04 0.88 0.76 1ohfB1 SER 156 H 0.02 0.69 0.26 -0.55 8.46 8.88 1ohfB1 SER 156 HA 0.21 0.14 1.09 -0.75 4.49 5.17 1ohfB1 SER 156 HB2 0.12 -0.06 -0.09 -0.04 3.95 3.88 1ohfB1 SER 156 HB3 0.14 -0.04 0.11 -0.04 3.93 4.10 1ohfB1 TYR 157 H 0.36 0.15 0.09 -0.55 8.29 8.33 1ohfB1 TYR 157 HA 0.21 0.17 0.78 -0.75 4.56 4.96 1ohfB1 TYR 157 HB2 0.23 -0.07 -0.04 -0.04 3.06 3.13 1ohfB1 TYR 157 HB3 0.18 0.07 -0.15 -0.04 2.98 3.04 1ohfB1 TYR 157 HD2 0.31 0.01 -0.12 -0.04 7.15 7.31 1ohfB1 TYR 157 HE2 0.08 0.00 -0.13 -0.04 6.85 6.76 1ohfB1 PRO 158 HA 0.03 0.12 0.57 -0.51 4.44 4.65 1ohfB1 PRO 158 HB2 0.15 -0.16 0.11 -0.04 2.28 2.34 1ohfB1 PRO 158 HB3 0.08 0.10 0.06 -0.04 2.02 2.21 1ohfB1 PRO 158 HG2 0.20 -0.06 0.13 -0.04 2.03 2.26 1ohfB1 PRO 158 HG3 0.20 0.20 -0.19 -0.04 2.03 2.19 1ohfB1 PRO 158 HD2 0.36 0.08 0.10 -0.04 3.68 4.18 1ohfB1 PRO 158 HD3 0.25 0.29 0.09 -0.04 3.65 4.25 1ohfB1 MET 159 H 0.09 0.45 0.22 -0.55 8.47 8.69 1ohfB1 MET 159 HA 0.15 0.22 1.10 -0.75 4.52 5.23 1ohfB1 MET 159 HB2 0.05 0.16 0.02 -0.04 2.15 2.34 1ohfB1 MET 159 HB3 0.05 -0.21 0.08 -0.04 2.03 1.90 1ohfB1 MET 159 HG2 0.06 0.07 -0.21 -0.04 2.63 2.51 1ohfB1 MET 159 HG3 0.16 -0.06 -0.68 -0.04 2.56 1.94 1ohfB1 MET 159 HE3 -0.04 -0.01 -0.15 -0.04 2.10 1.86 1ohfB1 PHE 160 H 0.13 0.46 0.23 -0.55 8.34 8.61 1ohfB1 PHE 160 HA -0.32 0.09 0.40 -0.75 4.62 4.04 1ohfB1 PHE 160 HB2 -0.71 0.03 0.04 -0.04 3.15 2.47 1ohfB1 PHE 160 HB3 -0.32 -0.06 0.14 -0.04 3.06 2.78 1ohfB1 PHE 160 HD2 -0.76 0.01 -0.09 -0.04 7.28 6.40 1ohfB1 PHE 160 HE2 -1.03 -0.00 -0.10 -0.04 7.38 6.21 1ohfB1 PHE 160 HZ -0.87 -0.04 -0.11 -0.04 7.32 6.25 1ohfB1 ARG 161 H 0.02 -0.03 0.00 -0.55 8.46 7.90 1ohfB1 ARG 161 HA -0.20 0.23 0.91 -0.75 4.34 4.52 1ohfB1 ARG 161 HB2 0.28 -0.01 -0.01 -0.04 1.90 2.12 1ohfB1 ARG 161 HB3 0.26 -0.01 -0.02 -0.04 1.80 1.99 1ohfB1 ARG 161 HG2 -0.04 0.10 -0.31 -0.04 1.67 1.38 1ohfB1 ARG 161 HG3 0.16 -0.17 -0.14 -0.04 1.67 1.48 1ohfB1 ARG 161 HD2 0.28 0.03 0.08 -0.04 3.22 3.56 1ohfB1 ARG 161 HD3 0.21 0.09 0.01 -0.04 3.22 3.48 1ohfB1 THR 162 H 0.01 -0.02 -0.06 -0.55 8.28 7.65 1ohfB1 THR 162 HA -0.08 0.09 0.81 -0.75 4.39 4.46 1ohfB1 THR 162 HB -0.06 0.02 -0.04 -0.04 4.32 4.20 1ohfB1 THR 162 HG23 -0.32 0.01 -0.11 -0.04 1.22 0.77 1ohfB1 ALA 163 H -0.23 0.54 0.31 -0.55 8.40 8.48 1ohfB1 ALA 163 HA 0.02 0.15 0.59 -0.75 4.34 4.34 1ohfB1 ALA 163 HB3 -0.03 -0.03 -0.26 -0.04 1.41 1.05 1ohfB1 TYR 164 H -0.47 0.37 0.23 -0.55 8.29 7.87 1ohfB1 TYR 164 HA -0.21 0.09 0.46 -0.75 4.56 4.15 1ohfB1 TYR 164 HB2 0.02 0.06 -0.07 -0.04 3.06 3.02 1ohfB1 TYR 164 HB3 0.01 0.22 -0.06 -0.04 2.98 3.10 1ohfB1 TYR 164 HD2 0.02 0.11 -0.50 -0.04 7.15 6.74 1ohfB1 TYR 164 HE2 0.06 0.01 -0.22 -0.04 6.85 6.66 1ohfB1 PHE 165 H 0.27 0.64 0.39 -0.55 8.34 9.08 1ohfB1 PHE 165 HA 0.03 0.25 1.13 -0.75 4.62 5.28 1ohfB1 PHE 165 HB2 0.10 -0.05 0.13 -0.04 3.15 3.29 1ohfB1 PHE 165 HB3 0.06 -0.00 0.05 -0.04 3.06 3.12 1ohfB1 PHE 165 HD2 0.12 0.04 0.00 -0.04 7.28 7.40 1ohfB1 PHE 165 HE2 0.13 0.00 -0.09 -0.04 7.38 7.38 1ohfB1 PHE 165 HZ 0.12 0.02 -0.09 -0.04 7.32 7.33 1ohfB1 ALA 166 H 0.28 0.50 0.37 -0.55 8.40 9.00 1ohfB1 ALA 166 HA 0.38 0.37 1.15 -0.75 4.34 5.49 1ohfB1 ALA 166 HB3 0.38 -0.01 -0.01 -0.04 1.41 1.73 1ohfB1 VAL 167 H 0.37 0.54 0.38 -0.55 8.24 8.98 1ohfB1 VAL 167 HA 0.45 0.37 1.16 -0.75 4.13 5.36 1ohfB1 VAL 167 HB 0.31 -0.06 0.16 -0.04 2.12 2.48 1ohfB1 VAL 167 HG13 0.47 -0.01 -0.07 -0.04 0.97 1.32 1ohfB1 VAL 167 HG23 0.07 -0.00 -0.12 -0.04 0.95 0.85 1ohfB1 ALA 168 H 0.43 0.66 0.41 -0.55 8.40 9.36 1ohfB1 ALA 168 HA 0.16 0.24 1.04 -0.75 4.34 5.03 1ohfB1 ALA 168 HB3 -0.06 0.01 0.01 -0.04 1.41 1.32 1ohfB1 ASN 169 H -0.12 0.46 0.31 -0.55 8.53 8.64 1ohfB1 ASN 169 HA -0.63 0.41 1.15 -0.75 4.76 4.93 1ohfB1 ASN 169 HB2 -2.69 0.07 -0.07 -0.04 2.88 0.15 1ohfB1 ASN 169 HB3 -0.70 -0.05 0.22 -0.04 2.79 2.22 1ohfB1 ASN 169 HD21 -0.71 -0.04 -0.12 -0.04 7.03 6.12 1ohfB1 ASN 169 HD22 -2.57 0.10 -0.23 -0.04 7.74 5.00 1ohfB1 VAL 170 H -0.16 0.70 0.32 -0.55 8.24 8.54 1ohfB1 VAL 170 HA -0.12 0.09 0.51 -0.75 4.13 3.86 1ohfB1 VAL 170 HB -0.06 -0.00 0.18 -0.04 2.12 2.20 1ohfB1 VAL 170 HG13 -0.14 0.00 -0.00 -0.04 0.97 0.78 1ohfB1 VAL 170 HG23 -0.28 0.03 0.05 -0.04 0.95 0.71 1ohfB1 ASP 171 H -0.22 0.04 -0.15 -0.55 8.40 7.52 1ohfB1 ASP 171 HA -0.07 0.27 0.85 -0.75 4.63 4.93 1ohfB1 ASP 171 HB2 -0.13 -0.09 0.05 -0.04 2.71 2.50 1ohfB1 ASP 171 HB3 -0.06 0.03 0.13 -0.04 2.70 2.75 1ohfB1 ASN 172 H -0.11 0.34 -0.37 -0.55 8.53 7.85 1ohfB1 ASN 172 HA -0.09 -0.08 0.33 -0.75 4.76 4.17 1ohfB1 ASN 172 HB2 0.02 0.17 -0.63 -0.04 2.88 2.40 1ohfB1 ASN 172 HB3 -0.02 0.17 -0.20 -0.04 2.79 2.69 1ohfB1 ASN 172 HD21 -0.02 -0.05 0.02 -0.04 7.03 6.94 1ohfB1 ASN 172 HD22 -0.01 0.08 0.00 -0.04 7.74 7.77 1ohfB1 LYS 173 H -0.23 -0.05 -0.21 -0.55 8.42 7.38 1ohfB1 LYS 173 HA -0.02 0.23 0.77 -0.75 4.32 4.54 1ohfB1 LYS 173 HB2 -0.02 -0.07 -0.11 -0.04 1.87 1.62 1ohfB1 LYS 173 HB3 0.10 0.00 0.07 -0.04 1.79 1.92 1ohfB1 LYS 173 HG2 -0.01 0.10 -0.08 -0.04 1.46 1.42 1ohfB1 LYS 173 HG3 -0.08 -0.05 -0.25 -0.04 1.46 1.04 1ohfB1 LYS 173 HD2 0.06 0.01 -0.02 -0.04 1.69 1.70 1ohfB1 LYS 173 HD3 0.00 0.03 -0.03 -0.04 1.68 1.64 1ohfB1 LYS 173 HE2 -0.09 -0.08 -0.07 -0.04 2.99 2.71 1ohfB1 LYS 173 HE3 0.18 0.03 -0.08 -0.04 2.99 3.08 1ohfB1 GLU 174 H 0.09 0.13 0.12 -0.55 8.60 8.39 1ohfB1 GLU 174 HA 0.14 0.12 0.64 -0.75 4.29 4.43 1ohfB1 GLU 174 HB2 0.06 -0.02 0.06 -0.04 2.09 2.16 1ohfB1 GLU 174 HB3 0.05 0.07 0.04 -0.04 1.99 2.11 1ohfB1 GLU 174 HG2 -0.02 0.00 -0.07 -0.04 2.34 2.21 1ohfB1 GLU 174 HG3 -0.01 0.02 0.02 -0.04 2.34 2.33 1ohfB1 ILE 175 H 0.19 0.13 0.10 -0.55 8.25 8.12 1ohfB1 ILE 175 HA -0.13 0.04 0.40 -0.75 4.18 3.73 1ohfB1 ILE 175 HB -0.14 0.00 -0.18 -0.04 1.89 1.53 1ohfB1 ILE 175 HG12 0.28 0.03 -0.00 -0.04 1.49 1.76 1ohfB1 ILE 175 HG13 0.06 -0.09 0.08 -0.04 1.21 1.22 1ohfB1 ILE 175 HG23 -0.84 -0.00 -0.07 -0.04 0.93 -0.03 1ohfB1 ILE 175 HD13 -0.06 0.05 -0.07 -0.04 0.88 0.76 1ohfB1 SER 176 H -0.19 0.04 0.18 -0.55 8.46 7.95 1ohfB1 SER 176 HA -0.02 0.27 0.79 -0.75 4.49 4.79 1ohfB1 SER 176 HB2 -0.01 0.02 0.15 -0.04 3.95 4.07 1ohfB1 SER 176 HB3 0.02 0.16 0.02 -0.04 3.93 4.09 1ohfB1 LEU 177 H -0.02 0.23 0.13 -0.55 8.37 8.17 1ohfB1 LEU 177 HA -0.03 0.14 0.36 -0.75 4.35 4.07 1ohfB1 LEU 177 HB2 -0.01 0.06 0.12 -0.04 1.64 1.77 1ohfB1 LEU 177 HB3 -0.00 -0.04 0.12 -0.04 1.64 1.67 1ohfB1 LEU 177 HG 0.02 0.00 -0.17 -0.04 1.64 1.45 1ohfB1 LEU 177 HD13 0.02 0.01 0.03 -0.04 0.93 0.94 1ohfB1 LEU 177 HD23 0.01 0.01 0.00 -0.04 0.89 0.88 1ohfB1 ASP 178 H -0.02 0.07 -0.16 -0.55 8.40 7.73 1ohfB1 ASP 178 HA 0.00 0.16 0.40 -0.75 4.63 4.44 1ohfB1 ASP 178 HB2 -0.02 -0.08 0.09 -0.04 2.71 2.65 1ohfB1 ASP 178 HB3 -0.02 0.05 -0.06 -0.04 2.70 2.63 1ohfB1 VAL 179 H -0.12 0.03 -0.17 -0.55 8.24 7.43 1ohfB1 VAL 179 HA -0.16 0.05 0.44 -0.75 4.13 3.70 1ohfB1 VAL 179 HB -0.53 -0.04 0.12 -0.04 2.12 1.63 1ohfB1 VAL 179 HG13 -1.19 0.02 -0.04 -0.04 0.97 -0.28 1ohfB1 VAL 179 HG23 -0.24 -0.00 0.07 -0.04 0.95 0.74 1ohfB1 THR 180 H -0.13 0.45 -0.34 -0.55 8.28 7.71 1ohfB1 THR 180 HA -0.15 0.04 0.34 -0.75 4.39 3.87 1ohfB1 THR 180 HB -0.05 0.15 0.09 -0.04 4.32 4.46 1ohfB1 THR 180 HG23 -0.08 0.00 -0.18 -0.04 1.22 0.92 1ohfB1 ASN 181 H 0.01 0.55 -0.09 -0.55 8.53 8.45 1ohfB1 ASN 181 HA 0.11 0.03 0.34 -0.75 4.76 4.49 1ohfB1 ASN 181 HB2 0.08 0.07 0.13 -0.04 2.88 3.12 1ohfB1 ASN 181 HB3 0.21 -0.03 0.02 -0.04 2.79 2.95 1ohfB1 ASN 181 HD21 0.07 0.11 -0.07 -0.04 7.03 7.10 1ohfB1 ASN 181 HD22 0.06 -0.10 -0.05 -0.04 7.74 7.61 1ohfB1 ASP 182 H 0.05 0.34 -0.40 -0.55 8.40 7.84 1ohfB1 ASP 182 HA 0.16 0.04 0.42 -0.75 4.63 4.50 1ohfB1 ASP 182 HB2 0.08 0.11 0.19 -0.04 2.71 3.06 1ohfB1 ASP 182 HB3 0.17 0.13 -0.07 -0.04 2.70 2.89 1ohfB1 LEU 183 H 0.10 0.46 -0.19 -0.55 8.37 8.20 1ohfB1 LEU 183 HA -0.32 -0.00 0.33 -0.75 4.35 3.60 1ohfB1 LEU 183 HB2 -0.25 0.04 0.12 -0.04 1.64 1.51 1ohfB1 LEU 183 HB3 -0.26 0.10 0.04 -0.04 1.64 1.48 1ohfB1 LEU 183 HG -1.13 -0.04 -0.05 -0.04 1.64 0.38 1ohfB1 LEU 183 HD13 -0.32 -0.00 -0.10 -0.04 0.93 0.46 1ohfB1 LEU 183 HD23 -0.53 -0.01 -0.06 -0.04 0.89 0.25 1ohfB1 ILE 184 H -0.10 0.46 -0.21 -0.55 8.25 7.86 1ohfB1 ILE 184 HA -0.16 0.02 0.32 -0.75 4.18 3.61 1ohfB1 ILE 184 HB -0.49 0.05 0.03 -0.04 1.89 1.43 1ohfB1 ILE 184 HG12 -0.27 -0.02 -0.15 -0.04 1.49 1.00 1ohfB1 ILE 184 HG13 -0.21 0.23 -0.04 -0.04 1.21 1.15 1ohfB1 ILE 184 HG23 -1.04 -0.03 -0.21 -0.04 0.93 -0.39 1ohfB1 ILE 184 HD13 -0.29 -0.03 -0.31 -0.04 0.88 0.21 1ohfB1 VAL 185 H 0.12 0.56 -0.16 -0.55 8.24 8.21 1ohfB1 VAL 185 HA 0.19 0.03 0.32 -0.75 4.13 3.92 1ohfB1 VAL 185 HB 0.22 0.08 0.15 -0.04 2.12 2.52 1ohfB1 VAL 185 HG13 0.16 0.00 -0.14 -0.04 0.97 0.95 1ohfB1 VAL 185 HG23 0.32 0.02 0.01 -0.04 0.95 1.26 1ohfB1 TRP 186 H 0.34 0.56 -0.19 -0.55 7.97 8.12 1ohfB1 TRP 186 HA 0.08 0.00 0.31 -0.75 4.62 4.26 1ohfB1 TRP 186 HB2 0.16 0.20 0.15 -0.04 3.23 3.70 1ohfB1 TRP 186 HB3 0.01 0.06 0.10 -0.04 3.23 3.36 1ohfB1 TRP 186 HD1 0.16 0.06 0.05 -0.04 7.22 7.44 1ohfB1 TRP 186 HE1 0.18 -0.06 -0.02 -0.04 10.20 10.26 1ohfB1 TRP 186 HE3 -0.03 0.06 -0.25 -0.04 7.59 7.33 1ohfB1 TRP 186 HZ2 -0.00 -0.01 -0.12 -0.04 7.44 7.26 1ohfB1 TRP 186 HZ3 0.04 -0.02 -0.13 -0.04 7.13 6.97 1ohfB1 TRP 186 HH2 -0.21 0.02 -0.12 -0.04 7.19 6.84 1ohfB1 LEU 187 H 0.21 0.53 -0.16 -0.55 8.37 8.40 1ohfB1 LEU 187 HA 0.05 -0.00 0.48 -0.75 4.35 4.12 1ohfB1 LEU 187 HB2 0.08 0.09 0.09 -0.04 1.64 1.87 1ohfB1 LEU 187 HB3 0.16 -0.02 -0.01 -0.04 1.64 1.73 1ohfB1 LEU 187 HG 0.09 0.09 0.01 -0.04 1.64 1.80 1ohfB1 LEU 187 HD13 -0.63 -0.01 -0.09 -0.04 0.93 0.15 1ohfB1 LEU 187 HD23 0.18 -0.02 -0.05 -0.04 0.89 0.96 1ohfB1 ASN 188 H 0.04 0.57 -0.13 -0.55 8.53 8.46 1ohfB1 ASN 188 HA -0.08 0.04 0.52 -0.75 4.76 4.49 1ohfB1 ASN 188 HB2 0.05 0.13 0.09 -0.04 2.88 3.10 1ohfB1 ASN 188 HB3 0.01 -0.04 0.04 -0.04 2.79 2.76 1ohfB1 ASN 188 HD21 -0.11 0.27 0.11 -0.04 7.03 7.27 1ohfB1 ASN 188 HD22 0.07 -0.01 -0.03 -0.04 7.74 7.73 1ohfB1 ASN 189 H -0.05 0.30 -0.41 -0.55 8.53 7.82 1ohfB1 ASN 189 HA -0.04 0.23 0.89 -0.75 4.76 5.09 1ohfB1 ASN 189 HB2 -0.02 0.10 -0.00 -0.04 2.88 2.92 1ohfB1 ASN 189 HB3 -0.01 -0.07 0.09 -0.04 2.79 2.76 1ohfB1 ASN 189 HD21 0.08 0.17 0.03 -0.04 7.03 7.27 1ohfB1 ASN 189 HD22 0.07 0.05 -0.02 -0.04 7.74 7.80 1ohfB1 LEU 190 H -0.18 0.22 -0.17 -0.55 8.37 7.69 1ohfB1 LEU 190 HA -0.35 0.04 0.33 -0.75 4.35 3.62 1ohfB1 LEU 190 HB2 -0.14 0.02 0.05 -0.04 1.64 1.53 1ohfB1 LEU 190 HB3 -0.09 -0.14 -0.19 -0.04 1.64 1.18 1ohfB1 LEU 190 HG -0.68 0.25 0.05 -0.04 1.64 1.22 1ohfB1 LEU 190 HD13 -0.06 -0.04 -0.06 -0.04 0.93 0.74 1ohfB1 LEU 190 HD23 -1.01 -0.02 -0.08 -0.04 0.89 -0.26 1ohfB1 ALA 191 H -0.13 0.17 0.18 -0.55 8.40 8.07 1ohfB1 ALA 191 HA 0.01 0.09 0.39 -0.75 4.34 4.08 1ohfB1 ALA 191 HB3 -0.03 0.00 0.06 -0.04 1.41 1.41 1ohfB1 SER 192 H -0.04 0.11 -0.21 -0.55 8.46 7.77 1ohfB1 SER 192 HA 0.11 0.24 0.61 -0.75 4.49 4.70 1ohfB1 SER 192 HB2 -0.02 -0.02 0.05 -0.04 3.95 3.92 1ohfB1 SER 192 HB3 0.00 0.15 -0.18 -0.04 3.93 3.86 1ohfB1 TRP 193 H 0.47 0.43 -0.06 -0.55 7.97 8.25 1ohfB1 TRP 193 HA -0.12 0.05 0.31 -0.75 4.62 4.10 1ohfB1 TRP 193 HB2 -0.01 -0.00 0.00 -0.04 3.23 3.17 1ohfB1 TRP 193 HB3 -0.05 0.15 -0.08 -0.04 3.23 3.21 1ohfB1 TRP 193 HD1 -0.00 0.12 0.10 -0.04 7.22 7.39 1ohfB1 TRP 193 HE1 0.03 0.11 0.09 -0.04 10.20 10.39 1ohfB1 TRP 193 HE3 0.03 -0.01 -0.13 -0.04 7.59 7.44 1ohfB1 TRP 193 HZ2 0.09 0.21 0.01 -0.04 7.44 7.72 1ohfB1 TRP 193 HZ3 -0.06 -0.01 -0.17 -0.04 7.13 6.84 1ohfB1 TRP 193 HH2 0.15 -0.03 -0.16 -0.04 7.19 7.10 1ohfB1 ARG 194 H -0.50 0.16 -0.27 -0.55 8.46 7.30 1ohfB1 ARG 194 HA -0.63 0.08 0.38 -0.75 4.34 3.41 1ohfB1 ARG 194 HB2 -0.33 0.01 0.02 -0.04 1.90 1.56 1ohfB1 ARG 194 HB3 -0.29 0.06 -0.05 -0.04 1.80 1.48 1ohfB1 ARG 194 HG2 -0.70 0.04 -0.01 -0.04 1.67 0.95 1ohfB1 ARG 194 HG3 -1.26 -0.05 0.00 -0.04 1.67 0.32 1ohfB1 ARG 194 HD2 -0.22 -0.01 0.01 -0.04 3.22 2.96 1ohfB1 ARG 194 HD3 -0.35 0.03 -0.03 -0.04 3.22 2.83 1ohfB1 ASP 195 H -0.12 0.30 -0.33 -0.55 8.40 7.71 1ohfB1 ASP 195 HA -0.05 0.08 0.43 -0.75 4.63 4.34 1ohfB1 ASP 195 HB2 -0.04 0.16 0.09 -0.04 2.71 2.88 1ohfB1 ASP 195 HB3 0.00 0.01 -0.08 -0.04 2.70 2.59 1ohfB1 VAL 196 H -0.09 0.22 -0.20 -0.55 8.24 7.61 1ohfB1 VAL 196 HA -0.16 0.08 0.36 -0.75 4.13 3.66 1ohfB1 VAL 196 HB -0.07 0.10 0.11 -0.04 2.12 2.21 1ohfB1 VAL 196 HG13 -0.39 -0.00 -0.13 -0.04 0.97 0.41 1ohfB1 VAL 196 HG23 -0.37 0.02 -0.06 -0.04 0.95 0.50 1ohfB1 VAL 197 H -0.11 0.51 -0.14 -0.55 8.24 7.95 1ohfB1 VAL 197 HA -0.08 0.09 0.50 -0.75 4.13 3.88 1ohfB1 VAL 197 HB -0.27 0.01 0.14 -0.04 2.12 1.95 1ohfB1 VAL 197 HG13 -0.57 0.01 -0.18 -0.04 0.97 0.19 1ohfB1 VAL 197 HG23 -0.14 0.03 -0.05 -0.04 0.95 0.75 1ohfB1 ASP 198 H -0.05 0.66 -0.07 -0.55 8.40 8.39 1ohfB1 ASP 198 HA 0.02 0.01 0.32 -0.75 4.63 4.23 1ohfB1 ASP 198 HB2 -0.01 0.05 0.11 -0.04 2.71 2.81 1ohfB1 ASP 198 HB3 0.01 -0.06 0.02 -0.04 2.70 2.63 1ohfB1 SER 199 H 0.08 0.31 -0.50 -0.55 8.46 7.80 1ohfB1 SER 199 HA 0.05 0.00 0.44 -0.75 4.49 4.22 1ohfB1 SER 199 HB2 0.12 -0.02 -0.01 -0.04 3.95 4.00 1ohfB1 SER 199 HB3 0.19 0.01 0.08 -0.04 3.93 4.16 1ohfB1 GLY 200 H 0.06 0.38 -0.20 -0.55 8.43 8.12 1ohfB1 GLY 200 HA2 -0.06 0.03 0.33 -0.51 4.01 3.80 1ohfB1 GLY 200 HA3 -0.02 -0.00 0.39 -0.51 4.01 3.86 1ohfB1 GLN 201 H 0.19 0.08 -0.22 -0.55 8.47 7.98 1ohfB1 GLN 201 HA -0.03 0.14 0.78 -0.75 4.36 4.49 1ohfB1 GLN 201 HB2 -0.12 0.00 -0.02 -0.04 2.15 1.97 1ohfB1 GLN 201 HB3 -0.17 0.06 0.06 -0.04 2.02 1.93 1ohfB1 GLN 201 HG2 0.03 0.10 -0.26 -0.04 2.40 2.22 1ohfB1 GLN 201 HG3 -0.06 0.15 0.10 -0.04 2.39 2.53 1ohfB1 GLN 201 HE21 -0.00 -0.09 0.01 -0.04 6.97 6.84 1ohfB1 GLN 201 HE22 -0.00 0.23 -0.14 -0.04 7.69 7.74 1ohfB1 TRP 202 H 0.20 0.15 0.19 -0.55 7.97 7.95 1ohfB1 TRP 202 HA 0.21 0.23 0.72 -0.75 4.62 5.03 1ohfB1 TRP 202 HB2 -0.09 0.01 0.21 -0.04 3.23 3.32 1ohfB1 TRP 202 HB3 0.11 -0.06 -0.00 -0.04 3.23 3.24 1ohfB1 TRP 202 HD1 -0.15 0.08 0.05 -0.04 7.22 7.15 1ohfB1 TRP 202 HE1 -0.11 0.23 -0.12 -0.04 10.20 10.15 1ohfB1 TRP 202 HE3 0.26 0.10 -0.31 -0.04 7.59 7.60 1ohfB1 TRP 202 HZ2 0.21 0.03 -0.19 -0.04 7.44 7.45 1ohfB1 TRP 202 HZ3 0.26 0.13 -0.39 -0.04 7.13 7.09 1ohfB1 TRP 202 HH2 0.29 -0.07 -0.23 -0.04 7.19 7.14 1ohfB1 PHE 203 H 0.65 0.55 0.36 -0.55 8.34 9.34 1ohfB1 PHE 203 HA 0.29 0.33 1.04 -0.75 4.62 5.52 1ohfB1 PHE 203 HB2 0.16 -0.08 0.04 -0.04 3.15 3.23 1ohfB1 PHE 203 HB3 0.23 0.01 -0.11 -0.04 3.06 3.15 1ohfB1 PHE 203 HD2 0.32 0.06 -0.23 -0.04 7.28 7.39 1ohfB1 PHE 203 HE2 0.17 -0.00 -0.25 -0.04 7.38 7.25 1ohfB1 PHE 203 HZ 0.13 -0.02 -0.02 -0.04 7.32 7.36 1ohfB1 THR 204 H 0.13 0.34 0.25 -0.55 8.28 8.45 1ohfB1 THR 204 HA -0.38 0.27 0.97 -0.75 4.39 4.49 1ohfB1 THR 204 HB -0.11 0.00 0.17 -0.04 4.32 4.35 1ohfB1 THR 204 HG23 -0.42 0.02 0.03 -0.04 1.22 0.81 1ohfB1 PHE 205 H -0.61 0.14 0.21 -0.55 8.34 7.53 1ohfB1 PHE 205 HA -0.51 0.20 0.83 -0.75 4.62 4.39 1ohfB1 PHE 205 HB2 -0.74 0.02 -0.01 -0.04 3.15 2.38 1ohfB1 PHE 205 HB3 -1.58 0.02 -0.13 -0.04 3.06 1.34 1ohfB1 PHE 205 HD2 -0.20 0.05 -0.34 -0.04 7.28 6.74 1ohfB1 PHE 205 HE2 -0.04 0.09 -0.16 -0.04 7.38 7.23 1ohfB1 PHE 205 HZ -0.24 -0.06 -0.09 -0.04 7.32 6.88 1ohfB1 SER 206 H -0.85 0.12 0.10 -0.55 8.46 7.29 1ohfB1 SER 206 HA -0.20 0.25 0.94 -0.75 4.49 4.73 1ohfB1 SER 206 HB2 -1.07 0.01 0.05 -0.04 3.95 2.90 1ohfB1 SER 206 HB3 -0.45 0.30 0.18 -0.04 3.93 3.91 1ohfB1 ASP 207 H -0.08 0.11 0.16 -0.55 8.40 8.04 1ohfB1 ASP 207 HA -0.02 0.15 0.39 -0.75 4.63 4.39 1ohfB1 ASP 207 HB2 -0.02 -0.09 0.03 -0.04 2.71 2.59 1ohfB1 ASP 207 HB3 -0.00 0.04 0.08 -0.04 2.70 2.77 1ohfB1 ASP 208 H -0.09 -0.08 -0.27 -0.55 8.40 7.40 1ohfB1 ASP 208 HA -0.01 0.19 0.59 -0.75 4.63 4.65 1ohfB1 ASP 208 HB2 0.04 0.01 0.05 -0.04 2.71 2.77 1ohfB1 ASP 208 HB3 0.07 -0.07 0.13 -0.04 2.70 2.80 1ohfB1 PRO 209 HA -0.21 0.20 0.44 -0.51 4.44 4.36 1ohfB1 PRO 209 HB2 -0.05 0.03 0.06 -0.04 2.28 2.28 1ohfB1 PRO 209 HB3 -0.06 0.10 0.11 -0.04 2.02 2.13 1ohfB1 PRO 209 HG2 -0.03 -0.04 0.03 -0.04 2.03 1.94 1ohfB1 PRO 209 HG3 -0.02 0.06 0.08 -0.04 2.03 2.11 1ohfB1 PRO 209 HD2 -0.02 -0.02 0.27 -0.04 3.68 3.87 1ohfB1 PRO 209 HD3 -0.03 0.38 0.28 -0.04 3.65 4.23 1ohfB1 THR 210 H -0.05 0.01 -0.39 -0.55 8.28 7.30 1ohfB1 THR 210 HA -0.02 0.24 0.65 -0.75 4.39 4.50 1ohfB1 THR 210 HB -0.22 -0.25 0.17 -0.04 4.32 3.98 1ohfB1 THR 210 HG23 -0.06 0.03 -0.03 -0.04 1.22 1.13 1ohfB1 TRP 211 H -0.13 0.30 -0.17 -0.55 7.97 7.42 1ohfB1 TRP 211 HA 0.03 0.31 1.17 -0.75 4.62 5.37 1ohfB1 TRP 211 HB2 -0.66 -0.01 0.16 -0.04 3.23 2.68 1ohfB1 TRP 211 HB3 -0.22 0.06 0.01 -0.04 3.23 3.03 1ohfB1 TRP 211 HD1 -0.16 -0.04 -0.04 -0.04 7.22 6.95 1ohfB1 TRP 211 HE1 -0.03 0.00 -0.09 -0.04 10.20 10.04 1ohfB1 TRP 211 HE3 0.25 0.14 -0.10 -0.04 7.59 7.84 1ohfB1 TRP 211 HZ2 0.01 0.12 -0.76 -0.04 7.44 6.76 1ohfB1 TRP 211 HZ3 0.11 0.05 -0.24 -0.04 7.13 7.02 1ohfB1 TRP 211 HH2 0.03 -0.00 -0.17 -0.04 7.19 7.00 1ohfB1 PHE 212 H 0.52 0.60 0.46 -0.55 8.34 9.37 1ohfB1 PHE 212 HA 0.29 0.30 1.06 -0.75 4.62 5.52 1ohfB1 PHE 212 HB2 -0.20 -0.08 0.04 -0.04 3.15 2.87 1ohfB1 PHE 212 HB3 0.37 0.05 -0.02 -0.04 3.06 3.43 1ohfB1 PHE 212 HD2 -0.04 0.03 -0.33 -0.04 7.28 6.91 1ohfB1 PHE 212 HE2 -0.11 -0.03 -0.09 -0.04 7.38 7.11 1ohfB1 PHE 212 HZ -0.10 -0.01 -0.04 -0.04 7.32 7.13 1ohfB1 VAL 213 H 0.46 0.64 0.45 -0.55 8.24 9.24 1ohfB1 VAL 213 HA 0.42 0.34 1.22 -0.75 4.13 5.36 1ohfB1 VAL 213 HB -0.06 -0.01 -0.07 -0.04 2.12 1.94 1ohfB1 VAL 213 HG13 0.08 -0.06 0.05 -0.04 0.97 1.00 1ohfB1 VAL 213 HG23 -0.56 0.02 -0.07 -0.04 0.95 0.29 1ohfB1 ARG 214 H 0.26 0.28 0.30 -0.55 8.46 8.74 1ohfB1 ARG 214 HA 0.11 0.19 0.64 -0.75 4.34 4.53 1ohfB1 ARG 214 HB2 -0.69 0.06 -0.29 -0.04 1.90 0.94 1ohfB1 ARG 214 HB3 -0.40 -0.10 -0.00 -0.04 1.80 1.25 1ohfB1 ARG 214 HG2 -0.37 -0.04 -0.23 -0.04 1.67 0.99 1ohfB1 ARG 214 HG3 -0.35 0.24 -0.12 -0.04 1.67 1.40 1ohfB1 ARG 214 HD2 -1.65 -0.07 -0.16 -0.04 3.22 1.31 1ohfB1 ARG 214 HD3 -0.60 -0.07 -0.17 -0.04 3.22 2.35 1ohfB1 ILE 215 H 0.02 0.28 0.10 -0.55 8.25 8.11 1ohfB1 ILE 215 HA -0.07 0.21 1.12 -0.75 4.18 4.69 1ohfB1 ILE 215 HB 0.09 -0.00 0.10 -0.04 1.89 2.04 1ohfB1 ILE 215 HG12 0.57 0.04 -0.07 -0.04 1.49 1.99 1ohfB1 ILE 215 HG13 0.35 -0.07 -0.17 -0.04 1.21 1.28 1ohfB1 ILE 215 HG23 0.06 -0.00 -0.17 -0.04 0.93 0.78 1ohfB1 ILE 215 HD13 0.44 0.00 -0.06 -0.04 0.88 1.21 1ohfB1 ARG 216 H -0.59 0.57 0.29 -0.55 8.46 8.17 1ohfB1 ARG 216 HA -0.66 0.17 0.82 -0.75 4.34 3.92 1ohfB1 ARG 216 HB2 -1.54 -0.01 0.05 -0.04 1.90 0.36 1ohfB1 ARG 216 HB3 -1.08 0.02 -0.03 -0.04 1.80 0.67 1ohfB1 ARG 216 HG2 -0.72 -0.00 -0.22 -0.04 1.67 0.68 1ohfB1 ARG 216 HG3 -0.80 -0.02 -0.14 -0.04 1.67 0.68 1ohfB1 ARG 216 HD2 -1.77 -0.01 -0.01 -0.04 3.22 1.39 1ohfB1 ARG 216 HD3 -0.67 0.10 -0.16 -0.04 3.22 2.44 1ohfB1 VAL 217 H -0.51 0.23 0.18 -0.55 8.24 7.60 1ohfB1 VAL 217 HA -0.29 -0.02 1.07 -0.75 4.13 4.14 1ohfB1 VAL 217 HB -0.70 0.04 -0.13 -0.04 2.12 1.29 1ohfB1 VAL 217 HG13 -1.12 -0.01 -0.27 -0.04 0.97 -0.46 1ohfB1 VAL 217 HG23 -0.55 0.11 -0.09 -0.04 0.95 0.39 1ohfB1 LEU 218 H -0.17 0.86 0.16 -0.55 8.37 8.68 1ohfB1 LEU 218 HA -0.05 0.10 0.68 -0.75 4.35 4.32 1ohfB1 LEU 218 HB2 -0.13 0.07 0.08 -0.04 1.64 1.62 1ohfB1 LEU 218 HB3 -0.06 -0.06 -0.02 -0.04 1.64 1.47 1ohfB1 LEU 218 HG -0.05 -0.08 -0.51 -0.04 1.64 0.96 1ohfB1 LEU 218 HD13 -0.07 0.02 -0.28 -0.04 0.93 0.56 1ohfB1 LEU 218 HD23 0.04 -0.00 -0.19 -0.04 0.89 0.70 1ohfB1 HIS 219 H -0.14 0.28 0.02 -0.55 8.41 8.03 1ohfB1 HIS 219 HA 0.14 -0.03 0.27 -0.75 4.63 4.26 1ohfB1 HIS 219 HB2 0.02 0.04 0.13 -0.04 3.26 3.42 1ohfB1 HIS 219 HB3 0.05 0.01 -0.02 -0.04 3.20 3.20 1ohfB1 HIS 219 HD2 0.02 0.02 0.08 -0.04 6.97 7.04 1ohfB1 HIS 219 HE1 0.02 0.05 -0.05 -0.04 7.75 7.73 1ohfB1 PRO 220 HA 0.10 0.07 0.36 -0.51 4.44 4.46 1ohfB1 PRO 220 HB2 0.07 0.03 -0.06 -0.04 2.28 2.29 1ohfB1 PRO 220 HB3 0.05 0.04 0.04 -0.04 2.02 2.10 1ohfB1 PRO 220 HG2 0.04 0.01 0.05 -0.04 2.03 2.09 1ohfB1 PRO 220 HG3 0.05 0.06 0.07 -0.04 2.03 2.16 1ohfB1 PRO 220 HD2 0.05 0.07 -0.22 -0.04 3.68 3.53 1ohfB1 PRO 220 HD3 0.12 0.09 0.09 -0.04 3.65 3.90 1ohfB1 THR 221 H -0.03 0.31 -0.31 -0.55 8.28 7.70 1ohfB1 THR 221 HA 0.05 0.19 0.94 -0.75 4.39 4.82 1ohfB1 THR 221 HB -0.74 -0.06 -0.00 -0.04 4.32 3.48 1ohfB1 THR 221 HG23 -0.69 -0.03 -0.15 -0.04 1.22 0.30 1ohfB1 TYR 222 H 0.09 0.29 0.07 -0.55 8.29 8.19 1ohfB1 TYR 222 HA -0.03 0.09 0.51 -0.75 4.56 4.38 1ohfB1 TYR 222 HB2 -0.09 0.05 -0.00 -0.04 3.06 2.98 1ohfB1 TYR 222 HB3 -0.10 -0.07 -0.13 -0.04 2.98 2.64 1ohfB1 TYR 222 HD2 -0.01 -0.01 -0.15 -0.04 7.15 6.93 1ohfB1 TYR 222 HE2 -0.69 -0.02 -0.11 -0.04 6.85 5.99 1ohfB1 ASP 223 H 0.14 0.58 -0.01 -0.55 8.40 8.57 1ohfB1 ASP 223 HA -0.14 0.02 0.23 -0.75 4.63 3.98 1ohfB1 ASP 223 HB2 0.08 0.07 -0.06 -0.04 2.71 2.76 1ohfB1 ASP 223 HB3 0.03 -0.05 0.06 -0.04 2.70 2.70 1ohfB1 LEU 224 H -0.04 0.20 -0.99 -0.55 8.37 6.99 1ohfB1 LEU 224 HA -0.04 0.09 0.72 -0.75 4.35 4.37 1ohfB1 LEU 224 HB2 0.00 0.12 -0.04 -0.04 1.64 1.69 1ohfB1 LEU 224 HB3 -0.04 0.02 -0.15 -0.04 1.64 1.42 1ohfB1 LEU 224 HG 0.07 -0.02 -0.19 -0.04 1.64 1.46 1ohfB1 LEU 224 HD13 -0.10 -0.01 -0.07 -0.04 0.93 0.71 1ohfB1 LEU 224 HD23 -0.04 -0.01 -0.02 -0.04 0.89 0.78 1ohfB1 PRO 225 HA -0.11 -0.02 0.30 -0.51 4.44 4.09 1ohfB1 PRO 225 HB2 -0.04 -0.04 -0.11 -0.04 2.28 2.05 1ohfB1 PRO 225 HB3 -0.06 0.03 -0.05 -0.04 2.02 1.90 1ohfB1 PRO 225 HG2 -0.05 -0.05 0.05 -0.04 2.03 1.94 1ohfB1 PRO 225 HG3 -0.07 0.07 0.05 -0.04 2.03 2.03 1ohfB1 PRO 225 HD2 -0.05 0.02 0.11 -0.04 3.68 3.71 1ohfB1 PRO 225 HD3 -0.06 0.25 0.25 -0.04 3.65 4.05 1ohfB1 ASP 226 H -0.06 0.06 0.12 -0.55 8.40 7.97 1ohfB1 ASP 226 HA 0.03 0.17 0.47 -0.75 4.63 4.55 1ohfB1 ASP 226 HB2 0.06 0.07 0.16 -0.04 2.71 2.96 1ohfB1 ASP 226 HB3 0.02 -0.08 0.14 -0.04 2.70 2.73 1ohfB1 PRO 227 HA 0.02 0.24 0.36 -0.51 4.44 4.54 1ohfB1 PRO 227 HB2 0.10 -0.06 0.08 -0.04 2.28 2.35 1ohfB1 PRO 227 HB3 0.04 0.05 0.08 -0.04 2.02 2.15 1ohfB1 PRO 227 HG2 -0.05 -0.07 0.10 -0.04 2.03 1.98 1ohfB1 PRO 227 HG3 -0.02 0.09 0.11 -0.04 2.03 2.17 1ohfB1 PRO 227 HD2 0.05 0.02 0.23 -0.04 3.68 3.93 1ohfB1 PRO 227 HD3 0.02 0.27 0.25 -0.04 3.65 4.15 1ohfB1 THR 228 H 0.10 0.04 -0.28 -0.55 8.28 7.59 1ohfB1 THR 228 HA 0.06 0.12 0.38 -0.75 4.39 4.20 1ohfB1 THR 228 HB 0.04 -0.01 -0.05 -0.04 4.32 4.26 1ohfB1 THR 228 HG23 -0.04 0.01 0.03 -0.04 1.22 1.18 1ohfB1 GLU 229 H 0.01 0.52 -0.39 -0.55 8.60 8.19 1ohfB1 GLU 229 HA -0.03 0.12 0.87 -0.75 4.29 4.49 1ohfB1 GLU 229 HB2 -0.02 -0.08 0.05 -0.04 2.09 2.00 1ohfB1 GLU 229 HB3 -0.04 -0.00 -0.02 -0.04 1.99 1.88 1ohfB1 GLU 229 HG2 -0.06 0.03 0.05 -0.04 2.34 2.33 1ohfB1 GLU 229 HG3 -0.06 -0.01 0.11 -0.04 2.34 2.34 1ohfB1 GLY 230 H -0.01 0.40 -0.13 -0.55 8.43 8.14 1ohfB1 GLY 230 HA2 -0.03 0.15 0.76 -0.51 4.01 4.37 1ohfB1 GLY 230 HA3 -0.03 -0.09 0.28 -0.51 4.01 3.67 1ohfB1 LEU 231 H -0.02 0.04 0.17 -0.55 8.37 8.01 1ohfB1 LEU 231 HA -0.01 0.27 0.93 -0.75 4.35 4.79 1ohfB1 LEU 231 HB2 -0.02 -0.04 0.07 -0.04 1.64 1.61 1ohfB1 LEU 231 HB3 -0.01 -0.03 0.09 -0.04 1.64 1.65 1ohfB1 LEU 231 HG -0.01 -0.01 -0.10 -0.04 1.64 1.47 1ohfB1 LEU 231 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.86 1ohfB1 LEU 231 HD23 -0.00 0.06 -0.07 -0.04 0.89 0.84 1ohfB1 LEU 232 H -0.03 -0.08 0.05 -0.55 8.37 7.77 1ohfB1 LEU 232 HA -0.04 0.19 0.67 -0.75 4.35 4.41 1ohfB1 LEU 232 HB2 -0.05 -0.02 0.06 -0.04 1.64 1.59 1ohfB1 LEU 232 HB3 -0.07 0.07 0.08 -0.04 1.64 1.67 1ohfB1 LEU 232 HG -0.03 -0.13 0.02 -0.04 1.64 1.46 1ohfB1 LEU 232 HD13 -0.03 0.00 0.03 -0.04 0.93 0.89 1ohfB1 LEU 232 HD23 -0.04 0.02 0.01 -0.04 0.89 0.84 1ohfB1 ARG 233 H -0.08 0.62 0.42 -0.55 8.46 8.86 1ohfB1 ARG 233 HA -0.05 0.10 0.59 -0.75 4.34 4.24 1ohfB1 ARG 233 HB2 -0.03 0.27 -0.06 -0.04 1.90 2.04 1ohfB1 ARG 233 HB3 -0.03 -0.17 -0.10 -0.04 1.80 1.47 1ohfB1 ARG 233 HG2 -0.01 0.13 -0.56 -0.04 1.67 1.19 1ohfB1 ARG 233 HG3 -0.00 -0.11 -0.13 -0.04 1.67 1.39 1ohfB1 ARG 233 HD2 -0.01 -0.11 -0.01 -0.04 3.22 3.05 1ohfB1 ARG 233 HD3 -0.03 -0.07 0.14 -0.04 3.22 3.22 1ohfB1 THR 234 H -0.04 0.13 0.05 -0.55 8.28 7.87 1ohfB1 THR 234 HA -0.39 0.13 0.83 -0.75 4.39 4.21 1ohfB1 THR 234 HB 0.30 -0.01 -0.01 -0.04 4.32 4.56 1ohfB1 THR 234 HG23 0.07 0.03 -0.04 -0.04 1.22 1.24 1ohfB1 VAL 235 H 0.01 0.30 0.14 -0.55 8.24 8.14 1ohfB1 VAL 235 HA 0.14 0.06 0.62 -0.75 4.13 4.20 1ohfB1 VAL 235 HB 0.22 0.15 -0.17 -0.04 2.12 2.27 1ohfB1 VAL 235 HG13 0.57 -0.03 -0.48 -0.04 0.97 1.00 1ohfB1 VAL 235 HG23 0.09 -0.02 -0.32 -0.04 0.95 0.66 1ohfB1 SER 236 H 0.07 0.51 0.21 -0.55 8.46 8.71 1ohfB1 SER 236 HA -0.02 0.07 0.59 -0.75 4.49 4.39 1ohfB1 SER 236 HB2 0.00 0.02 0.03 -0.04 3.95 3.96 1ohfB1 SER 236 HB3 0.03 -0.03 0.06 -0.04 3.93 3.95 1ohfB1 ASP 237 H 0.02 0.17 0.18 -0.55 8.40 8.23 1ohfB1 ASP 237 HA -0.04 0.21 0.73 -0.75 4.63 4.78 1ohfB1 ASP 237 HB2 -0.03 -0.06 0.05 -0.04 2.71 2.63 1ohfB1 ASP 237 HB3 -0.06 0.03 -0.14 -0.04 2.70 2.49 1ohfB1 TYR 238 H -0.21 0.77 0.29 -0.55 8.29 8.59 1ohfB1 TYR 238 HA 0.12 0.19 1.02 -0.75 4.56 5.13 1ohfB1 TYR 238 HB2 0.18 -0.00 0.01 -0.04 3.06 3.21 1ohfB1 TYR 238 HB3 -0.24 -0.06 -0.26 -0.04 2.98 2.37 1ohfB1 TYR 238 HD2 -0.14 -0.07 -0.25 -0.04 7.15 6.66 1ohfB1 TYR 238 HE2 -0.07 0.08 -0.29 -0.04 6.85 6.53 1ohfB1 ARG 239 H 0.44 0.41 0.26 -0.55 8.46 9.02 1ohfB1 ARG 239 HA -0.07 0.02 0.64 -0.75 4.34 4.17 1ohfB1 ARG 239 HB2 0.01 0.14 -0.07 -0.04 1.90 1.94 1ohfB1 ARG 239 HB3 0.04 -0.06 -0.31 -0.04 1.80 1.42 1ohfB1 ARG 239 HG2 0.08 0.00 -0.60 -0.04 1.67 1.11 1ohfB1 ARG 239 HG3 0.09 0.04 -0.19 -0.04 1.67 1.57 1ohfB1 ARG 239 HD2 -0.01 -0.03 -0.10 -0.04 3.22 3.04 1ohfB1 ARG 239 HD3 -0.13 -0.06 -0.11 -0.04 3.22 2.88 1ohfB1 LEU 240 H 0.23 0.08 0.16 -0.55 8.37 8.29 1ohfB1 LEU 240 HA 0.34 0.15 0.80 -0.75 4.35 4.88 1ohfB1 LEU 240 HB2 0.25 -0.09 0.11 -0.04 1.64 1.87 1ohfB1 LEU 240 HB3 0.22 0.06 0.02 -0.04 1.64 1.90 1ohfB1 LEU 240 HG 0.35 -0.08 -0.06 -0.04 1.64 1.81 1ohfB1 LEU 240 HD13 0.14 0.02 -0.10 -0.04 0.93 0.95 1ohfB1 LEU 240 HD23 0.30 0.03 -0.14 -0.04 0.89 1.03 1ohfB1 THR 241 H 0.10 0.71 0.28 -0.55 8.28 8.83 1ohfB1 THR 241 HA 0.06 0.13 0.78 -0.75 4.39 4.61 1ohfB1 THR 241 HB 0.27 -0.04 -0.14 -0.04 4.32 4.37 1ohfB1 THR 241 HG23 -0.07 0.04 -0.18 -0.04 1.22 0.97 1ohfB1 TYR 242 H 0.13 0.25 0.15 -0.55 8.29 8.27 1ohfB1 TYR 242 HA 0.31 0.09 0.28 -0.75 4.56 4.49 1ohfB1 TYR 242 HB2 0.12 0.13 0.06 -0.04 3.06 3.33 1ohfB1 TYR 242 HB3 0.32 0.31 0.29 -0.04 2.98 3.86 1ohfB1 TYR 242 HD2 0.26 0.11 -0.42 -0.04 7.15 7.05 1ohfB1 TYR 242 HE2 0.29 0.09 -0.18 -0.04 6.85 7.01 1ohfB1 LYS 243 H 0.30 0.36 0.20 -0.55 8.42 8.72 1ohfB1 LYS 243 HA 0.29 0.38 0.90 -0.75 4.32 5.15 1ohfB1 LYS 243 HB2 0.09 0.01 0.05 -0.04 1.87 1.98 1ohfB1 LYS 243 HB3 -0.04 -0.08 0.04 -0.04 1.79 1.67 1ohfB1 LYS 243 HG2 0.10 -0.04 -0.32 -0.04 1.46 1.16 1ohfB1 LYS 243 HG3 0.12 0.06 0.03 -0.04 1.46 1.62 1ohfB1 LYS 243 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.59 1ohfB1 LYS 243 HD3 -0.52 -0.04 -0.11 -0.04 1.68 0.98 1ohfB1 LYS 243 HE2 0.08 -0.08 -0.13 -0.04 2.99 2.81 1ohfB1 LYS 243 HE3 0.09 -0.05 -0.07 -0.04 2.99 2.92 1ohfB1 SER 244 H 0.28 0.63 0.46 -0.55 8.46 9.28 1ohfB1 SER 244 HA 0.20 0.31 0.97 -0.75 4.49 5.21 1ohfB1 SER 244 HB2 -0.01 0.09 0.12 -0.04 3.95 4.12 1ohfB1 SER 244 HB3 0.05 0.04 -0.06 -0.04 3.93 3.92 1ohfB1 ILE 245 H 0.12 0.57 0.37 -0.55 8.25 8.76 1ohfB1 ILE 245 HA 0.16 0.23 0.96 -0.75 4.18 4.78 1ohfB1 ILE 245 HB 0.02 -0.04 0.03 -0.04 1.89 1.86 1ohfB1 ILE 245 HG12 0.12 0.02 -0.11 -0.04 1.49 1.47 1ohfB1 ILE 245 HG13 0.15 -0.05 -0.46 -0.04 1.21 0.81 1ohfB1 ILE 245 HG23 -0.09 -0.02 -0.32 -0.04 0.93 0.46 1ohfB1 ILE 245 HD13 -0.01 0.03 -0.17 -0.04 0.88 0.68 1ohfB1 THR 246 H 0.13 0.66 0.29 -0.55 8.28 8.81 1ohfB1 THR 246 HA 0.14 0.19 1.07 -0.75 4.39 5.03 1ohfB1 THR 246 HB 0.04 -0.06 0.27 -0.04 4.32 4.52 1ohfB1 THR 246 HG23 -0.08 0.00 -0.08 -0.04 1.22 1.02 1ohfB1 CYS 247 H -0.04 0.53 0.13 -0.55 8.50 8.57 1ohfB1 CYS 247 HA -0.04 0.18 0.73 -0.75 4.58 4.70 1ohfB1 CYS 247 HB2 0.05 -0.18 0.18 -0.04 2.97 2.98 1ohfB1 CYS 247 HB3 0.02 0.03 -0.05 -0.04 2.97 2.94 1ohfB1 GLU 248 H -0.04 0.79 0.26 -0.55 8.60 9.07 1ohfB1 GLU 248 HA -0.06 0.18 0.68 -0.75 4.29 4.33 1ohfB1 GLU 248 HB2 -0.02 -0.00 0.26 -0.04 2.09 2.28 1ohfB1 GLU 248 HB3 -0.03 -0.00 0.00 -0.04 1.99 1.92 1ohfB1 GLU 248 HG2 -0.04 -0.02 -0.04 -0.04 2.34 2.19 1ohfB1 GLU 248 HG3 -0.03 -0.02 -0.08 -0.04 2.34 2.17 1ohfB1 ALA 249 H -0.05 0.87 0.36 -0.55 8.40 9.03 1ohfB1 ALA 249 HA -0.09 0.10 0.60 -0.75 4.34 4.20 1ohfB1 ALA 249 HB3 -0.00 -0.02 -0.00 -0.04 1.41 1.35 1ohfB1 ASN 250 H -0.01 0.66 0.34 -0.55 8.53 8.97 1ohfB1 ASN 250 HA 0.01 0.06 0.60 -0.75 4.76 4.68 1ohfB1 ASN 250 HB2 0.01 -0.05 0.04 -0.04 2.88 2.84 1ohfB1 ASN 250 HB3 0.03 0.08 0.21 -0.04 2.79 3.07 1ohfB1 ASN 250 HD21 0.02 0.00 -0.05 -0.04 7.03 6.96 1ohfB1 ASN 250 HD22 0.04 -0.05 0.01 -0.04 7.74 7.71 1ohfB1 MET 251 H 0.03 0.42 0.17 -0.55 8.47 8.54 1ohfB1 MET 251 HA 0.04 0.28 0.90 -0.75 4.52 4.99 1ohfB1 MET 251 HB2 0.06 0.04 0.02 -0.04 2.15 2.23 1ohfB1 MET 251 HB3 0.05 -0.09 -0.27 -0.04 2.03 1.68 1ohfB1 MET 251 HG2 0.04 0.00 -0.63 -0.04 2.63 2.01 1ohfB1 MET 251 HG3 0.06 0.02 -0.02 -0.04 2.56 2.58 1ohfB1 MET 251 HE3 0.04 -0.02 -0.11 -0.04 2.10 1.97 1ohfB1 PRO 252 HA 0.02 0.09 0.58 -0.51 4.44 4.62 1ohfB1 PRO 252 HB2 0.02 -0.11 0.05 -0.04 2.28 2.20 1ohfB1 PRO 252 HB3 0.02 0.10 0.10 -0.04 2.02 2.19 1ohfB1 PRO 252 HG2 0.03 -0.18 0.07 -0.04 2.03 1.90 1ohfB1 PRO 252 HG3 0.02 0.06 0.07 -0.04 2.03 2.15 1ohfB1 PRO 252 HD2 0.04 0.13 0.11 -0.04 3.68 3.93 1ohfB1 PRO 252 HD3 0.03 0.27 0.16 -0.04 3.65 4.07 1ohfB1 THR 253 H 0.02 0.16 0.15 -0.55 8.28 8.06 1ohfB1 THR 253 HA 0.03 0.12 0.28 -0.75 4.39 4.07 1ohfB1 THR 253 HB 0.02 -0.04 0.06 -0.04 4.32 4.32 1ohfB1 THR 253 HG23 0.02 0.01 -0.02 -0.04 1.22 1.19 1ohfB1 LEU 254 H 0.02 0.00 -0.43 -0.55 8.37 7.42 1ohfB1 LEU 254 HA 0.02 0.05 0.35 -0.75 4.35 4.02 1ohfB1 LEU 254 HB2 0.02 -0.02 0.06 -0.04 1.64 1.65 1ohfB1 LEU 254 HB3 0.02 -0.03 0.01 -0.04 1.64 1.60 1ohfB1 LEU 254 HG 0.02 0.03 -0.32 -0.04 1.64 1.33 1ohfB1 LEU 254 HD13 0.01 -0.00 0.04 -0.04 0.93 0.94 1ohfB1 LEU 254 HD23 0.01 0.00 -0.02 -0.04 0.89 0.84 1ohfB1 VAL 255 H 0.03 0.32 -0.33 -0.55 8.24 7.71 1ohfB1 VAL 255 HA 0.04 0.16 0.85 -0.75 4.13 4.43 1ohfB1 VAL 255 HB 0.05 -0.08 0.14 -0.04 2.12 2.19 1ohfB1 VAL 255 HG13 0.03 0.02 -0.17 -0.04 0.97 0.81 1ohfB1 VAL 255 HG23 0.04 -0.03 0.05 -0.04 0.95 0.97 1ohfB1 ASP 256 H 0.04 0.23 -0.15 -0.55 8.40 7.98 1ohfB1 ASP 256 HA 0.06 0.25 0.89 -0.75 4.63 5.07 1ohfB1 ASP 256 HB2 0.06 -0.03 0.10 -0.04 2.71 2.79 1ohfB1 ASP 256 HB3 0.05 0.06 -0.18 -0.04 2.70 2.59 1ohfB1 GLN 257 H 0.07 0.06 -0.24 -0.55 8.47 7.81 1ohfB1 GLN 257 HA 0.09 0.04 0.50 -0.75 4.36 4.24 1ohfB1 GLN 257 HB2 0.07 0.26 -0.00 -0.04 2.15 2.44 1ohfB1 GLN 257 HB3 0.07 -0.06 0.16 -0.04 2.02 2.15 1ohfB1 GLN 257 HG2 0.05 0.02 -0.00 -0.04 2.40 2.42 1ohfB1 GLN 257 HG3 0.05 -0.05 -0.00 -0.04 2.39 2.35 1ohfB1 GLN 257 HE21 0.06 -0.02 -0.13 -0.04 6.97 6.85 1ohfB1 GLN 257 HE22 0.05 0.03 -0.13 -0.04 7.69 7.59 1ohfB1 GLY 258 H 0.14 0.02 0.16 -0.55 8.43 8.20 1ohfB1 GLY 258 HA2 0.16 0.29 0.34 -0.51 4.01 4.29 1ohfB1 GLY 258 HA3 0.17 0.15 0.85 -0.51 4.01 4.68 1ohfB1 PHE 259 H 0.32 0.49 0.35 -0.55 8.34 8.95 1ohfB1 PHE 259 HA 0.12 0.19 0.99 -0.75 4.62 5.17 1ohfB1 PHE 259 HB2 0.10 -0.06 -0.04 -0.04 3.15 3.11 1ohfB1 PHE 259 HB3 0.25 -0.04 0.05 -0.04 3.06 3.28 1ohfB1 PHE 259 HD2 0.07 -0.05 -0.15 -0.04 7.28 7.12 1ohfB1 PHE 259 HE2 -0.19 -0.02 -0.09 -0.04 7.38 7.05 1ohfB1 PHE 259 HZ -0.19 0.06 -0.17 -0.04 7.32 6.98 1ohfB1 TRP 260 H -0.94 0.57 0.36 -0.55 7.97 7.41 1ohfB1 TRP 260 HA -0.04 0.33 1.10 -0.75 4.62 5.27 1ohfB1 TRP 260 HB2 -0.77 0.04 0.02 -0.04 3.23 2.47 1ohfB1 TRP 260 HB3 -0.47 -0.06 -0.17 -0.04 3.23 2.48 1ohfB1 TRP 260 HD1 -0.12 -0.07 -0.31 -0.04 7.22 6.67 1ohfB1 TRP 260 HE1 -0.12 0.09 -0.10 -0.04 10.20 10.03 1ohfB1 TRP 260 HE3 -0.35 0.05 -0.47 -0.04 7.59 6.78 1ohfB1 TRP 260 HZ2 -0.09 -0.07 -0.12 -0.04 7.44 7.12 1ohfB1 TRP 260 HZ3 -0.20 0.02 -0.19 -0.04 7.13 6.71 1ohfB1 TRP 260 HH2 -0.12 0.02 -0.34 -0.04 7.19 6.70 1ohfB1 ILE 261 H -0.03 0.44 0.40 -0.55 8.25 8.51 1ohfB1 ILE 261 HA -0.45 0.38 1.04 -0.75 4.18 4.40 1ohfB1 ILE 261 HB -0.34 -0.11 0.04 -0.04 1.89 1.44 1ohfB1 ILE 261 HG12 -0.49 0.14 -0.04 -0.04 1.49 1.06 1ohfB1 ILE 261 HG13 -1.22 -0.10 -0.34 -0.04 1.21 -0.49 1ohfB1 ILE 261 HG23 -0.20 0.03 -0.05 -0.04 0.93 0.67 1ohfB1 ILE 261 HD13 -0.57 -0.02 -0.05 -0.04 0.88 0.20 1ohfB1 GLY 262 H -0.08 0.42 0.39 -0.55 8.43 8.61 1ohfB1 GLY 262 HA2 -0.07 0.26 0.93 -0.51 4.01 4.62 1ohfB1 GLY 262 HA3 0.05 -0.02 0.41 -0.51 4.01 3.93 1ohfB1 GLY 263 H -0.15 0.46 0.37 -0.55 8.43 8.56 1ohfB1 GLY 263 HA2 -0.13 0.11 0.43 -0.51 4.01 3.91 1ohfB1 GLY 263 HA3 -0.15 0.09 0.37 -0.51 4.01 3.81 1ohfB1 HIS 264 H -0.16 0.21 0.18 -0.55 8.41 8.10 1ohfB1 HIS 264 HA -0.13 0.21 1.10 -0.75 4.63 5.05 1ohfB1 HIS 264 HB2 -0.21 0.01 0.11 -0.04 3.26 3.13 1ohfB1 HIS 264 HB3 -0.14 0.03 -0.02 -0.04 3.20 3.02 1ohfB1 HIS 264 HD2 -0.23 -0.07 -0.14 -0.04 6.97 6.48 1ohfB1 HIS 264 HE1 -0.50 -0.10 -0.61 -0.04 7.75 6.49 1ohfB1 TYR 265 H 0.12 0.68 0.40 -0.55 8.29 8.93 1ohfB1 TYR 265 HA 0.02 0.17 0.88 -0.75 4.56 4.86 1ohfB1 TYR 265 HB2 -0.03 0.04 0.03 -0.04 3.06 3.07 1ohfB1 TYR 265 HB3 0.01 -0.01 -0.01 -0.04 2.98 2.92 1ohfB1 TYR 265 HD2 -0.05 0.05 -0.10 -0.04 7.15 7.01 1ohfB1 TYR 265 HE2 -0.04 0.01 -0.17 -0.04 6.85 6.61 1ohfB1 ALA 266 H 0.12 0.20 0.08 -0.55 8.40 8.25 1ohfB1 ALA 266 HA 0.10 0.15 0.81 -0.75 4.34 4.64 1ohfB1 ALA 266 HB3 0.05 0.02 0.08 -0.04 1.41 1.53 1ohfB1 LEU 267 H 0.14 0.25 -0.04 -0.55 8.37 8.16 1ohfB1 LEU 267 HA 0.11 0.10 0.82 -0.75 4.35 4.62 1ohfB1 LEU 267 HB2 0.20 0.00 0.02 -0.04 1.64 1.83 1ohfB1 LEU 267 HB3 0.18 0.06 -0.06 -0.04 1.64 1.77 1ohfB1 LEU 267 HG 0.14 -0.11 -0.30 -0.04 1.64 1.32 1ohfB1 LEU 267 HD13 0.01 0.05 -0.24 -0.04 0.93 0.71 1ohfB1 LEU 267 HD23 0.08 0.02 -0.25 -0.04 0.89 0.70 1ohfB1 THR 268 H 0.08 0.19 0.17 -0.55 8.28 8.17 1ohfB1 THR 268 HA 0.08 0.24 0.86 -0.75 4.39 4.82 1ohfB1 THR 268 HB 0.05 -0.07 0.09 -0.04 4.32 4.35 1ohfB1 THR 268 HG23 0.03 0.05 -0.06 -0.04 1.22 1.19 1ohfB1 PRO 269 HA 0.01 0.35 0.52 -0.51 4.44 4.80 1ohfB1 PRO 269 HB2 -0.04 -0.11 -0.30 -0.04 2.28 1.78 1ohfB1 PRO 269 HB3 -0.03 0.04 -0.33 -0.04 2.02 1.66 1ohfB1 PRO 269 HG2 -0.00 -0.02 -0.08 -0.04 2.03 1.89 1ohfB1 PRO 269 HG3 -0.00 0.04 -0.06 -0.04 2.03 1.97 1ohfB1 PRO 269 HD2 0.04 0.11 0.18 -0.04 3.68 3.98 1ohfB1 PRO 269 HD3 0.07 0.20 0.06 -0.04 3.65 3.94 1ohfB1 ILE 270 H -0.02 0.48 0.23 -0.55 8.25 8.39 1ohfB1 ILE 270 HA -0.01 0.12 0.84 -0.75 4.18 4.38 1ohfB1 ILE 270 HB -0.00 0.02 0.15 -0.04 1.89 2.01 1ohfB1 ILE 270 HG12 0.00 0.01 0.05 -0.04 1.49 1.51 1ohfB1 ILE 270 HG13 0.01 0.10 -0.30 -0.04 1.21 0.99 1ohfB1 ILE 270 HG23 -0.01 -0.02 -0.17 -0.04 0.93 0.68 1ohfB1 ILE 270 HD13 0.01 -0.02 -0.02 -0.04 0.88 0.80 1ohfB1 ALA 271 H -0.02 0.16 0.11 -0.55 8.40 8.10 1ohfB1 ALA 271 HA -0.04 0.28 0.81 -0.75 4.34 4.63 1ohfB1 ALA 271 HB3 -0.02 -0.00 0.05 -0.04 1.41 1.39 1ohfB1 THR 272 H -0.05 0.56 0.41 -0.55 8.28 8.65 1ohfB1 THR 272 HA -0.03 0.13 0.84 -0.75 4.39 4.57 1ohfB1 THR 272 HB -0.04 -0.05 0.16 -0.04 4.32 4.35 1ohfB1 THR 272 HG23 -0.02 0.02 -0.14 -0.04 1.22 1.04 1ohfB1 THR 273 H -0.05 0.12 0.18 -0.55 8.28 7.98 1ohfB1 THR 273 HA -0.07 0.10 0.82 -0.75 4.39 4.49 1ohfB1 THR 273 HB -0.05 -0.05 0.14 -0.04 4.32 4.32 1ohfB1 THR 273 HG23 -0.07 -0.00 0.06 -0.04 1.22 1.16 1ohfB1 GLN 274 H -0.12 0.78 0.51 -0.55 8.47 9.09 1ohfB1 GLN 274 HA -0.12 0.13 0.66 -0.75 4.36 4.27 1ohfB1 GLN 274 HB2 -0.13 -0.07 -0.37 -0.04 2.15 1.55 1ohfB1 GLN 274 HB3 -0.20 0.12 -0.14 -0.04 2.02 1.76 1ohfB1 GLN 274 HG2 -0.24 0.01 -0.05 -0.04 2.40 2.07 1ohfB1 GLN 274 HG3 -0.14 0.00 0.04 -0.04 2.39 2.26 1ohfB1 GLN 274 HE21 -0.08 0.20 -0.29 -0.04 6.97 6.76 1ohfB1 GLN 274 HE22 -0.09 0.08 -0.16 -0.04 7.69 7.48 1ohfB1 ASN 275 H -0.18 0.08 0.06 -0.55 8.53 7.95 1ohfB1 ASN 275 HA -0.25 0.17 0.66 -0.75 4.76 4.59 1ohfB1 ASN 275 HB2 -0.33 -0.06 0.07 -0.04 2.88 2.52 1ohfB1 ASN 275 HB3 -0.39 0.08 -0.11 -0.04 2.79 2.33 1ohfB1 ASN 275 HD21 -0.41 0.17 -0.09 -0.04 7.03 6.66 1ohfB1 ASN 275 HD22 -0.79 -0.01 -0.15 -0.04 7.74 6.76 1ohfB1 ALA 276 H -0.40 0.27 0.06 -0.55 8.40 7.78 1ohfB1 ALA 276 HA -0.12 0.11 0.88 -0.75 4.34 4.45 1ohfB1 ALA 276 HB3 -0.36 0.04 0.00 -0.04 1.41 1.05 1ohfB1 VAL 277 H -0.02 0.12 0.12 -0.55 8.24 7.92 1ohfB1 VAL 277 HA 0.04 0.19 0.35 -0.75 4.13 3.96 1ohfB1 VAL 277 HB 0.02 -0.04 0.13 -0.04 2.12 2.19 1ohfB1 VAL 277 HG13 0.03 0.04 0.00 -0.04 0.97 1.01 1ohfB1 VAL 277 HG23 -0.01 -0.00 0.04 -0.04 0.95 0.93 1ohfB1 GLU 278 H 0.14 0.16 -0.08 -0.55 8.60 8.27 1ohfB1 GLU 278 HA 0.14 0.42 0.78 -0.75 4.29 4.87 1ohfB1 GLU 278 HB2 0.01 -0.03 0.11 -0.04 2.09 2.13 1ohfB1 GLU 278 HB3 0.04 0.06 -0.04 -0.04 1.99 2.01 1ohfB1 GLU 278 HG2 0.04 -0.09 -0.08 -0.04 2.34 2.17 1ohfB1 GLU 278 HG3 0.05 0.01 -0.16 -0.04 2.34 2.19 1ohfB1 GLY 279 H -0.16 0.39 0.34 -0.55 8.43 8.45 1ohfB1 GLY 279 HA2 -0.06 -0.02 0.34 -0.51 4.01 3.76 1ohfB1 GLY 279 HA3 0.11 0.18 0.75 -0.51 4.01 4.55 1ohfB1 SER 280 H -0.11 0.23 0.19 -0.55 8.46 8.23 1ohfB1 SER 280 HA -0.54 0.24 0.98 -0.75 4.49 4.41 1ohfB1 SER 280 HB2 -0.16 0.23 -0.28 -0.04 3.95 3.69 1ohfB1 SER 280 HB3 -0.21 -0.13 -0.33 -0.04 3.93 3.22 1ohfB1 GLY 281 H -0.18 0.46 0.18 -0.55 8.43 8.35 1ohfB1 GLY 281 HA2 -0.10 0.11 0.33 -0.51 4.01 3.84 1ohfB1 GLY 281 HA3 -0.05 0.05 0.70 -0.51 4.01 4.19 1ohfB1 PHE 282 H -0.01 0.04 0.00 -0.55 8.34 7.82 1ohfB1 PHE 282 HA -0.09 0.06 0.41 -0.75 4.62 4.25 1ohfB1 PHE 282 HB2 -0.03 -0.04 0.00 -0.04 3.15 3.04 1ohfB1 PHE 282 HB3 -0.21 0.16 -0.05 -0.04 3.06 2.92 1ohfB1 PHE 282 HD2 -0.05 0.01 -0.34 -0.04 7.28 6.86 1ohfB1 PHE 282 HE2 -0.03 0.03 -0.29 -0.04 7.38 7.05 1ohfB1 PHE 282 HZ -0.04 -0.03 -0.80 -0.04 7.32 6.41 1ohfB1 VAL 283 H -0.04 0.11 0.18 -0.55 8.24 7.94 1ohfB1 VAL 283 HA 0.12 0.20 0.81 -0.75 4.13 4.51 1ohfB1 VAL 283 HB 0.16 -0.04 0.10 -0.04 2.12 2.30 1ohfB1 VAL 283 HG13 0.04 0.00 0.02 -0.04 0.97 0.99 1ohfB1 VAL 283 HG23 -0.03 0.00 0.06 -0.04 0.95 0.94 1ohfB1 HIS 284 H 0.40 0.47 -0.02 -0.55 8.41 8.72 1ohfB1 HIS 284 HA 0.18 0.28 0.66 -0.75 4.63 5.00 1ohfB1 HIS 284 HB2 0.19 -0.19 -0.10 -0.04 3.26 3.12 1ohfB1 HIS 284 HB3 -0.20 0.05 -0.05 -0.04 3.20 2.96 1ohfB1 HIS 284 HD2 0.12 -0.12 -0.34 -0.04 6.97 6.59 1ohfB1 HIS 284 HE1 0.19 0.10 -0.18 -0.04 7.75 7.82 1ohfB1 PRO 285 HA 0.52 0.03 0.64 -0.51 4.44 5.12 1ohfB1 PRO 285 HB2 0.21 0.01 -0.01 -0.04 2.28 2.45 1ohfB1 PRO 285 HB3 0.23 0.01 -0.00 -0.04 2.02 2.21 1ohfB1 PRO 285 HG2 0.14 0.10 -0.00 -0.04 2.03 2.23 1ohfB1 PRO 285 HG3 0.22 -0.02 0.03 -0.04 2.03 2.22 1ohfB1 PRO 285 HD2 0.19 0.10 0.09 -0.04 3.68 4.02 1ohfB1 PRO 285 HD3 0.17 0.16 -0.30 -0.04 3.65 3.64 1ohfB1 PHE 286 H 0.54 0.62 0.41 -0.55 8.34 9.36 1ohfB1 PHE 286 HA 0.09 0.21 1.00 -0.75 4.62 5.17 1ohfB1 PHE 286 HB2 -0.68 0.03 0.05 -0.04 3.15 2.51 1ohfB1 PHE 286 HB3 0.11 -0.10 0.22 -0.04 3.06 3.26 1ohfB1 PHE 286 HD2 -0.66 -0.02 -0.19 -0.04 7.28 6.37 1ohfB1 PHE 286 HE2 -0.46 -0.02 -0.22 -0.04 7.38 6.64 1ohfB1 PHE 286 HZ -0.33 -0.03 -0.18 -0.04 7.32 6.74 1ohfB1 ASN 287 H -0.36 0.80 0.36 -0.55 8.53 8.79 1ohfB1 ASN 287 HA -0.00 0.40 1.20 -0.75 4.76 5.61 1ohfB1 ASN 287 HB2 0.03 -0.04 -0.16 -0.04 2.88 2.67 1ohfB1 ASN 287 HB3 -0.05 0.01 0.09 -0.04 2.79 2.80 1ohfB1 ASN 287 HD21 -0.00 0.19 -0.33 -0.04 7.03 6.85 1ohfB1 ASN 287 HD22 -0.04 -0.06 -0.50 -0.04 7.74 7.10 1ohfB1 VAL 288 H 0.03 0.58 0.30 -0.55 8.24 8.60 1ohfB1 VAL 288 HA -0.04 0.21 0.92 -0.75 4.13 4.47 1ohfB1 VAL 288 HB 0.12 -0.03 0.04 -0.04 2.12 2.21 1ohfB1 VAL 288 HG13 0.15 -0.01 -0.27 -0.04 0.97 0.80 1ohfB1 VAL 288 HG23 0.19 -0.01 -0.18 -0.04 0.95 0.91 1ohfB1 THR 289 H 0.04 0.54 0.24 -0.55 8.28 8.55 1ohfB1 THR 289 HA 0.11 0.22 0.97 -0.75 4.39 4.93 1ohfB1 THR 289 HB 0.03 -0.06 0.18 -0.04 4.32 4.44 1ohfB1 THR 289 HG23 0.06 -0.02 -0.10 -0.04 1.22 1.12 1ohfB1 ARG 290 H 0.19 0.76 0.19 -0.55 8.46 9.05 1ohfB1 ARG 290 HA 0.09 0.24 0.90 -0.75 4.34 4.82 1ohfB1 ARG 290 HB2 0.11 -0.08 -0.11 -0.04 1.90 1.79 1ohfB1 ARG 290 HB3 0.13 0.01 0.16 -0.04 1.80 2.07 1ohfB1 ARG 290 HG2 0.07 -0.07 -0.06 -0.04 1.67 1.57 1ohfB1 ARG 290 HG3 0.06 -0.04 -0.18 -0.04 1.67 1.47 1ohfB1 ARG 290 HD2 0.06 0.20 -0.18 -0.04 3.22 3.26 1ohfB1 ARG 290 HD3 0.09 -0.13 -0.17 -0.04 3.22 2.97 1ohfB1 PRO 291 HA 0.44 0.03 0.29 -0.51 4.44 4.68 1ohfB1 PRO 291 HB2 0.04 -0.05 -0.02 -0.04 2.28 2.21 1ohfB1 PRO 291 HB3 0.12 0.07 -0.01 -0.04 2.02 2.17 1ohfB1 PRO 291 HG2 0.02 -0.00 -0.09 -0.04 2.03 1.91 1ohfB1 PRO 291 HG3 0.09 -0.02 -0.14 -0.04 2.03 1.93 1ohfB1 PRO 291 HD2 0.02 0.22 -0.02 -0.04 3.68 3.86 1ohfB1 PRO 291 HD3 0.08 0.38 -0.16 -0.04 3.65 3.91 1ohfB1 GLY 292 H 0.03 0.16 -0.24 -0.55 8.43 7.83 1ohfB1 GLY 292 HA2 -0.04 0.29 0.96 -0.51 4.01 4.71 1ohfB1 GLY 292 HA3 -0.01 -0.09 0.38 -0.51 4.01 3.77 1ohfB1 ILE 293 H -0.00 0.05 0.19 -0.55 8.25 7.94 1ohfB1 ILE 293 HA 0.02 0.21 0.86 -0.75 4.18 4.52 1ohfB1 ILE 293 HB 0.02 -0.04 0.18 -0.04 1.89 2.00 1ohfB1 ILE 293 HG12 0.02 0.00 0.03 -0.04 1.49 1.50 1ohfB1 ILE 293 HG13 0.02 0.05 0.06 -0.04 1.21 1.30 1ohfB1 ILE 293 HG23 0.04 -0.01 -0.08 -0.04 0.93 0.84 1ohfB1 ILE 293 HD13 -0.00 0.01 -0.18 -0.04 0.88 0.67 1ohfB1 ALA 294 H -0.01 -0.07 0.10 -0.55 8.40 7.87 1ohfB1 ALA 294 HA 0.05 -0.01 0.46 -0.75 4.34 4.08 1ohfB1 ALA 294 HB3 -0.11 -0.01 0.10 -0.04 1.41 1.35 1ohfB1 ALA 295 H 0.04 0.24 -0.07 -0.55 8.40 8.06 1ohfB1 ALA 295 HA 0.06 0.16 0.22 -0.75 4.34 4.03 1ohfB1 ALA 295 HB3 0.12 -0.00 -0.32 -0.04 1.41 1.16 1ohfB1 GLY 296 H -0.13 -0.08 -0.55 -0.55 8.43 7.11 1ohfB1 GLY 296 HA2 -0.81 0.04 0.24 -0.51 4.01 2.97 1ohfB1 GLY 296 HA3 -0.28 -0.09 0.16 -0.51 4.01 3.29 1ohfB1 VAL 297 H -0.56 0.28 0.32 -0.55 8.24 7.73 1ohfB1 VAL 297 HA 0.01 0.25 0.79 -0.75 4.13 4.43 1ohfB1 VAL 297 HB 0.18 0.03 -0.18 -0.04 2.12 2.10 1ohfB1 VAL 297 HG13 0.33 -0.06 -0.32 -0.04 0.97 0.88 1ohfB1 VAL 297 HG23 0.12 0.07 -0.18 -0.04 0.95 0.92 1ohfB1 THR 298 H 0.08 0.65 0.32 -0.55 8.28 8.77 1ohfB1 THR 298 HA 0.14 0.23 1.21 -0.75 4.39 5.21 1ohfB1 THR 298 HB 0.02 -0.05 0.18 -0.04 4.32 4.43 1ohfB1 THR 298 HG23 -0.00 0.00 -0.25 -0.04 1.22 0.93 1ohfB1 LEU 299 H 0.18 0.74 0.34 -0.55 8.37 9.08 1ohfB1 LEU 299 HA -0.17 0.19 0.83 -0.75 4.35 4.45 1ohfB1 LEU 299 HB2 -0.01 -0.10 0.11 -0.04 1.64 1.60 1ohfB1 LEU 299 HB3 -0.15 -0.00 -0.06 -0.04 1.64 1.39 1ohfB1 LEU 299 HG 0.34 0.03 -0.14 -0.04 1.64 1.83 1ohfB1 LEU 299 HD13 -0.33 -0.01 -0.15 -0.04 0.93 0.39 1ohfB1 LEU 299 HD23 0.21 0.00 -0.20 -0.04 0.89 0.87 1ohfB1 THR 300 H -0.44 0.62 0.29 -0.55 8.28 8.20 1ohfB1 THR 300 HA 0.02 0.23 0.94 -0.75 4.39 4.83 1ohfB1 THR 300 HB -0.03 0.03 -0.15 -0.04 4.32 4.13 1ohfB1 THR 300 HG23 -0.07 -0.02 -0.07 -0.04 1.22 1.02 1ohfB1 TRP 301 H 0.45 0.58 0.09 -0.55 7.97 8.55 1ohfB1 TRP 301 HA 0.05 0.18 0.91 -0.75 4.62 5.01 1ohfB1 TRP 301 HB2 0.07 -0.08 -0.03 -0.04 3.23 3.15 1ohfB1 TRP 301 HB3 0.02 -0.03 0.13 -0.04 3.23 3.30 1ohfB1 TRP 301 HD1 0.13 0.23 -0.43 -0.04 7.22 7.11 1ohfB1 TRP 301 HE1 -0.39 0.17 -0.06 -0.04 10.20 9.88 1ohfB1 TRP 301 HE3 -1.10 -0.00 -0.13 -0.04 7.59 6.31 1ohfB1 TRP 301 HZ2 -0.82 -0.05 -0.14 -0.04 7.44 6.38 1ohfB1 TRP 301 HZ3 -0.04 -0.00 -0.17 -0.04 7.13 6.87 1ohfB1 TRP 301 HH2 0.05 -0.05 -0.16 -0.04 7.19 6.99 1ohfB1 ALA 302 H 0.34 0.57 0.11 -0.55 8.40 8.87 1ohfB1 ALA 302 HA 0.19 -0.06 0.30 -0.75 4.34 4.02 1ohfB1 ALA 302 HB3 0.20 -0.01 0.08 -0.04 1.41 1.64 1ohfB1 SER 303 H 0.17 0.09 0.13 -0.55 8.46 8.31 1ohfB1 SER 303 HA 0.15 0.03 0.33 -0.75 4.49 4.25 1ohfB1 SER 303 HB2 0.21 0.24 -0.11 -0.04 3.95 4.24 1ohfB1 SER 303 HB3 0.32 -0.03 0.10 -0.04 3.93 4.28 1ohfB1 MET 304 H 0.04 0.42 -0.54 -0.55 8.47 7.84 1ohfB1 MET 304 HA -0.32 0.11 0.57 -0.75 4.52 4.12 1ohfB1 MET 304 HB2 -0.29 0.06 0.03 -0.04 2.15 1.91 1ohfB1 MET 304 HB3 -0.57 0.01 -0.08 -0.04 2.03 1.35 1ohfB1 MET 304 HG2 -1.07 0.16 -0.21 -0.04 2.63 1.47 1ohfB1 MET 304 HG3 -3.21 -0.09 -0.13 -0.04 2.56 -0.91 1ohfB1 MET 304 HE3 -1.02 -0.02 -0.10 -0.04 2.10 0.92 1ohfB1 PRO 305 HA 0.03 0.14 0.36 -0.51 4.44 4.46 1ohfB1 PRO 305 HB2 0.01 0.06 -0.02 -0.04 2.28 2.28 1ohfB1 PRO 305 HB3 -0.00 0.03 0.09 -0.04 2.02 2.10 1ohfB1 PRO 305 HG2 -0.16 -0.01 0.06 -0.04 2.03 1.88 1ohfB1 PRO 305 HG3 -0.45 0.01 0.05 -0.04 2.03 1.60 1ohfB1 PRO 305 HD2 -0.70 0.02 0.17 -0.04 3.68 3.13 1ohfB1 PRO 305 HD3 -0.28 0.20 0.18 -0.04 3.65 3.71 1ohfB1 PRO 306 HA 0.24 -0.05 0.28 -0.51 4.44 4.39 1ohfB1 PRO 306 HB2 0.00 0.06 -0.08 -0.04 2.28 2.23 1ohfB1 PRO 306 HB3 -0.01 0.07 -0.32 -0.04 2.02 1.72 1ohfB1 PRO 306 HG2 0.03 -0.00 -0.00 -0.04 2.03 2.02 1ohfB1 PRO 306 HG3 -0.01 0.15 -0.35 -0.04 2.03 1.78 1ohfB1 PRO 306 HD2 0.03 0.08 0.05 -0.04 3.68 3.80 1ohfB1 PRO 306 HD3 0.02 0.12 -0.26 -0.04 3.65 3.49 1ohfB1 GLY 307 H 0.46 0.21 0.22 -0.55 8.43 8.78 1ohfB1 GLY 307 HA2 0.29 0.04 0.33 -0.51 4.01 4.16 1ohfB1 GLY 307 HA3 0.39 0.08 0.49 -0.51 4.01 4.47 1ohfB1 GLY 308 H 0.35 0.07 0.18 -0.55 8.43 8.48 1ohfB1 GLY 308 HA2 0.32 0.03 0.55 -0.51 4.01 4.40 1ohfB1 GLY 308 HA3 0.49 0.17 0.83 -0.51 4.01 4.99 1ohfB1 SER 309 H 0.04 0.70 0.44 -0.55 8.46 9.09 1ohfB1 SER 309 HA 0.28 0.19 0.92 -0.75 4.49 5.12 1ohfB1 SER 309 HB2 0.07 -0.04 0.09 -0.04 3.95 4.03 1ohfB1 SER 309 HB3 0.09 0.01 0.02 -0.04 3.93 4.01 1ohfB1 ALA 310 H 0.18 0.30 0.23 -0.55 8.40 8.56 1ohfB1 ALA 310 HA -0.01 0.36 0.91 -0.75 4.34 4.84 1ohfB1 ALA 310 HB3 0.11 -0.00 -0.07 -0.04 1.41 1.40 1ohfB1 PRO 311 HA 0.08 0.01 0.46 -0.51 4.44 4.48 1ohfB1 PRO 311 HB2 0.10 0.02 0.08 -0.04 2.28 2.44 1ohfB1 PRO 311 HB3 0.07 0.02 0.19 -0.04 2.02 2.26 1ohfB1 PRO 311 HG2 0.08 -0.08 0.23 -0.04 2.03 2.22 1ohfB1 PRO 311 HG3 0.06 0.08 0.16 -0.04 2.03 2.29 1ohfB1 PRO 311 HD2 0.18 0.00 0.22 -0.04 3.68 4.04 1ohfB1 PRO 311 HD3 0.05 0.55 0.41 -0.04 3.65 4.62 1ohfB1 SER 312 H 0.07 0.04 0.21 -0.55 8.46 8.23 1ohfB1 SER 312 HA 0.09 0.25 0.78 -0.75 4.49 4.86 1ohfB1 SER 312 HB2 0.07 0.02 0.12 -0.04 3.95 4.12 1ohfB1 SER 312 HB3 0.05 -0.03 0.08 -0.04 3.93 3.99 1ohfB1 GLY 313 H 0.05 0.19 0.16 -0.55 8.43 8.29 1ohfB1 GLY 313 HA2 0.03 0.00 0.28 -0.51 4.01 3.81 1ohfB1 GLY 313 HA3 0.03 0.18 0.96 -0.51 4.01 4.67 1ohfB1 ASP 314 H 0.01 0.23 0.02 -0.55 8.40 8.12 1ohfB1 ASP 314 HA -0.01 -0.22 -0.34 -0.75 4.63 3.30 1ohfB1 ASP 314 HB2 0.02 -0.09 0.17 -0.04 2.71 2.77 1ohfB1 ASP 314 HB3 0.02 0.31 -0.13 -0.04 2.70 2.86 1ohfB1 PRO 315 HA -0.02 0.03 0.37 -0.51 4.44 4.31 1ohfB1 PRO 315 HB2 -0.28 0.05 -0.02 -0.04 2.28 1.99 1ohfB1 PRO 315 HB3 -0.02 -0.16 0.06 -0.04 2.02 1.86 1ohfB1 PRO 315 HG2 -0.02 0.67 0.08 -0.04 2.03 2.71 1ohfB1 PRO 315 HG3 0.04 -0.16 0.14 -0.04 2.03 2.00 1ohfB1 PRO 315 HD2 -0.05 0.10 0.19 -0.04 3.68 3.87 1ohfB1 PRO 315 HD3 0.01 0.12 0.39 -0.04 3.65 4.13 1ohfB1 ALA 316 H -0.03 0.19 0.12 -0.55 8.40 8.13 1ohfB1 ALA 316 HA -0.03 0.14 0.79 -0.75 4.34 4.48 1ohfB1 ALA 316 HB3 0.07 0.04 -0.29 -0.04 1.41 1.19 1ohfB1 TRP 317 H 0.23 0.10 -0.01 -0.55 7.97 7.75 1ohfB1 TRP 317 HA 0.24 0.11 0.37 -0.75 4.62 4.58 1ohfB1 TRP 317 HB2 0.14 -0.01 -0.02 -0.04 3.23 3.30 1ohfB1 TRP 317 HB3 0.36 0.01 -0.12 -0.04 3.23 3.44 1ohfB1 TRP 317 HD1 -0.00 -0.06 -0.25 -0.04 7.22 6.87 1ohfB1 TRP 317 HE1 -0.03 0.29 -0.11 -0.04 10.20 10.31 1ohfB1 TRP 317 HE3 0.26 0.00 -0.28 -0.04 7.59 7.53 1ohfB1 TRP 317 HZ2 0.02 -0.06 -0.09 -0.04 7.44 7.27 1ohfB1 TRP 317 HZ3 0.22 0.06 -0.21 -0.04 7.13 7.16 1ohfB1 TRP 317 HH2 0.18 0.01 -0.19 -0.04 7.19 7.15 1ohfB1 ILE 318 H 0.49 0.58 0.42 -0.55 8.25 9.19 1ohfB1 ILE 318 HA 0.19 0.23 1.05 -0.75 4.18 4.90 1ohfB1 ILE 318 HB 0.05 -0.06 0.11 -0.04 1.89 1.94 1ohfB1 ILE 318 HG12 0.12 0.18 -0.04 -0.04 1.49 1.71 1ohfB1 ILE 318 HG13 0.04 -0.11 -0.01 -0.04 1.21 1.09 1ohfB1 ILE 318 HG23 -0.07 0.06 -0.06 -0.04 0.93 0.82 1ohfB1 ILE 318 HD13 0.11 0.07 -0.14 -0.04 0.88 0.89 1ohfB1 PRO 319 HA -1.91 0.06 0.56 -0.51 4.44 2.64 1ohfB1 PRO 319 HB2 -0.65 0.04 0.07 -0.04 2.28 1.69 1ohfB1 PRO 319 HB3 -1.48 0.05 0.10 -0.04 2.02 0.65 1ohfB1 PRO 319 HG2 -0.33 0.01 0.16 -0.04 2.03 1.83 1ohfB1 PRO 319 HG3 -0.32 0.04 0.10 -0.04 2.03 1.81 1ohfB1 PRO 319 HD2 -0.16 0.08 0.27 -0.04 3.68 3.84 1ohfB1 PRO 319 HD3 -0.44 0.15 0.16 -0.04 3.65 3.47 1ohfB1 ASP 320 H -0.57 0.96 0.57 -0.55 8.40 8.82 1ohfB1 ASP 320 HA -0.20 0.15 0.93 -0.75 4.63 4.75 1ohfB1 ASP 320 HB2 -0.12 0.01 -0.11 -0.04 2.71 2.45 1ohfB1 ASP 320 HB3 -0.15 0.03 -0.12 -0.04 2.70 2.43 1ohfB1 SER 321 H -0.30 0.20 0.05 -0.55 8.46 7.87 1ohfB1 SER 321 HA -0.12 0.05 0.51 -0.75 4.49 4.17 1ohfB1 SER 321 HB2 -0.11 0.17 -0.01 -0.04 3.95 3.96 1ohfB1 SER 321 HB3 -0.14 0.25 0.04 -0.04 3.93 4.04 1ohfB1 THR 322 H -0.09 0.18 0.20 -0.55 8.28 8.02 1ohfB1 THR 322 HA -0.08 0.18 0.78 -0.75 4.39 4.52 1ohfB1 THR 322 HB -0.05 0.00 0.13 -0.04 4.32 4.36 1ohfB1 THR 322 HG23 -0.07 0.00 -0.02 -0.04 1.22 1.09 1ohfB1 THR 323 H -0.08 -0.03 0.03 -0.55 8.28 7.64 1ohfB1 THR 323 HA -0.08 0.27 0.97 -0.75 4.39 4.79 1ohfB1 THR 323 HB -0.21 0.01 0.10 -0.04 4.32 4.18 1ohfB1 THR 323 HG23 -0.08 -0.03 -0.06 -0.04 1.22 1.01 1ohfB1 GLN 324 H -0.06 0.13 -0.13 -0.55 8.47 7.86 1ohfB1 GLN 324 HA 0.02 0.23 0.33 -0.75 4.36 4.18 1ohfB1 GLN 324 HB2 0.04 0.02 0.07 -0.04 2.15 2.24 1ohfB1 GLN 324 HB3 -0.09 0.12 -0.30 -0.04 2.02 1.70 1ohfB1 GLN 324 HG2 -0.04 -0.13 -0.24 -0.04 2.40 1.95 1ohfB1 GLN 324 HG3 0.04 0.15 -0.57 -0.04 2.39 1.96 1ohfB1 GLN 324 HE21 0.07 0.07 -0.09 -0.04 6.97 6.97 1ohfB1 GLN 324 HE22 0.01 -0.03 -0.12 -0.04 7.69 7.50 1ohfB1 PHE 325 H 0.19 0.73 0.03 -0.55 8.34 8.74 1ohfB1 PHE 325 HA 0.07 -0.07 0.40 -0.75 4.62 4.27 1ohfB1 PHE 325 HB2 -0.05 0.17 -0.18 -0.04 3.15 3.05 1ohfB1 PHE 325 HB3 0.10 0.02 0.12 -0.04 3.06 3.26 1ohfB1 PHE 325 HD2 -0.04 -0.09 -0.13 -0.04 7.28 6.98 1ohfB1 PHE 325 HE2 -0.34 0.00 -0.17 -0.04 7.38 6.83 1ohfB1 PHE 325 HZ -0.82 -0.04 -0.16 -0.04 7.32 6.26 1ohfB1 GLN 326 H -0.43 0.15 0.21 -0.55 8.47 7.85 1ohfB1 GLN 326 HA -0.13 0.29 0.74 -0.75 4.36 4.49 1ohfB1 GLN 326 HB2 -0.06 0.04 -0.41 -0.04 2.15 1.69 1ohfB1 GLN 326 HB3 -0.16 -0.08 -0.11 -0.04 2.02 1.63 1ohfB1 GLN 326 HG2 -0.06 0.01 -0.19 -0.04 2.40 2.11 1ohfB1 GLN 326 HG3 -0.04 0.01 -0.01 -0.04 2.39 2.31 1ohfB1 GLN 326 HE21 -0.05 -0.08 -0.04 -0.04 6.97 6.76 1ohfB1 GLN 326 HE22 -0.09 0.11 -0.12 -0.04 7.69 7.55 1ohfB1 TRP 327 H 0.03 0.47 0.30 -0.55 7.97 8.22 1ohfB1 TRP 327 HA -0.08 0.28 1.09 -0.75 4.62 5.15 1ohfB1 TRP 327 HB2 -0.23 -0.05 0.01 -0.04 3.23 2.92 1ohfB1 TRP 327 HB3 0.13 -0.02 -0.06 -0.04 3.23 3.23 1ohfB1 TRP 327 HD1 -1.58 -0.09 -0.24 -0.04 7.22 5.27 1ohfB1 TRP 327 HE1 -0.54 0.23 0.04 -0.04 10.20 9.89 1ohfB1 TRP 327 HE3 0.18 -0.08 -0.54 -0.04 7.59 7.10 1ohfB1 TRP 327 HZ2 0.07 0.15 -0.40 -0.04 7.44 7.21 1ohfB1 TRP 327 HZ3 0.12 0.13 -0.21 -0.04 7.13 7.13 1ohfB1 TRP 327 HH2 0.07 0.04 -0.16 -0.04 7.19 7.09 1ohfB1 ARG 328 H 0.33 0.54 0.40 -0.55 8.46 9.17 1ohfB1 ARG 328 HA 0.37 0.30 0.96 -0.75 4.34 5.21 1ohfB1 ARG 328 HB2 0.03 0.05 0.11 -0.04 1.90 2.04 1ohfB1 ARG 328 HB3 0.06 -0.01 -0.18 -0.04 1.80 1.63 1ohfB1 ARG 328 HG2 0.01 0.08 -0.06 -0.04 1.67 1.65 1ohfB1 ARG 328 HG3 0.03 -0.06 -0.39 -0.04 1.67 1.21 1ohfB1 ARG 328 HD2 -0.04 -0.01 -0.11 -0.04 3.22 3.01 1ohfB1 ARG 328 HD3 -0.04 -0.02 -0.15 -0.04 3.22 2.97 1ohfB1 HIS 329 H -0.14 0.53 0.33 -0.55 8.41 8.59 1ohfB1 HIS 329 HA -0.10 0.18 0.60 -0.75 4.63 4.56 1ohfB1 HIS 329 HB2 -0.40 -0.07 -0.12 -0.04 3.26 2.63 1ohfB1 HIS 329 HB3 -0.74 0.03 -0.35 -0.04 3.20 2.11 1ohfB1 HIS 329 HD2 -1.07 0.04 -0.09 -0.04 6.97 5.81 1ohfB1 HIS 329 HE1 -0.17 0.04 -0.66 -0.04 7.75 6.91 1ohfB1 GLY 330 H -0.08 0.16 0.10 -0.55 8.43 8.07 1ohfB1 GLY 330 HA2 -0.32 0.22 0.87 -0.51 4.01 4.27 1ohfB1 GLY 330 HA3 -0.17 0.05 0.31 -0.51 4.01 3.69 1ohfB1 GLY 331 H 0.23 0.06 -0.19 -0.55 8.43 7.99 1ohfB1 GLY 331 HA2 0.02 0.03 0.42 -0.51 4.01 3.96 1ohfB1 GLY 331 HA3 0.09 0.18 0.30 -0.51 4.01 4.06 1ohfB1 PHE 332 H 0.30 0.17 0.20 -0.55 8.34 8.46 1ohfB1 PHE 332 HA 0.00 0.01 0.48 -0.75 4.62 4.36 1ohfB1 PHE 332 HB2 0.00 0.02 0.11 -0.04 3.15 3.24 1ohfB1 PHE 332 HB3 0.01 -0.03 0.14 -0.04 3.06 3.13 1ohfB1 PHE 332 HD2 -0.00 -0.04 0.11 -0.04 7.28 7.31 1ohfB1 PHE 332 HE2 -0.00 0.01 0.04 -0.04 7.38 7.39 1ohfB1 PHE 332 HZ -0.01 0.02 0.03 -0.04 7.32 7.33 1ohfB1 ASP 333 H 0.13 0.09 -0.38 -0.55 8.40 7.70 1ohfB1 ASP 333 HA 0.08 0.10 0.69 -0.75 4.63 4.75 1ohfB1 ASP 333 HB2 0.08 -0.06 -0.13 -0.04 2.71 2.56 1ohfB1 ASP 333 HB3 0.04 0.08 -0.06 -0.04 2.70 2.72 1ohfB1 ALA 334 H 0.04 0.11 0.00 -0.55 8.40 8.00 1ohfB1 ALA 334 HA -0.24 0.06 0.21 -0.75 4.34 3.62 1ohfB1 ALA 334 HB3 0.02 0.08 -0.07 -0.04 1.41 1.39 1ohfB1 PRO 335 HA -0.18 0.06 0.51 -0.51 4.44 4.32 1ohfB1 PRO 335 HB2 -0.35 0.07 -0.09 -0.04 2.28 1.87 1ohfB1 PRO 335 HB3 -0.35 0.32 -0.07 -0.04 2.02 1.88 1ohfB1 PRO 335 HG2 -2.07 0.01 -0.18 -0.04 2.03 -0.26 1ohfB1 PRO 335 HG3 -0.98 -0.12 -0.19 -0.04 2.03 0.70 1ohfB1 PRO 335 HD2 -0.75 0.11 0.10 -0.04 3.68 3.10 1ohfB1 PRO 335 HD3 -1.61 0.10 0.05 -0.04 3.65 2.15 1ohfB1 THR 336 H -0.02 0.09 0.19 -0.55 8.28 7.99 1ohfB1 THR 336 HA 0.03 0.13 0.54 -0.75 4.39 4.34 1ohfB1 THR 336 HB 0.03 -0.01 0.06 -0.04 4.32 4.35 1ohfB1 THR 336 HG23 0.01 0.00 0.06 -0.04 1.22 1.25 1ohfB1 GLY 337 H 0.07 -0.03 -0.03 -0.55 8.43 7.90 1ohfB1 GLY 337 HA2 0.10 0.04 0.39 -0.51 4.01 4.02 1ohfB1 GLY 337 HA3 0.17 0.00 0.32 -0.51 4.01 3.99 1ohfB1 VAL 338 H 0.09 0.18 0.27 -0.55 8.24 8.22 1ohfB1 VAL 338 HA 0.01 0.24 0.91 -0.75 4.13 4.54 1ohfB1 VAL 338 HB -0.01 -0.09 0.00 -0.04 2.12 1.98 1ohfB1 VAL 338 HG13 -0.11 0.03 -0.25 -0.04 0.97 0.60 1ohfB1 VAL 338 HG23 0.04 0.03 -0.17 -0.04 0.95 0.80 1ohfB1 ILE 339 H -0.40 0.58 0.35 -0.55 8.25 8.23 1ohfB1 ILE 339 HA -0.37 0.34 0.98 -0.75 4.18 4.38 1ohfB1 ILE 339 HB -0.37 -0.09 0.16 -0.04 1.89 1.55 1ohfB1 ILE 339 HG12 -0.87 0.02 -0.15 -0.04 1.49 0.45 1ohfB1 ILE 339 HG13 -1.48 -0.00 -0.03 -0.04 1.21 -0.35 1ohfB1 ILE 339 HG23 -1.09 0.00 -0.21 -0.04 0.93 -0.41 1ohfB1 ILE 339 HD13 -1.12 -0.01 -0.13 -0.04 0.88 -0.42 1ohfB1 THR 340 H -0.12 0.80 0.48 -0.55 8.28 8.89 1ohfB1 THR 340 HA -0.07 0.27 1.02 -0.75 4.39 4.86 1ohfB1 THR 340 HB -0.02 -0.03 0.01 -0.04 4.32 4.24 1ohfB1 THR 340 HG23 -0.05 0.00 -0.09 -0.04 1.22 1.04 1ohfB1 TYR 341 H 0.07 0.89 0.38 -0.55 8.29 9.08 1ohfB1 TYR 341 HA 0.09 0.02 0.81 -0.75 4.56 4.73 1ohfB1 TYR 341 HB2 0.28 0.02 -0.28 -0.04 3.06 3.04 1ohfB1 TYR 341 HB3 0.19 -0.00 -0.03 -0.04 2.98 3.09 1ohfB1 TYR 341 HD2 0.29 -0.07 -0.38 -0.04 7.15 6.95 1ohfB1 TYR 341 HE2 0.06 0.00 -0.21 -0.04 6.85 6.66 1ohfB1 THR 342 H -0.24 0.14 0.12 -0.55 8.28 7.75 1ohfB1 THR 342 HA -0.11 0.30 1.09 -0.75 4.39 4.91 1ohfB1 THR 342 HB -0.10 0.08 -0.07 -0.04 4.32 4.19 1ohfB1 THR 342 HG23 -0.05 -0.02 -0.10 -0.04 1.22 1.01 1ohfB1 ILE 343 H -0.08 0.54 0.15 -0.55 8.25 8.30 1ohfB1 ILE 343 HA -0.20 0.09 0.33 -0.75 4.18 3.65 1ohfB1 ILE 343 HB -0.00 -0.01 0.10 -0.04 1.89 1.94 1ohfB1 ILE 343 HG12 0.04 0.09 -0.02 -0.04 1.49 1.56 1ohfB1 ILE 343 HG13 0.12 -0.13 -0.14 -0.04 1.21 1.02 1ohfB1 ILE 343 HG23 0.06 0.05 -0.21 -0.04 0.93 0.78 1ohfB1 ILE 343 HD13 0.29 -0.00 -0.15 -0.04 0.88 0.97 1ohfB1 PRO 344 HA -0.09 0.01 0.47 -0.51 4.44 4.32 1ohfB1 PRO 344 HB2 -0.13 0.06 -0.02 -0.04 2.28 2.15 1ohfB1 PRO 344 HB3 -0.07 -0.00 0.14 -0.04 2.02 2.04 1ohfB1 PRO 344 HG2 -0.27 0.08 0.05 -0.04 2.03 1.85 1ohfB1 PRO 344 HG3 -0.26 0.08 0.09 -0.04 2.03 1.89 1ohfB1 PRO 344 HD2 -0.48 0.05 0.14 -0.04 3.68 3.34 1ohfB1 PRO 344 HD3 -0.53 0.18 0.20 -0.04 3.65 3.46 1ohfB1 ARG 345 H 0.02 0.11 0.19 -0.55 8.46 8.22 1ohfB1 ARG 345 HA 0.04 -0.02 0.56 -0.75 4.34 4.17 1ohfB1 ARG 345 HB2 0.02 0.03 0.17 -0.04 1.90 2.08 1ohfB1 ARG 345 HB3 0.01 0.01 0.05 -0.04 1.80 1.84 1ohfB1 ARG 345 HG2 0.00 -0.00 0.06 -0.04 1.67 1.69 1ohfB1 ARG 345 HG3 -0.00 -0.00 0.10 -0.04 1.67 1.72 1ohfB1 ARG 345 HD2 -0.00 0.01 0.05 -0.04 3.22 3.24 1ohfB1 ARG 345 HD3 0.00 0.01 0.04 -0.04 3.22 3.23 1ohfB1 GLY 346 H 0.03 0.08 0.21 -0.55 8.43 8.19 1ohfB1 GLY 346 HA2 -0.07 -0.05 0.35 -0.51 4.01 3.73 1ohfB1 GLY 346 HA3 -0.08 0.24 0.74 -0.51 4.01 4.40 1ohfB1 TYR 347 H 0.14 0.20 -0.07 -0.55 8.29 8.01 1ohfB1 TYR 347 HA -0.06 0.16 0.96 -0.75 4.56 4.87 1ohfB1 TYR 347 HB2 -0.07 0.18 0.00 -0.04 3.06 3.13 1ohfB1 TYR 347 HB3 -0.10 -0.06 -0.07 -0.04 2.98 2.71 1ohfB1 TYR 347 HD2 -0.22 -0.01 -0.40 -0.04 7.15 6.47 1ohfB1 TYR 347 HE2 -0.22 0.04 -0.08 -0.04 6.85 6.55 1ohfB1 THR 348 H -0.01 0.10 0.03 -0.55 8.28 7.85 1ohfB1 THR 348 HA 0.09 0.20 0.94 -0.75 4.39 4.86 1ohfB1 THR 348 HB 0.01 -0.15 0.27 -0.04 4.32 4.40 1ohfB1 THR 348 HG23 0.05 0.03 0.03 -0.04 1.22 1.28 1ohfB1 MET 349 H 0.21 0.42 0.14 -0.55 8.47 8.69 1ohfB1 MET 349 HA 0.25 0.32 0.73 -0.75 4.52 5.07 1ohfB1 MET 349 HB2 0.58 -0.12 0.04 -0.04 2.15 2.62 1ohfB1 MET 349 HB3 0.58 0.03 -0.04 -0.04 2.03 2.56 1ohfB1 MET 349 HG2 0.23 0.10 -0.19 -0.04 2.63 2.74 1ohfB1 MET 349 HG3 0.27 0.03 -0.14 -0.04 2.56 2.68 1ohfB1 MET 349 HE3 0.02 0.01 -0.21 -0.04 2.10 1.88 1ohfB1 GLN 350 H 0.40 0.40 0.38 -0.55 8.47 9.10 1ohfB1 GLN 350 HA 0.42 0.08 0.93 -0.75 4.36 5.04 1ohfB1 GLN 350 HB2 0.27 -0.04 0.03 -0.04 2.15 2.37 1ohfB1 GLN 350 HB3 0.39 0.06 0.01 -0.04 2.02 2.44 1ohfB1 GLN 350 HG2 0.18 -0.04 -0.22 -0.04 2.40 2.27 1ohfB1 GLN 350 HG3 0.12 0.05 -0.24 -0.04 2.39 2.28 1ohfB1 GLN 350 HE21 0.08 0.00 -0.14 -0.04 6.97 6.86 1ohfB1 GLN 350 HE22 0.10 -0.05 -0.19 -0.04 7.69 7.52 1ohfB1 TYR 351 H 0.31 0.40 0.15 -0.55 8.29 8.60 1ohfB1 TYR 351 HA -0.22 0.29 1.05 -0.75 4.56 4.92 1ohfB1 TYR 351 HB2 -0.79 0.02 0.05 -0.04 3.06 2.29 1ohfB1 TYR 351 HB3 -0.42 -0.05 -0.07 -0.04 2.98 2.40 1ohfB1 TYR 351 HD2 0.05 0.06 -0.26 -0.04 7.15 6.96 1ohfB1 TYR 351 HE2 -0.01 0.02 -0.13 -0.04 6.85 6.70 1ohfB1 PHE 352 H -0.21 0.45 0.25 -0.55 8.34 8.28 1ohfB1 PHE 352 HA -1.00 0.15 0.84 -0.75 4.62 3.86 1ohfB1 PHE 352 HB2 -2.63 0.05 -0.15 -0.04 3.15 0.37 1ohfB1 PHE 352 HB3 -0.70 -0.06 0.11 -0.04 3.06 2.37 1ohfB1 PHE 352 HD2 -1.32 -0.03 -0.23 -0.04 7.28 5.65 1ohfB1 PHE 352 HE2 -0.29 0.02 -0.24 -0.04 7.38 6.83 1ohfB1 PHE 352 HZ -0.17 0.07 -0.20 -0.04 7.32 6.98 1ohfB1 ASP 353 H -0.95 0.57 0.05 -0.55 8.40 7.52 1ohfB1 ASP 353 HA -0.21 0.12 0.77 -0.75 4.63 4.56 1ohfB1 ASP 353 HB2 -0.18 0.09 0.04 -0.04 2.71 2.62 1ohfB1 ASP 353 HB3 -0.39 0.12 0.18 -0.04 2.70 2.57 1ohfB1 THR 354 H -0.26 0.28 0.16 -0.55 8.28 7.91 1ohfB1 THR 354 HA -0.32 0.09 0.31 -0.75 4.39 3.72 1ohfB1 THR 354 HB -0.01 0.05 0.00 -0.04 4.32 4.32 1ohfB1 THR 354 HG23 0.08 0.03 0.06 -0.04 1.22 1.35 1ohfB1 THR 355 H -0.13 0.06 -0.10 -0.55 8.28 7.56 1ohfB1 THR 355 HA -0.06 0.12 0.46 -0.75 4.39 4.15 1ohfB1 THR 355 HB -0.04 0.05 0.05 -0.04 4.32 4.33 1ohfB1 THR 355 HG23 -0.04 -0.00 0.07 -0.04 1.22 1.21 1ohfB1 THR 356 H -0.17 0.03 -0.15 -0.55 8.28 7.44 1ohfB1 THR 356 HA -0.08 0.12 0.50 -0.75 4.39 4.18 1ohfB1 THR 356 HB -0.08 0.02 0.09 -0.04 4.32 4.30 1ohfB1 THR 356 HG23 -0.07 -0.03 -0.00 -0.04 1.22 1.08 1ohfB1 ASN 357 H -0.27 0.02 -0.72 -0.55 8.53 7.01 1ohfB1 ASN 357 HA -0.41 -0.03 0.26 -0.75 4.76 3.84 1ohfB1 ASN 357 HB2 -0.04 0.01 -0.30 -0.04 2.88 2.52 1ohfB1 ASN 357 HB3 0.04 -0.05 0.23 -0.04 2.79 2.97 1ohfB1 ASN 357 HD21 0.04 -0.08 0.03 -0.04 7.03 6.98 1ohfB1 ASN 357 HD22 0.00 0.00 -0.01 -0.04 7.74 7.69 1ohfB1 GLU 358 H -0.81 0.27 -0.05 -0.55 8.60 7.47 1ohfB1 GLU 358 HA 0.10 0.01 0.46 -0.75 4.29 4.11 1ohfB1 GLU 358 HB2 0.02 0.01 0.03 -0.04 2.09 2.11 1ohfB1 GLU 358 HB3 0.00 0.19 0.02 -0.04 1.99 2.16 1ohfB1 GLU 358 HG2 -0.12 0.37 -0.43 -0.04 2.34 2.12 1ohfB1 GLU 358 HG3 -0.19 -0.13 -0.14 -0.04 2.34 1.84 1ohfB1 TRP 359 H 0.30 0.11 0.11 -0.55 7.97 7.94 1ohfB1 TRP 359 HA -0.05 0.18 0.57 -0.75 4.62 4.56 1ohfB1 TRP 359 HB2 0.05 -0.03 0.03 -0.04 3.23 3.23 1ohfB1 TRP 359 HB3 0.03 0.04 -0.04 -0.04 3.23 3.22 1ohfB1 TRP 359 HD1 0.12 -0.01 0.01 -0.04 7.22 7.29 1ohfB1 TRP 359 HE1 -0.12 0.02 -0.09 -0.04 10.20 9.96 1ohfB1 TRP 359 HE3 0.07 0.05 -0.58 -0.04 7.59 7.09 1ohfB1 TRP 359 HZ2 -0.21 0.02 -0.15 -0.04 7.44 7.06 1ohfB1 TRP 359 HZ3 0.12 0.05 -0.40 -0.04 7.13 6.85 1ohfB1 TRP 359 HH2 0.05 0.00 -0.37 -0.04 7.19 6.83 1ohfB1 ASN 360 H -0.05 0.58 0.35 -0.55 8.53 8.87 1ohfB1 ASN 360 HA 0.03 0.08 0.65 -0.75 4.76 4.77 1ohfB1 ASN 360 HB2 -0.53 0.00 -0.01 -0.04 2.88 2.31 1ohfB1 ASN 360 HB3 0.00 -0.02 0.11 -0.04 2.79 2.83 1ohfB1 ASN 360 HD21 -0.25 -0.02 -0.06 -0.04 7.03 6.66 1ohfB1 ASN 360 HD22 -0.61 -0.07 -0.08 -0.04 7.74 6.94 1ohfB1 GLY 361 H 0.11 0.09 0.14 -0.55 8.43 8.22 1ohfB1 GLY 361 HA2 0.21 0.13 0.52 -0.51 4.01 4.37 1ohfB1 GLY 361 HA3 0.15 0.01 0.33 -0.51 4.01 3.99 1ohfB1 PHE 362 H 0.36 0.49 0.33 -0.55 8.34 8.97 1ohfB1 PHE 362 HA 0.28 0.18 0.88 -0.75 4.62 5.21 1ohfB1 PHE 362 HB2 0.55 -0.07 -0.21 -0.04 3.15 3.38 1ohfB1 PHE 362 HB3 0.43 -0.02 -0.30 -0.04 3.06 3.13 1ohfB1 PHE 362 HD2 0.24 -0.00 -0.17 -0.04 7.28 7.31 1ohfB1 PHE 362 HE2 0.03 0.00 -0.18 -0.04 7.38 7.19 1ohfB1 PHE 362 HZ -0.22 -0.00 -0.21 -0.04 7.32 6.85 1ohfB1 ALA 363 H 0.33 0.42 0.27 -0.55 8.40 8.87 1ohfB1 ALA 363 HA -0.04 0.05 0.52 -0.75 4.34 4.10 1ohfB1 ALA 363 HB3 -0.04 0.04 -0.07 -0.04 1.41 1.31 1ohfB1 ASN 364 H 0.02 0.15 0.22 -0.55 8.53 8.38 1ohfB1 ASN 364 HA 0.08 0.21 1.09 -0.75 4.76 5.39 1ohfB1 ASN 364 HB2 0.02 0.01 0.07 -0.04 2.88 2.94 1ohfB1 ASN 364 HB3 0.03 0.04 0.18 -0.04 2.79 3.00 1ohfB1 ASN 364 HD21 0.03 0.00 -0.09 -0.04 7.03 6.93 1ohfB1 ASN 364 HD22 0.01 0.02 -0.03 -0.04 7.74 7.70 1ohfB1 PRO 365 HA 0.02 0.30 0.35 -0.51 4.44 4.60 1ohfB1 PRO 365 HB2 0.01 -0.01 0.08 -0.04 2.28 2.32 1ohfB1 PRO 365 HB3 0.02 -0.01 0.03 -0.04 2.02 2.02 1ohfB1 PRO 365 HG2 0.02 -0.05 0.10 -0.04 2.03 2.06 1ohfB1 PRO 365 HG3 0.06 -0.04 0.11 -0.04 2.03 2.12 1ohfB1 PRO 365 HD2 0.02 0.06 0.19 -0.04 3.68 3.92 1ohfB1 PRO 365 HD3 0.05 0.15 0.10 -0.04 3.65 3.92 1ohfB1 ASP 366 H -0.03 0.91 0.27 -0.55 8.40 8.99 1ohfB1 ASP 366 HA -0.05 0.00 0.35 -0.75 4.63 4.18 1ohfB1 ASP 366 HB2 -0.02 0.27 0.11 -0.04 2.71 3.04 1ohfB1 ASP 366 HB3 -0.02 -0.06 0.10 -0.04 2.70 2.68 1ohfB1 ASP 367 H -0.02 0.52 -0.50 -0.55 8.40 7.86 1ohfB1 ASP 367 HA -0.04 0.01 0.48 -0.75 4.63 4.33 1ohfB1 ASP 367 HB2 -0.02 0.16 0.23 -0.04 2.71 3.04 1ohfB1 ASP 367 HB3 -0.07 0.04 0.11 -0.04 2.70 2.74 1ohfB1 VAL 368 H -0.07 0.13 0.26 -0.55 8.24 8.01 1ohfB1 VAL 368 HA -0.05 0.24 1.20 -0.75 4.13 4.77 1ohfB1 VAL 368 HB -0.07 -0.04 0.11 -0.04 2.12 2.09 1ohfB1 VAL 368 HG13 -0.05 0.00 -0.15 -0.04 0.97 0.73 1ohfB1 VAL 368 HG23 -0.05 -0.00 -0.06 -0.04 0.95 0.80 1ohfB1 VAL 369 H -0.03 0.89 0.44 -0.55 8.24 8.99 1ohfB1 VAL 369 HA -0.23 0.43 1.15 -0.75 4.13 4.72 1ohfB1 VAL 369 HB -0.02 -0.00 0.03 -0.04 2.12 2.09 1ohfB1 VAL 369 HG13 -0.52 0.00 -0.15 -0.04 0.97 0.26 1ohfB1 VAL 369 HG23 0.04 -0.02 -0.18 -0.04 0.95 0.75 1ohfB1 THR 370 H -0.45 0.49 0.40 -0.55 8.28 8.17 1ohfB1 THR 370 HA -0.34 0.48 1.21 -0.75 4.39 4.98 1ohfB1 THR 370 HB -0.18 -0.00 -0.06 -0.04 4.32 4.04 1ohfB1 THR 370 HG23 -0.12 -0.02 -0.21 -0.04 1.22 0.83 1ohfB1 PHE 371 H -0.18 0.55 0.38 -0.55 8.34 8.54 1ohfB1 PHE 371 HA -0.20 0.37 1.12 -0.75 4.62 5.16 1ohfB1 PHE 371 HB2 -0.49 -0.07 0.09 -0.04 3.15 2.64 1ohfB1 PHE 371 HB3 -0.25 -0.01 -0.03 -0.04 3.06 2.73 1ohfB1 PHE 371 HD2 -0.37 0.03 -0.13 -0.04 7.28 6.77 1ohfB1 PHE 371 HE2 -0.80 0.00 -0.20 -0.04 7.38 6.34 1ohfB1 PHE 371 HZ -0.80 0.01 -0.19 -0.04 7.32 6.30 1ohfB1 GLY 372 H 0.01 0.45 0.37 -0.55 8.43 8.72 1ohfB1 GLY 372 HA2 0.14 0.17 0.89 -0.51 4.01 4.70 1ohfB1 GLY 372 HA3 0.07 0.07 0.33 -0.51 4.01 3.97 1ohfB1 GLN 373 H 0.38 0.32 0.20 -0.55 8.47 8.82 1ohfB1 GLN 373 HA 0.21 0.33 1.12 -0.75 4.36 5.28 1ohfB1 GLN 373 HB2 0.60 -0.06 -0.10 -0.04 2.15 2.55 1ohfB1 GLN 373 HB3 0.21 -0.01 0.03 -0.04 2.02 2.21 1ohfB1 GLN 373 HG2 0.15 0.01 -0.19 -0.04 2.40 2.34 1ohfB1 GLN 373 HG3 0.25 -0.05 -0.17 -0.04 2.39 2.38 1ohfB1 GLN 373 HE21 0.17 0.12 -0.02 -0.04 6.97 7.20 1ohfB1 GLN 373 HE22 0.12 0.25 -0.09 -0.04 7.69 7.94 1ohfB1 THR 374 H 0.12 0.32 0.25 -0.55 8.28 8.42 1ohfB1 THR 374 HA 0.07 0.15 0.94 -0.75 4.39 4.79 1ohfB1 THR 374 HB 0.06 -0.01 0.12 -0.04 4.32 4.45 1ohfB1 THR 374 HG23 0.04 -0.01 -0.08 -0.04 1.22 1.12 1ohfB1 GLY 375 H 0.05 0.09 0.15 -0.55 8.43 8.17 1ohfB1 GLY 375 HA2 0.05 -0.05 0.36 -0.51 4.01 3.86 1ohfB1 GLY 375 HA3 0.05 0.28 0.59 -0.51 4.01 4.43 1ohfB1 GLY 376 H 0.05 0.21 -0.19 -0.55 8.43 7.96 1ohfB1 GLY 376 HA2 0.06 0.42 0.06 -0.51 4.01 4.05 1ohfB1 GLY 376 HA3 0.08 0.11 0.66 -0.51 4.01 4.35 1ohfB1 ALA 377 H 0.06 -0.04 -0.33 -0.55 8.40 7.54 1ohfB1 ALA 377 HA 0.08 0.16 0.55 -0.75 4.34 4.38 1ohfB1 ALA 377 HB3 0.07 -0.05 0.10 -0.04 1.41 1.49 1ohfB1 ALA 378 H 0.09 0.09 0.22 -0.55 8.40 8.24 1ohfB1 ALA 378 HA 0.06 -0.02 0.37 -0.75 4.34 3.99 1ohfB1 ALA 378 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 1ohfB1 GLY 379 H 0.05 0.32 -0.03 -0.55 8.43 8.22 1ohfB1 GLY 379 HA2 0.03 0.07 0.40 -0.51 4.01 4.00 1ohfB1 GLY 379 HA3 0.03 -0.05 0.34 -0.51 4.01 3.83 1ohfB1 THR 380 H 0.04 0.32 -0.91 -0.55 8.28 7.19 1ohfB1 THR 380 HA 0.03 -0.04 0.40 -0.75 4.39 4.03 1ohfB1 THR 380 HB 0.04 -0.05 0.07 -0.04 4.32 4.34 1ohfB1 THR 380 HG23 0.03 0.03 0.06 -0.04 1.22 1.30 1ohfB1 ASN 381 H 0.04 0.01 0.17 -0.55 8.53 8.20 1ohfB1 ASN 381 HA 0.06 0.17 0.47 -0.75 4.76 4.70 1ohfB1 ASN 381 HB2 0.04 -0.09 0.09 -0.04 2.88 2.88 1ohfB1 ASN 381 HB3 0.05 0.09 -0.07 -0.04 2.79 2.81 1ohfB1 ASN 381 HD21 0.04 -0.01 -0.00 -0.04 7.03 7.01 1ohfB1 ASN 381 HD22 0.04 -0.02 -0.03 -0.04 7.74 7.69 1ohfB1 ALA 382 H 0.08 0.54 0.26 -0.55 8.40 8.73 1ohfB1 ALA 382 HA 0.08 0.27 0.72 -0.75 4.34 4.66 1ohfB1 ALA 382 HB3 0.11 -0.00 -0.09 -0.04 1.41 1.39 1ohfB1 THR 383 H 0.10 0.40 0.23 -0.55 8.28 8.46 1ohfB1 THR 383 HA 0.09 0.25 1.09 -0.75 4.39 5.08 1ohfB1 THR 383 HB 0.06 0.02 -0.07 -0.04 4.32 4.29 1ohfB1 THR 383 HG23 0.05 -0.01 -0.19 -0.04 1.22 1.03 1ohfB1 ILE 384 H 0.13 0.43 0.24 -0.55 8.25 8.51 1ohfB1 ILE 384 HA 0.18 0.27 0.83 -0.75 4.18 4.70 1ohfB1 ILE 384 HB 0.20 -0.08 0.07 -0.04 1.89 2.04 1ohfB1 ILE 384 HG12 0.20 -0.01 -0.13 -0.04 1.49 1.51 1ohfB1 ILE 384 HG13 0.25 -0.01 -0.14 -0.04 1.21 1.27 1ohfB1 ILE 384 HG23 0.24 -0.01 -0.18 -0.04 0.93 0.94 1ohfB1 ILE 384 HD13 0.34 0.01 -0.20 -0.04 0.88 0.99 1ohfB1 THR 385 H 0.08 0.70 0.40 -0.55 8.28 8.90 1ohfB1 THR 385 HA -0.00 0.21 1.17 -0.75 4.39 5.01 1ohfB1 THR 385 HB 0.01 -0.01 -0.09 -0.04 4.32 4.18 1ohfB1 THR 385 HG23 0.03 0.00 -0.00 -0.04 1.22 1.21 1ohfB1 ILE 386 H -0.08 0.78 0.32 -0.55 8.25 8.72 1ohfB1 ILE 386 HA -0.35 0.33 1.05 -0.75 4.18 4.46 1ohfB1 ILE 386 HB -0.12 -0.12 0.13 -0.04 1.89 1.74 1ohfB1 ILE 386 HG12 -0.22 0.03 -0.16 -0.04 1.49 1.10 1ohfB1 ILE 386 HG13 -0.16 -0.05 -0.21 -0.04 1.21 0.75 1ohfB1 ILE 386 HG23 -0.42 0.00 -0.16 -0.04 0.93 0.31 1ohfB1 ILE 386 HD13 -0.67 -0.01 -0.15 -0.04 0.88 0.02 1ohfB1 THR 387 H -0.35 0.71 0.38 -0.55 8.28 8.47 1ohfB1 THR 387 HA -0.15 0.16 1.19 -0.75 4.39 4.84 1ohfB1 THR 387 HB -0.18 -0.05 0.15 -0.04 4.32 4.20 1ohfB1 THR 387 HG23 -0.11 0.00 -0.14 -0.04 1.22 0.93 1ohfB1 ALA 388 H -0.20 0.77 0.44 -0.55 8.40 8.87 1ohfB1 ALA 388 HA -0.27 0.28 0.99 -0.75 4.34 4.59 1ohfB1 ALA 388 HB3 -0.70 -0.01 0.06 -0.04 1.41 0.72 1ohfB1 PRO 389 HA -0.09 0.05 0.42 -0.51 4.44 4.30 1ohfB1 PRO 389 HB2 -0.10 -0.06 0.18 -0.04 2.28 2.26 1ohfB1 PRO 389 HB3 -0.07 0.02 0.12 -0.04 2.02 2.05 1ohfB1 PRO 389 HG2 -0.09 -0.06 0.20 -0.04 2.03 2.04 1ohfB1 PRO 389 HG3 -0.09 0.04 0.22 -0.04 2.03 2.17 1ohfB1 PRO 389 HD2 -0.22 0.08 0.25 -0.04 3.68 3.74 1ohfB1 PRO 389 HD3 -0.17 0.56 0.34 -0.04 3.65 4.35 1ohfB1 THR 390 H -0.12 0.10 -0.10 -0.55 8.28 7.61 1ohfB1 THR 390 HA -0.05 0.25 1.01 -0.75 4.39 4.85 1ohfB1 THR 390 HB -0.01 -0.01 0.12 -0.04 4.32 4.38 1ohfB1 THR 390 HG23 -0.03 -0.02 -0.07 -0.04 1.22 1.06 1ohfB1 VAL 391 H -0.15 0.28 -0.10 -0.55 8.24 7.72 1ohfB1 VAL 391 HA -0.05 0.16 0.79 -0.75 4.13 4.27 1ohfB1 VAL 391 HB -0.08 -0.02 -0.03 -0.04 2.12 1.94 1ohfB1 VAL 391 HG13 -0.17 -0.01 -0.11 -0.04 0.97 0.64 1ohfB1 VAL 391 HG23 0.10 0.00 -0.22 -0.04 0.95 0.79 1ohfB1 THR 392 H -0.08 0.23 0.14 -0.55 8.28 8.03 1ohfB1 THR 392 HA -0.09 0.30 1.09 -0.75 4.39 4.94 1ohfB1 THR 392 HB -0.06 -0.06 0.10 -0.04 4.32 4.26 1ohfB1 THR 392 HG23 -0.06 0.01 -0.21 -0.04 1.22 0.91 1ohfB1 LEU 393 H -0.06 0.57 0.31 -0.55 8.37 8.64 1ohfB1 LEU 393 HA -0.10 0.14 0.92 -0.75 4.35 4.56 1ohfB1 LEU 393 HB2 -0.09 -0.01 0.03 -0.04 1.64 1.52 1ohfB1 LEU 393 HB3 -0.14 0.01 0.05 -0.04 1.64 1.52 1ohfB1 LEU 393 HG -0.18 -0.06 -0.25 -0.04 1.64 1.11 1ohfB1 LEU 393 HD13 -0.34 0.00 -0.10 -0.04 0.93 0.45 1ohfB1 LEU 393 HD23 -0.63 0.02 -0.06 -0.04 0.89 0.17 1ohfB1 THR 394 H -0.04 0.21 0.20 -0.55 8.28 8.10 1ohfB1 THR 394 HA 0.00 0.27 1.09 -0.75 4.39 4.99 1ohfB1 THR 394 HB 0.02 0.08 -0.06 -0.04 4.32 4.32 1ohfB1 THR 394 HG23 -0.01 -0.01 -0.23 -0.04 1.22 0.93 1ohfB1 ILE 395 H 0.07 0.74 0.32 -0.55 8.25 8.83 1ohfB1 ILE 395 HA 0.07 0.14 0.90 -0.75 4.18 4.54 1ohfB1 ILE 395 HB 0.16 -0.05 -0.02 -0.04 1.89 1.93 1ohfB1 ILE 395 HG12 0.11 0.04 -0.26 -0.04 1.49 1.34 1ohfB1 ILE 395 HG13 0.09 -0.05 -0.24 -0.04 1.21 0.96 1ohfB1 ILE 395 HG23 0.13 0.04 -0.16 -0.04 0.93 0.90 1ohfB1 ILE 395 HD13 0.36 0.01 -0.19 -0.04 0.88 1.03 1ohfB1 LEU 396 H 0.08 0.18 0.14 -0.55 8.37 8.22 1ohfB1 LEU 396 HA 0.08 0.28 1.04 -0.75 4.35 4.99 1ohfB1 LEU 396 HB2 0.05 -0.05 0.06 -0.04 1.64 1.66 1ohfB1 LEU 396 HB3 0.06 -0.02 0.11 -0.04 1.64 1.75 1ohfB1 LEU 396 HG 0.05 0.00 -0.06 -0.04 1.64 1.59 1ohfB1 LEU 396 HD13 0.04 -0.02 -0.04 -0.04 0.93 0.87 1ohfB1 LEU 396 HD23 0.06 0.09 -0.09 -0.04 0.89 0.90 1ohfB1 ALA 397 H 0.10 0.63 0.20 -0.55 8.40 8.77 1ohfB1 ALA 397 HA 0.11 0.12 1.00 -0.75 4.34 4.82 1ohfB1 ALA 397 HB3 0.12 0.01 -0.09 -0.04 1.41 1.41 1ohfB1 THR 398 H 0.09 0.11 0.11 -0.55 8.28 8.05 1ohfB1 THR 398 HA 0.07 0.08 0.66 -0.75 4.39 4.45 1ohfB1 THR 398 HB 0.06 -0.03 0.15 -0.04 4.32 4.46 1ohfB1 THR 398 HG23 0.06 -0.02 -0.01 -0.04 1.22 1.21 1ohfB1 THR 399 H 0.05 0.05 0.13 -0.55 8.28 7.96 1ohfB1 THR 399 HA 0.05 0.21 0.43 -0.75 4.39 4.33 1ohfB1 THR 399 HB 0.01 -0.01 -0.01 -0.04 4.32 4.27 1ohfB1 THR 399 HG23 0.03 0.03 0.21 -0.04 1.22 1.45 1ohfB1 THR 400 H 0.01 0.54 0.14 -0.55 8.28 8.42 1ohfB1 THR 400 HA -0.07 0.27 0.32 -0.75 4.39 4.16 1ohfB1 THR 400 HB -0.79 0.00 0.12 -0.04 4.32 3.61 1ohfB1 THR 400 HG23 -0.11 0.00 0.02 -0.04 1.22 1.09 1ohfB1 SER 401 H 0.23 0.41 0.05 -0.55 8.46 8.60 1ohfB1 SER 401 HA 0.42 0.11 0.88 -0.75 4.49 5.14 1ohfB1 SER 401 HB2 0.22 -0.11 0.03 -0.04 3.95 4.05 1ohfB1 SER 401 HB3 0.17 0.13 -0.12 -0.04 3.93 4.07 1ohfB1 ALA 402 H 0.54 0.17 0.13 -0.55 8.40 8.70 1ohfB1 ALA 402 HA 0.17 0.17 1.00 -0.75 4.34 4.93 1ohfB1 ALA 402 HB3 0.00 0.00 -0.04 -0.04 1.41 1.33 1ohfB1 ALA 403 H 0.27 0.11 -0.00 -0.55 8.40 8.24 1ohfB1 ALA 403 HA 0.05 0.18 0.92 -0.75 4.34 4.73 1ohfB1 ALA 403 HB3 0.14 0.02 0.04 -0.04 1.41 1.56 1ohfB1 ASN 404 H 0.08 0.29 -0.06 -0.55 8.53 8.31 1ohfB1 ASN 404 HA 0.11 0.13 0.80 -0.75 4.76 5.06 1ohfB1 ASN 404 HB2 0.11 0.03 0.21 -0.04 2.88 3.19 1ohfB1 ASN 404 HB3 0.12 -0.03 0.00 -0.04 2.79 2.84 1ohfB1 ASN 404 HD21 0.16 -0.03 -0.16 -0.04 7.03 6.95 1ohfB1 ASN 404 HD22 0.13 0.43 -0.12 -0.04 7.74 8.14 1ohfB1 VAL 405 H 0.11 0.21 0.10 -0.55 8.24 8.11 1ohfB1 VAL 405 HA 0.18 0.40 1.23 -0.75 4.13 5.18 1ohfB1 VAL 405 HB 0.12 0.03 -0.19 -0.04 2.12 2.04 1ohfB1 VAL 405 HG13 0.10 -0.03 -0.13 -0.04 0.97 0.87 1ohfB1 VAL 405 HG23 0.19 -0.02 -0.29 -0.04 0.95 0.79 1ohfB1 ILE 406 H 0.30 0.57 0.37 -0.55 8.25 8.94 1ohfB1 ILE 406 HA 0.08 0.13 0.88 -0.75 4.18 4.51 1ohfB1 ILE 406 HB 0.30 -0.01 0.11 -0.04 1.89 2.25 1ohfB1 ILE 406 HG12 0.03 0.04 -0.02 -0.04 1.49 1.50 1ohfB1 ILE 406 HG13 0.14 -0.03 -0.27 -0.04 1.21 1.01 1ohfB1 ILE 406 HG23 -0.34 0.02 -0.07 -0.04 0.93 0.49 1ohfB1 ILE 406 HD13 -0.02 0.00 -0.18 -0.04 0.88 0.65 1ohfB1 ASN 407 H 0.04 0.16 0.18 -0.55 8.53 8.36 1ohfB1 ASN 407 HA 0.38 0.12 0.88 -0.75 4.76 5.38 1ohfB1 ASN 407 HB2 0.12 0.00 0.03 -0.04 2.88 3.00 1ohfB1 ASN 407 HB3 0.05 -0.05 0.05 -0.04 2.79 2.80 1ohfB1 ASN 407 HD21 0.24 0.05 -0.03 -0.04 7.03 7.25 1ohfB1 ASN 407 HD22 0.11 -0.04 -0.06 -0.04 7.74 7.71 1ohfB1 PHE 408 H 0.71 0.17 0.02 -0.55 8.34 8.69 1ohfB1 PHE 408 HA 0.69 0.30 1.06 -0.75 4.62 5.91 1ohfB1 PHE 408 HB2 0.62 0.23 0.02 -0.04 3.15 3.99 1ohfB1 PHE 408 HB3 0.45 -0.08 0.09 -0.04 3.06 3.47 1ohfB1 PHE 408 HD2 0.21 0.00 -0.17 -0.04 7.28 7.29 1ohfB1 PHE 408 HE2 -1.19 -0.02 -0.12 -0.04 7.38 6.01 1ohfB1 PHE 408 HZ -0.66 -0.03 -0.13 -0.04 7.32 6.46 1ohfB1 ARG 409 H 0.47 0.35 0.31 -0.55 8.46 9.03 1ohfB1 ARG 409 HA 0.26 0.25 0.60 -0.75 4.34 4.69 1ohfB1 ARG 409 HB2 -0.20 0.20 -0.24 -0.04 1.90 1.61 1ohfB1 ARG 409 HB3 -0.42 0.00 -0.32 -0.04 1.80 1.03 1ohfB1 ARG 409 HG2 -0.80 -0.07 -0.15 -0.04 1.67 0.61 1ohfB1 ARG 409 HG3 -0.32 -0.03 -0.36 -0.04 1.67 0.91 1ohfB1 ARG 409 HD2 -0.62 0.14 -0.17 -0.04 3.22 2.53 1ohfB1 ARG 409 HD3 -1.96 -0.02 -0.19 -0.04 3.22 1.01 1ohfB1 ASN 410 H 0.21 0.63 0.13 -0.55 8.53 8.96 1ohfB1 ASN 410 HA 0.07 0.13 0.67 -0.75 4.76 4.88 1ohfB1 ASN 410 HB2 0.04 0.03 -0.04 -0.04 2.88 2.86 1ohfB1 ASN 410 HB3 0.05 0.05 0.12 -0.04 2.79 2.97 1ohfB1 ASN 410 HD21 -0.52 0.35 -0.01 -0.04 7.03 6.81 1ohfB1 ASN 410 HD22 -0.41 -0.01 -0.10 -0.04 7.74 7.18 1ohfB1 LEU 411 H -0.01 0.57 0.30 -0.55 8.37 8.68 1ohfB1 LEU 411 HA -0.09 0.11 0.63 -0.75 4.35 4.24 1ohfB1 LEU 411 HB2 -0.02 -0.01 0.13 -0.04 1.64 1.69 1ohfB1 LEU 411 HB3 -0.05 -0.04 0.08 -0.04 1.64 1.60 1ohfB1 LEU 411 HG -0.02 0.12 -0.03 -0.04 1.64 1.68 1ohfB1 LEU 411 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 1ohfB1 LEU 411 HD23 -0.11 -0.00 -0.09 -0.04 0.89 0.65 1ohfB1 ASP 412 H -0.10 -0.08 -0.05 -0.55 8.40 7.62 1ohfB1 ASP 412 HA -0.11 0.06 0.56 -0.75 4.63 4.39 1ohfB1 ASP 412 HB2 -0.13 -0.31 0.02 -0.04 2.71 2.25 1ohfB1 ASP 412 HB3 -0.24 0.44 -0.00 -0.04 2.70 2.86 1ohfB1 ALA 413 H -0.15 0.05 0.18 -0.55 8.40 7.93 1ohfB1 ALA 413 HA -0.32 0.18 0.71 -0.75 4.34 4.16 1ohfB1 ALA 413 HB3 -0.15 -0.02 0.02 -0.04 1.41 1.22 1ohfB1 GLU 414 H -0.44 0.68 0.42 -0.55 8.60 8.72 1ohfB1 GLU 414 HA -0.16 0.08 0.64 -0.75 4.29 4.09 1ohfB1 GLU 414 HB2 -0.09 0.04 0.09 -0.04 2.09 2.08 1ohfB1 GLU 414 HB3 -0.34 0.11 -0.09 -0.04 1.99 1.62 1ohfB1 GLU 414 HG2 -0.53 -0.04 -0.04 -0.04 2.34 1.69 1ohfB1 GLU 414 HG3 -0.20 0.01 -0.16 -0.04 2.34 1.95 1ohfB1 THR 415 H -0.01 0.23 0.22 -0.55 8.28 8.17 1ohfB1 THR 415 HA 0.07 0.32 1.17 -0.75 4.39 5.20 1ohfB1 THR 415 HB 0.03 0.07 0.09 -0.04 4.32 4.47 1ohfB1 THR 415 HG23 -0.01 -0.04 -0.08 -0.04 1.22 1.05 1ohfB1 THR 416 H 0.12 0.73 0.35 -0.55 8.28 8.93 1ohfB1 THR 416 HA 0.12 0.11 0.88 -0.75 4.39 4.75 1ohfB1 THR 416 HB 0.23 -0.01 -0.19 -0.04 4.32 4.31 1ohfB1 THR 416 HG23 0.15 0.02 -0.16 -0.04 1.22 1.19 1ohfB1 ALA 417 H 0.14 0.13 0.16 -0.55 8.40 8.28 1ohfB1 ALA 417 HA 0.04 0.00 0.55 -0.75 4.34 4.17 1ohfB1 ALA 417 HB3 0.04 0.01 0.11 -0.04 1.41 1.53 1ohfB1 ALA 418 H -0.00 0.03 0.17 -0.55 8.40 8.05 1ohfB1 ALA 418 HA -0.05 0.09 0.42 -0.75 4.34 4.05 1ohfB1 ALA 418 HB3 -0.03 -0.01 0.08 -0.04 1.41 1.41 1ohfB1 SER 419 H -0.14 0.12 0.17 -0.55 8.46 8.07 1ohfB1 SER 419 HA 0.00 0.32 0.81 -0.75 4.49 4.87 1ohfB1 SER 419 HB2 -0.39 0.06 -0.16 -0.04 3.95 3.41 1ohfB1 SER 419 HB3 -0.51 -0.03 0.06 -0.04 3.93 3.42 1ohfB1 ASN 420 H 0.01 0.58 0.40 -0.55 8.53 8.97 1ohfB1 ASN 420 HA -0.06 0.08 1.06 -0.75 4.76 5.08 1ohfB1 ASN 420 HB2 -0.00 0.07 0.01 -0.04 2.88 2.92 1ohfB1 ASN 420 HB3 -0.03 -0.03 0.04 -0.04 2.79 2.73 1ohfB1 ASN 420 HD21 0.04 -0.06 -0.05 -0.04 7.03 6.92 1ohfB1 ASN 420 HD22 0.04 0.14 -0.02 -0.04 7.74 7.86 1ohfB1 ARG 421 H -0.06 0.58 0.24 -0.55 8.46 8.67 1ohfB1 ARG 421 HA -0.11 0.21 0.89 -0.75 4.34 4.58 1ohfB1 ARG 421 HB2 -0.09 0.01 -0.28 -0.04 1.90 1.50 1ohfB1 ARG 421 HB3 -0.08 -0.08 0.04 -0.04 1.80 1.63 1ohfB1 ARG 421 HG2 -0.12 -0.07 -0.21 -0.04 1.67 1.24 1ohfB1 ARG 421 HG3 -0.11 0.06 -0.09 -0.04 1.67 1.48 1ohfB1 ARG 421 HD2 -0.07 0.07 -0.13 -0.04 3.22 3.04 1ohfB1 ARG 421 HD3 -0.05 -0.06 -0.12 -0.04 3.22 2.95 1ohfB1 SER 422 H -0.13 0.73 0.24 -0.55 8.46 8.75 1ohfB1 SER 422 HA -0.07 0.06 0.56 -0.75 4.49 4.28 1ohfB1 SER 422 HB2 -0.14 0.05 0.19 -0.04 3.95 4.01 1ohfB1 SER 422 HB3 -0.09 0.01 -0.04 -0.04 3.93 3.76 1ohfB1 GLU 423 H -0.07 0.67 0.24 -0.55 8.60 8.89 1ohfB1 GLU 423 HA -0.18 0.36 0.72 -0.75 4.29 4.44 1ohfB1 GLU 423 HB2 -0.03 0.01 0.17 -0.04 2.09 2.20 1ohfB1 GLU 423 HB3 -0.03 -0.04 -0.17 -0.04 1.99 1.70 1ohfB1 GLU 423 HG2 -0.09 -0.05 -0.27 -0.04 2.34 1.90 1ohfB1 GLU 423 HG3 -0.07 0.17 -0.09 -0.04 2.34 2.31 1ohfB1 VAL 424 H -0.18 0.64 0.30 -0.55 8.24 8.45 1ohfB1 VAL 424 HA 0.04 0.23 0.82 -0.75 4.13 4.46 1ohfB1 VAL 424 HB 0.24 0.15 -0.17 -0.04 2.12 2.30 1ohfB1 VAL 424 HG13 0.06 -0.03 -0.38 -0.04 0.97 0.58 1ohfB1 VAL 424 HG23 -0.18 -0.00 -0.07 -0.04 0.95 0.66 1ohfB1 PRO 425 HA 0.09 0.06 0.48 -0.51 4.44 4.56 1ohfB1 PRO 425 HB2 0.07 0.06 -0.09 -0.04 2.28 2.28 1ohfB1 PRO 425 HB3 0.05 -0.04 0.02 -0.04 2.02 2.01 1ohfB1 PRO 425 HG2 0.06 0.04 0.03 -0.04 2.03 2.12 1ohfB1 PRO 425 HG3 0.06 -0.01 -0.06 -0.04 2.03 1.98 1ohfB1 PRO 425 HD2 0.12 0.05 0.08 -0.04 3.68 3.89 1ohfB1 PRO 425 HD3 0.07 0.27 0.15 -0.04 3.65 4.09 1ohfB1 LEU 426 H 0.05 0.20 0.24 -0.55 8.37 8.31 1ohfB1 LEU 426 HA 0.18 0.14 0.62 -0.75 4.35 4.53 1ohfB1 LEU 426 HB2 -0.02 -0.09 0.11 -0.04 1.64 1.60 1ohfB1 LEU 426 HB3 -0.05 0.13 -0.04 -0.04 1.64 1.64 1ohfB1 LEU 426 HG -0.04 0.04 -0.07 -0.04 1.64 1.53 1ohfB1 LEU 426 HD13 -0.15 -0.04 -0.12 -0.04 0.93 0.57 1ohfB1 LEU 426 HD23 -0.28 0.01 -0.09 -0.04 0.89 0.49 1ohfB1 PRO 427 HA -0.34 0.11 0.41 -0.51 4.44 4.12 1ohfB1 PRO 427 HB2 -0.30 0.07 -0.07 -0.04 2.28 1.93 1ohfB1 PRO 427 HB3 -0.23 0.05 -0.07 -0.04 2.02 1.73 1ohfB1 PRO 427 HG2 -0.07 0.01 -0.19 -0.04 2.03 1.74 1ohfB1 PRO 427 HG3 -0.18 0.05 -0.12 -0.04 2.03 1.74 1ohfB1 PRO 427 HD2 -0.01 0.00 0.09 -0.04 3.68 3.73 1ohfB1 PRO 427 HD3 -0.13 0.20 0.02 -0.04 3.65 3.70 1ohfB1 PRO 428 HA -0.07 -0.01 0.36 -0.51 4.44 4.21 1ohfB1 PRO 428 HB2 0.02 -0.09 -0.23 -0.04 2.28 1.94 1ohfB1 PRO 428 HB3 -0.08 0.09 -0.13 -0.04 2.02 1.87 1ohfB1 PRO 428 HG2 -0.06 -0.01 -0.08 -0.04 2.03 1.83 1ohfB1 PRO 428 HG3 -0.12 0.14 -0.09 -0.04 2.03 1.92 1ohfB1 PRO 428 HD2 -1.23 0.11 0.06 -0.04 3.68 2.58 1ohfB1 PRO 428 HD3 -0.78 0.16 0.05 -0.04 3.65 3.04 1ohfB1 LEU 429 H -0.03 0.04 0.10 -0.55 8.37 7.93 1ohfB1 LEU 429 HA 0.07 0.27 0.75 -0.75 4.35 4.69 1ohfB1 LEU 429 HB2 -0.06 -0.07 -0.03 -0.04 1.64 1.44 1ohfB1 LEU 429 HB3 -0.05 -0.05 0.04 -0.04 1.64 1.53 1ohfB1 LEU 429 HG -0.04 0.17 -0.16 -0.04 1.64 1.57 1ohfB1 LEU 429 HD13 -0.10 -0.02 -0.09 -0.04 0.93 0.68 1ohfB1 LEU 429 HD23 0.05 0.03 -0.17 -0.04 0.89 0.75 1ohfB1 THR 430 H -0.05 0.06 -0.04 -0.55 8.28 7.70 1ohfB1 THR 430 HA -0.13 0.30 0.97 -0.75 4.39 4.78 1ohfB1 THR 430 HB 0.02 -0.09 0.06 -0.04 4.32 4.27 1ohfB1 THR 430 HG23 -0.03 0.02 -0.16 -0.04 1.22 1.01 1ohfB1 PHE 431 H 0.23 0.21 0.10 -0.55 8.34 8.32 1ohfB1 PHE 431 HA 0.05 0.14 0.37 -0.75 4.62 4.42 1ohfB1 PHE 431 HB2 -0.00 -0.07 0.12 -0.04 3.15 3.16 1ohfB1 PHE 431 HB3 0.00 0.07 -0.07 -0.04 3.06 3.03 1ohfB1 PHE 431 HD2 0.01 -0.04 -0.09 -0.04 7.28 7.12 1ohfB1 PHE 431 HE2 0.18 0.02 -0.19 -0.04 7.38 7.35 1ohfB1 PHE 431 HZ 0.21 0.18 -0.25 -0.04 7.32 7.42 1ohfB1 GLY 432 H 0.13 0.04 -0.17 -0.55 8.43 7.88 1ohfB1 GLY 432 HA2 0.06 0.11 0.28 -0.51 4.01 3.95 1ohfB1 GLY 432 HA3 0.05 0.03 0.21 -0.51 4.01 3.79 1ohfB1 GLN 433 H 0.05 0.07 -0.44 -0.55 8.47 7.60 1ohfB1 GLN 433 HA 0.03 0.20 0.72 -0.75 4.36 4.55 1ohfB1 GLN 433 HB2 0.01 -0.15 0.03 -0.04 2.15 2.00 1ohfB1 GLN 433 HB3 0.00 0.09 -0.01 -0.04 2.02 2.06 1ohfB1 GLN 433 HG2 0.01 -0.09 -0.14 -0.04 2.40 2.14 1ohfB1 GLN 433 HG3 -0.00 -0.03 -0.03 -0.04 2.39 2.28 1ohfB1 GLN 433 HE21 0.01 0.03 -0.04 -0.04 6.97 6.93 1ohfB1 GLN 433 HE22 0.01 -0.06 -0.09 -0.04 7.69 7.50 1ohfB1 THR 434 H 0.07 0.29 -0.15 -0.55 8.28 7.94 1ohfB1 THR 434 HA 0.12 0.10 0.44 -0.75 4.39 4.30 1ohfB1 THR 434 HB 0.05 -0.02 0.09 -0.04 4.32 4.40 1ohfB1 THR 434 HG23 0.06 0.00 -0.27 -0.04 1.22 0.97 1ohfB1 ALA 435 H 0.02 0.40 -0.02 -0.55 8.40 8.25 1ohfB1 ALA 435 HA -0.03 0.08 0.33 -0.75 4.34 3.97 1ohfB1 ALA 435 HB3 -0.02 -0.01 0.02 -0.04 1.41 1.35 1ohfB1 PRO 436 HA 0.00 0.12 0.52 -0.51 4.44 4.57 1ohfB1 PRO 436 HB2 0.01 0.00 -0.01 -0.04 2.28 2.24 1ohfB1 PRO 436 HB3 0.01 -0.04 0.05 -0.04 2.02 2.00 1ohfB1 PRO 436 HG2 0.03 0.07 -0.04 -0.04 2.03 2.04 1ohfB1 PRO 436 HG3 0.02 0.07 0.08 -0.04 2.03 2.16 1ohfB1 PRO 436 HD2 0.03 -0.05 -0.64 -0.04 3.68 2.97 1ohfB1 PRO 436 HD3 0.02 0.06 0.01 -0.04 3.65 3.70 1ohfB1 ASN 437 H 0.05 0.28 -0.37 -0.55 8.53 7.93 1ohfB1 ASN 437 HA 0.03 0.22 0.98 -0.75 4.76 5.24 1ohfB1 ASN 437 HB2 0.10 0.11 0.05 -0.04 2.88 3.11 1ohfB1 ASN 437 HB3 0.07 -0.04 0.16 -0.04 2.79 2.95 1ohfB1 ASN 437 HD21 0.03 -0.10 -0.01 -0.04 7.03 6.90 1ohfB1 ASN 437 HD22 0.04 0.17 0.05 -0.04 7.74 7.97 1ohfB1 ASN 438 H 0.01 0.33 -0.26 -0.55 8.53 8.07 1ohfB1 ASN 438 HA -0.05 0.19 0.87 -0.75 4.76 5.01 1ohfB1 ASN 438 HB2 0.00 0.02 -0.15 -0.04 2.88 2.71 1ohfB1 ASN 438 HB3 -0.04 0.03 0.10 -0.04 2.79 2.84 1ohfB1 ASN 438 HD21 -0.60 0.15 0.11 -0.04 7.03 6.65 1ohfB1 ASN 438 HD22 -1.20 -0.04 -0.07 -0.04 7.74 6.39 1ohfB1 PRO 439 HA -0.05 0.13 0.62 -0.51 4.44 4.64 1ohfB1 PRO 439 HB2 -0.04 0.03 0.08 -0.04 2.28 2.31 1ohfB1 PRO 439 HB3 -0.03 0.01 0.10 -0.04 2.02 2.06 1ohfB1 PRO 439 HG2 -0.05 0.06 0.07 -0.04 2.03 2.06 1ohfB1 PRO 439 HG3 -0.03 0.03 0.07 -0.04 2.03 2.05 1ohfB1 PRO 439 HD2 -0.06 0.14 0.22 -0.04 3.68 3.95 1ohfB1 PRO 439 HD3 -0.03 0.15 -0.02 -0.04 3.65 3.71 1ohfB1 LYS 440 H -0.10 0.09 -0.26 -0.55 8.42 7.59 1ohfB1 LYS 440 HA -0.09 0.22 0.81 -0.75 4.32 4.50 1ohfB1 LYS 440 HB2 -0.13 -0.03 0.16 -0.04 1.87 1.83 1ohfB1 LYS 440 HB3 -0.12 -0.05 0.26 -0.04 1.79 1.84 1ohfB1 LYS 440 HG2 -0.08 -0.11 -0.08 -0.04 1.46 1.15 1ohfB1 LYS 440 HG3 -0.09 0.07 0.04 -0.04 1.46 1.44 1ohfB1 LYS 440 HD2 -0.09 -0.03 0.01 -0.04 1.69 1.53 1ohfB1 LYS 440 HD3 -0.07 -0.01 -0.02 -0.04 1.68 1.54 1ohfB1 LYS 440 HE2 -0.05 -0.12 0.00 -0.04 2.99 2.78 1ohfB1 LYS 440 HE3 -0.06 0.20 -0.02 -0.04 2.99 3.07 1ohfB1 ILE 441 H -0.09 0.21 -0.50 -0.55 8.25 7.31 1ohfB1 ILE 441 HA -0.12 0.22 0.73 -0.75 4.18 4.26 1ohfB1 ILE 441 HB -0.09 0.07 0.09 -0.04 1.89 1.92 1ohfB1 ILE 441 HG12 -0.07 0.07 0.03 -0.04 1.49 1.48 1ohfB1 ILE 441 HG13 -0.04 0.02 -0.05 -0.04 1.21 1.09 1ohfB1 ILE 441 HG23 -0.14 -0.06 -0.10 -0.04 0.93 0.58 1ohfB1 ILE 441 HD13 -0.06 -0.03 -0.05 -0.04 0.88 0.70 1ohfB1 GLU 442 H -0.15 0.32 0.35 -0.55 8.60 8.57 1ohfB1 GLU 442 HA -0.20 0.13 0.70 -0.75 4.29 4.16 1ohfB1 GLU 442 HB2 -0.04 -0.06 -0.03 -0.04 2.09 1.92 1ohfB1 GLU 442 HB3 -0.12 -0.09 -0.04 -0.04 1.99 1.70 1ohfB1 GLU 442 HG2 -0.13 0.28 0.04 -0.04 2.34 2.49 1ohfB1 GLU 442 HG3 -0.15 0.06 -0.15 -0.04 2.34 2.06 1ohfB1 GLN 443 H -0.42 0.23 0.16 -0.55 8.47 7.90 1ohfB1 GLN 443 HA -1.62 0.14 0.68 -0.75 4.36 2.81 1ohfB1 GLN 443 HB2 -0.43 -0.02 0.07 -0.04 2.15 1.73 1ohfB1 GLN 443 HB3 -0.52 0.06 0.15 -0.04 2.02 1.66 1ohfB1 GLN 443 HG2 -0.16 -0.01 -0.11 -0.04 2.40 2.09 1ohfB1 GLN 443 HG3 -0.25 -0.07 -0.25 -0.04 2.39 1.78 1ohfB1 GLN 443 HE21 -0.08 -0.02 0.09 -0.04 6.97 6.91 1ohfB1 GLN 443 HE22 -0.17 0.02 0.10 -0.04 7.69 7.60 1ohfB1 THR 444 H -1.92 0.42 0.34 -0.55 8.28 6.57 1ohfB1 THR 444 HA -0.53 0.10 0.54 -0.75 4.39 3.74 1ohfB1 THR 444 HB -0.18 0.11 0.20 -0.04 4.32 4.41 1ohfB1 THR 444 HG23 -0.09 0.02 0.20 -0.04 1.22 1.31 1ohfB1 LEU 445 H -0.12 0.08 0.26 -0.55 8.37 8.04 1ohfB1 LEU 445 HA 0.02 0.26 0.81 -0.75 4.35 4.69 1ohfB1 LEU 445 HB2 0.07 -0.14 0.17 -0.04 1.64 1.70 1ohfB1 LEU 445 HB3 0.13 0.03 0.26 -0.04 1.64 2.02 1ohfB1 LEU 445 HG 0.20 -0.04 0.14 -0.04 1.64 1.89 1ohfB1 LEU 445 HD13 0.09 0.01 0.07 -0.04 0.93 1.06 1ohfB1 LEU 445 HD23 0.32 0.02 0.06 -0.04 0.89 1.24 1ohfB1 VAL 446 H 0.18 0.55 0.23 -0.55 8.24 8.65 1ohfB1 VAL 446 HA 0.31 0.17 0.61 -0.75 4.13 4.47 1ohfB1 VAL 446 HB 0.17 0.14 -0.06 -0.04 2.12 2.33 1ohfB1 VAL 446 HG13 0.10 -0.01 -0.07 -0.04 0.97 0.96 1ohfB1 VAL 446 HG23 0.39 -0.01 -0.26 -0.04 0.95 1.03 1ohfB1 LYS 447 H 0.11 0.00 -0.10 -0.55 8.42 7.88 1ohfB1 LYS 447 HA 0.07 0.12 0.37 -0.75 4.32 4.13 1ohfB1 LYS 447 HB2 0.07 -0.09 -0.00 -0.04 1.87 1.81 1ohfB1 LYS 447 HB3 0.06 0.02 0.02 -0.04 1.79 1.84 1ohfB1 LYS 447 HG2 0.07 0.14 0.08 -0.04 1.46 1.71 1ohfB1 LYS 447 HG3 0.09 -0.07 0.13 -0.04 1.46 1.57 1ohfB1 LYS 447 HD2 0.06 -0.06 0.03 -0.04 1.69 1.68 1ohfB1 LYS 447 HD3 0.05 0.00 0.01 -0.04 1.68 1.70 1ohfB1 LYS 447 HE2 0.06 0.02 -0.05 -0.04 2.99 2.98 1ohfB1 LYS 447 HE3 0.07 -0.01 -0.00 -0.04 2.99 3.01 1ohfB1 ASP 448 H 0.09 -0.06 -0.33 -0.55 8.40 7.55 1ohfB1 ASP 448 HA 0.06 0.02 0.32 -0.75 4.63 4.28 1ohfB1 ASP 448 HB2 0.05 -0.15 0.14 -0.04 2.71 2.71 1ohfB1 ASP 448 HB3 0.11 -0.01 0.15 -0.04 2.70 2.92 1ohfB1 THR 449 H 0.20 0.29 0.00 -0.55 8.28 8.22 1ohfB1 THR 449 HA 0.08 0.11 0.75 -0.75 4.39 4.57 1ohfB1 THR 449 HB 0.10 -0.39 0.15 -0.04 4.32 4.14 1ohfB1 THR 449 HG23 0.17 0.02 -0.03 -0.04 1.22 1.34 1ohfB1 LEU 450 H 0.02 0.10 0.04 -0.55 8.37 7.98 1ohfB1 LEU 450 HA 0.04 0.41 0.38 -0.75 4.35 4.42 1ohfB1 LEU 450 HB2 -0.01 -0.10 0.10 -0.04 1.64 1.59 1ohfB1 LEU 450 HB3 -0.00 0.02 0.25 -0.04 1.64 1.87 1ohfB1 LEU 450 HG 0.02 -0.01 0.06 -0.04 1.64 1.67 1ohfB1 LEU 450 HD13 0.00 -0.01 0.03 -0.04 0.93 0.92 1ohfB1 LEU 450 HD23 0.03 0.07 0.03 -0.04 0.89 0.99 1ohfB1 GLY 451 H -0.02 1.06 -0.15 -0.55 8.43 8.77 1ohfB1 GLY 451 HA2 -0.21 0.00 0.34 -0.51 4.01 3.64 1ohfB1 GLY 451 HA3 -0.15 0.47 1.05 -0.51 4.01 4.87 1ohfB1 SER 452 H -0.34 0.37 0.25 -0.55 8.46 8.19 1ohfB1 SER 452 HA -0.66 0.22 1.00 -0.75 4.49 4.29 1ohfB1 SER 452 HB2 -0.75 0.06 0.03 -0.04 3.95 3.24 1ohfB1 SER 452 HB3 -2.58 0.01 -0.15 -0.04 3.93 1.17 1ohfB1 TYR 453 H -0.07 0.57 0.12 -0.55 8.29 8.36 1ohfB1 TYR 453 HA -0.06 0.15 0.85 -0.75 4.56 4.74 1ohfB1 TYR 453 HB2 -0.04 -0.04 -0.44 -0.04 3.06 2.50 1ohfB1 TYR 453 HB3 0.09 -0.04 -0.26 -0.04 2.98 2.73 1ohfB1 TYR 453 HD2 -0.01 0.05 -0.21 -0.04 7.15 6.94 1ohfB1 TYR 453 HE2 -0.14 -0.01 -0.08 -0.04 6.85 6.59 1ohfB1 LEU 454 H 0.02 0.68 0.31 -0.55 8.37 8.84 1ohfB1 LEU 454 HA -0.12 0.50 1.16 -0.75 4.35 5.13 1ohfB1 LEU 454 HB2 -0.06 -0.10 0.17 -0.04 1.64 1.62 1ohfB1 LEU 454 HB3 -0.21 0.05 0.00 -0.04 1.64 1.45 1ohfB1 LEU 454 HG -0.12 -0.14 -0.22 -0.04 1.64 1.12 1ohfB1 LEU 454 HD13 -0.15 -0.02 -0.18 -0.04 0.93 0.55 1ohfB1 LEU 454 HD23 -0.18 0.04 -0.06 -0.04 0.89 0.65 1ohfB1 VAL 455 H -0.07 0.68 0.29 -0.55 8.24 8.58 1ohfB1 VAL 455 HA -0.03 0.13 1.18 -0.75 4.13 4.66 1ohfB1 VAL 455 HB -0.14 -0.00 0.14 -0.04 2.12 2.08 1ohfB1 VAL 455 HG13 -0.20 0.07 -0.11 -0.04 0.97 0.69 1ohfB1 VAL 455 HG23 -0.60 -0.04 -0.22 -0.04 0.95 0.05 1ohfB1 HIS 456 H 0.31 0.58 0.34 -0.55 8.41 9.09 1ohfB1 HIS 456 HA 0.01 0.03 0.46 -0.75 4.63 4.37 1ohfB1 HIS 456 HB2 0.15 -0.04 0.16 -0.04 3.26 3.49 1ohfB1 HIS 456 HB3 0.15 -0.09 0.10 -0.04 3.20 3.32 1ohfB1 HIS 456 HD2 0.12 0.07 -0.19 -0.04 6.97 6.94 1ohfB1 HIS 456 HE1 0.07 0.17 0.14 -0.04 7.75 8.08 1ohfB1 SER 457 H 0.10 0.12 0.23 -0.55 8.46 8.36 1ohfB1 SER 457 HA 0.15 0.11 0.59 -0.75 4.49 4.59 1ohfB1 SER 457 HB2 0.02 -0.01 0.05 -0.04 3.95 3.97 1ohfB1 SER 457 HB3 -0.21 0.16 -0.22 -0.04 3.93 3.62 1ohfB1 LYS 458 H 0.49 0.17 0.05 -0.55 8.42 8.58 1ohfB1 LYS 458 HA 0.10 -0.03 0.24 -0.75 4.32 3.88 1ohfB1 LYS 458 HB2 -0.26 -0.05 0.01 -0.04 1.87 1.53 1ohfB1 LYS 458 HB3 0.00 0.02 0.10 -0.04 1.79 1.87 1ohfB1 LYS 458 HG2 -0.18 0.04 -0.27 -0.04 1.46 1.01 1ohfB1 LYS 458 HG3 -0.28 -0.09 -0.07 -0.04 1.46 0.98 1ohfB1 LYS 458 HD2 -0.53 0.12 -0.52 -0.04 1.69 0.72 1ohfB1 LYS 458 HD3 -1.99 -0.15 -0.25 -0.04 1.68 -0.76 1ohfB1 LYS 458 HE2 -0.43 -0.08 -0.05 -0.04 2.99 2.39 1ohfB1 LYS 458 HE3 -0.36 -0.06 -0.05 -0.04 2.99 2.48 1ohfB1 MET 459 H 0.05 0.43 0.33 -0.55 8.47 8.73 1ohfB1 MET 459 HA 0.01 0.20 0.83 -0.75 4.52 4.80 1ohfB1 MET 459 HB2 0.04 0.06 -0.27 -0.04 2.15 1.94 1ohfB1 MET 459 HB3 0.05 -0.01 -0.07 -0.04 2.03 1.96 1ohfB1 MET 459 HG2 0.01 -0.04 0.04 -0.04 2.63 2.60 1ohfB1 MET 459 HG3 -0.01 0.06 0.03 -0.04 2.56 2.60 1ohfB1 MET 459 HE3 -0.03 -0.03 -0.12 -0.04 2.10 1.88 1ohfB1 ARG 460 H 0.02 0.23 0.26 -0.55 8.46 8.42 1ohfB1 ARG 460 HA 0.02 0.22 1.02 -0.75 4.34 4.84 1ohfB1 ARG 460 HB2 0.04 0.11 0.10 -0.04 1.90 2.11 1ohfB1 ARG 460 HB3 0.03 -0.03 0.05 -0.04 1.80 1.81 1ohfB1 ARG 460 HG2 0.05 -0.02 -0.20 -0.04 1.67 1.46 1ohfB1 ARG 460 HG3 0.07 -0.05 -0.25 -0.04 1.67 1.40 1ohfB1 ARG 460 HD2 0.06 -0.07 -0.25 -0.04 3.22 2.92 1ohfB1 ARG 460 HD3 0.10 -0.07 -0.49 -0.04 3.22 2.72 1ohfB1 ASN 461 H -0.04 0.11 0.11 -0.55 8.53 8.17 1ohfB1 ASN 461 HA -0.03 0.19 0.82 -0.75 4.76 4.99 1ohfB1 ASN 461 HB2 -0.02 0.12 -0.08 -0.04 2.88 2.86 1ohfB1 ASN 461 HB3 -0.06 -0.05 0.13 -0.04 2.79 2.77 1ohfB1 ASN 461 HD21 -0.03 -0.11 -0.03 -0.04 7.03 6.82 1ohfB1 ASN 461 HD22 -0.04 -0.05 0.07 -0.04 7.74 7.67 1ohfB1 PRO 462 HA -0.07 0.11 0.36 -0.51 4.44 4.33 1ohfB1 PRO 462 HB2 -0.04 -0.04 0.02 -0.04 2.28 2.18 1ohfB1 PRO 462 HB3 -0.03 0.02 0.04 -0.04 2.02 2.00 1ohfB1 PRO 462 HG2 -0.02 0.02 0.04 -0.04 2.03 2.02 1ohfB1 PRO 462 HG3 -0.03 0.08 -0.02 -0.04 2.03 2.03 1ohfB1 PRO 462 HD2 -0.03 0.07 0.19 -0.04 3.68 3.86 1ohfB1 PRO 462 HD3 -0.03 0.25 0.06 -0.04 3.65 3.89 1ohfB1 VAL 463 H -0.08 0.09 -0.28 -0.55 8.24 7.42 1ohfB1 VAL 463 HA -0.11 0.21 0.86 -0.75 4.13 4.33 1ohfB1 VAL 463 HB -0.01 -0.01 -0.09 -0.04 2.12 1.97 1ohfB1 VAL 463 HG13 -0.02 0.00 -0.15 -0.04 0.97 0.76 1ohfB1 VAL 463 HG23 -0.03 -0.01 -0.11 -0.04 0.95 0.76 1ohfB1 PHE 464 H 0.11 0.12 0.02 -0.55 8.34 8.05 1ohfB1 PHE 464 HA 0.00 0.13 0.61 -0.75 4.62 4.61 1ohfB1 PHE 464 HB2 -0.08 -0.08 0.15 -0.04 3.15 3.09 1ohfB1 PHE 464 HB3 -0.04 0.03 0.01 -0.04 3.06 3.02 1ohfB1 PHE 464 HD2 -0.02 -0.03 -0.00 -0.04 7.28 7.19 1ohfB1 PHE 464 HE2 0.12 0.00 -0.06 -0.04 7.38 7.40 1ohfB1 PHE 464 HZ -0.10 0.03 -0.04 -0.04 7.32 7.17 1ohfB1 GLN 465 H 0.02 0.29 0.12 -0.55 8.47 8.35 1ohfB1 GLN 465 HA 0.01 0.05 0.57 -0.75 4.36 4.24 1ohfB1 GLN 465 HB2 -0.01 -0.02 -0.03 -0.04 2.15 2.04 1ohfB1 GLN 465 HB3 -0.02 0.01 0.05 -0.04 2.02 2.02 1ohfB1 GLN 465 HG2 -0.04 0.25 -0.18 -0.04 2.40 2.40 1ohfB1 GLN 465 HG3 -0.02 -0.08 0.04 -0.04 2.39 2.29 1ohfB1 GLN 465 HE21 -0.02 -0.01 -0.00 -0.04 6.97 6.90 1ohfB1 GLN 465 HE22 -0.02 -0.04 -0.00 -0.04 7.69 7.59 1ohfB1 LEU 466 H -0.03 0.07 0.14 -0.55 8.37 8.00 1ohfB1 LEU 466 HA -0.11 0.24 0.63 -0.75 4.35 4.35 1ohfB1 LEU 466 HB2 -0.06 -0.04 0.03 -0.04 1.64 1.53 1ohfB1 LEU 466 HB3 -0.09 -0.04 -0.07 -0.04 1.64 1.40 1ohfB1 LEU 466 HG -0.04 -0.01 -0.02 -0.04 1.64 1.52 1ohfB1 LEU 466 HD13 -0.05 -0.02 -0.11 -0.04 0.93 0.72 1ohfB1 LEU 466 HD23 -0.02 -0.01 -0.29 -0.04 0.89 0.54 1ohfB1 THR 467 H -0.38 0.66 0.40 -0.55 8.28 8.41 1ohfB1 THR 467 HA -0.13 0.20 0.88 -0.75 4.39 4.59 1ohfB1 THR 467 HB -0.17 -0.01 -0.11 -0.04 4.32 3.99 1ohfB1 THR 467 HG23 -0.57 0.03 -0.09 -0.04 1.22 0.55 1ohfB1 PRO 468 HA -0.06 0.20 0.71 -0.51 4.44 4.78 1ohfB1 PRO 468 HB2 -0.12 0.11 -0.04 -0.04 2.28 2.19 1ohfB1 PRO 468 HB3 -0.07 -0.01 0.09 -0.04 2.02 1.99 1ohfB1 PRO 468 HG2 -0.07 0.04 0.05 -0.04 2.03 2.00 1ohfB1 PRO 468 HG3 -0.06 0.05 0.06 -0.04 2.03 2.04 1ohfB1 PRO 468 HD2 -0.08 0.13 0.24 -0.04 3.68 3.92 1ohfB1 PRO 468 HD3 -0.07 0.11 0.13 -0.04 3.65 3.77 1ohfB1 ALA 469 H -0.08 0.68 0.31 -0.55 8.40 8.77 1ohfB1 ALA 469 HA -0.27 0.02 0.41 -0.75 4.34 3.74 1ohfB1 ALA 469 HB3 -0.45 0.01 0.05 -0.04 1.41 0.98 1ohfB1 SER 470 H -0.19 0.17 -0.03 -0.55 8.46 7.87 1ohfB1 SER 470 HA -0.16 0.13 0.88 -0.75 4.49 4.59 1ohfB1 SER 470 HB2 -0.26 -0.04 0.08 -0.04 3.95 3.69 1ohfB1 SER 470 HB3 -0.16 0.02 0.07 -0.04 3.93 3.82 1ohfB1 SER 471 H -0.13 0.18 -0.01 -0.55 8.46 7.94 1ohfB1 SER 471 HA -0.20 0.22 0.69 -0.75 4.49 4.45 1ohfB1 SER 471 HB2 -0.05 -0.00 -0.00 -0.04 3.95 3.86 1ohfB1 SER 471 HB3 -0.06 0.05 -0.07 -0.04 3.93 3.80 1ohfB1 PHE 472 H -0.12 0.02 -0.10 -0.55 8.34 7.59 1ohfB1 PHE 472 HA 0.04 0.00 0.30 -0.75 4.62 4.21 1ohfB1 PHE 472 HB2 0.01 0.23 -0.05 -0.04 3.15 3.30 1ohfB1 PHE 472 HB3 0.04 0.04 0.23 -0.04 3.06 3.33 1ohfB1 PHE 472 HD2 0.02 -0.00 -0.05 -0.04 7.28 7.21 1ohfB1 PHE 472 HE2 0.01 -0.02 -0.05 -0.04 7.38 7.27 1ohfB1 PHE 472 HZ 0.01 -0.01 -0.04 -0.04 7.32 7.24 1ohfB1 GLY 473 H 0.06 0.14 -0.10 -0.55 8.43 7.98 1ohfB1 GLY 473 HA2 0.02 0.12 0.55 -0.51 4.01 4.19 1ohfB1 GLY 473 HA3 -0.00 0.02 0.24 -0.51 4.01 3.76 1ohfB1 ALA 474 H -0.09 0.51 0.30 -0.55 8.40 8.57 1ohfB1 ALA 474 HA -0.18 0.26 0.93 -0.75 4.34 4.60 1ohfB1 ALA 474 HB3 -0.15 0.00 -0.11 -0.04 1.41 1.12 1ohfB1 ILE 475 H -0.29 0.45 0.24 -0.55 8.25 8.10 1ohfB1 ILE 475 HA -0.29 0.20 1.00 -0.75 4.18 4.33 1ohfB1 ILE 475 HB -0.30 -0.07 0.17 -0.04 1.89 1.65 1ohfB1 ILE 475 HG12 -0.17 0.03 -0.09 -0.04 1.49 1.22 1ohfB1 ILE 475 HG13 -0.18 0.05 -0.16 -0.04 1.21 0.88 1ohfB1 ILE 475 HG23 -0.54 0.01 -0.14 -0.04 0.93 0.22 1ohfB1 ILE 475 HD13 -0.10 -0.05 -0.35 -0.04 0.88 0.34 1ohfB1 SER 476 H -0.35 0.28 -0.02 -0.55 8.46 7.82 1ohfB1 SER 476 HA -0.52 0.11 0.73 -0.75 4.49 4.05 1ohfB1 SER 476 HB2 -0.19 -0.03 -0.18 -0.04 3.95 3.51 1ohfB1 SER 476 HB3 -0.15 0.01 0.01 -0.04 3.93 3.76 1ohfB1 PHE 477 H -0.18 0.14 0.12 -0.55 8.34 7.87 1ohfB1 PHE 477 HA -0.12 0.40 1.06 -0.75 4.62 5.21 1ohfB1 PHE 477 HB2 -0.26 -0.10 -0.05 -0.04 3.15 2.70 1ohfB1 PHE 477 HB3 -0.14 0.07 -0.01 -0.04 3.06 2.93 1ohfB1 PHE 477 HD2 -0.21 0.05 -0.14 -0.04 7.28 6.93 1ohfB1 PHE 477 HE2 -0.66 -0.02 -0.12 -0.04 7.38 6.54 1ohfB1 PHE 477 HZ -0.25 -0.06 -0.11 -0.04 7.32 6.86 1ohfB1 THR 478 H 0.08 0.56 0.23 -0.55 8.28 8.61 1ohfB1 THR 478 HA 0.02 0.14 0.71 -0.75 4.39 4.50 1ohfB1 THR 478 HB 0.13 -0.08 0.01 -0.04 4.32 4.33 1ohfB1 THR 478 HG23 0.08 0.01 -0.32 -0.04 1.22 0.95 1ohfB1 ASN 479 H 0.15 0.29 0.11 -0.55 8.53 8.54 1ohfB1 ASN 479 HA 0.04 0.12 0.47 -0.75 4.76 4.63 1ohfB1 ASN 479 HB2 -0.03 0.18 -0.35 -0.04 2.88 2.64 1ohfB1 ASN 479 HB3 0.01 -0.08 -0.25 -0.04 2.79 2.44 1ohfB1 ASN 479 HD21 -0.01 -0.08 -0.07 -0.04 7.03 6.83 1ohfB1 ASN 479 HD22 0.02 0.05 -0.22 -0.04 7.74 7.54 1ohfB1 PRO 480 HA 0.05 0.01 0.51 -0.51 4.44 4.50 1ohfB1 PRO 480 HB2 0.02 0.02 0.01 -0.04 2.28 2.29 1ohfB1 PRO 480 HB3 0.03 0.06 0.11 -0.04 2.02 2.18 1ohfB1 PRO 480 HG2 0.01 -0.01 0.09 -0.04 2.03 2.09 1ohfB1 PRO 480 HG3 0.01 0.08 0.06 -0.04 2.03 2.14 1ohfB1 PRO 480 HD2 0.01 0.12 0.19 -0.04 3.68 3.96 1ohfB1 PRO 480 HD3 0.03 0.17 0.14 -0.04 3.65 3.95 1ohfB1 GLY 481 H 0.05 0.16 0.20 -0.55 8.43 8.29 1ohfB1 GLY 481 HA2 0.03 -0.01 0.31 -0.51 4.01 3.83 1ohfB1 GLY 481 HA3 0.04 0.14 0.72 -0.51 4.01 4.40 1ohfB1 PHE 482 H 0.17 0.46 -0.02 -0.55 8.34 8.40 1ohfB1 PHE 482 HA 0.00 0.11 0.79 -0.75 4.62 4.76 1ohfB1 PHE 482 HB2 0.01 -0.01 -0.11 -0.04 3.15 3.00 1ohfB1 PHE 482 HB3 0.01 0.01 0.13 -0.04 3.06 3.17 1ohfB1 PHE 482 HD2 0.01 -0.07 -0.07 -0.04 7.28 7.11 1ohfB1 PHE 482 HE2 0.02 0.03 -0.11 -0.04 7.38 7.27 1ohfB1 PHE 482 HZ 0.02 0.04 -0.22 -0.04 7.32 7.11 1ohfB1 ASP 483 H -0.52 0.21 0.10 -0.55 8.40 7.64 1ohfB1 ASP 483 HA -0.26 0.11 0.72 -0.75 4.63 4.44 1ohfB1 ASP 483 HB2 -0.17 0.06 0.04 -0.04 2.71 2.60 1ohfB1 ASP 483 HB3 -0.28 0.04 0.18 -0.04 2.70 2.59 1ohfB1 ARG 484 H -0.24 0.26 0.14 -0.55 8.46 8.07 1ohfB1 ARG 484 HA -0.17 0.11 0.31 -0.75 4.34 3.83 1ohfB1 ARG 484 HB2 -0.05 -0.01 0.05 -0.04 1.90 1.84 1ohfB1 ARG 484 HB3 0.01 0.08 0.06 -0.04 1.80 1.91 1ohfB1 ARG 484 HG2 0.21 0.06 -0.02 -0.04 1.67 1.88 1ohfB1 ARG 484 HG3 0.03 0.01 0.06 -0.04 1.67 1.74 1ohfB1 ARG 484 HD2 0.07 -0.00 -0.03 -0.04 3.22 3.22 1ohfB1 ARG 484 HD3 0.01 -0.02 0.00 -0.04 3.22 3.17 1ohfB1 ASN 485 H -0.18 -0.02 -0.54 -0.55 8.53 7.24 1ohfB1 ASN 485 HA -0.07 0.15 0.37 -0.75 4.76 4.46 1ohfB1 ASN 485 HB2 -0.10 -0.07 -0.03 -0.04 2.88 2.64 1ohfB1 ASN 485 HB3 -0.06 0.05 0.02 -0.04 2.79 2.76 1ohfB1 ASN 485 HD21 -0.05 0.01 -0.02 -0.04 7.03 6.94 1ohfB1 ASN 485 HD22 -0.08 -0.05 -0.01 -0.04 7.74 7.56 1ohfB1 LEU 486 H -0.21 0.36 -0.51 -0.55 8.37 7.46 1ohfB1 LEU 486 HA -0.02 0.11 0.53 -0.75 4.35 4.21 1ohfB1 LEU 486 HB2 -0.05 0.04 -0.02 -0.04 1.64 1.58 1ohfB1 LEU 486 HB3 0.05 -0.04 0.06 -0.04 1.64 1.67 1ohfB1 LEU 486 HG -0.21 0.01 0.02 -0.04 1.64 1.42 1ohfB1 LEU 486 HD13 -0.05 -0.03 0.02 -0.04 0.93 0.82 1ohfB1 LEU 486 HD23 -0.03 0.00 -0.09 -0.04 0.89 0.73 1ohfB1 ASP 487 H 0.00 0.43 -0.28 -0.55 8.40 8.01 1ohfB1 ASP 487 HA 0.08 0.00 0.42 -0.75 4.63 4.38 1ohfB1 ASP 487 HB2 0.01 0.06 0.08 -0.04 2.71 2.83 1ohfB1 ASP 487 HB3 0.01 0.07 -0.09 -0.04 2.70 2.65 1ohfB1 LEU 488 H 0.02 0.09 0.09 -0.55 8.37 8.02 1ohfB1 LEU 488 HA -0.01 0.14 0.58 -0.75 4.35 4.31 1ohfB1 LEU 488 HB2 0.01 -0.05 0.06 -0.04 1.64 1.62 1ohfB1 LEU 488 HB3 0.02 0.07 -0.05 -0.04 1.64 1.64 1ohfB1 LEU 488 HG 0.04 0.07 -0.00 -0.04 1.64 1.70 1ohfB1 LEU 488 HD13 0.07 -0.02 -0.03 -0.04 0.93 0.90 1ohfB1 LEU 488 HD23 0.03 0.00 -0.08 -0.04 0.89 0.80 1ohfB1 PRO 489 HA -0.14 0.41 0.66 -0.51 4.44 4.86 1ohfB1 PRO 489 HB2 -0.24 -0.09 0.08 -0.04 2.28 1.99 1ohfB1 PRO 489 HB3 -0.16 0.04 0.10 -0.04 2.02 1.96 1ohfB1 PRO 489 HG2 -0.12 -0.03 0.16 -0.04 2.03 2.00 1ohfB1 PRO 489 HG3 -0.13 -0.02 0.09 -0.04 2.03 1.93 1ohfB1 PRO 489 HD2 -0.03 0.01 0.23 -0.04 3.68 3.84 1ohfB1 PRO 489 HD3 -0.06 0.24 0.19 -0.04 3.65 3.97 1ohfB1 GLY 490 H -0.23 0.42 0.12 -0.55 8.43 8.20 1ohfB1 GLY 490 HA2 -0.18 0.02 0.20 -0.51 4.01 3.54 1ohfB1 GLY 490 HA3 -0.03 0.06 0.56 -0.51 4.01 4.08 1ohfB1 PHE 491 H 0.20 0.14 0.01 -0.55 8.34 8.13 1ohfB1 PHE 491 HA -0.01 0.20 0.76 -0.75 4.62 4.82 1ohfB1 PHE 491 HB2 0.02 -0.04 0.04 -0.04 3.15 3.14 1ohfB1 PHE 491 HB3 0.02 -0.01 0.13 -0.04 3.06 3.16 1ohfB1 PHE 491 HD2 0.01 -0.06 -0.10 -0.04 7.28 7.10 1ohfB1 PHE 491 HE2 -0.00 0.03 -0.14 -0.04 7.38 7.23 1ohfB1 PHE 491 HZ -0.00 0.11 -0.05 -0.04 7.32 7.34 1ohfB1 GLY 492 H 0.01 0.06 -0.24 -0.55 8.43 7.72 1ohfB1 GLY 492 HA2 0.06 0.22 0.49 -0.51 4.01 4.27 1ohfB1 GLY 492 HA3 0.01 0.01 0.13 -0.51 4.01 3.65 1ohfB1 GLY 493 H -0.05 0.34 -0.22 -0.55 8.43 7.96 1ohfB1 GLY 493 HA2 -0.11 0.04 0.19 -0.51 4.01 3.62 1ohfB1 GLY 493 HA3 -0.14 0.11 0.30 -0.51 4.01 3.77 1ohfB1 ILE 494 H -0.27 0.26 0.13 -0.55 8.25 7.82 1ohfB1 ILE 494 HA -1.41 -0.01 0.59 -0.75 4.18 2.59 1ohfB1 ILE 494 HB -0.33 0.07 0.22 -0.04 1.89 1.80 1ohfB1 ILE 494 HG12 -0.11 -0.05 -0.03 -0.04 1.49 1.26 1ohfB1 ILE 494 HG13 -0.12 0.06 0.05 -0.04 1.21 1.16 1ohfB1 ILE 494 HG23 -1.02 -0.02 -0.19 -0.04 0.93 -0.34 1ohfB1 ILE 494 HD13 0.29 0.01 -0.01 -0.04 0.88 1.13 1ohfB1 ARG 495 H -1.33 0.13 0.13 -0.55 8.46 6.84 1ohfB1 ARG 495 HA -0.17 0.30 0.65 -0.75 4.34 4.36 1ohfB1 ARG 495 HB2 0.43 -0.09 0.23 -0.04 1.90 2.43 1ohfB1 ARG 495 HB3 0.13 -0.06 0.10 -0.04 1.80 1.94 1ohfB1 ARG 495 HG2 -0.03 0.15 -0.16 -0.04 1.67 1.59 1ohfB1 ARG 495 HG3 0.23 -0.05 0.01 -0.04 1.67 1.81 1ohfB1 ARG 495 HD2 0.14 -0.09 -0.07 -0.04 3.22 3.16 1ohfB1 ARG 495 HD3 0.04 0.04 -0.12 -0.04 3.22 3.15 1ohfB1 ASP 496 H -0.20 0.47 0.28 -0.55 8.40 8.41 1ohfB1 ASP 496 HA 0.02 0.12 0.66 -0.75 4.63 4.67 1ohfB1 ASP 496 HB2 -0.26 0.04 -0.42 -0.04 2.71 2.03 1ohfB1 ASP 496 HB3 -0.18 0.06 -0.17 -0.04 2.70 2.37 1ohfB1 SER 497 H 0.04 0.05 0.22 -0.55 8.46 8.22 1ohfB1 SER 497 HA 0.00 0.22 0.91 -0.75 4.49 4.86 1ohfB1 SER 497 HB2 -0.01 0.12 -0.01 -0.04 3.95 4.02 1ohfB1 SER 497 HB3 0.06 -0.14 0.07 -0.04 3.93 3.88 1ohfB1 LEU 498 H 0.05 0.23 0.12 -0.55 8.37 8.22 1ohfB1 LEU 498 HA 0.13 0.16 0.94 -0.75 4.35 4.82 1ohfB1 LEU 498 HB2 0.00 -0.07 -0.06 -0.04 1.64 1.47 1ohfB1 LEU 498 HB3 0.03 0.00 0.07 -0.04 1.64 1.71 1ohfB1 LEU 498 HG 0.13 0.22 -0.05 -0.04 1.64 1.90 1ohfB1 LEU 498 HD13 0.16 0.00 -0.15 -0.04 0.93 0.89 1ohfB1 LEU 498 HD23 0.05 -0.00 -0.09 -0.04 0.89 0.81 1ohfB1 ASP 499 H 0.19 0.77 0.29 -0.55 8.40 9.10 1ohfB1 ASP 499 HA 0.06 -0.03 0.34 -0.75 4.63 4.25 1ohfB1 ASP 499 HB2 0.22 0.06 0.07 -0.04 2.71 3.02 1ohfB1 ASP 499 HB3 0.16 0.10 0.05 -0.04 2.70 2.96 1ohfB1 VAL 500 H 0.00 0.02 0.23 -0.55 8.24 7.94 1ohfB1 VAL 500 HA 0.03 0.29 0.78 -0.75 4.13 4.47 1ohfB1 VAL 500 HB -0.03 0.02 0.08 -0.04 2.12 2.15 1ohfB1 VAL 500 HG13 -0.01 -0.00 -0.07 -0.04 0.97 0.85 1ohfB1 VAL 500 HG23 -0.05 0.02 -0.05 -0.04 0.95 0.83 1ohfB1 ASN 501 H 0.08 -0.12 0.13 -0.55 8.53 8.07 1ohfB1 ASN 501 HA 0.02 0.23 1.03 -0.75 4.76 5.28 1ohfB1 ASN 501 HB2 0.09 -0.01 0.07 -0.04 2.88 3.00 1ohfB1 ASN 501 HB3 -0.09 0.09 0.10 -0.04 2.79 2.85 1ohfB1 ASN 501 HD21 0.07 0.42 0.15 -0.04 7.03 7.64 1ohfB1 ASN 501 HD22 0.20 -0.01 0.11 -0.04 7.74 8.00 1ohfB1 MET 502 H 0.16 -0.10 0.06 -0.55 8.47 8.05 1ohfB1 MET 502 HA 0.20 0.07 0.30 -0.75 4.52 4.34 1ohfB1 MET 502 HB2 0.19 -0.03 0.06 -0.04 2.15 2.32 1ohfB1 MET 502 HB3 0.23 0.18 0.05 -0.04 2.03 2.46 1ohfB1 MET 502 HG2 0.28 -0.10 0.02 -0.04 2.63 2.78 1ohfB1 MET 502 HG3 0.23 -0.02 -0.05 -0.04 2.56 2.68 1ohfB1 MET 502 HE3 0.46 0.06 -0.39 -0.04 2.10 2.19 1ohfB1 SER 503 H 0.25 0.08 0.26 -0.55 8.46 8.50 1ohfB1 SER 503 HA 0.16 0.16 0.73 -0.75 4.49 4.78 1ohfB1 SER 503 HB2 0.14 0.06 0.09 -0.04 3.95 4.21 1ohfB1 SER 503 HB3 0.09 0.12 0.12 -0.04 3.93 4.22 1ohfB1 THR 504 H 0.15 0.62 0.42 -0.55 8.28 8.92 1ohfB1 THR 504 HA 0.30 0.21 1.03 -0.75 4.39 5.17 1ohfB1 THR 504 HB -0.01 -0.04 0.16 -0.04 4.32 4.39 1ohfB1 THR 504 HG23 0.13 0.04 0.06 -0.04 1.22 1.41 1ohfB1 ALA 505 H 0.05 0.39 0.28 -0.55 8.40 8.56 1ohfB1 ALA 505 HA -0.31 0.26 1.17 -0.75 4.34 4.70 1ohfB1 ALA 505 HB3 -0.88 -0.02 0.01 -0.04 1.41 0.47 1ohfB1 VAL 506 H -0.23 0.47 0.40 -0.55 8.24 8.33 1ohfB1 VAL 506 HA -0.13 0.25 0.95 -0.75 4.13 4.45 1ohfB1 VAL 506 HB -0.11 0.02 -0.20 -0.04 2.12 1.79 1ohfB1 VAL 506 HG13 -0.05 0.03 -0.11 -0.04 0.97 0.80 1ohfB1 VAL 506 HG23 -0.30 0.02 -0.11 -0.04 0.95 0.52 1ohfB1 CYS 507 H -0.21 0.50 0.31 -0.55 8.50 8.55 1ohfB1 CYS 507 HA -0.21 0.33 1.01 -0.75 4.58 4.95 1ohfB1 CYS 507 HB2 -0.16 0.01 -0.11 -0.04 2.97 2.67 1ohfB1 CYS 507 HB3 -0.07 -0.06 0.11 -0.04 2.97 2.90 1ohfB1 HIS 508 H -0.11 0.60 0.34 -0.55 8.41 8.69 1ohfB1 HIS 508 HA 0.14 0.19 1.23 -0.75 4.63 5.44 1ohfB1 HIS 508 HB2 0.31 -0.08 0.07 -0.04 3.26 3.53 1ohfB1 HIS 508 HB3 0.34 0.01 -0.04 -0.04 3.20 3.47 1ohfB1 HIS 508 HD2 0.09 -0.04 -0.35 -0.04 6.97 6.63 1ohfB1 HIS 508 HE1 0.06 -0.00 -0.07 -0.04 7.75 7.69 1ohfB1 PHE 509 H 0.38 0.99 0.53 -0.55 8.34 9.69 1ohfB1 PHE 509 HA 0.27 0.27 1.07 -0.75 4.62 5.47 1ohfB1 PHE 509 HB2 -0.13 -0.02 0.19 -0.04 3.15 3.15 1ohfB1 PHE 509 HB3 -0.07 -0.01 0.01 -0.04 3.06 2.95 1ohfB1 PHE 509 HD2 0.02 0.06 -0.14 -0.04 7.28 7.19 1ohfB1 PHE 509 HE2 -0.18 -0.00 -0.14 -0.04 7.38 7.01 1ohfB1 PHE 509 HZ -0.29 -0.05 -0.08 -0.04 7.32 6.86 1ohfB1 ARG 510 H 0.28 0.59 0.36 -0.55 8.46 9.14 1ohfB1 ARG 510 HA -0.06 0.08 0.95 -0.75 4.34 4.55 1ohfB1 ARG 510 HB2 -0.14 0.05 0.06 -0.04 1.90 1.83 1ohfB1 ARG 510 HB3 -0.23 0.00 -0.02 -0.04 1.80 1.51 1ohfB1 ARG 510 HG2 -0.24 0.07 -0.51 -0.04 1.67 0.94 1ohfB1 ARG 510 HG3 -1.56 -0.06 -0.11 -0.04 1.67 -0.11 1ohfB1 ARG 510 HD2 -0.16 0.00 0.07 -0.04 3.22 3.09 1ohfB1 ARG 510 HD3 -0.23 -0.02 -0.03 -0.04 3.22 2.90 1ohfB1 SER 511 H -0.06 0.14 0.05 -0.55 8.46 8.04 1ohfB1 SER 511 HA -0.01 0.04 0.29 -0.75 4.49 4.06 1ohfB1 SER 511 HB2 0.04 0.07 -0.12 -0.04 3.95 3.90 1ohfB1 SER 511 HB3 0.03 -0.02 0.19 -0.04 3.93 4.09 1ohfB1 LEU 512 H -0.14 0.47 0.06 -0.55 8.37 8.21 1ohfB1 LEU 512 HA 0.02 0.18 0.48 -0.75 4.35 4.29 1ohfB1 LEU 512 HB2 -0.56 0.12 0.06 -0.04 1.64 1.22 1ohfB1 LEU 512 HB3 -0.39 0.12 -0.14 -0.04 1.64 1.19 1ohfB1 LEU 512 HG -0.11 0.05 -0.10 -0.04 1.64 1.43 1ohfB1 LEU 512 HD13 0.11 -0.02 -0.13 -0.04 0.93 0.86 1ohfB1 LEU 512 HD23 -0.68 -0.00 -0.18 -0.04 0.89 -0.01 1ohfB1 SER 513 H 0.11 0.22 0.11 -0.55 8.46 8.35 1ohfB1 SER 513 HA 0.14 0.19 0.54 -0.75 4.49 4.60 1ohfB1 SER 513 HB2 0.08 0.00 0.10 -0.04 3.95 4.10 1ohfB1 SER 513 HB3 0.11 0.11 0.17 -0.04 3.93 4.27 1ohfB1 LYS 514 H 0.11 0.68 0.28 -0.55 8.42 8.94 1ohfB1 LYS 514 HA -0.10 0.14 0.42 -0.75 4.32 4.03 1ohfB1 LYS 514 HB2 -0.04 -0.04 0.03 -0.04 1.87 1.78 1ohfB1 LYS 514 HB3 -0.18 -0.02 0.09 -0.04 1.79 1.63 1ohfB1 LYS 514 HG2 -0.19 0.02 -0.20 -0.04 1.46 1.04 1ohfB1 LYS 514 HG3 0.03 -0.03 -0.59 -0.04 1.46 0.82 1ohfB1 LYS 514 HD2 -0.10 -0.08 -0.04 -0.04 1.69 1.43 1ohfB1 LYS 514 HD3 -0.23 -0.05 -0.02 -0.04 1.68 1.34 1ohfB1 LYS 514 HE2 -0.17 -0.06 0.05 -0.04 2.99 2.76 1ohfB1 LYS 514 HE3 -0.05 0.17 0.08 -0.04 2.99 3.15 1ohfB1 SER 515 H 0.08 0.02 -0.52 -0.55 8.46 7.49 1ohfB1 SER 515 HA -0.00 0.12 0.70 -0.75 4.49 4.56 1ohfB1 SER 515 HB2 0.04 0.08 0.06 -0.04 3.95 4.10 1ohfB1 SER 515 HB3 0.02 0.04 0.15 -0.04 3.93 4.10 1ohfB1 CYS 516 H 0.21 0.49 -0.34 -0.55 8.50 8.31 1ohfB1 CYS 516 HA 0.10 0.34 0.97 -0.75 4.58 5.23 1ohfB1 CYS 516 HB2 0.11 -0.03 0.02 -0.04 2.97 3.02 1ohfB1 CYS 516 HB3 0.22 0.10 0.08 -0.04 2.97 3.33 1ohfB1 SER 517 H 0.10 0.56 0.20 -0.55 8.46 8.77 1ohfB1 SER 517 HA 0.38 0.25 0.81 -0.75 4.49 5.18 1ohfB1 SER 517 HB2 0.15 -0.01 -0.43 -0.04 3.95 3.62 1ohfB1 SER 517 HB3 0.11 -0.01 -0.24 -0.04 3.93 3.75 1ohfB1 ILE 518 H 0.17 0.53 0.13 -0.55 8.25 8.53 1ohfB1 ILE 518 HA -0.10 0.36 0.94 -0.75 4.18 4.63 1ohfB1 ILE 518 HB -0.07 -0.02 0.10 -0.04 1.89 1.86 1ohfB1 ILE 518 HG12 -0.31 0.01 -0.21 -0.04 1.49 0.94 1ohfB1 ILE 518 HG13 -0.94 -0.03 -0.15 -0.04 1.21 0.04 1ohfB1 ILE 518 HG23 -0.23 -0.00 -0.32 -0.04 0.93 0.34 1ohfB1 ILE 518 HD13 -0.59 0.02 -0.28 -0.04 0.88 -0.00 1ohfB1 VAL 519 H -0.02 0.61 0.29 -0.55 8.24 8.57 1ohfB1 VAL 519 HA 0.06 0.18 0.91 -0.75 4.13 4.52 1ohfB1 VAL 519 HB 0.00 -0.05 0.19 -0.04 2.12 2.22 1ohfB1 VAL 519 HG13 0.02 -0.01 -0.16 -0.04 0.97 0.77 1ohfB1 VAL 519 HG23 0.02 0.00 -0.06 -0.04 0.95 0.88 1ohfB1 THR 520 H 0.11 0.72 0.39 -0.55 8.28 8.96 1ohfB1 THR 520 HA 0.01 0.35 1.12 -0.75 4.39 5.11 1ohfB1 THR 520 HB -0.03 -0.01 -0.11 -0.04 4.32 4.12 1ohfB1 THR 520 HG23 -0.05 0.02 -0.16 -0.04 1.22 0.99 1ohfB1 LYS 521 H 0.04 0.57 0.35 -0.55 8.42 8.83 1ohfB1 LYS 521 HA 0.00 0.17 0.86 -0.75 4.32 4.60 1ohfB1 LYS 521 HB2 0.02 0.01 0.02 -0.04 1.87 1.88 1ohfB1 LYS 521 HB3 0.06 -0.05 0.25 -0.04 1.79 2.02 1ohfB1 LYS 521 HG2 0.19 -0.04 -0.22 -0.04 1.46 1.35 1ohfB1 LYS 521 HG3 -0.05 0.03 -0.08 -0.04 1.46 1.32 1ohfB1 LYS 521 HD2 0.17 0.01 -0.07 -0.04 1.69 1.75 1ohfB1 LYS 521 HD3 0.03 0.02 -0.04 -0.04 1.68 1.64 1ohfB1 LYS 521 HE2 0.03 0.02 0.02 -0.04 2.99 3.01 1ohfB1 LYS 521 HE3 0.12 -0.06 -0.03 -0.04 2.99 2.97 1ohfB1 THR 522 H 0.03 0.54 0.23 -0.55 8.28 8.52 1ohfB1 THR 522 HA 0.20 0.29 1.33 -0.75 4.39 5.46 1ohfB1 THR 522 HB 0.16 0.03 0.04 -0.04 4.32 4.51 1ohfB1 THR 522 HG23 0.23 0.03 -0.11 -0.04 1.22 1.33 1ohfB1 TYR 523 H 0.36 0.65 0.37 -0.55 8.29 9.12 1ohfB1 TYR 523 HA 0.14 0.36 1.06 -0.75 4.56 5.37 1ohfB1 TYR 523 HB2 0.19 -0.08 0.13 -0.04 3.06 3.26 1ohfB1 TYR 523 HB3 0.30 0.03 -0.11 -0.04 2.98 3.15 1ohfB1 TYR 523 HD2 0.14 0.02 -0.19 -0.04 7.15 7.08 1ohfB1 TYR 523 HE2 0.03 -0.01 -0.11 -0.04 6.85 6.71 1ohfB1 GLN 524 H 0.19 0.56 0.28 -0.55 8.47 8.96 1ohfB1 GLN 524 HA 0.18 0.28 1.21 -0.75 4.36 5.28 1ohfB1 GLN 524 HB2 0.12 0.01 -0.06 -0.04 2.15 2.18 1ohfB1 GLN 524 HB3 0.12 -0.10 0.10 -0.04 2.02 2.10 1ohfB1 GLN 524 HG2 0.17 -0.06 -0.27 -0.04 2.40 2.21 1ohfB1 GLN 524 HG3 0.11 0.07 0.12 -0.04 2.39 2.65 1ohfB1 GLN 524 HE21 -0.06 0.37 0.02 -0.04 6.97 7.26 1ohfB1 GLN 524 HE22 -0.00 -0.12 -0.12 -0.04 7.69 7.40 1ohfB1 GLY 525 H -0.29 0.91 0.40 -0.55 8.43 8.90 1ohfB1 GLY 525 HA2 -0.22 0.33 1.25 -0.51 4.01 4.86 1ohfB1 GLY 525 HA3 -1.14 -0.00 0.40 -0.51 4.01 2.76 1ohfB1 TRP 526 H -0.31 0.56 0.42 -0.55 7.97 8.09 1ohfB1 TRP 526 HA 0.03 0.09 0.95 -0.75 4.62 4.94 1ohfB1 TRP 526 HB2 0.25 -0.02 -0.01 -0.04 3.23 3.41 1ohfB1 TRP 526 HB3 0.11 0.04 -0.17 -0.04 3.23 3.16 1ohfB1 TRP 526 HD1 -0.07 0.05 -0.23 -0.04 7.22 6.92 1ohfB1 TRP 526 HE1 -0.14 -0.02 -0.19 -0.04 10.20 9.81 1ohfB1 TRP 526 HE3 0.26 0.03 -0.52 -0.04 7.59 7.32 1ohfB1 TRP 526 HZ2 -0.17 0.03 -0.19 -0.04 7.44 7.07 1ohfB1 TRP 526 HZ3 0.25 -0.06 -0.26 -0.04 7.13 7.02 1ohfB1 TRP 526 HH2 0.29 -0.01 -0.23 -0.04 7.19 7.20 1ohfB1 GLU 527 H 0.38 0.66 0.40 -0.55 8.60 9.49 1ohfB1 GLU 527 HA -0.12 0.28 1.09 -0.75 4.29 4.78 1ohfB1 GLU 527 HB2 -0.05 0.14 0.02 -0.04 2.09 2.15 1ohfB1 GLU 527 HB3 0.03 -0.04 0.10 -0.04 1.99 2.04 1ohfB1 GLU 527 HG2 -0.00 0.00 -0.12 -0.04 2.34 2.18 1ohfB1 GLU 527 HG3 -0.07 0.05 -0.09 -0.04 2.34 2.19 1ohfB1 GLY 528 H 0.13 0.77 0.41 -0.55 8.43 9.20 1ohfB1 GLY 528 HA2 0.25 0.16 0.90 -0.51 4.01 4.81 1ohfB1 GLY 528 HA3 0.55 0.01 0.31 -0.51 4.01 4.37 1ohfB1 VAL 529 H 0.11 0.55 0.31 -0.55 8.24 8.66 1ohfB1 VAL 529 HA 0.02 0.11 0.91 -0.75 4.13 4.42 1ohfB1 VAL 529 HB -0.04 -0.12 0.21 -0.04 2.12 2.13 1ohfB1 VAL 529 HG13 -0.44 0.08 0.02 -0.04 0.97 0.59 1ohfB1 VAL 529 HG23 -0.15 0.04 0.02 -0.04 0.95 0.81 1ohfB1 THR 530 H 0.34 0.15 0.11 -0.55 8.28 8.33 1ohfB1 THR 530 HA 0.19 0.08 0.61 -0.75 4.39 4.52 1ohfB1 THR 530 HB 0.16 -0.04 -0.02 -0.04 4.32 4.39 1ohfB1 THR 530 HG23 0.30 0.05 -0.18 -0.04 1.22 1.35 1ohfB1 ASN 531 H 0.10 0.15 -0.06 -0.55 8.53 8.17 1ohfB1 ASN 531 HA 0.11 0.18 0.74 -0.75 4.76 5.03 1ohfB1 ASN 531 HB2 0.08 0.02 -0.20 -0.04 2.88 2.73 1ohfB1 ASN 531 HB3 0.05 -0.06 0.10 -0.04 2.79 2.83 1ohfB1 ASN 531 HD21 0.03 0.02 -0.03 -0.04 7.03 7.02 1ohfB1 ASN 531 HD22 0.03 0.01 -0.01 -0.04 7.74 7.73 1ohfB1 VAL 532 H 0.03 0.20 0.09 -0.55 8.24 8.02 1ohfB1 VAL 532 HA 0.02 0.22 1.04 -0.75 4.13 4.66 1ohfB1 VAL 532 HB 0.01 0.03 0.03 -0.04 2.12 2.15 1ohfB1 VAL 532 HG13 0.02 0.00 -0.11 -0.04 0.97 0.84 1ohfB1 VAL 532 HG23 0.02 0.01 -0.06 -0.04 0.95 0.88 1ohfB1 ASN 533 H -0.00 0.13 0.13 -0.55 8.53 8.25 1ohfB1 ASN 533 HA -0.01 0.01 0.33 -0.75 4.76 4.33 1ohfB1 ASN 533 HB2 -0.02 0.12 -0.04 -0.04 2.88 2.91 1ohfB1 ASN 533 HB3 -0.02 0.00 0.24 -0.04 2.79 2.97 1ohfB1 ASN 533 HD21 -0.00 -0.09 0.02 -0.04 7.03 6.91 1ohfB1 ASN 533 HD22 -0.01 0.51 0.11 -0.04 7.74 8.31 1ohfB1 THR 534 H -0.01 0.06 -0.16 -0.55 8.28 7.62 1ohfB1 THR 534 HA -0.15 0.51 1.24 -0.75 4.39 5.23 1ohfB1 THR 534 HB -0.05 0.12 -0.28 -0.04 4.32 4.08 1ohfB1 THR 534 HG23 0.06 -0.10 -0.13 -0.04 1.22 1.01 1ohfB1 PRO 535 HA 0.07 0.09 0.53 -0.51 4.44 4.62 1ohfB1 PRO 535 HB2 0.24 0.05 -0.00 -0.04 2.28 2.53 1ohfB1 PRO 535 HB3 0.12 0.03 0.11 -0.04 2.02 2.23 1ohfB1 PRO 535 HG2 -0.10 0.09 0.07 -0.04 2.03 2.05 1ohfB1 PRO 535 HG3 -0.05 0.02 0.03 -0.04 2.03 2.00 1ohfB1 PRO 535 HD2 -0.75 0.13 0.30 -0.04 3.68 3.32 1ohfB1 PRO 535 HD3 -0.23 0.34 0.39 -0.04 3.65 4.12 1ohfB1 PHE 536 H 0.02 0.16 -0.22 -0.55 8.34 7.76 1ohfB1 PHE 536 HA 0.40 0.15 0.52 -0.75 4.62 4.94 1ohfB1 PHE 536 HB2 0.23 0.07 -0.07 -0.04 3.15 3.33 1ohfB1 PHE 536 HB3 0.28 -0.01 -0.02 -0.04 3.06 3.26 1ohfB1 PHE 536 HD2 0.34 -0.04 -0.30 -0.04 7.28 7.24 1ohfB1 PHE 536 HE2 0.21 0.00 -0.06 -0.04 7.38 7.49 1ohfB1 PHE 536 HZ 0.14 0.19 0.01 -0.04 7.32 7.63 1ohfB1 GLY 537 H 0.16 0.22 -0.39 -0.55 8.43 7.87 1ohfB1 GLY 537 HA2 0.12 -0.00 0.26 -0.51 4.01 3.88 1ohfB1 GLY 537 HA3 0.04 0.08 0.24 -0.51 4.01 3.86 1ohfB1 GLN 538 H -0.11 0.14 -0.20 -0.55 8.47 7.76 1ohfB1 GLN 538 HA -0.16 0.08 0.38 -0.75 4.36 3.90 1ohfB1 GLN 538 HB2 -0.30 0.01 0.05 -0.04 2.15 1.87 1ohfB1 GLN 538 HB3 -0.22 -0.03 0.08 -0.04 2.02 1.82 1ohfB1 GLN 538 HG2 -0.65 0.01 0.00 -0.04 2.40 1.72 1ohfB1 GLN 538 HG3 -1.45 0.04 -0.14 -0.04 2.39 0.80 1ohfB1 GLN 538 HE21 -0.08 -0.03 0.02 -0.04 6.97 6.83 1ohfB1 GLN 538 HE22 -0.17 0.13 0.04 -0.04 7.69 7.65 1ohfB1 PHE 539 H -0.19 0.24 -0.23 -0.55 8.34 7.60 1ohfB1 PHE 539 HA 0.08 0.05 0.41 -0.75 4.62 4.42 1ohfB1 PHE 539 HB2 0.04 0.09 0.07 -0.04 3.15 3.31 1ohfB1 PHE 539 HB3 0.03 -0.04 0.16 -0.04 3.06 3.16 1ohfB1 PHE 539 HD2 0.07 0.02 0.05 -0.04 7.28 7.39 1ohfB1 PHE 539 HE2 0.06 0.03 0.01 -0.04 7.38 7.44 1ohfB1 PHE 539 HZ 0.04 -0.01 0.00 -0.04 7.32 7.30 1ohfB1 ALA 540 H 0.04 0.37 -0.52 -0.55 8.40 7.74 1ohfB1 ALA 540 HA 0.17 0.06 0.50 -0.75 4.34 4.31 1ohfB1 ALA 540 HB3 0.14 -0.03 -0.00 -0.04 1.41 1.48 1ohfB1 HIS 541 H 0.21 0.48 0.38 -0.55 8.41 8.93 1ohfB1 HIS 541 HA 0.06 0.15 0.80 -0.75 4.63 4.89 1ohfB1 HIS 541 HB2 0.04 0.04 0.12 -0.04 3.26 3.42 1ohfB1 HIS 541 HB3 0.04 -0.21 0.25 -0.04 3.20 3.24 1ohfB1 HIS 541 HD2 0.02 -0.08 0.07 -0.04 6.97 6.94 1ohfB1 HIS 541 HE1 0.07 -0.05 -0.04 -0.04 7.75 7.69 1ohfB1 SER 542 H 0.19 0.06 0.19 -0.55 8.46 8.35 1ohfB1 SER 542 HA 0.14 0.23 0.59 -0.75 4.49 4.69 1ohfB1 SER 542 HB2 0.10 -0.05 0.20 -0.04 3.95 4.15 1ohfB1 SER 542 HB3 0.08 -0.05 0.08 -0.04 3.93 4.00 1ohfB1 GLY 543 H 0.06 0.34 0.03 -0.55 8.43 8.31 1ohfB1 GLY 543 HA2 0.00 0.05 0.50 -0.51 4.01 4.06 1ohfB1 GLY 543 HA3 -0.01 0.19 0.20 -0.51 4.01 3.88 1ohfB1 LEU 544 H -0.06 0.08 0.07 -0.55 8.37 7.91 1ohfB1 LEU 544 HA -0.02 0.11 0.54 -0.75 4.35 4.23 1ohfB1 LEU 544 HB2 -0.12 0.10 -0.11 -0.04 1.64 1.47 1ohfB1 LEU 544 HB3 -0.07 0.05 -0.09 -0.04 1.64 1.48 1ohfB1 LEU 544 HG -0.06 0.00 -0.12 -0.04 1.64 1.42 1ohfB1 LEU 544 HD13 -0.08 -0.00 -0.39 -0.04 0.93 0.42 1ohfB1 LEU 544 HD23 -0.01 0.00 -0.08 -0.04 0.89 0.76 1ohfB1 LEU 545 H -0.01 0.07 0.11 -0.55 8.37 7.99 1ohfB1 LEU 545 HA -0.01 0.12 0.42 -0.75 4.35 4.12 1ohfB1 LEU 545 HB2 -0.01 -0.06 0.04 -0.04 1.64 1.56 1ohfB1 LEU 545 HB3 -0.02 0.05 0.03 -0.04 1.64 1.67 1ohfB1 LEU 545 HG 0.02 0.03 0.03 -0.04 1.64 1.69 1ohfB1 LEU 545 HD13 0.03 -0.00 0.02 -0.04 0.93 0.93 1ohfB1 LEU 545 HD23 0.03 0.02 -0.01 -0.04 0.89 0.90 1ohfB1 LYS 546 H -0.04 0.15 0.01 -0.55 8.42 7.99 1ohfB1 LYS 546 HA -0.09 0.23 0.09 -0.75 4.32 3.80 1ohfB1 LYS 546 HB2 -0.05 0.13 -0.17 -0.04 1.87 1.74 1ohfB1 LYS 546 HB3 -0.08 -0.05 0.06 -0.04 1.79 1.68 1ohfB1 LYS 546 HG2 -0.10 -0.21 -0.13 -0.04 1.46 0.98 1ohfB1 LYS 546 HG3 -0.07 0.04 0.02 -0.04 1.46 1.41 1ohfB1 LYS 546 HD2 -0.04 0.18 0.00 -0.04 1.69 1.80 1ohfB1 LYS 546 HD3 -0.06 -0.07 -0.02 -0.04 1.68 1.49 1ohfB1 LYS 546 HE2 -0.06 -0.10 -0.01 -0.04 2.99 2.78 1ohfB1 LYS 546 HE3 -0.04 0.05 0.01 -0.04 2.99 2.97 1ohfB1 ASN 547 H -0.09 0.76 0.20 -0.55 8.53 8.86 1ohfB1 ASN 547 HA -0.11 0.17 0.89 -0.75 4.76 4.95 1ohfB1 ASN 547 HB2 -0.05 0.07 -0.01 -0.04 2.88 2.84 1ohfB1 ASN 547 HB3 -0.04 0.02 0.25 -0.04 2.79 2.98 1ohfB1 ASN 547 HD21 -0.05 0.27 0.19 -0.04 7.03 7.41 1ohfB1 ASN 547 HD22 -0.03 -0.03 0.07 -0.04 7.74 7.71 1ohfB1 ASP 548 H -0.13 0.26 -0.13 -0.55 8.40 7.84 1ohfB1 ASP 548 HA -0.05 0.09 0.31 -0.75 4.63 4.22 1ohfB1 ASP 548 HB2 -0.15 0.03 0.08 -0.04 2.71 2.62 1ohfB1 ASP 548 HB3 -0.12 0.02 -0.07 -0.04 2.70 2.49 1ohfB1 GLU 549 H -0.11 0.06 -0.32 -0.55 8.60 7.69 1ohfB1 GLU 549 HA -0.07 0.12 0.33 -0.75 4.29 3.92 1ohfB1 GLU 549 HB2 -0.09 -0.10 0.06 -0.04 2.09 1.92 1ohfB1 GLU 549 HB3 -0.09 0.11 -0.05 -0.04 1.99 1.92 1ohfB1 GLU 549 HG2 -0.13 -0.07 -0.06 -0.04 2.34 2.04 1ohfB1 GLU 549 HG3 -0.10 0.01 -0.24 -0.04 2.34 1.97 1ohfB1 ILE 550 H -0.06 0.14 -0.03 -0.55 8.25 7.75 1ohfB1 ILE 550 HA -0.10 0.06 0.43 -0.75 4.18 3.82 1ohfB1 ILE 550 HB -0.03 0.04 0.04 -0.04 1.89 1.91 1ohfB1 ILE 550 HG12 0.01 0.00 0.12 -0.04 1.49 1.58 1ohfB1 ILE 550 HG13 0.15 0.11 -0.21 -0.04 1.21 1.23 1ohfB1 ILE 550 HG23 -0.18 -0.02 -0.03 -0.04 0.93 0.66 1ohfB1 ILE 550 HD13 0.18 -0.02 -0.06 -0.04 0.88 0.93 1ohfB1 LEU 551 H 0.04 0.34 -0.36 -0.55 8.37 7.84 1ohfB1 LEU 551 HA 0.27 0.05 0.40 -0.75 4.35 4.31 1ohfB1 LEU 551 HB2 0.01 0.02 0.08 -0.04 1.64 1.71 1ohfB1 LEU 551 HB3 0.06 0.04 -0.06 -0.04 1.64 1.63 1ohfB1 LEU 551 HG -0.02 -0.01 -0.10 -0.04 1.64 1.46 1ohfB1 LEU 551 HD13 -0.03 -0.01 -0.09 -0.04 0.93 0.76 1ohfB1 LEU 551 HD23 -0.06 -0.01 -0.31 -0.04 0.89 0.46 1ohfB1 CYS 552 H 0.03 0.52 -0.17 -0.55 8.50 8.34 1ohfB1 CYS 552 HA 0.06 0.08 0.55 -0.75 4.58 4.51 1ohfB1 CYS 552 HB2 -0.00 0.16 0.21 -0.04 2.97 3.29 1ohfB1 CYS 552 HB3 0.01 -0.03 -0.03 -0.04 2.97 2.88 1ohfB1 LEU 553 H 0.03 0.43 0.06 -0.55 8.37 8.34 1ohfB1 LEU 553 HA 0.05 0.04 0.38 -0.75 4.35 4.06 1ohfB1 LEU 553 HB2 -0.06 0.02 0.13 -0.04 1.64 1.69 1ohfB1 LEU 553 HB3 0.03 0.04 -0.05 -0.04 1.64 1.62 1ohfB1 LEU 553 HG -0.06 0.01 -0.01 -0.04 1.64 1.55 1ohfB1 LEU 553 HD13 -0.17 0.00 -0.11 -0.04 0.93 0.62 1ohfB1 LEU 553 HD23 0.03 0.00 0.01 -0.04 0.89 0.89 1ohfB1 ALA 554 H 0.19 0.50 -0.38 -0.55 8.40 8.17 1ohfB1 ALA 554 HA 0.19 0.02 0.37 -0.75 4.34 4.17 1ohfB1 ALA 554 HB3 0.23 0.04 0.07 -0.04 1.41 1.72 1ohfB1 ASP 555 H 0.17 0.38 -0.12 -0.55 8.40 8.29 1ohfB1 ASP 555 HA 0.18 0.05 0.41 -0.75 4.63 4.51 1ohfB1 ASP 555 HB2 0.08 0.05 0.21 -0.04 2.71 3.01 1ohfB1 ASP 555 HB3 0.06 -0.02 -0.00 -0.04 2.70 2.70 1ohfB1 ASP 556 H 0.08 0.65 -0.10 -0.55 8.40 8.49 1ohfB1 ASP 556 HA 0.05 0.01 0.40 -0.75 4.63 4.34 1ohfB1 ASP 556 HB2 0.06 0.08 0.15 -0.04 2.71 2.96 1ohfB1 ASP 556 HB3 0.05 -0.04 -0.00 -0.04 2.70 2.66 1ohfB1 LEU 557 H 0.10 0.59 -0.14 -0.55 8.37 8.37 1ohfB1 LEU 557 HA 0.13 -0.01 0.50 -0.75 4.35 4.22 1ohfB1 LEU 557 HB2 0.06 0.12 0.11 -0.04 1.64 1.89 1ohfB1 LEU 557 HB3 0.13 -0.06 0.04 -0.04 1.64 1.71 1ohfB1 LEU 557 HG 0.11 0.26 0.08 -0.04 1.64 2.06 1ohfB1 LEU 557 HD13 0.04 -0.03 -0.03 -0.04 0.93 0.87 1ohfB1 LEU 557 HD23 0.11 -0.03 -0.06 -0.04 0.89 0.86 1ohfB1 ALA 558 H 0.09 0.57 -0.11 -0.55 8.40 8.40 1ohfB1 ALA 558 HA -0.06 0.05 0.45 -0.75 4.34 4.02 1ohfB1 ALA 558 HB3 0.11 -0.02 0.08 -0.04 1.41 1.54 1ohfB1 THR 559 H 0.04 0.37 -0.31 -0.55 8.28 7.83 1ohfB1 THR 559 HA -0.01 0.07 0.56 -0.75 4.39 4.25 1ohfB1 THR 559 HB 0.02 0.07 0.14 -0.04 4.32 4.52 1ohfB1 THR 559 HG23 -0.00 -0.04 -0.08 -0.04 1.22 1.07 1ohfB1 ARG 560 H 0.03 0.27 -0.12 -0.55 8.46 8.09 1ohfB1 ARG 560 HA -0.00 0.01 0.47 -0.75 4.34 4.06 1ohfB1 ARG 560 HB2 0.06 0.12 0.17 -0.04 1.90 2.21 1ohfB1 ARG 560 HB3 0.08 0.00 0.13 -0.04 1.80 1.97 1ohfB1 ARG 560 HG2 0.02 -0.01 0.05 -0.04 1.67 1.69 1ohfB1 ARG 560 HG3 0.07 -0.06 0.01 -0.04 1.67 1.65 1ohfB1 ARG 560 HD2 0.09 -0.07 -0.03 -0.04 3.22 3.16 1ohfB1 ARG 560 HD3 0.13 -0.00 -0.06 -0.04 3.22 3.24 1ohfB1 LEU 561 H -0.00 0.58 0.02 -0.55 8.37 8.42 1ohfB1 LEU 561 HA -0.07 -0.04 0.49 -0.75 4.35 3.98 1ohfB1 LEU 561 HB2 -0.02 0.11 0.06 -0.04 1.64 1.76 1ohfB1 LEU 561 HB3 0.09 -0.02 -0.09 -0.04 1.64 1.58 1ohfB1 LEU 561 HG 0.04 0.02 0.09 -0.04 1.64 1.75 1ohfB1 LEU 561 HD13 0.04 -0.02 -0.05 -0.04 0.93 0.86 1ohfB1 LEU 561 HD23 -0.37 -0.03 -0.01 -0.04 0.89 0.45 1ohfB1 THR 562 H -0.12 0.09 0.19 -0.55 8.28 7.89 1ohfB1 THR 562 HA -0.17 0.13 0.66 -0.75 4.39 4.26 1ohfB1 THR 562 HB -0.18 0.27 0.16 -0.04 4.32 4.53 1ohfB1 THR 562 HG23 -0.11 0.00 0.12 -0.04 1.22 1.18 1ohfB1 GLY 563 H -0.30 0.22 0.14 -0.55 8.43 7.95 1ohfB1 GLY 563 HA2 -0.27 0.08 0.29 -0.51 4.01 3.60 1ohfB1 GLY 563 HA3 -0.48 0.15 0.45 -0.51 4.01 3.61 1ohfB1 VAL 564 H -0.62 0.65 -0.72 -0.55 8.24 7.00 1ohfB1 VAL 564 HA -0.24 0.22 1.05 -0.75 4.13 4.41 1ohfB1 VAL 564 HB -0.15 0.03 -0.01 -0.04 2.12 1.95 1ohfB1 VAL 564 HG13 0.14 -0.03 -0.11 -0.04 0.97 0.94 1ohfB1 VAL 564 HG23 -0.10 0.03 -0.43 -0.04 0.95 0.40 1ohfB1 TYR 565 H -0.02 0.54 0.30 -0.55 8.29 8.56 1ohfB1 TYR 565 HA 0.09 0.19 0.82 -0.75 4.56 4.91 1ohfB1 TYR 565 HB2 0.17 -0.01 -0.12 -0.04 3.06 3.06 1ohfB1 TYR 565 HB3 0.05 -0.09 0.10 -0.04 2.98 3.00 1ohfB1 TYR 565 HD2 -0.14 -0.03 -0.11 -0.04 7.15 6.83 1ohfB1 TYR 565 HE2 -0.22 -0.02 -0.08 -0.04 6.85 6.48 1ohfB1 GLY 566 H 0.23 0.16 0.10 -0.55 8.43 8.37 1ohfB1 GLY 566 HA2 0.15 0.30 0.64 -0.51 4.01 4.60 1ohfB1 GLY 566 HA3 0.16 0.02 0.32 -0.51 4.01 3.99 1ohfB1 ALA 567 H -0.10 0.66 -0.37 -0.55 8.40 8.04 1ohfB1 ALA 567 HA -0.08 0.11 -0.07 -0.75 4.34 3.55 1ohfB1 ALA 567 HB3 -0.10 -0.01 -0.47 -0.04 1.41 0.79 1ohfB1 THR 568 H -0.00 0.01 -0.52 -0.55 8.28 7.21 1ohfB1 THR 568 HA -0.04 0.09 0.33 -0.75 4.39 4.01 1ohfB1 THR 568 HB 0.03 -0.19 0.15 -0.04 4.32 4.27 1ohfB1 THR 568 HG23 0.04 0.03 -0.18 -0.04 1.22 1.08 1ohfB1 ASP 569 H -0.04 0.66 -0.66 -0.55 8.40 7.82 1ohfB1 ASP 569 HA -0.19 0.41 0.26 -0.75 4.63 4.36 1ohfB1 ASP 569 HB2 0.04 0.01 -0.02 -0.04 2.71 2.70 1ohfB1 ASP 569 HB3 -0.16 -0.08 0.02 -0.04 2.70 2.43 1ohfB1 ASN 570 H -0.25 0.44 -0.42 -0.55 8.53 7.75 1ohfB1 ASN 570 HA -0.87 0.09 0.50 -0.75 4.76 3.72 1ohfB1 ASN 570 HB2 -1.29 0.00 -0.05 -0.04 2.88 1.50 1ohfB1 ASN 570 HB3 -0.41 0.36 0.08 -0.04 2.79 2.78 1ohfB1 ASN 570 HD21 -0.27 0.01 -0.12 -0.04 7.03 6.61 1ohfB1 ASN 570 HD22 -0.43 -0.09 -0.02 -0.04 7.74 7.15 1ohfB1 PHE 571 HA -0.03 -0.06 0.23 -0.75 4.62 4.01 1ohfB1 PHE 571 HB2 -0.03 -0.02 0.02 -0.04 3.15 3.08 1ohfB1 PHE 571 HB3 -0.02 -0.03 0.06 -0.04 3.06 3.03 1ohfB1 PHE 571 HD2 -0.03 0.01 -0.08 -0.04 7.28 7.14 1ohfB1 PHE 571 HE2 -0.02 0.02 -0.07 -0.04 7.38 7.27 1ohfB1 PHE 571 HZ -0.02 -0.01 -0.04 -0.04 7.32 7.21 1ohfB1 ALA 572 H 0.04 0.05 -0.20 -0.55 8.40 7.75 1ohfB1 ALA 572 HA -0.23 -0.09 -0.16 -0.75 4.34 3.10 1ohfB1 ALA 572 HB3 -0.07 0.01 -0.07 -0.04 1.41 1.24 1ohfB1 ALA 573 H -0.28 0.41 0.19 -0.55 8.40 8.17 1ohfB1 ALA 573 HA -0.24 -0.08 0.35 -0.75 4.34 3.62 1ohfB1 ALA 573 HB3 -0.14 0.07 0.03 -0.04 1.41 1.34 1ohfB1 ALA 574 H -0.62 0.36 -0.09 -0.55 8.40 7.50 1ohfB1 ALA 574 HA -0.93 0.05 0.35 -0.75 4.34 3.05 1ohfB1 ALA 574 HB3 -0.65 0.10 0.09 -0.04 1.41 0.91 1ohfB1 VAL 575 H -0.31 0.19 -0.15 -0.55 8.24 7.42 1ohfB1 VAL 575 HA -0.20 0.09 0.36 -0.75 4.13 3.63 1ohfB1 VAL 575 HB -0.22 -0.08 -0.00 -0.04 2.12 1.78 1ohfB1 VAL 575 HG13 -0.27 0.06 -0.09 -0.04 0.97 0.63 1ohfB1 VAL 575 HG23 -0.66 0.04 0.02 -0.04 0.95 0.31 1ohfB1 LEU 576 H -0.15 0.10 -0.33 -0.55 8.37 7.45 1ohfB1 LEU 576 HA 0.05 0.06 0.37 -0.75 4.35 4.07 1ohfB1 LEU 576 HB2 -0.16 0.15 -0.04 -0.04 1.64 1.55 1ohfB1 LEU 576 HB3 -0.22 -0.02 -0.04 -0.04 1.64 1.32 1ohfB1 LEU 576 HG -0.10 0.02 -0.13 -0.04 1.64 1.39 1ohfB1 LEU 576 HD13 -0.18 -0.02 -0.21 -0.04 0.93 0.48 1ohfB1 LEU 576 HD23 -0.17 0.03 -0.12 -0.04 0.89 0.59 1ohfB1 ALA 577 H -0.04 0.50 -0.27 -0.55 8.40 8.05 1ohfB1 ALA 577 HA 0.06 0.00 0.40 -0.75 4.34 4.05 1ohfB1 ALA 577 HB3 0.19 0.06 0.09 -0.04 1.41 1.72 1ohfB1 PHE 578 H 0.18 0.48 -0.21 -0.55 8.34 8.23 1ohfB1 PHE 578 HA 0.03 -0.01 0.38 -0.75 4.62 4.27 1ohfB1 PHE 578 HB2 -0.01 0.01 0.11 -0.04 3.15 3.22 1ohfB1 PHE 578 HB3 -0.05 0.26 0.20 -0.04 3.06 3.43 1ohfB1 PHE 578 HD2 -0.01 0.02 -0.03 -0.04 7.28 7.22 1ohfB1 PHE 578 HE2 0.01 0.01 -0.03 -0.04 7.38 7.33 1ohfB1 PHE 578 HZ 0.01 0.01 -0.03 -0.04 7.32 7.27 1ohfB1 ALA 579 H 0.15 0.53 -0.05 -0.55 8.40 8.48 1ohfB1 ALA 579 HA -0.08 0.00 0.35 -0.75 4.34 3.86 1ohfB1 ALA 579 HB3 -0.06 0.01 0.03 -0.04 1.41 1.35 1ohfB1 ALA 580 H 0.19 0.86 -0.23 -0.55 8.40 8.67 1ohfB1 ALA 580 HA 0.39 -0.05 0.41 -0.75 4.34 4.34 1ohfB1 ALA 580 HB3 0.10 0.02 0.09 -0.04 1.41 1.58 1ohfB1 ASN 581 H 0.01 0.62 -0.09 -0.55 8.53 8.53 1ohfB1 ASN 581 HA -0.00 -0.02 0.44 -0.75 4.76 4.43 1ohfB1 ASN 581 HB2 -0.08 0.14 0.17 -0.04 2.88 3.07 1ohfB1 ASN 581 HB3 -0.04 -0.07 -0.01 -0.04 2.79 2.64 1ohfB1 ASN 581 HD21 0.06 -0.07 -0.04 -0.04 7.03 6.93 1ohfB1 ASN 581 HD22 0.06 0.01 -0.06 -0.04 7.74 7.70 1ohfB1 MET 582 H -0.22 0.64 -0.06 -0.55 8.47 8.28 1ohfB1 MET 582 HA -0.14 -0.00 0.37 -0.75 4.52 3.99 1ohfB1 MET 582 HB2 -0.23 0.13 0.15 -0.04 2.15 2.15 1ohfB1 MET 582 HB3 -0.12 -0.05 -0.04 -0.04 2.03 1.78 1ohfB1 MET 582 HG2 -0.88 0.08 0.03 -0.04 2.63 1.82 1ohfB1 MET 582 HG3 -0.49 -0.00 -0.02 -0.04 2.56 2.00 1ohfB1 MET 582 HE3 -0.05 -0.00 -0.02 -0.04 2.10 1.99 1ohfB1 LEU 583 H -0.01 0.60 -0.27 -0.55 8.37 8.15 1ohfB1 LEU 583 HA -0.13 -0.03 0.36 -0.75 4.35 3.80 1ohfB1 LEU 583 HB2 0.00 0.27 0.15 -0.04 1.64 2.02 1ohfB1 LEU 583 HB3 0.00 0.08 0.13 -0.04 1.64 1.82 1ohfB1 LEU 583 HG -0.69 -0.04 -0.02 -0.04 1.64 0.85 1ohfB1 LEU 583 HD13 -0.17 -0.01 -0.06 -0.04 0.93 0.65 1ohfB1 LEU 583 HD23 -0.17 -0.03 -0.12 -0.04 0.89 0.53 1ohfB1 THR 584 H -0.00 0.65 -0.00 -0.55 8.28 8.37 1ohfB1 THR 584 HA -0.02 -0.01 0.42 -0.75 4.39 4.03 1ohfB1 THR 584 HB -0.00 -0.07 0.09 -0.04 4.32 4.31 1ohfB1 THR 584 HG23 0.03 0.11 0.08 -0.04 1.22 1.40 1ohfB1 SER 585 H -0.04 0.63 -0.23 -0.55 8.46 8.28 1ohfB1 SER 585 HA -0.02 0.04 0.67 -0.75 4.49 4.42 1ohfB1 SER 585 HB2 -0.02 -0.06 0.09 -0.04 3.95 3.91 1ohfB1 SER 585 HB3 -0.03 0.01 0.07 -0.04 3.93 3.94 1ohfB1 VAL 586 H -0.05 0.46 -0.21 -0.55 8.24 7.89 1ohfB1 VAL 586 HA -0.04 0.05 0.56 -0.75 4.13 3.95 1ohfB1 VAL 586 HB -0.07 0.13 0.17 -0.04 2.12 2.31 1ohfB1 VAL 586 HG13 -0.05 -0.03 -0.04 -0.04 0.97 0.80 1ohfB1 VAL 586 HG23 -0.05 0.03 0.03 -0.04 0.95 0.93 1ohfB1 LEU 587 H -0.04 0.26 -0.36 -0.55 8.37 7.68 1ohfB1 LEU 587 HA -0.04 0.01 0.48 -0.75 4.35 4.06 1ohfB1 LEU 587 HB2 -0.02 0.21 0.21 -0.04 1.64 1.99 1ohfB1 LEU 587 HB3 -0.02 -0.02 0.00 -0.04 1.64 1.56 1ohfB1 LEU 587 HG -0.06 0.25 0.01 -0.04 1.64 1.81 1ohfB1 LEU 587 HD13 -0.02 -0.03 -0.02 -0.04 0.93 0.82 1ohfB1 LEU 587 HD23 -0.05 -0.03 -0.04 -0.04 0.89 0.73 1ohfB1 LYS 588 H -0.02 0.41 -0.04 -0.55 8.42 8.22 1ohfB1 LYS 588 HA -0.01 0.02 0.36 -0.75 4.32 3.93 1ohfB1 LYS 588 HB2 -0.01 0.11 0.13 -0.04 1.87 2.06 1ohfB1 LYS 588 HB3 -0.01 -0.04 0.01 -0.04 1.79 1.71 1ohfB1 LYS 588 HG2 -0.01 -0.05 0.07 -0.04 1.46 1.43 1ohfB1 LYS 588 HG3 -0.01 0.21 0.16 -0.04 1.46 1.77 1ohfB1 LYS 588 HD2 -0.01 -0.00 0.03 -0.04 1.69 1.67 1ohfB1 LYS 588 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.62 1ohfB1 LYS 588 HE2 -0.00 -0.03 0.00 -0.04 2.99 2.92 1ohfB1 LYS 588 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.94 1ohfB1 SER 589 H -0.02 0.26 -0.63 -0.55 8.46 7.52 1ohfB1 SER 589 HA -0.01 -0.06 0.30 -0.75 4.49 3.96 1ohfB1 SER 589 HB2 -0.02 -0.02 0.14 -0.04 3.95 4.01 1ohfB1 SER 589 HB3 -0.03 0.53 0.10 -0.04 3.93 4.50 1ohfB1 GLU 590 H -0.02 0.51 -0.53 -0.55 8.60 8.02 1ohfB1 GLU 590 HA -0.01 0.08 0.50 -0.75 4.29 4.10 1ohfB1 GLU 590 HB2 -0.02 -0.01 0.11 -0.04 2.09 2.14 1ohfB1 GLU 590 HB3 -0.02 -0.04 0.09 -0.04 1.99 1.99 1ohfB1 GLU 590 HG2 -0.03 -0.00 0.02 -0.04 2.34 2.29 1ohfB1 GLU 590 HG3 -0.03 0.23 0.19 -0.04 2.34 2.69