============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 71 rings ring int. center anis. iso. TRP 1 1.040 -22.637 50.321 -18.491 -99.200 -91.000 TRP6 1 1.020 -22.982 51.841 -16.708 -99.200 -91.000 TRP 3 1.040 -23.672 55.868 -13.791 -99.200 -91.000 TRP6 3 1.020 -25.120 54.447 -12.593 -99.200 -91.000 TYR 6 0.840 -27.860 49.845 -15.820 -99.200 -91.000 PHE 20 1.000 -25.086 59.349 -2.693 -99.200 -91.000 HIS 28 0.900 -14.811 70.299 -5.669 -99.200 -91.000 PHE 33 1.000 -3.168 61.105 1.136 -99.200 -91.000 HIS 45 0.900 -7.068 44.502 16.465 -99.200 -91.000 TYR 48 0.840 -4.712 56.481 16.349 -99.200 -91.000 PHE 49 1.000 -0.676 49.022 13.868 -99.200 -91.000 TYR 59 0.840 -10.981 62.403 -3.077 -99.200 -91.000 HIS 64 0.900 2.969 47.350 3.526 -99.200 -91.000 PHE 65 1.000 -1.928 48.087 8.997 -99.200 -91.000 TYR 68 0.840 3.367 44.753 11.550 -99.200 -91.000 HIS 72 0.900 -1.742 41.697 8.068 -99.200 -91.000 PHE 74 1.000 -5.937 50.492 6.014 -99.200 -91.000 TRP 75 1.040 -7.954 49.193 -1.937 -99.200 -91.000 TRP6 75 1.020 -7.041 50.527 -3.628 -99.200 -91.000 HIS 84 0.900 -5.684 61.319 12.153 -99.200 -91.000 TRP 88 1.040 -3.348 63.536 14.583 -99.200 -91.000 TRP6 88 1.020 -3.960 61.447 15.476 -99.200 -91.000 PHE 89 1.000 3.563 59.228 17.599 -99.200 -91.000 HIS 94 0.900 -4.915 60.405 19.408 -99.200 -91.000 TYR 102 0.840 11.720 51.611 14.492 -99.200 -91.000 PHE 107 1.000 8.387 56.206 14.236 -99.200 -91.000 TRP 109 1.040 6.471 60.290 12.322 -99.200 -91.000 TRP6 109 1.020 6.215 59.221 10.230 -99.200 -91.000 TYR 112 0.840 10.079 54.676 9.644 -99.200 -91.000 HIS 124 0.900 -0.693 70.295 0.841 -99.200 -91.000 PHE 126 1.000 -2.589 63.237 6.083 -99.200 -91.000 HIS 131 0.900 -4.298 71.480 12.767 -99.200 -91.000 PHE 138 1.000 -21.313 62.156 22.538 -99.200 -91.000 PHE 166 1.000 -18.621 60.215 20.049 -99.200 -91.000 HIS 169 0.900 -13.151 49.544 24.908 -99.200 -91.000 PHE 170 1.000 -19.746 48.063 22.030 -99.200 -91.000 TRP 173 1.040 -17.369 42.815 25.440 -99.200 -91.000 TRP6 173 1.020 -17.543 40.606 24.632 -99.200 -91.000 TYR 177 0.840 -16.866 42.228 19.470 -99.200 -91.000 TYR 179 0.840 -20.103 51.686 17.093 -99.200 -91.000 TRP 180 1.040 -12.556 55.793 15.217 -99.200 -91.000 TRP6 180 1.020 -11.764 57.633 16.460 -99.200 -91.000 TYR 187 0.840 -25.860 52.205 14.001 -99.200 -91.000 HIS 189 0.900 -29.830 54.708 21.671 -99.200 -91.000 TRP 193 1.040 -32.428 55.164 24.495 -99.200 -91.000 TRP6 193 1.020 -32.467 53.083 23.410 -99.200 -91.000 TYR 207 0.840 -20.315 44.560 36.699 -99.200 -91.000 PHE 213 1.000 -23.715 47.495 34.689 -99.200 -91.000 TRP 215 1.040 -25.827 52.394 32.775 -99.200 -91.000 TRP6 215 1.020 -23.601 52.659 31.985 -99.200 -91.000 TYR 218 0.840 -19.074 49.842 34.717 -99.200 -91.000 TRP 230 1.040 -26.197 68.518 27.683 -99.200 -91.000 TRP6 230 1.020 -24.584 69.127 26.083 -99.200 -91.000 PHE 232 1.000 -25.811 60.303 24.061 -99.200 -91.000 HIS 238 0.900 -31.840 56.202 3.982 -99.200 -91.000 PHE 240 1.000 -28.965 57.360 -0.337 -99.200 -91.000 HIS 267 0.900 -31.092 56.636 11.415 -99.200 -91.000 HIS 272 0.900 -29.056 43.099 -6.778 -99.200 -91.000 PHE 273 1.000 -21.979 45.363 -5.068 -99.200 -91.000 TRP 276 1.040 -22.396 41.354 -9.920 -99.200 -91.000 TRP6 276 1.020 -20.621 39.788 -9.974 -99.200 -91.000 HIS 278 0.900 -31.804 40.684 -5.783 -99.200 -91.000 TYR 280 0.840 -21.950 37.363 -4.658 -99.200 -91.000 PHE 282 1.000 -22.963 45.818 0.490 -99.200 -91.000 TRP 283 1.040 -29.917 45.010 5.413 -99.200 -91.000 TRP6 283 1.020 -31.487 46.718 5.062 -99.200 -91.000 HIS 288 0.900 -18.999 52.177 4.739 -99.200 -91.000 HIS 292 0.900 -18.030 57.015 -2.969 -99.200 -91.000 TRP 296 1.040 -17.073 59.578 -5.699 -99.200 -91.000 TRP6 296 1.020 -15.441 57.914 -5.287 -99.200 -91.000 HIS 302 0.900 -12.070 53.152 -8.322 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oz3A1 TRP 206 HA -0.07 -0.12 0.23 -0.75 4.62 3.91 1oz3A1 TRP 206 HB2 -0.10 0.02 0.06 -0.04 3.23 3.17 1oz3A1 TRP 206 HB3 -0.12 -0.00 -0.00 -0.04 3.23 3.06 1oz3A1 TRP 206 HD1 -0.14 0.02 0.02 -0.04 7.22 7.08 1oz3A1 TRP 206 HE1 -0.45 0.03 0.01 -0.04 10.20 9.76 1oz3A1 TRP 206 HE3 -0.27 -0.01 -0.43 -0.04 7.59 6.84 1oz3A1 TRP 206 HZ2 -1.57 0.03 -0.00 -0.04 7.44 5.85 1oz3A1 TRP 206 HZ3 -1.25 -0.10 -0.19 -0.04 7.13 5.55 1oz3A1 TRP 206 HH2 -2.35 0.00 -0.05 -0.04 7.19 4.75 1oz3A1 SER 207 H -0.85 0.20 0.15 -0.55 8.46 7.41 1oz3A1 SER 207 HA -0.08 0.18 0.58 -0.75 4.49 4.41 1oz3A1 SER 207 HB2 -0.04 -0.05 0.17 -0.04 3.95 3.99 1oz3A1 SER 207 HB3 -0.07 0.21 -0.08 -0.04 3.93 3.96 1oz3A1 TRP 208 H 0.08 0.21 0.12 -0.55 7.97 7.83 1oz3A1 TRP 208 HA -0.30 0.14 0.60 -0.75 4.62 4.31 1oz3A1 TRP 208 HB2 0.05 -0.01 0.12 -0.04 3.23 3.35 1oz3A1 TRP 208 HB3 0.06 0.08 -0.09 -0.04 3.23 3.24 1oz3A1 TRP 208 HD1 0.22 0.02 0.02 -0.04 7.22 7.44 1oz3A1 TRP 208 HE1 0.23 -0.07 0.01 -0.04 10.20 10.33 1oz3A1 TRP 208 HE3 0.25 -0.05 -0.00 -0.04 7.59 7.75 1oz3A1 TRP 208 HZ2 0.17 0.05 -0.12 -0.04 7.44 7.50 1oz3A1 TRP 208 HZ3 0.38 0.08 -0.03 -0.04 7.13 7.52 1oz3A1 TRP 208 HH2 0.23 0.12 0.09 -0.04 7.19 7.60 1oz3A1 GLU 209 H 0.11 0.12 -0.01 -0.55 8.60 8.27 1oz3A1 GLU 209 HA 0.08 0.13 0.44 -0.75 4.29 4.18 1oz3A1 GLU 209 HB2 0.01 0.08 -0.01 -0.04 2.09 2.12 1oz3A1 GLU 209 HB3 0.04 0.04 0.09 -0.04 1.99 2.13 1oz3A1 GLU 209 HG2 -0.00 -0.09 0.08 -0.04 2.34 2.28 1oz3A1 GLU 209 HG3 -0.05 -0.06 0.00 -0.04 2.34 2.20 1oz3A1 SER 210 H -0.15 0.05 -0.27 -0.55 8.46 7.54 1oz3A1 SER 210 HA -0.07 0.08 0.29 -0.75 4.49 4.03 1oz3A1 SER 210 HB2 -0.29 0.06 0.04 -0.04 3.95 3.72 1oz3A1 SER 210 HB3 -0.12 0.04 0.06 -0.04 3.93 3.86 1oz3A1 TYR 211 H -0.29 0.29 -0.32 -0.55 8.29 7.41 1oz3A1 TYR 211 HA -0.17 0.04 0.50 -0.75 4.56 4.19 1oz3A1 TYR 211 HB2 -0.91 0.08 0.17 -0.04 3.06 2.36 1oz3A1 TYR 211 HB3 -0.25 0.07 0.18 -0.04 2.98 2.94 1oz3A1 TYR 211 HD2 0.12 -0.00 -0.01 -0.04 7.15 7.21 1oz3A1 TYR 211 HE2 0.19 0.02 -0.04 -0.04 6.85 6.97 1oz3A1 LEU 212 H 0.12 0.66 -0.02 -0.55 8.37 8.58 1oz3A1 LEU 212 HA 0.01 -0.01 0.30 -0.75 4.35 3.89 1oz3A1 LEU 212 HB2 0.09 0.07 0.10 -0.04 1.64 1.85 1oz3A1 LEU 212 HB3 0.07 0.15 0.12 -0.04 1.64 1.95 1oz3A1 LEU 212 HG 0.43 0.17 -0.00 -0.04 1.64 2.20 1oz3A1 LEU 212 HD13 0.11 -0.03 -0.06 -0.04 0.93 0.91 1oz3A1 LEU 212 HD23 0.31 -0.01 -0.30 -0.04 0.89 0.86 1oz3A1 GLU 213 H -0.05 0.16 -1.17 -0.55 8.60 7.00 1oz3A1 GLU 213 HA -0.02 0.14 0.73 -0.75 4.29 4.38 1oz3A1 GLU 213 HB2 -0.04 0.25 0.21 -0.04 2.09 2.46 1oz3A1 GLU 213 HB3 -0.03 -0.05 -0.02 -0.04 1.99 1.85 1oz3A1 GLU 213 HG2 -0.01 0.16 -0.09 -0.04 2.34 2.36 1oz3A1 GLU 213 HG3 -0.02 -0.10 -0.06 -0.04 2.34 2.12 1oz3A1 GLU 214 H -0.06 0.42 0.21 -0.55 8.60 8.61 1oz3A1 GLU 214 HA -0.03 0.09 0.61 -0.75 4.29 4.20 1oz3A1 GLU 214 HB2 -0.01 -0.03 0.15 -0.04 2.09 2.16 1oz3A1 GLU 214 HB3 -0.02 -0.02 0.16 -0.04 1.99 2.07 1oz3A1 GLU 214 HG2 -0.06 0.10 0.18 -0.04 2.34 2.52 1oz3A1 GLU 214 HG3 -0.04 0.01 -0.18 -0.04 2.34 2.08 1oz3A1 GLN 215 H -0.15 0.22 -0.39 -0.55 8.47 7.61 1oz3A1 GLN 215 HA -0.09 0.17 0.81 -0.75 4.36 4.49 1oz3A1 GLN 215 HB2 -0.37 0.05 -0.01 -0.04 2.15 1.77 1oz3A1 GLN 215 HB3 -0.18 -0.01 0.00 -0.04 2.02 1.79 1oz3A1 GLN 215 HG2 -0.48 -0.03 -0.15 -0.04 2.40 1.69 1oz3A1 GLN 215 HG3 -1.05 -0.06 -0.06 -0.04 2.39 1.17 1oz3A1 GLN 215 HE21 0.07 -0.03 -0.04 -0.04 6.97 6.93 1oz3A1 GLN 215 HE22 0.12 -0.03 -0.06 -0.04 7.69 7.67 1oz3A1 LYS 216 H -0.05 0.10 -0.49 -0.55 8.42 7.42 1oz3A1 LYS 216 HA -0.02 0.11 0.39 -0.75 4.32 4.05 1oz3A1 LYS 216 HB2 -0.01 0.10 0.05 -0.04 1.87 1.97 1oz3A1 LYS 216 HB3 -0.01 -0.07 0.24 -0.04 1.79 1.92 1oz3A1 LYS 216 HG2 -0.01 -0.04 0.09 -0.04 1.46 1.47 1oz3A1 LYS 216 HG3 -0.02 0.14 -0.02 -0.04 1.46 1.52 1oz3A1 LYS 216 HD2 -0.01 0.01 -0.05 -0.04 1.69 1.60 1oz3A1 LYS 216 HD3 -0.00 -0.06 0.02 -0.04 1.68 1.60 1oz3A1 LYS 216 HE2 -0.01 -0.07 0.00 -0.04 2.99 2.87 1oz3A1 LYS 216 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.96 1oz3A1 ALA 217 H -0.01 0.29 0.07 -0.55 8.40 8.19 1oz3A1 ALA 217 HA 0.02 0.22 0.84 -0.75 4.34 4.67 1oz3A1 ALA 217 HB3 0.02 0.02 -0.05 -0.04 1.41 1.36 1oz3A1 ILE 218 H 0.07 0.40 0.17 -0.55 8.25 8.34 1oz3A1 ILE 218 HA 0.05 0.06 0.83 -0.75 4.18 4.36 1oz3A1 ILE 218 HB 0.04 0.03 -0.05 -0.04 1.89 1.87 1oz3A1 ILE 218 HG12 0.02 -0.02 -0.54 -0.04 1.49 0.91 1oz3A1 ILE 218 HG13 0.02 -0.03 -0.12 -0.04 1.21 1.05 1oz3A1 ILE 218 HG23 0.02 0.03 -0.05 -0.04 0.93 0.89 1oz3A1 ILE 218 HD13 0.02 0.06 -0.00 -0.04 0.88 0.91 1oz3A1 THR 219 H 0.00 0.05 0.13 -0.55 8.28 7.91 1oz3A1 THR 219 HA -0.00 0.39 1.05 -0.75 4.39 5.07 1oz3A1 THR 219 HB -0.20 0.11 0.12 -0.04 4.32 4.31 1oz3A1 THR 219 HG23 -0.41 -0.04 -0.05 -0.04 1.22 0.67 1oz3A1 ALA 220 H 0.08 0.63 0.33 -0.55 8.40 8.89 1oz3A1 ALA 220 HA 0.02 0.04 0.57 -0.75 4.34 4.21 1oz3A1 ALA 220 HB3 0.22 -0.02 0.09 -0.04 1.41 1.66 1oz3A1 PRO 221 HA 0.02 0.04 0.57 -0.51 4.44 4.56 1oz3A1 PRO 221 HB2 -0.02 -0.13 -0.00 -0.04 2.28 2.09 1oz3A1 PRO 221 HB3 -0.01 0.04 0.14 -0.04 2.02 2.15 1oz3A1 PRO 221 HG2 -0.09 0.01 0.08 -0.04 2.03 2.00 1oz3A1 PRO 221 HG3 -0.04 0.06 0.10 -0.04 2.03 2.12 1oz3A1 PRO 221 HD2 -0.07 0.06 0.27 -0.04 3.68 3.90 1oz3A1 PRO 221 HD3 -0.02 0.31 0.28 -0.04 3.65 4.18 1oz3A1 VAL 222 H 0.03 0.14 0.19 -0.55 8.24 8.05 1oz3A1 VAL 222 HA 0.16 0.12 0.40 -0.75 4.13 4.05 1oz3A1 VAL 222 HB 0.02 0.05 0.03 -0.04 2.12 2.18 1oz3A1 VAL 222 HG13 -0.03 0.01 0.09 -0.04 0.97 1.01 1oz3A1 VAL 222 HG23 0.02 -0.00 0.03 -0.04 0.95 0.96 1oz3A1 SER 223 H 0.03 0.02 -0.24 -0.55 8.46 7.72 1oz3A1 SER 223 HA 0.04 0.10 0.28 -0.75 4.49 4.16 1oz3A1 SER 223 HB2 -0.00 0.03 0.07 -0.04 3.95 4.01 1oz3A1 SER 223 HB3 0.01 -0.06 0.07 -0.04 3.93 3.90 1oz3A1 LEU 224 H -0.04 0.45 -0.57 -0.55 8.37 7.66 1oz3A1 LEU 224 HA -0.24 0.03 0.40 -0.75 4.35 3.78 1oz3A1 LEU 224 HB2 -0.81 0.17 -0.04 -0.04 1.64 0.92 1oz3A1 LEU 224 HB3 -1.43 -0.11 -0.03 -0.04 1.64 0.04 1oz3A1 LEU 224 HG -0.26 -0.04 -0.03 -0.04 1.64 1.27 1oz3A1 LEU 224 HD13 -0.48 -0.02 -0.13 -0.04 0.93 0.25 1oz3A1 LEU 224 HD23 -0.22 -0.04 -0.11 -0.04 0.89 0.48 1oz3A1 PHE 225 H 0.21 0.42 -0.24 -0.55 8.34 8.17 1oz3A1 PHE 225 HA 0.11 0.10 0.50 -0.75 4.62 4.58 1oz3A1 PHE 225 HB2 0.02 0.12 0.04 -0.04 3.15 3.29 1oz3A1 PHE 225 HB3 0.04 0.02 -0.04 -0.04 3.06 3.04 1oz3A1 PHE 225 HD2 0.01 0.09 -0.07 -0.04 7.28 7.27 1oz3A1 PHE 225 HE2 0.01 0.04 -0.33 -0.04 7.38 7.05 1oz3A1 PHE 225 HZ 0.13 -0.01 -0.27 -0.04 7.32 7.13 1oz3A1 GLN 226 H 0.19 0.17 0.15 -0.55 8.47 8.43 1oz3A1 GLN 226 HA 0.09 0.13 0.65 -0.75 4.36 4.47 1oz3A1 GLN 226 HB2 0.09 -0.10 0.06 -0.04 2.15 2.17 1oz3A1 GLN 226 HB3 0.07 -0.05 0.10 -0.04 2.02 2.10 1oz3A1 GLN 226 HG2 0.10 0.07 0.14 -0.04 2.40 2.67 1oz3A1 GLN 226 HG3 0.06 0.06 0.09 -0.04 2.39 2.55 1oz3A1 GLN 226 HE21 0.06 0.03 -0.01 -0.04 6.97 7.01 1oz3A1 GLN 226 HE22 0.08 0.03 -0.01 -0.04 7.69 7.74 1oz3A1 ASP 227 H 0.07 0.18 0.16 -0.55 8.40 8.27 1oz3A1 ASP 227 HA 0.06 0.08 0.36 -0.75 4.63 4.38 1oz3A1 ASP 227 HB2 0.06 -0.03 0.15 -0.04 2.71 2.85 1oz3A1 ASP 227 HB3 0.05 0.02 0.03 -0.04 2.70 2.76 1oz3A1 SER 228 H 0.08 0.07 -0.20 -0.55 8.46 7.86 1oz3A1 SER 228 HA 0.11 0.06 0.42 -0.75 4.49 4.32 1oz3A1 SER 228 HB2 0.09 0.08 0.05 -0.04 3.95 4.13 1oz3A1 SER 228 HB3 0.07 -0.03 0.09 -0.04 3.93 4.02 1oz3A1 GLN 229 H 0.10 0.21 -0.25 -0.55 8.47 7.98 1oz3A1 GLN 229 HA 0.08 0.16 0.69 -0.75 4.36 4.53 1oz3A1 GLN 229 HB2 0.19 -0.04 0.07 -0.04 2.15 2.32 1oz3A1 GLN 229 HB3 -0.03 0.18 0.14 -0.04 2.02 2.27 1oz3A1 GLN 229 HG2 -0.05 0.15 -0.00 -0.04 2.40 2.45 1oz3A1 GLN 229 HG3 0.06 -0.17 -0.03 -0.04 2.39 2.20 1oz3A1 GLN 229 HE21 0.04 0.38 0.08 -0.04 6.97 7.43 1oz3A1 GLN 229 HE22 0.00 0.50 -0.14 -0.04 7.69 8.01 1oz3A1 ALA 230 H 0.08 0.29 -0.22 -0.55 8.40 8.02 1oz3A1 ALA 230 HA -0.03 0.10 0.58 -0.75 4.34 4.24 1oz3A1 ALA 230 HB3 0.01 -0.03 0.00 -0.04 1.41 1.35 1oz3A1 VAL 231 H 0.09 0.33 -0.05 -0.55 8.24 8.06 1oz3A1 VAL 231 HA -0.17 -0.12 0.17 -0.75 4.13 3.26 1oz3A1 VAL 231 HB -0.06 0.07 0.10 -0.04 2.12 2.19 1oz3A1 VAL 231 HG13 0.02 0.03 0.04 -0.04 0.97 1.02 1oz3A1 VAL 231 HG23 -0.42 -0.05 -0.04 -0.04 0.95 0.39 1oz3A1 THR 232 H -0.28 0.02 0.21 -0.55 8.28 7.68 1oz3A1 THR 232 HA -0.45 0.33 1.09 -0.75 4.39 4.60 1oz3A1 THR 232 HB -0.32 0.03 0.01 -0.04 4.32 4.00 1oz3A1 THR 232 HG23 -0.17 0.07 -0.07 -0.04 1.22 1.02 1oz3A1 HIS 233 H -0.50 0.01 0.06 -0.55 8.41 7.43 1oz3A1 HIS 233 HA -0.12 0.25 0.46 -0.75 4.63 4.47 1oz3A1 HIS 233 HB2 -0.05 0.01 0.13 -0.04 3.26 3.32 1oz3A1 HIS 233 HB3 -0.06 -0.02 0.03 -0.04 3.20 3.10 1oz3A1 HIS 233 HD2 -0.02 -0.00 0.00 -0.04 6.97 6.90 1oz3A1 HIS 233 HE1 -0.00 0.02 -0.08 -0.04 7.75 7.64 1oz3A1 ASN 234 H -0.20 0.08 -0.38 -0.55 8.53 7.49 1oz3A1 ASN 234 HA 0.11 0.07 0.67 -0.75 4.76 4.86 1oz3A1 ASN 234 HB2 -0.18 0.02 -0.08 -0.04 2.88 2.61 1oz3A1 ASN 234 HB3 0.16 0.12 -0.06 -0.04 2.79 2.96 1oz3A1 ASN 234 HD21 0.10 -0.02 -0.05 -0.04 7.03 7.01 1oz3A1 ASN 234 HD22 0.07 0.06 -0.07 -0.04 7.74 7.77 1oz3A1 LYS 235 H 0.07 0.08 0.12 -0.55 8.42 8.13 1oz3A1 LYS 235 HA 0.05 0.21 0.62 -0.75 4.32 4.45 1oz3A1 LYS 235 HB2 0.03 -0.06 0.03 -0.04 1.87 1.84 1oz3A1 LYS 235 HB3 0.03 0.06 -0.07 -0.04 1.79 1.77 1oz3A1 LYS 235 HG2 0.00 0.08 -0.08 -0.04 1.46 1.42 1oz3A1 LYS 235 HG3 0.01 0.01 -0.14 -0.04 1.46 1.29 1oz3A1 LYS 235 HD2 -0.00 -0.04 -0.02 -0.04 1.69 1.59 1oz3A1 LYS 235 HD3 0.00 0.00 -0.04 -0.04 1.68 1.61 1oz3A1 LYS 235 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.89 1oz3A1 LYS 235 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1oz3A1 ASN 236 H 0.12 0.23 0.11 -0.55 8.53 8.45 1oz3A1 ASN 236 HA 0.12 0.07 0.79 -0.75 4.76 4.98 1oz3A1 ASN 236 HB2 0.19 0.05 0.17 -0.04 2.88 3.25 1oz3A1 ASN 236 HB3 0.09 0.04 0.25 -0.04 2.79 3.12 1oz3A1 ASN 236 HD21 0.02 -0.05 -0.29 -0.04 7.03 6.67 1oz3A1 ASN 236 HD22 0.06 0.39 0.04 -0.04 7.74 8.20 1oz3A1 GLY 237 H -0.08 0.24 0.07 -0.55 8.43 8.12 1oz3A1 GLY 237 HA2 -0.05 0.11 0.44 -0.51 4.01 4.00 1oz3A1 GLY 237 HA3 -0.16 -0.01 0.24 -0.51 4.01 3.57 1oz3A1 PHE 238 H 0.03 0.02 -0.28 -0.55 8.34 7.56 1oz3A1 PHE 238 HA -0.11 0.06 0.48 -0.75 4.62 4.30 1oz3A1 PHE 238 HB2 -0.12 0.00 -0.04 -0.04 3.15 2.95 1oz3A1 PHE 238 HB3 -0.11 0.00 -0.12 -0.04 3.06 2.79 1oz3A1 PHE 238 HD2 -0.18 -0.03 -0.02 -0.04 7.28 7.01 1oz3A1 PHE 238 HE2 -0.37 0.14 -0.03 -0.04 7.38 7.09 1oz3A1 PHE 238 HZ -1.17 0.04 -0.17 -0.04 7.32 5.98 1oz3A1 LYS 239 H 0.08 0.19 0.16 -0.55 8.42 8.28 1oz3A1 LYS 239 HA 0.03 0.14 0.81 -0.75 4.32 4.54 1oz3A1 LYS 239 HB2 0.01 0.01 0.01 -0.04 1.87 1.86 1oz3A1 LYS 239 HB3 0.01 -0.01 0.03 -0.04 1.79 1.78 1oz3A1 LYS 239 HG2 -0.02 0.20 -0.36 -0.04 1.46 1.24 1oz3A1 LYS 239 HG3 -0.01 -0.05 -0.07 -0.04 1.46 1.29 1oz3A1 LYS 239 HD2 0.00 -0.08 -0.04 -0.04 1.69 1.53 1oz3A1 LYS 239 HD3 0.01 0.20 -0.17 -0.04 1.68 1.68 1oz3A1 LYS 239 HE2 -0.02 0.06 -0.17 -0.04 2.99 2.83 1oz3A1 LYS 239 HE3 -0.01 -0.08 -0.06 -0.04 2.99 2.80 1oz3A1 LEU 240 H 0.01 0.10 0.07 -0.55 8.37 8.00 1oz3A1 LEU 240 HA -0.02 0.04 0.24 -0.75 4.35 3.86 1oz3A1 LEU 240 HB2 -0.00 -0.03 0.10 -0.04 1.64 1.67 1oz3A1 LEU 240 HB3 -0.02 0.06 -0.01 -0.04 1.64 1.64 1oz3A1 LEU 240 HG -0.01 -0.03 0.05 -0.04 1.64 1.62 1oz3A1 LEU 240 HD13 -0.01 0.01 0.02 -0.04 0.93 0.90 1oz3A1 LEU 240 HD23 -0.03 0.01 -0.29 -0.04 0.89 0.54 1oz3A1 GLY 241 H -0.01 0.61 0.26 -0.55 8.43 8.75 1oz3A1 GLY 241 HA2 0.02 -0.00 0.27 -0.51 4.01 3.79 1oz3A1 GLY 241 HA3 0.02 0.09 0.41 -0.51 4.01 4.02 1oz3A1 LYS 243 HA 0.22 0.06 0.36 -0.75 4.32 4.21 1oz3A1 LYS 243 HB2 0.42 -0.06 0.09 -0.04 1.87 2.28 1oz3A1 LYS 243 HB3 0.68 -0.05 0.05 -0.04 1.79 2.43 1oz3A1 LYS 243 HG2 0.23 -0.04 -0.15 -0.04 1.46 1.45 1oz3A1 LYS 243 HG3 0.22 0.12 0.31 -0.04 1.46 2.07 1oz3A1 LYS 243 HD2 0.48 -0.06 -0.06 -0.04 1.69 2.01 1oz3A1 LYS 243 HD3 0.46 -0.04 -0.07 -0.04 1.68 1.99 1oz3A1 LYS 243 HE2 0.09 0.07 0.02 -0.04 2.99 3.12 1oz3A1 LYS 243 HE3 -0.08 -0.04 -0.03 -0.04 2.99 2.80 1oz3A1 LEU 244 H 0.31 0.56 0.38 -0.55 8.37 9.07 1oz3A1 LEU 244 HA 0.07 -0.04 0.70 -0.75 4.35 4.33 1oz3A1 LEU 244 HB2 0.22 0.11 0.20 -0.04 1.64 2.13 1oz3A1 LEU 244 HB3 0.36 0.05 -0.09 -0.04 1.64 1.92 1oz3A1 LEU 244 HG 0.09 -0.03 -0.22 -0.04 1.64 1.44 1oz3A1 LEU 244 HD13 0.02 0.05 -0.16 -0.04 0.93 0.79 1oz3A1 LEU 244 HD23 0.09 -0.02 -0.25 -0.04 0.89 0.66 1oz3A1 GLU 245 H 0.05 0.70 0.34 -0.55 8.60 9.14 1oz3A1 GLU 245 HA 0.22 0.30 1.02 -0.75 4.29 5.07 1oz3A1 GLU 245 HB2 0.17 0.03 -0.08 -0.04 2.09 2.16 1oz3A1 GLU 245 HB3 0.30 0.03 -0.03 -0.04 1.99 2.25 1oz3A1 GLU 245 HG2 0.56 0.06 -0.18 -0.04 2.34 2.74 1oz3A1 GLU 245 HG3 0.34 -0.08 -0.39 -0.04 2.34 2.17 1oz3A1 GLY 246 H 0.20 0.49 0.30 -0.55 8.43 8.87 1oz3A1 GLY 246 HA2 0.07 0.04 0.16 -0.51 4.01 3.77 1oz3A1 GLY 246 HA3 0.02 0.10 0.67 -0.51 4.01 4.29 1oz3A1 ILE 247 H -0.05 0.48 0.19 -0.55 8.25 8.32 1oz3A1 ILE 247 HA -0.11 0.09 0.42 -0.75 4.18 3.82 1oz3A1 ILE 247 HB -0.04 0.04 -0.10 -0.04 1.89 1.75 1oz3A1 ILE 247 HG12 -0.16 0.09 0.11 -0.04 1.49 1.49 1oz3A1 ILE 247 HG13 -0.10 -0.06 -0.27 -0.04 1.21 0.73 1oz3A1 ILE 247 HG23 -0.35 0.02 -0.08 -0.04 0.93 0.48 1oz3A1 ILE 247 HD13 -0.07 -0.00 -0.10 -0.04 0.88 0.66 1oz3A1 ASP 248 H 0.14 0.24 0.08 -0.55 8.40 8.31 1oz3A1 ASP 248 HA 0.05 0.17 0.65 -0.75 4.63 4.74 1oz3A1 ASP 248 HB2 0.18 0.06 0.05 -0.04 2.71 2.96 1oz3A1 ASP 248 HB3 0.21 0.15 0.15 -0.04 2.70 3.17 1oz3A1 PRO 249 HA -0.11 0.08 0.30 -0.51 4.44 4.20 1oz3A1 PRO 249 HB2 -0.23 0.01 -0.03 -0.04 2.28 1.98 1oz3A1 PRO 249 HB3 -0.16 0.04 0.05 -0.04 2.02 1.90 1oz3A1 PRO 249 HG2 -0.96 0.04 0.02 -0.04 2.03 1.08 1oz3A1 PRO 249 HG3 -0.52 0.05 -0.00 -0.04 2.03 1.51 1oz3A1 PRO 249 HD2 -0.70 0.06 0.15 -0.04 3.68 3.15 1oz3A1 PRO 249 HD3 -0.98 0.39 0.18 -0.04 3.65 3.20 1oz3A1 GLN 250 H -0.15 0.06 -0.37 -0.55 8.47 7.47 1oz3A1 GLN 250 HA -0.18 0.17 0.55 -0.75 4.36 4.15 1oz3A1 GLN 250 HB2 -0.13 -0.04 -0.03 -0.04 2.15 1.91 1oz3A1 GLN 250 HB3 -0.29 -0.02 0.02 -0.04 2.02 1.68 1oz3A1 GLN 250 HG2 -0.13 0.05 0.01 -0.04 2.40 2.29 1oz3A1 GLN 250 HG3 -0.11 -0.01 -0.04 -0.04 2.39 2.19 1oz3A1 GLN 250 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.88 1oz3A1 GLN 250 HE22 -0.08 0.04 -0.01 -0.04 7.69 7.60 1oz3A1 HIS 251 H -0.01 0.37 -0.52 -0.55 8.41 7.71 1oz3A1 HIS 251 HA 0.01 0.13 0.59 -0.75 4.63 4.60 1oz3A1 HIS 251 HB2 0.03 -0.03 0.08 -0.04 3.26 3.31 1oz3A1 HIS 251 HB3 0.04 -0.06 0.10 -0.04 3.20 3.24 1oz3A1 HIS 251 HD2 -0.14 -0.05 -0.20 -0.04 6.97 6.54 1oz3A1 HIS 251 HE1 -0.01 -0.07 -0.00 -0.04 7.75 7.62 1oz3A1 PRO 252 HA 0.13 0.10 0.01 -0.51 4.44 4.16 1oz3A1 PRO 252 HB2 0.23 -0.07 -0.14 -0.04 2.28 2.26 1oz3A1 PRO 252 HB3 0.25 0.01 0.01 -0.04 2.02 2.24 1oz3A1 PRO 252 HG2 0.08 0.09 -0.15 -0.04 2.03 2.01 1oz3A1 PRO 252 HG3 0.07 0.18 -0.02 -0.04 2.03 2.22 1oz3A1 PRO 252 HD2 0.06 0.19 -0.01 -0.04 3.68 3.87 1oz3A1 PRO 252 HD3 -0.03 0.20 -0.37 -0.04 3.65 3.41 1oz3A1 SER 253 H 0.11 0.05 -0.63 -0.55 8.46 7.44 1oz3A1 SER 253 HA 0.12 0.17 0.58 -0.75 4.49 4.60 1oz3A1 SER 253 HB2 0.04 0.03 0.01 -0.04 3.95 3.99 1oz3A1 SER 253 HB3 0.04 -0.04 -0.06 -0.04 3.93 3.83 1oz3A1 TYR 255 HA 0.19 0.04 0.15 -0.75 4.56 4.19 1oz3A1 TYR 255 HB2 0.06 0.24 0.17 -0.04 3.06 3.49 1oz3A1 TYR 255 HB3 0.15 -0.11 -0.13 -0.04 2.98 2.84 1oz3A1 TYR 255 HD2 0.20 0.00 -0.09 -0.04 7.15 7.22 1oz3A1 TYR 255 HE2 0.24 0.03 -0.15 -0.04 6.85 6.93 1oz3A1 PHE 256 H 0.34 0.54 0.27 -0.55 8.34 8.93 1oz3A1 PHE 256 HA -0.02 0.30 0.92 -0.75 4.62 5.06 1oz3A1 PHE 256 HB2 0.11 0.01 -0.10 -0.04 3.15 3.14 1oz3A1 PHE 256 HB3 0.16 0.05 -0.03 -0.04 3.06 3.20 1oz3A1 PHE 256 HD2 0.15 0.01 -0.13 -0.04 7.28 7.27 1oz3A1 PHE 256 HE2 -0.10 -0.02 -0.06 -0.04 7.38 7.16 1oz3A1 PHE 256 HZ -0.22 -0.05 -0.05 -0.04 7.32 6.96 1oz3A1 ILE 257 H -0.02 0.25 0.15 -0.55 8.25 8.08 1oz3A1 ILE 257 HA 0.12 0.23 0.89 -0.75 4.18 4.67 1oz3A1 ILE 257 HB -0.19 -0.04 0.15 -0.04 1.89 1.76 1oz3A1 ILE 257 HG12 -0.68 0.08 0.01 -0.04 1.49 0.86 1oz3A1 ILE 257 HG13 -1.22 -0.05 -0.00 -0.04 1.21 -0.10 1oz3A1 ILE 257 HG23 0.03 0.00 -0.08 -0.04 0.93 0.84 1oz3A1 ILE 257 HD13 -0.47 -0.00 -0.08 -0.04 0.88 0.29 1oz3A1 LEU 258 H 0.15 0.68 0.30 -0.55 8.37 8.95 1oz3A1 LEU 258 HA -0.06 0.27 0.97 -0.75 4.35 4.77 1oz3A1 LEU 258 HB2 -0.04 -0.04 -0.24 -0.04 1.64 1.28 1oz3A1 LEU 258 HB3 -0.21 -0.04 -0.14 -0.04 1.64 1.20 1oz3A1 LEU 258 HG -0.02 0.07 -0.52 -0.04 1.64 1.13 1oz3A1 LEU 258 HD13 -0.07 0.02 -0.33 -0.04 0.93 0.51 1oz3A1 LEU 258 HD23 -0.65 0.02 -0.38 -0.04 0.89 -0.16 1oz3A1 THR 259 H 0.01 0.59 0.31 -0.55 8.28 8.64 1oz3A1 THR 259 HA 0.08 0.23 0.86 -0.75 4.39 4.80 1oz3A1 THR 259 HB 0.13 -0.06 -0.03 -0.04 4.32 4.32 1oz3A1 THR 259 HG23 0.06 0.08 -0.10 -0.04 1.22 1.22 1oz3A1 VAL 260 H 0.02 0.24 0.09 -0.55 8.24 8.03 1oz3A1 VAL 260 HA -0.17 0.15 0.62 -0.75 4.13 3.98 1oz3A1 VAL 260 HB 0.00 0.03 0.13 -0.04 2.12 2.25 1oz3A1 VAL 260 HG13 -0.07 -0.02 -0.38 -0.04 0.97 0.47 1oz3A1 VAL 260 HG23 0.01 0.00 -0.05 -0.04 0.95 0.87 1oz3A1 ALA 261 H -0.22 0.78 0.45 -0.55 8.40 8.86 1oz3A1 ALA 261 HA -0.11 0.07 0.70 -0.75 4.34 4.26 1oz3A1 ALA 261 HB3 -0.18 -0.01 -0.08 -0.04 1.41 1.11 1oz3A1 GLU 262 H -0.25 0.37 0.20 -0.55 8.60 8.38 1oz3A1 GLU 262 HA -0.07 0.08 0.57 -0.75 4.29 4.12 1oz3A1 GLU 262 HB2 -0.13 0.09 -0.26 -0.04 2.09 1.75 1oz3A1 GLU 262 HB3 -0.38 -0.09 -0.09 -0.04 1.99 1.40 1oz3A1 GLU 262 HG2 0.17 0.06 -0.23 -0.04 2.34 2.31 1oz3A1 GLU 262 HG3 0.04 0.01 0.07 -0.04 2.34 2.42 1oz3A1 VAL 263 H 0.01 0.22 0.15 -0.55 8.24 8.08 1oz3A1 VAL 263 HA 0.07 0.22 0.85 -0.75 4.13 4.52 1oz3A1 VAL 263 HB 0.03 -0.08 0.10 -0.04 2.12 2.13 1oz3A1 VAL 263 HG13 0.06 0.05 -0.07 -0.04 0.97 0.96 1oz3A1 VAL 263 HG23 0.01 0.03 -0.26 -0.04 0.95 0.68 1oz3A1 CYS 264 H 0.25 0.64 -0.02 -0.55 8.50 8.83 1oz3A1 CYS 264 HA 0.02 0.12 0.72 -0.75 4.58 4.68 1oz3A1 CYS 264 HB2 0.14 -0.02 -0.15 -0.04 2.97 2.90 1oz3A1 CYS 264 HB3 0.04 -0.02 0.05 -0.04 2.97 3.00 1oz3A1 GLY 265 H 0.00 0.16 0.07 -0.55 8.43 8.11 1oz3A1 GLY 265 HA2 -0.01 0.21 0.34 -0.51 4.01 4.04 1oz3A1 GLY 265 HA3 0.01 -0.08 0.17 -0.51 4.01 3.61 1oz3A1 TYR 266 H -0.02 0.12 0.14 -0.55 8.29 7.98 1oz3A1 TYR 266 HA -0.00 0.12 0.71 -0.75 4.56 4.64 1oz3A1 TYR 266 HB2 -0.32 0.08 0.12 -0.04 3.06 2.89 1oz3A1 TYR 266 HB3 -0.18 0.00 0.11 -0.04 2.98 2.88 1oz3A1 TYR 266 HD2 0.15 0.04 -0.02 -0.04 7.15 7.28 1oz3A1 TYR 266 HE2 0.09 0.07 -0.21 -0.04 6.85 6.77 1oz3A1 ARG 267 H 0.17 0.43 -0.42 -0.55 8.46 8.09 1oz3A1 ARG 267 HA 0.11 0.17 1.08 -0.75 4.34 4.95 1oz3A1 ARG 267 HB2 0.35 0.07 0.03 -0.04 1.90 2.30 1oz3A1 ARG 267 HB3 0.45 0.02 0.05 -0.04 1.80 2.27 1oz3A1 ARG 267 HG2 0.31 0.00 -0.15 -0.04 1.67 1.79 1oz3A1 ARG 267 HG3 0.38 -0.14 -0.30 -0.04 1.67 1.57 1oz3A1 ARG 267 HD2 0.19 -0.04 -0.14 -0.04 3.22 3.19 1oz3A1 ARG 267 HD3 0.13 0.03 -0.09 -0.04 3.22 3.25 1oz3A1 LEU 268 H 0.15 0.67 0.33 -0.55 8.37 8.97 1oz3A1 LEU 268 HA -0.01 0.12 0.72 -0.75 4.35 4.43 1oz3A1 LEU 268 HB2 -0.28 0.03 0.03 -0.04 1.64 1.38 1oz3A1 LEU 268 HB3 -0.13 0.05 -0.11 -0.04 1.64 1.41 1oz3A1 LEU 268 HG -0.35 -0.05 -0.13 -0.04 1.64 1.07 1oz3A1 LEU 268 HD13 -0.78 -0.01 -0.20 -0.04 0.93 -0.11 1oz3A1 LEU 268 HD23 -0.35 0.00 -0.36 -0.04 0.89 0.15 1oz3A1 ARG 269 H -0.64 0.60 0.27 -0.55 8.46 8.14 1oz3A1 ARG 269 HA -1.08 0.33 0.94 -0.75 4.34 3.78 1oz3A1 ARG 269 HB2 -2.92 0.01 -0.10 -0.04 1.90 -1.15 1oz3A1 ARG 269 HB3 -0.93 -0.11 0.08 -0.04 1.80 0.81 1oz3A1 ARG 269 HG2 -0.50 -0.07 -0.30 -0.04 1.67 0.75 1oz3A1 ARG 269 HG3 -0.82 0.09 -0.20 -0.04 1.67 0.70 1oz3A1 ARG 269 HD2 -0.23 0.03 -0.17 -0.04 3.22 2.81 1oz3A1 ARG 269 HD3 -0.49 0.01 -0.19 -0.04 3.22 2.51 1oz3A1 LEU 270 H -0.82 0.82 0.35 -0.55 8.37 8.18 1oz3A1 LEU 270 HA -0.39 0.22 0.96 -0.75 4.35 4.39 1oz3A1 LEU 270 HB2 -1.47 0.05 -0.01 -0.04 1.64 0.16 1oz3A1 LEU 270 HB3 -0.59 -0.01 -0.14 -0.04 1.64 0.85 1oz3A1 LEU 270 HG -0.57 -0.04 -0.34 -0.04 1.64 0.64 1oz3A1 LEU 270 HD13 -0.43 0.02 -0.20 -0.04 0.93 0.27 1oz3A1 LEU 270 HD23 -0.33 0.00 -0.32 -0.04 0.89 0.20 1oz3A1 HIS 271 H -0.15 0.55 0.32 -0.55 8.41 8.58 1oz3A1 HIS 271 HA -0.04 0.13 0.81 -0.75 4.63 4.78 1oz3A1 HIS 271 HB2 -0.09 0.01 -0.11 -0.04 3.26 3.03 1oz3A1 HIS 271 HB3 -0.06 -0.01 0.02 -0.04 3.20 3.12 1oz3A1 HIS 271 HD2 0.06 -0.10 -0.38 -0.04 6.97 6.51 1oz3A1 HIS 271 HE1 0.11 0.16 -0.25 -0.04 7.75 7.73 1oz3A1 PHE 272 H -0.10 0.18 0.01 -0.55 8.34 7.88 1oz3A1 PHE 272 HA -0.08 0.24 0.67 -0.75 4.62 4.69 1oz3A1 PHE 272 HB2 -0.15 -0.09 0.08 -0.04 3.15 2.95 1oz3A1 PHE 272 HB3 -0.06 0.08 -0.06 -0.04 3.06 2.98 1oz3A1 PHE 272 HD2 -0.44 -0.02 -0.11 -0.04 7.28 6.66 1oz3A1 PHE 272 HE2 -0.32 0.16 -0.08 -0.04 7.38 7.10 1oz3A1 PHE 272 HZ -0.34 -0.06 -0.00 -0.04 7.32 6.87 1oz3A1 ASP 273 H 0.09 0.47 0.21 -0.55 8.40 8.63 1oz3A1 ASP 273 HA 0.22 0.00 0.21 -0.75 4.63 4.31 1oz3A1 ASP 273 HB2 0.09 0.02 0.11 -0.04 2.71 2.89 1oz3A1 ASP 273 HB3 0.19 -0.03 -0.05 -0.04 2.70 2.78 1oz3A1 GLY 274 H 0.18 0.19 0.16 -0.55 8.43 8.41 1oz3A1 GLY 274 HA2 -0.01 0.00 0.38 -0.51 4.01 3.87 1oz3A1 GLY 274 HA3 -0.18 -0.14 0.74 -0.51 4.01 3.92 1oz3A1 TYR 275 H 0.13 0.59 -0.27 -0.55 8.29 8.18 1oz3A1 TYR 275 HA 0.08 0.13 0.78 -0.75 4.56 4.79 1oz3A1 TYR 275 HB2 -0.03 0.12 0.03 -0.04 3.06 3.13 1oz3A1 TYR 275 HB3 0.06 -0.10 0.14 -0.04 2.98 3.03 1oz3A1 TYR 275 HD2 0.01 0.02 -0.12 -0.04 7.15 7.01 1oz3A1 TYR 275 HE2 0.08 0.08 -0.03 -0.04 6.85 6.93 1oz3A1 SER 276 H 0.33 0.11 0.16 -0.55 8.46 8.51 1oz3A1 SER 276 HA 0.15 0.10 0.51 -0.75 4.49 4.50 1oz3A1 SER 276 HB2 0.07 0.09 0.15 -0.04 3.95 4.21 1oz3A1 SER 276 HB3 -0.06 0.03 0.11 -0.04 3.93 3.97 1oz3A1 GLU 277 H 0.11 0.17 0.19 -0.55 8.60 8.52 1oz3A1 GLU 277 HA 0.30 0.12 0.50 -0.75 4.29 4.45 1oz3A1 GLU 277 HB2 0.02 0.05 0.09 -0.04 2.09 2.22 1oz3A1 GLU 277 HB3 0.01 0.04 0.12 -0.04 1.99 2.11 1oz3A1 GLU 277 HG2 0.02 -0.12 0.07 -0.04 2.34 2.27 1oz3A1 GLU 277 HG3 0.01 0.05 -0.19 -0.04 2.34 2.17 1oz3A1 CYS 278 H -0.07 -0.01 -0.30 -0.55 8.50 7.58 1oz3A1 CYS 278 HA -0.04 0.13 0.43 -0.75 4.58 4.34 1oz3A1 CYS 278 HB2 -0.13 0.06 0.10 -0.04 2.97 2.95 1oz3A1 CYS 278 HB3 -0.11 -0.06 0.08 -0.04 2.97 2.84 1oz3A1 HIS 279 H -0.06 0.24 -0.45 -0.55 8.41 7.59 1oz3A1 HIS 279 HA 0.03 0.19 0.66 -0.75 4.63 4.75 1oz3A1 HIS 279 HB2 -0.02 0.04 0.01 -0.04 3.26 3.25 1oz3A1 HIS 279 HB3 -0.25 -0.01 0.10 -0.04 3.20 3.00 1oz3A1 HIS 279 HD2 -0.04 -0.01 0.06 -0.04 6.97 6.94 1oz3A1 HIS 279 HE1 -0.09 0.01 -0.04 -0.04 7.75 7.58 1oz3A1 ASP 280 H 0.15 0.27 -0.27 -0.55 8.40 8.01 1oz3A1 ASP 280 HA 0.16 0.12 0.49 -0.75 4.63 4.64 1oz3A1 ASP 280 HB2 0.01 0.02 0.02 -0.04 2.71 2.72 1oz3A1 ASP 280 HB3 -0.17 -0.03 -0.08 -0.04 2.70 2.38 1oz3A1 PHE 281 H -0.36 0.39 0.36 -0.55 8.34 8.18 1oz3A1 PHE 281 HA 0.04 0.14 0.84 -0.75 4.62 4.90 1oz3A1 PHE 281 HB2 0.05 0.02 0.08 -0.04 3.15 3.25 1oz3A1 PHE 281 HB3 0.06 0.11 -0.16 -0.04 3.06 3.03 1oz3A1 PHE 281 HD2 0.03 0.14 -0.14 -0.04 7.28 7.27 1oz3A1 PHE 281 HE2 -0.52 -0.03 -0.16 -0.04 7.38 6.63 1oz3A1 PHE 281 HZ -0.28 0.06 -0.15 -0.04 7.32 6.91 1oz3A1 TRP 282 H 0.44 0.18 0.16 -0.55 7.97 8.20 1oz3A1 TRP 282 HA -0.11 0.31 1.10 -0.75 4.62 5.16 1oz3A1 TRP 282 HB2 0.05 -0.01 0.04 -0.04 3.23 3.27 1oz3A1 TRP 282 HB3 0.02 0.05 -0.09 -0.04 3.23 3.18 1oz3A1 TRP 282 HD1 0.03 -0.00 -0.15 -0.04 7.22 7.06 1oz3A1 TRP 282 HE1 0.00 -0.03 -0.19 -0.04 10.20 9.94 1oz3A1 TRP 282 HE3 0.01 0.06 -0.29 -0.04 7.59 7.33 1oz3A1 TRP 282 HZ2 -0.02 -0.03 -0.13 -0.04 7.44 7.22 1oz3A1 TRP 282 HZ3 -0.00 -0.03 -0.44 -0.04 7.13 6.62 1oz3A1 TRP 282 HH2 -0.03 -0.01 -0.25 -0.04 7.19 6.86 1oz3A1 VAL 283 H 0.04 0.61 0.37 -0.55 8.24 8.71 1oz3A1 VAL 283 HA 0.13 0.17 0.70 -0.75 4.13 4.38 1oz3A1 VAL 283 HB -0.03 -0.04 0.14 -0.04 2.12 2.15 1oz3A1 VAL 283 HG13 0.14 -0.00 -0.18 -0.04 0.97 0.89 1oz3A1 VAL 283 HG23 -0.23 0.00 -0.19 -0.04 0.95 0.49 1oz3A1 ASN 284 H 0.04 0.11 0.15 -0.55 8.53 8.28 1oz3A1 ASN 284 HA 0.06 0.26 0.99 -0.75 4.76 5.32 1oz3A1 ASN 284 HB2 0.07 -0.08 0.05 -0.04 2.88 2.88 1oz3A1 ASN 284 HB3 0.16 0.04 0.13 -0.04 2.79 3.07 1oz3A1 ASN 284 HD21 0.14 0.30 -0.03 -0.04 7.03 7.39 1oz3A1 ASN 284 HD22 0.12 -0.09 0.03 -0.04 7.74 7.76 1oz3A1 ALA 285 H -0.50 0.75 0.31 -0.55 8.40 8.41 1oz3A1 ALA 285 HA -0.28 0.03 0.27 -0.75 4.34 3.61 1oz3A1 ALA 285 HB3 -0.63 0.00 0.06 -0.04 1.41 0.80 1oz3A1 ASN 286 H -0.19 0.09 -0.25 -0.55 8.53 7.64 1oz3A1 ASN 286 HA 0.02 0.22 0.87 -0.75 4.76 5.11 1oz3A1 ASN 286 HB2 0.13 -0.04 0.17 -0.04 2.88 3.09 1oz3A1 ASN 286 HB3 0.28 0.00 0.04 -0.04 2.79 3.07 1oz3A1 ASN 286 HD21 0.27 0.46 0.16 -0.04 7.03 7.88 1oz3A1 ASN 286 HD22 0.22 -0.12 0.08 -0.04 7.74 7.87 1oz3A1 SER 287 H -0.10 0.49 -0.33 -0.55 8.46 7.98 1oz3A1 SER 287 HA -0.05 0.06 0.47 -0.75 4.49 4.21 1oz3A1 SER 287 HB2 -0.08 -0.02 0.15 -0.04 3.95 3.96 1oz3A1 SER 287 HB3 -0.15 0.06 0.05 -0.04 3.93 3.86 1oz3A1 PRO 288 HA -0.14 0.14 0.69 -0.51 4.44 4.62 1oz3A1 PRO 288 HB2 -0.15 0.01 0.07 -0.04 2.28 2.18 1oz3A1 PRO 288 HB3 -0.06 0.03 0.06 -0.04 2.02 2.01 1oz3A1 PRO 288 HG2 -0.17 0.03 -0.03 -0.04 2.03 1.82 1oz3A1 PRO 288 HG3 -0.08 0.03 0.05 -0.04 2.03 2.00 1oz3A1 PRO 288 HD2 -0.12 0.05 0.20 -0.04 3.68 3.77 1oz3A1 PRO 288 HD3 -0.06 0.21 0.25 -0.04 3.65 4.01 1oz3A1 ASP 289 H -0.23 0.06 -0.31 -0.55 8.40 7.37 1oz3A1 ASP 289 HA -0.46 0.19 0.60 -0.75 4.63 4.21 1oz3A1 ASP 289 HB2 -0.16 0.01 0.01 -0.04 2.71 2.53 1oz3A1 ASP 289 HB3 -0.25 -0.01 0.11 -0.04 2.70 2.52 1oz3A1 ILE 290 H -0.45 0.25 -0.34 -0.55 8.25 7.16 1oz3A1 ILE 290 HA -0.29 0.19 0.88 -0.75 4.18 4.20 1oz3A1 ILE 290 HB 0.05 0.02 0.01 -0.04 1.89 1.92 1oz3A1 ILE 290 HG12 -0.17 -0.09 -0.09 -0.04 1.49 1.10 1oz3A1 ILE 290 HG13 0.08 0.04 -0.18 -0.04 1.21 1.11 1oz3A1 ILE 290 HG23 -0.14 -0.03 -0.24 -0.04 0.93 0.48 1oz3A1 ILE 290 HD13 -0.34 0.01 -0.12 -0.04 0.88 0.39 1oz3A1 HIS 291 H -0.21 0.63 0.30 -0.55 8.41 8.59 1oz3A1 HIS 291 HA -0.72 0.28 0.85 -0.75 4.63 4.28 1oz3A1 HIS 291 HB2 -0.79 -0.14 -0.17 -0.04 3.26 2.12 1oz3A1 HIS 291 HB3 -1.33 0.01 -0.02 -0.04 3.20 1.82 1oz3A1 HIS 291 HD2 -0.89 -0.07 -0.39 -0.04 6.97 5.59 1oz3A1 HIS 291 HE1 -0.43 -0.05 -0.12 -0.04 7.75 7.10 1oz3A1 PRO 292 HA -0.72 0.12 0.52 -0.51 4.44 3.85 1oz3A1 PRO 292 HB2 -0.27 0.10 -0.04 -0.04 2.28 2.03 1oz3A1 PRO 292 HB3 -0.44 0.09 0.03 -0.04 2.02 1.66 1oz3A1 PRO 292 HG2 -0.18 0.00 0.04 -0.04 2.03 1.85 1oz3A1 PRO 292 HG3 -0.28 0.07 0.10 -0.04 2.03 1.88 1oz3A1 PRO 292 HD2 -0.43 0.09 0.24 -0.04 3.68 3.54 1oz3A1 PRO 292 HD3 -1.00 0.22 0.20 -0.04 3.65 3.03 1oz3A1 ALA 293 H -0.39 0.26 0.21 -0.55 8.40 7.93 1oz3A1 ALA 293 HA -0.60 -0.03 0.43 -0.75 4.34 3.39 1oz3A1 ALA 293 HB3 -1.70 0.03 0.06 -0.04 1.41 -0.24 1oz3A1 GLY 294 H -0.01 0.09 0.16 -0.55 8.43 8.12 1oz3A1 GLY 294 HA2 0.10 -0.06 0.33 -0.51 4.01 3.86 1oz3A1 GLY 294 HA3 -0.09 0.21 0.65 -0.51 4.01 4.27 1oz3A1 TRP 295 H 0.22 0.53 -0.09 -0.55 7.97 8.09 1oz3A1 TRP 295 HA -0.12 0.10 0.16 -0.75 4.62 4.00 1oz3A1 TRP 295 HB2 -0.18 0.05 0.01 -0.04 3.23 3.07 1oz3A1 TRP 295 HB3 -0.08 0.02 -0.01 -0.04 3.23 3.12 1oz3A1 TRP 295 HD1 -0.23 0.08 -0.06 -0.04 7.22 6.97 1oz3A1 TRP 295 HE1 -0.31 -0.10 -0.44 -0.04 10.20 9.30 1oz3A1 TRP 295 HE3 -0.14 -0.10 -0.29 -0.04 7.59 7.01 1oz3A1 TRP 295 HZ2 -0.58 -0.00 -0.16 -0.04 7.44 6.65 1oz3A1 TRP 295 HZ3 -1.26 0.02 -0.22 -0.04 7.13 5.63 1oz3A1 TRP 295 HH2 -1.35 0.04 -0.18 -0.04 7.19 5.65 1oz3A1 PHE 296 H 0.59 0.03 -0.21 -0.55 8.34 8.20 1oz3A1 PHE 296 HA -0.51 0.10 0.18 -0.75 4.62 3.63 1oz3A1 PHE 296 HB2 -0.02 0.19 -0.26 -0.04 3.15 3.02 1oz3A1 PHE 296 HB3 0.18 -0.02 -0.11 -0.04 3.06 3.07 1oz3A1 PHE 296 HD2 0.18 0.17 -0.11 -0.04 7.28 7.47 1oz3A1 PHE 296 HE2 0.28 -0.04 -0.05 -0.04 7.38 7.53 1oz3A1 PHE 296 HZ 0.22 0.07 -0.04 -0.04 7.32 7.53 1oz3A1 GLU 297 H -1.01 0.07 -0.29 -0.55 8.60 6.82 1oz3A1 GLU 297 HA -0.49 0.13 0.45 -0.75 4.29 3.62 1oz3A1 GLU 297 HB2 -0.96 -0.04 0.07 -0.04 2.09 1.12 1oz3A1 GLU 297 HB3 -0.43 0.05 0.07 -0.04 1.99 1.64 1oz3A1 GLU 297 HG2 -0.20 0.02 0.08 -0.04 2.34 2.20 1oz3A1 GLU 297 HG3 -0.16 -0.04 0.02 -0.04 2.34 2.12 1oz3A1 LYS 298 H -0.32 0.32 -0.21 -0.55 8.42 7.66 1oz3A1 LYS 298 HA -0.17 0.04 0.51 -0.75 4.32 3.94 1oz3A1 LYS 298 HB2 -0.22 0.11 -0.00 -0.04 1.87 1.72 1oz3A1 LYS 298 HB3 -0.11 -0.02 0.08 -0.04 1.79 1.69 1oz3A1 LYS 298 HG2 -0.09 -0.08 0.02 -0.04 1.46 1.27 1oz3A1 LYS 298 HG3 -0.14 0.22 0.08 -0.04 1.46 1.58 1oz3A1 LYS 298 HD2 -0.03 0.03 -0.12 -0.04 1.69 1.53 1oz3A1 LYS 298 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.59 1oz3A1 LYS 298 HE2 -0.03 -0.05 -0.01 -0.04 2.99 2.86 1oz3A1 LYS 298 HE3 -0.05 -0.03 -0.03 -0.04 2.99 2.84 1oz3A1 THR 299 H -0.46 0.21 -0.38 -0.55 8.28 7.11 1oz3A1 THR 299 HA -0.27 0.21 0.95 -0.75 4.39 4.52 1oz3A1 THR 299 HB -0.43 -0.02 0.13 -0.04 4.32 3.97 1oz3A1 THR 299 HG23 -0.67 -0.01 -0.16 -0.04 1.22 0.34 1oz3A1 GLY 300 H -0.27 0.19 -0.10 -0.55 8.43 7.70 1oz3A1 GLY 300 HA2 -0.18 -0.02 0.30 -0.51 4.01 3.60 1oz3A1 GLY 300 HA3 -0.27 0.06 0.46 -0.51 4.01 3.76 1oz3A1 HIS 301 H -0.19 0.49 0.10 -0.55 8.41 8.27 1oz3A1 HIS 301 HA -0.04 0.19 0.96 -0.75 4.63 4.99 1oz3A1 HIS 301 HB2 -0.46 -0.14 -0.03 -0.04 3.26 2.59 1oz3A1 HIS 301 HB3 -0.35 0.10 -0.01 -0.04 3.20 2.89 1oz3A1 HIS 301 HD2 0.28 0.03 -0.02 -0.04 6.97 7.22 1oz3A1 HIS 301 HE1 -0.10 0.05 -0.02 -0.04 7.75 7.64 1oz3A1 LYS 302 H 0.17 0.19 0.15 -0.55 8.42 8.38 1oz3A1 LYS 302 HA 0.11 0.05 0.63 -0.75 4.32 4.36 1oz3A1 LYS 302 HB2 0.08 0.07 0.06 -0.04 1.87 2.04 1oz3A1 LYS 302 HB3 0.02 -0.03 -0.03 -0.04 1.79 1.70 1oz3A1 LYS 302 HG2 0.04 -0.01 -0.08 -0.04 1.46 1.38 1oz3A1 LYS 302 HG3 0.06 0.05 0.02 -0.04 1.46 1.55 1oz3A1 LYS 302 HD2 0.03 0.02 -0.01 -0.04 1.69 1.69 1oz3A1 LYS 302 HD3 0.02 -0.05 -0.02 -0.04 1.68 1.58 1oz3A1 LYS 302 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 1oz3A1 LYS 302 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 1oz3A1 LEU 303 H -0.15 0.14 0.07 -0.55 8.37 7.89 1oz3A1 LEU 303 HA -0.25 0.29 0.73 -0.75 4.35 4.36 1oz3A1 LEU 303 HB2 -1.52 -0.04 -0.19 -0.04 1.64 -0.15 1oz3A1 LEU 303 HB3 -1.12 -0.04 0.06 -0.04 1.64 0.50 1oz3A1 LEU 303 HG -1.23 -0.13 -0.16 -0.04 1.64 0.08 1oz3A1 LEU 303 HD13 -0.85 0.00 -0.58 -0.04 0.93 -0.54 1oz3A1 LEU 303 HD23 -0.30 0.04 -0.31 -0.04 0.89 0.28 1oz3A1 GLN 304 H -0.39 0.71 0.19 -0.55 8.47 8.43 1oz3A1 GLN 304 HA -0.27 0.00 0.69 -0.75 4.36 4.03 1oz3A1 GLN 304 HB2 -1.51 0.01 0.17 -0.04 2.15 0.78 1oz3A1 GLN 304 HB3 -0.50 -0.01 0.03 -0.04 2.02 1.49 1oz3A1 GLN 304 HG2 -0.56 0.28 0.05 -0.04 2.40 2.12 1oz3A1 GLN 304 HG3 -0.71 -0.07 -0.02 -0.04 2.39 1.54 1oz3A1 GLN 304 HE21 -0.10 -0.08 -0.02 -0.04 6.97 6.73 1oz3A1 GLN 304 HE22 -0.17 0.04 0.01 -0.04 7.69 7.52 1oz3A1 PRO 305 HA -0.56 0.05 0.28 -0.51 4.44 3.70 1oz3A1 PRO 305 HB2 -0.12 -0.00 -0.09 -0.04 2.28 2.02 1oz3A1 PRO 305 HB3 -0.25 0.02 -0.12 -0.04 2.02 1.63 1oz3A1 PRO 305 HG2 0.01 0.24 -0.33 -0.04 2.03 1.91 1oz3A1 PRO 305 HG3 0.01 -0.24 -0.56 -0.04 2.03 1.20 1oz3A1 PRO 305 HD2 -0.10 0.09 0.11 -0.04 3.68 3.74 1oz3A1 PRO 305 HD3 -0.15 0.20 0.23 -0.04 3.65 3.89 1oz3A1 PRO 306 HA 0.06 0.27 0.53 -0.51 4.44 4.79 1oz3A1 PRO 306 HB2 0.02 -0.08 -0.10 -0.04 2.28 2.08 1oz3A1 PRO 306 HB3 -0.03 0.07 -0.01 -0.04 2.02 2.01 1oz3A1 PRO 306 HG2 -0.64 -0.02 0.03 -0.04 2.03 1.36 1oz3A1 PRO 306 HG3 -0.65 0.04 0.04 -0.04 2.03 1.42 1oz3A1 PRO 306 HD2 -0.84 0.04 0.13 -0.04 3.68 2.97 1oz3A1 PRO 306 HD3 -0.92 0.12 0.15 -0.04 3.65 2.96 1oz3A1 LYS 307 H -0.31 0.20 0.22 -0.55 8.42 7.97 1oz3A1 LYS 307 HA -0.17 0.11 0.15 -0.75 4.32 3.65 1oz3A1 LYS 307 HB2 -1.19 -0.02 -0.03 -0.04 1.87 0.59 1oz3A1 LYS 307 HB3 -0.28 -0.07 0.15 -0.04 1.79 1.54 1oz3A1 LYS 307 HG2 -0.13 -0.01 -0.20 -0.04 1.46 1.08 1oz3A1 LYS 307 HG3 -0.20 0.00 -0.00 -0.04 1.46 1.21 1oz3A1 LYS 307 HD2 -0.41 -0.05 -0.04 -0.04 1.69 1.15 1oz3A1 LYS 307 HD3 -0.17 0.09 0.04 -0.04 1.68 1.59 1oz3A1 LYS 307 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.91 1oz3A1 LYS 307 HE3 0.08 -0.02 -0.01 -0.04 2.99 3.01 1oz3A1 GLY 308 H 0.02 -0.02 -0.04 -0.55 8.43 7.84 1oz3A1 GLY 308 HA2 0.02 0.04 0.58 -0.51 4.01 4.13 1oz3A1 GLY 308 HA3 0.04 -0.08 0.29 -0.51 4.01 3.76 1oz3A1 TYR 309 H 0.35 0.44 -0.13 -0.55 8.29 8.40 1oz3A1 TYR 309 HA 0.01 -0.01 0.26 -0.75 4.56 4.07 1oz3A1 TYR 309 HB2 -0.03 0.11 -0.05 -0.04 3.06 3.05 1oz3A1 TYR 309 HB3 0.01 0.03 -0.02 -0.04 2.98 2.97 1oz3A1 TYR 309 HD2 0.07 0.02 -0.09 -0.04 7.15 7.11 1oz3A1 TYR 309 HE2 0.08 -0.01 -0.07 -0.04 6.85 6.81 1oz3A1 LYS 310 H 0.13 0.09 0.14 -0.55 8.42 8.22 1oz3A1 LYS 310 HA 0.05 0.24 0.64 -0.75 4.32 4.49 1oz3A1 LYS 310 HB2 0.05 -0.17 0.03 -0.04 1.87 1.74 1oz3A1 LYS 310 HB3 0.03 0.02 0.12 -0.04 1.79 1.91 1oz3A1 LYS 310 HG2 0.01 -0.03 -0.02 -0.04 1.46 1.38 1oz3A1 LYS 310 HG3 0.01 -0.02 0.01 -0.04 1.46 1.42 1oz3A1 LYS 310 HD2 0.01 -0.04 0.01 -0.04 1.69 1.63 1oz3A1 LYS 310 HD3 0.03 0.24 -0.11 -0.04 1.68 1.80 1oz3A1 LYS 310 HE2 -0.01 -0.06 -0.06 -0.04 2.99 2.82 1oz3A1 LYS 310 HE3 0.00 -0.07 -0.02 -0.04 2.99 2.86 1oz3A1 GLU 311 H 0.01 0.20 0.11 -0.55 8.60 8.37 1oz3A1 GLU 311 HA -0.04 0.18 0.39 -0.75 4.29 4.07 1oz3A1 GLU 311 HB2 -0.00 -0.03 0.18 -0.04 2.09 2.20 1oz3A1 GLU 311 HB3 0.03 -0.03 0.10 -0.04 1.99 2.05 1oz3A1 GLU 311 HG2 -0.10 0.27 0.19 -0.04 2.34 2.66 1oz3A1 GLU 311 HG3 -0.06 0.02 0.03 -0.04 2.34 2.28 1oz3A1 GLU 312 H 0.05 0.05 -0.07 -0.55 8.60 8.08 1oz3A1 GLU 312 HA 0.10 0.13 0.24 -0.75 4.29 4.00 1oz3A1 GLU 312 HB2 0.04 -0.05 0.07 -0.04 2.09 2.11 1oz3A1 GLU 312 HB3 0.05 0.03 0.02 -0.04 1.99 2.05 1oz3A1 GLU 312 HG2 0.06 0.05 0.02 -0.04 2.34 2.44 1oz3A1 GLU 312 HG3 0.05 -0.04 0.04 -0.04 2.34 2.35 1oz3A1 GLU 313 H 0.08 0.03 -0.20 -0.55 8.60 7.97 1oz3A1 GLU 313 HA 0.06 0.02 0.58 -0.75 4.29 4.19 1oz3A1 GLU 313 HB2 0.14 0.07 0.11 -0.04 2.09 2.36 1oz3A1 GLU 313 HB3 0.02 -0.04 0.06 -0.04 1.99 1.99 1oz3A1 GLU 313 HG2 0.01 0.01 0.04 -0.04 2.34 2.35 1oz3A1 GLU 313 HG3 0.04 -0.07 0.05 -0.04 2.34 2.32 1oz3A1 PHE 314 H 0.25 0.59 -0.14 -0.55 8.34 8.49 1oz3A1 PHE 314 HA 0.13 -0.06 0.37 -0.75 4.62 4.31 1oz3A1 PHE 314 HB2 -0.21 -0.03 0.05 -0.04 3.15 2.92 1oz3A1 PHE 314 HB3 -0.14 0.15 0.13 -0.04 3.06 3.16 1oz3A1 PHE 314 HD2 -0.69 0.01 -0.17 -0.04 7.28 6.39 1oz3A1 PHE 314 HE2 -1.74 -0.05 -0.10 -0.04 7.38 5.44 1oz3A1 PHE 314 HZ -2.16 0.00 -0.10 -0.04 7.32 5.02 1oz3A1 SER 315 H -0.55 0.20 0.26 -0.55 8.46 7.82 1oz3A1 SER 315 HA -0.08 0.16 0.53 -0.75 4.49 4.35 1oz3A1 SER 315 HB2 0.00 -0.11 0.12 -0.04 3.95 3.92 1oz3A1 SER 315 HB3 -0.01 0.24 0.05 -0.04 3.93 4.17 1oz3A1 TRP 316 H 0.22 0.24 0.11 -0.55 7.97 7.98 1oz3A1 TRP 316 HA -0.04 0.11 0.41 -0.75 4.62 4.35 1oz3A1 TRP 316 HB2 0.12 0.01 0.12 -0.04 3.23 3.43 1oz3A1 TRP 316 HB3 0.12 0.09 -0.08 -0.04 3.23 3.32 1oz3A1 TRP 316 HD1 0.43 0.04 0.03 -0.04 7.22 7.67 1oz3A1 TRP 316 HE1 0.43 0.00 -0.01 -0.04 10.20 10.58 1oz3A1 TRP 316 HE3 0.27 -0.04 -0.01 -0.04 7.59 7.77 1oz3A1 TRP 316 HZ2 0.12 0.09 -0.16 -0.04 7.44 7.45 1oz3A1 TRP 316 HZ3 0.31 0.09 -0.09 -0.04 7.13 7.40 1oz3A1 TRP 316 HH2 0.18 0.09 -0.08 -0.04 7.19 7.34 1oz3A1 SER 317 H 0.16 0.12 -0.08 -0.55 8.46 8.11 1oz3A1 SER 317 HA 0.15 0.13 0.37 -0.75 4.49 4.39 1oz3A1 SER 317 HB2 0.07 0.07 0.02 -0.04 3.95 4.06 1oz3A1 SER 317 HB3 0.09 0.04 0.09 -0.04 3.93 4.11 1oz3A1 GLN 318 H 0.01 0.08 -0.28 -0.55 8.47 7.73 1oz3A1 GLN 318 HA 0.03 0.08 0.40 -0.75 4.36 4.11 1oz3A1 GLN 318 HB2 -0.06 0.05 0.16 -0.04 2.15 2.26 1oz3A1 GLN 318 HB3 0.02 0.03 -0.04 -0.04 2.02 2.00 1oz3A1 GLN 318 HG2 0.02 -0.01 0.04 -0.04 2.40 2.41 1oz3A1 GLN 318 HG3 0.00 -0.02 0.05 -0.04 2.39 2.38 1oz3A1 GLN 318 HE21 0.00 0.01 0.01 -0.04 6.97 6.96 1oz3A1 GLN 318 HE22 0.01 -0.02 0.01 -0.04 7.69 7.65 1oz3A1 TYR 319 H -0.01 0.41 -0.12 -0.55 8.29 8.02 1oz3A1 TYR 319 HA -0.02 0.04 0.38 -0.75 4.56 4.19 1oz3A1 TYR 319 HB2 -0.64 0.07 0.11 -0.04 3.06 2.56 1oz3A1 TYR 319 HB3 -0.18 0.04 0.13 -0.04 2.98 2.93 1oz3A1 TYR 319 HD2 -0.04 0.00 -0.04 -0.04 7.15 7.03 1oz3A1 TYR 319 HE2 0.02 0.02 -0.04 -0.04 6.85 6.80 1oz3A1 LEU 320 H 0.22 0.61 -0.08 -0.55 8.37 8.57 1oz3A1 LEU 320 HA 0.09 0.01 0.43 -0.75 4.35 4.12 1oz3A1 LEU 320 HB2 0.17 0.04 0.08 -0.04 1.64 1.89 1oz3A1 LEU 320 HB3 0.14 0.10 0.04 -0.04 1.64 1.87 1oz3A1 LEU 320 HG 0.61 0.08 0.07 -0.04 1.64 2.36 1oz3A1 LEU 320 HD13 0.19 -0.03 -0.06 -0.04 0.93 0.99 1oz3A1 LEU 320 HD23 0.40 0.03 -0.15 -0.04 0.89 1.13 1oz3A1 ARG 321 H 0.06 0.28 -0.36 -0.55 8.46 7.89 1oz3A1 ARG 321 HA 0.03 0.06 0.54 -0.75 4.34 4.22 1oz3A1 ARG 321 HB2 0.04 -0.00 0.13 -0.04 1.90 2.03 1oz3A1 ARG 321 HB3 0.03 0.10 0.21 -0.04 1.80 2.11 1oz3A1 ARG 321 HG2 0.02 0.02 -0.28 -0.04 1.67 1.39 1oz3A1 ARG 321 HG3 0.02 -0.03 0.03 -0.04 1.67 1.65 1oz3A1 ARG 321 HD2 0.02 -0.03 0.01 -0.04 3.22 3.18 1oz3A1 ARG 321 HD3 0.02 -0.02 0.00 -0.04 3.22 3.19 1oz3A1 SER 322 H 0.00 0.39 -0.13 -0.55 8.46 8.17 1oz3A1 SER 322 HA -0.00 0.06 0.44 -0.75 4.49 4.23 1oz3A1 SER 322 HB2 0.02 -0.05 0.09 -0.04 3.95 3.97 1oz3A1 SER 322 HB3 0.00 0.07 0.19 -0.04 3.93 4.15 1oz3A1 THR 323 H -0.15 0.61 0.06 -0.55 8.28 8.26 1oz3A1 THR 323 HA -0.09 0.10 0.74 -0.75 4.39 4.39 1oz3A1 THR 323 HB -0.12 -0.01 0.08 -0.04 4.32 4.23 1oz3A1 THR 323 HG23 -0.59 0.01 0.05 -0.04 1.22 0.65 1oz3A1 ARG 324 H -0.02 0.25 -0.48 -0.55 8.46 7.66 1oz3A1 ARG 324 HA 0.01 0.09 0.32 -0.75 4.34 4.01 1oz3A1 ARG 324 HB2 -0.00 0.17 0.08 -0.04 1.90 2.10 1oz3A1 ARG 324 HB3 0.01 -0.09 0.19 -0.04 1.80 1.87 1oz3A1 ARG 324 HG2 -0.01 0.06 -0.36 -0.04 1.67 1.32 1oz3A1 ARG 324 HG3 -0.00 -0.09 -0.07 -0.04 1.67 1.47 1oz3A1 ARG 324 HD2 0.01 -0.07 0.06 -0.04 3.22 3.18 1oz3A1 ARG 324 HD3 0.01 0.21 0.09 -0.04 3.22 3.48 1oz3A1 ALA 325 H 0.01 -0.03 -0.29 -0.55 8.40 7.54 1oz3A1 ALA 325 HA 0.03 0.14 0.55 -0.75 4.34 4.31 1oz3A1 ALA 325 HB3 0.06 0.03 0.03 -0.04 1.41 1.50 1oz3A1 GLN 326 H 0.06 0.22 0.11 -0.55 8.47 8.31 1oz3A1 GLN 326 HA 0.06 0.08 0.82 -0.75 4.36 4.56 1oz3A1 GLN 326 HB2 0.03 -0.02 0.01 -0.04 2.15 2.14 1oz3A1 GLN 326 HB3 0.04 0.02 0.04 -0.04 2.02 2.07 1oz3A1 GLN 326 HG2 0.03 0.20 -0.47 -0.04 2.40 2.11 1oz3A1 GLN 326 HG3 0.02 -0.07 0.01 -0.04 2.39 2.31 1oz3A1 GLN 326 HE21 0.00 -0.06 -0.01 -0.04 6.97 6.87 1oz3A1 GLN 326 HE22 0.01 0.02 -0.00 -0.04 7.69 7.67 1oz3A1 ALA 327 H 0.04 0.05 0.08 -0.55 8.40 8.03 1oz3A1 ALA 327 HA 0.05 0.30 0.85 -0.75 4.34 4.79 1oz3A1 ALA 327 HB3 -0.16 -0.05 0.10 -0.04 1.41 1.26 1oz3A1 ALA 328 H 0.10 0.61 0.29 -0.55 8.40 8.84 1oz3A1 ALA 328 HA -0.01 0.04 0.49 -0.75 4.34 4.12 1oz3A1 ALA 328 HB3 0.22 -0.02 0.05 -0.04 1.41 1.63 1oz3A1 PRO 329 HA -0.04 0.03 0.52 -0.51 4.44 4.44 1oz3A1 PRO 329 HB2 -0.67 -0.07 0.02 -0.04 2.28 1.52 1oz3A1 PRO 329 HB3 -0.07 -0.01 0.11 -0.04 2.02 2.01 1oz3A1 PRO 329 HG2 -0.12 0.04 0.08 -0.04 2.03 1.99 1oz3A1 PRO 329 HG3 -0.04 0.07 0.11 -0.04 2.03 2.13 1oz3A1 PRO 329 HD2 -0.23 0.09 0.19 -0.04 3.68 3.68 1oz3A1 PRO 329 HD3 -0.07 0.25 0.25 -0.04 3.65 4.04 1oz3A1 LYS 330 H 0.01 0.14 0.18 -0.55 8.42 8.20 1oz3A1 LYS 330 HA 0.13 0.11 0.40 -0.75 4.32 4.20 1oz3A1 LYS 330 HB2 0.08 -0.06 0.13 -0.04 1.87 1.98 1oz3A1 LYS 330 HB3 0.10 0.05 -0.02 -0.04 1.79 1.88 1oz3A1 LYS 330 HG2 -0.03 0.04 0.07 -0.04 1.46 1.49 1oz3A1 LYS 330 HG3 -0.01 -0.00 0.11 -0.04 1.46 1.51 1oz3A1 LYS 330 HD2 0.08 -0.03 0.02 -0.04 1.69 1.71 1oz3A1 LYS 330 HD3 0.08 0.04 0.00 -0.04 1.68 1.76 1oz3A1 LYS 330 HE2 0.01 -0.03 0.03 -0.04 2.99 2.96 1oz3A1 LYS 330 HE3 0.03 -0.01 0.00 -0.04 2.99 2.97 1oz3A1 HIS 331 H -0.01 0.04 -0.25 -0.55 8.41 7.64 1oz3A1 HIS 331 HA 0.07 0.10 0.19 -0.75 4.63 4.23 1oz3A1 HIS 331 HB2 0.01 0.03 0.07 -0.04 3.26 3.33 1oz3A1 HIS 331 HB3 0.02 -0.04 0.05 -0.04 3.20 3.19 1oz3A1 HIS 331 HD2 -0.05 0.03 -0.26 -0.04 6.97 6.64 1oz3A1 HIS 331 HE1 -0.04 0.01 -0.01 -0.04 7.75 7.67 1oz3A1 LEU 332 H -0.36 0.31 -0.61 -0.55 8.37 7.17 1oz3A1 LEU 332 HA -0.21 0.08 0.62 -0.75 4.35 4.09 1oz3A1 LEU 332 HB2 -0.93 0.14 -0.09 -0.04 1.64 0.72 1oz3A1 LEU 332 HB3 -1.06 -0.04 0.01 -0.04 1.64 0.51 1oz3A1 LEU 332 HG -0.76 -0.07 -0.08 -0.04 1.64 0.68 1oz3A1 LEU 332 HD13 -0.89 0.00 -0.17 -0.04 0.93 -0.17 1oz3A1 LEU 332 HD23 -0.31 -0.03 -0.05 -0.04 0.89 0.46 1oz3A1 PHE 333 H 0.18 0.51 -0.22 -0.55 8.34 8.25 1oz3A1 PHE 333 HA 0.01 0.16 0.62 -0.75 4.62 4.65 1oz3A1 PHE 333 HB2 -0.04 0.06 0.10 -0.04 3.15 3.23 1oz3A1 PHE 333 HB3 -0.07 0.09 -0.05 -0.04 3.06 2.98 1oz3A1 PHE 333 HD2 -0.11 0.17 -0.16 -0.04 7.28 7.14 1oz3A1 PHE 333 HE2 -0.06 0.04 -0.34 -0.04 7.38 6.98 1oz3A1 PHE 333 HZ 0.13 -0.02 -0.16 -0.04 7.32 7.22 1oz3A1 VAL 334 H 0.06 0.28 0.13 -0.55 8.24 8.16 1oz3A1 VAL 334 HA 0.08 0.08 0.49 -0.75 4.13 4.03 1oz3A1 VAL 334 HB 0.06 -0.08 0.07 -0.04 2.12 2.13 1oz3A1 VAL 334 HG13 0.07 0.02 0.05 -0.04 0.97 1.07 1oz3A1 VAL 334 HG23 0.01 0.06 -0.21 -0.04 0.95 0.77 1oz3A1 SER 335 H 0.07 0.24 -0.21 -0.55 8.46 8.01 1oz3A1 SER 335 HA 0.07 0.03 0.98 -0.75 4.49 4.81 1oz3A1 SER 335 HB2 0.01 -0.01 -0.02 -0.04 3.95 3.89 1oz3A1 SER 335 HB3 -0.06 0.13 0.18 -0.04 3.93 4.13 1oz3A1 GLN 336 H 0.02 0.03 0.09 -0.55 8.47 8.07 1oz3A1 GLN 336 HA -0.04 0.21 0.59 -0.75 4.36 4.37 1oz3A1 GLN 336 HB2 -0.67 -0.03 0.02 -0.04 2.15 1.43 1oz3A1 GLN 336 HB3 -0.13 0.00 0.14 -0.04 2.02 1.99 1oz3A1 GLN 336 HG2 -0.00 0.09 -0.29 -0.04 2.40 2.16 1oz3A1 GLN 336 HG3 0.01 -0.04 -0.40 -0.04 2.39 1.93 1oz3A1 GLN 336 HE21 0.16 -0.13 -0.13 -0.04 6.97 6.83 1oz3A1 GLN 336 HE22 0.14 0.41 -0.02 -0.04 7.69 8.18 1oz3A1 SER 337 H 0.14 0.05 0.08 -0.55 8.46 8.18 1oz3A1 SER 337 HA 0.18 -0.08 0.38 -0.75 4.49 4.21 1oz3A1 SER 337 HB2 0.14 0.27 -0.06 -0.04 3.95 4.26 1oz3A1 SER 337 HB3 0.10 0.06 0.25 -0.04 3.93 4.30 1oz3A1 HIS 338 H 0.11 -0.11 -0.13 -0.55 8.41 7.73 1oz3A1 HIS 338 HA 0.07 0.23 0.75 -0.75 4.63 4.93 1oz3A1 HIS 338 HB2 0.09 -0.06 0.01 -0.04 3.26 3.25 1oz3A1 HIS 338 HB3 0.06 0.00 0.02 -0.04 3.20 3.25 1oz3A1 HIS 338 HD2 0.06 0.13 -0.14 -0.04 6.97 6.97 1oz3A1 HIS 338 HE1 0.06 -0.04 -0.04 -0.04 7.75 7.68 1oz3A1 SER 339 H 0.15 -0.14 0.02 -0.55 8.46 7.95 1oz3A1 SER 339 HA 0.11 0.17 0.74 -0.75 4.49 4.74 1oz3A1 SER 339 HB2 0.11 -0.12 -0.05 -0.04 3.95 3.85 1oz3A1 SER 339 HB3 0.10 0.12 0.04 -0.04 3.93 4.15 1oz3A1 PRO 340 HA 0.08 0.10 0.37 -0.51 4.44 4.48 1oz3A1 PRO 340 HB2 0.08 0.15 -0.07 -0.04 2.28 2.40 1oz3A1 PRO 340 HB3 0.07 -0.03 0.08 -0.04 2.02 2.10 1oz3A1 PRO 340 HG2 0.08 0.01 0.06 -0.04 2.03 2.15 1oz3A1 PRO 340 HG3 0.07 0.00 0.07 -0.04 2.03 2.13 1oz3A1 PRO 340 HD2 0.08 0.01 0.20 -0.04 3.68 3.94 1oz3A1 PRO 340 HD3 0.07 0.14 0.18 -0.04 3.65 4.00 1oz3A1 PRO 341 HA 0.14 0.34 0.41 -0.51 4.44 4.82 1oz3A1 PRO 341 HB2 0.09 -0.01 0.03 -0.04 2.28 2.36 1oz3A1 PRO 341 HB3 0.12 0.03 0.11 -0.04 2.02 2.24 1oz3A1 PRO 341 HG2 0.07 -0.03 0.08 -0.04 2.03 2.12 1oz3A1 PRO 341 HG3 0.10 0.05 0.09 -0.04 2.03 2.23 1oz3A1 PRO 341 HD2 0.07 0.02 0.16 -0.04 3.68 3.90 1oz3A1 PRO 341 HD3 0.08 0.15 0.22 -0.04 3.65 4.06 1oz3A1 PRO 342 HA 0.13 0.04 0.35 -0.51 4.44 4.45 1oz3A1 PRO 342 HB2 0.17 -0.03 -0.05 -0.04 2.28 2.33 1oz3A1 PRO 342 HB3 0.16 0.12 0.12 -0.04 2.02 2.38 1oz3A1 PRO 342 HG2 0.15 0.05 0.01 -0.04 2.03 2.20 1oz3A1 PRO 342 HG3 0.33 0.02 -0.16 -0.04 2.03 2.18 1oz3A1 PRO 342 HD2 0.17 0.03 0.18 -0.04 3.68 4.02 1oz3A1 PRO 342 HD3 0.19 0.31 0.22 -0.04 3.65 4.32 1oz3A1 LEU 343 H 0.17 0.16 0.13 -0.55 8.37 8.29 1oz3A1 LEU 343 HA 0.17 0.13 0.47 -0.75 4.35 4.37 1oz3A1 LEU 343 HB2 0.26 0.01 0.21 -0.04 1.64 2.07 1oz3A1 LEU 343 HB3 0.30 -0.02 0.06 -0.04 1.64 1.93 1oz3A1 LEU 343 HG 0.14 0.17 -0.15 -0.04 1.64 1.75 1oz3A1 LEU 343 HD13 0.13 -0.03 0.07 -0.04 0.93 1.06 1oz3A1 LEU 343 HD23 0.10 -0.01 -0.01 -0.04 0.89 0.92 1oz3A1 GLY 344 H 0.07 0.31 0.12 -0.55 8.43 8.38 1oz3A1 GLY 344 HA2 -0.18 -0.03 0.27 -0.51 4.01 3.56 1oz3A1 GLY 344 HA3 -0.64 0.14 0.63 -0.51 4.01 3.63 1oz3A1 PHE 345 H 0.04 0.23 -0.30 -0.55 8.34 7.76 1oz3A1 PHE 345 HA -0.39 0.10 0.41 -0.75 4.62 3.97 1oz3A1 PHE 345 HB2 -0.40 0.00 -0.03 -0.04 3.15 2.68 1oz3A1 PHE 345 HB3 -0.93 0.00 -0.10 -0.04 3.06 1.99 1oz3A1 PHE 345 HD2 -0.72 -0.01 -0.21 -0.04 7.28 6.31 1oz3A1 PHE 345 HE2 -0.50 0.12 -0.16 -0.04 7.38 6.80 1oz3A1 PHE 345 HZ -1.34 0.03 -0.21 -0.04 7.32 5.76 1oz3A1 GLN 346 H -0.15 0.25 0.19 -0.55 8.47 8.21 1oz3A1 GLN 346 HA -0.00 0.16 0.85 -0.75 4.36 4.61 1oz3A1 GLN 346 HB2 -0.06 0.04 -0.04 -0.04 2.15 2.06 1oz3A1 GLN 346 HB3 -0.02 0.01 0.04 -0.04 2.02 2.01 1oz3A1 GLN 346 HG2 -0.05 -0.09 -0.52 -0.04 2.40 1.69 1oz3A1 GLN 346 HG3 -0.03 -0.00 -0.10 -0.04 2.39 2.21 1oz3A1 GLN 346 HE21 0.04 0.01 -0.08 -0.04 6.97 6.90 1oz3A1 GLN 346 HE22 0.03 -0.07 -0.24 -0.04 7.69 7.37 1oz3A1 VAL 347 H 0.01 0.11 0.05 -0.55 8.24 7.86 1oz3A1 VAL 347 HA -0.00 0.07 0.30 -0.75 4.13 3.74 1oz3A1 VAL 347 HB -0.00 -0.02 0.08 -0.04 2.12 2.13 1oz3A1 VAL 347 HG13 -0.00 0.01 -0.11 -0.04 0.97 0.83 1oz3A1 VAL 347 HG23 0.04 -0.01 -0.17 -0.04 0.95 0.76 1oz3A1 GLY 348 H -0.00 0.69 0.30 -0.55 8.43 8.87 1oz3A1 GLY 348 HA2 0.01 -0.01 0.27 -0.51 4.01 3.78 1oz3A1 GLY 348 HA3 -0.01 0.13 0.52 -0.51 4.01 4.14 1oz3A1 LYS 350 HA 0.08 0.03 0.35 -0.75 4.32 4.03 1oz3A1 LYS 350 HB2 -0.10 -0.12 -0.01 -0.04 1.87 1.60 1oz3A1 LYS 350 HB3 0.20 -0.04 0.11 -0.04 1.79 2.02 1oz3A1 LYS 350 HG2 0.09 0.14 0.40 -0.04 1.46 2.05 1oz3A1 LYS 350 HG3 0.31 -0.10 -0.02 -0.04 1.46 1.61 1oz3A1 LYS 350 HD2 0.49 -0.02 -0.02 -0.04 1.69 2.11 1oz3A1 LYS 350 HD3 0.19 -0.01 -0.11 -0.04 1.68 1.71 1oz3A1 LYS 350 HE2 0.05 0.10 0.01 -0.04 2.99 3.11 1oz3A1 LYS 350 HE3 0.06 -0.07 -0.06 -0.04 2.99 2.88 1oz3A1 LEU 351 H 0.16 0.63 0.32 -0.55 8.37 8.93 1oz3A1 LEU 351 HA -0.11 -0.09 0.58 -0.75 4.35 3.97 1oz3A1 LEU 351 HB2 0.23 0.19 0.14 -0.04 1.64 2.17 1oz3A1 LEU 351 HB3 0.11 0.08 -0.18 -0.04 1.64 1.62 1oz3A1 LEU 351 HG 0.09 -0.03 -0.52 -0.04 1.64 1.14 1oz3A1 LEU 351 HD13 0.23 0.01 -0.21 -0.04 0.93 0.92 1oz3A1 LEU 351 HD23 0.04 0.02 -0.44 -0.04 0.89 0.46 1oz3A1 GLU 352 H 0.06 0.72 0.16 -0.55 8.60 8.99 1oz3A1 GLU 352 HA 0.29 0.30 0.93 -0.75 4.29 5.05 1oz3A1 GLU 352 HB2 0.19 0.05 -0.09 -0.04 2.09 2.20 1oz3A1 GLU 352 HB3 0.29 0.02 -0.11 -0.04 1.99 2.15 1oz3A1 GLU 352 HG2 0.59 0.08 -0.15 -0.04 2.34 2.82 1oz3A1 GLU 352 HG3 0.41 -0.09 -0.28 -0.04 2.34 2.33 1oz3A1 ALA 353 H 0.17 0.62 0.24 -0.55 8.40 8.88 1oz3A1 ALA 353 HA 0.11 0.25 1.03 -0.75 4.34 4.98 1oz3A1 ALA 353 HB3 -0.06 0.01 -0.17 -0.04 1.41 1.15 1oz3A1 VAL 354 H 0.23 0.74 0.28 -0.55 8.24 8.95 1oz3A1 VAL 354 HA 0.18 0.20 0.68 -0.75 4.13 4.44 1oz3A1 VAL 354 HB 0.27 -0.10 0.10 -0.04 2.12 2.35 1oz3A1 VAL 354 HG13 0.09 0.01 -0.35 -0.04 0.97 0.68 1oz3A1 VAL 354 HG23 0.20 0.02 -0.02 -0.04 0.95 1.11 1oz3A1 ASP 355 H 0.02 0.62 0.19 -0.55 8.40 8.68 1oz3A1 ASP 355 HA -0.18 0.06 0.62 -0.75 4.63 4.38 1oz3A1 ASP 355 HB2 -0.51 -0.07 0.05 -0.04 2.71 2.14 1oz3A1 ASP 355 HB3 -0.23 0.18 0.20 -0.04 2.70 2.80 1oz3A1 ARG 356 H 0.05 0.24 0.03 -0.55 8.46 8.23 1oz3A1 ARG 356 HA -0.20 0.02 -0.01 -0.75 4.34 3.40 1oz3A1 ARG 356 HB2 -0.21 0.08 0.09 -0.04 1.90 1.83 1oz3A1 ARG 356 HB3 -0.30 -0.04 0.08 -0.04 1.80 1.50 1oz3A1 ARG 356 HG2 -0.79 -0.04 -0.09 -0.04 1.67 0.71 1oz3A1 ARG 356 HG3 -0.87 0.12 -0.01 -0.04 1.67 0.87 1oz3A1 ARG 356 HD2 -0.55 0.01 0.01 -0.04 3.22 2.65 1oz3A1 ARG 356 HD3 -1.16 -0.08 -0.02 -0.04 3.22 1.92 1oz3A1 ASN 358 HA -0.07 -0.08 0.35 -0.75 4.76 4.21 1oz3A1 ASN 358 HB2 -0.21 -0.02 0.21 -0.04 2.88 2.82 1oz3A1 ASN 358 HB3 -0.11 -0.08 0.14 -0.04 2.79 2.69 1oz3A1 ASN 358 HD21 -0.08 -0.01 0.00 -0.04 7.03 6.90 1oz3A1 ASN 358 HD22 -0.25 -0.00 0.03 -0.04 7.74 7.47 1oz3A1 PRO 359 HA -0.02 0.17 0.13 -0.51 4.44 4.21 1oz3A1 PRO 359 HB2 -0.02 -0.05 -0.08 -0.04 2.28 2.08 1oz3A1 PRO 359 HB3 -0.03 -0.00 -0.02 -0.04 2.02 1.93 1oz3A1 PRO 359 HG2 -0.06 -0.07 0.02 -0.04 2.03 1.88 1oz3A1 PRO 359 HG3 -0.07 0.05 0.04 -0.04 2.03 2.01 1oz3A1 PRO 359 HD2 -0.05 -0.04 0.23 -0.04 3.68 3.77 1oz3A1 PRO 359 HD3 -0.07 0.40 -0.14 -0.04 3.65 3.80 1oz3A1 SER 360 H -0.03 0.05 -0.43 -0.55 8.46 7.50 1oz3A1 SER 360 HA 0.01 0.10 0.62 -0.75 4.49 4.46 1oz3A1 SER 360 HB2 -0.00 -0.02 0.08 -0.04 3.95 3.97 1oz3A1 SER 360 HB3 -0.02 -0.05 0.04 -0.04 3.93 3.86 1oz3A1 LEU 361 H -0.04 0.61 -0.08 -0.55 8.37 8.32 1oz3A1 LEU 361 HA 0.00 0.12 0.74 -0.75 4.35 4.45 1oz3A1 LEU 361 HB2 -0.13 0.04 0.12 -0.04 1.64 1.63 1oz3A1 LEU 361 HB3 -0.08 -0.03 -0.03 -0.04 1.64 1.45 1oz3A1 LEU 361 HG -0.09 0.02 0.02 -0.04 1.64 1.55 1oz3A1 LEU 361 HD13 -0.17 -0.01 0.01 -0.04 0.93 0.71 1oz3A1 LEU 361 HD23 -0.04 0.00 -0.15 -0.04 0.89 0.66 1oz3A1 VAL 362 H 0.07 0.29 0.19 -0.55 8.24 8.24 1oz3A1 VAL 362 HA 0.17 0.24 0.66 -0.75 4.13 4.44 1oz3A1 VAL 362 HB 0.22 0.05 0.07 -0.04 2.12 2.41 1oz3A1 VAL 362 HG13 0.29 -0.04 -0.30 -0.04 0.97 0.88 1oz3A1 VAL 362 HG23 0.25 0.02 -0.23 -0.04 0.95 0.95 1oz3A1 CYS 363 H 0.22 0.73 0.22 -0.55 8.50 9.12 1oz3A1 CYS 363 HA 0.02 0.14 1.07 -0.75 4.58 5.06 1oz3A1 CYS 363 HB2 0.45 0.02 -0.14 -0.04 2.97 3.26 1oz3A1 CYS 363 HB3 0.09 0.07 0.01 -0.04 2.97 3.10 1oz3A1 VAL 364 H -0.12 0.55 0.24 -0.55 8.24 8.36 1oz3A1 VAL 364 HA 0.18 0.05 0.56 -0.75 4.13 4.17 1oz3A1 VAL 364 HB -0.35 0.00 0.17 -0.04 2.12 1.90 1oz3A1 VAL 364 HG13 -0.24 -0.02 -0.10 -0.04 0.97 0.56 1oz3A1 VAL 364 HG23 -1.16 0.01 0.00 -0.04 0.95 -0.23 1oz3A1 ALA 365 H 0.34 0.52 0.45 -0.55 8.40 9.17 1oz3A1 ALA 365 HA -0.08 0.08 1.03 -0.75 4.34 4.62 1oz3A1 ALA 365 HB3 -0.32 -0.01 -0.24 -0.04 1.41 0.80 1oz3A1 SER 366 H -0.06 0.52 0.34 -0.55 8.46 8.72 1oz3A1 SER 366 HA 0.08 0.18 0.79 -0.75 4.49 4.78 1oz3A1 SER 366 HB2 0.17 -0.06 -0.10 -0.04 3.95 3.92 1oz3A1 SER 366 HB3 0.09 0.09 -0.08 -0.04 3.93 3.99 1oz3A1 VAL 367 H 0.00 0.25 0.12 -0.55 8.24 8.06 1oz3A1 VAL 367 HA 0.01 0.29 0.91 -0.75 4.13 4.58 1oz3A1 VAL 367 HB -0.05 0.17 0.13 -0.04 2.12 2.33 1oz3A1 VAL 367 HG13 0.00 -0.03 -0.34 -0.04 0.97 0.56 1oz3A1 VAL 367 HG23 -0.12 -0.01 -0.12 -0.04 0.95 0.65 1oz3A1 THR 368 H -0.05 0.53 0.25 -0.55 8.28 8.46 1oz3A1 THR 368 HA -0.00 0.19 1.13 -0.75 4.39 4.95 1oz3A1 THR 368 HB -0.06 0.01 0.09 -0.04 4.32 4.32 1oz3A1 THR 368 HG23 -0.06 0.00 -0.24 -0.04 1.22 0.89 1oz3A1 ASP 369 H -0.03 0.19 0.18 -0.55 8.40 8.20 1oz3A1 ASP 369 HA 0.16 0.16 0.58 -0.75 4.63 4.78 1oz3A1 ASP 369 HB2 0.10 0.05 -0.25 -0.04 2.71 2.57 1oz3A1 ASP 369 HB3 -0.18 -0.09 -0.03 -0.04 2.70 2.36 1oz3A1 VAL 370 H 0.30 0.31 0.14 -0.55 8.24 8.43 1oz3A1 VAL 370 HA 0.40 0.22 0.81 -0.75 4.13 4.81 1oz3A1 VAL 370 HB 0.16 -0.05 0.11 -0.04 2.12 2.30 1oz3A1 VAL 370 HG13 0.21 0.02 -0.07 -0.04 0.97 1.08 1oz3A1 VAL 370 HG23 0.13 -0.02 -0.20 -0.04 0.95 0.82 1oz3A1 VAL 371 H 0.45 0.75 0.13 -0.55 8.24 9.02 1oz3A1 VAL 371 HA 0.31 0.13 0.88 -0.75 4.13 4.70 1oz3A1 VAL 371 HB 0.16 -0.01 -0.00 -0.04 2.12 2.22 1oz3A1 VAL 371 HG13 0.18 -0.01 -0.18 -0.04 0.97 0.92 1oz3A1 VAL 371 HG23 0.54 0.00 -0.32 -0.04 0.95 1.13 1oz3A1 ASP 372 H 0.19 0.17 0.08 -0.55 8.40 8.30 1oz3A1 ASP 372 HA 0.14 0.14 0.18 -0.75 4.63 4.34 1oz3A1 ASP 372 HB2 0.11 0.16 0.06 -0.04 2.71 2.99 1oz3A1 ASP 372 HB3 0.10 0.01 0.23 -0.04 2.70 3.00 1oz3A1 SER 373 H 0.10 0.07 0.21 -0.55 8.46 8.29 1oz3A1 SER 373 HA 0.13 0.23 0.57 -0.75 4.49 4.67 1oz3A1 SER 373 HB2 0.08 -0.03 0.21 -0.04 3.95 4.17 1oz3A1 SER 373 HB3 0.09 0.01 0.06 -0.04 3.93 4.05 1oz3A1 ARG 374 H 0.17 0.49 -0.18 -0.55 8.46 8.39 1oz3A1 ARG 374 HA -0.02 0.28 1.13 -0.75 4.34 4.97 1oz3A1 ARG 374 HB2 0.14 0.04 0.05 -0.04 1.90 2.10 1oz3A1 ARG 374 HB3 0.26 0.00 0.06 -0.04 1.80 2.08 1oz3A1 ARG 374 HG2 -0.00 -0.02 -0.20 -0.04 1.67 1.40 1oz3A1 ARG 374 HG3 0.03 -0.09 -0.42 -0.04 1.67 1.15 1oz3A1 ARG 374 HD2 -0.01 -0.03 -0.08 -0.04 3.22 3.07 1oz3A1 ARG 374 HD3 0.01 -0.06 -0.04 -0.04 3.22 3.08 1oz3A1 PHE 375 H -0.48 0.61 0.41 -0.55 8.34 8.33 1oz3A1 PHE 375 HA 0.22 0.14 0.73 -0.75 4.62 4.96 1oz3A1 PHE 375 HB2 -0.03 0.03 0.13 -0.04 3.15 3.24 1oz3A1 PHE 375 HB3 0.05 0.07 -0.11 -0.04 3.06 3.03 1oz3A1 PHE 375 HD2 -0.17 0.03 -0.38 -0.04 7.28 6.73 1oz3A1 PHE 375 HE2 -0.62 -0.02 -0.26 -0.04 7.38 6.44 1oz3A1 PHE 375 HZ -0.97 0.05 -0.35 -0.04 7.32 6.01 1oz3A1 LEU 376 H -0.19 0.46 0.27 -0.55 8.37 8.37 1oz3A1 LEU 376 HA -0.93 0.18 0.65 -0.75 4.35 3.50 1oz3A1 LEU 376 HB2 -1.87 0.05 -0.07 -0.04 1.64 -0.29 1oz3A1 LEU 376 HB3 -0.48 -0.20 0.12 -0.04 1.64 1.04 1oz3A1 LEU 376 HG -0.38 -0.02 -0.45 -0.04 1.64 0.75 1oz3A1 LEU 376 HD13 -1.03 0.04 -0.33 -0.04 0.93 -0.44 1oz3A1 LEU 376 HD23 -0.21 0.01 -0.22 -0.04 0.89 0.44 1oz3A1 VAL 377 H -0.40 0.71 0.29 -0.55 8.24 8.29 1oz3A1 VAL 377 HA -0.14 0.18 0.76 -0.75 4.13 4.19 1oz3A1 VAL 377 HB -0.83 0.07 0.19 -0.04 2.12 1.51 1oz3A1 VAL 377 HG13 -0.58 -0.01 -0.29 -0.04 0.97 0.05 1oz3A1 VAL 377 HG23 -0.02 -0.00 -0.15 -0.04 0.95 0.73 1oz3A1 HIS 378 H -0.12 0.65 0.33 -0.55 8.41 8.73 1oz3A1 HIS 378 HA -0.12 0.13 0.84 -0.75 4.63 4.72 1oz3A1 HIS 378 HB2 -0.07 -0.01 -0.16 -0.04 3.26 2.98 1oz3A1 HIS 378 HB3 -0.05 0.02 -0.01 -0.04 3.20 3.11 1oz3A1 HIS 378 HD2 0.06 -0.05 -0.27 -0.04 6.97 6.66 1oz3A1 HIS 378 HE1 0.18 0.30 -0.11 -0.04 7.75 8.07 1oz3A1 PHE 379 H -0.08 0.17 0.03 -0.55 8.34 7.90 1oz3A1 PHE 379 HA -0.13 0.21 0.72 -0.75 4.62 4.67 1oz3A1 PHE 379 HB2 -0.18 -0.06 0.09 -0.04 3.15 2.96 1oz3A1 PHE 379 HB3 -0.15 0.06 -0.03 -0.04 3.06 2.90 1oz3A1 PHE 379 HD2 -0.12 -0.03 -0.22 -0.04 7.28 6.87 1oz3A1 PHE 379 HE2 -0.06 0.19 -0.20 -0.04 7.38 7.27 1oz3A1 PHE 379 HZ 0.09 0.30 -0.40 -0.04 7.32 7.27 1oz3A1 ASP 380 H 0.02 0.36 0.24 -0.55 8.40 8.48 1oz3A1 ASP 380 HA 0.09 0.02 0.25 -0.75 4.63 4.24 1oz3A1 ASP 380 HB2 0.09 0.00 0.07 -0.04 2.71 2.83 1oz3A1 ASP 380 HB3 0.22 -0.02 -0.05 -0.04 2.70 2.81 1oz3A1 ASN 381 H 0.19 0.17 0.17 -0.55 8.53 8.52 1oz3A1 ASN 381 HA 0.06 0.03 0.35 -0.75 4.76 4.45 1oz3A1 ASN 381 HB2 -0.10 0.12 0.18 -0.04 2.88 3.04 1oz3A1 ASN 381 HB3 -0.21 -0.03 0.15 -0.04 2.79 2.66 1oz3A1 ASN 381 HD21 0.14 0.04 -0.06 -0.04 7.03 7.10 1oz3A1 ASN 381 HD22 0.11 0.02 0.03 -0.04 7.74 7.86 1oz3A1 TRP 382 H 0.27 0.46 -0.39 -0.55 7.97 7.75 1oz3A1 TRP 382 HA 0.08 0.08 0.81 -0.75 4.62 4.83 1oz3A1 TRP 382 HB2 0.04 0.18 0.08 -0.04 3.23 3.49 1oz3A1 TRP 382 HB3 0.14 -0.08 0.13 -0.04 3.23 3.38 1oz3A1 TRP 382 HD1 -0.03 0.15 -0.22 -0.04 7.22 7.08 1oz3A1 TRP 382 HE1 -0.14 0.09 -0.03 -0.04 10.20 10.08 1oz3A1 TRP 382 HE3 0.09 -0.07 0.06 -0.04 7.59 7.63 1oz3A1 TRP 382 HZ2 -0.15 0.04 -0.01 -0.04 7.44 7.28 1oz3A1 TRP 382 HZ3 0.00 -0.03 0.01 -0.04 7.13 7.08 1oz3A1 TRP 382 HH2 -0.10 -0.01 0.01 -0.04 7.19 7.04 1oz3A1 ASP 383 H 0.43 0.06 0.12 -0.55 8.40 8.46 1oz3A1 ASP 383 HA 0.26 0.17 0.62 -0.75 4.63 4.93 1oz3A1 ASP 383 HB2 0.20 -0.08 0.21 -0.04 2.71 3.00 1oz3A1 ASP 383 HB3 0.18 0.07 0.13 -0.04 2.70 3.04 1oz3A1 ASP 384 H 0.22 0.17 0.12 -0.55 8.40 8.36 1oz3A1 ASP 384 HA 0.32 0.20 0.59 -0.75 4.63 4.98 1oz3A1 ASP 384 HB2 0.13 0.01 0.08 -0.04 2.71 2.89 1oz3A1 ASP 384 HB3 0.14 0.04 0.03 -0.04 2.70 2.87 1oz3A1 THR 385 H 0.10 0.01 -0.30 -0.55 8.28 7.54 1oz3A1 THR 385 HA -0.19 0.28 0.34 -0.75 4.39 4.06 1oz3A1 THR 385 HB -0.37 0.09 0.10 -0.04 4.32 4.09 1oz3A1 THR 385 HG23 -0.18 0.00 0.07 -0.04 1.22 1.07 1oz3A1 TYR 386 H 0.14 0.03 -0.35 -0.55 8.29 7.56 1oz3A1 TYR 386 HA -0.05 0.21 0.77 -0.75 4.56 4.73 1oz3A1 TYR 386 HB2 -0.18 -0.03 -0.02 -0.04 3.06 2.79 1oz3A1 TYR 386 HB3 -0.44 0.01 0.09 -0.04 2.98 2.60 1oz3A1 TYR 386 HD2 -0.19 0.03 -0.03 -0.04 7.15 6.92 1oz3A1 TYR 386 HE2 -0.06 -0.02 -0.03 -0.04 6.85 6.70 1oz3A1 ASP 387 H 0.17 0.23 -0.28 -0.55 8.40 7.97 1oz3A1 ASP 387 HA 0.10 0.12 0.55 -0.75 4.63 4.65 1oz3A1 ASP 387 HB2 0.07 0.08 0.05 -0.04 2.71 2.87 1oz3A1 ASP 387 HB3 -0.06 0.02 -0.00 -0.04 2.70 2.62 1oz3A1 TYR 388 H -0.36 0.41 0.32 -0.55 8.29 8.11 1oz3A1 TYR 388 HA 0.03 0.14 0.57 -0.75 4.56 4.54 1oz3A1 TYR 388 HB2 0.02 0.03 0.03 -0.04 3.06 3.10 1oz3A1 TYR 388 HB3 0.02 0.15 -0.02 -0.04 2.98 3.09 1oz3A1 TYR 388 HD2 0.04 0.13 -0.28 -0.04 7.15 6.99 1oz3A1 TYR 388 HE2 0.15 -0.00 -0.03 -0.04 6.85 6.93 1oz3A1 TRP 389 H 0.38 0.16 0.17 -0.55 7.97 8.14 1oz3A1 TRP 389 HA -0.06 0.21 0.65 -0.75 4.62 4.67 1oz3A1 TRP 389 HB2 -0.01 -0.03 0.12 -0.04 3.23 3.26 1oz3A1 TRP 389 HB3 -0.05 0.02 -0.05 -0.04 3.23 3.11 1oz3A1 TRP 389 HD1 0.01 -0.01 -0.02 -0.04 7.22 7.16 1oz3A1 TRP 389 HE1 -0.00 0.45 0.02 -0.04 10.20 10.63 1oz3A1 TRP 389 HE3 -0.01 0.03 -0.31 -0.04 7.59 7.26 1oz3A1 TRP 389 HZ2 0.20 0.08 -0.09 -0.04 7.44 7.59 1oz3A1 TRP 389 HZ3 0.16 0.03 -0.41 -0.04 7.13 6.88 1oz3A1 TRP 389 HH2 0.31 -0.02 -0.25 -0.04 7.19 7.18 1oz3A1 CYS 390 H -0.27 0.69 0.45 -0.55 8.50 8.82 1oz3A1 CYS 390 HA -0.05 0.07 0.38 -0.75 4.58 4.22 1oz3A1 CYS 390 HB2 -0.10 -0.19 0.28 -0.04 2.97 2.92 1oz3A1 CYS 390 HB3 0.08 0.16 0.06 -0.04 2.97 3.23 1oz3A1 ASP 391 H -0.20 0.09 0.23 -0.55 8.40 7.98 1oz3A1 ASP 391 HA -0.36 0.31 0.90 -0.75 4.63 4.73 1oz3A1 ASP 391 HB2 -0.04 0.17 0.26 -0.04 2.71 3.07 1oz3A1 ASP 391 HB3 -0.08 0.00 -0.03 -0.04 2.70 2.56 1oz3A1 PRO 392 HA -0.28 0.08 0.45 -0.51 4.44 4.19 1oz3A1 PRO 392 HB2 0.06 0.02 0.09 -0.04 2.28 2.41 1oz3A1 PRO 392 HB3 0.13 0.28 0.22 -0.04 2.02 2.60 1oz3A1 PRO 392 HG2 0.09 -0.00 0.16 -0.04 2.03 2.23 1oz3A1 PRO 392 HG3 0.00 0.02 0.08 -0.04 2.03 2.09 1oz3A1 PRO 392 HD2 0.01 0.09 0.30 -0.04 3.68 4.04 1oz3A1 PRO 392 HD3 0.05 0.26 0.28 -0.04 3.65 4.20 1oz3A1 SER 393 H -0.04 -0.03 -0.52 -0.55 8.46 7.33 1oz3A1 SER 393 HA 0.01 0.28 0.37 -0.75 4.49 4.39 1oz3A1 SER 393 HB2 0.00 -0.04 0.16 -0.04 3.95 4.02 1oz3A1 SER 393 HB3 0.02 0.07 0.01 -0.04 3.93 3.99 1oz3A1 SER 394 H -0.07 0.43 -0.15 -0.55 8.46 8.13 1oz3A1 SER 394 HA -0.11 0.04 0.41 -0.75 4.49 4.07 1oz3A1 SER 394 HB2 -0.04 -0.05 0.18 -0.04 3.95 4.01 1oz3A1 SER 394 HB3 -0.01 0.06 0.08 -0.04 3.93 4.02 1oz3A1 PRO 395 HA -0.34 0.19 0.62 -0.51 4.44 4.40 1oz3A1 PRO 395 HB2 -0.59 -0.01 0.10 -0.04 2.28 1.73 1oz3A1 PRO 395 HB3 -1.08 0.09 0.13 -0.04 2.02 1.12 1oz3A1 PRO 395 HG2 -1.32 0.01 0.03 -0.04 2.03 0.71 1oz3A1 PRO 395 HG3 -0.80 -0.00 0.10 -0.04 2.03 1.28 1oz3A1 PRO 395 HD2 -0.28 0.01 0.27 -0.04 3.68 3.64 1oz3A1 PRO 395 HD3 -0.39 0.22 0.26 -0.04 3.65 3.71 1oz3A1 TYR 396 H -0.22 0.01 -0.41 -0.55 8.29 7.12 1oz3A1 TYR 396 HA -0.11 0.19 0.59 -0.75 4.56 4.47 1oz3A1 TYR 396 HB2 -0.00 0.01 -0.02 -0.04 3.06 3.01 1oz3A1 TYR 396 HB3 0.04 0.03 0.11 -0.04 2.98 3.12 1oz3A1 TYR 396 HD2 -0.10 0.03 -0.04 -0.04 7.15 7.00 1oz3A1 TYR 396 HE2 -0.06 -0.01 -0.05 -0.04 6.85 6.69 1oz3A1 ILE 397 H -0.23 0.31 -0.27 -0.55 8.25 7.51 1oz3A1 ILE 397 HA -0.06 0.22 1.02 -0.75 4.18 4.60 1oz3A1 ILE 397 HB 0.34 0.02 -0.07 -0.04 1.89 2.14 1oz3A1 ILE 397 HG12 0.05 -0.09 -0.03 -0.04 1.49 1.37 1oz3A1 ILE 397 HG13 0.25 0.07 -0.14 -0.04 1.21 1.35 1oz3A1 ILE 397 HG23 0.19 -0.04 -0.24 -0.04 0.93 0.80 1oz3A1 ILE 397 HD13 0.13 -0.01 -0.14 -0.04 0.88 0.82 1oz3A1 HIS 398 H -0.06 0.76 0.34 -0.55 8.41 8.90 1oz3A1 HIS 398 HA -0.69 0.20 0.72 -0.75 4.63 4.10 1oz3A1 HIS 398 HB2 -0.41 -0.10 -0.07 -0.04 3.26 2.64 1oz3A1 HIS 398 HB3 -0.93 -0.03 0.05 -0.04 3.20 2.25 1oz3A1 HIS 398 HD2 -0.58 -0.06 -0.34 -0.04 6.97 5.95 1oz3A1 HIS 398 HE1 -0.50 -0.01 -0.07 -0.04 7.75 7.13 1oz3A1 PRO 399 HA -0.42 0.13 0.74 -0.51 4.44 4.38 1oz3A1 PRO 399 HB2 -0.26 0.09 0.09 -0.04 2.28 2.15 1oz3A1 PRO 399 HB3 -0.62 0.12 0.06 -0.04 2.02 1.54 1oz3A1 PRO 399 HG2 -0.12 -0.06 0.02 -0.04 2.03 1.83 1oz3A1 PRO 399 HG3 -0.27 0.08 0.11 -0.04 2.03 1.91 1oz3A1 PRO 399 HD2 -0.39 0.08 0.22 -0.04 3.68 3.54 1oz3A1 PRO 399 HD3 -1.39 0.23 0.15 -0.04 3.65 2.60 1oz3A1 VAL 400 H -0.32 0.28 0.19 -0.55 8.24 7.85 1oz3A1 VAL 400 HA -0.60 -0.01 0.46 -0.75 4.13 3.23 1oz3A1 VAL 400 HB -0.49 0.04 0.12 -0.04 2.12 1.75 1oz3A1 VAL 400 HG13 -1.26 -0.01 -0.16 -0.04 0.97 -0.51 1oz3A1 VAL 400 HG23 -1.20 0.06 -0.11 -0.04 0.95 -0.34 1oz3A1 GLY 401 H 0.00 0.09 0.13 -0.55 8.43 8.11 1oz3A1 GLY 401 HA2 0.09 -0.05 0.31 -0.51 4.01 3.84 1oz3A1 GLY 401 HA3 -0.03 0.24 0.66 -0.51 4.01 4.38 1oz3A1 TRP 402 H 0.19 0.62 -0.18 -0.55 7.97 8.05 1oz3A1 TRP 402 HA -0.08 0.07 0.18 -0.75 4.62 4.04 1oz3A1 TRP 402 HB2 -0.12 0.11 0.06 -0.04 3.23 3.23 1oz3A1 TRP 402 HB3 -0.05 -0.05 0.03 -0.04 3.23 3.12 1oz3A1 TRP 402 HD1 -0.10 -0.00 -0.00 -0.04 7.22 7.08 1oz3A1 TRP 402 HE1 -0.12 0.02 -0.04 -0.04 10.20 10.03 1oz3A1 TRP 402 HE3 -0.14 -0.09 -0.25 -0.04 7.59 7.07 1oz3A1 TRP 402 HZ2 -0.23 0.01 -0.07 -0.04 7.44 7.11 1oz3A1 TRP 402 HZ3 -0.13 0.03 -0.16 -0.04 7.13 6.82 1oz3A1 TRP 402 HH2 -0.18 0.03 -0.10 -0.04 7.19 6.90 1oz3A1 CYS 403 H 0.33 0.07 -0.12 -0.55 8.50 8.23 1oz3A1 CYS 403 HA -0.22 0.10 0.28 -0.75 4.58 3.99 1oz3A1 CYS 403 HB2 0.21 -0.16 -0.02 -0.04 2.97 2.96 1oz3A1 CYS 403 HB3 0.07 0.41 -0.13 -0.04 2.97 3.27 1oz3A1 GLN 404 H 0.07 -0.00 -0.30 -0.55 8.47 7.69 1oz3A1 GLN 404 HA -0.03 0.08 0.41 -0.75 4.36 4.07 1oz3A1 GLN 404 HB2 0.09 -0.09 0.09 -0.04 2.15 2.20 1oz3A1 GLN 404 HB3 0.03 0.11 0.10 -0.04 2.02 2.22 1oz3A1 GLN 404 HG2 -0.01 0.04 -0.05 -0.04 2.40 2.35 1oz3A1 GLN 404 HG3 0.02 0.01 0.06 -0.04 2.39 2.43 1oz3A1 GLN 404 HE21 0.03 -0.04 0.00 -0.04 6.97 6.92 1oz3A1 GLN 404 HE22 0.01 0.03 -0.02 -0.04 7.69 7.67 1oz3A1 LYS 405 H -0.12 0.43 -0.17 -0.55 8.42 8.01 1oz3A1 LYS 405 HA -0.10 0.01 0.36 -0.75 4.32 3.83 1oz3A1 LYS 405 HB2 -0.19 0.09 0.10 -0.04 1.87 1.83 1oz3A1 LYS 405 HB3 -0.14 -0.03 0.02 -0.04 1.79 1.60 1oz3A1 LYS 405 HG2 -0.05 -0.05 0.01 -0.04 1.46 1.33 1oz3A1 LYS 405 HG3 -0.04 0.04 0.02 -0.04 1.46 1.44 1oz3A1 LYS 405 HD2 -0.01 0.00 -0.14 -0.04 1.69 1.50 1oz3A1 LYS 405 HD3 -0.03 -0.00 -0.03 -0.04 1.68 1.58 1oz3A1 LYS 405 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.88 1oz3A1 LYS 405 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1oz3A1 GLN 406 H -0.48 0.43 -0.21 -0.55 8.47 7.67 1oz3A1 GLN 406 HA -0.35 0.12 0.72 -0.75 4.36 4.09 1oz3A1 GLN 406 HB2 -1.21 -0.01 -0.01 -0.04 2.15 0.88 1oz3A1 GLN 406 HB3 -0.75 -0.04 0.07 -0.04 2.02 1.26 1oz3A1 GLN 406 HG2 -1.31 0.11 -0.01 -0.04 2.40 1.16 1oz3A1 GLN 406 HG3 -2.83 -0.05 -0.07 -0.04 2.39 -0.61 1oz3A1 GLN 406 HE21 -0.10 -0.03 -0.06 -0.04 6.97 6.75 1oz3A1 GLN 406 HE22 -0.30 -0.04 -0.09 -0.04 7.69 7.22 1oz3A1 GLY 407 H -0.20 0.27 -0.33 -0.55 8.43 7.63 1oz3A1 GLY 407 HA2 -0.10 -0.02 0.29 -0.51 4.01 3.67 1oz3A1 GLY 407 HA3 -0.11 -0.01 0.51 -0.51 4.01 3.88 1oz3A1 LYS 408 H -0.17 0.50 0.06 -0.55 8.42 8.25 1oz3A1 LYS 408 HA -0.05 0.22 0.93 -0.75 4.32 4.67 1oz3A1 LYS 408 HB2 -0.11 -0.14 -0.01 -0.04 1.87 1.57 1oz3A1 LYS 408 HB3 0.03 0.09 0.02 -0.04 1.79 1.89 1oz3A1 LYS 408 HG2 -0.06 0.03 -0.10 -0.04 1.46 1.29 1oz3A1 LYS 408 HG3 -0.24 0.07 -0.51 -0.04 1.46 0.73 1oz3A1 LYS 408 HD2 -0.59 -0.07 -0.13 -0.04 1.69 0.86 1oz3A1 LYS 408 HD3 0.16 0.02 -0.08 -0.04 1.68 1.74 1oz3A1 LYS 408 HE2 -0.13 0.08 -0.07 -0.04 2.99 2.82 1oz3A1 LYS 408 HE3 0.07 -0.04 -0.06 -0.04 2.99 2.92 1oz3A1 PRO 409 HA 0.00 0.02 0.54 -0.51 4.44 4.50 1oz3A1 PRO 409 HB2 -0.01 0.05 -0.12 -0.04 2.28 2.17 1oz3A1 PRO 409 HB3 -0.01 -0.00 0.06 -0.04 2.02 2.04 1oz3A1 PRO 409 HG2 0.01 0.06 0.10 -0.04 2.03 2.16 1oz3A1 PRO 409 HG3 -0.00 0.02 0.07 -0.04 2.03 2.07 1oz3A1 PRO 409 HD2 0.01 0.12 0.24 -0.04 3.68 4.00 1oz3A1 PRO 409 HD3 -0.01 0.15 0.15 -0.04 3.65 3.90 1oz3A1 LEU 410 H -0.00 0.15 0.16 -0.55 8.37 8.13 1oz3A1 LEU 410 HA 0.05 0.25 0.65 -0.75 4.35 4.54 1oz3A1 LEU 410 HB2 0.06 -0.04 0.00 -0.04 1.64 1.63 1oz3A1 LEU 410 HB3 -0.06 0.01 0.05 -0.04 1.64 1.59 1oz3A1 LEU 410 HG 0.22 -0.14 -0.10 -0.04 1.64 1.58 1oz3A1 LEU 410 HD13 -0.31 -0.02 -0.15 -0.04 0.93 0.41 1oz3A1 LEU 410 HD23 0.05 0.06 -0.22 -0.04 0.89 0.74 1oz3A1 THR 411 H -0.03 0.72 0.37 -0.55 8.28 8.79 1oz3A1 THR 411 HA -0.11 0.13 0.70 -0.75 4.39 4.36 1oz3A1 THR 411 HB -0.05 -0.09 0.10 -0.04 4.32 4.24 1oz3A1 THR 411 HG23 -0.03 0.05 -0.10 -0.04 1.22 1.10 1oz3A1 PRO 412 HA -1.01 0.02 0.55 -0.51 4.44 3.49 1oz3A1 PRO 412 HB2 -0.43 0.05 0.01 -0.04 2.28 1.87 1oz3A1 PRO 412 HB3 -0.97 -0.05 0.09 -0.04 2.02 1.05 1oz3A1 PRO 412 HG2 -0.13 0.03 0.02 -0.04 2.03 1.91 1oz3A1 PRO 412 HG3 -0.17 0.14 0.10 -0.04 2.03 2.06 1oz3A1 PRO 412 HD2 -0.12 0.05 0.23 -0.04 3.68 3.80 1oz3A1 PRO 412 HD3 -0.20 0.38 0.30 -0.04 3.65 4.09 1oz3A1 PRO 413 HA 0.01 0.22 0.44 -0.51 4.44 4.61 1oz3A1 PRO 413 HB2 0.02 -0.11 -0.03 -0.04 2.28 2.12 1oz3A1 PRO 413 HB3 0.00 0.08 -0.10 -0.04 2.02 1.96 1oz3A1 PRO 413 HG2 -0.54 0.01 0.03 -0.04 2.03 1.49 1oz3A1 PRO 413 HG3 -0.38 0.08 0.06 -0.04 2.03 1.75 1oz3A1 PRO 413 HD2 -0.94 0.04 0.17 -0.04 3.68 2.91 1oz3A1 PRO 413 HD3 -1.32 0.09 0.22 -0.04 3.65 2.60 1oz3A1 GLN 414 H -0.27 0.34 0.15 -0.55 8.47 8.15 1oz3A1 GLN 414 HA -0.33 0.07 0.19 -0.75 4.36 3.54 1oz3A1 GLN 414 HB2 -2.94 -0.01 0.01 -0.04 2.15 -0.83 1oz3A1 GLN 414 HB3 -0.84 0.07 -0.01 -0.04 2.02 1.20 1oz3A1 GLN 414 HG2 -0.59 -0.01 -0.24 -0.04 2.40 1.51 1oz3A1 GLN 414 HG3 -1.41 -0.04 0.03 -0.04 2.39 0.93 1oz3A1 GLN 414 HE21 -0.31 -0.07 0.07 -0.04 6.97 6.61 1oz3A1 GLN 414 HE22 -1.18 -0.03 0.03 -0.04 7.69 6.48 1oz3A1 ASP 415 H -0.12 0.01 -0.28 -0.55 8.40 7.46 1oz3A1 ASP 415 HA -0.10 0.42 1.07 -0.75 4.63 5.25 1oz3A1 ASP 415 HB2 -0.18 -0.02 -0.21 -0.04 2.71 2.26 1oz3A1 ASP 415 HB3 -0.09 -0.07 0.10 -0.04 2.70 2.59 1oz3A1 TYR 416 H 0.07 0.55 -0.13 -0.55 8.29 8.23 1oz3A1 TYR 416 HA -0.02 0.01 0.13 -0.75 4.56 3.93 1oz3A1 TYR 416 HB2 -0.11 0.15 0.07 -0.04 3.06 3.13 1oz3A1 TYR 416 HB3 -0.05 -0.03 -0.04 -0.04 2.98 2.82 1oz3A1 TYR 416 HD2 0.05 -0.04 -0.19 -0.04 7.15 6.93 1oz3A1 TYR 416 HE2 0.15 0.01 -0.06 -0.04 6.85 6.92 1oz3A1 PRO 417 HA -0.10 0.12 0.37 -0.51 4.44 4.32 1oz3A1 PRO 417 HB2 -0.16 0.00 0.02 -0.04 2.28 2.10 1oz3A1 PRO 417 HB3 -0.17 0.04 0.12 -0.04 2.02 1.96 1oz3A1 PRO 417 HG2 -0.73 -0.09 0.07 -0.04 2.03 1.25 1oz3A1 PRO 417 HG3 -0.45 0.06 0.07 -0.04 2.03 1.67 1oz3A1 PRO 417 HD2 -1.74 0.04 0.15 -0.04 3.68 2.10 1oz3A1 PRO 417 HD3 -0.40 0.18 0.14 -0.04 3.65 3.53 1oz3A1 ASP 418 H -0.04 0.08 -0.20 -0.55 8.40 7.70 1oz3A1 ASP 418 HA 0.02 0.32 0.96 -0.75 4.63 5.18 1oz3A1 ASP 418 HB2 0.05 -0.07 0.13 -0.04 2.71 2.77 1oz3A1 ASP 418 HB3 0.01 0.05 -0.05 -0.04 2.70 2.67 1oz3A1 PRO 419 HA 0.22 -0.03 -0.12 -0.51 4.44 3.99 1oz3A1 PRO 419 HB2 0.02 0.04 -0.01 -0.04 2.28 2.29 1oz3A1 PRO 419 HB3 0.06 0.13 -0.00 -0.04 2.02 2.17 1oz3A1 PRO 419 HG2 0.03 -0.06 0.05 -0.04 2.03 2.01 1oz3A1 PRO 419 HG3 0.02 0.10 0.02 -0.04 2.03 2.13 1oz3A1 PRO 419 HD2 0.03 0.03 0.09 -0.04 3.68 3.78 1oz3A1 PRO 419 HD3 0.04 0.45 -0.11 -0.04 3.65 3.99 1oz3A1 ASP 420 H 0.05 0.10 -0.25 -0.55 8.40 7.74 1oz3A1 ASP 420 HA 0.02 0.08 0.43 -0.75 4.63 4.41 1oz3A1 ASP 420 HB2 0.03 -0.04 0.02 -0.04 2.71 2.68 1oz3A1 ASP 420 HB3 0.02 0.01 -0.00 -0.04 2.70 2.69 1oz3A1 ASN 421 H 0.07 0.54 -0.10 -0.55 8.53 8.49 1oz3A1 ASN 421 HA 0.03 0.23 0.89 -0.75 4.76 5.16 1oz3A1 ASN 421 HB2 0.05 0.01 0.07 -0.04 2.88 2.96 1oz3A1 ASN 421 HB3 0.02 -0.06 0.14 -0.04 2.79 2.85 1oz3A1 ASN 421 HD21 0.02 -0.01 -0.05 -0.04 7.03 6.94 1oz3A1 ASN 421 HD22 0.03 0.00 -0.02 -0.04 7.74 7.71 1oz3A1 PHE 422 H 0.15 0.40 -0.34 -0.55 8.34 8.00 1oz3A1 PHE 422 HA -0.09 -0.09 0.37 -0.75 4.62 4.06 1oz3A1 PHE 422 HB2 -0.34 0.01 0.08 -0.04 3.15 2.85 1oz3A1 PHE 422 HB3 -0.25 0.10 0.03 -0.04 3.06 2.90 1oz3A1 PHE 422 HD2 -1.22 -0.01 -0.22 -0.04 7.28 5.80 1oz3A1 PHE 422 HE2 -1.61 -0.04 -0.10 -0.04 7.38 5.59 1oz3A1 PHE 422 HZ -1.40 0.01 -0.06 -0.04 7.32 5.84 1oz3A1 CYS 423 H -0.96 0.17 0.23 -0.55 8.50 7.40 1oz3A1 CYS 423 HA -0.13 0.15 0.69 -0.75 4.58 4.53 1oz3A1 CYS 423 HB2 -0.07 0.19 0.02 -0.04 2.97 3.07 1oz3A1 CYS 423 HB3 -0.16 0.07 0.11 -0.04 2.97 2.96 1oz3A1 TRP 424 H 0.15 0.22 0.13 -0.55 7.97 7.92 1oz3A1 TRP 424 HA -0.05 0.12 0.40 -0.75 4.62 4.34 1oz3A1 TRP 424 HB2 0.05 -0.01 0.12 -0.04 3.23 3.35 1oz3A1 TRP 424 HB3 0.06 0.07 -0.11 -0.04 3.23 3.21 1oz3A1 TRP 424 HD1 0.12 -0.00 0.01 -0.04 7.22 7.31 1oz3A1 TRP 424 HE1 0.11 -0.01 -0.04 -0.04 10.20 10.22 1oz3A1 TRP 424 HE3 0.27 -0.07 0.02 -0.04 7.59 7.76 1oz3A1 TRP 424 HZ2 0.08 0.10 -0.13 -0.04 7.44 7.45 1oz3A1 TRP 424 HZ3 0.35 0.08 -0.03 -0.04 7.13 7.49 1oz3A1 TRP 424 HH2 0.14 0.12 0.12 -0.04 7.19 7.53 1oz3A1 GLU 425 H 0.12 0.10 -0.07 -0.55 8.60 8.21 1oz3A1 GLU 425 HA 0.12 0.14 0.26 -0.75 4.29 4.06 1oz3A1 GLU 425 HB2 0.06 -0.02 0.10 -0.04 2.09 2.19 1oz3A1 GLU 425 HB3 0.05 0.06 0.06 -0.04 1.99 2.12 1oz3A1 GLU 425 HG2 0.07 -0.04 0.02 -0.04 2.34 2.36 1oz3A1 GLU 425 HG3 0.04 0.04 0.02 -0.04 2.34 2.40 1oz3A1 LYS 426 H -0.00 0.02 -0.29 -0.55 8.42 7.59 1oz3A1 LYS 426 HA 0.03 0.12 0.59 -0.75 4.32 4.31 1oz3A1 LYS 426 HB2 -0.02 -0.01 0.06 -0.04 1.87 1.86 1oz3A1 LYS 426 HB3 -0.09 0.07 0.10 -0.04 1.79 1.83 1oz3A1 LYS 426 HG2 0.01 0.03 -0.02 -0.04 1.46 1.43 1oz3A1 LYS 426 HG3 0.04 0.01 -0.23 -0.04 1.46 1.24 1oz3A1 LYS 426 HD2 0.02 -0.03 0.09 -0.04 1.69 1.73 1oz3A1 LYS 426 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 1oz3A1 LYS 426 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 1oz3A1 LYS 426 HE3 0.02 0.02 -0.01 -0.04 2.99 2.97 1oz3A1 TYR 427 H -0.07 0.47 0.06 -0.55 8.29 8.19 1oz3A1 TYR 427 HA 0.03 0.03 0.58 -0.75 4.56 4.45 1oz3A1 TYR 427 HB2 -0.61 0.02 0.15 -0.04 3.06 2.58 1oz3A1 TYR 427 HB3 0.07 0.07 0.09 -0.04 2.98 3.18 1oz3A1 TYR 427 HD2 0.25 -0.01 -0.01 -0.04 7.15 7.34 1oz3A1 TYR 427 HE2 0.23 0.02 -0.04 -0.04 6.85 7.01 1oz3A1 LEU 428 H 0.22 0.49 -0.25 -0.55 8.37 8.28 1oz3A1 LEU 428 HA 0.04 0.06 0.34 -0.75 4.35 4.04 1oz3A1 LEU 428 HB2 0.11 0.03 0.12 -0.04 1.64 1.86 1oz3A1 LEU 428 HB3 0.06 0.20 0.06 -0.04 1.64 1.92 1oz3A1 LEU 428 HG 0.46 0.08 0.04 -0.04 1.64 2.17 1oz3A1 LEU 428 HD13 -0.01 -0.04 -0.05 -0.04 0.93 0.79 1oz3A1 LEU 428 HD23 0.12 0.00 -0.20 -0.04 0.89 0.77 1oz3A1 GLU 429 H 0.05 0.23 -0.25 -0.55 8.60 8.09 1oz3A1 GLU 429 HA 0.01 0.11 0.74 -0.75 4.29 4.39 1oz3A1 GLU 429 HB2 0.03 0.13 0.21 -0.04 2.09 2.41 1oz3A1 GLU 429 HB3 0.02 0.01 0.06 -0.04 1.99 2.03 1oz3A1 GLU 429 HG2 0.01 -0.01 0.09 -0.04 2.34 2.39 1oz3A1 GLU 429 HG3 0.01 0.01 0.06 -0.04 2.34 2.38 1oz3A1 GLU 430 H 0.02 0.51 -0.02 -0.55 8.60 8.56 1oz3A1 GLU 430 HA 0.01 0.05 0.61 -0.75 4.29 4.20 1oz3A1 GLU 430 HB2 0.04 -0.04 0.11 -0.04 2.09 2.16 1oz3A1 GLU 430 HB3 0.05 -0.06 0.11 -0.04 1.99 2.06 1oz3A1 GLU 430 HG2 0.14 0.00 0.24 -0.04 2.34 2.68 1oz3A1 GLU 430 HG3 -0.01 0.12 0.00 -0.04 2.34 2.42 1oz3A1 THR 431 H -0.10 0.28 -0.39 -0.55 8.28 7.52 1oz3A1 THR 431 HA -0.06 0.15 0.74 -0.75 4.39 4.47 1oz3A1 THR 431 HB -0.13 -0.02 0.12 -0.04 4.32 4.26 1oz3A1 THR 431 HG23 -0.53 0.02 -0.04 -0.04 1.22 0.63 1oz3A1 GLY 432 H -0.03 0.18 -0.19 -0.55 8.43 7.84 1oz3A1 GLY 432 HA2 -0.01 -0.02 0.35 -0.51 4.01 3.82 1oz3A1 GLY 432 HA3 -0.02 -0.02 0.39 -0.51 4.01 3.86 1oz3A1 ALA 433 H -0.02 0.32 0.05 -0.55 8.40 8.20 1oz3A1 ALA 433 HA -0.01 0.20 0.87 -0.75 4.34 4.64 1oz3A1 ALA 433 HB3 -0.00 0.04 0.01 -0.04 1.41 1.42 1oz3A1 SER 434 H -0.03 0.25 0.11 -0.55 8.46 8.25 1oz3A1 SER 434 HA -0.04 0.10 0.89 -0.75 4.49 4.69 1oz3A1 SER 434 HB2 -0.05 -0.01 0.07 -0.04 3.95 3.91 1oz3A1 SER 434 HB3 -0.03 -0.01 -0.07 -0.04 3.93 3.78 1oz3A1 ALA 435 H -0.10 0.01 0.12 -0.55 8.40 7.88 1oz3A1 ALA 435 HA -0.20 0.24 0.59 -0.75 4.34 4.22 1oz3A1 ALA 435 HB3 -0.23 -0.05 0.07 -0.04 1.41 1.17 1oz3A1 VAL 436 H -0.18 0.65 0.37 -0.55 8.24 8.52 1oz3A1 VAL 436 HA -0.38 0.13 0.63 -0.75 4.13 3.76 1oz3A1 VAL 436 HB -0.17 -0.10 0.08 -0.04 2.12 1.89 1oz3A1 VAL 436 HG13 -1.53 0.05 -0.22 -0.04 0.97 -0.77 1oz3A1 VAL 436 HG23 -0.38 0.03 0.04 -0.04 0.95 0.61 1oz3A1 PRO 437 HA -0.21 -0.00 0.47 -0.51 4.44 4.19 1oz3A1 PRO 437 HB2 -1.75 -0.10 0.04 -0.04 2.28 0.43 1oz3A1 PRO 437 HB3 -0.20 -0.01 0.12 -0.04 2.02 1.88 1oz3A1 PRO 437 HG2 -0.40 0.01 0.12 -0.04 2.03 1.72 1oz3A1 PRO 437 HG3 -0.10 0.05 0.13 -0.04 2.03 2.07 1oz3A1 PRO 437 HD2 -0.65 0.17 0.26 -0.04 3.68 3.42 1oz3A1 PRO 437 HD3 -0.30 0.25 0.33 -0.04 3.65 3.89 1oz3A1 THR 438 H -0.09 0.12 0.21 -0.55 8.28 7.97 1oz3A1 THR 438 HA -0.02 0.10 0.43 -0.75 4.39 4.14 1oz3A1 THR 438 HB 0.06 -0.07 0.14 -0.04 4.32 4.40 1oz3A1 THR 438 HG23 0.04 0.02 -0.05 -0.04 1.22 1.19 1oz3A1 TRP 439 H 0.02 0.01 -0.23 -0.55 7.97 7.22 1oz3A1 TRP 439 HA 0.08 0.12 0.37 -0.75 4.62 4.43 1oz3A1 TRP 439 HB2 0.03 0.04 0.04 -0.04 3.23 3.30 1oz3A1 TRP 439 HB3 0.03 -0.06 0.06 -0.04 3.23 3.22 1oz3A1 TRP 439 HD1 -0.00 -0.05 0.01 -0.04 7.22 7.14 1oz3A1 TRP 439 HE1 -0.03 0.00 0.00 -0.04 10.20 10.14 1oz3A1 TRP 439 HE3 0.02 0.03 -0.53 -0.04 7.59 7.07 1oz3A1 TRP 439 HZ2 -0.04 -0.01 -0.04 -0.04 7.44 7.31 1oz3A1 TRP 439 HZ3 0.02 0.07 -0.11 -0.04 7.13 7.06 1oz3A1 TRP 439 HH2 -0.01 -0.07 -0.24 -0.04 7.19 6.83 1oz3A1 ALA 440 H -0.88 0.38 -0.42 -0.55 8.40 6.94 1oz3A1 ALA 440 HA -0.15 0.06 0.40 -0.75 4.34 3.89 1oz3A1 ALA 440 HB3 -1.09 0.00 0.07 -0.04 1.41 0.35 1oz3A1 PHE 441 H 0.24 0.32 -0.37 -0.55 8.34 7.98 1oz3A1 PHE 441 HA 0.16 0.14 0.56 -0.75 4.62 4.73 1oz3A1 PHE 441 HB2 0.01 0.07 0.19 -0.04 3.15 3.37 1oz3A1 PHE 441 HB3 0.02 0.01 -0.00 -0.04 3.06 3.05 1oz3A1 PHE 441 HD2 -0.10 0.15 -0.13 -0.04 7.28 7.15 1oz3A1 PHE 441 HE2 -0.16 0.03 -0.36 -0.04 7.38 6.84 1oz3A1 PHE 441 HZ -0.16 -0.01 -0.19 -0.04 7.32 6.92 1oz3A1 LYS 442 H 0.13 0.50 0.11 -0.55 8.42 8.61 1oz3A1 LYS 442 HA 0.14 0.14 0.90 -0.75 4.32 4.74 1oz3A1 LYS 442 HB2 0.10 -0.08 0.14 -0.04 1.87 1.99 1oz3A1 LYS 442 HB3 0.11 -0.04 0.03 -0.04 1.79 1.86 1oz3A1 LYS 442 HG2 0.16 0.10 -0.46 -0.04 1.46 1.21 1oz3A1 LYS 442 HG3 0.15 -0.08 -0.03 -0.04 1.46 1.45 1oz3A1 LYS 442 HD2 0.14 -0.09 -0.04 -0.04 1.69 1.66 1oz3A1 LYS 442 HD3 0.19 0.13 -0.19 -0.04 1.68 1.77 1oz3A1 LYS 442 HE2 0.36 0.18 -0.02 -0.04 2.99 3.46 1oz3A1 LYS 442 HE3 0.22 -0.06 -0.02 -0.04 2.99 3.09 1oz3A1 VAL 443 H 0.10 0.12 -0.06 -0.55 8.24 7.85 1oz3A1 VAL 443 HA -0.00 0.07 0.26 -0.75 4.13 3.70 1oz3A1 VAL 443 HB -0.03 0.06 0.01 -0.04 2.12 2.11 1oz3A1 VAL 443 HG13 0.02 0.02 -0.03 -0.04 0.97 0.95 1oz3A1 VAL 443 HG23 0.08 -0.02 -0.08 -0.04 0.95 0.88 1oz3A1 ARG 444 H -0.05 0.35 0.27 -0.55 8.46 8.47 1oz3A1 ARG 444 HA 0.04 0.07 0.56 -0.75 4.34 4.27 1oz3A1 ARG 444 HB2 0.04 0.00 0.13 -0.04 1.90 2.04 1oz3A1 ARG 444 HB3 -0.00 -0.07 0.17 -0.04 1.80 1.85 1oz3A1 ARG 444 HG2 -0.16 -0.03 0.09 -0.04 1.67 1.53 1oz3A1 ARG 444 HG3 0.11 0.27 -0.26 -0.04 1.67 1.75 1oz3A1 ARG 444 HD2 -0.02 -0.10 0.03 -0.04 3.22 3.09 1oz3A1 ARG 444 HD3 0.05 -0.01 0.01 -0.04 3.22 3.24 1oz3A1 PRO 445 HA 0.08 0.08 0.53 -0.51 4.44 4.63 1oz3A1 PRO 445 HB2 0.03 0.14 0.05 -0.04 2.28 2.46 1oz3A1 PRO 445 HB3 0.04 -0.03 0.12 -0.04 2.02 2.10 1oz3A1 PRO 445 HG2 0.05 0.03 0.04 -0.04 2.03 2.11 1oz3A1 PRO 445 HG3 0.04 -0.01 0.08 -0.04 2.03 2.10 1oz3A1 PRO 445 HD2 0.06 0.03 0.22 -0.04 3.68 3.95 1oz3A1 PRO 445 HD3 0.05 0.15 0.23 -0.04 3.65 4.04 1oz3A1 PRO 446 HA -0.14 0.14 0.72 -0.51 4.44 4.65 1oz3A1 PRO 446 HB2 -0.16 0.02 0.10 -0.04 2.28 2.20 1oz3A1 PRO 446 HB3 -0.31 -0.01 0.29 -0.04 2.02 1.94 1oz3A1 PRO 446 HG2 -0.10 -0.02 0.12 -0.04 2.03 1.98 1oz3A1 PRO 446 HG3 -0.21 -0.01 0.12 -0.04 2.03 1.88 1oz3A1 PRO 446 HD2 -0.01 0.05 0.22 -0.04 3.68 3.90 1oz3A1 PRO 446 HD3 0.03 0.14 0.21 -0.04 3.65 3.99 1oz3A1 HIS 447 H -0.04 0.28 0.33 -0.55 8.41 8.43 1oz3A1 HIS 447 HA 0.02 0.10 0.55 -0.75 4.63 4.55 1oz3A1 HIS 447 HB2 0.19 -0.06 0.13 -0.04 3.26 3.47 1oz3A1 HIS 447 HB3 0.14 0.01 0.14 -0.04 3.20 3.44 1oz3A1 HIS 447 HD2 0.09 -0.15 -0.25 -0.04 6.97 6.61 1oz3A1 HIS 447 HE1 0.11 0.10 -0.03 -0.04 7.75 7.88 1oz3A1 SER 448 H 0.03 0.14 0.12 -0.55 8.46 8.21 1oz3A1 SER 448 HA 0.01 0.27 0.80 -0.75 4.49 4.82 1oz3A1 SER 448 HB2 -0.09 -0.01 0.07 -0.04 3.95 3.88 1oz3A1 SER 448 HB3 -0.06 -0.05 0.14 -0.04 3.93 3.93 1oz3A1 PHE 449 H 0.73 0.08 -0.16 -0.55 8.34 8.44 1oz3A1 PHE 449 HA -0.03 0.05 0.57 -0.75 4.62 4.45 1oz3A1 PHE 449 HB2 -0.23 -0.00 0.01 -0.04 3.15 2.88 1oz3A1 PHE 449 HB3 -0.12 0.03 -0.09 -0.04 3.06 2.84 1oz3A1 PHE 449 HD2 -0.40 -0.02 -0.03 -0.04 7.28 6.80 1oz3A1 PHE 449 HE2 -0.59 0.06 -0.08 -0.04 7.38 6.72 1oz3A1 PHE 449 HZ -1.63 0.02 -0.21 -0.04 7.32 5.46 1oz3A1 LEU 450 H 0.09 0.15 0.16 -0.55 8.37 8.23 1oz3A1 LEU 450 HA 0.09 0.13 0.82 -0.75 4.35 4.64 1oz3A1 LEU 450 HB2 0.04 0.01 0.05 -0.04 1.64 1.70 1oz3A1 LEU 450 HB3 0.04 0.00 0.05 -0.04 1.64 1.69 1oz3A1 LEU 450 HG 0.02 0.13 -0.08 -0.04 1.64 1.67 1oz3A1 LEU 450 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 1oz3A1 LEU 450 HD23 0.03 0.02 -0.14 -0.04 0.89 0.76 1oz3A1 VAL 451 H 0.05 0.08 0.06 -0.55 8.24 7.88 1oz3A1 VAL 451 HA 0.02 0.02 0.23 -0.75 4.13 3.65 1oz3A1 VAL 451 HB 0.03 -0.04 0.07 -0.04 2.12 2.14 1oz3A1 VAL 451 HG13 0.01 0.03 -0.12 -0.04 0.97 0.86 1oz3A1 VAL 451 HG23 0.03 -0.02 -0.08 -0.04 0.95 0.83 1oz3A1 ASN 452 H 0.03 0.61 0.26 -0.55 8.53 8.88 1oz3A1 ASN 452 HA 0.06 0.01 0.30 -0.75 4.76 4.37 1oz3A1 ASN 452 HB2 0.04 0.27 0.27 -0.04 2.88 3.41 1oz3A1 ASN 452 HB3 0.05 -0.02 0.17 -0.04 2.79 2.94 1oz3A1 ASN 452 HD21 0.02 -0.05 -0.08 -0.04 7.03 6.88 1oz3A1 ASN 452 HD22 0.02 0.06 -0.10 -0.04 7.74 7.68 1oz3A1 LYS 454 HA 0.19 -0.01 0.30 -0.75 4.32 4.04 1oz3A1 LYS 454 HB2 0.26 -0.11 0.12 -0.04 1.87 2.10 1oz3A1 LYS 454 HB3 0.60 -0.03 0.17 -0.04 1.79 2.49 1oz3A1 LYS 454 HG2 0.24 -0.02 -0.01 -0.04 1.46 1.63 1oz3A1 LYS 454 HG3 0.22 0.08 0.40 -0.04 1.46 2.13 1oz3A1 LYS 454 HD2 0.64 -0.09 -0.04 -0.04 1.69 2.17 1oz3A1 LYS 454 HD3 0.59 -0.01 -0.01 -0.04 1.68 2.21 1oz3A1 LYS 454 HE2 0.11 0.03 0.01 -0.04 2.99 3.10 1oz3A1 LYS 454 HE3 0.01 -0.05 -0.06 -0.04 2.99 2.85 1oz3A1 LEU 455 H 0.30 0.59 0.33 -0.55 8.37 9.04 1oz3A1 LEU 455 HA -0.01 -0.08 0.63 -0.75 4.35 4.13 1oz3A1 LEU 455 HB2 0.27 0.21 0.16 -0.04 1.64 2.24 1oz3A1 LEU 455 HB3 0.24 0.08 -0.28 -0.04 1.64 1.64 1oz3A1 LEU 455 HG 0.07 0.01 -0.41 -0.04 1.64 1.27 1oz3A1 LEU 455 HD13 0.00 0.00 -0.16 -0.04 0.93 0.74 1oz3A1 LEU 455 HD23 0.00 0.01 -0.38 -0.04 0.89 0.47 1oz3A1 GLU 456 H 0.12 0.74 0.22 -0.55 8.60 9.13 1oz3A1 GLU 456 HA 0.25 0.32 0.98 -0.75 4.29 5.08 1oz3A1 GLU 456 HB2 0.17 0.06 -0.07 -0.04 2.09 2.21 1oz3A1 GLU 456 HB3 0.19 0.02 -0.09 -0.04 1.99 2.06 1oz3A1 GLU 456 HG2 0.46 0.06 -0.15 -0.04 2.34 2.67 1oz3A1 GLU 456 HG3 0.50 -0.09 -0.32 -0.04 2.34 2.38 1oz3A1 ALA 457 H 0.15 0.48 0.23 -0.55 8.40 8.71 1oz3A1 ALA 457 HA 0.01 0.26 0.96 -0.75 4.34 4.82 1oz3A1 ALA 457 HB3 0.14 0.00 -0.12 -0.04 1.41 1.39 1oz3A1 VAL 458 H 0.01 0.56 0.23 -0.55 8.24 8.49 1oz3A1 VAL 458 HA -0.08 0.12 0.63 -0.75 4.13 4.05 1oz3A1 VAL 458 HB -0.02 -0.05 0.08 -0.04 2.12 2.09 1oz3A1 VAL 458 HG13 -0.10 0.05 -0.15 -0.04 0.97 0.73 1oz3A1 VAL 458 HG23 -0.04 0.01 -0.01 -0.04 0.95 0.87 1oz3A1 ASP 459 H -0.20 0.68 0.28 -0.55 8.40 8.60 1oz3A1 ASP 459 HA -0.16 0.03 0.58 -0.75 4.63 4.33 1oz3A1 ASP 459 HB2 -0.55 0.04 0.03 -0.04 2.71 2.19 1oz3A1 ASP 459 HB3 -0.31 0.16 0.09 -0.04 2.70 2.59 1oz3A1 ARG 460 H -0.22 0.19 0.12 -0.55 8.46 8.00 1oz3A1 ARG 460 HA -0.16 0.12 0.26 -0.75 4.34 3.80 1oz3A1 ARG 460 HB2 -0.32 -0.03 0.05 -0.04 1.90 1.55 1oz3A1 ARG 460 HB3 -0.24 0.03 0.01 -0.04 1.80 1.55 1oz3A1 ARG 460 HG2 -0.75 0.05 0.07 -0.04 1.67 1.00 1oz3A1 ARG 460 HG3 -1.17 0.02 0.01 -0.04 1.67 0.49 1oz3A1 ARG 460 HD2 -0.43 0.01 -0.02 -0.04 3.22 2.73 1oz3A1 ARG 460 HD3 -0.28 -0.00 0.01 -0.04 3.22 2.90 1oz3A1 ARG 461 H -0.18 0.01 -0.25 -0.55 8.46 7.49 1oz3A1 ARG 461 HA -0.07 0.15 0.51 -0.75 4.34 4.18 1oz3A1 ARG 461 HB2 -0.18 -0.04 -0.01 -0.04 1.90 1.63 1oz3A1 ARG 461 HB3 -0.08 0.01 0.02 -0.04 1.80 1.71 1oz3A1 ARG 461 HG2 -0.06 -0.04 -0.04 -0.04 1.67 1.48 1oz3A1 ARG 461 HG3 0.04 -0.00 -0.01 -0.04 1.67 1.66 1oz3A1 ARG 461 HD2 -0.01 0.00 0.03 -0.04 3.22 3.20 1oz3A1 ARG 461 HD3 -0.04 0.05 -0.08 -0.04 3.22 3.11 1oz3A1 ASN 462 H -0.17 0.16 -0.52 -0.55 8.53 7.45 1oz3A1 ASN 462 HA -0.06 0.18 0.59 -0.75 4.76 4.71 1oz3A1 ASN 462 HB2 -0.13 0.05 -0.09 -0.04 2.88 2.67 1oz3A1 ASN 462 HB3 -0.20 -0.04 0.14 -0.04 2.79 2.64 1oz3A1 ASN 462 HD21 -0.07 0.00 -0.03 -0.04 7.03 6.89 1oz3A1 ASN 462 HD22 -0.11 0.00 -0.01 -0.04 7.74 7.58 1oz3A1 PRO 463 HA -0.15 0.25 0.30 -0.51 4.44 4.33 1oz3A1 PRO 463 HB2 0.16 -0.04 -0.04 -0.04 2.28 2.31 1oz3A1 PRO 463 HB3 0.04 0.03 0.07 -0.04 2.02 2.12 1oz3A1 PRO 463 HG2 0.11 0.04 0.03 -0.04 2.03 2.17 1oz3A1 PRO 463 HG3 -0.01 0.16 0.01 -0.04 2.03 2.15 1oz3A1 PRO 463 HD2 0.07 0.07 0.05 -0.04 3.68 3.82 1oz3A1 PRO 463 HD3 -0.02 0.19 -0.27 -0.04 3.65 3.51 1oz3A1 ALA 464 H -0.18 0.04 -0.49 -0.55 8.40 7.22 1oz3A1 ALA 464 HA -1.32 0.09 0.52 -0.75 4.34 2.87 1oz3A1 ALA 464 HB3 -0.13 -0.01 -0.01 -0.04 1.41 1.21 1oz3A1 LEU 465 H -0.24 0.54 -0.10 -0.55 8.37 8.02 1oz3A1 LEU 465 HA -0.10 0.14 0.66 -0.75 4.35 4.30 1oz3A1 LEU 465 HB2 -0.26 0.02 0.09 -0.04 1.64 1.45 1oz3A1 LEU 465 HB3 -0.21 0.00 -0.05 -0.04 1.64 1.34 1oz3A1 LEU 465 HG -0.16 -0.05 -0.06 -0.04 1.64 1.32 1oz3A1 LEU 465 HD13 -0.16 -0.01 -0.04 -0.04 0.93 0.67 1oz3A1 LEU 465 HD23 -0.12 0.03 -0.25 -0.04 0.89 0.51 1oz3A1 ILE 466 H -0.04 0.26 0.19 -0.55 8.25 8.11 1oz3A1 ILE 466 HA -0.12 0.21 0.77 -0.75 4.18 4.29 1oz3A1 ILE 466 HB -0.09 0.11 0.07 -0.04 1.89 1.94 1oz3A1 ILE 466 HG12 -0.16 0.04 -0.23 -0.04 1.49 1.10 1oz3A1 ILE 466 HG13 -0.41 0.06 -0.30 -0.04 1.21 0.52 1oz3A1 ILE 466 HG23 0.04 -0.03 -0.28 -0.04 0.93 0.62 1oz3A1 ILE 466 HD13 -0.26 -0.01 -0.18 -0.04 0.88 0.40 1oz3A1 ARG 467 H -0.05 0.60 0.23 -0.55 8.46 8.69 1oz3A1 ARG 467 HA -0.17 0.19 1.10 -0.75 4.34 4.70 1oz3A1 ARG 467 HB2 -0.28 0.03 -0.11 -0.04 1.90 1.50 1oz3A1 ARG 467 HB3 -0.26 0.06 0.07 -0.04 1.80 1.62 1oz3A1 ARG 467 HG2 -0.42 -0.00 -0.45 -0.04 1.67 0.76 1oz3A1 ARG 467 HG3 -0.75 0.04 -0.18 -0.04 1.67 0.74 1oz3A1 ARG 467 HD2 -1.36 -0.06 -0.09 -0.04 3.22 1.67 1oz3A1 ARG 467 HD3 -1.14 0.02 -0.08 -0.04 3.22 1.98 1oz3A1 VAL 468 H -0.18 0.45 0.22 -0.55 8.24 8.18 1oz3A1 VAL 468 HA 0.19 0.08 0.64 -0.75 4.13 4.28 1oz3A1 VAL 468 HB -0.26 0.01 0.19 -0.04 2.12 2.01 1oz3A1 VAL 468 HG13 -0.02 -0.02 -0.03 -0.04 0.97 0.86 1oz3A1 VAL 468 HG23 -0.85 0.01 0.01 -0.04 0.95 0.07 1oz3A1 ALA 469 H 0.37 0.56 0.48 -0.55 8.40 9.26 1oz3A1 ALA 469 HA 0.11 0.14 1.09 -0.75 4.34 4.91 1oz3A1 ALA 469 HB3 0.05 -0.01 -0.21 -0.04 1.41 1.20 1oz3A1 SER 470 H -0.04 0.49 0.36 -0.55 8.46 8.72 1oz3A1 SER 470 HA 0.11 0.20 0.82 -0.75 4.49 4.86 1oz3A1 SER 470 HB2 0.14 -0.03 -0.01 -0.04 3.95 4.01 1oz3A1 SER 470 HB3 0.11 0.06 -0.14 -0.04 3.93 3.92 1oz3A1 VAL 471 H 0.02 0.22 0.10 -0.55 8.24 8.04 1oz3A1 VAL 471 HA -0.18 0.24 0.85 -0.75 4.13 4.29 1oz3A1 VAL 471 HB 0.01 -0.02 0.16 -0.04 2.12 2.23 1oz3A1 VAL 471 HG13 -0.07 -0.02 -0.32 -0.04 0.97 0.52 1oz3A1 VAL 471 HG23 -0.05 0.01 -0.08 -0.04 0.95 0.79 1oz3A1 GLU 472 H -0.21 0.80 0.30 -0.55 8.60 8.94 1oz3A1 GLU 472 HA -0.04 0.08 0.68 -0.75 4.29 4.25 1oz3A1 GLU 472 HB2 -0.06 -0.04 -0.08 -0.04 2.09 1.86 1oz3A1 GLU 472 HB3 -0.27 0.04 -0.08 -0.04 1.99 1.65 1oz3A1 GLU 472 HG2 -0.05 0.00 -0.08 -0.04 2.34 2.16 1oz3A1 GLU 472 HG3 -0.12 -0.00 -0.17 -0.04 2.34 2.01 1oz3A1 ASP 473 H -0.25 0.28 0.14 -0.55 8.40 8.03 1oz3A1 ASP 473 HA -0.01 0.11 0.64 -0.75 4.63 4.62 1oz3A1 ASP 473 HB2 -0.11 0.09 -0.40 -0.04 2.71 2.25 1oz3A1 ASP 473 HB3 -0.45 -0.06 -0.15 -0.04 2.70 2.00 1oz3A1 VAL 474 H 0.16 0.23 0.17 -0.55 8.24 8.26 1oz3A1 VAL 474 HA 0.29 0.16 1.08 -0.75 4.13 4.90 1oz3A1 VAL 474 HB 0.26 0.25 0.13 -0.04 2.12 2.72 1oz3A1 VAL 474 HG13 0.15 0.03 -0.27 -0.04 0.97 0.83 1oz3A1 VAL 474 HG23 0.08 -0.02 -0.03 -0.04 0.95 0.95 1oz3A1 GLU 475 H 0.39 0.73 0.29 -0.55 8.60 9.47 1oz3A1 GLU 475 HA 0.03 0.18 0.53 -0.75 4.29 4.29 1oz3A1 GLU 475 HB2 0.05 -0.13 0.10 -0.04 2.09 2.07 1oz3A1 GLU 475 HB3 -0.07 -0.10 0.22 -0.04 1.99 2.01 1oz3A1 GLU 475 HG2 -0.19 0.07 0.05 -0.04 2.34 2.22 1oz3A1 GLU 475 HG3 -0.23 -0.03 -0.33 -0.04 2.34 1.71 1oz3A1 ASP 476 H -0.12 0.15 0.17 -0.55 8.40 8.05 1oz3A1 ASP 476 HA -0.32 0.16 0.50 -0.75 4.63 4.22 1oz3A1 ASP 476 HB2 -0.42 -0.04 0.16 -0.04 2.71 2.38 1oz3A1 ASP 476 HB3 -0.70 0.08 0.08 -0.04 2.70 2.11 1oz3A1 HIS 477 H -0.05 -0.02 -0.06 -0.55 8.41 7.73 1oz3A1 HIS 477 HA 0.18 0.22 0.96 -0.75 4.63 5.23 1oz3A1 HIS 477 HB2 -0.04 -0.01 0.03 -0.04 3.26 3.21 1oz3A1 HIS 477 HB3 -0.00 -0.03 0.17 -0.04 3.20 3.29 1oz3A1 HIS 477 HD2 -0.12 -0.00 -0.01 -0.04 6.97 6.79 1oz3A1 HIS 477 HE1 -0.02 0.29 -0.31 -0.04 7.75 7.66 1oz3A1 ARG 478 H 0.23 0.04 -0.09 -0.55 8.46 8.09 1oz3A1 ARG 478 HA 0.15 0.17 1.13 -0.75 4.34 5.04 1oz3A1 ARG 478 HB2 0.27 -0.07 -0.11 -0.04 1.90 1.95 1oz3A1 ARG 478 HB3 0.32 0.15 -0.06 -0.04 1.80 2.17 1oz3A1 ARG 478 HG2 0.22 0.06 -0.36 -0.04 1.67 1.55 1oz3A1 ARG 478 HG3 0.14 -0.11 -0.20 -0.04 1.67 1.46 1oz3A1 ARG 478 HD2 0.17 -0.00 -0.30 -0.04 3.22 3.04 1oz3A1 ARG 478 HD3 0.18 0.05 -0.14 -0.04 3.22 3.27 1oz3A1 ILE 479 H 0.02 0.68 0.33 -0.55 8.25 8.73 1oz3A1 ILE 479 HA 0.06 0.20 1.02 -0.75 4.18 4.71 1oz3A1 ILE 479 HB -0.33 0.01 -0.01 -0.04 1.89 1.52 1oz3A1 ILE 479 HG12 -0.40 0.03 -0.07 -0.04 1.49 1.00 1oz3A1 ILE 479 HG13 -0.38 -0.04 -0.23 -0.04 1.21 0.51 1oz3A1 ILE 479 HG23 -0.55 -0.00 -0.17 -0.04 0.93 0.17 1oz3A1 ILE 479 HD13 -0.70 0.00 -0.17 -0.04 0.88 -0.02 1oz3A1 LYS 480 H -0.49 0.69 0.30 -0.55 8.42 8.36 1oz3A1 LYS 480 HA -0.98 0.24 0.84 -0.75 4.32 3.66 1oz3A1 LYS 480 HB2 -2.59 -0.01 -0.11 -0.04 1.87 -0.89 1oz3A1 LYS 480 HB3 -0.81 -0.18 0.12 -0.04 1.79 0.88 1oz3A1 LYS 480 HG2 -0.66 0.07 -0.25 -0.04 1.46 0.58 1oz3A1 LYS 480 HG3 -1.39 -0.01 -0.31 -0.04 1.46 -0.30 1oz3A1 LYS 480 HD2 -0.76 -0.01 -0.16 -0.04 1.69 0.71 1oz3A1 LYS 480 HD3 -0.41 -0.04 -0.17 -0.04 1.68 1.01 1oz3A1 LYS 480 HE2 -0.19 0.02 -0.14 -0.04 2.99 2.64 1oz3A1 LYS 480 HE3 -0.28 0.03 -0.21 -0.04 2.99 2.49 1oz3A1 ILE 481 H -0.89 0.81 0.35 -0.55 8.25 7.97 1oz3A1 ILE 481 HA -0.47 0.20 0.81 -0.75 4.18 3.97 1oz3A1 ILE 481 HB -1.89 0.04 0.14 -0.04 1.89 0.13 1oz3A1 ILE 481 HG12 -0.70 0.00 -0.12 -0.04 1.49 0.64 1oz3A1 ILE 481 HG13 -0.71 0.04 -0.08 -0.04 1.21 0.41 1oz3A1 ILE 481 HG23 -0.71 -0.02 -0.25 -0.04 0.93 -0.09 1oz3A1 ILE 481 HD13 -0.35 0.00 -0.19 -0.04 0.88 0.30 1oz3A1 HIS 482 H -0.24 0.55 0.34 -0.55 8.41 8.52 1oz3A1 HIS 482 HA -0.28 0.12 0.72 -0.75 4.63 4.44 1oz3A1 HIS 482 HB2 -0.15 0.00 -0.06 -0.04 3.26 3.02 1oz3A1 HIS 482 HB3 -0.11 -0.02 0.02 -0.04 3.20 3.05 1oz3A1 HIS 482 HD2 0.00 -0.03 -0.20 -0.04 6.97 6.70 1oz3A1 HIS 482 HE1 -0.29 0.31 -0.39 -0.04 7.75 7.34 1oz3A1 PHE 483 H -0.27 0.19 -0.02 -0.55 8.34 7.69 1oz3A1 PHE 483 HA -0.16 0.24 0.84 -0.75 4.62 4.79 1oz3A1 PHE 483 HB2 -0.27 -0.07 0.11 -0.04 3.15 2.88 1oz3A1 PHE 483 HB3 -0.30 0.07 -0.02 -0.04 3.06 2.77 1oz3A1 PHE 483 HD2 -0.20 0.10 -0.10 -0.04 7.28 7.03 1oz3A1 PHE 483 HE2 -0.09 0.02 -0.12 -0.04 7.38 7.15 1oz3A1 PHE 483 HZ 0.00 0.22 -0.22 -0.04 7.32 7.28 1oz3A1 ASP 484 H 0.06 0.32 0.10 -0.55 8.40 8.33 1oz3A1 ASP 484 HA -0.03 0.01 0.25 -0.75 4.63 4.10 1oz3A1 ASP 484 HB2 0.10 0.01 0.05 -0.04 2.71 2.83 1oz3A1 ASP 484 HB3 0.21 0.01 -0.05 -0.04 2.70 2.83 1oz3A1 GLY 485 H 0.12 0.16 0.13 -0.55 8.43 8.29 1oz3A1 GLY 485 HA2 -0.01 0.01 0.34 -0.51 4.01 3.84 1oz3A1 GLY 485 HA3 -0.12 0.03 0.59 -0.51 4.01 3.99 1oz3A1 TRP 486 H 0.18 0.44 -0.24 -0.55 7.97 7.81 1oz3A1 TRP 486 HA 0.05 0.16 0.76 -0.75 4.62 4.84 1oz3A1 TRP 486 HB2 0.01 0.17 0.08 -0.04 3.23 3.45 1oz3A1 TRP 486 HB3 0.08 -0.12 0.13 -0.04 3.23 3.28 1oz3A1 TRP 486 HD1 -0.09 0.20 -0.39 -0.04 7.22 6.89 1oz3A1 TRP 486 HE1 -0.21 0.04 -0.08 -0.04 10.20 9.91 1oz3A1 TRP 486 HE3 -0.22 -0.10 0.04 -0.04 7.59 7.28 1oz3A1 TRP 486 HZ2 -0.21 -0.01 -0.06 -0.04 7.44 7.13 1oz3A1 TRP 486 HZ3 -0.19 -0.04 -0.01 -0.04 7.13 6.85 1oz3A1 TRP 486 HH2 -0.17 -0.03 -0.03 -0.04 7.19 6.92 1oz3A1 SER 487 H 0.53 0.11 0.15 -0.55 8.46 8.71 1oz3A1 SER 487 HA 0.24 0.10 0.53 -0.75 4.49 4.60 1oz3A1 SER 487 HB2 0.27 0.10 0.16 -0.04 3.95 4.44 1oz3A1 SER 487 HB3 0.41 0.01 0.13 -0.04 3.93 4.44 1oz3A1 HIS 488 H 0.25 0.18 0.19 -0.55 8.41 8.50 1oz3A1 HIS 488 HA 0.12 0.17 0.60 -0.75 4.63 4.77 1oz3A1 HIS 488 HB2 -0.02 -0.02 0.12 -0.04 3.26 3.30 1oz3A1 HIS 488 HB3 -0.06 0.05 0.09 -0.04 3.20 3.23 1oz3A1 HIS 488 HD2 -0.04 -0.04 0.03 -0.04 6.97 6.88 1oz3A1 HIS 488 HE1 -0.48 0.02 -0.04 -0.04 7.75 7.21 1oz3A1 GLY 489 H 0.12 -0.03 -0.21 -0.55 8.43 7.77 1oz3A1 GLY 489 HA2 0.02 0.14 0.45 -0.51 4.01 4.12 1oz3A1 GLY 489 HA3 -0.05 0.01 0.25 -0.51 4.01 3.71 1oz3A1 TYR 490 H 0.21 0.15 -0.55 -0.55 8.29 7.54 1oz3A1 TYR 490 HA 0.09 0.12 0.51 -0.75 4.56 4.52 1oz3A1 TYR 490 HB2 0.20 0.18 0.04 -0.04 3.06 3.44 1oz3A1 TYR 490 HB3 0.16 -0.02 0.04 -0.04 2.98 3.12 1oz3A1 TYR 490 HD2 0.16 -0.02 0.04 -0.04 7.15 7.28 1oz3A1 TYR 490 HE2 0.14 -0.01 -0.00 -0.04 6.85 6.94 1oz3A1 ASP 491 H 0.14 0.21 -0.51 -0.55 8.40 7.70 1oz3A1 ASP 491 HA -0.02 0.12 0.42 -0.75 4.63 4.40 1oz3A1 ASP 491 HB2 0.01 0.12 0.11 -0.04 2.71 2.91 1oz3A1 ASP 491 HB3 -0.16 -0.05 -0.03 -0.04 2.70 2.42 1oz3A1 PHE 492 H -0.46 0.41 0.35 -0.55 8.34 8.09 1oz3A1 PHE 492 HA -0.08 0.13 0.74 -0.75 4.62 4.66 1oz3A1 PHE 492 HB2 -0.03 0.04 0.08 -0.04 3.15 3.19 1oz3A1 PHE 492 HB3 -0.04 0.12 -0.10 -0.04 3.06 2.99 1oz3A1 PHE 492 HD2 -0.15 0.19 -0.14 -0.04 7.28 7.13 1oz3A1 PHE 492 HE2 -0.51 -0.03 -0.10 -0.04 7.38 6.71 1oz3A1 PHE 492 HZ -0.17 0.09 -0.07 -0.04 7.32 7.13 1oz3A1 TRP 493 H 0.29 0.18 0.17 -0.55 7.97 8.06 1oz3A1 TRP 493 HA -0.15 0.17 0.70 -0.75 4.62 4.58 1oz3A1 TRP 493 HB2 0.01 0.02 0.11 -0.04 3.23 3.33 1oz3A1 TRP 493 HB3 -0.01 0.00 -0.10 -0.04 3.23 3.08 1oz3A1 TRP 493 HD1 0.01 0.04 -0.03 -0.04 7.22 7.19 1oz3A1 TRP 493 HE1 -0.00 0.01 -0.10 -0.04 10.20 10.06 1oz3A1 TRP 493 HE3 -0.04 0.04 -0.40 -0.04 7.59 7.15 1oz3A1 TRP 493 HZ2 -0.01 0.01 -0.16 -0.04 7.44 7.24 1oz3A1 TRP 493 HZ3 -0.00 -0.02 -0.53 -0.04 7.13 6.54 1oz3A1 TRP 493 HH2 -0.01 0.05 -0.45 -0.04 7.19 6.74 1oz3A1 ILE 494 H 0.09 0.64 0.38 -0.55 8.25 8.81 1oz3A1 ILE 494 HA 0.09 0.11 0.82 -0.75 4.18 4.45 1oz3A1 ILE 494 HB 0.03 0.04 -0.29 -0.04 1.89 1.63 1oz3A1 ILE 494 HG12 -0.21 -0.01 -0.06 -0.04 1.49 1.17 1oz3A1 ILE 494 HG13 -0.06 0.00 0.11 -0.04 1.21 1.21 1oz3A1 ILE 494 HG23 -0.25 0.03 -0.10 -0.04 0.93 0.56 1oz3A1 ILE 494 HD13 -0.41 0.01 0.04 -0.04 0.88 0.48 1oz3A1 ASP 495 H 0.10 0.16 0.17 -0.55 8.40 8.29 1oz3A1 ASP 495 HA 0.14 0.14 0.72 -0.75 4.63 4.88 1oz3A1 ASP 495 HB2 0.15 -0.02 0.13 -0.04 2.71 2.94 1oz3A1 ASP 495 HB3 0.13 -0.06 0.07 -0.04 2.70 2.80 1oz3A1 ALA 496 H 0.08 0.69 0.41 -0.55 8.40 9.03 1oz3A1 ALA 496 HA -0.25 0.07 0.29 -0.75 4.34 3.70 1oz3A1 ALA 496 HB3 -0.05 0.00 0.02 -0.04 1.41 1.34 1oz3A1 ASP 497 H 0.07 0.05 -0.21 -0.55 8.40 7.76 1oz3A1 ASP 497 HA 0.05 0.18 0.83 -0.75 4.63 4.94 1oz3A1 ASP 497 HB2 0.04 -0.02 0.16 -0.04 2.71 2.85 1oz3A1 ASP 497 HB3 0.06 0.01 0.08 -0.04 2.70 2.80 1oz3A1 HIS 498 H 0.09 0.42 -0.39 -0.55 8.41 7.98 1oz3A1 HIS 498 HA -0.01 0.08 0.35 -0.75 4.63 4.29 1oz3A1 HIS 498 HB2 -0.02 0.01 0.14 -0.04 3.26 3.36 1oz3A1 HIS 498 HB3 -0.06 -0.00 0.03 -0.04 3.20 3.12 1oz3A1 HIS 498 HD2 -0.00 -0.05 0.08 -0.04 6.97 6.95 1oz3A1 HIS 498 HE1 -0.00 0.05 -0.00 -0.04 7.75 7.75 1oz3A1 PRO 499 HA -0.06 0.15 0.34 -0.51 4.44 4.36 1oz3A1 PRO 499 HB2 -0.03 -0.00 -0.03 -0.04 2.28 2.18 1oz3A1 PRO 499 HB3 -0.02 0.02 0.10 -0.04 2.02 2.08 1oz3A1 PRO 499 HG2 -0.19 0.02 0.09 -0.04 2.03 1.91 1oz3A1 PRO 499 HG3 -0.13 0.05 0.10 -0.04 2.03 2.01 1oz3A1 PRO 499 HD2 -1.12 0.07 0.20 -0.04 3.68 2.79 1oz3A1 PRO 499 HD3 -0.35 0.16 0.25 -0.04 3.65 3.68 1oz3A1 ASP 500 H 0.49 0.03 -0.48 -0.55 8.40 7.89 1oz3A1 ASP 500 HA -0.12 0.23 0.77 -0.75 4.63 4.76 1oz3A1 ASP 500 HB2 0.12 -0.00 0.02 -0.04 2.71 2.81 1oz3A1 ASP 500 HB3 0.00 -0.09 0.19 -0.04 2.70 2.76 1oz3A1 ILE 501 H -0.30 0.40 -0.20 -0.55 8.25 7.60 1oz3A1 ILE 501 HA -0.24 0.19 0.73 -0.75 4.18 4.11 1oz3A1 ILE 501 HB -0.07 -0.03 -0.01 -0.04 1.89 1.74 1oz3A1 ILE 501 HG12 -0.09 0.14 0.02 -0.04 1.49 1.52 1oz3A1 ILE 501 HG13 0.05 -0.01 -0.18 -0.04 1.21 1.04 1oz3A1 ILE 501 HG23 -0.16 -0.04 -0.11 -0.04 0.93 0.59 1oz3A1 ILE 501 HD13 -0.31 0.06 -0.05 -0.04 0.88 0.54 1oz3A1 HIS 502 H -0.08 0.57 0.28 -0.55 8.41 8.64 1oz3A1 HIS 502 HA -0.57 0.26 0.88 -0.75 4.63 4.45 1oz3A1 HIS 502 HB2 -0.45 -0.19 -0.13 -0.04 3.26 2.45 1oz3A1 HIS 502 HB3 -0.92 0.07 0.01 -0.04 3.20 2.32 1oz3A1 HIS 502 HD2 -0.63 -0.10 -0.38 -0.04 6.97 5.82 1oz3A1 HIS 502 HE1 -0.48 0.02 0.08 -0.04 7.75 7.33 1oz3A1 PRO 503 HA -0.27 0.08 0.54 -0.51 4.44 4.28 1oz3A1 PRO 503 HB2 -0.22 0.07 0.04 -0.04 2.28 2.12 1oz3A1 PRO 503 HB3 -0.55 0.06 0.05 -0.04 2.02 1.54 1oz3A1 PRO 503 HG2 -0.15 0.04 0.06 -0.04 2.03 1.95 1oz3A1 PRO 503 HG3 -0.41 0.02 0.07 -0.04 2.03 1.66 1oz3A1 PRO 503 HD2 -0.39 0.27 0.21 -0.04 3.68 3.74 1oz3A1 PRO 503 HD3 -1.31 0.15 0.04 -0.04 3.65 2.49 1oz3A1 ALA 504 H -0.25 0.25 0.23 -0.55 8.40 8.07 1oz3A1 ALA 504 HA -0.30 -0.03 0.54 -0.75 4.34 3.80 1oz3A1 ALA 504 HB3 -1.53 0.02 0.06 -0.04 1.41 -0.08 1oz3A1 GLY 505 H 0.22 0.08 0.17 -0.55 8.43 8.35 1oz3A1 GLY 505 HA2 0.22 -0.06 0.33 -0.51 4.01 3.99 1oz3A1 GLY 505 HA3 0.03 0.24 0.65 -0.51 4.01 4.42 1oz3A1 TRP 506 H 0.24 0.46 -0.14 -0.55 7.97 7.98 1oz3A1 TRP 506 HA -0.09 0.12 0.26 -0.75 4.62 4.15 1oz3A1 TRP 506 HB2 -0.11 0.20 0.04 -0.04 3.23 3.32 1oz3A1 TRP 506 HB3 -0.08 -0.12 -0.01 -0.04 3.23 2.98 1oz3A1 TRP 506 HD1 -0.15 0.07 -0.11 -0.04 7.22 6.99 1oz3A1 TRP 506 HE1 -0.12 0.14 -0.20 -0.04 10.20 9.97 1oz3A1 TRP 506 HE3 -0.27 -0.11 -0.31 -0.04 7.59 6.87 1oz3A1 TRP 506 HZ2 0.04 0.02 -0.02 -0.04 7.44 7.44 1oz3A1 TRP 506 HZ3 -0.42 -0.01 -0.16 -0.04 7.13 6.51 1oz3A1 TRP 506 HH2 -0.12 -0.01 -0.13 -0.04 7.19 6.88 1oz3A1 CYS 507 H 0.32 0.01 -0.18 -0.55 8.50 8.10 1oz3A1 CYS 507 HA 0.00 0.11 0.31 -0.75 4.58 4.24 1oz3A1 CYS 507 HB2 0.22 -0.18 -0.03 -0.04 2.97 2.94 1oz3A1 CYS 507 HB3 0.14 0.32 -0.26 -0.04 2.97 3.13 1oz3A1 SER 508 H 0.15 -0.06 -0.22 -0.55 8.46 7.78 1oz3A1 SER 508 HA 0.05 0.10 0.40 -0.75 4.49 4.28 1oz3A1 SER 508 HB2 0.17 -0.06 0.10 -0.04 3.95 4.12 1oz3A1 SER 508 HB3 0.14 0.03 0.13 -0.04 3.93 4.19 1oz3A1 LYS 509 H -0.04 0.53 -0.17 -0.55 8.42 8.19 1oz3A1 LYS 509 HA -0.06 0.02 0.37 -0.75 4.32 3.89 1oz3A1 LYS 509 HB2 -0.12 0.11 0.11 -0.04 1.87 1.92 1oz3A1 LYS 509 HB3 -0.13 0.01 0.03 -0.04 1.79 1.66 1oz3A1 LYS 509 HG2 -0.03 -0.03 0.01 -0.04 1.46 1.37 1oz3A1 LYS 509 HG3 -0.01 -0.08 0.00 -0.04 1.46 1.33 1oz3A1 LYS 509 HD2 -0.03 0.07 -0.07 -0.04 1.69 1.62 1oz3A1 LYS 509 HD3 -0.03 -0.04 -0.02 -0.04 1.68 1.54 1oz3A1 LYS 509 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.90 1oz3A1 LYS 509 HE3 0.02 -0.04 0.01 -0.04 2.99 2.93 1oz3A1 THR 510 H -0.32 0.31 -0.23 -0.55 8.28 7.50 1oz3A1 THR 510 HA -0.29 0.28 0.84 -0.75 4.39 4.46 1oz3A1 THR 510 HB -0.51 -0.17 0.17 -0.04 4.32 3.77 1oz3A1 THR 510 HG23 -1.14 0.04 0.08 -0.04 1.22 0.15 1oz3A1 GLY 511 H -0.12 0.31 -0.18 -0.55 8.43 7.90 1oz3A1 GLY 511 HA2 -0.05 0.02 0.29 -0.51 4.01 3.76 1oz3A1 GLY 511 HA3 -0.06 0.07 0.71 -0.51 4.01 4.22 1oz3A1 HIS 512 H -0.01 0.51 0.13 -0.55 8.41 8.50 1oz3A1 HIS 512 HA -0.05 0.14 0.64 -0.75 4.63 4.61 1oz3A1 HIS 512 HB2 -0.14 -0.07 -0.08 -0.04 3.26 2.93 1oz3A1 HIS 512 HB3 -0.02 -0.13 -0.04 -0.04 3.20 2.96 1oz3A1 HIS 512 HD2 0.01 0.10 -0.05 -0.04 6.97 6.99 1oz3A1 HIS 512 HE1 -0.17 0.00 0.10 -0.04 7.75 7.64 1oz3A1 PRO 513 HA 0.01 0.03 0.63 -0.51 4.44 4.60 1oz3A1 PRO 513 HB2 -0.06 0.01 -0.04 -0.04 2.28 2.14 1oz3A1 PRO 513 HB3 -0.05 0.03 0.03 -0.04 2.02 1.99 1oz3A1 PRO 513 HG2 -0.14 0.03 0.04 -0.04 2.03 1.92 1oz3A1 PRO 513 HG3 -0.09 0.04 -0.02 -0.04 2.03 1.93 1oz3A1 PRO 513 HD2 -0.57 0.12 0.17 -0.04 3.68 3.37 1oz3A1 PRO 513 HD3 -0.33 0.17 0.18 -0.04 3.65 3.63 1oz3A1 LEU 514 H -0.00 0.14 0.12 -0.55 8.37 8.08 1oz3A1 LEU 514 HA -0.01 0.20 0.74 -0.75 4.35 4.53 1oz3A1 LEU 514 HB2 0.07 -0.09 -0.04 -0.04 1.64 1.54 1oz3A1 LEU 514 HB3 -0.11 -0.00 0.04 -0.04 1.64 1.53 1oz3A1 LEU 514 HG -0.42 0.08 -0.40 -0.04 1.64 0.86 1oz3A1 LEU 514 HD13 0.06 0.02 -0.26 -0.04 0.93 0.71 1oz3A1 LEU 514 HD23 0.02 -0.04 -0.11 -0.04 0.89 0.72 1oz3A1 GLN 515 H -0.15 0.73 0.29 -0.55 8.47 8.79 1oz3A1 GLN 515 HA -0.22 0.15 0.87 -0.75 4.36 4.42 1oz3A1 GLN 515 HB2 -0.21 -0.09 0.14 -0.04 2.15 1.95 1oz3A1 GLN 515 HB3 -0.14 0.07 0.02 -0.04 2.02 1.92 1oz3A1 GLN 515 HG2 -0.14 0.10 0.02 -0.04 2.40 2.33 1oz3A1 GLN 515 HG3 -0.18 -0.06 -0.06 -0.04 2.39 2.05 1oz3A1 GLN 515 HE21 -0.08 -0.03 -0.03 -0.04 6.97 6.79 1oz3A1 GLN 515 HE22 -0.08 0.01 -0.02 -0.04 7.69 7.55 1oz3A1 PRO 516 HA -1.14 0.01 0.57 -0.51 4.44 3.37 1oz3A1 PRO 516 HB2 -0.61 0.11 -0.00 -0.04 2.28 1.74 1oz3A1 PRO 516 HB3 -1.77 -0.04 0.08 -0.04 2.02 0.24 1oz3A1 PRO 516 HG2 -0.30 0.03 0.05 -0.04 2.03 1.76 1oz3A1 PRO 516 HG3 -0.38 0.03 0.07 -0.04 2.03 1.71 1oz3A1 PRO 516 HD2 -0.27 0.05 0.28 -0.04 3.68 3.70 1oz3A1 PRO 516 HD3 -0.45 0.25 0.13 -0.04 3.65 3.53 1oz3A1 PRO 517 HA 0.01 0.16 0.39 -0.51 4.44 4.49 1oz3A1 PRO 517 HB2 -0.02 -0.01 -0.23 -0.04 2.28 1.97 1oz3A1 PRO 517 HB3 0.01 -0.03 -0.16 -0.04 2.02 1.80 1oz3A1 PRO 517 HG2 -0.11 0.02 0.01 -0.04 2.03 1.91 1oz3A1 PRO 517 HG3 -0.34 0.01 0.02 -0.04 2.03 1.67 1oz3A1 PRO 517 HD2 -0.77 0.06 0.19 -0.04 3.68 3.12 1oz3A1 PRO 517 HD3 -0.70 0.08 0.20 -0.04 3.65 3.18 1oz3A1 LEU 518 H -0.27 0.29 0.10 -0.55 8.37 7.93 1oz3A1 LEU 518 HA -0.55 0.09 0.14 -0.75 4.35 3.28 1oz3A1 LEU 518 HB2 -0.19 0.35 0.48 -0.04 1.64 2.24 1oz3A1 LEU 518 HB3 -0.26 -0.06 0.10 -0.04 1.64 1.38 1oz3A1 LEU 518 HG -0.15 -0.05 -0.10 -0.04 1.64 1.31 1oz3A1 LEU 518 HD13 -0.04 -0.04 -0.20 -0.04 0.93 0.61 1oz3A1 LEU 518 HD23 -0.10 -0.02 -0.00 -0.04 0.89 0.73