============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. HIS 2 0.900 9.339 -6.230 60.060 -99.200 -91.000 TYR 4 0.840 11.117 -9.497 54.619 -99.200 -91.000 PHE 18 1.000 -5.887 -7.389 26.542 -99.200 -91.000 HIS 19 0.900 -2.073 -6.879 29.734 -99.200 -91.000 HIS 25 0.900 3.763 -0.030 34.959 -99.200 -91.000 TYR 26 0.840 -2.867 -5.687 33.533 -99.200 -91.000 PHE 31 1.000 3.203 -9.780 44.059 -99.200 -91.000 TYR 38 0.840 -1.982 -10.929 51.487 -99.200 -91.000 HIS 40 0.900 -6.223 -2.121 56.602 -99.200 -91.000 HIS 58 0.900 7.469 -13.387 24.940 -99.200 -91.000 PHE 77 1.000 1.827 -21.619 37.726 -99.200 -91.000 TRP 80 1.040 5.939 -25.116 33.035 -99.200 -91.000 TRP6 80 1.020 6.285 -22.877 33.693 -99.200 -91.000 HIS 84 0.900 10.860 -22.720 34.368 -99.200 -91.000 HIS 94 0.900 13.564 -21.438 47.003 -99.200 -91.000 TYR 95 0.840 9.425 -19.955 42.218 -99.200 -91.000 PHE 101 1.000 -1.039 -12.570 37.706 -99.200 -91.000 PHE 142 1.000 -9.057 -4.658 44.576 -99.200 -91.000 HIS 146 0.900 -11.102 -14.888 47.546 -99.200 -91.000 HIS 150 0.900 -9.374 -19.579 49.396 -99.200 -91.000 PHE 152 1.000 0.503 -15.957 53.661 -99.200 -91.000 HIS 156 0.900 -14.657 -18.888 49.735 -99.200 -91.000 HIS 168 0.900 -14.418 -7.552 56.569 -99.200 -91.000 HIS 178 0.900 -12.783 0.642 50.019 -99.200 -91.000 TRP 182 1.040 -6.358 -8.396 54.956 -99.200 -91.000 TRP6 182 1.020 -6.430 -10.194 53.419 -99.200 -91.000 TYR 188 0.840 -7.792 -18.400 65.221 -99.200 -91.000 PHE 193 1.000 -0.540 -21.837 57.069 -99.200 -91.000 HIS 198 0.900 1.780 -25.365 59.488 -99.200 -91.000 TYR 221 0.840 -1.928 0.366 33.611 -99.200 -91.000 PHE 229 1.000 -5.434 -2.534 31.359 -99.200 -91.000 PHE 231 1.000 -16.676 -4.605 30.157 -99.200 -91.000 HIS 237 0.900 -15.085 6.879 31.823 -99.200 -91.000 TRP 244 1.040 -21.953 2.520 34.511 -99.200 -91.000 TRP6 244 1.020 -23.542 0.970 33.682 -99.200 -91.000 HIS 254 0.900 -22.895 -4.399 38.298 -99.200 -91.000 PHE 255 1.000 -15.420 -5.905 39.870 -99.200 -91.000 TRP 257 1.040 -14.490 5.352 37.597 -99.200 -91.000 TRP6 257 1.020 -14.047 7.417 36.545 -99.200 -91.000 TRP 268 1.040 -5.870 11.137 43.829 -99.200 -91.000 TRP6 268 1.020 -3.709 10.176 43.827 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2v4bB1 SER 256 HA 0.03 -0.13 0.22 -0.75 4.49 3.85 2v4bB1 SER 256 HB2 0.00 0.11 -0.15 -0.04 3.95 3.86 2v4bB1 SER 256 HB3 0.01 -0.05 0.03 -0.04 3.93 3.87 2v4bB1 HIS 257 H 0.19 0.04 0.09 -0.55 8.41 8.18 2v4bB1 HIS 257 HA -0.15 0.10 0.68 -0.75 4.63 4.52 2v4bB1 HIS 257 HB2 0.02 -0.03 0.10 -0.04 3.26 3.32 2v4bB1 HIS 257 HB3 -0.36 0.05 -0.03 -0.04 3.20 2.82 2v4bB1 HIS 257 HD2 0.02 -0.02 0.02 -0.04 6.97 6.94 2v4bB1 HIS 257 HE1 -0.01 -0.03 -0.04 -0.04 7.75 7.63 2v4bB1 ARG 258 H -0.20 0.58 0.32 -0.55 8.46 8.60 2v4bB1 ARG 258 HA -0.02 0.29 0.77 -0.75 4.34 4.62 2v4bB1 ARG 258 HB2 -0.08 -0.10 0.15 -0.04 1.90 1.83 2v4bB1 ARG 258 HB3 0.03 -0.07 -0.02 -0.04 1.80 1.71 2v4bB1 ARG 258 HG2 -0.09 0.15 -0.05 -0.04 1.67 1.64 2v4bB1 ARG 258 HG3 -0.06 -0.10 -0.08 -0.04 1.67 1.40 2v4bB1 ARG 258 HD2 0.04 -0.06 -0.09 -0.04 3.22 3.07 2v4bB1 ARG 258 HD3 0.01 0.07 -0.25 -0.04 3.22 3.01 2v4bB1 TYR 259 H 0.17 0.83 0.27 -0.55 8.29 9.00 2v4bB1 TYR 259 HA 0.08 0.19 0.91 -0.75 4.56 4.98 2v4bB1 TYR 259 HB2 0.06 0.23 0.05 -0.04 3.06 3.36 2v4bB1 TYR 259 HB3 0.07 -0.08 -0.06 -0.04 2.98 2.87 2v4bB1 TYR 259 HD2 0.06 0.11 -0.23 -0.04 7.15 7.05 2v4bB1 TYR 259 HE2 0.04 -0.00 -0.13 -0.04 6.85 6.71 2v4bB1 VAL 260 H 0.15 0.57 0.10 -0.55 8.24 8.51 2v4bB1 VAL 260 HA 0.14 0.13 0.76 -0.75 4.13 4.41 2v4bB1 VAL 260 HB 0.12 -0.10 0.09 -0.04 2.12 2.20 2v4bB1 VAL 260 HG13 0.07 0.01 -0.18 -0.04 0.97 0.83 2v4bB1 VAL 260 HG23 0.23 0.01 -0.23 -0.04 0.95 0.93 2v4bB1 GLU 261 H 0.14 0.29 0.11 -0.55 8.60 8.59 2v4bB1 GLU 261 HA 0.12 0.15 0.66 -0.75 4.29 4.46 2v4bB1 GLU 261 HB2 0.13 -0.08 0.21 -0.04 2.09 2.31 2v4bB1 GLU 261 HB3 0.12 0.12 0.07 -0.04 1.99 2.26 2v4bB1 GLU 261 HG2 0.09 -0.07 -0.09 -0.04 2.34 2.24 2v4bB1 GLU 261 HG3 0.13 0.06 -0.12 -0.04 2.34 2.37 2v4bB1 THR 262 H 0.06 0.47 0.44 -0.55 8.28 8.70 2v4bB1 THR 262 HA 0.05 0.34 0.96 -0.75 4.39 4.98 2v4bB1 THR 262 HB -0.17 -0.08 0.01 -0.04 4.32 4.04 2v4bB1 THR 262 HG23 -0.01 -0.02 -0.27 -0.04 1.22 0.89 2v4bB1 MET 263 H -0.28 0.41 0.29 -0.55 8.47 8.35 2v4bB1 MET 263 HA -0.21 0.33 1.08 -0.75 4.52 4.96 2v4bB1 MET 263 HB2 -1.14 0.06 0.05 -0.04 2.15 1.08 2v4bB1 MET 263 HB3 -0.86 -0.06 0.11 -0.04 2.03 1.18 2v4bB1 MET 263 HG2 -0.14 -0.08 -0.48 -0.04 2.63 1.89 2v4bB1 MET 263 HG3 -0.19 -0.02 -0.24 -0.04 2.56 2.07 2v4bB1 MET 263 HE3 -0.18 -0.01 -0.12 -0.04 2.10 1.75 2v4bB1 LEU 264 H -0.13 0.56 0.37 -0.55 8.37 8.62 2v4bB1 LEU 264 HA 0.04 0.20 1.06 -0.75 4.35 4.90 2v4bB1 LEU 264 HB2 -0.10 -0.07 0.17 -0.04 1.64 1.60 2v4bB1 LEU 264 HB3 0.06 -0.01 0.03 -0.04 1.64 1.67 2v4bB1 LEU 264 HG -0.35 0.04 -0.09 -0.04 1.64 1.20 2v4bB1 LEU 264 HD13 -0.36 -0.01 -0.11 -0.04 0.93 0.40 2v4bB1 LEU 264 HD23 -0.14 0.02 -0.15 -0.04 0.89 0.59 2v4bB1 VAL 265 H 0.08 0.85 0.45 -0.55 8.24 9.07 2v4bB1 VAL 265 HA 0.04 0.35 1.11 -0.75 4.13 4.88 2v4bB1 VAL 265 HB -0.06 -0.07 0.07 -0.04 2.12 2.02 2v4bB1 VAL 265 HG13 0.00 -0.01 -0.09 -0.04 0.97 0.82 2v4bB1 VAL 265 HG23 0.35 0.02 -0.21 -0.04 0.95 1.07 2v4bB1 ALA 266 H -0.03 0.59 0.41 -0.55 8.40 8.82 2v4bB1 ALA 266 HA 0.01 0.18 1.04 -0.75 4.34 4.82 2v4bB1 ALA 266 HB3 -0.04 -0.02 0.03 -0.04 1.41 1.34 2v4bB1 ASP 267 H -0.07 0.43 0.32 -0.55 8.40 8.52 2v4bB1 ASP 267 HA -0.15 0.18 0.56 -0.75 4.63 4.47 2v4bB1 ASP 267 HB2 -0.14 -0.01 0.22 -0.04 2.71 2.75 2v4bB1 ASP 267 HB3 -0.17 0.14 0.11 -0.04 2.70 2.74 2v4bB1 GLN 268 H -0.09 0.15 0.19 -0.55 8.47 8.18 2v4bB1 GLN 268 HA -0.08 0.37 0.47 -0.75 4.36 4.37 2v4bB1 GLN 268 HB2 -0.04 0.00 0.00 -0.04 2.15 2.07 2v4bB1 GLN 268 HB3 -0.04 -0.06 0.11 -0.04 2.02 1.99 2v4bB1 GLN 268 HG2 -0.00 -0.04 -0.13 -0.04 2.40 2.19 2v4bB1 GLN 268 HG3 -0.00 0.10 0.12 -0.04 2.39 2.56 2v4bB1 GLN 268 HE21 0.02 -0.03 0.06 -0.04 6.97 6.98 2v4bB1 GLN 268 HE22 0.02 -0.00 0.04 -0.04 7.69 7.71 2v4bB1 SER 269 H -0.04 0.06 -0.04 -0.55 8.46 7.89 2v4bB1 SER 269 HA 0.00 0.14 0.44 -0.75 4.49 4.32 2v4bB1 SER 269 HB2 -0.02 0.12 0.05 -0.04 3.95 4.06 2v4bB1 SER 269 HB3 -0.03 0.07 0.12 -0.04 3.93 4.05 2v4bB1 MET 270 H -0.02 0.08 -0.28 -0.55 8.47 7.70 2v4bB1 MET 270 HA 0.09 0.09 0.46 -0.75 4.52 4.40 2v4bB1 MET 270 HB2 -0.01 0.15 0.04 -0.04 2.15 2.29 2v4bB1 MET 270 HB3 0.05 0.04 -0.07 -0.04 2.03 2.01 2v4bB1 MET 270 HG2 -0.00 -0.25 -0.02 -0.04 2.63 2.32 2v4bB1 MET 270 HG3 0.04 0.17 -0.11 -0.04 2.56 2.62 2v4bB1 MET 270 HE3 -0.01 0.01 -0.09 -0.04 2.10 1.98 2v4bB1 ALA 271 H -0.03 0.41 -0.16 -0.55 8.40 8.07 2v4bB1 ALA 271 HA -0.00 0.02 0.35 -0.75 4.34 3.95 2v4bB1 ALA 271 HB3 -0.16 0.03 0.03 -0.04 1.41 1.27 2v4bB1 GLU 272 H 0.02 0.51 -0.12 -0.55 8.60 8.48 2v4bB1 GLU 272 HA 0.03 0.03 0.41 -0.75 4.29 4.01 2v4bB1 GLU 272 HB2 0.03 0.04 0.13 -0.04 2.09 2.26 2v4bB1 GLU 272 HB3 0.02 -0.01 0.01 -0.04 1.99 1.97 2v4bB1 GLU 272 HG2 0.03 -0.02 0.04 -0.04 2.34 2.35 2v4bB1 GLU 272 HG3 0.03 0.08 0.09 -0.04 2.34 2.49 2v4bB1 PHE 273 H 0.13 0.36 -0.19 -0.55 8.34 8.08 2v4bB1 PHE 273 HA -0.11 0.02 0.38 -0.75 4.62 4.15 2v4bB1 PHE 273 HB2 -0.14 0.03 0.15 -0.04 3.15 3.14 2v4bB1 PHE 273 HB3 -0.30 -0.01 0.15 -0.04 3.06 2.87 2v4bB1 PHE 273 HD2 -0.81 -0.03 -0.13 -0.04 7.28 6.27 2v4bB1 PHE 273 HE2 -0.10 -0.07 -0.05 -0.04 7.38 7.11 2v4bB1 PHE 273 HZ -0.06 0.27 -0.05 -0.04 7.32 7.44 2v4bB1 HIS 274 H 0.15 0.49 -0.08 -0.55 8.41 8.43 2v4bB1 HIS 274 HA -0.03 0.11 0.48 -0.75 4.63 4.44 2v4bB1 HIS 274 HB2 -0.01 0.12 0.01 -0.04 3.26 3.34 2v4bB1 HIS 274 HB3 -0.02 -0.14 -0.20 -0.04 3.20 2.80 2v4bB1 HIS 274 HD2 -0.09 0.04 0.04 -0.04 6.97 6.91 2v4bB1 HIS 274 HE1 -2.03 -0.02 -0.09 -0.04 7.75 5.56 2v4bB1 GLY 275 H 0.06 0.44 -0.19 -0.55 8.43 8.20 2v4bB1 GLY 275 HA2 0.05 0.12 0.34 -0.51 4.01 4.01 2v4bB1 GLY 275 HA3 0.03 -0.01 0.42 -0.51 4.01 3.93 2v4bB1 SER 276 H 0.05 0.16 0.21 -0.55 8.46 8.33 2v4bB1 SER 276 HA 0.07 0.06 0.33 -0.75 4.49 4.19 2v4bB1 SER 276 HB2 0.04 0.02 0.11 -0.04 3.95 4.08 2v4bB1 SER 276 HB3 0.04 0.01 0.16 -0.04 3.93 4.09 2v4bB1 GLY 277 H 0.08 0.29 -0.16 -0.55 8.43 8.10 2v4bB1 GLY 277 HA2 0.12 0.02 0.41 -0.51 4.01 4.04 2v4bB1 GLY 277 HA3 0.15 0.10 0.28 -0.51 4.01 4.04 2v4bB1 LEU 278 H 0.08 0.51 -0.62 -0.55 8.37 7.80 2v4bB1 LEU 278 HA -0.11 0.01 0.16 -0.75 4.35 3.66 2v4bB1 LEU 278 HB2 0.06 0.13 -0.04 -0.04 1.64 1.75 2v4bB1 LEU 278 HB3 0.03 0.03 -0.01 -0.04 1.64 1.64 2v4bB1 LEU 278 HG -0.07 -0.02 -0.38 -0.04 1.64 1.13 2v4bB1 LEU 278 HD13 -0.11 0.01 -0.12 -0.04 0.93 0.67 2v4bB1 LEU 278 HD23 -0.04 -0.01 -0.17 -0.04 0.89 0.63 2v4bB1 LYS 279 H 0.05 0.26 -0.18 -0.55 8.42 7.99 2v4bB1 LYS 279 HA -0.04 0.07 0.35 -0.75 4.32 3.95 2v4bB1 LYS 279 HB2 0.04 0.04 0.08 -0.04 1.87 1.99 2v4bB1 LYS 279 HB3 0.01 0.06 -0.04 -0.04 1.79 1.77 2v4bB1 LYS 279 HG2 -0.01 0.01 -0.04 -0.04 1.46 1.38 2v4bB1 LYS 279 HG3 0.01 -0.04 -0.04 -0.04 1.46 1.35 2v4bB1 LYS 279 HD2 0.02 0.02 -0.02 -0.04 1.69 1.68 2v4bB1 LYS 279 HD3 0.01 0.03 -0.03 -0.04 1.68 1.65 2v4bB1 LYS 279 HE2 0.05 -0.04 -0.03 -0.04 2.99 2.93 2v4bB1 LYS 279 HE3 0.05 0.02 0.01 -0.04 2.99 3.03 2v4bB1 HIS 280 H 0.16 0.15 -0.17 -0.55 8.41 8.01 2v4bB1 HIS 280 HA 0.01 0.10 0.42 -0.75 4.63 4.41 2v4bB1 HIS 280 HB2 0.04 -0.00 0.08 -0.04 3.26 3.34 2v4bB1 HIS 280 HB3 0.11 0.09 0.08 -0.04 3.20 3.44 2v4bB1 HIS 280 HD2 0.01 0.02 -0.00 -0.04 6.97 6.95 2v4bB1 HIS 280 HE1 -0.17 -0.01 -0.05 -0.04 7.75 7.48 2v4bB1 TYR 281 H 0.19 0.46 -0.24 -0.55 8.29 8.14 2v4bB1 TYR 281 HA 0.05 0.02 0.40 -0.75 4.56 4.28 2v4bB1 TYR 281 HB2 -0.20 0.05 0.02 -0.04 3.06 2.89 2v4bB1 TYR 281 HB3 -0.47 0.11 0.08 -0.04 2.98 2.66 2v4bB1 TYR 281 HD2 -0.81 0.03 -0.12 -0.04 7.15 6.21 2v4bB1 TYR 281 HE2 -1.20 -0.03 -0.11 -0.04 6.85 5.47 2v4bB1 LEU 282 H -0.12 0.59 -0.10 -0.55 8.37 8.19 2v4bB1 LEU 282 HA -0.49 -0.03 0.32 -0.75 4.35 3.40 2v4bB1 LEU 282 HB2 -0.18 0.11 0.11 -0.04 1.64 1.65 2v4bB1 LEU 282 HB3 -0.32 -0.02 -0.07 -0.04 1.64 1.19 2v4bB1 LEU 282 HG -0.20 0.24 0.04 -0.04 1.64 1.68 2v4bB1 LEU 282 HD13 -0.12 -0.03 -0.16 -0.04 0.93 0.58 2v4bB1 LEU 282 HD23 -0.59 -0.03 -0.07 -0.04 0.89 0.16 2v4bB1 LEU 283 H -0.15 0.61 -0.12 -0.55 8.37 8.16 2v4bB1 LEU 283 HA -0.06 0.04 0.56 -0.75 4.35 4.13 2v4bB1 LEU 283 HB2 -0.17 0.05 0.13 -0.04 1.64 1.61 2v4bB1 LEU 283 HB3 -0.09 0.01 0.10 -0.04 1.64 1.62 2v4bB1 LEU 283 HG -0.10 0.05 0.04 -0.04 1.64 1.60 2v4bB1 LEU 283 HD13 -0.04 0.03 -0.08 -0.04 0.93 0.80 2v4bB1 LEU 283 HD23 -0.10 0.00 -0.06 -0.04 0.89 0.69 2v4bB1 THR 284 H -0.23 0.46 -0.29 -0.55 8.28 7.68 2v4bB1 THR 284 HA -0.14 0.06 0.53 -0.75 4.39 4.09 2v4bB1 THR 284 HB -0.14 0.13 0.23 -0.04 4.32 4.50 2v4bB1 THR 284 HG23 0.07 -0.02 -0.07 -0.04 1.22 1.15 2v4bB1 LEU 285 H -0.34 0.57 -0.02 -0.55 8.37 8.04 2v4bB1 LEU 285 HA -0.24 -0.02 0.49 -0.75 4.35 3.83 2v4bB1 LEU 285 HB2 -0.31 0.16 0.11 -0.04 1.64 1.56 2v4bB1 LEU 285 HB3 -0.15 -0.06 -0.05 -0.04 1.64 1.34 2v4bB1 LEU 285 HG -0.88 0.21 0.01 -0.04 1.64 0.94 2v4bB1 LEU 285 HD13 -0.44 -0.02 -0.13 -0.04 0.93 0.30 2v4bB1 LEU 285 HD23 -0.42 -0.05 -0.07 -0.04 0.89 0.31 2v4bB1 PHE 286 H 0.03 0.50 -0.24 -0.55 8.34 8.07 2v4bB1 PHE 286 HA -0.03 -0.02 0.35 -0.75 4.62 4.17 2v4bB1 PHE 286 HB2 -0.07 0.13 0.12 -0.04 3.15 3.29 2v4bB1 PHE 286 HB3 -0.06 0.11 0.02 -0.04 3.06 3.09 2v4bB1 PHE 286 HD2 0.04 0.01 -0.14 -0.04 7.28 7.15 2v4bB1 PHE 286 HE2 0.03 0.00 -0.35 -0.04 7.38 7.02 2v4bB1 PHE 286 HZ 0.01 0.07 -0.17 -0.04 7.32 7.19 2v4bB1 SER 287 H 0.01 0.51 -0.18 -0.55 8.46 8.25 2v4bB1 SER 287 HA -0.00 0.03 0.44 -0.75 4.49 4.21 2v4bB1 SER 287 HB2 -0.01 0.07 0.05 -0.04 3.95 4.02 2v4bB1 SER 287 HB3 -0.01 0.04 0.17 -0.04 3.93 4.09 2v4bB1 VAL 288 H -0.11 0.39 -0.25 -0.55 8.24 7.72 2v4bB1 VAL 288 HA -0.11 0.03 0.48 -0.75 4.13 3.78 2v4bB1 VAL 288 HB -0.27 0.14 0.19 -0.04 2.12 2.14 2v4bB1 VAL 288 HG13 -0.50 -0.02 -0.08 -0.04 0.97 0.33 2v4bB1 VAL 288 HG23 -0.12 0.03 0.09 -0.04 0.95 0.91 2v4bB1 ALA 289 H -0.18 0.40 -0.06 -0.55 8.40 8.01 2v4bB1 ALA 289 HA -0.04 -0.01 0.43 -0.75 4.34 3.97 2v4bB1 ALA 289 HB3 -0.19 0.03 0.06 -0.04 1.41 1.27 2v4bB1 ALA 290 H -0.24 0.72 -0.12 -0.55 8.40 8.21 2v4bB1 ALA 290 HA -0.08 -0.03 0.47 -0.75 4.34 3.95 2v4bB1 ALA 290 HB3 -0.09 0.03 0.12 -0.04 1.41 1.43 2v4bB1 ARG 291 H -0.02 0.55 -0.12 -0.55 8.46 8.32 2v4bB1 ARG 291 HA 0.05 0.04 0.45 -0.75 4.34 4.13 2v4bB1 ARG 291 HB2 -0.00 0.10 0.18 -0.04 1.90 2.13 2v4bB1 ARG 291 HB3 0.04 -0.08 0.02 -0.04 1.80 1.75 2v4bB1 ARG 291 HG2 0.02 -0.05 0.04 -0.04 1.67 1.65 2v4bB1 ARG 291 HG3 0.00 0.21 0.10 -0.04 1.67 1.94 2v4bB1 ARG 291 HD2 -0.02 -0.06 -0.01 -0.04 3.22 3.09 2v4bB1 ARG 291 HD3 0.00 -0.08 -0.01 -0.04 3.22 3.09 2v4bB1 LEU 292 H 0.07 0.42 -0.24 -0.55 8.37 8.07 2v4bB1 LEU 292 HA 0.14 -0.01 0.39 -0.75 4.35 4.12 2v4bB1 LEU 292 HB2 0.14 0.15 0.18 -0.04 1.64 2.06 2v4bB1 LEU 292 HB3 0.05 -0.07 -0.00 -0.04 1.64 1.58 2v4bB1 LEU 292 HG -0.03 0.08 0.03 -0.04 1.64 1.68 2v4bB1 LEU 292 HD13 -0.11 -0.03 -0.07 -0.04 0.93 0.68 2v4bB1 LEU 292 HD23 -0.05 -0.02 0.00 -0.04 0.89 0.78 2v4bB1 TYR 293 H 0.34 0.47 -0.14 -0.55 8.29 8.42 2v4bB1 TYR 293 HA 0.10 0.00 0.51 -0.75 4.56 4.43 2v4bB1 TYR 293 HB2 -0.01 0.06 0.15 -0.04 3.06 3.22 2v4bB1 TYR 293 HB3 -0.09 0.06 0.06 -0.04 2.98 2.96 2v4bB1 TYR 293 HD2 -0.14 0.15 -0.01 -0.04 7.15 7.11 2v4bB1 TYR 293 HE2 -0.11 -0.05 -0.06 -0.04 6.85 6.59 2v4bB1 LYS 294 H 0.16 0.26 -0.48 -0.55 8.42 7.80 2v4bB1 LYS 294 HA 0.04 0.11 0.75 -0.75 4.32 4.47 2v4bB1 LYS 294 HB2 0.07 0.10 0.15 -0.04 1.87 2.15 2v4bB1 LYS 294 HB3 0.04 -0.12 0.14 -0.04 1.79 1.81 2v4bB1 LYS 294 HG2 0.04 0.06 -0.01 -0.04 1.46 1.51 2v4bB1 LYS 294 HG3 0.06 0.27 0.06 -0.04 1.46 1.81 2v4bB1 LYS 294 HD2 0.04 -0.05 -0.01 -0.04 1.69 1.63 2v4bB1 LYS 294 HD3 0.04 -0.06 0.01 -0.04 1.68 1.63 2v4bB1 LYS 294 HE2 0.04 0.04 -0.01 -0.04 2.99 3.02 2v4bB1 LYS 294 HE3 0.05 -0.03 -0.04 -0.04 2.99 2.93 2v4bB1 HIS 295 H 0.28 0.36 -0.31 -0.55 8.41 8.20 2v4bB1 HIS 295 HA 0.08 0.08 0.52 -0.75 4.63 4.55 2v4bB1 HIS 295 HB2 0.14 0.08 0.20 -0.04 3.26 3.64 2v4bB1 HIS 295 HB3 0.30 -0.06 0.14 -0.04 3.20 3.54 2v4bB1 HIS 295 HD2 0.06 -0.01 0.06 -0.04 6.97 7.03 2v4bB1 HIS 295 HE1 0.06 0.13 0.13 -0.04 7.75 8.02 2v4bB1 PRO 296 HA -0.02 0.13 0.38 -0.51 4.44 4.43 2v4bB1 PRO 296 HB2 -0.02 0.01 0.01 -0.04 2.28 2.23 2v4bB1 PRO 296 HB3 -0.06 0.04 0.14 -0.04 2.02 2.09 2v4bB1 PRO 296 HG2 -0.27 0.02 0.13 -0.04 2.03 1.86 2v4bB1 PRO 296 HG3 -0.18 0.03 0.12 -0.04 2.03 1.95 2v4bB1 PRO 296 HD2 -1.05 0.07 0.29 -0.04 3.68 2.94 2v4bB1 PRO 296 HD3 -0.23 0.21 0.27 -0.04 3.65 3.86 2v4bB1 SER 297 H 0.59 0.11 -0.28 -0.55 8.46 8.32 2v4bB1 SER 297 HA 0.14 0.07 0.38 -0.75 4.49 4.32 2v4bB1 SER 297 HB2 0.17 0.16 0.11 -0.04 3.95 4.34 2v4bB1 SER 297 HB3 0.31 0.04 0.13 -0.04 3.93 4.36 2v4bB1 ILE 298 H 0.10 0.52 -0.43 -0.55 8.25 7.89 2v4bB1 ILE 298 HA -0.29 0.03 0.67 -0.75 4.18 3.84 2v4bB1 ILE 298 HB -0.77 -0.01 0.06 -0.04 1.89 1.12 2v4bB1 ILE 298 HG12 -0.61 -0.02 0.06 -0.04 1.49 0.88 2v4bB1 ILE 298 HG13 -1.33 -0.11 0.02 -0.04 1.21 -0.25 2v4bB1 ILE 298 HG23 -0.21 0.07 -0.05 -0.04 0.93 0.69 2v4bB1 ILE 298 HD13 -1.16 0.01 -0.01 -0.04 0.88 -0.31 2v4bB1 ARG 299 H -0.04 0.49 -0.10 -0.55 8.46 8.25 2v4bB1 ARG 299 HA -0.05 0.05 0.30 -0.75 4.34 3.90 2v4bB1 ARG 299 HB2 -0.07 0.15 -0.12 -0.04 1.90 1.82 2v4bB1 ARG 299 HB3 -0.04 -0.08 0.12 -0.04 1.80 1.76 2v4bB1 ARG 299 HG2 -0.02 0.10 -0.45 -0.04 1.67 1.26 2v4bB1 ARG 299 HG3 -0.01 -0.08 -0.13 -0.04 1.67 1.41 2v4bB1 ARG 299 HD2 -0.00 0.20 0.05 -0.04 3.22 3.43 2v4bB1 ARG 299 HD3 0.02 -0.05 -0.04 -0.04 3.22 3.10 2v4bB1 ASN 300 H -0.15 0.18 -0.41 -0.55 8.53 7.61 2v4bB1 ASN 300 HA -0.12 0.13 0.72 -0.75 4.76 4.74 2v4bB1 ASN 300 HB2 -0.22 0.01 -0.16 -0.04 2.88 2.47 2v4bB1 ASN 300 HB3 -0.16 0.01 -0.11 -0.04 2.79 2.48 2v4bB1 ASN 300 HD21 -0.13 -0.11 -0.09 -0.04 7.03 6.66 2v4bB1 ASN 300 HD22 -0.18 0.40 -0.16 -0.04 7.74 7.75 2v4bB1 SER 301 H -0.15 0.25 0.08 -0.55 8.46 8.09 2v4bB1 SER 301 HA -0.11 0.15 0.83 -0.75 4.49 4.61 2v4bB1 SER 301 HB2 -0.25 -0.02 0.01 -0.04 3.95 3.66 2v4bB1 SER 301 HB3 -0.31 0.18 0.18 -0.04 3.93 3.95 2v4bB1 VAL 302 H -0.08 0.36 0.02 -0.55 8.24 7.99 2v4bB1 VAL 302 HA -0.11 0.19 0.90 -0.75 4.13 4.36 2v4bB1 VAL 302 HB -0.05 0.09 0.02 -0.04 2.12 2.14 2v4bB1 VAL 302 HG13 -0.10 -0.03 -0.28 -0.04 0.97 0.52 2v4bB1 VAL 302 HG23 -0.24 -0.00 -0.34 -0.04 0.95 0.33 2v4bB1 SER 303 H -0.14 0.81 0.19 -0.55 8.46 8.78 2v4bB1 SER 303 HA 0.02 0.14 0.87 -0.75 4.49 4.77 2v4bB1 SER 303 HB2 -0.09 0.09 0.17 -0.04 3.95 4.07 2v4bB1 SER 303 HB3 0.12 -0.00 -0.06 -0.04 3.93 3.94 2v4bB1 LEU 304 H 0.00 0.20 0.10 -0.55 8.37 8.13 2v4bB1 LEU 304 HA 0.11 0.08 0.66 -0.75 4.35 4.45 2v4bB1 LEU 304 HB2 -0.23 -0.04 0.08 -0.04 1.64 1.40 2v4bB1 LEU 304 HB3 -0.16 0.01 -0.05 -0.04 1.64 1.40 2v4bB1 LEU 304 HG -0.17 0.07 -0.01 -0.04 1.64 1.48 2v4bB1 LEU 304 HD13 -0.52 -0.02 -0.26 -0.04 0.93 0.09 2v4bB1 LEU 304 HD23 -0.31 -0.00 -0.17 -0.04 0.89 0.36 2v4bB1 VAL 305 H 0.25 0.75 0.32 -0.55 8.24 9.01 2v4bB1 VAL 305 HA 0.25 0.11 0.80 -0.75 4.13 4.54 2v4bB1 VAL 305 HB 0.11 -0.00 -0.07 -0.04 2.12 2.12 2v4bB1 VAL 305 HG13 0.18 0.00 -0.37 -0.04 0.97 0.74 2v4bB1 VAL 305 HG23 0.15 -0.01 -0.20 -0.04 0.95 0.85 2v4bB1 VAL 306 H 0.05 0.23 0.15 -0.55 8.24 8.11 2v4bB1 VAL 306 HA -0.15 0.29 0.97 -0.75 4.13 4.48 2v4bB1 VAL 306 HB -0.10 0.05 0.15 -0.04 2.12 2.19 2v4bB1 VAL 306 HG13 -0.17 -0.01 -0.06 -0.04 0.97 0.70 2v4bB1 VAL 306 HG23 -0.54 -0.00 -0.06 -0.04 0.95 0.30 2v4bB1 VAL 307 H -0.02 0.46 0.31 -0.55 8.24 8.44 2v4bB1 VAL 307 HA 0.01 0.12 0.93 -0.75 4.13 4.43 2v4bB1 VAL 307 HB 0.05 0.22 0.18 -0.04 2.12 2.54 2v4bB1 VAL 307 HG13 0.06 -0.01 -0.13 -0.04 0.97 0.85 2v4bB1 VAL 307 HG23 0.10 0.04 -0.43 -0.04 0.95 0.62 2v4bB1 LYS 308 H -0.06 0.27 0.27 -0.55 8.42 8.34 2v4bB1 LYS 308 HA -0.01 0.07 0.62 -0.75 4.32 4.25 2v4bB1 LYS 308 HB2 0.05 0.19 -0.17 -0.04 1.87 1.90 2v4bB1 LYS 308 HB3 -0.07 -0.07 0.02 -0.04 1.79 1.63 2v4bB1 LYS 308 HG2 -0.03 -0.08 -0.22 -0.04 1.46 1.09 2v4bB1 LYS 308 HG3 0.02 -0.03 0.11 -0.04 1.46 1.51 2v4bB1 LYS 308 HD2 0.10 0.04 0.06 -0.04 1.69 1.85 2v4bB1 LYS 308 HD3 0.11 0.06 0.01 -0.04 1.68 1.82 2v4bB1 LYS 308 HE2 0.02 -0.09 -0.04 -0.04 2.99 2.84 2v4bB1 LYS 308 HE3 0.06 -0.07 0.03 -0.04 2.99 2.96 2v4bB1 ILE 309 H -0.02 0.27 0.20 -0.55 8.25 8.14 2v4bB1 ILE 309 HA -0.05 0.34 0.97 -0.75 4.18 4.68 2v4bB1 ILE 309 HB -0.03 -0.03 0.10 -0.04 1.89 1.89 2v4bB1 ILE 309 HG12 -0.10 0.02 0.05 -0.04 1.49 1.42 2v4bB1 ILE 309 HG13 -0.09 -0.02 -0.35 -0.04 1.21 0.72 2v4bB1 ILE 309 HG23 -0.03 -0.02 -0.18 -0.04 0.93 0.66 2v4bB1 ILE 309 HD13 -0.07 -0.01 -0.06 -0.04 0.88 0.70 2v4bB1 LEU 310 H -0.00 0.72 0.37 -0.55 8.37 8.91 2v4bB1 LEU 310 HA 0.02 0.14 0.88 -0.75 4.35 4.63 2v4bB1 LEU 310 HB2 0.09 -0.02 0.09 -0.04 1.64 1.76 2v4bB1 LEU 310 HB3 0.08 -0.01 -0.03 -0.04 1.64 1.65 2v4bB1 LEU 310 HG -0.02 -0.01 -0.27 -0.04 1.64 1.30 2v4bB1 LEU 310 HD13 -0.24 0.01 -0.05 -0.04 0.93 0.62 2v4bB1 LEU 310 HD23 0.01 0.04 0.09 -0.04 0.89 1.00 2v4bB1 VAL 311 H 0.03 0.24 0.14 -0.55 8.24 8.10 2v4bB1 VAL 311 HA -0.07 0.19 0.98 -0.75 4.13 4.47 2v4bB1 VAL 311 HB -0.02 -0.01 0.08 -0.04 2.12 2.13 2v4bB1 VAL 311 HG13 -0.39 -0.01 -0.21 -0.04 0.97 0.31 2v4bB1 VAL 311 HG23 -0.03 0.00 -0.16 -0.04 0.95 0.72 2v4bB1 ILE 312 H -0.13 0.70 0.20 -0.55 8.25 8.47 2v4bB1 ILE 312 HA -0.01 0.15 0.76 -0.75 4.18 4.34 2v4bB1 ILE 312 HB -0.13 -0.14 0.16 -0.04 1.89 1.74 2v4bB1 ILE 312 HG12 -0.10 0.14 -0.11 -0.04 1.49 1.38 2v4bB1 ILE 312 HG13 -0.07 -0.02 -0.26 -0.04 1.21 0.82 2v4bB1 ILE 312 HG23 -0.07 -0.01 -0.38 -0.04 0.93 0.43 2v4bB1 ILE 312 HD13 -0.40 0.00 -0.08 -0.04 0.88 0.36 2v4bB1 HIS 313 H 0.11 0.26 0.07 -0.55 8.41 8.30 2v4bB1 HIS 313 HA 0.01 0.12 0.62 -0.75 4.63 4.62 2v4bB1 HIS 313 HB2 0.02 0.02 0.08 -0.04 3.26 3.34 2v4bB1 HIS 313 HB3 0.01 0.01 0.01 -0.04 3.20 3.19 2v4bB1 HIS 313 HD2 0.01 -0.00 -0.04 -0.04 6.97 6.90 2v4bB1 HIS 313 HE1 0.02 0.02 -0.05 -0.04 7.75 7.70 2v4bB1 ASP 314 H 0.09 0.16 -0.03 -0.55 8.40 8.07 2v4bB1 ASP 314 HA 0.04 0.20 0.90 -0.75 4.63 5.01 2v4bB1 ASP 314 HB2 0.06 0.09 0.01 -0.04 2.71 2.82 2v4bB1 ASP 314 HB3 0.06 0.03 0.15 -0.04 2.70 2.90 2v4bB1 GLU 315 H 0.00 0.22 0.04 -0.55 8.60 8.32 2v4bB1 GLU 315 HA -0.05 0.09 0.18 -0.75 4.29 3.75 2v4bB1 GLU 315 HB2 -0.05 0.07 0.09 -0.04 2.09 2.17 2v4bB1 GLU 315 HB3 -0.04 -0.07 0.09 -0.04 1.99 1.92 2v4bB1 GLU 315 HG2 -0.00 -0.05 0.06 -0.04 2.34 2.30 2v4bB1 GLU 315 HG3 -0.01 0.07 -0.14 -0.04 2.34 2.21 2v4bB1 GLN 316 H 0.02 0.00 -0.40 -0.55 8.47 7.54 2v4bB1 GLN 316 HA 0.02 0.10 0.48 -0.75 4.36 4.20 2v4bB1 GLN 316 HB2 0.02 -0.05 0.06 -0.04 2.15 2.14 2v4bB1 GLN 316 HB3 0.04 -0.00 -0.01 -0.04 2.02 2.01 2v4bB1 GLN 316 HG2 0.04 0.07 -0.08 -0.04 2.40 2.39 2v4bB1 GLN 316 HG3 0.03 -0.01 0.04 -0.04 2.39 2.41 2v4bB1 GLN 316 HE21 0.03 -0.00 -0.02 -0.04 6.97 6.94 2v4bB1 GLN 316 HE22 0.03 0.01 -0.01 -0.04 7.69 7.68 2v4bB1 LYS 317 H 0.05 0.26 -0.20 -0.55 8.42 7.98 2v4bB1 LYS 317 HA 0.15 0.21 0.66 -0.75 4.32 4.58 2v4bB1 LYS 317 HB2 0.18 0.04 0.15 -0.04 1.87 2.21 2v4bB1 LYS 317 HB3 0.10 -0.07 0.01 -0.04 1.79 1.80 2v4bB1 LYS 317 HG2 0.08 0.21 0.09 -0.04 1.46 1.80 2v4bB1 LYS 317 HG3 0.15 0.01 0.04 -0.04 1.46 1.63 2v4bB1 LYS 317 HD2 0.10 -0.08 0.06 -0.04 1.69 1.72 2v4bB1 LYS 317 HD3 0.11 0.04 0.04 -0.04 1.68 1.83 2v4bB1 LYS 317 HE2 0.07 0.04 -0.00 -0.04 2.99 3.06 2v4bB1 LYS 317 HE3 0.07 -0.07 0.01 -0.04 2.99 2.96 2v4bB1 GLY 318 H -0.04 0.31 -0.59 -0.55 8.43 7.57 2v4bB1 GLY 318 HA2 -0.46 0.18 0.67 -0.51 4.01 3.89 2v4bB1 GLY 318 HA3 -0.35 -0.09 0.24 -0.51 4.01 3.31 2v4bB1 PRO 319 HA -0.24 0.11 0.49 -0.51 4.44 4.29 2v4bB1 PRO 319 HB2 -0.09 0.05 -0.22 -0.04 2.28 1.98 2v4bB1 PRO 319 HB3 -0.14 0.10 -0.05 -0.04 2.02 1.89 2v4bB1 PRO 319 HG2 -0.36 -0.07 -0.06 -0.04 2.03 1.50 2v4bB1 PRO 319 HG3 -0.33 0.07 -0.03 -0.04 2.03 1.70 2v4bB1 PRO 319 HD2 -0.76 -0.01 0.13 -0.04 3.68 2.99 2v4bB1 PRO 319 HD3 -2.42 0.20 0.08 -0.04 3.65 1.46 2v4bB1 GLU 320 H -0.03 0.14 0.09 -0.55 8.60 8.25 2v4bB1 GLU 320 HA -0.06 0.08 0.59 -0.75 4.29 4.15 2v4bB1 GLU 320 HB2 -0.01 0.07 0.09 -0.04 2.09 2.20 2v4bB1 GLU 320 HB3 0.00 -0.02 0.13 -0.04 1.99 2.06 2v4bB1 GLU 320 HG2 -0.01 -0.07 -0.34 -0.04 2.34 1.87 2v4bB1 GLU 320 HG3 -0.02 0.02 -0.07 -0.04 2.34 2.24 2v4bB1 VAL 321 H -0.07 0.20 0.16 -0.55 8.24 7.98 2v4bB1 VAL 321 HA -0.05 0.14 0.78 -0.75 4.13 4.25 2v4bB1 VAL 321 HB -0.08 -0.07 0.12 -0.04 2.12 2.05 2v4bB1 VAL 321 HG13 -0.07 -0.02 -0.18 -0.04 0.97 0.65 2v4bB1 VAL 321 HG23 -0.14 0.07 -0.15 -0.04 0.95 0.68 2v4bB1 THR 322 H -0.03 0.21 0.09 -0.55 8.28 8.00 2v4bB1 THR 322 HA -0.02 0.21 0.74 -0.75 4.39 4.57 2v4bB1 THR 322 HB -0.01 -0.08 0.16 -0.04 4.32 4.35 2v4bB1 THR 322 HG23 -0.01 0.03 -0.25 -0.04 1.22 0.95 2v4bB1 SER 323 H -0.01 0.14 0.12 -0.55 8.46 8.16 2v4bB1 SER 323 HA -0.02 0.24 0.51 -0.75 4.49 4.47 2v4bB1 SER 323 HB2 -0.01 0.08 0.15 -0.04 3.95 4.13 2v4bB1 SER 323 HB3 -0.01 0.01 0.13 -0.04 3.93 4.02 2v4bB1 ASN 324 H -0.01 0.02 -0.16 -0.55 8.53 7.83 2v4bB1 ASN 324 HA -0.00 0.25 0.75 -0.75 4.76 5.00 2v4bB1 ASN 324 HB2 0.00 0.10 0.09 -0.04 2.88 3.02 2v4bB1 ASN 324 HB3 -0.00 -0.03 0.13 -0.04 2.79 2.85 2v4bB1 ASN 324 HD21 0.01 -0.00 -0.04 -0.04 7.03 6.95 2v4bB1 ASN 324 HD22 0.00 0.19 0.05 -0.04 7.74 7.94 2v4bB1 ALA 325 H 0.00 0.64 0.29 -0.55 8.40 8.79 2v4bB1 ALA 325 HA -0.01 0.08 0.09 -0.75 4.34 3.75 2v4bB1 ALA 325 HB3 0.00 0.02 -0.04 -0.04 1.41 1.35 2v4bB1 ALA 326 H 0.01 0.12 -0.12 -0.55 8.40 7.86 2v4bB1 ALA 326 HA 0.01 0.15 0.41 -0.75 4.34 4.16 2v4bB1 ALA 326 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 2v4bB1 LEU 327 H 0.01 0.12 -0.22 -0.55 8.37 7.74 2v4bB1 LEU 327 HA 0.02 0.11 0.52 -0.75 4.35 4.25 2v4bB1 LEU 327 HB2 0.01 -0.01 0.05 -0.04 1.64 1.65 2v4bB1 LEU 327 HB3 0.01 0.05 0.04 -0.04 1.64 1.70 2v4bB1 LEU 327 HG 0.02 0.02 -0.14 -0.04 1.64 1.51 2v4bB1 LEU 327 HD13 0.02 0.01 0.02 -0.04 0.93 0.94 2v4bB1 LEU 327 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.82 2v4bB1 THR 328 H 0.01 0.39 -0.16 -0.55 8.28 7.97 2v4bB1 THR 328 HA 0.02 0.16 0.48 -0.75 4.39 4.29 2v4bB1 THR 328 HB -0.01 0.10 0.02 -0.04 4.32 4.38 2v4bB1 THR 328 HG23 -0.05 0.01 -0.13 -0.04 1.22 1.01 2v4bB1 LEU 329 H 0.04 0.37 -0.38 -0.55 8.37 7.85 2v4bB1 LEU 329 HA 0.14 0.03 0.34 -0.75 4.35 4.12 2v4bB1 LEU 329 HB2 0.04 0.02 0.00 -0.04 1.64 1.67 2v4bB1 LEU 329 HB3 0.04 0.10 0.10 -0.04 1.64 1.84 2v4bB1 LEU 329 HG 0.06 0.03 -0.31 -0.04 1.64 1.37 2v4bB1 LEU 329 HD13 0.12 0.03 -0.21 -0.04 0.93 0.82 2v4bB1 LEU 329 HD23 0.02 -0.03 -0.24 -0.04 0.89 0.61 2v4bB1 ARG 330 H 0.05 0.43 -0.12 -0.55 8.46 8.26 2v4bB1 ARG 330 HA 0.04 0.06 0.35 -0.75 4.34 4.04 2v4bB1 ARG 330 HB2 0.03 0.08 0.17 -0.04 1.90 2.14 2v4bB1 ARG 330 HB3 0.04 0.03 0.16 -0.04 1.80 1.99 2v4bB1 ARG 330 HG2 0.03 0.00 -0.08 -0.04 1.67 1.58 2v4bB1 ARG 330 HG3 0.02 0.02 0.03 -0.04 1.67 1.70 2v4bB1 ARG 330 HD2 0.02 0.00 -0.02 -0.04 3.22 3.18 2v4bB1 ARG 330 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.16 2v4bB1 ASN 331 H 0.07 0.75 -0.12 -0.55 8.53 8.68 2v4bB1 ASN 331 HA 0.09 0.00 0.39 -0.75 4.76 4.48 2v4bB1 ASN 331 HB2 0.06 0.11 0.18 -0.04 2.88 3.19 2v4bB1 ASN 331 HB3 0.07 -0.15 0.03 -0.04 2.79 2.69 2v4bB1 ASN 331 HD21 0.02 -0.11 -0.05 -0.04 7.03 6.85 2v4bB1 ASN 331 HD22 0.01 0.33 0.04 -0.04 7.74 8.08 2v4bB1 PHE 332 H 0.22 0.60 -0.21 -0.55 8.34 8.39 2v4bB1 PHE 332 HA 0.12 -0.05 0.35 -0.75 4.62 4.29 2v4bB1 PHE 332 HB2 -0.03 -0.05 0.03 -0.04 3.15 3.07 2v4bB1 PHE 332 HB3 0.02 0.11 0.11 -0.04 3.06 3.26 2v4bB1 PHE 332 HD2 0.04 -0.01 -0.11 -0.04 7.28 7.16 2v4bB1 PHE 332 HE2 0.16 0.05 -0.19 -0.04 7.38 7.36 2v4bB1 PHE 332 HZ 0.05 0.02 -0.34 -0.04 7.32 7.01 2v4bB1 CYS 333 H 0.08 0.67 -0.14 -0.55 8.50 8.57 2v4bB1 CYS 333 HA -0.31 0.02 0.30 -0.75 4.58 3.84 2v4bB1 CYS 333 HB2 0.02 0.09 0.03 -0.04 2.97 3.07 2v4bB1 CYS 333 HB3 -0.01 0.03 -0.00 -0.04 2.97 2.96 2v4bB1 ASN 334 H 0.05 0.52 -0.16 -0.55 8.53 8.39 2v4bB1 ASN 334 HA 0.00 0.04 0.55 -0.75 4.76 4.60 2v4bB1 ASN 334 HB2 0.09 0.11 0.18 -0.04 2.88 3.22 2v4bB1 ASN 334 HB3 0.06 -0.08 -0.00 -0.04 2.79 2.73 2v4bB1 ASN 334 HD21 0.03 -0.07 -0.02 -0.04 7.03 6.92 2v4bB1 ASN 334 HD22 0.04 -0.05 -0.03 -0.04 7.74 7.66 2v4bB1 TRP 335 H 0.26 0.47 -0.19 -0.55 7.97 7.96 2v4bB1 TRP 335 HA 0.02 -0.01 0.31 -0.75 4.62 4.18 2v4bB1 TRP 335 HB2 0.07 -0.03 0.05 -0.04 3.23 3.28 2v4bB1 TRP 335 HB3 0.07 0.11 0.14 -0.04 3.23 3.50 2v4bB1 TRP 335 HD1 0.08 -0.01 -0.16 -0.04 7.22 7.09 2v4bB1 TRP 335 HE1 0.15 0.09 -0.22 -0.04 10.20 10.19 2v4bB1 TRP 335 HE3 0.10 0.14 -0.16 -0.04 7.59 7.63 2v4bB1 TRP 335 HZ2 -0.00 0.08 0.00 -0.04 7.44 7.48 2v4bB1 TRP 335 HZ3 0.19 -0.01 -0.11 -0.04 7.13 7.16 2v4bB1 TRP 335 HH2 -0.21 -0.04 -0.08 -0.04 7.19 6.82 2v4bB1 GLN 336 H -0.02 0.48 -0.23 -0.55 8.47 8.16 2v4bB1 GLN 336 HA -0.42 -0.02 0.20 -0.75 4.36 3.38 2v4bB1 GLN 336 HB2 -0.03 -0.04 -0.05 -0.04 2.15 1.99 2v4bB1 GLN 336 HB3 -0.27 -0.06 -0.01 -0.04 2.02 1.64 2v4bB1 GLN 336 HG2 -0.48 -0.11 -0.09 -0.04 2.40 1.68 2v4bB1 GLN 336 HG3 -0.28 0.17 0.12 -0.04 2.39 2.36 2v4bB1 GLN 336 HE21 -0.06 0.32 0.07 -0.04 6.97 7.27 2v4bB1 GLN 336 HE22 -0.10 0.17 0.06 -0.04 7.69 7.78 2v4bB1 LYS 337 H -0.12 0.34 -0.31 -0.55 8.42 7.77 2v4bB1 LYS 337 HA -0.11 0.07 0.24 -0.75 4.32 3.77 2v4bB1 LYS 337 HB2 -0.12 0.02 0.05 -0.04 1.87 1.78 2v4bB1 LYS 337 HB3 -0.10 -0.06 -0.01 -0.04 1.79 1.58 2v4bB1 LYS 337 HG2 -0.07 0.04 0.05 -0.04 1.46 1.44 2v4bB1 LYS 337 HG3 -0.07 0.26 0.15 -0.04 1.46 1.76 2v4bB1 LYS 337 HD2 -0.05 -0.03 0.05 -0.04 1.69 1.62 2v4bB1 LYS 337 HD3 -0.05 -0.09 0.00 -0.04 1.68 1.50 2v4bB1 LYS 337 HE2 -0.03 -0.05 0.06 -0.04 2.99 2.92 2v4bB1 LYS 337 HE3 -0.03 0.11 0.04 -0.04 2.99 3.06 2v4bB1 GLN 338 H -0.30 0.26 -0.30 -0.55 8.47 7.57 2v4bB1 GLN 338 HA -0.22 0.05 0.43 -0.75 4.36 3.86 2v4bB1 GLN 338 HB2 -0.35 -0.07 0.08 -0.04 2.15 1.77 2v4bB1 GLN 338 HB3 -0.29 -0.03 0.07 -0.04 2.02 1.74 2v4bB1 GLN 338 HG2 -0.80 0.21 0.01 -0.04 2.40 1.78 2v4bB1 GLN 338 HG3 -1.26 -0.05 -0.23 -0.04 2.39 0.80 2v4bB1 GLN 338 HE21 -0.21 -0.11 -0.03 -0.04 6.97 6.58 2v4bB1 GLN 338 HE22 -1.33 0.14 -0.00 -0.04 7.69 6.45 2v4bB1 HIS 339 H -0.24 0.66 -0.27 -0.55 8.41 8.01 2v4bB1 HIS 339 HA -0.11 0.09 0.70 -0.75 4.63 4.55 2v4bB1 HIS 339 HB2 -0.19 0.11 0.07 -0.04 3.26 3.21 2v4bB1 HIS 339 HB3 -0.06 -0.07 0.14 -0.04 3.20 3.17 2v4bB1 HIS 339 HD2 -1.65 0.11 -0.06 -0.04 6.97 5.31 2v4bB1 HIS 339 HE1 -0.03 -0.05 -0.04 -0.04 7.75 7.59 2v4bB1 ASN 340 H -0.11 0.38 -0.44 -0.55 8.53 7.81 2v4bB1 ASN 340 HA -0.18 0.20 0.83 -0.75 4.76 4.87 2v4bB1 ASN 340 HB2 -0.45 -0.02 -0.12 -0.04 2.88 2.25 2v4bB1 ASN 340 HB3 -0.31 0.04 0.06 -0.04 2.79 2.54 2v4bB1 ASN 340 HD21 -1.06 0.26 -0.00 -0.04 7.03 6.18 2v4bB1 ASN 340 HD22 -0.59 -0.04 -0.07 -0.04 7.74 7.00 2v4bB1 PRO 341 HA -0.02 0.07 0.41 -0.51 4.44 4.40 2v4bB1 PRO 341 HB2 0.04 0.01 0.03 -0.04 2.28 2.32 2v4bB1 PRO 341 HB3 0.01 -0.04 0.05 -0.04 2.02 2.00 2v4bB1 PRO 341 HG2 0.06 -0.09 -0.37 -0.04 2.03 1.59 2v4bB1 PRO 341 HG3 0.03 0.00 -0.06 -0.04 2.03 1.96 2v4bB1 PRO 341 HD2 -0.07 0.16 0.07 -0.04 3.68 3.80 2v4bB1 PRO 341 HD3 0.03 0.28 0.04 -0.04 3.65 3.95 2v4bB1 PRO 342 HA -0.01 0.10 0.30 -0.51 4.44 4.33 2v4bB1 PRO 342 HB2 -0.03 -0.06 0.05 -0.04 2.28 2.19 2v4bB1 PRO 342 HB3 -0.03 -0.00 0.09 -0.04 2.02 2.03 2v4bB1 PRO 342 HG2 -0.03 -0.03 0.09 -0.04 2.03 2.01 2v4bB1 PRO 342 HG3 -0.04 0.06 0.12 -0.04 2.03 2.14 2v4bB1 PRO 342 HD2 -0.02 -0.00 0.21 -0.04 3.68 3.82 2v4bB1 PRO 342 HD3 -0.04 0.31 0.26 -0.04 3.65 4.14 2v4bB1 SER 343 H -0.04 0.07 -0.27 -0.55 8.46 7.67 2v4bB1 SER 343 HA -0.20 0.22 0.99 -0.75 4.49 4.75 2v4bB1 SER 343 HB2 -0.10 -0.08 0.04 -0.04 3.95 3.76 2v4bB1 SER 343 HB3 -0.08 0.05 -0.03 -0.04 3.93 3.84 2v4bB1 ASP 344 H -0.36 0.16 0.14 -0.55 8.40 7.79 2v4bB1 ASP 344 HA -0.51 0.20 0.30 -0.75 4.63 3.86 2v4bB1 ASP 344 HB2 -0.45 -0.02 0.08 -0.04 2.71 2.28 2v4bB1 ASP 344 HB3 -0.17 -0.04 0.02 -0.04 2.70 2.47 2v4bB1 ARG 345 H -0.12 -0.09 -0.52 -0.55 8.46 7.18 2v4bB1 ARG 345 HA -0.05 0.11 0.57 -0.75 4.34 4.22 2v4bB1 ASP 346 H -0.04 0.24 -0.09 -0.55 8.40 7.96 2v4bB1 ASP 346 HA 0.00 -0.05 0.39 -0.75 4.63 4.22 2v4bB1 ASP 346 HB2 -0.00 -0.05 0.12 -0.04 2.71 2.73 2v4bB1 ASP 346 HB3 0.04 0.17 0.08 -0.04 2.70 2.96 2v4bB1 ALA 347 H 0.02 0.05 0.20 -0.55 8.40 8.11 2v4bB1 ALA 347 HA 0.02 0.15 0.42 -0.75 4.34 4.18 2v4bB1 ALA 347 HB3 0.01 0.04 0.14 -0.04 1.41 1.56 2v4bB1 GLU 348 H 0.05 -0.07 -0.24 -0.55 8.60 7.79 2v4bB1 GLU 348 HA 0.08 0.29 0.76 -0.75 4.29 4.67 2v4bB1 GLU 348 HB2 0.05 -0.10 0.05 -0.04 2.09 2.06 2v4bB1 GLU 348 HB3 0.09 0.02 0.16 -0.04 1.99 2.21 2v4bB1 GLU 348 HG2 0.04 0.31 0.07 -0.04 2.34 2.72 2v4bB1 GLU 348 HG3 0.04 -0.11 -0.03 -0.04 2.34 2.19 2v4bB1 HIS 349 H 0.13 0.39 -0.41 -0.55 8.41 7.97 2v4bB1 HIS 349 HA -0.11 0.05 0.68 -0.75 4.63 4.49 2v4bB1 HIS 349 HB2 -0.06 0.02 -0.01 -0.04 3.26 3.17 2v4bB1 HIS 349 HB3 -0.04 0.10 0.02 -0.04 3.20 3.24 2v4bB1 HIS 349 HD2 -0.04 -0.03 -0.49 -0.04 6.97 6.37 2v4bB1 HIS 349 HE1 -0.14 -0.05 -0.14 -0.04 7.75 7.38 2v4bB1 TYR 350 H -0.93 0.15 0.08 -0.55 8.29 7.04 2v4bB1 TYR 350 HA -0.03 0.13 0.67 -0.75 4.56 4.58 2v4bB1 TYR 350 HB2 -0.05 0.06 -0.06 -0.04 3.06 2.97 2v4bB1 TYR 350 HB3 -0.05 -0.03 -0.39 -0.04 2.98 2.47 2v4bB1 TYR 350 HD2 -0.08 0.09 -0.25 -0.04 7.15 6.87 2v4bB1 TYR 350 HE2 -0.08 0.16 -0.18 -0.04 6.85 6.71 2v4bB1 ASP 351 H 0.13 0.75 0.36 -0.55 8.40 9.08 2v4bB1 ASP 351 HA 0.03 0.10 0.75 -0.75 4.63 4.75 2v4bB1 ASP 351 HB2 0.09 -0.07 0.13 -0.04 2.71 2.82 2v4bB1 ASP 351 HB3 0.05 0.01 0.07 -0.04 2.70 2.79 2v4bB1 THR 352 H 0.16 0.38 0.24 -0.55 8.28 8.50 2v4bB1 THR 352 HA 0.09 0.24 0.41 -0.75 4.39 4.38 2v4bB1 THR 352 HB -0.00 0.08 -0.17 -0.04 4.32 4.19 2v4bB1 THR 352 HG23 0.07 -0.03 -0.28 -0.04 1.22 0.94 2v4bB1 ALA 353 H 0.09 0.66 0.31 -0.55 8.40 8.91 2v4bB1 ALA 353 HA -0.07 0.25 1.05 -0.75 4.34 4.82 2v4bB1 ALA 353 HB3 0.02 -0.01 0.00 -0.04 1.41 1.38 2v4bB1 ILE 354 H 0.07 0.68 0.38 -0.55 8.25 8.83 2v4bB1 ILE 354 HA 0.03 0.24 1.03 -0.75 4.18 4.73 2v4bB1 ILE 354 HB 0.02 -0.06 0.11 -0.04 1.89 1.92 2v4bB1 ILE 354 HG12 0.04 0.03 -0.19 -0.04 1.49 1.33 2v4bB1 ILE 354 HG13 0.08 -0.02 -0.50 -0.04 1.21 0.73 2v4bB1 ILE 354 HG23 -0.50 -0.02 -0.17 -0.04 0.93 0.20 2v4bB1 ILE 354 HD13 0.27 -0.01 -0.16 -0.04 0.88 0.94 2v4bB1 LEU 355 H -0.41 0.63 0.38 -0.55 8.37 8.42 2v4bB1 LEU 355 HA -0.42 0.23 1.05 -0.75 4.35 4.45 2v4bB1 LEU 355 HB2 -2.40 0.03 0.01 -0.04 1.64 -0.75 2v4bB1 LEU 355 HB3 -0.86 -0.03 0.18 -0.04 1.64 0.89 2v4bB1 LEU 355 HG -0.38 -0.04 -0.41 -0.04 1.64 0.76 2v4bB1 LEU 355 HD13 -0.41 0.00 -0.13 -0.04 0.93 0.35 2v4bB1 LEU 355 HD23 -0.42 -0.02 -0.13 -0.04 0.89 0.28 2v4bB1 PHE 356 H 0.00 0.63 0.41 -0.55 8.34 8.83 2v4bB1 PHE 356 HA -0.11 0.37 1.09 -0.75 4.62 5.22 2v4bB1 PHE 356 HB2 -0.09 -0.04 0.22 -0.04 3.15 3.20 2v4bB1 PHE 356 HB3 -0.06 -0.03 0.02 -0.04 3.06 2.95 2v4bB1 PHE 356 HD2 -0.07 0.11 -0.05 -0.04 7.28 7.23 2v4bB1 PHE 356 HE2 -0.04 0.02 -0.10 -0.04 7.38 7.22 2v4bB1 PHE 356 HZ 0.06 0.02 -0.11 -0.04 7.32 7.25 2v4bB1 THR 357 H -0.01 0.76 0.43 -0.55 8.28 8.91 2v4bB1 THR 357 HA -0.03 -0.02 0.90 -0.75 4.39 4.48 2v4bB1 THR 357 HB -0.10 0.04 -0.12 -0.04 4.32 4.09 2v4bB1 THR 357 HG23 -0.07 0.10 -0.16 -0.04 1.22 1.04 2v4bB1 ARG 358 H -0.05 -0.02 0.13 -0.55 8.46 7.96 2v4bB1 ARG 358 HA -0.11 0.30 0.87 -0.75 4.34 4.65 2v4bB1 ARG 358 HB2 -0.08 -0.12 -0.01 -0.04 1.90 1.65 2v4bB1 ARG 358 HB3 -0.17 0.12 0.08 -0.04 1.80 1.78 2v4bB1 ARG 358 HG2 -0.10 -0.20 -0.20 -0.04 1.67 1.14 2v4bB1 ARG 358 HG3 -0.16 0.10 -0.14 -0.04 1.67 1.44 2v4bB1 ARG 358 HD2 -0.28 0.06 0.02 -0.04 3.22 2.98 2v4bB1 ARG 358 HD3 -0.63 -0.04 -0.02 -0.04 3.22 2.49 2v4bB1 GLN 359 H -0.05 -0.14 -0.05 -0.55 8.47 7.67 2v4bB1 GLN 359 HA -0.04 0.03 0.40 -0.75 4.36 4.00 2v4bB1 GLN 359 HB2 -0.04 -0.02 -0.02 -0.04 2.15 2.03 2v4bB1 GLN 359 HB3 -0.05 -0.09 -0.06 -0.04 2.02 1.77 2v4bB1 GLN 359 HG2 -0.04 0.04 -0.50 -0.04 2.40 1.86 2v4bB1 GLN 359 HG3 -0.03 0.10 -0.90 -0.04 2.39 1.51 2v4bB1 GLN 359 HE21 -0.02 -0.01 -0.05 -0.04 6.97 6.84 2v4bB1 GLN 359 HE22 -0.03 0.04 -0.19 -0.04 7.69 7.48 2v4bB1 ASP 360 H -0.03 0.06 0.10 -0.55 8.40 7.99 2v4bB1 ASP 360 HA -0.03 0.16 0.59 -0.75 4.63 4.60 2v4bB1 ASP 360 HB2 -0.02 0.03 0.12 -0.04 2.71 2.80 2v4bB1 ASP 360 HB3 -0.01 -0.11 0.17 -0.04 2.70 2.70 2v4bB1 LEU 361 H -0.02 0.24 0.14 -0.55 8.37 8.18 2v4bB1 LEU 361 HA -0.02 0.08 0.69 -0.75 4.35 4.35 2v4bB1 LEU 361 HB2 -0.01 0.05 -0.11 -0.04 1.64 1.52 2v4bB1 LEU 361 HB3 -0.01 -0.07 -0.13 -0.04 1.64 1.38 2v4bB1 LEU 361 HG -0.04 0.13 -0.20 -0.04 1.64 1.49 2v4bB1 LEU 361 HD13 -0.04 -0.02 -0.34 -0.04 0.93 0.49 2v4bB1 LEU 361 HD23 -0.04 -0.02 -0.22 -0.04 0.89 0.57 2v4bB1 CYS 362 H -0.01 1.01 0.49 -0.55 8.50 9.44 2v4bB1 CYS 362 HA 0.00 0.12 1.10 -0.75 4.58 5.04 2v4bB1 CYS 362 HB2 0.00 0.02 0.01 -0.04 2.97 2.95 2v4bB1 CYS 362 HB3 0.00 -0.01 0.01 -0.04 2.97 2.93 2v4bB1 GLY 363 H 0.01 0.44 0.29 -0.55 8.43 8.63 2v4bB1 GLY 363 HA2 0.01 0.09 0.78 -0.51 4.01 4.38 2v4bB1 GLY 363 HA3 0.01 -0.02 0.45 -0.51 4.01 3.94 2v4bB1 SER 364 H 0.01 0.12 0.16 -0.55 8.46 8.20 2v4bB1 SER 364 HA 0.01 0.17 0.63 -0.75 4.49 4.53 2v4bB1 SER 364 HB2 0.01 0.05 0.09 -0.04 3.95 4.05 2v4bB1 SER 364 HB3 0.01 -0.01 0.10 -0.04 3.93 3.98 2v4bB1 GLN 365 H 0.01 0.04 -0.10 -0.55 8.47 7.87 2v4bB1 GLN 365 HA 0.00 0.16 0.56 -0.75 4.36 4.34 2v4bB1 GLN 365 HB2 0.01 0.09 -0.08 -0.04 2.15 2.13 2v4bB1 GLN 365 HB3 0.01 -0.03 0.12 -0.04 2.02 2.08 2v4bB1 GLN 365 HG2 0.00 0.01 0.05 -0.04 2.40 2.42 2v4bB1 GLN 365 HG3 0.00 -0.01 0.10 -0.04 2.39 2.44 2v4bB1 GLN 365 HE21 0.00 -0.00 0.01 -0.04 6.97 6.95 2v4bB1 GLN 365 HE22 0.00 -0.00 0.03 -0.04 7.69 7.67 2v4bB1 THR 366 H 0.00 0.24 -0.16 -0.55 8.28 7.83 2v4bB1 THR 366 HA 0.00 0.08 0.27 -0.75 4.39 3.99 2v4bB1 THR 366 HB 0.00 0.31 0.51 -0.04 4.32 5.10 2v4bB1 THR 366 HG23 0.01 -0.05 -0.17 -0.04 1.22 0.97 2v4bB1 CYS 367 H 0.00 0.23 0.11 -0.55 8.50 8.30 2v4bB1 CYS 367 HA 0.00 0.13 1.06 -0.75 4.58 5.02 2v4bB1 CYS 367 HB2 0.00 -0.07 -0.02 -0.04 2.97 2.84 2v4bB1 CYS 367 HB3 0.00 0.05 0.11 -0.04 2.97 3.09 2v4bB1 ASP 368 H 0.00 -0.02 -0.12 -0.55 8.40 7.71 2v4bB1 ASP 368 HA 0.00 0.18 0.63 -0.75 4.63 4.70 2v4bB1 ASP 368 HB2 0.00 -0.05 0.03 -0.04 2.71 2.66 2v4bB1 ASP 368 HB3 0.00 0.07 0.07 -0.04 2.70 2.80 2v4bB1 THR 369 H 0.01 -0.12 -0.18 -0.55 8.28 7.43 2v4bB1 THR 369 HA 0.01 0.01 0.41 -0.75 4.39 4.07 2v4bB1 THR 369 HB 0.01 0.14 -0.21 -0.04 4.32 4.22 2v4bB1 THR 369 HG23 0.02 -0.03 -0.08 -0.04 1.22 1.10 2v4bB1 LEU 370 H 0.01 0.05 0.24 -0.55 8.37 8.12 2v4bB1 LEU 370 HA -0.00 0.21 0.90 -0.75 4.35 4.71 2v4bB1 LEU 370 HB2 -0.00 -0.02 0.10 -0.04 1.64 1.67 2v4bB1 LEU 370 HB3 -0.00 -0.02 0.20 -0.04 1.64 1.79 2v4bB1 LEU 370 HG 0.01 0.24 -0.18 -0.04 1.64 1.67 2v4bB1 LEU 370 HD13 0.03 -0.02 0.00 -0.04 0.93 0.90 2v4bB1 LEU 370 HD23 0.00 0.02 0.02 -0.04 0.89 0.89 2v4bB1 GLY 371 H 0.03 0.14 0.19 -0.55 8.43 8.24 2v4bB1 GLY 371 HA2 -0.01 0.24 0.65 -0.51 4.01 4.38 2v4bB1 GLY 371 HA3 0.04 0.05 0.41 -0.51 4.01 4.00 2v4bB1 MET 372 H 0.02 0.61 0.37 -0.55 8.47 8.92 2v4bB1 MET 372 HA 0.06 0.09 0.57 -0.75 4.52 4.49 2v4bB1 MET 372 HB2 0.02 0.00 -0.20 -0.04 2.15 1.93 2v4bB1 MET 372 HB3 0.01 -0.02 -0.02 -0.04 2.03 1.96 2v4bB1 MET 372 HG2 0.01 -0.01 -0.14 -0.04 2.63 2.45 2v4bB1 MET 372 HG3 0.01 0.07 0.14 -0.04 2.56 2.73 2v4bB1 MET 372 HE3 0.02 0.01 0.08 -0.04 2.10 2.17 2v4bB1 ALA 373 H 0.02 0.30 0.24 -0.55 8.40 8.41 2v4bB1 ALA 373 HA 0.04 0.13 0.52 -0.75 4.34 4.27 2v4bB1 ALA 373 HB3 0.07 0.03 0.14 -0.04 1.41 1.61 2v4bB1 ASP 374 H 0.00 0.31 0.23 -0.55 8.40 8.39 2v4bB1 ASP 374 HA -0.06 0.11 0.87 -0.75 4.63 4.80 2v4bB1 ASP 374 HB2 -0.01 0.14 0.10 -0.04 2.71 2.89 2v4bB1 ASP 374 HB3 -0.03 0.01 0.09 -0.04 2.70 2.72 2v4bB1 VAL 375 H -0.07 0.11 0.09 -0.55 8.24 7.82 2v4bB1 VAL 375 HA -0.06 0.24 0.56 -0.75 4.13 4.12 2v4bB1 VAL 375 HB -0.08 -0.03 0.07 -0.04 2.12 2.04 2v4bB1 VAL 375 HG13 -0.08 0.03 -0.13 -0.04 0.97 0.74 2v4bB1 VAL 375 HG23 -0.16 -0.02 -0.07 -0.04 0.95 0.66 2v4bB1 GLY 376 H -0.17 0.57 0.30 -0.55 8.43 8.59 2v4bB1 GLY 376 HA2 -0.59 0.12 0.34 -0.51 4.01 3.36 2v4bB1 GLY 376 HA3 -0.35 -0.00 0.34 -0.51 4.01 3.49 2v4bB1 THR 377 H -0.08 0.36 0.22 -0.55 8.28 8.24 2v4bB1 THR 377 HA 0.04 0.20 0.76 -0.75 4.39 4.62 2v4bB1 THR 377 HB -0.01 -0.09 -0.18 -0.04 4.32 4.01 2v4bB1 THR 377 HG23 -0.02 -0.01 -0.42 -0.04 1.22 0.72 2v4bB1 VAL 378 H 0.07 0.24 -0.00 -0.55 8.24 8.00 2v4bB1 VAL 378 HA -0.10 0.04 0.04 -0.75 4.13 3.36 2v4bB1 VAL 378 HB -0.42 0.02 -0.07 -0.04 2.12 1.61 2v4bB1 VAL 378 HG13 0.04 0.00 -0.08 -0.04 0.97 0.89 2v4bB1 VAL 378 HG23 -0.43 0.00 -0.10 -0.04 0.95 0.37 2v4bB1 CYS 379 H 0.05 0.14 -0.17 -0.55 8.50 7.97 2v4bB1 CYS 379 HA 0.02 0.26 0.89 -0.75 4.58 4.99 2v4bB1 CYS 379 HB2 0.01 0.18 0.11 -0.04 2.97 3.23 2v4bB1 CYS 379 HB3 0.01 -0.06 0.20 -0.04 2.97 3.08 2v4bB1 ASP 380 H 0.01 0.57 -0.31 -0.55 8.40 8.12 2v4bB1 ASP 380 HA 0.01 0.15 0.77 -0.75 4.63 4.80 2v4bB1 ASP 380 HB2 0.02 0.04 -0.02 -0.04 2.71 2.71 2v4bB1 ASP 380 HB3 0.01 0.14 0.19 -0.04 2.70 2.99 2v4bB1 PRO 381 HA -0.04 0.17 0.34 -0.51 4.44 4.41 2v4bB1 PRO 381 HB2 -0.05 -0.01 -0.04 -0.04 2.28 2.13 2v4bB1 PRO 381 HB3 -0.11 0.12 0.05 -0.04 2.02 2.04 2v4bB1 PRO 381 HG2 0.00 0.03 0.04 -0.04 2.03 2.06 2v4bB1 PRO 381 HG3 0.02 0.12 0.02 -0.04 2.03 2.14 2v4bB1 PRO 381 HD2 -0.01 0.03 0.15 -0.04 3.68 3.81 2v4bB1 PRO 381 HD3 0.01 0.26 -0.08 -0.04 3.65 3.79 2v4bB1 SER 382 H -0.02 0.06 -0.31 -0.55 8.46 7.64 2v4bB1 SER 382 HA -0.04 0.20 0.68 -0.75 4.49 4.58 2v4bB1 SER 382 HB2 -0.02 -0.01 0.04 -0.04 3.95 3.92 2v4bB1 SER 382 HB3 -0.03 0.01 0.05 -0.04 3.93 3.92 2v4bB1 ARG 383 H -0.01 0.49 -0.20 -0.55 8.46 8.18 2v4bB1 ARG 383 HA -0.01 0.17 0.89 -0.75 4.34 4.64 2v4bB1 ARG 383 HB2 -0.00 0.06 0.02 -0.04 1.90 1.93 2v4bB1 ARG 383 HB3 -0.01 -0.07 0.09 -0.04 1.80 1.78 2v4bB1 ARG 383 HG2 -0.01 0.08 -0.13 -0.04 1.67 1.57 2v4bB1 ARG 383 HG3 -0.01 -0.08 -0.36 -0.04 1.67 1.18 2v4bB1 ARG 383 HD2 -0.00 -0.03 -0.06 -0.04 3.22 3.09 2v4bB1 ARG 383 HD3 -0.00 0.05 -0.04 -0.04 3.22 3.18 2v4bB1 SER 384 H -0.01 0.30 0.01 -0.55 8.46 8.21 2v4bB1 SER 384 HA -0.01 -0.01 0.43 -0.75 4.49 4.14 2v4bB1 SER 384 HB2 -0.01 0.11 0.04 -0.04 3.95 4.05 2v4bB1 SER 384 HB3 0.02 -0.05 0.18 -0.04 3.93 4.03 2v4bB1 CYS 385 H 0.02 0.46 0.26 -0.55 8.50 8.70 2v4bB1 CYS 385 HA 0.11 0.33 0.98 -0.75 4.58 5.25 2v4bB1 CYS 385 HB2 0.06 -0.04 -0.13 -0.04 2.97 2.82 2v4bB1 CYS 385 HB3 0.19 -0.05 -0.08 -0.04 2.97 2.99 2v4bB1 SER 386 H 0.20 0.48 0.37 -0.55 8.46 8.96 2v4bB1 SER 386 HA 0.06 0.16 0.75 -0.75 4.49 4.71 2v4bB1 SER 386 HB2 0.03 0.01 0.09 -0.04 3.95 4.04 2v4bB1 SER 386 HB3 0.05 0.06 -0.07 -0.04 3.93 3.93 2v4bB1 VAL 387 H -0.01 0.65 0.38 -0.55 8.24 8.71 2v4bB1 VAL 387 HA -0.27 0.23 1.06 -0.75 4.13 4.40 2v4bB1 VAL 387 HB -0.15 -0.00 -0.05 -0.04 2.12 1.88 2v4bB1 VAL 387 HG13 -0.05 -0.01 -0.26 -0.04 0.97 0.61 2v4bB1 VAL 387 HG23 -0.02 0.00 -0.01 -0.04 0.95 0.88 2v4bB1 ILE 388 H -0.34 0.89 0.41 -0.55 8.25 8.66 2v4bB1 ILE 388 HA -0.09 0.18 1.08 -0.75 4.18 4.60 2v4bB1 ILE 388 HB -0.60 -0.05 0.09 -0.04 1.89 1.29 2v4bB1 ILE 388 HG12 -0.45 -0.00 -0.26 -0.04 1.49 0.74 2v4bB1 ILE 388 HG13 -0.35 -0.01 -0.12 -0.04 1.21 0.69 2v4bB1 ILE 388 HG23 0.07 0.01 -0.14 -0.04 0.93 0.83 2v4bB1 ILE 388 HD13 -0.04 0.03 -0.26 -0.04 0.88 0.57 2v4bB1 GLU 389 H -0.03 0.69 0.30 -0.55 8.60 9.01 2v4bB1 GLU 389 HA -0.03 0.12 0.84 -0.75 4.29 4.47 2v4bB1 GLU 389 HB2 -0.03 -0.09 0.04 -0.04 2.09 1.98 2v4bB1 GLU 389 HB3 -0.02 0.03 0.25 -0.04 1.99 2.21 2v4bB1 GLU 389 HG2 -0.03 -0.07 -0.40 -0.04 2.34 1.80 2v4bB1 GLU 389 HG3 -0.04 0.18 -0.17 -0.04 2.34 2.27 2v4bB1 ASP 390 H 0.00 0.95 0.39 -0.55 8.40 9.20 2v4bB1 ASP 390 HA 0.06 0.02 0.59 -0.75 4.63 4.55 2v4bB1 ASP 390 HB2 0.13 -0.03 -0.01 -0.04 2.71 2.75 2v4bB1 ASP 390 HB3 -0.03 -0.01 0.07 -0.04 2.70 2.69 2v4bB1 ASP 391 H -0.01 0.20 0.22 -0.55 8.40 8.26 2v4bB1 ASP 391 HA -0.10 0.30 0.87 -0.75 4.63 4.94 2v4bB1 ASP 391 HB2 -0.07 0.03 0.19 -0.04 2.71 2.82 2v4bB1 ASP 391 HB3 -0.04 0.05 -0.04 -0.04 2.70 2.62 2v4bB1 GLY 392 H 0.03 0.08 -0.18 -0.55 8.43 7.82 2v4bB1 GLY 392 HA2 0.18 0.07 0.20 -0.51 4.01 3.95 2v4bB1 GLY 392 HA3 0.07 0.24 0.83 -0.51 4.01 4.64 2v4bB1 LEU 393 H 0.13 0.24 0.12 -0.55 8.37 8.31 2v4bB1 LEU 393 HA -0.17 0.10 0.33 -0.75 4.35 3.85 2v4bB1 LEU 393 HB2 0.10 0.02 0.05 -0.04 1.64 1.77 2v4bB1 LEU 393 HB3 0.02 0.03 0.05 -0.04 1.64 1.71 2v4bB1 LEU 393 HG 0.25 -0.02 0.04 -0.04 1.64 1.87 2v4bB1 LEU 393 HD13 0.24 0.01 -0.07 -0.04 0.93 1.06 2v4bB1 LEU 393 HD23 -0.27 0.01 -0.06 -0.04 0.89 0.53 2v4bB1 GLN 394 H -0.04 0.13 -0.38 -0.55 8.47 7.63 2v4bB1 GLN 394 HA 0.17 0.10 0.56 -0.75 4.36 4.44 2v4bB1 GLN 394 HB2 -0.84 0.04 0.06 -0.04 2.15 1.38 2v4bB1 GLN 394 HB3 -0.61 0.04 0.04 -0.04 2.02 1.45 2v4bB1 GLN 394 HG2 -0.15 -0.04 -0.26 -0.04 2.40 1.92 2v4bB1 GLN 394 HG3 -0.41 0.07 -0.08 -0.04 2.39 1.92 2v4bB1 GLN 394 HE21 0.12 -0.03 0.04 -0.04 6.97 7.06 2v4bB1 GLN 394 HE22 0.34 0.02 0.01 -0.04 7.69 8.02 2v4bB1 ALA 395 H -0.04 0.59 -0.31 -0.55 8.40 8.09 2v4bB1 ALA 395 HA 0.00 0.06 0.54 -0.75 4.34 4.19 2v4bB1 ALA 395 HB3 0.03 -0.01 0.10 -0.04 1.41 1.50 2v4bB1 ALA 396 H -0.12 0.44 -0.35 -0.55 8.40 7.83 2v4bB1 ALA 396 HA -0.09 0.07 0.54 -0.75 4.34 4.11 2v4bB1 ALA 396 HB3 -0.40 0.01 0.15 -0.04 1.41 1.13 2v4bB1 PHE 397 H -0.05 0.29 -0.17 -0.55 8.34 7.85 2v4bB1 PHE 397 HA -0.04 0.08 0.48 -0.75 4.62 4.38 2v4bB1 PHE 397 HB2 -0.15 0.14 0.13 -0.04 3.15 3.22 2v4bB1 PHE 397 HB3 -0.11 0.03 0.04 -0.04 3.06 2.99 2v4bB1 PHE 397 HD2 -0.15 0.02 0.07 -0.04 7.28 7.19 2v4bB1 PHE 397 HE2 -0.07 -0.01 -0.05 -0.04 7.38 7.22 2v4bB1 PHE 397 HZ -0.05 -0.05 -0.02 -0.04 7.32 7.17 2v4bB1 THR 398 H 0.06 0.23 -0.19 -0.55 8.28 7.83 2v4bB1 THR 398 HA 0.05 0.05 0.35 -0.75 4.39 4.09 2v4bB1 THR 398 HB 0.04 0.12 0.11 -0.04 4.32 4.55 2v4bB1 THR 398 HG23 0.03 0.03 -0.14 -0.04 1.22 1.10 2v4bB1 THR 399 H 0.06 0.51 -0.30 -0.55 8.28 8.00 2v4bB1 THR 399 HA 0.06 -0.01 0.34 -0.75 4.39 4.03 2v4bB1 THR 399 HB 0.07 0.15 0.13 -0.04 4.32 4.63 2v4bB1 THR 399 HG23 0.17 -0.01 -0.16 -0.04 1.22 1.18 2v4bB1 ALA 400 H 0.08 0.50 -0.15 -0.55 8.40 8.28 2v4bB1 ALA 400 HA 0.39 0.03 0.35 -0.75 4.34 4.35 2v4bB1 ALA 400 HB3 0.20 0.02 0.06 -0.04 1.41 1.64 2v4bB1 HIS 401 H 0.23 0.54 -0.23 -0.55 8.41 8.40 2v4bB1 HIS 401 HA 0.10 0.02 0.42 -0.75 4.63 4.41 2v4bB1 HIS 401 HB2 0.03 0.10 0.09 -0.04 3.26 3.45 2v4bB1 HIS 401 HB3 0.07 0.05 0.16 -0.04 3.20 3.44 2v4bB1 HIS 401 HD2 0.14 -0.05 -0.24 -0.04 6.97 6.78 2v4bB1 HIS 401 HE1 0.23 0.03 -0.27 -0.04 7.75 7.70 2v4bB1 GLU 402 H 0.23 0.65 -0.08 -0.55 8.60 8.85 2v4bB1 GLU 402 HA 0.21 -0.02 0.35 -0.75 4.29 4.08 2v4bB1 GLU 402 HB2 0.11 0.13 0.05 -0.04 2.09 2.35 2v4bB1 GLU 402 HB3 0.12 -0.04 -0.10 -0.04 1.99 1.93 2v4bB1 GLU 402 HG2 0.19 0.24 0.01 -0.04 2.34 2.73 2v4bB1 GLU 402 HG3 0.09 -0.04 -0.06 -0.04 2.34 2.29 2v4bB1 LEU 403 H 0.17 0.61 -0.20 -0.55 8.37 8.40 2v4bB1 LEU 403 HA 0.09 -0.01 0.46 -0.75 4.35 4.14 2v4bB1 LEU 403 HB2 0.22 0.12 0.04 -0.04 1.64 1.98 2v4bB1 LEU 403 HB3 0.11 -0.01 -0.09 -0.04 1.64 1.60 2v4bB1 LEU 403 HG 0.09 0.04 -0.07 -0.04 1.64 1.65 2v4bB1 LEU 403 HD13 -0.05 -0.01 -0.17 -0.04 0.93 0.66 2v4bB1 LEU 403 HD23 0.03 -0.01 -0.12 -0.04 0.89 0.74 2v4bB1 GLY 404 H 0.22 0.35 -0.54 -0.55 8.43 7.92 2v4bB1 GLY 404 HA2 0.22 0.03 0.43 -0.51 4.01 4.18 2v4bB1 GLY 404 HA3 0.10 0.08 0.26 -0.51 4.01 3.94 2v4bB1 HIS 405 H -0.16 0.36 -0.11 -0.55 8.41 7.96 2v4bB1 HIS 405 HA -0.09 0.18 0.50 -0.75 4.63 4.47 2v4bB1 HIS 405 HB2 -0.03 0.20 0.13 -0.04 3.26 3.52 2v4bB1 HIS 405 HB3 -0.07 -0.04 -0.19 -0.04 3.20 2.86 2v4bB1 HIS 405 HD2 0.03 -0.07 -0.09 -0.04 6.97 6.80 2v4bB1 HIS 405 HE1 -0.63 -0.17 -0.11 -0.04 7.75 6.79 2v4bB1 VAL 406 H 0.08 0.54 -0.07 -0.55 8.24 8.23 2v4bB1 VAL 406 HA -0.06 0.03 0.47 -0.75 4.13 3.81 2v4bB1 VAL 406 HB -0.06 0.17 0.14 -0.04 2.12 2.33 2v4bB1 VAL 406 HG13 -0.21 -0.02 -0.13 -0.04 0.97 0.57 2v4bB1 VAL 406 HG23 0.01 0.05 0.00 -0.04 0.95 0.98 2v4bB1 PHE 407 H 0.11 0.53 -0.40 -0.55 8.34 8.04 2v4bB1 PHE 407 HA -0.10 0.02 0.63 -0.75 4.62 4.41 2v4bB1 PHE 407 HB2 -0.02 0.14 0.14 -0.04 3.15 3.37 2v4bB1 PHE 407 HB3 -0.05 -0.04 0.18 -0.04 3.06 3.10 2v4bB1 PHE 407 HD2 0.14 0.09 -0.05 -0.04 7.28 7.42 2v4bB1 PHE 407 HE2 -0.07 -0.02 -0.12 -0.04 7.38 7.13 2v4bB1 PHE 407 HZ -0.02 -0.01 -0.15 -0.04 7.32 7.10 2v4bB1 ASN 408 H -0.23 0.50 -0.43 -0.55 8.53 7.82 2v4bB1 ASN 408 HA -0.27 -0.06 0.27 -0.75 4.76 3.94 2v4bB1 ASN 408 HB2 -1.74 -0.07 -0.36 -0.04 2.88 0.67 2v4bB1 ASN 408 HB3 -0.49 0.16 0.07 -0.04 2.79 2.50 2v4bB1 ASN 408 HD21 -0.04 -0.07 0.01 -0.04 7.03 6.89 2v4bB1 ASN 408 HD22 -0.07 0.06 0.04 -0.04 7.74 7.73 2v4bB1 MET 409 H -0.05 0.61 -0.15 -0.55 8.47 8.33 2v4bB1 MET 409 HA -0.03 0.10 0.64 -0.75 4.52 4.48 2v4bB1 MET 409 HB2 -0.06 -0.11 -0.23 -0.04 2.15 1.72 2v4bB1 MET 409 HB3 0.00 -0.06 -0.04 -0.04 2.03 1.89 2v4bB1 MET 409 HG2 -0.06 0.03 -0.01 -0.04 2.63 2.55 2v4bB1 MET 409 HG3 -0.03 0.17 -0.09 -0.04 2.56 2.58 2v4bB1 MET 409 HE3 -0.69 0.03 -0.04 -0.04 2.10 1.37 2v4bB1 PRO 410 HA 0.02 0.12 0.63 -0.51 4.44 4.69 2v4bB1 PRO 410 HB2 0.04 -0.04 0.05 -0.04 2.28 2.29 2v4bB1 PRO 410 HB3 0.01 0.03 0.04 -0.04 2.02 2.06 2v4bB1 PRO 410 HG2 0.05 -0.01 -0.18 -0.04 2.03 1.85 2v4bB1 PRO 410 HG3 0.04 0.02 -0.03 -0.04 2.03 2.01 2v4bB1 PRO 410 HD2 0.03 0.02 0.07 -0.04 3.68 3.76 2v4bB1 PRO 410 HD3 0.01 0.36 0.19 -0.04 3.65 4.17 2v4bB1 HIS 411 H 0.01 0.04 0.11 -0.55 8.41 8.03 2v4bB1 HIS 411 HA 0.08 0.43 0.65 -0.75 4.63 5.03 2v4bB1 HIS 411 HB2 0.09 -0.09 0.12 -0.04 3.26 3.34 2v4bB1 HIS 411 HB3 0.09 -0.16 0.05 -0.04 3.20 3.13 2v4bB1 HIS 411 HD2 0.22 0.20 -0.19 -0.04 6.97 7.15 2v4bB1 HIS 411 HE1 0.15 -0.02 0.01 -0.04 7.75 7.84 2v4bB1 ASP 412 H 0.16 0.54 0.03 -0.55 8.40 8.57 2v4bB1 ASP 412 HA 0.08 0.06 0.23 -0.75 4.63 4.25 2v4bB1 ASP 412 HB2 0.09 -0.01 -0.10 -0.04 2.71 2.64 2v4bB1 ASP 412 HB3 0.08 0.06 -0.10 -0.04 2.70 2.70 2v4bB1 ASP 413 H 0.11 -0.04 -0.46 -0.55 8.40 7.46 2v4bB1 ASP 413 HA 0.05 0.28 0.80 -0.75 4.63 5.01 2v4bB1 ASP 413 HB2 0.03 0.04 0.13 -0.04 2.71 2.86 2v4bB1 ASP 413 HB3 0.03 0.00 -0.00 -0.04 2.70 2.69 2v4bB1 ALA 414 H 0.11 0.50 -0.21 -0.55 8.40 8.25 2v4bB1 ALA 414 HA 0.07 0.10 0.69 -0.75 4.34 4.45 2v4bB1 ALA 414 HB3 0.07 -0.01 0.11 -0.04 1.41 1.55 2v4bB1 LYS 415 H 0.03 0.13 0.14 -0.55 8.42 8.17 2v4bB1 LYS 415 HA 0.02 0.13 0.32 -0.75 4.32 4.04 2v4bB1 LYS 415 HB2 0.02 -0.06 0.15 -0.04 1.87 1.94 2v4bB1 LYS 415 HB3 0.01 0.06 -0.00 -0.04 1.79 1.82 2v4bB1 LYS 415 HG2 0.02 0.03 0.08 -0.04 1.46 1.54 2v4bB1 LYS 415 HG3 0.02 0.00 0.08 -0.04 1.46 1.52 2v4bB1 LYS 415 HD2 0.01 0.00 0.02 -0.04 1.69 1.69 2v4bB1 LYS 415 HD3 0.01 0.01 0.02 -0.04 1.68 1.69 2v4bB1 LYS 415 HE2 0.01 0.00 0.01 -0.04 2.99 2.98 2v4bB1 LYS 415 HE3 0.01 0.03 0.01 -0.04 2.99 3.00 2v4bB1 GLN 416 H 0.03 0.07 -0.05 -0.55 8.47 7.97 2v4bB1 GLN 416 HA 0.02 0.06 0.43 -0.75 4.36 4.11 2v4bB1 GLN 416 HB2 0.04 0.06 -0.11 -0.04 2.15 2.10 2v4bB1 GLN 416 HB3 0.04 0.07 0.04 -0.04 2.02 2.12 2v4bB1 GLN 416 HG2 0.02 0.00 0.07 -0.04 2.40 2.45 2v4bB1 GLN 416 HG3 0.03 -0.15 0.01 -0.04 2.39 2.24 2v4bB1 GLN 416 HE21 0.00 0.07 -0.00 -0.04 6.97 7.00 2v4bB1 GLN 416 HE22 0.01 -0.07 0.03 -0.04 7.69 7.62 2v4bB1 CYS 417 H 0.03 0.21 -0.56 -0.55 8.50 7.64 2v4bB1 CYS 417 HA 0.02 0.05 0.40 -0.75 4.58 4.29 2v4bB1 CYS 417 HB2 0.05 0.22 -0.10 -0.04 2.97 3.10 2v4bB1 CYS 417 HB3 0.04 -0.03 0.03 -0.04 2.97 2.97 2v4bB1 ALA 418 H 0.02 0.49 -0.23 -0.55 8.40 8.13 2v4bB1 ALA 418 HA 0.01 0.06 0.29 -0.75 4.34 3.95 2v4bB1 ALA 418 HB3 0.01 -0.01 0.09 -0.04 1.41 1.45 2v4bB1 SER 419 H -0.01 0.15 -0.13 -0.55 8.46 7.93 2v4bB1 SER 419 HA -0.01 0.12 0.51 -0.75 4.49 4.35 2v4bB1 SER 419 HB2 -0.03 0.01 0.07 -0.04 3.95 3.97 2v4bB1 SER 419 HB3 -0.03 0.01 -0.03 -0.04 3.93 3.83 2v4bB1 LEU 420 H -0.02 0.11 -0.28 -0.55 8.37 7.63 2v4bB1 LEU 420 HA -0.04 0.08 0.41 -0.75 4.35 4.04 2v4bB1 LEU 420 HB2 -0.02 0.02 0.07 -0.04 1.64 1.67 2v4bB1 LEU 420 HB3 -0.03 -0.09 -0.14 -0.04 1.64 1.35 2v4bB1 LEU 420 HG -0.11 -0.04 -0.03 -0.04 1.64 1.42 2v4bB1 LEU 420 HD13 -0.10 0.01 -0.02 -0.04 0.93 0.78 2v4bB1 LEU 420 HD23 -0.19 0.01 -0.04 -0.04 0.89 0.63 2v4bB1 ASN 421 H -0.00 0.49 -0.18 -0.55 8.53 8.29 2v4bB1 ASN 421 HA -0.00 0.09 0.56 -0.75 4.76 4.66 2v4bB1 ASN 421 HB2 0.02 0.20 0.09 -0.04 2.88 3.16 2v4bB1 ASN 421 HB3 0.03 -0.02 0.14 -0.04 2.79 2.91 2v4bB1 ASN 421 HD21 0.03 -0.20 0.01 -0.04 7.03 6.84 2v4bB1 ASN 421 HD22 0.04 0.36 0.05 -0.04 7.74 8.16 2v4bB1 SER 427 HA -0.20 0.16 0.10 -0.75 4.49 3.80 2v4bB1 SER 427 HB2 -0.29 0.07 0.25 -0.04 3.95 3.94 2v4bB1 SER 427 HB3 -0.19 -0.02 0.13 -0.04 3.93 3.80 2v4bB1 HIS 428 H -0.09 0.12 0.15 -0.55 8.41 8.05 2v4bB1 HIS 428 HA -0.21 0.32 1.06 -0.75 4.63 5.04 2v4bB1 HIS 428 HB2 -0.05 -0.17 0.05 -0.04 3.26 3.05 2v4bB1 HIS 428 HB3 -0.12 -0.04 0.25 -0.04 3.20 3.25 2v4bB1 HIS 428 HD2 -0.03 -0.05 0.09 -0.04 6.97 6.94 2v4bB1 HIS 428 HE1 -0.05 0.02 -0.07 -0.04 7.75 7.60 2v4bB1 MET 429 H -0.29 0.71 0.33 -0.55 8.47 8.68 2v4bB1 MET 429 HA -0.19 0.07 0.20 -0.75 4.52 3.84 2v4bB1 MET 429 HB2 -1.12 -0.03 0.07 -0.04 2.15 1.03 2v4bB1 MET 429 HB3 -0.54 0.02 -0.10 -0.04 2.03 1.37 2v4bB1 MET 429 HG2 -0.90 0.03 -0.00 -0.04 2.63 1.72 2v4bB1 MET 429 HG3 -1.63 0.03 -0.09 -0.04 2.56 0.84 2v4bB1 MET 429 HE3 0.00 0.04 -0.04 -0.04 2.10 2.06 2v4bB1 MET 430 H 0.04 0.01 -0.17 -0.55 8.47 7.80 2v4bB1 MET 430 HA 0.14 0.26 0.57 -0.75 4.52 4.73 2v4bB1 MET 430 HB2 0.10 -0.13 0.06 -0.04 2.15 2.14 2v4bB1 MET 430 HB3 0.06 0.11 0.13 -0.04 2.03 2.29 2v4bB1 MET 430 HG2 0.24 -0.09 -0.05 -0.04 2.63 2.69 2v4bB1 MET 430 HG3 0.05 0.08 -0.10 -0.04 2.56 2.55 2v4bB1 MET 430 HE3 -0.84 0.03 -0.21 -0.04 2.10 1.04 2v4bB1 ALA 431 H 0.08 0.53 -0.47 -0.55 8.40 7.99 2v4bB1 ALA 431 HA 0.05 -0.14 0.54 -0.75 4.34 4.04 2v4bB1 ALA 431 HB3 -0.02 0.03 -0.01 -0.04 1.41 1.38 2v4bB1 SER 432 H -0.08 0.04 0.16 -0.55 8.46 8.03 2v4bB1 SER 432 HA -0.57 0.11 0.46 -0.75 4.49 3.75 2v4bB1 SER 432 HB2 -0.29 0.01 0.09 -0.04 3.95 3.71 2v4bB1 SER 432 HB3 -0.42 -0.07 0.11 -0.04 3.93 3.51 2v4bB1 MET 433 H -0.07 0.10 -0.37 -0.55 8.47 7.58 2v4bB1 MET 433 HA -0.07 0.12 0.56 -0.75 4.52 4.38 2v4bB1 MET 433 HB2 -0.05 -0.04 0.03 -0.04 2.15 2.05 2v4bB1 MET 433 HB3 -0.04 0.03 -0.05 -0.04 2.03 1.93 2v4bB1 MET 433 HG2 -0.06 -0.02 -0.35 -0.04 2.63 2.16 2v4bB1 MET 433 HG3 -0.04 -0.02 -0.06 -0.04 2.56 2.40 2v4bB1 MET 433 HE3 -0.02 -0.01 0.00 -0.04 2.10 2.04 2v4bB1 LEU 434 H -0.05 0.16 -0.07 -0.55 8.37 7.87 2v4bB1 LEU 434 HA -0.06 0.10 0.12 -0.75 4.35 3.76 2v4bB1 LEU 434 HB2 0.09 0.04 0.07 -0.04 1.64 1.80 2v4bB1 LEU 434 HB3 -0.01 0.05 0.02 -0.04 1.64 1.66 2v4bB1 LEU 434 HG -0.05 0.02 0.01 -0.04 1.64 1.57 2v4bB1 LEU 434 HD13 0.13 -0.01 0.02 -0.04 0.93 1.02 2v4bB1 LEU 434 HD23 -0.06 -0.00 -0.02 -0.04 0.89 0.77 2v4bB1 ASN 436 HA -0.08 -0.07 0.27 -0.75 4.76 4.13 2v4bB1 ASN 436 HB2 -0.10 0.05 0.04 -0.04 2.88 2.84 2v4bB1 ASN 436 HB3 -0.10 -0.06 0.16 -0.04 2.79 2.74 2v4bB1 ASN 436 HD21 -0.07 -0.05 -0.04 -0.04 7.03 6.84 2v4bB1 ASN 436 HD22 -0.07 -0.01 -0.04 -0.04 7.74 7.58 2v4bB1 LEU 437 H -0.18 0.08 -0.05 -0.55 8.37 7.67 2v4bB1 LEU 437 HA -0.27 0.12 0.23 -0.75 4.35 3.68 2v4bB1 LEU 437 HB2 -0.26 -0.01 -0.00 -0.04 1.64 1.33 2v4bB1 LEU 437 HB3 -0.28 -0.09 -0.06 -0.04 1.64 1.16 2v4bB1 LEU 437 HG -0.20 -0.01 -0.17 -0.04 1.64 1.22 2v4bB1 LEU 437 HD13 -0.09 -0.03 -0.10 -0.04 0.93 0.67 2v4bB1 LEU 437 HD23 -0.29 0.06 -0.06 -0.04 0.89 0.55 2v4bB1 ASP 438 H -0.37 0.98 0.40 -0.55 8.40 8.86 2v4bB1 ASP 438 HA -0.44 0.02 0.73 -0.75 4.63 4.18 2v4bB1 ASP 438 HB2 -0.30 0.08 0.16 -0.04 2.71 2.62 2v4bB1 ASP 438 HB3 -0.29 0.18 0.13 -0.04 2.70 2.68 2v4bB1 HIS 439 H -0.38 0.14 0.17 -0.55 8.41 7.80 2v4bB1 HIS 439 HA -0.11 0.15 0.41 -0.75 4.63 4.32 2v4bB1 HIS 439 HB2 -0.02 -0.01 0.01 -0.04 3.26 3.20 2v4bB1 HIS 439 HB3 -0.02 -0.01 0.06 -0.04 3.20 3.19 2v4bB1 HIS 439 HD2 -0.06 -0.05 -0.10 -0.04 6.97 6.72 2v4bB1 HIS 439 HE1 -0.06 0.03 -0.00 -0.04 7.75 7.67 2v4bB1 SER 440 H 0.01 0.01 0.00 -0.55 8.46 7.94 2v4bB1 SER 440 HA 0.11 0.07 0.57 -0.75 4.49 4.49 2v4bB1 SER 440 HB2 0.04 -0.02 0.10 -0.04 3.95 4.03 2v4bB1 SER 440 HB3 0.00 -0.02 0.01 -0.04 3.93 3.88 2v4bB1 GLN 441 H -0.08 0.10 -0.61 -0.55 8.47 7.33 2v4bB1 GLN 441 HA -0.36 0.08 0.28 -0.75 4.36 3.60 2v4bB1 GLN 441 HB2 0.06 0.07 0.05 -0.04 2.15 2.28 2v4bB1 GLN 441 HB3 0.12 0.13 0.10 -0.04 2.02 2.34 2v4bB1 GLN 441 HG2 0.07 -0.08 -0.23 -0.04 2.40 2.12 2v4bB1 GLN 441 HG3 0.15 0.00 0.02 -0.04 2.39 2.52 2v4bB1 GLN 441 HE21 0.07 -0.01 -0.00 -0.04 6.97 6.99 2v4bB1 GLN 441 HE22 0.16 -0.03 -0.03 -0.04 7.69 7.75 2v4bB1 PRO 442 HA -0.28 0.19 0.61 -0.51 4.44 4.45 2v4bB1 PRO 442 HB2 -1.00 -0.04 -0.00 -0.04 2.28 1.19 2v4bB1 PRO 442 HB3 -0.39 0.03 0.10 -0.04 2.02 1.71 2v4bB1 PRO 442 HG2 -0.49 0.03 0.09 -0.04 2.03 1.62 2v4bB1 PRO 442 HG3 -0.35 0.06 0.10 -0.04 2.03 1.80 2v4bB1 PRO 442 HD2 -1.41 0.04 0.12 -0.04 3.68 2.39 2v4bB1 PRO 442 HD3 -0.65 0.21 0.04 -0.04 3.65 3.21 2v4bB1 TRP 443 H -0.08 0.14 -0.22 -0.55 7.97 7.26 2v4bB1 TRP 443 HA -0.10 -0.08 0.71 -0.75 4.62 4.39 2v4bB1 TRP 443 HB2 -0.10 0.11 -0.28 -0.04 3.23 2.92 2v4bB1 TRP 443 HB3 -0.13 0.01 -0.09 -0.04 3.23 2.98 2v4bB1 TRP 443 HD1 -0.09 -0.08 -0.09 -0.04 7.22 6.92 2v4bB1 TRP 443 HE1 -0.23 0.59 0.00 -0.04 10.20 10.52 2v4bB1 TRP 443 HE3 -0.14 -0.10 -0.03 -0.04 7.59 7.27 2v4bB1 TRP 443 HZ2 -0.96 0.00 -0.22 -0.04 7.44 6.22 2v4bB1 TRP 443 HZ3 -0.16 -0.02 -0.09 -0.04 7.13 6.82 2v4bB1 TRP 443 HH2 -0.35 0.13 -0.14 -0.04 7.19 6.79 2v4bB1 SER 444 H -0.05 -0.04 0.17 -0.55 8.46 8.00 2v4bB1 SER 444 HA -0.77 0.24 0.49 -0.75 4.49 3.70 2v4bB1 SER 444 HB2 -0.27 0.09 0.14 -0.04 3.95 3.87 2v4bB1 SER 444 HB3 -0.35 0.02 0.12 -0.04 3.93 3.68 2v4bB1 PRO 445 HA -0.00 0.14 0.49 -0.51 4.44 4.56 2v4bB1 PRO 445 HB2 -0.02 0.07 -0.06 -0.04 2.28 2.24 2v4bB1 PRO 445 HB3 -0.01 0.07 0.11 -0.04 2.02 2.15 2v4bB1 PRO 445 HG2 -0.02 0.08 0.17 -0.04 2.03 2.22 2v4bB1 PRO 445 HG3 -0.02 0.07 0.13 -0.04 2.03 2.16 2v4bB1 PRO 445 HD2 -0.14 0.02 0.24 -0.04 3.68 3.76 2v4bB1 PRO 445 HD3 -0.20 0.20 0.22 -0.04 3.65 3.84 2v4bB1 CYS 446 H -0.01 0.11 -0.25 -0.55 8.50 7.79 2v4bB1 CYS 446 HA 0.06 0.09 0.30 -0.75 4.58 4.28 2v4bB1 CYS 446 HB2 0.02 0.07 0.04 -0.04 2.97 3.06 2v4bB1 CYS 446 HB3 0.04 -0.05 -0.04 -0.04 2.97 2.88 2v4bB1 SER 447 H 0.05 0.01 -0.24 -0.55 8.46 7.73 2v4bB1 SER 447 HA 0.04 0.06 0.34 -0.75 4.49 4.18 2v4bB1 SER 447 HB2 0.20 0.06 0.07 -0.04 3.95 4.24 2v4bB1 SER 447 HB3 0.18 0.08 -0.03 -0.04 3.93 4.12 2v4bB1 ALA 448 H 0.03 0.48 -0.23 -0.55 8.40 8.14 2v4bB1 ALA 448 HA -0.13 0.12 0.47 -0.75 4.34 4.05 2v4bB1 ALA 448 HB3 0.00 0.07 0.02 -0.04 1.41 1.45 2v4bB1 TYR 449 H 0.13 0.54 -0.10 -0.55 8.29 8.31 2v4bB1 TYR 449 HA -0.02 0.04 0.46 -0.75 4.56 4.29 2v4bB1 TYR 449 HB2 -0.01 -0.01 0.09 -0.04 3.06 3.09 2v4bB1 TYR 449 HB3 -0.01 0.09 0.15 -0.04 2.98 3.17 2v4bB1 TYR 449 HD2 0.00 0.03 -0.08 -0.04 7.15 7.07 2v4bB1 TYR 449 HE2 0.02 -0.01 -0.04 -0.04 6.85 6.77 2v4bB1 MET 450 H 0.07 0.50 -0.16 -0.55 8.47 8.34 2v4bB1 MET 450 HA -0.18 -0.03 0.30 -0.75 4.52 3.85 2v4bB1 MET 450 HB2 0.00 0.03 0.11 -0.04 2.15 2.25 2v4bB1 MET 450 HB3 -0.01 0.15 -0.00 -0.04 2.03 2.12 2v4bB1 MET 450 HG2 0.22 0.15 0.06 -0.04 2.63 3.02 2v4bB1 MET 450 HG3 0.08 -0.09 -0.02 -0.04 2.56 2.49 2v4bB1 MET 450 HE3 0.04 0.01 0.03 -0.04 2.10 2.14 2v4bB1 ILE 451 H -0.10 0.54 -0.08 -0.55 8.25 8.07 2v4bB1 ILE 451 HA 0.04 0.18 0.54 -0.75 4.18 4.19 2v4bB1 ILE 451 HB -0.20 -0.00 0.10 -0.04 1.89 1.74 2v4bB1 ILE 451 HG12 -0.17 -0.06 -0.13 -0.04 1.49 1.09 2v4bB1 ILE 451 HG13 -0.07 0.02 0.08 -0.04 1.21 1.21 2v4bB1 ILE 451 HG23 -0.28 0.04 0.07 -0.04 0.93 0.72 2v4bB1 ILE 451 HD13 -0.79 -0.01 -0.06 -0.04 0.88 -0.02 2v4bB1 THR 452 H -0.13 0.53 -0.17 -0.55 8.28 7.96 2v4bB1 THR 452 HA -0.09 0.01 0.29 -0.75 4.39 3.84 2v4bB1 THR 452 HB -0.14 0.02 0.17 -0.04 4.32 4.33 2v4bB1 THR 452 HG23 -0.07 -0.03 -0.05 -0.04 1.22 1.03 2v4bB1 SER 453 H -0.32 0.70 -0.15 -0.55 8.46 8.15 2v4bB1 SER 453 HA -0.15 -0.02 0.46 -0.75 4.49 4.02 2v4bB1 SER 453 HB2 -0.90 0.01 0.10 -0.04 3.95 3.12 2v4bB1 SER 453 HB3 -0.38 0.12 0.14 -0.04 3.93 3.78 2v4bB1 PHE 454 H 0.10 0.60 -0.14 -0.55 8.34 8.35 2v4bB1 PHE 454 HA 0.10 -0.05 0.38 -0.75 4.62 4.31 2v4bB1 PHE 454 HB2 0.00 0.18 0.18 -0.04 3.15 3.47 2v4bB1 PHE 454 HB3 0.04 0.18 0.20 -0.04 3.06 3.43 2v4bB1 PHE 454 HD2 0.10 0.02 -0.04 -0.04 7.28 7.31 2v4bB1 PHE 454 HE2 -0.19 -0.01 -0.05 -0.04 7.38 7.09 2v4bB1 PHE 454 HZ -0.08 -0.01 -0.24 -0.04 7.32 6.95 2v4bB1 LEU 455 H 0.09 0.62 -0.19 -0.55 8.37 8.35 2v4bB1 LEU 455 HA -0.12 -0.18 0.39 -0.75 4.35 3.68 2v4bB1 LEU 455 HB2 -0.02 0.15 0.02 -0.04 1.64 1.74 2v4bB1 LEU 455 HB3 -0.02 -0.02 -0.04 -0.04 1.64 1.51 2v4bB1 LEU 455 HG 0.19 0.18 -0.00 -0.04 1.64 1.97 2v4bB1 LEU 455 HD13 -0.05 0.00 -0.11 -0.04 0.93 0.73 2v4bB1 LEU 455 HD23 0.21 -0.04 -0.14 -0.04 0.89 0.88 2v4bB1 ASP 456 H -0.05 0.54 -0.13 -0.55 8.40 8.22 2v4bB1 ASP 456 HA -0.06 0.03 0.60 -0.75 4.63 4.45 2v4bB1 ASP 456 HB2 -0.05 0.14 0.26 -0.04 2.71 3.02 2v4bB1 ASP 456 HB3 -0.04 -0.10 0.01 -0.04 2.70 2.53 2v4bB1 ASN 457 H -0.06 0.62 -0.13 -0.55 8.53 8.41 2v4bB1 ASN 457 HA -0.11 0.03 0.39 -0.75 4.76 4.31 2v4bB1 ASN 457 HB2 0.04 0.14 0.14 -0.04 2.88 3.15 2v4bB1 ASN 457 HB3 -0.11 -0.08 0.15 -0.04 2.79 2.70 2v4bB1 ASN 457 HD21 0.01 -0.12 -0.00 -0.04 7.03 6.88 2v4bB1 ASN 457 HD22 -0.01 0.62 0.15 -0.04 7.74 8.46 2v4bB1 GLY 458 H -0.21 0.25 -0.79 -0.55 8.43 7.14 2v4bB1 GLY 458 HA2 -0.16 0.07 0.23 -0.51 4.01 3.63 2v4bB1 GLY 458 HA3 -0.24 0.09 0.42 -0.51 4.01 3.77 2v4bB1 HIS 459 H -0.42 0.42 -0.04 -0.55 8.41 7.83 2v4bB1 HIS 459 HA -0.25 0.10 0.32 -0.75 4.63 4.05 2v4bB1 HIS 459 HB2 -1.66 0.12 -0.07 -0.04 3.26 1.61 2v4bB1 HIS 459 HB3 -0.90 -0.07 0.06 -0.04 3.20 2.25 2v4bB1 HIS 459 HD2 -0.24 0.10 0.06 -0.04 6.97 6.83 2v4bB1 HIS 459 HE1 -0.02 -0.05 -0.02 -0.04 7.75 7.61 2v4bB1 GLY 460 H -0.15 0.15 -0.45 -0.55 8.43 7.43 2v4bB1 GLY 460 HA2 0.01 0.15 0.71 -0.51 4.01 4.37 2v4bB1 GLY 460 HA3 0.03 0.07 0.26 -0.51 4.01 3.87 2v4bB1 GLU 461 H -0.06 0.35 -0.16 -0.55 8.60 8.19 2v4bB1 GLU 461 HA -0.02 0.09 0.40 -0.75 4.29 4.01 2v4bB1 GLU 461 HB2 -0.04 0.01 0.13 -0.04 2.09 2.15 2v4bB1 GLU 461 HB3 -0.02 -0.03 -0.02 -0.04 1.99 1.88 2v4bB1 GLU 461 HG2 -0.05 -0.04 0.09 -0.04 2.34 2.29 2v4bB1 GLU 461 HG3 -0.08 0.23 0.17 -0.04 2.34 2.62 2v4bB1 CYS 462 H 0.01 0.13 -0.21 -0.55 8.50 7.88 2v4bB1 CYS 462 HA 0.02 0.06 0.44 -0.75 4.58 4.35 2v4bB1 CYS 462 HB2 0.05 0.03 0.13 -0.04 2.97 3.14 2v4bB1 CYS 462 HB3 0.02 -0.01 0.11 -0.04 2.97 3.04 2v4bB1 LEU 463 H 0.06 0.32 -0.61 -0.55 8.37 7.60 2v4bB1 LEU 463 HA 0.13 0.33 0.76 -0.75 4.35 4.82 2v4bB1 LEU 463 HB2 0.10 0.17 0.02 -0.04 1.64 1.88 2v4bB1 LEU 463 HB3 0.13 -0.13 0.02 -0.04 1.64 1.62 2v4bB1 LEU 463 HG 0.08 -0.13 -0.12 -0.04 1.64 1.42 2v4bB1 LEU 463 HD13 0.26 -0.01 -0.10 -0.04 0.93 1.03 2v4bB1 LEU 463 HD23 0.08 0.01 -0.18 -0.04 0.89 0.77 2v4bB1 MET 464 H 0.07 0.23 -0.28 -0.55 8.47 7.94 2v4bB1 MET 464 HA 0.14 0.21 0.47 -0.75 4.52 4.59 2v4bB1 MET 464 HB2 0.04 0.07 0.14 -0.04 2.15 2.36 2v4bB1 MET 464 HB3 0.06 -0.08 0.06 -0.04 2.03 2.03 2v4bB1 MET 464 HG2 0.03 0.05 0.04 -0.04 2.63 2.71 2v4bB1 MET 464 HG3 0.02 -0.08 0.04 -0.04 2.56 2.49 2v4bB1 MET 464 HE3 0.06 -0.01 0.02 -0.04 2.10 2.12 2v4bB1 ASP 465 H 0.08 0.11 -0.18 -0.55 8.40 7.85 2v4bB1 ASP 465 HA 0.01 0.02 0.62 -0.75 4.63 4.52 2v4bB1 ASP 465 HB2 -0.02 0.01 0.04 -0.04 2.71 2.70 2v4bB1 ASP 465 HB3 0.00 -0.10 0.03 -0.04 2.70 2.59 2v4bB1 LYS 466 H -0.12 0.01 0.12 -0.55 8.42 7.87 2v4bB1 LYS 466 HA -0.81 0.15 0.49 -0.75 4.32 3.39 2v4bB1 LYS 466 HB2 -0.20 -0.10 0.11 -0.04 1.87 1.64 2v4bB1 LYS 466 HB3 -0.25 0.13 -0.05 -0.04 1.79 1.59 2v4bB1 LYS 466 HG2 -1.08 0.05 0.01 -0.04 1.46 0.40 2v4bB1 LYS 466 HG3 -0.38 -0.01 -0.00 -0.04 1.46 1.03 2v4bB1 LYS 466 HD2 -0.14 -0.05 0.01 -0.04 1.69 1.47 2v4bB1 LYS 466 HD3 -0.18 0.03 0.01 -0.04 1.68 1.49 2v4bB1 LYS 466 HE2 -0.05 -0.06 -0.01 -0.04 2.99 2.84 2v4bB1 LYS 466 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.92 2v4bB1 PRO 467 HA -0.02 0.16 0.59 -0.51 4.44 4.66 2v4bB1 PRO 467 HB2 -0.00 0.01 -0.17 -0.04 2.28 2.08 2v4bB1 PRO 467 HB3 0.03 0.04 -0.03 -0.04 2.02 2.01 2v4bB1 PRO 467 HG2 -0.06 -0.04 0.02 -0.04 2.03 1.91 2v4bB1 PRO 467 HG3 0.03 0.02 -0.04 -0.04 2.03 2.00 2v4bB1 PRO 467 HD2 -0.52 0.02 0.17 -0.04 3.68 3.31 2v4bB1 PRO 467 HD3 -0.23 0.20 0.07 -0.04 3.65 3.65 2v4bB1 GLN 468 H -0.01 0.29 0.12 -0.55 8.47 8.34 2v4bB1 GLN 468 HA -0.03 0.05 0.79 -0.75 4.36 4.42 2v4bB1 GLN 468 HB2 -0.00 -0.01 0.21 -0.04 2.15 2.30 2v4bB1 GLN 468 HB3 -0.01 -0.07 0.06 -0.04 2.02 1.95 2v4bB1 GLN 468 HG2 -0.02 -0.07 -0.02 -0.04 2.40 2.24 2v4bB1 GLN 468 HG3 -0.03 0.09 -0.19 -0.04 2.39 2.22 2v4bB1 GLN 468 HE21 -0.01 0.28 0.08 -0.04 6.97 7.27 2v4bB1 GLN 468 HE22 -0.01 -0.14 0.02 -0.04 7.69 7.52 2v4bB1 ASN 469 H -0.01 0.10 0.05 -0.55 8.53 8.12 2v4bB1 ASN 469 HA 0.00 0.02 0.31 -0.75 4.76 4.34 2v4bB1 ASN 469 HB2 0.01 -0.00 0.12 -0.04 2.88 2.96 2v4bB1 ASN 469 HB3 0.00 -0.06 0.07 -0.04 2.79 2.76 2v4bB1 ASN 469 HD21 0.01 -0.11 -0.01 -0.04 7.03 6.88 2v4bB1 ASN 469 HD22 0.01 0.05 0.27 -0.04 7.74 8.03 2v4bB1 PRO 470 HA 0.02 0.17 0.55 -0.51 4.44 4.67 2v4bB1 PRO 470 HB2 0.04 0.05 -0.09 -0.04 2.28 2.23 2v4bB1 PRO 470 HB3 0.03 0.00 -0.09 -0.04 2.02 1.93 2v4bB1 PRO 470 HG2 0.03 -0.03 -0.11 -0.04 2.03 1.87 2v4bB1 PRO 470 HG3 0.02 0.05 -0.09 -0.04 2.03 1.98 2v4bB1 PRO 470 HD2 0.00 -0.01 0.04 -0.04 3.68 3.68 2v4bB1 PRO 470 HD3 -0.01 0.12 -0.38 -0.04 3.65 3.34 2v4bB1 ILE 471 H 0.00 0.56 0.24 -0.55 8.25 8.50 2v4bB1 ILE 471 HA 0.01 -0.01 0.50 -0.75 4.18 3.92 2v4bB1 ILE 471 HB -0.03 -0.03 0.06 -0.04 1.89 1.84 2v4bB1 ILE 471 HG12 -0.00 -0.03 -0.04 -0.04 1.49 1.37 2v4bB1 ILE 471 HG13 -0.00 0.11 -0.06 -0.04 1.21 1.21 2v4bB1 ILE 471 HG23 -0.02 0.00 -0.16 -0.04 0.93 0.72 2v4bB1 ILE 471 HD13 -0.03 -0.03 -0.20 -0.04 0.88 0.58 2v4bB1 GLN 472 H 0.01 0.07 0.15 -0.55 8.47 8.15 2v4bB1 GLN 472 HA 0.03 0.04 0.24 -0.75 4.36 3.91 2v4bB1 GLN 472 HB2 0.02 0.00 0.12 -0.04 2.15 2.26 2v4bB1 GLN 472 HB3 0.02 -0.06 -0.00 -0.04 2.02 1.93 2v4bB1 GLN 472 HG2 0.03 0.18 -0.04 -0.04 2.40 2.53 2v4bB1 GLN 472 HG3 0.03 0.01 0.03 -0.04 2.39 2.41 2v4bB1 GLN 472 HE21 0.02 -0.05 -0.01 -0.04 6.97 6.89 2v4bB1 GLN 472 HE22 0.03 0.03 -0.01 -0.04 7.69 7.70 2v4bB1 LEU 473 H 0.04 0.11 0.15 -0.55 8.37 8.13 2v4bB1 LEU 473 HA 0.01 0.15 0.80 -0.75 4.35 4.55 2v4bB1 LEU 473 HB2 0.05 -0.02 0.05 -0.04 1.64 1.68 2v4bB1 LEU 473 HB3 0.05 0.06 0.06 -0.04 1.64 1.77 2v4bB1 LEU 473 HG 0.10 0.00 0.05 -0.04 1.64 1.75 2v4bB1 LEU 473 HD13 0.18 0.01 -0.04 -0.04 0.93 1.03 2v4bB1 LEU 473 HD23 0.14 0.00 -0.06 -0.04 0.89 0.94 2v4bB1 PRO 474 HA 0.02 -0.05 0.45 -0.51 4.44 4.35 2v4bB1 PRO 474 HB2 -0.04 0.13 -0.00 -0.04 2.28 2.32 2v4bB1 PRO 474 HB3 -0.02 -0.05 0.04 -0.04 2.02 1.95 2v4bB1 PRO 474 HG2 -0.20 0.03 -0.15 -0.04 2.03 1.66 2v4bB1 PRO 474 HG3 -0.31 0.00 -0.00 -0.04 2.03 1.68 2v4bB1 PRO 474 HD2 -0.05 0.21 0.12 -0.04 3.68 3.92 2v4bB1 PRO 474 HD3 -0.08 0.18 0.13 -0.04 3.65 3.84 2v4bB1 GLY 475 H 0.04 0.06 0.17 -0.55 8.43 8.16 2v4bB1 GLY 475 HA2 0.04 0.16 0.48 -0.51 4.01 4.18 2v4bB1 GLY 475 HA3 0.04 -0.03 0.32 -0.51 4.01 3.83 2v4bB1 ASP 476 H 0.05 -0.04 -0.16 -0.55 8.40 7.71 2v4bB1 ASP 476 HA 0.10 0.10 0.46 -0.75 4.63 4.54 2v4bB1 ASP 476 HB2 0.08 -0.01 -0.01 -0.04 2.71 2.72 2v4bB1 ASP 476 HB3 0.13 -0.00 0.05 -0.04 2.70 2.83 2v4bB1 LEU 477 H 0.12 0.06 0.10 -0.55 8.37 8.11 2v4bB1 LEU 477 HA -0.02 0.20 0.50 -0.75 4.35 4.28 2v4bB1 LEU 477 HB2 -0.10 -0.09 0.03 -0.04 1.64 1.44 2v4bB1 LEU 477 HB3 -0.15 0.18 -0.16 -0.04 1.64 1.47 2v4bB1 LEU 477 HG -0.06 0.02 0.02 -0.04 1.64 1.57 2v4bB1 LEU 477 HD13 -0.78 -0.02 -0.09 -0.04 0.93 -0.00 2v4bB1 LEU 477 HD23 -0.10 0.02 -0.01 -0.04 0.89 0.76 2v4bB1 PRO 478 HA 0.06 0.09 0.28 -0.51 4.44 4.36 2v4bB1 PRO 478 HB2 0.10 -0.04 -0.01 -0.04 2.28 2.28 2v4bB1 PRO 478 HB3 0.01 0.10 0.10 -0.04 2.02 2.18 2v4bB1 PRO 478 HG2 0.03 -0.05 0.16 -0.04 2.03 2.13 2v4bB1 PRO 478 HG3 -0.02 0.05 0.12 -0.04 2.03 2.14 2v4bB1 PRO 478 HD2 -0.05 0.10 0.22 -0.04 3.68 3.90 2v4bB1 PRO 478 HD3 -0.03 0.20 0.20 -0.04 3.65 3.98 2v4bB1 GLY 479 H 0.05 0.72 -0.15 -0.55 8.43 8.51 2v4bB1 GLY 479 HA2 0.18 0.19 0.33 -0.51 4.01 4.20 2v4bB1 GLY 479 HA3 0.13 -0.06 -0.21 -0.51 4.01 3.36 2v4bB1 THR 480 H 0.11 0.41 -0.53 -0.55 8.28 7.71 2v4bB1 THR 480 HA 0.18 0.12 0.32 -0.75 4.39 4.26 2v4bB1 THR 480 HB 0.15 -0.01 0.02 -0.04 4.32 4.44 2v4bB1 THR 480 HG23 0.37 -0.01 0.02 -0.04 1.22 1.56 2v4bB1 SER 481 H -0.03 0.26 -0.18 -0.55 8.46 7.96 2v4bB1 SER 481 HA -0.09 0.14 0.68 -0.75 4.49 4.47 2v4bB1 SER 481 HB2 -0.55 -0.04 0.02 -0.04 3.95 3.34 2v4bB1 SER 481 HB3 -0.14 -0.02 0.02 -0.04 3.93 3.75 2v4bB1 TYR 482 H 0.09 0.25 -0.49 -0.55 8.29 7.58 2v4bB1 TYR 482 HA 0.11 0.09 0.90 -0.75 4.56 4.91 2v4bB1 TYR 482 HB2 0.21 0.06 0.08 -0.04 3.06 3.37 2v4bB1 TYR 482 HB3 0.26 -0.08 -0.08 -0.04 2.98 3.04 2v4bB1 TYR 482 HD2 0.22 0.04 -0.04 -0.04 7.15 7.34 2v4bB1 TYR 482 HE2 0.20 0.00 -0.06 -0.04 6.85 6.95 2v4bB1 ASP 483 H 0.12 0.11 0.08 -0.55 8.40 8.16 2v4bB1 ASP 483 HA 0.07 0.22 0.53 -0.75 4.63 4.69 2v4bB1 ASP 483 HB2 0.00 -0.05 0.22 -0.04 2.71 2.84 2v4bB1 ASP 483 HB3 0.05 0.15 0.12 -0.04 2.70 2.99 2v4bB1 ALA 484 H -0.18 0.25 0.18 -0.55 8.40 8.11 2v4bB1 ALA 484 HA -0.43 0.07 0.36 -0.75 4.34 3.59 2v4bB1 ALA 484 HB3 -1.13 0.04 0.12 -0.04 1.41 0.39 2v4bB1 ASN 485 H -0.12 0.10 -0.13 -0.55 8.53 7.84 2v4bB1 ASN 485 HA -0.04 -0.02 0.44 -0.75 4.76 4.39 2v4bB1 ASN 485 HB2 -0.04 -0.04 0.10 -0.04 2.88 2.86 2v4bB1 ASN 485 HB3 -0.04 0.16 0.03 -0.04 2.79 2.91 2v4bB1 ASN 485 HD21 0.03 0.07 0.05 -0.04 7.03 7.14 2v4bB1 ASN 485 HD22 0.00 0.01 0.06 -0.04 7.74 7.77 2v4bB1 ARG 486 H -0.09 0.03 -0.20 -0.55 8.46 7.65 2v4bB1 ARG 486 HA -0.32 0.10 0.37 -0.75 4.34 3.73 2v4bB1 ARG 486 HB2 0.00 0.07 -0.01 -0.04 1.90 1.93 2v4bB1 ARG 486 HB3 -0.33 0.03 -0.04 -0.04 1.80 1.43 2v4bB1 ARG 486 HG2 -0.00 -0.11 0.08 -0.04 1.67 1.60 2v4bB1 ARG 486 HG3 0.17 0.06 0.12 -0.04 1.67 1.97 2v4bB1 ARG 486 HD2 -0.13 0.01 0.02 -0.04 3.22 3.08 2v4bB1 ARG 486 HD3 0.01 0.02 0.03 -0.04 3.22 3.23 2v4bB1 GLN 487 H -0.13 0.60 -0.23 -0.55 8.47 8.17 2v4bB1 GLN 487 HA 0.02 -0.04 0.49 -0.75 4.36 4.07 2v4bB1 GLN 487 HB2 -0.12 0.11 0.06 -0.04 2.15 2.17 2v4bB1 GLN 487 HB3 0.03 -0.06 -0.01 -0.04 2.02 1.93 2v4bB1 GLN 487 HG2 0.19 -0.10 -0.02 -0.04 2.40 2.43 2v4bB1 GLN 487 HG3 0.09 0.18 -0.13 -0.04 2.39 2.48 2v4bB1 GLN 487 HE21 0.09 -0.11 -0.02 -0.04 6.97 6.89 2v4bB1 GLN 487 HE22 0.08 0.39 -0.16 -0.04 7.69 7.96 2v4bB1 CYS 488 H -0.10 0.56 -0.20 -0.55 8.50 8.21 2v4bB1 CYS 488 HA 0.12 -0.01 0.49 -0.75 4.58 4.43 2v4bB1 CYS 488 HB2 0.00 0.10 -0.12 -0.04 2.97 2.91 2v4bB1 CYS 488 HB3 0.11 -0.00 -0.29 -0.04 2.97 2.74 2v4bB1 GLN 489 H -0.16 0.47 -0.23 -0.55 8.47 8.00 2v4bB1 GLN 489 HA 0.02 0.31 0.24 -0.75 4.36 4.18 2v4bB1 GLN 489 HB2 -0.37 0.08 0.11 -0.04 2.15 1.92 2v4bB1 GLN 489 HB3 -0.13 -0.12 -0.13 -0.04 2.02 1.59 2v4bB1 GLN 489 HG2 -0.06 0.15 -0.06 -0.04 2.40 2.39 2v4bB1 GLN 489 HG3 -0.11 0.15 -0.03 -0.04 2.39 2.36 2v4bB1 GLN 489 HE21 -0.09 -0.13 0.03 -0.04 6.97 6.75 2v4bB1 GLN 489 HE22 -0.08 0.56 0.18 -0.04 7.69 8.30 2v4bB1 PHE 490 H -0.31 0.43 -0.19 -0.55 8.34 7.72 2v4bB1 PHE 490 HA 0.09 0.05 0.36 -0.75 4.62 4.37 2v4bB1 PHE 490 HB2 0.02 0.02 0.08 -0.04 3.15 3.22 2v4bB1 PHE 490 HB3 0.02 -0.12 -0.01 -0.04 3.06 2.91 2v4bB1 PHE 490 HD2 0.08 -0.05 -0.06 -0.04 7.28 7.20 2v4bB1 PHE 490 HE2 -0.26 -0.00 -0.12 -0.04 7.38 6.95 2v4bB1 PHE 490 HZ -0.70 0.00 -0.09 -0.04 7.32 6.49 2v4bB1 THR 491 H 0.01 0.27 -0.38 -0.55 8.28 7.63 2v4bB1 THR 491 HA -0.20 0.17 0.43 -0.75 4.39 4.04 2v4bB1 THR 491 HB -0.49 0.03 0.09 -0.04 4.32 3.91 2v4bB1 THR 491 HG23 -0.89 -0.00 -0.02 -0.04 1.22 0.26 2v4bB1 PHE 492 H 0.06 0.59 0.02 -0.55 8.34 8.45 2v4bB1 PHE 492 HA 0.02 0.15 0.83 -0.75 4.62 4.86 2v4bB1 PHE 492 HB2 0.01 0.13 0.06 -0.04 3.15 3.30 2v4bB1 PHE 492 HB3 0.01 -0.05 0.15 -0.04 3.06 3.13 2v4bB1 PHE 492 HD2 -0.00 0.03 -0.03 -0.04 7.28 7.23 2v4bB1 PHE 492 HE2 -0.05 -0.02 -0.10 -0.04 7.38 7.17 2v4bB1 PHE 492 HZ -0.13 -0.14 -0.28 -0.04 7.32 6.72 2v4bB1 GLY 493 H 0.13 0.27 -0.27 -0.55 8.43 8.02 2v4bB1 GLY 493 HA2 0.25 0.04 0.37 -0.51 4.01 4.15 2v4bB1 GLY 493 HA3 0.12 0.07 0.57 -0.51 4.01 4.27 2v4bB1 GLU 494 H 0.02 0.12 0.16 -0.55 8.60 8.36 2v4bB1 GLU 494 HA -0.07 0.09 0.20 -0.75 4.29 3.75 2v4bB1 GLU 494 HB2 -0.26 0.05 0.12 -0.04 2.09 1.96 2v4bB1 GLU 494 HB3 -0.11 -0.04 0.16 -0.04 1.99 1.96 2v4bB1 GLU 494 HG2 -0.09 0.02 0.04 -0.04 2.34 2.27 2v4bB1 GLU 494 HG3 -0.16 0.01 0.04 -0.04 2.34 2.19 2v4bB1 ASP 495 H 0.01 0.04 -0.25 -0.55 8.40 7.65 2v4bB1 ASP 495 HA -0.02 0.11 0.61 -0.75 4.63 4.58 2v4bB1 ASP 495 HB2 0.01 0.03 -0.03 -0.04 2.71 2.68 2v4bB1 ASP 495 HB3 -0.00 -0.00 0.04 -0.04 2.70 2.69 2v4bB1 SER 496 H 0.03 0.50 -0.23 -0.55 8.46 8.22 2v4bB1 SER 496 HA 0.02 0.01 0.40 -0.75 4.49 4.16 2v4bB1 SER 496 HB2 0.12 0.08 -0.09 -0.04 3.95 4.01 2v4bB1 SER 496 HB3 0.10 0.01 -0.34 -0.04 3.93 3.67 2v4bB1 LYS 497 H 0.01 0.11 0.21 -0.55 8.42 8.19 2v4bB1 LYS 497 HA 0.01 0.18 0.74 -0.75 4.32 4.49 2v4bB1 LYS 497 HB2 0.02 -0.11 0.18 -0.04 1.87 1.92 2v4bB1 LYS 497 HB3 -0.00 0.09 -0.03 -0.04 1.79 1.82 2v4bB1 LYS 497 HG2 -0.00 -0.06 0.05 -0.04 1.46 1.40 2v4bB1 LYS 497 HG3 -0.00 0.17 -0.07 -0.04 1.46 1.52 2v4bB1 LYS 497 HD2 -0.00 -0.04 0.01 -0.04 1.69 1.62 2v4bB1 LYS 497 HD3 -0.01 0.06 -0.02 -0.04 1.68 1.67 2v4bB1 LYS 497 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 2v4bB1 LYS 497 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 2v4bB1 HIS 498 H 0.09 0.03 0.12 -0.55 8.41 8.11 2v4bB1 HIS 498 HA -0.05 0.14 0.61 -0.75 4.63 4.57 2v4bB1 HIS 498 HB2 -0.14 -0.15 -0.16 -0.04 3.26 2.77 2v4bB1 HIS 498 HB3 -0.06 0.01 0.08 -0.04 3.20 3.18 2v4bB1 HIS 498 HD2 -0.15 0.17 0.16 -0.04 6.97 7.10 2v4bB1 HIS 498 HE1 0.33 0.04 -0.21 -0.04 7.75 7.87 2v4bB1 CYS 499 H -0.07 0.66 0.28 -0.55 8.50 8.82 2v4bB1 CYS 499 HA -0.13 0.21 0.59 -0.75 4.58 4.49 2v4bB1 CYS 499 HB2 -0.00 -0.01 -0.33 -0.04 2.97 2.59 2v4bB1 CYS 499 HB3 0.10 -0.01 -0.44 -0.04 2.97 2.58 2v4bB1 THR 505 HA -0.15 0.02 0.26 -0.75 4.39 3.75 2v4bB1 THR 505 HB -0.01 0.03 0.06 -0.04 4.32 4.36 2v4bB1 THR 505 HG23 0.14 0.01 0.16 -0.04 1.22 1.48 2v4bB1 CYS 506 H -1.74 0.15 0.04 -0.55 8.50 6.40 2v4bB1 CYS 506 HA -1.86 -0.08 0.24 -0.75 4.58 2.13 2v4bB1 CYS 506 HB2 -0.32 0.34 -0.53 -0.04 2.97 2.42 2v4bB1 CYS 506 HB3 -0.29 -0.18 -0.44 -0.04 2.97 2.03 2v4bB1 SER 507 H -0.19 0.18 -0.55 -0.55 8.46 7.35 2v4bB1 SER 507 HA -0.02 0.11 0.44 -0.75 4.49 4.26 2v4bB1 SER 507 HB2 0.03 -0.02 -0.00 -0.04 3.95 3.92 2v4bB1 SER 507 HB3 -0.03 0.15 0.14 -0.04 3.93 4.15 2v4bB1 THR 508 H 0.21 0.11 -0.18 -0.55 8.28 7.88 2v4bB1 THR 508 HA 0.16 0.30 0.45 -0.75 4.39 4.54 2v4bB1 THR 508 HB 0.30 -0.06 -0.07 -0.04 4.32 4.44 2v4bB1 THR 508 HG23 -0.26 -0.03 -0.25 -0.04 1.22 0.64 2v4bB1 LEU 509 H 0.18 0.70 0.13 -0.55 8.37 8.84 2v4bB1 LEU 509 HA 0.35 0.05 0.75 -0.75 4.35 4.74 2v4bB1 LEU 509 HB2 0.04 -0.02 -0.15 -0.04 1.64 1.47 2v4bB1 LEU 509 HB3 0.08 0.01 0.07 -0.04 1.64 1.76 2v4bB1 LEU 509 HG 0.01 0.04 -0.38 -0.04 1.64 1.28 2v4bB1 LEU 509 HD13 -0.71 -0.01 0.00 -0.04 0.93 0.17 2v4bB1 LEU 509 HD23 -0.04 -0.01 -0.17 -0.04 0.89 0.63 2v4bB1 TRP 510 H 0.48 0.17 0.23 -0.55 7.97 8.29 2v4bB1 TRP 510 HA 0.04 0.30 0.88 -0.75 4.62 5.10 2v4bB1 TRP 510 HB2 0.07 -0.06 0.12 -0.04 3.23 3.32 2v4bB1 TRP 510 HB3 -0.01 -0.01 -0.07 -0.04 3.23 3.10 2v4bB1 TRP 510 HD1 0.17 0.10 -0.10 -0.04 7.22 7.35 2v4bB1 TRP 510 HE1 0.09 0.02 -0.12 -0.04 10.20 10.14 2v4bB1 TRP 510 HE3 -0.05 -0.04 -0.29 -0.04 7.59 7.17 2v4bB1 TRP 510 HZ2 0.06 0.01 -0.09 -0.04 7.44 7.39 2v4bB1 TRP 510 HZ3 -0.05 0.13 -0.21 -0.04 7.13 6.96 2v4bB1 TRP 510 HH2 0.02 0.02 -0.06 -0.04 7.19 7.12 2v4bB1 CYS 511 H 0.12 0.60 0.40 -0.55 8.50 9.08 2v4bB1 CYS 511 HA 0.08 0.12 0.99 -0.75 4.58 5.02 2v4bB1 CYS 511 HB2 -0.22 0.02 0.02 -0.04 2.97 2.75 2v4bB1 CYS 511 HB3 0.08 0.11 -0.01 -0.04 2.97 3.11 2v4bB1 THR 512 H 0.00 0.62 0.25 -0.55 8.28 8.61 2v4bB1 THR 512 HA -0.03 0.14 0.60 -0.75 4.39 4.35 2v4bB1 THR 512 HB -0.03 0.10 0.13 -0.04 4.32 4.48 2v4bB1 THR 512 HG23 -0.02 0.02 -0.08 -0.04 1.22 1.09 2v4bB1 GLY 513 H -0.05 0.49 0.19 -0.55 8.43 8.52 2v4bB1 GLY 513 HA2 -0.06 0.18 0.40 -0.51 4.01 4.03 2v4bB1 GLY 513 HA3 -0.10 0.04 0.11 -0.51 4.01 3.55 2v4bB1 LEU 519 HA -0.03 -0.07 0.30 -0.75 4.35 3.80 2v4bB1 LEU 519 HB2 -0.04 -0.02 0.06 -0.04 1.64 1.60 2v4bB1 LEU 519 HB3 -0.05 -0.02 -0.06 -0.04 1.64 1.46 2v4bB1 LEU 519 HG -0.04 -0.00 -0.02 -0.04 1.64 1.54 2v4bB1 LEU 519 HD13 -0.06 -0.00 -0.08 -0.04 0.93 0.74 2v4bB1 LEU 519 HD23 -0.04 -0.01 -0.26 -0.04 0.89 0.53 2v4bB1 VAL 520 H -0.03 0.18 -1.17 -0.55 8.24 6.67 2v4bB1 VAL 520 HA -0.02 0.17 0.93 -0.75 4.13 4.45 2v4bB1 VAL 520 HB -0.02 0.01 0.32 -0.04 2.12 2.38 2v4bB1 VAL 520 HG13 -0.02 -0.01 -0.09 -0.04 0.97 0.81 2v4bB1 VAL 520 HG23 -0.02 0.01 -0.05 -0.04 0.95 0.86 2v4bB1 CYS 521 H 0.01 0.28 0.18 -0.55 8.50 8.41 2v4bB1 CYS 521 HA 0.01 0.29 0.88 -0.75 4.58 5.01 2v4bB1 CYS 521 HB2 -0.05 0.00 -0.07 -0.04 2.97 2.81 2v4bB1 CYS 521 HB3 0.22 -0.05 -0.08 -0.04 2.97 3.03 2v4bB1 GLN 522 H 0.06 0.56 0.37 -0.55 8.47 8.91 2v4bB1 GLN 522 HA 0.06 0.14 0.85 -0.75 4.36 4.66 2v4bB1 GLN 522 HB2 -0.32 -0.01 0.04 -0.04 2.15 1.82 2v4bB1 GLN 522 HB3 -0.17 0.02 -0.24 -0.04 2.02 1.59 2v4bB1 GLN 522 HG2 -0.45 0.14 -0.21 -0.04 2.40 1.84 2v4bB1 GLN 522 HG3 -1.42 -0.04 -0.21 -0.04 2.39 0.68 2v4bB1 GLN 522 HE21 -0.19 -0.02 -0.00 -0.04 6.97 6.72 2v4bB1 GLN 522 HE22 -0.58 0.27 -0.12 -0.04 7.69 7.22 2v4bB1 THR 523 H -0.33 0.32 0.21 -0.55 8.28 7.93 2v4bB1 THR 523 HA -0.19 0.17 0.85 -0.75 4.39 4.46 2v4bB1 THR 523 HB -1.65 0.03 -0.27 -0.04 4.32 2.39 2v4bB1 THR 523 HG23 -1.30 0.01 -0.11 -0.04 1.22 -0.22 2v4bB1 LYS 524 H -0.11 0.20 0.19 -0.55 8.42 8.15 2v4bB1 LYS 524 HA -0.39 0.22 0.86 -0.75 4.32 4.25 2v4bB1 LYS 524 HB2 -0.04 -0.03 0.12 -0.04 1.87 1.89 2v4bB1 LYS 524 HB3 -0.33 0.04 0.16 -0.04 1.79 1.62 2v4bB1 LYS 524 HG2 -0.06 0.04 0.05 -0.04 1.46 1.45 2v4bB1 LYS 524 HG3 -0.04 -0.03 -0.05 -0.04 1.46 1.30 2v4bB1 LYS 524 HD2 -0.16 0.08 0.04 -0.04 1.69 1.60 2v4bB1 LYS 524 HD3 0.15 -0.03 0.05 -0.04 1.68 1.81 2v4bB1 LYS 524 HE2 0.05 -0.02 0.05 -0.04 2.99 3.03 2v4bB1 LYS 524 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.97 2v4bB1 HIS 525 H -0.56 0.03 -0.08 -0.55 8.41 7.25 2v4bB1 HIS 525 HA -0.30 -0.01 0.26 -0.75 4.63 3.82 2v4bB1 HIS 525 HB2 -0.43 0.22 0.17 -0.04 3.26 3.18 2v4bB1 HIS 525 HB3 -0.23 0.01 0.16 -0.04 3.20 3.10 2v4bB1 HIS 525 HD2 -0.21 0.05 -0.15 -0.04 6.97 6.61 2v4bB1 HIS 525 HE1 -0.11 -0.02 -0.06 -0.04 7.75 7.51 2v4bB1 PHE 526 H -0.14 -0.05 -0.06 -0.55 8.34 7.54 2v4bB1 PHE 526 HA -0.02 0.31 0.95 -0.75 4.62 5.10 2v4bB1 PHE 526 HB2 -0.00 -0.11 0.01 -0.04 3.15 3.00 2v4bB1 PHE 526 HB3 -0.03 0.07 0.06 -0.04 3.06 3.11 2v4bB1 PHE 526 HD2 -0.07 0.01 0.00 -0.04 7.28 7.18 2v4bB1 PHE 526 HE2 -0.07 -0.01 -0.00 -0.04 7.38 7.26 2v4bB1 PHE 526 HZ -0.04 -0.02 -0.01 -0.04 7.32 7.21 2v4bB1 PRO 527 HA 0.24 0.02 0.01 -0.51 4.44 4.20 2v4bB1 PRO 527 HB2 0.08 0.06 0.07 -0.04 2.28 2.44 2v4bB1 PRO 527 HB3 0.07 0.14 0.17 -0.04 2.02 2.35 2v4bB1 PRO 527 HG2 0.04 -0.05 -0.05 -0.04 2.03 1.92 2v4bB1 PRO 527 HG3 0.04 0.05 0.04 -0.04 2.03 2.12 2v4bB1 PRO 527 HD2 0.13 0.00 0.19 -0.04 3.68 3.96 2v4bB1 PRO 527 HD3 0.11 0.25 0.20 -0.04 3.65 4.17 2v4bB1 TRP 528 H 0.46 0.42 -0.01 -0.55 7.97 8.29 2v4bB1 TRP 528 HA 0.06 -0.00 0.45 -0.75 4.62 4.38 2v4bB1 TRP 528 HB2 0.02 0.02 -0.00 -0.04 3.23 3.23 2v4bB1 TRP 528 HB3 0.02 -0.02 0.02 -0.04 3.23 3.22 2v4bB1 TRP 528 HD1 0.08 -0.04 -0.46 -0.04 7.22 6.76 2v4bB1 TRP 528 HE1 0.21 0.26 -0.13 -0.04 10.20 10.50 2v4bB1 TRP 528 HE3 0.01 0.02 -0.13 -0.04 7.59 7.46 2v4bB1 TRP 528 HZ2 0.35 0.05 -0.13 -0.04 7.44 7.67 2v4bB1 TRP 528 HZ3 0.01 0.19 0.00 -0.04 7.13 7.29 2v4bB1 TRP 528 HH2 0.18 0.05 -0.27 -0.04 7.19 7.11 2v4bB1 ALA 529 H 0.19 0.05 0.06 -0.55 8.40 8.16 2v4bB1 ALA 529 HA 0.13 0.08 0.31 -0.75 4.34 4.12 2v4bB1 ALA 529 HB3 0.13 0.00 0.01 -0.04 1.41 1.51 2v4bB1 ASP 530 H 0.03 0.13 0.15 -0.55 8.40 8.17 2v4bB1 ASP 530 HA -0.15 0.18 0.56 -0.75 4.63 4.47 2v4bB1 ASP 530 HB2 -0.10 -0.01 0.17 -0.04 2.71 2.73 2v4bB1 ASP 530 HB3 -0.28 0.08 0.09 -0.04 2.70 2.55 2v4bB1 GLY 531 H -0.40 0.81 0.30 -0.55 8.43 8.59 2v4bB1 GLY 531 HA2 -0.67 0.07 0.22 -0.51 4.01 3.12 2v4bB1 GLY 531 HA3 -0.12 -0.00 0.53 -0.51 4.01 3.91 2v4bB1 THR 532 H 0.09 0.37 -0.14 -0.55 8.28 8.04 2v4bB1 THR 532 HA 0.21 0.22 0.26 -0.75 4.39 4.33 2v4bB1 THR 532 HB 0.43 -0.03 0.04 -0.04 4.32 4.72 2v4bB1 THR 532 HG23 0.20 0.04 -0.05 -0.04 1.22 1.38 2v4bB1 SER 533 H 0.22 0.17 0.20 -0.55 8.46 8.50 2v4bB1 SER 533 HA 0.25 0.22 0.64 -0.75 4.49 4.85 2v4bB1 SER 533 HB2 0.15 0.08 0.20 -0.04 3.95 4.34 2v4bB1 SER 533 HB3 0.15 -0.11 0.19 -0.04 3.93 4.12 2v4bB1 CYS 534 H 0.20 0.53 0.18 -0.55 8.50 8.86 2v4bB1 CYS 534 HA 0.35 0.13 0.72 -0.75 4.58 5.02 2v4bB1 CYS 534 HB2 -0.08 0.06 0.08 -0.04 2.97 2.99 2v4bB1 CYS 534 HB3 0.01 -0.01 -0.17 -0.04 2.97 2.75 2v4bB1 GLY 535 H 0.13 0.19 0.08 -0.55 8.43 8.28 2v4bB1 GLY 535 HA2 0.08 0.03 0.29 -0.51 4.01 3.90 2v4bB1 GLY 535 HA3 0.06 0.20 0.47 -0.51 4.01 4.23 2v4bB1 GLU 536 H 0.04 0.16 0.10 -0.55 8.60 8.35 2v4bB1 GLU 536 HA 0.02 0.01 0.54 -0.75 4.29 4.11 2v4bB1 GLU 536 HB2 0.02 -0.00 0.17 -0.04 2.09 2.24 2v4bB1 GLU 536 HB3 0.01 0.06 0.00 -0.04 1.99 2.02 2v4bB1 GLU 536 HG2 0.02 -0.03 0.06 -0.04 2.34 2.35 2v4bB1 GLU 536 HG3 0.01 0.02 0.04 -0.04 2.34 2.37 2v4bB1 GLY 537 H -0.00 0.12 0.26 -0.55 8.43 8.26 2v4bB1 GLY 537 HA2 -0.07 0.07 0.34 -0.51 4.01 3.85 2v4bB1 GLY 537 HA3 -0.04 0.05 0.38 -0.51 4.01 3.90 2v4bB1 LYS 538 H 0.03 0.39 -0.22 -0.55 8.42 8.06 2v4bB1 LYS 538 HA 0.04 0.14 0.84 -0.75 4.32 4.59 2v4bB1 LYS 538 HB2 0.07 -0.13 -0.40 -0.04 1.87 1.37 2v4bB1 LYS 538 HB3 0.08 0.06 -0.24 -0.04 1.79 1.65 2v4bB1 LYS 538 HG2 0.03 0.02 -0.38 -0.04 1.46 1.08 2v4bB1 LYS 538 HG3 0.02 0.16 -0.74 -0.04 1.46 0.86 2v4bB1 LYS 538 HD2 0.02 -0.01 -0.18 -0.04 1.69 1.48 2v4bB1 LYS 538 HD3 0.03 -0.01 -0.25 -0.04 1.68 1.41 2v4bB1 LYS 538 HE2 0.02 0.02 -0.19 -0.04 2.99 2.79 2v4bB1 LYS 538 HE3 0.04 -0.01 -0.44 -0.04 2.99 2.53 2v4bB1 TRP 539 H 0.42 0.78 0.24 -0.55 7.97 8.87 2v4bB1 TRP 539 HA 0.06 0.19 0.61 -0.75 4.62 4.73 2v4bB1 TRP 539 HB2 0.06 -0.05 -0.42 -0.04 3.23 2.78 2v4bB1 TRP 539 HB3 0.05 0.01 -0.33 -0.04 3.23 2.92 2v4bB1 TRP 539 HD1 0.01 0.09 -0.21 -0.04 7.22 7.07 2v4bB1 TRP 539 HE1 0.01 0.05 -0.17 -0.04 10.20 10.05 2v4bB1 TRP 539 HE3 0.04 0.18 -0.04 -0.04 7.59 7.73 2v4bB1 TRP 539 HZ2 0.02 0.01 -0.04 -0.04 7.44 7.39 2v4bB1 TRP 539 HZ3 0.03 -0.04 -0.00 -0.04 7.13 7.08 2v4bB1 TRP 539 HH2 0.02 0.01 -0.02 -0.04 7.19 7.16 2v4bB1 CYS 540 H 0.13 0.30 0.05 -0.55 8.50 8.44 2v4bB1 CYS 540 HA -0.06 0.30 0.50 -0.75 4.58 4.56 2v4bB1 CYS 540 HB2 0.05 -0.01 0.06 -0.04 2.97 3.04 2v4bB1 CYS 540 HB3 -0.07 -0.02 -0.17 -0.04 2.97 2.67 2v4bB1 ILE 541 H -0.12 0.76 0.25 -0.55 8.25 8.58 2v4bB1 ILE 541 HA -0.27 0.02 0.74 -0.75 4.18 3.91 2v4bB1 ILE 541 HB -0.10 0.06 0.07 -0.04 1.89 1.88 2v4bB1 ILE 541 HG12 -0.51 -0.03 -0.69 -0.04 1.49 0.23 2v4bB1 ILE 541 HG13 -0.10 0.03 -0.14 -0.04 1.21 0.97 2v4bB1 ILE 541 HG23 -0.14 0.01 -0.09 -0.04 0.93 0.67 2v4bB1 ILE 541 HD13 -0.84 -0.00 0.00 -0.04 0.88 -0.01 2v4bB1 ASN 542 H -0.23 0.13 0.09 -0.55 8.53 7.98 2v4bB1 ASN 542 HA -0.48 0.06 0.32 -0.75 4.76 3.90 2v4bB1 ASN 542 HB2 -0.16 0.10 -0.04 -0.04 2.88 2.74 2v4bB1 ASN 542 HB3 -0.36 0.04 0.20 -0.04 2.79 2.63 2v4bB1 ASN 542 HD21 -0.02 0.06 -0.05 -0.04 7.03 6.98 2v4bB1 ASN 542 HD22 -0.03 0.01 -0.04 -0.04 7.74 7.64 2v4bB1 GLY 543 H -0.12 0.04 -0.26 -0.55 8.43 7.54 2v4bB1 GLY 543 HA2 -0.07 0.17 0.15 -0.51 4.01 3.75 2v4bB1 GLY 543 HA3 -0.05 0.12 0.33 -0.51 4.01 3.89 2v4bB1 LYS 544 H -0.11 0.26 -0.46 -0.55 8.42 7.56 2v4bB1 LYS 544 HA -0.10 0.22 0.91 -0.75 4.32 4.59 2v4bB1 LYS 544 HB2 -0.05 0.03 -0.03 -0.04 1.87 1.78 2v4bB1 LYS 544 HB3 -0.04 -0.01 -0.01 -0.04 1.79 1.68 2v4bB1 LYS 544 HG2 -0.05 0.07 -0.47 -0.04 1.46 0.98 2v4bB1 LYS 544 HG3 -0.05 0.18 -0.12 -0.04 1.46 1.43 2v4bB1 LYS 544 HD2 -0.02 -0.04 -0.03 -0.04 1.69 1.56 2v4bB1 LYS 544 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.57 2v4bB1 LYS 544 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 2v4bB1 LYS 544 HE3 -0.00 0.02 0.00 -0.04 2.99 2.97 2v4bB1 CYS 545 H -0.09 0.21 0.07 -0.55 8.50 8.14 2v4bB1 CYS 545 HA -0.04 0.08 0.43 -0.75 4.58 4.29 2v4bB1 CYS 545 HB2 -0.16 0.04 -0.07 -0.04 2.97 2.74 2v4bB1 CYS 545 HB3 -0.06 -0.01 0.10 -0.04 2.97 2.95 2v4bB1 VAL 546 H 0.13 0.60 0.30 -0.55 8.24 8.72 2v4bB1 VAL 546 HA 0.06 0.13 0.83 -0.75 4.13 4.40 2v4bB1 VAL 546 HB 0.10 -0.06 0.07 -0.04 2.12 2.19 2v4bB1 VAL 546 HG13 0.03 0.03 -0.36 -0.04 0.97 0.62 2v4bB1 VAL 546 HG23 0.23 0.04 -0.15 -0.04 0.95 1.03 2v4bB1 ASN 547 H 0.07 0.11 0.14 -0.55 8.53 8.30 2v4bB1 ASN 547 HA 0.02 0.24 0.54 -0.75 4.76 4.80 2v4bB1 ASN 547 HB2 0.02 -0.05 0.13 -0.04 2.88 2.94 2v4bB1 ASN 547 HB3 -0.02 0.02 -0.05 -0.04 2.79 2.70 2v4bB1 ASN 547 HD21 0.01 -0.00 -0.00 -0.04 7.03 6.99 2v4bB1 ASN 547 HD22 0.01 -0.03 0.01 -0.04 7.74 7.69 2v4bB1 LYS 548 H -0.15 0.62 0.07 -0.55 8.42 8.41 2v4bB1 LYS 548 HA -0.40 0.09 0.74 -0.75 4.32 3.99 2v4bB1 LYS 548 HB2 -1.71 -0.02 -0.12 -0.04 1.87 -0.01 2v4bB1 LYS 548 HB3 -0.54 -0.05 -0.10 -0.04 1.79 1.06 2v4bB1 LYS 548 HG2 -0.58 0.19 -0.22 -0.04 1.46 0.80 2v4bB1 LYS 548 HG3 -1.43 -0.05 -0.04 -0.04 1.46 -0.11 2v4bB1 LYS 548 HD2 -1.56 -0.05 -0.11 -0.04 1.69 -0.07 2v4bB1 LYS 548 HD3 -0.52 -0.08 -0.13 -0.04 1.68 0.91 2v4bB1 LYS 548 HE2 -0.30 -0.07 -0.09 -0.04 2.99 2.49 2v4bB1 LYS 548 HE3 -0.31 0.19 -0.24 -0.04 2.99 2.58 2v4bB1 LEU 549 H -0.13 0.16 -0.06 -0.55 8.37 7.79 2v4bB1 LEU 549 HA -0.09 0.10 0.45 -0.75 4.35 4.07 2v4bB1 LEU 549 HB2 -0.05 -0.01 0.08 -0.04 1.64 1.61 2v4bB1 LEU 549 HB3 -0.05 0.01 -0.05 -0.04 1.64 1.51 2v4bB1 LEU 549 HG -0.04 -0.01 -0.06 -0.04 1.64 1.49 2v4bB1 LEU 549 HD13 -0.01 0.00 -0.01 -0.04 0.93 0.87 2v4bB1 LEU 549 HD23 -0.03 0.00 0.02 -0.04 0.89 0.84 2v4bB1 VAL 550 H -0.17 0.00 -0.12 -0.55 8.24 7.40 2v4bB1 VAL 550 HA -0.08 0.08 0.49 -0.75 4.13 3.86 2v4bB1 VAL 550 HB -0.20 -0.04 0.04 -0.04 2.12 1.88 2v4bB1 VAL 550 HG13 -0.07 0.06 -0.11 -0.04 0.97 0.81 2v4bB1 VAL 550 HG23 -0.06 -0.02 0.02 -0.04 0.95 0.85 2v4bB1 PRO 551 HA -0.08 0.02 0.33 -0.51 4.44 4.20 2v4bB1 PRO 551 HB2 -0.04 0.02 -0.03 -0.04 2.28 2.19 2v4bB1 PRO 551 HB3 -0.04 -0.03 0.09 -0.04 2.02 2.00 2v4bB1 PRO 551 HG2 -0.03 0.01 0.08 -0.04 2.03 2.05 2v4bB1 PRO 551 HG3 -0.04 0.07 0.11 -0.04 2.03 2.13 2v4bB1 PRO 551 HD2 -0.05 0.06 0.19 -0.04 3.68 3.83 2v4bB1 PRO 551 HD3 -0.06 0.22 0.31 -0.04 3.65 4.08 2v4bB1 ARG 552 H -0.05 0.05 0.07 -0.55 8.46 7.98 2v4bB1 ARG 552 HA -0.03 0.19 0.38 -0.75 4.34 4.12 2v4bB1 ARG 552 HB2 -0.01 0.02 0.08 -0.04 1.90 1.94 2v4bB1 ARG 552 HB3 -0.09 0.14 -0.12 -0.04 1.80 1.69 2v4bB1 ARG 552 HG2 -0.06 -0.02 0.03 -0.04 1.67 1.57 2v4bB1 ARG 552 HG3 -0.01 -0.03 0.07 -0.04 1.67 1.66 2v4bB1 ARG 552 HD2 0.04 0.02 0.03 -0.04 3.22 3.27 2v4bB1 ARG 552 HD3 -0.07 0.05 -0.05 -0.04 3.22 3.11