============================================================================= 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 12 0.900 -12.639 -10.997 -40.080 -99.200 -91.000 PHE 19 1.000 -9.755 -30.456 -36.202 -99.200 -91.000 PHE 25 1.000 0.045 -22.628 -28.682 -99.200 -91.000 PHE 26 1.000 -0.334 -27.540 -29.007 -99.200 -91.000 PHE 32 1.000 8.059 -23.598 -20.716 -99.200 -91.000 TYR 38 0.840 17.446 -18.119 -13.434 -99.200 -91.000 TYR 49 0.840 2.761 -22.047 -11.512 -99.200 -91.000 HIS 57 0.900 17.027 -13.015 -23.985 -99.200 -91.000 TYR 74 0.840 14.619 -15.611 -9.550 -99.200 -91.000 TYR 79 0.840 14.084 -5.365 -18.217 -99.200 -91.000 TYR 83 0.840 3.988 -2.254 -34.625 -99.200 -91.000 TYR 90 0.840 3.728 -4.554 -23.526 -99.200 -91.000 PHE 104 1.000 4.244 -6.554 -8.592 -99.200 -91.000 TRP 105 1.040 4.191 -3.515 -3.790 -99.200 -91.000 TRP6 105 1.020 3.002 -2.084 -5.243 -99.200 -91.000 TRP 109 1.040 11.593 3.569 -6.127 -99.200 -91.000 TRP6 109 1.020 10.048 5.336 -5.822 -99.200 -91.000 HIS 112 0.900 12.304 5.371 -12.568 -99.200 -91.000 TYR 132 0.840 0.139 -6.907 -6.588 -99.200 -91.000 TRP 133 1.040 -4.775 -4.206 -4.033 -99.200 -91.000 TRP6 133 1.020 -4.642 -6.164 -5.335 -99.200 -91.000 TYR 140 0.840 4.781 -4.704 1.251 -99.200 -91.000 HIS 152 0.900 -14.945 -1.060 -7.531 -99.200 -91.000 TYR 156 0.840 -10.828 -0.877 -16.898 -99.200 -91.000 HIS 174 0.900 -3.465 -3.484 -9.407 -99.200 -91.000 TYR 175 0.840 -5.693 0.489 -16.350 -99.200 -91.000 TRP 176 1.040 -7.965 -7.858 -10.094 -99.200 -91.000 TRP6 176 1.020 -8.785 -7.774 -7.889 -99.200 -91.000 PHE 177 1.000 -10.090 -8.830 -18.443 -99.200 -91.000 TRP 180 1.040 -8.447 -15.778 -18.924 -99.200 -91.000 TRP6 180 1.020 -7.355 -14.546 -20.617 -99.200 -91.000 HIS 194 0.900 -13.234 -0.982 -22.124 -99.200 -91.000 HIS 209 0.900 11.881 7.371 -25.989 -99.200 -91.000 HIS 216 0.900 0.075 -9.612 -11.522 -99.200 -91.000 PHE 226 1.000 -2.667 -6.233 -21.649 -99.200 -91.000 TYR 265 0.840 -1.353 -19.134 -31.940 -99.200 -91.000 PHE 267 1.000 -10.232 -14.665 -25.196 -99.200 -91.000 HIS 269 0.900 -4.932 -16.618 -34.224 -99.200 -91.000 HIS 270 0.900 -12.315 -17.093 -31.332 -99.200 -91.000 TYR 275 0.840 -8.638 -2.704 -32.771 -99.200 -91.000 HIS 281 0.900 -18.304 -3.210 -40.393 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bv5A1 SER 256 HA -0.01 -0.01 0.18 -0.75 4.49 3.90 2bv5A1 SER 256 HB2 -0.00 -0.02 0.01 -0.04 3.95 3.90 2bv5A1 SER 256 HB3 0.00 -0.07 -0.03 -0.04 3.93 3.79 2bv5A1 PRO 257 HA 0.01 0.03 0.51 -0.51 4.44 4.48 2bv5A1 PRO 257 HB2 0.01 -0.04 -0.10 -0.04 2.28 2.10 2bv5A1 PRO 257 HB3 0.01 0.00 0.01 -0.04 2.02 2.00 2bv5A1 PRO 257 HG2 -0.02 0.07 0.04 -0.04 2.03 2.09 2bv5A1 PRO 257 HG3 -0.01 0.05 0.05 -0.04 2.03 2.08 2bv5A1 PRO 257 HD2 -0.01 0.08 0.14 -0.04 3.68 3.86 2bv5A1 PRO 257 HD3 -0.01 0.15 0.10 -0.04 3.65 3.86 2bv5A1 SER 258 H 0.02 0.27 0.16 -0.55 8.46 8.36 2bv5A1 SER 258 HA 0.03 -0.06 0.68 -0.75 4.49 4.38 2bv5A1 SER 258 HB2 0.01 0.22 -0.18 -0.04 3.95 3.95 2bv5A1 SER 258 HB3 0.01 0.06 0.02 -0.04 3.93 3.98 2bv5A1 ARG 259 H 0.04 0.02 -0.02 -0.55 8.46 7.95 2bv5A1 ARG 259 HA 0.03 0.00 0.56 -0.75 4.34 4.17 2bv5A1 ARG 259 HB2 0.05 0.00 -0.03 -0.04 1.90 1.89 2bv5A1 ARG 259 HB3 0.07 -0.17 0.12 -0.04 1.80 1.79 2bv5A1 ARG 259 HG2 0.06 -0.00 -0.03 -0.04 1.67 1.66 2bv5A1 ARG 259 HG3 0.05 -0.05 -0.15 -0.04 1.67 1.48 2bv5A1 ARG 259 HD2 0.03 0.00 -0.06 -0.04 3.22 3.15 2bv5A1 ARG 259 HD3 0.02 0.09 -0.12 -0.04 3.22 3.17 2bv5A1 VAL 260 H 0.01 0.24 0.00 -0.55 8.24 7.95 2bv5A1 VAL 260 HA 0.00 0.10 0.51 -0.75 4.13 3.99 2bv5A1 VAL 260 HB 0.00 0.01 0.10 -0.04 2.12 2.19 2bv5A1 VAL 260 HG13 -0.00 0.01 -0.24 -0.04 0.97 0.69 2bv5A1 VAL 260 HG23 0.01 0.00 -0.08 -0.04 0.95 0.84 2bv5A1 LEU 261 H -0.02 0.78 0.42 -0.55 8.37 9.01 2bv5A1 LEU 261 HA -0.02 0.08 0.89 -0.75 4.35 4.55 2bv5A1 LEU 261 HB2 -0.04 -0.03 0.21 -0.04 1.64 1.73 2bv5A1 LEU 261 HB3 -0.04 0.01 -0.05 -0.04 1.64 1.53 2bv5A1 LEU 261 HG 0.01 0.13 0.00 -0.04 1.64 1.74 2bv5A1 LEU 261 HD13 0.04 -0.02 -0.02 -0.04 0.93 0.88 2bv5A1 LEU 261 HD23 0.02 0.01 -0.20 -0.04 0.89 0.69 2bv5A1 GLN 262 H -0.03 0.13 0.13 -0.55 8.47 8.15 2bv5A1 GLN 262 HA -0.06 0.33 0.80 -0.75 4.36 4.67 2bv5A1 GLN 262 HB2 -0.04 -0.13 0.08 -0.04 2.15 2.02 2bv5A1 GLN 262 HB3 -0.05 0.01 0.19 -0.04 2.02 2.13 2bv5A1 GLN 262 HG2 -0.03 -0.01 -0.05 -0.04 2.40 2.28 2bv5A1 GLN 262 HG3 -0.02 0.01 0.04 -0.04 2.39 2.38 2bv5A1 GLN 262 HE21 -0.02 0.06 0.03 -0.04 6.97 7.00 2bv5A1 GLN 262 HE22 -0.02 -0.05 0.03 -0.04 7.69 7.61 2bv5A1 ALA 263 H -0.09 0.28 0.16 -0.55 8.40 8.21 2bv5A1 ALA 263 HA -0.28 0.10 0.25 -0.75 4.34 3.66 2bv5A1 ALA 263 HB3 -0.09 0.05 0.11 -0.04 1.41 1.43 2bv5A1 GLU 264 H -0.08 0.15 -0.01 -0.55 8.60 8.12 2bv5A1 GLU 264 HA 0.01 0.10 0.36 -0.75 4.29 4.02 2bv5A1 GLU 265 H -0.06 0.10 -0.22 -0.55 8.60 7.88 2bv5A1 GLU 265 HA -0.01 0.06 0.53 -0.75 4.29 4.12 2bv5A1 GLU 265 HB2 -0.01 0.00 0.10 -0.04 2.09 2.14 2bv5A1 GLU 265 HB3 -0.03 0.04 0.07 -0.04 1.99 2.03 2bv5A1 GLU 265 HG2 0.01 -0.04 -0.02 -0.04 2.34 2.25 2bv5A1 GLU 265 HG3 0.01 -0.01 0.07 -0.04 2.34 2.37 2bv5A1 LEU 266 H -0.16 0.53 -0.27 -0.55 8.37 7.93 2bv5A1 LEU 266 HA -0.01 -0.01 0.44 -0.75 4.35 4.02 2bv5A1 LEU 266 HB2 -0.11 0.01 -0.05 -0.04 1.64 1.44 2bv5A1 LEU 266 HB3 -0.31 0.19 0.11 -0.04 1.64 1.59 2bv5A1 LEU 266 HG -0.01 -0.00 -0.28 -0.04 1.64 1.31 2bv5A1 LEU 266 HD13 -0.04 -0.03 -0.00 -0.04 0.93 0.82 2bv5A1 LEU 266 HD23 -0.08 -0.00 -0.28 -0.04 0.89 0.49 2bv5A1 HIS 267 H -0.35 0.55 -0.04 -0.55 8.41 8.02 2bv5A1 HIS 267 HA 0.04 0.05 0.36 -0.75 4.63 4.33 2bv5A1 HIS 267 HB2 0.02 0.06 0.13 -0.04 3.26 3.43 2bv5A1 HIS 267 HB3 0.03 -0.01 0.03 -0.04 3.20 3.20 2bv5A1 HIS 267 HD2 0.00 -0.06 -0.09 -0.04 6.97 6.77 2bv5A1 HIS 267 HE1 -0.01 0.07 0.03 -0.04 7.75 7.79 2bv5A1 GLU 268 H 0.07 0.46 -0.17 -0.55 8.60 8.41 2bv5A1 GLU 268 HA 0.07 0.00 0.41 -0.75 4.29 4.02 2bv5A1 GLU 268 HB2 0.05 0.00 0.10 -0.04 2.09 2.20 2bv5A1 GLU 268 HB3 0.03 0.00 0.08 -0.04 1.99 2.06 2bv5A1 GLU 268 HG2 0.04 -0.04 -0.10 -0.04 2.34 2.20 2bv5A1 GLU 268 HG3 0.04 0.00 0.02 -0.04 2.34 2.36 2bv5A1 LYS 269 H 0.03 0.69 -0.13 -0.55 8.42 8.46 2bv5A1 LYS 269 HA 0.00 -0.02 0.40 -0.75 4.32 3.94 2bv5A1 LYS 269 HB2 0.03 0.05 0.13 -0.04 1.87 2.04 2bv5A1 LYS 269 HB3 0.07 0.09 0.17 -0.04 1.79 2.08 2bv5A1 LYS 269 HG2 0.08 -0.04 -0.04 -0.04 1.46 1.43 2bv5A1 LYS 269 HG3 -0.19 -0.01 -0.18 -0.04 1.46 1.05 2bv5A1 LYS 269 HD2 -0.05 -0.04 0.06 -0.04 1.69 1.62 2bv5A1 LYS 269 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 2bv5A1 LYS 269 HE2 -0.04 -0.01 -0.09 -0.04 2.99 2.81 2bv5A1 LYS 269 HE3 0.03 -0.01 -0.13 -0.04 2.99 2.84 2bv5A1 ALA 270 H 0.05 0.50 -0.33 -0.55 8.40 8.08 2bv5A1 ALA 270 HA -0.16 -0.01 0.27 -0.75 4.34 3.69 2bv5A1 ALA 270 HB3 0.08 0.03 -0.07 -0.04 1.41 1.41 2bv5A1 LEU 271 H 0.05 0.30 -0.54 -0.55 8.37 7.62 2bv5A1 LEU 271 HA 0.10 0.11 0.72 -0.75 4.35 4.54 2bv5A1 LEU 271 HB2 0.07 0.07 0.10 -0.04 1.64 1.84 2bv5A1 LEU 271 HB3 0.07 -0.06 0.18 -0.04 1.64 1.78 2bv5A1 LEU 271 HG 0.12 0.10 -0.05 -0.04 1.64 1.77 2bv5A1 LEU 271 HD13 0.06 -0.02 -0.01 -0.04 0.93 0.91 2bv5A1 LEU 271 HD23 0.15 0.00 -0.05 -0.04 0.89 0.95 2bv5A1 ASP 272 H -0.01 0.43 -0.32 -0.55 8.40 7.96 2bv5A1 ASP 272 HA 0.07 0.21 0.98 -0.75 4.63 5.14 2bv5A1 ASP 272 HB2 0.05 0.12 0.04 -0.04 2.71 2.88 2bv5A1 ASP 272 HB3 0.03 0.04 0.25 -0.04 2.70 2.97 2bv5A1 PRO 273 HA -0.07 0.08 0.34 -0.51 4.44 4.28 2bv5A1 PRO 273 HB2 -0.24 0.01 -0.01 -0.04 2.28 2.00 2bv5A1 PRO 273 HB3 -0.09 0.07 0.05 -0.04 2.02 2.02 2bv5A1 PRO 273 HG2 -0.23 -0.01 0.06 -0.04 2.03 1.82 2bv5A1 PRO 273 HG3 -0.07 0.09 0.04 -0.04 2.03 2.05 2bv5A1 PRO 273 HD2 0.08 0.13 0.23 -0.04 3.68 4.07 2bv5A1 PRO 273 HD3 0.02 0.28 -0.19 -0.04 3.65 3.71 2bv5A1 PHE 274 H 0.16 0.15 -0.24 -0.55 8.34 7.86 2bv5A1 PHE 274 HA 0.05 0.10 0.46 -0.75 4.62 4.48 2bv5A1 PHE 274 HB2 0.03 -0.02 0.09 -0.04 3.15 3.21 2bv5A1 PHE 274 HB3 0.03 0.06 -0.01 -0.04 3.06 3.10 2bv5A1 PHE 274 HD2 0.03 0.00 0.03 -0.04 7.28 7.30 2bv5A1 PHE 274 HE2 0.02 0.03 -0.00 -0.04 7.38 7.39 2bv5A1 PHE 274 HZ 0.02 0.03 -0.01 -0.04 7.32 7.32 2bv5A1 LEU 275 H 0.16 0.12 -0.10 -0.55 8.37 8.01 2bv5A1 LEU 275 HA 0.11 0.09 0.49 -0.75 4.35 4.28 2bv5A1 LEU 275 HB2 0.07 0.00 0.09 -0.04 1.64 1.76 2bv5A1 LEU 275 HB3 0.05 0.11 0.13 -0.04 1.64 1.89 2bv5A1 LEU 275 HG 0.05 0.00 -0.23 -0.04 1.64 1.43 2bv5A1 LEU 275 HD13 0.06 -0.01 0.03 -0.04 0.93 0.98 2bv5A1 LEU 275 HD23 0.04 0.01 -0.02 -0.04 0.89 0.88 2bv5A1 LEU 276 H 0.02 0.59 -0.10 -0.55 8.37 8.34 2bv5A1 LEU 276 HA 0.06 0.04 0.37 -0.75 4.35 4.07 2bv5A1 LEU 276 HB2 -0.05 0.01 0.11 -0.04 1.64 1.68 2bv5A1 LEU 276 HB3 -0.01 -0.07 -0.04 -0.04 1.64 1.48 2bv5A1 LEU 276 HG -0.17 0.19 0.06 -0.04 1.64 1.68 2bv5A1 LEU 276 HD13 -0.24 -0.04 -0.09 -0.04 0.93 0.52 2bv5A1 LEU 276 HD23 -0.73 -0.03 -0.09 -0.04 0.89 0.00 2bv5A1 GLN 277 H 0.08 0.52 -0.21 -0.55 8.47 8.30 2bv5A1 GLN 277 HA 0.13 0.00 0.40 -0.75 4.36 4.14 2bv5A1 GLN 277 HB2 0.51 0.00 0.08 -0.04 2.15 2.70 2bv5A1 GLN 277 HB3 0.15 0.00 0.11 -0.04 2.02 2.24 2bv5A1 GLN 277 HG2 0.08 0.00 0.04 -0.04 2.40 2.47 2bv5A1 GLN 277 HG3 0.12 0.00 0.22 -0.04 2.39 2.69 2bv5A1 GLN 277 HE21 0.16 -0.03 -0.05 -0.04 6.97 7.01 2bv5A1 GLN 277 HE22 0.22 0.13 0.09 -0.04 7.69 8.09 2bv5A1 ALA 278 H 0.15 0.48 -0.21 -0.55 8.40 8.28 2bv5A1 ALA 278 HA 0.16 0.03 0.37 -0.75 4.34 4.14 2bv5A1 ALA 278 HB3 0.11 0.03 0.10 -0.04 1.41 1.60 2bv5A1 GLU 279 H 0.11 0.53 -0.21 -0.55 8.60 8.48 2bv5A1 GLU 279 HA 0.05 0.05 0.40 -0.75 4.29 4.03 2bv5A1 GLU 279 HB2 0.11 0.01 0.07 -0.04 2.09 2.23 2bv5A1 GLU 279 HB3 0.18 0.08 0.15 -0.04 1.99 2.36 2bv5A1 GLU 279 HG2 0.15 0.02 -0.23 -0.04 2.34 2.24 2bv5A1 GLU 279 HG3 0.09 -0.00 -0.04 -0.04 2.34 2.35 2bv5A1 PHE 280 H 0.07 0.56 -0.03 -0.55 8.34 8.39 2bv5A1 PHE 280 HA -0.63 0.03 0.25 -0.75 4.62 3.52 2bv5A1 PHE 280 HB2 -0.61 0.01 0.08 -0.04 3.15 2.59 2bv5A1 PHE 280 HB3 -0.59 -0.06 0.15 -0.04 3.06 2.53 2bv5A1 PHE 280 HD2 -1.88 -0.01 -0.09 -0.04 7.28 5.26 2bv5A1 PHE 280 HE2 -0.33 0.06 -0.16 -0.04 7.38 6.91 2bv5A1 PHE 280 HZ -0.15 0.16 -0.62 -0.04 7.32 6.67 2bv5A1 PHE 281 H 0.04 0.53 -0.17 -0.55 8.34 8.18 2bv5A1 PHE 281 HA -0.28 0.12 0.38 -0.75 4.62 4.09 2bv5A1 PHE 281 HB2 0.02 0.12 0.09 -0.04 3.15 3.34 2bv5A1 PHE 281 HB3 -0.03 -0.02 0.13 -0.04 3.06 3.11 2bv5A1 PHE 281 HD2 0.03 0.12 0.04 -0.04 7.28 7.43 2bv5A1 PHE 281 HE2 0.14 -0.03 0.03 -0.04 7.38 7.48 2bv5A1 PHE 281 HZ 0.17 -0.15 0.05 -0.04 7.32 7.35 2bv5A1 GLU 282 H -0.05 0.32 -0.53 -0.55 8.60 7.79 2bv5A1 GLU 282 HA -0.02 0.11 0.84 -0.75 4.29 4.46 2bv5A1 GLU 282 HB2 -0.02 0.15 0.08 -0.04 2.09 2.25 2bv5A1 GLU 282 HB3 -0.02 -0.08 0.11 -0.04 1.99 1.96 2bv5A1 GLU 282 HG2 0.02 -0.02 -0.01 -0.04 2.34 2.28 2bv5A1 GLU 282 HG3 0.04 0.26 0.03 -0.04 2.34 2.62 2bv5A1 ILE 283 H -0.29 0.49 -0.09 -0.55 8.25 7.82 2bv5A1 ILE 283 HA -0.13 0.08 0.67 -0.75 4.18 4.05 2bv5A1 ILE 283 HB -0.46 0.05 0.11 -0.04 1.89 1.55 2bv5A1 ILE 283 HG12 -0.12 -0.06 -0.05 -0.04 1.49 1.22 2bv5A1 ILE 283 HG13 -0.26 0.15 0.06 -0.04 1.21 1.11 2bv5A1 ILE 283 HG23 -0.15 0.03 -0.13 -0.04 0.93 0.65 2bv5A1 ILE 283 HD13 -0.23 -0.05 -0.05 -0.04 0.88 0.51 2bv5A1 PRO 284 HA -0.12 0.01 0.43 -0.51 4.44 4.25 2bv5A1 PRO 284 HB2 -0.08 0.02 -0.02 -0.04 2.28 2.15 2bv5A1 PRO 284 HB3 -0.07 -0.03 0.10 -0.04 2.02 1.97 2bv5A1 PRO 284 HG2 -0.05 0.02 0.08 -0.04 2.03 2.04 2bv5A1 PRO 284 HG3 -0.05 0.05 0.08 -0.04 2.03 2.07 2bv5A1 PRO 284 HD2 -0.08 0.06 0.19 -0.04 3.68 3.81 2bv5A1 PRO 284 HD3 -0.08 0.28 0.33 -0.04 3.65 4.13 2bv5A1 MET 285 H -0.18 0.08 0.18 -0.55 8.47 8.00 2bv5A1 MET 285 HA -0.36 0.16 0.46 -0.75 4.52 4.03 2bv5A1 MET 285 HB2 -0.29 0.03 0.18 -0.04 2.15 2.02 2bv5A1 MET 285 HB3 -0.68 -0.14 0.03 -0.04 2.03 1.20 2bv5A1 MET 285 HG2 -0.55 -0.02 0.02 -0.04 2.63 2.03 2bv5A1 MET 285 HG3 -1.77 -0.04 -0.01 -0.04 2.56 0.69 2bv5A1 MET 285 HE3 0.07 0.00 0.05 -0.04 2.10 2.18 2bv5A1 ASN 286 H -0.14 0.00 -0.11 -0.55 8.53 7.73 2bv5A1 ASN 286 HA -0.04 0.01 0.27 -0.75 4.76 4.24 2bv5A1 ASN 286 HB2 -0.07 -0.02 -0.31 -0.04 2.88 2.44 2bv5A1 ASN 286 HB3 -0.05 0.23 0.11 -0.04 2.79 3.04 2bv5A1 ASN 286 HD21 0.04 -0.06 0.05 -0.04 7.03 7.03 2bv5A1 ASN 286 HD22 0.04 0.67 0.10 -0.04 7.74 8.51 2bv5A1 PHE 287 H -0.08 -0.09 -0.21 -0.55 8.34 7.41 2bv5A1 PHE 287 HA 0.04 0.12 0.57 -0.75 4.62 4.60 2bv5A1 PHE 287 HB2 0.02 -0.10 0.02 -0.04 3.15 3.05 2bv5A1 PHE 287 HB3 0.04 0.14 0.02 -0.04 3.06 3.22 2bv5A1 PHE 287 HD2 0.03 0.01 -0.04 -0.04 7.28 7.24 2bv5A1 PHE 287 HE2 0.02 0.05 -0.15 -0.04 7.38 7.26 2bv5A1 PHE 287 HZ 0.01 -0.04 -0.06 -0.04 7.32 7.18 2bv5A1 VAL 288 H 0.24 0.16 0.15 -0.55 8.24 8.23 2bv5A1 VAL 288 HA 0.12 0.10 0.54 -0.75 4.13 4.13 2bv5A1 VAL 288 HB 0.18 -0.05 -0.12 -0.04 2.12 2.09 2bv5A1 VAL 288 HG13 0.13 0.07 -0.16 -0.04 0.97 0.96 2bv5A1 VAL 288 HG23 0.19 0.03 -0.25 -0.04 0.95 0.88 2bv5A1 ASP 289 H 0.05 0.14 0.13 -0.55 8.40 8.18 2bv5A1 ASP 289 HA 0.04 0.12 0.53 -0.75 4.63 4.57 2bv5A1 ASP 289 HB2 0.02 0.07 0.14 -0.04 2.71 2.89 2bv5A1 ASP 289 HB3 -0.00 -0.01 0.17 -0.04 2.70 2.81 2bv5A1 PRO 290 HA 0.08 0.14 0.39 -0.51 4.44 4.54 2bv5A1 PRO 290 HB2 0.01 -0.04 -0.02 -0.04 2.28 2.19 2bv5A1 PRO 290 HB3 0.02 0.08 0.05 -0.04 2.02 2.14 2bv5A1 PRO 290 HG2 0.01 -0.03 0.06 -0.04 2.03 2.02 2bv5A1 PRO 290 HG3 0.01 0.20 0.10 -0.04 2.03 2.30 2bv5A1 PRO 290 HD2 0.02 0.01 0.22 -0.04 3.68 3.88 2bv5A1 PRO 290 HD3 0.03 0.33 0.33 -0.04 3.65 4.30 2bv5A1 LYS 291 H -0.00 0.09 -0.28 -0.55 8.42 7.68 2bv5A1 LYS 291 HA -0.02 0.04 0.38 -0.75 4.32 3.97 2bv5A1 GLU 292 H -0.07 0.49 -0.51 -0.55 8.60 7.96 2bv5A1 GLU 292 HA -0.20 0.01 0.39 -0.75 4.29 3.74 2bv5A1 GLU 292 HB2 -0.16 -0.06 0.11 -0.04 2.09 1.95 2bv5A1 GLU 292 HB3 -0.36 0.07 0.01 -0.04 1.99 1.66 2bv5A1 GLU 292 HG2 -0.37 0.02 0.02 -0.04 2.34 1.97 2bv5A1 GLU 292 HG3 -0.90 0.04 -0.04 -0.04 2.34 1.39 2bv5A1 TYR 293 H -0.03 0.49 -0.30 -0.55 8.29 7.90 2bv5A1 TYR 293 HA -0.04 0.22 0.82 -0.75 4.56 4.79 2bv5A1 TYR 293 HB2 -0.09 0.00 0.09 -0.04 3.06 3.02 2bv5A1 TYR 293 HB3 -0.23 -0.05 0.13 -0.04 2.98 2.79 2bv5A1 TYR 293 HD2 0.02 -0.02 -0.07 -0.04 7.15 7.04 2bv5A1 TYR 293 HE2 0.12 0.05 -0.07 -0.04 6.85 6.90 2bv5A1 ASP 294 H -0.02 0.38 -0.36 -0.55 8.40 7.85 2bv5A1 ASP 294 HA -0.00 0.03 0.45 -0.75 4.63 4.35 2bv5A1 ILE 295 H -0.02 0.52 0.06 -0.55 8.25 8.26 2bv5A1 ILE 295 HA -0.01 0.21 0.85 -0.75 4.18 4.47 2bv5A1 ILE 295 HB -0.05 -0.02 -0.03 -0.04 1.89 1.75 2bv5A1 ILE 295 HG12 0.01 0.03 -0.14 -0.04 1.49 1.35 2bv5A1 ILE 295 HG13 0.02 -0.11 -0.62 -0.04 1.21 0.46 2bv5A1 ILE 295 HG23 -0.01 0.03 -0.12 -0.04 0.93 0.79 2bv5A1 ILE 295 HD13 0.05 0.01 -0.12 -0.04 0.88 0.78 2bv5A1 PRO 296 HA -0.02 -0.03 0.46 -0.51 4.44 4.35 2bv5A1 PRO 296 HB2 -0.01 0.03 0.08 -0.04 2.28 2.34 2bv5A1 PRO 296 HB3 -0.01 0.02 0.10 -0.04 2.02 2.08 2bv5A1 PRO 296 HG2 -0.01 0.05 0.09 -0.04 2.03 2.13 2bv5A1 PRO 296 HG3 -0.01 0.05 0.08 -0.04 2.03 2.11 2bv5A1 PRO 296 HD2 -0.01 0.11 0.20 -0.04 3.68 3.94 2bv5A1 PRO 296 HD3 -0.01 0.23 0.19 -0.04 3.65 4.02 2bv5A1 GLY 297 H -0.03 0.11 0.22 -0.55 8.43 8.18 2bv5A1 GLY 297 HA2 -0.03 -0.02 0.37 -0.51 4.01 3.82 2bv5A1 GLY 297 HA3 -0.02 0.17 0.40 -0.51 4.01 4.05 2bv5A1 LEU 298 H -0.06 0.53 -0.38 -0.55 8.37 7.91 2bv5A1 LEU 298 HA -0.14 0.12 0.31 -0.75 4.35 3.89 2bv5A1 LEU 298 HB2 -0.13 0.02 0.02 -0.04 1.64 1.51 2bv5A1 LEU 298 HB3 -0.16 0.06 0.14 -0.04 1.64 1.64 2bv5A1 LEU 298 HG -0.67 -0.01 0.06 -0.04 1.64 0.98 2bv5A1 LEU 298 HD13 -0.31 0.01 -0.04 -0.04 0.93 0.54 2bv5A1 LEU 298 HD23 -0.75 0.02 -0.10 -0.04 0.89 0.01 2bv5A1 VAL 299 H -0.07 0.08 -0.08 -0.55 8.24 7.62 2bv5A1 VAL 299 HA -0.07 0.13 0.39 -0.75 4.13 3.83 2bv5A1 VAL 299 HB -0.04 0.04 -0.01 -0.04 2.12 2.07 2bv5A1 VAL 299 HG13 -0.03 0.02 0.03 -0.04 0.97 0.95 2bv5A1 VAL 299 HG23 -0.03 -0.02 -0.03 -0.04 0.95 0.82 2bv5A1 ARG 300 H -0.04 0.23 -0.45 -0.55 8.46 7.65 2bv5A1 ARG 300 HA -0.04 0.00 0.37 -0.75 4.34 3.91 2bv5A1 ARG 300 HB2 -0.02 0.00 0.08 -0.04 1.90 1.91 2bv5A1 ARG 300 HB3 -0.02 0.00 0.09 -0.04 1.80 1.82 2bv5A1 ARG 300 HG2 -0.03 -0.01 0.02 -0.04 1.67 1.61 2bv5A1 ARG 300 HG3 -0.03 -0.12 0.02 -0.04 1.67 1.50 2bv5A1 ARG 300 HD2 -0.02 -0.06 0.03 -0.04 3.22 3.13 2bv5A1 ARG 300 HD3 -0.02 0.00 0.05 -0.04 3.22 3.22 2bv5A1 LYS 301 H -0.04 0.57 -0.43 -0.55 8.42 7.96 2bv5A1 LYS 301 HA 0.00 0.05 0.62 -0.75 4.32 4.23 2bv5A1 LYS 301 HB2 0.06 0.18 0.10 -0.04 1.87 2.18 2bv5A1 LYS 301 HB3 0.18 -0.04 0.09 -0.04 1.79 1.98 2bv5A1 LYS 301 HG2 0.02 -0.06 -0.11 -0.04 1.46 1.28 2bv5A1 LYS 301 HG3 0.01 -0.01 -0.03 -0.04 1.46 1.39 2bv5A1 LYS 301 HD2 0.18 0.04 0.04 -0.04 1.69 1.91 2bv5A1 LYS 301 HD3 0.12 0.05 0.05 -0.04 1.68 1.86 2bv5A1 LYS 301 HE2 0.03 -0.13 -0.07 -0.04 2.99 2.78 2bv5A1 LYS 301 HE3 0.06 0.20 -0.01 -0.04 2.99 3.19 2bv5A1 ASN 302 H -0.03 0.39 -0.23 -0.55 8.53 8.12 2bv5A1 ASN 302 HA 0.01 0.15 0.94 -0.75 4.76 5.11 2bv5A1 ASN 302 HB2 -0.03 0.02 0.00 -0.04 2.88 2.84 2bv5A1 ASN 302 HB3 0.01 0.01 -0.11 -0.04 2.79 2.65 2bv5A1 ASN 302 HD21 -0.16 0.01 -0.11 -0.04 7.03 6.73 2bv5A1 ASN 302 HD22 -0.07 -0.09 -0.11 -0.04 7.74 7.43 2bv5A1 ARG 303 H -0.08 0.21 0.16 -0.55 8.46 8.20 2bv5A1 ARG 303 HA -0.27 0.10 0.61 -0.75 4.34 4.03 2bv5A1 ARG 303 HB2 -0.23 -0.01 0.13 -0.04 1.90 1.75 2bv5A1 ARG 303 HB3 -1.12 -0.07 -0.04 -0.04 1.80 0.53 2bv5A1 ARG 303 HG2 -0.21 -0.04 0.01 -0.04 1.67 1.38 2bv5A1 ARG 303 HG3 -0.13 0.03 0.04 -0.04 1.67 1.57 2bv5A1 ARG 303 HD2 0.04 0.24 0.05 -0.04 3.22 3.51 2bv5A1 ARG 303 HD3 -0.09 -0.15 -0.06 -0.04 3.22 2.88 2bv5A1 TYR 304 H 0.01 0.24 -0.02 -0.55 8.29 7.97 2bv5A1 TYR 304 HA -0.03 0.16 0.89 -0.75 4.56 4.84 2bv5A1 TYR 304 HB2 -0.04 0.02 0.10 -0.04 3.06 3.10 2bv5A1 TYR 304 HB3 -0.05 -0.09 0.02 -0.04 2.98 2.83 2bv5A1 TYR 304 HD2 -0.01 0.03 -0.00 -0.04 7.15 7.12 2bv5A1 TYR 304 HE2 -0.00 0.02 -0.17 -0.04 6.85 6.66 2bv5A1 LYS 305 H 0.05 0.17 0.12 -0.55 8.42 8.21 2bv5A1 LYS 305 HA 0.01 0.16 0.26 -0.75 4.32 3.99 2bv5A1 LYS 305 HB2 0.01 -0.05 0.09 -0.04 1.87 1.88 2bv5A1 LYS 305 HB3 -0.00 0.03 0.01 -0.04 1.79 1.79 2bv5A1 THR 306 H -0.01 -0.00 -0.22 -0.55 8.28 7.50 2bv5A1 THR 306 HA -0.09 0.23 0.60 -0.75 4.39 4.37 2bv5A1 THR 306 HB -0.31 0.03 0.08 -0.04 4.32 4.08 2bv5A1 THR 306 HG23 -0.06 -0.01 -0.03 -0.04 1.22 1.08 2bv5A1 ILE 307 H -0.02 0.20 -0.42 -0.55 8.25 7.47 2bv5A1 ILE 307 HA -0.15 0.00 0.81 -0.75 4.18 4.09 2bv5A1 ILE 307 HB 0.08 0.00 0.17 -0.04 1.89 2.11 2bv5A1 ILE 307 HG12 -0.11 -0.18 -0.12 -0.04 1.49 1.04 2bv5A1 ILE 307 HG13 -0.18 0.00 -0.04 -0.04 1.21 0.95 2bv5A1 ILE 307 HG23 0.07 -0.02 -0.11 -0.04 0.93 0.82 2bv5A1 ILE 307 HD13 -0.38 0.05 -0.27 -0.04 0.88 0.24 2bv5A1 LEU 308 H 0.07 0.22 0.09 -0.55 8.37 8.19 2bv5A1 LEU 308 HA 0.07 0.22 0.80 -0.75 4.35 4.68 2bv5A1 LEU 308 HB2 0.19 -0.08 -0.14 -0.04 1.64 1.58 2bv5A1 LEU 308 HB3 0.22 0.11 -0.05 -0.04 1.64 1.88 2bv5A1 LEU 308 HG 0.05 -0.14 -0.56 -0.04 1.64 0.96 2bv5A1 LEU 308 HD13 0.17 0.02 -0.15 -0.04 0.93 0.94 2bv5A1 LEU 308 HD23 0.05 0.05 -0.13 -0.04 0.89 0.81 2bv5A1 PRO 309 HA 0.06 0.07 0.57 -0.51 4.44 4.63 2bv5A1 PRO 309 HB2 -0.03 0.14 0.00 -0.04 2.28 2.36 2bv5A1 PRO 309 HB3 -0.09 -0.03 0.05 -0.04 2.02 1.91 2bv5A1 PRO 309 HG2 -0.20 0.03 0.11 -0.04 2.03 1.93 2bv5A1 PRO 309 HG3 -0.31 0.11 0.20 -0.04 2.03 1.99 2bv5A1 PRO 309 HD2 -0.17 0.06 0.15 -0.04 3.68 3.69 2bv5A1 PRO 309 HD3 -0.01 0.10 0.19 -0.04 3.65 3.88 2bv5A1 ASN 310 H 0.11 0.14 0.22 -0.55 8.53 8.45 2bv5A1 ASN 310 HA 0.19 0.04 0.45 -0.75 4.76 4.68 2bv5A1 ASN 310 HB2 0.13 0.14 0.14 -0.04 2.88 3.25 2bv5A1 ASN 310 HB3 0.28 -0.05 0.08 -0.04 2.79 3.07 2bv5A1 ASN 310 HD21 0.12 0.41 0.12 -0.04 7.03 7.64 2bv5A1 ASN 310 HD22 0.14 -0.09 0.03 -0.04 7.74 7.79 2bv5A1 PRO 311 HA 0.20 0.15 0.28 -0.51 4.44 4.56 2bv5A1 PRO 311 HB2 0.08 0.02 0.02 -0.04 2.28 2.36 2bv5A1 PRO 311 HB3 0.06 0.06 0.12 -0.04 2.02 2.23 2bv5A1 PRO 311 HG2 0.08 -0.01 0.13 -0.04 2.03 2.19 2bv5A1 PRO 311 HG3 -0.01 0.02 0.11 -0.04 2.03 2.11 2bv5A1 PRO 311 HD2 0.15 0.05 0.24 -0.04 3.68 4.08 2bv5A1 PRO 311 HD3 0.14 0.17 0.24 -0.04 3.65 4.15 2bv5A1 HIS 312 H 0.34 0.09 -0.14 -0.55 8.41 8.15 2bv5A1 HIS 312 HA 0.06 0.06 0.34 -0.75 4.63 4.34 2bv5A1 HIS 312 HB2 0.04 -0.01 0.10 -0.04 3.26 3.35 2bv5A1 HIS 312 HB3 0.04 -0.06 0.11 -0.04 3.20 3.24 2bv5A1 HIS 312 HD2 0.06 -0.15 -0.02 -0.04 6.97 6.82 2bv5A1 HIS 312 HE1 0.04 -0.04 -0.08 -0.04 7.75 7.63 2bv5A1 SER 313 H -0.41 0.21 -0.25 -0.55 8.46 7.46 2bv5A1 SER 313 HA -0.06 0.17 0.93 -0.75 4.49 4.78 2bv5A1 SER 313 HB2 -0.08 0.03 0.31 -0.04 3.95 4.17 2bv5A1 SER 313 HB3 -0.49 -0.09 0.07 -0.04 3.93 3.38 2bv5A1 ARG 314 H -0.01 0.25 -0.20 -0.55 8.46 7.94 2bv5A1 ARG 314 HA -0.11 0.14 0.57 -0.75 4.34 4.18 2bv5A1 ARG 314 HB2 0.07 0.03 -0.02 -0.04 1.90 1.94 2bv5A1 ARG 314 HB3 0.06 0.00 0.08 -0.04 1.80 1.90 2bv5A1 ARG 314 HG2 -0.08 0.06 -0.26 -0.04 1.67 1.34 2bv5A1 ARG 314 HG3 -0.15 0.08 0.19 -0.04 1.67 1.76 2bv5A1 ARG 314 HD2 -0.08 -0.03 0.04 -0.04 3.22 3.12 2bv5A1 ARG 314 HD3 0.17 0.01 -0.02 -0.04 3.22 3.34 2bv5A1 VAL 315 H -0.29 0.46 0.23 -0.55 8.24 8.10 2bv5A1 VAL 315 HA -0.32 0.08 0.75 -0.75 4.13 3.89 2bv5A1 VAL 315 HB -0.32 -0.03 0.02 -0.04 2.12 1.75 2bv5A1 VAL 315 HG13 -0.21 0.00 -0.18 -0.04 0.97 0.54 2bv5A1 VAL 315 HG23 -0.94 -0.01 -0.21 -0.04 0.95 -0.24 2bv5A1 CYS 316 H 0.00 0.16 0.12 -0.55 8.50 8.24 2bv5A1 CYS 316 HA -0.05 0.27 0.93 -0.75 4.58 4.98 2bv5A1 CYS 316 HB2 0.04 -0.07 0.06 -0.04 2.97 2.96 2bv5A1 CYS 316 HB3 0.03 0.04 -0.03 -0.04 2.97 2.98 2bv5A1 LEU 317 H -0.02 0.74 0.25 -0.55 8.37 8.79 2bv5A1 LEU 317 HA 0.00 0.04 0.58 -0.75 4.35 4.22 2bv5A1 LEU 317 HB2 -0.00 0.08 0.12 -0.04 1.64 1.79 2bv5A1 LEU 317 HB3 0.01 0.00 0.01 -0.04 1.64 1.62 2bv5A1 LEU 317 HG -0.09 0.04 -0.22 -0.04 1.64 1.33 2bv5A1 LEU 317 HD13 -0.05 0.01 -0.12 -0.04 0.93 0.74 2bv5A1 LEU 317 HD23 -0.06 -0.02 -0.19 -0.04 0.89 0.59 2bv5A1 THR 318 H 0.04 0.13 0.14 -0.55 8.28 8.04 2bv5A1 THR 318 HA 0.04 0.16 0.55 -0.75 4.39 4.39 2bv5A1 THR 318 HB 0.04 -0.05 0.07 -0.04 4.32 4.34 2bv5A1 THR 318 HG23 0.04 0.04 -0.06 -0.04 1.22 1.20 2bv5A1 SER 319 H 0.05 0.15 -0.07 -0.55 8.46 8.04 2bv5A1 SER 319 HA 0.04 0.15 0.56 -0.75 4.49 4.49 2bv5A1 SER 319 HB2 0.05 0.03 -0.06 -0.04 3.95 3.92 2bv5A1 SER 319 HB3 0.04 0.00 0.08 -0.04 3.93 4.00 2bv5A1 PRO 320 HA 0.02 0.07 0.35 -0.51 4.44 4.37 2bv5A1 PRO 320 HB2 0.02 0.01 -0.03 -0.04 2.28 2.23 2bv5A1 PRO 320 HB3 0.02 0.02 0.07 -0.04 2.02 2.08 2bv5A1 PRO 320 HG2 0.02 -0.00 0.01 -0.04 2.03 2.01 2bv5A1 PRO 320 HG3 0.02 0.00 0.05 -0.04 2.03 2.07 2bv5A1 PRO 320 HD2 0.03 0.19 0.22 -0.04 3.68 4.07 2bv5A1 PRO 320 HD3 0.03 0.11 0.19 -0.04 3.65 3.93 2bv5A1 ASP 321 H 0.03 0.28 -0.30 -0.55 8.40 7.85 2bv5A1 ASP 321 HA 0.02 0.25 0.89 -0.75 4.63 5.04 2bv5A1 ASP 321 HB2 0.02 0.02 -0.13 -0.04 2.71 2.57 2bv5A1 ASP 321 HB3 0.02 -0.04 0.12 -0.04 2.70 2.76 2bv5A1 PRO 322 HA 0.03 0.24 0.34 -0.51 4.44 4.55 2bv5A1 PRO 322 HB2 0.03 -0.01 0.01 -0.04 2.28 2.27 2bv5A1 PRO 322 HB3 0.03 0.13 0.14 -0.04 2.02 2.28 2bv5A1 PRO 322 HG2 0.02 -0.06 0.04 -0.04 2.03 1.99 2bv5A1 PRO 322 HG3 0.03 0.09 0.08 -0.04 2.03 2.19 2bv5A1 PRO 322 HD2 0.02 0.01 0.16 -0.04 3.68 3.83 2bv5A1 PRO 322 HD3 0.03 0.29 -0.03 -0.04 3.65 3.89 2bv5A1 ASP 323 H 0.02 0.07 -0.28 -0.55 8.40 7.66 2bv5A1 ASP 323 HA 0.03 0.18 0.56 -0.75 4.63 4.64 2bv5A1 ASP 323 HB2 0.02 -0.03 -0.02 -0.04 2.71 2.64 2bv5A1 ASP 323 HB3 0.02 -0.01 0.13 -0.04 2.70 2.80 2bv5A1 ASP 324 H 0.03 0.47 -0.55 -0.55 8.40 7.80 2bv5A1 ASP 324 HA 0.02 0.20 0.87 -0.75 4.63 4.96 2bv5A1 ASP 324 HB2 0.02 0.01 -0.03 -0.04 2.71 2.67 2bv5A1 ASP 324 HB3 0.03 0.14 0.15 -0.04 2.70 2.97 2bv5A1 PRO 325 HA 0.07 0.18 0.26 -0.51 4.44 4.44 2bv5A1 PRO 325 HB2 0.05 0.04 -0.04 -0.04 2.28 2.30 2bv5A1 PRO 325 HB3 0.05 0.07 0.04 -0.04 2.02 2.15 2bv5A1 PRO 325 HG2 0.02 -0.01 0.04 -0.04 2.03 2.04 2bv5A1 PRO 325 HG3 0.03 0.06 0.05 -0.04 2.03 2.13 2bv5A1 PRO 325 HD2 0.02 0.02 0.21 -0.04 3.68 3.90 2bv5A1 PRO 325 HD3 0.03 0.25 0.12 -0.04 3.65 4.01 2bv5A1 LEU 326 H 0.03 0.04 -0.27 -0.55 8.37 7.62 2bv5A1 LEU 326 HA 0.03 0.14 0.54 -0.75 4.35 4.30 2bv5A1 LEU 326 HB2 0.01 0.01 0.05 -0.04 1.64 1.67 2bv5A1 LEU 326 HB3 0.02 -0.08 0.06 -0.04 1.64 1.60 2bv5A1 LEU 326 HG 0.01 0.03 -0.14 -0.04 1.64 1.50 2bv5A1 LEU 326 HD13 -0.03 0.05 -0.20 -0.04 0.93 0.70 2bv5A1 LEU 326 HD23 -0.00 0.02 -0.02 -0.04 0.89 0.84 2bv5A1 SER 327 H 0.03 -0.01 -0.12 -0.55 8.46 7.82 2bv5A1 SER 327 HA 0.04 0.03 0.33 -0.75 4.49 4.14 2bv5A1 SER 327 HB2 0.03 0.00 0.10 -0.04 3.95 4.03 2bv5A1 SER 327 HB3 0.03 0.00 0.10 -0.04 3.93 4.02 2bv5A1 SER 328 H 0.06 0.25 -0.43 -0.55 8.46 7.79 2bv5A1 SER 328 HA 0.03 0.17 0.55 -0.75 4.49 4.49 2bv5A1 SER 328 HB2 0.07 -0.04 -0.03 -0.04 3.95 3.91 2bv5A1 SER 328 HB3 0.04 -0.06 0.11 -0.04 3.93 3.99 2bv5A1 TYR 329 H 0.14 0.34 -0.40 -0.55 8.29 7.81 2bv5A1 TYR 329 HA -0.05 0.09 0.73 -0.75 4.56 4.58 2bv5A1 TYR 329 HB2 -0.03 0.11 0.15 -0.04 3.06 3.24 2bv5A1 TYR 329 HB3 -0.04 0.05 0.20 -0.04 2.98 3.15 2bv5A1 TYR 329 HD2 -0.14 0.00 -0.10 -0.04 7.15 6.87 2bv5A1 TYR 329 HE2 -0.57 -0.01 -0.12 -0.04 6.85 6.11 2bv5A1 ILE 330 H -0.59 0.41 0.31 -0.55 8.25 7.83 2bv5A1 ILE 330 HA -0.41 0.05 0.33 -0.75 4.18 3.41 2bv5A1 ILE 330 HB -0.19 0.07 -0.02 -0.04 1.89 1.71 2bv5A1 ILE 330 HG12 -0.21 0.03 -0.28 -0.04 1.49 0.99 2bv5A1 ILE 330 HG13 -0.17 -0.07 0.05 -0.04 1.21 0.98 2bv5A1 ILE 330 HG23 -0.25 0.02 -0.11 -0.04 0.93 0.55 2bv5A1 ILE 330 HD13 -0.14 -0.02 -0.20 -0.04 0.88 0.49 2bv5A1 ASN 331 H -0.31 0.17 0.09 -0.55 8.53 7.93 2bv5A1 ASN 331 HA -0.35 0.12 0.72 -0.75 4.76 4.49 2bv5A1 ASN 331 HB2 -0.02 0.03 0.16 -0.04 2.88 3.01 2bv5A1 ASN 331 HB3 -0.08 -0.07 0.31 -0.04 2.79 2.91 2bv5A1 ASN 331 HD21 0.05 0.49 0.23 -0.04 7.03 7.76 2bv5A1 ASN 331 HD22 0.06 -0.12 0.14 -0.04 7.74 7.78 2bv5A1 ALA 332 H -0.26 0.48 0.32 -0.55 8.40 8.39 2bv5A1 ALA 332 HA -0.12 0.29 0.84 -0.75 4.34 4.60 2bv5A1 ALA 332 HB3 -0.21 0.00 -0.16 -0.04 1.41 1.00 2bv5A1 ASN 333 H -0.10 0.61 0.34 -0.55 8.53 8.83 2bv5A1 ASN 333 HA -0.21 0.19 0.92 -0.75 4.76 4.92 2bv5A1 ASN 333 HB2 -0.02 -0.12 0.03 -0.04 2.88 2.73 2bv5A1 ASN 333 HB3 -0.04 0.27 0.01 -0.04 2.79 2.99 2bv5A1 ASN 333 HD21 0.00 -0.09 -0.03 -0.04 7.03 6.86 2bv5A1 ASN 333 HD22 -0.09 -0.02 -0.26 -0.04 7.74 7.34 2bv5A1 TYR 334 H -0.21 0.61 0.27 -0.55 8.29 8.41 2bv5A1 TYR 334 HA 0.00 0.16 0.78 -0.75 4.56 4.75 2bv5A1 TYR 334 HB2 -0.04 0.02 0.17 -0.04 3.06 3.16 2bv5A1 TYR 334 HB3 -0.01 -0.13 0.06 -0.04 2.98 2.87 2bv5A1 TYR 334 HD2 -0.03 0.07 -0.01 -0.04 7.15 7.13 2bv5A1 TYR 334 HE2 -0.03 0.05 -0.01 -0.04 6.85 6.82 2bv5A1 ILE 335 H 0.20 0.70 0.31 -0.55 8.25 8.91 2bv5A1 ILE 335 HA 0.11 0.16 0.88 -0.75 4.18 4.57 2bv5A1 ILE 335 HB 0.28 -0.11 -0.02 -0.04 1.89 2.00 2bv5A1 ILE 335 HG12 0.10 0.10 -0.33 -0.04 1.49 1.31 2bv5A1 ILE 335 HG13 0.08 -0.08 -0.18 -0.04 1.21 0.99 2bv5A1 ILE 335 HG23 0.11 0.06 -0.08 -0.04 0.93 0.98 2bv5A1 ILE 335 HD13 0.05 0.07 -0.22 -0.04 0.88 0.74 2bv5A1 ARG 336 H 0.10 0.17 0.11 -0.55 8.46 8.28 2bv5A1 ARG 336 HA 0.07 0.11 0.62 -0.75 4.34 4.39 2bv5A1 ARG 336 HB2 0.07 -0.05 0.04 -0.04 1.90 1.91 2bv5A1 ARG 336 HB3 0.04 -0.00 -0.14 -0.04 1.80 1.66 2bv5A1 ARG 336 HG2 0.03 0.08 -0.14 -0.04 1.67 1.59 2bv5A1 ARG 336 HG3 0.06 -0.05 -0.01 -0.04 1.67 1.63 2bv5A1 ARG 336 HD2 0.03 -0.00 -0.01 -0.04 3.22 3.19 2bv5A1 ARG 336 HD3 0.04 0.01 -0.02 -0.04 3.22 3.21 2bv5A1 GLY 337 H 0.05 0.65 0.11 -0.55 8.43 8.70 2bv5A1 GLY 337 HA2 0.28 0.17 0.71 -0.51 4.01 4.66 2bv5A1 GLY 337 HA3 0.11 0.04 0.35 -0.51 4.01 4.00 2bv5A1 TYR 338 H 0.22 0.16 0.12 -0.55 8.29 8.24 2bv5A1 TYR 338 HA 0.02 0.00 0.47 -0.75 4.56 4.30 2bv5A1 TYR 338 HB2 0.02 0.04 0.20 -0.04 3.06 3.27 2bv5A1 TYR 338 HB3 0.01 0.04 0.13 -0.04 2.98 3.12 2bv5A1 TYR 338 HD2 -0.00 0.00 -0.03 -0.04 7.15 7.08 2bv5A1 TYR 338 HE2 -0.01 -0.00 -0.04 -0.04 6.85 6.76 2bv5A1 GLY 339 H -0.50 0.11 0.17 -0.55 8.43 7.66 2bv5A1 GLY 339 HA2 -0.39 0.01 0.32 -0.51 4.01 3.45 2bv5A1 GLY 339 HA3 -0.45 0.09 0.41 -0.51 4.01 3.55 2bv5A1 GLY 340 H -0.07 0.39 -0.42 -0.55 8.43 7.78 2bv5A1 GLY 340 HA2 -0.01 0.02 0.18 -0.51 4.01 3.69 2bv5A1 GLY 340 HA3 -0.04 0.07 0.36 -0.51 4.01 3.89 2bv5A1 GLU 341 H -0.03 0.26 -0.45 -0.55 8.60 7.83 2bv5A1 GLU 341 HA -0.01 0.04 0.32 -0.75 4.29 3.88 2bv5A1 GLU 341 HB2 -0.01 0.08 0.03 -0.04 2.09 2.15 2bv5A1 GLU 341 HB3 -0.00 -0.15 0.01 -0.04 1.99 1.80 2bv5A1 GLU 341 HG2 -0.01 0.21 -0.19 -0.04 2.34 2.32 2bv5A1 GLU 341 HG3 0.01 -0.03 0.03 -0.04 2.34 2.30 2bv5A1 GLU 342 H -0.02 0.10 0.18 -0.55 8.60 8.31 2bv5A1 GLU 342 HA -0.01 0.01 0.35 -0.75 4.29 3.89 2bv5A1 GLU 342 HB2 -0.05 -0.01 0.12 -0.04 2.09 2.10 2bv5A1 GLU 342 HB3 -0.08 0.05 -0.00 -0.04 1.99 1.91 2bv5A1 GLU 342 HG2 -0.02 0.06 0.09 -0.04 2.34 2.42 2bv5A1 GLU 342 HG3 -0.04 -0.01 0.04 -0.04 2.34 2.29 2bv5A1 LYS 343 H 0.00 0.08 0.01 -0.55 8.42 7.96 2bv5A1 LYS 343 HA 0.07 0.01 0.30 -0.75 4.32 3.94 2bv5A1 LYS 343 HB2 -0.11 0.14 -0.22 -0.04 1.87 1.64 2bv5A1 LYS 343 HB3 -0.07 0.05 0.12 -0.04 1.79 1.85 2bv5A1 LYS 343 HG2 -0.55 0.01 0.02 -0.04 1.46 0.90 2bv5A1 LYS 343 HG3 -0.24 -0.13 -0.14 -0.04 1.46 0.91 2bv5A1 LYS 343 HD2 -0.30 -0.01 -0.07 -0.04 1.69 1.28 2bv5A1 LYS 343 HD3 -0.52 0.06 -0.01 -0.04 1.68 1.17 2bv5A1 LYS 343 HE2 -1.71 0.03 0.00 -0.04 2.99 1.27 2bv5A1 LYS 343 HE3 -0.47 -0.04 -0.01 -0.04 2.99 2.42 2bv5A1 VAL 344 H -0.02 0.12 -0.10 -0.55 8.24 7.69 2bv5A1 VAL 344 HA -0.19 0.20 0.41 -0.75 4.13 3.80 2bv5A1 VAL 344 HB -0.22 -0.01 -0.04 -0.04 2.12 1.80 2bv5A1 VAL 344 HG13 -0.83 -0.02 -0.07 -0.04 0.97 0.01 2bv5A1 VAL 344 HG23 -0.07 0.01 -0.12 -0.04 0.95 0.72 2bv5A1 TYR 345 H 0.10 0.40 0.06 -0.55 8.29 8.31 2bv5A1 TYR 345 HA 0.05 0.24 0.97 -0.75 4.56 5.06 2bv5A1 TYR 345 HB2 0.06 -0.09 -0.09 -0.04 3.06 2.90 2bv5A1 TYR 345 HB3 0.06 0.11 0.03 -0.04 2.98 3.14 2bv5A1 TYR 345 HD2 0.08 0.10 -0.17 -0.04 7.15 7.12 2bv5A1 TYR 345 HE2 0.07 -0.06 -0.09 -0.04 6.85 6.73 2bv5A1 ILE 346 H 0.14 0.64 0.09 -0.55 8.25 8.57 2bv5A1 ILE 346 HA 0.04 0.31 0.63 -0.75 4.18 4.41 2bv5A1 ILE 346 HB -0.01 -0.05 -0.06 -0.04 1.89 1.72 2bv5A1 ILE 346 HG12 -0.21 -0.00 -0.13 -0.04 1.49 1.10 2bv5A1 ILE 346 HG13 0.12 0.02 -0.31 -0.04 1.21 1.00 2bv5A1 ILE 346 HG23 -0.14 -0.02 -0.30 -0.04 0.93 0.43 2bv5A1 ILE 346 HD13 -0.01 0.01 -0.15 -0.04 0.88 0.69 2bv5A1 ALA 347 H 0.01 0.59 0.19 -0.55 8.40 8.64 2bv5A1 ALA 347 HA 0.03 0.23 1.01 -0.75 4.34 4.85 2bv5A1 ALA 347 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 2bv5A1 THR 348 H 0.04 0.52 0.37 -0.55 8.28 8.66 2bv5A1 THR 348 HA -0.04 0.22 0.94 -0.75 4.39 4.76 2bv5A1 THR 348 HB -0.07 -0.07 -0.28 -0.04 4.32 3.85 2bv5A1 THR 348 HG23 0.06 0.03 -0.21 -0.04 1.22 1.06 2bv5A1 GLN 349 H -0.04 0.38 0.20 -0.55 8.47 8.47 2bv5A1 GLN 349 HA 0.03 -0.07 0.30 -0.75 4.36 3.86 2bv5A1 GLN 349 HB2 0.02 0.17 0.25 -0.04 2.15 2.55 2bv5A1 GLN 349 HB3 0.02 0.01 0.14 -0.04 2.02 2.14 2bv5A1 GLN 349 HG2 -0.07 0.02 0.12 -0.04 2.40 2.42 2bv5A1 GLN 349 HG3 -0.09 0.12 -0.39 -0.04 2.39 1.99 2bv5A1 GLN 349 HE21 -0.04 0.15 0.12 -0.04 6.97 7.16 2bv5A1 GLN 349 HE22 -0.07 -0.09 0.03 -0.04 7.69 7.51 2bv5A1 GLY 350 H 0.02 0.39 0.20 -0.55 8.43 8.49 2bv5A1 GLY 350 HA2 -0.47 0.01 0.59 -0.51 4.01 3.64 2bv5A1 GLY 350 HA3 -0.04 0.13 0.45 -0.51 4.01 4.04 2bv5A1 PRO 351 HA -0.24 0.02 0.40 -0.51 4.44 4.10 2bv5A1 PRO 351 HB2 -0.32 0.00 -0.05 -0.04 2.28 1.87 2bv5A1 PRO 351 HB3 -0.39 -0.00 -0.11 -0.04 2.02 1.47 2bv5A1 PRO 351 HG2 -1.83 -0.00 0.06 -0.04 2.03 0.22 2bv5A1 PRO 351 HG3 -1.23 0.08 0.06 -0.04 2.03 0.90 2bv5A1 PRO 351 HD2 -0.70 0.02 0.21 -0.04 3.68 3.18 2bv5A1 PRO 351 HD3 -1.15 0.24 0.23 -0.04 3.65 2.93 2bv5A1 ILE 352 H -0.13 0.11 0.13 -0.55 8.25 7.81 2bv5A1 ILE 352 HA -0.09 0.22 0.72 -0.75 4.18 4.28 2bv5A1 ILE 352 HB -0.07 -0.09 0.12 -0.04 1.89 1.81 2bv5A1 ILE 352 HG12 -0.08 0.10 -0.01 -0.04 1.49 1.46 2bv5A1 ILE 352 HG13 -0.07 -0.29 -0.11 -0.04 1.21 0.70 2bv5A1 ILE 352 HG23 -0.10 0.08 -0.11 -0.04 0.93 0.76 2bv5A1 ILE 352 HD13 -0.06 0.04 -0.13 -0.04 0.88 0.69 2bv5A1 VAL 353 H -0.06 0.22 0.11 -0.55 8.24 7.96 2bv5A1 VAL 353 HA -0.04 0.10 0.27 -0.75 4.13 3.70 2bv5A1 VAL 353 HB -0.03 -0.01 0.14 -0.04 2.12 2.17 2bv5A1 VAL 353 HG13 -0.01 0.01 -0.08 -0.04 0.97 0.85 2bv5A1 VAL 353 HG23 -0.03 0.02 0.07 -0.04 0.95 0.96 2bv5A1 SER 354 H -0.04 0.11 -0.21 -0.55 8.46 7.77 2bv5A1 SER 354 HA -0.02 0.09 0.40 -0.75 4.49 4.22 2bv5A1 SER 354 HB2 -0.01 0.02 0.09 -0.04 3.95 4.01 2bv5A1 SER 354 HB3 -0.02 -0.04 0.08 -0.04 3.93 3.90 2bv5A1 THR 355 H -0.07 0.45 -0.39 -0.55 8.28 7.73 2bv5A1 THR 355 HA -0.04 0.21 1.00 -0.75 4.39 4.81 2bv5A1 THR 355 HB -0.07 0.02 0.20 -0.04 4.32 4.43 2bv5A1 THR 355 HG23 -0.03 0.06 -0.08 -0.04 1.22 1.13 2bv5A1 VAL 356 H -0.09 0.38 -0.05 -0.55 8.24 7.94 2bv5A1 VAL 356 HA -0.22 0.07 0.39 -0.75 4.13 3.62 2bv5A1 VAL 356 HB -0.15 0.03 0.11 -0.04 2.12 2.07 2bv5A1 VAL 356 HG13 -0.27 0.00 -0.15 -0.04 0.97 0.51 2bv5A1 VAL 356 HG23 -0.08 0.05 -0.15 -0.04 0.95 0.73 2bv5A1 ALA 357 H -0.11 0.16 -0.15 -0.55 8.40 7.75 2bv5A1 ALA 357 HA -0.10 0.09 0.48 -0.75 4.34 4.04 2bv5A1 ALA 357 HB3 0.07 0.02 0.03 -0.04 1.41 1.49 2bv5A1 ASP 358 H -0.02 0.09 -0.28 -0.55 8.40 7.64 2bv5A1 ASP 358 HA 0.00 0.08 0.43 -0.75 4.63 4.39 2bv5A1 ASP 358 HB2 -0.05 0.10 0.15 -0.04 2.71 2.87 2bv5A1 ASP 358 HB3 -0.05 0.08 0.00 -0.04 2.70 2.68 2bv5A1 PHE 359 H -0.02 0.52 -0.18 -0.55 8.34 8.11 2bv5A1 PHE 359 HA -0.28 0.05 0.42 -0.75 4.62 4.05 2bv5A1 PHE 359 HB2 -0.45 0.03 0.11 -0.04 3.15 2.80 2bv5A1 PHE 359 HB3 -0.61 0.13 0.17 -0.04 3.06 2.71 2bv5A1 PHE 359 HD2 -1.13 0.04 -0.12 -0.04 7.28 6.03 2bv5A1 PHE 359 HE2 -0.76 0.00 -0.14 -0.04 7.38 6.44 2bv5A1 PHE 359 HZ -0.30 -0.03 -0.13 -0.04 7.32 6.82 2bv5A1 TRP 360 H 0.08 0.42 -0.15 -0.55 7.97 7.78 2bv5A1 TRP 360 HA -0.01 0.02 0.40 -0.75 4.62 4.28 2bv5A1 TRP 360 HB2 0.01 0.05 0.12 -0.04 3.23 3.38 2bv5A1 TRP 360 HB3 0.11 -0.01 -0.02 -0.04 3.23 3.26 2bv5A1 TRP 360 HD1 -0.36 0.02 -0.04 -0.04 7.22 6.80 2bv5A1 TRP 360 HE1 0.25 0.43 0.06 -0.04 10.20 10.90 2bv5A1 TRP 360 HE3 0.16 -0.02 -0.05 -0.04 7.59 7.64 2bv5A1 TRP 360 HZ2 0.47 -0.06 -0.09 -0.04 7.44 7.71 2bv5A1 TRP 360 HZ3 0.21 0.04 -0.19 -0.04 7.13 7.16 2bv5A1 TRP 360 HH2 0.27 -0.03 -0.24 -0.04 7.19 7.15 2bv5A1 ARG 361 H 0.14 0.54 -0.20 -0.55 8.46 8.38 2bv5A1 ARG 361 HA 0.17 -0.00 0.51 -0.75 4.34 4.26 2bv5A1 ARG 361 HB2 0.04 0.16 0.17 -0.04 1.90 2.22 2bv5A1 ARG 361 HB3 0.06 -0.05 -0.04 -0.04 1.80 1.73 2bv5A1 ARG 361 HG2 0.07 -0.04 -0.01 -0.04 1.67 1.65 2bv5A1 ARG 361 HG3 0.08 0.11 -0.04 -0.04 1.67 1.78 2bv5A1 ARG 361 HD2 0.05 0.08 -0.16 -0.04 3.22 3.15 2bv5A1 ARG 361 HD3 0.04 -0.12 -0.16 -0.04 3.22 2.94 2bv5A1 MET 362 H -0.09 0.60 -0.19 -0.55 8.47 8.24 2bv5A1 MET 362 HA -0.05 -0.00 0.41 -0.75 4.52 4.12 2bv5A1 MET 362 HB2 -0.19 0.03 0.04 -0.04 2.15 1.99 2bv5A1 MET 362 HB3 -0.40 0.15 0.11 -0.04 2.03 1.86 2bv5A1 MET 362 HG2 -0.23 -0.01 -0.29 -0.04 2.63 2.06 2bv5A1 MET 362 HG3 -0.15 -0.03 -0.07 -0.04 2.56 2.27 2bv5A1 MET 362 HE3 -0.32 -0.00 -0.12 -0.04 2.10 1.61 2bv5A1 VAL 363 H -0.23 0.51 -0.13 -0.55 8.24 7.84 2bv5A1 VAL 363 HA -0.12 0.01 0.31 -0.75 4.13 3.58 2bv5A1 VAL 363 HB 0.25 0.09 0.10 -0.04 2.12 2.52 2bv5A1 VAL 363 HG13 0.28 -0.00 -0.21 -0.04 0.97 0.99 2bv5A1 VAL 363 HG23 -0.68 0.04 -0.08 -0.04 0.95 0.19 2bv5A1 TRP 364 H 0.30 0.50 -0.27 -0.55 7.97 7.95 2bv5A1 TRP 364 HA -0.03 0.05 0.36 -0.75 4.62 4.24 2bv5A1 TRP 364 HB2 0.06 -0.00 0.04 -0.04 3.23 3.28 2bv5A1 TRP 364 HB3 0.02 0.06 0.12 -0.04 3.23 3.38 2bv5A1 TRP 364 HD1 -0.03 0.00 -0.20 -0.04 7.22 6.95 2bv5A1 TRP 364 HE1 -0.04 -0.05 -0.07 -0.04 10.20 10.00 2bv5A1 TRP 364 HE3 0.01 0.01 -0.14 -0.04 7.59 7.43 2bv5A1 TRP 364 HZ2 -0.03 -0.02 -0.02 -0.04 7.44 7.33 2bv5A1 TRP 364 HZ3 -0.01 0.04 -0.26 -0.04 7.13 6.87 2bv5A1 TRP 364 HH2 -0.02 0.03 -0.21 -0.04 7.19 6.95 2bv5A1 GLN 365 H 0.16 0.65 -0.03 -0.55 8.47 8.70 2bv5A1 GLN 365 HA 0.03 -0.04 0.34 -0.75 4.36 3.94 2bv5A1 GLN 365 HB2 0.11 -0.11 0.12 -0.04 2.15 2.23 2bv5A1 GLN 365 HB3 0.05 0.11 0.19 -0.04 2.02 2.33 2bv5A1 GLN 365 HG2 0.06 0.07 -0.32 -0.04 2.40 2.18 2bv5A1 GLN 365 HG3 0.07 -0.08 0.03 -0.04 2.39 2.38 2bv5A1 GLN 365 HE21 0.02 0.37 -0.01 -0.04 6.97 7.31 2bv5A1 GLN 365 HE22 0.06 -0.02 -0.06 -0.04 7.69 7.63 2bv5A1 GLU 366 H -0.01 0.51 -0.33 -0.55 8.60 8.23 2bv5A1 GLU 366 HA 0.10 0.09 0.58 -0.75 4.29 4.30 2bv5A1 GLU 366 HB2 -0.01 0.05 0.02 -0.04 2.09 2.11 2bv5A1 GLU 366 HB3 0.06 -0.02 0.09 -0.04 1.99 2.08 2bv5A1 GLU 366 HG2 0.01 0.01 -0.03 -0.04 2.34 2.29 2bv5A1 GLU 366 HG3 -0.01 -0.08 -0.07 -0.04 2.34 2.15 2bv5A1 HIS 367 H -0.21 0.37 -0.43 -0.55 8.41 7.60 2bv5A1 HIS 367 HA -0.25 0.02 0.29 -0.75 4.63 3.93 2bv5A1 HIS 367 HB2 -0.10 0.16 0.03 -0.04 3.26 3.31 2bv5A1 HIS 367 HB3 -0.14 -0.08 0.21 -0.04 3.20 3.15 2bv5A1 HIS 367 HD2 -0.21 -0.06 0.02 -0.04 6.97 6.68 2bv5A1 HIS 367 HE1 -0.14 -0.05 0.00 -0.04 7.75 7.52 2bv5A1 THR 368 H -0.02 0.26 -0.19 -0.55 8.28 7.78 2bv5A1 THR 368 HA 0.02 0.25 0.28 -0.75 4.39 4.19 2bv5A1 THR 368 HB -0.01 -0.11 0.11 -0.04 4.32 4.26 2bv5A1 THR 368 HG23 0.02 -0.04 -0.06 -0.04 1.22 1.10 2bv5A1 PRO 369 HA 0.06 0.23 0.78 -0.51 4.44 5.00 2bv5A1 PRO 369 HB2 0.05 -0.09 0.02 -0.04 2.28 2.22 2bv5A1 PRO 369 HB3 0.04 0.07 0.13 -0.04 2.02 2.21 2bv5A1 PRO 369 HG2 0.04 -0.06 -0.00 -0.04 2.03 1.96 2bv5A1 PRO 369 HG3 0.02 0.01 0.08 -0.04 2.03 2.10 2bv5A1 PRO 369 HD2 0.03 0.23 0.02 -0.04 3.68 3.91 2bv5A1 PRO 369 HD3 0.02 0.26 0.17 -0.04 3.65 4.07 2bv5A1 ILE 370 H 0.07 0.33 -0.01 -0.55 8.25 8.09 2bv5A1 ILE 370 HA 0.13 0.24 0.99 -0.75 4.18 4.79 2bv5A1 ILE 370 HB 0.08 -0.00 0.05 -0.04 1.89 1.97 2bv5A1 ILE 370 HG12 0.17 -0.04 -0.08 -0.04 1.49 1.51 2bv5A1 ILE 370 HG13 0.09 -0.00 -0.65 -0.04 1.21 0.61 2bv5A1 ILE 370 HG23 0.15 -0.03 -0.18 -0.04 0.93 0.83 2bv5A1 ILE 370 HD13 0.05 0.01 -0.21 -0.04 0.88 0.70 2bv5A1 ILE 371 H 0.14 0.63 0.39 -0.55 8.25 8.86 2bv5A1 ILE 371 HA 0.08 0.33 0.90 -0.75 4.18 4.73 2bv5A1 ILE 371 HB 0.26 -0.11 0.08 -0.04 1.89 2.08 2bv5A1 ILE 371 HG12 0.12 0.04 -0.06 -0.04 1.49 1.55 2bv5A1 ILE 371 HG13 0.16 -0.00 -0.35 -0.04 1.21 0.98 2bv5A1 ILE 371 HG23 0.28 -0.02 -0.26 -0.04 0.93 0.89 2bv5A1 ILE 371 HD13 0.32 -0.01 -0.21 -0.04 0.88 0.94 2bv5A1 VAL 372 H -0.07 0.87 0.33 -0.55 8.24 8.83 2bv5A1 VAL 372 HA -0.18 0.18 1.00 -0.75 4.13 4.37 2bv5A1 VAL 372 HB -0.51 -0.04 0.18 -0.04 2.12 1.71 2bv5A1 VAL 372 HG13 -0.85 -0.03 -0.14 -0.04 0.97 -0.09 2bv5A1 VAL 372 HG23 -0.31 0.02 -0.17 -0.04 0.95 0.44 2bv5A1 MET 373 H -0.23 0.81 0.35 -0.55 8.47 8.85 2bv5A1 MET 373 HA -0.76 0.26 0.87 -0.75 4.52 4.14 2bv5A1 MET 373 HB2 -0.26 0.02 -0.04 -0.04 2.15 1.82 2bv5A1 MET 373 HB3 -0.30 0.00 0.19 -0.04 2.03 1.88 2bv5A1 MET 373 HG2 -0.11 -0.09 -0.21 -0.04 2.63 2.18 2bv5A1 MET 373 HG3 -0.25 0.07 -0.08 -0.04 2.56 2.26 2bv5A1 MET 373 HE3 -0.20 0.00 -0.16 -0.04 2.10 1.70 2bv5A1 ILE 374 H -0.24 0.70 0.06 -0.55 8.25 8.22 2bv5A1 ILE 374 HA 0.25 0.16 0.86 -0.75 4.18 4.70 2bv5A1 ILE 374 HB -0.19 -0.05 0.14 -0.04 1.89 1.75 2bv5A1 ILE 374 HG12 -0.16 0.00 -0.23 -0.04 1.49 1.06 2bv5A1 ILE 374 HG13 -0.25 0.07 -0.38 -0.04 1.21 0.60 2bv5A1 ILE 374 HG23 0.02 -0.03 -0.06 -0.04 0.93 0.81 2bv5A1 ILE 374 HD13 -0.23 -0.03 -0.19 -0.04 0.88 0.39 2bv5A1 THR 375 H 0.41 0.47 0.02 -0.55 8.28 8.63 2bv5A1 THR 375 HA 0.15 0.07 0.83 -0.75 4.39 4.70 2bv5A1 THR 375 HB 0.30 -0.02 -0.09 -0.04 4.32 4.46 2bv5A1 THR 375 HG23 0.22 0.04 -0.24 -0.04 1.22 1.20 2bv5A1 ASN 376 H 0.20 0.10 0.12 -0.55 8.53 8.40 2bv5A1 ASN 376 HA 0.13 0.16 0.66 -0.75 4.76 4.95 2bv5A1 ASN 376 HB2 0.14 -0.05 0.09 -0.04 2.88 3.03 2bv5A1 ASN 376 HB3 0.09 -0.05 0.15 -0.04 2.79 2.94 2bv5A1 ASN 376 HD21 0.26 0.49 0.03 -0.04 7.03 7.77 2bv5A1 ASN 376 HD22 0.16 -0.09 0.00 -0.04 7.74 7.77 2bv5A1 ILE 377 H 0.03 0.22 0.20 -0.55 8.25 8.15 2bv5A1 ILE 377 HA 0.37 0.15 0.37 -0.75 4.18 4.31 2bv5A1 ILE 377 HB 0.00 -0.03 0.15 -0.04 1.89 1.97 2bv5A1 ILE 377 HG12 -0.12 0.04 0.03 -0.04 1.49 1.39 2bv5A1 ILE 377 HG13 -0.16 0.05 0.02 -0.04 1.21 1.08 2bv5A1 ILE 377 HG23 0.10 0.02 -0.12 -0.04 0.93 0.88 2bv5A1 ILE 377 HD13 -0.31 -0.00 0.08 -0.04 0.88 0.61 2bv5A1 GLU 378 H 0.08 0.08 -0.12 -0.55 8.60 8.10 2bv5A1 GLU 378 HA 0.07 0.12 0.45 -0.75 4.29 4.18 2bv5A1 GLU 378 HB2 0.06 0.04 -0.02 -0.04 2.09 2.13 2bv5A1 GLU 378 HB3 0.05 0.04 0.10 -0.04 1.99 2.14 2bv5A1 GLU 378 HG2 0.09 -0.09 -0.03 -0.04 2.34 2.27 2bv5A1 GLU 378 HG3 0.06 0.05 -0.00 -0.04 2.34 2.41 2bv5A1 GLU 379 H 0.15 0.39 -0.62 -0.55 8.60 7.98 2bv5A1 GLU 379 HA 0.09 0.13 0.65 -0.75 4.29 4.40 2bv5A1 GLU 379 HB2 0.15 0.16 0.07 -0.04 2.09 2.43 2bv5A1 GLU 379 HB3 0.10 -0.04 0.19 -0.04 1.99 2.21 2bv5A1 GLU 379 HG2 0.10 0.05 -0.05 -0.04 2.34 2.40 2bv5A1 GLU 379 HG3 0.12 -0.12 -0.08 -0.04 2.34 2.22 2bv5A1 MET 380 H 0.15 0.41 -0.30 -0.55 8.47 8.18 2bv5A1 MET 380 HA 0.10 0.11 0.32 -0.75 4.52 4.30 2bv5A1 MET 380 HB2 0.15 0.07 0.08 -0.04 2.15 2.41 2bv5A1 MET 380 HB3 0.08 -0.01 0.07 -0.04 2.03 2.13 2bv5A1 MET 380 HG2 0.39 0.03 0.02 -0.04 2.63 3.03 2bv5A1 MET 380 HG3 0.43 -0.04 -0.00 -0.04 2.56 2.90 2bv5A1 MET 380 HE3 -0.13 0.00 -0.14 -0.04 2.10 1.79 2bv5A1 ASN 381 H 0.06 0.08 -0.41 -0.55 8.53 7.71 2bv5A1 ASN 381 HA 0.02 0.16 0.74 -0.75 4.76 4.92 2bv5A1 GLU 382 H 0.05 0.14 -0.08 -0.55 8.60 8.16 2bv5A1 GLU 382 HA 0.02 0.20 0.90 -0.75 4.29 4.66 2bv5A1 LYS 383 H 0.07 0.66 0.27 -0.55 8.42 8.86 2bv5A1 LYS 383 HA 0.07 0.06 0.02 -0.75 4.32 3.71 2bv5A1 CYS 384 H 0.04 0.22 -0.19 -0.55 8.50 8.03 2bv5A1 CYS 384 HA -0.00 0.18 0.46 -0.75 4.58 4.46 2bv5A1 CYS 384 HB2 0.12 0.08 -0.33 -0.04 2.97 2.79 2bv5A1 CYS 384 HB3 0.08 -0.11 -0.18 -0.04 2.97 2.72 2bv5A1 THR 385 H -0.06 0.62 0.08 -0.55 8.28 8.37 2bv5A1 THR 385 HA -0.08 0.14 0.79 -0.75 4.39 4.49 2bv5A1 THR 385 HB -0.08 0.03 -0.26 -0.04 4.32 3.97 2bv5A1 THR 385 HG23 -0.09 0.01 -0.20 -0.04 1.22 0.90 2bv5A1 GLU 386 H -0.24 0.17 0.06 -0.55 8.60 8.04 2bv5A1 GLU 386 HA -1.06 -0.01 0.39 -0.75 4.29 2.85 2bv5A1 GLU 386 HB2 -0.48 0.01 0.08 -0.04 2.09 1.66 2bv5A1 GLU 386 HB3 -0.45 -0.01 0.12 -0.04 1.99 1.61 2bv5A1 GLU 386 HG2 -1.36 0.14 -0.24 -0.04 2.34 0.83 2bv5A1 GLU 386 HG3 -2.37 -0.04 -0.07 -0.04 2.34 -0.18 2bv5A1 TYR 387 H -1.06 0.07 0.04 -0.55 8.29 6.79 2bv5A1 TYR 387 HA -0.09 0.16 0.55 -0.75 4.56 4.42 2bv5A1 TYR 387 HB2 -0.03 -0.02 0.07 -0.04 3.06 3.04 2bv5A1 TYR 387 HB3 -0.26 0.04 -0.11 -0.04 2.98 2.62 2bv5A1 TYR 387 HD2 -0.10 0.17 0.04 -0.04 7.15 7.23 2bv5A1 TYR 387 HE2 -0.05 -0.01 -0.26 -0.04 6.85 6.49 2bv5A1 TRP 388 H -0.91 -0.02 -0.17 -0.55 7.97 6.32 2bv5A1 TRP 388 HA 0.30 0.20 0.73 -0.75 4.62 5.10 2bv5A1 TRP 388 HB2 -0.01 0.10 0.01 -0.04 3.23 3.29 2bv5A1 TRP 388 HB3 -0.10 -0.02 0.22 -0.04 3.23 3.29 2bv5A1 TRP 388 HD1 -0.05 0.31 -0.31 -0.04 7.22 7.13 2bv5A1 TRP 388 HE1 0.00 -0.02 -0.14 -0.04 10.20 10.00 2bv5A1 TRP 388 HE3 -1.67 0.03 -0.96 -0.04 7.59 4.94 2bv5A1 TRP 388 HZ2 -0.50 -0.01 -0.08 -0.04 7.44 6.81 2bv5A1 TRP 388 HZ3 -0.99 0.08 -0.11 -0.04 7.13 6.07 2bv5A1 TRP 388 HH2 -1.32 0.02 -0.11 -0.04 7.19 5.74 2bv5A1 PRO 389 HA -0.04 0.14 0.57 -0.51 4.44 4.60 2bv5A1 PRO 389 HB2 0.00 -0.24 -0.30 -0.04 2.28 1.70 2bv5A1 PRO 389 HB3 -0.03 0.08 -0.29 -0.04 2.02 1.75 2bv5A1 PRO 389 HG2 0.04 0.06 -0.43 -0.04 2.03 1.66 2bv5A1 PRO 389 HG3 -0.05 0.17 -0.10 -0.04 2.03 2.01 2bv5A1 PRO 389 HD2 0.21 0.09 -0.01 -0.04 3.68 3.93 2bv5A1 PRO 389 HD3 0.07 0.18 0.05 -0.04 3.65 3.91 2bv5A1 GLU 390 H 0.00 0.12 0.07 -0.55 8.60 8.25 2bv5A1 GLU 390 HA 0.12 0.11 0.54 -0.75 4.29 4.31 2bv5A1 GLU 391 H 0.02 -0.07 -0.05 -0.55 8.60 7.95 2bv5A1 GLU 391 HA 0.04 0.32 0.88 -0.75 4.29 4.77 2bv5A1 GLN 392 H -0.02 0.11 0.20 -0.55 8.47 8.22 2bv5A1 GLN 392 HA -0.05 0.44 1.06 -0.75 4.36 5.05 2bv5A1 GLN 392 HB2 -0.03 -0.01 -0.27 -0.04 2.15 1.80 2bv5A1 GLN 392 HB3 -0.05 -0.07 -0.01 -0.04 2.02 1.85 2bv5A1 GLN 392 HG2 -0.09 -0.03 -0.13 -0.04 2.40 2.11 2bv5A1 GLN 392 HG3 -0.07 0.14 -0.05 -0.04 2.39 2.37 2bv5A1 GLN 392 HE21 -0.03 -0.02 -0.09 -0.04 6.97 6.79 2bv5A1 GLN 392 HE22 -0.04 0.05 -0.12 -0.04 7.69 7.54 2bv5A1 VAL 393 H -0.13 0.78 0.41 -0.55 8.24 8.76 2bv5A1 VAL 393 HA -0.18 0.06 0.52 -0.75 4.13 3.78 2bv5A1 VAL 393 HB -0.12 -0.01 -0.08 -0.04 2.12 1.86 2bv5A1 VAL 393 HG13 -0.10 0.02 -0.16 -0.04 0.97 0.68 2bv5A1 VAL 393 HG23 -0.45 0.03 0.03 -0.04 0.95 0.51 2bv5A1 ALA 394 H -0.35 0.22 0.19 -0.55 8.40 7.92 2bv5A1 ALA 394 HA -0.25 0.34 1.03 -0.75 4.34 4.71 2bv5A1 ALA 394 HB3 -0.17 -0.02 -0.09 -0.04 1.41 1.09 2bv5A1 TYR 395 H -0.09 0.73 0.22 -0.55 8.29 8.60 2bv5A1 TYR 395 HA -0.04 0.08 0.65 -0.75 4.56 4.49 2bv5A1 TYR 395 HB2 0.01 0.08 0.12 -0.04 3.06 3.24 2bv5A1 TYR 395 HB3 0.06 -0.03 0.06 -0.04 2.98 3.04 2bv5A1 TYR 395 HD2 -0.15 -0.00 -0.05 -0.04 7.15 6.92 2bv5A1 TYR 395 HE2 0.02 0.04 -0.08 -0.04 6.85 6.80 2bv5A1 ASP 396 H 0.04 0.15 0.07 -0.55 8.40 8.11 2bv5A1 ASP 396 HA -0.00 0.02 0.30 -0.75 4.63 4.20 2bv5A1 ASP 396 HB2 0.05 0.17 -0.29 -0.04 2.71 2.60 2bv5A1 ASP 396 HB3 0.01 0.04 0.14 -0.04 2.70 2.85 2bv5A1 GLY 397 H -0.09 0.01 -0.31 -0.55 8.43 7.50 2bv5A1 GLY 397 HA2 -0.13 -0.04 0.25 -0.51 4.01 3.58 2bv5A1 GLY 397 HA3 -0.15 0.15 0.59 -0.51 4.01 4.10 2bv5A1 VAL 398 H -0.16 0.46 -0.34 -0.55 8.24 7.65 2bv5A1 VAL 398 HA -0.44 0.30 1.03 -0.75 4.13 4.26 2bv5A1 VAL 398 HB -0.29 0.02 -0.11 -0.04 2.12 1.70 2bv5A1 VAL 398 HG13 -0.96 0.01 -0.17 -0.04 0.97 -0.19 2bv5A1 VAL 398 HG23 -0.02 0.03 -0.00 -0.04 0.95 0.92 2bv5A1 GLU 399 H -0.22 0.94 0.34 -0.55 8.60 9.11 2bv5A1 GLU 399 HA -0.19 0.05 0.91 -0.75 4.29 4.31 2bv5A1 GLU 399 HB2 -0.13 -0.06 0.04 -0.04 2.09 1.89 2bv5A1 GLU 399 HB3 -0.12 0.02 0.20 -0.04 1.99 2.05 2bv5A1 GLU 399 HG2 -0.11 0.06 -0.34 -0.04 2.34 1.92 2bv5A1 GLU 399 HG3 -0.12 -0.07 -0.14 -0.04 2.34 1.97 2bv5A1 ILE 400 H -0.24 0.79 0.48 -0.55 8.25 8.73 2bv5A1 ILE 400 HA -0.18 0.26 0.95 -0.75 4.18 4.45 2bv5A1 ILE 400 HB -0.40 -0.07 0.17 -0.04 1.89 1.55 2bv5A1 ILE 400 HG12 -1.99 0.01 -0.09 -0.04 1.49 -0.63 2bv5A1 ILE 400 HG13 -0.55 0.03 -0.27 -0.04 1.21 0.38 2bv5A1 ILE 400 HG23 -0.27 -0.01 -0.21 -0.04 0.93 0.40 2bv5A1 ILE 400 HD13 -0.76 0.01 -0.04 -0.04 0.88 0.06 2bv5A1 THR 401 H -0.05 0.78 0.36 -0.55 8.28 8.83 2bv5A1 THR 401 HA -0.03 0.24 1.14 -0.75 4.39 4.99 2bv5A1 THR 401 HB -0.01 -0.07 0.15 -0.04 4.32 4.36 2bv5A1 THR 401 HG23 -0.01 0.00 -0.14 -0.04 1.22 1.03 2bv5A1 VAL 402 H 0.02 0.68 0.18 -0.55 8.24 8.58 2bv5A1 VAL 402 HA 0.04 0.08 0.87 -0.75 4.13 4.36 2bv5A1 VAL 402 HB 0.07 0.09 0.03 -0.04 2.12 2.27 2bv5A1 VAL 402 HG13 0.05 -0.03 -0.17 -0.04 0.97 0.77 2bv5A1 VAL 402 HG23 0.13 0.01 -0.14 -0.04 0.95 0.92 2bv5A1 GLN 403 H 0.02 0.65 0.44 -0.55 8.47 9.03 2bv5A1 GLN 403 HA 0.02 0.09 0.60 -0.75 4.36 4.31 2bv5A1 GLN 403 HB2 0.02 0.08 0.02 -0.04 2.15 2.23 2bv5A1 GLN 403 HB3 0.02 -0.06 0.02 -0.04 2.02 1.95 2bv5A1 GLN 403 HG2 0.02 -0.03 -0.09 -0.04 2.40 2.26 2bv5A1 GLN 403 HG3 0.02 0.05 -0.04 -0.04 2.39 2.39 2bv5A1 GLN 403 HE21 0.02 -0.00 -0.07 -0.04 6.97 6.89 2bv5A1 GLN 403 HE22 0.02 -0.02 -0.06 -0.04 7.69 7.59 2bv5A1 LYS 404 H 0.01 0.35 0.21 -0.55 8.42 8.43 2bv5A1 LYS 404 HA 0.01 0.09 0.58 -0.75 4.32 4.25 2bv5A1 LYS 404 HB2 0.01 0.14 -0.22 -0.04 1.87 1.75 2bv5A1 LYS 404 HB3 -0.00 -0.09 -0.01 -0.04 1.79 1.65 2bv5A1 LYS 404 HG2 -0.01 -0.02 -0.27 -0.04 1.46 1.12 2bv5A1 LYS 404 HG3 0.00 0.01 0.10 -0.04 1.46 1.53 2bv5A1 LYS 404 HD2 0.01 0.03 -0.02 -0.04 1.69 1.67 2bv5A1 LYS 404 HD3 0.01 -0.03 -0.07 -0.04 1.68 1.54 2bv5A1 LYS 404 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.88 2bv5A1 LYS 404 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 2bv5A1 VAL 405 H -0.02 0.23 0.17 -0.55 8.24 8.07 2bv5A1 VAL 405 HA -0.08 0.25 0.99 -0.75 4.13 4.54 2bv5A1 VAL 405 HB -0.08 -0.03 0.11 -0.04 2.12 2.08 2bv5A1 VAL 405 HG13 -0.33 -0.02 -0.17 -0.04 0.97 0.41 2bv5A1 VAL 405 HG23 0.03 0.02 -0.11 -0.04 0.95 0.84 2bv5A1 ILE 406 H -0.12 0.86 0.27 -0.55 8.25 8.71 2bv5A1 ILE 406 HA -0.08 0.15 0.95 -0.75 4.18 4.46 2bv5A1 ILE 406 HB -0.01 0.00 0.21 -0.04 1.89 2.05 2bv5A1 ILE 406 HG12 -0.00 0.03 -0.06 -0.04 1.49 1.41 2bv5A1 ILE 406 HG13 -0.03 -0.07 -0.38 -0.04 1.21 0.69 2bv5A1 ILE 406 HG23 0.02 -0.01 -0.14 -0.04 0.93 0.76 2bv5A1 ILE 406 HD13 0.01 0.01 -0.07 -0.04 0.88 0.78 2bv5A1 HIS 407 H -0.03 0.20 0.12 -0.55 8.41 8.15 2bv5A1 HIS 407 HA -0.04 0.00 0.85 -0.75 4.63 4.68 2bv5A1 HIS 407 HB2 -0.03 0.00 0.14 -0.04 3.26 3.34 2bv5A1 HIS 407 HB3 -0.06 0.00 0.01 -0.04 3.20 3.11 2bv5A1 HIS 407 HD2 0.00 0.03 0.02 -0.04 6.97 6.97 2bv5A1 HIS 407 HE1 0.04 0.01 -0.06 -0.04 7.75 7.70 2bv5A1 THR 408 H -0.12 0.72 0.44 -0.55 8.28 8.77 2bv5A1 THR 408 HA -0.08 0.21 0.91 -0.75 4.39 4.67 2bv5A1 THR 408 HB -0.20 -0.08 0.17 -0.04 4.32 4.17 2bv5A1 THR 408 HG23 -0.15 0.04 -0.16 -0.04 1.22 0.91 2bv5A1 GLU 409 H -0.09 0.16 0.15 -0.55 8.60 8.27 2bv5A1 GLU 409 HA -0.07 0.11 0.40 -0.75 4.29 3.97 2bv5A1 GLU 409 HB2 -0.04 0.02 0.14 -0.04 2.09 2.16 2bv5A1 GLU 409 HB3 -0.03 -0.02 0.10 -0.04 1.99 2.00 2bv5A1 GLU 409 HG2 -0.03 0.00 -0.09 -0.04 2.34 2.19 2bv5A1 GLU 409 HG3 -0.04 0.01 0.07 -0.04 2.34 2.34 2bv5A1 ASP 410 H -0.10 0.04 -0.12 -0.55 8.40 7.67 2bv5A1 ASP 410 HA 0.01 0.19 0.70 -0.75 4.63 4.77 2bv5A1 ASP 410 HB2 0.44 0.01 0.00 -0.04 2.71 3.12 2bv5A1 ASP 410 HB3 0.45 0.05 0.13 -0.04 2.70 3.29 2bv5A1 TYR 411 H -0.29 0.20 -0.21 -0.55 8.29 7.44 2bv5A1 TYR 411 HA -0.02 0.09 0.47 -0.75 4.56 4.35 2bv5A1 TYR 411 HB2 0.20 0.05 -0.11 -0.04 3.06 3.16 2bv5A1 TYR 411 HB3 0.28 0.13 -0.02 -0.04 2.98 3.33 2bv5A1 TYR 411 HD2 0.13 0.04 -0.50 -0.04 7.15 6.78 2bv5A1 TYR 411 HE2 -0.08 0.03 -0.14 -0.04 6.85 6.62 2bv5A1 ARG 412 H 0.14 0.64 0.35 -0.55 8.46 9.03 2bv5A1 ARG 412 HA 0.03 0.17 1.09 -0.75 4.34 4.88 2bv5A1 ARG 412 HB2 0.03 0.04 -0.04 -0.04 1.90 1.89 2bv5A1 ARG 412 HB3 0.08 -0.05 0.09 -0.04 1.80 1.88 2bv5A1 ARG 412 HG2 -0.00 0.09 0.27 -0.04 1.67 1.99 2bv5A1 ARG 412 HG3 0.05 0.01 0.02 -0.04 1.67 1.71 2bv5A1 ARG 412 HD2 -0.12 -0.01 -0.08 -0.04 3.22 2.98 2bv5A1 ARG 412 HD3 -0.49 0.01 -0.03 -0.04 3.22 2.66 2bv5A1 LEU 413 H 0.03 0.72 0.32 -0.55 8.37 8.89 2bv5A1 LEU 413 HA -0.15 0.36 1.03 -0.75 4.35 4.83 2bv5A1 LEU 413 HB2 -0.01 -0.04 -0.05 -0.04 1.64 1.50 2bv5A1 LEU 413 HB3 0.04 -0.02 0.17 -0.04 1.64 1.79 2bv5A1 LEU 413 HG -0.14 -0.04 -0.37 -0.04 1.64 1.05 2bv5A1 LEU 413 HD13 -0.85 0.04 -0.14 -0.04 0.93 -0.07 2bv5A1 LEU 413 HD23 -0.05 -0.01 -0.09 -0.04 0.89 0.71 2bv5A1 ARG 414 H -0.07 0.68 0.36 -0.55 8.46 8.88 2bv5A1 ARG 414 HA -0.05 0.29 1.14 -0.75 4.34 4.97 2bv5A1 ARG 414 HB2 -0.06 -0.03 0.19 -0.04 1.90 1.96 2bv5A1 ARG 414 HB3 -0.05 0.05 -0.02 -0.04 1.80 1.74 2bv5A1 ARG 414 HG2 -0.05 0.05 0.01 -0.04 1.67 1.63 2bv5A1 ARG 414 HG3 -0.06 -0.11 -0.18 -0.04 1.67 1.28 2bv5A1 ARG 414 HD2 -0.65 -0.03 -0.06 -0.04 3.22 2.44 2bv5A1 ARG 414 HD3 -0.43 0.04 -0.06 -0.04 3.22 2.72 2bv5A1 LEU 415 H -0.02 0.50 0.30 -0.55 8.37 8.60 2bv5A1 LEU 415 HA 0.00 0.23 0.98 -0.75 4.35 4.81 2bv5A1 LEU 415 HB2 0.01 -0.10 0.18 -0.04 1.64 1.68 2bv5A1 LEU 415 HB3 0.01 0.06 0.06 -0.04 1.64 1.73 2bv5A1 LEU 415 HG -0.02 -0.02 -0.06 -0.04 1.64 1.50 2bv5A1 LEU 415 HD13 0.01 -0.00 -0.05 -0.04 0.93 0.85 2bv5A1 LEU 415 HD23 -0.03 0.02 -0.11 -0.04 0.89 0.73 2bv5A1 ILE 416 H 0.06 0.77 0.42 -0.55 8.25 8.95 2bv5A1 ILE 416 HA 0.05 0.17 1.12 -0.75 4.18 4.76 2bv5A1 ILE 416 HB 0.14 0.06 -0.02 -0.04 1.89 2.03 2bv5A1 ILE 416 HG12 0.07 0.01 -0.20 -0.04 1.49 1.33 2bv5A1 ILE 416 HG13 0.05 -0.13 -0.61 -0.04 1.21 0.48 2bv5A1 ILE 416 HG23 0.09 0.00 -0.28 -0.04 0.93 0.71 2bv5A1 ILE 416 HD13 0.16 -0.01 -0.18 -0.04 0.88 0.81 2bv5A1 SER 417 H 0.03 0.65 0.42 -0.55 8.46 9.01 2bv5A1 SER 417 HA 0.07 0.32 1.08 -0.75 4.49 5.21 2bv5A1 SER 417 HB2 0.04 -0.04 0.03 -0.04 3.95 3.93 2bv5A1 SER 417 HB3 0.02 -0.06 0.13 -0.04 3.93 3.98 2bv5A1 LEU 418 H 0.13 0.77 0.31 -0.55 8.37 9.04 2bv5A1 LEU 418 HA 0.04 0.28 0.98 -0.75 4.35 4.89 2bv5A1 LEU 418 HB2 0.34 0.02 0.09 -0.04 1.64 2.05 2bv5A1 LEU 418 HB3 0.49 -0.01 -0.12 -0.04 1.64 1.96 2bv5A1 LEU 418 HG 0.20 -0.03 -0.16 -0.04 1.64 1.61 2bv5A1 LEU 418 HD13 0.18 0.03 -0.48 -0.04 0.93 0.61 2bv5A1 LEU 418 HD23 0.38 0.02 -0.22 -0.04 0.89 1.03 2bv5A1 LYS 419 H -0.05 0.66 0.31 -0.55 8.42 8.78 2bv5A1 LYS 419 HA 0.09 0.34 1.05 -0.75 4.32 5.04 2bv5A1 SER 420 H -0.08 0.61 0.07 -0.55 8.46 8.51 2bv5A1 SER 420 HA -0.31 0.18 0.78 -0.75 4.49 4.39 2bv5A1 SER 420 HB2 -1.40 -0.06 -0.16 -0.04 3.95 2.29 2bv5A1 SER 420 HB3 -1.22 -0.03 0.09 -0.04 3.93 2.72 2bv5A1 GLY 421 H -0.11 0.15 0.13 -0.55 8.43 8.05 2bv5A1 GLY 421 HA2 -0.03 0.01 0.34 -0.51 4.01 3.82 2bv5A1 GLY 421 HA3 -0.00 0.06 0.68 -0.51 4.01 4.23 2bv5A1 THR 422 H 0.04 0.11 0.21 -0.55 8.28 8.09 2bv5A1 THR 422 HA 0.02 0.14 0.70 -0.75 4.39 4.50 2bv5A1 GLU 423 H 0.11 0.15 -0.03 -0.55 8.60 8.29 2bv5A1 GLU 423 HA 0.10 0.12 0.48 -0.75 4.29 4.23 2bv5A1 GLU 423 HB2 0.14 0.06 0.08 -0.04 2.09 2.32 2bv5A1 GLU 423 HB3 0.13 -0.08 0.06 -0.04 1.99 2.06 2bv5A1 GLU 423 HG2 0.30 -0.02 0.13 -0.04 2.34 2.71 2bv5A1 GLU 423 HG3 0.60 0.03 -0.06 -0.04 2.34 2.86 2bv5A1 GLU 424 H 0.11 0.21 0.23 -0.55 8.60 8.61 2bv5A1 GLU 424 HA 0.20 0.35 1.05 -0.75 4.29 5.13 2bv5A1 GLU 424 HB2 0.07 0.01 -0.13 -0.04 2.09 2.00 2bv5A1 GLU 424 HB3 0.07 -0.05 0.08 -0.04 1.99 2.04 2bv5A1 ARG 425 H 0.19 0.64 0.39 -0.55 8.46 9.13 2bv5A1 ARG 425 HA 0.05 0.13 0.96 -0.75 4.34 4.72 2bv5A1 ARG 425 HB2 0.07 -0.02 0.00 -0.04 1.90 1.91 2bv5A1 ARG 425 HB3 -0.01 0.14 0.10 -0.04 1.80 1.98 2bv5A1 ARG 425 HG2 -0.10 0.03 -0.07 -0.04 1.67 1.49 2bv5A1 ARG 425 HG3 -0.03 -0.15 -0.47 -0.04 1.67 0.98 2bv5A1 ARG 425 HD2 -0.83 -0.03 -0.09 -0.04 3.22 2.24 2bv5A1 ARG 425 HD3 -0.42 0.10 -0.04 -0.04 3.22 2.82 2bv5A1 GLY 426 H 0.05 0.14 0.21 -0.55 8.43 8.27 2bv5A1 GLY 426 HA2 0.07 0.22 0.95 -0.51 4.01 4.74 2bv5A1 GLY 426 HA3 0.06 -0.03 0.38 -0.51 4.01 3.90 2bv5A1 LEU 427 H 0.08 0.42 0.36 -0.55 8.37 8.69 2bv5A1 LEU 427 HA 0.11 0.30 0.66 -0.75 4.35 4.66 2bv5A1 LEU 427 HB2 0.19 0.18 -0.22 -0.04 1.64 1.74 2bv5A1 LEU 427 HB3 0.19 -0.11 -0.13 -0.04 1.64 1.54 2bv5A1 LEU 427 HG 0.23 -0.10 -0.52 -0.04 1.64 1.21 2bv5A1 LEU 427 HD13 0.18 0.06 -0.38 -0.04 0.93 0.75 2bv5A1 LEU 427 HD23 0.50 -0.03 -0.25 -0.04 0.89 1.07 2bv5A1 LYS 428 H 0.10 0.75 0.30 -0.55 8.42 9.02 2bv5A1 LYS 428 HA -0.01 0.23 1.05 -0.75 4.32 4.83 2bv5A1 LYS 428 HB2 0.12 0.06 0.24 -0.04 1.87 2.24 2bv5A1 LYS 428 HB3 -0.18 -0.08 0.00 -0.04 1.79 1.49 2bv5A1 LYS 428 HG2 -0.01 -0.03 0.00 -0.04 1.46 1.38 2bv5A1 LYS 428 HG3 0.05 0.04 -0.11 -0.04 1.46 1.40 2bv5A1 LYS 428 HD2 0.13 0.05 -0.03 -0.04 1.69 1.80 2bv5A1 LYS 428 HD3 0.08 -0.08 -0.04 -0.04 1.68 1.60 2bv5A1 LYS 428 HE2 0.04 -0.05 -0.04 -0.04 2.99 2.89 2bv5A1 LYS 428 HE3 0.05 0.07 -0.05 -0.04 2.99 3.02 2bv5A1 HIS 429 H 0.00 0.69 0.28 -0.55 8.41 8.84 2bv5A1 HIS 429 HA 0.03 0.18 0.95 -0.75 4.63 5.04 2bv5A1 HIS 429 HB2 0.05 0.04 -0.08 -0.04 3.26 3.24 2bv5A1 HIS 429 HB3 -0.14 -0.08 0.22 -0.04 3.20 3.16 2bv5A1 HIS 429 HD2 0.18 0.04 -0.17 -0.04 6.97 6.98 2bv5A1 HIS 429 HE1 -1.28 -0.05 -0.10 -0.04 7.75 6.28 2bv5A1 TYR 430 H -0.04 0.88 0.35 -0.55 8.29 8.92 2bv5A1 TYR 430 HA -0.05 0.14 0.92 -0.75 4.56 4.82 2bv5A1 TYR 430 HB2 -0.21 0.08 0.26 -0.04 3.06 3.16 2bv5A1 TYR 430 HB3 -0.20 -0.07 -0.03 -0.04 2.98 2.63 2bv5A1 TYR 430 HD2 -0.47 0.06 -0.10 -0.04 7.15 6.59 2bv5A1 TYR 430 HE2 -0.22 0.02 -0.11 -0.04 6.85 6.50 2bv5A1 TRP 431 H 0.22 0.70 0.31 -0.55 7.97 8.66 2bv5A1 TRP 431 HA -0.12 0.24 1.05 -0.75 4.62 5.03 2bv5A1 TRP 431 HB2 -0.20 0.02 -0.03 -0.04 3.23 2.97 2bv5A1 TRP 431 HB3 -0.04 -0.04 0.24 -0.04 3.23 3.35 2bv5A1 TRP 431 HD1 0.04 0.16 -0.01 -0.04 7.22 7.37 2bv5A1 TRP 431 HE1 0.12 0.42 -0.06 -0.04 10.20 10.63 2bv5A1 TRP 431 HE3 -0.07 0.01 -0.05 -0.04 7.59 7.44 2bv5A1 TRP 431 HZ2 0.19 -0.02 -0.18 -0.04 7.44 7.38 2bv5A1 TRP 431 HZ3 0.35 0.01 -0.06 -0.04 7.13 7.38 2bv5A1 TRP 431 HH2 0.26 -0.01 -0.05 -0.04 7.19 7.35 2bv5A1 PHE 432 H 0.44 0.77 0.34 -0.55 8.34 9.33 2bv5A1 PHE 432 HA 0.14 0.13 0.86 -0.75 4.62 4.99 2bv5A1 PHE 432 HB2 0.11 0.03 0.04 -0.04 3.15 3.28 2bv5A1 PHE 432 HB3 0.14 0.03 0.18 -0.04 3.06 3.36 2bv5A1 PHE 432 HD2 0.26 0.08 -0.06 -0.04 7.28 7.52 2bv5A1 PHE 432 HE2 0.34 0.03 -0.35 -0.04 7.38 7.36 2bv5A1 PHE 432 HZ 0.18 0.06 -0.20 -0.04 7.32 7.31 2bv5A1 THR 433 H -0.45 0.24 0.10 -0.55 8.28 7.62 2bv5A1 THR 433 HA -0.09 0.25 0.78 -0.75 4.39 4.58 2bv5A1 THR 433 HB -0.28 -0.14 0.21 -0.04 4.32 4.06 2bv5A1 THR 433 HG23 -0.98 0.06 -0.22 -0.04 1.22 0.04 2bv5A1 SER 434 H -1.27 0.14 -0.15 -0.55 8.46 6.63 2bv5A1 SER 434 HA -0.18 0.21 0.75 -0.75 4.49 4.52 2bv5A1 SER 434 HB2 -0.79 0.01 0.06 -0.04 3.95 3.19 2bv5A1 SER 434 HB3 -0.14 0.02 0.16 -0.04 3.93 3.93 2bv5A1 TRP 435 H 0.24 0.09 -0.38 -0.55 7.97 7.37 2bv5A1 TRP 435 HA 0.34 0.15 0.51 -0.75 4.62 4.86 2bv5A1 TRP 435 HB2 0.31 -0.01 -0.08 -0.04 3.23 3.41 2bv5A1 TRP 435 HB3 0.13 -0.06 -0.02 -0.04 3.23 3.23 2bv5A1 TRP 435 HD1 0.04 -0.04 -0.26 -0.04 7.22 6.92 2bv5A1 TRP 435 HE1 0.00 -0.06 -0.05 -0.04 10.20 10.06 2bv5A1 TRP 435 HE3 0.34 -0.01 -0.08 -0.04 7.59 7.80 2bv5A1 TRP 435 HZ2 0.09 -0.10 -0.03 -0.04 7.44 7.36 2bv5A1 TRP 435 HZ3 0.16 0.02 -0.04 -0.04 7.13 7.22 2bv5A1 TRP 435 HH2 0.26 -0.03 0.00 -0.04 7.19 7.38 2bv5A1 PRO 436 HA -0.13 0.03 0.34 -0.51 4.44 4.17 2bv5A1 PRO 436 HB2 -0.33 0.13 -0.22 -0.04 2.28 1.82 2bv5A1 PRO 436 HB3 -0.24 0.06 0.07 -0.04 2.02 1.86 2bv5A1 PRO 436 HG2 -1.13 -0.06 -0.13 -0.04 2.03 0.67 2bv5A1 PRO 436 HG3 -0.91 0.07 -0.01 -0.04 2.03 1.13 2bv5A1 PRO 436 HD2 -1.98 -0.00 0.15 -0.04 3.68 1.81 2bv5A1 PRO 436 HD3 -0.39 0.33 0.28 -0.04 3.65 3.84 2bv5A1 ASP 437 H -0.06 0.11 0.13 -0.55 8.40 8.03 2bv5A1 ASP 437 HA 0.03 0.11 0.59 -0.75 4.63 4.60 2bv5A1 ASP 437 HB2 0.02 0.04 0.12 -0.04 2.71 2.85 2bv5A1 ASP 437 HB3 -0.02 -0.06 0.18 -0.04 2.70 2.75 2bv5A1 GLN 438 H -0.09 0.10 0.04 -0.55 8.47 7.97 2bv5A1 GLN 438 HA -0.08 0.14 0.76 -0.75 4.36 4.42 2bv5A1 GLN 438 HB2 -0.07 -0.02 0.15 -0.04 2.15 2.17 2bv5A1 GLN 438 HB3 -0.06 0.02 -0.01 -0.04 2.02 1.93 2bv5A1 GLN 438 HG2 -0.04 -0.03 0.01 -0.04 2.40 2.30 2bv5A1 GLN 438 HG3 -0.03 0.04 0.00 -0.04 2.39 2.36 2bv5A1 GLN 438 HE21 -0.00 0.04 -0.11 -0.04 6.97 6.86 2bv5A1 GLN 438 HE22 -0.01 -0.05 -0.15 -0.04 7.69 7.44 2bv5A1 LYS 439 H -0.15 0.16 -0.00 -0.55 8.42 7.88 2bv5A1 LYS 439 HA -0.69 0.15 0.31 -0.75 4.32 3.34 2bv5A1 LYS 439 HB2 -0.15 -0.07 0.11 -0.04 1.87 1.72 2bv5A1 LYS 439 HB3 -0.29 0.01 0.14 -0.04 1.79 1.61 2bv5A1 LYS 439 HG2 -0.33 -0.07 -0.14 -0.04 1.46 0.87 2bv5A1 LYS 439 HG3 -1.30 0.07 -0.10 -0.04 1.46 0.09 2bv5A1 LYS 439 HD2 -0.31 0.02 -0.42 -0.04 1.69 0.93 2bv5A1 LYS 439 HD3 -0.12 -0.11 -0.05 -0.04 1.68 1.36 2bv5A1 LYS 439 HE2 0.18 -0.21 -0.08 -0.04 2.99 2.84 2bv5A1 LYS 439 HE3 -0.07 0.07 -0.07 -0.04 2.99 2.87 2bv5A1 THR 440 H -0.13 0.47 -0.15 -0.55 8.28 7.92 2bv5A1 THR 440 HA -0.05 0.20 0.56 -0.75 4.39 4.34 2bv5A1 THR 440 HB -0.08 0.01 0.10 -0.04 4.32 4.31 2bv5A1 THR 440 HG23 -0.04 -0.01 -0.13 -0.04 1.22 1.00 2bv5A1 PRO 441 HA -0.15 0.10 0.40 -0.51 4.44 4.27 2bv5A1 PRO 441 HB2 -0.15 0.04 -0.02 -0.04 2.28 2.11 2bv5A1 PRO 441 HB3 -0.22 0.08 0.09 -0.04 2.02 1.93 2bv5A1 PRO 441 HG2 -0.23 0.06 0.08 -0.04 2.03 1.90 2bv5A1 PRO 441 HG3 -0.92 0.10 0.08 -0.04 2.03 1.25 2bv5A1 PRO 441 HD2 -0.18 0.07 0.20 -0.04 3.68 3.72 2bv5A1 PRO 441 HD3 -0.44 0.18 0.22 -0.04 3.65 3.57 2bv5A1 ASP 442 H -0.07 0.10 -0.20 -0.55 8.40 7.68 2bv5A1 ASP 442 HA -0.02 0.11 0.50 -0.75 4.63 4.46 2bv5A1 ASP 442 HB2 -0.02 0.04 0.06 -0.04 2.71 2.75 2bv5A1 ASP 442 HB3 -0.04 0.01 0.08 -0.04 2.70 2.71 2bv5A1 ARG 443 H 0.03 0.40 -0.46 -0.55 8.46 7.88 2bv5A1 ARG 443 HA 0.04 0.15 0.75 -0.75 4.34 4.53 2bv5A1 ARG 443 HB2 -0.02 0.09 0.04 -0.04 1.90 1.97 2bv5A1 ARG 443 HB3 -0.05 0.00 0.16 -0.04 1.80 1.87 2bv5A1 ARG 443 HG2 -0.06 -0.12 -0.01 -0.04 1.67 1.44 2bv5A1 ARG 443 HG3 -0.13 0.08 0.10 -0.04 1.67 1.68 2bv5A1 ARG 443 HD2 -0.02 0.06 -0.29 -0.04 3.22 2.93 2bv5A1 ARG 443 HD3 -0.05 -0.04 -0.05 -0.04 3.22 3.04 2bv5A1 ALA 444 H 0.08 0.42 -0.26 -0.55 8.40 8.10 2bv5A1 ALA 444 HA -0.08 0.04 0.49 -0.75 4.34 4.03 2bv5A1 ALA 444 HB3 -0.08 0.01 0.00 -0.04 1.41 1.31 2bv5A1 PRO 445 HA 0.03 0.01 0.31 -0.51 4.44 4.28 2bv5A1 PRO 445 HB2 0.04 0.06 0.02 -0.04 2.28 2.37 2bv5A1 PRO 445 HB3 0.02 0.01 0.05 -0.04 2.02 2.06 2bv5A1 PRO 445 HG2 0.01 0.07 0.05 -0.04 2.03 2.12 2bv5A1 PRO 445 HG3 0.01 0.02 0.05 -0.04 2.03 2.06 2bv5A1 PRO 445 HD2 0.04 0.26 -0.18 -0.04 3.68 3.76 2bv5A1 PRO 445 HD3 0.01 0.17 0.08 -0.04 3.65 3.87 2bv5A1 PRO 446 HA 0.27 0.02 0.47 -0.51 4.44 4.69 2bv5A1 PRO 446 HB2 0.43 0.09 -0.00 -0.04 2.28 2.76 2bv5A1 PRO 446 HB3 0.26 -0.00 0.07 -0.04 2.02 2.31 2bv5A1 PRO 446 HG2 0.09 0.10 0.03 -0.04 2.03 2.22 2bv5A1 PRO 446 HG3 0.09 -0.00 0.01 -0.04 2.03 2.09 2bv5A1 PRO 446 HD2 0.14 0.32 -0.36 -0.04 3.68 3.74 2bv5A1 PRO 446 HD3 0.08 0.12 -0.03 -0.04 3.65 3.77 2bv5A1 LEU 447 H 0.19 0.35 -0.18 -0.55 8.37 8.18 2bv5A1 LEU 447 HA -0.20 0.03 0.48 -0.75 4.35 3.91 2bv5A1 LEU 447 HB2 0.09 0.03 0.08 -0.04 1.64 1.81 2bv5A1 LEU 447 HB3 -0.13 0.11 0.10 -0.04 1.64 1.68 2bv5A1 LEU 447 HG -0.10 -0.01 -0.20 -0.04 1.64 1.28 2bv5A1 LEU 447 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.84 2bv5A1 LEU 447 HD23 0.01 -0.00 -0.11 -0.04 0.89 0.74 2bv5A1 LEU 448 H -0.02 0.50 -0.10 -0.55 8.37 8.20 2bv5A1 LEU 448 HA -0.16 0.02 0.38 -0.75 4.35 3.84 2bv5A1 LEU 448 HB2 -0.10 -0.01 0.05 -0.04 1.64 1.55 2bv5A1 LEU 448 HB3 -0.01 0.11 0.10 -0.04 1.64 1.80 2bv5A1 LEU 448 HG -0.12 -0.01 -0.20 -0.04 1.64 1.27 2bv5A1 LEU 448 HD13 -0.48 -0.01 -0.01 -0.04 0.93 0.39 2bv5A1 LEU 448 HD23 0.06 0.01 -0.07 -0.04 0.89 0.85 2bv5A1 HIS 449 H 0.16 0.61 -0.13 -0.55 8.41 8.51 2bv5A1 HIS 449 HA 0.01 0.02 0.37 -0.75 4.63 4.28 2bv5A1 HIS 449 HB2 0.07 0.04 0.08 -0.04 3.26 3.42 2bv5A1 HIS 449 HB3 0.15 0.11 0.14 -0.04 3.20 3.56 2bv5A1 HIS 449 HD2 0.07 0.01 0.03 -0.04 6.97 7.04 2bv5A1 HIS 449 HE1 0.13 -0.06 -0.04 -0.04 7.75 7.74 2bv5A1 LEU 450 H 0.11 0.60 -0.15 -0.55 8.37 8.38 2bv5A1 LEU 450 HA -0.19 -0.03 0.42 -0.75 4.35 3.79 2bv5A1 LEU 450 HB2 0.14 0.05 0.09 -0.04 1.64 1.89 2bv5A1 LEU 450 HB3 -0.10 0.12 0.16 -0.04 1.64 1.78 2bv5A1 LEU 450 HG -0.00 -0.01 -0.29 -0.04 1.64 1.30 2bv5A1 LEU 450 HD13 -0.14 -0.00 -0.08 -0.04 0.93 0.67 2bv5A1 LEU 450 HD23 -0.33 -0.01 -0.08 -0.04 0.89 0.43 2bv5A1 VAL 451 H -0.09 0.64 -0.11 -0.55 8.24 8.13 2bv5A1 VAL 451 HA -0.17 0.01 0.40 -0.75 4.13 3.61 2bv5A1 VAL 451 HB -0.25 0.11 0.14 -0.04 2.12 2.08 2bv5A1 VAL 451 HG13 -0.35 -0.01 -0.23 -0.04 0.97 0.34 2bv5A1 VAL 451 HG23 -0.55 0.02 0.00 -0.04 0.95 0.38 2bv5A1 ARG 452 H -0.14 0.62 -0.16 -0.55 8.46 8.23 2bv5A1 ARG 452 HA -0.13 0.04 0.47 -0.75 4.34 3.97 2bv5A1 ARG 452 HB2 -0.01 0.08 0.14 -0.04 1.90 2.06 2bv5A1 ARG 452 HB3 -0.03 -0.03 -0.00 -0.04 1.80 1.70 2bv5A1 ARG 452 HG2 -0.25 0.09 0.04 -0.04 1.67 1.51 2bv5A1 ARG 452 HG3 -0.11 -0.04 -0.05 -0.04 1.67 1.43 2bv5A1 ARG 452 HD2 -0.22 -0.02 -0.03 -0.04 3.22 2.92 2bv5A1 ARG 452 HD3 -0.58 -0.01 -0.04 -0.04 3.22 2.55 2bv5A1 GLU 453 H -0.18 0.59 -0.11 -0.55 8.60 8.35 2bv5A1 GLU 453 HA -0.07 0.00 0.40 -0.75 4.29 3.86 2bv5A1 GLU 453 HB2 -0.33 0.15 0.15 -0.04 2.09 2.01 2bv5A1 GLU 453 HB3 -0.48 0.06 0.10 -0.04 1.99 1.63 2bv5A1 GLU 453 HG2 -0.15 -0.06 -0.06 -0.04 2.34 2.03 2bv5A1 GLU 453 HG3 -0.07 0.00 -0.10 -0.04 2.34 2.12 2bv5A1 VAL 454 H -0.27 0.66 -0.11 -0.55 8.24 7.96 2bv5A1 VAL 454 HA -0.37 0.03 0.38 -0.75 4.13 3.41 2bv5A1 VAL 454 HB 0.02 0.09 0.09 -0.04 2.12 2.28 2bv5A1 VAL 454 HG13 0.06 0.00 -0.16 -0.04 0.97 0.83 2bv5A1 VAL 454 HG23 -0.67 0.01 -0.03 -0.04 0.95 0.21 2bv5A1 GLU 455 H -0.09 0.54 -0.17 -0.55 8.60 8.33 2bv5A1 GLU 455 HA -0.02 0.06 0.45 -0.75 4.29 4.02 2bv5A1 GLU 455 HB2 -0.04 -0.04 0.10 -0.04 2.09 2.06 2bv5A1 GLU 455 HB3 -0.08 0.05 0.13 -0.04 1.99 2.05 2bv5A1 GLU 455 HG2 -0.09 0.10 0.23 -0.04 2.34 2.53 2bv5A1 GLU 455 HG3 -0.05 -0.01 -0.08 -0.04 2.34 2.16 2bv5A1 GLU 456 H -0.05 0.50 -0.19 -0.55 8.60 8.31 2bv5A1 GLU 456 HA -0.01 0.03 0.51 -0.75 4.29 4.06 2bv5A1 GLU 456 HB2 -0.01 0.08 0.14 -0.04 2.09 2.26 2bv5A1 GLU 456 HB3 0.01 -0.04 -0.00 -0.04 1.99 1.92 2bv5A1 GLU 456 HG2 -0.01 0.24 0.08 -0.04 2.34 2.60 2bv5A1 GLU 456 HG3 0.01 -0.06 -0.00 -0.04 2.34 2.25 2bv5A1 ALA 457 H -0.03 0.57 -0.05 -0.55 8.40 8.35 2bv5A1 ALA 457 HA 0.05 -0.01 0.45 -0.75 4.34 4.07 2bv5A1 ALA 457 HB3 0.08 0.01 0.08 -0.04 1.41 1.54 2bv5A1 ALA 458 H -0.01 0.52 -0.27 -0.55 8.40 8.10 2bv5A1 ALA 458 HA 0.01 0.06 0.37 -0.75 4.34 4.03 2bv5A1 ALA 458 HB3 -0.02 0.03 0.10 -0.04 1.41 1.48 2bv5A1 GLN 459 H -0.01 0.54 -0.02 -0.55 8.47 8.43 2bv5A1 GLN 459 HA -0.02 0.03 0.49 -0.75 4.36 4.11 2bv5A1 GLN 459 HB2 -0.01 0.09 0.17 -0.04 2.15 2.36 2bv5A1 GLN 459 HB3 -0.01 -0.07 0.02 -0.04 2.02 1.91 2bv5A1 GLN 459 HG2 -0.02 -0.04 0.05 -0.04 2.40 2.34 2bv5A1 GLN 459 HG3 -0.02 0.20 0.09 -0.04 2.39 2.62 2bv5A1 GLN 459 HE21 -0.02 -0.04 -0.03 -0.04 6.97 6.84 2bv5A1 GLN 459 HE22 -0.02 0.00 -0.05 -0.04 7.69 7.58 2bv5A1 GLN 460 H 0.01 0.46 -0.35 -0.55 8.47 8.05 2bv5A1 GLN 460 HA 0.01 -0.02 0.44 -0.75 4.36 4.03 2bv5A1 GLN 460 HB2 0.03 0.18 0.15 -0.04 2.15 2.47 2bv5A1 GLN 460 HB3 0.02 -0.08 0.09 -0.04 2.02 2.01 2bv5A1 GLN 460 HG2 0.02 -0.09 0.02 -0.04 2.40 2.32 2bv5A1 GLN 460 HG3 0.01 0.05 0.04 -0.04 2.39 2.45 2bv5A1 GLN 460 HE21 0.04 -0.09 -0.12 -0.04 6.97 6.76 2bv5A1 GLN 460 HE22 0.02 -0.01 -0.07 -0.04 7.69 7.59 2bv5A1 GLU 461 H 0.01 0.39 -0.47 -0.55 8.60 7.98 2bv5A1 GLU 461 HA 0.01 -0.01 0.60 -0.75 4.29 4.14 2bv5A1 GLU 461 HB2 -0.00 0.20 0.12 -0.04 2.09 2.36 2bv5A1 GLU 461 HB3 0.01 -0.05 0.13 -0.04 1.99 2.03 2bv5A1 GLU 461 HG2 0.02 0.15 0.06 -0.04 2.34 2.54 2bv5A1 GLU 461 HG3 0.02 -0.04 0.04 -0.04 2.34 2.32 2bv5A1 GLY 462 H -0.01 0.43 -0.26 -0.55 8.43 8.04 2bv5A1 GLY 462 HA2 -0.02 -0.04 0.27 -0.51 4.01 3.70 2bv5A1 GLY 462 HA3 -0.01 0.08 0.46 -0.51 4.01 4.03 2bv5A1 PRO 463 HA -0.19 -0.07 0.42 -0.51 4.44 4.09 2bv5A1 PRO 463 HB2 0.01 0.05 0.05 -0.04 2.28 2.35 2bv5A1 PRO 463 HB3 -0.20 -0.03 0.09 -0.04 2.02 1.84 2bv5A1 PRO 463 HG2 -0.02 0.01 0.09 -0.04 2.03 2.06 2bv5A1 PRO 463 HG3 -0.07 -0.01 0.09 -0.04 2.03 2.01 2bv5A1 PRO 463 HD2 -0.01 0.15 0.20 -0.04 3.68 3.97 2bv5A1 PRO 463 HD3 -0.03 0.07 0.19 -0.04 3.65 3.84 2bv5A1 HIS 464 H -0.35 0.01 0.16 -0.55 8.41 7.69 2bv5A1 HIS 464 HA -0.04 -0.02 0.33 -0.75 4.63 4.15 2bv5A1 HIS 464 HB2 -0.05 0.15 -0.22 -0.04 3.26 3.11 2bv5A1 HIS 464 HB3 -0.05 0.04 0.08 -0.04 3.20 3.22 2bv5A1 HIS 464 HD2 -0.03 0.03 -0.13 -0.04 6.97 6.79 2bv5A1 HIS 464 HE1 -0.03 -0.03 0.01 -0.04 7.75 7.65 2bv5A1 CYS 465 H -0.03 -0.05 -0.03 -0.55 8.50 7.84 2bv5A1 CYS 465 HA -0.01 0.07 0.32 -0.75 4.58 4.20 2bv5A1 CYS 465 HB2 -0.03 0.08 0.07 -0.04 2.97 3.05 2bv5A1 CYS 465 HB3 -0.05 -0.11 0.07 -0.04 2.97 2.84 2bv5A1 ALA 466 H -0.01 0.05 0.21 -0.55 8.40 8.10 2bv5A1 ALA 466 HA -0.03 0.06 0.54 -0.75 4.34 4.16 2bv5A1 ALA 466 HB3 0.00 0.06 0.11 -0.04 1.41 1.55 2bv5A1 PRO 467 HA -0.03 0.23 0.19 -0.51 4.44 4.32 2bv5A1 PRO 467 HB2 0.06 -0.11 -0.15 -0.04 2.28 2.04 2bv5A1 PRO 467 HB3 0.10 -0.05 -0.36 -0.04 2.02 1.67 2bv5A1 PRO 467 HG2 0.15 -0.07 0.03 -0.04 2.03 2.10 2bv5A1 PRO 467 HG3 0.05 0.14 0.07 -0.04 2.03 2.25 2bv5A1 PRO 467 HD2 0.03 0.28 0.16 -0.04 3.68 4.11 2bv5A1 PRO 467 HD3 -0.00 0.08 0.23 -0.04 3.65 3.92 2bv5A1 ILE 468 H -0.05 0.60 0.33 -0.55 8.25 8.59 2bv5A1 ILE 468 HA 0.05 0.18 0.86 -0.75 4.18 4.51 2bv5A1 ILE 468 HB 0.13 -0.03 0.22 -0.04 1.89 2.17 2bv5A1 ILE 468 HG12 0.04 -0.06 0.02 -0.04 1.49 1.45 2bv5A1 ILE 468 HG13 -0.03 0.23 0.06 -0.04 1.21 1.43 2bv5A1 ILE 468 HG23 0.15 -0.04 -0.24 -0.04 0.93 0.76 2bv5A1 ILE 468 HD13 -0.04 -0.04 -0.02 -0.04 0.88 0.75 2bv5A1 ILE 469 H 0.05 0.44 0.31 -0.55 8.25 8.50 2bv5A1 ILE 469 HA 0.05 0.19 0.76 -0.75 4.18 4.42 2bv5A1 ILE 469 HB 0.02 -0.02 0.17 -0.04 1.89 2.01 2bv5A1 ILE 469 HG12 -0.10 -0.00 -0.10 -0.04 1.49 1.24 2bv5A1 ILE 469 HG13 -0.05 0.08 -0.14 -0.04 1.21 1.07 2bv5A1 ILE 469 HG23 0.08 -0.02 -0.21 -0.04 0.93 0.74 2bv5A1 ILE 469 HD13 -0.35 -0.00 -0.13 -0.04 0.88 0.36 2bv5A1 VAL 470 H 0.06 0.82 0.46 -0.55 8.24 9.02 2bv5A1 VAL 470 HA -0.11 0.23 1.07 -0.75 4.13 4.57 2bv5A1 VAL 470 HB -0.01 -0.02 0.09 -0.04 2.12 2.14 2bv5A1 VAL 470 HG13 -0.22 -0.04 -0.05 -0.04 0.97 0.61 2bv5A1 VAL 470 HG23 0.04 0.04 -0.22 -0.04 0.95 0.76 2bv5A1 HIS 471 H -0.22 0.69 0.25 -0.55 8.41 8.59 2bv5A1 HIS 471 HA -0.04 0.19 0.60 -0.75 4.63 4.63 2bv5A1 HIS 471 HB2 -0.04 0.13 -0.23 -0.04 3.26 3.09 2bv5A1 HIS 471 HB3 0.00 0.05 -0.38 -0.04 3.20 2.82 2bv5A1 HIS 471 HD2 0.07 0.01 -0.23 -0.04 6.97 6.78 2bv5A1 HIS 471 HE1 0.11 -0.03 -0.03 -0.04 7.75 7.75 2bv5A1 SER 473 HA 0.10 0.00 0.43 -0.75 4.49 4.26 2bv5A1 SER 473 HB2 0.10 0.00 0.18 -0.04 3.95 4.19 2bv5A1 SER 473 HB3 0.13 0.00 0.17 -0.04 3.93 4.18 2bv5A1 ALA 474 H 0.06 0.02 0.20 -0.55 8.40 8.12 2bv5A1 ALA 474 HA 0.26 0.19 0.67 -0.75 4.34 4.70 2bv5A1 ALA 474 HB3 -0.14 -0.04 0.09 -0.04 1.41 1.28 2bv5A1 GLY 475 H 0.03 0.14 -0.04 -0.55 8.43 8.01 2bv5A1 GLY 475 HA2 0.03 0.02 0.25 -0.51 4.01 3.81 2bv5A1 GLY 475 HA3 0.03 0.23 0.09 -0.51 4.01 3.85 2bv5A1 ILE 476 H 0.01 -0.19 -0.10 -0.55 8.25 7.42 2bv5A1 ILE 476 HA 0.04 0.35 0.80 -0.75 4.18 4.61 2bv5A1 ILE 476 HB 0.08 0.10 -0.55 -0.04 1.89 1.48 2bv5A1 ILE 476 HG12 0.03 -0.04 -0.17 -0.04 1.49 1.27 2bv5A1 ILE 476 HG13 0.04 -0.20 -0.05 -0.04 1.21 0.96 2bv5A1 ILE 476 HG23 0.10 0.10 -0.37 -0.04 0.93 0.73 2bv5A1 ILE 476 HD13 0.19 0.06 -0.08 -0.04 0.88 1.01 2bv5A1 GLY 477 H -0.02 0.06 0.15 -0.55 8.43 8.08 2bv5A1 GLY 477 HA2 0.06 -0.07 0.49 -0.51 4.01 3.97 2bv5A1 GLY 477 HA3 -0.00 0.09 0.45 -0.51 4.01 4.04 2bv5A1 ARG 478 H -0.21 0.21 0.18 -0.55 8.46 8.09 2bv5A1 ARG 478 HA -0.41 0.07 0.50 -0.75 4.34 3.76 2bv5A1 ARG 478 HB2 -0.45 0.08 0.13 -0.04 1.90 1.62 2bv5A1 ARG 478 HB3 -1.03 0.07 0.06 -0.04 1.80 0.86 2bv5A1 ARG 478 HG2 -1.88 -0.01 0.06 -0.04 1.67 -0.20 2bv5A1 ARG 478 HG3 -0.55 -0.12 0.16 -0.04 1.67 1.12 2bv5A1 ARG 478 HD2 -0.52 0.26 0.13 -0.04 3.22 3.06 2bv5A1 ARG 478 HD3 -1.43 -0.02 0.01 -0.04 3.22 1.75 2bv5A1 THR 479 H -0.11 0.00 -0.33 -0.55 8.28 7.29 2bv5A1 THR 479 HA -0.05 0.12 0.29 -0.75 4.39 4.00 2bv5A1 THR 479 HB -0.01 -0.10 -0.52 -0.04 4.32 3.65 2bv5A1 THR 479 HG23 -0.01 0.06 -0.23 -0.04 1.22 1.00 2bv5A1 GLY 480 H 0.01 0.22 -0.58 -0.55 8.43 7.53 2bv5A1 GLY 480 HA2 0.01 0.11 0.38 -0.51 4.01 4.00 2bv5A1 GLY 480 HA3 0.05 0.00 0.32 -0.51 4.01 3.87 2bv5A1 CYS 481 H 0.08 0.41 -0.17 -0.55 8.50 8.27 2bv5A1 CYS 481 HA 0.10 0.00 0.37 -0.75 4.58 4.30 2bv5A1 CYS 481 HB2 0.30 0.13 0.19 -0.04 2.97 3.56 2bv5A1 CYS 481 HB3 0.38 -0.02 -0.03 -0.04 2.97 3.26 2bv5A1 PHE 482 H 0.15 0.57 -0.18 -0.55 8.34 8.33 2bv5A1 PHE 482 HA -0.07 -0.01 0.32 -0.75 4.62 4.11 2bv5A1 PHE 482 HB2 -0.10 -0.03 0.04 -0.04 3.15 3.02 2bv5A1 PHE 482 HB3 -0.13 0.14 0.09 -0.04 3.06 3.13 2bv5A1 PHE 482 HD2 -0.20 0.02 -0.18 -0.04 7.28 6.87 2bv5A1 PHE 482 HE2 -0.13 0.02 -0.21 -0.04 7.38 7.02 2bv5A1 PHE 482 HZ -0.14 0.02 -0.10 -0.04 7.32 7.06 2bv5A1 ILE 483 H -0.01 0.52 -0.21 -0.55 8.25 8.00 2bv5A1 ILE 483 HA -0.49 0.06 0.37 -0.75 4.18 3.37 2bv5A1 ILE 483 HB -0.14 0.04 0.07 -0.04 1.89 1.82 2bv5A1 ILE 483 HG12 -0.80 -0.01 -0.08 -0.04 1.49 0.57 2bv5A1 ILE 483 HG13 -0.04 0.04 -0.01 -0.04 1.21 1.16 2bv5A1 ILE 483 HG23 -0.42 -0.01 -0.14 -0.04 0.93 0.32 2bv5A1 ILE 483 HD13 -0.10 0.01 -0.15 -0.04 0.88 0.60 2bv5A1 ALA 484 H -0.08 0.71 -0.10 -0.55 8.40 8.39 2bv5A1 ALA 484 HA -0.06 0.01 0.32 -0.75 4.34 3.86 2bv5A1 ALA 484 HB3 -0.02 -0.00 0.02 -0.04 1.41 1.37 2bv5A1 THR 485 H -0.16 0.64 -0.17 -0.55 8.28 8.04 2bv5A1 THR 485 HA -0.17 -0.05 0.47 -0.75 4.39 3.89 2bv5A1 THR 485 HB -0.32 0.14 0.09 -0.04 4.32 4.19 2bv5A1 THR 485 HG23 -0.24 -0.03 -0.12 -0.04 1.22 0.79 2bv5A1 SER 486 H -0.41 0.56 -0.23 -0.55 8.46 7.84 2bv5A1 SER 486 HA -0.29 -0.01 0.34 -0.75 4.49 3.77 2bv5A1 SER 486 HB2 -0.30 0.12 0.17 -0.04 3.95 3.90 2bv5A1 SER 486 HB3 -0.11 -0.03 0.02 -0.04 3.93 3.77 2bv5A1 ILE 487 H -0.11 0.67 -0.10 -0.55 8.25 8.15 2bv5A1 ILE 487 HA 0.06 -0.02 0.49 -0.75 4.18 3.96 2bv5A1 ILE 487 HB 0.00 0.12 0.13 -0.04 1.89 2.10 2bv5A1 ILE 487 HG12 0.19 -0.21 -0.05 -0.04 1.49 1.37 2bv5A1 ILE 487 HG13 0.08 0.12 0.04 -0.04 1.21 1.41 2bv5A1 ILE 487 HG23 0.16 -0.05 -0.14 -0.04 0.93 0.87 2bv5A1 ILE 487 HD13 0.08 0.04 -0.13 -0.04 0.88 0.83 2bv5A1 CYS 488 H -0.08 0.65 -0.11 -0.55 8.50 8.41 2bv5A1 CYS 488 HA -0.04 -0.06 0.42 -0.75 4.58 4.15 2bv5A1 CYS 488 HB2 -0.10 0.15 0.11 -0.04 2.97 3.08 2bv5A1 CYS 488 HB3 -0.08 -0.09 0.01 -0.04 2.97 2.77 2bv5A1 CYS 489 H -0.13 0.60 -0.24 -0.55 8.50 8.19 2bv5A1 CYS 489 HA 0.08 -0.00 0.54 -0.75 4.58 4.44 2bv5A1 CYS 489 HB2 -0.19 0.19 0.13 -0.04 2.97 3.06 2bv5A1 CYS 489 HB3 -0.16 -0.02 -0.04 -0.04 2.97 2.70 2bv5A1 GLN 490 H -0.16 0.43 -0.12 -0.55 8.47 8.07 2bv5A1 GLN 490 HA -0.20 0.06 0.51 -0.75 4.36 3.97 2bv5A1 GLN 490 HB2 -0.39 0.12 0.23 -0.04 2.15 2.06 2bv5A1 GLN 490 HB3 -0.70 -0.04 0.03 -0.04 2.02 1.27 2bv5A1 GLN 490 HG2 -0.13 -0.01 0.05 -0.04 2.40 2.26 2bv5A1 GLN 490 HG3 -0.11 0.11 0.10 -0.04 2.39 2.45 2bv5A1 GLN 490 HE21 0.08 0.03 0.01 -0.04 6.97 7.04 2bv5A1 GLN 490 HE22 -0.07 -0.02 0.01 -0.04 7.69 7.56 2bv5A1 GLN 491 H -0.31 0.49 -0.04 -0.55 8.47 8.06 2bv5A1 GLN 491 HA -0.30 0.01 0.46 -0.75 4.36 3.78 2bv5A1 GLN 491 HB2 0.09 0.00 0.12 -0.04 2.15 2.32 2bv5A1 GLN 491 HB3 -0.03 0.06 0.20 -0.04 2.02 2.22 2bv5A1 GLN 491 HG2 0.04 0.17 -0.14 -0.04 2.40 2.43 2bv5A1 GLN 491 HG3 0.22 -0.01 0.04 -0.04 2.39 2.59 2bv5A1 GLN 491 HE21 0.05 -0.07 -0.11 -0.04 6.97 6.80 2bv5A1 GLN 491 HE22 0.08 0.07 -0.10 -0.04 7.69 7.70 2bv5A1 LEU 492 H -0.07 0.65 -0.10 -0.55 8.37 8.31 2bv5A1 LEU 492 HA -0.05 0.02 0.42 -0.75 4.35 3.99 2bv5A1 LEU 492 HB2 -0.02 -0.01 0.06 -0.04 1.64 1.63 2bv5A1 LEU 492 HB3 0.02 0.11 0.12 -0.04 1.64 1.86 2bv5A1 LEU 492 HG -0.13 0.05 -0.23 -0.04 1.64 1.29 2bv5A1 LEU 492 HD13 -0.07 -0.06 -0.20 -0.04 0.93 0.55 2bv5A1 LEU 492 HD23 -0.09 -0.02 -0.12 -0.04 0.89 0.61 2bv5A1 ARG 493 H -0.06 0.47 -0.19 -0.55 8.46 8.13 2bv5A1 ARG 493 HA -0.07 0.04 0.44 -0.75 4.34 3.99 2bv5A1 ARG 493 HB2 -0.06 0.06 0.15 -0.04 1.90 2.01 2bv5A1 ARG 493 HB3 -0.04 -0.03 0.02 -0.04 1.80 1.72 2bv5A1 ARG 493 HG2 -0.03 -0.04 0.01 -0.04 1.67 1.56 2bv5A1 ARG 493 HG3 0.11 0.16 0.07 -0.04 1.67 1.96 2bv5A1 ARG 493 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.19 2bv5A1 ARG 493 HD3 0.16 -0.05 -0.03 -0.04 3.22 3.26 2bv5A1 GLN 494 H -0.12 0.49 -0.12 -0.55 8.47 8.18 2bv5A1 GLN 494 HA -0.02 0.10 0.65 -0.75 4.36 4.33 2bv5A1 GLN 494 HB2 -0.05 -0.01 0.08 -0.04 2.15 2.13 2bv5A1 GLN 494 HB3 -0.00 -0.03 0.14 -0.04 2.02 2.08 2bv5A1 GLN 494 HG2 0.07 -0.00 -0.26 -0.04 2.40 2.16 2bv5A1 GLN 494 HG3 0.04 -0.00 0.05 -0.04 2.39 2.43 2bv5A1 GLN 494 HE21 0.10 -0.02 -0.03 -0.04 6.97 6.98 2bv5A1 GLN 494 HE22 0.09 -0.00 -0.06 -0.04 7.69 7.67 2bv5A1 GLU 495 H -0.02 0.77 0.15 -0.55 8.60 8.95 2bv5A1 GLU 495 HA 0.01 0.16 0.69 -0.75 4.29 4.40 2bv5A1 GLU 495 HB2 0.03 0.05 0.05 -0.04 2.09 2.17 2bv5A1 GLU 495 HB3 0.02 -0.08 0.05 -0.04 1.99 1.95 2bv5A1 GLU 495 HG2 0.08 0.03 -0.07 -0.04 2.34 2.33 2bv5A1 GLU 495 HG3 0.13 -0.01 0.00 -0.04 2.34 2.42 2bv5A1 GLY 496 H -0.04 0.45 0.02 -0.55 8.43 8.32 2bv5A1 GLY 496 HA2 -0.05 0.16 0.37 -0.51 4.01 3.97 2bv5A1 GLY 496 HA3 -0.04 0.02 0.44 -0.51 4.01 3.93 2bv5A1 VAL 497 H -0.03 0.22 -0.21 -0.55 8.24 7.68 2bv5A1 VAL 497 HA -0.05 0.16 0.72 -0.75 4.13 4.21 2bv5A1 VAL 497 HB -0.02 -0.06 -0.11 -0.04 2.12 1.89 2bv5A1 VAL 497 HG13 -0.02 0.02 -0.29 -0.04 0.97 0.64 2bv5A1 VAL 497 HG23 0.00 -0.03 -0.33 -0.04 0.95 0.55 2bv5A1 VAL 498 H -0.04 0.54 0.30 -0.55 8.24 8.49 2bv5A1 VAL 498 HA -0.02 0.21 0.72 -0.75 4.13 4.28 2bv5A1 VAL 498 HB -0.07 -0.05 0.03 -0.04 2.12 1.99 2bv5A1 VAL 498 HG13 -0.05 0.05 -0.16 -0.04 0.97 0.77 2bv5A1 VAL 498 HG23 -0.10 -0.02 -0.06 -0.04 0.95 0.74 2bv5A1 ASP 499 H -0.01 0.29 -0.03 -0.55 8.40 8.10 2bv5A1 ASP 499 HA -0.00 0.29 0.79 -0.75 4.63 4.95 2bv5A1 ASP 499 HB2 0.01 0.08 -0.15 -0.04 2.71 2.61 2bv5A1 ASP 499 HB3 0.02 0.07 0.14 -0.04 2.70 2.90 2bv5A1 ILE 500 H -0.07 0.27 -0.03 -0.55 8.25 7.86 2bv5A1 ILE 500 HA -0.07 0.13 0.44 -0.75 4.18 3.94 2bv5A1 ILE 500 HB -0.34 0.01 0.04 -0.04 1.89 1.56 2bv5A1 ILE 500 HG12 -0.27 0.07 -0.09 -0.04 1.49 1.17 2bv5A1 ILE 500 HG13 -0.22 -0.12 -0.10 -0.04 1.21 0.73 2bv5A1 ILE 500 HG23 -0.31 0.03 -0.13 -0.04 0.93 0.48 2bv5A1 ILE 500 HD13 -0.73 0.02 -0.12 -0.04 0.88 0.01 2bv5A1 LEU 501 H 0.07 0.08 -0.10 -0.55 8.37 7.87 2bv5A1 LEU 501 HA 0.25 0.15 0.35 -0.75 4.35 4.34 2bv5A1 LEU 501 HB2 0.18 0.03 -0.01 -0.04 1.64 1.80 2bv5A1 LEU 501 HB3 0.09 -0.24 -0.02 -0.04 1.64 1.43 2bv5A1 LEU 501 HG 0.06 0.13 -0.56 -0.04 1.64 1.22 2bv5A1 LEU 501 HD13 0.07 0.02 -0.10 -0.04 0.93 0.88 2bv5A1 LEU 501 HD23 0.06 -0.01 -0.29 -0.04 0.89 0.61 2bv5A1 LYS 502 H 0.05 -0.11 -0.25 -0.55 8.42 7.55 2bv5A1 LYS 502 HA 0.03 0.33 0.34 -0.75 4.32 4.26 2bv5A1 LYS 502 HB2 0.02 -0.08 0.15 -0.04 1.87 1.91 2bv5A1 LYS 502 HB3 0.03 -0.04 0.05 -0.04 1.79 1.79 2bv5A1 LYS 502 HG2 0.01 -0.04 -0.21 -0.04 1.46 1.18 2bv5A1 LYS 502 HG3 0.01 0.15 -0.03 -0.04 1.46 1.55 2bv5A1 LYS 502 HD2 0.01 -0.00 -0.06 -0.04 1.69 1.59 2bv5A1 LYS 502 HD3 0.01 -0.08 -0.06 -0.04 1.68 1.51 2bv5A1 LYS 502 HE2 -0.00 -0.01 -0.07 -0.04 2.99 2.86 2bv5A1 LYS 502 HE3 -0.00 0.10 -0.06 -0.04 2.99 2.99 2bv5A1 THR 503 H 0.03 0.38 -0.21 -0.55 8.28 7.93 2bv5A1 THR 503 HA 0.04 0.04 0.42 -0.75 4.39 4.13 2bv5A1 THR 503 HB 0.02 0.03 0.14 -0.04 4.32 4.46 2bv5A1 THR 503 HG23 0.02 0.02 -0.08 -0.04 1.22 1.13 2bv5A1 THR 504 H 0.09 0.59 -0.18 -0.55 8.28 8.22 2bv5A1 THR 504 HA 0.08 0.01 0.41 -0.75 4.39 4.12 2bv5A1 THR 504 HB 0.17 0.06 0.14 -0.04 4.32 4.64 2bv5A1 THR 504 HG23 0.09 0.01 -0.07 -0.04 1.22 1.21 2bv5A1 CYS 505 H 0.04 0.55 -0.12 -0.55 8.50 8.42 2bv5A1 CYS 505 HA -0.02 0.08 0.45 -0.75 4.58 4.33 2bv5A1 CYS 505 HB2 0.01 0.12 0.14 -0.04 2.97 3.20 2bv5A1 CYS 505 HB3 -0.01 -0.03 0.02 -0.04 2.97 2.92 2bv5A1 GLN 506 H 0.02 0.53 -0.17 -0.55 8.47 8.31 2bv5A1 GLN 506 HA 0.02 0.00 0.43 -0.75 4.36 4.06 2bv5A1 GLN 506 HB2 0.02 0.00 0.09 -0.04 2.15 2.22 2bv5A1 GLN 506 HB3 0.03 0.11 0.14 -0.04 2.02 2.27 2bv5A1 GLN 506 HG2 0.05 0.01 -0.19 -0.04 2.40 2.22 2bv5A1 GLN 506 HG3 0.03 -0.02 0.01 -0.04 2.39 2.37 2bv5A1 GLN 506 HE21 0.04 0.17 -0.17 -0.04 6.97 6.97 2bv5A1 GLN 506 HE22 0.06 0.10 -0.21 -0.04 7.69 7.60 2bv5A1 LEU 507 H 0.03 0.56 -0.13 -0.55 8.37 8.29 2bv5A1 LEU 507 HA 0.05 0.02 0.48 -0.75 4.35 4.14 2bv5A1 LEU 507 HB2 0.03 0.15 0.17 -0.04 1.64 1.95 2bv5A1 LEU 507 HB3 0.03 -0.05 0.00 -0.04 1.64 1.58 2bv5A1 LEU 507 HG 0.03 0.16 0.03 -0.04 1.64 1.82 2bv5A1 LEU 507 HD13 0.01 -0.06 -0.09 -0.04 0.93 0.75 2bv5A1 LEU 507 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81 2bv5A1 ARG 508 H 0.01 0.57 -0.12 -0.55 8.46 8.37 2bv5A1 ARG 508 HA -0.01 0.14 0.45 -0.75 4.34 4.17 2bv5A1 ARG 508 HB2 -0.04 0.07 0.09 -0.04 1.90 1.98 2bv5A1 ARG 508 HB3 -0.07 -0.01 -0.09 -0.04 1.80 1.58 2bv5A1 ARG 508 HG2 -0.04 0.12 0.08 -0.04 1.67 1.79 2bv5A1 ARG 508 HG3 -0.10 -0.05 -0.06 -0.04 1.67 1.41 2bv5A1 ARG 508 HD2 -0.19 0.08 0.11 -0.04 3.22 3.18 2bv5A1 ARG 508 HD3 -0.10 -0.22 0.13 -0.04 3.22 2.99 2bv5A1 GLN 509 H 0.02 0.36 -0.25 -0.55 8.47 8.06 2bv5A1 GLN 509 HA 0.03 -0.00 0.49 -0.75 4.36 4.13 2bv5A1 GLN 509 HB2 0.05 0.16 0.16 -0.04 2.15 2.48 2bv5A1 GLN 509 HB3 0.04 -0.06 0.02 -0.04 2.02 1.98 2bv5A1 GLN 509 HG2 -0.01 -0.06 0.04 -0.04 2.40 2.33 2bv5A1 GLN 509 HG3 0.00 0.20 0.07 -0.04 2.39 2.62 2bv5A1 GLN 509 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.88 2bv5A1 GLN 509 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.61 2bv5A1 ASP 510 H 0.08 0.29 -0.29 -0.55 8.40 7.93 2bv5A1 ASP 510 HA 0.16 0.02 0.53 -0.75 4.63 4.58 2bv5A1 ASP 510 HB2 0.07 0.10 0.22 -0.04 2.71 3.07 2bv5A1 ASP 510 HB3 0.07 0.17 0.16 -0.04 2.70 3.06 2bv5A1 ARG 511 H 0.07 0.53 -0.04 -0.55 8.46 8.46 2bv5A1 ARG 511 HA 0.08 -0.04 0.67 -0.75 4.34 4.29 2bv5A1 ARG 511 HB2 0.03 0.09 -0.20 -0.04 1.90 1.79 2bv5A1 ARG 511 HB3 0.05 -0.08 0.00 -0.04 1.80 1.73 2bv5A1 ARG 511 HG2 0.08 0.05 -0.25 -0.04 1.67 1.50 2bv5A1 ARG 511 HG3 0.06 -0.06 -0.01 -0.04 1.67 1.62 2bv5A1 ARG 511 HD2 0.01 0.01 -0.05 -0.04 3.22 3.14 2bv5A1 ARG 511 HD3 0.03 -0.07 -0.06 -0.04 3.22 3.08 2bv5A1 GLY 512 H 0.12 0.05 0.15 -0.55 8.43 8.21 2bv5A1 GLY 512 HA2 -0.04 0.25 0.45 -0.51 4.01 4.16 2bv5A1 GLY 512 HA3 0.12 -0.01 0.14 -0.51 4.01 3.75 2bv5A1 GLY 513 H -0.24 0.49 0.29 -0.55 8.43 8.42 2bv5A1 GLY 513 HA2 -0.28 -0.02 0.26 -0.51 4.01 3.46 2bv5A1 GLY 513 HA3 0.09 -0.02 0.36 -0.51 4.01 3.93 2bv5A1 MET 514 H 0.00 0.40 -0.17 -0.55 8.47 8.16 2bv5A1 MET 514 HA 0.05 0.03 0.33 -0.75 4.52 4.18 2bv5A1 MET 514 HB2 0.02 0.01 -0.07 -0.04 2.15 2.07 2bv5A1 MET 514 HB3 0.04 -0.14 -0.04 -0.04 2.03 1.85 2bv5A1 MET 514 HG2 0.04 0.31 -0.06 -0.04 2.63 2.88 2bv5A1 MET 514 HG3 0.03 0.07 -0.05 -0.04 2.56 2.58 2bv5A1 MET 514 HE3 0.01 -0.03 -0.13 -0.04 2.10 1.92 2bv5A1 ILE 515 H 0.08 0.36 0.30 -0.55 8.25 8.44 2bv5A1 ILE 515 HA 0.13 -0.12 0.46 -0.75 4.18 3.90 2bv5A1 ILE 515 HB 0.26 0.23 0.32 -0.04 1.89 2.67 2bv5A1 ILE 515 HG12 0.13 -0.10 -0.29 -0.04 1.49 1.19 2bv5A1 ILE 515 HG13 0.12 0.06 -0.40 -0.04 1.21 0.95 2bv5A1 ILE 515 HG23 0.23 -0.04 -0.15 -0.04 0.93 0.93 2bv5A1 ILE 515 HD13 0.19 -0.00 -0.11 -0.04 0.88 0.92 2bv5A1 GLN 516 H 0.12 -0.13 0.15 -0.55 8.47 8.06 2bv5A1 GLN 516 HA 0.16 0.36 0.37 -0.75 4.36 4.49 2bv5A1 GLN 516 HB2 0.09 0.00 0.01 -0.04 2.15 2.21 2bv5A1 GLN 516 HB3 0.09 -0.15 0.09 -0.04 2.02 2.01 2bv5A1 GLN 516 HG2 0.14 -0.04 -0.04 -0.04 2.40 2.42 2bv5A1 GLN 516 HG3 0.17 0.12 0.05 -0.04 2.39 2.70 2bv5A1 GLN 516 HE21 -0.05 -0.01 -0.02 -0.04 6.97 6.85 2bv5A1 GLN 516 HE22 0.12 0.04 -0.01 -0.04 7.69 7.80 2bv5A1 THR 517 H 0.09 -0.02 0.02 -0.55 8.28 7.83 2bv5A1 THR 517 HA 0.17 0.39 1.01 -0.75 4.39 5.20 2bv5A1 THR 517 HB 0.06 -0.03 0.13 -0.04 4.32 4.43 2bv5A1 THR 517 HG23 0.10 0.05 -0.09 -0.04 1.22 1.24 2bv5A1 CYS 518 H -0.07 0.24 0.16 -0.55 8.50 8.28 2bv5A1 CYS 518 HA -1.30 0.00 0.42 -0.75 4.58 2.94 2bv5A1 CYS 518 HB2 -0.19 0.00 0.10 -0.04 2.97 2.85 2bv5A1 CYS 518 HB3 0.00 0.00 0.06 -0.04 2.97 2.99 2bv5A1 GLU 519 H -0.05 0.13 -0.09 -0.55 8.60 8.04 2bv5A1 GLU 519 HA -0.03 0.14 0.53 -0.75 4.29 4.18 2bv5A1 GLU 519 HB2 0.02 -0.04 0.07 -0.04 2.09 2.10 2bv5A1 GLU 519 HB3 -0.01 0.07 0.02 -0.04 1.99 2.03 2bv5A1 GLU 519 HG2 0.00 0.09 0.05 -0.04 2.34 2.44 2bv5A1 GLU 519 HG3 -0.01 0.03 0.04 -0.04 2.34 2.37 2bv5A1 GLN 520 H 0.01 0.02 -0.30 -0.55 8.47 7.65 2bv5A1 GLN 520 HA 0.25 0.11 0.48 -0.75 4.36 4.44 2bv5A1 GLN 520 HB2 0.07 0.08 0.12 -0.04 2.15 2.38 2bv5A1 GLN 520 HB3 0.21 0.07 -0.05 -0.04 2.02 2.22 2bv5A1 GLN 520 HG2 0.48 0.09 -0.03 -0.04 2.40 2.90 2bv5A1 GLN 520 HG3 0.23 -0.01 0.00 -0.04 2.39 2.57 2bv5A1 GLN 520 HE21 0.05 -0.03 0.06 -0.04 6.97 7.01 2bv5A1 GLN 520 HE22 0.18 0.14 -0.00 -0.04 7.69 7.96 2bv5A1 TYR 521 H -0.14 0.41 -0.14 -0.55 8.29 7.86 2bv5A1 TYR 521 HA -0.00 0.05 0.39 -0.75 4.56 4.25 2bv5A1 TYR 521 HB2 -0.84 0.10 0.06 -0.04 3.06 2.34 2bv5A1 TYR 521 HB3 -0.46 0.02 0.08 -0.04 2.98 2.59 2bv5A1 TYR 521 HD2 0.01 -0.00 -0.07 -0.04 7.15 7.04 2bv5A1 TYR 521 HE2 0.11 0.04 -0.08 -0.04 6.85 6.87 2bv5A1 GLN 522 H -0.04 0.61 -0.12 -0.55 8.47 8.37 2bv5A1 GLN 522 HA -0.23 0.02 0.55 -0.75 4.36 3.95 2bv5A1 GLN 522 HB2 -0.12 -0.05 0.12 -0.04 2.15 2.06 2bv5A1 GLN 522 HB3 -0.06 0.07 0.18 -0.04 2.02 2.18 2bv5A1 GLN 522 HG2 -0.40 0.03 -0.13 -0.04 2.40 1.85 2bv5A1 GLN 522 HG3 -0.40 0.06 0.12 -0.04 2.39 2.12 2bv5A1 GLN 522 HE21 0.01 -0.11 -0.03 -0.04 6.97 6.81 2bv5A1 GLN 522 HE22 -0.09 0.60 0.15 -0.04 7.69 8.31 2bv5A1 PHE 523 H 0.15 0.49 -0.21 -0.55 8.34 8.22 2bv5A1 PHE 523 HA 0.06 0.05 0.37 -0.75 4.62 4.34 2bv5A1 PHE 523 HB2 -0.01 0.08 0.16 -0.04 3.15 3.34 2bv5A1 PHE 523 HB3 0.03 0.08 0.15 -0.04 3.06 3.28 2bv5A1 PHE 523 HD2 -0.05 0.03 -0.09 -0.04 7.28 7.13 2bv5A1 PHE 523 HE2 -0.43 0.01 -0.19 -0.04 7.38 6.73 2bv5A1 PHE 523 HZ -0.23 0.27 -0.17 -0.04 7.32 7.15 2bv5A1 VAL 524 H 0.07 0.54 -0.14 -0.55 8.24 8.16 2bv5A1 VAL 524 HA -0.18 0.01 0.43 -0.75 4.13 3.64 2bv5A1 VAL 524 HB -0.12 0.17 0.12 -0.04 2.12 2.24 2bv5A1 VAL 524 HG13 -0.20 -0.02 -0.14 -0.04 0.97 0.57 2bv5A1 VAL 524 HG23 0.05 0.06 0.05 -0.04 0.95 1.06 2bv5A1 HIS 525 H 0.01 0.41 -0.27 -0.55 8.41 8.01 2bv5A1 HIS 525 HA -0.14 -0.04 0.45 -0.75 4.63 4.14 2bv5A1 HIS 525 HB2 -0.28 0.25 0.22 -0.04 3.26 3.40 2bv5A1 HIS 525 HB3 -0.15 -0.06 0.01 -0.04 3.20 2.95 2bv5A1 HIS 525 HD2 -0.12 -0.02 -0.06 -0.04 6.97 6.73 2bv5A1 HIS 525 HE1 -1.38 -0.02 -0.10 -0.04 7.75 6.20 2bv5A1 HIS 526 H -0.10 0.58 -0.05 -0.55 8.41 8.29 2bv5A1 HIS 526 HA 0.02 0.00 0.41 -0.75 4.63 4.31 2bv5A1 HIS 526 HB2 -0.03 0.15 0.13 -0.04 3.26 3.48 2bv5A1 HIS 526 HB3 0.00 -0.09 -0.01 -0.04 3.20 3.07 2bv5A1 HIS 526 HD2 0.20 0.18 -0.10 -0.04 6.97 7.21 2bv5A1 HIS 526 HE1 0.02 0.02 -0.04 -0.04 7.75 7.71 2bv5A1 VAL 527 H -0.17 0.61 -0.16 -0.55 8.24 7.98 2bv5A1 VAL 527 HA -0.12 -0.01 0.41 -0.75 4.13 3.66 2bv5A1 VAL 527 HB -0.26 0.11 0.14 -0.04 2.12 2.06 2bv5A1 VAL 527 HG13 -0.19 -0.02 -0.12 -0.04 0.97 0.61 2bv5A1 VAL 527 HG23 -0.64 0.03 0.01 -0.04 0.95 0.32 2bv5A1 MET 528 H -0.10 0.57 -0.11 -0.55 8.47 8.29 2bv5A1 MET 528 HA 0.02 0.04 0.40 -0.75 4.52 4.22 2bv5A1 MET 528 HB2 -0.13 0.06 0.13 -0.04 2.15 2.17 2bv5A1 MET 528 HB3 -0.06 -0.05 -0.01 -0.04 2.03 1.86 2bv5A1 MET 528 HG2 -0.17 0.21 0.03 -0.04 2.63 2.67 2bv5A1 MET 528 HG3 -0.15 -0.10 -0.05 -0.04 2.56 2.23 2bv5A1 MET 528 HE3 0.05 -0.00 -0.17 -0.04 2.10 1.94 2bv5A1 SER 529 H 0.04 0.73 -0.13 -0.55 8.46 8.56 2bv5A1 SER 529 HA 0.18 -0.04 0.37 -0.75 4.49 4.24 2bv5A1 SER 529 HB2 0.17 0.06 0.01 -0.04 3.95 4.15 2bv5A1 SER 529 HB3 0.14 0.14 0.13 -0.04 3.93 4.29 2bv5A1 LEU 530 H 0.06 0.58 -0.21 -0.55 8.37 8.25 2bv5A1 LEU 530 HA 0.04 -0.01 0.45 -0.75 4.35 4.06 2bv5A1 LEU 530 HB2 0.01 0.03 0.13 -0.04 1.64 1.77 2bv5A1 LEU 530 HB3 0.02 0.16 0.18 -0.04 1.64 1.96 2bv5A1 LEU 530 HG 0.06 -0.01 -0.22 -0.04 1.64 1.43 2bv5A1 LEU 530 HD13 0.02 -0.01 0.03 -0.04 0.93 0.92 2bv5A1 LEU 530 HD23 0.00 -0.01 -0.09 -0.04 0.89 0.76 2bv5A1 TYR 531 H 0.14 0.55 -0.16 -0.55 8.29 8.27 2bv5A1 TYR 531 HA -0.01 -0.00 0.29 -0.75 4.56 4.08 2bv5A1 TYR 531 HB2 -0.05 0.03 0.09 -0.04 3.06 3.08 2bv5A1 TYR 531 HB3 -0.05 0.07 0.12 -0.04 2.98 3.07 2bv5A1 TYR 531 HD2 -0.05 -0.02 0.00 -0.04 7.15 7.04 2bv5A1 TYR 531 HE2 -0.05 0.05 -0.01 -0.04 6.85 6.81 2bv5A1 GLU 532 H 0.06 0.59 -0.16 -0.55 8.60 8.54 2bv5A1 GLU 532 HA -0.17 0.03 0.39 -0.75 4.29 3.79 2bv5A1 GLU 532 HB2 -0.01 0.06 0.08 -0.04 2.09 2.18 2bv5A1 GLU 532 HB3 0.19 0.08 0.09 -0.04 1.99 2.31 2bv5A1 GLU 532 HG2 -0.08 0.04 0.01 -0.04 2.34 2.27 2bv5A1 GLU 532 HG3 -0.10 -0.10 -0.03 -0.04 2.34 2.07 2bv5A1 LYS 533 H 0.07 0.54 -0.17 -0.55 8.42 8.30 2bv5A1 LYS 533 HA -0.03 -0.01 0.46 -0.75 4.32 3.98 2bv5A1 LYS 533 HB2 0.02 0.16 0.19 -0.04 1.87 2.20 2bv5A1 LYS 533 HB3 0.08 -0.05 0.01 -0.04 1.79 1.78 2bv5A1 LYS 533 HG2 -0.15 -0.06 0.02 -0.04 1.46 1.23 2bv5A1 LYS 533 HG3 -0.12 0.16 0.07 -0.04 1.46 1.53 2bv5A1 GLN 534 H 0.02 0.56 -0.12 -0.55 8.47 8.39 2bv5A1 GLN 534 HA 0.06 -0.04 0.34 -0.75 4.36 3.97 2bv5A1 GLN 534 HB2 0.06 0.13 0.17 -0.04 2.15 2.47 2bv5A1 GLN 534 HB3 0.07 -0.04 0.00 -0.04 2.02 2.01 2bv5A1 GLN 534 HG2 0.06 -0.06 0.02 -0.04 2.40 2.37 2bv5A1 GLN 534 HG3 0.08 0.21 0.03 -0.04 2.39 2.67 2bv5A1 GLN 534 HE21 0.05 -0.04 -0.05 -0.04 6.97 6.89 2bv5A1 GLN 534 HE22 0.05 -0.01 -0.04 -0.04 7.69 7.65 2bv5A1 LEU 535 H -0.22 0.62 -0.10 -0.55 8.37 8.12 2bv5A1 LEU 535 HA -0.15 0.02 0.44 -0.75 4.35 3.91 2bv5A1 LEU 535 HB2 -0.28 0.05 0.14 -0.04 1.64 1.51 2bv5A1 LEU 535 HB3 -0.22 -0.02 -0.02 -0.04 1.64 1.34 2bv5A1 LEU 535 HG -1.06 0.11 0.01 -0.04 1.64 0.66 2bv5A1 LEU 535 HD13 -0.48 -0.02 -0.11 -0.04 0.93 0.28 2bv5A1 LEU 535 HD23 -0.27 -0.01 -0.02 -0.04 0.89 0.55 2bv5A1 SER 536 H -0.17 0.60 -0.12 -0.55 8.46 8.22 2bv5A1 SER 536 HA -0.16 0.02 0.44 -0.75 4.49 4.04 2bv5A1 SER 536 HB2 -0.27 -0.11 0.11 -0.04 3.95 3.64 2bv5A1 SER 536 HB3 -0.16 -0.04 0.11 -0.04 3.93 3.80 2bv5A1 HIS 537 H -0.09 0.29 -0.63 -0.55 8.41 7.43 2bv5A1 HIS 537 HA -0.02 0.14 0.69 -0.75 4.63 4.68 2bv5A1 HIS 537 HB2 -0.02 0.08 0.05 -0.04 3.26 3.33 2bv5A1 HIS 537 HB3 -0.02 -0.08 0.05 -0.04 3.20 3.11 2bv5A1 HIS 537 HD2 -0.03 0.03 -0.10 -0.04 6.97 6.83 2bv5A1 HIS 537 HE1 -0.02 -0.06 -0.04 -0.04 7.75 7.59