============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. PHE 12 1.000 10.153 -0.408 -4.203 -99.200 -91.000 PHE 23 1.000 2.036 -10.656 -3.779 -99.200 -91.000 PHE 24 1.000 8.190 -5.947 -2.879 -99.200 -91.000 PHE 25 1.000 1.496 -4.890 -6.309 -99.200 -91.000 PHE 29 1.000 6.769 -4.152 -17.797 -99.200 -91.000 PHE 30 1.000 4.147 -9.466 -10.766 -99.200 -91.000 TRP 31 1.040 10.026 -4.573 -10.323 -99.200 -91.000 TRP6 31 1.020 11.988 -5.305 -11.383 -99.200 -91.000 TRP 49 1.040 -4.336 -10.990 -9.365 -99.200 -91.000 TRP6 49 1.020 -2.701 -9.897 -8.082 -99.200 -91.000 TYR 60 0.840 -7.114 -2.939 3.405 -99.200 -91.000 PHE 69 1.000 -9.361 -1.494 -2.243 -99.200 -91.000 PHE 71 1.000 -6.991 4.146 -5.402 -99.200 -91.000 TYR 76 0.840 -14.205 0.636 -4.633 -99.200 -91.000 TRP 77 1.040 -12.081 -4.232 -11.536 -99.200 -91.000 TRP6 77 1.020 -11.997 -1.977 -12.182 -99.200 -91.000 TYR 88 0.840 -18.236 -5.450 -7.080 -99.200 -91.000 HIS 93 0.900 -18.535 10.123 -7.957 -99.200 -91.000 PHE 95 1.000 -21.597 6.219 1.188 -99.200 -91.000 PHE 97 1.000 -14.731 14.542 -5.299 -99.200 -91.000 PHE 100 1.000 -10.438 18.476 -7.667 -99.200 -91.000 PHE 109 1.000 -7.308 -3.110 9.842 -99.200 -91.000 PHE 113 1.000 -5.200 5.137 16.558 -99.200 -91.000 TYR 114 0.840 -11.072 -2.425 16.151 -99.200 -91.000 TYR 117 0.840 -3.206 5.363 10.503 -99.200 -91.000 PHE 118 1.000 -7.888 5.101 2.308 -99.200 -91.000 PHE 119 1.000 0.374 7.098 5.026 -99.200 -91.000 TYR 124 0.840 -3.055 10.341 9.117 -99.200 -91.000 TRP 125 1.040 -7.997 13.977 4.112 -99.200 -91.000 TRP6 125 1.020 -6.893 14.983 2.299 -99.200 -91.000 TYR 127 0.840 -10.862 8.237 3.539 -99.200 -91.000 TYR 138 0.840 -7.772 12.140 10.556 -99.200 -91.000 PHE 146 1.000 2.373 7.266 11.595 -99.200 -91.000 PHE 157 1.000 5.250 -4.331 4.542 -99.200 -91.000 TYR 158 0.840 -0.841 -3.887 10.730 -99.200 -91.000 TYR 163 0.840 9.593 -4.270 14.092 -99.200 -91.000 TYR 164 0.840 2.445 0.523 11.387 -99.200 -91.000 TYR 165 0.840 9.503 -3.900 6.883 -99.200 -91.000 PHE 166 1.000 5.527 4.169 7.134 -99.200 -91.000 PHE 167 1.000 8.854 -0.987 0.610 -99.200 -91.000 PHE 173 1.000 13.913 5.740 6.385 -99.200 -91.000 TYR 175 0.840 7.379 6.221 12.295 -99.200 -91.000 PHE 177 1.000 1.124 3.038 17.603 -99.200 -91.000 TRP 191 1.040 14.928 -10.106 1.043 -99.200 -91.000 TRP6 191 1.020 15.360 -11.135 3.109 -99.200 -91.000 PHE 192 1.000 15.474 -7.118 -3.803 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxyA17 MET 277 HA -0.36 0.01 0.10 -0.75 4.52 3.51 2jxyA17 MET 277 HB2 -0.39 0.03 -0.06 -0.04 2.15 1.68 2jxyA17 MET 277 HB3 -0.83 -0.01 -0.03 -0.04 2.03 1.12 2jxyA17 MET 277 HG2 -0.86 -0.02 -0.03 -0.04 2.63 1.68 2jxyA17 MET 277 HG3 -0.56 -0.20 0.04 -0.04 2.56 1.79 2jxyA17 MET 277 HE3 -0.19 0.00 -0.04 -0.04 2.10 1.84 2jxyA17 GLU 278 H -0.13 0.10 0.05 -0.55 8.60 8.08 2jxyA17 GLU 278 HA -0.01 -0.02 0.30 -0.75 4.29 3.80 2jxyA17 GLU 278 HB2 0.03 -0.01 0.14 -0.04 2.09 2.21 2jxyA17 GLU 278 HB3 0.04 -0.01 -0.04 -0.04 1.99 1.94 2jxyA17 GLU 278 HG2 0.00 -0.00 0.05 -0.04 2.34 2.35 2jxyA17 GLU 278 HG3 -0.02 -0.02 0.06 -0.04 2.34 2.32 2jxyA17 PRO 279 HA 0.02 0.00 0.56 -0.51 4.44 4.51 2jxyA17 PRO 279 HB2 -0.09 0.05 -0.01 -0.04 2.28 2.18 2jxyA17 PRO 279 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 2jxyA17 PRO 279 HG2 0.24 0.02 0.00 -0.04 2.03 2.25 2jxyA17 PRO 279 HG3 0.11 -0.01 0.03 -0.04 2.03 2.12 2jxyA17 PRO 279 HD2 0.24 0.11 -0.34 -0.04 3.68 3.65 2jxyA17 PRO 279 HD3 0.11 -0.00 0.06 -0.04 3.65 3.78 2jxyA17 ALA 280 H -0.02 0.07 0.18 -0.55 8.40 8.08 2jxyA17 ALA 280 HA 0.03 0.23 0.64 -0.75 4.34 4.49 2jxyA17 ALA 280 HB3 0.01 -0.01 0.05 -0.04 1.41 1.42 2jxyA17 LEU 281 H -0.09 0.18 0.07 -0.55 8.37 7.98 2jxyA17 LEU 281 HA -0.15 0.25 0.83 -0.75 4.35 4.52 2jxyA17 LEU 281 HB2 0.07 -0.02 0.07 -0.04 1.64 1.72 2jxyA17 LEU 281 HB3 0.11 0.03 0.07 -0.04 1.64 1.81 2jxyA17 LEU 281 HG -1.07 0.10 -0.34 -0.04 1.64 0.29 2jxyA17 LEU 281 HD13 -0.01 0.00 -0.05 -0.04 0.93 0.83 2jxyA17 LEU 281 HD23 -0.61 -0.00 -0.10 -0.04 0.89 0.14 2jxyA17 CYS 282 H -0.02 0.12 -0.33 -0.55 8.50 7.72 2jxyA17 CYS 282 HA 0.03 0.19 0.86 -0.75 4.58 4.91 2jxyA17 CYS 282 HB2 0.03 -0.01 -0.05 -0.04 2.97 2.90 2jxyA17 CYS 282 HB3 0.01 0.02 0.08 -0.04 2.97 3.04 2jxyA17 ASP 283 H -0.03 0.25 -0.37 -0.55 8.40 7.69 2jxyA17 ASP 283 HA -0.02 0.16 0.46 -0.75 4.63 4.47 2jxyA17 ASP 283 HB2 -0.03 -0.11 -0.30 -0.04 2.71 2.23 2jxyA17 ASP 283 HB3 -0.03 0.04 -0.24 -0.04 2.70 2.43 2jxyA17 PRO 284 HA -0.04 0.03 0.56 -0.51 4.44 4.48 2jxyA17 PRO 284 HB2 -0.02 0.04 0.20 -0.04 2.28 2.46 2jxyA17 PRO 284 HB3 -0.03 0.03 0.12 -0.04 2.02 2.10 2jxyA17 PRO 284 HG2 -0.02 0.05 0.13 -0.04 2.03 2.15 2jxyA17 PRO 284 HG3 -0.02 0.05 0.09 -0.04 2.03 2.11 2jxyA17 PRO 284 HD2 -0.02 0.13 0.12 -0.04 3.68 3.87 2jxyA17 PRO 284 HD3 -0.02 0.13 0.14 -0.04 3.65 3.86 2jxyA17 ASN 285 H -0.06 0.33 0.22 -0.55 8.53 8.48 2jxyA17 ASN 285 HA -0.02 0.07 0.36 -0.75 4.76 4.41 2jxyA17 ASN 285 HB2 -0.02 -0.02 0.17 -0.04 2.88 2.96 2jxyA17 ASN 285 HB3 -0.02 0.09 0.09 -0.04 2.79 2.92 2jxyA17 ASN 285 HD21 -0.07 0.11 -0.37 -0.04 7.03 6.66 2jxyA17 ASN 285 HD22 -0.04 -0.08 -0.27 -0.04 7.74 7.30 2jxyA17 LEU 286 H -0.07 0.08 0.19 -0.55 8.37 8.02 2jxyA17 LEU 286 HA -0.17 0.22 0.97 -0.75 4.35 4.61 2jxyA17 LEU 286 HB2 -0.19 -0.03 0.06 -0.04 1.64 1.44 2jxyA17 LEU 286 HB3 -0.34 -0.02 -0.04 -0.04 1.64 1.21 2jxyA17 LEU 286 HG -0.33 0.14 -0.11 -0.04 1.64 1.31 2jxyA17 LEU 286 HD13 -0.64 -0.01 -0.26 -0.04 0.93 -0.03 2jxyA17 LEU 286 HD23 -0.53 0.03 0.06 -0.04 0.89 0.41 2jxyA17 SER 287 H -0.31 0.27 0.20 -0.55 8.46 8.07 2jxyA17 SER 287 HA -0.08 0.40 0.84 -0.75 4.49 4.90 2jxyA17 SER 287 HB2 0.08 0.02 0.16 -0.04 3.95 4.17 2jxyA17 SER 287 HB3 0.02 0.01 -0.13 -0.04 3.93 3.79 2jxyA17 PHE 288 H 0.31 0.13 0.23 -0.55 8.34 8.46 2jxyA17 PHE 288 HA 0.18 0.24 0.96 -0.75 4.62 5.24 2jxyA17 PHE 288 HB2 0.21 -0.03 -0.05 -0.04 3.15 3.25 2jxyA17 PHE 288 HB3 0.17 0.03 0.09 -0.04 3.06 3.32 2jxyA17 PHE 288 HD2 0.21 -0.01 -0.04 -0.04 7.28 7.40 2jxyA17 PHE 288 HE2 -0.03 -0.02 -0.13 -0.04 7.38 7.16 2jxyA17 PHE 288 HZ 0.03 -0.01 -0.13 -0.04 7.32 7.17 2jxyA17 ASP 289 H 0.41 0.21 0.31 -0.55 8.40 8.78 2jxyA17 ASP 289 HA 0.26 0.17 1.09 -0.75 4.63 5.39 2jxyA17 ASP 289 HB2 0.27 -0.14 0.13 -0.04 2.71 2.93 2jxyA17 ASP 289 HB3 0.25 0.25 0.04 -0.04 2.70 3.21 2jxyA17 ALA 290 H 0.39 0.17 0.27 -0.55 8.40 8.69 2jxyA17 ALA 290 HA 0.27 0.32 0.90 -0.75 4.34 5.08 2jxyA17 ALA 290 HB3 0.24 0.06 -0.39 -0.04 1.41 1.28 2jxyA17 VAL 291 H 0.24 0.27 0.34 -0.55 8.24 8.54 2jxyA17 VAL 291 HA 0.20 0.22 0.86 -0.75 4.13 4.66 2jxyA17 VAL 291 HB 0.07 -0.10 -0.12 -0.04 2.12 1.93 2jxyA17 VAL 291 HG13 -0.10 0.05 -0.03 -0.04 0.97 0.86 2jxyA17 VAL 291 HG23 -0.32 -0.00 -0.30 -0.04 0.95 0.28 2jxyA17 THR 292 H -0.01 0.44 0.30 -0.55 8.28 8.46 2jxyA17 THR 292 HA 0.14 0.20 0.73 -0.75 4.39 4.71 2jxyA17 THR 292 HB 0.38 -0.04 -0.22 -0.04 4.32 4.39 2jxyA17 THR 292 HG23 0.03 -0.03 -0.17 -0.04 1.22 1.00 2jxyA17 THR 293 H 0.02 0.25 0.28 -0.55 8.28 8.28 2jxyA17 THR 293 HA -0.19 0.25 0.88 -0.75 4.39 4.58 2jxyA17 THR 293 HB -0.54 -0.00 -0.21 -0.04 4.32 3.53 2jxyA17 THR 293 HG23 0.04 -0.02 -0.04 -0.04 1.22 1.16 2jxyA17 VAL 294 H -0.06 0.44 -0.03 -0.55 8.24 8.04 2jxyA17 VAL 294 HA -0.02 0.15 0.70 -0.75 4.13 4.19 2jxyA17 VAL 294 HB 0.15 -0.02 -0.01 -0.04 2.12 2.20 2jxyA17 VAL 294 HG13 0.03 0.02 -0.03 -0.04 0.97 0.95 2jxyA17 VAL 294 HG23 -0.03 0.07 -0.27 -0.04 0.95 0.68 2jxyA17 GLY 295 H -0.07 0.20 0.02 -0.55 8.43 8.04 2jxyA17 GLY 295 HA2 -0.05 0.07 0.39 -0.51 4.01 3.90 2jxyA17 GLY 295 HA3 -0.03 0.15 0.79 -0.51 4.01 4.41 2jxyA17 ASN 296 H -0.04 0.25 0.19 -0.55 8.53 8.39 2jxyA17 ASN 296 HA -0.08 0.21 0.91 -0.75 4.76 5.05 2jxyA17 ASN 296 HB2 -0.02 0.00 0.19 -0.04 2.88 3.02 2jxyA17 ASN 296 HB3 -0.02 0.01 0.06 -0.04 2.79 2.79 2jxyA17 ASN 296 HD21 0.01 -0.00 0.05 -0.04 7.03 7.05 2jxyA17 ASN 296 HD22 0.01 0.02 0.01 -0.04 7.74 7.74 2jxyA17 LYS 297 H -0.07 0.09 -0.37 -0.55 8.42 7.51 2jxyA17 LYS 297 HA -0.11 0.18 0.89 -0.75 4.32 4.52 2jxyA17 LYS 297 HB2 0.03 0.05 -0.02 -0.04 1.87 1.89 2jxyA17 LYS 297 HB3 -0.17 0.06 -0.06 -0.04 1.79 1.57 2jxyA17 LYS 297 HG2 -0.04 0.00 -0.17 -0.04 1.46 1.20 2jxyA17 LYS 297 HG3 -0.01 -0.05 -0.09 -0.04 1.46 1.26 2jxyA17 LYS 297 HD2 -0.07 0.03 -0.09 -0.04 1.69 1.51 2jxyA17 LYS 297 HD3 -0.03 0.03 -0.08 -0.04 1.68 1.56 2jxyA17 LYS 297 HE2 0.04 0.02 0.00 -0.04 2.99 3.01 2jxyA17 LYS 297 HE3 0.08 0.03 -0.05 -0.04 2.99 3.00 2jxyA17 ILE 298 H -0.26 0.25 0.08 -0.55 8.25 7.78 2jxyA17 ILE 298 HA -0.40 0.20 0.96 -0.75 4.18 4.19 2jxyA17 ILE 298 HB -0.56 0.06 -0.02 -0.04 1.89 1.33 2jxyA17 ILE 298 HG12 -0.09 -0.12 0.08 -0.04 1.49 1.32 2jxyA17 ILE 298 HG13 0.21 0.03 0.03 -0.04 1.21 1.44 2jxyA17 ILE 298 HG23 -0.57 0.01 -0.18 -0.04 0.93 0.16 2jxyA17 ILE 298 HD13 0.03 0.01 -0.04 -0.04 0.88 0.83 2jxyA17 PHE 299 H -0.33 0.45 0.22 -0.55 8.34 8.13 2jxyA17 PHE 299 HA -0.50 0.22 1.00 -0.75 4.62 4.59 2jxyA17 PHE 299 HB2 -0.11 -0.07 -0.03 -0.04 3.15 2.90 2jxyA17 PHE 299 HB3 -0.49 0.04 -0.10 -0.04 3.06 2.48 2jxyA17 PHE 299 HD2 -0.08 -0.01 -0.24 -0.04 7.28 6.91 2jxyA17 PHE 299 HE2 -0.14 0.01 -0.17 -0.04 7.38 7.05 2jxyA17 PHE 299 HZ -0.10 0.03 -0.13 -0.04 7.32 7.09 2jxyA17 PHE 300 H -0.23 0.53 0.31 -0.55 8.34 8.39 2jxyA17 PHE 300 HA -0.22 0.18 0.97 -0.75 4.62 4.80 2jxyA17 PHE 300 HB2 0.27 -0.05 0.10 -0.04 3.15 3.43 2jxyA17 PHE 300 HB3 0.31 0.02 0.07 -0.04 3.06 3.43 2jxyA17 PHE 300 HD2 -0.18 0.09 -0.20 -0.04 7.28 6.95 2jxyA17 PHE 300 HE2 -0.06 -0.06 -0.10 -0.04 7.38 7.11 2jxyA17 PHE 300 HZ 0.02 0.03 -0.12 -0.04 7.32 7.21 2jxyA17 PHE 301 H 0.40 0.47 0.34 -0.55 8.34 8.99 2jxyA17 PHE 301 HA 0.47 0.13 1.04 -0.75 4.62 5.51 2jxyA17 PHE 301 HB2 0.22 0.09 -0.05 -0.04 3.15 3.37 2jxyA17 PHE 301 HB3 0.26 -0.01 0.01 -0.04 3.06 3.28 2jxyA17 PHE 301 HD2 0.23 0.11 -0.20 -0.04 7.28 7.38 2jxyA17 PHE 301 HE2 0.19 -0.01 -0.30 -0.04 7.38 7.22 2jxyA17 PHE 301 HZ 0.05 -0.02 -0.22 -0.04 7.32 7.08 2jxyA17 LYS 302 H 0.42 0.24 -0.00 -0.55 8.42 8.52 2jxyA17 LYS 302 HA 0.31 0.13 0.76 -0.75 4.32 4.76 2jxyA17 LYS 302 HB2 0.36 0.10 -0.12 -0.04 1.87 2.16 2jxyA17 LYS 302 HB3 0.35 -0.05 0.19 -0.04 1.79 2.24 2jxyA17 LYS 302 HG2 0.22 0.01 0.05 -0.04 1.46 1.70 2jxyA17 LYS 302 HG3 0.20 0.03 0.03 -0.04 1.46 1.68 2jxyA17 LYS 302 HD2 0.19 0.04 -0.13 -0.04 1.69 1.75 2jxyA17 LYS 302 HD3 0.21 0.01 -0.02 -0.04 1.68 1.84 2jxyA17 LYS 302 HE2 0.07 -0.01 -0.34 -0.04 2.99 2.66 2jxyA17 LYS 302 HE3 0.10 -0.01 -0.05 -0.04 2.99 3.00 2jxyA17 ASP 303 H 0.23 0.11 0.17 -0.55 8.40 8.36 2jxyA17 ASP 303 HA 0.10 0.21 0.60 -0.75 4.63 4.78 2jxyA17 ASP 303 HB2 0.14 -0.13 0.29 -0.04 2.71 2.97 2jxyA17 ASP 303 HB3 0.05 0.05 0.09 -0.04 2.70 2.85 2jxyA17 ARG 304 H -0.00 -0.00 0.23 -0.55 8.46 8.13 2jxyA17 ARG 304 HA -0.06 0.19 1.05 -0.75 4.34 4.76 2jxyA17 ARG 304 HB2 -0.32 -0.03 0.11 -0.04 1.90 1.61 2jxyA17 ARG 304 HB3 -0.19 0.06 -0.00 -0.04 1.80 1.63 2jxyA17 ARG 304 HG2 -1.04 -0.04 0.09 -0.04 1.67 0.63 2jxyA17 ARG 304 HG3 -1.11 0.03 -0.03 -0.04 1.67 0.51 2jxyA17 ARG 304 HD2 -0.10 -0.05 0.01 -0.04 3.22 3.04 2jxyA17 ARG 304 HD3 -0.06 0.03 0.06 -0.04 3.22 3.22 2jxyA17 PHE 305 H 0.09 -0.12 0.20 -0.55 8.34 7.95 2jxyA17 PHE 305 HA 0.03 0.28 0.88 -0.75 4.62 5.07 2jxyA17 PHE 305 HB2 -0.01 -0.06 0.09 -0.04 3.15 3.14 2jxyA17 PHE 305 HB3 -0.32 0.12 -0.02 -0.04 3.06 2.79 2jxyA17 PHE 305 HD2 -0.05 0.00 -0.13 -0.04 7.28 7.06 2jxyA17 PHE 305 HE2 -0.02 -0.01 -0.03 -0.04 7.38 7.28 2jxyA17 PHE 305 HZ -0.02 0.01 -0.02 -0.04 7.32 7.25 2jxyA17 PHE 306 H -0.01 0.60 0.35 -0.55 8.34 8.73 2jxyA17 PHE 306 HA 0.27 0.06 1.10 -0.75 4.62 5.30 2jxyA17 PHE 306 HB2 0.32 0.14 0.11 -0.04 3.15 3.67 2jxyA17 PHE 306 HB3 0.34 -0.10 -0.11 -0.04 3.06 3.14 2jxyA17 PHE 306 HD2 0.13 0.09 -0.35 -0.04 7.28 7.11 2jxyA17 PHE 306 HE2 0.04 0.07 -0.21 -0.04 7.38 7.23 2jxyA17 PHE 306 HZ -0.01 0.02 -0.10 -0.04 7.32 7.19 2jxyA17 TRP 307 H 0.55 0.46 0.26 -0.55 7.97 8.69 2jxyA17 TRP 307 HA -0.14 0.44 1.11 -0.75 4.62 5.27 2jxyA17 TRP 307 HB2 0.13 -0.04 0.01 -0.04 3.23 3.28 2jxyA17 TRP 307 HB3 -0.06 -0.05 0.00 -0.04 3.23 3.08 2jxyA17 TRP 307 HD1 0.12 -0.03 -0.18 -0.04 7.22 7.09 2jxyA17 TRP 307 HE1 0.02 -0.02 -0.13 -0.04 10.20 10.04 2jxyA17 TRP 307 HE3 -0.16 -0.09 -0.20 -0.04 7.59 7.10 2jxyA17 TRP 307 HZ2 -0.10 0.04 -0.06 -0.04 7.44 7.29 2jxyA17 TRP 307 HZ3 -0.13 -0.08 -0.12 -0.04 7.13 6.76 2jxyA17 TRP 307 HH2 -0.11 0.15 -0.01 -0.04 7.19 7.18 2jxyA17 LEU 308 H 0.15 0.33 0.34 -0.55 8.37 8.65 2jxyA17 LEU 308 HA 0.31 0.11 0.84 -0.75 4.35 4.86 2jxyA17 LEU 308 HB2 0.32 0.03 -0.18 -0.04 1.64 1.77 2jxyA17 LEU 308 HB3 0.11 0.03 0.06 -0.04 1.64 1.80 2jxyA17 LEU 308 HG -0.08 -0.01 -0.18 -0.04 1.64 1.33 2jxyA17 LEU 308 HD13 -0.71 -0.03 0.05 -0.04 0.93 0.20 2jxyA17 LEU 308 HD23 -0.08 -0.00 -0.08 -0.04 0.89 0.68 2jxyA17 LYS 309 H 0.32 0.32 0.04 -0.55 8.42 8.54 2jxyA17 LYS 309 HA 0.09 0.19 0.65 -0.75 4.32 4.49 2jxyA17 LYS 309 HB2 -0.16 -0.00 -0.20 -0.04 1.87 1.47 2jxyA17 LYS 309 HB3 0.18 -0.03 -0.01 -0.04 1.79 1.89 2jxyA17 LYS 309 HG2 0.52 -0.07 -0.17 -0.04 1.46 1.70 2jxyA17 LYS 309 HG3 0.46 0.02 -0.34 -0.04 1.46 1.57 2jxyA17 LYS 309 HD2 0.02 0.13 -0.27 -0.04 1.69 1.54 2jxyA17 LYS 309 HD3 -0.23 -0.12 -0.51 -0.04 1.68 0.78 2jxyA17 LYS 309 HE2 -0.03 0.01 -0.52 -0.04 2.99 2.41 2jxyA17 LYS 309 HE3 0.22 -0.14 -0.22 -0.04 2.99 2.81 2jxyA17 VAL 310 H 0.09 0.44 0.10 -0.55 8.24 8.33 2jxyA17 VAL 310 HA 0.26 0.06 0.33 -0.75 4.13 4.04 2jxyA17 VAL 310 HB 0.02 0.23 -0.13 -0.04 2.12 2.21 2jxyA17 VAL 310 HG13 -0.13 0.01 -0.14 -0.04 0.97 0.67 2jxyA17 VAL 310 HG23 0.00 -0.01 0.24 -0.04 0.95 1.14 2jxyA17 SER 311 H 0.08 0.16 0.11 -0.55 8.46 8.26 2jxyA17 SER 311 HA 0.05 -0.03 0.38 -0.75 4.49 4.14 2jxyA17 SER 311 HB2 0.00 -0.05 -0.01 -0.04 3.95 3.86 2jxyA17 SER 311 HB3 -0.00 0.09 -0.21 -0.04 3.93 3.76 2jxyA17 GLU 312 H 0.09 0.03 0.01 -0.55 8.60 8.18 2jxyA17 GLU 312 HA 0.04 -0.01 0.29 -0.75 4.29 3.85 2jxyA17 GLU 312 HB2 0.03 -0.08 0.00 -0.04 2.09 2.00 2jxyA17 GLU 312 HB3 0.01 0.10 0.08 -0.04 1.99 2.14 2jxyA17 GLU 312 HG2 -0.00 0.03 -0.03 -0.04 2.34 2.29 2jxyA17 GLU 312 HG3 -0.00 0.01 -0.02 -0.04 2.34 2.29 2jxyA17 ARG 313 H 0.05 0.03 -0.19 -0.55 8.46 7.80 2jxyA17 ARG 313 HA 0.00 0.30 1.07 -0.75 4.34 4.96 2jxyA17 ARG 313 HB2 0.08 0.12 -0.11 -0.04 1.90 1.95 2jxyA17 ARG 313 HB3 0.06 -0.09 -0.10 -0.04 1.80 1.64 2jxyA17 ARG 313 HG2 0.01 -0.05 0.10 -0.04 1.67 1.69 2jxyA17 ARG 313 HG3 -0.01 0.02 0.15 -0.04 1.67 1.79 2jxyA17 ARG 313 HD2 -0.00 0.04 0.14 -0.04 3.22 3.36 2jxyA17 ARG 313 HD3 0.01 0.24 0.05 -0.04 3.22 3.48 2jxyA17 PRO 314 HA -0.06 0.10 0.55 -0.51 4.44 4.51 2jxyA17 PRO 314 HB2 -0.03 0.02 0.01 -0.04 2.28 2.24 2jxyA17 PRO 314 HB3 -0.03 -0.01 0.09 -0.04 2.02 2.02 2jxyA17 PRO 314 HG2 -0.03 0.03 0.11 -0.04 2.03 2.10 2jxyA17 PRO 314 HG3 -0.02 0.02 0.09 -0.04 2.03 2.08 2jxyA17 PRO 314 HD2 -0.02 0.15 0.29 -0.04 3.68 4.05 2jxyA17 PRO 314 HD3 -0.02 0.26 0.26 -0.04 3.65 4.12 2jxyA17 LYS 315 H -0.03 0.27 0.07 -0.55 8.42 8.18 2jxyA17 LYS 315 HA -0.04 0.13 0.53 -0.75 4.32 4.19 2jxyA17 LYS 315 HB2 -0.03 -0.01 -0.31 -0.04 1.87 1.48 2jxyA17 LYS 315 HB3 -0.03 0.09 -0.00 -0.04 1.79 1.81 2jxyA17 LYS 315 HG2 -0.01 -0.04 0.05 -0.04 1.46 1.43 2jxyA17 LYS 315 HG3 -0.02 -0.14 0.19 -0.04 1.46 1.44 2jxyA17 LYS 315 HD2 0.02 0.06 0.05 -0.04 1.69 1.78 2jxyA17 LYS 315 HD3 -0.01 0.15 0.06 -0.04 1.68 1.83 2jxyA17 LYS 315 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 2jxyA17 LYS 315 HE3 0.00 -0.04 -0.00 -0.04 2.99 2.90 2jxyA17 THR 316 H -0.15 0.05 0.12 -0.55 8.28 7.75 2jxyA17 THR 316 HA -0.11 0.29 0.69 -0.75 4.39 4.50 2jxyA17 THR 316 HB -0.10 -0.03 0.06 -0.04 4.32 4.21 2jxyA17 THR 316 HG23 -1.32 -0.01 -0.03 -0.04 1.22 -0.18 2jxyA17 SER 317 H 0.05 0.20 0.29 -0.55 8.46 8.44 2jxyA17 SER 317 HA -0.10 0.11 0.68 -0.75 4.49 4.42 2jxyA17 SER 317 HB2 -0.07 0.06 -0.18 -0.04 3.95 3.73 2jxyA17 SER 317 HB3 -0.16 -0.03 -0.05 -0.04 3.93 3.66 2jxyA17 VAL 318 H -0.47 0.22 0.14 -0.55 8.24 7.59 2jxyA17 VAL 318 HA -1.03 0.48 1.16 -0.75 4.13 3.98 2jxyA17 VAL 318 HB -3.71 -0.03 -0.11 -0.04 2.12 -1.77 2jxyA17 VAL 318 HG13 -0.84 0.00 0.08 -0.04 0.97 0.18 2jxyA17 VAL 318 HG23 -1.27 0.02 -0.16 -0.04 0.95 -0.50 2jxyA17 ASN 319 H -1.02 0.47 0.30 -0.55 8.53 7.74 2jxyA17 ASN 319 HA -0.17 0.21 0.95 -0.75 4.76 5.00 2jxyA17 ASN 319 HB2 -0.31 -0.00 -0.12 -0.04 2.88 2.41 2jxyA17 ASN 319 HB3 0.04 0.12 -0.03 -0.04 2.79 2.88 2jxyA17 ASN 319 HD21 -0.09 -0.00 -0.08 -0.04 7.03 6.82 2jxyA17 ASN 319 HD22 -0.04 0.00 -0.00 -0.04 7.74 7.66 2jxyA17 LEU 320 H 0.10 0.15 0.17 -0.55 8.37 8.24 2jxyA17 LEU 320 HA 0.12 0.21 0.76 -0.75 4.35 4.69 2jxyA17 LEU 320 HB2 0.10 0.05 0.12 -0.04 1.64 1.86 2jxyA17 LEU 320 HB3 0.07 -0.12 0.01 -0.04 1.64 1.56 2jxyA17 LEU 320 HG -0.12 0.01 0.12 -0.04 1.64 1.61 2jxyA17 LEU 320 HD13 -0.21 0.01 -0.05 -0.04 0.93 0.64 2jxyA17 LEU 320 HD23 -0.03 -0.00 0.01 -0.04 0.89 0.82 2jxyA17 ILE 321 H 0.12 0.35 0.26 -0.55 8.25 8.44 2jxyA17 ILE 321 HA 0.24 0.09 0.43 -0.75 4.18 4.19 2jxyA17 ILE 321 HB 0.06 -0.02 0.19 -0.04 1.89 2.07 2jxyA17 ILE 321 HG12 0.24 -0.01 -0.06 -0.04 1.49 1.61 2jxyA17 ILE 321 HG13 0.37 0.01 -0.03 -0.04 1.21 1.51 2jxyA17 ILE 321 HG23 0.09 0.01 -0.22 -0.04 0.93 0.77 2jxyA17 ILE 321 HD13 0.09 0.02 -0.07 -0.04 0.88 0.87 2jxyA17 SER 322 H 0.04 0.07 0.03 -0.55 8.46 8.05 2jxyA17 SER 322 HA 0.05 0.23 0.23 -0.75 4.49 4.25 2jxyA17 SER 322 HB2 0.01 -0.10 -0.00 -0.04 3.95 3.82 2jxyA17 SER 322 HB3 0.00 0.12 0.06 -0.04 3.93 4.07 2jxyA17 SER 323 H 0.08 -0.17 -0.75 -0.55 8.46 7.07 2jxyA17 SER 323 HA 0.04 0.02 0.29 -0.75 4.49 4.08 2jxyA17 SER 323 HB2 0.11 -0.04 0.05 -0.04 3.95 4.02 2jxyA17 SER 323 HB3 0.08 0.03 -0.05 -0.04 3.93 3.94 2jxyA17 LEU 324 H 0.11 0.42 -0.23 -0.55 8.37 8.13 2jxyA17 LEU 324 HA -0.03 0.07 0.74 -0.75 4.35 4.37 2jxyA17 LEU 324 HB2 0.03 -0.07 0.01 -0.04 1.64 1.57 2jxyA17 LEU 324 HB3 -0.05 0.02 0.20 -0.04 1.64 1.77 2jxyA17 LEU 324 HG -0.71 -0.01 -0.16 -0.04 1.64 0.71 2jxyA17 LEU 324 HD13 -0.32 -0.00 -0.10 -0.04 0.93 0.47 2jxyA17 LEU 324 HD23 -0.68 -0.03 -0.07 -0.04 0.89 0.07 2jxyA17 TRP 325 H 0.14 0.11 0.08 -0.55 7.97 7.76 2jxyA17 TRP 325 HA -0.05 0.08 0.37 -0.75 4.62 4.26 2jxyA17 TRP 325 HB2 -0.11 -0.07 -0.08 -0.04 3.23 2.93 2jxyA17 TRP 325 HB3 -0.10 -0.06 -0.25 -0.04 3.23 2.78 2jxyA17 TRP 325 HD1 -0.07 0.12 0.01 -0.04 7.22 7.24 2jxyA17 TRP 325 HE1 -0.09 0.03 -0.08 -0.04 10.20 10.01 2jxyA17 TRP 325 HE3 -0.18 -0.02 -0.08 -0.04 7.59 7.26 2jxyA17 TRP 325 HZ2 -0.23 -0.01 -0.13 -0.04 7.44 7.03 2jxyA17 TRP 325 HZ3 -0.07 -0.03 -0.12 -0.04 7.13 6.87 2jxyA17 TRP 325 HH2 -0.40 -0.05 -0.14 -0.04 7.19 6.56 2jxyA17 PRO 326 HA 0.06 0.22 0.52 -0.51 4.44 4.72 2jxyA17 PRO 326 HB2 0.04 -0.01 0.10 -0.04 2.28 2.38 2jxyA17 PRO 326 HB3 0.05 0.04 0.08 -0.04 2.02 2.16 2jxyA17 PRO 326 HG2 0.10 -0.01 0.14 -0.04 2.03 2.23 2jxyA17 PRO 326 HG3 0.12 0.04 0.05 -0.04 2.03 2.20 2jxyA17 PRO 326 HD2 0.39 0.06 0.06 -0.04 3.68 4.15 2jxyA17 PRO 326 HD3 0.33 0.16 0.15 -0.04 3.65 4.24 2jxyA17 THR 327 H 0.01 0.18 0.01 -0.55 8.28 7.94 2jxyA17 THR 327 HA -0.08 0.19 0.88 -0.75 4.39 4.62 2jxyA17 THR 327 HB -0.02 0.04 -0.05 -0.04 4.32 4.24 2jxyA17 THR 327 HG23 0.02 -0.00 0.09 -0.04 1.22 1.29 2jxyA17 LEU 328 H -0.17 0.25 -0.09 -0.55 8.37 7.82 2jxyA17 LEU 328 HA -0.53 0.23 0.84 -0.75 4.35 4.13 2jxyA17 LEU 328 HB2 -0.19 -0.06 -0.23 -0.04 1.64 1.13 2jxyA17 LEU 328 HB3 -0.41 0.08 -0.15 -0.04 1.64 1.12 2jxyA17 LEU 328 HG -1.15 -0.03 -0.16 -0.04 1.64 0.26 2jxyA17 LEU 328 HD13 -0.65 0.00 -0.05 -0.04 0.93 0.18 2jxyA17 LEU 328 HD23 -0.33 -0.01 -0.36 -0.04 0.89 0.15 2jxyA17 PRO 329 HA -0.44 0.05 0.52 -0.51 4.44 4.06 2jxyA17 PRO 329 HB2 -0.34 0.08 -0.16 -0.04 2.28 1.82 2jxyA17 PRO 329 HB3 -0.69 0.04 -0.02 -0.04 2.02 1.31 2jxyA17 PRO 329 HG2 -0.36 0.04 -0.11 -0.04 2.03 1.57 2jxyA17 PRO 329 HG3 -0.58 0.04 -0.03 -0.04 2.03 1.42 2jxyA17 PRO 329 HD2 -0.50 0.06 0.10 -0.04 3.68 3.31 2jxyA17 PRO 329 HD3 -0.79 0.16 0.14 -0.04 3.65 3.12 2jxyA17 SER 330 H -0.20 0.12 0.18 -0.55 8.46 8.01 2jxyA17 SER 330 HA -0.10 0.06 0.68 -0.75 4.49 4.38 2jxyA17 SER 330 HB2 -0.09 0.00 0.08 -0.04 3.95 3.90 2jxyA17 SER 330 HB3 -0.08 -0.02 0.17 -0.04 3.93 3.96 2jxyA17 GLY 331 H -0.01 0.13 0.32 -0.55 8.43 8.31 2jxyA17 GLY 331 HA2 0.05 0.22 0.60 -0.51 4.01 4.37 2jxyA17 GLY 331 HA3 -0.00 0.00 0.76 -0.51 4.01 4.26 2jxyA17 ILE 332 H -0.02 -0.03 0.09 -0.55 8.25 7.74 2jxyA17 ILE 332 HA -0.09 0.09 0.37 -0.75 4.18 3.80 2jxyA17 ILE 332 HB -0.11 -0.07 0.02 -0.04 1.89 1.69 2jxyA17 ILE 332 HG12 -0.34 0.02 -0.03 -0.04 1.49 1.10 2jxyA17 ILE 332 HG13 -0.20 0.11 0.05 -0.04 1.21 1.12 2jxyA17 ILE 332 HG23 -0.18 -0.01 -0.23 -0.04 0.93 0.48 2jxyA17 ILE 332 HD13 -0.56 -0.03 -0.08 -0.04 0.88 0.17 2jxyA17 GLU 333 H 0.09 0.16 0.29 -0.55 8.60 8.60 2jxyA17 GLU 333 HA 0.21 0.23 0.90 -0.75 4.29 4.87 2jxyA17 GLU 333 HB2 0.25 -0.16 0.21 -0.04 2.09 2.35 2jxyA17 GLU 333 HB3 0.48 0.26 0.14 -0.04 1.99 2.83 2jxyA17 GLU 333 HG2 0.15 0.13 0.00 -0.04 2.34 2.58 2jxyA17 GLU 333 HG3 0.14 -0.15 0.12 -0.04 2.34 2.41 2jxyA17 ALA 334 H 0.38 0.14 0.10 -0.55 8.40 8.47 2jxyA17 ALA 334 HA 0.22 0.14 0.64 -0.75 4.34 4.59 2jxyA17 ALA 334 HB3 0.14 0.01 -0.29 -0.04 1.41 1.23 2jxyA17 ALA 335 H 0.18 0.28 0.26 -0.55 8.40 8.58 2jxyA17 ALA 335 HA 0.14 0.14 1.10 -0.75 4.34 4.96 2jxyA17 ALA 335 HB3 -0.06 0.01 -0.07 -0.04 1.41 1.25 2jxyA17 TYR 336 H 0.43 0.38 0.17 -0.55 8.29 8.72 2jxyA17 TYR 336 HA 0.10 0.19 1.10 -0.75 4.56 5.20 2jxyA17 TYR 336 HB2 0.01 0.16 -0.11 -0.04 3.06 3.08 2jxyA17 TYR 336 HB3 0.16 -0.02 0.05 -0.04 2.98 3.13 2jxyA17 TYR 336 HD2 -0.18 0.03 -0.02 -0.04 7.15 6.94 2jxyA17 TYR 336 HE2 -0.04 -0.01 -0.10 -0.04 6.85 6.66 2jxyA17 GLU 337 H 0.00 0.17 0.24 -0.55 8.60 8.46 2jxyA17 GLU 337 HA -0.25 0.10 1.07 -0.75 4.29 4.45 2jxyA17 GLU 337 HB2 -0.06 -0.05 0.04 -0.04 2.09 1.97 2jxyA17 GLU 337 HB3 -0.06 0.17 0.14 -0.04 1.99 2.21 2jxyA17 GLU 337 HG2 -0.09 0.19 0.37 -0.04 2.34 2.77 2jxyA17 GLU 337 HG3 -0.06 -0.04 -0.00 -0.04 2.34 2.20 2jxyA17 ILE 338 H -0.27 0.33 0.22 -0.55 8.25 7.99 2jxyA17 ILE 338 HA -0.08 0.22 1.07 -0.75 4.18 4.63 2jxyA17 ILE 338 HB -0.45 0.08 -0.07 -0.04 1.89 1.41 2jxyA17 ILE 338 HG12 -0.18 0.06 0.00 -0.04 1.49 1.34 2jxyA17 ILE 338 HG13 -0.04 -0.24 0.08 -0.04 1.21 0.97 2jxyA17 ILE 338 HG23 -0.15 -0.03 0.02 -0.04 0.93 0.73 2jxyA17 ILE 338 HD13 0.21 0.02 0.06 -0.04 0.88 1.14 2jxyA17 GLU 339 H -0.02 0.24 0.17 -0.55 8.60 8.45 2jxyA17 GLU 339 HA -0.03 0.20 0.82 -0.75 4.29 4.53 2jxyA17 GLU 339 HB2 -0.01 0.07 0.16 -0.04 2.09 2.27 2jxyA17 GLU 339 HB3 -0.02 0.00 0.04 -0.04 1.99 1.97 2jxyA17 GLU 339 HG2 -0.01 -0.03 0.08 -0.04 2.34 2.35 2jxyA17 GLU 339 HG3 -0.00 0.06 -0.12 -0.04 2.34 2.23 2jxyA17 ALA 340 H -0.03 -0.01 -0.36 -0.55 8.40 7.45 2jxyA17 ALA 340 HA 0.01 0.19 0.58 -0.75 4.34 4.36 2jxyA17 ALA 340 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 2jxyA17 ARG 341 H -0.03 0.01 -0.02 -0.55 8.46 7.86 2jxyA17 ARG 341 HA -0.01 0.29 0.83 -0.75 4.34 4.70 2jxyA17 ARG 341 HB2 -0.01 0.07 0.07 -0.04 1.90 1.99 2jxyA17 ARG 341 HB3 -0.01 0.01 -0.03 -0.04 1.80 1.73 2jxyA17 ARG 341 HG2 -0.04 -0.12 -0.01 -0.04 1.67 1.46 2jxyA17 ARG 341 HG3 -0.03 0.02 -0.34 -0.04 1.67 1.28 2jxyA17 ARG 341 HD2 -0.01 -0.01 -0.09 -0.04 3.22 3.08 2jxyA17 ARG 341 HD3 -0.00 0.05 -0.06 -0.04 3.22 3.17 2jxyA17 ASN 342 H -0.02 -0.09 -0.33 -0.55 8.53 7.54 2jxyA17 ASN 342 HA -0.02 0.02 0.33 -0.75 4.76 4.34 2jxyA17 ASN 342 HB2 -0.00 -0.01 -0.33 -0.04 2.88 2.50 2jxyA17 ASN 342 HB3 -0.00 0.16 0.35 -0.04 2.79 3.26 2jxyA17 ASN 342 HD21 0.00 0.01 0.11 -0.04 7.03 7.11 2jxyA17 ASN 342 HD22 0.00 -0.00 0.05 -0.04 7.74 7.75 2jxyA17 GLN 343 H -0.04 0.19 0.16 -0.55 8.47 8.23 2jxyA17 GLN 343 HA -0.01 0.26 1.01 -0.75 4.36 4.86 2jxyA17 GLN 343 HB2 0.01 0.05 0.06 -0.04 2.15 2.22 2jxyA17 GLN 343 HB3 -0.01 0.03 -0.17 -0.04 2.02 1.83 2jxyA17 GLN 343 HG2 -0.06 -0.10 -0.04 -0.04 2.40 2.16 2jxyA17 GLN 343 HG3 -0.09 -0.08 -0.12 -0.04 2.39 2.06 2jxyA17 GLN 343 HE21 0.05 0.04 -0.10 -0.04 6.97 6.93 2jxyA17 GLN 343 HE22 -0.01 -0.04 -0.08 -0.04 7.69 7.52 2jxyA17 VAL 344 H 0.01 0.44 0.22 -0.55 8.24 8.36 2jxyA17 VAL 344 HA -0.05 0.04 0.90 -0.75 4.13 4.27 2jxyA17 VAL 344 HB -0.01 0.03 0.02 -0.04 2.12 2.12 2jxyA17 VAL 344 HG13 -0.06 -0.01 -0.15 -0.04 0.97 0.70 2jxyA17 VAL 344 HG23 0.03 0.01 -0.38 -0.04 0.95 0.57 2jxyA17 PHE 345 H 0.05 0.25 0.13 -0.55 8.34 8.22 2jxyA17 PHE 345 HA 0.04 0.22 1.07 -0.75 4.62 5.19 2jxyA17 PHE 345 HB2 0.07 -0.02 -0.03 -0.04 3.15 3.13 2jxyA17 PHE 345 HB3 -0.01 0.30 0.23 -0.04 3.06 3.55 2jxyA17 PHE 345 HD2 0.23 -0.09 -0.06 -0.04 7.28 7.32 2jxyA17 PHE 345 HE2 0.14 0.01 -0.14 -0.04 7.38 7.35 2jxyA17 PHE 345 HZ 0.20 -0.02 -0.14 -0.04 7.32 7.33 2jxyA17 LEU 346 H -0.42 0.50 0.15 -0.55 8.37 8.06 2jxyA17 LEU 346 HA -0.30 0.13 1.05 -0.75 4.35 4.48 2jxyA17 LEU 346 HB2 -0.36 -0.03 0.02 -0.04 1.64 1.22 2jxyA17 LEU 346 HB3 -0.37 0.07 -0.00 -0.04 1.64 1.30 2jxyA17 LEU 346 HG -0.75 0.01 -0.11 -0.04 1.64 0.76 2jxyA17 LEU 346 HD13 -0.47 0.02 -0.01 -0.04 0.93 0.43 2jxyA17 LEU 346 HD23 -0.48 0.04 -0.43 -0.04 0.89 -0.02 2jxyA17 PHE 347 H -0.06 0.38 0.28 -0.55 8.34 8.39 2jxyA17 PHE 347 HA -0.10 0.11 0.86 -0.75 4.62 4.74 2jxyA17 PHE 347 HB2 0.37 -0.05 0.02 -0.04 3.15 3.45 2jxyA17 PHE 347 HB3 0.19 0.29 0.23 -0.04 3.06 3.72 2jxyA17 PHE 347 HD2 0.22 -0.09 -0.05 -0.04 7.28 7.32 2jxyA17 PHE 347 HE2 0.18 0.05 0.02 -0.04 7.38 7.59 2jxyA17 PHE 347 HZ 0.17 -0.01 0.06 -0.04 7.32 7.50 2jxyA17 LYS 348 H -0.42 0.72 0.33 -0.55 8.42 8.50 2jxyA17 LYS 348 HA -0.63 -0.03 0.64 -0.75 4.32 3.55 2jxyA17 LYS 348 HB2 -0.25 0.09 -0.24 -0.04 1.87 1.43 2jxyA17 LYS 348 HB3 -0.17 -0.02 -0.05 -0.04 1.79 1.51 2jxyA17 LYS 348 HG2 -0.20 -0.08 -0.16 -0.04 1.46 0.98 2jxyA17 LYS 348 HG3 -0.17 -0.03 -0.26 -0.04 1.46 0.97 2jxyA17 LYS 348 HD2 -0.16 -0.05 -0.18 -0.04 1.69 1.26 2jxyA17 LYS 348 HD3 -0.15 0.04 -0.64 -0.04 1.68 0.89 2jxyA17 LYS 348 HE2 -0.05 0.09 0.09 -0.04 2.99 3.07 2jxyA17 LYS 348 HE3 -0.08 -0.14 -0.03 -0.04 2.99 2.70 2jxyA17 ASP 349 H -0.49 0.10 0.21 -0.55 8.40 7.67 2jxyA17 ASP 349 HA -0.03 0.06 0.40 -0.75 4.63 4.30 2jxyA17 ASP 349 HB2 -0.01 0.15 0.28 -0.04 2.71 3.09 2jxyA17 ASP 349 HB3 0.00 -0.06 0.22 -0.04 2.70 2.81 2jxyA17 ASP 350 H 0.04 0.13 0.20 -0.55 8.40 8.22 2jxyA17 ASP 350 HA 0.22 0.13 0.72 -0.75 4.63 4.95 2jxyA17 ASP 350 HB2 0.08 -0.15 0.29 -0.04 2.71 2.88 2jxyA17 ASP 350 HB3 0.06 0.03 0.18 -0.04 2.70 2.93 2jxyA17 LYS 351 H 0.10 0.54 -0.73 -0.55 8.42 7.77 2jxyA17 LYS 351 HA 0.15 0.05 0.71 -0.75 4.32 4.48 2jxyA17 LYS 351 HB2 0.21 -0.05 -0.03 -0.04 1.87 1.95 2jxyA17 LYS 351 HB3 -0.15 0.05 0.03 -0.04 1.79 1.68 2jxyA17 LYS 351 HG2 -0.04 0.11 0.26 -0.04 1.46 1.74 2jxyA17 LYS 351 HG3 0.03 -0.27 -0.59 -0.04 1.46 0.60 2jxyA17 LYS 351 HD2 -0.07 -0.08 -0.05 -0.04 1.69 1.45 2jxyA17 LYS 351 HD3 -0.10 0.12 -0.03 -0.04 1.68 1.63 2jxyA17 LYS 351 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 2jxyA17 LYS 351 HE3 0.04 -0.10 -0.08 -0.04 2.99 2.81 2jxyA17 TYR 352 H -0.39 0.38 0.07 -0.55 8.29 7.80 2jxyA17 TYR 352 HA 0.13 0.15 0.94 -0.75 4.56 5.03 2jxyA17 TYR 352 HB2 -0.10 0.08 -0.11 -0.04 3.06 2.89 2jxyA17 TYR 352 HB3 0.32 -0.06 -0.16 -0.04 2.98 3.04 2jxyA17 TYR 352 HD2 0.31 -0.04 -0.29 -0.04 7.15 7.09 2jxyA17 TYR 352 HE2 0.11 -0.05 -0.47 -0.04 6.85 6.40 2jxyA17 TRP 353 H 0.34 0.43 0.30 -0.55 7.97 8.49 2jxyA17 TRP 353 HA -0.04 0.25 0.80 -0.75 4.62 4.88 2jxyA17 TRP 353 HB2 -0.20 0.01 0.15 -0.04 3.23 3.15 2jxyA17 TRP 353 HB3 -0.15 -0.02 0.03 -0.04 3.23 3.05 2jxyA17 TRP 353 HD1 -0.08 0.07 -0.01 -0.04 7.22 7.16 2jxyA17 TRP 353 HE1 -0.05 -0.07 -0.06 -0.04 10.20 9.98 2jxyA17 TRP 353 HE3 -0.15 -0.09 -0.18 -0.04 7.59 7.14 2jxyA17 TRP 353 HZ2 -0.07 -0.04 -0.09 -0.04 7.44 7.21 2jxyA17 TRP 353 HZ3 -0.12 0.06 -0.18 -0.04 7.13 6.85 2jxyA17 TRP 353 HH2 -0.09 -0.00 -0.07 -0.04 7.19 6.99 2jxyA17 LEU 354 H 0.11 0.24 0.18 -0.55 8.37 8.35 2jxyA17 LEU 354 HA 0.11 0.20 1.05 -0.75 4.35 4.95 2jxyA17 LEU 354 HB2 0.24 0.06 -0.08 -0.04 1.64 1.82 2jxyA17 LEU 354 HB3 -0.07 -0.02 0.17 -0.04 1.64 1.69 2jxyA17 LEU 354 HG 0.05 0.00 -0.04 -0.04 1.64 1.62 2jxyA17 LEU 354 HD13 -0.07 -0.03 -0.40 -0.04 0.93 0.40 2jxyA17 LEU 354 HD23 0.13 0.03 -0.01 -0.04 0.89 1.01 2jxyA17 ILE 355 H -0.01 0.51 0.15 -0.55 8.25 8.35 2jxyA17 ILE 355 HA -0.01 0.07 0.58 -0.75 4.18 4.06 2jxyA17 ILE 355 HB -0.10 -0.03 -0.03 -0.04 1.89 1.69 2jxyA17 ILE 355 HG12 -0.49 0.02 -0.13 -0.04 1.49 0.84 2jxyA17 ILE 355 HG13 -0.11 0.09 -0.12 -0.04 1.21 1.03 2jxyA17 ILE 355 HG23 0.13 -0.02 -0.44 -0.04 0.93 0.56 2jxyA17 ILE 355 HD13 -0.22 -0.06 -0.29 -0.04 0.88 0.28 2jxyA17 SER 356 H -0.01 0.39 -0.06 -0.55 8.46 8.23 2jxyA17 SER 356 HA -0.00 0.13 0.85 -0.75 4.49 4.71 2jxyA17 SER 356 HB2 -0.02 0.02 0.06 -0.04 3.95 3.96 2jxyA17 SER 356 HB3 -0.05 -0.02 0.05 -0.04 3.93 3.86 2jxyA17 ASN 357 H 0.02 0.28 0.05 -0.55 8.53 8.34 2jxyA17 ASN 357 HA 0.02 0.09 0.37 -0.75 4.76 4.49 2jxyA17 ASN 357 HB2 0.02 0.05 0.44 -0.04 2.88 3.35 2jxyA17 ASN 357 HB3 0.01 -0.03 0.07 -0.04 2.79 2.80 2jxyA17 ASN 357 HD21 0.00 0.01 0.00 -0.04 7.03 7.00 2jxyA17 ASN 357 HD22 -0.01 -0.03 -0.07 -0.04 7.74 7.59 2jxyA17 LEU 358 H 0.05 0.57 -0.43 -0.55 8.37 8.01 2jxyA17 LEU 358 HA 0.17 0.07 0.34 -0.75 4.35 4.18 2jxyA17 LEU 358 HB2 0.04 0.12 0.00 -0.04 1.64 1.76 2jxyA17 LEU 358 HB3 0.04 -0.06 -0.15 -0.04 1.64 1.43 2jxyA17 LEU 358 HG 0.10 -0.01 -0.27 -0.04 1.64 1.43 2jxyA17 LEU 358 HD13 -0.04 0.00 -0.05 -0.04 0.93 0.80 2jxyA17 LEU 358 HD23 0.03 -0.02 -0.08 -0.04 0.89 0.78 2jxyA17 ARG 359 H 0.04 0.17 0.14 -0.55 8.46 8.27 2jxyA17 ARG 359 HA 0.08 0.19 0.75 -0.75 4.34 4.60 2jxyA17 ARG 359 HB2 0.02 -0.02 0.19 -0.04 1.90 2.05 2jxyA17 ARG 359 HB3 0.02 0.09 0.01 -0.04 1.80 1.89 2jxyA17 ARG 359 HG2 0.05 -0.05 -0.07 -0.04 1.67 1.56 2jxyA17 ARG 359 HG3 0.02 -0.01 0.03 -0.04 1.67 1.67 2jxyA17 ARG 359 HD2 0.04 0.06 0.04 -0.04 3.22 3.32 2jxyA17 ARG 359 HD3 0.05 0.01 0.01 -0.04 3.22 3.25 2jxyA17 PRO 360 HA -0.02 0.05 0.84 -0.51 4.44 4.81 2jxyA17 PRO 360 HB2 0.17 0.06 -0.06 -0.04 2.28 2.41 2jxyA17 PRO 360 HB3 0.02 -0.11 -0.27 -0.04 2.02 1.62 2jxyA17 PRO 360 HG2 0.05 0.09 0.09 -0.04 2.03 2.22 2jxyA17 PRO 360 HG3 -0.07 0.02 0.01 -0.04 2.03 1.95 2jxyA17 PRO 360 HD2 0.05 0.03 0.25 -0.04 3.68 3.97 2jxyA17 PRO 360 HD3 0.07 0.35 0.36 -0.04 3.65 4.39 2jxyA17 GLU 361 H -0.15 0.32 0.34 -0.55 8.60 8.56 2jxyA17 GLU 361 HA -0.13 0.07 0.40 -0.75 4.29 3.88 2jxyA17 GLU 361 HB2 -0.86 -0.08 0.15 -0.04 2.09 1.26 2jxyA17 GLU 361 HB3 -0.52 0.10 0.01 -0.04 1.99 1.54 2jxyA17 GLU 361 HG2 -0.24 -0.01 0.18 -0.04 2.34 2.22 2jxyA17 GLU 361 HG3 -0.56 -0.04 0.10 -0.04 2.34 1.80 2jxyA17 PRO 362 HA 0.07 0.04 0.57 -0.51 4.44 4.60 2jxyA17 PRO 362 HB2 0.02 0.00 0.00 -0.04 2.28 2.26 2jxyA17 PRO 362 HB3 0.03 0.03 0.11 -0.04 2.02 2.14 2jxyA17 PRO 362 HG2 -0.01 0.01 0.10 -0.04 2.03 2.09 2jxyA17 PRO 362 HG3 -0.00 0.03 0.09 -0.04 2.03 2.10 2jxyA17 PRO 362 HD2 -0.07 0.06 0.21 -0.04 3.68 3.84 2jxyA17 PRO 362 HD3 -0.04 0.17 0.20 -0.04 3.65 3.93 2jxyA17 ASN 363 H 0.08 0.09 0.15 -0.55 8.53 8.31 2jxyA17 ASN 363 HA 0.02 -0.02 0.36 -0.75 4.76 4.36 2jxyA17 ASN 363 HB2 0.02 0.17 -0.27 -0.04 2.88 2.76 2jxyA17 ASN 363 HB3 -0.00 -0.00 0.28 -0.04 2.79 3.02 2jxyA17 ASN 363 HD21 0.03 -0.08 -0.13 -0.04 7.03 6.81 2jxyA17 ASN 363 HD22 0.02 0.00 -0.01 -0.04 7.74 7.71 2jxyA17 TYR 364 H -0.13 0.07 -0.08 -0.55 8.29 7.60 2jxyA17 TYR 364 HA -0.30 0.22 0.78 -0.75 4.56 4.50 2jxyA17 TYR 364 HB2 -0.23 0.20 -0.32 -0.04 3.06 2.67 2jxyA17 TYR 364 HB3 -0.56 -0.08 0.24 -0.04 2.98 2.54 2jxyA17 TYR 364 HD2 -0.21 0.09 0.02 -0.04 7.15 7.01 2jxyA17 TYR 364 HE2 -0.07 -0.01 0.00 -0.04 6.85 6.74 2jxyA17 PRO 365 HA -1.23 0.12 0.46 -0.51 4.44 3.29 2jxyA17 PRO 365 HB2 -0.22 0.04 0.17 -0.04 2.28 2.22 2jxyA17 PRO 365 HB3 -0.19 0.00 0.07 -0.04 2.02 1.86 2jxyA17 PRO 365 HG2 -0.17 0.05 -0.03 -0.04 2.03 1.84 2jxyA17 PRO 365 HG3 -0.11 0.00 -0.00 -0.04 2.03 1.88 2jxyA17 PRO 365 HD2 -0.26 0.21 -0.21 -0.04 3.68 3.38 2jxyA17 PRO 365 HD3 -0.18 -0.10 -0.36 -0.04 3.65 2.97 2jxyA17 LYS 366 H -0.86 0.57 -0.59 -0.55 8.42 6.98 2jxyA17 LYS 366 HA -0.47 0.01 0.29 -0.75 4.32 3.40 2jxyA17 LYS 366 HB2 -1.11 0.26 0.16 -0.04 1.87 1.14 2jxyA17 LYS 366 HB3 -1.41 -0.06 -0.05 -0.04 1.79 0.23 2jxyA17 LYS 366 HG2 -0.47 -0.00 -0.01 -0.04 1.46 0.94 2jxyA17 LYS 366 HG3 -0.53 -0.02 0.01 -0.04 1.46 0.89 2jxyA17 LYS 366 HD2 -1.43 0.14 0.04 -0.04 1.69 0.40 2jxyA17 LYS 366 HD3 -1.99 -0.01 0.01 -0.04 1.68 -0.35 2jxyA17 LYS 366 HE2 -0.77 -0.16 -0.27 -0.04 2.99 1.76 2jxyA17 LYS 366 HE3 -1.50 0.08 0.03 -0.04 2.99 1.56 2jxyA17 SER 367 H -0.11 0.18 0.17 -0.55 8.46 8.16 2jxyA17 SER 367 HA 0.09 0.36 1.18 -0.75 4.49 5.37 2jxyA17 SER 367 HB2 0.15 -0.22 0.09 -0.04 3.95 3.93 2jxyA17 SER 367 HB3 0.00 0.18 0.15 -0.04 3.93 4.23 2jxyA17 ILE 368 H 0.37 0.29 -0.18 -0.55 8.25 8.17 2jxyA17 ILE 368 HA 0.21 0.16 0.25 -0.75 4.18 4.05 2jxyA17 ILE 368 HB 0.07 -0.01 -0.09 -0.04 1.89 1.82 2jxyA17 ILE 368 HG12 0.34 0.08 -0.01 -0.04 1.49 1.86 2jxyA17 ILE 368 HG13 0.23 -0.11 -0.00 -0.04 1.21 1.28 2jxyA17 ILE 368 HG23 0.15 0.03 -0.17 -0.04 0.93 0.90 2jxyA17 ILE 368 HD13 0.24 0.04 -0.20 -0.04 0.88 0.92 2jxyA17 HIS 369 H 0.25 0.21 -0.21 -0.55 8.41 8.12 2jxyA17 HIS 369 HA 0.09 -0.14 0.44 -0.75 4.63 4.26 2jxyA17 HIS 369 HB2 -0.13 0.04 0.12 -0.04 3.26 3.25 2jxyA17 HIS 369 HB3 -0.03 0.02 0.12 -0.04 3.20 3.27 2jxyA17 HIS 369 HD2 -0.54 0.02 0.02 -0.04 6.97 6.43 2jxyA17 HIS 369 HE1 -0.08 0.01 -0.07 -0.04 7.75 7.56 2jxyA17 SER 370 H 0.14 0.38 -0.68 -0.55 8.46 7.76 2jxyA17 SER 370 HA -0.16 0.05 0.38 -0.75 4.49 4.01 2jxyA17 SER 370 HB2 0.07 -0.03 0.18 -0.04 3.95 4.12 2jxyA17 SER 370 HB3 0.05 0.03 0.01 -0.04 3.93 3.98 2jxyA17 PHE 371 H 0.06 0.36 -0.70 -0.55 8.34 7.50 2jxyA17 PHE 371 HA -0.12 0.05 0.25 -0.75 4.62 4.05 2jxyA17 PHE 371 HB2 -0.06 0.05 -0.62 -0.04 3.15 2.48 2jxyA17 PHE 371 HB3 -0.08 -0.06 0.12 -0.04 3.06 3.00 2jxyA17 PHE 371 HD2 -0.09 0.10 0.15 -0.04 7.28 7.40 2jxyA17 PHE 371 HE2 -0.06 0.02 0.06 -0.04 7.38 7.36 2jxyA17 PHE 371 HZ -0.05 -0.03 0.04 -0.04 7.32 7.23 2jxyA17 GLY 372 H -0.10 0.12 -0.05 -0.55 8.43 7.85 2jxyA17 GLY 372 HA2 -0.40 0.05 0.46 -0.51 4.01 3.61 2jxyA17 GLY 372 HA3 -0.20 -0.02 0.24 -0.51 4.01 3.52 2jxyA17 PHE 373 H 0.09 0.09 -0.13 -0.55 8.34 7.83 2jxyA17 PHE 373 HA -0.14 -0.07 0.23 -0.75 4.62 3.88 2jxyA17 PHE 373 HB2 0.01 -0.06 0.10 -0.04 3.15 3.16 2jxyA17 PHE 373 HB3 -0.08 0.09 0.17 -0.04 3.06 3.20 2jxyA17 PHE 373 HD2 -0.08 0.17 0.01 -0.04 7.28 7.33 2jxyA17 PHE 373 HE2 -0.27 -0.03 -0.03 -0.04 7.38 7.00 2jxyA17 PHE 373 HZ -0.30 -0.02 0.08 -0.04 7.32 7.04 2jxyA17 PRO 374 HA -0.27 0.16 0.57 -0.51 4.44 4.39 2jxyA17 PRO 374 HB2 -0.33 -0.01 0.03 -0.04 2.28 1.94 2jxyA17 PRO 374 HB3 -0.32 0.07 0.06 -0.04 2.02 1.78 2jxyA17 PRO 374 HG2 -0.68 -0.10 0.07 -0.04 2.03 1.27 2jxyA17 PRO 374 HG3 -0.50 0.07 -0.01 -0.04 2.03 1.55 2jxyA17 PRO 374 HD2 -0.50 -0.15 0.08 -0.04 3.68 3.07 2jxyA17 PRO 374 HD3 -0.36 0.13 -0.24 -0.04 3.65 3.15 2jxyA17 ASN 375 H -0.57 -0.03 0.02 -0.55 8.53 7.40 2jxyA17 ASN 375 HA -0.26 0.31 0.99 -0.75 4.76 5.04 2jxyA17 ASN 375 HB2 -0.10 0.05 -0.04 -0.04 2.88 2.75 2jxyA17 ASN 375 HB3 -0.16 -0.15 0.13 -0.04 2.79 2.57 2jxyA17 ASN 375 HD21 0.06 0.00 -0.02 -0.04 7.03 7.02 2jxyA17 ASN 375 HD22 0.06 -0.00 -0.03 -0.04 7.74 7.72 2jxyA17 PHE 376 H -0.26 0.09 -0.01 -0.55 8.34 7.60 2jxyA17 PHE 376 HA -0.17 0.23 0.68 -0.75 4.62 4.61 2jxyA17 PHE 376 HB2 -0.05 -0.03 -0.17 -0.04 3.15 2.86 2jxyA17 PHE 376 HB3 -0.00 -0.02 0.21 -0.04 3.06 3.21 2jxyA17 PHE 376 HD2 0.09 0.00 -0.05 -0.04 7.28 7.28 2jxyA17 PHE 376 HE2 0.10 -0.01 -0.02 -0.04 7.38 7.41 2jxyA17 PHE 376 HZ 0.08 -0.01 -0.01 -0.04 7.32 7.34 2jxyA17 VAL 377 H -0.46 0.17 -0.03 -0.55 8.24 7.38 2jxyA17 VAL 377 HA 0.04 0.22 0.92 -0.75 4.13 4.56 2jxyA17 VAL 377 HB -0.20 -0.02 -0.03 -0.04 2.12 1.83 2jxyA17 VAL 377 HG13 0.00 0.01 -0.17 -0.04 0.97 0.76 2jxyA17 VAL 377 HG23 -0.48 0.02 -0.17 -0.04 0.95 0.28 2jxyA17 LYS 378 H 0.18 0.10 0.06 -0.55 8.42 8.20 2jxyA17 LYS 378 HA 0.24 0.03 0.28 -0.75 4.32 4.12 2jxyA17 LYS 378 HB2 0.13 -0.07 -0.02 -0.04 1.87 1.88 2jxyA17 LYS 378 HB3 0.15 0.25 0.11 -0.04 1.79 2.25 2jxyA17 LYS 378 HG2 0.19 -0.14 -0.08 -0.04 1.46 1.39 2jxyA17 LYS 378 HG3 0.14 0.02 -0.14 -0.04 1.46 1.44 2jxyA17 LYS 378 HD2 0.17 -0.03 -0.87 -0.04 1.69 0.92 2jxyA17 LYS 378 HD3 0.27 0.06 -0.25 -0.04 1.68 1.72 2jxyA17 LYS 378 HE2 0.03 -0.03 -0.09 -0.04 2.99 2.86 2jxyA17 LYS 378 HE3 -0.12 0.03 -0.13 -0.04 2.99 2.73 2jxyA17 LYS 379 H 0.23 0.13 0.14 -0.55 8.42 8.37 2jxyA17 LYS 379 HA 0.45 0.18 1.04 -0.75 4.32 5.24 2jxyA17 LYS 379 HB2 0.22 0.13 0.09 -0.04 1.87 2.26 2jxyA17 LYS 379 HB3 0.19 -0.03 -0.02 -0.04 1.79 1.89 2jxyA17 LYS 379 HG2 0.21 -0.10 0.23 -0.04 1.46 1.76 2jxyA17 LYS 379 HG3 0.20 0.06 -0.01 -0.04 1.46 1.68 2jxyA17 LYS 379 HD2 0.16 0.00 0.00 -0.04 1.69 1.81 2jxyA17 LYS 379 HD3 0.18 -0.01 0.03 -0.04 1.68 1.84 2jxyA17 LYS 379 HE2 0.15 -0.02 0.02 -0.04 2.99 3.10 2jxyA17 LYS 379 HE3 0.14 0.05 0.01 -0.04 2.99 3.15 2jxyA17 ILE 380 H 0.66 0.17 0.13 -0.55 8.25 8.66 2jxyA17 ILE 380 HA 0.22 0.14 0.94 -0.75 4.18 4.72 2jxyA17 ILE 380 HB -0.31 0.00 -0.08 -0.04 1.89 1.46 2jxyA17 ILE 380 HG12 0.10 0.01 -0.19 -0.04 1.49 1.36 2jxyA17 ILE 380 HG13 0.04 -0.14 -0.41 -0.04 1.21 0.66 2jxyA17 ILE 380 HG23 0.13 -0.01 0.01 -0.04 0.93 1.02 2jxyA17 ILE 380 HD13 -0.50 0.02 -0.15 -0.04 0.88 0.21 2jxyA17 ASP 381 H 0.24 0.42 0.45 -0.55 8.40 8.97 2jxyA17 ASP 381 HA 0.24 0.14 1.00 -0.75 4.63 5.26 2jxyA17 ASP 381 HB2 0.26 0.02 0.29 -0.04 2.71 3.24 2jxyA17 ASP 381 HB3 0.27 0.24 0.14 -0.04 2.70 3.31 2jxyA17 ALA 382 H 0.24 0.19 0.44 -0.55 8.40 8.72 2jxyA17 ALA 382 HA 0.18 0.14 0.83 -0.75 4.34 4.73 2jxyA17 ALA 382 HB3 0.35 -0.00 -0.02 -0.04 1.41 1.69 2jxyA17 ALA 383 H 0.04 0.31 0.25 -0.55 8.40 8.46 2jxyA17 ALA 383 HA -0.49 0.31 0.80 -0.75 4.34 4.20 2jxyA17 ALA 383 HB3 -0.58 -0.03 -0.13 -0.04 1.41 0.63 2jxyA17 VAL 384 H -0.32 0.60 0.29 -0.55 8.24 8.27 2jxyA17 VAL 384 HA 0.08 0.14 0.93 -0.75 4.13 4.52 2jxyA17 VAL 384 HB 0.07 -0.01 0.07 -0.04 2.12 2.20 2jxyA17 VAL 384 HG13 0.07 -0.07 -0.37 -0.04 0.97 0.56 2jxyA17 VAL 384 HG23 -0.11 -0.01 -0.11 -0.04 0.95 0.68 2jxyA17 PHE 385 H 0.29 0.15 0.22 -0.55 8.34 8.45 2jxyA17 PHE 385 HA -0.09 0.15 0.92 -0.75 4.62 4.84 2jxyA17 PHE 385 HB2 -0.11 0.03 -0.04 -0.04 3.15 2.98 2jxyA17 PHE 385 HB3 0.33 0.01 0.10 -0.04 3.06 3.46 2jxyA17 PHE 385 HD2 0.13 0.02 -0.16 -0.04 7.28 7.23 2jxyA17 PHE 385 HE2 0.04 0.00 -0.15 -0.04 7.38 7.23 2jxyA17 PHE 385 HZ -0.14 0.05 -0.09 -0.04 7.32 7.09 2jxyA17 ASN 386 H -0.52 0.44 0.17 -0.55 8.53 8.08 2jxyA17 ASN 386 HA -0.95 0.28 1.01 -0.75 4.76 4.34 2jxyA17 ASN 386 HB2 0.07 0.10 0.19 -0.04 2.88 3.20 2jxyA17 ASN 386 HB3 -0.10 -0.17 0.08 -0.04 2.79 2.55 2jxyA17 ASN 386 HD21 0.05 -0.04 -0.06 -0.04 7.03 6.94 2jxyA17 ASN 386 HD22 -0.86 0.05 -0.11 -0.04 7.74 6.78 2jxyA17 PRO 387 HA -0.48 0.11 0.55 -0.51 4.44 4.11 2jxyA17 PRO 387 HB2 -0.14 0.09 0.04 -0.04 2.28 2.22 2jxyA17 PRO 387 HB3 0.04 0.04 0.09 -0.04 2.02 2.15 2jxyA17 PRO 387 HG2 -0.03 0.07 0.04 -0.04 2.03 2.07 2jxyA17 PRO 387 HG3 0.19 0.07 0.05 -0.04 2.03 2.30 2jxyA17 PRO 387 HD2 -0.70 0.10 0.22 -0.04 3.68 3.27 2jxyA17 PRO 387 HD3 -0.91 0.24 0.08 -0.04 3.65 3.02 2jxyA17 ARG 388 H -0.32 0.05 -0.25 -0.55 8.46 7.39 2jxyA17 ARG 388 HA -0.16 0.20 0.58 -0.75 4.34 4.21 2jxyA17 ARG 388 HB2 -0.29 -0.05 0.08 -0.04 1.90 1.59 2jxyA17 ARG 388 HB3 -0.39 0.06 -0.09 -0.04 1.80 1.34 2jxyA17 ARG 388 HG2 -0.48 0.03 -0.00 -0.04 1.67 1.17 2jxyA17 ARG 388 HG3 -0.26 0.05 0.08 -0.04 1.67 1.50 2jxyA17 ARG 388 HD2 -0.16 0.01 -0.06 -0.04 3.22 2.97 2jxyA17 ARG 388 HD3 -0.23 -0.04 -0.01 -0.04 3.22 2.91 2jxyA17 PHE 389 H 0.05 0.00 -0.19 -0.55 8.34 7.65 2jxyA17 PHE 389 HA 0.16 0.28 0.82 -0.75 4.62 5.13 2jxyA17 PHE 389 HB2 0.18 -0.07 0.04 -0.04 3.15 3.27 2jxyA17 PHE 389 HB3 0.20 0.00 0.02 -0.04 3.06 3.24 2jxyA17 PHE 389 HD2 0.22 -0.02 -0.02 -0.04 7.28 7.42 2jxyA17 PHE 389 HE2 0.28 0.01 -0.05 -0.04 7.38 7.58 2jxyA17 PHE 389 HZ 0.19 0.02 -0.04 -0.04 7.32 7.45 2jxyA17 TYR 390 H 0.02 0.04 -0.24 -0.55 8.29 7.56 2jxyA17 TYR 390 HA 0.30 0.00 0.35 -0.75 4.56 4.46 2jxyA17 TYR 390 HB2 0.14 0.18 -0.51 -0.04 3.06 2.83 2jxyA17 TYR 390 HB3 0.15 -0.15 0.24 -0.04 2.98 3.19 2jxyA17 TYR 390 HD2 0.10 -0.04 -0.16 -0.04 7.15 7.00 2jxyA17 TYR 390 HE2 0.06 0.00 0.01 -0.04 6.85 6.88 2jxyA17 ARG 391 H 0.24 0.17 -0.26 -0.55 8.46 8.05 2jxyA17 ARG 391 HA 0.22 -0.01 1.02 -0.75 4.34 4.81 2jxyA17 ARG 391 HB2 0.15 -0.06 -0.11 -0.04 1.90 1.83 2jxyA17 ARG 391 HB3 0.02 0.12 0.01 -0.04 1.80 1.91 2jxyA17 ARG 391 HG2 0.15 -0.06 -0.05 -0.04 1.67 1.67 2jxyA17 ARG 391 HG3 0.18 0.28 -0.15 -0.04 1.67 1.94 2jxyA17 ARG 391 HD2 -0.11 -0.01 -0.18 -0.04 3.22 2.88 2jxyA17 ARG 391 HD3 -0.02 -0.00 -0.45 -0.04 3.22 2.71 2jxyA17 THR 392 H 0.15 0.40 0.21 -0.55 8.28 8.49 2jxyA17 THR 392 HA 0.14 0.15 1.11 -0.75 4.39 5.04 2jxyA17 THR 392 HB 0.19 -0.02 0.02 -0.04 4.32 4.47 2jxyA17 THR 392 HG23 -0.53 0.01 -0.31 -0.04 1.22 0.35 2jxyA17 TYR 393 H 0.22 0.52 0.30 -0.55 8.29 8.78 2jxyA17 TYR 393 HA 0.03 0.12 0.69 -0.75 4.56 4.64 2jxyA17 TYR 393 HB2 -0.24 -0.01 0.15 -0.04 3.06 2.91 2jxyA17 TYR 393 HB3 -0.50 0.02 -0.08 -0.04 2.98 2.38 2jxyA17 TYR 393 HD2 0.02 -0.02 -0.16 -0.04 7.15 6.95 2jxyA17 TYR 393 HE2 0.17 -0.02 -0.12 -0.04 6.85 6.85 2jxyA17 PHE 394 H 0.05 0.64 0.35 -0.55 8.34 8.83 2jxyA17 PHE 394 HA -0.20 0.22 1.08 -0.75 4.62 4.95 2jxyA17 PHE 394 HB2 -0.48 0.03 0.03 -0.04 3.15 2.69 2jxyA17 PHE 394 HB3 -0.16 -0.03 -0.06 -0.04 3.06 2.76 2jxyA17 PHE 394 HD2 -0.30 0.09 -0.12 -0.04 7.28 6.90 2jxyA17 PHE 394 HE2 -0.14 -0.03 -0.14 -0.04 7.38 7.04 2jxyA17 PHE 394 HZ -0.15 0.00 -0.14 -0.04 7.32 6.99 2jxyA17 PHE 395 H 0.02 0.45 0.21 -0.55 8.34 8.46 2jxyA17 PHE 395 HA 0.25 0.17 0.95 -0.75 4.62 5.25 2jxyA17 PHE 395 HB2 0.16 -0.03 0.23 -0.04 3.15 3.46 2jxyA17 PHE 395 HB3 0.16 0.06 0.05 -0.04 3.06 3.29 2jxyA17 PHE 395 HD2 0.17 0.04 -0.12 -0.04 7.28 7.34 2jxyA17 PHE 395 HE2 0.06 -0.02 -0.17 -0.04 7.38 7.21 2jxyA17 PHE 395 HZ 0.08 -0.01 -0.16 -0.04 7.32 7.18 2jxyA17 VAL 396 H 0.42 0.46 0.27 -0.55 8.24 8.84 2jxyA17 VAL 396 HA 0.30 0.07 1.02 -0.75 4.13 4.77 2jxyA17 VAL 396 HB 0.64 -0.01 0.06 -0.04 2.12 2.78 2jxyA17 VAL 396 HG13 0.28 0.05 0.00 -0.04 0.97 1.27 2jxyA17 VAL 396 HG23 0.27 -0.03 -0.24 -0.04 0.95 0.91 2jxyA17 ASP 397 H 0.22 0.14 0.18 -0.55 8.40 8.39 2jxyA17 ASP 397 HA 0.15 0.05 0.37 -0.75 4.63 4.44 2jxyA17 ASP 397 HB2 0.17 0.14 0.16 -0.04 2.71 3.14 2jxyA17 ASP 397 HB3 0.13 -0.05 0.21 -0.04 2.70 2.95 2jxyA17 ASN 398 H 0.07 0.12 0.15 -0.55 8.53 8.33 2jxyA17 ASN 398 HA 0.03 0.28 0.66 -0.75 4.76 4.97 2jxyA17 ASN 398 HB2 -0.01 -0.04 0.23 -0.04 2.88 3.02 2jxyA17 ASN 398 HB3 0.02 -0.02 0.12 -0.04 2.79 2.87 2jxyA17 ASN 398 HD21 0.04 -0.06 0.12 -0.04 7.03 7.09 2jxyA17 ASN 398 HD22 0.03 0.03 0.04 -0.04 7.74 7.79 2jxyA17 GLN 399 H 0.06 0.60 -0.58 -0.55 8.47 8.01 2jxyA17 GLN 399 HA -0.14 0.17 1.03 -0.75 4.36 4.66 2jxyA17 GLN 399 HB2 -0.28 0.05 0.03 -0.04 2.15 1.90 2jxyA17 GLN 399 HB3 -0.96 -0.01 0.09 -0.04 2.02 1.09 2jxyA17 GLN 399 HG2 -0.19 0.21 0.11 -0.04 2.40 2.49 2jxyA17 GLN 399 HG3 -0.14 -0.11 -0.14 -0.04 2.39 1.96 2jxyA17 GLN 399 HE21 -0.21 0.03 0.05 -0.04 6.97 6.81 2jxyA17 GLN 399 HE22 -0.25 -0.08 0.02 -0.04 7.69 7.34 2jxyA17 TYR 400 H -0.23 0.53 -0.12 -0.55 8.29 7.91 2jxyA17 TYR 400 HA 0.17 0.20 0.99 -0.75 4.56 5.17 2jxyA17 TYR 400 HB2 0.12 -0.03 -0.58 -0.04 3.06 2.53 2jxyA17 TYR 400 HB3 -0.08 -0.19 -0.41 -0.04 2.98 2.26 2jxyA17 TYR 400 HD2 0.05 0.02 -0.08 -0.04 7.15 7.11 2jxyA17 TYR 400 HE2 -0.23 -0.03 -0.11 -0.04 6.85 6.44 2jxyA17 TRP 401 H 0.36 0.52 0.31 -0.55 7.97 8.62 2jxyA17 TRP 401 HA -0.08 0.33 1.01 -0.75 4.62 5.13 2jxyA17 TRP 401 HB2 -0.10 -0.01 0.09 -0.04 3.23 3.18 2jxyA17 TRP 401 HB3 -0.36 -0.02 0.01 -0.04 3.23 2.82 2jxyA17 TRP 401 HD1 0.04 0.12 0.14 -0.04 7.22 7.48 2jxyA17 TRP 401 HE1 0.02 0.07 0.01 -0.04 10.20 10.25 2jxyA17 TRP 401 HE3 0.07 -0.00 -0.07 -0.04 7.59 7.55 2jxyA17 TRP 401 HZ2 0.01 -0.00 -0.02 -0.04 7.44 7.38 2jxyA17 TRP 401 HZ3 0.08 0.02 -0.07 -0.04 7.13 7.12 2jxyA17 TRP 401 HH2 0.04 -0.02 -0.04 -0.04 7.19 7.13 2jxyA17 ARG 402 H -0.45 0.35 0.22 -0.55 8.46 8.02 2jxyA17 ARG 402 HA -0.38 0.16 0.97 -0.75 4.34 4.34 2jxyA17 ARG 402 HB2 -0.79 0.02 -0.17 -0.04 1.90 0.93 2jxyA17 ARG 402 HB3 -1.78 0.02 0.02 -0.04 1.80 0.02 2jxyA17 ARG 402 HG2 -0.41 -0.03 -0.37 -0.04 1.67 0.81 2jxyA17 ARG 402 HG3 -0.30 0.06 -0.10 -0.04 1.67 1.28 2jxyA17 ARG 402 HD2 -0.28 -0.06 -0.17 -0.04 3.22 2.67 2jxyA17 ARG 402 HD3 -0.64 -0.01 -0.15 -0.04 3.22 2.38 2jxyA17 TYR 403 H -0.12 0.42 0.25 -0.55 8.29 8.29 2jxyA17 TYR 403 HA -0.20 0.03 1.02 -0.75 4.56 4.66 2jxyA17 TYR 403 HB2 -0.09 0.01 -0.00 -0.04 3.06 2.94 2jxyA17 TYR 403 HB3 -0.18 0.04 -0.03 -0.04 2.98 2.77 2jxyA17 TYR 403 HD2 -0.71 0.04 -0.21 -0.04 7.15 6.22 2jxyA17 TYR 403 HE2 -0.74 0.06 -0.14 -0.04 6.85 5.98 2jxyA17 ASP 404 H 0.02 0.24 -0.19 -0.55 8.40 7.92 2jxyA17 ASP 404 HA 0.07 0.20 0.77 -0.75 4.63 4.90 2jxyA17 ASP 404 HB2 -0.00 0.38 0.10 -0.04 2.71 3.15 2jxyA17 ASP 404 HB3 0.03 -0.30 0.01 -0.04 2.70 2.40 2jxyA17 GLU 405 H 0.14 0.33 0.33 -0.55 8.60 8.84 2jxyA17 GLU 405 HA 0.06 0.20 0.67 -0.75 4.29 4.47 2jxyA17 GLU 405 HB2 0.16 -0.03 0.06 -0.04 2.09 2.24 2jxyA17 GLU 405 HB3 0.09 0.06 -0.05 -0.04 1.99 2.05 2jxyA17 GLU 405 HG2 0.03 0.01 -0.10 -0.04 2.34 2.23 2jxyA17 GLU 405 HG3 -0.04 -0.04 -0.12 -0.04 2.34 2.10 2jxyA17 ARG 406 H 0.18 0.29 0.20 -0.55 8.46 8.57 2jxyA17 ARG 406 HA 0.11 0.09 0.35 -0.75 4.34 4.14 2jxyA17 ARG 406 HB2 0.11 0.04 0.04 -0.04 1.90 2.05 2jxyA17 ARG 406 HB3 0.30 -0.01 0.15 -0.04 1.80 2.20 2jxyA17 ARG 406 HG2 0.19 0.10 0.11 -0.04 1.67 2.02 2jxyA17 ARG 406 HG3 0.13 -0.30 0.16 -0.04 1.67 1.62 2jxyA17 ARG 406 HD2 0.04 0.05 -0.36 -0.04 3.22 2.90 2jxyA17 ARG 406 HD3 -0.01 0.01 -0.10 -0.04 3.22 3.09 2jxyA17 ARG 407 H 0.07 -0.11 -0.36 -0.55 8.46 7.51 2jxyA17 ARG 407 HA 0.03 0.20 0.60 -0.75 4.34 4.42 2jxyA17 ARG 407 HB2 0.04 -0.11 0.02 -0.04 1.90 1.81 2jxyA17 ARG 407 HB3 0.02 0.03 -0.15 -0.04 1.80 1.65 2jxyA17 ARG 407 HG2 0.02 -0.01 -0.07 -0.04 1.67 1.57 2jxyA17 ARG 407 HG3 0.02 0.01 -0.03 -0.04 1.67 1.62 2jxyA17 ARG 407 HD2 0.01 0.01 -0.04 -0.04 3.22 3.16 2jxyA17 ARG 407 HD3 0.02 0.07 0.07 -0.04 3.22 3.34 2jxyA17 GLN 408 H 0.04 -0.12 -0.62 -0.55 8.47 7.23 2jxyA17 GLN 408 HA 0.02 0.16 0.36 -0.75 4.36 4.15 2jxyA17 GLN 408 HB2 0.04 0.11 -0.55 -0.04 2.15 1.70 2jxyA17 GLN 408 HB3 0.07 -0.02 0.33 -0.04 2.02 2.35 2jxyA17 GLN 408 HG2 0.05 -0.05 0.07 -0.04 2.40 2.43 2jxyA17 GLN 408 HG3 0.03 0.07 0.02 -0.04 2.39 2.47 2jxyA17 GLN 408 HE21 0.03 -0.03 -0.01 -0.04 6.97 6.91 2jxyA17 GLN 408 HE22 0.02 -0.03 -0.02 -0.04 7.69 7.62 2jxyA17 MET 409 H -0.01 -0.03 -0.07 -0.55 8.47 7.81 2jxyA17 MET 409 HA -0.10 0.24 0.86 -0.75 4.52 4.76 2jxyA17 MET 409 HB2 -0.02 0.10 -0.27 -0.04 2.15 1.92 2jxyA17 MET 409 HB3 -0.03 -0.11 0.06 -0.04 2.03 1.91 2jxyA17 MET 409 HG2 -0.05 -0.06 -0.05 -0.04 2.63 2.43 2jxyA17 MET 409 HG3 -0.11 0.15 -0.17 -0.04 2.56 2.39 2jxyA17 MET 409 HE3 -0.02 -0.02 -0.03 -0.04 2.10 2.00 2jxyA17 MET 410 H -0.27 0.24 0.02 -0.55 8.47 7.91 2jxyA17 MET 410 HA -0.12 -0.25 0.51 -0.75 4.52 3.91 2jxyA17 MET 410 HB2 -1.10 0.05 -0.07 -0.04 2.15 0.99 2jxyA17 MET 410 HB3 -0.96 0.00 0.07 -0.04 2.03 1.10 2jxyA17 MET 410 HG2 -0.57 0.09 -0.04 -0.04 2.63 2.07 2jxyA17 MET 410 HG3 -0.39 -0.07 0.06 -0.04 2.56 2.12 2jxyA17 MET 410 HE3 -0.25 -0.01 -0.05 -0.04 2.10 1.75 2jxyA17 ASP 411 H 0.05 0.24 0.34 -0.55 8.40 8.48 2jxyA17 ASP 411 HA -0.03 0.17 0.69 -0.75 4.63 4.71 2jxyA17 ASP 411 HB2 -0.11 0.02 0.21 -0.04 2.71 2.79 2jxyA17 ASP 411 HB3 -0.01 -0.02 0.06 -0.04 2.70 2.68 2jxyA17 PRO 412 HA -0.00 0.09 0.51 -0.51 4.44 4.53 2jxyA17 PRO 412 HB2 -0.01 0.01 -0.00 -0.04 2.28 2.24 2jxyA17 PRO 412 HB3 -0.10 0.06 0.06 -0.04 2.02 2.00 2jxyA17 PRO 412 HG2 -0.03 -0.02 0.12 -0.04 2.03 2.06 2jxyA17 PRO 412 HG3 -0.08 0.10 0.08 -0.04 2.03 2.09 2jxyA17 PRO 412 HD2 -0.01 0.04 0.22 -0.04 3.68 3.89 2jxyA17 PRO 412 HD3 -0.08 0.52 0.37 -0.04 3.65 4.42 2jxyA17 GLY 413 H 0.05 0.16 0.01 -0.55 8.43 8.10 2jxyA17 GLY 413 HA2 0.09 0.08 0.46 -0.51 4.01 4.13 2jxyA17 GLY 413 HA3 0.05 0.01 0.38 -0.51 4.01 3.94 2jxyA17 TYR 414 H 0.30 0.61 -0.12 -0.55 8.29 8.52 2jxyA17 TYR 414 HA -0.08 0.18 0.76 -0.75 4.56 4.66 2jxyA17 TYR 414 HB2 0.02 -0.05 -0.33 -0.04 3.06 2.66 2jxyA17 TYR 414 HB3 0.15 0.03 0.17 -0.04 2.98 3.28 2jxyA17 TYR 414 HD2 -0.28 0.05 0.14 -0.04 7.15 7.02 2jxyA17 TYR 414 HE2 -0.94 -0.01 -0.15 -0.04 6.85 5.72 2jxyA17 PRO 415 HA -0.42 0.06 0.64 -0.51 4.44 4.21 2jxyA17 PRO 415 HB2 -0.16 0.01 0.09 -0.04 2.28 2.18 2jxyA17 PRO 415 HB3 -0.10 0.01 0.10 -0.04 2.02 1.98 2jxyA17 PRO 415 HG2 -0.11 0.03 0.08 -0.04 2.03 1.99 2jxyA17 PRO 415 HG3 -0.04 0.01 0.04 -0.04 2.03 2.00 2jxyA17 PRO 415 HD2 -0.15 0.16 -0.06 -0.04 3.68 3.58 2jxyA17 PRO 415 HD3 -0.01 -0.03 -0.36 -0.04 3.65 3.22 2jxyA17 LYS 416 H -0.53 0.25 0.38 -0.55 8.42 7.97 2jxyA17 LYS 416 HA -0.23 0.17 0.83 -0.75 4.32 4.33 2jxyA17 LYS 416 HB2 -0.42 0.36 0.11 -0.04 1.87 1.88 2jxyA17 LYS 416 HB3 0.00 -0.14 0.16 -0.04 1.79 1.77 2jxyA17 LYS 416 HG2 -0.65 0.02 -0.99 -0.04 1.46 -0.20 2jxyA17 LYS 416 HG3 -1.27 0.01 -0.19 -0.04 1.46 -0.03 2jxyA17 LYS 416 HD2 -0.29 -0.03 -0.03 -0.04 1.69 1.29 2jxyA17 LYS 416 HD3 -0.22 -0.06 0.07 -0.04 1.68 1.42 2jxyA17 LYS 416 HE2 -0.42 0.10 -0.10 -0.04 2.99 2.53 2jxyA17 LYS 416 HE3 -0.40 -0.04 -0.06 -0.04 2.99 2.46 2jxyA17 LEU 417 H -0.01 0.24 0.21 -0.55 8.37 8.26 2jxyA17 LEU 417 HA -0.05 0.20 0.90 -0.75 4.35 4.65 2jxyA17 LEU 417 HB2 -0.08 0.04 0.01 -0.04 1.64 1.57 2jxyA17 LEU 417 HB3 -0.06 -0.32 -0.02 -0.04 1.64 1.19 2jxyA17 LEU 417 HG -0.07 0.34 0.22 -0.04 1.64 2.08 2jxyA17 LEU 417 HD13 -0.10 0.01 -0.06 -0.04 0.93 0.73 2jxyA17 LEU 417 HD23 -0.05 -0.03 0.04 -0.04 0.89 0.81 2jxyA17 ILE 418 H -0.00 0.28 -0.08 -0.55 8.25 7.90 2jxyA17 ILE 418 HA -0.05 0.07 0.41 -0.75 4.18 3.86 2jxyA17 ILE 418 HB -0.12 0.17 0.09 -0.04 1.89 1.99 2jxyA17 ILE 418 HG12 0.25 -0.10 -0.01 -0.04 1.49 1.59 2jxyA17 ILE 418 HG13 0.15 -0.24 -0.46 -0.04 1.21 0.62 2jxyA17 ILE 418 HG23 -0.61 0.00 -0.19 -0.04 0.93 0.08 2jxyA17 ILE 418 HD13 0.07 -0.08 0.16 -0.04 0.88 0.99 2jxyA17 THR 419 H -0.08 0.03 -0.04 -0.55 8.28 7.64 2jxyA17 THR 419 HA -0.14 0.26 0.31 -0.75 4.39 4.08 2jxyA17 THR 419 HB -0.09 -0.11 -0.71 -0.04 4.32 3.37 2jxyA17 THR 419 HG23 -0.06 -0.06 -0.04 -0.04 1.22 1.01 2jxyA17 LYS 420 H -0.08 -0.09 -0.51 -0.55 8.42 7.19 2jxyA17 LYS 420 HA -0.09 0.10 0.29 -0.75 4.32 3.87 2jxyA17 LYS 420 HB2 -0.08 -0.13 0.07 -0.04 1.87 1.69 2jxyA17 LYS 420 HB3 -0.09 0.08 -0.05 -0.04 1.79 1.69 2jxyA17 LYS 420 HG2 -0.07 0.05 -0.05 -0.04 1.46 1.35 2jxyA17 LYS 420 HG3 -0.07 -0.08 -0.06 -0.04 1.46 1.21 2jxyA17 LYS 420 HD2 -0.08 -0.00 -0.04 -0.04 1.69 1.53 2jxyA17 LYS 420 HD3 -0.08 0.04 -0.03 -0.04 1.68 1.57 2jxyA17 LYS 420 HE2 -0.06 0.02 -0.03 -0.04 2.99 2.88 2jxyA17 LYS 420 HE3 -0.06 -0.02 -0.04 -0.04 2.99 2.84 2jxyA17 ASN 421 H -0.11 0.47 -0.09 -0.55 8.53 8.26 2jxyA17 ASN 421 HA -0.26 -0.00 0.30 -0.75 4.76 4.05 2jxyA17 ASN 421 HB2 -0.08 -0.05 0.12 -0.04 2.88 2.82 2jxyA17 ASN 421 HB3 -0.35 0.04 0.11 -0.04 2.79 2.55 2jxyA17 ASN 421 HD21 -0.60 -0.05 -0.06 -0.04 7.03 6.27 2jxyA17 ASN 421 HD22 -0.47 0.03 0.10 -0.04 7.74 7.35 2jxyA17 PHE 422 H -0.17 0.58 -0.37 -0.55 8.34 7.82 2jxyA17 PHE 422 HA -0.24 0.17 0.87 -0.75 4.62 4.67 2jxyA17 PHE 422 HB2 -0.53 0.13 0.10 -0.04 3.15 2.81 2jxyA17 PHE 422 HB3 -1.04 -0.12 -0.09 -0.04 3.06 1.78 2jxyA17 PHE 422 HD2 -0.55 0.03 -0.10 -0.04 7.28 6.61 2jxyA17 PHE 422 HE2 -0.12 -0.04 -0.13 -0.04 7.38 7.05 2jxyA17 PHE 422 HZ -0.15 -0.04 -0.12 -0.04 7.32 6.96 2jxyA17 GLN 423 H 0.03 0.24 0.00 -0.55 8.47 8.19 2jxyA17 GLN 423 HA -0.08 0.08 0.79 -0.75 4.36 4.39 2jxyA17 GLN 423 HB2 -0.03 -0.01 0.19 -0.04 2.15 2.26 2jxyA17 GLN 423 HB3 -0.06 -0.09 0.05 -0.04 2.02 1.88 2jxyA17 GLN 423 HG2 -0.08 0.20 -0.02 -0.04 2.40 2.46 2jxyA17 GLN 423 HG3 -0.06 -0.06 0.06 -0.04 2.39 2.30 2jxyA17 GLN 423 HE21 -0.07 0.05 0.02 -0.04 6.97 6.93 2jxyA17 GLN 423 HE22 -0.06 -0.12 -0.08 -0.04 7.69 7.38 2jxyA17 GLY 424 H -0.14 0.04 0.18 -0.55 8.43 7.96 2jxyA17 GLY 424 HA2 -0.23 0.04 0.30 -0.51 4.01 3.61 2jxyA17 GLY 424 HA3 -0.12 0.14 0.57 -0.51 4.01 4.09 2jxyA17 ILE 425 H -0.29 0.27 0.00 -0.55 8.25 7.68 2jxyA17 ILE 425 HA -0.31 0.13 0.66 -0.75 4.18 3.90 2jxyA17 ILE 425 HB -0.46 0.01 -0.10 -0.04 1.89 1.30 2jxyA17 ILE 425 HG12 -0.66 0.01 -0.05 -0.04 1.49 0.75 2jxyA17 ILE 425 HG13 -0.40 0.14 -0.02 -0.04 1.21 0.88 2jxyA17 ILE 425 HG23 -1.37 -0.03 -0.15 -0.04 0.93 -0.66 2jxyA17 ILE 425 HD13 -0.97 -0.02 -0.16 -0.04 0.88 -0.31 2jxyA17 GLY 426 H -0.21 0.00 0.07 -0.55 8.43 7.75 2jxyA17 GLY 426 HA2 -0.10 -0.00 0.26 -0.51 4.01 3.66 2jxyA17 GLY 426 HA3 -0.08 0.28 0.83 -0.51 4.01 4.54 2jxyA17 PRO 427 HA -0.07 -0.16 0.57 -0.51 4.44 4.27 2jxyA17 PRO 427 HB2 -0.01 0.04 0.01 -0.04 2.28 2.29 2jxyA17 PRO 427 HB3 -0.03 -0.00 0.12 -0.04 2.02 2.06 2jxyA17 PRO 427 HG2 -0.00 0.06 0.09 -0.04 2.03 2.14 2jxyA17 PRO 427 HG3 -0.02 0.06 0.09 -0.04 2.03 2.11 2jxyA17 PRO 427 HD2 -0.02 0.18 0.24 -0.04 3.68 4.04 2jxyA17 PRO 427 HD3 -0.04 0.11 0.20 -0.04 3.65 3.87 2jxyA17 LYS 428 H -0.01 0.16 -0.04 -0.55 8.42 7.98 2jxyA17 LYS 428 HA 0.02 0.28 0.84 -0.75 4.32 4.71 2jxyA17 LYS 428 HB2 0.04 -0.06 -0.00 -0.04 1.87 1.82 2jxyA17 LYS 428 HB3 0.08 0.03 -0.11 -0.04 1.79 1.75 2jxyA17 LYS 428 HG2 0.09 -0.01 -0.07 -0.04 1.46 1.43 2jxyA17 LYS 428 HG3 0.10 0.08 -0.03 -0.04 1.46 1.56 2jxyA17 LYS 428 HD2 0.08 -0.20 -0.53 -0.04 1.69 1.00 2jxyA17 LYS 428 HD3 0.04 0.12 -0.75 -0.04 1.68 1.05 2jxyA17 LYS 428 HE2 0.03 -0.05 -0.14 -0.04 2.99 2.79 2jxyA17 LYS 428 HE3 0.05 0.03 -0.09 -0.04 2.99 2.95 2jxyA17 ILE 429 H 0.07 0.24 -0.04 -0.55 8.25 7.98 2jxyA17 ILE 429 HA 0.10 0.13 0.72 -0.75 4.18 4.39 2jxyA17 ILE 429 HB -0.12 0.07 -0.36 -0.04 1.89 1.43 2jxyA17 ILE 429 HG12 0.33 -0.08 -0.25 -0.04 1.49 1.45 2jxyA17 ILE 429 HG13 0.27 0.05 -0.50 -0.04 1.21 0.99 2jxyA17 ILE 429 HG23 -0.29 -0.01 -0.11 -0.04 0.93 0.47 2jxyA17 ILE 429 HD13 0.29 -0.04 -0.15 -0.04 0.88 0.94 2jxyA17 ASP 430 H 0.20 0.13 0.16 -0.55 8.40 8.34 2jxyA17 ASP 430 HA 0.21 -0.00 0.44 -0.75 4.63 4.52 2jxyA17 ASP 430 HB2 0.32 0.07 0.24 -0.04 2.71 3.30 2jxyA17 ASP 430 HB3 0.29 0.13 -0.11 -0.04 2.70 2.98 2jxyA17 ALA 431 H 0.30 0.30 0.11 -0.55 8.40 8.57 2jxyA17 ALA 431 HA 0.26 0.27 0.79 -0.75 4.34 4.90 2jxyA17 ALA 431 HB3 0.20 -0.02 -0.27 -0.04 1.41 1.27 2jxyA17 VAL 432 H 0.21 0.30 0.28 -0.55 8.24 8.48 2jxyA17 VAL 432 HA 0.17 0.19 0.69 -0.75 4.13 4.43 2jxyA17 VAL 432 HB 0.10 0.05 -0.06 -0.04 2.12 2.17 2jxyA17 VAL 432 HG13 0.40 -0.02 -0.18 -0.04 0.97 1.13 2jxyA17 VAL 432 HG23 -0.78 0.01 -0.15 -0.04 0.95 -0.01 2jxyA17 PHE 433 H -0.23 0.49 0.27 -0.55 8.34 8.31 2jxyA17 PHE 433 HA 0.06 0.20 0.91 -0.75 4.62 5.04 2jxyA17 PHE 433 HB2 0.01 -0.05 -0.10 -0.04 3.15 2.97 2jxyA17 PHE 433 HB3 0.01 0.00 -0.32 -0.04 3.06 2.71 2jxyA17 PHE 433 HD2 0.00 0.00 -0.41 -0.04 7.28 6.83 2jxyA17 PHE 433 HE2 -0.03 -0.03 -0.15 -0.04 7.38 7.13 2jxyA17 PHE 433 HZ -1.21 0.02 -0.13 -0.04 7.32 5.95 2jxyA17 TYR 434 H 0.28 0.17 0.19 -0.55 8.29 8.39 2jxyA17 TYR 434 HA -0.39 0.21 1.01 -0.75 4.56 4.63 2jxyA17 TYR 434 HB2 -0.24 0.02 0.09 -0.04 3.06 2.88 2jxyA17 TYR 434 HB3 -0.01 -0.09 0.33 -0.04 2.98 3.17 2jxyA17 TYR 434 HD2 -0.37 0.00 0.05 -0.04 7.15 6.80 2jxyA17 TYR 434 HE2 -0.13 -0.06 -0.02 -0.04 6.85 6.60 2jxyA17 SER 435 H -0.03 0.40 0.20 -0.55 8.46 8.49 2jxyA17 SER 435 HA -0.37 0.14 0.66 -0.75 4.49 4.17 2jxyA17 SER 435 HB2 0.11 -0.08 -0.29 -0.04 3.95 3.64 2jxyA17 SER 435 HB3 0.03 0.04 0.03 -0.04 3.93 3.98 2jxyA17 LYS 436 H -0.07 0.19 0.19 -0.55 8.42 8.17 2jxyA17 LYS 436 HA 0.01 0.06 0.34 -0.75 4.32 3.98 2jxyA17 LYS 436 HB2 0.25 0.22 0.29 -0.04 1.87 2.59 2jxyA17 LYS 436 HB3 0.21 -0.03 0.17 -0.04 1.79 2.09 2jxyA17 LYS 436 HG2 0.06 -0.18 -0.56 -0.04 1.46 0.74 2jxyA17 LYS 436 HG3 -0.32 0.04 -0.21 -0.04 1.46 0.93 2jxyA17 LYS 436 HD2 -0.07 0.01 -0.03 -0.04 1.69 1.57 2jxyA17 LYS 436 HD3 -0.10 0.01 0.01 -0.04 1.68 1.56 2jxyA17 LYS 436 HE2 -0.71 0.00 -0.12 -0.04 2.99 2.13 2jxyA17 LYS 436 HE3 -0.30 0.03 -0.07 -0.04 2.99 2.61 2jxyA17 ASN 437 H 0.30 0.20 0.12 -0.55 8.53 8.59 2jxyA17 ASN 437 HA -0.03 0.20 0.99 -0.75 4.76 5.17 2jxyA17 ASN 437 HB2 0.05 0.01 0.17 -0.04 2.88 3.07 2jxyA17 ASN 437 HB3 -0.06 0.04 0.03 -0.04 2.79 2.76 2jxyA17 ASN 437 HD21 0.04 0.01 -0.05 -0.04 7.03 6.99 2jxyA17 ASN 437 HD22 0.02 0.02 -0.01 -0.04 7.74 7.72 2jxyA17 LYS 438 H -0.05 0.22 -0.01 -0.55 8.42 8.03 2jxyA17 LYS 438 HA 0.07 0.03 0.27 -0.75 4.32 3.94 2jxyA17 LYS 438 HB2 -0.05 0.01 0.03 -0.04 1.87 1.83 2jxyA17 LYS 438 HB3 -0.18 0.08 -0.07 -0.04 1.79 1.58 2jxyA17 LYS 438 HG2 0.01 0.03 0.06 -0.04 1.46 1.52 2jxyA17 LYS 438 HG3 0.10 -0.15 0.23 -0.04 1.46 1.60 2jxyA17 LYS 438 HD2 0.08 -0.02 0.02 -0.04 1.69 1.74 2jxyA17 LYS 438 HD3 0.25 0.05 -0.02 -0.04 1.68 1.92 2jxyA17 LYS 438 HE2 0.08 -0.02 0.01 -0.04 2.99 3.02 2jxyA17 LYS 438 HE3 0.06 -0.00 0.06 -0.04 2.99 3.07 2jxyA17 TYR 439 H 0.10 0.19 -0.48 -0.55 8.29 7.54 2jxyA17 TYR 439 HA 0.26 0.17 0.90 -0.75 4.56 5.13 2jxyA17 TYR 439 HB2 0.17 -0.14 0.00 -0.04 3.06 3.05 2jxyA17 TYR 439 HB3 0.28 -0.02 -0.14 -0.04 2.98 3.05 2jxyA17 TYR 439 HD2 0.13 -0.17 0.00 -0.04 7.15 7.07 2jxyA17 TYR 439 HE2 0.07 -0.06 0.03 -0.04 6.85 6.84 2jxyA17 TYR 440 H 0.53 0.39 0.10 -0.55 8.29 8.76 2jxyA17 TYR 440 HA -0.06 0.19 1.06 -0.75 4.56 5.00 2jxyA17 TYR 440 HB2 0.29 0.16 0.24 -0.04 3.06 3.71 2jxyA17 TYR 440 HB3 -0.25 -0.01 -0.07 -0.04 2.98 2.61 2jxyA17 TYR 440 HD2 -0.03 0.07 -0.14 -0.04 7.15 7.01 2jxyA17 TYR 440 HE2 -0.07 -0.03 -0.12 -0.04 6.85 6.59 2jxyA17 TYR 441 H -0.49 0.36 0.23 -0.55 8.29 7.84 2jxyA17 TYR 441 HA -0.13 0.45 0.92 -0.75 4.56 5.04 2jxyA17 TYR 441 HB2 -1.80 -0.00 0.17 -0.04 3.06 1.39 2jxyA17 TYR 441 HB3 -0.09 -0.00 -0.08 -0.04 2.98 2.76 2jxyA17 TYR 441 HD2 -0.06 -0.04 -0.29 -0.04 7.15 6.72 2jxyA17 TYR 441 HE2 -0.04 -0.02 -0.14 -0.04 6.85 6.61 2jxyA17 PHE 442 H 0.15 0.51 0.28 -0.55 8.34 8.73 2jxyA17 PHE 442 HA 0.18 0.19 1.04 -0.75 4.62 5.28 2jxyA17 PHE 442 HB2 0.08 -0.06 0.14 -0.04 3.15 3.27 2jxyA17 PHE 442 HB3 0.05 0.07 -0.05 -0.04 3.06 3.08 2jxyA17 PHE 442 HD2 -0.02 0.08 -0.15 -0.04 7.28 7.15 2jxyA17 PHE 442 HE2 -0.16 -0.00 -0.15 -0.04 7.38 7.03 2jxyA17 PHE 442 HZ -0.79 0.00 -0.16 -0.04 7.32 6.33 2jxyA17 PHE 443 H 0.49 0.66 0.27 -0.55 8.34 9.22 2jxyA17 PHE 443 HA 0.09 0.30 1.03 -0.75 4.62 5.28 2jxyA17 PHE 443 HB2 0.09 0.05 0.14 -0.04 3.15 3.38 2jxyA17 PHE 443 HB3 0.00 -0.04 -0.03 -0.04 3.06 2.95 2jxyA17 PHE 443 HD2 -0.49 0.03 -0.22 -0.04 7.28 6.57 2jxyA17 PHE 443 HE2 0.06 0.00 -0.18 -0.04 7.38 7.22 2jxyA17 PHE 443 HZ 0.34 0.01 -0.16 -0.04 7.32 7.47 2jxyA17 GLN 444 H 0.17 0.41 0.10 -0.55 8.47 8.60 2jxyA17 GLN 444 HA 0.22 0.08 1.00 -0.75 4.36 4.91 2jxyA17 GLN 444 HB2 0.17 0.01 -0.06 -0.04 2.15 2.23 2jxyA17 GLN 444 HB3 0.16 0.02 0.28 -0.04 2.02 2.43 2jxyA17 GLN 444 HG2 0.13 -0.10 0.07 -0.04 2.40 2.46 2jxyA17 GLN 444 HG3 0.10 0.22 0.13 -0.04 2.39 2.80 2jxyA17 GLN 444 HE21 0.07 -0.07 -0.01 -0.04 6.97 6.91 2jxyA17 GLN 444 HE22 0.04 -0.08 0.06 -0.04 7.69 7.67 2jxyA17 GLY 445 H 0.30 0.18 0.01 -0.55 8.43 8.37 2jxyA17 GLY 445 HA2 0.13 0.06 0.40 -0.51 4.01 4.09 2jxyA17 GLY 445 HA3 0.11 0.17 1.00 -0.51 4.01 4.77 2jxyA17 SER 446 H 0.06 0.22 0.08 -0.55 8.46 8.27 2jxyA17 SER 446 HA 0.15 0.25 0.94 -0.75 4.49 5.07 2jxyA17 SER 446 HB2 -0.01 -0.10 0.22 -0.04 3.95 4.02 2jxyA17 SER 446 HB3 0.00 0.13 0.05 -0.04 3.93 4.07 2jxyA17 ASN 447 H 0.03 0.25 -0.18 -0.55 8.53 8.09 2jxyA17 ASN 447 HA -0.20 -0.00 0.87 -0.75 4.76 4.67 2jxyA17 ASN 447 HB2 -0.59 0.09 -0.04 -0.04 2.88 2.30 2jxyA17 ASN 447 HB3 -0.20 0.06 -0.08 -0.04 2.79 2.52 2jxyA17 ASN 447 HD21 0.07 0.23 0.05 -0.04 7.03 7.34 2jxyA17 ASN 447 HD22 -0.02 -0.04 -0.11 -0.04 7.74 7.53 2jxyA17 GLN 448 H -0.39 0.83 0.17 -0.55 8.47 8.53 2jxyA17 GLN 448 HA -0.47 0.49 1.15 -0.75 4.36 4.77 2jxyA17 GLN 448 HB2 -0.71 0.01 -0.12 -0.04 2.15 1.30 2jxyA17 GLN 448 HB3 -0.95 -0.04 -0.23 -0.04 2.02 0.75 2jxyA17 GLN 448 HG2 -0.31 0.11 -0.20 -0.04 2.40 1.95 2jxyA17 GLN 448 HG3 -0.34 -0.06 -0.01 -0.04 2.39 1.94 2jxyA17 GLN 448 HE21 0.18 -0.01 -0.15 -0.04 6.97 6.94 2jxyA17 GLN 448 HE22 0.10 0.04 -0.15 -0.04 7.69 7.64 2jxyA17 PHE 449 H -0.02 0.37 0.24 -0.55 8.34 8.38 2jxyA17 PHE 449 HA -0.16 0.12 0.77 -0.75 4.62 4.59 2jxyA17 PHE 449 HB2 0.02 -0.02 0.13 -0.04 3.15 3.23 2jxyA17 PHE 449 HB3 -0.01 -0.02 -0.03 -0.04 3.06 2.96 2jxyA17 PHE 449 HD2 -0.06 0.01 0.01 -0.04 7.28 7.20 2jxyA17 PHE 449 HE2 -0.05 0.01 -0.02 -0.04 7.38 7.28 2jxyA17 PHE 449 HZ -0.04 -0.02 -0.02 -0.04 7.32 7.19 2jxyA17 GLU 450 H 0.01 0.64 0.31 -0.55 8.60 9.01 2jxyA17 GLU 450 HA -0.17 0.38 1.03 -0.75 4.29 4.77 2jxyA17 GLU 450 HB2 -0.37 0.03 -0.00 -0.04 2.09 1.70 2jxyA17 GLU 450 HB3 -0.24 -0.20 0.27 -0.04 1.99 1.78 2jxyA17 GLU 450 HG2 -0.35 -0.05 -0.10 -0.04 2.34 1.80 2jxyA17 GLU 450 HG3 -0.82 0.07 -0.18 -0.04 2.34 1.37 2jxyA17 TYR 451 H 0.41 0.69 0.16 -0.55 8.29 9.01 2jxyA17 TYR 451 HA 0.07 0.07 0.48 -0.75 4.56 4.42 2jxyA17 TYR 451 HB2 0.26 0.05 0.00 -0.04 3.06 3.34 2jxyA17 TYR 451 HB3 0.21 -0.05 0.04 -0.04 2.98 3.14 2jxyA17 TYR 451 HD2 -0.19 -0.04 -0.30 -0.04 7.15 6.58 2jxyA17 TYR 451 HE2 -0.07 0.00 -0.31 -0.04 6.85 6.43 2jxyA17 ASP 452 H 0.02 0.46 0.29 -0.55 8.40 8.61 2jxyA17 ASP 452 HA 0.38 0.30 1.02 -0.75 4.63 5.57 2jxyA17 ASP 452 HB2 0.16 -0.21 0.12 -0.04 2.71 2.75 2jxyA17 ASP 452 HB3 0.40 0.11 0.16 -0.04 2.70 3.33 2jxyA17 PHE 453 H 0.38 0.36 0.22 -0.55 8.34 8.74 2jxyA17 PHE 453 HA 0.14 0.07 0.48 -0.75 4.62 4.56 2jxyA17 PHE 453 HB2 0.17 0.03 0.13 -0.04 3.15 3.45 2jxyA17 PHE 453 HB3 0.08 0.05 -0.01 -0.04 3.06 3.14 2jxyA17 PHE 453 HD2 0.05 0.02 -0.01 -0.04 7.28 7.30 2jxyA17 PHE 453 HE2 0.13 0.01 -0.03 -0.04 7.38 7.44 2jxyA17 PHE 453 HZ 0.24 0.02 -0.04 -0.04 7.32 7.50 2jxyA17 LEU 454 H 0.16 0.04 -0.40 -0.55 8.37 7.62 2jxyA17 LEU 454 HA 0.12 0.06 0.33 -0.75 4.35 4.11 2jxyA17 LEU 454 HB2 0.08 -0.02 0.10 -0.04 1.64 1.75 2jxyA17 LEU 454 HB3 0.06 0.01 0.00 -0.04 1.64 1.67 2jxyA17 LEU 454 HG 0.04 0.05 -0.05 -0.04 1.64 1.64 2jxyA17 LEU 454 HD13 0.04 -0.01 0.04 -0.04 0.93 0.97 2jxyA17 LEU 454 HD23 0.04 0.00 -0.02 -0.04 0.89 0.87 2jxyA17 LEU 455 H 0.02 0.07 -0.45 -0.55 8.37 7.46 2jxyA17 LEU 455 HA -0.00 0.14 0.35 -0.75 4.35 4.08 2jxyA17 LEU 455 HB2 -0.02 0.01 0.14 -0.04 1.64 1.73 2jxyA17 LEU 455 HB3 0.01 0.20 -0.06 -0.04 1.64 1.75 2jxyA17 LEU 455 HG -0.05 -0.02 -0.19 -0.04 1.64 1.34 2jxyA17 LEU 455 HD13 -0.03 0.00 -0.04 -0.04 0.93 0.82 2jxyA17 LEU 455 HD23 0.01 0.00 -0.27 -0.04 0.89 0.59 2jxyA17 GLN 456 H -0.07 0.09 0.03 -0.55 8.47 7.97 2jxyA17 GLN 456 HA 0.06 0.01 0.30 -0.75 4.36 3.97 2jxyA17 GLN 456 HB2 0.22 0.02 0.19 -0.04 2.15 2.53 2jxyA17 GLN 456 HB3 -0.07 -0.02 0.05 -0.04 2.02 1.93 2jxyA17 GLN 456 HG2 -0.07 -0.15 -0.74 -0.04 2.40 1.41 2jxyA17 GLN 456 HG3 -0.05 0.17 0.04 -0.04 2.39 2.51 2jxyA17 GLN 456 HE21 -0.04 0.01 0.08 -0.04 6.97 6.98 2jxyA17 GLN 456 HE22 -0.07 -0.00 0.04 -0.04 7.69 7.62 2jxyA17 ARG 457 H -0.27 0.23 -0.04 -0.55 8.46 7.83 2jxyA17 ARG 457 HA -0.48 0.22 0.82 -0.75 4.34 4.14 2jxyA17 ARG 457 HB2 -0.13 0.12 -0.27 -0.04 1.90 1.58 2jxyA17 ARG 457 HB3 -0.13 -0.07 -0.18 -0.04 1.80 1.38 2jxyA17 ARG 457 HG2 -0.11 -0.04 -0.03 -0.04 1.67 1.45 2jxyA17 ARG 457 HG3 -0.18 -0.02 0.16 -0.04 1.67 1.58 2jxyA17 ARG 457 HD2 -0.11 0.10 0.08 -0.04 3.22 3.26 2jxyA17 ARG 457 HD3 -0.09 0.11 -0.05 -0.04 3.22 3.14 2jxyA17 ILE 458 H -0.37 0.23 0.10 -0.55 8.25 7.66 2jxyA17 ILE 458 HA -0.16 0.22 0.73 -0.75 4.18 4.21 2jxyA17 ILE 458 HB -0.19 0.04 0.13 -0.04 1.89 1.83 2jxyA17 ILE 458 HG12 0.08 -0.08 -0.41 -0.04 1.49 1.04 2jxyA17 ILE 458 HG13 -0.50 -0.07 -0.23 -0.04 1.21 0.37 2jxyA17 ILE 458 HG23 0.16 -0.03 -0.14 -0.04 0.93 0.87 2jxyA17 ILE 458 HD13 -0.29 0.02 -0.18 -0.04 0.88 0.39 2jxyA17 THR 459 H -0.04 0.25 0.39 -0.55 8.28 8.33 2jxyA17 THR 459 HA -0.03 0.18 0.77 -0.75 4.39 4.56 2jxyA17 THR 459 HB 0.01 0.02 0.05 -0.04 4.32 4.35 2jxyA17 THR 459 HG23 0.04 -0.00 0.04 -0.04 1.22 1.25 2jxyA17 LYS 460 H -0.08 0.15 0.25 -0.55 8.42 8.19 2jxyA17 LYS 460 HA -0.08 0.24 0.97 -0.75 4.32 4.69 2jxyA17 LYS 460 HB2 -0.22 -0.02 0.03 -0.04 1.87 1.62 2jxyA17 LYS 460 HB3 -0.28 -0.02 0.02 -0.04 1.79 1.47 2jxyA17 LYS 460 HG2 -0.10 0.07 0.08 -0.04 1.46 1.47 2jxyA17 LYS 460 HG3 -0.14 0.00 -0.01 -0.04 1.46 1.27 2jxyA17 LYS 460 HD2 -0.13 0.01 -0.06 -0.04 1.69 1.47 2jxyA17 LYS 460 HD3 -0.22 -0.03 -0.18 -0.04 1.68 1.22 2jxyA17 LYS 460 HE2 -0.12 -0.01 -0.45 -0.04 2.99 2.36 2jxyA17 LYS 460 HE3 -0.09 -0.01 -0.02 -0.04 2.99 2.83 2jxyA17 THR 461 H -0.10 0.24 0.05 -0.55 8.28 7.93 2jxyA17 THR 461 HA -0.21 0.14 0.83 -0.75 4.39 4.39 2jxyA17 THR 461 HB -0.05 0.01 0.04 -0.04 4.32 4.28 2jxyA17 THR 461 HG23 -0.48 -0.00 -0.14 -0.04 1.22 0.55 2jxyA17 LEU 462 H -0.30 0.57 0.20 -0.55 8.37 8.30 2jxyA17 LEU 462 HA -0.14 0.19 0.87 -0.75 4.35 4.51 2jxyA17 LEU 462 HB2 -0.14 -0.04 -0.01 -0.04 1.64 1.42 2jxyA17 LEU 462 HB3 -0.19 0.01 0.00 -0.04 1.64 1.43 2jxyA17 LEU 462 HG -0.10 0.00 -0.01 -0.04 1.64 1.49 2jxyA17 LEU 462 HD13 -0.01 0.04 0.13 -0.04 0.93 1.05 2jxyA17 LEU 462 HD23 -0.04 0.03 -0.05 -0.04 0.89 0.79 2jxyA17 LYS 463 H -0.12 0.23 0.13 -0.55 8.42 8.11 2jxyA17 LYS 463 HA -0.17 0.13 0.99 -0.75 4.32 4.52 2jxyA17 LYS 463 HB2 -0.10 0.03 0.04 -0.04 1.87 1.81 2jxyA17 LYS 463 HB3 -0.10 -0.06 -0.10 -0.04 1.79 1.49 2jxyA17 LYS 463 HG2 -0.08 0.02 0.03 -0.04 1.46 1.38 2jxyA17 LYS 463 HG3 -0.14 0.04 0.09 -0.04 1.46 1.41 2jxyA17 LYS 463 HD2 -0.09 0.00 -0.04 -0.04 1.69 1.52 2jxyA17 LYS 463 HD3 -0.09 0.01 -0.05 -0.04 1.68 1.52 2jxyA17 LYS 463 HE2 -0.21 -0.03 -0.78 -0.04 2.99 1.93 2jxyA17 LYS 463 HE3 -0.13 0.15 -0.20 -0.04 2.99 2.77 2jxyA17 SER 464 H -0.08 0.30 -0.28 -0.55 8.46 7.86 2jxyA17 SER 464 HA -0.01 0.05 0.12 -0.75 4.49 3.90 2jxyA17 SER 464 HB2 0.23 0.05 -0.08 -0.04 3.95 4.11 2jxyA17 SER 464 HB3 0.26 -0.03 -0.14 -0.04 3.93 3.98 2jxyA17 ASN 465 H -0.10 0.07 -0.65 -0.55 8.53 7.30 2jxyA17 ASN 465 HA -0.33 0.17 0.82 -0.75 4.76 4.66 2jxyA17 ASN 465 HB2 -0.07 -0.01 0.02 -0.04 2.88 2.77 2jxyA17 ASN 465 HB3 -0.07 0.00 0.11 -0.04 2.79 2.80 2jxyA17 ASN 465 HD21 -0.04 -0.04 -0.42 -0.04 7.03 6.48 2jxyA17 ASN 465 HD22 -0.05 0.53 -0.31 -0.04 7.74 7.87 2jxyA17 SER 466 H -0.31 0.36 -0.41 -0.55 8.46 7.55 2jxyA17 SER 466 HA -0.08 0.15 0.74 -0.75 4.49 4.54 2jxyA17 SER 466 HB2 -0.09 -0.06 -0.10 -0.04 3.95 3.66 2jxyA17 SER 466 HB3 -0.06 -0.09 0.26 -0.04 3.93 4.00 2jxyA17 TRP 467 H -0.16 -0.14 0.04 -0.55 7.97 7.15 2jxyA17 TRP 467 HA -0.05 0.12 0.43 -0.75 4.62 4.37 2jxyA17 TRP 467 HB2 -0.10 0.20 -0.03 -0.04 3.23 3.26 2jxyA17 TRP 467 HB3 -0.35 -0.03 -0.11 -0.04 3.23 2.69 2jxyA17 TRP 467 HD1 0.46 -0.01 -0.20 -0.04 7.22 7.44 2jxyA17 TRP 467 HE1 0.14 -0.03 -0.18 -0.04 10.20 10.09 2jxyA17 TRP 467 HE3 0.01 0.07 0.09 -0.04 7.59 7.72 2jxyA17 TRP 467 HZ2 0.06 -0.07 -0.03 -0.04 7.44 7.35 2jxyA17 TRP 467 HZ3 0.03 -0.01 0.01 -0.04 7.13 7.11 2jxyA17 TRP 467 HH2 0.04 -0.03 -0.00 -0.04 7.19 7.16 2jxyA17 PHE 468 H -0.47 0.08 0.12 -0.55 8.34 7.52 2jxyA17 PHE 468 HA -0.14 0.20 0.42 -0.75 4.62 4.35 2jxyA17 PHE 468 HB2 -0.01 0.02 -0.07 -0.04 3.15 3.05 2jxyA17 PHE 468 HB3 -0.01 -0.01 0.05 -0.04 3.06 3.06 2jxyA17 PHE 468 HD2 0.10 0.09 -0.09 -0.04 7.28 7.34 2jxyA17 PHE 468 HE2 0.10 0.01 -0.05 -0.04 7.38 7.40 2jxyA17 PHE 468 HZ -0.09 -0.01 -0.04 -0.04 7.32 7.13 2jxyA17 GLY 469 H -0.03 -0.24 -0.22 -0.55 8.43 7.40 2jxyA17 GLY 469 HA2 -0.04 0.01 0.19 -0.51 4.01 3.65 2jxyA17 GLY 469 HA3 -0.03 0.24 0.71 -0.51 4.01 4.43 2jxyA17 CYS 470 H -0.03 0.13 -0.05 -0.55 8.50 8.01 2jxyA17 CYS 470 HA 0.00 0.28 0.65 -0.75 4.58 4.75 2jxyA17 CYS 470 HB2 0.05 -0.03 -0.05 -0.04 2.97 2.90 2jxyA17 CYS 470 HB3 0.01 -0.01 0.04 -0.04 2.97 2.96