============================================================================= 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 10.036 -2.110 -5.724 -99.200 -91.000 PHE 23 1.000 2.232 -10.671 -4.619 -99.200 -91.000 PHE 24 1.000 9.680 -4.951 -3.042 -99.200 -91.000 PHE 25 1.000 1.493 -4.748 -7.050 -99.200 -91.000 PHE 29 1.000 6.507 -5.870 -17.779 -99.200 -91.000 PHE 30 1.000 3.858 -10.553 -10.572 -99.200 -91.000 TRP 31 1.040 11.069 -6.628 -10.122 -99.200 -91.000 TRP6 31 1.020 10.073 -5.445 -11.888 -99.200 -91.000 TRP 49 1.040 -5.021 -11.377 -9.307 -99.200 -91.000 TRP6 49 1.020 -3.588 -9.993 -8.064 -99.200 -91.000 TYR 60 0.840 -6.878 -2.224 3.082 -99.200 -91.000 PHE 69 1.000 -10.657 -4.550 -0.844 -99.200 -91.000 PHE 71 1.000 -7.060 1.805 -2.649 -99.200 -91.000 TYR 76 0.840 -13.614 0.986 -4.778 -99.200 -91.000 TRP 77 1.040 -11.337 -3.381 -11.249 -99.200 -91.000 TRP6 77 1.020 -10.870 -1.127 -11.709 -99.200 -91.000 TYR 88 0.840 -17.965 -4.403 -6.595 -99.200 -91.000 HIS 93 0.900 -17.527 10.011 -6.776 -99.200 -91.000 PHE 95 1.000 -16.627 2.989 0.242 -99.200 -91.000 PHE 97 1.000 -15.610 14.266 -5.479 -99.200 -91.000 PHE 100 1.000 -7.823 19.723 -3.063 -99.200 -91.000 PHE 109 1.000 -7.537 -4.299 9.026 -99.200 -91.000 PHE 113 1.000 -5.441 3.381 17.326 -99.200 -91.000 TYR 114 0.840 -11.119 -2.964 16.701 -99.200 -91.000 TYR 117 0.840 -2.977 4.875 9.889 -99.200 -91.000 PHE 118 1.000 -8.876 5.166 2.054 -99.200 -91.000 PHE 119 1.000 -0.147 6.799 4.399 -99.200 -91.000 TYR 124 0.840 -2.919 9.679 9.251 -99.200 -91.000 TRP 125 1.040 -7.950 13.263 3.742 -99.200 -91.000 TRP6 125 1.020 -10.227 13.579 4.219 -99.200 -91.000 TYR 127 0.840 -11.650 7.461 3.637 -99.200 -91.000 TYR 138 0.840 -8.225 12.382 10.952 -99.200 -91.000 PHE 146 1.000 2.487 6.835 10.854 -99.200 -91.000 PHE 157 1.000 5.115 -3.988 2.794 -99.200 -91.000 TYR 158 0.840 -0.102 -5.849 9.751 -99.200 -91.000 TYR 163 0.840 8.460 -3.339 14.530 -99.200 -91.000 TYR 164 0.840 2.231 1.595 11.781 -99.200 -91.000 TYR 165 0.840 9.479 -2.766 7.375 -99.200 -91.000 PHE 166 1.000 4.371 4.976 6.617 -99.200 -91.000 PHE 167 1.000 9.927 3.575 -2.207 -99.200 -91.000 PHE 173 1.000 13.349 6.650 6.285 -99.200 -91.000 TYR 175 0.840 7.210 6.295 13.452 -99.200 -91.000 PHE 177 1.000 2.159 2.635 21.383 -99.200 -91.000 TRP 191 1.040 14.450 -8.996 2.541 -99.200 -91.000 TRP6 191 1.020 15.862 -10.620 3.479 -99.200 -91.000 PHE 192 1.000 19.352 -7.750 -6.759 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxyA4 MET 277 HA 0.04 0.00 0.16 -0.75 4.52 3.97 2jxyA4 MET 277 HB2 0.14 -0.07 0.04 -0.04 2.15 2.23 2jxyA4 MET 277 HB3 0.10 -0.00 -0.16 -0.04 2.03 1.93 2jxyA4 MET 277 HG2 0.07 0.00 -0.03 -0.04 2.63 2.63 2jxyA4 MET 277 HG3 0.05 0.04 0.02 -0.04 2.56 2.62 2jxyA4 MET 277 HE3 0.04 0.01 0.01 -0.04 2.10 2.12 2jxyA4 GLU 278 H 0.09 0.10 0.04 -0.55 8.60 8.28 2jxyA4 GLU 278 HA 0.07 -0.01 0.32 -0.75 4.29 3.92 2jxyA4 GLU 278 HB2 0.03 0.05 -0.25 -0.04 2.09 1.88 2jxyA4 GLU 278 HB3 0.02 -0.04 0.12 -0.04 1.99 2.05 2jxyA4 GLU 278 HG2 0.04 -0.01 0.02 -0.04 2.34 2.33 2jxyA4 GLU 278 HG3 0.04 0.02 0.02 -0.04 2.34 2.37 2jxyA4 PRO 279 HA -0.08 0.19 0.45 -0.51 4.44 4.49 2jxyA4 PRO 279 HB2 -0.18 -0.01 0.05 -0.04 2.28 2.10 2jxyA4 PRO 279 HB3 -0.20 0.06 0.01 -0.04 2.02 1.85 2jxyA4 PRO 279 HG2 0.44 0.01 0.04 -0.04 2.03 2.47 2jxyA4 PRO 279 HG3 0.36 0.01 -0.01 -0.04 2.03 2.36 2jxyA4 PRO 279 HD2 0.15 0.07 0.06 -0.04 3.68 3.92 2jxyA4 PRO 279 HD3 0.17 0.05 0.01 -0.04 3.65 3.83 2jxyA4 ALA 280 H -0.05 0.48 0.19 -0.55 8.40 8.46 2jxyA4 ALA 280 HA -0.04 -0.06 0.24 -0.75 4.34 3.73 2jxyA4 ALA 280 HB3 -0.04 0.04 0.01 -0.04 1.41 1.38 2jxyA4 LEU 281 H -0.12 0.12 0.26 -0.55 8.37 8.08 2jxyA4 LEU 281 HA -0.44 0.06 0.43 -0.75 4.35 3.65 2jxyA4 LEU 281 HB2 -0.35 -0.03 0.12 -0.04 1.64 1.34 2jxyA4 LEU 281 HB3 -2.04 -0.03 -0.02 -0.04 1.64 -0.49 2jxyA4 LEU 281 HG -0.15 0.28 0.08 -0.04 1.64 1.81 2jxyA4 LEU 281 HD13 0.02 -0.01 0.00 -0.04 0.93 0.90 2jxyA4 LEU 281 HD23 -0.36 -0.03 0.00 -0.04 0.89 0.46 2jxyA4 CYS 282 H -0.01 0.06 -0.21 -0.55 8.50 7.80 2jxyA4 CYS 282 HA 0.31 0.16 0.66 -0.75 4.58 4.95 2jxyA4 CYS 282 HB2 0.27 -0.01 0.02 -0.04 2.97 3.21 2jxyA4 CYS 282 HB3 0.10 -0.01 0.15 -0.04 2.97 3.17 2jxyA4 ASP 283 H -0.01 0.41 -0.59 -0.55 8.40 7.67 2jxyA4 ASP 283 HA 0.01 0.12 0.45 -0.75 4.63 4.45 2jxyA4 ASP 283 HB2 -0.04 -0.05 -0.29 -0.04 2.71 2.29 2jxyA4 ASP 283 HB3 -0.03 0.00 -0.20 -0.04 2.70 2.44 2jxyA4 PRO 284 HA -0.04 -0.02 0.60 -0.51 4.44 4.47 2jxyA4 PRO 284 HB2 -0.01 0.06 0.21 -0.04 2.28 2.49 2jxyA4 PRO 284 HB3 -0.01 0.01 0.13 -0.04 2.02 2.10 2jxyA4 PRO 284 HG2 -0.01 0.05 0.13 -0.04 2.03 2.16 2jxyA4 PRO 284 HG3 -0.00 0.05 0.09 -0.04 2.03 2.12 2jxyA4 PRO 284 HD2 -0.01 0.14 0.12 -0.04 3.68 3.89 2jxyA4 PRO 284 HD3 0.01 0.12 0.10 -0.04 3.65 3.84 2jxyA4 ASN 285 H -0.09 0.29 0.30 -0.55 8.53 8.49 2jxyA4 ASN 285 HA -0.04 0.07 0.36 -0.75 4.76 4.40 2jxyA4 ASN 285 HB2 -0.04 -0.02 0.16 -0.04 2.88 2.94 2jxyA4 ASN 285 HB3 -0.03 0.12 -0.29 -0.04 2.79 2.56 2jxyA4 ASN 285 HD21 -0.05 -0.00 -0.01 -0.04 7.03 6.93 2jxyA4 ASN 285 HD22 -0.04 -0.01 0.04 -0.04 7.74 7.69 2jxyA4 LEU 286 H -0.14 -0.02 0.27 -0.55 8.37 7.93 2jxyA4 LEU 286 HA -0.24 0.21 0.93 -0.75 4.35 4.49 2jxyA4 LEU 286 HB2 -0.29 0.16 0.06 -0.04 1.64 1.53 2jxyA4 LEU 286 HB3 -0.46 -0.14 0.05 -0.04 1.64 1.04 2jxyA4 LEU 286 HG -0.60 0.05 0.03 -0.04 1.64 1.07 2jxyA4 LEU 286 HD13 -0.31 0.04 -0.26 -0.04 0.93 0.36 2jxyA4 LEU 286 HD23 -0.88 -0.03 -0.14 -0.04 0.89 -0.19 2jxyA4 SER 287 H -0.32 0.25 0.22 -0.55 8.46 8.06 2jxyA4 SER 287 HA -0.04 0.13 0.95 -0.75 4.49 4.78 2jxyA4 SER 287 HB2 0.25 -0.03 0.11 -0.04 3.95 4.23 2jxyA4 SER 287 HB3 0.04 0.09 -0.08 -0.04 3.93 3.95 2jxyA4 PHE 288 H 0.09 0.10 0.12 -0.55 8.34 8.10 2jxyA4 PHE 288 HA -0.07 0.24 1.03 -0.75 4.62 5.07 2jxyA4 PHE 288 HB2 -0.32 -0.09 -0.07 -0.04 3.15 2.62 2jxyA4 PHE 288 HB3 0.03 0.12 0.01 -0.04 3.06 3.18 2jxyA4 PHE 288 HD2 -0.37 0.09 -0.11 -0.04 7.28 6.85 2jxyA4 PHE 288 HE2 -1.36 -0.01 -0.12 -0.04 7.38 5.85 2jxyA4 PHE 288 HZ -1.08 -0.03 -0.10 -0.04 7.32 6.06 2jxyA4 ASP 289 H 0.32 0.44 0.21 -0.55 8.40 8.82 2jxyA4 ASP 289 HA 0.21 0.14 0.85 -0.75 4.63 5.08 2jxyA4 ASP 289 HB2 0.22 -0.09 -0.07 -0.04 2.71 2.73 2jxyA4 ASP 289 HB3 0.17 0.22 0.01 -0.04 2.70 3.05 2jxyA4 ALA 290 H 0.33 0.02 0.14 -0.55 8.40 8.34 2jxyA4 ALA 290 HA 0.23 0.33 0.94 -0.75 4.34 5.10 2jxyA4 ALA 290 HB3 0.17 -0.00 -0.35 -0.04 1.41 1.18 2jxyA4 VAL 291 H 0.22 0.26 0.22 -0.55 8.24 8.39 2jxyA4 VAL 291 HA -0.09 0.28 0.92 -0.75 4.13 4.48 2jxyA4 VAL 291 HB -0.76 -0.01 -0.03 -0.04 2.12 1.28 2jxyA4 VAL 291 HG13 -0.06 0.02 -0.33 -0.04 0.97 0.56 2jxyA4 VAL 291 HG23 0.14 -0.01 -0.18 -0.04 0.95 0.85 2jxyA4 THR 292 H -0.19 0.43 0.30 -0.55 8.28 8.27 2jxyA4 THR 292 HA 0.17 0.11 0.66 -0.75 4.39 4.58 2jxyA4 THR 292 HB 0.34 -0.05 -0.15 -0.04 4.32 4.41 2jxyA4 THR 292 HG23 0.20 -0.00 -0.17 -0.04 1.22 1.21 2jxyA4 THR 293 H 0.22 0.22 0.18 -0.55 8.28 8.35 2jxyA4 THR 293 HA 0.13 0.18 0.98 -0.75 4.39 4.93 2jxyA4 THR 293 HB 0.30 -0.07 -0.16 -0.04 4.32 4.35 2jxyA4 THR 293 HG23 0.20 -0.01 -0.04 -0.04 1.22 1.32 2jxyA4 VAL 294 H 0.11 0.58 -0.01 -0.55 8.24 8.37 2jxyA4 VAL 294 HA 0.13 0.17 0.86 -0.75 4.13 4.54 2jxyA4 VAL 294 HB 0.27 -0.00 0.06 -0.04 2.12 2.40 2jxyA4 VAL 294 HG13 0.11 0.00 -0.04 -0.04 0.97 1.00 2jxyA4 VAL 294 HG23 0.26 0.01 -0.34 -0.04 0.95 0.85 2jxyA4 GLY 295 H 0.07 0.23 -0.07 -0.55 8.43 8.11 2jxyA4 GLY 295 HA2 0.04 0.07 0.35 -0.51 4.01 3.96 2jxyA4 GLY 295 HA3 0.03 0.12 0.76 -0.51 4.01 4.41 2jxyA4 ASN 296 H -0.02 0.24 0.15 -0.55 8.53 8.36 2jxyA4 ASN 296 HA -0.03 0.26 0.88 -0.75 4.76 5.11 2jxyA4 ASN 296 HB2 -0.05 0.01 0.17 -0.04 2.88 2.97 2jxyA4 ASN 296 HB3 -0.03 -0.01 0.05 -0.04 2.79 2.77 2jxyA4 ASN 296 HD21 -0.09 -0.04 0.11 -0.04 7.03 6.98 2jxyA4 ASN 296 HD22 -0.08 0.03 -0.04 -0.04 7.74 7.61 2jxyA4 LYS 297 H -0.04 0.11 -0.47 -0.55 8.42 7.46 2jxyA4 LYS 297 HA -0.19 0.17 0.91 -0.75 4.32 4.45 2jxyA4 LYS 297 HB2 -0.14 0.03 -0.02 -0.04 1.87 1.69 2jxyA4 LYS 297 HB3 -0.34 0.06 0.04 -0.04 1.79 1.51 2jxyA4 LYS 297 HG2 -0.15 0.05 -0.06 -0.04 1.46 1.27 2jxyA4 LYS 297 HG3 -0.12 0.11 -0.49 -0.04 1.46 0.91 2jxyA4 LYS 297 HD2 -0.06 0.02 -0.06 -0.04 1.69 1.55 2jxyA4 LYS 297 HD3 -0.04 -0.06 0.00 -0.04 1.68 1.54 2jxyA4 LYS 297 HE2 -0.07 0.00 -0.03 -0.04 2.99 2.85 2jxyA4 LYS 297 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.91 2jxyA4 ILE 298 H -0.38 0.19 0.09 -0.55 8.25 7.60 2jxyA4 ILE 298 HA -0.20 0.19 1.03 -0.75 4.18 4.45 2jxyA4 ILE 298 HB -0.53 -0.01 0.05 -0.04 1.89 1.36 2jxyA4 ILE 298 HG12 -0.30 0.03 -0.04 -0.04 1.49 1.13 2jxyA4 ILE 298 HG13 -0.35 -0.06 -0.06 -0.04 1.21 0.70 2jxyA4 ILE 298 HG23 -0.04 0.02 -0.34 -0.04 0.93 0.53 2jxyA4 ILE 298 HD13 -0.78 -0.06 -0.29 -0.04 0.88 -0.30 2jxyA4 PHE 299 H -0.42 0.38 0.26 -0.55 8.34 8.00 2jxyA4 PHE 299 HA -0.30 0.22 0.85 -0.75 4.62 4.64 2jxyA4 PHE 299 HB2 -0.36 0.01 0.04 -0.04 3.15 2.81 2jxyA4 PHE 299 HB3 -0.81 -0.03 -0.11 -0.04 3.06 2.07 2jxyA4 PHE 299 HD2 -0.08 0.01 -0.28 -0.04 7.28 6.88 2jxyA4 PHE 299 HE2 -0.16 -0.02 -0.17 -0.04 7.38 6.99 2jxyA4 PHE 299 HZ -0.20 0.01 -0.12 -0.04 7.32 6.97 2jxyA4 PHE 300 H -0.08 0.55 0.16 -0.55 8.34 8.41 2jxyA4 PHE 300 HA -0.71 0.24 1.04 -0.75 4.62 4.44 2jxyA4 PHE 300 HB2 -0.24 -0.09 0.14 -0.04 3.15 2.93 2jxyA4 PHE 300 HB3 -1.27 0.06 0.05 -0.04 3.06 1.86 2jxyA4 PHE 300 HD2 -0.84 0.00 -0.02 -0.04 7.28 6.38 2jxyA4 PHE 300 HE2 -0.09 0.01 -0.06 -0.04 7.38 7.20 2jxyA4 PHE 300 HZ 0.02 0.01 -0.04 -0.04 7.32 7.27 2jxyA4 PHE 301 H -0.05 0.51 0.21 -0.55 8.34 8.47 2jxyA4 PHE 301 HA 0.32 0.05 0.70 -0.75 4.62 4.94 2jxyA4 PHE 301 HB2 0.12 0.02 0.20 -0.04 3.15 3.44 2jxyA4 PHE 301 HB3 0.17 0.02 -0.03 -0.04 3.06 3.18 2jxyA4 PHE 301 HD2 0.17 0.00 -0.32 -0.04 7.28 7.09 2jxyA4 PHE 301 HE2 0.09 -0.01 -0.20 -0.04 7.38 7.22 2jxyA4 PHE 301 HZ 0.00 0.01 -0.17 -0.04 7.32 7.13 2jxyA4 LYS 302 H 0.47 0.33 0.31 -0.55 8.42 8.98 2jxyA4 LYS 302 HA 0.20 0.22 1.06 -0.75 4.32 5.05 2jxyA4 LYS 302 HB2 0.44 0.05 0.18 -0.04 1.87 2.51 2jxyA4 LYS 302 HB3 0.15 -0.04 0.08 -0.04 1.79 1.95 2jxyA4 LYS 302 HG2 -0.29 0.02 -0.15 -0.04 1.46 1.00 2jxyA4 LYS 302 HG3 -1.21 -0.02 -0.02 -0.04 1.46 0.16 2jxyA4 LYS 302 HD2 -0.12 -0.06 0.04 -0.04 1.69 1.51 2jxyA4 LYS 302 HD3 -0.06 0.09 0.21 -0.04 1.68 1.88 2jxyA4 LYS 302 HE2 -0.66 -0.00 0.02 -0.04 2.99 2.30 2jxyA4 LYS 302 HE3 -0.61 -0.08 -0.00 -0.04 2.99 2.26 2jxyA4 ASP 303 H 0.26 0.03 0.21 -0.55 8.40 8.35 2jxyA4 ASP 303 HA 0.10 0.19 0.55 -0.75 4.63 4.72 2jxyA4 ASP 303 HB2 0.06 0.23 0.07 -0.04 2.71 3.03 2jxyA4 ASP 303 HB3 0.06 -0.11 -0.01 -0.04 2.70 2.60 2jxyA4 ARG 304 H -0.02 0.08 0.27 -0.55 8.46 8.24 2jxyA4 ARG 304 HA -0.06 0.19 1.08 -0.75 4.34 4.80 2jxyA4 ARG 304 HB2 -0.42 0.02 0.10 -0.04 1.90 1.55 2jxyA4 ARG 304 HB3 -0.23 0.06 0.04 -0.04 1.80 1.63 2jxyA4 ARG 304 HG2 -0.80 -0.18 0.16 -0.04 1.67 0.82 2jxyA4 ARG 304 HG3 -2.03 0.05 -0.05 -0.04 1.67 -0.41 2jxyA4 ARG 304 HD2 -0.20 0.03 0.01 -0.04 3.22 3.02 2jxyA4 ARG 304 HD3 -0.14 -0.00 0.05 -0.04 3.22 3.09 2jxyA4 PHE 305 H 0.18 -0.09 0.26 -0.55 8.34 8.13 2jxyA4 PHE 305 HA 0.23 0.17 1.10 -0.75 4.62 5.37 2jxyA4 PHE 305 HB2 0.38 -0.08 0.03 -0.04 3.15 3.44 2jxyA4 PHE 305 HB3 -0.15 0.24 -0.02 -0.04 3.06 3.09 2jxyA4 PHE 305 HD2 0.14 0.00 -0.13 -0.04 7.28 7.25 2jxyA4 PHE 305 HE2 0.05 0.01 -0.06 -0.04 7.38 7.35 2jxyA4 PHE 305 HZ 0.03 0.03 -0.04 -0.04 7.32 7.30 2jxyA4 PHE 306 H 0.30 0.61 0.18 -0.55 8.34 8.88 2jxyA4 PHE 306 HA 0.51 0.13 1.01 -0.75 4.62 5.52 2jxyA4 PHE 306 HB2 0.12 0.02 -0.13 -0.04 3.15 3.12 2jxyA4 PHE 306 HB3 0.38 -0.07 -0.21 -0.04 3.06 3.11 2jxyA4 PHE 306 HD2 0.17 0.02 -0.48 -0.04 7.28 6.95 2jxyA4 PHE 306 HE2 0.04 0.08 -0.17 -0.04 7.38 7.29 2jxyA4 PHE 306 HZ -0.04 0.03 -0.08 -0.04 7.32 7.19 2jxyA4 TRP 307 H 0.61 0.84 0.29 -0.55 7.97 9.16 2jxyA4 TRP 307 HA -0.19 0.38 0.75 -0.75 4.62 4.81 2jxyA4 TRP 307 HB2 0.06 0.16 0.24 -0.04 3.23 3.66 2jxyA4 TRP 307 HB3 0.06 -0.12 0.04 -0.04 3.23 3.17 2jxyA4 TRP 307 HD1 -0.01 -0.11 -0.02 -0.04 7.22 7.04 2jxyA4 TRP 307 HE1 -0.07 -0.00 -0.06 -0.04 10.20 10.03 2jxyA4 TRP 307 HE3 0.13 -0.08 -0.20 -0.04 7.59 7.41 2jxyA4 TRP 307 HZ2 0.01 0.02 -0.03 -0.04 7.44 7.40 2jxyA4 TRP 307 HZ3 0.27 -0.14 -0.15 -0.04 7.13 7.07 2jxyA4 TRP 307 HH2 0.20 -0.03 -0.03 -0.04 7.19 7.29 2jxyA4 LEU 308 H -0.11 0.10 0.16 -0.55 8.37 7.97 2jxyA4 LEU 308 HA -0.11 0.24 0.93 -0.75 4.35 4.65 2jxyA4 LEU 308 HB2 0.01 0.03 -0.12 -0.04 1.64 1.51 2jxyA4 LEU 308 HB3 -0.12 -0.02 0.24 -0.04 1.64 1.70 2jxyA4 LEU 308 HG -0.00 0.01 0.00 -0.04 1.64 1.61 2jxyA4 LEU 308 HD13 -0.19 -0.00 -0.13 -0.04 0.93 0.57 2jxyA4 LEU 308 HD23 -0.35 0.04 0.01 -0.04 0.89 0.55 2jxyA4 LYS 309 H -0.01 0.18 -0.17 -0.55 8.42 7.87 2jxyA4 LYS 309 HA -0.02 0.24 0.90 -0.75 4.32 4.69 2jxyA4 LYS 309 HB2 0.29 -0.08 -0.01 -0.04 1.87 2.03 2jxyA4 LYS 309 HB3 0.24 -0.01 0.11 -0.04 1.79 2.09 2jxyA4 LYS 309 HG2 0.15 0.03 -0.10 -0.04 1.46 1.49 2jxyA4 LYS 309 HG3 0.26 -0.08 -0.06 -0.04 1.46 1.53 2jxyA4 LYS 309 HD2 -0.06 -0.08 -0.26 -0.04 1.69 1.25 2jxyA4 LYS 309 HD3 -0.08 0.19 -0.19 -0.04 1.68 1.56 2jxyA4 LYS 309 HE2 0.22 -0.17 -0.33 -0.04 2.99 2.68 2jxyA4 LYS 309 HE3 -0.06 0.00 -0.26 -0.04 2.99 2.64 2jxyA4 VAL 310 H -0.15 0.26 -0.04 -0.55 8.24 7.76 2jxyA4 VAL 310 HA -0.27 0.13 0.84 -0.75 4.13 4.08 2jxyA4 VAL 310 HB -0.25 -0.06 -0.03 -0.04 2.12 1.74 2jxyA4 VAL 310 HG13 -0.16 0.03 -0.16 -0.04 0.97 0.64 2jxyA4 VAL 310 HG23 -0.20 0.00 0.20 -0.04 0.95 0.91 2jxyA4 SER 311 H -0.24 0.17 0.15 -0.55 8.46 7.99 2jxyA4 SER 311 HA -0.44 0.05 0.44 -0.75 4.49 3.78 2jxyA4 SER 311 HB2 -0.27 0.01 0.11 -0.04 3.95 3.75 2jxyA4 SER 311 HB3 -0.18 0.04 0.15 -0.04 3.93 3.91 2jxyA4 GLU 312 H -0.24 0.11 0.18 -0.55 8.60 8.10 2jxyA4 GLU 312 HA -0.11 0.02 0.31 -0.75 4.29 3.76 2jxyA4 GLU 312 HB2 -0.10 -0.09 -0.30 -0.04 2.09 1.57 2jxyA4 GLU 312 HB3 -0.09 0.13 0.29 -0.04 1.99 2.28 2jxyA4 GLU 312 HG2 -0.06 -0.01 0.07 -0.04 2.34 2.30 2jxyA4 GLU 312 HG3 -0.06 0.02 0.06 -0.04 2.34 2.32 2jxyA4 ARG 313 H -0.15 0.11 -0.01 -0.55 8.46 7.85 2jxyA4 ARG 313 HA -0.08 0.23 0.92 -0.75 4.34 4.66 2jxyA4 ARG 313 HB2 -0.13 0.10 -0.07 -0.04 1.90 1.76 2jxyA4 ARG 313 HB3 -0.08 -0.05 -0.00 -0.04 1.80 1.63 2jxyA4 ARG 313 HG2 -0.04 -0.04 0.05 -0.04 1.67 1.59 2jxyA4 ARG 313 HG3 -0.04 -0.11 0.03 -0.04 1.67 1.50 2jxyA4 ARG 313 HD2 -0.08 0.02 0.11 -0.04 3.22 3.23 2jxyA4 ARG 313 HD3 -0.10 -0.12 0.01 -0.04 3.22 2.97 2jxyA4 PRO 314 HA -0.03 0.11 0.53 -0.51 4.44 4.54 2jxyA4 PRO 314 HB2 -0.03 0.01 -0.01 -0.04 2.28 2.22 2jxyA4 PRO 314 HB3 -0.03 0.01 0.08 -0.04 2.02 2.04 2jxyA4 PRO 314 HG2 -0.04 0.02 0.10 -0.04 2.03 2.06 2jxyA4 PRO 314 HG3 -0.04 0.04 0.09 -0.04 2.03 2.07 2jxyA4 PRO 314 HD2 -0.05 0.11 0.27 -0.04 3.68 3.97 2jxyA4 PRO 314 HD3 -0.06 0.28 0.28 -0.04 3.65 4.11 2jxyA4 LYS 315 H -0.02 0.26 0.05 -0.55 8.42 8.16 2jxyA4 LYS 315 HA 0.09 0.15 0.51 -0.75 4.32 4.32 2jxyA4 LYS 315 HB2 0.01 -0.04 -0.33 -0.04 1.87 1.47 2jxyA4 LYS 315 HB3 -0.00 0.05 -0.09 -0.04 1.79 1.71 2jxyA4 LYS 315 HG2 0.12 -0.07 0.10 -0.04 1.46 1.57 2jxyA4 LYS 315 HG3 0.11 0.12 0.19 -0.04 1.46 1.84 2jxyA4 LYS 315 HD2 0.07 -0.01 0.02 -0.04 1.69 1.73 2jxyA4 LYS 315 HD3 0.02 0.00 -0.04 -0.04 1.68 1.62 2jxyA4 LYS 315 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 2jxyA4 LYS 315 HE3 0.03 -0.00 0.00 -0.04 2.99 2.98 2jxyA4 THR 316 H 0.15 0.13 0.11 -0.55 8.28 8.12 2jxyA4 THR 316 HA 0.04 0.12 0.57 -0.75 4.39 4.36 2jxyA4 THR 316 HB 0.36 -0.04 0.03 -0.04 4.32 4.63 2jxyA4 THR 316 HG23 0.30 0.00 -0.02 -0.04 1.22 1.46 2jxyA4 SER 317 H -0.16 -0.03 0.19 -0.55 8.46 7.91 2jxyA4 SER 317 HA -0.30 0.21 0.70 -0.75 4.49 4.34 2jxyA4 SER 317 HB2 -0.25 0.02 0.24 -0.04 3.95 3.92 2jxyA4 SER 317 HB3 -0.51 0.00 0.04 -0.04 3.93 3.42 2jxyA4 VAL 318 H -0.52 0.17 0.03 -0.55 8.24 7.37 2jxyA4 VAL 318 HA -1.40 0.18 0.69 -0.75 4.13 2.85 2jxyA4 VAL 318 HB -0.54 0.00 0.10 -0.04 2.12 1.64 2jxyA4 VAL 318 HG13 -0.70 -0.01 0.03 -0.04 0.97 0.25 2jxyA4 VAL 318 HG23 -1.02 0.00 -0.35 -0.04 0.95 -0.46 2jxyA4 ASN 319 H -0.86 0.28 0.05 -0.55 8.53 7.46 2jxyA4 ASN 319 HA -0.34 0.24 0.92 -0.75 4.76 4.82 2jxyA4 ASN 319 HB2 -0.46 0.01 0.07 -0.04 2.88 2.46 2jxyA4 ASN 319 HB3 0.10 0.09 0.15 -0.04 2.79 3.09 2jxyA4 ASN 319 HD21 0.04 0.05 0.01 -0.04 7.03 7.10 2jxyA4 ASN 319 HD22 -0.06 0.02 0.00 -0.04 7.74 7.67 2jxyA4 LEU 320 H 0.12 0.18 0.19 -0.55 8.37 8.31 2jxyA4 LEU 320 HA 0.55 0.19 1.02 -0.75 4.35 5.36 2jxyA4 LEU 320 HB2 0.41 0.05 0.03 -0.04 1.64 2.08 2jxyA4 LEU 320 HB3 0.21 -0.02 0.05 -0.04 1.64 1.84 2jxyA4 LEU 320 HG 0.25 0.08 0.27 -0.04 1.64 2.20 2jxyA4 LEU 320 HD13 0.19 0.00 -0.01 -0.04 0.93 1.07 2jxyA4 LEU 320 HD23 0.12 -0.04 -0.02 -0.04 0.89 0.91 2jxyA4 ILE 321 H 0.31 0.32 0.20 -0.55 8.25 8.53 2jxyA4 ILE 321 HA 0.12 0.09 0.43 -0.75 4.18 4.08 2jxyA4 ILE 321 HB 0.15 -0.02 0.14 -0.04 1.89 2.12 2jxyA4 ILE 321 HG12 0.36 0.02 -0.10 -0.04 1.49 1.73 2jxyA4 ILE 321 HG13 0.45 -0.09 -0.13 -0.04 1.21 1.40 2jxyA4 ILE 321 HG23 0.28 0.05 -0.21 -0.04 0.93 1.00 2jxyA4 ILE 321 HD13 0.18 0.04 -0.11 -0.04 0.88 0.95 2jxyA4 SER 322 H 0.11 0.12 0.02 -0.55 8.46 8.16 2jxyA4 SER 322 HA 0.10 0.16 0.16 -0.75 4.49 4.16 2jxyA4 SER 322 HB2 0.06 -0.11 -0.00 -0.04 3.95 3.86 2jxyA4 SER 322 HB3 0.04 0.13 0.01 -0.04 3.93 4.07 2jxyA4 SER 323 H 0.13 -0.20 -0.97 -0.55 8.46 6.88 2jxyA4 SER 323 HA 0.07 -0.01 0.24 -0.75 4.49 4.04 2jxyA4 SER 323 HB2 0.16 -0.15 -0.03 -0.04 3.95 3.88 2jxyA4 SER 323 HB3 0.10 0.06 -0.03 -0.04 3.93 4.02 2jxyA4 LEU 324 H 0.05 0.52 -0.17 -0.55 8.37 8.22 2jxyA4 LEU 324 HA -0.02 0.11 0.82 -0.75 4.35 4.51 2jxyA4 LEU 324 HB2 -0.17 0.01 0.16 -0.04 1.64 1.61 2jxyA4 LEU 324 HB3 -0.28 -0.05 0.02 -0.04 1.64 1.29 2jxyA4 LEU 324 HG -0.04 0.06 -0.03 -0.04 1.64 1.59 2jxyA4 LEU 324 HD13 0.09 -0.02 -0.04 -0.04 0.93 0.92 2jxyA4 LEU 324 HD23 -0.14 -0.01 -0.03 -0.04 0.89 0.66 2jxyA4 TRP 325 H -0.02 0.01 0.02 -0.55 7.97 7.44 2jxyA4 TRP 325 HA -0.06 0.04 0.26 -0.75 4.62 4.10 2jxyA4 TRP 325 HB2 -0.11 -0.05 -0.14 -0.04 3.23 2.89 2jxyA4 TRP 325 HB3 -0.09 -0.03 -0.33 -0.04 3.23 2.74 2jxyA4 TRP 325 HD1 -0.06 0.11 -0.05 -0.04 7.22 7.18 2jxyA4 TRP 325 HE1 -0.08 -0.03 -0.13 -0.04 10.20 9.93 2jxyA4 TRP 325 HE3 -0.17 -0.03 -0.13 -0.04 7.59 7.22 2jxyA4 TRP 325 HZ2 -0.14 -0.03 -0.12 -0.04 7.44 7.11 2jxyA4 TRP 325 HZ3 -0.15 -0.03 -0.13 -0.04 7.13 6.77 2jxyA4 TRP 325 HH2 -0.28 -0.02 -0.15 -0.04 7.19 6.69 2jxyA4 PRO 326 HA 0.07 0.23 0.56 -0.51 4.44 4.79 2jxyA4 PRO 326 HB2 0.04 -0.01 0.10 -0.04 2.28 2.37 2jxyA4 PRO 326 HB3 0.06 0.06 0.12 -0.04 2.02 2.21 2jxyA4 PRO 326 HG2 0.06 -0.04 0.15 -0.04 2.03 2.16 2jxyA4 PRO 326 HG3 0.10 0.11 0.12 -0.04 2.03 2.31 2jxyA4 PRO 326 HD2 0.27 0.02 0.06 -0.04 3.68 3.99 2jxyA4 PRO 326 HD3 0.32 0.15 0.16 -0.04 3.65 4.24 2jxyA4 THR 327 H 0.00 0.15 0.02 -0.55 8.28 7.91 2jxyA4 THR 327 HA -0.05 0.21 0.88 -0.75 4.39 4.68 2jxyA4 THR 327 HB 0.01 -0.00 0.17 -0.04 4.32 4.45 2jxyA4 THR 327 HG23 0.03 -0.01 -0.06 -0.04 1.22 1.15 2jxyA4 LEU 328 H -0.13 0.36 -0.07 -0.55 8.37 7.99 2jxyA4 LEU 328 HA -0.50 0.16 0.74 -0.75 4.35 4.01 2jxyA4 LEU 328 HB2 -0.06 -0.02 -0.32 -0.04 1.64 1.20 2jxyA4 LEU 328 HB3 -0.21 0.06 -0.17 -0.04 1.64 1.27 2jxyA4 LEU 328 HG -1.13 -0.05 -0.18 -0.04 1.64 0.24 2jxyA4 LEU 328 HD13 -0.69 0.00 -0.04 -0.04 0.93 0.16 2jxyA4 LEU 328 HD23 -0.65 -0.02 -0.38 -0.04 0.89 -0.20 2jxyA4 PRO 329 HA -0.39 0.10 0.50 -0.51 4.44 4.14 2jxyA4 PRO 329 HB2 -0.42 0.11 -0.12 -0.04 2.28 1.81 2jxyA4 PRO 329 HB3 -0.92 0.04 -0.00 -0.04 2.02 1.10 2jxyA4 PRO 329 HG2 -0.49 0.01 -0.11 -0.04 2.03 1.40 2jxyA4 PRO 329 HG3 -1.62 0.04 -0.08 -0.04 2.03 0.32 2jxyA4 PRO 329 HD2 -0.54 0.06 0.10 -0.04 3.68 3.26 2jxyA4 PRO 329 HD3 -1.03 0.17 0.09 -0.04 3.65 2.83 2jxyA4 SER 330 H -0.17 0.16 0.17 -0.55 8.46 8.08 2jxyA4 SER 330 HA -0.07 0.14 0.97 -0.75 4.49 4.77 2jxyA4 SER 330 HB2 -0.04 0.05 0.15 -0.04 3.95 4.06 2jxyA4 SER 330 HB3 -0.04 -0.02 0.09 -0.04 3.93 3.92 2jxyA4 GLY 331 H -0.01 0.25 0.29 -0.55 8.43 8.41 2jxyA4 GLY 331 HA2 0.02 0.10 0.45 -0.51 4.01 4.07 2jxyA4 GLY 331 HA3 -0.01 0.02 0.54 -0.51 4.01 4.06 2jxyA4 ILE 332 H -0.10 -0.03 -0.04 -0.55 8.25 7.54 2jxyA4 ILE 332 HA -0.05 0.15 0.45 -0.75 4.18 3.98 2jxyA4 ILE 332 HB -0.47 -0.11 0.02 -0.04 1.89 1.29 2jxyA4 ILE 332 HG12 -0.24 -0.00 -0.06 -0.04 1.49 1.15 2jxyA4 ILE 332 HG13 -0.22 -0.03 -0.17 -0.04 1.21 0.76 2jxyA4 ILE 332 HG23 -0.16 -0.09 -0.04 -0.04 0.93 0.61 2jxyA4 ILE 332 HD13 -0.57 -0.00 -0.06 -0.04 0.88 0.21 2jxyA4 GLU 333 H 0.08 0.25 0.35 -0.55 8.60 8.74 2jxyA4 GLU 333 HA 0.09 0.16 0.73 -0.75 4.29 4.52 2jxyA4 GLU 333 HB2 0.11 -0.17 0.22 -0.04 2.09 2.21 2jxyA4 GLU 333 HB3 0.11 0.30 0.09 -0.04 1.99 2.45 2jxyA4 GLU 333 HG2 0.09 -0.03 0.05 -0.04 2.34 2.40 2jxyA4 GLU 333 HG3 0.09 0.07 0.13 -0.04 2.34 2.59 2jxyA4 ALA 334 H 0.19 0.10 0.17 -0.55 8.40 8.31 2jxyA4 ALA 334 HA 0.18 0.40 0.88 -0.75 4.34 5.05 2jxyA4 ALA 334 HB3 0.06 -0.04 -0.52 -0.04 1.41 0.87 2jxyA4 ALA 335 H 0.28 0.22 0.19 -0.55 8.40 8.54 2jxyA4 ALA 335 HA 0.27 0.10 0.86 -0.75 4.34 4.82 2jxyA4 ALA 335 HB3 0.23 0.03 -0.14 -0.04 1.41 1.50 2jxyA4 TYR 336 H 0.42 0.21 0.04 -0.55 8.29 8.41 2jxyA4 TYR 336 HA 0.25 0.44 1.12 -0.75 4.56 5.62 2jxyA4 TYR 336 HB2 0.35 -0.03 -0.06 -0.04 3.06 3.27 2jxyA4 TYR 336 HB3 0.26 -0.04 -0.04 -0.04 2.98 3.12 2jxyA4 TYR 336 HD2 -0.04 0.02 -0.48 -0.04 7.15 6.61 2jxyA4 TYR 336 HE2 -0.16 -0.04 -0.41 -0.04 6.85 6.19 2jxyA4 GLU 337 H -0.35 0.19 0.32 -0.55 8.60 8.21 2jxyA4 GLU 337 HA -0.15 0.18 1.17 -0.75 4.29 4.74 2jxyA4 GLU 337 HB2 0.09 -0.01 0.16 -0.04 2.09 2.28 2jxyA4 GLU 337 HB3 0.04 -0.06 0.31 -0.04 1.99 2.24 2jxyA4 GLU 337 HG2 0.01 0.04 0.14 -0.04 2.34 2.48 2jxyA4 GLU 337 HG3 0.10 0.38 0.21 -0.04 2.34 3.00 2jxyA4 ILE 338 H -0.20 0.38 0.12 -0.55 8.25 7.99 2jxyA4 ILE 338 HA -0.63 0.17 0.79 -0.75 4.18 3.76 2jxyA4 ILE 338 HB -0.31 0.05 -0.07 -0.04 1.89 1.52 2jxyA4 ILE 338 HG12 -0.19 -0.16 0.01 -0.04 1.49 1.10 2jxyA4 ILE 338 HG13 -0.49 0.04 -0.06 -0.04 1.21 0.66 2jxyA4 ILE 338 HG23 0.06 0.06 0.05 -0.04 0.93 1.07 2jxyA4 ILE 338 HD13 -0.22 0.03 -0.09 -0.04 0.88 0.55 2jxyA4 GLU 339 H -0.15 0.34 -0.11 -0.55 8.60 8.14 2jxyA4 GLU 339 HA 0.02 0.04 0.47 -0.75 4.29 4.07 2jxyA4 GLU 339 HB2 0.21 0.03 0.16 -0.04 2.09 2.44 2jxyA4 GLU 339 HB3 0.26 0.02 0.27 -0.04 1.99 2.50 2jxyA4 GLU 339 HG2 0.11 -0.03 0.06 -0.04 2.34 2.44 2jxyA4 GLU 339 HG3 0.19 0.04 0.08 -0.04 2.34 2.61 2jxyA4 ALA 340 H -0.07 0.54 0.22 -0.55 8.40 8.54 2jxyA4 ALA 340 HA 0.05 0.23 0.81 -0.75 4.34 4.67 2jxyA4 ALA 340 HB3 -0.10 0.01 -0.08 -0.04 1.41 1.20 2jxyA4 ARG 341 H -0.03 0.16 0.14 -0.55 8.46 8.18 2jxyA4 ARG 341 HA 0.03 0.24 0.76 -0.75 4.34 4.61 2jxyA4 ARG 341 HB2 0.04 0.05 0.15 -0.04 1.90 2.09 2jxyA4 ARG 341 HB3 0.02 -0.00 0.05 -0.04 1.80 1.83 2jxyA4 ARG 341 HG2 0.03 -0.08 -0.01 -0.04 1.67 1.56 2jxyA4 ARG 341 HG3 0.06 0.06 -0.39 -0.04 1.67 1.36 2jxyA4 ARG 341 HD2 0.14 -0.01 -0.08 -0.04 3.22 3.22 2jxyA4 ARG 341 HD3 0.07 0.04 -0.03 -0.04 3.22 3.25 2jxyA4 ASN 342 H 0.02 -0.08 -0.26 -0.55 8.53 7.66 2jxyA4 ASN 342 HA 0.04 -0.02 0.34 -0.75 4.76 4.37 2jxyA4 ASN 342 HB2 0.04 0.01 -0.21 -0.04 2.88 2.68 2jxyA4 ASN 342 HB3 0.04 0.17 0.33 -0.04 2.79 3.29 2jxyA4 ASN 342 HD21 0.04 0.03 0.03 -0.04 7.03 7.09 2jxyA4 ASN 342 HD22 0.04 -0.01 -0.02 -0.04 7.74 7.71 2jxyA4 GLN 343 H 0.05 0.24 0.18 -0.55 8.47 8.40 2jxyA4 GLN 343 HA 0.09 0.16 0.73 -0.75 4.36 4.58 2jxyA4 GLN 343 HB2 0.16 -0.12 -0.13 -0.04 2.15 2.02 2jxyA4 GLN 343 HB3 0.22 0.05 0.02 -0.04 2.02 2.26 2jxyA4 GLN 343 HG2 0.06 0.08 0.37 -0.04 2.40 2.87 2jxyA4 GLN 343 HG3 0.07 0.30 -0.22 -0.04 2.39 2.50 2jxyA4 GLN 343 HE21 0.05 0.06 0.04 -0.04 6.97 7.07 2jxyA4 GLN 343 HE22 0.05 -0.00 -0.03 -0.04 7.69 7.67 2jxyA4 VAL 344 H 0.08 0.38 0.25 -0.55 8.24 8.40 2jxyA4 VAL 344 HA 0.15 0.14 1.08 -0.75 4.13 4.74 2jxyA4 VAL 344 HB 0.12 -0.01 0.07 -0.04 2.12 2.26 2jxyA4 VAL 344 HG13 0.12 0.03 -0.15 -0.04 0.97 0.93 2jxyA4 VAL 344 HG23 0.18 -0.00 -0.25 -0.04 0.95 0.84 2jxyA4 PHE 345 H 0.23 0.48 0.34 -0.55 8.34 8.83 2jxyA4 PHE 345 HA -0.06 0.19 1.07 -0.75 4.62 5.06 2jxyA4 PHE 345 HB2 0.17 0.06 0.02 -0.04 3.15 3.35 2jxyA4 PHE 345 HB3 0.02 -0.02 -0.05 -0.04 3.06 2.97 2jxyA4 PHE 345 HD2 -0.08 -0.06 -0.28 -0.04 7.28 6.82 2jxyA4 PHE 345 HE2 -0.01 -0.00 -0.12 -0.04 7.38 7.21 2jxyA4 PHE 345 HZ 0.06 0.02 -0.09 -0.04 7.32 7.27 2jxyA4 LEU 346 H -0.15 0.34 0.27 -0.55 8.37 8.28 2jxyA4 LEU 346 HA 0.01 0.18 1.04 -0.75 4.35 4.83 2jxyA4 LEU 346 HB2 -0.18 -0.03 0.01 -0.04 1.64 1.40 2jxyA4 LEU 346 HB3 -0.16 0.04 0.14 -0.04 1.64 1.62 2jxyA4 LEU 346 HG -0.29 -0.07 -0.42 -0.04 1.64 0.82 2jxyA4 LEU 346 HD13 -0.50 0.01 -0.11 -0.04 0.93 0.28 2jxyA4 LEU 346 HD23 -0.05 0.03 -0.06 -0.04 0.89 0.76 2jxyA4 PHE 347 H 0.13 0.48 0.35 -0.55 8.34 8.74 2jxyA4 PHE 347 HA 0.23 0.18 0.96 -0.75 4.62 5.23 2jxyA4 PHE 347 HB2 0.10 0.01 0.04 -0.04 3.15 3.26 2jxyA4 PHE 347 HB3 0.13 0.01 -0.02 -0.04 3.06 3.14 2jxyA4 PHE 347 HD2 0.16 -0.03 -0.30 -0.04 7.28 7.08 2jxyA4 PHE 347 HE2 0.03 -0.03 -0.17 -0.04 7.38 7.17 2jxyA4 PHE 347 HZ -0.32 -0.00 -0.16 -0.04 7.32 6.79 2jxyA4 LYS 348 H 0.39 0.56 0.24 -0.55 8.42 9.05 2jxyA4 LYS 348 HA 0.15 -0.02 0.68 -0.75 4.32 4.38 2jxyA4 LYS 348 HB2 -0.00 0.08 -0.12 -0.04 1.87 1.79 2jxyA4 LYS 348 HB3 0.10 -0.03 -0.08 -0.04 1.79 1.74 2jxyA4 LYS 348 HG2 0.08 -0.01 -0.15 -0.04 1.46 1.34 2jxyA4 LYS 348 HG3 -0.02 0.17 -0.06 -0.04 1.46 1.51 2jxyA4 LYS 348 HD2 -0.11 0.02 -0.04 -0.04 1.69 1.51 2jxyA4 LYS 348 HD3 -0.25 -0.06 -0.10 -0.04 1.68 1.23 2jxyA4 LYS 348 HE2 0.29 -0.02 -0.16 -0.04 2.99 3.06 2jxyA4 LYS 348 HE3 0.10 -0.00 -0.17 -0.04 2.99 2.87 2jxyA4 ASP 349 H 0.13 0.11 0.24 -0.55 8.40 8.34 2jxyA4 ASP 349 HA 0.11 0.14 0.50 -0.75 4.63 4.62 2jxyA4 ASP 349 HB2 0.11 -0.00 -0.18 -0.04 2.71 2.60 2jxyA4 ASP 349 HB3 0.14 0.07 0.22 -0.04 2.70 3.09 2jxyA4 ASP 350 H 0.10 0.15 0.20 -0.55 8.40 8.30 2jxyA4 ASP 350 HA 0.17 0.05 0.61 -0.75 4.63 4.70 2jxyA4 ASP 350 HB2 0.06 0.06 0.18 -0.04 2.71 2.97 2jxyA4 ASP 350 HB3 0.04 0.06 0.23 -0.04 2.70 2.99 2jxyA4 LYS 351 H 0.23 0.62 -0.66 -0.55 8.42 8.06 2jxyA4 LYS 351 HA -0.13 0.07 0.73 -0.75 4.32 4.24 2jxyA4 LYS 351 HB2 0.20 -0.04 -0.05 -0.04 1.87 1.94 2jxyA4 LYS 351 HB3 -0.42 0.02 0.07 -0.04 1.79 1.42 2jxyA4 LYS 351 HG2 -0.14 0.23 0.27 -0.04 1.46 1.78 2jxyA4 LYS 351 HG3 0.01 -0.22 -0.48 -0.04 1.46 0.72 2jxyA4 LYS 351 HD2 -0.25 -0.07 -0.04 -0.04 1.69 1.29 2jxyA4 LYS 351 HD3 -0.16 0.08 -0.08 -0.04 1.68 1.49 2jxyA4 LYS 351 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2jxyA4 LYS 351 HE3 0.04 -0.09 -0.08 -0.04 2.99 2.83 2jxyA4 TYR 352 H -0.76 0.33 0.10 -0.55 8.29 7.42 2jxyA4 TYR 352 HA 0.35 0.09 0.82 -0.75 4.56 5.07 2jxyA4 TYR 352 HB2 -0.12 0.19 0.10 -0.04 3.06 3.19 2jxyA4 TYR 352 HB3 0.10 -0.05 -0.12 -0.04 2.98 2.87 2jxyA4 TYR 352 HD2 0.08 -0.02 -0.37 -0.04 7.15 6.80 2jxyA4 TYR 352 HE2 0.10 0.00 -0.50 -0.04 6.85 6.41 2jxyA4 TRP 353 H 0.40 0.18 0.16 -0.55 7.97 8.16 2jxyA4 TRP 353 HA -0.03 0.26 1.00 -0.75 4.62 5.11 2jxyA4 TRP 353 HB2 -0.20 -0.05 0.03 -0.04 3.23 2.98 2jxyA4 TRP 353 HB3 -0.22 0.04 0.06 -0.04 3.23 3.07 2jxyA4 TRP 353 HD1 -0.11 0.04 0.04 -0.04 7.22 7.15 2jxyA4 TRP 353 HE1 -0.06 -0.02 -0.09 -0.04 10.20 9.99 2jxyA4 TRP 353 HE3 -0.06 -0.19 -0.34 -0.04 7.59 6.95 2jxyA4 TRP 353 HZ2 -0.06 -0.00 -0.11 -0.04 7.44 7.23 2jxyA4 TRP 353 HZ3 -0.03 0.16 -0.34 -0.04 7.13 6.88 2jxyA4 TRP 353 HH2 -0.05 0.01 -0.11 -0.04 7.19 7.00 2jxyA4 LEU 354 H -0.04 0.22 0.24 -0.55 8.37 8.25 2jxyA4 LEU 354 HA -0.62 0.19 0.93 -0.75 4.35 4.09 2jxyA4 LEU 354 HB2 -0.68 0.05 -0.03 -0.04 1.64 0.95 2jxyA4 LEU 354 HB3 -0.13 -0.02 -0.02 -0.04 1.64 1.43 2jxyA4 LEU 354 HG -0.26 -0.03 -0.39 -0.04 1.64 0.92 2jxyA4 LEU 354 HD13 -0.31 0.01 -0.19 -0.04 0.93 0.39 2jxyA4 LEU 354 HD23 -0.10 0.01 -0.08 -0.04 0.89 0.67 2jxyA4 ILE 355 H -0.34 0.41 0.20 -0.55 8.25 7.97 2jxyA4 ILE 355 HA -0.14 0.21 0.88 -0.75 4.18 4.36 2jxyA4 ILE 355 HB -0.34 -0.00 -0.15 -0.04 1.89 1.35 2jxyA4 ILE 355 HG12 0.11 -0.09 -0.32 -0.04 1.49 1.14 2jxyA4 ILE 355 HG13 -0.04 0.02 -0.68 -0.04 1.21 0.47 2jxyA4 ILE 355 HG23 -0.07 -0.00 0.11 -0.04 0.93 0.93 2jxyA4 ILE 355 HD13 -0.28 0.03 -0.17 -0.04 0.88 0.42 2jxyA4 SER 356 H -0.07 0.86 0.24 -0.55 8.46 8.93 2jxyA4 SER 356 HA 0.01 0.14 1.09 -0.75 4.49 4.96 2jxyA4 SER 356 HB2 -0.02 -0.04 -0.04 -0.04 3.95 3.81 2jxyA4 SER 356 HB3 -0.06 0.08 0.08 -0.04 3.93 3.98 2jxyA4 ASN 357 H 0.03 0.24 0.21 -0.55 8.53 8.47 2jxyA4 ASN 357 HA 0.03 0.06 0.37 -0.75 4.76 4.47 2jxyA4 ASN 357 HB2 0.01 0.16 -0.23 -0.04 2.88 2.78 2jxyA4 ASN 357 HB3 0.02 0.02 0.26 -0.04 2.79 3.04 2jxyA4 ASN 357 HD21 0.01 0.03 -0.02 -0.04 7.03 7.01 2jxyA4 ASN 357 HD22 0.01 -0.01 0.00 -0.04 7.74 7.70 2jxyA4 LEU 358 H 0.06 0.06 -0.20 -0.55 8.37 7.74 2jxyA4 LEU 358 HA 0.15 -0.05 0.15 -0.75 4.35 3.85 2jxyA4 LEU 358 HB2 0.08 -0.03 0.09 -0.04 1.64 1.74 2jxyA4 LEU 358 HB3 0.06 -0.07 -0.16 -0.04 1.64 1.42 2jxyA4 LEU 358 HG 0.05 0.18 0.08 -0.04 1.64 1.90 2jxyA4 LEU 358 HD13 0.02 -0.02 0.02 -0.04 0.93 0.91 2jxyA4 LEU 358 HD23 0.03 -0.07 -0.22 -0.04 0.89 0.58 2jxyA4 ARG 359 H 0.03 0.18 -0.88 -0.55 8.46 7.24 2jxyA4 ARG 359 HA 0.05 0.14 0.82 -0.75 4.34 4.59 2jxyA4 ARG 359 HB2 0.01 0.13 0.03 -0.04 1.90 2.03 2jxyA4 ARG 359 HB3 -0.01 0.02 -0.01 -0.04 1.80 1.77 2jxyA4 ARG 359 HG2 0.04 0.16 -0.16 -0.04 1.67 1.67 2jxyA4 ARG 359 HG3 0.01 -0.08 -0.01 -0.04 1.67 1.56 2jxyA4 ARG 359 HD2 0.01 0.04 0.08 -0.04 3.22 3.31 2jxyA4 ARG 359 HD3 0.04 0.00 0.14 -0.04 3.22 3.36 2jxyA4 PRO 360 HA -0.11 0.14 0.82 -0.51 4.44 4.78 2jxyA4 PRO 360 HB2 -0.01 0.10 0.15 -0.04 2.28 2.47 2jxyA4 PRO 360 HB3 -0.12 -0.01 0.13 -0.04 2.02 1.98 2jxyA4 PRO 360 HG2 -0.01 0.04 0.10 -0.04 2.03 2.12 2jxyA4 PRO 360 HG3 -0.06 -0.04 0.09 -0.04 2.03 1.99 2jxyA4 PRO 360 HD2 0.01 0.14 0.23 -0.04 3.68 4.01 2jxyA4 PRO 360 HD3 0.04 0.15 0.14 -0.04 3.65 3.94 2jxyA4 GLU 361 H -0.15 0.18 0.31 -0.55 8.60 8.40 2jxyA4 GLU 361 HA -0.17 0.19 0.53 -0.75 4.29 4.09 2jxyA4 GLU 361 HB2 -0.44 -0.11 0.08 -0.04 2.09 1.58 2jxyA4 GLU 361 HB3 -0.47 0.10 -0.07 -0.04 1.99 1.51 2jxyA4 GLU 361 HG2 -0.36 0.00 0.01 -0.04 2.34 1.95 2jxyA4 GLU 361 HG3 -1.01 -0.05 0.02 -0.04 2.34 1.25 2jxyA4 PRO 362 HA -0.00 0.11 0.49 -0.51 4.44 4.52 2jxyA4 PRO 362 HB2 -0.00 0.02 0.25 -0.04 2.28 2.51 2jxyA4 PRO 362 HB3 -0.01 0.02 0.12 -0.04 2.02 2.12 2jxyA4 PRO 362 HG2 -0.02 0.04 0.09 -0.04 2.03 2.10 2jxyA4 PRO 362 HG3 -0.03 0.03 0.09 -0.04 2.03 2.08 2jxyA4 PRO 362 HD2 -0.13 0.08 0.08 -0.04 3.68 3.67 2jxyA4 PRO 362 HD3 -0.10 0.15 0.20 -0.04 3.65 3.86 2jxyA4 ASN 363 H 0.02 0.60 -0.18 -0.55 8.53 8.42 2jxyA4 ASN 363 HA 0.06 -0.04 0.34 -0.75 4.76 4.36 2jxyA4 ASN 363 HB2 0.01 0.16 0.54 -0.04 2.88 3.56 2jxyA4 ASN 363 HB3 0.01 -0.06 0.08 -0.04 2.79 2.78 2jxyA4 ASN 363 HD21 0.01 0.02 0.04 -0.04 7.03 7.06 2jxyA4 ASN 363 HD22 0.01 -0.07 -0.07 -0.04 7.74 7.57 2jxyA4 TYR 364 H -0.12 0.11 -0.01 -0.55 8.29 7.72 2jxyA4 TYR 364 HA -0.26 0.28 0.84 -0.75 4.56 4.67 2jxyA4 TYR 364 HB2 -0.24 -0.08 0.02 -0.04 3.06 2.72 2jxyA4 TYR 364 HB3 -0.49 0.02 0.34 -0.04 2.98 2.81 2jxyA4 TYR 364 HD2 -0.12 0.12 -0.05 -0.04 7.15 7.06 2jxyA4 TYR 364 HE2 -0.00 0.01 -0.04 -0.04 6.85 6.78 2jxyA4 PRO 365 HA -0.77 0.12 0.52 -0.51 4.44 3.81 2jxyA4 PRO 365 HB2 -0.21 0.03 0.21 -0.04 2.28 2.27 2jxyA4 PRO 365 HB3 -0.17 0.00 0.08 -0.04 2.02 1.89 2jxyA4 PRO 365 HG2 -0.16 0.05 0.01 -0.04 2.03 1.88 2jxyA4 PRO 365 HG3 -0.10 0.02 -0.01 -0.04 2.03 1.90 2jxyA4 PRO 365 HD2 -0.21 0.19 -0.11 -0.04 3.68 3.51 2jxyA4 PRO 365 HD3 -0.13 -0.02 -0.58 -0.04 3.65 2.88 2jxyA4 LYS 366 H -0.84 0.65 -0.22 -0.55 8.42 7.46 2jxyA4 LYS 366 HA -0.47 0.13 0.52 -0.75 4.32 3.74 2jxyA4 LYS 366 HB2 -1.01 0.13 0.05 -0.04 1.87 1.00 2jxyA4 LYS 366 HB3 -0.70 -0.08 0.04 -0.04 1.79 1.00 2jxyA4 LYS 366 HG2 -0.58 0.01 -0.04 -0.04 1.46 0.81 2jxyA4 LYS 366 HG3 -0.45 0.01 -0.00 -0.04 1.46 0.97 2jxyA4 LYS 366 HD2 -0.53 0.06 -0.23 -0.04 1.69 0.95 2jxyA4 LYS 366 HD3 -0.77 -0.14 -0.41 -0.04 1.68 0.33 2jxyA4 LYS 366 HE2 -1.14 0.07 -0.02 -0.04 2.99 1.87 2jxyA4 LYS 366 HE3 -3.23 -0.01 -0.03 -0.04 2.99 -0.32 2jxyA4 SER 367 H -0.31 0.22 0.16 -0.55 8.46 7.99 2jxyA4 SER 367 HA -0.11 0.22 0.81 -0.75 4.49 4.65 2jxyA4 SER 367 HB2 0.15 -0.31 0.08 -0.04 3.95 3.83 2jxyA4 SER 367 HB3 -0.00 0.42 0.19 -0.04 3.93 4.50 2jxyA4 ILE 368 H 0.35 0.27 -0.10 -0.55 8.25 8.22 2jxyA4 ILE 368 HA 0.53 0.14 0.30 -0.75 4.18 4.40 2jxyA4 ILE 368 HB 0.22 0.01 -0.02 -0.04 1.89 2.07 2jxyA4 ILE 368 HG12 0.33 0.12 -0.09 -0.04 1.49 1.81 2jxyA4 ILE 368 HG13 0.26 -0.09 -0.06 -0.04 1.21 1.28 2jxyA4 ILE 368 HG23 0.53 0.03 -0.12 -0.04 0.93 1.33 2jxyA4 ILE 368 HD13 0.17 -0.01 -0.21 -0.04 0.88 0.79 2jxyA4 HIS 369 H 0.21 0.10 -0.55 -0.55 8.41 7.62 2jxyA4 HIS 369 HA 0.22 -0.02 0.45 -0.75 4.63 4.52 2jxyA4 HIS 369 HB2 -0.14 -0.01 0.04 -0.04 3.26 3.10 2jxyA4 HIS 369 HB3 -0.06 0.01 0.03 -0.04 3.20 3.14 2jxyA4 HIS 369 HD2 -0.17 0.04 0.00 -0.04 6.97 6.80 2jxyA4 HIS 369 HE1 -0.18 0.04 -0.10 -0.04 7.75 7.47 2jxyA4 SER 370 H -0.42 0.28 -0.20 -0.55 8.46 7.58 2jxyA4 SER 370 HA -0.52 0.11 0.32 -0.75 4.49 3.65 2jxyA4 SER 370 HB2 -0.37 0.04 0.18 -0.04 3.95 3.77 2jxyA4 SER 370 HB3 -0.35 0.03 0.01 -0.04 3.93 3.58 2jxyA4 PHE 371 H 0.12 0.11 -1.10 -0.55 8.34 6.92 2jxyA4 PHE 371 HA 0.01 0.19 0.66 -0.75 4.62 4.72 2jxyA4 PHE 371 HB2 0.02 0.08 0.03 -0.04 3.15 3.23 2jxyA4 PHE 371 HB3 0.02 -0.06 0.03 -0.04 3.06 3.01 2jxyA4 PHE 371 HD2 0.01 -0.01 -0.02 -0.04 7.28 7.22 2jxyA4 PHE 371 HE2 -0.05 0.02 -0.07 -0.04 7.38 7.24 2jxyA4 PHE 371 HZ 0.03 0.00 -0.06 -0.04 7.32 7.25 2jxyA4 GLY 372 H 0.14 0.56 -0.44 -0.55 8.43 8.14 2jxyA4 GLY 372 HA2 0.12 0.04 0.28 -0.51 4.01 3.94 2jxyA4 GLY 372 HA3 0.13 0.02 0.51 -0.51 4.01 4.15 2jxyA4 PHE 373 H 0.19 0.08 0.05 -0.55 8.34 8.11 2jxyA4 PHE 373 HA 0.04 -0.10 0.42 -0.75 4.62 4.23 2jxyA4 PHE 373 HB2 0.31 -0.16 0.08 -0.04 3.15 3.33 2jxyA4 PHE 373 HB3 0.18 0.38 -0.00 -0.04 3.06 3.58 2jxyA4 PHE 373 HD2 0.08 0.04 0.03 -0.04 7.28 7.38 2jxyA4 PHE 373 HE2 -0.04 0.07 -0.04 -0.04 7.38 7.34 2jxyA4 PHE 373 HZ -0.07 0.07 -0.03 -0.04 7.32 7.25 2jxyA4 PRO 374 HA -0.17 0.23 0.43 -0.51 4.44 4.43 2jxyA4 PRO 374 HB2 -0.15 0.06 -0.01 -0.04 2.28 2.14 2jxyA4 PRO 374 HB3 -0.25 0.06 0.05 -0.04 2.02 1.84 2jxyA4 PRO 374 HG2 -0.36 -0.10 0.00 -0.04 2.03 1.53 2jxyA4 PRO 374 HG3 -0.95 0.08 0.00 -0.04 2.03 1.13 2jxyA4 PRO 374 HD2 -0.09 -0.06 0.18 -0.04 3.68 3.67 2jxyA4 PRO 374 HD3 -0.17 0.12 0.13 -0.04 3.65 3.68 2jxyA4 ASN 375 H -1.20 -0.07 -0.55 -0.55 8.53 6.17 2jxyA4 ASN 375 HA -1.54 0.01 0.22 -0.75 4.76 2.69 2jxyA4 ASN 375 HB2 -0.39 0.07 -0.43 -0.04 2.88 2.08 2jxyA4 ASN 375 HB3 -0.15 0.04 0.39 -0.04 2.79 3.03 2jxyA4 ASN 375 HD21 -0.11 0.05 -0.03 -0.04 7.03 6.90 2jxyA4 ASN 375 HD22 0.05 -0.03 0.00 -0.04 7.74 7.72 2jxyA4 PHE 376 H -0.08 -0.19 -0.01 -0.55 8.34 7.51 2jxyA4 PHE 376 HA -0.03 0.17 0.54 -0.75 4.62 4.55 2jxyA4 PHE 376 HB2 -0.10 0.05 -0.55 -0.04 3.15 2.51 2jxyA4 PHE 376 HB3 -0.07 -0.08 -0.15 -0.04 3.06 2.72 2jxyA4 PHE 376 HD2 -0.01 0.04 -0.09 -0.04 7.28 7.19 2jxyA4 PHE 376 HE2 0.02 -0.02 0.00 -0.04 7.38 7.34 2jxyA4 PHE 376 HZ 0.02 -0.02 0.00 -0.04 7.32 7.29 2jxyA4 VAL 377 H 0.05 -0.07 0.07 -0.55 8.24 7.74 2jxyA4 VAL 377 HA 0.10 0.07 0.30 -0.75 4.13 3.85 2jxyA4 VAL 377 HB 0.07 -0.03 0.01 -0.04 2.12 2.13 2jxyA4 VAL 377 HG13 -0.18 0.02 -0.01 -0.04 0.97 0.76 2jxyA4 VAL 377 HG23 0.18 -0.03 -0.11 -0.04 0.95 0.95 2jxyA4 LYS 378 H 0.10 -0.01 0.10 -0.55 8.42 8.05 2jxyA4 LYS 378 HA 0.10 0.02 0.34 -0.75 4.32 4.03 2jxyA4 LYS 378 HB2 0.06 -0.04 0.08 -0.04 1.87 1.92 2jxyA4 LYS 378 HB3 0.07 0.36 0.08 -0.04 1.79 2.25 2jxyA4 LYS 378 HG2 0.08 -0.15 0.02 -0.04 1.46 1.37 2jxyA4 LYS 378 HG3 0.06 0.00 -0.07 -0.04 1.46 1.41 2jxyA4 LYS 378 HD2 0.10 0.01 -0.20 -0.04 1.69 1.56 2jxyA4 LYS 378 HD3 0.09 -0.07 -0.04 -0.04 1.68 1.61 2jxyA4 LYS 378 HE2 0.01 -0.10 -0.03 -0.04 2.99 2.83 2jxyA4 LYS 378 HE3 -0.01 0.28 -0.02 -0.04 2.99 3.21 2jxyA4 LYS 379 H 0.10 0.16 0.18 -0.55 8.42 8.30 2jxyA4 LYS 379 HA 0.11 0.13 0.70 -0.75 4.32 4.51 2jxyA4 LYS 379 HB2 0.09 0.09 0.08 -0.04 1.87 2.09 2jxyA4 LYS 379 HB3 0.08 0.05 -0.16 -0.04 1.79 1.72 2jxyA4 LYS 379 HG2 0.09 -0.12 0.14 -0.04 1.46 1.53 2jxyA4 LYS 379 HG3 0.08 0.10 -0.08 -0.04 1.46 1.52 2jxyA4 LYS 379 HD2 0.06 0.06 -0.02 -0.04 1.69 1.76 2jxyA4 LYS 379 HD3 0.07 -0.02 -0.10 -0.04 1.68 1.59 2jxyA4 LYS 379 HE2 0.07 -0.02 -0.01 -0.04 2.99 2.99 2jxyA4 LYS 379 HE3 0.08 -0.02 0.02 -0.04 2.99 3.02 2jxyA4 ILE 380 H 0.07 0.16 0.11 -0.55 8.25 8.04 2jxyA4 ILE 380 HA 0.06 0.20 0.95 -0.75 4.18 4.63 2jxyA4 ILE 380 HB -0.32 -0.04 -0.05 -0.04 1.89 1.44 2jxyA4 ILE 380 HG12 0.03 0.02 -0.15 -0.04 1.49 1.35 2jxyA4 ILE 380 HG13 0.04 -0.14 -0.21 -0.04 1.21 0.87 2jxyA4 ILE 380 HG23 -0.29 0.01 -0.05 -0.04 0.93 0.56 2jxyA4 ILE 380 HD13 -0.22 -0.00 -0.11 -0.04 0.88 0.50 2jxyA4 ASP 381 H 0.12 0.45 0.29 -0.55 8.40 8.71 2jxyA4 ASP 381 HA 0.10 0.21 0.58 -0.75 4.63 4.77 2jxyA4 ASP 381 HB2 0.18 -0.09 0.10 -0.04 2.71 2.86 2jxyA4 ASP 381 HB3 0.08 -0.05 -0.32 -0.04 2.70 2.37 2jxyA4 ALA 382 H 0.15 0.23 0.21 -0.55 8.40 8.44 2jxyA4 ALA 382 HA 0.13 -0.03 0.50 -0.75 4.34 4.20 2jxyA4 ALA 382 HB3 0.14 0.04 0.03 -0.04 1.41 1.58 2jxyA4 ALA 383 H 0.27 0.37 0.14 -0.55 8.40 8.62 2jxyA4 ALA 383 HA 0.22 0.23 0.75 -0.75 4.34 4.78 2jxyA4 ALA 383 HB3 -0.21 -0.01 -0.08 -0.04 1.41 1.06 2jxyA4 VAL 384 H 0.38 0.29 0.25 -0.55 8.24 8.61 2jxyA4 VAL 384 HA 0.44 0.15 1.11 -0.75 4.13 5.08 2jxyA4 VAL 384 HB 0.25 0.01 0.12 -0.04 2.12 2.46 2jxyA4 VAL 384 HG13 0.27 0.03 -0.44 -0.04 0.97 0.79 2jxyA4 VAL 384 HG23 0.18 -0.02 -0.10 -0.04 0.95 0.96 2jxyA4 PHE 385 H 0.37 0.13 0.32 -0.55 8.34 8.61 2jxyA4 PHE 385 HA 0.39 0.15 0.91 -0.75 4.62 5.32 2jxyA4 PHE 385 HB2 0.11 0.14 0.19 -0.04 3.15 3.55 2jxyA4 PHE 385 HB3 -0.01 0.00 0.24 -0.04 3.06 3.26 2jxyA4 PHE 385 HD2 0.10 0.03 0.00 -0.04 7.28 7.38 2jxyA4 PHE 385 HE2 0.09 0.07 -0.12 -0.04 7.38 7.39 2jxyA4 PHE 385 HZ 0.12 0.05 -0.09 -0.04 7.32 7.35 2jxyA4 ASN 386 H -0.40 0.43 0.23 -0.55 8.53 8.23 2jxyA4 ASN 386 HA -0.33 0.24 0.98 -0.75 4.76 4.90 2jxyA4 ASN 386 HB2 0.19 0.15 -0.08 -0.04 2.88 3.10 2jxyA4 ASN 386 HB3 0.09 -0.26 0.12 -0.04 2.79 2.70 2jxyA4 ASN 386 HD21 -0.00 0.06 -0.41 -0.04 7.03 6.64 2jxyA4 ASN 386 HD22 0.02 -0.00 -0.09 -0.04 7.74 7.62 2jxyA4 PRO 387 HA -0.31 0.09 0.58 -0.51 4.44 4.30 2jxyA4 PRO 387 HB2 -0.06 0.09 0.05 -0.04 2.28 2.32 2jxyA4 PRO 387 HB3 0.04 0.07 0.12 -0.04 2.02 2.21 2jxyA4 PRO 387 HG2 -0.23 0.09 0.08 -0.04 2.03 1.93 2jxyA4 PRO 387 HG3 -0.20 0.10 0.08 -0.04 2.03 1.97 2jxyA4 PRO 387 HD2 -0.44 0.10 0.21 -0.04 3.68 3.51 2jxyA4 PRO 387 HD3 -0.83 0.17 -0.10 -0.04 3.65 2.85 2jxyA4 ARG 388 H -0.23 0.08 -0.18 -0.55 8.46 7.57 2jxyA4 ARG 388 HA -0.34 0.18 0.53 -0.75 4.34 3.96 2jxyA4 ARG 388 HB2 0.05 -0.05 0.05 -0.04 1.90 1.91 2jxyA4 ARG 388 HB3 -0.19 0.06 0.01 -0.04 1.80 1.63 2jxyA4 ARG 388 HG2 -0.15 -0.05 0.05 -0.04 1.67 1.48 2jxyA4 ARG 388 HG3 -0.08 0.02 0.04 -0.04 1.67 1.61 2jxyA4 ARG 388 HD2 -0.18 0.04 0.04 -0.04 3.22 3.08 2jxyA4 ARG 388 HD3 -0.11 0.03 -0.00 -0.04 3.22 3.10 2jxyA4 PHE 389 H 0.02 0.01 -0.22 -0.55 8.34 7.60 2jxyA4 PHE 389 HA -0.22 0.27 0.79 -0.75 4.62 4.71 2jxyA4 PHE 389 HB2 0.02 -0.07 -0.00 -0.04 3.15 3.05 2jxyA4 PHE 389 HB3 0.02 0.03 0.05 -0.04 3.06 3.12 2jxyA4 PHE 389 HD2 0.02 -0.05 -0.07 -0.04 7.28 7.14 2jxyA4 PHE 389 HE2 0.07 0.00 -0.05 -0.04 7.38 7.36 2jxyA4 PHE 389 HZ 0.10 0.02 -0.04 -0.04 7.32 7.35 2jxyA4 TYR 390 H -0.36 0.05 -0.51 -0.55 8.29 6.92 2jxyA4 TYR 390 HA 0.04 0.01 0.38 -0.75 4.56 4.25 2jxyA4 TYR 390 HB2 0.06 0.14 -0.10 -0.04 3.06 3.11 2jxyA4 TYR 390 HB3 0.08 -0.13 0.21 -0.04 2.98 3.09 2jxyA4 TYR 390 HD2 0.02 -0.04 -0.03 -0.04 7.15 7.06 2jxyA4 TYR 390 HE2 -0.01 -0.02 0.03 -0.04 6.85 6.81 2jxyA4 ARG 391 H 0.09 0.51 0.04 -0.55 8.46 8.55 2jxyA4 ARG 391 HA 0.19 -0.20 0.80 -0.75 4.34 4.38 2jxyA4 ARG 391 HB2 0.15 -0.07 -0.15 -0.04 1.90 1.79 2jxyA4 ARG 391 HB3 0.09 0.17 0.13 -0.04 1.80 2.14 2jxyA4 ARG 391 HG2 0.12 -0.10 0.32 -0.04 1.67 1.97 2jxyA4 ARG 391 HG3 0.14 0.27 -0.15 -0.04 1.67 1.90 2jxyA4 ARG 391 HD2 -0.07 -0.02 -0.12 -0.04 3.22 2.97 2jxyA4 ARG 391 HD3 -0.02 -0.06 -0.34 -0.04 3.22 2.75 2jxyA4 THR 392 H 0.20 0.58 0.16 -0.55 8.28 8.67 2jxyA4 THR 392 HA 0.38 0.16 1.01 -0.75 4.39 5.18 2jxyA4 THR 392 HB 0.17 -0.06 -0.09 -0.04 4.32 4.30 2jxyA4 THR 392 HG23 -0.16 0.03 -0.20 -0.04 1.22 0.85 2jxyA4 TYR 393 H 0.55 0.37 0.19 -0.55 8.29 8.85 2jxyA4 TYR 393 HA 0.22 0.12 0.69 -0.75 4.56 4.84 2jxyA4 TYR 393 HB2 0.24 -0.09 0.15 -0.04 3.06 3.32 2jxyA4 TYR 393 HB3 -0.02 0.04 -0.08 -0.04 2.98 2.88 2jxyA4 TYR 393 HD2 0.03 -0.05 -0.16 -0.04 7.15 6.92 2jxyA4 TYR 393 HE2 -0.00 -0.00 -0.14 -0.04 6.85 6.67 2jxyA4 PHE 394 H 0.27 0.84 0.31 -0.55 8.34 9.21 2jxyA4 PHE 394 HA 0.10 0.17 1.00 -0.75 4.62 5.14 2jxyA4 PHE 394 HB2 0.35 -0.07 -0.28 -0.04 3.15 3.11 2jxyA4 PHE 394 HB3 0.23 -0.05 -0.11 -0.04 3.06 3.10 2jxyA4 PHE 394 HD2 -0.07 -0.00 -0.26 -0.04 7.28 6.91 2jxyA4 PHE 394 HE2 -0.36 -0.03 -0.15 -0.04 7.38 6.80 2jxyA4 PHE 394 HZ -0.40 0.01 -0.13 -0.04 7.32 6.75 2jxyA4 PHE 395 H 0.34 0.43 0.19 -0.55 8.34 8.74 2jxyA4 PHE 395 HA 0.31 0.17 0.85 -0.75 4.62 5.19 2jxyA4 PHE 395 HB2 0.13 -0.05 0.26 -0.04 3.15 3.46 2jxyA4 PHE 395 HB3 0.15 0.04 0.05 -0.04 3.06 3.26 2jxyA4 PHE 395 HD2 0.18 0.11 -0.14 -0.04 7.28 7.39 2jxyA4 PHE 395 HE2 0.12 -0.03 -0.16 -0.04 7.38 7.27 2jxyA4 PHE 395 HZ 0.34 0.01 -0.15 -0.04 7.32 7.48 2jxyA4 VAL 396 H 0.33 0.45 0.29 -0.55 8.24 8.76 2jxyA4 VAL 396 HA 0.17 0.10 0.92 -0.75 4.13 4.57 2jxyA4 VAL 396 HB 0.08 -0.03 -0.00 -0.04 2.12 2.12 2jxyA4 VAL 396 HG13 0.13 0.01 -0.32 -0.04 0.97 0.75 2jxyA4 VAL 396 HG23 0.08 0.02 -0.06 -0.04 0.95 0.95 2jxyA4 ASP 397 H 0.14 0.16 0.19 -0.55 8.40 8.34 2jxyA4 ASP 397 HA 0.12 0.07 0.37 -0.75 4.63 4.44 2jxyA4 ASP 397 HB2 0.13 0.12 0.09 -0.04 2.71 3.02 2jxyA4 ASP 397 HB3 0.14 0.00 0.16 -0.04 2.70 2.96 2jxyA4 ASN 398 H 0.10 0.11 0.14 -0.55 8.53 8.34 2jxyA4 ASN 398 HA 0.09 0.32 0.73 -0.75 4.76 5.14 2jxyA4 ASN 398 HB2 0.04 -0.02 0.24 -0.04 2.88 3.10 2jxyA4 ASN 398 HB3 0.06 -0.04 0.12 -0.04 2.79 2.89 2jxyA4 ASN 398 HD21 0.02 -0.02 0.12 -0.04 7.03 7.11 2jxyA4 ASN 398 HD22 0.01 0.01 0.06 -0.04 7.74 7.78 2jxyA4 GLN 399 H 0.18 0.60 -0.47 -0.55 8.47 8.24 2jxyA4 GLN 399 HA 0.09 0.32 0.80 -0.75 4.36 4.81 2jxyA4 GLN 399 HB2 0.25 -0.00 -0.07 -0.04 2.15 2.29 2jxyA4 GLN 399 HB3 0.19 -0.09 -0.01 -0.04 2.02 2.07 2jxyA4 GLN 399 HG2 -0.03 -0.12 -0.01 -0.04 2.40 2.21 2jxyA4 GLN 399 HG3 0.02 0.32 0.14 -0.04 2.39 2.82 2jxyA4 GLN 399 HE21 -0.05 0.09 -0.00 -0.04 6.97 6.97 2jxyA4 GLN 399 HE22 -0.08 -0.05 -0.03 -0.04 7.69 7.49 2jxyA4 TYR 400 H 0.08 0.25 -0.27 -0.55 8.29 7.79 2jxyA4 TYR 400 HA 0.00 0.17 0.94 -0.75 4.56 4.92 2jxyA4 TYR 400 HB2 -0.01 -0.04 -0.35 -0.04 3.06 2.62 2jxyA4 TYR 400 HB3 -0.08 -0.15 -0.20 -0.04 2.98 2.50 2jxyA4 TYR 400 HD2 -0.23 0.03 -0.11 -0.04 7.15 6.78 2jxyA4 TYR 400 HE2 -0.51 -0.03 -0.08 -0.04 6.85 6.19 2jxyA4 TRP 401 H 0.39 0.28 0.19 -0.55 7.97 8.28 2jxyA4 TRP 401 HA -0.13 0.19 0.70 -0.75 4.62 4.62 2jxyA4 TRP 401 HB2 0.14 0.12 0.13 -0.04 3.23 3.58 2jxyA4 TRP 401 HB3 0.08 -0.08 0.02 -0.04 3.23 3.21 2jxyA4 TRP 401 HD1 0.03 0.02 -0.12 -0.04 7.22 7.11 2jxyA4 TRP 401 HE1 -0.07 0.02 -0.13 -0.04 10.20 9.97 2jxyA4 TRP 401 HE3 -0.42 -0.01 -0.02 -0.04 7.59 7.09 2jxyA4 TRP 401 HZ2 -0.09 0.06 -0.04 -0.04 7.44 7.33 2jxyA4 TRP 401 HZ3 -0.30 0.28 -0.01 -0.04 7.13 7.06 2jxyA4 TRP 401 HH2 -0.10 -0.01 0.06 -0.04 7.19 7.09 2jxyA4 ARG 402 H -0.24 0.26 0.20 -0.55 8.46 8.13 2jxyA4 ARG 402 HA 0.14 -0.01 0.86 -0.75 4.34 4.58 2jxyA4 ARG 402 HB2 -0.69 0.04 -0.21 -0.04 1.90 1.00 2jxyA4 ARG 402 HB3 -0.81 0.01 0.04 -0.04 1.80 1.01 2jxyA4 ARG 402 HG2 -0.16 0.23 -0.16 -0.04 1.67 1.53 2jxyA4 ARG 402 HG3 -0.31 -0.11 -0.24 -0.04 1.67 0.97 2jxyA4 ARG 402 HD2 -0.23 -0.05 -0.16 -0.04 3.22 2.74 2jxyA4 ARG 402 HD3 -0.54 -0.02 -0.12 -0.04 3.22 2.50 2jxyA4 TYR 403 H 0.41 0.48 0.25 -0.55 8.29 8.87 2jxyA4 TYR 403 HA -0.16 0.11 0.93 -0.75 4.56 4.68 2jxyA4 TYR 403 HB2 -0.05 0.02 -0.01 -0.04 3.06 2.98 2jxyA4 TYR 403 HB3 -0.20 0.02 0.00 -0.04 2.98 2.76 2jxyA4 TYR 403 HD2 -0.32 -0.03 -0.12 -0.04 7.15 6.65 2jxyA4 TYR 403 HE2 -0.33 0.06 -0.11 -0.04 6.85 6.43 2jxyA4 ASP 404 H 0.04 0.22 0.00 -0.55 8.40 8.11 2jxyA4 ASP 404 HA 0.08 0.21 1.15 -0.75 4.63 5.32 2jxyA4 ASP 404 HB2 -0.02 0.21 0.04 -0.04 2.71 2.90 2jxyA4 ASP 404 HB3 0.03 -0.29 0.05 -0.04 2.70 2.45 2jxyA4 GLU 405 H 0.15 0.26 0.15 -0.55 8.60 8.61 2jxyA4 GLU 405 HA 0.05 0.18 0.60 -0.75 4.29 4.37 2jxyA4 GLU 405 HB2 0.22 -0.07 -0.10 -0.04 2.09 2.10 2jxyA4 GLU 405 HB3 0.22 0.04 -0.08 -0.04 1.99 2.13 2jxyA4 GLU 405 HG2 0.01 0.03 -0.06 -0.04 2.34 2.28 2jxyA4 GLU 405 HG3 0.05 -0.04 -0.12 -0.04 2.34 2.18 2jxyA4 ARG 406 H 0.14 0.20 0.09 -0.55 8.46 8.34 2jxyA4 ARG 406 HA 0.05 0.10 0.35 -0.75 4.34 4.08 2jxyA4 ARG 406 HB2 0.02 -0.00 0.14 -0.04 1.90 2.01 2jxyA4 ARG 406 HB3 0.07 -0.01 0.21 -0.04 1.80 2.03 2jxyA4 ARG 406 HG2 -0.07 0.01 -0.02 -0.04 1.67 1.54 2jxyA4 ARG 406 HG3 -0.00 0.06 -0.37 -0.04 1.67 1.31 2jxyA4 ARG 406 HD2 -0.05 0.01 -0.05 -0.04 3.22 3.09 2jxyA4 ARG 406 HD3 -0.01 0.02 0.03 -0.04 3.22 3.22 2jxyA4 ARG 407 H 0.05 0.05 -0.06 -0.55 8.46 7.96 2jxyA4 ARG 407 HA 0.02 0.10 0.33 -0.75 4.34 4.04 2jxyA4 ARG 407 HB2 0.03 -0.09 0.07 -0.04 1.90 1.86 2jxyA4 ARG 407 HB3 0.02 0.06 -0.13 -0.04 1.80 1.70 2jxyA4 ARG 407 HG2 0.02 -0.03 0.01 -0.04 1.67 1.63 2jxyA4 ARG 407 HG3 0.02 0.02 0.01 -0.04 1.67 1.68 2jxyA4 ARG 407 HD2 0.01 0.04 -0.01 -0.04 3.22 3.22 2jxyA4 ARG 407 HD3 0.01 0.01 0.00 -0.04 3.22 3.21 2jxyA4 GLN 408 H 0.04 -0.12 -0.72 -0.55 8.47 7.13 2jxyA4 GLN 408 HA 0.04 0.20 0.28 -0.75 4.36 4.13 2jxyA4 GLN 408 HB2 0.06 0.15 -0.53 -0.04 2.15 1.79 2jxyA4 GLN 408 HB3 0.08 -0.02 0.32 -0.04 2.02 2.36 2jxyA4 GLN 408 HG2 0.11 -0.09 0.06 -0.04 2.40 2.45 2jxyA4 GLN 408 HG3 0.06 0.12 0.04 -0.04 2.39 2.57 2jxyA4 GLN 408 HE21 0.07 0.11 -0.00 -0.04 6.97 7.11 2jxyA4 GLN 408 HE22 0.08 -0.07 -0.00 -0.04 7.69 7.66 2jxyA4 MET 409 H 0.02 0.01 -0.09 -0.55 8.47 7.86 2jxyA4 MET 409 HA 0.04 0.19 0.77 -0.75 4.52 4.77 2jxyA4 MET 409 HB2 0.02 0.12 -0.35 -0.04 2.15 1.90 2jxyA4 MET 409 HB3 -0.01 -0.09 -0.02 -0.04 2.03 1.87 2jxyA4 MET 409 HG2 -0.00 -0.05 -0.08 -0.04 2.63 2.46 2jxyA4 MET 409 HG3 -0.01 0.13 -0.23 -0.04 2.56 2.41 2jxyA4 MET 409 HE3 0.02 0.00 -0.01 -0.04 2.10 2.07 2jxyA4 MET 410 H 0.01 0.24 0.08 -0.55 8.47 8.25 2jxyA4 MET 410 HA -0.36 -0.16 0.49 -0.75 4.52 3.74 2jxyA4 MET 410 HB2 -0.66 0.02 -0.01 -0.04 2.15 1.46 2jxyA4 MET 410 HB3 -0.17 0.00 0.12 -0.04 2.03 1.94 2jxyA4 MET 410 HG2 0.06 0.27 0.17 -0.04 2.63 3.08 2jxyA4 MET 410 HG3 -0.01 -0.08 0.14 -0.04 2.56 2.56 2jxyA4 MET 410 HE3 0.04 -0.00 -0.02 -0.04 2.10 2.07 2jxyA4 ASP 411 H -0.39 0.12 0.29 -0.55 8.40 7.86 2jxyA4 ASP 411 HA -0.17 0.10 0.35 -0.75 4.63 4.16 2jxyA4 ASP 411 HB2 -0.60 0.08 0.22 -0.04 2.71 2.37 2jxyA4 ASP 411 HB3 -0.36 0.04 -0.19 -0.04 2.70 2.15 2jxyA4 PRO 412 HA 0.02 0.02 0.54 -0.51 4.44 4.51 2jxyA4 PRO 412 HB2 -0.02 0.01 0.06 -0.04 2.28 2.29 2jxyA4 PRO 412 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 2jxyA4 PRO 412 HG2 -0.04 0.02 0.13 -0.04 2.03 2.10 2jxyA4 PRO 412 HG3 -0.03 0.03 0.08 -0.04 2.03 2.07 2jxyA4 PRO 412 HD2 -0.07 0.07 0.17 -0.04 3.68 3.80 2jxyA4 PRO 412 HD3 -0.07 0.15 0.18 -0.04 3.65 3.87 2jxyA4 GLY 413 H 0.13 0.11 0.14 -0.55 8.43 8.27 2jxyA4 GLY 413 HA2 -0.08 -0.08 0.37 -0.51 4.01 3.72 2jxyA4 GLY 413 HA3 -0.09 0.05 0.33 -0.51 4.01 3.79 2jxyA4 TYR 414 H -1.67 0.05 -0.07 -0.55 8.29 6.04 2jxyA4 TYR 414 HA -0.60 0.27 0.76 -0.75 4.56 4.23 2jxyA4 TYR 414 HB2 -0.96 0.04 -0.26 -0.04 3.06 1.84 2jxyA4 TYR 414 HB3 -1.39 -0.12 0.23 -0.04 2.98 1.66 2jxyA4 TYR 414 HD2 -0.61 0.14 0.02 -0.04 7.15 6.66 2jxyA4 TYR 414 HE2 -0.50 -0.01 -0.01 -0.04 6.85 6.30 2jxyA4 PRO 415 HA -0.33 0.05 0.51 -0.51 4.44 4.16 2jxyA4 PRO 415 HB2 -0.16 0.06 0.21 -0.04 2.28 2.35 2jxyA4 PRO 415 HB3 -0.11 -0.00 0.08 -0.04 2.02 1.95 2jxyA4 PRO 415 HG2 -0.21 0.05 0.03 -0.04 2.03 1.87 2jxyA4 PRO 415 HG3 -0.16 0.02 0.01 -0.04 2.03 1.86 2jxyA4 PRO 415 HD2 -0.41 0.21 -0.13 -0.04 3.68 3.31 2jxyA4 PRO 415 HD3 -0.39 -0.04 -0.41 -0.04 3.65 2.77 2jxyA4 LYS 416 H -0.45 0.57 0.02 -0.55 8.42 8.01 2jxyA4 LYS 416 HA -0.25 0.15 0.53 -0.75 4.32 3.99 2jxyA4 LYS 416 HB2 -0.31 0.33 0.19 -0.04 1.87 2.04 2jxyA4 LYS 416 HB3 -0.00 -0.13 0.20 -0.04 1.79 1.81 2jxyA4 LYS 416 HG2 -0.94 -0.08 -0.22 -0.04 1.46 0.18 2jxyA4 LYS 416 HG3 -0.87 0.05 0.02 -0.04 1.46 0.62 2jxyA4 LYS 416 HD2 -0.26 -0.01 0.02 -0.04 1.69 1.40 2jxyA4 LYS 416 HD3 -0.32 -0.00 0.00 -0.04 1.68 1.32 2jxyA4 LYS 416 HE2 -0.46 0.01 -0.06 -0.04 2.99 2.44 2jxyA4 LYS 416 HE3 -1.17 0.02 -0.05 -0.04 2.99 1.75 2jxyA4 LEU 417 H 0.00 0.25 0.19 -0.55 8.37 8.27 2jxyA4 LEU 417 HA 0.04 0.23 0.81 -0.75 4.35 4.67 2jxyA4 LEU 417 HB2 -0.05 0.05 -0.06 -0.04 1.64 1.54 2jxyA4 LEU 417 HB3 -0.03 -0.19 -0.09 -0.04 1.64 1.29 2jxyA4 LEU 417 HG -0.03 -0.01 -0.02 -0.04 1.64 1.54 2jxyA4 LEU 417 HD13 0.00 -0.05 0.06 -0.04 0.93 0.91 2jxyA4 LEU 417 HD23 -0.02 0.07 0.06 -0.04 0.89 0.97 2jxyA4 ILE 418 H 0.06 0.29 -0.02 -0.55 8.25 8.03 2jxyA4 ILE 418 HA -0.02 0.08 0.42 -0.75 4.18 3.90 2jxyA4 ILE 418 HB 0.04 0.06 0.09 -0.04 1.89 2.04 2jxyA4 ILE 418 HG12 0.51 -0.03 -0.13 -0.04 1.49 1.81 2jxyA4 ILE 418 HG13 0.24 -0.08 -0.20 -0.04 1.21 1.12 2jxyA4 ILE 418 HG23 -0.11 0.01 -0.21 -0.04 0.93 0.57 2jxyA4 ILE 418 HD13 0.22 0.08 -0.17 -0.04 0.88 0.98 2jxyA4 THR 419 H -0.04 0.23 -0.05 -0.55 8.28 7.87 2jxyA4 THR 419 HA -0.09 0.12 0.24 -0.75 4.39 3.90 2jxyA4 THR 419 HB -0.05 -0.09 -0.50 -0.04 4.32 3.64 2jxyA4 THR 419 HG23 -0.04 -0.02 -0.21 -0.04 1.22 0.91 2jxyA4 LYS 420 H -0.06 -0.14 -1.19 -0.55 8.42 6.47 2jxyA4 LYS 420 HA -0.07 0.06 0.34 -0.75 4.32 3.90 2jxyA4 LYS 420 HB2 -0.07 0.00 0.01 -0.04 1.87 1.77 2jxyA4 LYS 420 HB3 -0.08 0.04 -0.04 -0.04 1.79 1.67 2jxyA4 LYS 420 HG2 -0.05 0.04 -0.09 -0.04 1.46 1.32 2jxyA4 LYS 420 HG3 -0.05 -0.11 -0.14 -0.04 1.46 1.12 2jxyA4 LYS 420 HD2 -0.05 0.01 -0.05 -0.04 1.69 1.56 2jxyA4 LYS 420 HD3 -0.07 -0.00 -0.02 -0.04 1.68 1.55 2jxyA4 LYS 420 HE2 -0.06 0.01 -0.04 -0.04 2.99 2.87 2jxyA4 LYS 420 HE3 -0.05 -0.01 -0.04 -0.04 2.99 2.86 2jxyA4 ASN 421 H -0.17 0.44 0.11 -0.55 8.53 8.37 2jxyA4 ASN 421 HA -0.30 -0.02 0.34 -0.75 4.76 4.02 2jxyA4 ASN 421 HB2 -0.32 -0.01 0.18 -0.04 2.88 2.68 2jxyA4 ASN 421 HB3 -0.75 -0.03 0.13 -0.04 2.79 2.11 2jxyA4 ASN 421 HD21 -0.17 -0.00 0.03 -0.04 7.03 6.85 2jxyA4 ASN 421 HD22 -0.26 -0.04 -0.02 -0.04 7.74 7.38 2jxyA4 PHE 422 H -0.25 0.70 -0.27 -0.55 8.34 7.96 2jxyA4 PHE 422 HA -0.57 0.16 0.86 -0.75 4.62 4.32 2jxyA4 PHE 422 HB2 -0.49 -0.07 -0.07 -0.04 3.15 2.47 2jxyA4 PHE 422 HB3 -0.63 0.01 -0.15 -0.04 3.06 2.26 2jxyA4 PHE 422 HD2 -0.71 0.02 -0.12 -0.04 7.28 6.42 2jxyA4 PHE 422 HE2 -0.24 -0.03 -0.14 -0.04 7.38 6.93 2jxyA4 PHE 422 HZ -0.44 -0.03 -0.13 -0.04 7.32 6.67 2jxyA4 GLN 423 H 0.06 0.19 -0.01 -0.55 8.47 8.16 2jxyA4 GLN 423 HA -0.03 0.23 0.55 -0.75 4.36 4.35 2jxyA4 GLN 423 HB2 0.14 0.01 0.10 -0.04 2.15 2.37 2jxyA4 GLN 423 HB3 0.04 -0.11 0.08 -0.04 2.02 1.99 2jxyA4 GLN 423 HG2 -0.02 0.22 0.12 -0.04 2.40 2.68 2jxyA4 GLN 423 HG3 0.03 0.12 0.08 -0.04 2.39 2.58 2jxyA4 GLN 423 HE21 0.03 0.08 0.06 -0.04 6.97 7.10 2jxyA4 GLN 423 HE22 0.01 -0.06 0.03 -0.04 7.69 7.63 2jxyA4 GLY 424 H -0.06 0.08 0.16 -0.55 8.43 8.07 2jxyA4 GLY 424 HA2 -0.18 0.00 0.28 -0.51 4.01 3.60 2jxyA4 GLY 424 HA3 -0.11 0.08 0.46 -0.51 4.01 3.94 2jxyA4 ILE 425 H -0.19 -0.06 -0.04 -0.55 8.25 7.40 2jxyA4 ILE 425 HA -0.43 0.17 0.77 -0.75 4.18 3.94 2jxyA4 ILE 425 HB -0.25 0.02 -0.04 -0.04 1.89 1.57 2jxyA4 ILE 425 HG12 -0.13 -0.00 -1.23 -0.04 1.49 0.08 2jxyA4 ILE 425 HG13 -0.23 -0.05 -0.35 -0.04 1.21 0.54 2jxyA4 ILE 425 HG23 -0.38 -0.02 -0.16 -0.04 0.93 0.33 2jxyA4 ILE 425 HD13 0.13 0.02 -0.17 -0.04 0.88 0.82 2jxyA4 GLY 426 H -0.14 0.13 0.12 -0.55 8.43 7.99 2jxyA4 GLY 426 HA2 -0.07 0.04 0.35 -0.51 4.01 3.81 2jxyA4 GLY 426 HA3 -0.08 0.31 0.79 -0.51 4.01 4.52 2jxyA4 PRO 427 HA -0.00 -0.13 0.58 -0.51 4.44 4.37 2jxyA4 PRO 427 HB2 0.01 0.07 0.05 -0.04 2.28 2.38 2jxyA4 PRO 427 HB3 -0.00 0.02 0.12 -0.04 2.02 2.12 2jxyA4 PRO 427 HG2 -0.00 0.09 0.07 -0.04 2.03 2.15 2jxyA4 PRO 427 HG3 -0.01 0.06 0.09 -0.04 2.03 2.13 2jxyA4 PRO 427 HD2 -0.03 0.19 0.25 -0.04 3.68 4.05 2jxyA4 PRO 427 HD3 -0.03 0.11 0.22 -0.04 3.65 3.90 2jxyA4 LYS 428 H -0.01 0.18 -0.18 -0.55 8.42 7.86 2jxyA4 LYS 428 HA 0.06 0.23 0.87 -0.75 4.32 4.72 2jxyA4 LYS 428 HB2 0.01 -0.03 -0.00 -0.04 1.87 1.81 2jxyA4 LYS 428 HB3 0.03 0.11 -0.04 -0.04 1.79 1.85 2jxyA4 LYS 428 HG2 0.04 -0.05 -0.53 -0.04 1.46 0.88 2jxyA4 LYS 428 HG3 0.04 -0.01 -0.12 -0.04 1.46 1.33 2jxyA4 LYS 428 HD2 0.10 0.21 -0.08 -0.04 1.69 1.88 2jxyA4 LYS 428 HD3 0.08 -0.17 -0.60 -0.04 1.68 0.95 2jxyA4 LYS 428 HE2 0.06 0.02 -0.05 -0.04 2.99 2.98 2jxyA4 LYS 428 HE3 0.09 0.06 -0.01 -0.04 2.99 3.09 2jxyA4 ILE 429 H 0.06 0.18 0.10 -0.55 8.25 8.04 2jxyA4 ILE 429 HA -0.06 0.23 0.89 -0.75 4.18 4.49 2jxyA4 ILE 429 HB -0.24 -0.01 -0.15 -0.04 1.89 1.45 2jxyA4 ILE 429 HG12 -0.36 -0.04 -0.12 -0.04 1.49 0.93 2jxyA4 ILE 429 HG13 -0.01 -0.06 -0.00 -0.04 1.21 1.09 2jxyA4 ILE 429 HG23 -0.20 -0.01 -0.15 -0.04 0.93 0.53 2jxyA4 ILE 429 HD13 0.01 0.04 0.04 -0.04 0.88 0.93 2jxyA4 ASP 430 H 0.06 0.29 0.35 -0.55 8.40 8.55 2jxyA4 ASP 430 HA 0.10 0.20 1.05 -0.75 4.63 5.22 2jxyA4 ASP 430 HB2 -0.07 0.11 0.24 -0.04 2.71 2.95 2jxyA4 ASP 430 HB3 0.42 0.08 -0.03 -0.04 2.70 3.14 2jxyA4 ALA 431 H 0.29 0.18 0.32 -0.55 8.40 8.64 2jxyA4 ALA 431 HA 0.19 0.18 0.57 -0.75 4.34 4.54 2jxyA4 ALA 431 HB3 0.28 -0.01 -0.20 -0.04 1.41 1.44 2jxyA4 VAL 432 H 0.23 0.29 0.25 -0.55 8.24 8.46 2jxyA4 VAL 432 HA 0.28 0.28 0.70 -0.75 4.13 4.63 2jxyA4 VAL 432 HB 0.16 0.08 -0.16 -0.04 2.12 2.16 2jxyA4 VAL 432 HG13 0.10 -0.02 -0.21 -0.04 0.97 0.81 2jxyA4 VAL 432 HG23 -0.42 0.01 -0.15 -0.04 0.95 0.36 2jxyA4 PHE 433 H 0.30 0.36 0.27 -0.55 8.34 8.71 2jxyA4 PHE 433 HA 0.17 0.14 0.78 -0.75 4.62 4.95 2jxyA4 PHE 433 HB2 0.11 -0.07 0.05 -0.04 3.15 3.20 2jxyA4 PHE 433 HB3 0.12 0.31 -0.31 -0.04 3.06 3.14 2jxyA4 PHE 433 HD2 0.05 -0.02 -0.16 -0.04 7.28 7.11 2jxyA4 PHE 433 HE2 -0.03 0.05 -0.12 -0.04 7.38 7.24 2jxyA4 PHE 433 HZ -0.14 0.03 -0.10 -0.04 7.32 7.06 2jxyA4 TYR 434 H 0.29 0.17 0.24 -0.55 8.29 8.44 2jxyA4 TYR 434 HA -0.19 0.14 1.00 -0.75 4.56 4.76 2jxyA4 TYR 434 HB2 0.02 0.04 0.16 -0.04 3.06 3.24 2jxyA4 TYR 434 HB3 0.09 -0.09 0.37 -0.04 2.98 3.30 2jxyA4 TYR 434 HD2 -0.01 -0.06 0.10 -0.04 7.15 7.14 2jxyA4 TYR 434 HE2 0.01 0.02 -0.11 -0.04 6.85 6.72 2jxyA4 SER 435 H -0.50 0.12 0.15 -0.55 8.46 7.69 2jxyA4 SER 435 HA -0.22 0.24 0.96 -0.75 4.49 4.72 2jxyA4 SER 435 HB2 0.03 0.06 0.01 -0.04 3.95 4.01 2jxyA4 SER 435 HB3 0.17 -0.05 -0.12 -0.04 3.93 3.89 2jxyA4 LYS 436 H -0.34 -0.08 0.10 -0.55 8.42 7.55 2jxyA4 LYS 436 HA -0.10 0.20 0.56 -0.75 4.32 4.24 2jxyA4 LYS 436 HB2 -0.09 0.04 0.11 -0.04 1.87 1.89 2jxyA4 LYS 436 HB3 0.08 -0.22 0.16 -0.04 1.79 1.77 2jxyA4 LYS 436 HG2 0.15 -0.01 -0.07 -0.04 1.46 1.49 2jxyA4 LYS 436 HG3 -0.06 0.02 -0.03 -0.04 1.46 1.35 2jxyA4 LYS 436 HD2 -0.08 -0.04 0.02 -0.04 1.69 1.56 2jxyA4 LYS 436 HD3 0.00 0.09 0.02 -0.04 1.68 1.75 2jxyA4 LYS 436 HE2 0.10 0.04 -0.06 -0.04 2.99 3.03 2jxyA4 LYS 436 HE3 0.24 -0.01 -0.05 -0.04 2.99 3.12 2jxyA4 ASN 437 H 0.06 0.05 0.14 -0.55 8.53 8.23 2jxyA4 ASN 437 HA 0.03 0.25 0.72 -0.75 4.76 5.00 2jxyA4 ASN 437 HB2 0.04 0.03 0.08 -0.04 2.88 2.99 2jxyA4 ASN 437 HB3 0.08 -0.06 0.10 -0.04 2.79 2.87 2jxyA4 ASN 437 HD21 0.04 0.01 0.02 -0.04 7.03 7.05 2jxyA4 ASN 437 HD22 0.04 0.02 0.03 -0.04 7.74 7.78 2jxyA4 LYS 438 H 0.11 -0.01 -0.01 -0.55 8.42 7.96 2jxyA4 LYS 438 HA -0.07 0.17 0.53 -0.75 4.32 4.19 2jxyA4 LYS 438 HB2 -0.07 0.17 -0.03 -0.04 1.87 1.90 2jxyA4 LYS 438 HB3 -0.15 -0.04 0.04 -0.04 1.79 1.60 2jxyA4 LYS 438 HG2 -0.23 -0.08 0.15 -0.04 1.46 1.25 2jxyA4 LYS 438 HG3 -0.26 -0.00 0.06 -0.04 1.46 1.22 2jxyA4 LYS 438 HD2 -0.12 0.04 0.04 -0.04 1.69 1.60 2jxyA4 LYS 438 HD3 -0.15 -0.03 0.03 -0.04 1.68 1.50 2jxyA4 LYS 438 HE2 -0.12 0.04 0.07 -0.04 2.99 2.95 2jxyA4 LYS 438 HE3 -0.09 0.03 0.05 -0.04 2.99 2.93 2jxyA4 TYR 439 H -0.12 0.24 0.04 -0.55 8.29 7.91 2jxyA4 TYR 439 HA -0.33 0.33 0.88 -0.75 4.56 4.69 2jxyA4 TYR 439 HB2 -0.28 -0.19 0.02 -0.04 3.06 2.57 2jxyA4 TYR 439 HB3 -0.47 0.06 -0.01 -0.04 2.98 2.52 2jxyA4 TYR 439 HD2 -0.13 -0.10 -0.13 -0.04 7.15 6.74 2jxyA4 TYR 439 HE2 -0.04 -0.00 -0.05 -0.04 6.85 6.72 2jxyA4 TYR 440 H -0.03 0.53 0.31 -0.55 8.29 8.54 2jxyA4 TYR 440 HA -0.30 0.16 1.01 -0.75 4.56 4.68 2jxyA4 TYR 440 HB2 -0.11 -0.05 0.14 -0.04 3.06 3.00 2jxyA4 TYR 440 HB3 -0.77 0.05 -0.06 -0.04 2.98 2.15 2jxyA4 TYR 440 HD2 -0.03 -0.00 -0.16 -0.04 7.15 6.92 2jxyA4 TYR 440 HE2 0.04 0.02 -0.14 -0.04 6.85 6.73 2jxyA4 TYR 441 H -0.19 0.23 0.18 -0.55 8.29 7.96 2jxyA4 TYR 441 HA 0.05 0.51 1.06 -0.75 4.56 5.42 2jxyA4 TYR 441 HB2 -0.34 0.00 0.24 -0.04 3.06 2.92 2jxyA4 TYR 441 HB3 0.12 0.02 0.03 -0.04 2.98 3.10 2jxyA4 TYR 441 HD2 -0.13 0.05 -0.17 -0.04 7.15 6.85 2jxyA4 TYR 441 HE2 -0.06 -0.01 -0.10 -0.04 6.85 6.64 2jxyA4 PHE 442 H 0.34 0.56 0.27 -0.55 8.34 8.96 2jxyA4 PHE 442 HA 0.18 0.23 1.01 -0.75 4.62 5.29 2jxyA4 PHE 442 HB2 0.14 0.06 0.09 -0.04 3.15 3.39 2jxyA4 PHE 442 HB3 0.06 0.02 0.02 -0.04 3.06 3.12 2jxyA4 PHE 442 HD2 -0.18 0.08 -0.08 -0.04 7.28 7.06 2jxyA4 PHE 442 HE2 -1.10 -0.01 -0.16 -0.04 7.38 6.07 2jxyA4 PHE 442 HZ -0.58 -0.01 -0.15 -0.04 7.32 6.53 2jxyA4 PHE 443 H 0.44 0.30 0.36 -0.55 8.34 8.89 2jxyA4 PHE 443 HA 0.28 0.41 0.84 -0.75 4.62 5.40 2jxyA4 PHE 443 HB2 0.21 0.07 -0.10 -0.04 3.15 3.30 2jxyA4 PHE 443 HB3 0.25 0.04 -0.11 -0.04 3.06 3.19 2jxyA4 PHE 443 HD2 0.13 -0.07 -0.12 -0.04 7.28 7.18 2jxyA4 PHE 443 HE2 0.04 0.36 -0.31 -0.04 7.38 7.42 2jxyA4 PHE 443 HZ -0.04 0.08 0.14 -0.04 7.32 7.46 2jxyA4 GLN 444 H -0.47 0.10 0.09 -0.55 8.47 7.65 2jxyA4 GLN 444 HA -0.72 0.10 0.55 -0.75 4.36 3.54 2jxyA4 GLN 444 HB2 -0.13 0.05 0.08 -0.04 2.15 2.11 2jxyA4 GLN 444 HB3 -0.11 0.06 0.04 -0.04 2.02 1.97 2jxyA4 GLN 444 HG2 -0.10 -0.03 0.15 -0.04 2.40 2.39 2jxyA4 GLN 444 HG3 -0.16 0.00 -0.04 -0.04 2.39 2.14 2jxyA4 GLN 444 HE21 -0.04 -0.06 0.08 -0.04 6.97 6.91 2jxyA4 GLN 444 HE22 -0.02 -0.25 0.06 -0.04 7.69 7.44 2jxyA4 GLY 445 H -1.89 0.15 -0.00 -0.55 8.43 6.14 2jxyA4 GLY 445 HA2 -0.14 0.09 0.35 -0.51 4.01 3.80 2jxyA4 GLY 445 HA3 -0.14 0.21 0.82 -0.51 4.01 4.39 2jxyA4 SER 446 H 0.01 0.14 -0.06 -0.55 8.46 8.00 2jxyA4 SER 446 HA 0.32 0.09 0.47 -0.75 4.49 4.61 2jxyA4 SER 446 HB2 0.04 0.19 -0.35 -0.04 3.95 3.78 2jxyA4 SER 446 HB3 0.03 0.04 0.07 -0.04 3.93 4.02 2jxyA4 ASN 447 H 0.35 0.11 0.10 -0.55 8.53 8.55 2jxyA4 ASN 447 HA -0.03 0.23 0.77 -0.75 4.76 4.97 2jxyA4 ASN 447 HB2 0.12 -0.00 0.03 -0.04 2.88 2.98 2jxyA4 ASN 447 HB3 -0.37 0.11 -0.00 -0.04 2.79 2.49 2jxyA4 ASN 447 HD21 0.04 -0.01 -0.14 -0.04 7.03 6.88 2jxyA4 ASN 447 HD22 -0.02 0.07 -0.07 -0.04 7.74 7.68 2jxyA4 GLN 448 H -0.05 0.83 0.13 -0.55 8.47 8.84 2jxyA4 GLN 448 HA 0.31 0.45 1.07 -0.75 4.36 5.43 2jxyA4 GLN 448 HB2 0.05 -0.03 -0.15 -0.04 2.15 1.98 2jxyA4 GLN 448 HB3 0.15 -0.02 -0.10 -0.04 2.02 2.01 2jxyA4 GLN 448 HG2 0.28 0.05 -0.29 -0.04 2.40 2.40 2jxyA4 GLN 448 HG3 0.11 -0.09 -0.33 -0.04 2.39 2.04 2jxyA4 GLN 448 HE21 0.14 -0.05 -0.17 -0.04 6.97 6.85 2jxyA4 GLN 448 HE22 0.28 -0.01 -0.15 -0.04 7.69 7.77 2jxyA4 PHE 449 H 0.51 0.48 0.21 -0.55 8.34 8.98 2jxyA4 PHE 449 HA 0.19 0.22 0.82 -0.75 4.62 5.10 2jxyA4 PHE 449 HB2 0.27 -0.08 0.18 -0.04 3.15 3.48 2jxyA4 PHE 449 HB3 0.24 0.01 0.03 -0.04 3.06 3.30 2jxyA4 PHE 449 HD2 0.15 -0.01 0.01 -0.04 7.28 7.39 2jxyA4 PHE 449 HE2 0.07 -0.05 -0.04 -0.04 7.38 7.32 2jxyA4 PHE 449 HZ 0.06 -0.04 -0.07 -0.04 7.32 7.22 2jxyA4 GLU 450 H 0.24 0.58 0.45 -0.55 8.60 9.33 2jxyA4 GLU 450 HA -0.07 0.40 1.16 -0.75 4.29 5.03 2jxyA4 GLU 450 HB2 0.09 0.06 0.09 -0.04 2.09 2.29 2jxyA4 GLU 450 HB3 -0.01 -0.29 0.31 -0.04 1.99 1.95 2jxyA4 GLU 450 HG2 -0.28 0.07 -0.02 -0.04 2.34 2.07 2jxyA4 GLU 450 HG3 -1.70 -0.01 -0.07 -0.04 2.34 0.52 2jxyA4 TYR 451 H 0.23 0.62 0.40 -0.55 8.29 8.99 2jxyA4 TYR 451 HA 0.18 0.28 0.84 -0.75 4.56 5.11 2jxyA4 TYR 451 HB2 0.25 0.08 0.03 -0.04 3.06 3.38 2jxyA4 TYR 451 HB3 0.39 -0.10 -0.03 -0.04 2.98 3.20 2jxyA4 TYR 451 HD2 0.33 -0.04 -0.21 -0.04 7.15 7.19 2jxyA4 TYR 451 HE2 0.15 0.13 -0.04 -0.04 6.85 7.04 2jxyA4 ASP 452 H -0.22 0.41 0.30 -0.55 8.40 8.35 2jxyA4 ASP 452 HA -0.14 0.24 0.91 -0.75 4.63 4.88 2jxyA4 ASP 452 HB2 0.00 0.08 -0.09 -0.04 2.71 2.66 2jxyA4 ASP 452 HB3 -0.03 0.02 0.06 -0.04 2.70 2.70 2jxyA4 PHE 453 H 0.05 0.28 0.21 -0.55 8.34 8.33 2jxyA4 PHE 453 HA 0.08 0.13 0.66 -0.75 4.62 4.75 2jxyA4 PHE 453 HB2 0.06 0.02 0.10 -0.04 3.15 3.29 2jxyA4 PHE 453 HB3 -0.04 0.03 0.09 -0.04 3.06 3.10 2jxyA4 PHE 453 HD2 0.08 -0.00 -0.13 -0.04 7.28 7.19 2jxyA4 PHE 453 HE2 0.08 0.02 -0.01 -0.04 7.38 7.43 2jxyA4 PHE 453 HZ 0.05 0.02 -0.00 -0.04 7.32 7.35 2jxyA4 LEU 454 H 0.02 0.02 -0.19 -0.55 8.37 7.68 2jxyA4 LEU 454 HA 0.10 0.08 0.34 -0.75 4.35 4.12 2jxyA4 LEU 454 HB2 0.03 -0.01 0.09 -0.04 1.64 1.71 2jxyA4 LEU 454 HB3 -0.00 -0.03 0.01 -0.04 1.64 1.57 2jxyA4 LEU 454 HG -0.00 0.06 -0.25 -0.04 1.64 1.42 2jxyA4 LEU 454 HD13 0.03 0.00 0.04 -0.04 0.93 0.96 2jxyA4 LEU 454 HD23 0.03 0.00 -0.05 -0.04 0.89 0.83 2jxyA4 LEU 455 H -0.11 -0.06 -0.49 -0.55 8.37 7.17 2jxyA4 LEU 455 HA -0.15 0.15 0.31 -0.75 4.35 3.90 2jxyA4 LEU 455 HB2 -0.06 0.01 0.15 -0.04 1.64 1.70 2jxyA4 LEU 455 HB3 -0.05 0.22 -0.16 -0.04 1.64 1.61 2jxyA4 LEU 455 HG -0.08 0.00 -0.19 -0.04 1.64 1.33 2jxyA4 LEU 455 HD13 -0.03 0.01 -0.04 -0.04 0.93 0.83 2jxyA4 LEU 455 HD23 -0.04 -0.05 -0.26 -0.04 0.89 0.51 2jxyA4 GLN 456 H -0.17 0.05 0.05 -0.55 8.47 7.86 2jxyA4 GLN 456 HA -0.10 0.12 0.47 -0.75 4.36 4.10 2jxyA4 GLN 456 HB2 -0.01 0.09 -0.02 -0.04 2.15 2.17 2jxyA4 GLN 456 HB3 0.25 0.05 0.23 -0.04 2.02 2.51 2jxyA4 GLN 456 HG2 -0.11 -0.05 0.12 -0.04 2.40 2.32 2jxyA4 GLN 456 HG3 -0.15 0.01 -0.06 -0.04 2.39 2.15 2jxyA4 GLN 456 HE21 -0.01 -0.04 0.02 -0.04 6.97 6.89 2jxyA4 GLN 456 HE22 0.06 -0.01 0.00 -0.04 7.69 7.70 2jxyA4 ARG 457 H -0.41 0.06 -0.06 -0.55 8.46 7.50 2jxyA4 ARG 457 HA -0.27 0.22 0.87 -0.75 4.34 4.41 2jxyA4 ARG 457 HB2 -0.11 -0.12 -0.15 -0.04 1.90 1.48 2jxyA4 ARG 457 HB3 -0.06 0.06 0.02 -0.04 1.80 1.78 2jxyA4 ARG 457 HG2 -0.08 0.36 -0.43 -0.04 1.67 1.48 2jxyA4 ARG 457 HG3 -0.05 -0.06 -0.08 -0.04 1.67 1.44 2jxyA4 ARG 457 HD2 -0.00 -0.08 0.10 -0.04 3.22 3.20 2jxyA4 ARG 457 HD3 0.01 0.04 0.08 -0.04 3.22 3.30 2jxyA4 ILE 458 H -0.01 0.16 0.14 -0.55 8.25 7.99 2jxyA4 ILE 458 HA 0.07 0.29 0.81 -0.75 4.18 4.59 2jxyA4 ILE 458 HB 0.20 -0.02 0.09 -0.04 1.89 2.11 2jxyA4 ILE 458 HG12 0.49 -0.06 -0.22 -0.04 1.49 1.66 2jxyA4 ILE 458 HG13 0.40 -0.06 -0.12 -0.04 1.21 1.38 2jxyA4 ILE 458 HG23 0.34 -0.06 -0.05 -0.04 0.93 1.12 2jxyA4 ILE 458 HD13 0.17 0.08 0.09 -0.04 0.88 1.17 2jxyA4 THR 459 H 0.10 0.35 0.40 -0.55 8.28 8.57 2jxyA4 THR 459 HA 0.04 0.21 0.93 -0.75 4.39 4.82 2jxyA4 THR 459 HB 0.04 -0.01 0.03 -0.04 4.32 4.34 2jxyA4 THR 459 HG23 0.06 -0.01 -0.31 -0.04 1.22 0.91 2jxyA4 LYS 460 H 0.07 0.10 0.34 -0.55 8.42 8.38 2jxyA4 LYS 460 HA 0.02 0.22 1.00 -0.75 4.32 4.80 2jxyA4 LYS 460 HB2 -0.01 0.04 0.02 -0.04 1.87 1.88 2jxyA4 LYS 460 HB3 0.06 -0.05 0.19 -0.04 1.79 1.95 2jxyA4 LYS 460 HG2 0.14 0.01 -0.03 -0.04 1.46 1.54 2jxyA4 LYS 460 HG3 0.04 -0.04 -0.14 -0.04 1.46 1.28 2jxyA4 LYS 460 HD2 -0.06 -0.00 -0.01 -0.04 1.69 1.58 2jxyA4 LYS 460 HD3 -0.03 0.05 0.05 -0.04 1.68 1.71 2jxyA4 LYS 460 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 2jxyA4 LYS 460 HE3 -0.09 0.02 -0.02 -0.04 2.99 2.86 2jxyA4 THR 461 H -0.01 0.19 0.04 -0.55 8.28 7.95 2jxyA4 THR 461 HA -0.17 0.25 0.78 -0.75 4.39 4.50 2jxyA4 THR 461 HB -0.15 0.02 0.11 -0.04 4.32 4.26 2jxyA4 THR 461 HG23 0.16 0.05 -0.24 -0.04 1.22 1.16 2jxyA4 LEU 462 H -0.04 0.23 -0.00 -0.55 8.37 8.01 2jxyA4 LEU 462 HA -0.08 0.19 0.72 -0.75 4.35 4.43 2jxyA4 LEU 462 HB2 -0.12 0.01 0.14 -0.04 1.64 1.63 2jxyA4 LEU 462 HB3 -0.09 -0.05 0.06 -0.04 1.64 1.52 2jxyA4 LEU 462 HG -0.07 0.18 -0.24 -0.04 1.64 1.47 2jxyA4 LEU 462 HD13 -0.23 -0.01 -0.05 -0.04 0.93 0.60 2jxyA4 LEU 462 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 2jxyA4 LYS 463 H -0.07 0.16 0.10 -0.55 8.42 8.06 2jxyA4 LYS 463 HA -0.02 0.18 0.78 -0.75 4.32 4.50 2jxyA4 LYS 463 HB2 -0.04 0.05 0.01 -0.04 1.87 1.85 2jxyA4 LYS 463 HB3 -0.03 -0.16 -0.04 -0.04 1.79 1.53 2jxyA4 LYS 463 HG2 -0.01 0.05 0.12 -0.04 1.46 1.58 2jxyA4 LYS 463 HG3 -0.03 0.11 0.09 -0.04 1.46 1.58 2jxyA4 LYS 463 HD2 -0.04 -0.02 -0.06 -0.04 1.69 1.52 2jxyA4 LYS 463 HD3 -0.03 -0.02 0.01 -0.04 1.68 1.60 2jxyA4 LYS 463 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.95 2jxyA4 LYS 463 HE3 -0.02 0.09 0.04 -0.04 2.99 3.05 2jxyA4 SER 464 H -0.01 0.20 -0.04 -0.55 8.46 8.06 2jxyA4 SER 464 HA -0.02 0.09 0.28 -0.75 4.49 4.09 2jxyA4 SER 464 HB2 -0.22 -0.00 0.02 -0.04 3.95 3.71 2jxyA4 SER 464 HB3 -0.23 0.04 0.10 -0.04 3.93 3.80 2jxyA4 ASN 465 H -0.07 0.13 -0.19 -0.55 8.53 7.85 2jxyA4 ASN 465 HA 0.04 0.10 0.64 -0.75 4.76 4.79 2jxyA4 ASN 465 HB2 0.13 0.04 0.15 -0.04 2.88 3.16 2jxyA4 ASN 465 HB3 -0.10 0.11 0.10 -0.04 2.79 2.85 2jxyA4 ASN 465 HD21 0.02 0.12 -0.18 -0.04 7.03 6.95 2jxyA4 ASN 465 HD22 -0.00 0.01 -0.20 -0.04 7.74 7.50 2jxyA4 SER 466 H 0.05 0.44 -0.46 -0.55 8.46 7.95 2jxyA4 SER 466 HA -0.02 0.25 0.87 -0.75 4.49 4.82 2jxyA4 SER 466 HB2 -0.08 -0.16 0.04 -0.04 3.95 3.71 2jxyA4 SER 466 HB3 -0.14 0.07 0.02 -0.04 3.93 3.83 2jxyA4 TRP 467 H 0.25 0.04 0.09 -0.55 7.97 7.80 2jxyA4 TRP 467 HA 0.02 0.22 0.71 -0.75 4.62 4.82 2jxyA4 TRP 467 HB2 0.11 -0.02 0.12 -0.04 3.23 3.40 2jxyA4 TRP 467 HB3 0.09 0.06 -0.08 -0.04 3.23 3.27 2jxyA4 TRP 467 HD1 0.04 -0.00 -0.05 -0.04 7.22 7.16 2jxyA4 TRP 467 HE1 -0.03 -0.02 -0.07 -0.04 10.20 10.05 2jxyA4 TRP 467 HE3 0.00 0.05 0.08 -0.04 7.59 7.69 2jxyA4 TRP 467 HZ2 -0.02 -0.02 -0.03 -0.04 7.44 7.33 2jxyA4 TRP 467 HZ3 -0.02 0.02 0.01 -0.04 7.13 7.10 2jxyA4 TRP 467 HH2 -0.01 -0.01 -0.01 -0.04 7.19 7.12 2jxyA4 PHE 468 H 0.41 0.01 0.02 -0.55 8.34 8.23 2jxyA4 PHE 468 HA 0.13 0.06 0.26 -0.75 4.62 4.32 2jxyA4 PHE 468 HB2 0.09 -0.02 0.06 -0.04 3.15 3.24 2jxyA4 PHE 468 HB3 0.06 -0.14 -0.00 -0.04 3.06 2.93 2jxyA4 PHE 468 HD2 0.05 -0.08 -0.17 -0.04 7.28 7.03 2jxyA4 PHE 468 HE2 0.03 -0.03 -0.30 -0.04 7.38 7.04 2jxyA4 PHE 468 HZ 0.03 -0.03 -0.17 -0.04 7.32 7.11 2jxyA4 GLY 469 H 0.15 -0.13 -0.61 -0.55 8.43 7.29 2jxyA4 GLY 469 HA2 -0.06 0.07 0.09 -0.51 4.01 3.60 2jxyA4 GLY 469 HA3 -0.31 0.22 0.83 -0.51 4.01 4.24 2jxyA4 CYS 470 H 0.07 0.19 -0.08 -0.55 8.50 8.13 2jxyA4 CYS 470 HA 0.03 0.10 0.19 -0.75 4.58 4.16 2jxyA4 CYS 470 HB2 0.46 0.01 -0.49 -0.04 2.97 2.91 2jxyA4 CYS 470 HB3 0.20 -0.03 0.04 -0.04 2.97 3.14