============================================================================= 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 9.810 -0.902 -4.999 -99.200 -91.000 PHE 23 1.000 2.454 -11.731 -3.787 -99.200 -91.000 PHE 24 1.000 8.337 -5.718 -2.590 -99.200 -91.000 PHE 25 1.000 0.336 -4.678 -7.227 -99.200 -91.000 PHE 29 1.000 6.583 -5.246 -17.400 -99.200 -91.000 PHE 30 1.000 4.267 -10.531 -10.963 -99.200 -91.000 TRP 31 1.040 11.241 -7.103 -8.694 -99.200 -91.000 TRP6 31 1.020 12.394 -5.123 -8.181 -99.200 -91.000 TRP 49 1.040 -4.831 -10.450 -9.326 -99.200 -91.000 TRP6 49 1.020 -3.139 -9.821 -7.824 -99.200 -91.000 TYR 60 0.840 -7.042 -1.532 1.360 -99.200 -91.000 PHE 69 1.000 -11.033 -4.104 -0.589 -99.200 -91.000 PHE 71 1.000 -8.346 2.349 -3.324 -99.200 -91.000 TYR 76 0.840 -14.248 1.060 -5.131 -99.200 -91.000 TRP 77 1.040 -11.407 -3.950 -11.195 -99.200 -91.000 TRP6 77 1.020 -10.893 -1.745 -11.818 -99.200 -91.000 TYR 88 0.840 -18.059 -5.860 -7.827 -99.200 -91.000 HIS 93 0.900 -19.617 10.528 -6.945 -99.200 -91.000 PHE 95 1.000 -21.882 6.517 0.638 -99.200 -91.000 PHE 97 1.000 -14.171 13.602 -6.235 -99.200 -91.000 PHE 100 1.000 -12.241 18.859 -7.984 -99.200 -91.000 PHE 109 1.000 -7.628 -3.169 9.450 -99.200 -91.000 PHE 113 1.000 -6.882 4.475 15.305 -99.200 -91.000 TYR 114 0.840 -10.017 -2.195 16.580 -99.200 -91.000 TYR 117 0.840 -3.395 4.467 8.802 -99.200 -91.000 PHE 118 1.000 -7.783 5.301 2.480 -99.200 -91.000 PHE 119 1.000 0.171 7.531 4.109 -99.200 -91.000 TYR 124 0.840 -3.441 10.548 9.566 -99.200 -91.000 TRP 125 1.040 -7.745 12.926 3.244 -99.200 -91.000 TRP6 125 1.020 -8.516 12.656 1.043 -99.200 -91.000 TYR 127 0.840 -14.326 4.366 5.124 -99.200 -91.000 TYR 138 0.840 -8.401 13.399 10.936 -99.200 -91.000 PHE 146 1.000 3.348 6.619 13.134 -99.200 -91.000 PHE 157 1.000 5.563 -3.231 2.581 -99.200 -91.000 TYR 158 0.840 0.689 -3.472 10.901 -99.200 -91.000 TYR 163 0.840 8.905 -4.087 14.678 -99.200 -91.000 TYR 164 0.840 2.531 0.432 12.459 -99.200 -91.000 TYR 165 0.840 8.662 -4.412 7.032 -99.200 -91.000 PHE 166 1.000 4.336 3.950 6.845 -99.200 -91.000 PHE 167 1.000 10.195 2.907 -1.689 -99.200 -91.000 PHE 173 1.000 14.374 5.980 6.477 -99.200 -91.000 TYR 175 0.840 7.262 5.804 13.231 -99.200 -91.000 PHE 177 1.000 1.902 2.146 19.681 -99.200 -91.000 TRP 191 1.040 15.611 -8.034 2.826 -99.200 -91.000 TRP6 191 1.020 15.953 -10.165 3.751 -99.200 -91.000 PHE 192 1.000 19.391 -8.167 -7.188 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxyA1 MET 277 HA -0.01 -0.07 0.17 -0.75 4.52 3.86 2jxyA1 MET 277 HB2 -0.02 -0.19 0.10 -0.04 2.15 1.99 2jxyA1 MET 277 HB3 -0.02 0.19 0.29 -0.04 2.03 2.44 2jxyA1 MET 277 HG2 0.00 -0.04 0.02 -0.04 2.63 2.57 2jxyA1 MET 277 HG3 0.01 -0.06 -0.05 -0.04 2.56 2.42 2jxyA1 MET 277 HE3 -0.00 -0.02 -0.09 -0.04 2.10 1.95 2jxyA1 GLU 278 H -0.03 0.17 0.17 -0.55 8.60 8.36 2jxyA1 GLU 278 HA -0.09 0.20 0.77 -0.75 4.29 4.42 2jxyA1 GLU 278 HB2 -0.04 0.05 0.13 -0.04 2.09 2.19 2jxyA1 GLU 278 HB3 -0.07 -0.21 0.04 -0.04 1.99 1.72 2jxyA1 GLU 278 HG2 -0.07 -0.03 0.05 -0.04 2.34 2.25 2jxyA1 GLU 278 HG3 -0.06 0.07 -0.01 -0.04 2.34 2.29 2jxyA1 PRO 279 HA -0.20 0.16 0.40 -0.51 4.44 4.28 2jxyA1 PRO 279 HB2 -0.46 -0.04 0.00 -0.04 2.28 1.74 2jxyA1 PRO 279 HB3 -0.90 0.05 0.04 -0.04 2.02 1.16 2jxyA1 PRO 279 HG2 -0.26 0.00 0.01 -0.04 2.03 1.73 2jxyA1 PRO 279 HG3 -0.40 0.05 0.05 -0.04 2.03 1.69 2jxyA1 PRO 279 HD2 -0.15 0.05 0.18 -0.04 3.68 3.72 2jxyA1 PRO 279 HD3 -0.18 0.22 0.24 -0.04 3.65 3.89 2jxyA1 ALA 280 H -0.07 -0.01 -0.65 -0.55 8.40 7.12 2jxyA1 ALA 280 HA -0.04 -0.07 0.26 -0.75 4.34 3.73 2jxyA1 ALA 280 HB3 -0.03 0.03 -0.10 -0.04 1.41 1.27 2jxyA1 LEU 281 H -0.12 0.04 0.20 -0.55 8.37 7.94 2jxyA1 LEU 281 HA -0.08 0.13 0.58 -0.75 4.35 4.22 2jxyA1 LEU 281 HB2 -1.03 -0.03 0.08 -0.04 1.64 0.62 2jxyA1 LEU 281 HB3 -0.86 -0.07 0.01 -0.04 1.64 0.67 2jxyA1 LEU 281 HG 0.17 0.37 0.05 -0.04 1.64 2.19 2jxyA1 LEU 281 HD13 -0.34 -0.01 -0.00 -0.04 0.93 0.53 2jxyA1 LEU 281 HD23 -0.45 -0.04 -0.01 -0.04 0.89 0.34 2jxyA1 CYS 282 H -0.11 0.02 -0.08 -0.55 8.50 7.78 2jxyA1 CYS 282 HA -0.00 0.17 0.55 -0.75 4.58 4.55 2jxyA1 CYS 282 HB2 0.01 -0.03 0.14 -0.04 2.97 3.04 2jxyA1 CYS 282 HB3 0.03 0.03 0.16 -0.04 2.97 3.14 2jxyA1 ASP 283 H -0.02 0.56 -0.80 -0.55 8.40 7.60 2jxyA1 ASP 283 HA 0.00 0.07 0.33 -0.75 4.63 4.28 2jxyA1 ASP 283 HB2 -0.01 0.12 -0.32 -0.04 2.71 2.46 2jxyA1 ASP 283 HB3 -0.01 0.00 -0.22 -0.04 2.70 2.43 2jxyA1 PRO 284 HA 0.01 0.04 0.62 -0.51 4.44 4.60 2jxyA1 PRO 284 HB2 0.01 0.02 0.18 -0.04 2.28 2.45 2jxyA1 PRO 284 HB3 0.02 0.02 0.14 -0.04 2.02 2.15 2jxyA1 PRO 284 HG2 0.01 0.03 0.14 -0.04 2.03 2.16 2jxyA1 PRO 284 HG3 0.01 0.03 0.09 -0.04 2.03 2.13 2jxyA1 PRO 284 HD2 0.00 0.11 0.12 -0.04 3.68 3.87 2jxyA1 PRO 284 HD3 0.01 0.12 0.10 -0.04 3.65 3.84 2jxyA1 ASN 285 H 0.00 0.25 0.29 -0.55 8.53 8.53 2jxyA1 ASN 285 HA -0.00 0.03 0.33 -0.75 4.76 4.36 2jxyA1 ASN 285 HB2 -0.01 -0.05 0.18 -0.04 2.88 2.96 2jxyA1 ASN 285 HB3 -0.00 0.21 -0.13 -0.04 2.79 2.82 2jxyA1 ASN 285 HD21 -0.02 -0.07 -0.02 -0.04 7.03 6.88 2jxyA1 ASN 285 HD22 -0.01 -0.02 0.07 -0.04 7.74 7.74 2jxyA1 LEU 286 H -0.00 0.03 0.27 -0.55 8.37 8.11 2jxyA1 LEU 286 HA -0.04 0.27 0.99 -0.75 4.35 4.81 2jxyA1 LEU 286 HB2 -0.01 0.25 -0.01 -0.04 1.64 1.83 2jxyA1 LEU 286 HB3 -0.02 -0.15 0.12 -0.04 1.64 1.54 2jxyA1 LEU 286 HG -0.17 0.07 -0.03 -0.04 1.64 1.47 2jxyA1 LEU 286 HD13 0.26 -0.03 -0.15 -0.04 0.93 0.97 2jxyA1 LEU 286 HD23 -0.60 -0.07 -0.32 -0.04 0.89 -0.14 2jxyA1 SER 287 H -0.09 0.34 0.15 -0.55 8.46 8.31 2jxyA1 SER 287 HA 0.11 0.22 0.86 -0.75 4.49 4.93 2jxyA1 SER 287 HB2 0.12 -0.09 0.20 -0.04 3.95 4.14 2jxyA1 SER 287 HB3 0.03 0.00 -0.17 -0.04 3.93 3.75 2jxyA1 PHE 288 H 0.44 0.08 0.19 -0.55 8.34 8.49 2jxyA1 PHE 288 HA 0.15 0.27 0.98 -0.75 4.62 5.27 2jxyA1 PHE 288 HB2 0.04 -0.07 -0.04 -0.04 3.15 3.04 2jxyA1 PHE 288 HB3 0.13 -0.01 0.07 -0.04 3.06 3.20 2jxyA1 PHE 288 HD2 -0.52 0.06 -0.08 -0.04 7.28 6.70 2jxyA1 PHE 288 HE2 0.06 -0.01 -0.14 -0.04 7.38 7.25 2jxyA1 PHE 288 HZ -0.01 0.00 -0.13 -0.04 7.32 7.14 2jxyA1 ASP 289 H 0.35 0.19 0.26 -0.55 8.40 8.66 2jxyA1 ASP 289 HA 0.22 0.23 1.10 -0.75 4.63 5.43 2jxyA1 ASP 289 HB2 0.21 -0.13 0.15 -0.04 2.71 2.91 2jxyA1 ASP 289 HB3 0.15 0.28 0.04 -0.04 2.70 3.13 2jxyA1 ALA 290 H 0.27 0.15 0.30 -0.55 8.40 8.58 2jxyA1 ALA 290 HA 0.19 0.24 0.84 -0.75 4.34 4.85 2jxyA1 ALA 290 HB3 0.24 -0.03 -0.24 -0.04 1.41 1.34 2jxyA1 VAL 291 H 0.10 0.32 0.32 -0.55 8.24 8.43 2jxyA1 VAL 291 HA -0.28 0.12 0.87 -0.75 4.13 4.08 2jxyA1 VAL 291 HB -0.17 -0.06 -0.06 -0.04 2.12 1.79 2jxyA1 VAL 291 HG13 -1.39 0.04 -0.07 -0.04 0.97 -0.49 2jxyA1 VAL 291 HG23 -0.11 -0.05 -0.24 -0.04 0.95 0.51 2jxyA1 THR 292 H -0.38 0.46 0.27 -0.55 8.28 8.08 2jxyA1 THR 292 HA -0.01 0.27 0.91 -0.75 4.39 4.81 2jxyA1 THR 292 HB 0.02 -0.03 -0.28 -0.04 4.32 3.99 2jxyA1 THR 292 HG23 -0.17 0.02 -0.15 -0.04 1.22 0.88 2jxyA1 THR 293 H -0.01 0.16 0.22 -0.55 8.28 8.11 2jxyA1 THR 293 HA 0.01 0.20 0.92 -0.75 4.39 4.76 2jxyA1 THR 293 HB 0.03 0.11 -0.03 -0.04 4.32 4.39 2jxyA1 THR 293 HG23 0.12 0.04 -0.43 -0.04 1.22 0.92 2jxyA1 VAL 294 H 0.10 0.66 0.18 -0.55 8.24 8.63 2jxyA1 VAL 294 HA -0.02 0.13 0.87 -0.75 4.13 4.36 2jxyA1 VAL 294 HB -0.02 -0.01 -0.01 -0.04 2.12 2.04 2jxyA1 VAL 294 HG13 -0.06 -0.00 -0.11 -0.04 0.97 0.75 2jxyA1 VAL 294 HG23 -0.22 0.06 -0.33 -0.04 0.95 0.42 2jxyA1 GLY 295 H -0.01 0.16 0.08 -0.55 8.43 8.11 2jxyA1 GLY 295 HA2 -0.01 0.06 0.38 -0.51 4.01 3.93 2jxyA1 GLY 295 HA3 0.00 0.04 0.40 -0.51 4.01 3.94 2jxyA1 ASN 296 H 0.01 0.19 0.34 -0.55 8.53 8.52 2jxyA1 ASN 296 HA -0.01 0.20 0.78 -0.75 4.76 4.97 2jxyA1 ASN 296 HB2 -0.02 0.00 0.17 -0.04 2.88 2.99 2jxyA1 ASN 296 HB3 -0.01 0.02 -0.10 -0.04 2.79 2.66 2jxyA1 ASN 296 HD21 -0.02 0.02 0.03 -0.04 7.03 7.02 2jxyA1 ASN 296 HD22 -0.02 0.00 -0.01 -0.04 7.74 7.67 2jxyA1 LYS 297 H 0.04 0.72 0.19 -0.55 8.42 8.81 2jxyA1 LYS 297 HA -0.11 0.16 0.92 -0.75 4.32 4.53 2jxyA1 LYS 297 HB2 0.19 0.05 0.06 -0.04 1.87 2.13 2jxyA1 LYS 297 HB3 -0.32 0.00 -0.03 -0.04 1.79 1.40 2jxyA1 LYS 297 HG2 -0.11 0.02 -0.14 -0.04 1.46 1.19 2jxyA1 LYS 297 HG3 -0.02 -0.10 -0.38 -0.04 1.46 0.91 2jxyA1 LYS 297 HD2 -0.03 0.01 -0.08 -0.04 1.69 1.55 2jxyA1 LYS 297 HD3 -0.07 0.04 -0.08 -0.04 1.68 1.53 2jxyA1 LYS 297 HE2 -0.01 0.02 -0.07 -0.04 2.99 2.89 2jxyA1 LYS 297 HE3 0.04 -0.06 -0.07 -0.04 2.99 2.86 2jxyA1 ILE 298 H -0.29 0.20 0.08 -0.55 8.25 7.69 2jxyA1 ILE 298 HA -0.19 0.20 1.07 -0.75 4.18 4.51 2jxyA1 ILE 298 HB -0.69 0.06 -0.07 -0.04 1.89 1.15 2jxyA1 ILE 298 HG12 -0.16 -0.05 0.01 -0.04 1.49 1.25 2jxyA1 ILE 298 HG13 -0.21 -0.03 0.10 -0.04 1.21 1.03 2jxyA1 ILE 298 HG23 -0.08 0.01 -0.22 -0.04 0.93 0.60 2jxyA1 ILE 298 HD13 0.05 0.03 -0.03 -0.04 0.88 0.88 2jxyA1 PHE 299 H -0.11 0.41 0.14 -0.55 8.34 8.23 2jxyA1 PHE 299 HA -0.26 0.23 0.96 -0.75 4.62 4.80 2jxyA1 PHE 299 HB2 -0.38 -0.09 -0.01 -0.04 3.15 2.64 2jxyA1 PHE 299 HB3 -0.34 0.08 -0.06 -0.04 3.06 2.71 2jxyA1 PHE 299 HD2 -0.25 0.02 -0.19 -0.04 7.28 6.82 2jxyA1 PHE 299 HE2 -0.20 0.02 -0.13 -0.04 7.38 7.03 2jxyA1 PHE 299 HZ -0.15 0.02 -0.11 -0.04 7.32 7.04 2jxyA1 PHE 300 H 0.16 0.33 0.19 -0.55 8.34 8.46 2jxyA1 PHE 300 HA -0.32 0.18 1.09 -0.75 4.62 4.82 2jxyA1 PHE 300 HB2 0.11 -0.09 0.09 -0.04 3.15 3.21 2jxyA1 PHE 300 HB3 -0.47 0.09 -0.00 -0.04 3.06 2.64 2jxyA1 PHE 300 HD2 -0.47 -0.02 -0.12 -0.04 7.28 6.64 2jxyA1 PHE 300 HE2 -0.27 0.04 -0.12 -0.04 7.38 7.00 2jxyA1 PHE 300 HZ -0.17 0.02 -0.10 -0.04 7.32 7.03 2jxyA1 PHE 301 H 0.07 0.55 0.37 -0.55 8.34 8.78 2jxyA1 PHE 301 HA 0.22 0.14 0.88 -0.75 4.62 5.10 2jxyA1 PHE 301 HB2 0.08 0.11 0.19 -0.04 3.15 3.49 2jxyA1 PHE 301 HB3 0.10 0.01 -0.05 -0.04 3.06 3.07 2jxyA1 PHE 301 HD2 0.11 0.00 -0.19 -0.04 7.28 7.16 2jxyA1 PHE 301 HE2 0.08 -0.01 -0.15 -0.04 7.38 7.27 2jxyA1 PHE 301 HZ -0.24 -0.00 -0.15 -0.04 7.32 6.88 2jxyA1 LYS 302 H 0.33 0.67 0.19 -0.55 8.42 9.06 2jxyA1 LYS 302 HA 0.22 0.10 0.93 -0.75 4.32 4.82 2jxyA1 LYS 302 HB2 0.08 -0.07 -0.20 -0.04 1.87 1.64 2jxyA1 LYS 302 HB3 0.05 -0.09 0.15 -0.04 1.79 1.87 2jxyA1 LYS 302 HG2 -0.11 -0.04 -0.02 -0.04 1.46 1.25 2jxyA1 LYS 302 HG3 0.09 0.04 0.05 -0.04 1.46 1.59 2jxyA1 LYS 302 HD2 0.39 0.06 0.20 -0.04 1.69 2.30 2jxyA1 LYS 302 HD3 0.38 -0.12 -0.11 -0.04 1.68 1.79 2jxyA1 LYS 302 HE2 0.17 -0.08 -0.10 -0.04 2.99 2.94 2jxyA1 LYS 302 HE3 -0.24 -0.14 -0.10 -0.04 2.99 2.46 2jxyA1 ASP 303 H 0.14 0.20 0.04 -0.55 8.40 8.23 2jxyA1 ASP 303 HA 0.06 0.08 0.41 -0.75 4.63 4.44 2jxyA1 ASP 303 HB2 0.13 0.08 -0.03 -0.04 2.71 2.85 2jxyA1 ASP 303 HB3 0.07 -0.00 0.18 -0.04 2.70 2.90 2jxyA1 ARG 304 H 0.09 0.18 0.53 -0.55 8.46 8.70 2jxyA1 ARG 304 HA -0.08 0.10 1.07 -0.75 4.34 4.68 2jxyA1 ARG 304 HB2 -0.30 0.05 0.13 -0.04 1.90 1.73 2jxyA1 ARG 304 HB3 -0.31 -0.07 0.15 -0.04 1.80 1.53 2jxyA1 ARG 304 HG2 -0.11 0.02 0.01 -0.04 1.67 1.55 2jxyA1 ARG 304 HG3 -0.08 0.01 -0.22 -0.04 1.67 1.35 2jxyA1 ARG 304 HD2 -0.00 -0.01 -0.08 -0.04 3.22 3.08 2jxyA1 ARG 304 HD3 -0.01 0.03 0.03 -0.04 3.22 3.22 2jxyA1 PHE 305 H 0.21 0.51 0.43 -0.55 8.34 8.94 2jxyA1 PHE 305 HA 0.00 0.09 1.08 -0.75 4.62 5.04 2jxyA1 PHE 305 HB2 -0.11 0.03 0.18 -0.04 3.15 3.21 2jxyA1 PHE 305 HB3 -0.19 0.07 0.00 -0.04 3.06 2.91 2jxyA1 PHE 305 HD2 -0.10 -0.00 -0.27 -0.04 7.28 6.87 2jxyA1 PHE 305 HE2 -0.05 0.00 -0.04 -0.04 7.38 7.25 2jxyA1 PHE 305 HZ -0.04 0.01 -0.03 -0.04 7.32 7.23 2jxyA1 PHE 306 H -0.10 0.71 0.37 -0.55 8.34 8.77 2jxyA1 PHE 306 HA 0.27 0.15 1.15 -0.75 4.62 5.43 2jxyA1 PHE 306 HB2 0.28 0.05 0.08 -0.04 3.15 3.53 2jxyA1 PHE 306 HB3 0.37 -0.09 -0.07 -0.04 3.06 3.23 2jxyA1 PHE 306 HD2 0.22 0.07 -0.53 -0.04 7.28 7.00 2jxyA1 PHE 306 HE2 0.11 0.09 -0.15 -0.04 7.38 7.39 2jxyA1 PHE 306 HZ 0.09 -0.00 -0.09 -0.04 7.32 7.27 2jxyA1 TRP 307 H 0.55 0.73 0.42 -0.55 7.97 9.12 2jxyA1 TRP 307 HA 0.13 0.38 1.01 -0.75 4.62 5.38 2jxyA1 TRP 307 HB2 0.12 0.03 0.01 -0.04 3.23 3.35 2jxyA1 TRP 307 HB3 0.14 -0.05 -0.01 -0.04 3.23 3.27 2jxyA1 TRP 307 HD1 0.04 0.15 -0.13 -0.04 7.22 7.24 2jxyA1 TRP 307 HE1 0.02 -0.01 -0.26 -0.04 10.20 9.91 2jxyA1 TRP 307 HE3 -0.02 -0.02 -0.11 -0.04 7.59 7.40 2jxyA1 TRP 307 HZ2 -0.09 0.00 -0.04 -0.04 7.44 7.27 2jxyA1 TRP 307 HZ3 0.31 0.00 -0.12 -0.04 7.13 7.28 2jxyA1 TRP 307 HH2 -0.07 0.17 -0.05 -0.04 7.19 7.20 2jxyA1 LEU 308 H 0.36 0.10 0.20 -0.55 8.37 8.49 2jxyA1 LEU 308 HA -0.02 0.09 0.70 -0.75 4.35 4.37 2jxyA1 LEU 308 HB2 0.41 0.06 -0.31 -0.04 1.64 1.76 2jxyA1 LEU 308 HB3 0.15 0.01 0.10 -0.04 1.64 1.86 2jxyA1 LEU 308 HG -0.02 0.01 -0.04 -0.04 1.64 1.55 2jxyA1 LEU 308 HD13 -0.22 -0.00 -0.12 -0.04 0.93 0.54 2jxyA1 LEU 308 HD23 -0.69 0.04 0.07 -0.04 0.89 0.26 2jxyA1 LYS 309 H -0.10 0.25 -0.01 -0.55 8.42 8.00 2jxyA1 LYS 309 HA -0.09 0.12 0.48 -0.75 4.32 4.08 2jxyA1 LYS 309 HB2 -0.17 0.07 -0.18 -0.04 1.87 1.55 2jxyA1 LYS 309 HB3 -0.22 -0.07 -0.03 -0.04 1.79 1.42 2jxyA1 LYS 309 HG2 -0.09 0.16 -0.18 -0.04 1.46 1.31 2jxyA1 LYS 309 HG3 -0.08 -0.06 -0.46 -0.04 1.46 0.82 2jxyA1 LYS 309 HD2 -0.17 -0.10 -0.05 -0.04 1.69 1.33 2jxyA1 LYS 309 HD3 -0.14 0.01 -0.18 -0.04 1.68 1.33 2jxyA1 LYS 309 HE2 0.00 -0.01 -0.26 -0.04 2.99 2.68 2jxyA1 LYS 309 HE3 0.12 -0.26 -0.25 -0.04 2.99 2.56 2jxyA1 VAL 310 H -0.14 0.33 0.14 -0.55 8.24 8.02 2jxyA1 VAL 310 HA -0.21 0.18 0.52 -0.75 4.13 3.87 2jxyA1 VAL 310 HB -0.19 0.20 0.01 -0.04 2.12 2.09 2jxyA1 VAL 310 HG13 -0.29 0.05 0.01 -0.04 0.97 0.69 2jxyA1 VAL 310 HG23 -0.15 0.02 0.15 -0.04 0.95 0.93 2jxyA1 SER 311 H -0.14 0.19 0.13 -0.55 8.46 8.10 2jxyA1 SER 311 HA -0.07 0.06 0.43 -0.75 4.49 4.16 2jxyA1 SER 311 HB2 -0.07 0.04 -0.03 -0.04 3.95 3.86 2jxyA1 SER 311 HB3 -0.07 0.13 0.05 -0.04 3.93 3.99 2jxyA1 GLU 312 H -0.06 0.35 0.28 -0.55 8.60 8.62 2jxyA1 GLU 312 HA -0.02 0.19 0.84 -0.75 4.29 4.55 2jxyA1 GLU 312 HB2 -0.02 -0.05 0.08 -0.04 2.09 2.05 2jxyA1 GLU 312 HB3 -0.02 0.01 0.21 -0.04 1.99 2.15 2jxyA1 GLU 312 HG2 -0.00 -0.00 0.02 -0.04 2.34 2.32 2jxyA1 GLU 312 HG3 -0.01 0.13 -0.03 -0.04 2.34 2.39 2jxyA1 ARG 313 H -0.04 0.20 -0.34 -0.55 8.46 7.73 2jxyA1 ARG 313 HA -0.02 0.23 0.92 -0.75 4.34 4.71 2jxyA1 ARG 313 HB2 -0.08 -0.22 0.03 -0.04 1.90 1.58 2jxyA1 ARG 313 HB3 -0.05 0.12 0.04 -0.04 1.80 1.86 2jxyA1 ARG 313 HG2 -0.02 0.14 0.03 -0.04 1.67 1.77 2jxyA1 ARG 313 HG3 -0.02 0.10 0.16 -0.04 1.67 1.87 2jxyA1 ARG 313 HD2 -0.07 0.14 -0.14 -0.04 3.22 3.11 2jxyA1 ARG 313 HD3 -0.08 -0.13 -0.08 -0.04 3.22 2.89 2jxyA1 PRO 314 HA 0.00 0.12 0.51 -0.51 4.44 4.56 2jxyA1 PRO 314 HB2 -0.05 0.05 0.01 -0.04 2.28 2.24 2jxyA1 PRO 314 HB3 -0.02 0.01 0.07 -0.04 2.02 2.04 2jxyA1 PRO 314 HG2 -0.02 0.03 0.06 -0.04 2.03 2.06 2jxyA1 PRO 314 HG3 -0.01 0.03 0.03 -0.04 2.03 2.03 2jxyA1 PRO 314 HD2 -0.01 0.12 0.22 -0.04 3.68 3.97 2jxyA1 PRO 314 HD3 -0.01 0.16 -0.02 -0.04 3.65 3.74 2jxyA1 LYS 315 H -0.03 0.17 -0.05 -0.55 8.42 7.96 2jxyA1 LYS 315 HA -0.11 0.19 0.82 -0.75 4.32 4.47 2jxyA1 LYS 315 HB2 -0.07 -0.05 -0.14 -0.04 1.87 1.57 2jxyA1 LYS 315 HB3 0.01 0.06 -0.02 -0.04 1.79 1.80 2jxyA1 LYS 315 HG2 0.04 -0.02 0.05 -0.04 1.46 1.50 2jxyA1 LYS 315 HG3 -0.09 -0.13 0.19 -0.04 1.46 1.39 2jxyA1 LYS 315 HD2 -0.67 -0.02 0.03 -0.04 1.69 0.98 2jxyA1 LYS 315 HD3 -0.38 0.24 0.03 -0.04 1.68 1.53 2jxyA1 LYS 315 HE2 -0.06 -0.04 -0.02 -0.04 2.99 2.83 2jxyA1 LYS 315 HE3 -0.11 -0.03 -0.00 -0.04 2.99 2.80 2jxyA1 THR 316 H 0.14 0.08 0.14 -0.55 8.28 8.09 2jxyA1 THR 316 HA -0.03 0.46 0.86 -0.75 4.39 4.93 2jxyA1 THR 316 HB -0.86 -0.11 0.03 -0.04 4.32 3.34 2jxyA1 THR 316 HG23 -0.35 0.02 -0.06 -0.04 1.22 0.79 2jxyA1 SER 317 H 0.33 0.12 0.26 -0.55 8.46 8.63 2jxyA1 SER 317 HA 0.22 0.15 0.87 -0.75 4.49 4.97 2jxyA1 SER 317 HB2 0.16 -0.01 0.08 -0.04 3.95 4.14 2jxyA1 SER 317 HB3 0.10 0.02 -0.06 -0.04 3.93 3.94 2jxyA1 VAL 318 H 0.07 0.17 0.10 -0.55 8.24 8.03 2jxyA1 VAL 318 HA -0.21 0.34 0.90 -0.75 4.13 4.41 2jxyA1 VAL 318 HB -0.21 -0.02 0.18 -0.04 2.12 2.02 2jxyA1 VAL 318 HG13 -0.45 0.02 -0.10 -0.04 0.97 0.39 2jxyA1 VAL 318 HG23 -0.62 0.00 -0.08 -0.04 0.95 0.21 2jxyA1 ASN 319 H -0.63 0.62 0.34 -0.55 8.53 8.32 2jxyA1 ASN 319 HA -0.07 0.21 1.00 -0.75 4.76 5.15 2jxyA1 ASN 319 HB2 -0.92 0.05 -0.02 -0.04 2.88 1.95 2jxyA1 ASN 319 HB3 -0.33 0.11 -0.00 -0.04 2.79 2.52 2jxyA1 ASN 319 HD21 0.09 0.03 0.04 -0.04 7.03 7.16 2jxyA1 ASN 319 HD22 0.06 0.00 0.00 -0.04 7.74 7.77 2jxyA1 LEU 320 H 0.02 0.15 0.17 -0.55 8.37 8.17 2jxyA1 LEU 320 HA -0.26 0.15 0.75 -0.75 4.35 4.24 2jxyA1 LEU 320 HB2 -0.03 0.03 0.13 -0.04 1.64 1.72 2jxyA1 LEU 320 HB3 -0.05 -0.08 -0.01 -0.04 1.64 1.47 2jxyA1 LEU 320 HG -0.98 0.03 -0.01 -0.04 1.64 0.64 2jxyA1 LEU 320 HD13 -0.20 0.01 -0.01 -0.04 0.93 0.69 2jxyA1 LEU 320 HD23 -0.19 -0.01 0.02 -0.04 0.89 0.68 2jxyA1 ILE 321 H 0.00 0.64 0.39 -0.55 8.25 8.73 2jxyA1 ILE 321 HA 0.53 0.06 0.50 -0.75 4.18 4.51 2jxyA1 ILE 321 HB 0.06 0.06 0.26 -0.04 1.89 2.23 2jxyA1 ILE 321 HG12 0.58 -0.05 -0.09 -0.04 1.49 1.89 2jxyA1 ILE 321 HG13 0.48 -0.05 -0.14 -0.04 1.21 1.46 2jxyA1 ILE 321 HG23 0.16 0.02 -0.13 -0.04 0.93 0.93 2jxyA1 ILE 321 HD13 0.09 -0.02 -0.24 -0.04 0.88 0.67 2jxyA1 SER 322 H 0.00 0.11 0.09 -0.55 8.46 8.12 2jxyA1 SER 322 HA 0.05 0.50 0.32 -0.75 4.49 4.61 2jxyA1 SER 322 HB2 -0.04 -0.12 -0.02 -0.04 3.95 3.74 2jxyA1 SER 322 HB3 -0.02 0.06 0.03 -0.04 3.93 3.96 2jxyA1 SER 323 H 0.07 -0.15 -1.16 -0.55 8.46 6.68 2jxyA1 SER 323 HA 0.04 -0.02 0.22 -0.75 4.49 3.98 2jxyA1 SER 323 HB2 0.07 -0.08 0.05 -0.04 3.95 3.95 2jxyA1 SER 323 HB3 0.09 -0.15 -0.02 -0.04 3.93 3.81 2jxyA1 LEU 324 H 0.13 0.76 -0.18 -0.55 8.37 8.53 2jxyA1 LEU 324 HA -0.02 0.15 0.89 -0.75 4.35 4.62 2jxyA1 LEU 324 HB2 -0.07 -0.02 0.14 -0.04 1.64 1.65 2jxyA1 LEU 324 HB3 -0.26 -0.04 -0.02 -0.04 1.64 1.29 2jxyA1 LEU 324 HG 0.03 0.05 -0.21 -0.04 1.64 1.47 2jxyA1 LEU 324 HD13 0.11 -0.02 -0.05 -0.04 0.93 0.92 2jxyA1 LEU 324 HD23 -0.11 -0.01 -0.03 -0.04 0.89 0.69 2jxyA1 TRP 325 H 0.13 0.08 0.02 -0.55 7.97 7.65 2jxyA1 TRP 325 HA -0.06 0.05 0.30 -0.75 4.62 4.15 2jxyA1 TRP 325 HB2 -0.05 -0.05 -0.02 -0.04 3.23 3.07 2jxyA1 TRP 325 HB3 -0.10 0.02 -0.20 -0.04 3.23 2.90 2jxyA1 TRP 325 HD1 -0.08 0.08 -0.15 -0.04 7.22 7.03 2jxyA1 TRP 325 HE1 -0.10 -0.08 -0.25 -0.04 10.20 9.73 2jxyA1 TRP 325 HE3 0.01 0.01 -0.08 -0.04 7.59 7.48 2jxyA1 TRP 325 HZ2 -0.17 -0.06 -0.17 -0.04 7.44 7.00 2jxyA1 TRP 325 HZ3 0.01 -0.02 -0.13 -0.04 7.13 6.96 2jxyA1 TRP 325 HH2 -0.30 -0.05 -0.15 -0.04 7.19 6.64 2jxyA1 PRO 326 HA 0.04 0.20 0.53 -0.51 4.44 4.69 2jxyA1 PRO 326 HB2 0.03 -0.06 0.14 -0.04 2.28 2.35 2jxyA1 PRO 326 HB3 0.03 0.08 0.11 -0.04 2.02 2.19 2jxyA1 PRO 326 HG2 0.07 -0.06 0.15 -0.04 2.03 2.14 2jxyA1 PRO 326 HG3 0.03 0.07 0.12 -0.04 2.03 2.22 2jxyA1 PRO 326 HD2 0.26 -0.01 0.10 -0.04 3.68 3.99 2jxyA1 PRO 326 HD3 0.06 0.30 0.25 -0.04 3.65 4.21 2jxyA1 THR 327 H 0.05 0.16 0.05 -0.55 8.28 7.99 2jxyA1 THR 327 HA -0.01 0.07 0.41 -0.75 4.39 4.11 2jxyA1 THR 327 HB 0.06 0.08 0.16 -0.04 4.32 4.58 2jxyA1 THR 327 HG23 0.20 0.00 0.00 -0.04 1.22 1.39 2jxyA1 LEU 328 H -0.15 0.98 -0.03 -0.55 8.37 8.62 2jxyA1 LEU 328 HA -0.76 0.11 0.68 -0.75 4.35 3.62 2jxyA1 LEU 328 HB2 -0.22 -0.12 -0.57 -0.04 1.64 0.70 2jxyA1 LEU 328 HB3 -0.21 0.05 -0.20 -0.04 1.64 1.24 2jxyA1 LEU 328 HG -1.18 -0.11 -0.16 -0.04 1.64 0.14 2jxyA1 LEU 328 HD13 -0.59 0.04 -0.15 -0.04 0.93 0.19 2jxyA1 LEU 328 HD23 -0.61 -0.00 -0.05 -0.04 0.89 0.19 2jxyA1 PRO 329 HA -0.36 0.11 0.48 -0.51 4.44 4.16 2jxyA1 PRO 329 HB2 -0.41 0.09 -0.08 -0.04 2.28 1.84 2jxyA1 PRO 329 HB3 -0.58 0.02 0.01 -0.04 2.02 1.43 2jxyA1 PRO 329 HG2 -0.87 0.02 -0.18 -0.04 2.03 0.96 2jxyA1 PRO 329 HG3 -3.02 0.06 -0.09 -0.04 2.03 -1.06 2jxyA1 PRO 329 HD2 -0.96 0.04 0.05 -0.04 3.68 2.77 2jxyA1 PRO 329 HD3 -2.08 0.18 0.03 -0.04 3.65 1.74 2jxyA1 SER 330 H -0.20 0.16 0.15 -0.55 8.46 8.02 2jxyA1 SER 330 HA -0.21 0.18 1.00 -0.75 4.49 4.71 2jxyA1 SER 330 HB2 -0.10 0.03 -0.01 -0.04 3.95 3.83 2jxyA1 SER 330 HB3 -0.13 -0.02 0.13 -0.04 3.93 3.87 2jxyA1 GLY 331 H -0.13 0.34 0.28 -0.55 8.43 8.37 2jxyA1 GLY 331 HA2 -0.03 0.05 0.40 -0.51 4.01 3.92 2jxyA1 GLY 331 HA3 -0.04 0.06 0.62 -0.51 4.01 4.14 2jxyA1 ILE 332 H -0.25 -0.01 0.01 -0.55 8.25 7.45 2jxyA1 ILE 332 HA -0.12 0.28 0.38 -0.75 4.18 3.97 2jxyA1 ILE 332 HB -0.50 -0.09 -0.03 -0.04 1.89 1.22 2jxyA1 ILE 332 HG12 -0.50 0.01 -0.13 -0.04 1.49 0.83 2jxyA1 ILE 332 HG13 -0.47 -0.01 -0.10 -0.04 1.21 0.59 2jxyA1 ILE 332 HG23 -0.08 -0.06 -0.19 -0.04 0.93 0.55 2jxyA1 ILE 332 HD13 -1.84 -0.02 -0.09 -0.04 0.88 -1.11 2jxyA1 GLU 333 H 0.09 0.61 0.25 -0.55 8.60 9.00 2jxyA1 GLU 333 HA 0.08 0.20 0.74 -0.75 4.29 4.56 2jxyA1 GLU 333 HB2 0.18 -0.07 0.03 -0.04 2.09 2.19 2jxyA1 GLU 333 HB3 0.14 -0.06 0.02 -0.04 1.99 2.04 2jxyA1 GLU 333 HG2 0.12 -0.12 0.21 -0.04 2.34 2.50 2jxyA1 GLU 333 HG3 0.09 0.19 0.17 -0.04 2.34 2.75 2jxyA1 ALA 334 H 0.14 0.08 0.12 -0.55 8.40 8.20 2jxyA1 ALA 334 HA 0.06 0.24 0.78 -0.75 4.34 4.67 2jxyA1 ALA 334 HB3 -0.21 0.02 -0.24 -0.04 1.41 0.94 2jxyA1 ALA 335 H 0.12 0.19 0.20 -0.55 8.40 8.37 2jxyA1 ALA 335 HA 0.16 0.29 1.09 -0.75 4.34 5.12 2jxyA1 ALA 335 HB3 0.31 -0.03 -0.14 -0.04 1.41 1.51 2jxyA1 TYR 336 H 0.07 0.39 0.24 -0.55 8.29 8.44 2jxyA1 TYR 336 HA 0.04 0.05 0.92 -0.75 4.56 4.82 2jxyA1 TYR 336 HB2 -0.01 -0.03 0.15 -0.04 3.06 3.13 2jxyA1 TYR 336 HB3 -0.09 0.15 -0.21 -0.04 2.98 2.80 2jxyA1 TYR 336 HD2 -0.13 0.04 -0.18 -0.04 7.15 6.85 2jxyA1 TYR 336 HE2 -0.24 -0.01 -0.15 -0.04 6.85 6.41 2jxyA1 GLU 337 H 0.05 0.07 0.29 -0.55 8.60 8.47 2jxyA1 GLU 337 HA -0.12 0.10 0.81 -0.75 4.29 4.33 2jxyA1 GLU 337 HB2 -0.04 0.14 0.31 -0.04 2.09 2.45 2jxyA1 GLU 337 HB3 -0.03 -0.02 0.27 -0.04 1.99 2.17 2jxyA1 GLU 337 HG2 -0.02 -0.13 -0.28 -0.04 2.34 1.87 2jxyA1 GLU 337 HG3 -0.01 0.13 0.09 -0.04 2.34 2.52 2jxyA1 ILE 338 H -0.05 0.34 0.11 -0.55 8.25 8.09 2jxyA1 ILE 338 HA -0.19 0.21 0.87 -0.75 4.18 4.32 2jxyA1 ILE 338 HB -0.05 0.12 -0.21 -0.04 1.89 1.71 2jxyA1 ILE 338 HG12 -0.12 -0.04 -0.07 -0.04 1.49 1.21 2jxyA1 ILE 338 HG13 -0.39 0.02 -0.19 -0.04 1.21 0.62 2jxyA1 ILE 338 HG23 0.04 -0.03 0.07 -0.04 0.93 0.97 2jxyA1 ILE 338 HD13 -0.36 0.03 -0.10 -0.04 0.88 0.41 2jxyA1 GLU 339 H -0.12 0.26 0.02 -0.55 8.60 8.21 2jxyA1 GLU 339 HA -0.05 0.01 0.55 -0.75 4.29 4.04 2jxyA1 GLU 339 HB2 -0.04 0.01 0.16 -0.04 2.09 2.17 2jxyA1 GLU 339 HB3 -0.05 0.05 0.26 -0.04 1.99 2.20 2jxyA1 GLU 339 HG2 -0.03 0.04 0.01 -0.04 2.34 2.32 2jxyA1 GLU 339 HG3 -0.03 -0.05 0.08 -0.04 2.34 2.30 2jxyA1 ALA 340 H -0.06 0.16 0.37 -0.55 8.40 8.33 2jxyA1 ALA 340 HA -0.03 0.18 0.64 -0.75 4.34 4.38 2jxyA1 ALA 340 HB3 -0.06 0.03 -0.09 -0.04 1.41 1.24 2jxyA1 ARG 341 H -0.03 0.18 0.20 -0.55 8.46 8.25 2jxyA1 ARG 341 HA -0.01 0.29 0.96 -0.75 4.34 4.82 2jxyA1 ARG 341 HB2 -0.00 -0.00 -0.01 -0.04 1.90 1.85 2jxyA1 ARG 341 HB3 -0.00 0.06 0.14 -0.04 1.80 1.95 2jxyA1 ARG 341 HG2 -0.00 -0.06 -0.25 -0.04 1.67 1.31 2jxyA1 ARG 341 HG3 0.01 -0.01 -0.01 -0.04 1.67 1.62 2jxyA1 ARG 341 HD2 0.03 0.02 -0.04 -0.04 3.22 3.19 2jxyA1 ARG 341 HD3 0.02 0.02 -0.00 -0.04 3.22 3.22 2jxyA1 ASN 342 H -0.03 -0.11 0.07 -0.55 8.53 7.91 2jxyA1 ASN 342 HA -0.03 -0.02 0.41 -0.75 4.76 4.36 2jxyA1 ASN 342 HB2 -0.02 -0.00 -0.12 -0.04 2.88 2.69 2jxyA1 ASN 342 HB3 -0.03 0.23 0.25 -0.04 2.79 3.20 2jxyA1 ASN 342 HD21 -0.03 0.04 0.14 -0.04 7.03 7.15 2jxyA1 ASN 342 HD22 -0.03 -0.03 0.02 -0.04 7.74 7.65 2jxyA1 GLN 343 H -0.04 0.11 0.19 -0.55 8.47 8.19 2jxyA1 GLN 343 HA -0.07 0.24 0.97 -0.75 4.36 4.74 2jxyA1 GLN 343 HB2 -0.02 -0.08 -0.12 -0.04 2.15 1.88 2jxyA1 GLN 343 HB3 -0.06 -0.02 0.01 -0.04 2.02 1.92 2jxyA1 GLN 343 HG2 -0.27 0.10 0.20 -0.04 2.40 2.39 2jxyA1 GLN 343 HG3 -0.11 0.02 0.34 -0.04 2.39 2.60 2jxyA1 GLN 343 HE21 -0.13 0.06 -0.06 -0.04 6.97 6.79 2jxyA1 GLN 343 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.60 2jxyA1 VAL 344 H -0.24 0.55 0.29 -0.55 8.24 8.29 2jxyA1 VAL 344 HA -0.10 0.07 0.74 -0.75 4.13 4.09 2jxyA1 VAL 344 HB -0.04 -0.05 -0.11 -0.04 2.12 1.88 2jxyA1 VAL 344 HG13 -0.10 -0.02 -0.22 -0.04 0.97 0.60 2jxyA1 VAL 344 HG23 -0.02 0.03 -0.07 -0.04 0.95 0.85 2jxyA1 PHE 345 H -0.10 0.27 0.14 -0.55 8.34 8.10 2jxyA1 PHE 345 HA -0.03 0.18 0.99 -0.75 4.62 5.02 2jxyA1 PHE 345 HB2 -0.92 0.20 0.17 -0.04 3.15 2.55 2jxyA1 PHE 345 HB3 0.06 0.02 -0.03 -0.04 3.06 3.06 2jxyA1 PHE 345 HD2 -0.14 0.01 -0.12 -0.04 7.28 6.99 2jxyA1 PHE 345 HE2 0.01 -0.02 -0.09 -0.04 7.38 7.23 2jxyA1 PHE 345 HZ 0.03 0.01 -0.06 -0.04 7.32 7.26 2jxyA1 LEU 346 H 0.18 0.36 0.16 -0.55 8.37 8.52 2jxyA1 LEU 346 HA 0.09 0.17 1.03 -0.75 4.35 4.88 2jxyA1 LEU 346 HB2 -0.20 -0.02 0.04 -0.04 1.64 1.42 2jxyA1 LEU 346 HB3 -0.27 0.08 -0.08 -0.04 1.64 1.34 2jxyA1 LEU 346 HG -0.73 0.05 -0.14 -0.04 1.64 0.78 2jxyA1 LEU 346 HD13 -0.10 0.04 -0.05 -0.04 0.93 0.78 2jxyA1 LEU 346 HD23 -0.44 -0.01 -0.39 -0.04 0.89 0.01 2jxyA1 PHE 347 H 0.31 0.35 0.23 -0.55 8.34 8.67 2jxyA1 PHE 347 HA 0.21 0.20 0.93 -0.75 4.62 5.22 2jxyA1 PHE 347 HB2 0.05 0.14 0.32 -0.04 3.15 3.62 2jxyA1 PHE 347 HB3 0.05 -0.01 0.06 -0.04 3.06 3.12 2jxyA1 PHE 347 HD2 0.08 -0.07 -0.21 -0.04 7.28 7.04 2jxyA1 PHE 347 HE2 -0.12 -0.01 -0.14 -0.04 7.38 7.07 2jxyA1 PHE 347 HZ -0.40 0.01 -0.13 -0.04 7.32 6.76 2jxyA1 LYS 348 H 0.14 0.66 0.29 -0.55 8.42 8.96 2jxyA1 LYS 348 HA 0.08 0.02 0.61 -0.75 4.32 4.28 2jxyA1 LYS 348 HB2 -0.08 -0.05 -0.56 -0.04 1.87 1.14 2jxyA1 LYS 348 HB3 0.03 -0.01 -0.09 -0.04 1.79 1.68 2jxyA1 LYS 348 HG2 -0.04 0.21 -0.22 -0.04 1.46 1.37 2jxyA1 LYS 348 HG3 -0.17 -0.09 -0.57 -0.04 1.46 0.59 2jxyA1 LYS 348 HD2 -0.08 -0.08 -0.07 -0.04 1.69 1.41 2jxyA1 LYS 348 HD3 0.03 -0.06 -0.27 -0.04 1.68 1.34 2jxyA1 LYS 348 HE2 0.02 -0.12 0.05 -0.04 2.99 2.89 2jxyA1 LYS 348 HE3 -0.03 0.17 0.14 -0.04 2.99 3.22 2jxyA1 ASP 349 H 0.09 0.13 0.18 -0.55 8.40 8.25 2jxyA1 ASP 349 HA 0.09 0.04 0.36 -0.75 4.63 4.36 2jxyA1 ASP 349 HB2 0.08 0.01 -0.25 -0.04 2.71 2.51 2jxyA1 ASP 349 HB3 0.09 0.09 0.22 -0.04 2.70 3.05 2jxyA1 ASP 350 H 0.06 0.13 0.17 -0.55 8.40 8.21 2jxyA1 ASP 350 HA 0.09 0.12 0.71 -0.75 4.63 4.80 2jxyA1 ASP 350 HB2 0.05 -0.01 0.20 -0.04 2.71 2.90 2jxyA1 ASP 350 HB3 -0.01 0.04 0.28 -0.04 2.70 2.96 2jxyA1 LYS 351 H 0.05 0.60 -0.66 -0.55 8.42 7.86 2jxyA1 LYS 351 HA -0.24 0.04 0.73 -0.75 4.32 4.10 2jxyA1 LYS 351 HB2 0.03 -0.05 -0.05 -0.04 1.87 1.76 2jxyA1 LYS 351 HB3 -0.55 0.05 0.07 -0.04 1.79 1.32 2jxyA1 LYS 351 HG2 -0.22 0.15 0.18 -0.04 1.46 1.53 2jxyA1 LYS 351 HG3 -0.07 -0.26 -0.64 -0.04 1.46 0.45 2jxyA1 LYS 351 HD2 -0.28 -0.07 -0.08 -0.04 1.69 1.22 2jxyA1 LYS 351 HD3 -0.19 0.07 -0.08 -0.04 1.68 1.44 2jxyA1 LYS 351 HE2 -0.03 -0.06 -0.06 -0.04 2.99 2.79 2jxyA1 LYS 351 HE3 0.05 -0.04 -0.08 -0.04 2.99 2.88 2jxyA1 TYR 352 H -0.85 0.35 0.10 -0.55 8.29 7.34 2jxyA1 TYR 352 HA 0.19 0.18 0.95 -0.75 4.56 5.13 2jxyA1 TYR 352 HB2 -0.10 0.08 -0.03 -0.04 3.06 2.97 2jxyA1 TYR 352 HB3 -0.74 -0.05 -0.17 -0.04 2.98 1.98 2jxyA1 TYR 352 HD2 -0.12 -0.00 -0.35 -0.04 7.15 6.64 2jxyA1 TYR 352 HE2 -0.05 -0.01 -0.52 -0.04 6.85 6.23 2jxyA1 TRP 353 H 0.60 0.45 0.32 -0.55 7.97 8.79 2jxyA1 TRP 353 HA 0.04 0.29 0.94 -0.75 4.62 5.12 2jxyA1 TRP 353 HB2 -0.10 -0.03 0.11 -0.04 3.23 3.16 2jxyA1 TRP 353 HB3 -0.10 -0.04 0.03 -0.04 3.23 3.09 2jxyA1 TRP 353 HD1 -0.06 0.14 -0.04 -0.04 7.22 7.22 2jxyA1 TRP 353 HE1 -0.04 -0.09 -0.13 -0.04 10.20 9.90 2jxyA1 TRP 353 HE3 -0.07 -0.06 -0.12 -0.04 7.59 7.29 2jxyA1 TRP 353 HZ2 -0.06 -0.04 -0.13 -0.04 7.44 7.17 2jxyA1 TRP 353 HZ3 -0.09 0.18 -0.26 -0.04 7.13 6.92 2jxyA1 TRP 353 HH2 -0.08 -0.01 -0.12 -0.04 7.19 6.95 2jxyA1 LEU 354 H 0.16 0.25 0.14 -0.55 8.37 8.38 2jxyA1 LEU 354 HA -0.33 0.19 1.06 -0.75 4.35 4.52 2jxyA1 LEU 354 HB2 0.13 0.05 -0.06 -0.04 1.64 1.71 2jxyA1 LEU 354 HB3 0.17 0.00 0.16 -0.04 1.64 1.93 2jxyA1 LEU 354 HG -0.27 0.09 -0.24 -0.04 1.64 1.19 2jxyA1 LEU 354 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.85 2jxyA1 LEU 354 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.85 2jxyA1 ILE 355 H -0.32 0.49 0.18 -0.55 8.25 8.05 2jxyA1 ILE 355 HA -0.06 0.06 0.30 -0.75 4.18 3.72 2jxyA1 ILE 355 HB -0.17 0.05 0.06 -0.04 1.89 1.79 2jxyA1 ILE 355 HG12 -0.26 -0.03 -0.23 -0.04 1.49 0.93 2jxyA1 ILE 355 HG13 -0.04 0.05 -0.23 -0.04 1.21 0.95 2jxyA1 ILE 355 HG23 0.07 -0.05 -0.27 -0.04 0.93 0.64 2jxyA1 ILE 355 HD13 -0.18 0.01 -0.29 -0.04 0.88 0.38 2jxyA1 SER 356 H -0.05 1.01 0.25 -0.55 8.46 9.13 2jxyA1 SER 356 HA -0.07 0.11 1.02 -0.75 4.49 4.80 2jxyA1 SER 356 HB2 -0.09 0.01 -0.07 -0.04 3.95 3.76 2jxyA1 SER 356 HB3 -0.09 0.09 0.19 -0.04 3.93 4.09 2jxyA1 ASN 357 H -0.04 0.24 0.17 -0.55 8.53 8.35 2jxyA1 ASN 357 HA -0.03 0.05 0.35 -0.75 4.76 4.38 2jxyA1 ASN 357 HB2 -0.03 0.25 0.14 -0.04 2.88 3.20 2jxyA1 ASN 357 HB3 -0.03 -0.01 0.18 -0.04 2.79 2.89 2jxyA1 ASN 357 HD21 -0.03 0.06 -0.08 -0.04 7.03 6.94 2jxyA1 ASN 357 HD22 -0.03 -0.01 -0.05 -0.04 7.74 7.62 2jxyA1 LEU 358 H -0.01 0.03 -0.19 -0.55 8.37 7.66 2jxyA1 LEU 358 HA 0.05 -0.06 0.14 -0.75 4.35 3.73 2jxyA1 LEU 358 HB2 -0.06 0.19 0.10 -0.04 1.64 1.83 2jxyA1 LEU 358 HB3 -0.11 -0.03 0.07 -0.04 1.64 1.54 2jxyA1 LEU 358 HG -0.04 -0.11 -0.20 -0.04 1.64 1.25 2jxyA1 LEU 358 HD13 -0.05 0.01 -0.16 -0.04 0.93 0.69 2jxyA1 LEU 358 HD23 -0.09 -0.01 -0.07 -0.04 0.89 0.68 2jxyA1 ARG 359 H 0.04 -0.08 -0.54 -0.55 8.46 7.33 2jxyA1 ARG 359 HA 0.12 0.11 0.47 -0.75 4.34 4.30 2jxyA1 ARG 359 HB2 -0.00 0.16 -0.37 -0.04 1.90 1.65 2jxyA1 ARG 359 HB3 -0.01 -0.03 -0.06 -0.04 1.80 1.66 2jxyA1 ARG 359 HG2 -0.00 -0.06 -0.01 -0.04 1.67 1.56 2jxyA1 ARG 359 HG3 0.03 -0.02 0.03 -0.04 1.67 1.67 2jxyA1 ARG 359 HD2 0.03 0.02 0.27 -0.04 3.22 3.51 2jxyA1 ARG 359 HD3 -0.01 0.10 0.06 -0.04 3.22 3.33 2jxyA1 PRO 360 HA -0.01 0.06 0.45 -0.51 4.44 4.43 2jxyA1 PRO 360 HB2 0.15 0.22 0.01 -0.04 2.28 2.62 2jxyA1 PRO 360 HB3 -0.05 -0.13 -0.08 -0.04 2.02 1.72 2jxyA1 PRO 360 HG2 0.04 0.06 -0.07 -0.04 2.03 2.02 2jxyA1 PRO 360 HG3 -0.07 -0.04 -0.21 -0.04 2.03 1.67 2jxyA1 PRO 360 HD2 0.13 0.11 0.11 -0.04 3.68 3.98 2jxyA1 PRO 360 HD3 0.32 0.09 -0.02 -0.04 3.65 3.99 2jxyA1 GLU 361 H -0.13 0.48 0.34 -0.55 8.60 8.74 2jxyA1 GLU 361 HA -0.24 0.07 0.35 -0.75 4.29 3.72 2jxyA1 GLU 361 HB2 -0.90 -0.14 0.17 -0.04 2.09 1.19 2jxyA1 GLU 361 HB3 -1.44 0.09 -0.03 -0.04 1.99 0.56 2jxyA1 GLU 361 HG2 -0.28 0.08 0.22 -0.04 2.34 2.32 2jxyA1 GLU 361 HG3 -0.49 -0.06 0.11 -0.04 2.34 1.86 2jxyA1 PRO 362 HA 0.05 0.05 0.61 -0.51 4.44 4.64 2jxyA1 PRO 362 HB2 0.00 -0.00 0.01 -0.04 2.28 2.25 2jxyA1 PRO 362 HB3 0.01 0.01 0.12 -0.04 2.02 2.12 2jxyA1 PRO 362 HG2 -0.04 0.01 0.09 -0.04 2.03 2.05 2jxyA1 PRO 362 HG3 -0.03 0.03 0.07 -0.04 2.03 2.06 2jxyA1 PRO 362 HD2 -0.17 0.06 0.19 -0.04 3.68 3.72 2jxyA1 PRO 362 HD3 -0.10 0.14 0.11 -0.04 3.65 3.77 2jxyA1 ASN 363 H 0.09 0.09 0.16 -0.55 8.53 8.33 2jxyA1 ASN 363 HA 0.04 -0.03 0.35 -0.75 4.76 4.38 2jxyA1 ASN 363 HB2 0.03 -0.07 -0.26 -0.04 2.88 2.54 2jxyA1 ASN 363 HB3 0.05 0.14 0.35 -0.04 2.79 3.30 2jxyA1 ASN 363 HD21 0.01 -0.01 -0.01 -0.04 7.03 6.99 2jxyA1 ASN 363 HD22 0.00 -0.02 0.01 -0.04 7.74 7.70 2jxyA1 TYR 364 H -0.02 0.08 -0.09 -0.55 8.29 7.71 2jxyA1 TYR 364 HA -0.24 0.22 0.79 -0.75 4.56 4.57 2jxyA1 TYR 364 HB2 -0.19 0.29 -0.16 -0.04 3.06 2.96 2jxyA1 TYR 364 HB3 -0.49 -0.08 0.28 -0.04 2.98 2.65 2jxyA1 TYR 364 HD2 -0.12 0.14 -0.06 -0.04 7.15 7.07 2jxyA1 TYR 364 HE2 -0.03 -0.01 0.00 -0.04 6.85 6.77 2jxyA1 PRO 365 HA -0.79 0.13 0.49 -0.51 4.44 3.76 2jxyA1 PRO 365 HB2 -0.22 0.03 0.19 -0.04 2.28 2.24 2jxyA1 PRO 365 HB3 -0.18 -0.00 0.07 -0.04 2.02 1.87 2jxyA1 PRO 365 HG2 -0.15 0.05 -0.01 -0.04 2.03 1.87 2jxyA1 PRO 365 HG3 -0.09 0.00 -0.01 -0.04 2.03 1.89 2jxyA1 PRO 365 HD2 -0.18 0.21 -0.20 -0.04 3.68 3.47 2jxyA1 PRO 365 HD3 -0.10 -0.10 -0.44 -0.04 3.65 2.97 2jxyA1 LYS 366 H -0.80 0.67 -0.29 -0.55 8.42 7.44 2jxyA1 LYS 366 HA -0.46 0.05 0.39 -0.75 4.32 3.55 2jxyA1 LYS 366 HB2 -1.00 0.23 0.13 -0.04 1.87 1.19 2jxyA1 LYS 366 HB3 -1.32 -0.06 -0.03 -0.04 1.79 0.33 2jxyA1 LYS 366 HG2 -0.40 0.01 -0.01 -0.04 1.46 1.01 2jxyA1 LYS 366 HG3 -0.33 -0.02 0.02 -0.04 1.46 1.10 2jxyA1 LYS 366 HD2 -0.47 0.02 -0.08 -0.04 1.69 1.12 2jxyA1 LYS 366 HD3 -0.54 -0.14 -0.35 -0.04 1.68 0.61 2jxyA1 LYS 366 HE2 -1.34 0.05 0.02 -0.04 2.99 1.68 2jxyA1 LYS 366 HE3 -1.06 0.11 0.02 -0.04 2.99 2.02 2jxyA1 SER 367 H -0.26 0.20 0.17 -0.55 8.46 8.02 2jxyA1 SER 367 HA -0.19 0.29 1.02 -0.75 4.49 4.85 2jxyA1 SER 367 HB2 -0.16 0.18 0.03 -0.04 3.95 3.95 2jxyA1 SER 367 HB3 -0.09 -0.06 0.12 -0.04 3.93 3.86 2jxyA1 ILE 368 H 0.15 0.27 -0.10 -0.55 8.25 8.02 2jxyA1 ILE 368 HA 0.24 0.13 0.21 -0.75 4.18 4.00 2jxyA1 ILE 368 HB 0.18 -0.07 -0.10 -0.04 1.89 1.86 2jxyA1 ILE 368 HG12 0.15 0.01 0.04 -0.04 1.49 1.65 2jxyA1 ILE 368 HG13 0.29 -0.03 -0.08 -0.04 1.21 1.34 2jxyA1 ILE 368 HG23 -0.02 0.04 -0.12 -0.04 0.93 0.80 2jxyA1 ILE 368 HD13 0.23 0.07 -0.16 -0.04 0.88 0.98 2jxyA1 HIS 369 H 0.16 0.15 -0.36 -0.55 8.41 7.82 2jxyA1 HIS 369 HA 0.09 -0.02 0.32 -0.75 4.63 4.27 2jxyA1 HIS 369 HB2 -0.26 0.01 0.08 -0.04 3.26 3.05 2jxyA1 HIS 369 HB3 -0.13 0.01 -0.01 -0.04 3.20 3.04 2jxyA1 HIS 369 HD2 -0.14 0.02 -0.27 -0.04 6.97 6.53 2jxyA1 HIS 369 HE1 -0.12 0.01 -0.00 -0.04 7.75 7.59 2jxyA1 SER 370 H 0.11 0.87 -0.55 -0.55 8.46 8.35 2jxyA1 SER 370 HA -0.11 -0.03 0.31 -0.75 4.49 3.91 2jxyA1 SER 370 HB2 0.18 -0.00 -0.03 -0.04 3.95 4.05 2jxyA1 SER 370 HB3 0.05 -0.04 0.07 -0.04 3.93 3.97 2jxyA1 PHE 371 H 0.09 0.82 -0.47 -0.55 8.34 8.23 2jxyA1 PHE 371 HA -0.03 0.03 0.27 -0.75 4.62 4.14 2jxyA1 PHE 371 HB2 0.04 -0.09 -0.53 -0.04 3.15 2.53 2jxyA1 PHE 371 HB3 0.08 -0.08 0.18 -0.04 3.06 3.20 2jxyA1 PHE 371 HD2 0.00 -0.08 0.04 -0.04 7.28 7.21 2jxyA1 PHE 371 HE2 -0.01 -0.06 0.04 -0.04 7.38 7.31 2jxyA1 PHE 371 HZ -0.01 -0.06 0.04 -0.04 7.32 7.24 2jxyA1 GLY 372 H 0.12 0.18 -0.12 -0.55 8.43 8.07 2jxyA1 GLY 372 HA2 0.16 0.07 0.37 -0.51 4.01 4.10 2jxyA1 GLY 372 HA3 0.18 -0.01 0.24 -0.51 4.01 3.91 2jxyA1 PHE 373 H 0.27 0.05 -0.30 -0.55 8.34 7.81 2jxyA1 PHE 373 HA 0.13 -0.06 0.21 -0.75 4.62 4.14 2jxyA1 PHE 373 HB2 0.11 -0.10 -0.01 -0.04 3.15 3.10 2jxyA1 PHE 373 HB3 0.04 0.04 0.09 -0.04 3.06 3.19 2jxyA1 PHE 373 HD2 0.05 0.08 -0.06 -0.04 7.28 7.31 2jxyA1 PHE 373 HE2 -0.09 0.06 -0.04 -0.04 7.38 7.26 2jxyA1 PHE 373 HZ -0.57 -0.02 0.09 -0.04 7.32 6.79 2jxyA1 PRO 374 HA -0.15 0.17 0.58 -0.51 4.44 4.52 2jxyA1 PRO 374 HB2 -0.30 -0.03 0.12 -0.04 2.28 2.02 2jxyA1 PRO 374 HB3 -0.42 0.07 0.14 -0.04 2.02 1.77 2jxyA1 PRO 374 HG2 -0.28 -0.13 0.11 -0.04 2.03 1.70 2jxyA1 PRO 374 HG3 -1.26 0.08 0.07 -0.04 2.03 0.88 2jxyA1 PRO 374 HD2 -0.06 -0.15 0.08 -0.04 3.68 3.51 2jxyA1 PRO 374 HD3 -0.02 0.16 -0.15 -0.04 3.65 3.59 2jxyA1 ASN 375 H -0.18 0.00 0.06 -0.55 8.53 7.87 2jxyA1 ASN 375 HA -0.17 0.26 0.79 -0.75 4.76 4.89 2jxyA1 ASN 375 HB2 0.10 -0.07 0.15 -0.04 2.88 3.02 2jxyA1 ASN 375 HB3 0.20 0.05 0.04 -0.04 2.79 3.04 2jxyA1 ASN 375 HD21 0.13 -0.03 0.00 -0.04 7.03 7.09 2jxyA1 ASN 375 HD22 0.07 0.02 -0.02 -0.04 7.74 7.78 2jxyA1 PHE 376 H 0.03 0.07 -0.01 -0.55 8.34 7.87 2jxyA1 PHE 376 HA -0.32 0.25 0.67 -0.75 4.62 4.47 2jxyA1 PHE 376 HB2 0.04 -0.05 0.03 -0.04 3.15 3.12 2jxyA1 PHE 376 HB3 0.10 0.01 0.19 -0.04 3.06 3.32 2jxyA1 PHE 376 HD2 0.15 -0.06 -0.12 -0.04 7.28 7.21 2jxyA1 PHE 376 HE2 0.12 -0.02 -0.02 -0.04 7.38 7.42 2jxyA1 PHE 376 HZ 0.11 -0.02 -0.00 -0.04 7.32 7.36 2jxyA1 VAL 377 H -0.55 0.09 -0.09 -0.55 8.24 7.14 2jxyA1 VAL 377 HA 0.20 0.17 0.68 -0.75 4.13 4.42 2jxyA1 VAL 377 HB 0.43 -0.06 0.02 -0.04 2.12 2.47 2jxyA1 VAL 377 HG13 0.32 0.02 -0.22 -0.04 0.97 1.05 2jxyA1 VAL 377 HG23 0.27 0.01 -0.06 -0.04 0.95 1.13 2jxyA1 LYS 378 H 0.20 0.08 0.04 -0.55 8.42 8.19 2jxyA1 LYS 378 HA 0.22 0.03 0.28 -0.75 4.32 4.10 2jxyA1 LYS 378 HB2 0.16 -0.07 -0.09 -0.04 1.87 1.83 2jxyA1 LYS 378 HB3 0.26 0.22 0.15 -0.04 1.79 2.38 2jxyA1 LYS 378 HG2 0.19 -0.17 -0.22 -0.04 1.46 1.21 2jxyA1 LYS 378 HG3 0.15 0.01 -0.14 -0.04 1.46 1.44 2jxyA1 LYS 378 HD2 0.39 0.13 -0.49 -0.04 1.69 1.68 2jxyA1 LYS 378 HD3 0.24 0.05 -0.16 -0.04 1.68 1.78 2jxyA1 LYS 378 HE2 0.16 -0.06 -0.07 -0.04 2.99 2.98 2jxyA1 LYS 378 HE3 0.24 0.01 -0.07 -0.04 2.99 3.13 2jxyA1 LYS 379 H 0.14 0.15 0.13 -0.55 8.42 8.28 2jxyA1 LYS 379 HA 0.13 0.19 1.03 -0.75 4.32 4.92 2jxyA1 LYS 379 HB2 0.08 0.13 0.08 -0.04 1.87 2.12 2jxyA1 LYS 379 HB3 0.09 -0.02 -0.02 -0.04 1.79 1.80 2jxyA1 LYS 379 HG2 0.09 -0.11 0.22 -0.04 1.46 1.62 2jxyA1 LYS 379 HG3 0.07 0.05 0.03 -0.04 1.46 1.57 2jxyA1 LYS 379 HD2 0.08 -0.01 -0.00 -0.04 1.69 1.72 2jxyA1 LYS 379 HD3 0.08 0.00 0.02 -0.04 1.68 1.74 2jxyA1 LYS 379 HE2 0.05 -0.01 0.01 -0.04 2.99 3.00 2jxyA1 LYS 379 HE3 0.06 0.06 0.01 -0.04 2.99 3.07 2jxyA1 ILE 380 H 0.13 0.15 0.11 -0.55 8.25 8.09 2jxyA1 ILE 380 HA 0.03 0.17 0.92 -0.75 4.18 4.54 2jxyA1 ILE 380 HB 0.03 -0.02 -0.06 -0.04 1.89 1.80 2jxyA1 ILE 380 HG12 0.05 0.01 -0.14 -0.04 1.49 1.36 2jxyA1 ILE 380 HG13 0.14 -0.12 -0.36 -0.04 1.21 0.83 2jxyA1 ILE 380 HG23 -0.11 0.03 0.01 -0.04 0.93 0.82 2jxyA1 ILE 380 HD13 -0.05 0.00 -0.14 -0.04 0.88 0.65 2jxyA1 ASP 381 H 0.05 0.45 0.45 -0.55 8.40 8.80 2jxyA1 ASP 381 HA 0.10 0.18 0.91 -0.75 4.63 5.06 2jxyA1 ASP 381 HB2 0.18 -0.05 0.33 -0.04 2.71 3.13 2jxyA1 ASP 381 HB3 0.23 0.29 0.21 -0.04 2.70 3.39 2jxyA1 ALA 382 H 0.00 -0.00 0.40 -0.55 8.40 8.25 2jxyA1 ALA 382 HA -0.02 0.11 0.70 -0.75 4.34 4.37 2jxyA1 ALA 382 HB3 0.07 0.10 -0.04 -0.04 1.41 1.49 2jxyA1 ALA 383 H -0.14 0.35 0.22 -0.55 8.40 8.28 2jxyA1 ALA 383 HA -0.28 0.26 0.80 -0.75 4.34 4.37 2jxyA1 ALA 383 HB3 -0.52 -0.00 -0.14 -0.04 1.41 0.71 2jxyA1 VAL 384 H -0.48 0.46 0.28 -0.55 8.24 7.95 2jxyA1 VAL 384 HA -0.00 0.18 0.91 -0.75 4.13 4.46 2jxyA1 VAL 384 HB -0.02 0.13 -0.25 -0.04 2.12 1.94 2jxyA1 VAL 384 HG13 -0.23 0.00 -0.13 -0.04 0.97 0.57 2jxyA1 VAL 384 HG23 0.22 -0.02 -0.09 -0.04 0.95 1.03 2jxyA1 PHE 385 H 0.24 0.19 0.19 -0.55 8.34 8.41 2jxyA1 PHE 385 HA -0.17 0.24 1.06 -0.75 4.62 4.99 2jxyA1 PHE 385 HB2 0.04 0.04 -0.10 -0.04 3.15 3.09 2jxyA1 PHE 385 HB3 0.10 0.02 0.14 -0.04 3.06 3.28 2jxyA1 PHE 385 HD2 0.05 -0.01 -0.26 -0.04 7.28 7.02 2jxyA1 PHE 385 HE2 0.10 -0.00 -0.17 -0.04 7.38 7.26 2jxyA1 PHE 385 HZ 0.18 0.04 -0.05 -0.04 7.32 7.45 2jxyA1 ASN 386 H -0.38 0.56 0.25 -0.55 8.53 8.41 2jxyA1 ASN 386 HA 0.25 0.22 0.75 -0.75 4.76 5.22 2jxyA1 ASN 386 HB2 0.15 0.14 0.13 -0.04 2.88 3.25 2jxyA1 ASN 386 HB3 0.06 -0.16 -0.04 -0.04 2.79 2.60 2jxyA1 ASN 386 HD21 0.19 -0.28 -0.08 -0.04 7.03 6.82 2jxyA1 ASN 386 HD22 0.45 0.05 -0.07 -0.04 7.74 8.13 2jxyA1 PRO 387 HA 0.20 0.12 0.56 -0.51 4.44 4.81 2jxyA1 PRO 387 HB2 0.05 0.08 0.02 -0.04 2.28 2.38 2jxyA1 PRO 387 HB3 0.19 0.07 0.12 -0.04 2.02 2.36 2jxyA1 PRO 387 HG2 -0.14 0.06 0.09 -0.04 2.03 1.99 2jxyA1 PRO 387 HG3 -0.34 0.09 0.11 -0.04 2.03 1.86 2jxyA1 PRO 387 HD2 0.20 0.04 0.24 -0.04 3.68 4.11 2jxyA1 PRO 387 HD3 0.04 0.37 0.37 -0.04 3.65 4.39 2jxyA1 ARG 388 H -0.04 0.14 -0.10 -0.55 8.46 7.91 2jxyA1 ARG 388 HA -0.24 0.23 0.66 -0.75 4.34 4.24 2jxyA1 ARG 388 HB2 -0.07 -0.02 0.08 -0.04 1.90 1.85 2jxyA1 ARG 388 HB3 -0.12 0.01 0.08 -0.04 1.80 1.73 2jxyA1 ARG 388 HG2 -0.17 0.00 0.06 -0.04 1.67 1.52 2jxyA1 ARG 388 HG3 -0.15 0.04 0.11 -0.04 1.67 1.63 2jxyA1 ARG 388 HD2 -0.03 0.04 -0.01 -0.04 3.22 3.18 2jxyA1 ARG 388 HD3 -0.06 -0.02 -0.01 -0.04 3.22 3.09 2jxyA1 PHE 389 H -0.55 0.02 -0.86 -0.55 8.34 6.40 2jxyA1 PHE 389 HA -0.45 0.19 0.60 -0.75 4.62 4.20 2jxyA1 PHE 389 HB2 -0.16 -0.05 -0.38 -0.04 3.15 2.52 2jxyA1 PHE 389 HB3 -0.20 -0.09 -0.01 -0.04 3.06 2.72 2jxyA1 PHE 389 HD2 -0.05 -0.02 -0.14 -0.04 7.28 7.03 2jxyA1 PHE 389 HE2 -0.01 0.00 -0.06 -0.04 7.38 7.27 2jxyA1 PHE 389 HZ -0.01 0.01 -0.05 -0.04 7.32 7.23 2jxyA1 TYR 390 H -0.38 0.52 0.17 -0.55 8.29 8.05 2jxyA1 TYR 390 HA -0.12 0.07 0.36 -0.75 4.56 4.12 2jxyA1 TYR 390 HB2 0.10 0.11 0.44 -0.04 3.06 3.67 2jxyA1 TYR 390 HB3 0.12 -0.05 0.20 -0.04 2.98 3.21 2jxyA1 TYR 390 HD2 0.08 0.05 -0.03 -0.04 7.15 7.21 2jxyA1 TYR 390 HE2 0.01 0.03 -0.02 -0.04 6.85 6.83 2jxyA1 ARG 391 H -0.22 0.18 0.05 -0.55 8.46 7.91 2jxyA1 ARG 391 HA 0.05 0.11 0.99 -0.75 4.34 4.73 2jxyA1 ARG 391 HB2 -0.44 -0.03 -0.13 -0.04 1.90 1.25 2jxyA1 ARG 391 HB3 -0.18 0.05 -0.20 -0.04 1.80 1.42 2jxyA1 ARG 391 HG2 0.08 -0.16 0.04 -0.04 1.67 1.59 2jxyA1 ARG 391 HG3 0.30 0.15 -0.36 -0.04 1.67 1.72 2jxyA1 ARG 391 HD2 -0.17 0.01 -0.19 -0.04 3.22 2.83 2jxyA1 ARG 391 HD3 -0.07 -0.04 -0.24 -0.04 3.22 2.83 2jxyA1 THR 392 H 0.01 0.59 0.23 -0.55 8.28 8.56 2jxyA1 THR 392 HA -0.36 0.25 1.17 -0.75 4.39 4.69 2jxyA1 THR 392 HB -0.03 0.01 0.06 -0.04 4.32 4.32 2jxyA1 THR 392 HG23 -0.22 0.01 -0.23 -0.04 1.22 0.74 2jxyA1 TYR 393 H -1.12 0.36 0.29 -0.55 8.29 7.27 2jxyA1 TYR 393 HA -0.77 0.04 0.89 -0.75 4.56 3.97 2jxyA1 TYR 393 HB2 0.07 0.10 0.09 -0.04 3.06 3.28 2jxyA1 TYR 393 HB3 -0.05 -0.01 0.16 -0.04 2.98 3.05 2jxyA1 TYR 393 HD2 -0.20 -0.03 -0.24 -0.04 7.15 6.65 2jxyA1 TYR 393 HE2 -0.12 -0.03 -0.09 -0.04 6.85 6.56 2jxyA1 PHE 394 H -0.22 0.20 0.17 -0.55 8.34 7.94 2jxyA1 PHE 394 HA -0.59 0.29 1.03 -0.75 4.62 4.60 2jxyA1 PHE 394 HB2 -0.04 -0.06 -0.08 -0.04 3.15 2.93 2jxyA1 PHE 394 HB3 -0.22 0.11 0.16 -0.04 3.06 3.06 2jxyA1 PHE 394 HD2 -0.08 0.09 -0.24 -0.04 7.28 7.01 2jxyA1 PHE 394 HE2 -0.22 0.01 -0.21 -0.04 7.38 6.92 2jxyA1 PHE 394 HZ -0.28 0.03 -0.15 -0.04 7.32 6.89 2jxyA1 PHE 395 H -0.12 0.31 0.37 -0.55 8.34 8.34 2jxyA1 PHE 395 HA -0.06 0.51 1.18 -0.75 4.62 5.49 2jxyA1 PHE 395 HB2 0.00 -0.05 0.25 -0.04 3.15 3.32 2jxyA1 PHE 395 HB3 -0.01 0.03 0.06 -0.04 3.06 3.09 2jxyA1 PHE 395 HD2 0.04 0.19 -0.14 -0.04 7.28 7.33 2jxyA1 PHE 395 HE2 -0.07 0.01 -0.21 -0.04 7.38 7.06 2jxyA1 PHE 395 HZ 0.23 -0.02 -0.19 -0.04 7.32 7.30 2jxyA1 VAL 396 H -0.16 0.30 0.16 -0.55 8.24 7.99 2jxyA1 VAL 396 HA -0.11 0.25 1.05 -0.75 4.13 4.57 2jxyA1 VAL 396 HB -0.53 -0.01 0.21 -0.04 2.12 1.74 2jxyA1 VAL 396 HG13 -0.18 0.03 0.05 -0.04 0.97 0.84 2jxyA1 VAL 396 HG23 -1.16 0.02 -0.19 -0.04 0.95 -0.43 2jxyA1 ASP 397 H 0.02 0.26 -0.10 -0.55 8.40 8.03 2jxyA1 ASP 397 HA 0.01 0.07 0.41 -0.75 4.63 4.37 2jxyA1 ASP 397 HB2 -0.02 0.02 -0.39 -0.04 2.71 2.28 2jxyA1 ASP 397 HB3 -0.01 0.02 0.28 -0.04 2.70 2.95 2jxyA1 ASN 398 H -0.04 0.63 -0.03 -0.55 8.53 8.54 2jxyA1 ASN 398 HA -0.04 0.29 0.72 -0.75 4.76 4.98 2jxyA1 ASN 398 HB2 -0.02 0.05 -0.10 -0.04 2.88 2.77 2jxyA1 ASN 398 HB3 -0.01 0.00 0.13 -0.04 2.79 2.87 2jxyA1 ASN 398 HD21 -0.03 0.16 0.10 -0.04 7.03 7.21 2jxyA1 ASN 398 HD22 -0.03 -0.12 0.08 -0.04 7.74 7.64 2jxyA1 GLN 399 H -0.04 0.05 -0.01 -0.55 8.47 7.92 2jxyA1 GLN 399 HA 0.03 0.46 0.93 -0.75 4.36 5.03 2jxyA1 GLN 399 HB2 -0.39 -0.16 0.10 -0.04 2.15 1.65 2jxyA1 GLN 399 HB3 -0.21 0.06 0.02 -0.04 2.02 1.85 2jxyA1 GLN 399 HG2 -0.02 0.09 -0.60 -0.04 2.40 1.83 2jxyA1 GLN 399 HG3 -0.05 -0.01 -0.04 -0.04 2.39 2.26 2jxyA1 GLN 399 HE21 0.05 0.29 0.19 -0.04 6.97 7.46 2jxyA1 GLN 399 HE22 0.08 0.03 0.02 -0.04 7.69 7.78 2jxyA1 TYR 400 H 0.22 0.43 0.04 -0.55 8.29 8.44 2jxyA1 TYR 400 HA 0.22 0.26 1.02 -0.75 4.56 5.31 2jxyA1 TYR 400 HB2 0.07 -0.10 -0.42 -0.04 3.06 2.57 2jxyA1 TYR 400 HB3 0.11 -0.16 -0.30 -0.04 2.98 2.58 2jxyA1 TYR 400 HD2 0.13 0.03 -0.09 -0.04 7.15 7.18 2jxyA1 TYR 400 HE2 -0.11 -0.00 -0.09 -0.04 6.85 6.61 2jxyA1 TRP 401 H 0.34 0.45 0.24 -0.55 7.97 8.46 2jxyA1 TRP 401 HA -0.04 0.37 0.89 -0.75 4.62 5.09 2jxyA1 TRP 401 HB2 0.04 -0.10 0.07 -0.04 3.23 3.20 2jxyA1 TRP 401 HB3 -0.05 -0.03 0.07 -0.04 3.23 3.18 2jxyA1 TRP 401 HD1 0.09 0.34 -0.29 -0.04 7.22 7.31 2jxyA1 TRP 401 HE1 0.06 -0.08 -0.22 -0.04 10.20 9.93 2jxyA1 TRP 401 HE3 0.27 -0.02 -0.09 -0.04 7.59 7.70 2jxyA1 TRP 401 HZ2 0.04 -0.02 -0.03 -0.04 7.44 7.39 2jxyA1 TRP 401 HZ3 0.13 -0.05 -0.10 -0.04 7.13 7.07 2jxyA1 TRP 401 HH2 0.01 -0.13 -0.03 -0.04 7.19 7.00 2jxyA1 ARG 402 H -0.15 0.25 0.09 -0.55 8.46 8.10 2jxyA1 ARG 402 HA -0.18 0.11 0.67 -0.75 4.34 4.18 2jxyA1 ARG 402 HB2 -0.62 0.03 -0.27 -0.04 1.90 1.01 2jxyA1 ARG 402 HB3 -0.47 -0.03 -0.03 -0.04 1.80 1.23 2jxyA1 ARG 402 HG2 -0.07 -0.02 -0.22 -0.04 1.67 1.33 2jxyA1 ARG 402 HG3 -0.12 0.04 -0.14 -0.04 1.67 1.41 2jxyA1 ARG 402 HD2 -0.35 -0.01 -0.18 -0.04 3.22 2.64 2jxyA1 ARG 402 HD3 -0.53 -0.06 -0.22 -0.04 3.22 2.37 2jxyA1 TYR 403 H -0.20 0.87 0.27 -0.55 8.29 8.68 2jxyA1 TYR 403 HA -0.16 0.02 0.91 -0.75 4.56 4.58 2jxyA1 TYR 403 HB2 -0.07 -0.03 0.04 -0.04 3.06 2.96 2jxyA1 TYR 403 HB3 -0.14 0.10 0.19 -0.04 2.98 3.09 2jxyA1 TYR 403 HD2 0.02 -0.12 -0.44 -0.04 7.15 6.57 2jxyA1 TYR 403 HE2 -0.01 0.09 -0.05 -0.04 6.85 6.84 2jxyA1 ASP 404 H -0.37 0.27 0.01 -0.55 8.40 7.76 2jxyA1 ASP 404 HA -0.01 0.05 0.46 -0.75 4.63 4.37 2jxyA1 ASP 404 HB2 -0.23 0.42 0.16 -0.04 2.71 3.02 2jxyA1 ASP 404 HB3 -0.12 -0.32 -0.00 -0.04 2.70 2.21 2jxyA1 GLU 405 H 0.14 0.32 0.41 -0.55 8.60 8.92 2jxyA1 GLU 405 HA 0.31 0.18 0.68 -0.75 4.29 4.70 2jxyA1 GLU 405 HB2 0.26 -0.08 0.04 -0.04 2.09 2.26 2jxyA1 GLU 405 HB3 0.27 0.12 0.09 -0.04 1.99 2.43 2jxyA1 GLU 405 HG2 0.31 -0.04 -0.10 -0.04 2.34 2.47 2jxyA1 GLU 405 HG3 0.19 0.04 -0.04 -0.04 2.34 2.49 2jxyA1 ARG 406 H 0.14 0.20 0.21 -0.55 8.46 8.46 2jxyA1 ARG 406 HA 0.06 0.11 0.40 -0.75 4.34 4.16 2jxyA1 ARG 406 HB2 0.05 0.04 0.16 -0.04 1.90 2.11 2jxyA1 ARG 406 HB3 0.07 -0.09 0.17 -0.04 1.80 1.91 2jxyA1 ARG 406 HG2 -0.01 0.03 -0.03 -0.04 1.67 1.62 2jxyA1 ARG 406 HG3 -0.05 -0.00 -0.01 -0.04 1.67 1.57 2jxyA1 ARG 406 HD2 0.02 -0.10 -0.11 -0.04 3.22 2.99 2jxyA1 ARG 406 HD3 -0.00 0.05 -0.49 -0.04 3.22 2.73 2jxyA1 ARG 407 H 0.02 -0.03 -0.12 -0.55 8.46 7.78 2jxyA1 ARG 407 HA -0.02 0.12 0.38 -0.75 4.34 4.07 2jxyA1 ARG 407 HB2 -0.05 -0.11 0.07 -0.04 1.90 1.77 2jxyA1 ARG 407 HB3 -0.08 0.05 -0.11 -0.04 1.80 1.62 2jxyA1 ARG 407 HG2 -0.02 0.02 -0.00 -0.04 1.67 1.63 2jxyA1 ARG 407 HG3 -0.02 -0.02 0.01 -0.04 1.67 1.60 2jxyA1 ARG 407 HD2 -0.06 0.02 -0.04 -0.04 3.22 3.10 2jxyA1 ARG 407 HD3 -0.04 0.03 -0.01 -0.04 3.22 3.16 2jxyA1 GLN 408 H -0.05 -0.06 -0.62 -0.55 8.47 7.19 2jxyA1 GLN 408 HA 0.01 0.16 0.23 -0.75 4.36 4.01 2jxyA1 GLN 408 HB2 -0.00 0.11 -0.51 -0.04 2.15 1.70 2jxyA1 GLN 408 HB3 -0.06 0.00 0.32 -0.04 2.02 2.24 2jxyA1 GLN 408 HG2 0.12 -0.04 0.08 -0.04 2.40 2.52 2jxyA1 GLN 408 HG3 0.07 0.03 0.01 -0.04 2.39 2.46 2jxyA1 GLN 408 HE21 0.05 -0.01 0.01 -0.04 6.97 6.98 2jxyA1 GLN 408 HE22 0.02 -0.04 0.02 -0.04 7.69 7.64 2jxyA1 MET 409 H -0.28 -0.03 -0.12 -0.55 8.47 7.48 2jxyA1 MET 409 HA -0.33 0.21 0.89 -0.75 4.52 4.53 2jxyA1 MET 409 HB2 -0.16 0.09 -0.25 -0.04 2.15 1.80 2jxyA1 MET 409 HB3 -0.17 -0.11 0.01 -0.04 2.03 1.72 2jxyA1 MET 409 HG2 -0.13 -0.07 -0.10 -0.04 2.63 2.30 2jxyA1 MET 409 HG3 -0.19 0.20 -0.21 -0.04 2.56 2.33 2jxyA1 MET 409 HE3 -0.07 -0.00 -0.03 -0.04 2.10 1.96 2jxyA1 MET 410 H -0.47 0.20 0.06 -0.55 8.47 7.71 2jxyA1 MET 410 HA -0.48 -0.17 0.58 -0.75 4.52 3.69 2jxyA1 MET 410 HB2 -0.13 0.03 0.06 -0.04 2.15 2.07 2jxyA1 MET 410 HB3 -0.15 0.00 0.09 -0.04 2.03 1.93 2jxyA1 MET 410 HG2 -0.01 0.06 -0.04 -0.04 2.63 2.59 2jxyA1 MET 410 HG3 -0.17 -0.08 0.08 -0.04 2.56 2.34 2jxyA1 MET 410 HE3 -0.07 -0.02 -0.09 -0.04 2.10 1.87 2jxyA1 ASP 411 H -0.27 0.22 0.28 -0.55 8.40 8.08 2jxyA1 ASP 411 HA -0.16 0.12 0.41 -0.75 4.63 4.25 2jxyA1 ASP 411 HB2 -0.37 0.04 0.13 -0.04 2.71 2.46 2jxyA1 ASP 411 HB3 -0.12 -0.00 -0.15 -0.04 2.70 2.39 2jxyA1 PRO 412 HA -0.11 0.14 0.51 -0.51 4.44 4.47 2jxyA1 PRO 412 HB2 -0.04 -0.01 0.18 -0.04 2.28 2.38 2jxyA1 PRO 412 HB3 -0.05 0.07 0.11 -0.04 2.02 2.10 2jxyA1 PRO 412 HG2 0.01 -0.00 0.14 -0.04 2.03 2.13 2jxyA1 PRO 412 HG3 -0.03 0.06 0.10 -0.04 2.03 2.12 2jxyA1 PRO 412 HD2 0.02 0.06 0.13 -0.04 3.68 3.85 2jxyA1 PRO 412 HD3 -0.06 0.17 0.20 -0.04 3.65 3.91 2jxyA1 GLY 413 H -0.27 0.41 0.15 -0.55 8.43 8.17 2jxyA1 GLY 413 HA2 -0.53 -0.01 0.34 -0.51 4.01 3.29 2jxyA1 GLY 413 HA3 -0.14 0.05 0.42 -0.51 4.01 3.84 2jxyA1 TYR 414 H 0.02 0.54 0.17 -0.55 8.29 8.46 2jxyA1 TYR 414 HA -0.04 0.04 0.29 -0.75 4.56 4.10 2jxyA1 TYR 414 HB2 -0.17 -0.10 -0.62 -0.04 3.06 2.14 2jxyA1 TYR 414 HB3 -0.07 0.08 0.35 -0.04 2.98 3.30 2jxyA1 TYR 414 HD2 -0.24 0.14 0.07 -0.04 7.15 7.07 2jxyA1 TYR 414 HE2 -0.30 -0.01 -0.03 -0.04 6.85 6.47 2jxyA1 PRO 415 HA 0.33 0.08 0.48 -0.51 4.44 4.82 2jxyA1 PRO 415 HB2 0.09 0.04 0.23 -0.04 2.28 2.60 2jxyA1 PRO 415 HB3 0.20 -0.00 0.08 -0.04 2.02 2.26 2jxyA1 PRO 415 HG2 0.02 0.04 0.09 -0.04 2.03 2.14 2jxyA1 PRO 415 HG3 0.07 0.02 0.06 -0.04 2.03 2.14 2jxyA1 PRO 415 HD2 -0.06 0.11 0.11 -0.04 3.68 3.80 2jxyA1 PRO 415 HD3 0.03 0.01 0.15 -0.04 3.65 3.80 2jxyA1 LYS 416 H 0.14 0.74 0.15 -0.55 8.42 8.89 2jxyA1 LYS 416 HA -0.02 0.14 0.61 -0.75 4.32 4.30 2jxyA1 LYS 416 HB2 -0.01 0.30 0.16 -0.04 1.87 2.28 2jxyA1 LYS 416 HB3 0.25 -0.11 0.15 -0.04 1.79 2.03 2jxyA1 LYS 416 HG2 -0.65 -0.08 -0.22 -0.04 1.46 0.47 2jxyA1 LYS 416 HG3 -0.68 0.02 -0.02 -0.04 1.46 0.74 2jxyA1 LYS 416 HD2 -0.10 -0.00 0.00 -0.04 1.69 1.55 2jxyA1 LYS 416 HD3 -0.08 -0.01 0.04 -0.04 1.68 1.59 2jxyA1 LYS 416 HE2 -0.24 0.02 -0.12 -0.04 2.99 2.62 2jxyA1 LYS 416 HE3 -0.57 -0.01 -0.07 -0.04 2.99 2.30 2jxyA1 LEU 417 H 0.14 0.21 0.17 -0.55 8.37 8.35 2jxyA1 LEU 417 HA 0.07 0.22 0.84 -0.75 4.35 4.73 2jxyA1 LEU 417 HB2 0.03 0.04 -0.01 -0.04 1.64 1.67 2jxyA1 LEU 417 HB3 0.01 -0.16 -0.10 -0.04 1.64 1.35 2jxyA1 LEU 417 HG 0.01 0.01 -0.03 -0.04 1.64 1.58 2jxyA1 LEU 417 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.87 2jxyA1 LEU 417 HD23 0.03 0.07 -0.05 -0.04 0.89 0.89 2jxyA1 ILE 418 H -0.04 0.24 -0.04 -0.55 8.25 7.86 2jxyA1 ILE 418 HA -0.26 0.10 0.41 -0.75 4.18 3.69 2jxyA1 ILE 418 HB -0.26 0.02 0.10 -0.04 1.89 1.71 2jxyA1 ILE 418 HG12 -0.43 0.03 -0.13 -0.04 1.49 0.93 2jxyA1 ILE 418 HG13 -0.05 -0.13 -0.26 -0.04 1.21 0.73 2jxyA1 ILE 418 HG23 -0.44 0.02 -0.18 -0.04 0.93 0.28 2jxyA1 ILE 418 HD13 -0.37 0.06 -0.08 -0.04 0.88 0.45 2jxyA1 THR 419 H -0.10 0.16 -0.05 -0.55 8.28 7.74 2jxyA1 THR 419 HA -0.04 0.16 0.20 -0.75 4.39 3.96 2jxyA1 THR 419 HB -0.06 -0.06 -0.59 -0.04 4.32 3.57 2jxyA1 THR 419 HG23 -0.03 0.03 -0.21 -0.04 1.22 0.97 2jxyA1 LYS 420 H -0.02 -0.15 -1.27 -0.55 8.42 6.42 2jxyA1 LYS 420 HA -0.00 0.06 0.31 -0.75 4.32 3.93 2jxyA1 LYS 420 HB2 0.02 0.01 -0.02 -0.04 1.87 1.85 2jxyA1 LYS 420 HB3 0.02 0.04 -0.05 -0.04 1.79 1.76 2jxyA1 LYS 420 HG2 0.00 0.04 -0.08 -0.04 1.46 1.38 2jxyA1 LYS 420 HG3 0.00 -0.08 -0.13 -0.04 1.46 1.21 2jxyA1 LYS 420 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 2jxyA1 LYS 420 HD3 0.01 0.01 -0.02 -0.04 1.68 1.65 2jxyA1 LYS 420 HE2 0.00 0.02 -0.04 -0.04 2.99 2.93 2jxyA1 LYS 420 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.89 2jxyA1 ASN 421 H 0.01 0.39 0.10 -0.55 8.53 8.48 2jxyA1 ASN 421 HA 0.05 -0.02 0.32 -0.75 4.76 4.37 2jxyA1 ASN 421 HB2 0.01 -0.01 0.15 -0.04 2.88 2.99 2jxyA1 ASN 421 HB3 -0.18 -0.03 0.11 -0.04 2.79 2.65 2jxyA1 ASN 421 HD21 -0.47 -0.02 -0.14 -0.04 7.03 6.35 2jxyA1 ASN 421 HD22 -0.08 -0.04 -0.12 -0.04 7.74 7.46 2jxyA1 PHE 422 H 0.02 0.62 -0.30 -0.55 8.34 8.12 2jxyA1 PHE 422 HA -0.17 0.19 0.86 -0.75 4.62 4.74 2jxyA1 PHE 422 HB2 -0.43 -0.02 -0.07 -0.04 3.15 2.58 2jxyA1 PHE 422 HB3 -0.58 -0.11 -0.14 -0.04 3.06 2.18 2jxyA1 PHE 422 HD2 -1.21 -0.04 -0.42 -0.04 7.28 5.57 2jxyA1 PHE 422 HE2 -0.61 -0.03 -0.16 -0.04 7.38 6.54 2jxyA1 PHE 422 HZ -0.33 -0.04 -0.12 -0.04 7.32 6.79 2jxyA1 GLN 423 H -0.01 0.23 0.00 -0.55 8.47 8.15 2jxyA1 GLN 423 HA 0.03 0.12 0.80 -0.75 4.36 4.56 2jxyA1 GLN 423 HB2 0.00 -0.03 0.14 -0.04 2.15 2.22 2jxyA1 GLN 423 HB3 0.01 -0.06 0.06 -0.04 2.02 1.98 2jxyA1 GLN 423 HG2 -0.00 0.40 0.01 -0.04 2.40 2.77 2jxyA1 GLN 423 HG3 -0.02 -0.02 0.07 -0.04 2.39 2.38 2jxyA1 GLN 423 HE21 -0.02 0.08 0.03 -0.04 6.97 7.02 2jxyA1 GLN 423 HE22 -0.02 -0.09 0.01 -0.04 7.69 7.56 2jxyA1 GLY 424 H 0.07 0.07 0.10 -0.55 8.43 8.12 2jxyA1 GLY 424 HA2 0.11 0.05 0.28 -0.51 4.01 3.93 2jxyA1 GLY 424 HA3 0.17 0.14 0.53 -0.51 4.01 4.34 2jxyA1 ILE 425 H 0.13 0.19 -0.07 -0.55 8.25 7.95 2jxyA1 ILE 425 HA 0.09 0.14 0.57 -0.75 4.18 4.23 2jxyA1 ILE 425 HB 0.18 0.01 -0.09 -0.04 1.89 1.94 2jxyA1 ILE 425 HG12 -0.02 0.08 0.07 -0.04 1.49 1.58 2jxyA1 ILE 425 HG13 -0.03 0.26 -0.07 -0.04 1.21 1.33 2jxyA1 ILE 425 HG23 -0.00 -0.01 -0.22 -0.04 0.93 0.66 2jxyA1 ILE 425 HD13 -0.23 -0.01 -0.16 -0.04 0.88 0.44 2jxyA1 GLY 426 H -0.02 0.09 0.08 -0.55 8.43 8.03 2jxyA1 GLY 426 HA2 -0.05 0.04 0.29 -0.51 4.01 3.77 2jxyA1 GLY 426 HA3 -0.09 0.29 0.82 -0.51 4.01 4.52 2jxyA1 PRO 427 HA -0.09 -0.18 0.57 -0.51 4.44 4.23 2jxyA1 PRO 427 HB2 -0.04 0.10 0.05 -0.04 2.28 2.35 2jxyA1 PRO 427 HB3 -0.04 -0.02 0.11 -0.04 2.02 2.03 2jxyA1 PRO 427 HG2 -0.04 0.09 0.06 -0.04 2.03 2.10 2jxyA1 PRO 427 HG3 -0.03 0.05 0.07 -0.04 2.03 2.08 2jxyA1 PRO 427 HD2 -0.06 0.18 0.23 -0.04 3.68 3.99 2jxyA1 PRO 427 HD3 -0.05 0.12 0.19 -0.04 3.65 3.87 2jxyA1 LYS 428 H -0.08 0.15 -0.22 -0.55 8.42 7.71 2jxyA1 LYS 428 HA -0.07 0.27 0.97 -0.75 4.32 4.74 2jxyA1 LYS 428 HB2 -0.05 -0.07 0.03 -0.04 1.87 1.74 2jxyA1 LYS 428 HB3 -0.04 -0.01 -0.07 -0.04 1.79 1.64 2jxyA1 LYS 428 HG2 -0.02 -0.05 0.00 -0.04 1.46 1.35 2jxyA1 LYS 428 HG3 -0.01 0.09 0.15 -0.04 1.46 1.65 2jxyA1 LYS 428 HD2 -0.02 -0.02 -0.07 -0.04 1.69 1.54 2jxyA1 LYS 428 HD3 -0.04 0.20 -0.35 -0.04 1.68 1.44 2jxyA1 LYS 428 HE2 -0.04 -0.14 -0.16 -0.04 2.99 2.61 2jxyA1 LYS 428 HE3 -0.03 -0.00 -0.05 -0.04 2.99 2.86 2jxyA1 ILE 429 H -0.03 0.25 0.07 -0.55 8.25 7.99 2jxyA1 ILE 429 HA 0.02 0.15 0.82 -0.75 4.18 4.41 2jxyA1 ILE 429 HB -0.29 -0.07 -0.09 -0.04 1.89 1.40 2jxyA1 ILE 429 HG12 0.18 -0.06 -0.22 -0.04 1.49 1.35 2jxyA1 ILE 429 HG13 0.11 0.07 -0.20 -0.04 1.21 1.15 2jxyA1 ILE 429 HG23 0.16 0.02 -0.35 -0.04 0.93 0.72 2jxyA1 ILE 429 HD13 -0.18 0.01 -0.63 -0.04 0.88 0.04 2jxyA1 ASP 430 H 0.13 0.35 0.35 -0.55 8.40 8.68 2jxyA1 ASP 430 HA 0.19 0.11 0.59 -0.75 4.63 4.77 2jxyA1 ASP 430 HB2 0.44 0.08 0.24 -0.04 2.71 3.43 2jxyA1 ASP 430 HB3 0.59 0.01 0.04 -0.04 2.70 3.30 2jxyA1 ALA 431 H 0.60 0.09 0.14 -0.55 8.40 8.67 2jxyA1 ALA 431 HA 0.22 0.32 0.98 -0.75 4.34 5.11 2jxyA1 ALA 431 HB3 0.28 -0.07 -0.15 -0.04 1.41 1.44 2jxyA1 VAL 432 H 0.17 0.25 0.25 -0.55 8.24 8.36 2jxyA1 VAL 432 HA -0.06 0.26 0.83 -0.75 4.13 4.41 2jxyA1 VAL 432 HB -0.22 0.04 -0.37 -0.04 2.12 1.53 2jxyA1 VAL 432 HG13 -0.14 -0.02 -0.14 -0.04 0.97 0.62 2jxyA1 VAL 432 HG23 -1.49 -0.00 -0.13 -0.04 0.95 -0.71 2jxyA1 PHE 433 H -0.24 0.53 0.24 -0.55 8.34 8.33 2jxyA1 PHE 433 HA 0.08 0.15 0.83 -0.75 4.62 4.93 2jxyA1 PHE 433 HB2 0.03 -0.06 -0.15 -0.04 3.15 2.92 2jxyA1 PHE 433 HB3 0.02 0.30 -0.21 -0.04 3.06 3.14 2jxyA1 PHE 433 HD2 0.02 -0.07 -0.31 -0.04 7.28 6.88 2jxyA1 PHE 433 HE2 0.21 0.01 -0.17 -0.04 7.38 7.39 2jxyA1 PHE 433 HZ 0.39 0.01 -0.14 -0.04 7.32 7.53 2jxyA1 TYR 434 H 0.31 0.18 0.15 -0.55 8.29 8.38 2jxyA1 TYR 434 HA -0.00 0.09 0.81 -0.75 4.56 4.71 2jxyA1 TYR 434 HB2 0.13 -0.03 0.19 -0.04 3.06 3.30 2jxyA1 TYR 434 HB3 0.08 0.01 0.31 -0.04 2.98 3.34 2jxyA1 TYR 434 HD2 0.06 0.01 -0.12 -0.04 7.15 7.05 2jxyA1 TYR 434 HE2 -0.01 -0.20 -0.07 -0.04 6.85 6.54 2jxyA1 SER 435 H -0.24 0.24 -0.00 -0.55 8.46 7.91 2jxyA1 SER 435 HA 0.02 0.24 0.97 -0.75 4.49 4.96 2jxyA1 SER 435 HB2 -0.06 0.03 -0.05 -0.04 3.95 3.83 2jxyA1 SER 435 HB3 0.19 -0.01 -0.21 -0.04 3.93 3.86 2jxyA1 LYS 436 H 0.05 0.43 0.05 -0.55 8.42 8.39 2jxyA1 LYS 436 HA 0.02 0.12 0.28 -0.75 4.32 3.98 2jxyA1 LYS 436 HB2 -0.02 0.05 -0.56 -0.04 1.87 1.30 2jxyA1 LYS 436 HB3 0.30 -0.34 0.11 -0.04 1.79 1.82 2jxyA1 LYS 436 HG2 -0.00 0.22 0.23 -0.04 1.46 1.86 2jxyA1 LYS 436 HG3 0.15 -0.02 0.03 -0.04 1.46 1.58 2jxyA1 LYS 436 HD2 0.26 -0.16 0.08 -0.04 1.69 1.83 2jxyA1 LYS 436 HD3 0.11 0.07 0.09 -0.04 1.68 1.90 2jxyA1 LYS 436 HE2 0.06 0.05 0.01 -0.04 2.99 3.07 2jxyA1 LYS 436 HE3 -0.07 0.00 0.00 -0.04 2.99 2.88 2jxyA1 ASN 437 H 0.25 0.06 0.15 -0.55 8.53 8.45 2jxyA1 ASN 437 HA 0.07 0.27 0.92 -0.75 4.76 5.26 2jxyA1 ASN 437 HB2 0.12 0.00 0.05 -0.04 2.88 3.01 2jxyA1 ASN 437 HB3 0.16 -0.00 0.02 -0.04 2.79 2.93 2jxyA1 ASN 437 HD21 0.05 -0.00 -0.21 -0.04 7.03 6.83 2jxyA1 ASN 437 HD22 0.04 0.01 0.02 -0.04 7.74 7.77 2jxyA1 LYS 438 H 0.30 -0.08 0.04 -0.55 8.42 8.13 2jxyA1 LYS 438 HA 0.08 0.14 0.39 -0.75 4.32 4.18 2jxyA1 LYS 438 HB2 0.00 0.24 -0.03 -0.04 1.87 2.04 2jxyA1 LYS 438 HB3 -0.09 -0.04 -0.01 -0.04 1.79 1.61 2jxyA1 LYS 438 HG2 -0.07 -0.05 0.09 -0.04 1.46 1.39 2jxyA1 LYS 438 HG3 -0.05 -0.04 0.10 -0.04 1.46 1.42 2jxyA1 LYS 438 HD2 -0.02 0.10 0.08 -0.04 1.69 1.81 2jxyA1 LYS 438 HD3 -0.04 0.01 0.02 -0.04 1.68 1.64 2jxyA1 LYS 438 HE2 -0.23 -0.02 -0.01 -0.04 2.99 2.69 2jxyA1 LYS 438 HE3 -0.02 -0.03 -0.00 -0.04 2.99 2.90 2jxyA1 TYR 439 H 0.17 0.18 0.05 -0.55 8.29 8.13 2jxyA1 TYR 439 HA 0.02 0.22 0.90 -0.75 4.56 4.95 2jxyA1 TYR 439 HB2 0.11 -0.09 -0.03 -0.04 3.06 3.01 2jxyA1 TYR 439 HB3 0.23 0.06 0.02 -0.04 2.98 3.26 2jxyA1 TYR 439 HD2 0.14 -0.13 -0.11 -0.04 7.15 7.00 2jxyA1 TYR 439 HE2 0.09 0.01 -0.04 -0.04 6.85 6.87 2jxyA1 TYR 440 H 0.46 0.50 0.22 -0.55 8.29 8.91 2jxyA1 TYR 440 HA -0.08 0.14 0.88 -0.75 4.56 4.74 2jxyA1 TYR 440 HB2 0.12 -0.07 0.11 -0.04 3.06 3.18 2jxyA1 TYR 440 HB3 0.21 0.06 -0.10 -0.04 2.98 3.11 2jxyA1 TYR 440 HD2 0.01 0.05 -0.18 -0.04 7.15 6.99 2jxyA1 TYR 440 HE2 0.17 -0.05 -0.13 -0.04 6.85 6.80 2jxyA1 TYR 441 H 0.14 0.28 0.19 -0.55 8.29 8.34 2jxyA1 TYR 441 HA 0.14 0.12 0.74 -0.75 4.56 4.81 2jxyA1 TYR 441 HB2 -0.95 0.16 0.29 -0.04 3.06 2.51 2jxyA1 TYR 441 HB3 -0.77 0.02 -0.01 -0.04 2.98 2.18 2jxyA1 TYR 441 HD2 0.18 -0.13 -0.21 -0.04 7.15 6.94 2jxyA1 TYR 441 HE2 0.07 -0.06 -0.05 -0.04 6.85 6.77 2jxyA1 PHE 442 H 0.45 0.77 0.46 -0.55 8.34 9.47 2jxyA1 PHE 442 HA 0.23 0.20 1.05 -0.75 4.62 5.35 2jxyA1 PHE 442 HB2 0.24 0.05 0.02 -0.04 3.15 3.42 2jxyA1 PHE 442 HB3 0.17 -0.00 -0.08 -0.04 3.06 3.11 2jxyA1 PHE 442 HD2 0.10 -0.07 -0.60 -0.04 7.28 6.67 2jxyA1 PHE 442 HE2 0.06 -0.04 -0.21 -0.04 7.38 7.15 2jxyA1 PHE 442 HZ 0.09 -0.02 -0.19 -0.04 7.32 7.16 2jxyA1 PHE 443 H 0.38 0.44 0.30 -0.55 8.34 8.90 2jxyA1 PHE 443 HA 0.21 0.19 0.87 -0.75 4.62 5.14 2jxyA1 PHE 443 HB2 0.32 0.04 0.02 -0.04 3.15 3.49 2jxyA1 PHE 443 HB3 0.38 -0.01 -0.12 -0.04 3.06 3.27 2jxyA1 PHE 443 HD2 0.27 -0.09 -0.32 -0.04 7.28 7.10 2jxyA1 PHE 443 HE2 0.11 0.01 -0.14 -0.04 7.38 7.32 2jxyA1 PHE 443 HZ -0.14 0.17 0.02 -0.04 7.32 7.33 2jxyA1 GLN 444 H -0.60 0.33 0.17 -0.55 8.47 7.82 2jxyA1 GLN 444 HA -0.43 -0.01 0.71 -0.75 4.36 3.87 2jxyA1 GLN 444 HB2 -0.07 -0.00 -0.09 -0.04 2.15 1.95 2jxyA1 GLN 444 HB3 -0.20 0.07 0.18 -0.04 2.02 2.04 2jxyA1 GLN 444 HG2 -0.10 -0.02 -0.07 -0.04 2.40 2.17 2jxyA1 GLN 444 HG3 -0.04 -0.13 -0.75 -0.04 2.39 1.43 2jxyA1 GLN 444 HE21 -0.05 0.01 -0.12 -0.04 6.97 6.77 2jxyA1 GLN 444 HE22 -0.06 -0.01 -0.06 -0.04 7.69 7.51 2jxyA1 GLY 445 H -0.67 0.18 0.12 -0.55 8.43 7.50 2jxyA1 GLY 445 HA2 -0.14 0.09 0.41 -0.51 4.01 3.85 2jxyA1 GLY 445 HA3 -0.22 0.18 0.94 -0.51 4.01 4.39 2jxyA1 SER 446 H -0.18 0.21 0.06 -0.55 8.46 8.01 2jxyA1 SER 446 HA 0.23 0.18 0.67 -0.75 4.49 4.81 2jxyA1 SER 446 HB2 0.02 0.23 0.03 -0.04 3.95 4.19 2jxyA1 SER 446 HB3 0.01 0.02 0.02 -0.04 3.93 3.94 2jxyA1 ASN 447 H -0.17 0.15 0.01 -0.55 8.53 7.97 2jxyA1 ASN 447 HA 0.23 0.23 1.06 -0.75 4.76 5.52 2jxyA1 ASN 447 HB2 -0.02 -0.00 0.06 -0.04 2.88 2.88 2jxyA1 ASN 447 HB3 0.41 0.10 0.05 -0.04 2.79 3.31 2jxyA1 ASN 447 HD21 0.03 0.01 -0.09 -0.04 7.03 6.93 2jxyA1 ASN 447 HD22 0.14 0.06 -0.09 -0.04 7.74 7.82 2jxyA1 GLN 448 H 0.33 0.87 0.17 -0.55 8.47 9.30 2jxyA1 GLN 448 HA 0.52 0.20 1.02 -0.75 4.36 5.34 2jxyA1 GLN 448 HB2 0.28 -0.01 -0.26 -0.04 2.15 2.12 2jxyA1 GLN 448 HB3 0.23 0.00 -0.06 -0.04 2.02 2.15 2jxyA1 GLN 448 HG2 0.61 -0.03 -0.31 -0.04 2.40 2.63 2jxyA1 GLN 448 HG3 0.34 -0.03 -0.29 -0.04 2.39 2.38 2jxyA1 GLN 448 HE21 0.34 0.24 -0.22 -0.04 6.97 7.30 2jxyA1 GLN 448 HE22 0.33 -0.08 -0.28 -0.04 7.69 7.62 2jxyA1 PHE 449 H 0.53 0.29 0.21 -0.55 8.34 8.83 2jxyA1 PHE 449 HA 0.08 0.27 0.83 -0.75 4.62 5.04 2jxyA1 PHE 449 HB2 0.17 0.01 0.10 -0.04 3.15 3.39 2jxyA1 PHE 449 HB3 0.13 -0.04 -0.07 -0.04 3.06 3.04 2jxyA1 PHE 449 HD2 0.08 -0.07 -0.17 -0.04 7.28 7.07 2jxyA1 PHE 449 HE2 0.03 -0.02 0.00 -0.04 7.38 7.35 2jxyA1 PHE 449 HZ 0.01 -0.03 0.00 -0.04 7.32 7.27 2jxyA1 GLU 450 H 0.04 0.29 0.29 -0.55 8.60 8.68 2jxyA1 GLU 450 HA 0.24 0.27 1.18 -0.75 4.29 5.23 2jxyA1 GLU 450 HB2 -0.15 0.05 -0.08 -0.04 2.09 1.87 2jxyA1 GLU 450 HB3 0.00 -0.07 0.06 -0.04 1.99 1.94 2jxyA1 GLU 450 HG2 0.35 0.05 -0.03 -0.04 2.34 2.67 2jxyA1 GLU 450 HG3 0.13 -0.02 -0.14 -0.04 2.34 2.27 2jxyA1 TYR 451 H 0.42 0.60 0.31 -0.55 8.29 9.06 2jxyA1 TYR 451 HA 0.12 0.19 0.76 -0.75 4.56 4.88 2jxyA1 TYR 451 HB2 0.01 0.07 -0.03 -0.04 3.06 3.07 2jxyA1 TYR 451 HB3 0.25 -0.07 -0.07 -0.04 2.98 3.05 2jxyA1 TYR 451 HD2 0.03 -0.05 -0.33 -0.04 7.15 6.76 2jxyA1 TYR 451 HE2 -0.44 -0.00 -0.32 -0.04 6.85 6.06 2jxyA1 ASP 452 H -0.10 0.30 0.06 -0.55 8.40 8.12 2jxyA1 ASP 452 HA 0.19 0.23 1.13 -0.75 4.63 5.42 2jxyA1 ASP 452 HB2 0.32 0.06 0.01 -0.04 2.71 3.06 2jxyA1 ASP 452 HB3 0.05 0.10 0.27 -0.04 2.70 3.08 2jxyA1 PHE 453 H 0.42 0.31 0.11 -0.55 8.34 8.63 2jxyA1 PHE 453 HA 0.13 0.06 0.37 -0.75 4.62 4.43 2jxyA1 PHE 453 HB2 0.39 0.01 0.05 -0.04 3.15 3.55 2jxyA1 PHE 453 HB3 0.17 0.05 0.05 -0.04 3.06 3.29 2jxyA1 PHE 453 HD2 0.12 -0.01 -0.21 -0.04 7.28 7.14 2jxyA1 PHE 453 HE2 0.06 0.02 -0.03 -0.04 7.38 7.39 2jxyA1 PHE 453 HZ 0.03 0.02 -0.01 -0.04 7.32 7.32 2jxyA1 LEU 454 H 0.10 0.00 -0.54 -0.55 8.37 7.38 2jxyA1 LEU 454 HA 0.12 0.07 0.32 -0.75 4.35 4.10 2jxyA1 LEU 454 HB2 0.01 -0.02 0.07 -0.04 1.64 1.66 2jxyA1 LEU 454 HB3 0.01 -0.01 -0.00 -0.04 1.64 1.60 2jxyA1 LEU 454 HG 0.02 0.05 -0.07 -0.04 1.64 1.60 2jxyA1 LEU 454 HD13 0.05 0.00 0.03 -0.04 0.93 0.97 2jxyA1 LEU 454 HD23 0.04 -0.00 -0.03 -0.04 0.89 0.85 2jxyA1 LEU 455 H -0.08 0.15 -0.29 -0.55 8.37 7.60 2jxyA1 LEU 455 HA -0.17 0.16 0.42 -0.75 4.35 4.00 2jxyA1 LEU 455 HB2 -0.09 0.01 0.14 -0.04 1.64 1.67 2jxyA1 LEU 455 HB3 -0.06 0.15 -0.13 -0.04 1.64 1.55 2jxyA1 LEU 455 HG -0.09 -0.03 -0.22 -0.04 1.64 1.27 2jxyA1 LEU 455 HD13 -0.06 0.01 -0.05 -0.04 0.93 0.79 2jxyA1 LEU 455 HD23 -0.02 -0.02 -0.18 -0.04 0.89 0.63 2jxyA1 GLN 456 H -0.17 0.10 0.06 -0.55 8.47 7.92 2jxyA1 GLN 456 HA -0.20 -0.07 0.25 -0.75 4.36 3.59 2jxyA1 GLN 456 HB2 -0.19 0.15 0.08 -0.04 2.15 2.15 2jxyA1 GLN 456 HB3 -0.14 -0.01 0.13 -0.04 2.02 1.96 2jxyA1 GLN 456 HG2 -0.31 0.03 -0.01 -0.04 2.40 2.07 2jxyA1 GLN 456 HG3 -0.30 -0.04 0.01 -0.04 2.39 2.02 2jxyA1 GLN 456 HE21 -0.47 -0.01 -0.03 -0.04 6.97 6.41 2jxyA1 GLN 456 HE22 -0.27 0.01 -0.05 -0.04 7.69 7.33 2jxyA1 ARG 457 H -0.26 0.21 0.04 -0.55 8.46 7.90 2jxyA1 ARG 457 HA -0.28 0.27 0.96 -0.75 4.34 4.53 2jxyA1 ARG 457 HB2 -0.13 0.16 -0.24 -0.04 1.90 1.66 2jxyA1 ARG 457 HB3 -0.09 -0.10 -0.07 -0.04 1.80 1.50 2jxyA1 ARG 457 HG2 -0.07 -0.04 -0.17 -0.04 1.67 1.34 2jxyA1 ARG 457 HG3 -0.12 -0.02 0.02 -0.04 1.67 1.50 2jxyA1 ARG 457 HD2 -0.09 0.05 0.04 -0.04 3.22 3.18 2jxyA1 ARG 457 HD3 -0.08 0.02 -0.04 -0.04 3.22 3.08 2jxyA1 ILE 458 H -0.21 0.25 0.14 -0.55 8.25 7.88 2jxyA1 ILE 458 HA -0.11 0.22 1.04 -0.75 4.18 4.58 2jxyA1 ILE 458 HB -0.10 0.01 0.18 -0.04 1.89 1.94 2jxyA1 ILE 458 HG12 -0.08 0.05 -0.28 -0.04 1.49 1.14 2jxyA1 ILE 458 HG13 -0.54 -0.13 -0.23 -0.04 1.21 0.27 2jxyA1 ILE 458 HG23 -0.11 -0.08 0.05 -0.04 0.93 0.75 2jxyA1 ILE 458 HD13 0.22 0.01 -0.20 -0.04 0.88 0.87 2jxyA1 THR 459 H -0.03 0.22 0.09 -0.55 8.28 8.01 2jxyA1 THR 459 HA -0.08 0.22 0.85 -0.75 4.39 4.64 2jxyA1 THR 459 HB -0.02 0.01 -0.11 -0.04 4.32 4.16 2jxyA1 THR 459 HG23 0.03 -0.00 0.01 -0.04 1.22 1.21 2jxyA1 LYS 460 H -0.15 0.21 -0.29 -0.55 8.42 7.63 2jxyA1 LYS 460 HA -0.10 0.11 0.65 -0.75 4.32 4.23 2jxyA1 LYS 460 HB2 -0.07 0.11 -0.10 -0.04 1.87 1.76 2jxyA1 LYS 460 HB3 -0.07 -0.10 0.10 -0.04 1.79 1.67 2jxyA1 LYS 460 HG2 -0.09 -0.00 -0.05 -0.04 1.46 1.28 2jxyA1 LYS 460 HG3 -0.07 0.02 -0.24 -0.04 1.46 1.14 2jxyA1 LYS 460 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.58 2jxyA1 LYS 460 HD3 -0.05 0.04 0.05 -0.04 1.68 1.69 2jxyA1 LYS 460 HE2 -0.01 0.03 -0.00 -0.04 2.99 2.96 2jxyA1 LYS 460 HE3 -0.06 -0.05 -0.04 -0.04 2.99 2.80 2jxyA1 THR 461 H -0.14 0.21 -0.01 -0.55 8.28 7.78 2jxyA1 THR 461 HA -0.45 0.20 0.92 -0.75 4.39 4.31 2jxyA1 THR 461 HB -0.16 -0.00 0.16 -0.04 4.32 4.29 2jxyA1 THR 461 HG23 -0.24 0.01 -0.00 -0.04 1.22 0.94 2jxyA1 LEU 462 H 0.01 0.38 0.01 -0.55 8.37 8.22 2jxyA1 LEU 462 HA 0.02 0.23 0.92 -0.75 4.35 4.76 2jxyA1 LEU 462 HB2 0.01 -0.02 0.14 -0.04 1.64 1.73 2jxyA1 LEU 462 HB3 -0.00 -0.04 -0.12 -0.04 1.64 1.44 2jxyA1 LEU 462 HG 0.15 0.12 -0.27 -0.04 1.64 1.60 2jxyA1 LEU 462 HD13 0.15 0.00 -0.06 -0.04 0.93 0.99 2jxyA1 LEU 462 HD23 0.08 -0.03 -0.05 -0.04 0.89 0.86 2jxyA1 LYS 463 H 0.09 0.14 0.12 -0.55 8.42 8.21 2jxyA1 LYS 463 HA 0.20 0.17 0.93 -0.75 4.32 4.87 2jxyA1 LYS 463 HB2 0.11 -0.09 0.14 -0.04 1.87 1.98 2jxyA1 LYS 463 HB3 0.10 0.16 0.10 -0.04 1.79 2.11 2jxyA1 LYS 463 HG2 0.07 -0.13 -0.21 -0.04 1.46 1.16 2jxyA1 LYS 463 HG3 0.06 0.15 -0.09 -0.04 1.46 1.53 2jxyA1 LYS 463 HD2 0.05 -0.15 0.02 -0.04 1.69 1.57 2jxyA1 LYS 463 HD3 0.03 0.04 0.02 -0.04 1.68 1.73 2jxyA1 LYS 463 HE2 0.05 0.04 0.01 -0.04 2.99 3.05 2jxyA1 LYS 463 HE3 0.05 0.02 -0.04 -0.04 2.99 2.98 2jxyA1 SER 464 H 0.21 0.27 -0.04 -0.55 8.46 8.35 2jxyA1 SER 464 HA 0.22 0.11 0.33 -0.75 4.49 4.39 2jxyA1 SER 464 HB2 0.18 0.01 -0.07 -0.04 3.95 4.03 2jxyA1 SER 464 HB3 0.14 0.04 0.02 -0.04 3.93 4.08 2jxyA1 ASN 465 H 0.09 0.13 -0.23 -0.55 8.53 7.97 2jxyA1 ASN 465 HA 0.02 0.12 0.86 -0.75 4.76 5.01 2jxyA1 ASN 465 HB2 -0.01 0.04 0.22 -0.04 2.88 3.09 2jxyA1 ASN 465 HB3 -0.04 0.03 0.11 -0.04 2.79 2.86 2jxyA1 ASN 465 HD21 -0.01 0.14 0.17 -0.04 7.03 7.29 2jxyA1 ASN 465 HD22 0.02 -0.11 -0.02 -0.04 7.74 7.59 2jxyA1 SER 466 H 0.14 0.31 -0.39 -0.55 8.46 7.97 2jxyA1 SER 466 HA 0.03 0.20 0.94 -0.75 4.49 4.90 2jxyA1 SER 466 HB2 0.09 0.16 0.02 -0.04 3.95 4.17 2jxyA1 SER 466 HB3 -0.02 0.07 -0.03 -0.04 3.93 3.91 2jxyA1 TRP 467 H 0.25 -0.03 0.07 -0.55 7.97 7.71 2jxyA1 TRP 467 HA 0.00 0.25 0.82 -0.75 4.62 4.94 2jxyA1 TRP 467 HB2 -0.03 -0.03 0.11 -0.04 3.23 3.25 2jxyA1 TRP 467 HB3 -0.03 0.10 -0.06 -0.04 3.23 3.20 2jxyA1 TRP 467 HD1 0.04 -0.02 -0.09 -0.04 7.22 7.11 2jxyA1 TRP 467 HE1 0.04 -0.01 -0.05 -0.04 10.20 10.14 2jxyA1 TRP 467 HE3 -0.02 0.06 -0.02 -0.04 7.59 7.57 2jxyA1 TRP 467 HZ2 0.04 -0.02 -0.02 -0.04 7.44 7.39 2jxyA1 TRP 467 HZ3 -0.01 0.01 -0.02 -0.04 7.13 7.07 2jxyA1 TRP 467 HH2 0.01 -0.01 -0.01 -0.04 7.19 7.14 2jxyA1 PHE 468 H 0.25 -0.04 0.05 -0.55 8.34 8.04 2jxyA1 PHE 468 HA -0.01 0.15 0.33 -0.75 4.62 4.34 2jxyA1 PHE 468 HB2 -0.18 0.01 0.09 -0.04 3.15 3.03 2jxyA1 PHE 468 HB3 -0.04 -0.13 0.03 -0.04 3.06 2.87 2jxyA1 PHE 468 HD2 -0.04 -0.13 -0.33 -0.04 7.28 6.73 2jxyA1 PHE 468 HE2 0.04 0.05 -0.14 -0.04 7.38 7.29 2jxyA1 PHE 468 HZ 0.04 -0.01 -0.06 -0.04 7.32 7.26 2jxyA1 GLY 469 H 0.27 -0.15 -0.49 -0.55 8.43 7.52 2jxyA1 GLY 469 HA2 0.01 0.04 0.08 -0.51 4.01 3.63 2jxyA1 GLY 469 HA3 -0.11 0.26 0.84 -0.51 4.01 4.48 2jxyA1 CYS 470 H 0.18 0.10 -0.10 -0.55 8.50 8.13 2jxyA1 CYS 470 HA 0.12 0.17 0.36 -0.75 4.58 4.47 2jxyA1 CYS 470 HB2 0.28 -0.12 -0.47 -0.04 2.97 2.62 2jxyA1 CYS 470 HB3 0.05 0.22 -0.12 -0.04 2.97 3.08