============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. HIS 2 0.900 13.070 32.287 64.655 -99.200 -91.000 PHE 5 1.000 9.158 37.451 68.658 -99.200 -91.000 TYR 21 0.840 21.656 52.903 57.147 -99.200 -91.000 PHE 25 1.000 27.614 46.325 60.695 -99.200 -91.000 PHE 65 1.000 6.687 42.262 69.216 -99.200 -91.000 TYR 74 0.840 12.775 59.476 76.038 -99.200 -91.000 HIS 76 0.900 16.961 63.801 79.425 -99.200 -91.000 TYR 83 0.840 21.060 57.968 65.837 -99.200 -91.000 TYR 86 0.840 17.129 49.459 59.912 -99.200 -91.000 TRP 93 1.040 21.413 43.430 62.811 -99.200 -91.000 TRP6 93 1.020 22.934 44.053 61.111 -99.200 -91.000 PHE 98 1.000 31.549 54.771 69.036 -99.200 -91.000 HIS 110 0.900 39.858 47.456 84.923 -99.200 -91.000 HIS 133 0.900 11.577 56.389 87.024 -99.200 -91.000 HIS 139 0.900 17.472 51.107 81.889 -99.200 -91.000 HIS 151 0.900 35.227 63.874 73.093 -99.200 -91.000 PHE 160 1.000 16.459 53.572 77.983 -99.200 -91.000 PHE 162 1.000 16.707 42.509 80.322 -99.200 -91.000 TYR 180 0.840 24.781 38.912 91.299 -99.200 -91.000 TRP 181 1.040 23.388 46.305 89.593 -99.200 -91.000 TRP6 181 1.020 24.694 44.504 88.792 -99.200 -91.000 TYR 192 0.840 8.098 45.324 88.458 -99.200 -91.000 TRP 199 1.040 17.128 47.696 95.473 -99.200 -91.000 TRP6 199 1.020 16.851 47.662 97.829 -99.200 -91.000 TYR 215 0.840 23.487 39.980 99.585 -99.200 -91.000 PHE 216 1.000 29.409 40.711 90.470 -99.200 -91.000 HIS 239 0.900 36.545 52.239 106.518 -99.200 -91.000 PHE 248 1.000 21.928 60.244 96.064 -99.200 -91.000 HIS 269 0.900 20.256 63.818 99.610 -99.200 -91.000 PHE 271 1.000 26.414 62.089 96.734 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j0iA1 SER 300 HA 0.07 0.04 0.20 -0.75 4.49 4.04 2j0iA1 SER 300 HB2 0.07 -0.04 0.11 -0.04 3.95 4.05 2j0iA1 SER 300 HB3 0.05 0.12 0.07 -0.04 3.93 4.13 2j0iA1 HIS 301 H 0.17 0.16 0.12 -0.55 8.41 8.32 2j0iA1 HIS 301 HA 0.08 0.14 0.47 -0.75 4.63 4.57 2j0iA1 HIS 301 HB2 0.03 0.08 0.14 -0.04 3.26 3.46 2j0iA1 HIS 301 HB3 0.04 -0.05 0.17 -0.04 3.20 3.31 2j0iA1 HIS 301 HD2 0.03 0.00 -0.06 -0.04 6.97 6.89 2j0iA1 HIS 301 HE1 0.07 -0.02 -0.04 -0.04 7.75 7.71 2j0iA1 GLU 302 H 0.08 0.11 -0.04 -0.55 8.60 8.21 2j0iA1 GLU 302 HA -0.15 0.08 0.38 -0.75 4.29 3.85 2j0iA1 GLU 302 HB2 0.03 0.00 0.05 -0.04 2.09 2.13 2j0iA1 GLU 302 HB3 -0.01 0.06 0.01 -0.04 1.99 2.01 2j0iA1 GLU 302 HG2 0.08 -0.06 0.04 -0.04 2.34 2.36 2j0iA1 GLU 302 HG3 0.03 0.06 0.02 -0.04 2.34 2.40 2j0iA1 GLN 303 H 0.05 0.08 -0.40 -0.55 8.47 7.65 2j0iA1 GLN 303 HA 0.02 0.05 0.48 -0.75 4.36 4.15 2j0iA1 GLN 303 HB2 0.05 -0.07 0.07 -0.04 2.15 2.16 2j0iA1 GLN 303 HB3 0.09 0.27 0.07 -0.04 2.02 2.41 2j0iA1 GLN 303 HG2 0.07 0.01 -0.12 -0.04 2.40 2.32 2j0iA1 GLN 303 HG3 0.03 -0.04 0.05 -0.04 2.39 2.39 2j0iA1 GLN 303 HE21 0.03 -0.00 -0.01 -0.04 6.97 6.95 2j0iA1 GLN 303 HE22 0.04 -0.01 -0.02 -0.04 7.69 7.66 2j0iA1 PHE 304 H 0.18 0.50 -0.15 -0.55 8.34 8.33 2j0iA1 PHE 304 HA 0.07 0.04 0.52 -0.75 4.62 4.50 2j0iA1 PHE 304 HB2 0.05 0.06 0.12 -0.04 3.15 3.34 2j0iA1 PHE 304 HB3 -0.01 0.09 0.18 -0.04 3.06 3.28 2j0iA1 PHE 304 HD2 0.06 0.01 -0.09 -0.04 7.28 7.22 2j0iA1 PHE 304 HE2 0.13 -0.02 -0.08 -0.04 7.38 7.37 2j0iA1 PHE 304 HZ -0.16 0.08 -0.09 -0.04 7.32 7.12 2j0iA1 ARG 305 H -0.05 0.60 -0.00 -0.55 8.46 8.46 2j0iA1 ARG 305 HA -0.14 0.00 0.36 -0.75 4.34 3.81 2j0iA1 ARG 305 HB2 -0.15 0.05 0.13 -0.04 1.90 1.88 2j0iA1 ARG 305 HB3 -0.11 -0.00 -0.07 -0.04 1.80 1.57 2j0iA1 ARG 305 HG2 -0.14 -0.01 0.00 -0.04 1.67 1.48 2j0iA1 ARG 305 HG3 -0.61 0.10 -0.03 -0.04 1.67 1.08 2j0iA1 ARG 305 HD2 -0.24 -0.09 -0.10 -0.04 3.22 2.75 2j0iA1 ARG 305 HD3 -0.18 -0.04 -0.06 -0.04 3.22 2.90 2j0iA1 ALA 306 H -0.07 0.51 -0.23 -0.55 8.40 8.07 2j0iA1 ALA 306 HA -0.05 0.01 0.41 -0.75 4.34 3.95 2j0iA1 ALA 306 HB3 -0.03 0.03 0.10 -0.04 1.41 1.47 2j0iA1 ALA 307 H -0.08 0.40 -0.19 -0.55 8.40 7.99 2j0iA1 ALA 307 HA 0.00 0.02 0.37 -0.75 4.34 3.98 2j0iA1 ALA 307 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 2j0iA1 LEU 308 H -0.35 0.55 -0.11 -0.55 8.37 7.91 2j0iA1 LEU 308 HA -0.33 0.02 0.36 -0.75 4.35 3.65 2j0iA1 LEU 308 HB2 -0.92 0.01 0.05 -0.04 1.64 0.74 2j0iA1 LEU 308 HB3 -0.33 0.07 0.08 -0.04 1.64 1.42 2j0iA1 LEU 308 HG -0.21 -0.02 -0.14 -0.04 1.64 1.23 2j0iA1 LEU 308 HD13 -0.62 -0.00 -0.09 -0.04 0.93 0.18 2j0iA1 LEU 308 HD23 -0.11 -0.02 -0.09 -0.04 0.89 0.63 2j0iA1 GLN 309 H -0.11 0.50 -0.30 -0.55 8.47 8.01 2j0iA1 GLN 309 HA -0.05 -0.06 0.34 -0.75 4.36 3.84 2j0iA1 GLN 309 HB2 -0.06 -0.02 0.12 -0.04 2.15 2.15 2j0iA1 GLN 309 HB3 -0.04 0.20 0.14 -0.04 2.02 2.28 2j0iA1 GLN 309 HG2 -0.03 -0.07 0.01 -0.04 2.40 2.27 2j0iA1 GLN 309 HG3 -0.02 0.04 -0.11 -0.04 2.39 2.26 2j0iA1 GLN 309 HE21 -0.03 0.03 0.09 -0.04 6.97 7.01 2j0iA1 GLN 309 HE22 -0.04 -0.03 0.03 -0.04 7.69 7.61 2j0iA1 LEU 310 H -0.02 0.38 -0.34 -0.55 8.37 7.84 2j0iA1 LEU 310 HA -0.00 0.03 0.48 -0.75 4.35 4.10 2j0iA1 LEU 310 HB2 0.03 0.16 0.10 -0.04 1.64 1.89 2j0iA1 LEU 310 HB3 0.01 -0.06 0.09 -0.04 1.64 1.63 2j0iA1 LEU 310 HG -0.01 0.20 0.09 -0.04 1.64 1.87 2j0iA1 LEU 310 HD13 -0.00 -0.03 0.01 -0.04 0.93 0.86 2j0iA1 LEU 310 HD23 -0.01 -0.03 -0.02 -0.04 0.89 0.80 2j0iA1 VAL 311 H 0.01 0.34 -0.29 -0.55 8.24 7.76 2j0iA1 VAL 311 HA 0.03 0.13 0.74 -0.75 4.13 4.28 2j0iA1 VAL 311 HB 0.11 -0.03 0.02 -0.04 2.12 2.18 2j0iA1 VAL 311 HG13 0.19 0.00 -0.07 -0.04 0.97 1.06 2j0iA1 VAL 311 HG23 0.05 0.02 -0.02 -0.04 0.95 0.96 2j0iA1 VAL 312 H -0.03 0.22 -0.05 -0.55 8.24 7.83 2j0iA1 VAL 312 HA -0.05 0.05 0.53 -0.75 4.13 3.91 2j0iA1 VAL 312 HB -0.07 -0.01 -0.24 -0.04 2.12 1.75 2j0iA1 VAL 312 HG13 -0.05 0.01 -0.16 -0.04 0.97 0.73 2j0iA1 VAL 312 HG23 -0.02 0.03 -0.07 -0.04 0.95 0.84 2j0iA1 ASP 313 H -0.19 0.34 0.29 -0.55 8.40 8.30 2j0iA1 ASP 313 HA -0.04 0.12 0.67 -0.75 4.63 4.64 2j0iA1 ASP 313 HB2 -0.53 0.06 0.20 -0.04 2.71 2.40 2j0iA1 ASP 313 HB3 -0.05 0.02 0.14 -0.04 2.70 2.77 2j0iA1 PRO 314 HA 0.07 0.10 0.63 -0.51 4.44 4.73 2j0iA1 PRO 314 HB2 0.04 -0.05 0.03 -0.04 2.28 2.26 2j0iA1 PRO 314 HB3 0.03 0.07 0.12 -0.04 2.02 2.20 2j0iA1 PRO 314 HG2 0.06 -0.03 0.06 -0.04 2.03 2.08 2j0iA1 PRO 314 HG3 0.03 0.03 0.09 -0.04 2.03 2.14 2j0iA1 PRO 314 HD2 0.04 0.03 0.25 -0.04 3.68 3.96 2j0iA1 PRO 314 HD3 0.02 0.24 0.25 -0.04 3.65 4.11 2j0iA1 GLY 315 H 0.06 0.09 0.19 -0.55 8.43 8.22 2j0iA1 GLY 315 HA2 0.02 -0.02 0.34 -0.51 4.01 3.84 2j0iA1 GLY 315 HA3 0.09 0.15 0.62 -0.51 4.01 4.35 2j0iA1 ASP 316 H -0.04 0.19 0.11 -0.55 8.40 8.12 2j0iA1 ASP 316 HA -0.29 0.28 0.82 -0.75 4.63 4.69 2j0iA1 ASP 316 HB2 -0.11 0.05 -0.05 -0.04 2.71 2.56 2j0iA1 ASP 316 HB3 -0.09 -0.02 0.13 -0.04 2.70 2.67 2j0iA1 PRO 317 HA -0.67 0.12 0.46 -0.51 4.44 3.83 2j0iA1 PRO 317 HB2 -0.04 0.01 -0.10 -0.04 2.28 2.11 2j0iA1 PRO 317 HB3 -0.55 0.08 -0.03 -0.04 2.02 1.48 2j0iA1 PRO 317 HG2 -0.35 0.00 -0.05 -0.04 2.03 1.59 2j0iA1 PRO 317 HG3 -0.13 0.08 -0.08 -0.04 2.03 1.86 2j0iA1 PRO 317 HD2 -0.55 0.09 0.18 -0.04 3.68 3.36 2j0iA1 PRO 317 HD3 -1.06 0.30 0.03 -0.04 3.65 2.88 2j0iA1 ARG 318 H -0.24 0.12 -0.31 -0.55 8.46 7.47 2j0iA1 ARG 318 HA 0.12 0.17 0.48 -0.75 4.34 4.35 2j0iA1 ARG 318 HB2 -0.12 -0.01 -0.01 -0.04 1.90 1.71 2j0iA1 ARG 318 HB3 -0.00 0.05 0.08 -0.04 1.80 1.88 2j0iA1 ARG 318 HG2 0.11 0.02 -0.02 -0.04 1.67 1.75 2j0iA1 ARG 318 HG3 -0.22 -0.06 -0.05 -0.04 1.67 1.30 2j0iA1 ARG 318 HD2 -0.07 0.02 -0.02 -0.04 3.22 3.11 2j0iA1 ARG 318 HD3 -0.14 -0.00 -0.04 -0.04 3.22 2.99 2j0iA1 SER 319 H -0.08 0.32 -0.50 -0.55 8.46 7.65 2j0iA1 SER 319 HA 0.02 0.14 0.69 -0.75 4.49 4.59 2j0iA1 SER 319 HB2 0.04 -0.01 0.09 -0.04 3.95 4.03 2j0iA1 SER 319 HB3 0.00 -0.06 0.07 -0.04 3.93 3.90 2j0iA1 TYR 320 H -0.13 0.26 -0.09 -0.55 8.29 7.78 2j0iA1 TYR 320 HA 0.01 0.22 0.98 -0.75 4.56 5.01 2j0iA1 TYR 320 HB2 0.01 -0.09 0.15 -0.04 3.06 3.08 2j0iA1 TYR 320 HB3 0.00 0.03 -0.11 -0.04 2.98 2.86 2j0iA1 TYR 320 HD2 -0.00 -0.05 -0.08 -0.04 7.15 6.97 2j0iA1 TYR 320 HE2 0.01 0.00 -0.13 -0.04 6.85 6.69 2j0iA1 LEU 321 H -0.15 0.35 0.13 -0.55 8.37 8.14 2j0iA1 LEU 321 HA -0.08 0.29 1.00 -0.75 4.35 4.80 2j0iA1 LEU 321 HB2 0.02 0.03 -0.05 -0.04 1.64 1.59 2j0iA1 LEU 321 HB3 -0.34 -0.02 -0.11 -0.04 1.64 1.12 2j0iA1 LEU 321 HG -0.78 -0.04 -0.18 -0.04 1.64 0.60 2j0iA1 LEU 321 HD13 -0.00 -0.02 -0.18 -0.04 0.93 0.69 2j0iA1 LEU 321 HD23 0.01 0.02 -0.24 -0.04 0.89 0.64 2j0iA1 ASP 322 H -0.16 0.60 0.28 -0.55 8.40 8.57 2j0iA1 ASP 322 HA 0.16 0.00 0.48 -0.75 4.63 4.52 2j0iA1 ASP 322 HB2 0.06 0.00 0.17 -0.04 2.71 2.89 2j0iA1 ASP 322 HB3 0.04 0.14 -0.21 -0.04 2.70 2.63 2j0iA1 ASN 323 H 0.07 0.18 0.13 -0.55 8.53 8.36 2j0iA1 ASN 323 HA 0.02 0.08 0.33 -0.75 4.76 4.43 2j0iA1 ASN 323 HB2 -0.10 0.05 -0.18 -0.04 2.88 2.61 2j0iA1 ASN 323 HB3 -0.06 0.06 0.11 -0.04 2.79 2.87 2j0iA1 ASN 323 HD21 -0.02 0.05 -0.07 -0.04 7.03 6.94 2j0iA1 ASN 323 HD22 -0.04 0.01 -0.16 -0.04 7.74 7.51 2j0iA1 PHE 324 H 0.31 -0.02 -0.07 -0.55 8.34 8.00 2j0iA1 PHE 324 HA -0.10 0.33 0.57 -0.75 4.62 4.67 2j0iA1 PHE 324 HB2 -0.06 -0.05 0.06 -0.04 3.15 3.05 2j0iA1 PHE 324 HB3 -0.13 -0.00 -0.10 -0.04 3.06 2.78 2j0iA1 PHE 324 HD2 -0.16 -0.05 -0.15 -0.04 7.28 6.88 2j0iA1 PHE 324 HE2 -0.20 0.07 -0.26 -0.04 7.38 6.95 2j0iA1 PHE 324 HZ 0.15 -0.00 -0.25 -0.04 7.32 7.18 2j0iA1 ILE 325 H -0.05 0.67 0.36 -0.55 8.25 8.68 2j0iA1 ILE 325 HA 0.01 0.15 0.92 -0.75 4.18 4.50 2j0iA1 ILE 325 HB -0.07 -0.11 0.20 -0.04 1.89 1.87 2j0iA1 ILE 325 HG12 -0.02 0.02 -0.15 -0.04 1.49 1.30 2j0iA1 ILE 325 HG13 -0.06 0.19 -0.27 -0.04 1.21 1.03 2j0iA1 ILE 325 HG23 -0.01 0.03 -0.11 -0.04 0.93 0.79 2j0iA1 ILE 325 HD13 -0.05 -0.02 -0.04 -0.04 0.88 0.73 2j0iA1 LYS 326 H 0.00 0.15 0.10 -0.55 8.42 8.12 2j0iA1 LYS 326 HA -0.02 0.09 0.71 -0.75 4.32 4.35 2j0iA1 LYS 326 HB2 -0.02 -0.03 0.10 -0.04 1.87 1.88 2j0iA1 LYS 326 HB3 -0.01 0.01 0.15 -0.04 1.79 1.91 2j0iA1 LYS 326 HG2 -0.01 -0.02 -0.18 -0.04 1.46 1.21 2j0iA1 LYS 326 HG3 -0.02 0.03 0.12 -0.04 1.46 1.55 2j0iA1 LYS 326 HD2 -0.02 -0.03 -0.00 -0.04 1.69 1.60 2j0iA1 LYS 326 HD3 -0.00 0.00 -0.03 -0.04 1.68 1.61 2j0iA1 LYS 326 HE2 0.00 -0.02 -0.15 -0.04 2.99 2.78 2j0iA1 LYS 326 HE3 -0.01 0.05 -0.03 -0.04 2.99 2.97 2j0iA1 ILE 327 H -0.00 0.58 0.53 -0.55 8.25 8.81 2j0iA1 ILE 327 HA 0.01 0.22 0.96 -0.75 4.18 4.61 2j0iA1 ILE 327 HB 0.04 -0.02 0.14 -0.04 1.89 2.01 2j0iA1 ILE 327 HG12 0.01 -0.03 -0.08 -0.04 1.49 1.35 2j0iA1 ILE 327 HG13 0.04 0.01 -0.19 -0.04 1.21 1.02 2j0iA1 ILE 327 HG23 0.01 0.03 -0.16 -0.04 0.93 0.77 2j0iA1 ILE 327 HD13 0.14 -0.01 -0.11 -0.04 0.88 0.85 2j0iA1 GLY 328 H 0.00 0.28 0.35 -0.55 8.43 8.51 2j0iA1 GLY 328 HA2 0.01 0.14 0.58 -0.51 4.01 4.24 2j0iA1 GLY 328 HA3 0.01 0.03 0.33 -0.51 4.01 3.87 2j0iA1 GLU 329 H 0.01 0.32 0.23 -0.55 8.60 8.61 2j0iA1 GLU 329 HA -0.01 0.11 0.91 -0.75 4.29 4.55 2j0iA1 GLU 329 HB2 0.00 -0.01 -0.09 -0.04 2.09 1.95 2j0iA1 GLU 329 HB3 0.01 -0.01 0.08 -0.04 1.99 2.03 2j0iA1 GLU 329 HG2 0.01 0.10 -0.06 -0.04 2.34 2.36 2j0iA1 GLU 329 HG3 0.00 0.08 0.06 -0.04 2.34 2.44 2j0iA1 GLY 330 H -0.01 0.77 0.33 -0.55 8.43 8.98 2j0iA1 GLY 330 HA2 -0.01 0.23 0.85 -0.51 4.01 4.56 2j0iA1 GLY 330 HA3 -0.04 -0.08 0.36 -0.51 4.01 3.74 2j0iA1 SER 331 H -0.03 0.14 0.15 -0.55 8.46 8.17 2j0iA1 SER 331 HA 0.05 0.15 0.41 -0.75 4.49 4.35 2j0iA1 SER 331 HB2 0.16 0.06 0.07 -0.04 3.95 4.19 2j0iA1 SER 331 HB3 0.09 0.03 0.13 -0.04 3.93 4.14 2j0iA1 THR 332 H -0.03 -0.04 -0.16 -0.55 8.28 7.50 2j0iA1 THR 332 HA 0.06 0.24 0.66 -0.75 4.39 4.60 2j0iA1 THR 332 HB 0.04 0.01 0.01 -0.04 4.32 4.34 2j0iA1 THR 332 HG23 0.05 -0.00 -0.10 -0.04 1.22 1.13 2j0iA1 GLY 333 H -0.00 0.11 -0.19 -0.55 8.43 7.80 2j0iA1 GLY 333 HA2 0.01 0.06 0.40 -0.51 4.01 3.97 2j0iA1 GLY 333 HA3 0.01 0.18 0.62 -0.51 4.01 4.31 2j0iA1 ILE 334 H -0.03 0.54 0.38 -0.55 8.25 8.60 2j0iA1 ILE 334 HA -0.02 0.16 1.14 -0.75 4.18 4.71 2j0iA1 ILE 334 HB -0.03 0.13 0.24 -0.04 1.89 2.18 2j0iA1 ILE 334 HG12 -0.06 0.02 0.14 -0.04 1.49 1.55 2j0iA1 ILE 334 HG13 -0.10 -0.04 -0.18 -0.04 1.21 0.84 2j0iA1 ILE 334 HG23 -0.01 -0.00 -0.03 -0.04 0.93 0.84 2j0iA1 ILE 334 HD13 -0.07 -0.00 -0.05 -0.04 0.88 0.72 2j0iA1 VAL 335 H -0.02 0.59 0.28 -0.55 8.24 8.53 2j0iA1 VAL 335 HA -0.04 0.24 1.03 -0.75 4.13 4.61 2j0iA1 VAL 335 HB 0.00 -0.05 0.00 -0.04 2.12 2.04 2j0iA1 VAL 335 HG13 0.02 0.02 -0.16 -0.04 0.97 0.81 2j0iA1 VAL 335 HG23 -0.01 -0.01 -0.23 -0.04 0.95 0.66 2j0iA1 CYS 336 H -0.05 0.62 0.33 -0.55 8.50 8.85 2j0iA1 CYS 336 HA -0.03 0.21 1.12 -0.75 4.58 5.12 2j0iA1 CYS 336 HB2 -0.00 -0.01 -0.02 -0.04 2.97 2.89 2j0iA1 CYS 336 HB3 0.03 0.07 -0.09 -0.04 2.97 2.94 2j0iA1 ILE 337 H -0.10 0.56 0.37 -0.55 8.25 8.54 2j0iA1 ILE 337 HA -0.30 0.22 1.00 -0.75 4.18 4.34 2j0iA1 ILE 337 HB -0.21 -0.01 0.16 -0.04 1.89 1.78 2j0iA1 ILE 337 HG12 -0.39 -0.02 0.01 -0.04 1.49 1.05 2j0iA1 ILE 337 HG13 -0.10 -0.01 0.05 -0.04 1.21 1.12 2j0iA1 ILE 337 HG23 -0.58 0.01 -0.00 -0.04 0.93 0.33 2j0iA1 ILE 337 HD13 -0.11 0.01 -0.01 -0.04 0.88 0.73 2j0iA1 ALA 338 H -0.32 0.71 0.33 -0.55 8.40 8.57 2j0iA1 ALA 338 HA -0.51 0.26 0.48 -0.75 4.34 3.82 2j0iA1 ALA 338 HB3 -0.82 -0.03 -0.17 -0.04 1.41 0.35 2j0iA1 THR 339 H -0.30 0.67 0.22 -0.55 8.28 8.32 2j0iA1 THR 339 HA -0.12 0.27 0.80 -0.75 4.39 4.59 2j0iA1 THR 339 HB -0.11 -0.09 -0.05 -0.04 4.32 4.03 2j0iA1 THR 339 HG23 -0.05 0.02 -0.33 -0.04 1.22 0.83 2j0iA1 VAL 340 H -0.04 0.83 0.19 -0.55 8.24 8.68 2j0iA1 VAL 340 HA 0.06 0.22 0.77 -0.75 4.13 4.42 2j0iA1 VAL 340 HB 0.02 -0.19 0.21 -0.04 2.12 2.12 2j0iA1 VAL 340 HG13 0.08 -0.04 -0.01 -0.04 0.97 0.96 2j0iA1 VAL 340 HG23 0.06 0.06 -0.05 -0.04 0.95 0.98 2j0iA1 ARG 341 H 0.06 0.77 0.28 -0.55 8.46 9.02 2j0iA1 ARG 341 HA 0.01 0.03 0.12 -0.75 4.34 3.75 2j0iA1 ARG 341 HB2 0.06 0.03 0.07 -0.04 1.90 2.02 2j0iA1 ARG 341 HB3 0.03 0.01 -0.05 -0.04 1.80 1.75 2j0iA1 ARG 341 HG2 0.01 -0.07 -0.19 -0.04 1.67 1.38 2j0iA1 ARG 341 HG3 0.02 0.00 -0.47 -0.04 1.67 1.18 2j0iA1 ARG 341 HD2 0.04 0.05 -0.38 -0.04 3.22 2.88 2j0iA1 ARG 341 HD3 0.05 0.16 -0.30 -0.04 3.22 3.09 2j0iA1 SER 342 H 0.04 0.08 -0.18 -0.55 8.46 7.85 2j0iA1 SER 342 HA 0.01 0.12 0.36 -0.75 4.49 4.23 2j0iA1 SER 342 HB2 0.00 0.03 0.04 -0.04 3.95 3.99 2j0iA1 SER 342 HB3 0.01 0.01 0.08 -0.04 3.93 3.99 2j0iA1 SER 343 H 0.01 0.08 -0.21 -0.55 8.46 7.79 2j0iA1 SER 343 HA -0.00 0.27 0.81 -0.75 4.49 4.81 2j0iA1 SER 343 HB2 -0.00 0.04 0.03 -0.04 3.95 3.98 2j0iA1 SER 343 HB3 -0.01 0.01 -0.08 -0.04 3.93 3.82 2j0iA1 GLY 344 H -0.00 0.55 0.09 -0.55 8.43 8.52 2j0iA1 GLY 344 HA2 -0.02 0.03 0.27 -0.51 4.01 3.78 2j0iA1 GLY 344 HA3 -0.01 0.14 0.65 -0.51 4.01 4.28 2j0iA1 LYS 345 H -0.00 -0.03 -0.19 -0.55 8.42 7.64 2j0iA1 LYS 345 HA 0.01 0.10 0.47 -0.75 4.32 4.15 2j0iA1 LYS 345 HB2 0.01 0.04 0.04 -0.04 1.87 1.91 2j0iA1 LYS 345 HB3 0.01 -0.10 0.06 -0.04 1.79 1.72 2j0iA1 LYS 345 HG2 0.04 0.09 -0.29 -0.04 1.46 1.26 2j0iA1 LYS 345 HG3 0.05 -0.01 0.09 -0.04 1.46 1.54 2j0iA1 LYS 345 HD2 0.02 0.00 0.00 -0.04 1.69 1.67 2j0iA1 LYS 345 HD3 -0.00 -0.04 -0.04 -0.04 1.68 1.55 2j0iA1 LYS 345 HE2 0.07 0.01 -0.02 -0.04 2.99 3.01 2j0iA1 LYS 345 HE3 0.08 0.01 0.04 -0.04 2.99 3.08 2j0iA1 LEU 346 H 0.03 0.12 0.24 -0.55 8.37 8.21 2j0iA1 LEU 346 HA -0.13 0.30 0.94 -0.75 4.35 4.70 2j0iA1 LEU 346 HB2 0.05 -0.07 0.17 -0.04 1.64 1.75 2j0iA1 LEU 346 HB3 -0.50 0.03 0.08 -0.04 1.64 1.21 2j0iA1 LEU 346 HG -0.03 0.01 0.09 -0.04 1.64 1.67 2j0iA1 LEU 346 HD13 -0.06 -0.01 0.01 -0.04 0.93 0.82 2j0iA1 LEU 346 HD23 -0.14 0.01 -0.14 -0.04 0.89 0.58 2j0iA1 VAL 347 H -0.15 0.67 0.40 -0.55 8.24 8.61 2j0iA1 VAL 347 HA 0.16 0.07 0.80 -0.75 4.13 4.41 2j0iA1 VAL 347 HB 0.18 0.14 0.13 -0.04 2.12 2.52 2j0iA1 VAL 347 HG13 0.14 -0.02 -0.20 -0.04 0.97 0.85 2j0iA1 VAL 347 HG23 -0.00 -0.01 -0.22 -0.04 0.95 0.67 2j0iA1 ALA 348 H 0.13 0.66 0.21 -0.55 8.40 8.86 2j0iA1 ALA 348 HA -0.04 0.31 1.05 -0.75 4.34 4.91 2j0iA1 ALA 348 HB3 0.15 -0.02 -0.06 -0.04 1.41 1.44 2j0iA1 VAL 349 H -0.04 0.66 0.27 -0.55 8.24 8.58 2j0iA1 VAL 349 HA 0.05 0.34 0.95 -0.75 4.13 4.71 2j0iA1 VAL 349 HB -0.05 -0.06 -0.04 -0.04 2.12 1.93 2j0iA1 VAL 349 HG13 -0.13 -0.00 -0.29 -0.04 0.97 0.51 2j0iA1 VAL 349 HG23 0.04 -0.00 -0.35 -0.04 0.95 0.60 2j0iA1 LYS 350 H 0.02 0.57 0.28 -0.55 8.42 8.74 2j0iA1 LYS 350 HA -0.07 0.29 1.25 -0.75 4.32 5.04 2j0iA1 LYS 350 HB2 -0.02 0.03 0.02 -0.04 1.87 1.86 2j0iA1 LYS 350 HB3 -0.01 -0.05 0.04 -0.04 1.79 1.74 2j0iA1 LYS 350 HG2 0.03 0.08 0.07 -0.04 1.46 1.60 2j0iA1 LYS 350 HG3 0.03 -0.03 -0.03 -0.04 1.46 1.39 2j0iA1 LYS 350 HD2 -0.00 -0.01 -0.14 -0.04 1.69 1.50 2j0iA1 LYS 350 HD3 0.00 -0.03 -0.08 -0.04 1.68 1.53 2j0iA1 LYS 350 HE2 0.03 0.05 -0.09 -0.04 2.99 2.93 2j0iA1 LYS 350 HE3 0.03 0.05 -0.11 -0.04 2.99 2.92 2j0iA1 LYS 351 H -0.09 0.63 0.30 -0.55 8.42 8.69 2j0iA1 LYS 351 HA -0.02 0.35 0.98 -0.75 4.32 4.88 2j0iA1 LYS 351 HB2 -0.17 -0.06 0.10 -0.04 1.87 1.69 2j0iA1 LYS 351 HB3 -0.12 0.00 -0.07 -0.04 1.79 1.56 2j0iA1 LYS 351 HG2 -1.60 0.04 -0.27 -0.04 1.46 -0.40 2j0iA1 LYS 351 HG3 -0.54 0.03 -0.37 -0.04 1.46 0.54 2j0iA1 LYS 351 HD2 -0.39 -0.02 -0.12 -0.04 1.69 1.13 2j0iA1 LYS 351 HD3 -0.53 0.00 -0.12 -0.04 1.68 1.00 2j0iA1 LYS 351 HE2 -2.53 -0.00 -0.17 -0.04 2.99 0.24 2j0iA1 LYS 351 HE3 -0.69 0.01 -0.18 -0.04 2.99 2.09 2j0iA1 MET 352 H 0.15 0.70 0.30 -0.55 8.47 9.07 2j0iA1 MET 352 HA 0.05 0.00 1.03 -0.75 4.52 4.84 2j0iA1 MET 352 HB2 0.09 0.00 0.14 -0.04 2.15 2.34 2j0iA1 MET 352 HB3 0.07 0.00 -0.05 -0.04 2.03 2.01 2j0iA1 MET 352 HG2 0.05 -0.03 -0.13 -0.04 2.63 2.48 2j0iA1 MET 352 HG3 0.03 0.00 -0.37 -0.04 2.56 2.18 2j0iA1 MET 352 HE3 0.08 0.00 -0.17 -0.04 2.10 1.97 2j0iA1 ASP 353 H 0.06 0.28 0.21 -0.55 8.40 8.40 2j0iA1 ASP 353 HA 0.10 0.17 0.70 -0.75 4.63 4.85 2j0iA1 ASP 353 HB2 0.05 0.03 0.10 -0.04 2.71 2.86 2j0iA1 ASP 353 HB3 0.04 0.02 0.17 -0.04 2.70 2.88 2j0iA1 LEU 354 H 0.13 0.77 0.45 -0.55 8.37 9.17 2j0iA1 LEU 354 HA 0.10 0.07 0.37 -0.75 4.35 4.13 2j0iA1 LEU 354 HB2 0.29 0.12 0.16 -0.04 1.64 2.17 2j0iA1 LEU 354 HB3 0.31 -0.03 0.03 -0.04 1.64 1.91 2j0iA1 LEU 354 HG 0.36 0.01 0.01 -0.04 1.64 1.97 2j0iA1 LEU 354 HD13 0.13 0.01 -0.13 -0.04 0.93 0.90 2j0iA1 LEU 354 HD23 0.17 0.01 -0.09 -0.04 0.89 0.94 2j0iA1 ARG 355 H 0.03 0.04 -0.36 -0.55 8.46 7.62 2j0iA1 ARG 355 HA -0.06 0.18 0.74 -0.75 4.34 4.45 2j0iA1 ARG 355 HB2 -0.07 -0.01 0.01 -0.04 1.90 1.80 2j0iA1 ARG 355 HB3 -0.12 0.04 0.13 -0.04 1.80 1.81 2j0iA1 ARG 355 HG2 -0.57 0.01 0.00 -0.04 1.67 1.07 2j0iA1 ARG 355 HG3 -0.25 -0.07 -0.05 -0.04 1.67 1.26 2j0iA1 ARG 355 HD2 -0.20 0.03 0.02 -0.04 3.22 3.03 2j0iA1 ARG 355 HD3 -0.43 -0.02 0.01 -0.04 3.22 2.73 2j0iA1 LYS 356 H 0.01 0.42 -0.24 -0.55 8.42 8.05 2j0iA1 LYS 356 HA -0.00 0.23 0.79 -0.75 4.32 4.58 2j0iA1 LYS 356 HB2 0.02 -0.01 0.11 -0.04 1.87 1.95 2j0iA1 LYS 356 HB3 0.01 0.04 0.17 -0.04 1.79 1.97 2j0iA1 LYS 356 HG2 -0.01 0.10 -0.16 -0.04 1.46 1.36 2j0iA1 LYS 356 HG3 -0.00 -0.16 -0.20 -0.04 1.46 1.05 2j0iA1 LYS 356 HD2 0.02 -0.04 0.01 -0.04 1.69 1.63 2j0iA1 LYS 356 HD3 0.01 0.05 -0.00 -0.04 1.68 1.69 2j0iA1 LYS 356 HE2 0.01 -0.06 -0.03 -0.04 2.99 2.87 2j0iA1 LYS 356 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 2j0iA1 GLN 357 H -0.01 0.16 -0.21 -0.55 8.47 7.86 2j0iA1 GLN 357 HA 0.04 0.19 0.80 -0.75 4.36 4.64 2j0iA1 GLN 357 HB2 -0.03 -0.03 -0.12 -0.04 2.15 1.93 2j0iA1 GLN 357 HB3 0.03 -0.06 -0.22 -0.04 2.02 1.73 2j0iA1 GLN 357 HG2 0.02 0.07 -0.08 -0.04 2.40 2.38 2j0iA1 GLN 357 HG3 0.03 0.00 -0.07 -0.04 2.39 2.31 2j0iA1 GLN 357 HE21 0.05 0.45 0.14 -0.04 6.97 7.58 2j0iA1 GLN 357 HE22 0.05 0.29 -0.08 -0.04 7.69 7.91 2j0iA1 GLN 358 H 0.04 0.17 0.12 -0.55 8.47 8.26 2j0iA1 GLN 358 HA -0.00 0.12 0.52 -0.75 4.36 4.24 2j0iA1 GLN 358 HB2 -0.01 0.05 0.09 -0.04 2.15 2.24 2j0iA1 GLN 358 HB3 0.02 0.02 0.13 -0.04 2.02 2.15 2j0iA1 ARG 359 H 0.01 0.07 -0.18 -0.55 8.46 7.80 2j0iA1 ARG 359 HA -0.03 0.18 0.70 -0.75 4.34 4.43 2j0iA1 ARG 359 HB2 -0.05 0.11 -0.15 -0.04 1.90 1.77 2j0iA1 ARG 359 HB3 -0.03 -0.03 0.14 -0.04 1.80 1.84 2j0iA1 ARG 359 HG2 0.01 -0.21 -0.09 -0.04 1.67 1.34 2j0iA1 ARG 359 HG3 -0.02 0.09 0.06 -0.04 1.67 1.76 2j0iA1 ARG 359 HD2 -0.03 0.11 -0.02 -0.04 3.22 3.24 2j0iA1 ARG 359 HD3 -0.03 0.01 -0.02 -0.04 3.22 3.14 2j0iA1 ARG 360 H -0.08 0.30 -0.02 -0.55 8.46 8.10 2j0iA1 ARG 360 HA -0.10 0.04 0.29 -0.75 4.34 3.82 2j0iA1 ARG 360 HB2 -0.24 0.10 0.12 -0.04 1.90 1.83 2j0iA1 ARG 360 HB3 -0.33 -0.01 0.10 -0.04 1.80 1.51 2j0iA1 ARG 360 HG2 -2.13 -0.02 -0.12 -0.04 1.67 -0.64 2j0iA1 ARG 360 HG3 -0.60 0.03 0.11 -0.04 1.67 1.17 2j0iA1 ARG 360 HD2 -0.65 -0.03 0.03 -0.04 3.22 2.54 2j0iA1 ARG 360 HD3 -0.30 0.06 0.07 -0.04 3.22 3.01 2j0iA1 GLU 361 H 0.01 0.11 -0.23 -0.55 8.60 7.95 2j0iA1 GLU 361 HA 0.50 0.08 0.31 -0.75 4.29 4.42 2j0iA1 GLU 361 HB2 0.18 0.06 -0.02 -0.04 2.09 2.27 2j0iA1 GLU 361 HB3 0.23 0.03 0.06 -0.04 1.99 2.27 2j0iA1 GLU 361 HG2 0.06 0.01 -0.08 -0.04 2.34 2.29 2j0iA1 GLU 361 HG3 0.06 0.07 -0.03 -0.04 2.34 2.41 2j0iA1 LEU 362 H 0.10 0.37 -0.33 -0.55 8.37 7.97 2j0iA1 LEU 362 HA 0.15 0.09 0.48 -0.75 4.35 4.32 2j0iA1 LEU 362 HB2 0.12 0.08 0.10 -0.04 1.64 1.91 2j0iA1 LEU 362 HB3 0.17 0.13 0.12 -0.04 1.64 2.02 2j0iA1 LEU 362 HG 0.03 -0.07 0.04 -0.04 1.64 1.60 2j0iA1 LEU 362 HD13 -0.10 -0.01 0.03 -0.04 0.93 0.81 2j0iA1 LEU 362 HD23 0.05 0.03 -0.01 -0.04 0.89 0.92 2j0iA1 LEU 363 H 0.16 0.47 -0.27 -0.55 8.37 8.18 2j0iA1 LEU 363 HA 0.09 0.00 0.34 -0.75 4.35 4.04 2j0iA1 LEU 363 HB2 0.14 0.13 0.06 -0.04 1.64 1.93 2j0iA1 LEU 363 HB3 0.03 -0.06 0.03 -0.04 1.64 1.60 2j0iA1 LEU 363 HG 0.10 0.05 0.06 -0.04 1.64 1.81 2j0iA1 LEU 363 HD13 0.14 -0.00 -0.02 -0.04 0.93 1.01 2j0iA1 LEU 363 HD23 0.08 -0.02 -0.05 -0.04 0.89 0.86 2j0iA1 PHE 364 H 0.30 0.38 -0.39 -0.55 8.34 8.09 2j0iA1 PHE 364 HA 0.04 0.07 0.48 -0.75 4.62 4.45 2j0iA1 PHE 364 HB2 0.07 0.15 0.07 -0.04 3.15 3.39 2j0iA1 PHE 364 HB3 0.03 -0.01 -0.03 -0.04 3.06 3.01 2j0iA1 PHE 364 HD2 0.07 0.10 0.03 -0.04 7.28 7.45 2j0iA1 PHE 364 HE2 -0.00 0.03 -0.13 -0.04 7.38 7.25 2j0iA1 PHE 364 HZ -0.32 -0.05 -0.14 -0.04 7.32 6.76 2j0iA1 ASN 365 H 0.18 0.54 -0.26 -0.55 8.53 8.44 2j0iA1 ASN 365 HA 0.12 0.03 0.09 -0.75 4.76 4.25 2j0iA1 ASN 365 HB2 0.12 0.18 0.18 -0.04 2.88 3.33 2j0iA1 ASN 365 HB3 0.10 0.04 -0.10 -0.04 2.79 2.78 2j0iA1 ASN 365 HD21 0.09 -0.11 0.03 -0.04 7.03 7.00 2j0iA1 ASN 365 HD22 0.11 0.13 0.07 -0.04 7.74 8.01 2j0iA1 GLU 366 H 0.09 0.24 -0.04 -0.55 8.60 8.34 2j0iA1 GLU 366 HA 0.04 0.06 0.24 -0.75 4.29 3.88 2j0iA1 GLU 366 HB2 0.07 0.13 -0.19 -0.04 2.09 2.07 2j0iA1 GLU 366 HB3 0.05 -0.00 -0.04 -0.04 1.99 1.95 2j0iA1 GLU 366 HG2 -0.00 0.06 -0.39 -0.04 2.34 1.96 2j0iA1 GLU 366 HG3 0.01 0.01 -0.12 -0.04 2.34 2.20 2j0iA1 VAL 367 H 0.05 0.20 -0.38 -0.55 8.24 7.56 2j0iA1 VAL 367 HA 0.01 -0.01 0.10 -0.75 4.13 3.47 2j0iA1 VAL 367 HB -0.00 0.02 -0.03 -0.04 2.12 2.07 2j0iA1 VAL 367 HG13 0.01 -0.03 -0.07 -0.04 0.97 0.84 2j0iA1 VAL 367 HG23 0.02 0.04 -0.11 -0.04 0.95 0.86 2j0iA1 VAL 368 H 0.06 0.30 -0.43 -0.55 8.24 7.62 2j0iA1 VAL 368 HA 0.04 0.15 0.79 -0.75 4.13 4.35 2j0iA1 VAL 368 HB 0.07 0.06 0.12 -0.04 2.12 2.33 2j0iA1 VAL 368 HG13 0.04 -0.02 -0.11 -0.04 0.97 0.84 2j0iA1 VAL 368 HG23 0.10 0.01 -0.02 -0.04 0.95 1.01 2j0iA1 ILE 369 H 0.04 0.68 0.13 -0.55 8.25 8.55 2j0iA1 ILE 369 HA 0.03 0.04 0.20 -0.75 4.18 3.70 2j0iA1 ILE 369 HB 0.02 -0.01 -0.02 -0.04 1.89 1.84 2j0iA1 ILE 369 HG12 0.04 -0.01 -0.05 -0.04 1.49 1.43 2j0iA1 ILE 369 HG13 0.05 0.08 0.06 -0.04 1.21 1.36 2j0iA1 ILE 369 HG23 0.02 -0.01 -0.18 -0.04 0.93 0.72 2j0iA1 ILE 369 HD13 0.06 -0.02 -0.30 -0.04 0.88 0.59 2j0iA1 MET 370 H -0.03 0.48 -0.15 -0.55 8.47 8.22 2j0iA1 MET 370 HA -0.11 0.14 0.52 -0.75 4.52 4.31 2j0iA1 MET 370 HB2 -0.15 0.09 -0.02 -0.04 2.15 2.03 2j0iA1 MET 370 HB3 -0.30 -0.07 0.09 -0.04 2.03 1.71 2j0iA1 MET 370 HG2 -0.16 0.00 -0.07 -0.04 2.63 2.36 2j0iA1 MET 370 HG3 -0.59 -0.12 -0.06 -0.04 2.56 1.75 2j0iA1 MET 370 HE3 -1.27 -0.02 -0.09 -0.04 2.10 0.67 2j0iA1 ARG 371 H 0.01 0.34 -0.57 -0.55 8.46 7.69 2j0iA1 ARG 371 HA 0.01 -0.03 0.45 -0.75 4.34 4.01 2j0iA1 ARG 371 HB2 0.01 0.23 0.13 -0.04 1.90 2.24 2j0iA1 ARG 371 HB3 0.03 0.04 0.08 -0.04 1.80 1.91 2j0iA1 ARG 371 HG2 0.02 -0.06 -0.06 -0.04 1.67 1.54 2j0iA1 ARG 371 HG3 0.01 -0.05 0.06 -0.04 1.67 1.65 2j0iA1 ARG 371 HD2 0.02 -0.03 0.02 -0.04 3.22 3.18 2j0iA1 ARG 371 HD3 0.01 -0.07 0.02 -0.04 3.22 3.14 2j0iA1 ASP 372 H 0.04 0.16 0.20 -0.55 8.40 8.26 2j0iA1 ASP 372 HA 0.05 -0.00 0.32 -0.75 4.63 4.25 2j0iA1 ASP 372 HB2 0.03 0.20 -0.07 -0.04 2.71 2.84 2j0iA1 ASP 372 HB3 0.02 -0.07 0.18 -0.04 2.70 2.79 2j0iA1 TYR 373 H 0.12 0.38 -0.50 -0.55 8.29 7.74 2j0iA1 TYR 373 HA -0.01 0.06 0.54 -0.75 4.56 4.40 2j0iA1 TYR 373 HB2 -0.07 0.11 -0.04 -0.04 3.06 3.03 2j0iA1 TYR 373 HB3 -0.11 -0.04 0.03 -0.04 2.98 2.82 2j0iA1 TYR 373 HD2 -0.03 0.04 -0.21 -0.04 7.15 6.90 2j0iA1 TYR 373 HE2 0.01 -0.03 -0.12 -0.04 6.85 6.67 2j0iA1 GLN 374 H -0.37 0.23 0.13 -0.55 8.47 7.91 2j0iA1 GLN 374 HA 0.05 0.13 0.80 -0.75 4.36 4.58 2j0iA1 GLN 374 HB2 -0.07 0.00 0.11 -0.04 2.15 2.15 2j0iA1 GLN 374 HB3 -0.02 -0.06 -0.02 -0.04 2.02 1.88 2j0iA1 HIS 375 H 0.14 0.39 0.11 -0.55 8.41 8.51 2j0iA1 HIS 375 HA -0.02 0.12 0.46 -0.75 4.63 4.44 2j0iA1 HIS 375 HB2 0.02 0.15 -0.08 -0.04 3.26 3.32 2j0iA1 HIS 375 HB3 0.20 -0.03 -0.04 -0.04 3.20 3.30 2j0iA1 HIS 375 HD2 0.01 0.08 0.06 -0.04 6.97 7.07 2j0iA1 HIS 375 HE1 0.04 0.04 -0.15 -0.04 7.75 7.63 2j0iA1 GLU 376 H -0.56 0.19 0.12 -0.55 8.60 7.80 2j0iA1 GLU 376 HA -0.03 0.09 0.27 -0.75 4.29 3.87 2j0iA1 GLU 376 HB2 -0.07 0.02 0.09 -0.04 2.09 2.09 2j0iA1 GLU 376 HB3 -0.16 0.01 0.12 -0.04 1.99 1.92 2j0iA1 ASN 377 H 0.47 0.02 -0.33 -0.55 8.53 8.15 2j0iA1 ASN 377 HA 0.10 0.34 0.94 -0.75 4.76 5.38 2j0iA1 ASN 377 HB2 0.30 -0.07 0.07 -0.04 2.88 3.14 2j0iA1 ASN 377 HB3 0.11 0.01 0.21 -0.04 2.79 3.08 2j0iA1 ASN 377 HD21 0.03 -0.07 0.04 -0.04 7.03 6.99 2j0iA1 ASN 377 HD22 0.05 0.48 0.20 -0.04 7.74 8.43 2j0iA1 VAL 378 H 0.20 0.56 -0.25 -0.55 8.24 8.21 2j0iA1 VAL 378 HA 0.17 0.14 0.93 -0.75 4.13 4.62 2j0iA1 VAL 378 HB 0.25 -0.04 -0.00 -0.04 2.12 2.29 2j0iA1 VAL 378 HG13 -0.07 0.06 -0.17 -0.04 0.97 0.74 2j0iA1 VAL 378 HG23 0.19 -0.03 -0.20 -0.04 0.95 0.87 2j0iA1 VAL 379 H 0.12 0.63 0.10 -0.55 8.24 8.53 2j0iA1 VAL 379 HA 0.02 -0.01 0.42 -0.75 4.13 3.80 2j0iA1 VAL 379 HB 0.07 -0.03 0.10 -0.04 2.12 2.21 2j0iA1 VAL 379 HG13 -0.02 -0.01 -0.20 -0.04 0.97 0.70 2j0iA1 VAL 379 HG23 0.04 -0.01 -0.24 -0.04 0.95 0.70 2j0iA1 GLU 380 H -0.06 0.05 0.20 -0.55 8.60 8.24 2j0iA1 GLU 380 HA -0.07 0.21 0.47 -0.75 4.29 4.14 2j0iA1 GLU 380 HB2 -0.01 0.03 0.14 -0.04 2.09 2.22 2j0iA1 GLU 380 HB3 -0.24 -0.15 0.10 -0.04 1.99 1.65 2j0iA1 GLU 380 HG2 -0.10 0.07 -0.25 -0.04 2.34 2.02 2j0iA1 GLU 380 HG3 0.01 0.26 0.10 -0.04 2.34 2.68 2j0iA1 MET 381 H -0.12 0.31 0.21 -0.55 8.47 8.33 2j0iA1 MET 381 HA -0.19 0.06 0.87 -0.75 4.52 4.49 2j0iA1 MET 381 HB2 -0.10 -0.06 -0.01 -0.04 2.15 1.95 2j0iA1 MET 381 HB3 -0.07 0.14 0.07 -0.04 2.03 2.13 2j0iA1 MET 381 HG2 -0.01 -0.00 -0.39 -0.04 2.63 2.19 2j0iA1 MET 381 HG3 -0.01 -0.03 -0.09 -0.04 2.56 2.39 2j0iA1 MET 381 HE3 -0.02 0.07 -0.38 -0.04 2.10 1.72 2j0iA1 TYR 382 H -0.06 0.67 0.37 -0.55 8.29 8.72 2j0iA1 TYR 382 HA 0.04 0.15 0.76 -0.75 4.56 4.76 2j0iA1 TYR 382 HB2 0.12 -0.01 0.02 -0.04 3.06 3.14 2j0iA1 TYR 382 HB3 0.08 -0.02 -0.03 -0.04 2.98 2.97 2j0iA1 TYR 382 HD2 0.07 0.04 -0.22 -0.04 7.15 7.00 2j0iA1 TYR 382 HE2 0.06 0.01 -0.17 -0.04 6.85 6.70 2j0iA1 ASN 383 H 0.16 0.34 0.30 -0.55 8.53 8.79 2j0iA1 ASN 383 HA -0.04 0.20 0.72 -0.75 4.76 4.89 2j0iA1 ASN 383 HB2 0.29 -0.12 -0.07 -0.04 2.88 2.94 2j0iA1 ASN 383 HB3 -0.43 0.07 0.00 -0.04 2.79 2.39 2j0iA1 ASN 383 HD21 0.05 -0.02 0.03 -0.04 7.03 7.05 2j0iA1 ASN 383 HD22 -0.06 -0.00 0.14 -0.04 7.74 7.78 2j0iA1 SER 384 H -0.33 0.28 0.28 -0.55 8.46 8.15 2j0iA1 SER 384 HA -0.01 0.25 0.95 -0.75 4.49 4.93 2j0iA1 SER 384 HB2 -0.01 0.02 0.11 -0.04 3.95 4.03 2j0iA1 SER 384 HB3 -0.02 -0.01 -0.03 -0.04 3.93 3.83 2j0iA1 TYR 385 H 0.16 0.58 0.39 -0.55 8.29 8.87 2j0iA1 TYR 385 HA 0.00 0.33 0.90 -0.75 4.56 5.04 2j0iA1 TYR 385 HB2 -0.03 -0.15 -0.06 -0.04 3.06 2.78 2j0iA1 TYR 385 HB3 -0.09 0.16 -0.02 -0.04 2.98 3.00 2j0iA1 TYR 385 HD2 0.12 0.13 -0.30 -0.04 7.15 7.06 2j0iA1 TYR 385 HE2 0.19 0.05 -0.23 -0.04 6.85 6.82 2j0iA1 LEU 386 H 0.04 0.32 0.17 -0.55 8.37 8.36 2j0iA1 LEU 386 HA -0.03 0.17 0.92 -0.75 4.35 4.65 2j0iA1 LEU 386 HB2 -0.05 0.02 -0.00 -0.04 1.64 1.57 2j0iA1 LEU 386 HB3 -0.04 0.01 0.18 -0.04 1.64 1.75 2j0iA1 LEU 386 HG -0.06 -0.04 -0.22 -0.04 1.64 1.28 2j0iA1 LEU 386 HD13 -0.02 0.03 -0.14 -0.04 0.93 0.75 2j0iA1 LEU 386 HD23 -0.07 -0.00 -0.02 -0.04 0.89 0.75 2j0iA1 VAL 387 H -0.20 0.76 0.12 -0.55 8.24 8.37 2j0iA1 VAL 387 HA -0.32 0.14 0.87 -0.75 4.13 4.08 2j0iA1 VAL 387 HB -1.19 -0.02 0.09 -0.04 2.12 0.97 2j0iA1 VAL 387 HG13 -0.77 -0.02 -0.06 -0.04 0.97 0.08 2j0iA1 VAL 387 HG23 -1.12 0.01 -0.22 -0.04 0.95 -0.42 2j0iA1 GLY 388 H -0.12 0.22 0.01 -0.55 8.43 7.99 2j0iA1 GLY 388 HA2 -0.04 0.06 0.33 -0.51 4.01 3.85 2j0iA1 GLY 388 HA3 -0.04 0.00 0.49 -0.51 4.01 3.96 2j0iA1 ASP 389 H 0.05 0.15 0.22 -0.55 8.40 8.26 2j0iA1 ASP 389 HA 0.14 0.19 0.63 -0.75 4.63 4.84 2j0iA1 ASP 389 HB2 0.08 0.03 0.12 -0.04 2.71 2.90 2j0iA1 ASP 389 HB3 0.14 -0.09 0.20 -0.04 2.70 2.91 2j0iA1 GLU 390 H 0.05 0.49 -0.33 -0.55 8.60 8.26 2j0iA1 GLU 390 HA 0.15 0.21 1.10 -0.75 4.29 5.00 2j0iA1 GLU 390 HB2 0.32 0.10 0.01 -0.04 2.09 2.48 2j0iA1 GLU 390 HB3 0.41 -0.00 -0.17 -0.04 1.99 2.19 2j0iA1 GLU 390 HG2 0.15 -0.03 -0.27 -0.04 2.34 2.15 2j0iA1 GLU 390 HG3 0.14 -0.13 -0.27 -0.04 2.34 2.05 2j0iA1 LEU 391 H 0.17 0.57 0.34 -0.55 8.37 8.90 2j0iA1 LEU 391 HA 0.12 0.27 0.96 -0.75 4.35 4.95 2j0iA1 LEU 391 HB2 0.07 0.02 0.09 -0.04 1.64 1.78 2j0iA1 LEU 391 HB3 0.12 -0.09 0.20 -0.04 1.64 1.83 2j0iA1 LEU 391 HG 0.12 -0.05 -0.31 -0.04 1.64 1.35 2j0iA1 LEU 391 HD13 0.03 0.07 -0.03 -0.04 0.93 0.97 2j0iA1 LEU 391 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.83 2j0iA1 TRP 392 H 0.32 0.70 0.33 -0.55 7.97 8.77 2j0iA1 TRP 392 HA 0.07 0.35 1.11 -0.75 4.62 5.39 2j0iA1 TRP 392 HB2 0.17 -0.01 0.07 -0.04 3.23 3.42 2j0iA1 TRP 392 HB3 0.14 -0.01 -0.11 -0.04 3.23 3.21 2j0iA1 TRP 392 HD1 0.02 -0.07 -0.79 -0.04 7.22 6.34 2j0iA1 TRP 392 HE1 -0.05 -0.02 -0.13 -0.04 10.20 9.96 2j0iA1 TRP 392 HE3 0.04 0.01 -0.16 -0.04 7.59 7.43 2j0iA1 TRP 392 HZ2 -0.23 0.00 -0.09 -0.04 7.44 7.08 2j0iA1 TRP 392 HZ3 -0.04 -0.01 -0.21 -0.04 7.13 6.82 2j0iA1 TRP 392 HH2 -0.55 0.01 -0.10 -0.04 7.19 6.50 2j0iA1 VAL 393 H 0.17 0.63 0.29 -0.55 8.24 8.78 2j0iA1 VAL 393 HA 0.15 0.27 1.11 -0.75 4.13 4.92 2j0iA1 VAL 393 HB 0.07 -0.12 0.13 -0.04 2.12 2.16 2j0iA1 VAL 393 HG13 0.04 0.02 -0.17 -0.04 0.97 0.82 2j0iA1 VAL 393 HG23 0.08 -0.00 -0.20 -0.04 0.95 0.78 2j0iA1 VAL 394 H 0.21 0.65 0.29 -0.55 8.24 8.84 2j0iA1 VAL 394 HA 0.17 0.24 0.94 -0.75 4.13 4.72 2j0iA1 VAL 394 HB 0.37 -0.07 0.14 -0.04 2.12 2.51 2j0iA1 VAL 394 HG13 0.34 0.01 -0.10 -0.04 0.97 1.17 2j0iA1 VAL 394 HG23 0.43 0.00 -0.14 -0.04 0.95 1.19 2j0iA1 MET 395 H 0.12 0.77 0.42 -0.55 8.47 9.23 2j0iA1 MET 395 HA -0.31 0.14 1.08 -0.75 4.52 4.69 2j0iA1 MET 395 HB2 0.02 -0.05 -0.12 -0.04 2.15 1.96 2j0iA1 MET 395 HB3 -0.08 0.10 -0.01 -0.04 2.03 2.00 2j0iA1 MET 395 HG2 -0.04 0.04 -0.27 -0.04 2.63 2.33 2j0iA1 MET 395 HG3 0.03 -0.01 -0.58 -0.04 2.56 1.96 2j0iA1 MET 395 HE3 0.03 0.00 -0.17 -0.04 2.10 1.92 2j0iA1 GLU 396 H -0.39 0.65 0.26 -0.55 8.60 8.57 2j0iA1 GLU 396 HA 0.24 0.02 0.56 -0.75 4.29 4.35 2j0iA1 GLU 396 HB2 -0.11 0.05 0.20 -0.04 2.09 2.19 2j0iA1 GLU 396 HB3 -0.05 -0.07 0.14 -0.04 1.99 1.96 2j0iA1 GLU 396 HG2 0.07 0.07 -0.28 -0.04 2.34 2.15 2j0iA1 GLU 396 HG3 0.14 0.02 0.05 -0.04 2.34 2.51 2j0iA1 PHE 397 H 0.28 0.20 0.24 -0.55 8.34 8.51 2j0iA1 PHE 397 HA 0.02 0.07 0.60 -0.75 4.62 4.56 2j0iA1 PHE 397 HB2 0.03 -0.10 -0.24 -0.04 3.15 2.80 2j0iA1 PHE 397 HB3 0.04 0.11 0.08 -0.04 3.06 3.25 2j0iA1 PHE 397 HD2 0.01 0.00 -0.09 -0.04 7.28 7.16 2j0iA1 PHE 397 HE2 -0.00 0.02 -0.08 -0.04 7.38 7.27 2j0iA1 PHE 397 HZ -0.00 0.06 -0.05 -0.04 7.32 7.28 2j0iA1 LEU 398 H -0.12 0.21 0.03 -0.55 8.37 7.94 2j0iA1 LEU 398 HA -0.22 0.09 0.75 -0.75 4.35 4.21 2j0iA1 LEU 398 HB2 -0.07 -0.01 0.07 -0.04 1.64 1.59 2j0iA1 LEU 398 HB3 -0.11 0.10 -0.03 -0.04 1.64 1.57 2j0iA1 LEU 398 HG -0.02 0.01 -0.24 -0.04 1.64 1.35 2j0iA1 LEU 398 HD13 -0.04 -0.01 -0.39 -0.04 0.93 0.45 2j0iA1 LEU 398 HD23 -0.01 0.07 -0.49 -0.04 0.89 0.42 2j0iA1 GLU 399 H -0.46 0.17 0.11 -0.55 8.60 7.87 2j0iA1 GLU 399 HA -0.81 0.08 0.16 -0.75 4.29 2.97 2j0iA1 GLU 399 HB2 -0.12 0.06 0.10 -0.04 2.09 2.09 2j0iA1 GLU 399 HB3 -0.48 0.03 0.06 -0.04 1.99 1.56 2j0iA1 GLU 399 HG2 -0.04 0.02 -0.12 -0.04 2.34 2.16 2j0iA1 GLU 399 HG3 -0.04 0.06 0.02 -0.04 2.34 2.35 2j0iA1 GLY 400 H -0.14 0.33 -0.26 -0.55 8.43 7.81 2j0iA1 GLY 400 HA2 -0.03 0.04 0.36 -0.51 4.01 3.87 2j0iA1 GLY 400 HA3 -0.05 0.02 -0.12 -0.51 4.01 3.35 2j0iA1 GLY 401 H -0.10 0.34 -0.22 -0.55 8.43 7.91 2j0iA1 GLY 401 HA2 -0.01 0.02 0.31 -0.51 4.01 3.81 2j0iA1 GLY 401 HA3 -0.01 0.07 0.49 -0.51 4.01 4.06 2j0iA1 ALA 402 H -0.00 0.09 0.22 -0.55 8.40 8.16 2j0iA1 ALA 402 HA -0.02 0.36 1.00 -0.75 4.34 4.93 2j0iA1 ALA 402 HB3 -0.01 -0.01 0.11 -0.04 1.41 1.46 2j0iA1 LEU 403 H -0.02 0.71 0.33 -0.55 8.37 8.84 2j0iA1 LEU 403 HA -0.01 0.09 0.35 -0.75 4.35 4.03 2j0iA1 LEU 403 HB2 -0.02 0.06 0.10 -0.04 1.64 1.74 2j0iA1 LEU 403 HB3 -0.02 0.08 0.20 -0.04 1.64 1.85 2j0iA1 LEU 403 HG -0.00 -0.06 -0.04 -0.04 1.64 1.50 2j0iA1 LEU 403 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.86 2j0iA1 LEU 403 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.78 2j0iA1 THR 404 H -0.01 0.14 -0.37 -0.55 8.28 7.49 2j0iA1 THR 404 HA 0.00 0.05 0.25 -0.75 4.39 3.95 2j0iA1 THR 404 HB 0.01 0.02 -0.01 -0.04 4.32 4.30 2j0iA1 THR 404 HG23 0.03 0.03 -0.07 -0.04 1.22 1.17 2j0iA1 ASP 405 H 0.03 0.19 -0.24 -0.55 8.40 7.84 2j0iA1 ASP 405 HA 0.16 0.07 0.38 -0.75 4.63 4.49 2j0iA1 ASP 405 HB2 0.06 -0.06 0.12 -0.04 2.71 2.78 2j0iA1 ASP 405 HB3 0.04 0.10 0.08 -0.04 2.70 2.88 2j0iA1 ILE 406 H 0.03 0.17 -0.33 -0.55 8.25 7.58 2j0iA1 ILE 406 HA 0.05 0.12 0.42 -0.75 4.18 4.03 2j0iA1 ILE 406 HB 0.01 0.08 0.14 -0.04 1.89 2.08 2j0iA1 ILE 406 HG12 0.01 0.21 -0.21 -0.04 1.49 1.46 2j0iA1 ILE 406 HG13 0.02 -0.08 -0.08 -0.04 1.21 1.02 2j0iA1 ILE 406 HG23 0.01 0.00 -0.18 -0.04 0.93 0.72 2j0iA1 ILE 406 HD13 -0.00 -0.02 -0.17 -0.04 0.88 0.65 2j0iA1 VAL 407 H 0.01 0.45 0.01 -0.55 8.24 8.16 2j0iA1 VAL 407 HA -0.01 0.10 0.35 -0.75 4.13 3.82 2j0iA1 VAL 407 HB -0.02 0.16 -0.02 -0.04 2.12 2.20 2j0iA1 VAL 407 HG13 0.00 -0.01 -0.08 -0.04 0.97 0.85 2j0iA1 VAL 407 HG23 -0.01 -0.01 -0.05 -0.04 0.95 0.84 2j0iA1 THR 408 H -0.02 0.29 -0.36 -0.55 8.28 7.64 2j0iA1 THR 408 HA -0.12 0.18 0.66 -0.75 4.39 4.35 2j0iA1 THR 408 HB -0.29 -0.07 0.12 -0.04 4.32 4.04 2j0iA1 THR 408 HG23 -0.04 0.02 0.05 -0.04 1.22 1.20 2j0iA1 HIS 409 H 0.03 0.26 -0.20 -0.55 8.41 7.95 2j0iA1 HIS 409 HA 0.00 0.15 0.95 -0.75 4.63 4.98 2j0iA1 HIS 409 HB2 0.00 0.16 0.12 -0.04 3.26 3.50 2j0iA1 HIS 409 HB3 0.00 -0.08 0.12 -0.04 3.20 3.20 2j0iA1 HIS 409 HD2 0.01 -0.01 0.04 -0.04 6.97 6.97 2j0iA1 HIS 409 HE1 0.02 -0.08 -0.01 -0.04 7.75 7.63 2j0iA1 THR 410 H 0.03 0.44 0.13 -0.55 8.28 8.34 2j0iA1 THR 410 HA 0.03 0.14 0.90 -0.75 4.39 4.70 2j0iA1 THR 410 HB 0.02 -0.07 0.05 -0.04 4.32 4.28 2j0iA1 THR 410 HG23 0.05 0.03 -0.08 -0.04 1.22 1.18 2j0iA1 ARG 411 H 0.01 0.15 0.09 -0.55 8.46 8.15 2j0iA1 ARG 411 HA -0.01 0.26 0.90 -0.75 4.34 4.73 2j0iA1 ARG 411 HB2 -0.01 0.02 0.01 -0.04 1.90 1.88 2j0iA1 ARG 411 HB3 -0.01 -0.08 0.16 -0.04 1.80 1.83 2j0iA1 MET 412 H -0.01 0.29 0.04 -0.55 8.47 8.25 2j0iA1 MET 412 HA -0.00 0.02 0.48 -0.75 4.52 4.26 2j0iA1 MET 412 HB2 -0.00 0.13 0.08 -0.04 2.15 2.32 2j0iA1 MET 412 HB3 -0.00 -0.08 0.00 -0.04 2.03 1.91 2j0iA1 MET 412 HG2 -0.00 -0.01 -0.07 -0.04 2.63 2.50 2j0iA1 MET 412 HG3 -0.00 0.10 -0.09 -0.04 2.56 2.53 2j0iA1 MET 412 HE3 -0.00 -0.02 -0.22 -0.04 2.10 1.82 2j0iA1 ASN 413 H -0.01 0.08 0.20 -0.55 8.53 8.25 2j0iA1 ASN 413 HA -0.00 0.29 0.84 -0.75 4.76 5.14 2j0iA1 ASN 413 HB2 -0.01 -0.08 0.22 -0.04 2.88 2.97 2j0iA1 ASN 413 HB3 -0.01 0.17 0.12 -0.04 2.79 3.03 2j0iA1 ASN 413 HD21 -0.02 0.06 0.05 -0.04 7.03 7.07 2j0iA1 ASN 413 HD22 -0.01 0.10 0.06 -0.04 7.74 7.85 2j0iA1 GLU 414 H 0.01 0.22 0.17 -0.55 8.60 8.45 2j0iA1 GLU 414 HA 0.08 0.11 0.36 -0.75 4.29 4.08 2j0iA1 GLU 414 HB2 0.04 0.04 0.14 -0.04 2.09 2.27 2j0iA1 GLU 414 HB3 0.17 0.01 0.07 -0.04 1.99 2.20 2j0iA1 GLU 414 HG2 0.10 0.06 -0.01 -0.04 2.34 2.46 2j0iA1 GLU 414 HG3 0.04 0.08 0.08 -0.04 2.34 2.50 2j0iA1 GLU 415 H -0.04 0.09 -0.08 -0.55 8.60 8.02 2j0iA1 GLU 415 HA -0.13 0.33 0.41 -0.75 4.29 4.14 2j0iA1 GLU 415 HB2 -0.06 0.04 0.13 -0.04 2.09 2.16 2j0iA1 GLU 415 HB3 -0.04 -0.07 0.07 -0.04 1.99 1.91 2j0iA1 GLU 415 HG2 -0.06 -0.10 -0.15 -0.04 2.34 1.99 2j0iA1 GLU 415 HG3 -0.08 0.31 0.08 -0.04 2.34 2.61 2j0iA1 GLN 416 H -0.03 0.09 -0.36 -0.55 8.47 7.62 2j0iA1 GLN 416 HA -0.04 0.10 0.40 -0.75 4.36 4.06 2j0iA1 GLN 416 HB2 -0.01 0.08 0.12 -0.04 2.15 2.29 2j0iA1 GLN 416 HB3 -0.02 0.04 -0.04 -0.04 2.02 1.96 2j0iA1 GLN 416 HG2 -0.03 0.12 -0.17 -0.04 2.40 2.28 2j0iA1 GLN 416 HG3 -0.03 -0.14 -0.05 -0.04 2.39 2.13 2j0iA1 GLN 416 HE21 -0.01 -0.01 0.02 -0.04 6.97 6.92 2j0iA1 GLN 416 HE22 -0.02 0.60 0.14 -0.04 7.69 8.37 2j0iA1 ILE 417 H -0.00 0.54 -0.07 -0.55 8.25 8.17 2j0iA1 ILE 417 HA 0.03 0.03 0.38 -0.75 4.18 3.86 2j0iA1 ILE 417 HB 0.14 -0.01 0.07 -0.04 1.89 2.05 2j0iA1 ILE 417 HG12 0.03 -0.03 -0.07 -0.04 1.49 1.38 2j0iA1 ILE 417 HG13 0.02 0.14 -0.12 -0.04 1.21 1.22 2j0iA1 ILE 417 HG23 0.14 -0.01 -0.14 -0.04 0.93 0.88 2j0iA1 ILE 417 HD13 0.03 0.03 -0.23 -0.04 0.88 0.66 2j0iA1 ALA 418 H -0.13 0.67 -0.22 -0.55 8.40 8.17 2j0iA1 ALA 418 HA -0.26 -0.03 0.30 -0.75 4.34 3.60 2j0iA1 ALA 418 HB3 -0.68 0.03 -0.05 -0.04 1.41 0.66 2j0iA1 ALA 419 H -0.10 0.38 -0.33 -0.55 8.40 7.80 2j0iA1 ALA 419 HA -0.07 0.05 0.43 -0.75 4.34 4.00 2j0iA1 ALA 419 HB3 -0.05 0.03 0.09 -0.04 1.41 1.44 2j0iA1 VAL 420 H -0.03 0.52 -0.16 -0.55 8.24 8.02 2j0iA1 VAL 420 HA -0.01 0.01 0.42 -0.75 4.13 3.80 2j0iA1 VAL 420 HB 0.01 0.12 0.12 -0.04 2.12 2.33 2j0iA1 VAL 420 HG13 0.00 -0.03 -0.16 -0.04 0.97 0.74 2j0iA1 VAL 420 HG23 -0.01 0.04 -0.03 -0.04 0.95 0.90 2j0iA1 CYS 421 H 0.02 0.61 -0.10 -0.55 8.50 8.48 2j0iA1 CYS 421 HA 0.08 -0.03 0.32 -0.75 4.58 4.19 2j0iA1 CYS 421 HB2 0.02 0.09 0.07 -0.04 2.97 3.11 2j0iA1 CYS 421 HB3 0.23 -0.04 -0.07 -0.04 2.97 3.05 2j0iA1 LEU 422 H -0.03 0.72 -0.14 -0.55 8.37 8.37 2j0iA1 LEU 422 HA 0.03 -0.00 0.45 -0.75 4.35 4.08 2j0iA1 LEU 422 HB2 -0.05 0.04 0.13 -0.04 1.64 1.72 2j0iA1 LEU 422 HB3 -0.04 0.12 0.17 -0.04 1.64 1.86 2j0iA1 LEU 422 HG 0.00 -0.06 -0.21 -0.04 1.64 1.33 2j0iA1 LEU 422 HD13 0.01 -0.02 0.04 -0.04 0.93 0.92 2j0iA1 LEU 422 HD23 -0.04 0.02 -0.02 -0.04 0.89 0.82 2j0iA1 ALA 423 H 0.00 0.57 -0.15 -0.55 8.40 8.28 2j0iA1 ALA 423 HA 0.04 -0.01 0.47 -0.75 4.34 4.08 2j0iA1 ALA 423 HB3 0.01 0.05 0.12 -0.04 1.41 1.55 2j0iA1 VAL 424 H 0.02 0.61 -0.10 -0.55 8.24 8.22 2j0iA1 VAL 424 HA -0.01 0.02 0.44 -0.75 4.13 3.83 2j0iA1 VAL 424 HB 0.01 0.09 0.09 -0.04 2.12 2.27 2j0iA1 VAL 424 HG13 -0.06 -0.03 -0.10 -0.04 0.97 0.73 2j0iA1 VAL 424 HG23 -0.02 0.05 -0.04 -0.04 0.95 0.89 2j0iA1 LEU 425 H 0.04 0.73 -0.13 -0.55 8.37 8.47 2j0iA1 LEU 425 HA -0.00 -0.07 0.43 -0.75 4.35 3.95 2j0iA1 LEU 425 HB2 0.08 0.16 0.10 -0.04 1.64 1.94 2j0iA1 LEU 425 HB3 0.07 -0.03 -0.04 -0.04 1.64 1.60 2j0iA1 LEU 425 HG 0.11 0.04 0.01 -0.04 1.64 1.76 2j0iA1 LEU 425 HD13 0.26 -0.01 -0.20 -0.04 0.93 0.94 2j0iA1 LEU 425 HD23 0.06 -0.03 -0.03 -0.04 0.89 0.84 2j0iA1 GLN 426 H 0.04 0.63 -0.16 -0.55 8.47 8.43 2j0iA1 GLN 426 HA 0.05 0.02 0.54 -0.75 4.36 4.21 2j0iA1 GLN 426 HB2 0.10 0.15 0.19 -0.04 2.15 2.56 2j0iA1 GLN 426 HB3 0.19 -0.10 0.01 -0.04 2.02 2.08 2j0iA1 GLN 426 HG2 0.07 -0.06 0.05 -0.04 2.40 2.42 2j0iA1 GLN 426 HG3 0.05 0.18 0.10 -0.04 2.39 2.68 2j0iA1 GLN 426 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.90 2j0iA1 GLN 426 HE22 0.03 0.01 -0.01 -0.04 7.69 7.68 2j0iA1 ALA 427 H 0.00 0.53 -0.16 -0.55 8.40 8.22 2j0iA1 ALA 427 HA -0.46 -0.03 0.43 -0.75 4.34 3.52 2j0iA1 ALA 427 HB3 -0.01 0.05 0.10 -0.04 1.41 1.51 2j0iA1 LEU 428 H -0.10 0.69 0.00 -0.55 8.37 8.41 2j0iA1 LEU 428 HA -0.28 0.01 0.39 -0.75 4.35 3.71 2j0iA1 LEU 428 HB2 -0.17 0.07 0.11 -0.04 1.64 1.61 2j0iA1 LEU 428 HB3 -0.66 -0.08 0.02 -0.04 1.64 0.87 2j0iA1 LEU 428 HG -0.12 0.23 0.05 -0.04 1.64 1.76 2j0iA1 LEU 428 HD13 -0.02 -0.02 -0.11 -0.04 0.93 0.73 2j0iA1 LEU 428 HD23 -0.12 -0.03 -0.01 -0.04 0.89 0.69 2j0iA1 SER 429 H -0.08 0.65 -0.26 -0.55 8.46 8.23 2j0iA1 SER 429 HA 0.00 -0.12 0.39 -0.75 4.49 4.01 2j0iA1 SER 429 HB2 0.04 -0.09 0.01 -0.04 3.95 3.87 2j0iA1 SER 429 HB3 0.02 0.09 0.00 -0.04 3.93 4.00 2j0iA1 VAL 430 H -0.05 0.41 -0.18 -0.55 8.24 7.87 2j0iA1 VAL 430 HA 0.05 0.05 0.47 -0.75 4.13 3.95 2j0iA1 VAL 430 HB -0.12 0.10 0.14 -0.04 2.12 2.20 2j0iA1 VAL 430 HG13 0.10 -0.00 -0.09 -0.04 0.97 0.93 2j0iA1 VAL 430 HG23 0.10 0.01 0.06 -0.04 0.95 1.09 2j0iA1 LEU 431 H -0.01 0.52 -0.03 -0.55 8.37 8.30 2j0iA1 LEU 431 HA 0.17 0.06 0.44 -0.75 4.35 4.26 2j0iA1 LEU 431 HB2 -0.03 -0.02 0.15 -0.04 1.64 1.70 2j0iA1 LEU 431 HB3 0.13 0.05 -0.05 -0.04 1.64 1.73 2j0iA1 LEU 431 HG 0.07 0.05 0.00 -0.04 1.64 1.72 2j0iA1 LEU 431 HD13 0.18 -0.04 -0.19 -0.04 0.93 0.84 2j0iA1 LEU 431 HD23 -0.23 -0.00 -0.08 -0.04 0.89 0.53 2j0iA1 HIS 432 H 0.02 0.74 -0.04 -0.55 8.41 8.59 2j0iA1 HIS 432 HA 0.07 0.12 0.41 -0.75 4.63 4.48 2j0iA1 HIS 432 HB2 0.05 0.09 0.18 -0.04 3.26 3.54 2j0iA1 HIS 432 HB3 0.05 -0.08 0.06 -0.04 3.20 3.18 2j0iA1 HIS 432 HD2 0.07 0.43 0.12 -0.04 6.97 7.55 2j0iA1 HIS 432 HE1 0.05 -0.05 -0.00 -0.04 7.75 7.70 2j0iA1 ALA 433 H 0.13 0.41 -0.23 -0.55 8.40 8.16 2j0iA1 ALA 433 HA 0.09 -0.00 0.48 -0.75 4.34 4.15 2j0iA1 ALA 433 HB3 0.07 0.03 0.14 -0.04 1.41 1.61 2j0iA1 GLN 434 H 0.12 0.33 -0.42 -0.55 8.47 7.95 2j0iA1 GLN 434 HA 0.08 0.10 0.78 -0.75 4.36 4.56 2j0iA1 GLN 434 HB2 0.15 0.07 0.13 -0.04 2.15 2.47 2j0iA1 GLN 434 HB3 0.12 -0.03 0.19 -0.04 2.02 2.25 2j0iA1 GLN 434 HG2 0.08 -0.04 0.01 -0.04 2.40 2.41 2j0iA1 GLN 434 HG3 0.12 0.17 0.04 -0.04 2.39 2.67 2j0iA1 GLN 434 HE21 -0.06 -0.03 -0.01 -0.04 6.97 6.83 2j0iA1 GLN 434 HE22 0.04 -0.02 -0.01 -0.04 7.69 7.66 2j0iA1 GLY 435 H 0.10 0.40 -0.37 -0.55 8.43 8.01 2j0iA1 GLY 435 HA2 0.06 0.00 0.30 -0.51 4.01 3.86 2j0iA1 GLY 435 HA3 0.05 0.19 0.51 -0.51 4.01 4.25 2j0iA1 VAL 436 H 0.13 0.55 -0.07 -0.55 8.24 8.30 2j0iA1 VAL 436 HA 0.09 0.33 0.96 -0.75 4.13 4.77 2j0iA1 VAL 436 HB 0.12 -0.10 0.03 -0.04 2.12 2.13 2j0iA1 VAL 436 HG13 0.13 -0.03 -0.23 -0.04 0.97 0.79 2j0iA1 VAL 436 HG23 0.06 0.03 -0.11 -0.04 0.95 0.89 2j0iA1 ILE 437 H 0.11 0.67 0.26 -0.55 8.25 8.74 2j0iA1 ILE 437 HA 0.20 0.07 0.82 -0.75 4.18 4.51 2j0iA1 ILE 437 HB 0.12 0.03 -0.01 -0.04 1.89 1.99 2j0iA1 ILE 437 HG12 -0.00 -0.08 -0.22 -0.04 1.49 1.15 2j0iA1 ILE 437 HG13 0.06 0.14 -0.29 -0.04 1.21 1.08 2j0iA1 ILE 437 HG23 0.13 -0.03 -0.11 -0.04 0.93 0.88 2j0iA1 ILE 437 HD13 0.08 0.03 -0.24 -0.04 0.88 0.70 2j0iA1 HIS 438 H 0.24 0.10 0.08 -0.55 8.41 8.29 2j0iA1 HIS 438 HA -0.07 0.14 0.36 -0.75 4.63 4.31 2j0iA1 HIS 438 HB2 -0.15 0.08 0.01 -0.04 3.26 3.16 2j0iA1 HIS 438 HB3 -0.07 -0.12 0.09 -0.04 3.20 3.06 2j0iA1 HIS 438 HD2 -1.67 0.01 -0.16 -0.04 6.97 5.11 2j0iA1 HIS 438 HE1 -0.27 0.15 -0.13 -0.04 7.75 7.46 2j0iA1 ARG 439 H 0.18 0.00 -0.05 -0.55 8.46 8.04 2j0iA1 ARG 439 HA 0.12 -0.02 0.18 -0.75 4.34 3.87 2j0iA1 ARG 439 HB2 0.13 0.37 -0.26 -0.04 1.90 2.09 2j0iA1 ARG 439 HB3 0.10 0.04 -0.03 -0.04 1.80 1.88 2j0iA1 ARG 439 HG2 0.13 -0.11 -0.16 -0.04 1.67 1.48 2j0iA1 ARG 439 HG3 0.13 -0.00 -0.58 -0.04 1.67 1.18 2j0iA1 ARG 439 HD2 0.16 0.01 -0.07 -0.04 3.22 3.28 2j0iA1 ARG 439 HD3 0.31 -0.06 -0.14 -0.04 3.22 3.29 2j0iA1 ASP 440 H 0.55 0.07 -0.60 -0.55 8.40 7.87 2j0iA1 ASP 440 HA 0.12 0.16 0.59 -0.75 4.63 4.74 2j0iA1 ASP 440 HB2 0.11 0.04 -0.28 -0.04 2.71 2.54 2j0iA1 ASP 440 HB3 -0.00 0.10 0.07 -0.04 2.70 2.83 2j0iA1 ILE 441 H 0.06 0.08 -0.11 -0.55 8.25 7.72 2j0iA1 ILE 441 HA -0.30 0.09 0.54 -0.75 4.18 3.75 2j0iA1 ILE 441 HB 0.01 0.00 0.05 -0.04 1.89 1.91 2j0iA1 ILE 441 HG12 -0.13 -0.20 0.01 -0.04 1.49 1.14 2j0iA1 ILE 441 HG13 -0.08 0.08 0.03 -0.04 1.21 1.20 2j0iA1 ILE 441 HG23 -0.07 0.02 -0.25 -0.04 0.93 0.60 2j0iA1 ILE 441 HD13 -0.59 0.03 -0.05 -0.04 0.88 0.22 2j0iA1 LYS 442 H -0.26 0.36 0.25 -0.55 8.42 8.22 2j0iA1 LYS 442 HA -0.32 0.16 0.31 -0.75 4.32 3.72 2j0iA1 LYS 442 HB2 -1.53 -0.07 0.10 -0.04 1.87 0.33 2j0iA1 LYS 442 HB3 -1.89 0.24 -0.01 -0.04 1.79 0.09 2j0iA1 LYS 442 HG2 -0.48 0.21 -0.26 -0.04 1.46 0.89 2j0iA1 LYS 442 HG3 -0.51 -0.31 -0.19 -0.04 1.46 0.41 2j0iA1 LYS 442 HD2 -1.19 0.00 -0.06 -0.04 1.69 0.41 2j0iA1 LYS 442 HD3 -0.92 0.05 -0.13 -0.04 1.68 0.64 2j0iA1 LYS 442 HE2 -0.26 0.07 -0.08 -0.04 2.99 2.68 2j0iA1 LYS 442 HE3 -0.29 -0.08 -0.07 -0.04 2.99 2.51 2j0iA1 SER 443 H -0.09 0.25 0.10 -0.55 8.46 8.17 2j0iA1 SER 443 HA -0.06 0.12 0.29 -0.75 4.49 4.09 2j0iA1 SER 443 HB2 -0.01 -0.04 -0.19 -0.04 3.95 3.67 2j0iA1 SER 443 HB3 0.03 0.12 0.03 -0.04 3.93 4.06 2j0iA1 ASP 444 H -0.23 0.12 -0.25 -0.55 8.40 7.49 2j0iA1 ASP 444 HA -0.07 -0.01 0.39 -0.75 4.63 4.18 2j0iA1 ASP 444 HB2 -0.19 0.05 -0.05 -0.04 2.71 2.48 2j0iA1 ASP 444 HB3 -0.09 0.03 0.06 -0.04 2.70 2.65 2j0iA1 SER 445 H -0.18 0.35 -0.37 -0.55 8.46 7.72 2j0iA1 SER 445 HA -0.07 0.05 0.49 -0.75 4.49 4.20 2j0iA1 SER 445 HB2 -0.20 -0.03 0.12 -0.04 3.95 3.79 2j0iA1 SER 445 HB3 -0.12 0.16 0.12 -0.04 3.93 4.05 2j0iA1 ILE 446 H -0.08 0.36 -0.27 -0.55 8.25 7.71 2j0iA1 ILE 446 HA -0.04 0.23 0.93 -0.75 4.18 4.54 2j0iA1 ILE 446 HB -0.04 -0.05 0.19 -0.04 1.89 1.95 2j0iA1 ILE 446 HG12 -0.09 0.03 -0.08 -0.04 1.49 1.31 2j0iA1 ILE 446 HG13 -0.05 -0.00 -0.09 -0.04 1.21 1.03 2j0iA1 ILE 446 HG23 -0.02 0.01 -0.15 -0.04 0.93 0.73 2j0iA1 ILE 446 HD13 -0.10 0.01 -0.24 -0.04 0.88 0.50 2j0iA1 LEU 447 H -0.01 0.73 0.31 -0.55 8.37 8.86 2j0iA1 LEU 447 HA -0.03 0.26 0.96 -0.75 4.35 4.80 2j0iA1 LEU 447 HB2 -0.01 -0.02 -0.07 -0.04 1.64 1.51 2j0iA1 LEU 447 HB3 -0.03 0.01 0.01 -0.04 1.64 1.59 2j0iA1 LEU 447 HG -0.00 -0.00 -0.29 -0.04 1.64 1.30 2j0iA1 LEU 447 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.78 2j0iA1 LEU 447 HD23 -0.01 0.03 -0.28 -0.04 0.89 0.58 2j0iA1 LEU 448 H -0.05 0.53 0.15 -0.55 8.37 8.46 2j0iA1 LEU 448 HA -0.04 0.39 0.97 -0.75 4.35 4.92 2j0iA1 LEU 448 HB2 -0.04 0.01 -0.24 -0.04 1.64 1.34 2j0iA1 LEU 448 HB3 -0.04 0.05 -0.11 -0.04 1.64 1.50 2j0iA1 LEU 448 HG -0.02 -0.06 -0.46 -0.04 1.64 1.05 2j0iA1 LEU 448 HD13 -0.02 0.02 -0.24 -0.04 0.93 0.64 2j0iA1 LEU 448 HD23 -0.02 0.03 -0.29 -0.04 0.89 0.56 2j0iA1 THR 449 H -0.05 0.54 0.20 -0.55 8.28 8.41 2j0iA1 THR 449 HA -0.06 0.03 0.83 -0.75 4.39 4.43 2j0iA1 THR 449 HB -0.04 -0.02 0.15 -0.04 4.32 4.38 2j0iA1 THR 449 HG23 -0.03 0.08 -0.05 -0.04 1.22 1.18 2j0iA1 HIS 450 H 0.13 0.16 0.12 -0.55 8.41 8.28 2j0iA1 HIS 450 HA -0.04 0.15 0.27 -0.75 4.63 4.25 2j0iA1 HIS 450 HB2 -0.02 0.10 0.05 -0.04 3.26 3.34 2j0iA1 HIS 450 HB3 -0.04 -0.02 0.08 -0.04 3.20 3.17 2j0iA1 HIS 450 HD2 -0.01 0.06 -0.19 -0.04 6.97 6.78 2j0iA1 HIS 450 HE1 -0.01 0.03 -0.00 -0.04 7.75 7.72 2j0iA1 ASP 451 H -0.57 -0.05 -0.36 -0.55 8.40 6.87 2j0iA1 ASP 451 HA -0.23 0.30 0.78 -0.75 4.63 4.72 2j0iA1 ASP 451 HB2 -0.21 0.03 0.10 -0.04 2.71 2.60 2j0iA1 ASP 451 HB3 -0.62 0.03 -0.03 -0.04 2.70 2.04 2j0iA1 GLY 452 H -0.13 0.44 -0.39 -0.55 8.43 7.80 2j0iA1 GLY 452 HA2 -0.06 0.08 0.13 -0.51 4.01 3.66 2j0iA1 GLY 452 HA3 -0.06 0.28 0.31 -0.51 4.01 4.03 2j0iA1 ARG 453 H -0.09 -0.11 -0.14 -0.55 8.46 7.57 2j0iA1 ARG 453 HA -0.04 0.16 0.65 -0.75 4.34 4.36 2j0iA1 ARG 453 HB2 -0.05 -0.14 0.04 -0.04 1.90 1.72 2j0iA1 ARG 453 HB3 -0.03 0.14 0.01 -0.04 1.80 1.89 2j0iA1 ARG 453 HG2 -0.04 0.07 -0.01 -0.04 1.67 1.64 2j0iA1 ARG 453 HG3 -0.07 -0.06 -0.14 -0.04 1.67 1.36 2j0iA1 ARG 453 HD2 -0.03 0.08 -0.01 -0.04 3.22 3.22 2j0iA1 ARG 453 HD3 -0.04 0.03 -0.02 -0.04 3.22 3.16 2j0iA1 VAL 454 H -0.01 0.19 0.18 -0.55 8.24 8.04 2j0iA1 VAL 454 HA -0.02 0.27 0.77 -0.75 4.13 4.40 2j0iA1 VAL 454 HB -0.00 -0.03 0.13 -0.04 2.12 2.18 2j0iA1 VAL 454 HG13 -0.01 -0.00 -0.15 -0.04 0.97 0.77 2j0iA1 VAL 454 HG23 -0.02 0.03 -0.17 -0.04 0.95 0.75 2j0iA1 LYS 455 H -0.00 0.73 0.28 -0.55 8.42 8.88 2j0iA1 LYS 455 HA 0.05 0.22 0.72 -0.75 4.32 4.56 2j0iA1 LYS 455 HB2 0.02 -0.07 -0.19 -0.04 1.87 1.59 2j0iA1 LYS 455 HB3 0.06 -0.04 -0.40 -0.04 1.79 1.36 2j0iA1 LYS 455 HG2 0.04 0.25 -0.29 -0.04 1.46 1.41 2j0iA1 LYS 455 HG3 0.01 -0.10 -0.51 -0.04 1.46 0.82 2j0iA1 LYS 455 HD2 0.02 -0.11 -0.26 -0.04 1.69 1.30 2j0iA1 LYS 455 HD3 0.05 0.09 -0.39 -0.04 1.68 1.38 2j0iA1 LYS 455 HE2 0.01 0.21 -0.05 -0.04 2.99 3.13 2j0iA1 LYS 455 HE3 0.01 -0.14 -0.15 -0.04 2.99 2.66 2j0iA1 LEU 456 H 0.09 0.78 0.26 -0.55 8.37 8.95 2j0iA1 LEU 456 HA -0.01 0.14 0.80 -0.75 4.35 4.53 2j0iA1 LEU 456 HB2 -0.00 0.00 0.16 -0.04 1.64 1.76 2j0iA1 LEU 456 HB3 0.17 -0.02 0.23 -0.04 1.64 1.98 2j0iA1 LEU 456 HG -0.21 0.07 -0.13 -0.04 1.64 1.32 2j0iA1 LEU 456 HD13 -0.44 0.01 0.01 -0.04 0.93 0.47 2j0iA1 LEU 456 HD23 -0.13 -0.02 -0.04 -0.04 0.89 0.65 2j0iA1 SER 457 H 0.02 0.82 0.38 -0.55 8.46 9.13 2j0iA1 SER 457 HA 0.34 0.15 0.65 -0.75 4.49 4.87 2j0iA1 SER 457 HB2 0.07 0.02 -0.18 -0.04 3.95 3.82 2j0iA1 SER 457 HB3 0.04 0.06 -0.00 -0.04 3.93 3.99 2j0iA1 ASP 458 H 0.10 0.12 0.08 -0.55 8.40 8.16 2j0iA1 ASP 458 HA -0.02 -0.04 0.31 -0.75 4.63 4.13 2j0iA1 ASP 458 HB2 -0.04 0.08 -0.35 -0.04 2.71 2.36 2j0iA1 ASP 458 HB3 -0.12 0.02 0.18 -0.04 2.70 2.74 2j0iA1 PHE 459 H 0.23 0.11 -0.08 -0.55 8.34 8.05 2j0iA1 PHE 459 HA -0.47 0.24 0.55 -0.75 4.62 4.18 2j0iA1 PHE 459 HB2 -0.09 -0.01 -0.02 -0.04 3.15 2.99 2j0iA1 PHE 459 HB3 -0.12 0.03 0.08 -0.04 3.06 3.01 2j0iA1 PHE 459 HD2 -0.07 -0.09 -0.20 -0.04 7.28 6.88 2j0iA1 PHE 459 HE2 -0.01 0.08 -0.25 -0.04 7.38 7.16 2j0iA1 PHE 459 HZ -0.01 -0.01 -0.13 -0.04 7.32 7.13 2j0iA1 GLY 460 H -0.12 0.06 -0.47 -0.55 8.43 7.35 2j0iA1 GLY 460 HA2 0.04 0.03 0.21 -0.51 4.01 3.78 2j0iA1 GLY 460 HA3 -0.07 -0.02 0.19 -0.51 4.01 3.60 2j0iA1 PHE 461 H -0.10 0.09 -0.40 -0.55 8.34 7.38 2j0iA1 PHE 461 HA 0.00 0.17 0.80 -0.75 4.62 4.84 2j0iA1 PHE 461 HB2 -0.07 0.03 -0.14 -0.04 3.15 2.92 2j0iA1 PHE 461 HB3 -0.01 0.03 0.01 -0.04 3.06 3.05 2j0iA1 PHE 461 HD2 0.00 0.12 -0.27 -0.04 7.28 7.09 2j0iA1 PHE 461 HE2 0.01 0.01 -0.11 -0.04 7.38 7.25 2j0iA1 PHE 461 HZ 0.01 -0.03 -0.04 -0.04 7.32 7.22 2j0iA1 CYS 462 H 0.05 0.34 -0.27 -0.55 8.50 8.07 2j0iA1 CYS 462 HA 0.03 0.23 0.33 -0.75 4.58 4.42 2j0iA1 CYS 462 HB2 0.12 0.04 0.06 -0.04 2.97 3.14 2j0iA1 CYS 462 HB3 0.04 -0.13 0.12 -0.04 2.97 2.96 2j0iA1 ALA 463 H 0.09 0.51 0.32 -0.55 8.40 8.77 2j0iA1 ALA 463 HA 0.07 0.12 0.71 -0.75 4.34 4.48 2j0iA1 ALA 463 HB3 0.06 0.01 -0.06 -0.04 1.41 1.39 2j0iA1 GLN 464 H 0.04 0.19 0.14 -0.55 8.47 8.30 2j0iA1 GLN 464 HA 0.05 0.31 0.95 -0.75 4.36 4.91 2j0iA1 GLN 464 HB2 0.04 -0.03 -0.03 -0.04 2.15 2.09 2j0iA1 GLN 464 HB3 0.03 -0.07 0.12 -0.04 2.02 2.05 2j0iA1 GLN 464 HG2 0.03 -0.08 -0.06 -0.04 2.40 2.24 2j0iA1 GLN 464 HG3 0.03 0.08 -0.26 -0.04 2.39 2.19 2j0iA1 GLN 464 HE21 0.06 0.47 0.21 -0.04 6.97 7.66 2j0iA1 GLN 464 HE22 0.04 0.34 0.16 -0.04 7.69 8.19 2j0iA1 VAL 465 H 0.03 0.70 0.31 -0.55 8.24 8.73 2j0iA1 VAL 465 HA -0.01 0.22 0.88 -0.75 4.13 4.46 2j0iA1 VAL 465 HB -0.02 0.03 0.09 -0.04 2.12 2.19 2j0iA1 VAL 465 HG13 -0.04 -0.01 -0.28 -0.04 0.97 0.61 2j0iA1 VAL 465 HG23 0.01 0.03 0.00 -0.04 0.95 0.95 2j0iA1 SER 466 H -0.01 0.60 0.01 -0.55 8.46 8.52 2j0iA1 SER 466 HA 0.01 0.24 0.76 -0.75 4.49 4.74 2j0iA1 SER 466 HB2 0.01 -0.10 0.10 -0.04 3.95 3.92 2j0iA1 SER 466 HB3 0.01 0.16 -0.22 -0.04 3.93 3.84 2j0iA1 LYS 467 H 0.01 0.18 0.11 -0.55 8.42 8.16 2j0iA1 LYS 467 HA 0.00 0.12 0.44 -0.75 4.32 4.14 2j0iA1 LYS 467 HB2 0.01 -0.05 0.12 -0.04 1.87 1.90 2j0iA1 LYS 467 HB3 0.00 0.03 0.03 -0.04 1.79 1.82 2j0iA1 GLU 468 H -0.00 0.00 -0.19 -0.55 8.60 7.87 2j0iA1 GLU 468 HA -0.01 0.13 0.50 -0.75 4.29 4.16 2j0iA1 GLU 468 HB2 -0.01 -0.02 0.02 -0.04 2.09 2.04 2j0iA1 GLU 468 HB3 -0.01 0.04 0.01 -0.04 1.99 1.99 2j0iA1 GLU 468 HG2 -0.00 0.02 0.00 -0.04 2.34 2.32 2j0iA1 GLU 468 HG3 -0.00 0.03 -0.02 -0.04 2.34 2.30 2j0iA1 VAL 469 H -0.01 -0.04 -0.35 -0.55 8.24 7.30 2j0iA1 VAL 469 HA -0.02 0.22 0.86 -0.75 4.13 4.43 2j0iA1 VAL 469 HB -0.02 -0.05 0.18 -0.04 2.12 2.19 2j0iA1 VAL 469 HG13 -0.04 0.02 0.06 -0.04 0.97 0.98 2j0iA1 VAL 469 HG23 -0.02 -0.01 -0.15 -0.04 0.95 0.72 2j0iA1 PRO 470 HA -0.02 0.07 0.40 -0.51 4.44 4.39 2j0iA1 PRO 470 HB2 -0.02 -0.03 -0.06 -0.04 2.28 2.13 2j0iA1 PRO 470 HB3 -0.01 -0.01 0.07 -0.04 2.02 2.02 2j0iA1 PRO 470 HG2 -0.01 -0.03 0.01 -0.04 2.03 1.96 2j0iA1 PRO 470 HG3 -0.01 0.21 0.01 -0.04 2.03 2.20 2j0iA1 PRO 470 HD2 -0.03 0.04 0.08 -0.04 3.68 3.73 2j0iA1 PRO 470 HD3 -0.02 0.26 -0.35 -0.04 3.65 3.50 2j0iA1 ARG 471 H -0.06 0.14 -0.25 -0.55 8.46 7.73 2j0iA1 ARG 471 HA -0.12 0.24 0.91 -0.75 4.34 4.61 2j0iA1 ARG 471 HB2 -0.09 -0.06 -0.11 -0.04 1.90 1.60 2j0iA1 ARG 471 HB3 -0.15 0.04 -0.13 -0.04 1.80 1.51 2j0iA1 ARG 472 H -0.47 0.56 0.30 -0.55 8.46 8.30 2j0iA1 ARG 472 HA -0.21 0.17 0.86 -0.75 4.34 4.40 2j0iA1 ARG 472 HB2 -0.87 -0.00 -0.01 -0.04 1.90 0.98 2j0iA1 ARG 472 HB3 -0.23 -0.06 0.08 -0.04 1.80 1.55 2j0iA1 ARG 472 HG2 -0.15 0.01 -0.16 -0.04 1.67 1.33 2j0iA1 ARG 472 HG3 -0.04 -0.03 -0.11 -0.04 1.67 1.45 2j0iA1 ARG 472 HD2 -0.10 0.13 -0.33 -0.04 3.22 2.88 2j0iA1 ARG 472 HD3 -0.04 0.09 -0.23 -0.04 3.22 3.01 2j0iA1 LYS 473 H -0.16 0.11 0.07 -0.55 8.42 7.89 2j0iA1 LYS 473 HA -0.11 0.25 0.72 -0.75 4.32 4.43 2j0iA1 LYS 473 HB2 -0.03 0.08 0.06 -0.04 1.87 1.94 2j0iA1 LYS 473 HB3 -0.08 0.01 -0.13 -0.04 1.79 1.55 2j0iA1 LYS 473 HG2 -0.04 -0.00 -0.00 -0.04 1.46 1.37 2j0iA1 LYS 473 HG3 -0.05 -0.05 0.07 -0.04 1.46 1.39 2j0iA1 LYS 473 HD2 -0.01 0.05 -0.02 -0.04 1.69 1.67 2j0iA1 LYS 473 HD3 -0.01 0.04 0.01 -0.04 1.68 1.67 2j0iA1 LYS 473 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.91 2j0iA1 LYS 473 HE3 -0.02 -0.02 -0.00 -0.04 2.99 2.90 2j0iA1 LEU 475 HA -0.00 -0.02 0.04 -0.75 4.35 3.62 2j0iA1 LEU 475 HB2 -0.01 0.07 0.20 -0.04 1.64 1.86 2j0iA1 LEU 475 HB3 -0.03 -0.08 0.17 -0.04 1.64 1.65 2j0iA1 LEU 475 HG -0.05 -0.07 -0.22 -0.04 1.64 1.26 2j0iA1 LEU 475 HD13 -0.05 0.02 -0.11 -0.04 0.93 0.75 2j0iA1 LEU 475 HD23 -0.04 -0.01 -0.02 -0.04 0.89 0.78 2j0iA1 VAL 476 H -0.03 0.18 0.03 -0.55 8.24 7.87 2j0iA1 VAL 476 HA -0.23 0.11 0.88 -0.75 4.13 4.14 2j0iA1 VAL 476 HB 0.01 -0.04 0.06 -0.04 2.12 2.12 2j0iA1 VAL 476 HG13 -0.26 0.03 -0.09 -0.04 0.97 0.61 2j0iA1 VAL 476 HG23 -0.08 0.02 -0.15 -0.04 0.95 0.69 2j0iA1 GLY 477 H -0.26 0.22 0.16 -0.55 8.43 8.00 2j0iA1 GLY 477 HA2 0.23 0.18 0.28 -0.51 4.01 4.18 2j0iA1 GLY 477 HA3 0.08 0.13 0.70 -0.51 4.01 4.40 2j0iA1 THR 478 H 0.22 0.22 0.06 -0.55 8.28 8.23 2j0iA1 THR 478 HA 0.21 0.24 0.88 -0.75 4.39 4.97 2j0iA1 THR 478 HB 0.25 -0.02 0.06 -0.04 4.32 4.57 2j0iA1 THR 478 HG23 0.41 -0.02 -0.06 -0.04 1.22 1.51 2j0iA1 PRO 479 HA -0.01 0.10 0.13 -0.51 4.44 4.15 2j0iA1 PRO 479 HB2 -0.67 -0.00 0.11 -0.04 2.28 1.68 2j0iA1 PRO 479 HB3 -0.27 0.10 0.03 -0.04 2.02 1.83 2j0iA1 PRO 479 HG2 -0.06 0.02 0.08 -0.04 2.03 2.03 2j0iA1 PRO 479 HG3 -0.05 0.08 0.03 -0.04 2.03 2.05 2j0iA1 PRO 479 HD2 0.19 0.07 0.16 -0.04 3.68 4.05 2j0iA1 PRO 479 HD3 0.09 0.24 0.16 -0.04 3.65 4.11 2j0iA1 TYR 480 H 0.21 0.05 -0.14 -0.55 8.29 7.85 2j0iA1 TYR 480 HA 0.04 0.14 0.12 -0.75 4.56 4.10 2j0iA1 TYR 480 HB2 -0.85 -0.07 -0.00 -0.04 3.06 2.09 2j0iA1 TYR 480 HB3 -0.38 0.13 -0.00 -0.04 2.98 2.69 2j0iA1 TYR 480 HD2 0.29 0.04 -0.09 -0.04 7.15 7.34 2j0iA1 TYR 480 HE2 0.11 0.09 -0.05 -0.04 6.85 6.96 2j0iA1 TRP 481 H 0.67 0.37 -0.21 -0.55 7.97 8.24 2j0iA1 TRP 481 HA 0.20 0.16 0.72 -0.75 4.62 4.95 2j0iA1 TRP 481 HB2 0.13 -0.03 0.05 -0.04 3.23 3.35 2j0iA1 TRP 481 HB3 0.12 0.03 0.16 -0.04 3.23 3.50 2j0iA1 TRP 481 HD1 0.02 0.14 0.02 -0.04 7.22 7.36 2j0iA1 TRP 481 HE1 -0.05 -0.08 -0.11 -0.04 10.20 9.93 2j0iA1 TRP 481 HE3 0.24 0.05 -0.12 -0.04 7.59 7.72 2j0iA1 TRP 481 HZ2 -0.15 -0.01 -0.01 -0.04 7.44 7.23 2j0iA1 TRP 481 HZ3 0.42 -0.01 -0.05 -0.04 7.13 7.45 2j0iA1 TRP 481 HH2 -0.03 0.04 -0.00 -0.04 7.19 7.15 2j0iA1 MET 482 H 0.23 0.40 -0.25 -0.55 8.47 8.30 2j0iA1 MET 482 HA 0.12 -0.05 0.31 -0.75 4.52 4.15 2j0iA1 MET 482 HB2 0.00 0.10 -0.06 -0.04 2.15 2.15 2j0iA1 MET 482 HB3 -0.06 -0.02 -0.09 -0.04 2.03 1.83 2j0iA1 MET 482 HG2 0.08 -0.09 -0.24 -0.04 2.63 2.34 2j0iA1 MET 482 HG3 0.13 0.11 -0.50 -0.04 2.56 2.25 2j0iA1 MET 482 HE3 0.03 -0.08 -0.59 -0.04 2.10 1.42 2j0iA1 ALA 483 H -0.11 0.02 0.18 -0.55 8.40 7.93 2j0iA1 ALA 483 HA -1.35 0.22 0.45 -0.75 4.34 2.91 2j0iA1 ALA 483 HB3 -0.25 -0.01 0.19 -0.04 1.41 1.29 2j0iA1 PRO 484 HA -0.32 0.13 0.38 -0.51 4.44 4.12 2j0iA1 PRO 484 HB2 -0.30 0.05 0.02 -0.04 2.28 2.00 2j0iA1 PRO 484 HB3 -0.40 0.32 0.07 -0.04 2.02 1.97 2j0iA1 PRO 484 HG2 -0.58 0.08 0.18 -0.04 2.03 1.66 2j0iA1 PRO 484 HG3 -1.05 0.09 0.07 -0.04 2.03 1.10 2j0iA1 PRO 484 HD2 -1.46 0.01 0.24 -0.04 3.68 2.43 2j0iA1 PRO 484 HD3 -2.81 0.23 0.16 -0.04 3.65 1.19 2j0iA1 GLU 485 H -0.31 0.15 -0.07 -0.55 8.60 7.82 2j0iA1 GLU 485 HA -0.11 0.14 0.44 -0.75 4.29 4.01 2j0iA1 GLU 485 HB2 -0.04 0.03 0.07 -0.04 2.09 2.11 2j0iA1 GLU 485 HB3 -0.11 0.10 0.13 -0.04 1.99 2.07 2j0iA1 GLU 485 HG2 -0.05 0.06 -0.31 -0.04 2.34 2.00 2j0iA1 GLU 485 HG3 -0.00 0.01 -0.04 -0.04 2.34 2.26 2j0iA1 LEU 486 H -0.24 0.02 -0.33 -0.55 8.37 7.26 2j0iA1 LEU 486 HA -0.14 0.17 0.57 -0.75 4.35 4.19 2j0iA1 LEU 486 HB2 -0.72 -0.08 0.07 -0.04 1.64 0.88 2j0iA1 LEU 486 HB3 -0.32 0.06 0.10 -0.04 1.64 1.44 2j0iA1 LEU 486 HG -0.23 0.04 -0.20 -0.04 1.64 1.21 2j0iA1 LEU 486 HD13 -0.25 -0.04 -0.13 -0.04 0.93 0.46 2j0iA1 LEU 486 HD23 -0.53 0.04 0.05 -0.04 0.89 0.41 2j0iA1 ILE 487 H -0.19 0.49 -0.17 -0.55 8.25 7.83 2j0iA1 ILE 487 HA -0.08 0.00 0.35 -0.75 4.18 3.70 2j0iA1 ILE 487 HB -0.15 0.13 0.09 -0.04 1.89 1.93 2j0iA1 ILE 487 HG12 -0.08 -0.10 -0.08 -0.04 1.49 1.19 2j0iA1 ILE 487 HG13 -0.13 0.07 -0.15 -0.04 1.21 0.96 2j0iA1 ILE 487 HG23 -0.08 0.02 -0.10 -0.04 0.93 0.73 2j0iA1 ILE 487 HD13 -0.08 0.01 -0.08 -0.04 0.88 0.69 2j0iA1 SER 488 H -0.10 0.20 -0.43 -0.55 8.46 7.58 2j0iA1 SER 488 HA -0.05 0.11 0.58 -0.75 4.49 4.38 2j0iA1 SER 488 HB2 -0.06 -0.08 0.08 -0.04 3.95 3.85 2j0iA1 SER 488 HB3 -0.05 -0.07 0.13 -0.04 3.93 3.90 2j0iA1 ARG 489 H -0.01 0.34 -0.55 -0.55 8.46 7.68 2j0iA1 ARG 489 HA 0.06 0.11 0.26 -0.75 4.34 4.01 2j0iA1 ARG 489 HB2 -0.00 0.06 -0.03 -0.04 1.90 1.89 2j0iA1 ARG 489 HB3 0.01 -0.06 0.15 -0.04 1.80 1.85 2j0iA1 ARG 489 HG2 -0.02 0.02 -0.37 -0.04 1.67 1.26 2j0iA1 ARG 489 HG3 -0.01 -0.10 -0.07 -0.04 1.67 1.45 2j0iA1 ARG 489 HD2 0.01 0.24 0.00 -0.04 3.22 3.43 2j0iA1 ARG 489 HD3 -0.01 -0.08 0.01 -0.04 3.22 3.11 2j0iA1 LEU 490 H 0.01 0.25 -0.31 -0.55 8.37 7.77 2j0iA1 LEU 490 HA 0.01 0.08 0.70 -0.75 4.35 4.38 2j0iA1 LEU 490 HB2 0.01 -0.03 0.06 -0.04 1.64 1.64 2j0iA1 LEU 490 HB3 0.01 0.03 -0.08 -0.04 1.64 1.57 2j0iA1 LEU 490 HG -0.01 -0.01 0.03 -0.04 1.64 1.61 2j0iA1 LEU 490 HD13 -0.02 0.02 -0.08 -0.04 0.93 0.80 2j0iA1 LEU 490 HD23 -0.02 -0.04 0.02 -0.04 0.89 0.81 2j0iA1 PRO 491 HA -0.11 0.19 0.47 -0.51 4.44 4.49 2j0iA1 PRO 491 HB2 -0.03 -0.05 0.03 -0.04 2.28 2.18 2j0iA1 PRO 491 HB3 -0.07 0.00 -0.00 -0.04 2.02 1.91 2j0iA1 PRO 491 HG2 -0.02 -0.03 0.08 -0.04 2.03 2.02 2j0iA1 PRO 491 HG3 -0.03 0.02 0.06 -0.04 2.03 2.04 2j0iA1 PRO 491 HD2 -0.01 0.02 0.27 -0.04 3.68 3.92 2j0iA1 PRO 491 HD3 -0.01 0.24 0.18 -0.04 3.65 4.01 2j0iA1 TYR 492 H -0.38 0.49 0.38 -0.55 8.29 8.22 2j0iA1 TYR 492 HA -0.03 0.11 0.85 -0.75 4.56 4.73 2j0iA1 TYR 492 HB2 -0.03 -0.19 0.09 -0.04 3.06 2.89 2j0iA1 TYR 492 HB3 -0.04 0.20 -0.10 -0.04 2.98 3.01 2j0iA1 TYR 492 HD2 -0.03 0.16 -0.13 -0.04 7.15 7.11 2j0iA1 TYR 492 HE2 -0.01 0.04 -0.16 -0.04 6.85 6.68 2j0iA1 GLY 493 H 0.13 0.03 0.16 -0.55 8.43 8.20 2j0iA1 GLY 493 HA2 0.01 0.30 0.89 -0.51 4.01 4.71 2j0iA1 GLY 493 HA3 0.01 0.09 0.39 -0.51 4.01 3.99 2j0iA1 PRO 494 HA -0.21 0.02 0.47 -0.51 4.44 4.21 2j0iA1 PRO 494 HB2 -0.35 0.01 0.03 -0.04 2.28 1.94 2j0iA1 PRO 494 HB3 -1.28 0.04 0.13 -0.04 2.02 0.87 2j0iA1 PRO 494 HG2 -0.10 0.12 0.09 -0.04 2.03 2.09 2j0iA1 PRO 494 HG3 -0.12 0.12 0.02 -0.04 2.03 2.00 2j0iA1 PRO 494 HD2 -0.05 0.12 0.22 -0.04 3.68 3.94 2j0iA1 PRO 494 HD3 -0.03 0.28 0.20 -0.04 3.65 4.06 2j0iA1 GLU 495 H -0.02 0.14 -0.38 -0.55 8.60 7.79 2j0iA1 GLU 495 HA 0.03 0.08 0.34 -0.75 4.29 3.99 2j0iA1 GLU 495 HB2 0.04 -0.04 0.02 -0.04 2.09 2.07 2j0iA1 GLU 495 HB3 0.05 0.13 0.11 -0.04 1.99 2.24 2j0iA1 GLU 495 HG2 0.03 0.25 0.00 -0.04 2.34 2.58 2j0iA1 GLU 495 HG3 0.02 -0.01 0.02 -0.04 2.34 2.33 2j0iA1 VAL 496 H 0.04 0.39 -0.28 -0.55 8.24 7.84 2j0iA1 VAL 496 HA 0.04 0.06 0.47 -0.75 4.13 3.95 2j0iA1 VAL 496 HB -0.11 -0.04 0.11 -0.04 2.12 2.05 2j0iA1 VAL 496 HG13 -0.26 0.02 0.06 -0.04 0.97 0.75 2j0iA1 VAL 496 HG23 0.02 0.05 -0.03 -0.04 0.95 0.95 2j0iA1 ASP 497 H 0.09 0.43 -0.12 -0.55 8.40 8.25 2j0iA1 ASP 497 HA 0.13 -0.02 0.50 -0.75 4.63 4.48 2j0iA1 ASP 497 HB2 0.31 0.27 0.18 -0.04 2.71 3.43 2j0iA1 ASP 497 HB3 0.17 -0.01 0.02 -0.04 2.70 2.84 2j0iA1 ILE 498 H 0.14 0.31 -0.24 -0.55 8.25 7.91 2j0iA1 ILE 498 HA 0.07 -0.01 0.44 -0.75 4.18 3.92 2j0iA1 ILE 498 HB 0.10 0.21 0.21 -0.04 1.89 2.36 2j0iA1 ILE 498 HG12 0.16 -0.03 0.05 -0.04 1.49 1.62 2j0iA1 ILE 498 HG13 0.10 0.15 0.06 -0.04 1.21 1.48 2j0iA1 ILE 498 HG23 -0.01 0.09 -0.03 -0.04 0.93 0.94 2j0iA1 ILE 498 HD13 0.13 -0.05 -0.13 -0.04 0.88 0.79 2j0iA1 TRP 499 H 0.28 0.34 -0.00 -0.55 7.97 8.04 2j0iA1 TRP 499 HA -0.02 0.18 0.47 -0.75 4.62 4.49 2j0iA1 TRP 499 HB2 -0.01 0.07 0.17 -0.04 3.23 3.42 2j0iA1 TRP 499 HB3 0.01 0.02 0.21 -0.04 3.23 3.42 2j0iA1 TRP 499 HD1 0.05 0.14 -0.51 -0.04 7.22 6.86 2j0iA1 TRP 499 HE1 0.01 0.12 -0.20 -0.04 10.20 10.09 2j0iA1 TRP 499 HE3 -0.02 0.14 -0.01 -0.04 7.59 7.67 2j0iA1 TRP 499 HZ2 0.01 0.05 -0.03 -0.04 7.44 7.44 2j0iA1 TRP 499 HZ3 -0.01 -0.07 -0.62 -0.04 7.13 6.39 2j0iA1 TRP 499 HH2 -0.00 0.03 -0.07 -0.04 7.19 7.11 2j0iA1 SER 500 H 0.31 0.45 -0.07 -0.55 8.46 8.61 2j0iA1 SER 500 HA 0.34 0.17 0.43 -0.75 4.49 4.68 2j0iA1 SER 500 HB2 0.15 -0.07 0.16 -0.04 3.95 4.16 2j0iA1 SER 500 HB3 0.22 0.12 0.10 -0.04 3.93 4.32 2j0iA1 LEU 501 H 0.07 0.51 -0.32 -0.55 8.37 8.08 2j0iA1 LEU 501 HA 0.04 -0.07 0.38 -0.75 4.35 3.94 2j0iA1 LEU 501 HB2 0.02 -0.00 0.07 -0.04 1.64 1.69 2j0iA1 LEU 501 HB3 -0.00 0.22 0.13 -0.04 1.64 1.94 2j0iA1 LEU 501 HG 0.03 0.00 -0.23 -0.04 1.64 1.40 2j0iA1 LEU 501 HD13 0.04 -0.04 -0.04 -0.04 0.93 0.85 2j0iA1 LEU 501 HD23 0.05 -0.00 -0.08 -0.04 0.89 0.83 2j0iA1 GLY 502 H -0.12 0.55 -0.22 -0.55 8.43 8.09 2j0iA1 GLY 502 HA2 -0.18 -0.06 0.43 -0.51 4.01 3.70 2j0iA1 GLY 502 HA3 -0.35 0.14 0.28 -0.51 4.01 3.57 2j0iA1 ILE 503 H -0.18 0.50 -0.18 -0.55 8.25 7.84 2j0iA1 ILE 503 HA -0.22 0.02 0.47 -0.75 4.18 3.70 2j0iA1 ILE 503 HB 0.16 0.13 0.16 -0.04 1.89 2.30 2j0iA1 ILE 503 HG12 -0.38 0.15 -0.02 -0.04 1.49 1.20 2j0iA1 ILE 503 HG13 0.12 0.11 0.01 -0.04 1.21 1.41 2j0iA1 ILE 503 HG23 -0.56 -0.01 -0.05 -0.04 0.93 0.27 2j0iA1 ILE 503 HD13 -0.26 -0.02 -0.02 -0.04 0.88 0.54 2j0iA1 MET 504 H 0.13 0.54 -0.21 -0.55 8.47 8.39 2j0iA1 MET 504 HA 0.24 -0.06 0.48 -0.75 4.52 4.42 2j0iA1 MET 504 HB2 0.14 0.06 -0.02 -0.04 2.15 2.28 2j0iA1 MET 504 HB3 0.06 0.17 0.02 -0.04 2.03 2.24 2j0iA1 MET 504 HG2 0.05 0.03 -0.12 -0.04 2.63 2.54 2j0iA1 MET 504 HG3 0.09 -0.19 -0.02 -0.04 2.56 2.40 2j0iA1 MET 504 HE3 0.00 0.02 -0.16 -0.04 2.10 1.92 2j0iA1 VAL 505 H -0.01 0.55 -0.23 -0.55 8.24 7.99 2j0iA1 VAL 505 HA 0.02 -0.02 0.45 -0.75 4.13 3.82 2j0iA1 VAL 505 HB -0.07 0.24 0.16 -0.04 2.12 2.41 2j0iA1 VAL 505 HG13 -0.04 -0.03 -0.12 -0.04 0.97 0.74 2j0iA1 VAL 505 HG23 0.10 0.05 -0.03 -0.04 0.95 1.03 2j0iA1 ILE 506 H -0.10 0.54 -0.14 -0.55 8.25 7.99 2j0iA1 ILE 506 HA -0.10 -0.06 0.49 -0.75 4.18 3.76 2j0iA1 ILE 506 HB -0.18 0.20 0.18 -0.04 1.89 2.05 2j0iA1 ILE 506 HG12 -0.15 -0.12 -0.03 -0.04 1.49 1.14 2j0iA1 ILE 506 HG13 -0.19 0.22 0.05 -0.04 1.21 1.25 2j0iA1 ILE 506 HG23 -0.17 0.01 -0.05 -0.04 0.93 0.68 2j0iA1 ILE 506 HD13 -0.21 0.02 -0.11 -0.04 0.88 0.54 2j0iA1 GLU 507 H -0.04 0.50 -0.23 -0.55 8.60 8.29 2j0iA1 GLU 507 HA -0.09 -0.02 0.18 -0.75 4.29 3.60 2j0iA1 GLU 507 HB2 0.06 0.23 0.11 -0.04 2.09 2.46 2j0iA1 GLU 507 HB3 0.02 -0.02 -0.17 -0.04 1.99 1.78 2j0iA1 GLU 507 HG2 -0.01 -0.02 -0.15 -0.04 2.34 2.11 2j0iA1 GLU 507 HG3 0.16 0.18 -0.05 -0.04 2.34 2.59 2j0iA1 MET 508 H -0.01 0.46 -0.27 -0.55 8.47 8.10 2j0iA1 MET 508 HA -0.01 0.05 0.40 -0.75 4.52 4.20 2j0iA1 MET 508 HB2 0.01 0.08 0.12 -0.04 2.15 2.31 2j0iA1 MET 508 HB3 0.01 -0.07 0.01 -0.04 2.03 1.93 2j0iA1 MET 508 HG2 0.01 -0.04 -0.03 -0.04 2.63 2.52 2j0iA1 MET 508 HG3 0.02 0.18 -0.00 -0.04 2.56 2.71 2j0iA1 MET 508 HE3 0.05 -0.01 -0.18 -0.04 2.10 1.92 2j0iA1 VAL 509 H -0.05 0.33 -0.28 -0.55 8.24 7.69 2j0iA1 VAL 509 HA -0.04 0.13 0.73 -0.75 4.13 4.20 2j0iA1 VAL 509 HB -0.07 0.01 0.14 -0.04 2.12 2.16 2j0iA1 VAL 509 HG13 -0.07 -0.04 -0.15 -0.04 0.97 0.67 2j0iA1 VAL 509 HG23 -0.05 0.02 -0.07 -0.04 0.95 0.81 2j0iA1 ASP 510 H -0.07 0.75 0.17 -0.55 8.40 8.70 2j0iA1 ASP 510 HA -0.06 0.09 0.68 -0.75 4.63 4.59 2j0iA1 ASP 510 HB2 -0.11 0.27 0.16 -0.04 2.71 2.99 2j0iA1 ASP 510 HB3 -0.09 -0.02 0.08 -0.04 2.70 2.63 2j0iA1 GLY 511 H -0.07 0.40 0.06 -0.55 8.43 8.27 2j0iA1 GLY 511 HA2 -0.06 0.21 0.40 -0.51 4.01 4.04 2j0iA1 GLY 511 HA3 -0.07 0.13 0.79 -0.51 4.01 4.35 2j0iA1 GLU 512 H -0.14 0.20 -0.16 -0.55 8.60 7.96 2j0iA1 GLU 512 HA -0.35 0.07 0.55 -0.75 4.29 3.80 2j0iA1 GLU 512 HB2 -0.47 0.00 0.06 -0.04 2.09 1.64 2j0iA1 GLU 512 HB3 -0.20 0.11 -0.11 -0.04 1.99 1.75 2j0iA1 GLU 512 HG2 -0.09 0.06 -0.23 -0.04 2.34 2.03 2j0iA1 GLU 512 HG3 -0.13 -0.01 -0.20 -0.04 2.34 1.96 2j0iA1 PRO 513 HA -0.36 0.13 0.52 -0.51 4.44 4.21 2j0iA1 PRO 513 HB2 -0.68 0.23 -0.01 -0.04 2.28 1.78 2j0iA1 PRO 513 HB3 -1.10 -0.02 0.01 -0.04 2.02 0.87 2j0iA1 PRO 513 HG2 -0.78 0.05 -0.06 -0.04 2.03 1.20 2j0iA1 PRO 513 HG3 -1.67 -0.05 -0.00 -0.04 2.03 0.27 2j0iA1 PRO 513 HD2 -1.49 0.09 0.18 -0.04 3.68 2.42 2j0iA1 PRO 513 HD3 -0.64 0.08 0.12 -0.04 3.65 3.17 2j0iA1 PRO 514 HA -0.32 -0.02 0.50 -0.51 4.44 4.09 2j0iA1 PRO 514 HB2 -0.41 0.10 0.01 -0.04 2.28 1.94 2j0iA1 PRO 514 HB3 -0.66 -0.00 0.10 -0.04 2.02 1.42 2j0iA1 PRO 514 HG2 -0.20 0.11 0.07 -0.04 2.03 1.97 2j0iA1 PRO 514 HG3 -0.25 0.03 0.05 -0.04 2.03 1.81 2j0iA1 PRO 514 HD2 -0.28 0.21 0.20 -0.04 3.68 3.77 2j0iA1 PRO 514 HD3 -0.28 0.09 0.22 -0.04 3.65 3.64 2j0iA1 TYR 515 H -0.28 0.12 0.16 -0.55 8.29 7.74 2j0iA1 TYR 515 HA 0.04 -0.04 0.32 -0.75 4.56 4.14 2j0iA1 TYR 515 HB2 0.18 0.21 -0.01 -0.04 3.06 3.40 2j0iA1 TYR 515 HB3 0.10 -0.08 0.13 -0.04 2.98 3.09 2j0iA1 TYR 515 HD2 0.06 0.05 -0.11 -0.04 7.15 7.11 2j0iA1 TYR 515 HE2 0.05 0.06 -0.10 -0.04 6.85 6.81 2j0iA1 PHE 516 H 0.05 0.22 -0.24 -0.55 8.34 7.82 2j0iA1 PHE 516 HA -0.78 0.11 0.19 -0.75 4.62 3.39 2j0iA1 PHE 516 HB2 -0.34 0.32 -0.02 -0.04 3.15 3.08 2j0iA1 PHE 516 HB3 -0.21 -0.04 -0.03 -0.04 3.06 2.74 2j0iA1 PHE 516 HD2 -0.77 0.02 -0.03 -0.04 7.28 6.45 2j0iA1 PHE 516 HE2 -0.06 -0.03 0.01 -0.04 7.38 7.27 2j0iA1 PHE 516 HZ 0.07 -0.04 0.02 -0.04 7.32 7.33 2j0iA1 ASN 517 H 0.04 -0.03 -0.31 -0.55 8.53 7.68 2j0iA1 ASN 517 HA -0.12 0.00 0.60 -0.75 4.76 4.49 2j0iA1 ASN 517 HB2 0.02 0.00 -0.02 -0.04 2.88 2.84 2j0iA1 ASN 517 HB3 -0.01 0.00 0.05 -0.04 2.79 2.80 2j0iA1 ASN 517 HD21 0.02 0.04 -0.03 -0.04 7.03 7.02 2j0iA1 ASN 517 HD22 0.02 -0.03 -0.02 -0.04 7.74 7.67 2j0iA1 GLU 518 H 0.11 0.35 -0.35 -0.55 8.60 8.15 2j0iA1 GLU 518 HA 0.04 0.10 0.61 -0.75 4.29 4.29 2j0iA1 GLU 518 HB2 0.18 0.17 0.04 -0.04 2.09 2.44 2j0iA1 GLU 518 HB3 0.05 -0.04 0.04 -0.04 1.99 2.00 2j0iA1 GLU 518 HG2 0.14 -0.17 -0.05 -0.04 2.34 2.22 2j0iA1 GLU 518 HG3 0.11 0.02 -0.02 -0.04 2.34 2.41 2j0iA1 PRO 519 HA 0.05 0.19 0.60 -0.51 4.44 4.78 2j0iA1 PRO 519 HB2 -0.00 -0.21 0.05 -0.04 2.28 2.08 2j0iA1 PRO 519 HB3 0.01 0.07 0.13 -0.04 2.02 2.19 2j0iA1 PRO 519 HG2 0.00 0.03 0.10 -0.04 2.03 2.12 2j0iA1 PRO 519 HG3 0.01 0.11 0.10 -0.04 2.03 2.20 2j0iA1 PRO 519 HD2 0.02 0.03 0.21 -0.04 3.68 3.90 2j0iA1 PRO 519 HD3 0.02 0.22 0.21 -0.04 3.65 4.05 2j0iA1 PRO 520 HA -0.36 0.12 0.31 -0.51 4.44 4.00 2j0iA1 PRO 520 HB2 -0.09 0.06 0.02 -0.04 2.28 2.23 2j0iA1 PRO 520 HB3 -0.16 0.04 0.13 -0.04 2.02 1.99 2j0iA1 PRO 520 HG2 -0.01 -0.02 0.13 -0.04 2.03 2.09 2j0iA1 PRO 520 HG3 0.02 0.09 0.12 -0.04 2.03 2.21 2j0iA1 PRO 520 HD2 0.02 0.07 0.25 -0.04 3.68 3.98 2j0iA1 PRO 520 HD3 0.09 0.24 0.22 -0.04 3.65 4.15 2j0iA1 LEU 521 H -0.04 0.13 -0.11 -0.55 8.37 7.80 2j0iA1 LEU 521 HA -0.06 0.12 0.39 -0.75 4.35 4.04 2j0iA1 LEU 521 HB2 -0.03 -0.06 0.06 -0.04 1.64 1.57 2j0iA1 LEU 521 HB3 -0.04 0.06 -0.04 -0.04 1.64 1.59 2j0iA1 LEU 521 HG -0.03 -0.05 0.05 -0.04 1.64 1.57 2j0iA1 LEU 521 HD13 -0.02 0.01 0.01 -0.04 0.93 0.89 2j0iA1 LEU 521 HD23 -0.04 0.02 0.00 -0.04 0.89 0.84 2j0iA1 LYS 522 H -0.03 0.06 -0.28 -0.55 8.42 7.61 2j0iA1 LYS 522 HA -0.06 0.05 0.45 -0.75 4.32 4.01 2j0iA1 ALA 523 H -0.03 0.75 -0.12 -0.55 8.40 8.46 2j0iA1 ALA 523 HA -0.15 -0.04 0.37 -0.75 4.34 3.77 2j0iA1 ALA 523 HB3 0.08 0.05 -0.04 -0.04 1.41 1.45 2j0iA1 MET 524 H -0.11 0.59 -0.20 -0.55 8.47 8.21 2j0iA1 MET 524 HA -0.07 0.09 0.36 -0.75 4.52 4.15 2j0iA1 MET 524 HB2 -0.08 0.05 0.11 -0.04 2.15 2.19 2j0iA1 MET 524 HB3 -0.07 0.00 -0.02 -0.04 2.03 1.90 2j0iA1 MET 524 HG2 -0.08 0.07 -0.02 -0.04 2.63 2.55 2j0iA1 MET 524 HG3 -0.15 0.12 -0.01 -0.04 2.56 2.49 2j0iA1 MET 524 HE3 -0.05 0.02 -0.10 -0.04 2.10 1.93 2j0iA1 LYS 525 H -0.09 0.45 -0.17 -0.55 8.42 8.06 2j0iA1 LYS 525 HA -0.07 0.06 0.51 -0.75 4.32 4.06 2j0iA1 MET 526 H -0.19 0.50 -0.12 -0.55 8.47 8.11 2j0iA1 MET 526 HA -0.18 -0.03 0.42 -0.75 4.52 3.97 2j0iA1 MET 526 HB2 -0.79 0.15 0.13 -0.04 2.15 1.59 2j0iA1 MET 526 HB3 -0.88 -0.05 -0.01 -0.04 2.03 1.05 2j0iA1 MET 526 HG2 -0.23 -0.05 0.01 -0.04 2.63 2.31 2j0iA1 MET 526 HG3 -0.23 0.15 0.03 -0.04 2.56 2.47 2j0iA1 MET 526 HE3 -0.06 -0.03 -0.08 -0.04 2.10 1.89 2j0iA1 ILE 527 H -0.13 0.57 -0.14 -0.55 8.25 7.99 2j0iA1 ILE 527 HA 0.16 0.03 0.44 -0.75 4.18 4.04 2j0iA1 ILE 527 HB -0.02 0.06 0.08 -0.04 1.89 1.98 2j0iA1 ILE 527 HG12 0.32 -0.04 -0.03 -0.04 1.49 1.71 2j0iA1 ILE 527 HG13 0.18 -0.02 -0.01 -0.04 1.21 1.33 2j0iA1 ILE 527 HG23 0.01 0.02 -0.19 -0.04 0.93 0.73 2j0iA1 ILE 527 HD13 0.11 -0.03 -0.18 -0.04 0.88 0.74 2j0iA1 ARG 528 H -0.08 0.42 -0.28 -0.55 8.46 7.97 2j0iA1 ARG 528 HA -0.11 -0.02 0.43 -0.75 4.34 3.89 2j0iA1 ARG 528 HB2 -0.08 0.06 0.11 -0.04 1.90 1.94 2j0iA1 ARG 528 HB3 -0.07 0.06 0.16 -0.04 1.80 1.92 2j0iA1 ARG 528 HG2 -0.06 -0.03 -0.12 -0.04 1.67 1.42 2j0iA1 ARG 528 HG3 -0.08 -0.01 -0.07 -0.04 1.67 1.47 2j0iA1 ARG 528 HD2 -0.05 -0.02 -0.07 -0.04 3.22 3.03 2j0iA1 ARG 528 HD3 -0.06 0.01 -0.08 -0.04 3.22 3.05 2j0iA1 ASP 529 H -0.06 0.33 -0.17 -0.55 8.40 7.95 2j0iA1 ASP 529 HA -0.03 0.09 0.55 -0.75 4.63 4.48 2j0iA1 ASP 529 HB2 -0.05 0.00 0.08 -0.04 2.71 2.70 2j0iA1 ASP 529 HB3 -0.03 -0.11 -0.00 -0.04 2.70 2.52 2j0iA1 ASN 530 H -0.01 0.50 0.02 -0.55 8.53 8.49 2j0iA1 ASN 530 HA 0.03 -0.01 0.47 -0.75 4.76 4.49 2j0iA1 ASN 530 HB2 0.11 0.18 0.06 -0.04 2.88 3.20 2j0iA1 ASN 530 HB3 0.09 -0.13 0.12 -0.04 2.79 2.83 2j0iA1 ASN 530 HD21 -0.06 -0.10 0.02 -0.04 7.03 6.84 2j0iA1 ASN 530 HD22 0.07 0.01 -0.01 -0.04 7.74 7.77 2j0iA1 LEU 531 H 0.06 -0.04 0.13 -0.55 8.37 7.98 2j0iA1 LEU 531 HA 0.08 0.09 0.48 -0.75 4.35 4.24 2j0iA1 LEU 531 HB2 0.05 -0.05 0.06 -0.04 1.64 1.67 2j0iA1 LEU 531 HB3 0.06 0.05 0.13 -0.04 1.64 1.83 2j0iA1 LEU 531 HG 0.04 0.04 0.04 -0.04 1.64 1.72 2j0iA1 LEU 531 HD13 0.03 -0.03 0.06 -0.04 0.93 0.96 2j0iA1 LEU 531 HD23 0.03 -0.02 0.03 -0.04 0.89 0.89 2j0iA1 PRO 532 HA 0.31 0.12 0.34 -0.51 4.44 4.69 2j0iA1 PRO 532 HB2 0.02 -0.03 0.02 -0.04 2.28 2.24 2j0iA1 PRO 532 HB3 0.03 0.09 0.11 -0.04 2.02 2.21 2j0iA1 PRO 532 HG2 0.09 0.01 0.15 -0.04 2.03 2.24 2j0iA1 PRO 532 HG3 0.25 -0.02 0.08 -0.04 2.03 2.30 2j0iA1 PRO 532 HD2 0.07 0.03 0.19 -0.04 3.68 3.92 2j0iA1 PRO 532 HD3 0.11 0.08 0.23 -0.04 3.65 4.02 2j0iA1 PRO 533 HA -0.02 0.05 0.34 -0.51 4.44 4.30 2j0iA1 PRO 533 HB2 -0.18 -0.01 -0.01 -0.04 2.28 2.04 2j0iA1 PRO 533 HB3 -0.11 0.03 0.08 -0.04 2.02 1.97 2j0iA1 PRO 533 HG2 -0.20 -0.03 0.01 -0.04 2.03 1.77 2j0iA1 PRO 533 HG3 -0.06 0.07 0.05 -0.04 2.03 2.04 2j0iA1 PRO 533 HD2 -0.17 0.06 0.16 -0.04 3.68 3.69 2j0iA1 PRO 533 HD3 0.26 0.20 0.16 -0.04 3.65 4.23 2j0iA1 ARG 534 H -0.08 0.10 0.16 -0.55 8.46 8.09 2j0iA1 ARG 534 HA -0.07 0.16 0.76 -0.75 4.34 4.44 2j0iA1 LEU 535 H -0.07 0.15 0.11 -0.55 8.37 8.01 2j0iA1 LEU 535 HA -0.10 0.11 0.57 -0.75 4.35 4.18 2j0iA1 LEU 535 HB2 -0.06 -0.03 0.08 -0.04 1.64 1.59 2j0iA1 LEU 535 HB3 -0.07 -0.10 -0.15 -0.04 1.64 1.28 2j0iA1 LEU 535 HG -0.10 0.07 -0.01 -0.04 1.64 1.55 2j0iA1 LEU 535 HD13 -0.08 0.01 -0.08 -0.04 0.93 0.74 2j0iA1 LEU 535 HD23 -0.10 0.02 -0.05 -0.04 0.89 0.72 2j0iA1 LYS 536 H -0.08 0.22 0.18 -0.55 8.42 8.19 2j0iA1 LYS 536 HA -0.02 0.10 0.49 -0.75 4.32 4.12 2j0iA1 LYS 536 HB2 -0.05 0.02 0.12 -0.04 1.87 1.93 2j0iA1 LYS 536 HB3 -0.02 0.03 0.07 -0.04 1.79 1.83 2j0iA1 ASN 537 H -0.05 0.09 -0.22 -0.55 8.53 7.80 2j0iA1 ASN 537 HA -0.03 0.19 0.67 -0.75 4.76 4.84 2j0iA1 ASN 537 HB2 -0.08 0.02 -0.04 -0.04 2.88 2.75 2j0iA1 ASN 537 HB3 -0.13 -0.04 0.15 -0.04 2.79 2.72 2j0iA1 ASN 537 HD21 -0.04 0.04 0.05 -0.04 7.03 7.04 2j0iA1 ASN 537 HD22 -0.06 0.36 0.06 -0.04 7.74 8.06 2j0iA1 LEU 538 H -0.00 0.48 -0.61 -0.55 8.37 7.69 2j0iA1 LEU 538 HA -0.05 -0.01 0.25 -0.75 4.35 3.79 2j0iA1 LEU 538 HB2 -0.02 0.06 0.11 -0.04 1.64 1.75 2j0iA1 LEU 538 HB3 0.03 0.03 0.06 -0.04 1.64 1.72 2j0iA1 LEU 538 HG 0.01 0.02 -0.25 -0.04 1.64 1.38 2j0iA1 LEU 538 HD13 -0.03 -0.02 0.03 -0.04 0.93 0.87 2j0iA1 LEU 538 HD23 -0.00 0.00 -0.02 -0.04 0.89 0.83 2j0iA1 HIS 539 H 0.15 0.13 -0.30 -0.55 8.41 7.85 2j0iA1 HIS 539 HA -0.01 0.10 0.31 -0.75 4.63 4.27 2j0iA1 HIS 539 HB2 -0.01 0.01 0.10 -0.04 3.26 3.32 2j0iA1 HIS 539 HB3 -0.01 -0.02 0.06 -0.04 3.20 3.18 2j0iA1 HIS 539 HD2 -0.01 -0.01 -0.14 -0.04 6.97 6.77 2j0iA1 HIS 539 HE1 -0.02 0.03 -0.01 -0.04 7.75 7.71 2j0iA1 LYS 540 H -0.35 0.41 -0.42 -0.55 8.42 7.49 2j0iA1 LYS 540 HA -0.18 0.11 0.69 -0.75 4.32 4.18 2j0iA1 LYS 540 HB2 -0.22 0.13 0.06 -0.04 1.87 1.81 2j0iA1 LYS 540 HB3 -0.15 -0.04 0.06 -0.04 1.79 1.62 2j0iA1 LYS 540 HG2 -0.34 -0.01 -0.04 -0.04 1.46 1.03 2j0iA1 LYS 540 HG3 -0.92 -0.09 -0.05 -0.04 1.46 0.36 2j0iA1 LYS 540 HD2 -0.16 0.03 0.03 -0.04 1.69 1.54 2j0iA1 LYS 540 HD3 -0.11 0.01 0.01 -0.04 1.68 1.55 2j0iA1 LYS 540 HE2 -0.03 0.01 -0.00 -0.04 2.99 2.93 2j0iA1 LYS 540 HE3 -0.03 -0.03 -0.02 -0.04 2.99 2.87 2j0iA1 VAL 541 H -0.09 0.31 -0.11 -0.55 8.24 7.80 2j0iA1 VAL 541 HA -0.04 0.06 0.52 -0.75 4.13 3.92 2j0iA1 VAL 541 HB -0.06 -0.15 0.08 -0.04 2.12 1.96 2j0iA1 VAL 541 HG13 -0.07 0.04 -0.07 -0.04 0.97 0.83 2j0iA1 VAL 541 HG23 -0.05 0.10 -0.06 -0.04 0.95 0.89 2j0iA1 SER 542 H 0.00 0.02 0.18 -0.55 8.46 8.12 2j0iA1 SER 542 HA 0.01 0.26 0.54 -0.75 4.49 4.55 2j0iA1 SER 542 HB2 0.05 0.03 0.16 -0.04 3.95 4.15 2j0iA1 SER 542 HB3 0.04 0.10 0.16 -0.04 3.93 4.19 2j0iA1 PRO 543 HA 0.01 0.13 0.52 -0.51 4.44 4.59 2j0iA1 PRO 543 HB2 0.03 0.00 0.02 -0.04 2.28 2.30 2j0iA1 PRO 543 HB3 0.02 0.08 0.09 -0.04 2.02 2.16 2j0iA1 PRO 543 HG2 0.02 0.06 0.09 -0.04 2.03 2.16 2j0iA1 PRO 543 HG3 0.01 0.12 0.10 -0.04 2.03 2.22 2j0iA1 PRO 543 HD2 0.03 0.05 0.24 -0.04 3.68 3.95 2j0iA1 PRO 543 HD3 0.01 0.26 0.23 -0.04 3.65 4.12 2j0iA1 SER 544 H 0.06 0.15 -0.17 -0.55 8.46 7.95 2j0iA1 SER 544 HA 0.14 0.10 0.38 -0.75 4.49 4.36 2j0iA1 SER 544 HB2 0.12 0.06 0.06 -0.04 3.95 4.14 2j0iA1 SER 544 HB3 0.22 -0.02 0.03 -0.04 3.93 4.12 2j0iA1 LEU 545 H -0.00 0.11 -0.23 -0.55 8.37 7.70 2j0iA1 LEU 545 HA -0.96 0.05 0.41 -0.75 4.35 3.10 2j0iA1 LEU 545 HB2 -0.15 -0.05 0.09 -0.04 1.64 1.50 2j0iA1 LEU 545 HB3 -0.13 0.10 0.08 -0.04 1.64 1.66 2j0iA1 LEU 545 HG -0.60 -0.02 0.01 -0.04 1.64 0.98 2j0iA1 LEU 545 HD13 -0.02 0.01 -0.04 -0.04 0.93 0.84 2j0iA1 LEU 545 HD23 -0.14 0.01 -0.27 -0.04 0.89 0.45 2j0iA1 LYS 546 H -0.06 0.42 -0.22 -0.55 8.42 8.00 2j0iA1 LYS 546 HA -0.09 0.04 0.36 -0.75 4.32 3.87 2j0iA1 LYS 546 HB2 -0.04 0.05 0.04 -0.04 1.87 1.88 2j0iA1 LYS 546 HB3 -0.02 0.08 0.12 -0.04 1.79 1.92 2j0iA1 LYS 546 HG2 -0.02 0.02 -0.04 -0.04 1.46 1.38 2j0iA1 LYS 546 HG3 -0.03 0.01 -0.22 -0.04 1.46 1.17 2j0iA1 LYS 546 HD2 -0.07 -0.05 0.07 -0.04 1.69 1.60 2j0iA1 LYS 546 HD3 -0.06 -0.02 0.02 -0.04 1.68 1.58 2j0iA1 LYS 546 HE2 -0.05 0.01 -0.00 -0.04 2.99 2.91 2j0iA1 LYS 546 HE3 -0.03 0.00 -0.02 -0.04 2.99 2.91 2j0iA1 GLY 547 H 0.01 0.53 -0.15 -0.55 8.43 8.27 2j0iA1 GLY 547 HA2 0.02 0.05 0.39 -0.51 4.01 3.96 2j0iA1 GLY 547 HA3 0.10 0.05 0.27 -0.51 4.01 3.92 2j0iA1 PHE 548 H 0.04 0.47 -0.18 -0.55 8.34 8.11 2j0iA1 PHE 548 HA -0.69 0.02 0.50 -0.75 4.62 3.70 2j0iA1 PHE 548 HB2 -0.38 -0.06 0.12 -0.04 3.15 2.79 2j0iA1 PHE 548 HB3 -0.60 0.11 0.19 -0.04 3.06 2.72 2j0iA1 PHE 548 HD2 -0.52 -0.00 -0.05 -0.04 7.28 6.67 2j0iA1 PHE 548 HE2 -0.00 0.05 -0.08 -0.04 7.38 7.31 2j0iA1 PHE 548 HZ 0.04 0.00 -0.12 -0.04 7.32 7.21 2j0iA1 LEU 549 H -0.12 0.66 -0.06 -0.55 8.37 8.30 2j0iA1 LEU 549 HA -0.32 -0.03 0.36 -0.75 4.35 3.60 2j0iA1 LEU 549 HB2 -0.14 0.01 0.10 -0.04 1.64 1.57 2j0iA1 LEU 549 HB3 -0.14 0.12 0.12 -0.04 1.64 1.69 2j0iA1 LEU 549 HG -0.20 0.03 -0.08 -0.04 1.64 1.35 2j0iA1 LEU 549 HD13 -0.22 -0.01 0.08 -0.04 0.93 0.74 2j0iA1 LEU 549 HD23 -0.14 -0.01 -0.06 -0.04 0.89 0.64 2j0iA1 ASP 550 H -0.12 0.45 -0.34 -0.55 8.40 7.84 2j0iA1 ASP 550 HA -0.11 0.06 0.38 -0.75 4.63 4.21 2j0iA1 ASP 550 HB2 -0.04 0.12 0.10 -0.04 2.71 2.85 2j0iA1 ASP 550 HB3 -0.03 -0.05 0.01 -0.04 2.70 2.59 2j0iA1 ARG 551 H -0.21 0.43 -0.37 -0.55 8.46 7.75 2j0iA1 ARG 551 HA -0.07 0.13 0.70 -0.75 4.34 4.36 2j0iA1 ARG 551 HB2 -0.28 0.12 0.11 -0.04 1.90 1.80 2j0iA1 ARG 551 HB3 -0.09 -0.12 0.12 -0.04 1.80 1.67 2j0iA1 ARG 551 HG2 -0.02 0.23 0.05 -0.04 1.67 1.88 2j0iA1 ARG 551 HG3 0.06 -0.09 0.02 -0.04 1.67 1.62 2j0iA1 ARG 551 HD2 -0.00 0.07 -0.08 -0.04 3.22 3.17 2j0iA1 ARG 551 HD3 0.05 -0.04 -0.03 -0.04 3.22 3.16 2j0iA1 LEU 552 H -0.29 0.31 -0.21 -0.55 8.37 7.63 2j0iA1 LEU 552 HA -0.15 0.09 0.70 -0.75 4.35 4.24 2j0iA1 LEU 552 HB2 -0.35 0.08 0.20 -0.04 1.64 1.53 2j0iA1 LEU 552 HB3 -0.26 0.02 0.03 -0.04 1.64 1.39 2j0iA1 LEU 552 HG -0.27 -0.02 -0.04 -0.04 1.64 1.27 2j0iA1 LEU 552 HD13 -0.95 -0.04 -0.16 -0.04 0.93 -0.26 2j0iA1 LEU 552 HD23 -0.23 -0.03 -0.14 -0.04 0.89 0.45 2j0iA1 LEU 553 H -0.25 0.55 0.05 -0.55 8.37 8.17 2j0iA1 LEU 553 HA -0.69 0.11 0.52 -0.75 4.35 3.54 2j0iA1 LEU 553 HB2 -0.31 0.05 0.15 -0.04 1.64 1.49 2j0iA1 LEU 553 HB3 -0.60 -0.01 0.14 -0.04 1.64 1.13 2j0iA1 LEU 553 HG -0.48 -0.07 0.02 -0.04 1.64 1.07 2j0iA1 LEU 553 HD13 -0.38 0.00 -0.07 -0.04 0.93 0.45 2j0iA1 LEU 553 HD23 -1.42 -0.01 -0.09 -0.04 0.89 -0.67 2j0iA1 VAL 554 H 0.14 0.45 -0.44 -0.55 8.24 7.84 2j0iA1 VAL 554 HA 0.12 0.11 0.75 -0.75 4.13 4.35 2j0iA1 VAL 554 HB 0.09 -0.01 -0.06 -0.04 2.12 2.10 2j0iA1 VAL 554 HG13 0.06 -0.04 -0.21 -0.04 0.97 0.74 2j0iA1 VAL 554 HG23 0.01 0.00 -0.22 -0.04 0.95 0.70 2j0iA1 ARG 555 H 0.16 0.14 0.10 -0.55 8.46 8.31 2j0iA1 ARG 555 HA 0.07 0.09 0.23 -0.75 4.34 3.98 2j0iA1 ARG 555 HB2 0.11 -0.01 0.15 -0.04 1.90 2.11 2j0iA1 ARG 555 HB3 0.03 -0.03 -0.00 -0.04 1.80 1.75 2j0iA1 ARG 555 HG2 -0.10 -0.04 0.04 -0.04 1.67 1.53 2j0iA1 ARG 555 HG3 0.08 0.06 0.00 -0.04 1.67 1.76 2j0iA1 ARG 555 HD2 0.04 0.15 -0.02 -0.04 3.22 3.35 2j0iA1 ARG 555 HD3 0.03 -0.12 -0.01 -0.04 3.22 3.08 2j0iA1 ASP 556 H 0.05 0.04 -0.13 -0.55 8.40 7.81 2j0iA1 ASP 556 HA -0.00 0.19 0.66 -0.75 4.63 4.72 2j0iA1 ASP 556 HB2 0.02 0.06 0.07 -0.04 2.71 2.81 2j0iA1 ASP 556 HB3 0.03 -0.04 0.10 -0.04 2.70 2.75 2j0iA1 PRO 557 HA 0.04 0.13 0.36 -0.51 4.44 4.46 2j0iA1 PRO 557 HB2 0.01 0.03 0.03 -0.04 2.28 2.31 2j0iA1 PRO 557 HB3 0.02 -0.06 0.07 -0.04 2.02 2.01 2j0iA1 PRO 557 HG2 -0.01 0.08 0.09 -0.04 2.03 2.16 2j0iA1 PRO 557 HG3 -0.03 0.00 0.11 -0.04 2.03 2.07 2j0iA1 PRO 557 HD2 -0.01 0.05 0.24 -0.04 3.68 3.93 2j0iA1 PRO 557 HD3 -0.03 0.45 0.42 -0.04 3.65 4.44 2j0iA1 ALA 558 H 0.02 0.09 -0.20 -0.55 8.40 7.77 2j0iA1 ALA 558 HA 0.02 0.09 0.43 -0.75 4.34 4.13 2j0iA1 ALA 558 HB3 0.01 -0.00 0.03 -0.04 1.41 1.42 2j0iA1 GLN 559 H 0.03 0.21 -0.34 -0.55 8.47 7.82 2j0iA1 GLN 559 HA 0.02 0.14 0.74 -0.75 4.36 4.52 2j0iA1 GLN 559 HB2 0.03 0.03 0.01 -0.04 2.15 2.18 2j0iA1 GLN 559 HB3 0.03 -0.01 0.06 -0.04 2.02 2.05 2j0iA1 GLN 559 HG2 0.02 -0.10 -0.12 -0.04 2.40 2.16 2j0iA1 GLN 559 HG3 0.02 -0.02 -0.02 -0.04 2.39 2.33 2j0iA1 GLN 559 HE21 0.02 0.00 -0.08 -0.04 6.97 6.87 2j0iA1 GLN 559 HE22 0.02 -0.06 -0.15 -0.04 7.69 7.45 2j0iA1 ARG 560 H 0.04 0.15 -0.18 -0.55 8.46 7.92 2j0iA1 ARG 560 HA 0.04 0.05 0.52 -0.75 4.34 4.19 2j0iA1 ARG 560 HB2 0.09 0.04 0.02 -0.04 1.90 2.02 2j0iA1 ARG 560 HB3 0.06 0.00 0.10 -0.04 1.80 1.93 2j0iA1 ARG 560 HG2 0.05 0.11 0.07 -0.04 1.67 1.85 2j0iA1 ARG 560 HG3 0.08 0.01 0.09 -0.04 1.67 1.81 2j0iA1 ARG 560 HD2 0.13 -0.11 0.09 -0.04 3.22 3.28 2j0iA1 ARG 560 HD3 0.19 -0.07 0.06 -0.04 3.22 3.35 2j0iA1 ALA 561 H -0.01 0.56 0.30 -0.55 8.40 8.71 2j0iA1 ALA 561 HA 0.02 0.01 0.42 -0.75 4.34 4.04 2j0iA1 ALA 561 HB3 -0.02 -0.02 0.07 -0.04 1.41 1.40 2j0iA1 THR 562 H 0.04 0.05 0.18 -0.55 8.28 8.00 2j0iA1 THR 562 HA 0.07 0.24 0.79 -0.75 4.39 4.74 2j0iA1 THR 562 HB 0.09 -0.06 0.14 -0.04 4.32 4.44 2j0iA1 THR 562 HG23 0.05 0.06 0.01 -0.04 1.22 1.30 2j0iA1 ALA 563 H 0.15 0.19 0.10 -0.55 8.40 8.30 2j0iA1 ALA 563 HA 0.07 0.11 0.34 -0.75 4.34 4.10 2j0iA1 ALA 563 HB3 0.05 0.05 0.02 -0.04 1.41 1.49 2j0iA1 ALA 564 H 0.08 0.10 -0.07 -0.55 8.40 7.96 2j0iA1 ALA 564 HA 0.06 0.11 0.38 -0.75 4.34 4.14 2j0iA1 ALA 564 HB3 0.06 0.02 0.05 -0.04 1.41 1.50 2j0iA1 GLU 565 H 0.06 0.02 -0.33 -0.55 8.60 7.81 2j0iA1 GLU 565 HA 0.07 0.09 0.44 -0.75 4.29 4.13 2j0iA1 GLU 565 HB2 0.06 0.01 0.15 -0.04 2.09 2.26 2j0iA1 GLU 565 HB3 0.07 0.05 -0.00 -0.04 1.99 2.06 2j0iA1 GLU 565 HG2 0.05 0.05 0.02 -0.04 2.34 2.42 2j0iA1 GLU 565 HG3 0.05 -0.08 0.02 -0.04 2.34 2.29 2j0iA1 LEU 566 H 0.08 0.51 -0.13 -0.55 8.37 8.29 2j0iA1 LEU 566 HA 0.19 0.01 0.36 -0.75 4.35 4.15 2j0iA1 LEU 566 HB2 0.09 0.08 0.06 -0.04 1.64 1.83 2j0iA1 LEU 566 HB3 0.21 -0.06 -0.01 -0.04 1.64 1.74 2j0iA1 LEU 566 HG 0.01 0.02 -0.07 -0.04 1.64 1.56 2j0iA1 LEU 566 HD13 -0.08 -0.01 -0.24 -0.04 0.93 0.56 2j0iA1 LEU 566 HD23 -0.27 -0.01 -0.06 -0.04 0.89 0.50 2j0iA1 LEU 567 H 0.10 0.39 -0.37 -0.55 8.37 7.94 2j0iA1 LEU 567 HA 0.11 0.02 0.44 -0.75 4.35 4.17 2j0iA1 LEU 567 HB2 0.07 0.18 0.06 -0.04 1.64 1.90 2j0iA1 LEU 567 HB3 0.06 -0.04 0.03 -0.04 1.64 1.65 2j0iA1 LEU 567 HG 0.07 0.13 -0.05 -0.04 1.64 1.75 2j0iA1 LEU 567 HD13 0.05 -0.02 -0.08 -0.04 0.93 0.85 2j0iA1 LEU 567 HD23 0.06 -0.03 -0.09 -0.04 0.89 0.79 2j0iA1 LYS 568 H 0.11 0.41 -0.44 -0.55 8.42 7.95 2j0iA1 LYS 568 HA 0.06 0.14 0.72 -0.75 4.32 4.47 2j0iA1 LYS 568 HB2 0.07 0.16 0.10 -0.04 1.87 2.16 2j0iA1 LYS 568 HB3 0.04 -0.08 0.12 -0.04 1.79 1.83 2j0iA1 LYS 568 HG2 0.04 -0.01 -0.05 -0.04 1.46 1.40 2j0iA1 LYS 568 HG3 0.05 0.06 -0.07 -0.04 1.46 1.45 2j0iA1 LYS 568 HD2 0.03 -0.03 0.01 -0.04 1.69 1.65 2j0iA1 LYS 568 HD3 0.03 -0.04 -0.02 -0.04 1.68 1.62 2j0iA1 HIS 569 H 0.25 0.45 -0.30 -0.55 8.41 8.26 2j0iA1 HIS 569 HA 0.10 0.11 0.37 -0.75 4.63 4.47 2j0iA1 HIS 569 HB2 0.23 0.05 0.15 -0.04 3.26 3.65 2j0iA1 HIS 569 HB3 0.33 -0.05 0.13 -0.04 3.20 3.56 2j0iA1 HIS 569 HD2 0.11 0.05 -0.02 -0.04 6.97 7.07 2j0iA1 HIS 569 HE1 0.18 0.04 -0.01 -0.04 7.75 7.91 2j0iA1 PRO 570 HA -0.01 0.12 0.38 -0.51 4.44 4.42 2j0iA1 PRO 570 HB2 -0.02 -0.04 -0.01 -0.04 2.28 2.17 2j0iA1 PRO 570 HB3 -0.03 0.04 0.08 -0.04 2.02 2.07 2j0iA1 PRO 570 HG2 -0.21 0.02 0.08 -0.04 2.03 1.88 2j0iA1 PRO 570 HG3 -0.11 0.09 0.10 -0.04 2.03 2.08 2j0iA1 PRO 570 HD2 -1.10 0.06 0.20 -0.04 3.68 2.80 2j0iA1 PRO 570 HD3 -0.22 0.29 0.25 -0.04 3.65 3.93 2j0iA1 PHE 571 H 0.69 0.14 -0.30 -0.55 8.34 8.32 2j0iA1 PHE 571 HA -0.00 -0.00 0.35 -0.75 4.62 4.21 2j0iA1 PHE 571 HB2 0.09 0.09 -0.05 -0.04 3.15 3.24 2j0iA1 PHE 571 HB3 -0.23 0.05 -0.00 -0.04 3.06 2.83 2j0iA1 PHE 571 HD2 -0.85 -0.02 -0.16 -0.04 7.28 6.21 2j0iA1 PHE 571 HE2 -0.27 -0.02 -0.11 -0.04 7.38 6.94 2j0iA1 PHE 571 HZ -0.13 -0.01 -0.08 -0.04 7.32 7.06 2j0iA1 LEU 572 H 0.03 0.42 -0.25 -0.55 8.37 8.02 2j0iA1 LEU 572 HA -0.43 -0.01 0.36 -0.75 4.35 3.52 2j0iA1 LEU 572 HB2 -0.01 0.22 0.01 -0.04 1.64 1.83 2j0iA1 LEU 572 HB3 -0.08 -0.02 0.08 -0.04 1.64 1.58 2j0iA1 LEU 572 HG 0.01 -0.03 0.01 -0.04 1.64 1.59 2j0iA1 LEU 572 HD13 0.11 0.01 -0.04 -0.04 0.93 0.97 2j0iA1 LEU 572 HD23 -0.24 -0.02 -0.10 -0.04 0.89 0.49 2j0iA1 ALA 573 H -0.08 0.33 -0.45 -0.55 8.40 7.65 2j0iA1 ALA 573 HA -0.07 0.07 0.51 -0.75 4.34 4.09 2j0iA1 ALA 573 HB3 -0.05 0.02 0.08 -0.04 1.41 1.42 2j0iA1 LYS 574 H -0.29 0.47 -0.33 -0.55 8.42 7.72 2j0iA1 LYS 574 HA -0.13 0.06 0.48 -0.75 4.32 3.97 2j0iA1 LYS 574 HB2 -0.55 0.15 0.03 -0.04 1.87 1.46 2j0iA1 LYS 574 HB3 -0.21 -0.17 -0.04 -0.04 1.79 1.33 2j0iA1 LYS 574 HG2 -0.09 -0.02 -0.01 -0.04 1.46 1.30 2j0iA1 LYS 574 HG3 -0.16 0.08 0.04 -0.04 1.46 1.38 2j0iA1 LYS 574 HD2 -0.15 0.03 -0.01 -0.04 1.69 1.51 2j0iA1 LYS 574 HD3 -0.04 -0.10 -0.04 -0.04 1.68 1.47 2j0iA1 LYS 574 HE2 0.11 0.02 -0.02 -0.04 2.99 3.07 2j0iA1 LYS 574 HE3 0.17 -0.15 0.01 -0.04 2.99 2.98 2j0iA1 ALA 575 H -0.21 0.44 -0.48 -0.55 8.40 7.60 2j0iA1 ALA 575 HA -0.18 -0.05 0.27 -0.75 4.34 3.64 2j0iA1 ALA 575 HB3 -0.13 0.01 -0.06 -0.04 1.41 1.19 2j0iA1 GLY 576 H -0.09 0.27 0.24 -0.55 8.43 8.31 2j0iA1 GLY 576 HA2 -0.06 0.14 0.69 -0.51 4.01 4.26 2j0iA1 GLY 576 HA3 -0.06 -0.07 0.33 -0.51 4.01 3.71 2j0iA1 PRO 577 HA -0.04 0.20 0.57 -0.51 4.44 4.66 2j0iA1 PRO 577 HB2 -0.03 -0.06 0.11 -0.04 2.28 2.25 2j0iA1 PRO 577 HB3 -0.03 0.09 0.12 -0.04 2.02 2.16 2j0iA1 PRO 577 HG2 -0.03 -0.15 0.02 -0.04 2.03 1.82 2j0iA1 PRO 577 HG3 -0.03 0.10 0.07 -0.04 2.03 2.13 2j0iA1 PRO 577 HD2 -0.04 0.05 0.22 -0.04 3.68 3.87 2j0iA1 PRO 577 HD3 -0.04 0.23 0.19 -0.04 3.65 3.99 2j0iA1 PRO 578 HA -0.04 0.21 0.41 -0.51 4.44 4.51 2j0iA1 PRO 578 HB2 -0.06 0.05 0.04 -0.04 2.28 2.27 2j0iA1 PRO 578 HB3 -0.06 -0.07 -0.32 -0.04 2.02 1.53 2j0iA1 PRO 578 HG2 -0.04 0.02 0.04 -0.04 2.03 2.00 2j0iA1 PRO 578 HG3 -0.04 0.05 0.04 -0.04 2.03 2.04 2j0iA1 PRO 578 HD2 -0.04 0.07 0.20 -0.04 3.68 3.87 2j0iA1 PRO 578 HD3 -0.03 0.17 0.20 -0.04 3.65 3.95 2j0iA1 ALA 579 H -0.04 0.07 -0.25 -0.55 8.40 7.64 2j0iA1 ALA 579 HA -0.04 0.09 0.33 -0.75 4.34 3.97 2j0iA1 ALA 579 HB3 -0.03 0.01 0.03 -0.04 1.41 1.38 2j0iA1 SER 580 H -0.03 0.38 -0.40 -0.55 8.46 7.86 2j0iA1 SER 580 HA -0.03 0.06 0.39 -0.75 4.49 4.15 2j0iA1 SER 580 HB2 -0.03 -0.08 0.05 -0.04 3.95 3.85 2j0iA1 SER 580 HB3 -0.03 -0.05 0.08 -0.04 3.93 3.88 2j0iA1 ILE 581 H -0.03 0.47 -0.31 -0.55 8.25 7.83 2j0iA1 ILE 581 HA -0.02 0.02 0.54 -0.75 4.18 3.96 2j0iA1 ILE 581 HB -0.04 0.21 0.16 -0.04 1.89 2.18 2j0iA1 ILE 581 HG12 -0.03 0.01 -0.06 -0.04 1.49 1.36 2j0iA1 ILE 581 HG13 -0.03 0.06 -0.03 -0.04 1.21 1.17 2j0iA1 ILE 581 HG23 -0.03 -0.03 -0.15 -0.04 0.93 0.69 2j0iA1 ILE 581 HD13 -0.03 -0.01 -0.05 -0.04 0.88 0.76 2j0iA1 VAL 582 H -0.03 0.29 -0.20 -0.55 8.24 7.75 2j0iA1 VAL 582 HA -0.03 -0.03 0.18 -0.75 4.13 3.50 2j0iA1 VAL 582 HB -0.02 0.19 0.10 -0.04 2.12 2.35 2j0iA1 VAL 582 HG13 -0.01 -0.01 -0.14 -0.04 0.97 0.78 2j0iA1 VAL 582 HG23 -0.05 0.02 -0.12 -0.04 0.95 0.75 2j0iA1 PRO 583 HA -0.01 0.08 0.33 -0.51 4.44 4.33 2j0iA1 PRO 583 HB2 -0.01 0.02 -0.09 -0.04 2.28 2.16 2j0iA1 PRO 583 HB3 -0.01 0.02 0.04 -0.04 2.02 2.04 2j0iA1 PRO 583 HG2 -0.01 0.01 -0.00 -0.04 2.03 1.99 2j0iA1 PRO 583 HG3 -0.01 -0.01 0.01 -0.04 2.03 1.98 2j0iA1 PRO 583 HD2 -0.02 0.25 -0.45 -0.04 3.68 3.42 2j0iA1 PRO 583 HD3 -0.02 0.23 -0.01 -0.04 3.65 3.81 2j0iA1 LEU 584 H -0.01 0.51 -0.44 -0.55 8.37 7.88 2j0iA1 LEU 584 HA 0.00 0.06 0.40 -0.75 4.35 4.05 2j0iA1 LEU 584 HB2 -0.01 0.17 0.04 -0.04 1.64 1.80 2j0iA1 LEU 584 HB3 0.00 -0.10 -0.04 -0.04 1.64 1.46 2j0iA1 LEU 584 HG -0.01 0.05 0.00 -0.04 1.64 1.65 2j0iA1 LEU 584 HD13 -0.01 -0.04 -0.01 -0.04 0.93 0.82 2j0iA1 LEU 584 HD23 -0.00 -0.02 -0.09 -0.04 0.89 0.73 2j0iA1 MET 585 H -0.01 0.40 -0.19 -0.55 8.47 8.13 2j0iA1 MET 585 HA -0.00 0.04 0.27 -0.75 4.52 4.08 2j0iA1 MET 585 HB2 -0.00 0.14 0.09 -0.04 2.15 2.34 2j0iA1 MET 585 HB3 -0.00 -0.12 0.03 -0.04 2.03 1.90 2j0iA1 MET 585 HG2 -0.01 0.06 -0.04 -0.04 2.63 2.60 2j0iA1 MET 585 HG3 -0.01 0.02 -0.09 -0.04 2.56 2.43 2j0iA1 MET 585 HE3 -0.02 0.03 -0.05 -0.04 2.10 2.02 2j0iA1 ARG 586 H -0.01 0.15 0.14 -0.55 8.46 8.19 2j0iA1 ARG 586 HA -0.02 0.13 0.31 -0.75 4.34 4.00 2j0iA1 ARG 586 HB2 -0.03 0.03 0.13 -0.04 1.90 1.99 2j0iA1 ARG 586 HB3 -0.02 -0.04 0.11 -0.04 1.80 1.81 2j0iA1 ARG 586 HG2 -0.03 0.01 -0.20 -0.04 1.67 1.40 2j0iA1 ARG 586 HG3 -0.07 0.04 0.05 -0.04 1.67 1.64 2j0iA1 ARG 586 HD2 -0.03 -0.02 -0.00 -0.04 3.22 3.12 2j0iA1 ARG 586 HD3 -0.05 -0.00 -0.02 -0.04 3.22 3.11 2j0iA1 GLN 587 H -0.00 0.07 -0.26 -0.55 8.47 7.73 2j0iA1 GLN 587 HA -0.01 0.08 0.30 -0.75 4.36 3.97 2j0iA1 GLN 587 HB2 0.00 0.01 0.08 -0.04 2.15 2.20 2j0iA1 GLN 587 HB3 0.00 -0.03 0.05 -0.04 2.02 2.00 2j0iA1 GLN 587 HG2 0.01 0.11 -0.23 -0.04 2.40 2.25 2j0iA1 GLN 587 HG3 0.02 -0.02 -0.06 -0.04 2.39 2.28 2j0iA1 GLN 587 HE21 0.01 0.00 -0.03 -0.04 6.97 6.91 2j0iA1 GLN 587 HE22 0.03 0.03 -0.03 -0.04 7.69 7.67 2j0iA1 ASN 588 H -0.00 0.49 -0.46 -0.55 8.53 8.01 2j0iA1 ASN 588 HA 0.00 0.14 0.92 -0.75 4.76 5.06 2j0iA1 ASN 588 HB2 -0.00 0.20 -0.03 -0.04 2.88 3.01 2j0iA1 ASN 588 HB3 0.00 -0.07 0.01 -0.04 2.79 2.69 2j0iA1 ASN 588 HD21 0.02 -0.07 -0.04 -0.04 7.03 6.89 2j0iA1 ASN 588 HD22 0.00 0.48 0.05 -0.04 7.74 8.23 2j0iA1 ARG 589 H -0.01 0.25 -0.15 -0.55 8.46 8.00 2j0iA1 ARG 589 HA -0.00 0.16 0.57 -0.75 4.34 4.32 2j0iA1 ARG 589 HB2 0.00 -0.08 0.04 -0.04 1.90 1.82 2j0iA1 ARG 589 HB3 0.00 0.28 -0.04 -0.04 1.80 1.99 2j0iA1 ARG 589 HG2 -0.01 0.04 -0.13 -0.04 1.67 1.53 2j0iA1 ARG 589 HG3 -0.01 -0.06 0.02 -0.04 1.67 1.58 2j0iA1 ARG 589 HD2 0.02 -0.03 -0.05 -0.04 3.22 3.12 2j0iA1 ARG 589 HD3 0.01 0.27 -0.12 -0.04 3.22 3.34