============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. PHE 2 1.000 13.144 -0.711 136.421 -99.200 -91.000 PHE 6 1.000 19.060 -0.237 134.036 -99.200 -91.000 PHE 11 1.000 25.093 -5.537 134.301 -99.200 -91.000 TYR 15 0.840 27.827 -18.980 128.617 -99.200 -91.000 TRP 17 1.040 19.976 -14.417 127.595 -99.200 -91.000 TRP6 17 1.020 17.719 -14.039 128.177 -99.200 -91.000 TYR 29 0.840 9.213 3.145 132.767 -99.200 -91.000 TYR 33 0.840 11.945 9.385 130.137 -99.200 -91.000 PHE 37 1.000 27.677 6.117 133.622 -99.200 -91.000 PHE 38 1.000 22.012 4.367 130.775 -99.200 -91.000 PHE 41 1.000 16.976 5.298 127.390 -99.200 -91.000 TYR 44 0.840 14.286 -1.429 118.997 -99.200 -91.000 TYR 54 0.840 9.156 -11.164 131.607 -99.200 -91.000 PHE 58 1.000 22.724 -8.894 126.690 -99.200 -91.000 TYR 79 0.840 25.620 -19.479 115.996 -99.200 -91.000 TYR 81 0.840 18.814 -10.917 124.779 -99.200 -91.000 PHE 87 1.000 5.955 -10.276 121.078 -99.200 -91.000 TRP 94 1.040 25.492 0.595 131.297 -99.200 -91.000 TRP6 94 1.020 26.696 0.373 133.314 -99.200 -91.000 TYR 107 0.840 41.394 -12.844 127.120 -99.200 -91.000 TYR 109 0.840 32.020 -9.531 131.721 -99.200 -91.000 TYR 111 0.840 32.486 -14.416 121.729 -99.200 -91.000 TYR 113 0.840 33.855 -20.118 118.089 -99.200 -91.000 HIS 116 0.900 25.331 -28.477 115.008 -99.200 -91.000 PHE 122 1.000 12.386 -11.764 124.353 -99.200 -91.000 PHE 131 1.000 29.459 -26.638 116.060 -99.200 -91.000 TYR 146 0.840 36.607 -26.156 115.069 -99.200 -91.000 TRP 147 1.040 36.485 -27.379 124.292 -99.200 -91.000 TRP6 147 1.020 35.018 -28.536 125.731 -99.200 -91.000 TYR 152 0.840 32.465 -10.420 123.911 -99.200 -91.000 PHE 154 1.000 34.886 -7.176 126.609 -99.200 -91.000 TYR 155 0.840 44.097 -7.814 126.048 -99.200 -91.000 TYR 162 0.840 37.875 -4.906 118.161 -99.200 -91.000 TYR 165 0.840 30.265 0.043 124.936 -99.200 -91.000 PHE 172 1.000 8.708 -1.588 128.554 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d0iE1 PRO 324 HA -0.05 -0.00 0.13 -0.51 4.44 4.01 3d0iE1 PRO 324 HB2 -0.11 0.05 0.00 -0.04 2.28 2.18 3d0iE1 PRO 324 HB3 -0.10 0.06 0.03 -0.04 2.02 1.97 3d0iE1 PRO 324 HG2 -0.50 0.00 -0.18 -0.04 2.03 1.32 3d0iE1 PRO 324 HG3 -0.22 0.05 -0.07 -0.04 2.03 1.75 3d0iE1 PRO 324 HD2 -0.51 -0.09 -0.04 -0.04 3.68 3.00 3d0iE1 PRO 324 HD3 -0.20 0.07 -0.02 -0.04 3.65 3.46 3d0iE1 PHE 325 H -0.07 0.21 0.08 -0.55 8.34 8.00 3d0iE1 PHE 325 HA 0.15 0.19 0.53 -0.75 4.62 4.73 3d0iE1 PHE 325 HB2 -0.08 -0.03 0.07 -0.04 3.15 3.07 3d0iE1 PHE 325 HB3 -0.19 0.06 -0.04 -0.04 3.06 2.84 3d0iE1 PHE 325 HD2 0.10 -0.02 -0.04 -0.04 7.28 7.27 3d0iE1 PHE 325 HE2 0.14 -0.02 -0.13 -0.04 7.38 7.33 3d0iE1 PHE 325 HZ 0.23 0.04 -0.14 -0.04 7.32 7.40 3d0iE1 GLY 326 H 0.11 0.12 -0.06 -0.55 8.43 8.05 3d0iE1 GLY 326 HA2 0.11 0.07 0.40 -0.51 4.01 4.07 3d0iE1 GLY 326 HA3 0.07 0.10 0.23 -0.51 4.01 3.90 3d0iE1 GLU 327 H 0.11 0.11 -0.73 -0.55 8.60 7.55 3d0iE1 GLU 327 HA 0.10 0.10 0.34 -0.75 4.29 4.07 3d0iE1 GLU 327 HB2 0.05 -0.10 -0.03 -0.04 2.09 1.96 3d0iE1 GLU 327 HB3 0.06 0.20 -0.04 -0.04 1.99 2.17 3d0iE1 GLU 327 HG2 0.05 0.04 0.02 -0.04 2.34 2.40 3d0iE1 GLU 327 HG3 0.04 -0.02 0.01 -0.04 2.34 2.32 3d0iE1 VAL 328 H 0.28 0.25 -0.37 -0.55 8.24 7.85 3d0iE1 VAL 328 HA 0.07 0.19 0.73 -0.75 4.13 4.36 3d0iE1 VAL 328 HB 0.54 -0.02 0.11 -0.04 2.12 2.70 3d0iE1 VAL 328 HG13 -0.01 -0.00 -0.14 -0.04 0.97 0.77 3d0iE1 VAL 328 HG23 0.24 0.02 -0.02 -0.04 0.95 1.14 3d0iE1 PHE 329 H 0.68 0.47 0.09 -0.55 8.34 9.03 3d0iE1 PHE 329 HA 0.46 0.13 0.36 -0.75 4.62 4.82 3d0iE1 PHE 329 HB2 0.09 -0.07 0.03 -0.04 3.15 3.15 3d0iE1 PHE 329 HB3 -0.01 0.04 -0.09 -0.04 3.06 2.96 3d0iE1 PHE 329 HD2 0.14 0.07 -0.01 -0.04 7.28 7.44 3d0iE1 PHE 329 HE2 -0.00 -0.01 -0.09 -0.04 7.38 7.24 3d0iE1 PHE 329 HZ -0.18 -0.03 -0.11 -0.04 7.32 6.96 3d0iE1 ASN 330 H 0.28 0.24 -0.05 -0.55 8.53 8.45 3d0iE1 ASN 330 HA 0.22 0.14 0.54 -0.75 4.76 4.91 3d0iE1 ASN 330 HB2 0.12 0.23 0.09 -0.04 2.88 3.28 3d0iE1 ASN 330 HB3 0.10 -0.05 0.09 -0.04 2.79 2.89 3d0iE1 ASN 330 HD21 -0.02 -0.03 -0.01 -0.04 7.03 6.94 3d0iE1 ASN 330 HD22 0.04 -0.05 0.05 -0.04 7.74 7.74 3d0iE1 ALA 331 H 0.32 0.08 -1.03 -0.55 8.40 7.22 3d0iE1 ALA 331 HA 0.15 -0.09 0.28 -0.75 4.34 3.92 3d0iE1 ALA 331 HB3 0.09 0.08 -0.00 -0.04 1.41 1.53 3d0iE1 THR 332 H 0.13 0.03 0.16 -0.55 8.28 8.05 3d0iE1 THR 332 HA 0.16 0.11 0.32 -0.75 4.39 4.23 3d0iE1 THR 332 HB 0.09 -0.06 0.14 -0.04 4.32 4.46 3d0iE1 THR 332 HG23 0.08 -0.01 -0.09 -0.04 1.22 1.15 3d0iE1 LYS 333 H 0.17 0.10 -0.25 -0.55 8.42 7.88 3d0iE1 LYS 333 HA 0.22 0.16 0.88 -0.75 4.32 4.83 3d0iE1 LYS 333 HB2 0.10 0.05 -0.14 -0.04 1.87 1.85 3d0iE1 LYS 333 HB3 0.10 0.02 -0.04 -0.04 1.79 1.83 3d0iE1 LYS 333 HG2 0.06 0.01 -0.08 -0.04 1.46 1.41 3d0iE1 LYS 333 HG3 0.08 -0.07 -0.22 -0.04 1.46 1.21 3d0iE1 LYS 333 HD2 0.08 0.06 0.07 -0.04 1.69 1.86 3d0iE1 LYS 333 HD3 0.04 0.03 -0.03 -0.04 1.68 1.68 3d0iE1 LYS 333 HE2 0.08 -0.17 0.09 -0.04 2.99 2.95 3d0iE1 LYS 333 HE3 0.05 0.04 0.04 -0.04 2.99 3.08 3d0iE1 PHE 334 H 0.41 0.14 0.10 -0.55 8.34 8.43 3d0iE1 PHE 334 HA 0.08 0.25 0.91 -0.75 4.62 5.11 3d0iE1 PHE 334 HB2 0.02 -0.08 -0.02 -0.04 3.15 3.02 3d0iE1 PHE 334 HB3 0.03 0.05 -0.10 -0.04 3.06 3.00 3d0iE1 PHE 334 HD2 -0.03 -0.08 -0.38 -0.04 7.28 6.75 3d0iE1 PHE 334 HE2 0.03 0.07 -0.14 -0.04 7.38 7.30 3d0iE1 PHE 334 HZ 0.16 -0.03 0.01 -0.04 7.32 7.41 3d0iE1 PRO 335 HA 0.17 0.11 0.62 -0.51 4.44 4.83 3d0iE1 PRO 335 HB2 0.10 0.31 0.03 -0.04 2.28 2.68 3d0iE1 PRO 335 HB3 0.04 0.01 0.08 -0.04 2.02 2.11 3d0iE1 PRO 335 HG2 0.21 0.14 -0.14 -0.04 2.03 2.20 3d0iE1 PRO 335 HG3 0.04 -0.03 0.08 -0.04 2.03 2.09 3d0iE1 PRO 335 HD2 0.02 0.01 -0.04 -0.04 3.68 3.63 3d0iE1 PRO 335 HD3 -0.13 0.18 0.10 -0.04 3.65 3.76 3d0iE1 SER 336 H 0.13 0.18 0.15 -0.55 8.46 8.37 3d0iE1 SER 336 HA 0.44 0.11 0.82 -0.75 4.49 5.11 3d0iE1 SER 336 HB2 0.11 0.02 0.13 -0.04 3.95 4.16 3d0iE1 SER 336 HB3 0.43 0.21 0.21 -0.04 3.93 4.75 3d0iE1 VAL 337 H 0.30 0.33 0.26 -0.55 8.24 8.58 3d0iE1 VAL 337 HA 0.05 0.08 0.28 -0.75 4.13 3.78 3d0iE1 VAL 337 HB -0.07 0.02 -0.11 -0.04 2.12 1.92 3d0iE1 VAL 337 HG13 -0.72 0.01 -0.08 -0.04 0.97 0.14 3d0iE1 VAL 337 HG23 0.24 0.00 0.21 -0.04 0.95 1.36 3d0iE1 TYR 338 H 0.38 0.11 -0.24 -0.55 8.29 7.98 3d0iE1 TYR 338 HA 0.19 0.14 0.46 -0.75 4.56 4.59 3d0iE1 TYR 338 HB2 0.10 0.13 0.13 -0.04 3.06 3.38 3d0iE1 TYR 338 HB3 0.12 -0.19 -0.00 -0.04 2.98 2.86 3d0iE1 TYR 338 HD2 0.08 0.07 -0.10 -0.04 7.15 7.16 3d0iE1 TYR 338 HE2 0.04 0.01 -0.04 -0.04 6.85 6.82 3d0iE1 ALA 339 H -0.20 0.31 -0.65 -0.55 8.40 7.32 3d0iE1 ALA 339 HA -0.31 0.19 0.76 -0.75 4.34 4.23 3d0iE1 ALA 339 HB3 -0.65 -0.05 0.05 -0.04 1.41 0.72 3d0iE1 TRP 340 H 0.21 0.30 -0.15 -0.55 7.97 7.79 3d0iE1 TRP 340 HA 0.07 0.07 0.47 -0.75 4.62 4.48 3d0iE1 TRP 340 HB2 0.18 -0.01 -0.03 -0.04 3.23 3.33 3d0iE1 TRP 340 HB3 0.09 -0.04 0.05 -0.04 3.23 3.29 3d0iE1 TRP 340 HD1 0.07 0.41 0.07 -0.04 7.22 7.73 3d0iE1 TRP 340 HE1 0.21 0.25 0.13 -0.04 10.20 10.76 3d0iE1 TRP 340 HE3 0.10 -0.01 -0.48 -0.04 7.59 7.16 3d0iE1 TRP 340 HZ2 0.22 0.30 -0.38 -0.04 7.44 7.54 3d0iE1 TRP 340 HZ3 0.15 -0.07 -0.17 -0.04 7.13 7.00 3d0iE1 TRP 340 HH2 0.22 0.01 -0.04 -0.04 7.19 7.34 3d0iE1 GLU 341 H 0.24 0.42 0.31 -0.55 8.60 9.03 3d0iE1 GLU 341 HA -0.09 0.18 0.94 -0.75 4.29 4.56 3d0iE1 GLU 341 HB2 -0.03 -0.07 0.19 -0.04 2.09 2.15 3d0iE1 GLU 341 HB3 -0.03 -0.00 -0.05 -0.04 1.99 1.87 3d0iE1 GLU 341 HG2 -0.01 0.01 0.02 -0.04 2.34 2.31 3d0iE1 GLU 341 HG3 -0.05 -0.04 -0.02 -0.04 2.34 2.19 3d0iE1 ARG 342 H -0.08 0.22 0.13 -0.55 8.46 8.19 3d0iE1 ARG 342 HA 0.24 0.27 0.91 -0.75 4.34 5.00 3d0iE1 ARG 342 HB2 0.49 0.03 -0.05 -0.04 1.90 2.33 3d0iE1 ARG 342 HB3 -0.04 -0.02 0.13 -0.04 1.80 1.83 3d0iE1 ARG 342 HG2 0.02 -0.07 -0.43 -0.04 1.67 1.15 3d0iE1 ARG 342 HG3 0.07 0.02 -0.21 -0.04 1.67 1.51 3d0iE1 ARG 342 HD2 -0.16 -0.02 -0.06 -0.04 3.22 2.94 3d0iE1 ARG 342 HD3 -0.63 -0.04 -0.11 -0.04 3.22 2.40 3d0iE1 LYS 343 H 0.11 0.81 0.31 -0.55 8.42 9.09 3d0iE1 LYS 343 HA 0.06 0.10 0.86 -0.75 4.32 4.58 3d0iE1 LYS 343 HB2 0.04 0.02 0.04 -0.04 1.87 1.93 3d0iE1 LYS 343 HB3 0.10 -0.09 0.08 -0.04 1.79 1.84 3d0iE1 LYS 343 HG2 0.06 0.13 -0.09 -0.04 1.46 1.51 3d0iE1 LYS 343 HG3 0.03 -0.01 0.06 -0.04 1.46 1.51 3d0iE1 LYS 343 HD2 0.04 0.03 -0.07 -0.04 1.69 1.65 3d0iE1 LYS 343 HD3 0.08 -0.07 -0.09 -0.04 1.68 1.56 3d0iE1 LYS 343 HE2 0.03 -0.00 -0.07 -0.04 2.99 2.91 3d0iE1 LYS 343 HE3 0.02 0.03 -0.07 -0.04 2.99 2.93 3d0iE1 LYS 344 H 0.08 0.15 0.16 -0.55 8.42 8.25 3d0iE1 LYS 344 HA 0.27 0.22 0.93 -0.75 4.32 4.99 3d0iE1 LYS 344 HB2 0.21 0.03 0.03 -0.04 1.87 2.09 3d0iE1 LYS 344 HB3 0.09 -0.05 0.10 -0.04 1.79 1.89 3d0iE1 LYS 344 HG2 0.04 -0.03 -0.28 -0.04 1.46 1.14 3d0iE1 LYS 344 HG3 0.15 0.08 0.01 -0.04 1.46 1.66 3d0iE1 LYS 344 HD2 0.07 -0.03 -0.05 -0.04 1.69 1.64 3d0iE1 LYS 344 HD3 0.04 -0.03 -0.08 -0.04 1.68 1.57 3d0iE1 LYS 344 HE2 0.10 -0.03 -0.03 -0.04 2.99 2.99 3d0iE1 LYS 344 HE3 0.28 0.03 -0.03 -0.04 2.99 3.22 3d0iE1 ILE 345 H 0.01 0.69 0.26 -0.55 8.25 8.66 3d0iE1 ILE 345 HA -0.01 0.12 0.86 -0.75 4.18 4.39 3d0iE1 ILE 345 HB 0.06 0.04 0.01 -0.04 1.89 1.96 3d0iE1 ILE 345 HG12 -0.04 0.08 -0.11 -0.04 1.49 1.38 3d0iE1 ILE 345 HG13 0.07 -0.00 -0.65 -0.04 1.21 0.59 3d0iE1 ILE 345 HG23 -0.12 -0.04 -0.23 -0.04 0.93 0.49 3d0iE1 ILE 345 HD13 -0.06 -0.03 -0.22 -0.04 0.88 0.53 3d0iE1 SER 346 H -0.03 0.31 0.12 -0.55 8.46 8.32 3d0iE1 SER 346 HA -0.03 0.11 0.74 -0.75 4.49 4.56 3d0iE1 SER 346 HB2 -0.02 -0.01 0.05 -0.04 3.95 3.93 3d0iE1 SER 346 HB3 -0.04 0.11 0.05 -0.04 3.93 4.02 3d0iE1 ASN 347 H -0.02 0.16 0.19 -0.55 8.53 8.31 3d0iE1 ASN 347 HA -0.02 0.06 0.35 -0.75 4.76 4.40 3d0iE1 ASN 347 HB2 -0.02 0.16 0.16 -0.04 2.88 3.14 3d0iE1 ASN 347 HB3 -0.02 -0.00 0.20 -0.04 2.79 2.92 3d0iE1 ASN 347 HD21 -0.01 -0.00 -0.08 -0.04 7.03 6.90 3d0iE1 ASN 347 HD22 -0.01 0.07 -0.12 -0.04 7.74 7.63 3d0iE1 CYS 348 H -0.04 0.01 -0.15 -0.55 8.50 7.78 3d0iE1 CYS 348 HA -0.07 0.21 0.79 -0.75 4.58 4.76 3d0iE1 CYS 348 HB2 -0.11 0.10 -0.14 -0.04 2.97 2.78 3d0iE1 CYS 348 HB3 -0.10 -0.05 -0.19 -0.04 2.97 2.58 3d0iE1 VAL 349 H -0.08 0.22 0.07 -0.55 8.24 7.90 3d0iE1 VAL 349 HA -0.06 0.11 0.51 -0.75 4.13 3.93 3d0iE1 VAL 349 HB -0.05 -0.06 0.10 -0.04 2.12 2.06 3d0iE1 VAL 349 HG13 -0.07 -0.03 -0.12 -0.04 0.97 0.72 3d0iE1 VAL 349 HG23 -0.04 0.12 -0.16 -0.04 0.95 0.83 3d0iE1 ALA 350 H -0.12 0.20 0.04 -0.55 8.40 7.97 3d0iE1 ALA 350 HA -0.08 0.23 0.85 -0.75 4.34 4.58 3d0iE1 ALA 350 HB3 0.11 -0.01 -0.03 -0.04 1.41 1.44 3d0iE1 ASP 351 H -0.10 0.13 0.16 -0.55 8.40 8.04 3d0iE1 ASP 351 HA -0.26 0.24 0.62 -0.75 4.63 4.48 3d0iE1 ASP 351 HB2 -0.09 0.06 0.13 -0.04 2.71 2.77 3d0iE1 ASP 351 HB3 -0.09 0.13 0.04 -0.04 2.70 2.74 3d0iE1 TYR 352 H -0.14 0.07 -0.06 -0.55 8.29 7.61 3d0iE1 TYR 352 HA -0.22 0.06 0.29 -0.75 4.56 3.94 3d0iE1 TYR 352 HB2 -0.45 0.26 0.14 -0.04 3.06 2.98 3d0iE1 TYR 352 HB3 -0.35 0.04 0.07 -0.04 2.98 2.70 3d0iE1 TYR 352 HD2 -0.08 0.11 -0.02 -0.04 7.15 7.12 3d0iE1 TYR 352 HE2 0.12 -0.05 -0.03 -0.04 6.85 6.86 3d0iE1 SER 353 H -0.17 0.16 -1.17 -0.55 8.46 6.74 3d0iE1 SER 353 HA -0.28 0.08 0.43 -0.75 4.49 3.97 3d0iE1 SER 353 HB2 0.08 0.05 0.10 -0.04 3.95 4.14 3d0iE1 SER 353 HB3 0.00 0.14 0.08 -0.04 3.93 4.11 3d0iE1 VAL 354 H -0.10 -0.04 -0.40 -0.55 8.24 7.15 3d0iE1 VAL 354 HA -0.06 0.16 0.43 -0.75 4.13 3.91 3d0iE1 VAL 354 HB -0.10 -0.04 -0.09 -0.04 2.12 1.85 3d0iE1 VAL 354 HG13 -0.08 0.03 0.05 -0.04 0.97 0.93 3d0iE1 VAL 354 HG23 -0.04 -0.03 0.00 -0.04 0.95 0.84 3d0iE1 LEU 355 H -0.16 0.21 -0.71 -0.55 8.37 7.17 3d0iE1 LEU 355 HA -0.24 0.22 0.76 -0.75 4.35 4.34 3d0iE1 LEU 355 HB2 -0.06 0.16 0.07 -0.04 1.64 1.76 3d0iE1 LEU 355 HB3 -0.11 0.03 -0.02 -0.04 1.64 1.50 3d0iE1 LEU 355 HG -0.30 -0.23 -0.27 -0.04 1.64 0.80 3d0iE1 LEU 355 HD13 -0.36 -0.01 -0.07 -0.04 0.93 0.44 3d0iE1 LEU 355 HD23 -0.68 0.07 -0.19 -0.04 0.89 0.05 3d0iE1 TYR 356 H -0.13 0.06 0.13 -0.55 8.29 7.80 3d0iE1 TYR 356 HA -0.21 0.08 0.44 -0.75 4.56 4.13 3d0iE1 TYR 356 HB2 -0.04 -0.05 0.21 -0.04 3.06 3.15 3d0iE1 TYR 356 HB3 -0.08 0.02 0.01 -0.04 2.98 2.88 3d0iE1 TYR 356 HD2 -0.15 -0.00 0.01 -0.04 7.15 6.97 3d0iE1 TYR 356 HE2 -0.05 -0.03 -0.03 -0.04 6.85 6.71 3d0iE1 ASN 357 H 0.08 0.34 -0.11 -0.55 8.53 8.29 3d0iE1 ASN 357 HA 0.05 0.05 0.44 -0.75 4.76 4.54 3d0iE1 ASN 357 HB2 0.02 0.01 0.18 -0.04 2.88 3.05 3d0iE1 ASN 357 HB3 0.03 -0.03 0.08 -0.04 2.79 2.83 3d0iE1 ASN 357 HD21 0.04 -0.12 -0.00 -0.04 7.03 6.90 3d0iE1 ASN 357 HD22 0.01 -0.03 0.02 -0.04 7.74 7.70 3d0iE1 SER 358 H 0.08 0.45 0.06 -0.55 8.46 8.50 3d0iE1 SER 358 HA 0.16 -0.01 0.68 -0.75 4.49 4.57 3d0iE1 SER 358 HB2 -0.02 0.27 -0.04 -0.04 3.95 4.12 3d0iE1 SER 358 HB3 0.50 -0.14 -0.02 -0.04 3.93 4.23 3d0iE1 THR 359 H 0.16 0.19 0.10 -0.55 8.28 8.17 3d0iE1 THR 359 HA 0.17 0.25 0.80 -0.75 4.39 4.86 3d0iE1 THR 359 HB 0.12 0.01 0.03 -0.04 4.32 4.44 3d0iE1 THR 359 HG23 0.08 0.01 0.11 -0.04 1.22 1.39 3d0iE1 PHE 360 H 0.40 0.02 -0.26 -0.55 8.34 7.94 3d0iE1 PHE 360 HA 0.05 0.10 0.54 -0.75 4.62 4.56 3d0iE1 PHE 360 HB2 0.06 -0.05 0.09 -0.04 3.15 3.21 3d0iE1 PHE 360 HB3 0.11 0.06 -0.00 -0.04 3.06 3.19 3d0iE1 PHE 360 HD2 -0.30 0.00 0.01 -0.04 7.28 6.95 3d0iE1 PHE 360 HE2 -0.26 0.01 0.01 -0.04 7.38 7.09 3d0iE1 PHE 360 HZ 0.06 0.00 0.02 -0.04 7.32 7.36 3d0iE1 PHE 361 H 0.38 0.14 -0.80 -0.55 8.34 7.50 3d0iE1 PHE 361 HA 0.09 0.19 1.13 -0.75 4.62 5.28 3d0iE1 PHE 361 HB2 0.21 0.14 0.13 -0.04 3.15 3.59 3d0iE1 PHE 361 HB3 0.14 0.12 0.11 -0.04 3.06 3.39 3d0iE1 PHE 361 HD2 0.06 -0.12 -0.11 -0.04 7.28 7.07 3d0iE1 PHE 361 HE2 0.02 -0.04 -0.09 -0.04 7.38 7.23 3d0iE1 PHE 361 HZ -0.06 -0.06 -0.09 -0.04 7.32 7.07 3d0iE1 SER 362 H 0.12 0.26 0.28 -0.55 8.46 8.58 3d0iE1 SER 362 HA 0.12 0.11 0.56 -0.75 4.49 4.52 3d0iE1 SER 362 HB2 0.09 -0.01 0.11 -0.04 3.95 4.10 3d0iE1 SER 362 HB3 0.12 -0.05 0.08 -0.04 3.93 4.04 3d0iE1 THR 363 H 0.26 0.31 -0.15 -0.55 8.28 8.14 3d0iE1 THR 363 HA 0.14 0.07 0.58 -0.75 4.39 4.43 3d0iE1 THR 363 HB 0.11 -0.07 -0.05 -0.04 4.32 4.27 3d0iE1 THR 363 HG23 0.09 0.04 0.04 -0.04 1.22 1.35 3d0iE1 PHE 364 H 0.21 -0.06 0.26 -0.55 8.34 8.19 3d0iE1 PHE 364 HA 0.12 0.17 0.57 -0.75 4.62 4.73 3d0iE1 PHE 364 HB2 0.08 0.04 -0.26 -0.04 3.15 2.96 3d0iE1 PHE 364 HB3 0.04 -0.03 -0.01 -0.04 3.06 3.02 3d0iE1 PHE 364 HD2 -0.02 0.02 0.10 -0.04 7.28 7.34 3d0iE1 PHE 364 HE2 -0.17 0.15 -0.04 -0.04 7.38 7.27 3d0iE1 PHE 364 HZ -0.15 -0.12 -0.15 -0.04 7.32 6.86 3d0iE1 LYS 365 H 0.16 -0.08 0.23 -0.55 8.42 8.17 3d0iE1 LYS 365 HA 0.02 -0.03 0.40 -0.75 4.32 3.95 3d0iE1 LYS 365 HB2 0.13 0.04 0.23 -0.04 1.87 2.23 3d0iE1 LYS 365 HB3 -0.21 0.13 0.10 -0.04 1.79 1.77 3d0iE1 LYS 365 HG2 -0.02 0.00 0.12 -0.04 1.46 1.52 3d0iE1 LYS 365 HG3 0.06 -0.13 0.18 -0.04 1.46 1.52 3d0iE1 LYS 365 HD2 0.09 0.08 0.06 -0.04 1.69 1.87 3d0iE1 LYS 365 HD3 -0.01 0.02 0.05 -0.04 1.68 1.70 3d0iE1 LYS 365 HE2 0.03 0.01 0.02 -0.04 2.99 3.01 3d0iE1 LYS 365 HE3 0.01 -0.03 0.05 -0.04 2.99 2.98 3d0iE1 CYS 366 H 0.04 0.02 0.31 -0.55 8.50 8.32 3d0iE1 CYS 366 HA 0.27 0.08 1.02 -0.75 4.58 5.19 3d0iE1 CYS 366 HB2 0.07 0.07 0.21 -0.04 2.97 3.28 3d0iE1 CYS 366 HB3 0.15 -0.26 0.20 -0.04 2.97 3.02 3d0iE1 TYR 367 H 0.30 0.51 0.29 -0.55 8.29 8.84 3d0iE1 TYR 367 HA 0.07 0.13 0.71 -0.75 4.56 4.72 3d0iE1 TYR 367 HB2 0.12 -0.07 -0.14 -0.04 3.06 2.93 3d0iE1 TYR 367 HB3 0.08 0.02 0.12 -0.04 2.98 3.16 3d0iE1 TYR 367 HD2 0.07 -0.01 -0.17 -0.04 7.15 7.00 3d0iE1 TYR 367 HE2 0.05 0.05 -0.02 -0.04 6.85 6.89 3d0iE1 GLY 368 H 0.13 -0.01 0.00 -0.55 8.43 8.01 3d0iE1 GLY 368 HA2 0.11 0.21 0.89 -0.51 4.01 4.70 3d0iE1 GLY 368 HA3 0.11 -0.04 0.39 -0.51 4.01 3.96 3d0iE1 VAL 369 H 0.03 0.08 0.08 -0.55 8.24 7.87 3d0iE1 VAL 369 HA -0.00 0.25 0.65 -0.75 4.13 4.28 3d0iE1 VAL 369 HB -0.01 -0.39 0.22 -0.04 2.12 1.90 3d0iE1 VAL 369 HG13 -0.01 0.06 -0.05 -0.04 0.97 0.93 3d0iE1 VAL 369 HG23 -0.06 0.01 -0.06 -0.04 0.95 0.80 3d0iE1 SER 370 H -0.00 -0.01 0.14 -0.55 8.46 8.04 3d0iE1 SER 370 HA 0.09 0.07 0.35 -0.75 4.49 4.24 3d0iE1 SER 370 HB2 -0.05 0.23 0.19 -0.04 3.95 4.28 3d0iE1 SER 370 HB3 -0.08 -0.03 -0.02 -0.04 3.93 3.76 3d0iE1 ALA 371 H 0.03 -0.02 0.13 -0.55 8.40 8.00 3d0iE1 ALA 371 HA 0.12 0.25 0.85 -0.75 4.34 4.80 3d0iE1 ALA 371 HB3 0.03 0.01 0.13 -0.04 1.41 1.53 3d0iE1 THR 372 H 0.07 0.29 0.21 -0.55 8.28 8.31 3d0iE1 THR 372 HA 0.24 0.11 0.74 -0.75 4.39 4.73 3d0iE1 THR 372 HB 0.04 0.04 -0.01 -0.04 4.32 4.34 3d0iE1 THR 372 HG23 -0.16 -0.11 0.13 -0.04 1.22 1.03 3d0iE1 LYS 373 H 0.06 -0.04 0.21 -0.55 8.42 8.10 3d0iE1 LYS 373 HA 0.01 0.20 0.51 -0.75 4.32 4.28 3d0iE1 LYS 373 HB2 0.01 0.07 0.14 -0.04 1.87 2.05 3d0iE1 LYS 373 HB3 0.02 0.03 -0.12 -0.04 1.79 1.67 3d0iE1 LYS 373 HG2 0.05 -0.07 -0.05 -0.04 1.46 1.35 3d0iE1 LYS 373 HG3 0.03 -0.04 -0.25 -0.04 1.46 1.16 3d0iE1 LYS 373 HD2 -0.00 0.02 -0.04 -0.04 1.69 1.63 3d0iE1 LYS 373 HD3 0.02 0.01 -0.04 -0.04 1.68 1.63 3d0iE1 LYS 373 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 3d0iE1 LYS 373 HE3 0.01 0.03 -0.02 -0.04 2.99 2.98 3d0iE1 LEU 374 H -0.08 -0.08 0.18 -0.55 8.37 7.84 3d0iE1 LEU 374 HA -0.14 0.04 0.41 -0.75 4.35 3.91 3d0iE1 LEU 374 HB2 -0.04 0.10 -0.16 -0.04 1.64 1.50 3d0iE1 LEU 374 HB3 -0.06 0.05 0.19 -0.04 1.64 1.78 3d0iE1 LEU 374 HG -0.13 0.05 -0.02 -0.04 1.64 1.49 3d0iE1 LEU 374 HD13 -0.05 -0.03 -0.10 -0.04 0.93 0.71 3d0iE1 LEU 374 HD23 -0.05 0.01 -0.06 -0.04 0.89 0.74 3d0iE1 ASN 375 H 0.02 -0.06 -0.16 -0.55 8.53 7.78 3d0iE1 ASN 375 HA 0.01 0.17 0.25 -0.75 4.76 4.43 3d0iE1 ASN 375 HB2 0.06 -0.03 0.07 -0.04 2.88 2.94 3d0iE1 ASN 375 HB3 0.08 -0.02 0.39 -0.04 2.79 3.21 3d0iE1 ASN 375 HD21 0.02 0.03 -0.10 -0.04 7.03 6.95 3d0iE1 ASN 375 HD22 0.06 -0.03 -0.03 -0.04 7.74 7.70 3d0iE1 VAL 382 HA -0.10 0.05 0.27 -0.75 4.13 3.59 3d0iE1 VAL 382 HB 0.11 0.05 0.07 -0.04 2.12 2.30 3d0iE1 VAL 382 HG13 0.23 -0.04 -0.25 -0.04 0.97 0.87 3d0iE1 VAL 382 HG23 0.37 -0.04 0.01 -0.04 0.95 1.25 3d0iE1 TYR 383 H -0.06 0.15 0.26 -0.55 8.29 8.09 3d0iE1 TYR 383 HA 0.03 0.26 1.08 -0.75 4.56 5.17 3d0iE1 TYR 383 HB2 -0.11 -0.06 0.20 -0.04 3.06 3.06 3d0iE1 TYR 383 HB3 0.00 0.04 -0.03 -0.04 2.98 2.95 3d0iE1 TYR 383 HD2 -0.10 0.02 -0.03 -0.04 7.15 7.00 3d0iE1 TYR 383 HE2 -0.07 -0.05 -0.06 -0.04 6.85 6.62 3d0iE1 ALA 384 H 0.19 0.47 0.18 -0.55 8.40 8.69 3d0iE1 ALA 384 HA 0.07 0.16 0.75 -0.75 4.34 4.56 3d0iE1 ALA 384 HB3 0.16 -0.02 -0.02 -0.04 1.41 1.49 3d0iE1 ASP 385 H 0.02 0.37 0.25 -0.55 8.40 8.49 3d0iE1 ASP 385 HA 0.20 0.45 1.09 -0.75 4.63 5.62 3d0iE1 ASP 385 HB2 -0.08 -0.07 0.13 -0.04 2.71 2.65 3d0iE1 ASP 385 HB3 0.11 0.04 -0.09 -0.04 2.70 2.72 3d0iE1 SER 386 H 0.04 0.57 0.38 -0.55 8.46 8.91 3d0iE1 SER 386 HA -0.29 0.38 1.15 -0.75 4.49 4.97 3d0iE1 SER 386 HB2 -0.28 -0.06 0.16 -0.04 3.95 3.72 3d0iE1 SER 386 HB3 -0.73 0.03 0.12 -0.04 3.93 3.30 3d0iE1 PHE 387 H -0.17 0.50 0.38 -0.55 8.34 8.51 3d0iE1 PHE 387 HA 0.17 0.14 0.16 -0.75 4.62 4.33 3d0iE1 PHE 387 HB2 0.10 -0.14 -0.05 -0.04 3.15 3.02 3d0iE1 PHE 387 HB3 0.11 0.18 0.09 -0.04 3.06 3.40 3d0iE1 PHE 387 HD2 -0.15 0.02 -0.47 -0.04 7.28 6.65 3d0iE1 PHE 387 HE2 -1.10 -0.02 -0.24 -0.04 7.38 5.98 3d0iE1 PHE 387 HZ -0.30 -0.00 -0.21 -0.04 7.32 6.77 3d0iE1 VAL 388 H 0.32 0.23 0.20 -0.55 8.24 8.45 3d0iE1 VAL 388 HA -0.14 0.41 1.13 -0.75 4.13 4.78 3d0iE1 VAL 388 HB -0.37 0.04 0.09 -0.04 2.12 1.84 3d0iE1 VAL 388 HG13 -0.77 -0.04 -0.17 -0.04 0.97 -0.05 3d0iE1 VAL 388 HG23 -0.56 -0.01 -0.21 -0.04 0.95 0.12 3d0iE1 VAL 389 H -0.14 0.62 0.34 -0.55 8.24 8.51 3d0iE1 VAL 389 HA -0.05 0.11 0.66 -0.75 4.13 4.09 3d0iE1 VAL 389 HB 0.03 -0.08 0.04 -0.04 2.12 2.08 3d0iE1 VAL 389 HG13 0.09 0.00 -0.31 -0.04 0.97 0.71 3d0iE1 VAL 389 HG23 0.00 0.05 -0.26 -0.04 0.95 0.70 3d0iE1 LYS 390 H -0.42 0.12 0.08 -0.55 8.42 7.64 3d0iE1 LYS 390 HA 0.03 0.20 0.36 -0.75 4.32 4.15 3d0iE1 LYS 390 HB2 -0.17 0.08 0.06 -0.04 1.87 1.80 3d0iE1 LYS 390 HB3 -0.05 -0.07 0.08 -0.04 1.79 1.71 3d0iE1 LYS 390 HG2 -0.20 0.09 0.06 -0.04 1.46 1.37 3d0iE1 LYS 390 HG3 -0.13 0.03 0.13 -0.04 1.46 1.46 3d0iE1 LYS 390 HD2 -0.17 -0.09 -0.09 -0.04 1.69 1.30 3d0iE1 LYS 390 HD3 -0.49 0.00 -0.00 -0.04 1.68 1.15 3d0iE1 LYS 390 HE2 -0.11 0.05 0.02 -0.04 2.99 2.91 3d0iE1 LYS 390 HE3 0.05 0.00 -0.00 -0.04 2.99 3.00 3d0iE1 GLY 391 H -0.01 0.31 -0.05 -0.55 8.43 8.13 3d0iE1 GLY 391 HA2 -0.66 0.05 0.26 -0.51 4.01 3.14 3d0iE1 GLY 391 HA3 -0.23 0.11 0.36 -0.51 4.01 3.74 3d0iE1 ASP 392 H -0.22 0.54 0.02 -0.55 8.40 8.19 3d0iE1 ASP 392 HA -0.16 0.07 0.46 -0.75 4.63 4.24 3d0iE1 ASP 392 HB2 -0.28 0.11 0.09 -0.04 2.71 2.58 3d0iE1 ASP 392 HB3 -0.16 0.01 0.08 -0.04 2.70 2.60 3d0iE1 ASP 393 H -0.15 0.62 -0.67 -0.55 8.40 7.65 3d0iE1 ASP 393 HA -0.09 0.13 0.74 -0.75 4.63 4.66 3d0iE1 ASP 393 HB2 -0.06 0.22 0.07 -0.04 2.71 2.89 3d0iE1 ASP 393 HB3 -0.03 -0.03 -0.02 -0.04 2.70 2.58 3d0iE1 VAL 394 H -0.16 0.39 -0.09 -0.55 8.24 7.83 3d0iE1 VAL 394 HA -0.03 0.03 0.23 -0.75 4.13 3.62 3d0iE1 VAL 394 HB -0.21 0.11 0.03 -0.04 2.12 2.00 3d0iE1 VAL 394 HG13 -0.05 -0.00 -0.17 -0.04 0.97 0.71 3d0iE1 VAL 394 HG23 -0.28 0.01 -0.06 -0.04 0.95 0.57 3d0iE1 ARG 395 H -0.08 0.12 -0.70 -0.55 8.46 7.25 3d0iE1 ARG 395 HA -0.01 0.09 0.31 -0.75 4.34 3.97 3d0iE1 ARG 395 HB2 -0.03 -0.02 -0.01 -0.04 1.90 1.80 3d0iE1 ARG 395 HB3 -0.04 -0.03 0.02 -0.04 1.80 1.71 3d0iE1 ARG 395 HG2 -0.08 0.04 -0.04 -0.04 1.67 1.56 3d0iE1 ARG 395 HG3 -0.06 0.00 -0.05 -0.04 1.67 1.52 3d0iE1 ARG 395 HD2 -0.04 -0.05 -0.00 -0.04 3.22 3.08 3d0iE1 ARG 395 HD3 -0.06 0.03 0.05 -0.04 3.22 3.20 3d0iE1 GLN 396 H -0.04 0.81 -0.28 -0.55 8.47 8.42 3d0iE1 GLN 396 HA -0.04 0.06 0.42 -0.75 4.36 4.05 3d0iE1 GLN 396 HB2 -0.04 0.10 0.01 -0.04 2.15 2.17 3d0iE1 GLN 396 HB3 -0.06 -0.12 0.05 -0.04 2.02 1.85 3d0iE1 GLN 396 HG2 -0.06 -0.07 -0.03 -0.04 2.40 2.21 3d0iE1 GLN 396 HG3 -0.06 0.07 0.05 -0.04 2.39 2.41 3d0iE1 GLN 396 HE21 -0.08 -0.04 0.15 -0.04 6.97 6.95 3d0iE1 GLN 396 HE22 -0.07 0.06 0.08 -0.04 7.69 7.72 3d0iE1 ILE 397 H 0.02 0.42 -0.49 -0.55 8.25 7.65 3d0iE1 ILE 397 HA 0.04 0.09 0.63 -0.75 4.18 4.19 3d0iE1 ILE 397 HB 0.10 0.08 0.10 -0.04 1.89 2.13 3d0iE1 ILE 397 HG12 0.07 -0.02 -0.17 -0.04 1.49 1.32 3d0iE1 ILE 397 HG13 0.27 -0.04 -0.16 -0.04 1.21 1.25 3d0iE1 ILE 397 HG23 0.26 -0.01 -0.13 -0.04 0.93 1.01 3d0iE1 ILE 397 HD13 0.07 0.01 -0.28 -0.04 0.88 0.64 3d0iE1 ALA 398 H -0.07 0.52 -0.17 -0.55 8.40 8.13 3d0iE1 ALA 398 HA -0.22 0.06 0.28 -0.75 4.34 3.70 3d0iE1 ALA 398 HB3 0.08 0.05 -0.06 -0.04 1.41 1.45 3d0iE1 PRO 399 HA -0.14 0.01 0.16 -0.51 4.44 3.96 3d0iE1 PRO 399 HB2 -0.05 -0.01 0.00 -0.04 2.28 2.18 3d0iE1 PRO 399 HB3 -0.14 0.41 0.01 -0.04 2.02 2.26 3d0iE1 PRO 399 HG2 0.04 -0.05 0.08 -0.04 2.03 2.05 3d0iE1 PRO 399 HG3 -0.16 0.12 0.06 -0.04 2.03 2.01 3d0iE1 PRO 399 HD2 -0.53 0.08 0.16 -0.04 3.68 3.35 3d0iE1 PRO 399 HD3 -0.62 0.14 0.06 -0.04 3.65 3.19 3d0iE1 GLY 400 H -0.09 0.14 0.02 -0.55 8.43 7.97 3d0iE1 GLY 400 HA2 -0.05 -0.04 0.38 -0.51 4.01 3.79 3d0iE1 GLY 400 HA3 -0.03 0.10 0.53 -0.51 4.01 4.10 3d0iE1 GLN 401 H -0.04 0.37 -0.59 -0.55 8.47 7.66 3d0iE1 GLN 401 HA -0.04 -0.12 0.27 -0.75 4.36 3.71 3d0iE1 GLN 401 HB2 -0.07 0.15 0.03 -0.04 2.15 2.22 3d0iE1 GLN 401 HB3 -0.05 -0.18 -0.04 -0.04 2.02 1.71 3d0iE1 GLN 401 HG2 -0.03 0.17 -0.20 -0.04 2.40 2.30 3d0iE1 GLN 401 HG3 -0.02 0.14 0.07 -0.04 2.39 2.53 3d0iE1 GLN 401 HE21 0.01 -0.10 -0.02 -0.04 6.97 6.82 3d0iE1 GLN 401 HE22 0.01 0.29 -0.06 -0.04 7.69 7.88 3d0iE1 THR 402 H -0.04 0.03 0.08 -0.55 8.28 7.80 3d0iE1 THR 402 HA -0.05 0.09 0.31 -0.75 4.39 3.99 3d0iE1 THR 402 HB -0.06 -0.14 0.23 -0.04 4.32 4.32 3d0iE1 THR 402 HG23 -0.05 -0.00 -0.01 -0.04 1.22 1.11 3d0iE1 GLY 403 H -0.08 0.14 0.14 -0.55 8.43 8.08 3d0iE1 GLY 403 HA2 -0.15 0.17 0.77 -0.51 4.01 4.30 3d0iE1 GLY 403 HA3 -0.15 0.07 0.13 -0.51 4.01 3.55 3d0iE1 VAL 404 H -0.35 0.24 0.08 -0.55 8.24 7.66 3d0iE1 VAL 404 HA -0.27 0.15 0.38 -0.75 4.13 3.63 3d0iE1 VAL 404 HB -0.09 0.04 0.47 -0.04 2.12 2.50 3d0iE1 VAL 404 HG13 0.01 0.03 -0.13 -0.04 0.97 0.84 3d0iE1 VAL 404 HG23 -0.06 0.00 -0.12 -0.04 0.95 0.72 3d0iE1 ILE 405 H -0.08 0.34 0.05 -0.55 8.25 8.01 3d0iE1 ILE 405 HA 0.00 0.15 0.58 -0.75 4.18 4.16 3d0iE1 ILE 405 HB -0.06 0.02 0.12 -0.04 1.89 1.92 3d0iE1 ILE 405 HG12 -0.11 -0.02 -0.00 -0.04 1.49 1.32 3d0iE1 ILE 405 HG13 -0.03 -0.03 0.01 -0.04 1.21 1.11 3d0iE1 ILE 405 HG23 -0.06 0.04 -0.21 -0.04 0.93 0.65 3d0iE1 ILE 405 HD13 -0.04 0.02 -0.01 -0.04 0.88 0.81 3d0iE1 ALA 406 H -0.08 0.11 -0.17 -0.55 8.40 7.71 3d0iE1 ALA 406 HA -0.10 0.49 0.38 -0.75 4.34 4.37 3d0iE1 ALA 406 HB3 -0.10 0.05 -0.05 -0.04 1.41 1.27 3d0iE1 ASP 407 H -0.16 -0.19 -0.57 -0.55 8.40 6.93 3d0iE1 ASP 407 HA -0.12 0.19 0.42 -0.75 4.63 4.37 3d0iE1 ASP 407 HB2 -0.51 -0.39 0.12 -0.04 2.71 1.89 3d0iE1 ASP 407 HB3 -0.72 0.09 -0.08 -0.04 2.70 1.95 3d0iE1 TYR 408 H -0.01 0.31 -0.36 -0.55 8.29 7.68 3d0iE1 TYR 408 HA 0.02 0.18 0.64 -0.75 4.56 4.64 3d0iE1 TYR 408 HB2 0.03 0.35 0.06 -0.04 3.06 3.45 3d0iE1 TYR 408 HB3 0.00 -0.05 -0.07 -0.04 2.98 2.83 3d0iE1 TYR 408 HD2 -0.02 0.14 -0.41 -0.04 7.15 6.82 3d0iE1 TYR 408 HE2 -0.06 0.09 -0.27 -0.04 6.85 6.56 3d0iE1 ASN 409 H 0.09 0.27 -0.22 -0.55 8.53 8.13 3d0iE1 ASN 409 HA 0.22 0.23 1.12 -0.75 4.76 5.58 3d0iE1 ASN 409 HB2 0.06 0.10 0.14 -0.04 2.88 3.14 3d0iE1 ASN 409 HB3 0.14 -0.04 -0.23 -0.04 2.79 2.62 3d0iE1 ASN 409 HD21 0.25 0.33 0.10 -0.04 7.03 7.68 3d0iE1 ASN 409 HD22 0.21 -0.18 -0.31 -0.04 7.74 7.42 3d0iE1 TYR 410 H 0.01 0.49 0.05 -0.55 8.29 8.28 3d0iE1 TYR 410 HA -0.21 0.19 0.66 -0.75 4.56 4.45 3d0iE1 TYR 410 HB2 -0.55 0.13 -0.28 -0.04 3.06 2.32 3d0iE1 TYR 410 HB3 -0.51 -0.10 -0.06 -0.04 2.98 2.27 3d0iE1 TYR 410 HD2 -1.28 0.06 -0.14 -0.04 7.15 5.75 3d0iE1 TYR 410 HE2 -1.04 -0.01 -0.16 -0.04 6.85 5.61 3d0iE1 LYS 411 H -0.44 0.21 -0.04 -0.55 8.42 7.60 3d0iE1 LYS 411 HA -0.30 0.13 0.96 -0.75 4.32 4.36 3d0iE1 LYS 411 HB2 -0.15 0.46 -0.00 -0.04 1.87 2.14 3d0iE1 LYS 411 HB3 -0.19 -0.08 -0.14 -0.04 1.79 1.35 3d0iE1 LYS 411 HG2 -0.13 0.02 -0.08 -0.04 1.46 1.22 3d0iE1 LYS 411 HG3 -0.24 0.13 -0.34 -0.04 1.46 0.97 3d0iE1 LYS 411 HD2 -0.16 -0.01 -0.05 -0.04 1.69 1.43 3d0iE1 LYS 411 HD3 -0.16 -0.02 -0.01 -0.04 1.68 1.45 3d0iE1 LYS 411 HE2 -0.09 -0.12 -0.01 -0.04 2.99 2.73 3d0iE1 LYS 411 HE3 -0.09 0.13 -0.05 -0.04 2.99 2.93 3d0iE1 LEU 412 H -0.39 0.17 -0.01 -0.55 8.37 7.60 3d0iE1 LEU 412 HA -0.82 0.04 0.42 -0.75 4.35 3.24 3d0iE1 LEU 412 HB2 -0.27 -0.02 -0.11 -0.04 1.64 1.19 3d0iE1 LEU 412 HB3 -0.28 0.07 -0.30 -0.04 1.64 1.09 3d0iE1 LEU 412 HG -0.21 0.08 -0.05 -0.04 1.64 1.42 3d0iE1 LEU 412 HD13 -0.24 -0.01 -0.12 -0.04 0.93 0.51 3d0iE1 LEU 412 HD23 -0.19 -0.02 -0.27 -0.04 0.89 0.37 3d0iE1 PRO 413 HA -0.15 0.11 0.78 -0.51 4.44 4.67 3d0iE1 PRO 413 HB2 0.03 -0.15 -0.04 -0.04 2.28 2.08 3d0iE1 PRO 413 HB3 0.07 0.02 0.05 -0.04 2.02 2.12 3d0iE1 PRO 413 HG2 0.23 0.43 -0.11 -0.04 2.03 2.55 3d0iE1 PRO 413 HG3 0.57 -0.04 -0.06 -0.04 2.03 2.46 3d0iE1 PRO 413 HD2 -0.16 0.14 0.12 -0.04 3.68 3.75 3d0iE1 PRO 413 HD3 -0.82 0.07 0.11 -0.04 3.65 2.97 3d0iE1 ASP 414 H -0.10 0.15 0.17 -0.55 8.40 8.08 3d0iE1 ASP 414 HA -0.07 -0.02 0.41 -0.75 4.63 4.19 3d0iE1 ASP 414 HB2 -0.08 -0.04 0.03 -0.04 2.71 2.59 3d0iE1 ASP 414 HB3 -0.05 0.02 0.08 -0.04 2.70 2.71 3d0iE1 ASP 415 H -0.14 -0.13 -0.29 -0.55 8.40 7.30 3d0iE1 ASP 415 HA -0.19 0.03 0.29 -0.75 4.63 4.00 3d0iE1 ASP 415 HB2 -0.35 -0.05 0.10 -0.04 2.71 2.37 3d0iE1 ASP 415 HB3 -0.87 0.03 0.11 -0.04 2.70 1.93 3d0iE1 PHE 416 H -1.01 -0.04 0.09 -0.55 8.34 6.82 3d0iE1 PHE 416 HA 0.08 0.07 0.34 -0.75 4.62 4.36 3d0iE1 PHE 416 HB2 0.12 0.03 0.06 -0.04 3.15 3.32 3d0iE1 PHE 416 HB3 0.09 -0.01 0.16 -0.04 3.06 3.26 3d0iE1 PHE 416 HD2 0.12 0.04 -0.04 -0.04 7.28 7.36 3d0iE1 PHE 416 HE2 0.13 0.01 -0.01 -0.04 7.38 7.46 3d0iE1 PHE 416 HZ 0.09 0.01 -0.01 -0.04 7.32 7.37 3d0iE1 MET 417 H 0.30 0.16 0.20 -0.55 8.47 8.58 3d0iE1 MET 417 HA 0.21 -0.05 0.26 -0.75 4.52 4.19 3d0iE1 MET 417 HB2 0.09 0.21 -0.30 -0.04 2.15 2.10 3d0iE1 MET 417 HB3 0.16 -0.04 -0.08 -0.04 2.03 2.02 3d0iE1 MET 417 HG2 0.00 0.15 0.19 -0.04 2.63 2.93 3d0iE1 MET 417 HG3 -0.37 0.01 0.01 -0.04 2.56 2.17 3d0iE1 MET 417 HE3 0.18 -0.01 -0.00 -0.04 2.10 2.23 3d0iE1 GLY 418 H 0.15 0.22 0.10 -0.55 8.43 8.35 3d0iE1 GLY 418 HA2 0.52 0.07 0.84 -0.51 4.01 4.94 3d0iE1 GLY 418 HA3 0.13 0.02 0.45 -0.51 4.01 4.10 3d0iE1 CYS 419 H 0.05 0.43 0.29 -0.55 8.50 8.73 3d0iE1 CYS 419 HA 0.31 0.29 1.06 -0.75 4.58 5.49 3d0iE1 CYS 419 HB2 0.10 -0.11 -0.01 -0.04 2.97 2.91 3d0iE1 CYS 419 HB3 0.18 0.15 -0.04 -0.04 2.97 3.22 3d0iE1 VAL 420 H 0.19 0.46 -0.05 -0.55 8.24 8.29 3d0iE1 VAL 420 HA 0.04 0.15 0.98 -0.75 4.13 4.55 3d0iE1 VAL 420 HB 0.22 0.04 0.12 -0.04 2.12 2.46 3d0iE1 VAL 420 HG13 0.08 0.03 -0.16 -0.04 0.97 0.88 3d0iE1 VAL 420 HG23 0.10 0.02 -0.23 -0.04 0.95 0.80 3d0iE1 LEU 421 H -0.01 0.74 0.32 -0.55 8.37 8.86 3d0iE1 LEU 421 HA 0.04 0.26 0.89 -0.75 4.35 4.79 3d0iE1 LEU 421 HB2 0.09 -0.04 0.11 -0.04 1.64 1.76 3d0iE1 LEU 421 HB3 0.38 0.03 0.04 -0.04 1.64 2.05 3d0iE1 LEU 421 HG -0.94 0.11 -0.06 -0.04 1.64 0.70 3d0iE1 LEU 421 HD13 -0.18 -0.07 -0.28 -0.04 0.93 0.36 3d0iE1 LEU 421 HD23 -0.75 -0.01 -0.04 -0.04 0.89 0.04 3d0iE1 ALA 422 H 0.30 0.40 0.29 -0.55 8.40 8.85 3d0iE1 ALA 422 HA 0.16 0.41 0.96 -0.75 4.34 5.11 3d0iE1 ALA 422 HB3 0.06 -0.01 -0.15 -0.04 1.41 1.27 3d0iE1 TRP 423 H -0.17 0.46 0.29 -0.55 7.97 8.00 3d0iE1 TRP 423 HA -0.23 -0.10 0.79 -0.75 4.62 4.33 3d0iE1 TRP 423 HB2 -0.70 0.08 0.11 -0.04 3.23 2.68 3d0iE1 TRP 423 HB3 -0.78 0.18 0.17 -0.04 3.23 2.75 3d0iE1 TRP 423 HD1 -0.29 -0.16 -0.31 -0.04 7.22 6.41 3d0iE1 TRP 423 HE1 -0.22 -0.02 -0.18 -0.04 10.20 9.74 3d0iE1 TRP 423 HE3 -0.37 0.06 -0.09 -0.04 7.59 7.15 3d0iE1 TRP 423 HZ2 -0.26 0.16 -0.01 -0.04 7.44 7.30 3d0iE1 TRP 423 HZ3 0.01 -0.03 -0.04 -0.04 7.13 7.03 3d0iE1 TRP 423 HH2 -0.10 0.11 -0.04 -0.04 7.19 7.13 3d0iE1 ASN 424 H -0.25 0.14 0.20 -0.55 8.53 8.08 3d0iE1 ASN 424 HA -1.63 0.19 0.70 -0.75 4.76 3.27 3d0iE1 ASN 424 HB2 -0.45 0.02 0.12 -0.04 2.88 2.53 3d0iE1 ASN 424 HB3 -0.33 0.01 0.17 -0.04 2.79 2.61 3d0iE1 ASN 424 HD21 -0.18 -0.01 0.03 -0.04 7.03 6.82 3d0iE1 ASN 424 HD22 -0.09 0.03 0.03 -0.04 7.74 7.66 3d0iE1 THR 425 H -0.79 0.64 0.32 -0.55 8.28 7.90 3d0iE1 THR 425 HA -0.31 0.23 0.96 -0.75 4.39 4.52 3d0iE1 THR 425 HB -0.46 -0.03 0.19 -0.04 4.32 3.98 3d0iE1 THR 425 HG23 -1.19 0.09 -0.17 -0.04 1.22 -0.09 3d0iE1 ARG 426 H -0.34 0.19 -0.03 -0.55 8.46 7.73 3d0iE1 ARG 426 HA -0.23 0.05 0.30 -0.75 4.34 3.71 3d0iE1 ARG 426 HB2 -0.19 -0.00 0.12 -0.04 1.90 1.78 3d0iE1 ARG 426 HB3 -0.12 0.02 0.03 -0.04 1.80 1.68 3d0iE1 ARG 426 HG2 -0.06 -0.05 0.09 -0.04 1.67 1.61 3d0iE1 ARG 426 HG3 -0.05 0.05 0.02 -0.04 1.67 1.65 3d0iE1 ARG 426 HD2 -0.04 -0.03 -0.21 -0.04 3.22 2.90 3d0iE1 ARG 426 HD3 -0.01 0.18 0.09 -0.04 3.22 3.43 3d0iE1 ASN 427 H -0.12 0.04 -0.52 -0.55 8.53 7.39 3d0iE1 ASN 427 HA -0.04 0.22 0.78 -0.75 4.76 4.96 3d0iE1 ASN 427 HB2 -0.01 0.04 0.07 -0.04 2.88 2.94 3d0iE1 ASN 427 HB3 -0.02 -0.00 0.03 -0.04 2.79 2.76 3d0iE1 ASN 427 HD21 -0.02 0.04 -0.03 -0.04 7.03 6.99 3d0iE1 ASN 427 HD22 -0.02 0.01 -0.04 -0.04 7.74 7.66 3d0iE1 ILE 428 H -0.13 0.42 0.00 -0.55 8.25 7.99 3d0iE1 ILE 428 HA -0.02 0.17 0.87 -0.75 4.18 4.45 3d0iE1 ILE 428 HB -0.15 -0.03 0.23 -0.04 1.89 1.89 3d0iE1 ILE 428 HG12 0.02 -0.09 -0.14 -0.04 1.49 1.24 3d0iE1 ILE 428 HG13 0.05 0.03 0.01 -0.04 1.21 1.26 3d0iE1 ILE 428 HG23 -0.09 0.02 -0.08 -0.04 0.93 0.73 3d0iE1 ILE 428 HD13 0.04 0.03 0.05 -0.04 0.88 0.96 3d0iE1 ASP 429 H -0.20 0.47 0.20 -0.55 8.40 8.32 3d0iE1 ASP 429 HA 0.06 0.18 0.62 -0.75 4.63 4.74 3d0iE1 ASP 429 HB2 -0.44 -0.03 -0.03 -0.04 2.71 2.17 3d0iE1 ASP 429 HB3 -0.06 -0.05 0.11 -0.04 2.70 2.66 3d0iE1 ALA 430 H -0.09 0.20 -0.30 -0.55 8.40 7.67 3d0iE1 ALA 430 HA 0.04 0.21 0.99 -0.75 4.34 4.83 3d0iE1 ALA 430 HB3 -0.04 0.05 -0.17 -0.04 1.41 1.21 3d0iE1 THR 431 H -0.02 0.39 0.20 -0.55 8.28 8.30 3d0iE1 THR 431 HA 0.01 0.28 0.83 -0.75 4.39 4.75 3d0iE1 THR 431 HB 0.01 -0.10 0.07 -0.04 4.32 4.26 3d0iE1 THR 431 HG23 0.01 0.04 -0.21 -0.04 1.22 1.02 3d0iE1 SER 432 H 0.03 0.28 0.16 -0.55 8.46 8.38 3d0iE1 SER 432 HA 0.09 -0.08 0.42 -0.75 4.49 4.18 3d0iE1 SER 432 HB2 0.06 0.06 0.04 -0.04 3.95 4.07 3d0iE1 SER 432 HB3 0.04 0.05 0.12 -0.04 3.93 4.11 3d0iE1 THR 433 H 0.03 0.03 -0.28 -0.55 8.28 7.52 3d0iE1 THR 433 HA 0.13 0.18 0.70 -0.75 4.39 4.65 3d0iE1 THR 433 HB 0.05 -0.04 0.03 -0.04 4.32 4.31 3d0iE1 THR 433 HG23 0.02 0.02 -0.07 -0.04 1.22 1.15 3d0iE1 GLY 434 H -0.12 0.17 -0.33 -0.55 8.43 7.60 3d0iE1 GLY 434 HA2 -0.95 0.00 0.15 -0.51 4.01 2.70 3d0iE1 GLY 434 HA3 -0.41 0.24 0.80 -0.51 4.01 4.12 3d0iE1 ASN 435 H -0.35 0.17 -0.01 -0.55 8.53 7.78 3d0iE1 ASN 435 HA 0.04 0.16 0.86 -0.75 4.76 5.07 3d0iE1 ASN 435 HB2 0.01 -0.03 -0.09 -0.04 2.88 2.73 3d0iE1 ASN 435 HB3 0.10 0.11 0.34 -0.04 2.79 3.30 3d0iE1 ASN 435 HD21 0.08 -0.00 0.01 -0.04 7.03 7.07 3d0iE1 ASN 435 HD22 0.37 0.00 0.08 -0.04 7.74 8.14 3d0iE1 TYR 436 H 0.22 0.27 0.05 -0.55 8.29 8.29 3d0iE1 TYR 436 HA 0.03 -0.05 0.84 -0.75 4.56 4.62 3d0iE1 TYR 436 HB2 -0.03 0.06 0.02 -0.04 3.06 3.08 3d0iE1 TYR 436 HB3 -0.02 0.05 0.12 -0.04 2.98 3.09 3d0iE1 TYR 436 HD2 -0.05 0.00 -0.21 -0.04 7.15 6.85 3d0iE1 TYR 436 HE2 -0.06 0.09 -0.10 -0.04 6.85 6.74 3d0iE1 ASN 437 H 0.05 0.07 -0.16 -0.55 8.53 7.94 3d0iE1 ASN 437 HA -0.00 0.12 0.48 -0.75 4.76 4.61 3d0iE1 ASN 437 HB2 -0.25 0.00 0.05 -0.04 2.88 2.64 3d0iE1 ASN 437 HB3 -0.21 0.06 -0.01 -0.04 2.79 2.60 3d0iE1 ASN 437 HD21 -0.02 0.02 0.00 -0.04 7.03 6.99 3d0iE1 ASN 437 HD22 -0.08 0.05 0.01 -0.04 7.74 7.68 3d0iE1 TYR 438 H 0.16 0.05 -0.15 -0.55 8.29 7.80 3d0iE1 TYR 438 HA 0.23 0.09 0.57 -0.75 4.56 4.69 3d0iE1 TYR 438 HB2 0.47 -0.07 0.10 -0.04 3.06 3.53 3d0iE1 TYR 438 HB3 0.47 0.08 0.01 -0.04 2.98 3.49 3d0iE1 TYR 438 HD2 0.25 0.01 -0.06 -0.04 7.15 7.31 3d0iE1 TYR 438 HE2 0.06 0.15 -0.10 -0.04 6.85 6.93 3d0iE1 LYS 439 H 0.35 0.09 0.27 -0.55 8.42 8.57 3d0iE1 LYS 439 HA 0.04 0.27 1.09 -0.75 4.32 4.97 3d0iE1 LYS 439 HB2 0.06 -0.04 0.02 -0.04 1.87 1.87 3d0iE1 LYS 439 HB3 -0.10 0.05 -0.04 -0.04 1.79 1.66 3d0iE1 LYS 439 HG2 0.20 -0.00 0.12 -0.04 1.46 1.75 3d0iE1 LYS 439 HG3 0.16 -0.01 -0.01 -0.04 1.46 1.56 3d0iE1 LYS 439 HD2 0.05 -0.00 -0.36 -0.04 1.69 1.33 3d0iE1 LYS 439 HD3 0.05 0.11 -0.05 -0.04 1.68 1.75 3d0iE1 LYS 439 HE2 -0.04 -0.01 -0.08 -0.04 2.99 2.82 3d0iE1 LYS 439 HE3 -0.09 -0.03 -0.18 -0.04 2.99 2.65 3d0iE1 TYR 440 H -0.37 0.65 0.42 -0.55 8.29 8.43 3d0iE1 TYR 440 HA 0.14 -0.04 0.46 -0.75 4.56 4.38 3d0iE1 TYR 440 HB2 -0.03 0.03 0.06 -0.04 3.06 3.07 3d0iE1 TYR 440 HB3 -0.14 0.05 -0.00 -0.04 2.98 2.84 3d0iE1 TYR 440 HD2 -0.61 0.04 -0.43 -0.04 7.15 6.11 3d0iE1 TYR 440 HE2 -0.36 0.02 -0.30 -0.04 6.85 6.17 3d0iE1 ARG 441 H 0.23 0.18 0.11 -0.55 8.46 8.42 3d0iE1 ARG 441 HA -0.03 0.26 0.85 -0.75 4.34 4.66 3d0iE1 ARG 441 HB2 0.05 -0.02 0.07 -0.04 1.90 1.97 3d0iE1 ARG 441 HB3 0.13 0.10 0.08 -0.04 1.80 2.08 3d0iE1 ARG 441 HG2 -0.21 -0.04 -0.10 -0.04 1.67 1.28 3d0iE1 ARG 441 HG3 -0.14 -0.07 0.00 -0.04 1.67 1.42 3d0iE1 ARG 441 HD2 -0.07 0.06 0.05 -0.04 3.22 3.22 3d0iE1 ARG 441 HD3 -0.17 -0.01 0.08 -0.04 3.22 3.07 3d0iE1 TYR 442 H 0.08 0.53 0.32 -0.55 8.29 8.67 3d0iE1 TYR 442 HA 0.24 0.19 0.98 -0.75 4.56 5.21 3d0iE1 TYR 442 HB2 0.10 -0.07 0.09 -0.04 3.06 3.14 3d0iE1 TYR 442 HB3 0.18 -0.02 -0.11 -0.04 2.98 2.98 3d0iE1 TYR 442 HD2 -0.12 0.04 -0.03 -0.04 7.15 7.00 3d0iE1 TYR 442 HE2 -0.14 0.09 -0.12 -0.04 6.85 6.64 3d0iE1 LEU 443 H -0.53 0.23 0.15 -0.55 8.37 7.67 3d0iE1 LEU 443 HA -0.72 0.15 0.82 -0.75 4.35 3.84 3d0iE1 LEU 443 HB2 -1.13 -0.03 -0.01 -0.04 1.64 0.43 3d0iE1 LEU 443 HB3 -2.28 0.01 -0.04 -0.04 1.64 -0.71 3d0iE1 LEU 443 HG -1.70 -0.05 -0.44 -0.04 1.64 -0.60 3d0iE1 LEU 443 HD13 -0.61 0.00 -0.20 -0.04 0.93 0.08 3d0iE1 LEU 443 HD23 -0.45 0.03 0.01 -0.04 0.89 0.43 3d0iE1 ARG 444 H -0.92 0.33 0.17 -0.55 8.46 7.48 3d0iE1 ARG 444 HA -0.43 0.06 0.40 -0.75 4.34 3.61 3d0iE1 ARG 444 HB2 -0.95 0.13 -0.48 -0.04 1.90 0.56 3d0iE1 ARG 444 HB3 -0.94 0.01 -0.29 -0.04 1.80 0.53 3d0iE1 ARG 444 HG2 -0.11 -0.06 0.02 -0.04 1.67 1.49 3d0iE1 ARG 444 HG3 -0.18 -0.03 0.10 -0.04 1.67 1.52 3d0iE1 ARG 444 HD2 -0.10 0.03 -0.03 -0.04 3.22 3.09 3d0iE1 ARG 444 HD3 0.03 0.16 -0.11 -0.04 3.22 3.25 3d0iE1 HIS 445 H -0.03 0.21 0.08 -0.55 8.41 8.13 3d0iE1 HIS 445 HA 0.10 0.12 0.94 -0.75 4.63 5.03 3d0iE1 HIS 445 HB2 0.04 0.00 0.21 -0.04 3.26 3.47 3d0iE1 HIS 445 HB3 0.04 -0.01 0.07 -0.04 3.20 3.25 3d0iE1 HIS 445 HD2 0.01 -0.00 -0.01 -0.04 6.97 6.92 3d0iE1 HIS 445 HE1 -0.42 0.08 -0.14 -0.04 7.75 7.23 3d0iE1 GLY 446 H 0.17 0.09 -0.03 -0.55 8.43 8.11 3d0iE1 GLY 446 HA2 0.12 -0.08 0.37 -0.51 4.01 3.91 3d0iE1 GLY 446 HA3 0.10 0.15 0.58 -0.51 4.01 4.33 3d0iE1 LYS 447 H 0.09 0.01 0.10 -0.55 8.42 8.06 3d0iE1 LYS 447 HA 0.20 0.17 0.42 -0.75 4.32 4.36 3d0iE1 LYS 447 HB2 0.03 -0.03 0.01 -0.04 1.87 1.84 3d0iE1 LYS 447 HB3 0.01 0.14 0.18 -0.04 1.79 2.08 3d0iE1 LYS 447 HG2 -0.02 -0.03 0.01 -0.04 1.46 1.37 3d0iE1 LYS 447 HG3 0.05 -0.14 0.04 -0.04 1.46 1.38 3d0iE1 LYS 447 HD2 -0.00 -0.03 0.02 -0.04 1.69 1.64 3d0iE1 LYS 447 HD3 -0.04 0.12 0.03 -0.04 1.68 1.75 3d0iE1 LYS 447 HE2 -0.06 -0.05 0.00 -0.04 2.99 2.85 3d0iE1 LYS 447 HE3 -0.00 -0.06 0.01 -0.04 2.99 2.89 3d0iE1 LEU 448 H 0.08 0.45 0.20 -0.55 8.37 8.54 3d0iE1 LEU 448 HA 0.07 0.05 0.63 -0.75 4.35 4.35 3d0iE1 LEU 448 HB2 0.04 0.05 -0.12 -0.04 1.64 1.57 3d0iE1 LEU 448 HB3 0.07 0.04 -0.14 -0.04 1.64 1.57 3d0iE1 LEU 448 HG 0.15 0.07 -0.11 -0.04 1.64 1.71 3d0iE1 LEU 448 HD13 0.16 0.02 -0.51 -0.04 0.93 0.56 3d0iE1 LEU 448 HD23 0.11 -0.02 -0.15 -0.04 0.89 0.79 3d0iE1 ARG 449 H 0.06 0.07 0.11 -0.55 8.46 8.14 3d0iE1 ARG 449 HA 0.00 0.12 0.61 -0.75 4.34 4.31 3d0iE1 ARG 449 HB2 0.07 0.01 0.01 -0.04 1.90 1.95 3d0iE1 ARG 449 HB3 0.05 0.00 0.09 -0.04 1.80 1.90 3d0iE1 ARG 449 HG2 0.04 0.02 -0.03 -0.04 1.67 1.66 3d0iE1 ARG 449 HG3 0.05 -0.02 0.07 -0.04 1.67 1.73 3d0iE1 ARG 449 HD2 0.06 -0.01 0.01 -0.04 3.22 3.24 3d0iE1 ARG 449 HD3 0.05 -0.01 0.01 -0.04 3.22 3.22 3d0iE1 PRO 450 HA -0.35 0.47 0.36 -0.51 4.44 4.41 3d0iE1 PRO 450 HB2 0.11 -0.04 0.01 -0.04 2.28 2.31 3d0iE1 PRO 450 HB3 -0.31 0.02 -0.07 -0.04 2.02 1.62 3d0iE1 PRO 450 HG2 -0.01 -0.08 0.09 -0.04 2.03 1.98 3d0iE1 PRO 450 HG3 -0.13 0.14 0.02 -0.04 2.03 2.02 3d0iE1 PRO 450 HD2 0.02 0.03 0.18 -0.04 3.68 3.87 3d0iE1 PRO 450 HD3 -0.04 0.17 0.20 -0.04 3.65 3.94 3d0iE1 PHE 451 H -0.74 0.39 0.17 -0.55 8.34 7.61 3d0iE1 PHE 451 HA -0.12 0.02 0.29 -0.75 4.62 4.04 3d0iE1 PHE 451 HB2 0.09 0.10 -0.10 -0.04 3.15 3.20 3d0iE1 PHE 451 HB3 0.25 -0.03 0.10 -0.04 3.06 3.34 3d0iE1 PHE 451 HD2 -0.04 0.04 -0.20 -0.04 7.28 7.05 3d0iE1 PHE 451 HE2 0.04 -0.01 -0.10 -0.04 7.38 7.26 3d0iE1 PHE 451 HZ 0.00 -0.02 -0.09 -0.04 7.32 7.17 3d0iE1 GLU 452 H 0.12 0.52 -0.47 -0.55 8.60 8.23 3d0iE1 GLU 452 HA 0.22 0.01 0.48 -0.75 4.29 4.25 3d0iE1 GLU 452 HB2 0.11 0.06 0.06 -0.04 2.09 2.28 3d0iE1 GLU 452 HB3 0.13 -0.03 -0.03 -0.04 1.99 2.02 3d0iE1 GLU 452 HG2 0.12 -0.07 -0.01 -0.04 2.34 2.34 3d0iE1 GLU 452 HG3 0.10 0.00 0.06 -0.04 2.34 2.47 3d0iE1 ARG 453 H 0.15 0.11 0.08 -0.55 8.46 8.24 3d0iE1 ARG 453 HA 0.35 0.25 0.77 -0.75 4.34 4.95 3d0iE1 ARG 453 HB2 -0.15 0.12 -0.25 -0.04 1.90 1.58 3d0iE1 ARG 453 HB3 -0.12 -0.11 0.10 -0.04 1.80 1.64 3d0iE1 ARG 453 HG2 -0.21 -0.13 -0.17 -0.04 1.67 1.12 3d0iE1 ARG 453 HG3 -0.23 0.18 -0.03 -0.04 1.67 1.56 3d0iE1 ARG 453 HD2 -2.15 0.03 -0.06 -0.04 3.22 0.99 3d0iE1 ARG 453 HD3 -0.78 -0.10 -0.04 -0.04 3.22 2.26 3d0iE1 ASP 454 H 0.19 0.36 0.16 -0.55 8.40 8.55 3d0iE1 ASP 454 HA 0.08 0.06 1.01 -0.75 4.63 5.01 3d0iE1 ASP 454 HB2 0.09 -0.01 0.03 -0.04 2.71 2.78 3d0iE1 ASP 454 HB3 0.12 0.15 0.22 -0.04 2.70 3.14 3d0iE1 ILE 455 H 0.07 0.12 0.14 -0.55 8.25 8.03 3d0iE1 ILE 455 HA 0.33 0.30 0.92 -0.75 4.18 4.98 3d0iE1 ILE 455 HB 0.13 -0.04 0.14 -0.04 1.89 2.08 3d0iE1 ILE 455 HG12 0.01 0.02 0.01 -0.04 1.49 1.48 3d0iE1 ILE 455 HG13 0.06 -0.03 -0.17 -0.04 1.21 1.02 3d0iE1 ILE 455 HG23 -0.08 0.05 -0.12 -0.04 0.93 0.74 3d0iE1 ILE 455 HD13 -0.01 -0.01 -0.00 -0.04 0.88 0.82 3d0iE1 SER 456 H 0.09 0.02 -0.05 -0.55 8.46 7.98 3d0iE1 SER 456 HA 0.07 0.06 0.50 -0.75 4.49 4.37 3d0iE1 SER 456 HB2 0.05 -0.00 0.08 -0.04 3.95 4.04 3d0iE1 SER 456 HB3 0.05 -0.02 0.13 -0.04 3.93 4.05 3d0iE1 ASN 457 H 0.08 0.14 0.01 -0.55 8.53 8.21 3d0iE1 ASN 457 HA 0.09 0.13 0.64 -0.75 4.76 4.87 3d0iE1 ASN 457 HB2 0.05 0.11 -0.16 -0.04 2.88 2.85 3d0iE1 ASN 457 HB3 0.12 -0.02 0.16 -0.04 2.79 3.00 3d0iE1 ASN 457 HD21 -0.15 -0.02 -0.01 -0.04 7.03 6.81 3d0iE1 ASN 457 HD22 0.12 -0.01 0.07 -0.04 7.74 7.89 3d0iE1 VAL 458 H 0.06 0.23 -0.06 -0.55 8.24 7.93 3d0iE1 VAL 458 HA 0.03 0.23 0.94 -0.75 4.13 4.58 3d0iE1 VAL 458 HB 0.02 -0.03 0.05 -0.04 2.12 2.11 3d0iE1 VAL 458 HG13 -0.04 0.06 -0.12 -0.04 0.97 0.82 3d0iE1 VAL 458 HG23 0.04 -0.04 -0.12 -0.04 0.95 0.79 3d0iE1 PRO 459 HA -0.66 0.03 0.32 -0.51 4.44 3.62 3d0iE1 PRO 459 HB2 -0.39 -0.04 -0.01 -0.04 2.28 1.80 3d0iE1 PRO 459 HB3 -0.75 0.01 -0.07 -0.04 2.02 1.17 3d0iE1 PRO 459 HG2 -0.55 0.05 0.01 -0.04 2.03 1.50 3d0iE1 PRO 459 HG3 -2.29 0.02 0.02 -0.04 2.03 -0.26 3d0iE1 PRO 459 HD2 -0.22 0.07 0.18 -0.04 3.68 3.67 3d0iE1 PRO 459 HD3 -0.26 0.20 0.23 -0.04 3.65 3.78 3d0iE1 PHE 460 H -0.08 0.66 0.36 -0.55 8.34 8.72 3d0iE1 PHE 460 HA -0.12 0.13 0.65 -0.75 4.62 4.53 3d0iE1 PHE 460 HB2 -0.18 0.01 0.05 -0.04 3.15 2.98 3d0iE1 PHE 460 HB3 -0.10 0.02 0.09 -0.04 3.06 3.02 3d0iE1 PHE 460 HD2 -0.14 0.00 -0.21 -0.04 7.28 6.89 3d0iE1 PHE 460 HE2 -0.64 -0.07 -0.26 -0.04 7.38 6.37 3d0iE1 PHE 460 HZ -0.29 0.08 -0.08 -0.04 7.32 6.99 3d0iE1 SER 461 H -0.78 0.29 0.15 -0.55 8.46 7.57 3d0iE1 SER 461 HA -0.21 0.35 0.73 -0.75 4.49 4.61 3d0iE1 SER 461 HB2 -0.20 -0.00 -0.07 -0.04 3.95 3.64 3d0iE1 SER 461 HB3 -0.23 0.46 0.09 -0.04 3.93 4.22 3d0iE1 PRO 462 HA -0.06 0.04 0.24 -0.51 4.44 4.15 3d0iE1 PRO 462 HB2 0.08 -0.00 0.08 -0.04 2.28 2.39 3d0iE1 PRO 462 HB3 0.20 -0.00 0.12 -0.04 2.02 2.29 3d0iE1 PRO 462 HG2 0.02 0.02 0.03 -0.04 2.03 2.06 3d0iE1 PRO 462 HG3 0.14 -0.01 0.08 -0.04 2.03 2.20 3d0iE1 PRO 462 HD2 -0.04 0.23 0.24 -0.04 3.68 4.06 3d0iE1 PRO 462 HD3 0.19 0.13 0.17 -0.04 3.65 4.10 3d0iE1 ASP 463 H -0.14 0.17 -0.98 -0.55 8.40 6.90 3d0iE1 ASP 463 HA -0.11 0.06 0.79 -0.75 4.63 4.62 3d0iE1 ASP 463 HB2 -0.07 -0.04 0.01 -0.04 2.71 2.57 3d0iE1 ASP 463 HB3 -0.04 0.00 -0.11 -0.04 2.70 2.51 3d0iE1 GLY 464 H -0.37 0.08 0.04 -0.55 8.43 7.63 3d0iE1 GLY 464 HA2 -0.27 0.01 0.32 -0.51 4.01 3.56 3d0iE1 GLY 464 HA3 -0.17 -0.12 0.39 -0.51 4.01 3.60 3d0iE1 LYS 465 H -0.10 -0.07 0.14 -0.55 8.42 7.84 3d0iE1 LYS 465 HA -0.08 -0.08 0.45 -0.75 4.32 3.86 3d0iE1 LYS 465 HB2 -0.11 0.21 -0.21 -0.04 1.87 1.72 3d0iE1 LYS 465 HB3 -0.09 0.10 0.02 -0.04 1.79 1.77 3d0iE1 LYS 465 HG2 -0.07 -0.09 0.06 -0.04 1.46 1.32 3d0iE1 LYS 465 HG3 -0.08 0.00 -0.02 -0.04 1.46 1.32 3d0iE1 LYS 465 HD2 -0.08 0.05 -0.03 -0.04 1.69 1.58 3d0iE1 LYS 465 HD3 -0.07 -0.01 -0.02 -0.04 1.68 1.54 3d0iE1 LYS 465 HE2 -0.05 -0.05 -0.01 -0.04 2.99 2.85 3d0iE1 LYS 465 HE3 -0.05 -0.02 -0.02 -0.04 2.99 2.85 3d0iE1 PRO 466 HA -0.09 0.10 0.51 -0.51 4.44 4.46 3d0iE1 PRO 466 HB2 -0.06 0.08 0.06 -0.04 2.28 2.32 3d0iE1 PRO 466 HB3 -0.05 -0.02 0.12 -0.04 2.02 2.03 3d0iE1 PRO 466 HG2 -0.06 0.04 -0.02 -0.04 2.03 1.95 3d0iE1 PRO 466 HG3 -0.05 -0.00 0.05 -0.04 2.03 1.99 3d0iE1 PRO 466 HD2 -0.06 0.06 0.21 -0.04 3.68 3.85 3d0iE1 PRO 466 HD3 -0.06 0.06 0.15 -0.04 3.65 3.76 3d0iE1 CYS 467 H -0.12 0.14 0.16 -0.55 8.50 8.13 3d0iE1 CYS 467 HA -0.13 0.19 0.71 -0.75 4.58 4.60 3d0iE1 CYS 467 HB2 -0.22 0.10 -0.17 -0.04 2.97 2.64 3d0iE1 CYS 467 HB3 -0.26 -0.09 -0.10 -0.04 2.97 2.47 3d0iE1 THR 468 H -0.14 0.15 -0.10 -0.55 8.28 7.63 3d0iE1 THR 468 HA -0.10 0.11 0.30 -0.75 4.39 3.95 3d0iE1 THR 468 HB -0.05 -0.09 0.14 -0.04 4.32 4.28 3d0iE1 THR 468 HG23 -0.01 0.02 0.04 -0.04 1.22 1.23 3d0iE1 PRO 469 HA -0.07 0.10 0.32 -0.51 4.44 4.28 3d0iE1 PRO 469 HB2 0.16 0.02 -0.06 -0.04 2.28 2.35 3d0iE1 PRO 469 HB3 -0.09 0.17 -0.01 -0.04 2.02 2.05 3d0iE1 PRO 469 HG2 0.17 0.03 0.01 -0.04 2.03 2.20 3d0iE1 PRO 469 HG3 -0.62 0.01 -0.06 -0.04 2.03 1.33 3d0iE1 PRO 469 HD2 -0.26 0.12 0.03 -0.04 3.68 3.52 3d0iE1 PRO 469 HD3 -0.38 0.11 -0.03 -0.04 3.65 3.31 3d0iE1 PRO 470 HA 0.02 0.07 0.32 -0.51 4.44 4.34 3d0iE1 PRO 470 HB2 0.00 0.00 -0.01 -0.04 2.28 2.23 3d0iE1 PRO 470 HB3 0.02 0.00 0.10 -0.04 2.02 2.10 3d0iE1 PRO 470 HG2 0.02 0.00 0.10 -0.04 2.03 2.11 3d0iE1 PRO 470 HG3 0.04 0.01 0.09 -0.04 2.03 2.13 3d0iE1 PRO 470 HD2 0.01 0.06 0.10 -0.04 3.68 3.81 3d0iE1 PRO 470 HD3 0.04 0.19 0.65 -0.04 3.65 4.49 3d0iE1 ALA 471 H -0.04 0.41 0.18 -0.55 8.40 8.41 3d0iE1 ALA 471 HA -0.05 -0.07 0.33 -0.75 4.34 3.79 3d0iE1 ALA 471 HB3 -0.08 -0.01 -0.04 -0.04 1.41 1.24 3d0iE1 LEU 472 H -0.07 0.03 0.17 -0.55 8.37 7.96 3d0iE1 LEU 472 HA -0.12 0.12 0.53 -0.75 4.35 4.12 3d0iE1 LEU 472 HB2 -0.05 0.00 0.06 -0.04 1.64 1.61 3d0iE1 LEU 472 HB3 -0.04 -0.02 0.10 -0.04 1.64 1.64 3d0iE1 LEU 472 HG -0.04 -0.05 0.12 -0.04 1.64 1.63 3d0iE1 LEU 472 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.90 3d0iE1 LEU 472 HD23 -0.02 0.03 0.02 -0.04 0.89 0.89 3d0iE1 ASN 473 H -0.25 0.12 0.17 -0.55 8.53 8.03 3d0iE1 ASN 473 HA -0.28 -0.02 0.32 -0.75 4.76 4.02 3d0iE1 ASN 473 HB2 -0.11 0.28 0.15 -0.04 2.88 3.16 3d0iE1 ASN 473 HB3 -0.06 -0.03 0.22 -0.04 2.79 2.88 3d0iE1 ASN 473 HD21 0.03 -0.03 -0.01 -0.04 7.03 6.98 3d0iE1 ASN 473 HD22 0.03 0.01 0.03 -0.04 7.74 7.77 3d0iE1 CYS 474 H -0.43 0.26 -0.44 -0.55 8.50 7.34 3d0iE1 CYS 474 HA -0.29 0.56 1.00 -0.75 4.58 5.09 3d0iE1 CYS 474 HB2 -0.24 0.23 -0.06 -0.04 2.97 2.86 3d0iE1 CYS 474 HB3 -0.29 -0.11 -0.13 -0.04 2.97 2.40 3d0iE1 TYR 475 H -0.00 0.56 0.19 -0.55 8.29 8.49 3d0iE1 TYR 475 HA -0.01 0.15 0.86 -0.75 4.56 4.81 3d0iE1 TYR 475 HB2 -0.01 -0.00 -0.17 -0.04 3.06 2.83 3d0iE1 TYR 475 HB3 0.12 0.02 0.01 -0.04 2.98 3.09 3d0iE1 TYR 475 HD2 0.13 0.04 -0.13 -0.04 7.15 7.15 3d0iE1 TYR 475 HE2 0.08 0.01 -0.07 -0.04 6.85 6.83 3d0iE1 TRP 476 H 0.34 0.15 0.11 -0.55 7.97 8.02 3d0iE1 TRP 476 HA 0.02 0.10 0.66 -0.75 4.62 4.65 3d0iE1 TRP 476 HB2 0.04 0.02 0.16 -0.04 3.23 3.41 3d0iE1 TRP 476 HB3 -0.01 0.01 0.00 -0.04 3.23 3.19 3d0iE1 TRP 476 HD1 0.03 -0.01 0.03 -0.04 7.22 7.24 3d0iE1 TRP 476 HE1 -0.00 0.01 -0.04 -0.04 10.20 10.13 3d0iE1 TRP 476 HE3 -0.02 -0.03 -0.13 -0.04 7.59 7.37 3d0iE1 TRP 476 HZ2 -0.01 0.01 -0.01 -0.04 7.44 7.39 3d0iE1 TRP 476 HZ3 -0.01 0.23 -0.03 -0.04 7.13 7.28 3d0iE1 TRP 476 HH2 -0.01 0.00 0.02 -0.04 7.19 7.17 3d0iE1 PRO 477 HA -0.39 0.01 0.23 -0.51 4.44 3.78 3d0iE1 PRO 477 HB2 -0.21 0.07 0.05 -0.04 2.28 2.15 3d0iE1 PRO 477 HB3 -0.27 0.05 0.05 -0.04 2.02 1.80 3d0iE1 PRO 477 HG2 0.01 0.03 0.03 -0.04 2.03 2.05 3d0iE1 PRO 477 HG3 -0.01 0.04 0.01 -0.04 2.03 2.03 3d0iE1 PRO 477 HD2 0.31 0.02 0.01 -0.04 3.68 3.99 3d0iE1 PRO 477 HD3 0.00 0.26 0.12 -0.04 3.65 3.99 3d0iE1 LEU 478 H 0.07 0.04 -0.25 -0.55 8.37 7.69 3d0iE1 LEU 478 HA -0.17 0.19 0.73 -0.75 4.35 4.35 3d0iE1 LEU 478 HB2 -0.12 -0.04 0.02 -0.04 1.64 1.46 3d0iE1 LEU 478 HB3 -0.30 -0.02 -0.05 -0.04 1.64 1.22 3d0iE1 LEU 478 HG -0.17 -0.02 -0.03 -0.04 1.64 1.39 3d0iE1 LEU 478 HD13 -0.70 0.01 -0.08 -0.04 0.93 0.11 3d0iE1 LEU 478 HD23 -0.37 0.01 -0.20 -0.04 0.89 0.29 3d0iE1 ARG 479 H -0.39 0.48 0.40 -0.55 8.46 8.39 3d0iE1 ARG 479 HA -0.18 0.10 0.82 -0.75 4.34 4.33 3d0iE1 ARG 479 HB2 -0.23 0.08 -0.25 -0.04 1.90 1.46 3d0iE1 ARG 479 HB3 -0.90 0.00 -0.01 -0.04 1.80 0.86 3d0iE1 ARG 479 HG2 -0.37 0.03 -0.13 -0.04 1.67 1.15 3d0iE1 ARG 479 HG3 -0.21 -0.10 0.10 -0.04 1.67 1.42 3d0iE1 ARG 479 HD2 -0.28 0.03 -0.02 -0.04 3.22 2.92 3d0iE1 ARG 479 HD3 -0.76 -0.03 -0.06 -0.04 3.22 2.34 3d0iE1 GLY 480 H -0.10 0.14 0.14 -0.55 8.43 8.06 3d0iE1 GLY 480 HA2 -0.03 0.20 0.75 -0.51 4.01 4.42 3d0iE1 GLY 480 HA3 0.09 0.03 0.31 -0.51 4.01 3.93 3d0iE1 TYR 481 H 0.14 0.73 0.29 -0.55 8.29 8.90 3d0iE1 TYR 481 HA 0.06 0.06 0.44 -0.75 4.56 4.36 3d0iE1 TYR 481 HB2 -0.22 0.07 0.13 -0.04 3.06 3.00 3d0iE1 TYR 481 HB3 -1.46 -0.01 -0.19 -0.04 2.98 1.28 3d0iE1 TYR 481 HD2 0.03 0.05 -0.10 -0.04 7.15 7.09 3d0iE1 TYR 481 HE2 -0.06 0.09 0.01 -0.04 6.85 6.85 3d0iE1 GLY 482 H -0.37 0.04 -0.00 -0.55 8.43 7.55 3d0iE1 GLY 482 HA2 -1.60 -0.12 0.01 -0.51 4.01 1.78 3d0iE1 GLY 482 HA3 -1.31 0.10 0.40 -0.51 4.01 2.70 3d0iE1 PHE 483 H -0.21 0.48 0.24 -0.55 8.34 8.29 3d0iE1 PHE 483 HA -0.01 0.28 0.81 -0.75 4.62 4.95 3d0iE1 PHE 483 HB2 -0.07 0.09 0.34 -0.04 3.15 3.47 3d0iE1 PHE 483 HB3 -0.07 -0.02 0.04 -0.04 3.06 2.97 3d0iE1 PHE 483 HD2 0.02 0.20 0.05 -0.04 7.28 7.50 3d0iE1 PHE 483 HE2 -0.22 -0.03 -0.26 -0.04 7.38 6.83 3d0iE1 PHE 483 HZ -1.14 -0.10 -0.43 -0.04 7.32 5.61 3d0iE1 TYR 484 H 0.34 0.29 0.18 -0.55 8.29 8.55 3d0iE1 TYR 484 HA 0.05 0.29 0.79 -0.75 4.56 4.94 3d0iE1 TYR 484 HB2 0.02 -0.01 0.07 -0.04 3.06 3.10 3d0iE1 TYR 484 HB3 0.03 -0.05 0.02 -0.04 2.98 2.93 3d0iE1 TYR 484 HD2 0.01 0.16 -0.07 -0.04 7.15 7.20 3d0iE1 TYR 484 HE2 0.09 0.09 -0.10 -0.04 6.85 6.89 3d0iE1 THR 485 H 0.11 0.25 -0.25 -0.55 8.28 7.84 3d0iE1 THR 485 HA 0.04 0.17 0.39 -0.75 4.39 4.24 3d0iE1 THR 485 HB 0.03 -0.09 -0.34 -0.04 4.32 3.87 3d0iE1 THR 485 HG23 0.04 -0.01 -0.15 -0.04 1.22 1.06 3d0iE1 THR 486 H 0.12 0.05 -0.31 -0.55 8.28 7.59 3d0iE1 THR 486 HA 0.04 0.24 0.86 -0.75 4.39 4.77 3d0iE1 THR 486 HB 0.02 0.01 0.17 -0.04 4.32 4.48 3d0iE1 THR 486 HG23 0.03 -0.01 -0.05 -0.04 1.22 1.16 3d0iE1 SER 487 H 0.09 0.25 -0.45 -0.55 8.46 7.81 3d0iE1 SER 487 HA -0.00 0.10 0.59 -0.75 4.49 4.43 3d0iE1 SER 487 HB2 0.08 -0.13 0.13 -0.04 3.95 3.99 3d0iE1 SER 487 HB3 0.12 -0.07 0.06 -0.04 3.93 4.00 3d0iE1 GLY 488 H 0.03 0.08 0.11 -0.55 8.43 8.11 3d0iE1 GLY 488 HA2 0.06 0.18 0.53 -0.51 4.01 4.27 3d0iE1 GLY 488 HA3 0.12 0.00 0.33 -0.51 4.01 3.96 3d0iE1 ILE 489 H 0.08 0.19 0.16 -0.55 8.25 8.13 3d0iE1 ILE 489 HA 0.09 0.15 0.36 -0.75 4.18 4.02 3d0iE1 ILE 489 HB 0.05 -0.03 0.12 -0.04 1.89 1.99 3d0iE1 ILE 489 HG12 0.05 -0.04 0.13 -0.04 1.49 1.58 3d0iE1 ILE 489 HG13 0.04 0.05 0.06 -0.04 1.21 1.31 3d0iE1 ILE 489 HG23 0.09 0.02 -0.08 -0.04 0.93 0.92 3d0iE1 ILE 489 HD13 0.03 0.02 0.02 -0.04 0.88 0.91 3d0iE1 GLY 490 H 0.09 0.10 -0.11 -0.55 8.43 7.97 3d0iE1 GLY 490 HA2 -0.09 0.07 0.39 -0.51 4.01 3.87 3d0iE1 GLY 490 HA3 -0.08 0.08 0.28 -0.51 4.01 3.78 3d0iE1 TYR 491 H 0.23 0.34 -0.80 -0.55 8.29 7.50 3d0iE1 TYR 491 HA 0.08 0.14 0.89 -0.75 4.56 4.92 3d0iE1 TYR 491 HB2 0.06 -0.05 0.05 -0.04 3.06 3.07 3d0iE1 TYR 491 HB3 0.08 0.06 0.15 -0.04 2.98 3.23 3d0iE1 TYR 491 HD2 0.03 -0.04 -0.05 -0.04 7.15 7.05 3d0iE1 TYR 491 HE2 0.01 0.02 -0.02 -0.04 6.85 6.81 3d0iE1 GLN 492 H 0.16 0.24 -0.09 -0.55 8.47 8.23 3d0iE1 GLN 492 HA 0.09 0.16 0.62 -0.75 4.36 4.48 3d0iE1 GLN 492 HB2 0.04 0.04 0.12 -0.04 2.15 2.31 3d0iE1 GLN 492 HB3 -0.17 -0.05 0.07 -0.04 2.02 1.83 3d0iE1 GLN 492 HG2 0.02 0.05 -0.07 -0.04 2.40 2.36 3d0iE1 GLN 492 HG3 0.09 0.24 -0.18 -0.04 2.39 2.50 3d0iE1 GLN 492 HE21 0.03 -0.06 -0.13 -0.04 6.97 6.77 3d0iE1 GLN 492 HE22 0.06 -0.03 -1.03 -0.04 7.69 6.65 3d0iE1 PRO 493 HA -1.17 0.16 0.39 -0.51 4.44 3.31 3d0iE1 PRO 493 HB2 -1.00 0.03 -0.13 -0.04 2.28 1.14 3d0iE1 PRO 493 HB3 -2.48 0.08 -0.05 -0.04 2.02 -0.46 3d0iE1 PRO 493 HG2 -0.58 -0.15 -0.28 -0.04 2.03 0.98 3d0iE1 PRO 493 HG3 -0.51 0.09 -0.45 -0.04 2.03 1.12 3d0iE1 PRO 493 HD2 -0.32 0.00 0.11 -0.04 3.68 3.43 3d0iE1 PRO 493 HD3 -0.33 0.19 0.08 -0.04 3.65 3.55 3d0iE1 TYR 494 H -0.40 0.54 0.29 -0.55 8.29 8.16 3d0iE1 TYR 494 HA -0.58 0.18 1.00 -0.75 4.56 4.40 3d0iE1 TYR 494 HB2 -0.28 0.10 0.01 -0.04 3.06 2.84 3d0iE1 TYR 494 HB3 -0.31 0.02 -0.08 -0.04 2.98 2.56 3d0iE1 TYR 494 HD2 -0.25 0.08 -0.34 -0.04 7.15 6.61 3d0iE1 TYR 494 HE2 -0.13 0.04 -0.06 -0.04 6.85 6.66 3d0iE1 ARG 495 H -1.12 0.29 0.23 -0.55 8.46 7.31 3d0iE1 ARG 495 HA -0.58 0.24 0.96 -0.75 4.34 4.21 3d0iE1 ARG 495 HB2 -2.35 -0.03 0.13 -0.04 1.90 -0.39 3d0iE1 ARG 495 HB3 -1.56 0.08 0.04 -0.04 1.80 0.31 3d0iE1 ARG 495 HG2 -0.95 -0.01 -0.06 -0.04 1.67 0.61 3d0iE1 ARG 495 HG3 -1.23 -0.11 -0.03 -0.04 1.67 0.27 3d0iE1 ARG 495 HD2 -1.38 0.02 -0.05 -0.04 3.22 1.76 3d0iE1 ARG 495 HD3 -2.39 0.09 -0.09 -0.04 3.22 0.79 3d0iE1 VAL 496 H -0.24 0.85 0.43 -0.55 8.24 8.73 3d0iE1 VAL 496 HA -0.12 0.31 1.18 -0.75 4.13 4.75 3d0iE1 VAL 496 HB -0.47 -0.05 -0.04 -0.04 2.12 1.52 3d0iE1 VAL 496 HG13 -0.18 0.03 -0.22 -0.04 0.97 0.57 3d0iE1 VAL 496 HG23 -0.01 -0.02 -0.28 -0.04 0.95 0.59 3d0iE1 VAL 497 H -0.09 0.55 0.30 -0.55 8.24 8.45 3d0iE1 VAL 497 HA -0.30 0.45 0.99 -0.75 4.13 4.52 3d0iE1 VAL 497 HB -0.41 -0.06 0.05 -0.04 2.12 1.66 3d0iE1 VAL 497 HG13 -0.37 -0.04 -0.21 -0.04 0.97 0.30 3d0iE1 VAL 497 HG23 -0.40 -0.00 -0.23 -0.04 0.95 0.27 3d0iE1 VAL 498 H -0.18 0.46 0.24 -0.55 8.24 8.21 3d0iE1 VAL 498 HA -0.03 0.25 1.12 -0.75 4.13 4.72 3d0iE1 VAL 498 HB -0.01 -0.03 0.16 -0.04 2.12 2.20 3d0iE1 VAL 498 HG13 0.15 0.02 -0.12 -0.04 0.97 0.97 3d0iE1 VAL 498 HG23 -0.01 -0.00 -0.21 -0.04 0.95 0.69 3d0iE1 LEU 499 H -0.05 0.21 0.12 -0.55 8.37 8.10 3d0iE1 LEU 499 HA -0.08 0.19 0.62 -0.75 4.35 4.32 3d0iE1 LEU 499 HB2 -0.23 -0.09 0.08 -0.04 1.64 1.36 3d0iE1 LEU 499 HB3 -0.33 -0.04 -0.04 -0.04 1.64 1.19 3d0iE1 LEU 499 HG -0.03 0.05 -0.09 -0.04 1.64 1.53 3d0iE1 LEU 499 HD13 -0.10 -0.01 -0.08 -0.04 0.93 0.69 3d0iE1 LEU 499 HD23 0.06 0.00 -0.17 -0.04 0.89 0.74 3d0iE1 SER 500 H -0.21 0.15 0.23 -0.55 8.46 8.08 3d0iE1 SER 500 HA -0.26 0.03 0.92 -0.75 4.49 4.43 3d0iE1 SER 500 HB2 0.06 0.02 0.16 -0.04 3.95 4.14 3d0iE1 SER 500 HB3 -0.05 0.01 -0.09 -0.04 3.93 3.76 3d0iE1 PHE 501 H -0.15 0.16 0.07 -0.55 8.34 7.86 3d0iE1 PHE 501 HA -0.03 0.20 0.79 -0.75 4.62 4.82 3d0iE1 PHE 501 HB2 0.02 0.03 0.05 -0.04 3.15 3.21 3d0iE1 PHE 501 HB3 0.02 0.05 0.04 -0.04 3.06 3.13 3d0iE1 PHE 501 HD2 0.06 0.10 -0.00 -0.04 7.28 7.39 3d0iE1 PHE 501 HE2 -0.04 -0.04 -0.05 -0.04 7.38 7.21 3d0iE1 PHE 501 HZ -0.20 0.02 -0.08 -0.04 7.32 7.01 3d0iE1 GLU 502 H -0.01 0.28 0.06 -0.55 8.60 8.38 3d0iE1 GLU 502 HA -0.04 0.26 0.78 -0.75 4.29 4.54 3d0iE1 GLU 502 HB2 -0.07 0.01 0.02 -0.04 2.09 2.01 3d0iE1 GLU 502 HB3 -0.08 0.05 -0.16 -0.04 1.99 1.75 3d0iE1 GLU 502 HG2 -0.24 0.09 0.01 -0.04 2.34 2.15 3d0iE1 GLU 502 HG3 -0.08 -0.03 0.06 -0.04 2.34 2.25