============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 7 0.900 22.462 -19.323 17.873 -99.200 -91.000 PHE 12 1.000 30.152 -10.182 17.278 -99.200 -91.000 PHE 23 1.000 16.634 0.450 24.495 -99.200 -91.000 TYR 35 0.840 10.682 2.583 10.074 -99.200 -91.000 TYR 38 0.840 12.330 2.297 21.615 -99.200 -91.000 TYR 46 0.840 30.349 -5.425 23.772 -99.200 -91.000 PHE 49 1.000 35.049 -1.336 17.448 -99.200 -91.000 PHE 53 1.000 17.917 10.313 18.528 -99.200 -91.000 TYR 55 0.840 15.937 6.292 13.706 -99.200 -91.000 TYR 65 0.840 13.006 -3.668 21.745 -99.200 -91.000 PHE 66 1.000 5.371 -1.494 20.139 -99.200 -91.000 HIS 67 0.900 13.925 -1.186 26.601 -99.200 -91.000 HIS 70 0.900 9.866 0.988 34.401 -99.200 -91.000 PHE 76 1.000 17.625 -3.528 28.223 -99.200 -91.000 HIS 88 0.900 16.356 1.406 10.521 -99.200 -91.000 PHE 94 1.000 20.767 -11.825 22.288 -99.200 -91.000 TRP 98 1.040 27.005 -6.828 30.119 -99.200 -91.000 TRP6 98 1.020 27.898 -7.488 28.029 -99.200 -91.000 PHE 109 1.000 26.655 -10.678 22.571 -99.200 -91.000 TYR 113 0.840 29.037 -14.896 21.079 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ma2B1 CYS 301 HA 0.03 -0.07 0.20 -0.75 4.58 3.99 3ma2B1 CYS 301 HB2 0.04 -0.03 -0.13 -0.04 2.97 2.82 3ma2B1 CYS 301 HB3 0.04 -0.01 -0.00 -0.04 2.97 2.96 3ma2B1 THR 302 H 0.04 0.24 0.05 -0.55 8.28 8.06 3ma2B1 THR 302 HA 0.03 0.13 0.76 -0.75 4.39 4.56 3ma2B1 THR 302 HB 0.03 -0.04 0.06 -0.04 4.32 4.32 3ma2B1 THR 302 HG23 0.03 0.00 -0.11 -0.04 1.22 1.09 3ma2B1 CYS 303 H 0.04 0.19 0.07 -0.55 8.50 8.26 3ma2B1 CYS 303 HA 0.05 0.09 0.74 -0.75 4.58 4.71 3ma2B1 CYS 303 HB2 0.06 -0.02 0.02 -0.04 2.97 2.99 3ma2B1 CYS 303 HB3 0.07 0.18 0.00 -0.04 2.97 3.18 3ma2B1 ALA 304 H 0.05 0.09 0.10 -0.55 8.40 8.09 3ma2B1 ALA 304 HA 0.04 0.09 0.66 -0.75 4.34 4.37 3ma2B1 ALA 304 HB3 0.04 0.01 0.08 -0.04 1.41 1.49 3ma2B1 PRO 305 HA 0.08 0.04 0.41 -0.51 4.44 4.45 3ma2B1 PRO 305 HB2 0.09 -0.04 -0.01 -0.04 2.28 2.27 3ma2B1 PRO 305 HB3 0.07 0.02 0.05 -0.04 2.02 2.12 3ma2B1 PRO 305 HG2 0.04 0.00 0.07 -0.04 2.03 2.11 3ma2B1 PRO 305 HG3 0.04 0.06 0.10 -0.04 2.03 2.19 3ma2B1 PRO 305 HD2 0.05 0.06 0.16 -0.04 3.68 3.91 3ma2B1 PRO 305 HD3 0.04 0.14 0.26 -0.04 3.65 4.05 3ma2B1 VAL 306 H 0.12 0.17 0.19 -0.55 8.24 8.17 3ma2B1 VAL 306 HA 0.07 0.15 0.92 -0.75 4.13 4.51 3ma2B1 VAL 306 HB 0.11 0.21 -0.05 -0.04 2.12 2.36 3ma2B1 VAL 306 HG13 0.23 0.01 -0.07 -0.04 0.97 1.09 3ma2B1 VAL 306 HG23 0.12 -0.04 -0.01 -0.04 0.95 0.98 3ma2B1 HIS 307 H -0.13 0.16 0.14 -0.55 8.41 8.04 3ma2B1 HIS 307 HA -0.02 0.22 0.39 -0.75 4.63 4.46 3ma2B1 HIS 307 HB2 -0.05 0.02 0.16 -0.04 3.26 3.35 3ma2B1 HIS 307 HB3 -0.00 0.15 -0.13 -0.04 3.20 3.17 3ma2B1 HIS 307 HD2 -0.17 -0.07 -0.06 -0.04 6.97 6.63 3ma2B1 HIS 307 HE1 -0.04 0.08 -0.04 -0.04 7.75 7.70 3ma2B1 PRO 308 HA -0.69 0.11 0.17 -0.51 4.44 3.52 3ma2B1 PRO 308 HB2 -0.49 -0.01 0.09 -0.04 2.28 1.83 3ma2B1 PRO 308 HB3 -0.42 0.09 0.02 -0.04 2.02 1.67 3ma2B1 PRO 308 HG2 -0.04 0.01 0.08 -0.04 2.03 2.04 3ma2B1 PRO 308 HG3 -0.42 0.10 0.03 -0.04 2.03 1.70 3ma2B1 PRO 308 HD2 -0.01 0.10 0.19 -0.04 3.68 3.91 3ma2B1 PRO 308 HD3 -0.08 0.20 0.16 -0.04 3.65 3.89 3ma2B1 GLN 309 H -0.57 0.13 -0.11 -0.55 8.47 7.38 3ma2B1 GLN 309 HA -1.38 0.10 0.24 -0.75 4.36 2.56 3ma2B1 GLN 309 HB2 -0.69 0.00 0.08 -0.04 2.15 1.51 3ma2B1 GLN 309 HB3 -0.31 -0.04 0.07 -0.04 2.02 1.70 3ma2B1 GLN 309 HG2 -0.11 0.02 -0.02 -0.04 2.40 2.25 3ma2B1 GLN 309 HG3 -0.21 0.03 -0.30 -0.04 2.39 1.87 3ma2B1 GLN 309 HE21 -0.06 0.46 0.11 -0.04 6.97 7.43 3ma2B1 GLN 309 HE22 -0.12 -0.08 0.10 -0.04 7.69 7.55 3ma2B1 THR 310 H -0.70 0.12 -0.31 -0.55 8.28 6.85 3ma2B1 THR 310 HA -0.19 0.10 0.50 -0.75 4.39 4.05 3ma2B1 THR 310 HB -1.08 -0.10 0.08 -0.04 4.32 3.18 3ma2B1 THR 310 HG23 -0.29 0.04 0.05 -0.04 1.22 0.98 3ma2B1 ALA 311 H -0.26 0.55 0.02 -0.55 8.40 8.17 3ma2B1 ALA 311 HA 0.00 0.05 0.37 -0.75 4.34 4.01 3ma2B1 ALA 311 HB3 0.03 0.01 0.02 -0.04 1.41 1.42 3ma2B1 PHE 312 H 0.02 0.53 -0.25 -0.55 8.34 8.08 3ma2B1 PHE 312 HA 0.12 0.02 0.44 -0.75 4.62 4.45 3ma2B1 PHE 312 HB2 -0.04 -0.04 0.00 -0.04 3.15 3.02 3ma2B1 PHE 312 HB3 -0.16 0.12 0.05 -0.04 3.06 3.03 3ma2B1 PHE 312 HD2 0.32 -0.00 -0.30 -0.04 7.28 7.26 3ma2B1 PHE 312 HE2 0.23 0.06 -0.14 -0.04 7.38 7.50 3ma2B1 PHE 312 HZ 0.19 0.13 -0.06 -0.04 7.32 7.55 3ma2B1 CYS 313 H 0.07 0.39 -0.11 -0.55 8.50 8.30 3ma2B1 CYS 313 HA 0.16 0.05 0.22 -0.75 4.58 4.25 3ma2B1 CYS 313 HB2 0.01 -0.00 0.09 -0.04 2.97 3.03 3ma2B1 CYS 313 HB3 0.05 -0.06 0.04 -0.04 2.97 2.96 3ma2B1 ASN 314 H -0.01 0.47 -0.24 -0.55 8.53 8.20 3ma2B1 ASN 314 HA -0.00 0.03 0.51 -0.75 4.76 4.54 3ma2B1 ASN 314 HB2 -0.00 0.03 0.02 -0.04 2.88 2.89 3ma2B1 ASN 314 HB3 0.00 -0.09 0.02 -0.04 2.79 2.69 3ma2B1 ASN 314 HD21 -0.02 -0.08 -0.04 -0.04 7.03 6.85 3ma2B1 ASN 314 HD22 -0.01 -0.03 -0.10 -0.04 7.74 7.56 3ma2B1 SER 315 H -0.04 0.38 -0.29 -0.55 8.46 7.96 3ma2B1 SER 315 HA -0.01 0.00 0.62 -0.75 4.49 4.34 3ma2B1 SER 315 HB2 -0.09 0.01 -0.07 -0.04 3.95 3.76 3ma2B1 SER 315 HB3 -0.03 0.17 0.13 -0.04 3.93 4.16 3ma2B1 ASP 316 H -0.03 0.15 0.38 -0.55 8.40 8.36 3ma2B1 ASP 316 HA -0.06 0.19 0.82 -0.75 4.63 4.83 3ma2B1 ASP 316 HB2 -0.03 -0.09 0.16 -0.04 2.71 2.71 3ma2B1 ASP 316 HB3 -0.03 0.00 0.08 -0.04 2.70 2.70 3ma2B1 LEU 317 H -0.05 0.38 0.19 -0.55 8.37 8.34 3ma2B1 LEU 317 HA -0.13 0.36 0.90 -0.75 4.35 4.72 3ma2B1 LEU 317 HB2 -0.05 -0.11 0.01 -0.04 1.64 1.46 3ma2B1 LEU 317 HB3 -0.08 -0.02 -0.09 -0.04 1.64 1.41 3ma2B1 LEU 317 HG -0.12 0.01 0.04 -0.04 1.64 1.53 3ma2B1 LEU 317 HD13 -0.09 0.00 0.03 -0.04 0.93 0.83 3ma2B1 LEU 317 HD23 -0.04 -0.03 -0.10 -0.04 0.89 0.69 3ma2B1 VAL 318 H -0.13 0.55 0.29 -0.55 8.24 8.39 3ma2B1 VAL 318 HA 0.00 0.31 0.99 -0.75 4.13 4.69 3ma2B1 VAL 318 HB -0.00 -0.08 0.04 -0.04 2.12 2.04 3ma2B1 VAL 318 HG13 0.34 -0.02 -0.18 -0.04 0.97 1.07 3ma2B1 VAL 318 HG23 -0.22 0.01 -0.23 -0.04 0.95 0.47 3ma2B1 ILE 319 H 0.00 0.59 0.36 -0.55 8.25 8.65 3ma2B1 ILE 319 HA -0.22 0.09 1.08 -0.75 4.18 4.37 3ma2B1 ILE 319 HB -0.18 0.16 0.18 -0.04 1.89 2.01 3ma2B1 ILE 319 HG12 -0.08 0.07 -0.05 -0.04 1.49 1.39 3ma2B1 ILE 319 HG13 -0.10 -0.06 -0.33 -0.04 1.21 0.68 3ma2B1 ILE 319 HG23 -0.16 -0.04 -0.13 -0.04 0.93 0.57 3ma2B1 ILE 319 HD13 -0.14 -0.00 -0.16 -0.04 0.88 0.54 3ma2B1 ARG 320 H -0.30 0.49 0.38 -0.55 8.46 8.47 3ma2B1 ARG 320 HA -0.05 0.41 1.13 -0.75 4.34 5.08 3ma2B1 ARG 320 HB2 -0.29 0.00 0.02 -0.04 1.90 1.58 3ma2B1 ARG 320 HB3 -0.35 -0.07 0.14 -0.04 1.80 1.48 3ma2B1 ARG 320 HG2 -0.24 -0.03 -0.20 -0.04 1.67 1.16 3ma2B1 ARG 320 HG3 -0.12 0.07 0.07 -0.04 1.67 1.65 3ma2B1 ARG 320 HD2 -0.44 -0.06 -0.10 -0.04 3.22 2.58 3ma2B1 ARG 320 HD3 -0.67 -0.03 -0.14 -0.04 3.22 2.35 3ma2B1 ALA 321 H 0.00 0.51 0.40 -0.55 8.40 8.76 3ma2B1 ALA 321 HA -0.12 0.18 0.94 -0.75 4.34 4.58 3ma2B1 ALA 321 HB3 -0.22 0.01 -0.30 -0.04 1.41 0.86 3ma2B1 LYS 322 H -0.10 0.63 0.30 -0.55 8.42 8.70 3ma2B1 LYS 322 HA 0.19 0.29 1.01 -0.75 4.32 5.04 3ma2B1 LYS 322 HB2 -0.02 -0.11 0.03 -0.04 1.87 1.72 3ma2B1 LYS 322 HB3 0.07 0.28 -0.03 -0.04 1.79 2.07 3ma2B1 LYS 322 HG2 0.08 0.13 -0.38 -0.04 1.46 1.25 3ma2B1 LYS 322 HG3 0.01 -0.16 -0.19 -0.04 1.46 1.08 3ma2B1 LYS 322 HD2 0.03 0.04 -0.11 -0.04 1.69 1.61 3ma2B1 LYS 322 HD3 0.02 0.02 -0.07 -0.04 1.68 1.61 3ma2B1 LYS 322 HE2 -0.04 -0.00 -0.08 -0.04 2.99 2.83 3ma2B1 LYS 322 HE3 -0.03 -0.02 -0.06 -0.04 2.99 2.83 3ma2B1 PHE 323 H 0.27 0.23 0.12 -0.55 8.34 8.40 3ma2B1 PHE 323 HA -0.15 0.15 0.55 -0.75 4.62 4.42 3ma2B1 PHE 323 HB2 -0.26 -0.05 0.02 -0.04 3.15 2.83 3ma2B1 PHE 323 HB3 -0.22 0.10 -0.18 -0.04 3.06 2.72 3ma2B1 PHE 323 HD2 -0.52 0.04 -0.14 -0.04 7.28 6.63 3ma2B1 PHE 323 HE2 -0.68 -0.01 -0.20 -0.04 7.38 6.44 3ma2B1 PHE 323 HZ -0.54 -0.01 -0.22 -0.04 7.32 6.52 3ma2B1 VAL 324 H -0.02 0.87 0.29 -0.55 8.24 8.84 3ma2B1 VAL 324 HA 0.06 0.03 0.78 -0.75 4.13 4.24 3ma2B1 VAL 324 HB -0.05 0.05 0.05 -0.04 2.12 2.13 3ma2B1 VAL 324 HG13 -0.00 -0.02 -0.09 -0.04 0.97 0.81 3ma2B1 VAL 324 HG23 -0.06 0.01 -0.23 -0.04 0.95 0.64 3ma2B1 GLY 325 H 0.11 0.09 0.05 -0.55 8.43 8.13 3ma2B1 GLY 325 HA2 0.08 -0.07 0.36 -0.51 4.01 3.88 3ma2B1 GLY 325 HA3 0.06 0.11 0.28 -0.51 4.01 3.95 3ma2B1 THR 326 H 0.05 0.01 0.14 -0.55 8.28 7.93 3ma2B1 THR 326 HA 0.08 0.08 0.44 -0.75 4.39 4.23 3ma2B1 THR 326 HB -0.01 0.09 0.11 -0.04 4.32 4.47 3ma2B1 THR 326 HG23 0.04 -0.02 0.05 -0.04 1.22 1.25 3ma2B1 PRO 327 HA -0.18 0.18 0.70 -0.51 4.44 4.63 3ma2B1 PRO 327 HB2 -0.57 0.02 -0.17 -0.04 2.28 1.52 3ma2B1 PRO 327 HB3 -1.42 -0.02 -0.15 -0.04 2.02 0.38 3ma2B1 PRO 327 HG2 -0.36 -0.02 -0.05 -0.04 2.03 1.56 3ma2B1 PRO 327 HG3 -0.86 0.04 -0.02 -0.04 2.03 1.15 3ma2B1 PRO 327 HD2 -0.07 0.04 0.21 -0.04 3.68 3.81 3ma2B1 PRO 327 HD3 -0.01 0.17 0.14 -0.04 3.65 3.91 3ma2B1 GLU 328 H -0.15 0.45 0.34 -0.55 8.60 8.69 3ma2B1 GLU 328 HA -0.08 0.11 0.75 -0.75 4.29 4.33 3ma2B1 GLU 328 HB2 -0.11 -0.07 0.13 -0.04 2.09 2.00 3ma2B1 GLU 328 HB3 -0.07 -0.01 -0.07 -0.04 1.99 1.80 3ma2B1 VAL 329 H -0.06 0.21 0.16 -0.55 8.24 8.00 3ma2B1 VAL 329 HA -0.07 0.25 1.19 -0.75 4.13 4.75 3ma2B1 VAL 329 HB -0.04 -0.04 0.08 -0.04 2.12 2.08 3ma2B1 VAL 329 HG13 -0.03 -0.01 -0.30 -0.04 0.97 0.58 3ma2B1 VAL 329 HG23 -0.10 0.03 -0.14 -0.04 0.95 0.70 3ma2B1 ASN 330 H 0.01 0.82 0.29 -0.55 8.53 9.10 3ma2B1 ASN 330 HA 0.00 0.09 0.75 -0.75 4.76 4.85 3ma2B1 ASN 330 HB2 0.02 0.09 0.05 -0.04 2.88 3.00 3ma2B1 ASN 330 HB3 0.07 0.04 0.24 -0.04 2.79 3.10 3ma2B1 ASN 330 HD21 0.01 0.04 -0.04 -0.04 7.03 7.00 3ma2B1 ASN 330 HD22 0.02 0.08 -0.02 -0.04 7.74 7.77 3ma2B1 GLN 331 H 0.00 0.28 0.17 -0.55 8.47 8.38 3ma2B1 GLN 331 HA 0.01 0.10 0.39 -0.75 4.36 4.11 3ma2B1 GLN 331 HB2 0.00 0.01 0.11 -0.04 2.15 2.23 3ma2B1 GLN 331 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 3ma2B1 GLN 331 HG2 -0.00 0.08 0.03 -0.04 2.40 2.46 3ma2B1 GLN 331 HG3 0.00 0.03 0.03 -0.04 2.39 2.41 3ma2B1 GLN 331 HE21 0.01 0.02 -0.05 -0.04 6.97 6.91 3ma2B1 GLN 331 HE22 -0.00 0.04 -0.03 -0.04 7.69 7.66 3ma2B1 THR 332 H 0.02 0.02 -0.25 -0.55 8.28 7.51 3ma2B1 THR 332 HA 0.02 0.19 0.43 -0.75 4.39 4.27 3ma2B1 THR 332 HB 0.01 0.06 0.08 -0.04 4.32 4.43 3ma2B1 THR 332 HG23 0.01 -0.00 0.01 -0.04 1.22 1.19 3ma2B1 THR 333 H 0.06 0.06 -0.23 -0.55 8.28 7.62 3ma2B1 THR 333 HA 0.08 0.28 0.95 -0.75 4.39 4.95 3ma2B1 THR 333 HB 0.20 0.04 0.03 -0.04 4.32 4.55 3ma2B1 THR 333 HG23 0.04 -0.01 -0.13 -0.04 1.22 1.08 3ma2B1 LEU 334 H 0.05 0.13 -0.06 -0.55 8.37 7.93 3ma2B1 LEU 334 HA -0.01 0.04 0.32 -0.75 4.35 3.95 3ma2B1 LEU 334 HB2 -0.02 0.22 -0.06 -0.04 1.64 1.74 3ma2B1 LEU 334 HB3 -0.07 -0.15 0.21 -0.04 1.64 1.59 3ma2B1 LEU 334 HG 0.02 0.02 -0.30 -0.04 1.64 1.34 3ma2B1 LEU 334 HD13 0.00 -0.00 -0.06 -0.04 0.93 0.83 3ma2B1 LEU 334 HD23 0.00 -0.01 0.01 -0.04 0.89 0.84 3ma2B1 TYR 335 H 0.12 0.24 0.02 -0.55 8.29 8.13 3ma2B1 TYR 335 HA 0.04 0.13 0.70 -0.75 4.56 4.68 3ma2B1 TYR 335 HB2 0.05 -0.10 -0.04 -0.04 3.06 2.93 3ma2B1 TYR 335 HB3 0.11 0.07 -0.07 -0.04 2.98 3.05 3ma2B1 TYR 335 HD2 0.07 0.04 -0.27 -0.04 7.15 6.95 3ma2B1 TYR 335 HE2 0.16 0.01 -0.08 -0.04 6.85 6.90 3ma2B1 GLN 336 H -0.00 0.62 0.16 -0.55 8.47 8.70 3ma2B1 GLN 336 HA -0.11 0.15 0.95 -0.75 4.36 4.60 3ma2B1 GLN 336 HB2 -0.17 0.00 -0.02 -0.04 2.15 1.92 3ma2B1 GLN 336 HB3 -0.43 0.01 -0.10 -0.04 2.02 1.46 3ma2B1 GLN 336 HG2 -0.23 -0.05 -0.08 -0.04 2.40 2.00 3ma2B1 GLN 336 HG3 -0.18 -0.07 -0.16 -0.04 2.39 1.93 3ma2B1 GLN 336 HE21 -1.36 -0.03 -0.21 -0.04 6.97 5.33 3ma2B1 GLN 336 HE22 -0.36 0.34 -0.10 -0.04 7.69 7.52 3ma2B1 ARG 337 H -0.21 0.59 0.27 -0.55 8.46 8.56 3ma2B1 ARG 337 HA -0.24 0.30 0.66 -0.75 4.34 4.30 3ma2B1 ARG 337 HB2 -0.73 0.03 0.01 -0.04 1.90 1.17 3ma2B1 ARG 337 HB3 -0.86 -0.01 -0.05 -0.04 1.80 0.84 3ma2B1 ARG 337 HG2 -0.23 -0.04 -0.05 -0.04 1.67 1.31 3ma2B1 ARG 337 HG3 -0.24 -0.08 0.20 -0.04 1.67 1.51 3ma2B1 ARG 337 HD2 -0.59 0.07 -0.15 -0.04 3.22 2.50 3ma2B1 ARG 337 HD3 -0.78 -0.01 -0.08 -0.04 3.22 2.31 3ma2B1 TYR 338 H 0.12 0.73 0.32 -0.55 8.29 8.91 3ma2B1 TYR 338 HA 0.03 0.13 0.81 -0.75 4.56 4.77 3ma2B1 TYR 338 HB2 0.01 -0.06 0.06 -0.04 3.06 3.03 3ma2B1 TYR 338 HB3 0.11 0.10 -0.12 -0.04 2.98 3.04 3ma2B1 TYR 338 HD2 0.09 0.15 -0.08 -0.04 7.15 7.26 3ma2B1 TYR 338 HE2 0.00 0.04 -0.05 -0.04 6.85 6.80 3ma2B1 GLU 339 H 0.11 0.26 0.16 -0.55 8.60 8.58 3ma2B1 GLU 339 HA -0.30 0.25 0.98 -0.75 4.29 4.47 3ma2B1 GLU 339 HB2 0.03 -0.07 0.17 -0.04 2.09 2.18 3ma2B1 GLU 339 HB3 -0.03 0.18 0.26 -0.04 1.99 2.36 3ma2B1 GLU 339 HG2 -0.25 0.02 -0.14 -0.04 2.34 1.92 3ma2B1 GLU 339 HG3 -0.61 0.10 0.17 -0.04 2.34 1.95 3ma2B1 ILE 340 H -0.36 0.78 0.16 -0.55 8.25 8.28 3ma2B1 ILE 340 HA -0.28 0.19 1.04 -0.75 4.18 4.38 3ma2B1 ILE 340 HB -0.40 -0.04 -0.21 -0.04 1.89 1.21 3ma2B1 ILE 340 HG12 -0.26 -0.06 -0.58 -0.04 1.49 0.55 3ma2B1 ILE 340 HG13 -0.26 0.12 -0.42 -0.04 1.21 0.62 3ma2B1 ILE 340 HG23 -0.78 -0.02 -0.43 -0.04 0.93 -0.34 3ma2B1 ILE 340 HD13 -0.24 -0.03 -0.34 -0.04 0.88 0.23 3ma2B1 LYS 341 H -0.20 0.52 0.18 -0.55 8.42 8.37 3ma2B1 LYS 341 HA -0.15 0.17 0.76 -0.75 4.32 4.35 3ma2B1 LYS 341 HB2 -0.10 0.00 -0.11 -0.04 1.87 1.62 3ma2B1 LYS 341 HB3 -0.09 -0.06 0.14 -0.04 1.79 1.75 3ma2B1 LYS 341 HG2 -0.06 -0.05 -0.05 -0.04 1.46 1.26 3ma2B1 LYS 341 HG3 -0.07 -0.03 -0.14 -0.04 1.46 1.18 3ma2B1 LYS 341 HD2 -0.10 0.17 -0.02 -0.04 1.69 1.71 3ma2B1 LYS 341 HD3 -0.10 0.01 0.04 -0.04 1.68 1.59 3ma2B1 LYS 341 HE2 -0.05 -0.07 -0.03 -0.04 2.99 2.80 3ma2B1 LYS 341 HE3 -0.06 -0.03 -0.04 -0.04 2.99 2.82 3ma2B1 MET 342 H -0.14 0.30 0.10 -0.55 8.47 8.18 3ma2B1 MET 342 HA -0.16 0.06 0.65 -0.75 4.52 4.32 3ma2B1 MET 342 HB2 -0.15 0.12 0.10 -0.04 2.15 2.19 3ma2B1 MET 342 HB3 -0.12 0.06 0.10 -0.04 2.03 2.03 3ma2B1 MET 342 HG2 -0.16 -0.06 -0.22 -0.04 2.63 2.15 3ma2B1 MET 342 HG3 -0.17 0.02 0.06 -0.04 2.56 2.43 3ma2B1 MET 342 HE3 -0.10 0.01 -0.19 -0.04 2.10 1.77 3ma2B1 THR 343 H -0.17 0.66 0.45 -0.55 8.28 8.68 3ma2B1 THR 343 HA -0.11 0.23 0.94 -0.75 4.39 4.69 3ma2B1 THR 343 HB -0.13 -0.04 0.05 -0.04 4.32 4.16 3ma2B1 THR 343 HG23 -0.08 0.03 -0.15 -0.04 1.22 0.97 3ma2B1 LYS 344 H -0.25 0.34 0.35 -0.55 8.42 8.31 3ma2B1 LYS 344 HA -0.22 0.18 0.74 -0.75 4.32 4.25 3ma2B1 LYS 344 HB2 -0.37 -0.09 -0.31 -0.04 1.87 1.07 3ma2B1 LYS 344 HB3 -0.86 -0.07 -0.07 -0.04 1.79 0.75 3ma2B1 LYS 344 HG2 -0.21 -0.04 -0.05 -0.04 1.46 1.12 3ma2B1 LYS 344 HG3 -0.28 0.06 0.07 -0.04 1.46 1.27 3ma2B1 LYS 344 HD2 -0.07 -0.02 0.08 -0.04 1.69 1.63 3ma2B1 LYS 344 HD3 -0.15 0.42 0.10 -0.04 1.68 2.01 3ma2B1 LYS 344 HE2 -0.13 -0.04 -0.06 -0.04 2.99 2.71 3ma2B1 LYS 344 HE3 -0.05 -0.04 -0.04 -0.04 2.99 2.83 3ma2B1 MET 345 H -0.21 0.24 0.14 -0.55 8.47 8.10 3ma2B1 MET 345 HA -0.34 0.18 1.05 -0.75 4.52 4.65 3ma2B1 MET 345 HB2 -0.26 0.01 -0.07 -0.04 2.15 1.79 3ma2B1 MET 345 HB3 -0.23 -0.01 0.03 -0.04 2.03 1.77 3ma2B1 MET 345 HG2 -1.11 -0.07 -0.42 -0.04 2.63 0.99 3ma2B1 MET 345 HG3 -0.41 0.12 0.01 -0.04 2.56 2.25 3ma2B1 MET 345 HE3 -0.18 -0.00 -0.19 -0.04 2.10 1.69 3ma2B1 TYR 346 H -0.12 0.85 0.42 -0.55 8.29 8.88 3ma2B1 TYR 346 HA 0.24 0.20 1.00 -0.75 4.56 5.25 3ma2B1 TYR 346 HB2 0.30 -0.05 -0.04 -0.04 3.06 3.22 3ma2B1 TYR 346 HB3 0.49 0.29 0.12 -0.04 2.98 3.83 3ma2B1 TYR 346 HD2 0.14 0.07 -0.18 -0.04 7.15 7.13 3ma2B1 TYR 346 HE2 -0.13 -0.03 -0.17 -0.04 6.85 6.48 3ma2B1 LYS 347 H -0.13 0.34 0.32 -0.55 8.42 8.40 3ma2B1 LYS 347 HA 0.03 0.11 0.62 -0.75 4.32 4.33 3ma2B1 LYS 347 HB2 -0.43 0.06 -0.20 -0.04 1.87 1.26 3ma2B1 LYS 347 HB3 -0.28 -0.12 -0.10 -0.04 1.79 1.25 3ma2B1 LYS 347 HG2 -0.13 0.07 -0.08 -0.04 1.46 1.27 3ma2B1 LYS 347 HG3 -0.05 -0.03 0.07 -0.04 1.46 1.41 3ma2B1 LYS 347 HD2 -0.79 -0.05 -0.09 -0.04 1.69 0.73 3ma2B1 LYS 347 HD3 -0.39 0.02 -0.22 -0.04 1.68 1.05 3ma2B1 LYS 347 HE2 -0.08 -0.03 0.05 -0.04 2.99 2.89 3ma2B1 LYS 347 HE3 -0.03 -0.13 0.02 -0.04 2.99 2.81 3ma2B1 GLY 348 H -0.11 0.14 0.16 -0.55 8.43 8.07 3ma2B1 GLY 348 HA2 -0.11 0.16 0.42 -0.51 4.01 3.97 3ma2B1 GLY 348 HA3 -0.22 0.13 1.02 -0.51 4.01 4.43 3ma2B1 PHE 349 H -0.75 0.04 -0.06 -0.55 8.34 7.01 3ma2B1 PHE 349 HA -0.01 0.11 0.35 -0.75 4.62 4.32 3ma2B1 PHE 349 HB2 0.01 0.02 0.05 -0.04 3.15 3.20 3ma2B1 PHE 349 HB3 0.00 0.03 0.06 -0.04 3.06 3.11 3ma2B1 PHE 349 HD2 0.01 -0.01 -0.00 -0.04 7.28 7.25 3ma2B1 PHE 349 HE2 0.04 0.08 -0.10 -0.04 7.38 7.35 3ma2B1 PHE 349 HZ 0.04 0.22 -0.08 -0.04 7.32 7.47 3ma2B1 ASP 357 HA -0.04 -0.04 0.18 -0.75 4.63 3.97 3ma2B1 ASP 357 HB2 -0.04 0.00 0.08 -0.04 2.71 2.71 3ma2B1 ASP 357 HB3 -0.07 -0.06 0.14 -0.04 2.70 2.66 3ma2B1 ILE 358 H -0.08 0.06 0.09 -0.55 8.25 7.77 3ma2B1 ILE 358 HA -0.04 0.02 0.59 -0.75 4.18 3.99 3ma2B1 ILE 358 HB -0.10 -0.03 0.16 -0.04 1.89 1.88 3ma2B1 ILE 358 HG12 -0.02 0.01 0.06 -0.04 1.49 1.49 3ma2B1 ILE 358 HG13 -0.04 0.00 0.01 -0.04 1.21 1.14 3ma2B1 ILE 358 HG23 -0.04 -0.02 -0.06 -0.04 0.93 0.77 3ma2B1 ILE 358 HD13 -0.08 -0.00 0.03 -0.04 0.88 0.79 3ma2B1 ARG 359 H -0.05 0.08 0.26 -0.55 8.46 8.19 3ma2B1 ARG 359 HA -0.27 0.37 0.92 -0.75 4.34 4.61 3ma2B1 PHE 360 H 0.00 0.11 0.12 -0.55 8.34 8.02 3ma2B1 PHE 360 HA -0.15 0.39 1.12 -0.75 4.62 5.24 3ma2B1 PHE 360 HB2 -0.01 -0.08 0.02 -0.04 3.15 3.05 3ma2B1 PHE 360 HB3 -0.44 0.02 -0.03 -0.04 3.06 2.57 3ma2B1 PHE 360 HD2 -0.08 0.01 -0.21 -0.04 7.28 6.96 3ma2B1 PHE 360 HE2 -0.04 -0.01 -0.04 -0.04 7.38 7.24 3ma2B1 PHE 360 HZ -0.03 -0.02 -0.02 -0.04 7.32 7.21 3ma2B1 VAL 361 H -0.01 0.62 0.33 -0.55 8.24 8.64 3ma2B1 VAL 361 HA 0.06 0.30 0.78 -0.75 4.13 4.52 3ma2B1 VAL 361 HB -0.09 0.01 -0.21 -0.04 2.12 1.79 3ma2B1 VAL 361 HG13 -0.01 0.00 -0.15 -0.04 0.97 0.78 3ma2B1 VAL 361 HG23 0.01 0.01 -0.26 -0.04 0.95 0.67 3ma2B1 TYR 362 H 0.09 0.65 0.42 -0.55 8.29 8.90 3ma2B1 TYR 362 HA 0.02 0.31 0.95 -0.75 4.56 5.08 3ma2B1 TYR 362 HB2 -0.90 -0.01 -0.00 -0.04 3.06 2.11 3ma2B1 TYR 362 HB3 -0.26 0.00 -0.05 -0.04 2.98 2.64 3ma2B1 TYR 362 HD2 -0.11 0.10 -0.12 -0.04 7.15 6.97 3ma2B1 TYR 362 HE2 -0.09 -0.02 -0.10 -0.04 6.85 6.59 3ma2B1 THR 363 H 0.23 0.60 0.41 -0.55 8.28 8.98 3ma2B1 THR 363 HA 0.26 0.24 0.90 -0.75 4.39 5.04 3ma2B1 THR 363 HB 0.22 -0.01 -0.27 -0.04 4.32 4.22 3ma2B1 THR 363 HG23 0.18 0.08 -0.06 -0.04 1.22 1.39 3ma2B1 PRO 364 HA -0.71 0.20 0.67 -0.51 4.44 4.10 3ma2B1 PRO 364 HB2 -0.03 -0.11 -0.11 -0.04 2.28 1.99 3ma2B1 PRO 364 HB3 -0.19 0.03 0.15 -0.04 2.02 1.97 3ma2B1 PRO 364 HG2 0.03 0.23 0.08 -0.04 2.03 2.33 3ma2B1 PRO 364 HG3 -0.15 0.02 0.11 -0.04 2.03 1.98 3ma2B1 PRO 364 HD2 0.12 0.15 0.18 -0.04 3.68 4.08 3ma2B1 PRO 364 HD3 0.25 0.14 0.21 -0.04 3.65 4.20 3ma2B1 ALA 365 H -0.22 0.64 0.03 -0.55 8.40 8.30 3ma2B1 ALA 365 HA -0.09 0.13 0.40 -0.75 4.34 4.02 3ma2B1 ALA 365 HB3 -0.03 -0.01 -0.15 -0.04 1.41 1.17 3ma2B1 MET 366 H 0.02 0.17 -0.21 -0.55 8.47 7.90 3ma2B1 MET 366 HA 0.17 0.22 0.80 -0.75 4.52 4.95 3ma2B1 MET 366 HB2 0.02 0.02 0.06 -0.04 2.15 2.22 3ma2B1 MET 366 HB3 0.03 -0.08 -0.02 -0.04 2.03 1.93 3ma2B1 MET 366 HG2 0.03 0.04 -0.04 -0.04 2.63 2.61 3ma2B1 MET 366 HG3 0.04 -0.00 -0.27 -0.04 2.56 2.28 3ma2B1 MET 366 HE3 0.01 0.01 -0.04 -0.04 2.10 2.04 3ma2B1 GLU 367 H 0.05 0.23 0.09 -0.55 8.60 8.42 3ma2B1 GLU 367 HA 0.22 0.16 0.46 -0.75 4.29 4.38 3ma2B1 GLU 367 HB2 -0.36 0.01 0.09 -0.04 2.09 1.79 3ma2B1 GLU 367 HB3 -0.11 0.01 0.01 -0.04 1.99 1.86 3ma2B1 GLU 367 HG2 0.04 0.00 0.03 -0.04 2.34 2.37 3ma2B1 GLU 367 HG3 0.17 0.26 0.06 -0.04 2.34 2.78 3ma2B1 SER 368 H 0.00 0.04 -0.15 -0.55 8.46 7.80 3ma2B1 SER 368 HA 0.01 0.24 0.45 -0.75 4.49 4.44 3ma2B1 SER 368 HB2 0.00 0.09 0.11 -0.04 3.95 4.11 3ma2B1 SER 368 HB3 -0.01 -0.05 0.09 -0.04 3.93 3.92 3ma2B1 VAL 369 H 0.04 0.14 -0.63 -0.55 8.24 7.24 3ma2B1 VAL 369 HA 0.03 0.21 0.79 -0.75 4.13 4.40 3ma2B1 VAL 369 HB -0.00 -0.05 0.08 -0.04 2.12 2.10 3ma2B1 VAL 369 HG13 -0.01 0.01 0.15 -0.04 0.97 1.08 3ma2B1 VAL 369 HG23 0.01 -0.02 -0.12 -0.04 0.95 0.78 3ma2B1 CYS 370 H 0.07 0.59 -0.33 -0.55 8.50 8.29 3ma2B1 CYS 370 HA 0.09 0.10 0.29 -0.75 4.58 4.31 3ma2B1 CYS 370 HB2 0.08 0.22 0.01 -0.04 2.97 3.24 3ma2B1 CYS 370 HB3 0.09 -0.20 0.14 -0.04 2.97 2.96 3ma2B1 GLY 371 H 0.12 0.34 -0.30 -0.55 8.43 8.04 3ma2B1 GLY 371 HA2 0.10 0.03 0.43 -0.51 4.01 4.06 3ma2B1 GLY 371 HA3 0.19 0.07 -0.17 -0.51 4.01 3.59 3ma2B1 TYR 372 H 0.21 0.16 0.03 -0.55 8.29 8.14 3ma2B1 TYR 372 HA 0.14 0.13 0.65 -0.75 4.56 4.73 3ma2B1 TYR 372 HB2 0.06 0.06 -0.47 -0.04 3.06 2.66 3ma2B1 TYR 372 HB3 0.05 -0.01 -0.11 -0.04 2.98 2.87 3ma2B1 TYR 372 HD2 -0.14 0.04 -0.19 -0.04 7.15 6.82 3ma2B1 TYR 372 HE2 -0.47 0.02 -0.16 -0.04 6.85 6.20 3ma2B1 PHE 373 H -0.15 0.21 -0.01 -0.55 8.34 7.83 3ma2B1 PHE 373 HA -0.11 0.21 0.92 -0.75 4.62 4.89 3ma2B1 PHE 373 HB2 -0.15 -0.01 0.05 -0.04 3.15 3.00 3ma2B1 PHE 373 HB3 -0.12 0.04 -0.07 -0.04 3.06 2.86 3ma2B1 PHE 373 HD2 -0.03 0.07 -0.29 -0.04 7.28 6.99 3ma2B1 PHE 373 HE2 -0.02 -0.07 -0.25 -0.04 7.38 7.00 3ma2B1 PHE 373 HZ -0.02 0.24 -0.01 -0.04 7.32 7.48 3ma2B1 HIS 374 H -0.14 0.19 -0.03 -0.55 8.41 7.88 3ma2B1 HIS 374 HA -0.71 -0.01 0.16 -0.75 4.63 3.32 3ma2B1 HIS 374 HB2 -0.72 0.03 -0.01 -0.04 3.26 2.52 3ma2B1 HIS 374 HB3 -0.24 0.06 -0.05 -0.04 3.20 2.93 3ma2B1 HIS 374 HD2 -0.30 0.22 -0.07 -0.04 6.97 6.78 3ma2B1 HIS 374 HE1 -2.93 -0.00 -0.12 -0.04 7.75 4.65 3ma2B1 ARG 375 H -0.54 0.06 0.16 -0.55 8.46 7.59 3ma2B1 ARG 375 HA -0.11 0.22 0.77 -0.75 4.34 4.46 3ma2B1 ARG 375 HB2 -0.15 -0.02 0.06 -0.04 1.90 1.75 3ma2B1 ARG 375 HB3 -0.08 -0.04 0.12 -0.04 1.80 1.76 3ma2B1 ARG 375 HG2 -0.12 0.22 -0.05 -0.04 1.67 1.68 3ma2B1 ARG 375 HG3 -0.06 -0.05 -0.01 -0.04 1.67 1.51 3ma2B1 ARG 375 HD2 -0.03 0.16 -0.27 -0.04 3.22 3.03 3ma2B1 ARG 375 HD3 -0.02 -0.02 -0.14 -0.04 3.22 3.00 3ma2B1 SER 376 H -1.18 0.07 -0.01 -0.55 8.46 6.79 3ma2B1 SER 376 HA -0.22 0.19 0.94 -0.75 4.49 4.65 3ma2B1 SER 376 HB2 0.02 0.04 0.07 -0.04 3.95 4.03 3ma2B1 SER 376 HB3 -0.19 0.00 0.05 -0.04 3.93 3.75 3ma2B1 HIS 377 H -0.67 0.13 0.00 -0.55 8.41 7.33 3ma2B1 HIS 377 HA 0.10 0.25 0.53 -0.75 4.63 4.76 3ma2B1 HIS 377 HB2 0.05 -0.03 0.18 -0.04 3.26 3.42 3ma2B1 HIS 377 HB3 0.04 0.10 -0.10 -0.04 3.20 3.19 3ma2B1 HIS 377 HD2 -0.01 0.10 -0.19 -0.04 6.97 6.83 3ma2B1 HIS 377 HE1 0.02 -0.01 -0.04 -0.04 7.75 7.68 3ma2B1 ASN 378 H -0.04 0.11 -0.02 -0.55 8.53 8.02 3ma2B1 ASN 378 HA 0.08 0.15 0.87 -0.75 4.76 5.10 3ma2B1 ASN 378 HB2 0.00 -0.00 0.17 -0.04 2.88 3.00 3ma2B1 ASN 378 HB3 0.05 -0.04 0.07 -0.04 2.79 2.83 3ma2B1 ASN 378 HD21 -0.06 0.06 -0.03 -0.04 7.03 6.95 3ma2B1 ASN 378 HD22 -0.27 -0.11 -0.06 -0.04 7.74 7.25 3ma2B1 ARG 379 H 0.10 0.22 -0.02 -0.55 8.46 8.22 3ma2B1 ARG 379 HA 0.13 0.27 0.34 -0.75 4.34 4.31 3ma2B1 ARG 379 HB2 0.08 0.01 0.12 -0.04 1.90 2.06 3ma2B1 ARG 379 HB3 0.06 -0.07 0.08 -0.04 1.80 1.83 3ma2B1 ARG 379 HG2 0.04 -0.00 -0.16 -0.04 1.67 1.50 3ma2B1 ARG 379 HG3 0.06 0.11 -0.02 -0.04 1.67 1.78 3ma2B1 ARG 379 HD2 0.04 -0.02 -0.01 -0.04 3.22 3.19 3ma2B1 ARG 379 HD3 0.02 0.02 -0.04 -0.04 3.22 3.18 3ma2B1 SER 380 H 0.07 -0.01 -0.25 -0.55 8.46 7.72 3ma2B1 SER 380 HA 0.05 0.11 0.30 -0.75 4.49 4.20 3ma2B1 SER 380 HB2 0.05 -0.06 0.00 -0.04 3.95 3.90 3ma2B1 SER 380 HB3 0.04 0.01 -0.07 -0.04 3.93 3.87 3ma2B1 GLU 381 H 0.13 0.37 -0.35 -0.55 8.60 8.20 3ma2B1 GLU 381 HA 0.06 -0.06 0.40 -0.75 4.29 3.94 3ma2B1 GLU 381 HB2 0.12 -0.08 0.11 -0.04 2.09 2.20 3ma2B1 GLU 381 HB3 0.38 0.06 0.07 -0.04 1.99 2.46 3ma2B1 GLU 381 HG2 -0.25 0.06 -0.11 -0.04 2.34 2.00 3ma2B1 GLU 381 HG3 -0.03 -0.04 0.05 -0.04 2.34 2.27 3ma2B1 GLU 382 H 0.03 0.03 0.25 -0.55 8.60 8.37 3ma2B1 GLU 382 HA 0.11 0.27 0.45 -0.75 4.29 4.37 3ma2B1 GLU 382 HB2 0.05 -0.17 0.13 -0.04 2.09 2.06 3ma2B1 GLU 382 HB3 -0.08 0.01 -0.02 -0.04 1.99 1.86 3ma2B1 GLU 382 HG2 0.02 0.11 0.07 -0.04 2.34 2.50 3ma2B1 GLU 382 HG3 -0.03 -0.04 0.02 -0.04 2.34 2.25 3ma2B1 PHE 383 H 0.28 0.73 0.42 -0.55 8.34 9.22 3ma2B1 PHE 383 HA 0.16 0.06 0.89 -0.75 4.62 4.97 3ma2B1 PHE 383 HB2 0.24 0.09 0.01 -0.04 3.15 3.45 3ma2B1 PHE 383 HB3 0.19 0.07 -0.20 -0.04 3.06 3.08 3ma2B1 PHE 383 HD2 0.18 0.11 -0.32 -0.04 7.28 7.21 3ma2B1 PHE 383 HE2 0.11 0.03 -0.13 -0.04 7.38 7.36 3ma2B1 PHE 383 HZ -0.04 -0.06 -0.07 -0.04 7.32 7.11 3ma2B1 LEU 384 H 0.21 0.55 0.26 -0.55 8.37 8.83 3ma2B1 LEU 384 HA 0.12 0.20 0.88 -0.75 4.35 4.80 3ma2B1 LEU 384 HB2 0.31 -0.05 0.06 -0.04 1.64 1.92 3ma2B1 LEU 384 HB3 0.17 -0.07 0.07 -0.04 1.64 1.77 3ma2B1 LEU 384 HG -0.70 -0.07 -0.11 -0.04 1.64 0.72 3ma2B1 LEU 384 HD13 -0.01 0.01 -0.34 -0.04 0.93 0.55 3ma2B1 LEU 384 HD23 -0.08 0.05 -0.13 -0.04 0.89 0.69 3ma2B1 ILE 385 H 0.04 0.74 0.28 -0.55 8.25 8.76 3ma2B1 ILE 385 HA 0.04 0.16 0.91 -0.75 4.18 4.54 3ma2B1 ILE 385 HB -0.05 -0.03 -0.01 -0.04 1.89 1.76 3ma2B1 ILE 385 HG12 0.06 0.01 -0.27 -0.04 1.49 1.25 3ma2B1 ILE 385 HG13 0.09 -0.03 -0.60 -0.04 1.21 0.63 3ma2B1 ILE 385 HG23 -0.06 -0.00 -0.32 -0.04 0.93 0.50 3ma2B1 ILE 385 HD13 -0.30 -0.00 -0.28 -0.04 0.88 0.25 3ma2B1 ALA 386 H 0.09 0.51 0.17 -0.55 8.40 8.62 3ma2B1 ALA 386 HA 0.04 0.30 1.20 -0.75 4.34 5.12 3ma2B1 ALA 386 HB3 0.18 -0.00 0.02 -0.04 1.41 1.56 3ma2B1 GLY 387 H 0.00 0.57 0.28 -0.55 8.43 8.74 3ma2B1 GLY 387 HA2 0.04 0.12 0.98 -0.51 4.01 4.65 3ma2B1 GLY 387 HA3 0.03 0.06 0.29 -0.51 4.01 3.88 3ma2B1 LYS 388 H 0.08 0.67 0.44 -0.55 8.42 9.05 3ma2B1 LYS 388 HA 0.01 -0.01 1.07 -0.75 4.32 4.63 3ma2B1 LYS 388 HB2 0.04 0.01 0.07 -0.04 1.87 1.94 3ma2B1 LYS 388 HB3 0.00 0.07 0.05 -0.04 1.79 1.87 3ma2B1 LYS 388 HG2 0.00 0.09 0.05 -0.04 1.46 1.56 3ma2B1 LYS 388 HG3 0.03 -0.07 -0.26 -0.04 1.46 1.11 3ma2B1 LYS 388 HD2 0.03 -0.05 -0.03 -0.04 1.69 1.60 3ma2B1 LYS 388 HD3 0.01 0.02 0.01 -0.04 1.68 1.67 3ma2B1 LYS 388 HE2 0.02 0.24 -0.05 -0.04 2.99 3.15 3ma2B1 LYS 388 HE3 0.03 -0.06 -0.08 -0.04 2.99 2.84 3ma2B1 LEU 389 H -0.01 0.16 0.23 -0.55 8.37 8.20 3ma2B1 LEU 389 HA 0.04 0.31 0.62 -0.75 4.35 4.55 3ma2B1 LEU 389 HB2 -0.02 0.01 0.17 -0.04 1.64 1.76 3ma2B1 LEU 389 HB3 -0.02 -0.10 -0.11 -0.04 1.64 1.37 3ma2B1 LEU 389 HG -0.02 -0.00 -0.10 -0.04 1.64 1.48 3ma2B1 LEU 389 HD13 -0.02 0.00 -0.04 -0.04 0.93 0.84 3ma2B1 LEU 389 HD23 0.01 -0.01 -0.37 -0.04 0.89 0.48 3ma2B1 GLN 390 H 0.02 0.74 0.26 -0.55 8.47 8.94 3ma2B1 GLN 390 HA -0.11 0.09 0.80 -0.75 4.36 4.39 3ma2B1 GLN 390 HB2 -0.30 0.05 -0.11 -0.04 2.15 1.75 3ma2B1 GLN 390 HB3 -0.65 0.05 0.08 -0.04 2.02 1.46 3ma2B1 GLN 390 HG2 -0.26 -0.00 -0.22 -0.04 2.40 1.89 3ma2B1 GLN 390 HG3 -0.19 -0.02 0.02 -0.04 2.39 2.15 3ma2B1 GLN 390 HE21 -0.13 0.01 -0.03 -0.04 6.97 6.78 3ma2B1 GLN 390 HE22 -0.15 -0.02 -0.04 -0.04 7.69 7.44 3ma2B1 ASP 391 H -0.08 0.18 0.10 -0.55 8.40 8.05 3ma2B1 ASP 391 HA -0.05 0.04 0.33 -0.75 4.63 4.19 3ma2B1 ASP 391 HB2 -0.10 0.11 0.27 -0.04 2.71 2.96 3ma2B1 ASP 391 HB3 -0.07 0.01 0.20 -0.04 2.70 2.81 3ma2B1 GLY 392 H -0.03 0.07 -0.25 -0.55 8.43 7.68 3ma2B1 GLY 392 HA2 -0.01 0.01 0.24 -0.51 4.01 3.73 3ma2B1 GLY 392 HA3 -0.02 0.10 0.33 -0.51 4.01 3.91 3ma2B1 LEU 393 H -0.01 0.49 -0.44 -0.55 8.37 7.86 3ma2B1 LEU 393 HA 0.05 0.20 1.09 -0.75 4.35 4.93 3ma2B1 LEU 393 HB2 -0.12 0.05 0.01 -0.04 1.64 1.54 3ma2B1 LEU 393 HB3 -0.14 -0.02 0.01 -0.04 1.64 1.46 3ma2B1 LEU 393 HG -0.12 0.13 -0.14 -0.04 1.64 1.47 3ma2B1 LEU 393 HD13 -0.52 -0.02 -0.04 -0.04 0.93 0.31 3ma2B1 LEU 393 HD23 0.02 0.01 -0.05 -0.04 0.89 0.84 3ma2B1 LEU 394 H 0.14 0.19 0.16 -0.55 8.37 8.31 3ma2B1 LEU 394 HA 0.10 0.16 0.69 -0.75 4.35 4.55 3ma2B1 LEU 394 HB2 0.03 -0.01 0.03 -0.04 1.64 1.64 3ma2B1 LEU 394 HB3 0.06 0.14 0.21 -0.04 1.64 2.00 3ma2B1 LEU 394 HG 0.03 -0.01 -0.36 -0.04 1.64 1.26 3ma2B1 LEU 394 HD13 0.01 0.00 -0.18 -0.04 0.93 0.73 3ma2B1 LEU 394 HD23 -0.05 0.00 -0.16 -0.04 0.89 0.64 3ma2B1 HIS 395 H 0.19 0.63 0.42 -0.55 8.41 9.11 3ma2B1 HIS 395 HA 0.16 0.25 1.08 -0.75 4.63 5.36 3ma2B1 HIS 395 HB2 0.04 0.07 0.15 -0.04 3.26 3.49 3ma2B1 HIS 395 HB3 0.10 0.00 -0.01 -0.04 3.20 3.25 3ma2B1 HIS 395 HD2 0.22 0.02 -0.07 -0.04 6.97 7.09 3ma2B1 HIS 395 HE1 -0.36 0.01 -0.09 -0.04 7.75 7.27 3ma2B1 ILE 396 H 0.13 0.72 0.39 -0.55 8.25 8.95 3ma2B1 ILE 396 HA 0.09 0.14 0.90 -0.75 4.18 4.56 3ma2B1 ILE 396 HB -0.08 0.04 0.02 -0.04 1.89 1.83 3ma2B1 ILE 396 HG12 0.04 0.00 -0.15 -0.04 1.49 1.34 3ma2B1 ILE 396 HG13 0.07 -0.02 -0.29 -0.04 1.21 0.93 3ma2B1 ILE 396 HG23 -0.02 -0.00 -0.31 -0.04 0.93 0.56 3ma2B1 ILE 396 HD13 -0.37 0.00 -0.22 -0.04 0.88 0.25 3ma2B1 THR 397 H 0.07 0.14 0.22 -0.55 8.28 8.17 3ma2B1 THR 397 HA 0.16 0.33 1.12 -0.75 4.39 5.25 3ma2B1 THR 397 HB 0.12 0.21 0.26 -0.04 4.32 4.86 3ma2B1 THR 397 HG23 0.13 0.02 -0.17 -0.04 1.22 1.16 3ma2B1 LEU 398 H 0.17 0.78 0.04 -0.55 8.37 8.81 3ma2B1 LEU 398 HA 0.25 0.03 0.47 -0.75 4.35 4.34 3ma2B1 LEU 398 HB2 0.14 0.04 0.01 -0.04 1.64 1.78 3ma2B1 LEU 398 HB3 0.11 -0.02 -0.17 -0.04 1.64 1.51 3ma2B1 LEU 398 HG 0.12 0.06 0.02 -0.04 1.64 1.79 3ma2B1 LEU 398 HD13 0.07 -0.00 -0.11 -0.04 0.93 0.85 3ma2B1 LEU 398 HD23 0.11 -0.02 0.06 -0.04 0.89 1.01 3ma2B1 CYS 399 H 0.11 -0.01 -0.41 -0.55 8.50 7.64 3ma2B1 CYS 399 HA 0.09 0.16 0.38 -0.75 4.58 4.46 3ma2B1 CYS 399 HB2 0.08 -0.02 -0.06 -0.04 2.97 2.93 3ma2B1 CYS 399 HB3 0.08 0.04 0.04 -0.04 2.97 3.09 3ma2B1 SER 400 H 0.09 0.20 -0.30 -0.55 8.46 7.90 3ma2B1 SER 400 HA 0.10 0.04 0.38 -0.75 4.49 4.26 3ma2B1 SER 400 HB2 -0.02 0.07 0.02 -0.04 3.95 3.98 3ma2B1 SER 400 HB3 0.04 0.28 0.10 -0.04 3.93 4.32 3ma2B1 PHE 401 H 0.23 0.14 0.18 -0.55 8.34 8.33 3ma2B1 PHE 401 HA 0.08 0.15 0.69 -0.75 4.62 4.79 3ma2B1 PHE 401 HB2 0.09 -0.03 0.00 -0.04 3.15 3.18 3ma2B1 PHE 401 HB3 0.11 -0.01 0.08 -0.04 3.06 3.20 3ma2B1 PHE 401 HD2 0.13 0.03 -0.24 -0.04 7.28 7.16 3ma2B1 PHE 401 HE2 0.16 0.00 -0.11 -0.04 7.38 7.39 3ma2B1 PHE 401 HZ 0.19 -0.03 -0.09 -0.04 7.32 7.35 3ma2B1 VAL 402 H -0.40 0.34 0.06 -0.55 8.24 7.68 3ma2B1 VAL 402 HA -0.04 0.29 0.90 -0.75 4.13 4.53 3ma2B1 VAL 402 HB -0.17 0.02 0.00 -0.04 2.12 1.93 3ma2B1 VAL 402 HG13 -0.11 -0.02 -0.21 -0.04 0.97 0.59 3ma2B1 VAL 402 HG23 -0.31 -0.02 -0.35 -0.04 0.95 0.24 3ma2B1 ALA 403 H 0.06 0.54 0.27 -0.55 8.40 8.72 3ma2B1 ALA 403 HA 0.06 0.15 0.73 -0.75 4.34 4.52 3ma2B1 ALA 403 HB3 -0.25 0.01 -0.11 -0.04 1.41 1.01 3ma2B1 PRO 404 HA -0.89 0.23 0.68 -0.51 4.44 3.95 3ma2B1 PRO 404 HB2 -0.19 -0.09 0.05 -0.04 2.28 2.00 3ma2B1 PRO 404 HB3 -0.50 0.07 0.12 -0.04 2.02 1.67 3ma2B1 PRO 404 HG2 -0.12 0.06 0.07 -0.04 2.03 1.99 3ma2B1 PRO 404 HG3 -0.36 0.06 0.05 -0.04 2.03 1.73 3ma2B1 PRO 404 HD2 -0.07 0.09 0.19 -0.04 3.68 3.84 3ma2B1 PRO 404 HD3 0.03 0.18 0.21 -0.04 3.65 4.03 3ma2B1 TRP 405 H 0.08 0.60 0.28 -0.55 7.97 8.38 3ma2B1 TRP 405 HA -0.01 0.06 0.41 -0.75 4.62 4.33 3ma2B1 TRP 405 HB2 -0.02 0.00 -0.06 -0.04 3.23 3.12 3ma2B1 TRP 405 HB3 -0.04 -0.04 0.09 -0.04 3.23 3.20 3ma2B1 TRP 405 HD1 0.02 -0.00 -0.13 -0.04 7.22 7.06 3ma2B1 TRP 405 HE1 0.05 0.02 -0.07 -0.04 10.20 10.15 3ma2B1 TRP 405 HE3 0.00 -0.02 -0.04 -0.04 7.59 7.49 3ma2B1 TRP 405 HZ2 0.06 0.02 -0.05 -0.04 7.44 7.42 3ma2B1 TRP 405 HZ3 -0.20 0.02 -0.09 -0.04 7.13 6.82 3ma2B1 TRP 405 HH2 -0.23 0.08 -0.04 -0.04 7.19 6.96 3ma2B1 ASN 406 H 0.10 0.13 -0.08 -0.55 8.53 8.14 3ma2B1 ASN 406 HA -0.08 0.12 0.34 -0.75 4.76 4.39 3ma2B1 ASN 406 HB2 -0.00 -0.01 0.03 -0.04 2.88 2.85 3ma2B1 ASN 406 HB3 0.00 0.04 0.11 -0.04 2.79 2.90 3ma2B1 ASN 406 HD21 0.08 0.02 0.03 -0.04 7.03 7.12 3ma2B1 ASN 406 HD22 0.03 0.01 0.03 -0.04 7.74 7.77 3ma2B1 SER 407 H -0.06 0.35 -0.82 -0.55 8.46 7.38 3ma2B1 SER 407 HA -0.04 0.13 0.69 -0.75 4.49 4.52 3ma2B1 SER 407 HB2 -0.02 -0.04 0.08 -0.04 3.95 3.93 3ma2B1 SER 407 HB3 -0.05 -0.09 0.03 -0.04 3.93 3.78 3ma2B1 LEU 408 H -0.14 0.45 -0.10 -0.55 8.37 8.03 3ma2B1 LEU 408 HA 0.00 0.05 0.71 -0.75 4.35 4.36 3ma2B1 LEU 408 HB2 -0.43 0.18 0.09 -0.04 1.64 1.44 3ma2B1 LEU 408 HB3 -0.16 -0.07 -0.05 -0.04 1.64 1.32 3ma2B1 LEU 408 HG 0.24 -0.10 -0.07 -0.04 1.64 1.67 3ma2B1 LEU 408 HD13 0.38 -0.00 -0.08 -0.04 0.93 1.19 3ma2B1 LEU 408 HD23 -0.09 0.02 0.00 -0.04 0.89 0.78 3ma2B1 SER 409 H -0.04 0.06 0.16 -0.55 8.46 8.10 3ma2B1 SER 409 HA -0.08 0.23 0.60 -0.75 4.49 4.48 3ma2B1 SER 409 HB2 -0.05 0.00 0.16 -0.04 3.95 4.02 3ma2B1 SER 409 HB3 -0.03 0.15 0.16 -0.04 3.93 4.16 3ma2B1 LEU 410 H -0.08 0.21 0.17 -0.55 8.37 8.12 3ma2B1 LEU 410 HA -0.13 0.14 0.44 -0.75 4.35 4.05 3ma2B1 LEU 410 HB2 -0.06 -0.01 0.20 -0.04 1.64 1.72 3ma2B1 LEU 410 HB3 -0.06 0.04 0.01 -0.04 1.64 1.59 3ma2B1 LEU 410 HG -0.05 0.01 0.06 -0.04 1.64 1.61 3ma2B1 LEU 410 HD13 -0.07 0.02 0.01 -0.04 0.93 0.85 3ma2B1 LEU 410 HD23 -0.03 0.02 0.02 -0.04 0.89 0.86 3ma2B1 ALA 411 H -0.08 0.11 -0.10 -0.55 8.40 7.79 3ma2B1 ALA 411 HA -0.12 0.11 0.37 -0.75 4.34 3.94 3ma2B1 ALA 411 HB3 -0.07 0.03 0.05 -0.04 1.41 1.37 3ma2B1 GLN 412 H -0.11 0.12 -0.43 -0.55 8.47 7.50 3ma2B1 GLN 412 HA -0.17 0.05 0.52 -0.75 4.36 4.00 3ma2B1 GLN 412 HB2 -0.05 0.08 0.12 -0.04 2.15 2.26 3ma2B1 GLN 412 HB3 0.09 0.04 -0.00 -0.04 2.02 2.12 3ma2B1 GLN 412 HG2 0.06 0.00 0.04 -0.04 2.40 2.46 3ma2B1 GLN 412 HG3 -0.00 -0.06 -0.01 -0.04 2.39 2.27 3ma2B1 GLN 412 HE21 0.08 0.08 0.05 -0.04 6.97 7.14 3ma2B1 GLN 412 HE22 0.05 -0.02 0.04 -0.04 7.69 7.72 3ma2B1 ARG 413 H -0.23 0.56 -0.11 -0.55 8.46 8.12 3ma2B1 ARG 413 HA -0.33 0.04 0.30 -0.75 4.34 3.59 3ma2B1 ARG 413 HB2 -0.23 0.07 0.14 -0.04 1.90 1.84 3ma2B1 ARG 413 HB3 -0.27 -0.01 0.02 -0.04 1.80 1.50 3ma2B1 ARG 413 HG2 -1.65 -0.03 -0.04 -0.04 1.67 -0.09 3ma2B1 ARG 413 HG3 -0.52 0.18 -0.14 -0.04 1.67 1.15 3ma2B1 ARG 413 HD2 -0.27 -0.07 -0.09 -0.04 3.22 2.75 3ma2B1 ARG 413 HD3 -0.58 -0.04 -0.08 -0.04 3.22 2.48 3ma2B1 ARG 414 H -0.18 0.59 -0.15 -0.55 8.46 8.16 3ma2B1 ARG 414 HA -0.09 0.06 0.38 -0.75 4.34 3.92 3ma2B1 ARG 414 HB2 -0.11 0.09 0.08 -0.04 1.90 1.91 3ma2B1 ARG 414 HB3 -0.19 0.05 0.02 -0.04 1.80 1.63 3ma2B1 ARG 414 HG2 -0.12 -0.05 -0.00 -0.04 1.67 1.45 3ma2B1 ARG 414 HG3 -0.07 0.01 0.06 -0.04 1.67 1.63 3ma2B1 ARG 414 HD2 -0.05 -0.00 -0.03 -0.04 3.22 3.09 3ma2B1 ARG 414 HD3 -0.08 -0.01 -0.03 -0.04 3.22 3.06 3ma2B1 GLY 415 H -0.58 0.42 -0.29 -0.55 8.43 7.43 3ma2B1 GLY 415 HA2 -0.89 -0.14 0.64 -0.51 4.01 3.11 3ma2B1 GLY 415 HA3 -2.51 0.07 0.34 -0.51 4.01 1.41 3ma2B1 PHE 416 H -0.40 0.54 -0.16 -0.55 8.34 7.77 3ma2B1 PHE 416 HA -0.03 0.03 0.17 -0.75 4.62 4.04 3ma2B1 PHE 416 HB2 -0.05 0.05 0.05 -0.04 3.15 3.16 3ma2B1 PHE 416 HB3 -0.34 -0.01 -0.11 -0.04 3.06 2.56 3ma2B1 PHE 416 HD2 0.32 0.03 -0.14 -0.04 7.28 7.45 3ma2B1 PHE 416 HE2 0.22 -0.00 -0.11 -0.04 7.38 7.44 3ma2B1 PHE 416 HZ -0.27 -0.05 -0.08 -0.04 7.32 6.88 3ma2B1 THR 417 H -0.07 0.41 -0.19 -0.55 8.28 7.88 3ma2B1 THR 417 HA 0.15 0.06 0.46 -0.75 4.39 4.30 3ma2B1 THR 417 HB 0.04 0.35 0.20 -0.04 4.32 4.88 3ma2B1 THR 417 HG23 0.03 -0.02 -0.03 -0.04 1.22 1.16 3ma2B1 LYS 418 H -0.14 0.26 -0.13 -0.55 8.42 7.86 3ma2B1 LYS 418 HA 0.01 0.19 0.72 -0.75 4.32 4.48 3ma2B1 LYS 418 HB2 -0.08 0.05 0.14 -0.04 1.87 1.93 3ma2B1 LYS 418 HB3 -0.06 -0.03 -0.07 -0.04 1.79 1.59 3ma2B1 THR 419 H -0.29 0.34 0.36 -0.55 8.28 8.14 3ma2B1 THR 419 HA -0.11 0.23 0.33 -0.75 4.39 4.08 3ma2B1 THR 419 HB -0.13 -0.01 0.03 -0.04 4.32 4.17 3ma2B1 THR 419 HG23 -0.11 0.01 -0.07 -0.04 1.22 1.01 3ma2B1 TYR 420 H -0.54 0.58 0.27 -0.55 8.29 8.05 3ma2B1 TYR 420 HA -0.32 -0.02 0.53 -0.75 4.56 4.00 3ma2B1 TYR 420 HB2 -1.40 0.19 -0.07 -0.04 3.06 1.74 3ma2B1 TYR 420 HB3 -0.71 0.03 -0.01 -0.04 2.98 2.25 3ma2B1 TYR 420 HD2 -0.63 0.09 -0.17 -0.04 7.15 6.40 3ma2B1 TYR 420 HE2 -0.98 0.03 -0.05 -0.04 6.85 5.81 3ma2B1 THR 421 H -0.32 0.18 -0.29 -0.55 8.28 7.30 3ma2B1 THR 421 HA 0.17 0.07 0.34 -0.75 4.39 4.21 3ma2B1 THR 421 HB 0.13 0.04 0.04 -0.04 4.32 4.49 3ma2B1 THR 421 HG23 0.05 0.01 -0.11 -0.04 1.22 1.14 3ma2B1 VAL 422 H -0.04 0.22 -0.51 -0.55 8.24 7.36 3ma2B1 VAL 422 HA 0.02 0.13 0.56 -0.75 4.13 4.08 3ma2B1 VAL 422 HB -0.02 -0.00 0.09 -0.04 2.12 2.15 3ma2B1 VAL 422 HG13 0.00 -0.02 0.03 -0.04 0.97 0.94 3ma2B1 VAL 422 HG23 -0.00 -0.01 -0.01 -0.04 0.95 0.88 3ma2B1 GLY 423 H -0.00 0.05 -0.01 -0.55 8.43 7.93 3ma2B1 GLY 423 HA2 0.01 -0.01 0.52 -0.51 4.01 4.02 3ma2B1 GLY 423 HA3 -0.00 -0.10 0.31 -0.51 4.01 3.71 3ma2B1 CYS 424 H 0.02 -0.05 -0.01 -0.55 8.50 7.91 3ma2B1 CYS 424 HA 0.04 -0.03 0.18 -0.75 4.58 4.01 3ma2B1 CYS 424 HB2 0.11 0.39 -0.20 -0.04 2.97 3.22 3ma2B1 CYS 424 HB3 0.10 -0.01 0.03 -0.04 2.97 3.05