============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TRP 8 1.040 6.146 10.452 15.115 -99.200 -91.000 TRP6 8 1.020 6.852 11.070 17.286 -99.200 -91.000 PHE 13 1.000 10.006 -4.302 20.486 -99.200 -91.000 HIS 27 0.900 2.026 -5.150 23.498 -99.200 -91.000 HIS 30 0.900 0.383 -0.522 23.897 -99.200 -91.000 PHE 39 1.000 2.158 1.239 31.874 -99.200 -91.000 TRP 40 1.040 8.886 -0.042 26.323 -99.200 -91.000 TRP6 40 1.020 10.553 0.860 27.735 -99.200 -91.000 HIS 41 0.900 6.968 -2.298 33.060 -99.200 -91.000 TRP 44 1.040 5.822 -7.103 34.003 -99.200 -91.000 TRP6 44 1.020 4.416 -8.789 34.882 -99.200 -91.000 TYR 53 0.840 15.827 -2.612 29.405 -99.200 -91.000 HIS 60 0.900 5.628 13.570 8.832 -99.200 -91.000 PHE 85 1.000 15.693 11.293 24.847 -99.200 -91.000 TRP 94 1.040 21.313 5.296 14.581 -99.200 -91.000 TRP6 94 1.020 19.170 6.101 15.173 -99.200 -91.000 PHE 100 1.000 18.841 15.349 27.744 -99.200 -91.000 PHE 102 1.000 11.862 8.568 33.587 -99.200 -91.000 TYR 111 0.840 14.435 14.170 29.365 -99.200 -91.000 TYR 112 0.840 14.695 22.981 27.280 -99.200 -91.000 TYR 120 0.840 14.783 6.279 10.221 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3f2zA1 ASP 292 HA -0.02 0.01 0.13 -0.75 4.63 3.99 3f2zA1 ASP 292 HB2 -0.01 0.01 0.14 -0.04 2.71 2.80 3f2zA1 ASP 292 HB3 -0.01 -0.02 0.06 -0.04 2.70 2.69 3f2zA1 LYS 293 H -0.03 0.11 0.06 -0.55 8.42 8.00 3f2zA1 LYS 293 HA -0.01 0.10 0.59 -0.75 4.32 4.24 3f2zA1 LYS 293 HB2 -0.05 -0.03 0.06 -0.04 1.87 1.81 3f2zA1 LYS 293 HB3 -0.05 0.03 0.01 -0.04 1.79 1.74 3f2zA1 LYS 293 HG2 -0.03 -0.04 -0.15 -0.04 1.46 1.21 3f2zA1 LYS 293 HG3 -0.03 0.02 -0.02 -0.04 1.46 1.39 3f2zA1 LYS 293 HD2 -0.03 -0.00 -0.08 -0.04 1.69 1.53 3f2zA1 LYS 293 HD3 -0.03 -0.03 -0.11 -0.04 1.68 1.47 3f2zA1 LYS 293 HE2 -0.04 0.02 -0.03 -0.04 2.99 2.90 3f2zA1 LYS 293 HE3 -0.03 -0.01 -0.06 -0.04 2.99 2.85 3f2zA1 LEU 294 H 0.02 0.58 0.36 -0.55 8.37 8.79 3f2zA1 LEU 294 HA -0.04 0.04 0.52 -0.75 4.35 4.12 3f2zA1 LEU 294 HB2 0.19 -0.03 0.06 -0.04 1.64 1.82 3f2zA1 LEU 294 HB3 0.07 0.03 0.00 -0.04 1.64 1.70 3f2zA1 LEU 294 HG 0.05 0.06 0.02 -0.04 1.64 1.72 3f2zA1 LEU 294 HD13 0.11 -0.03 -0.29 -0.04 0.93 0.67 3f2zA1 LEU 294 HD23 -0.01 0.04 -0.03 -0.04 0.89 0.84 3f2zA1 SER 295 H -0.10 0.09 0.15 -0.55 8.46 8.05 3f2zA1 SER 295 HA -0.22 0.07 0.54 -0.75 4.49 4.13 3f2zA1 SER 295 HB2 -0.11 0.06 0.14 -0.04 3.95 4.01 3f2zA1 SER 295 HB3 -0.12 0.01 0.15 -0.04 3.93 3.93 3f2zA1 LYS 296 H -0.43 0.16 0.18 -0.55 8.42 7.78 3f2zA1 LYS 296 HA -2.05 0.18 0.73 -0.75 4.32 2.42 3f2zA1 LYS 296 HB2 -0.51 0.02 0.05 -0.04 1.87 1.39 3f2zA1 LYS 296 HB3 -0.87 0.08 0.19 -0.04 1.79 1.14 3f2zA1 LYS 296 HG2 -2.52 -0.01 -0.04 -0.04 1.46 -1.15 3f2zA1 LYS 296 HG3 -0.75 0.05 0.02 -0.04 1.46 0.73 3f2zA1 LYS 296 HD2 -0.36 -0.01 0.11 -0.04 1.69 1.39 3f2zA1 LYS 296 HD3 -0.36 0.12 0.14 -0.04 1.68 1.55 3f2zA1 LYS 296 HE2 -0.23 0.04 -0.09 -0.04 2.99 2.66 3f2zA1 LYS 296 HE3 -0.10 -0.07 -0.03 -0.04 2.99 2.75 3f2zA1 THR 297 H -0.21 0.02 -0.18 -0.55 8.28 7.37 3f2zA1 THR 297 HA -0.08 0.13 0.23 -0.75 4.39 3.92 3f2zA1 THR 297 HB -0.02 0.04 0.06 -0.04 4.32 4.37 3f2zA1 THR 297 HG23 -0.08 -0.02 0.05 -0.04 1.22 1.13 3f2zA1 ASP 298 H 0.09 0.03 -0.37 -0.55 8.40 7.60 3f2zA1 ASP 298 HA 0.10 0.17 0.74 -0.75 4.63 4.89 3f2zA1 ASP 298 HB2 0.31 0.02 -0.07 -0.04 2.71 2.94 3f2zA1 ASP 298 HB3 0.06 0.03 0.12 -0.04 2.70 2.87 3f2zA1 TRP 299 H 0.27 0.31 -0.29 -0.55 7.97 7.72 3f2zA1 TRP 299 HA 0.01 0.28 0.49 -0.75 4.62 4.65 3f2zA1 TRP 299 HB2 0.03 0.16 0.12 -0.04 3.23 3.49 3f2zA1 TRP 299 HB3 0.03 -0.09 -0.04 -0.04 3.23 3.09 3f2zA1 TRP 299 HD1 0.09 -0.08 -0.27 -0.04 7.22 6.91 3f2zA1 TRP 299 HE1 0.05 -0.00 -0.11 -0.04 10.20 10.10 3f2zA1 TRP 299 HE3 0.03 -0.01 -0.04 -0.04 7.59 7.53 3f2zA1 TRP 299 HZ2 -0.00 -0.04 -0.13 -0.04 7.44 7.22 3f2zA1 TRP 299 HZ3 0.03 0.10 -0.11 -0.04 7.13 7.11 3f2zA1 TRP 299 HH2 -0.00 -0.18 -0.13 -0.04 7.19 6.84 3f2zA1 LYS 300 H 0.12 0.62 0.34 -0.55 8.42 8.95 3f2zA1 LYS 300 HA 0.12 0.13 0.83 -0.75 4.32 4.64 3f2zA1 LYS 300 HB2 0.07 -0.05 0.01 -0.04 1.87 1.86 3f2zA1 LYS 300 HB3 0.08 0.01 -0.01 -0.04 1.79 1.82 3f2zA1 LYS 300 HG2 0.08 0.20 -0.37 -0.04 1.46 1.33 3f2zA1 LYS 300 HG3 0.05 -0.07 -0.06 -0.04 1.46 1.35 3f2zA1 LYS 300 HD2 0.06 -0.10 0.02 -0.04 1.69 1.63 3f2zA1 LYS 300 HD3 0.08 0.19 0.04 -0.04 1.68 1.95 3f2zA1 LYS 300 HE2 0.06 0.10 -0.10 -0.04 2.99 3.00 3f2zA1 LYS 300 HE3 0.04 -0.08 -0.03 -0.04 2.99 2.88 3f2zA1 ILE 301 H 0.10 0.14 0.10 -0.55 8.25 8.03 3f2zA1 ILE 301 HA 0.10 0.16 0.84 -0.75 4.18 4.54 3f2zA1 ILE 301 HB 0.12 -0.02 0.07 -0.04 1.89 2.03 3f2zA1 ILE 301 HG12 0.08 0.02 -0.06 -0.04 1.49 1.49 3f2zA1 ILE 301 HG13 0.03 -0.17 -0.38 -0.04 1.21 0.65 3f2zA1 ILE 301 HG23 0.21 -0.01 -0.22 -0.04 0.93 0.87 3f2zA1 ILE 301 HD13 0.06 0.03 -0.16 -0.04 0.88 0.76 3f2zA1 VAL 302 H 0.11 0.61 0.33 -0.55 8.24 8.74 3f2zA1 VAL 302 HA 0.09 0.11 0.60 -0.75 4.13 4.17 3f2zA1 VAL 302 HB 0.13 -0.04 0.04 -0.04 2.12 2.20 3f2zA1 VAL 302 HG13 0.07 -0.01 -0.15 -0.04 0.97 0.84 3f2zA1 VAL 302 HG23 0.23 -0.01 -0.12 -0.04 0.95 1.01 3f2zA1 SER 303 H 0.09 0.31 0.25 -0.55 8.46 8.56 3f2zA1 SER 303 HA -0.10 0.14 0.53 -0.75 4.49 4.30 3f2zA1 SER 303 HB2 -0.14 0.01 0.05 -0.04 3.95 3.83 3f2zA1 SER 303 HB3 -0.06 0.17 -0.15 -0.04 3.93 3.85 3f2zA1 PHE 304 H -0.52 0.37 0.18 -0.55 8.34 7.81 3f2zA1 PHE 304 HA -0.08 0.23 0.72 -0.75 4.62 4.74 3f2zA1 PHE 304 HB2 -0.04 0.06 0.11 -0.04 3.15 3.24 3f2zA1 PHE 304 HB3 -0.08 0.03 0.02 -0.04 3.06 2.99 3f2zA1 PHE 304 HD2 0.03 -0.01 -0.48 -0.04 7.28 6.78 3f2zA1 PHE 304 HE2 0.03 0.04 -0.12 -0.04 7.38 7.28 3f2zA1 PHE 304 HZ 0.04 0.03 -0.05 -0.04 7.32 7.29 3f2zA1 THR 305 H 0.11 0.46 0.35 -0.55 8.28 8.65 3f2zA1 THR 305 HA 0.02 0.10 0.62 -0.75 4.39 4.37 3f2zA1 THR 305 HB 0.17 -0.06 0.27 -0.04 4.32 4.66 3f2zA1 THR 305 HG23 0.17 0.09 0.05 -0.04 1.22 1.49 3f2zA1 THR 306 H 0.28 0.19 0.11 -0.55 8.28 8.31 3f2zA1 THR 306 HA 0.19 0.19 0.85 -0.75 4.39 4.87 3f2zA1 THR 306 HB -0.09 0.13 -0.23 -0.04 4.32 4.09 3f2zA1 THR 306 HG23 -0.59 -0.00 -0.05 -0.04 1.22 0.54 3f2zA1 GLU 307 H 0.11 0.35 0.28 -0.55 8.60 8.78 3f2zA1 GLU 307 HA 0.08 0.34 0.43 -0.75 4.29 4.38 3f2zA1 GLU 307 HB2 -0.04 0.03 0.23 -0.04 2.09 2.27 3f2zA1 GLU 307 HB3 -0.32 0.03 -0.03 -0.04 1.99 1.62 3f2zA1 GLU 307 HG2 0.04 0.01 -0.08 -0.04 2.34 2.27 3f2zA1 GLU 307 HG3 -0.20 -0.02 -0.45 -0.04 2.34 1.63 3f2zA1 GLU 308 H -0.16 0.67 0.20 -0.55 8.60 8.77 3f2zA1 GLU 308 HA -0.26 0.05 1.01 -0.75 4.29 4.33 3f2zA1 GLU 308 HB2 -0.16 0.23 -0.07 -0.04 2.09 2.05 3f2zA1 GLU 308 HB3 -0.09 0.07 0.21 -0.04 1.99 2.13 3f2zA1 GLU 308 HG2 -0.53 0.12 0.02 -0.04 2.34 1.91 3f2zA1 GLU 308 HG3 -0.30 -0.16 -0.08 -0.04 2.34 1.75 3f2zA1 ALA 309 H -0.26 0.21 0.07 -0.55 8.40 7.88 3f2zA1 ALA 309 HA -1.13 0.21 0.45 -0.75 4.34 3.12 3f2zA1 ALA 309 HB3 -0.18 0.01 0.04 -0.04 1.41 1.24 3f2zA1 SER 310 H -0.27 -0.14 -0.06 -0.55 8.46 7.44 3f2zA1 SER 310 HA -0.06 0.30 0.95 -0.75 4.49 4.93 3f2zA1 SER 310 HB2 -0.22 -0.05 0.07 -0.04 3.95 3.71 3f2zA1 SER 310 HB3 -0.12 0.03 -0.02 -0.04 3.93 3.79 3f2zA1 GLY 311 H -0.44 -0.03 0.09 -0.55 8.43 7.50 3f2zA1 GLY 311 HA2 -0.22 0.10 0.25 -0.51 4.01 3.62 3f2zA1 GLY 311 HA3 -0.79 -0.01 0.33 -0.51 4.01 3.03 3f2zA1 GLU 312 H -0.06 0.12 -0.42 -0.55 8.60 7.69 3f2zA1 GLU 312 HA 0.11 0.18 0.79 -0.75 4.29 4.62 3f2zA1 GLU 312 HB2 -0.01 0.25 -0.40 -0.04 2.09 1.88 3f2zA1 GLU 312 HB3 -0.06 -0.02 0.00 -0.04 1.99 1.88 3f2zA1 GLU 312 HG2 0.13 -0.16 -0.14 -0.04 2.34 2.13 3f2zA1 GLU 312 HG3 0.13 -0.00 -0.08 -0.04 2.34 2.35 3f2zA1 GLY 313 H 0.00 0.39 -0.33 -0.55 8.43 7.95 3f2zA1 GLY 313 HA2 0.01 0.06 0.33 -0.51 4.01 3.89 3f2zA1 GLY 313 HA3 -0.00 0.08 0.60 -0.51 4.01 4.18 3f2zA1 SER 314 H 0.01 0.11 0.15 -0.55 8.46 8.19 3f2zA1 SER 314 HA 0.09 0.16 0.41 -0.75 4.49 4.40 3f2zA1 SER 314 HB2 -0.01 -0.02 0.11 -0.04 3.95 3.99 3f2zA1 SER 314 HB3 -0.01 0.02 0.07 -0.04 3.93 3.96 3f2zA1 ASN 315 H -0.05 0.06 -0.27 -0.55 8.53 7.73 3f2zA1 ASN 315 HA -0.03 0.19 0.64 -0.75 4.76 4.80 3f2zA1 ASN 315 HB2 -0.08 0.01 0.05 -0.04 2.88 2.81 3f2zA1 ASN 315 HB3 -0.09 0.02 0.15 -0.04 2.79 2.83 3f2zA1 ASN 315 HD21 -0.02 0.00 -0.02 -0.04 7.03 6.95 3f2zA1 ASN 315 HD22 -0.03 0.02 0.00 -0.04 7.74 7.68 3f2zA1 ASN 316 H -0.08 0.48 -0.41 -0.55 8.53 7.97 3f2zA1 ASN 316 HA -0.89 0.04 0.57 -0.75 4.76 3.74 3f2zA1 ASN 316 HB2 -0.31 0.02 -0.24 -0.04 2.88 2.31 3f2zA1 ASN 316 HB3 -0.23 0.15 -0.01 -0.04 2.79 2.65 3f2zA1 ASN 316 HD21 -1.36 0.01 0.05 -0.04 7.03 5.69 3f2zA1 ASN 316 HD22 -0.36 0.02 0.04 -0.04 7.74 7.40 3f2zA1 GLY 317 H -0.24 0.40 0.25 -0.55 8.43 8.29 3f2zA1 GLY 317 HA2 0.10 0.01 0.42 -0.51 4.01 4.03 3f2zA1 GLY 317 HA3 0.04 0.11 0.42 -0.51 4.01 4.07 3f2zA1 HIS 318 H 0.90 0.11 -0.48 -0.55 8.41 8.40 3f2zA1 HIS 318 HA 0.03 0.07 0.43 -0.75 4.63 4.40 3f2zA1 HIS 318 HB2 -0.26 -0.03 -0.06 -0.04 3.26 2.87 3f2zA1 HIS 318 HB3 -0.13 -0.12 0.04 -0.04 3.20 2.94 3f2zA1 HIS 318 HD2 -0.01 -0.06 0.01 -0.04 6.97 6.86 3f2zA1 HIS 318 HE1 0.03 0.20 0.05 -0.04 7.75 7.99 3f2zA1 ALA 319 H -0.20 0.18 0.13 -0.55 8.40 7.97 3f2zA1 ALA 319 HA 0.12 0.10 0.42 -0.75 4.34 4.22 3f2zA1 ALA 319 HB3 -0.45 0.04 0.05 -0.04 1.41 1.00 3f2zA1 LYS 320 H -0.08 0.10 -0.23 -0.55 8.42 7.65 3f2zA1 LYS 320 HA -0.00 0.09 0.32 -0.75 4.32 3.97 3f2zA1 LYS 320 HB2 -0.09 0.09 0.03 -0.04 1.87 1.85 3f2zA1 LYS 320 HB3 -0.06 0.01 0.05 -0.04 1.79 1.74 3f2zA1 LYS 320 HG2 -0.36 -0.14 -0.09 -0.04 1.46 0.83 3f2zA1 LYS 320 HG3 -0.72 0.06 -0.29 -0.04 1.46 0.47 3f2zA1 LYS 320 HD2 -0.17 0.04 -0.05 -0.04 1.69 1.47 3f2zA1 LYS 320 HD3 -0.12 -0.01 -0.02 -0.04 1.68 1.49 3f2zA1 LYS 320 HE2 -0.48 -0.03 -0.02 -0.04 2.99 2.43 3f2zA1 LYS 320 HE3 -0.50 0.03 -0.06 -0.04 2.99 2.42 3f2zA1 HIS 321 H -0.03 0.37 -0.67 -0.55 8.41 7.53 3f2zA1 HIS 321 HA 0.06 0.06 0.41 -0.75 4.63 4.40 3f2zA1 HIS 321 HB2 0.13 0.20 -0.39 -0.04 3.26 3.15 3f2zA1 HIS 321 HB3 0.05 -0.01 -0.21 -0.04 3.20 2.98 3f2zA1 HIS 321 HD2 -0.02 0.02 -0.13 -0.04 6.97 6.79 3f2zA1 HIS 321 HE1 -0.39 0.25 -0.18 -0.04 7.75 7.39 3f2zA1 LEU 322 H 0.18 0.47 -0.42 -0.55 8.37 8.06 3f2zA1 LEU 322 HA 0.25 0.20 0.42 -0.75 4.35 4.46 3f2zA1 LEU 322 HB2 0.18 -0.06 0.07 -0.04 1.64 1.78 3f2zA1 LEU 322 HB3 0.10 0.11 0.02 -0.04 1.64 1.82 3f2zA1 LEU 322 HG 0.17 -0.07 -0.13 -0.04 1.64 1.57 3f2zA1 LEU 322 HD13 0.22 0.01 -0.21 -0.04 0.93 0.90 3f2zA1 LEU 322 HD23 -0.04 -0.01 -0.09 -0.04 0.89 0.71 3f2zA1 ILE 323 H 0.12 0.36 -0.30 -0.55 8.25 7.88 3f2zA1 ILE 323 HA 0.12 0.20 0.93 -0.75 4.18 4.68 3f2zA1 ILE 323 HB 0.31 0.04 0.11 -0.04 1.89 2.31 3f2zA1 ILE 323 HG12 0.14 -0.07 -0.07 -0.04 1.49 1.44 3f2zA1 ILE 323 HG13 0.12 0.14 -0.16 -0.04 1.21 1.27 3f2zA1 ILE 323 HG23 0.36 -0.01 -0.23 -0.04 0.93 1.02 3f2zA1 ILE 323 HD13 0.24 -0.01 -0.28 -0.04 0.88 0.78 3f2zA1 ASP 324 H 0.09 0.20 -0.12 -0.55 8.40 8.02 3f2zA1 ASP 324 HA 0.01 0.19 0.52 -0.75 4.63 4.61 3f2zA1 ASP 324 HB2 0.05 -0.02 0.10 -0.04 2.71 2.80 3f2zA1 ASP 324 HB3 0.05 0.09 0.03 -0.04 2.70 2.83 3f2zA1 GLY 325 H 0.01 0.15 -0.37 -0.55 8.43 7.67 3f2zA1 GLY 325 HA2 -0.04 0.02 0.19 -0.51 4.01 3.67 3f2zA1 GLY 325 HA3 -0.05 0.08 0.43 -0.51 4.01 3.96 3f2zA1 ASN 326 H 0.04 0.10 -0.36 -0.55 8.53 7.76 3f2zA1 ASN 326 HA 0.01 0.11 0.82 -0.75 4.76 4.95 3f2zA1 ASN 326 HB2 0.02 0.09 -0.08 -0.04 2.88 2.88 3f2zA1 ASN 326 HB3 0.04 0.03 0.09 -0.04 2.79 2.91 3f2zA1 ASN 326 HD21 -0.01 -0.00 -0.04 -0.04 7.03 6.94 3f2zA1 ASN 326 HD22 0.00 0.04 -0.03 -0.04 7.74 7.71 3f2zA1 ILE 327 H 0.02 0.18 0.12 -0.55 8.25 8.02 3f2zA1 ILE 327 HA 0.07 0.15 0.33 -0.75 4.18 3.98 3f2zA1 ILE 327 HB 0.03 -0.05 0.10 -0.04 1.89 1.92 3f2zA1 ILE 327 HG12 0.03 0.03 -0.03 -0.04 1.49 1.47 3f2zA1 ILE 327 HG13 0.02 0.01 -0.05 -0.04 1.21 1.15 3f2zA1 ILE 327 HG23 0.04 0.01 -0.07 -0.04 0.93 0.87 3f2zA1 ILE 327 HD13 0.01 -0.01 -0.00 -0.04 0.88 0.84 3f2zA1 GLU 328 H 0.03 -0.03 -0.29 -0.55 8.60 7.76 3f2zA1 GLU 328 HA 0.07 0.18 0.50 -0.75 4.29 4.29 3f2zA1 GLU 328 HB2 -0.00 -0.03 0.02 -0.04 2.09 2.03 3f2zA1 GLU 328 HB3 0.00 0.01 0.11 -0.04 1.99 2.08 3f2zA1 GLU 328 HG2 0.02 -0.07 -0.03 -0.04 2.34 2.22 3f2zA1 GLU 328 HG3 0.01 -0.01 0.00 -0.04 2.34 2.30 3f2zA1 THR 329 H 0.03 0.39 -0.34 -0.55 8.28 7.81 3f2zA1 THR 329 HA -0.29 0.14 1.01 -0.75 4.39 4.50 3f2zA1 THR 329 HB -0.36 -0.11 0.13 -0.04 4.32 3.94 3f2zA1 THR 329 HG23 -0.16 -0.02 -0.04 -0.04 1.22 0.96 3f2zA1 PHE 330 H -0.58 0.05 0.18 -0.55 8.34 7.44 3f2zA1 PHE 330 HA 0.19 0.41 0.70 -0.75 4.62 5.17 3f2zA1 PHE 330 HB2 0.14 0.02 -0.32 -0.04 3.15 2.94 3f2zA1 PHE 330 HB3 0.12 0.08 -0.40 -0.04 3.06 2.82 3f2zA1 PHE 330 HD2 0.08 0.09 -0.45 -0.04 7.28 6.96 3f2zA1 PHE 330 HE2 0.10 0.01 -0.08 -0.04 7.38 7.37 3f2zA1 PHE 330 HZ 0.05 -0.00 -0.05 -0.04 7.32 7.28 3f2zA1 TRP 331 H 0.52 0.45 -0.02 -0.55 7.97 8.37 3f2zA1 TRP 331 HA 0.18 0.13 0.31 -0.75 4.62 4.49 3f2zA1 TRP 331 HB2 0.08 0.01 0.01 -0.04 3.23 3.30 3f2zA1 TRP 331 HB3 0.13 0.02 0.06 -0.04 3.23 3.40 3f2zA1 TRP 331 HD1 -0.10 -0.16 -0.25 -0.04 7.22 6.66 3f2zA1 TRP 331 HE1 -0.11 0.51 0.16 -0.04 10.20 10.71 3f2zA1 TRP 331 HE3 0.06 -0.05 -0.20 -0.04 7.59 7.36 3f2zA1 TRP 331 HZ2 -0.19 -0.02 -0.15 -0.04 7.44 7.05 3f2zA1 TRP 331 HZ3 -0.03 -0.04 -0.30 -0.04 7.13 6.72 3f2zA1 TRP 331 HH2 0.10 -0.01 -0.18 -0.04 7.19 7.05 3f2zA1 HIS 332 H -0.27 0.58 0.21 -0.55 8.41 8.39 3f2zA1 HIS 332 HA -0.71 0.31 0.88 -0.75 4.63 4.35 3f2zA1 HIS 332 HB2 0.26 -0.04 -0.04 -0.04 3.26 3.41 3f2zA1 HIS 332 HB3 -0.03 -0.08 0.09 -0.04 3.20 3.14 3f2zA1 HIS 332 HD2 -0.07 -0.01 -0.06 -0.04 6.97 6.79 3f2zA1 HIS 332 HE1 -0.01 -0.05 -0.03 -0.04 7.75 7.62 3f2zA1 SER 333 H -1.03 0.50 0.20 -0.55 8.46 7.58 3f2zA1 SER 333 HA -0.38 0.01 0.35 -0.75 4.49 3.71 3f2zA1 SER 333 HB2 -0.23 0.06 0.05 -0.04 3.95 3.79 3f2zA1 SER 333 HB3 -0.32 -0.05 0.02 -0.04 3.93 3.53 3f2zA1 ARG 334 H -0.11 0.04 0.03 -0.55 8.46 7.86 3f2zA1 ARG 334 HA -0.14 -0.07 0.28 -0.75 4.34 3.66 3f2zA1 ARG 334 HB2 -0.06 0.04 0.20 -0.04 1.90 2.05 3f2zA1 ARG 334 HB3 -0.03 -0.05 0.10 -0.04 1.80 1.78 3f2zA1 ARG 334 HG2 -0.10 0.17 -0.24 -0.04 1.67 1.46 3f2zA1 ARG 334 HG3 -0.19 -0.20 0.17 -0.04 1.67 1.40 3f2zA1 ARG 334 HD2 -0.05 -0.08 0.08 -0.04 3.22 3.13 3f2zA1 ARG 334 HD3 -0.03 0.03 -0.10 -0.04 3.22 3.08 3f2zA1 TRP 335 H -0.43 -0.14 0.22 -0.55 7.97 7.08 3f2zA1 TRP 335 HA -0.01 0.19 0.46 -0.75 4.62 4.50 3f2zA1 TRP 335 HB2 -0.04 -0.04 0.02 -0.04 3.23 3.13 3f2zA1 TRP 335 HB3 -0.03 0.12 -0.08 -0.04 3.23 3.20 3f2zA1 TRP 335 HD1 -0.52 0.19 -0.05 -0.04 7.22 6.80 3f2zA1 TRP 335 HE1 -0.32 0.03 -0.09 -0.04 10.20 9.78 3f2zA1 TRP 335 HE3 -0.05 -0.03 -0.34 -0.04 7.59 7.14 3f2zA1 TRP 335 HZ2 -0.09 0.22 -0.07 -0.04 7.44 7.47 3f2zA1 TRP 335 HZ3 -0.04 -0.01 -0.02 -0.04 7.13 7.02 3f2zA1 TRP 335 HH2 -0.05 0.06 0.03 -0.04 7.19 7.19 3f2zA1 GLN 336 H -1.05 -0.08 0.20 -0.55 8.47 6.99 3f2zA1 GLN 336 HA -0.23 0.09 0.61 -0.75 4.36 4.06 3f2zA1 GLN 336 HB2 -1.78 -0.02 0.17 -0.04 2.15 0.47 3f2zA1 GLN 336 HB3 -0.67 -0.08 0.20 -0.04 2.02 1.43 3f2zA1 GLN 336 HG2 -0.25 0.06 -0.09 -0.04 2.40 2.08 3f2zA1 GLN 336 HG3 -0.26 0.03 0.07 -0.04 2.39 2.19 3f2zA1 GLN 336 HE21 -0.07 0.07 -0.03 -0.04 6.97 6.89 3f2zA1 GLN 336 HE22 -0.05 0.03 0.01 -0.04 7.69 7.63 3f2zA1 GLY 337 H -0.04 0.13 0.22 -0.55 8.43 8.19 3f2zA1 GLY 337 HA2 -0.03 -0.02 0.35 -0.51 4.01 3.81 3f2zA1 GLY 337 HA3 -0.07 0.11 0.65 -0.51 4.01 4.20 3f2zA1 GLY 338 H 0.03 0.23 -0.28 -0.55 8.43 7.85 3f2zA1 GLY 338 HA2 0.06 -0.06 0.30 -0.51 4.01 3.80 3f2zA1 GLY 338 HA3 0.03 0.19 0.68 -0.51 4.01 4.40 3f2zA1 SER 339 H 0.07 0.02 0.08 -0.55 8.46 8.09 3f2zA1 SER 339 HA 0.08 0.28 0.45 -0.75 4.49 4.55 3f2zA1 SER 339 HB2 0.14 0.09 0.11 -0.04 3.95 4.25 3f2zA1 SER 339 HB3 0.12 -0.03 0.08 -0.04 3.93 4.06 3f2zA1 ASP 340 H 0.11 0.17 0.17 -0.55 8.40 8.31 3f2zA1 ASP 340 HA 0.09 0.21 0.80 -0.75 4.63 4.97 3f2zA1 ASP 340 HB2 0.06 -0.12 0.06 -0.04 2.71 2.67 3f2zA1 ASP 340 HB3 0.13 0.13 0.03 -0.04 2.70 2.95 3f2zA1 PRO 341 HA 0.08 -0.02 0.51 -0.51 4.44 4.50 3f2zA1 PRO 341 HB2 0.03 0.20 -0.00 -0.04 2.28 2.46 3f2zA1 PRO 341 HB3 0.04 -0.04 0.07 -0.04 2.02 2.05 3f2zA1 PRO 341 HG2 0.06 0.07 0.05 -0.04 2.03 2.17 3f2zA1 PRO 341 HG3 0.04 0.01 0.06 -0.04 2.03 2.10 3f2zA1 PRO 341 HD2 0.09 0.10 0.20 -0.04 3.68 4.02 3f2zA1 PRO 341 HD3 0.07 0.15 0.14 -0.04 3.65 3.96 3f2zA1 LEU 342 H -0.09 0.01 0.08 -0.55 8.37 7.83 3f2zA1 LEU 342 HA -0.47 0.06 0.31 -0.75 4.35 3.50 3f2zA1 LEU 342 HB2 -0.16 -0.09 0.03 -0.04 1.64 1.38 3f2zA1 LEU 342 HB3 -0.24 -0.01 -0.10 -0.04 1.64 1.25 3f2zA1 LEU 342 HG -0.37 -0.03 -0.13 -0.04 1.64 1.07 3f2zA1 LEU 342 HD13 -0.15 0.02 -0.22 -0.04 0.93 0.53 3f2zA1 LEU 342 HD23 -0.92 0.08 -0.10 -0.04 0.89 -0.10 3f2zA1 PRO 343 HA -0.22 0.16 0.37 -0.51 4.44 4.23 3f2zA1 PRO 343 HB2 -0.06 0.07 -0.12 -0.04 2.28 2.13 3f2zA1 PRO 343 HB3 -0.09 -0.23 0.13 -0.04 2.02 1.79 3f2zA1 PRO 343 HG2 -0.03 0.04 -0.02 -0.04 2.03 1.98 3f2zA1 PRO 343 HG3 -0.05 0.00 0.04 -0.04 2.03 1.98 3f2zA1 PRO 343 HD2 -0.02 0.15 0.26 -0.04 3.68 4.03 3f2zA1 PRO 343 HD3 -0.05 0.02 0.20 -0.04 3.65 3.78 3f2zA1 TYR 344 H -0.09 0.52 0.28 -0.55 8.29 8.44 3f2zA1 TYR 344 HA 0.04 0.20 0.99 -0.75 4.56 5.03 3f2zA1 TYR 344 HB2 0.09 -0.06 0.08 -0.04 3.06 3.13 3f2zA1 TYR 344 HB3 0.16 -0.00 0.02 -0.04 2.98 3.12 3f2zA1 TYR 344 HD2 0.20 0.08 -0.18 -0.04 7.15 7.21 3f2zA1 TYR 344 HE2 0.07 0.07 -0.43 -0.04 6.85 6.52 3f2zA1 GLU 345 H 0.08 0.13 0.25 -0.55 8.60 8.50 3f2zA1 GLU 345 HA -0.10 0.43 0.86 -0.75 4.29 4.73 3f2zA1 GLU 345 HB2 -0.17 0.06 0.01 -0.04 2.09 1.95 3f2zA1 GLU 345 HB3 -0.11 -0.00 -0.12 -0.04 1.99 1.71 3f2zA1 GLU 345 HG2 -0.05 -0.03 -0.05 -0.04 2.34 2.17 3f2zA1 GLU 345 HG3 -0.09 -0.05 -0.27 -0.04 2.34 1.89 3f2zA1 ILE 346 H -0.15 0.61 0.31 -0.55 8.25 8.47 3f2zA1 ILE 346 HA -0.04 0.20 0.82 -0.75 4.18 4.41 3f2zA1 ILE 346 HB -0.25 -0.06 0.14 -0.04 1.89 1.68 3f2zA1 ILE 346 HG12 -0.36 0.02 0.13 -0.04 1.49 1.23 3f2zA1 ILE 346 HG13 -0.54 -0.09 -0.44 -0.04 1.21 0.10 3f2zA1 ILE 346 HG23 -0.10 0.02 -0.10 -0.04 0.93 0.71 3f2zA1 ILE 346 HD13 -1.54 0.01 -0.06 -0.04 0.88 -0.76 3f2zA1 ILE 347 H 0.01 0.58 0.29 -0.55 8.25 8.58 3f2zA1 ILE 347 HA 0.02 0.29 1.15 -0.75 4.18 4.89 3f2zA1 ILE 347 HB 0.05 -0.12 0.14 -0.04 1.89 1.92 3f2zA1 ILE 347 HG12 -0.33 0.03 -0.13 -0.04 1.49 1.02 3f2zA1 ILE 347 HG13 -0.15 -0.09 -0.23 -0.04 1.21 0.69 3f2zA1 ILE 347 HG23 0.33 0.02 -0.17 -0.04 0.93 1.07 3f2zA1 ILE 347 HD13 -0.11 0.01 -0.13 -0.04 0.88 0.61 3f2zA1 ILE 348 H 0.11 0.80 0.42 -0.55 8.25 9.02 3f2zA1 ILE 348 HA 0.05 0.21 1.06 -0.75 4.18 4.75 3f2zA1 ILE 348 HB -0.14 -0.05 0.15 -0.04 1.89 1.81 3f2zA1 ILE 348 HG12 0.07 0.03 -0.16 -0.04 1.49 1.39 3f2zA1 ILE 348 HG13 0.02 -0.11 -0.38 -0.04 1.21 0.70 3f2zA1 ILE 348 HG23 -0.30 0.01 -0.13 -0.04 0.93 0.47 3f2zA1 ILE 348 HD13 0.05 0.00 -0.13 -0.04 0.88 0.76 3f2zA1 ASP 349 H 0.04 0.67 0.29 -0.55 8.40 8.86 3f2zA1 ASP 349 HA -0.33 0.19 0.75 -0.75 4.63 4.48 3f2zA1 ASP 349 HB2 0.16 -0.07 -0.00 -0.04 2.71 2.75 3f2zA1 ASP 349 HB3 0.01 0.00 0.09 -0.04 2.70 2.75 3f2zA1 ASN 351 HA -0.21 -0.08 0.17 -0.75 4.76 3.88 3f2zA1 ASN 351 HB2 -0.06 0.09 0.17 -0.04 2.88 3.04 3f2zA1 ASN 351 HB3 -0.20 -0.08 0.19 -0.04 2.79 2.66 3f2zA1 ASN 351 HD21 -0.00 -0.13 -0.05 -0.04 7.03 6.81 3f2zA1 ASN 351 HD22 0.03 0.39 0.28 -0.04 7.74 8.40 3f2zA1 HIS 352 H -0.10 0.48 0.27 -0.55 8.41 8.51 3f2zA1 HIS 352 HA -0.02 0.05 0.54 -0.75 4.63 4.44 3f2zA1 HIS 352 HB2 0.05 -0.00 -0.06 -0.04 3.26 3.21 3f2zA1 HIS 352 HB3 0.03 -0.02 0.04 -0.04 3.20 3.20 3f2zA1 HIS 352 HD2 0.24 -0.00 -0.25 -0.04 6.97 6.91 3f2zA1 HIS 352 HE1 0.03 -0.06 0.01 -0.04 7.75 7.69 3f2zA1 ARG 353 H 0.05 0.17 0.19 -0.55 8.46 8.33 3f2zA1 ARG 353 HA -0.04 0.24 0.80 -0.75 4.34 4.58 3f2zA1 ARG 353 HB2 -0.02 0.01 0.07 -0.04 1.90 1.93 3f2zA1 ARG 353 HB3 0.01 0.02 0.17 -0.04 1.80 1.95 3f2zA1 ARG 353 HG2 -0.01 -0.03 -0.19 -0.04 1.67 1.39 3f2zA1 ARG 353 HG3 -0.03 -0.03 -0.12 -0.04 1.67 1.45 3f2zA1 ARG 353 HD2 -0.02 0.02 -0.03 -0.04 3.22 3.15 3f2zA1 ARG 353 HD3 -0.01 0.02 -0.05 -0.04 3.22 3.14 3f2zA1 VAL 354 H -0.02 0.58 0.31 -0.55 8.24 8.56 3f2zA1 VAL 354 HA 0.01 0.21 1.00 -0.75 4.13 4.61 3f2zA1 VAL 354 HB -0.02 0.06 -0.02 -0.04 2.12 2.10 3f2zA1 VAL 354 HG13 0.02 -0.03 -0.53 -0.04 0.97 0.39 3f2zA1 VAL 354 HG23 0.06 0.01 -0.40 -0.04 0.95 0.57 3f2zA1 LYS 355 H 0.01 0.65 0.27 -0.55 8.42 8.80 3f2zA1 LYS 355 HA 0.00 0.16 0.95 -0.75 4.32 4.68 3f2zA1 LYS 355 HB2 0.01 -0.03 0.11 -0.04 1.87 1.92 3f2zA1 LYS 355 HB3 0.01 -0.06 0.23 -0.04 1.79 1.93 3f2zA1 LYS 355 HG2 0.01 0.05 -0.20 -0.04 1.46 1.28 3f2zA1 LYS 355 HG3 0.01 0.00 -0.07 -0.04 1.46 1.37 3f2zA1 LYS 355 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 3f2zA1 LYS 355 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 3f2zA1 LYS 355 HE2 0.02 0.03 -0.07 -0.04 2.99 2.93 3f2zA1 LYS 355 HE3 0.01 -0.00 -0.08 -0.04 2.99 2.88 3f2zA1 ILE 356 H 0.00 0.80 0.34 -0.55 8.25 8.85 3f2zA1 ILE 356 HA -0.00 0.02 0.45 -0.75 4.18 3.90 3f2zA1 ILE 356 HB 0.00 0.02 0.08 -0.04 1.89 1.96 3f2zA1 ILE 356 HG12 -0.02 -0.03 -0.16 -0.04 1.49 1.24 3f2zA1 ILE 356 HG13 -0.01 0.09 -0.11 -0.04 1.21 1.14 3f2zA1 ILE 356 HG23 -0.04 -0.00 -0.25 -0.04 0.93 0.60 3f2zA1 ILE 356 HD13 -0.02 -0.02 -0.16 -0.04 0.88 0.64 3f2zA1 ALA 357 H -0.01 0.62 0.52 -0.55 8.40 8.98 3f2zA1 ALA 357 HA 0.03 0.15 0.91 -0.75 4.34 4.67 3f2zA1 ALA 357 HB3 0.01 -0.02 -0.00 -0.04 1.41 1.36 3f2zA1 GLN 358 H -0.06 0.48 0.38 -0.55 8.47 8.72 3f2zA1 GLN 358 HA -0.17 0.22 0.86 -0.75 4.36 4.52 3f2zA1 GLN 358 HB2 -0.19 -0.10 -0.03 -0.04 2.15 1.78 3f2zA1 GLN 358 HB3 -0.33 0.00 -0.05 -0.04 2.02 1.60 3f2zA1 GLN 358 HG2 -0.91 -0.06 -0.18 -0.04 2.40 1.21 3f2zA1 GLN 358 HG3 -0.44 0.22 -0.04 -0.04 2.39 2.08 3f2zA1 GLN 358 HE21 0.08 -0.04 -0.12 -0.04 6.97 6.86 3f2zA1 GLN 358 HE22 0.13 0.12 -0.12 -0.04 7.69 7.78 3f2zA1 ILE 359 H -0.25 0.54 0.35 -0.55 8.25 8.34 3f2zA1 ILE 359 HA -0.14 0.28 1.01 -0.75 4.18 4.57 3f2zA1 ILE 359 HB -0.76 -0.05 0.07 -0.04 1.89 1.11 3f2zA1 ILE 359 HG12 -0.19 0.06 0.00 -0.04 1.49 1.32 3f2zA1 ILE 359 HG13 -0.26 -0.07 -0.32 -0.04 1.21 0.52 3f2zA1 ILE 359 HG23 -0.38 0.02 -0.09 -0.04 0.93 0.44 3f2zA1 ILE 359 HD13 -0.44 -0.01 -0.11 -0.04 0.88 0.29 3f2zA1 GLU 360 H -0.04 0.64 0.29 -0.55 8.60 8.94 3f2zA1 GLU 360 HA -0.16 0.39 1.17 -0.75 4.29 4.92 3f2zA1 GLU 360 HB2 -0.03 -0.11 -0.01 -0.04 2.09 1.91 3f2zA1 GLU 360 HB3 -0.07 0.03 -0.09 -0.04 1.99 1.83 3f2zA1 GLU 360 HG2 -0.18 0.03 -0.14 -0.04 2.34 2.01 3f2zA1 GLU 360 HG3 -0.12 -0.08 -0.34 -0.04 2.34 1.76 3f2zA1 LEU 361 H -0.04 0.49 0.30 -0.55 8.37 8.57 3f2zA1 LEU 361 HA 0.19 0.34 0.99 -0.75 4.35 5.12 3f2zA1 LEU 361 HB2 0.37 -0.03 0.11 -0.04 1.64 2.05 3f2zA1 LEU 361 HB3 0.42 0.01 -0.03 -0.04 1.64 2.00 3f2zA1 LEU 361 HG 0.67 -0.04 -0.26 -0.04 1.64 1.98 3f2zA1 LEU 361 HD13 0.54 -0.01 -0.11 -0.04 0.93 1.31 3f2zA1 LEU 361 HD23 0.36 0.04 0.01 -0.04 0.89 1.26 3f2zA1 LEU 362 H 0.15 0.63 0.24 -0.55 8.37 8.85 3f2zA1 LEU 362 HA 0.02 0.16 0.80 -0.75 4.35 4.57 3f2zA1 LEU 362 HB2 0.05 -0.06 -0.02 -0.04 1.64 1.57 3f2zA1 LEU 362 HB3 0.10 -0.13 0.21 -0.04 1.64 1.78 3f2zA1 LEU 362 HG 0.06 0.20 -0.13 -0.04 1.64 1.74 3f2zA1 LEU 362 HD13 0.01 0.01 -0.06 -0.04 0.93 0.85 3f2zA1 LEU 362 HD23 0.05 -0.01 -0.06 -0.04 0.89 0.83 3f2zA1 PRO 363 HA 0.29 0.03 0.52 -0.51 4.44 4.77 3f2zA1 PRO 363 HB2 0.02 0.16 -0.06 -0.04 2.28 2.35 3f2zA1 PRO 363 HB3 0.17 -0.07 0.13 -0.04 2.02 2.21 3f2zA1 PRO 363 HG2 -0.23 0.06 0.14 -0.04 2.03 1.96 3f2zA1 PRO 363 HG3 -0.48 -0.06 0.07 -0.04 2.03 1.52 3f2zA1 PRO 363 HD2 -0.04 0.25 -0.07 -0.04 3.68 3.78 3f2zA1 PRO 363 HD3 -0.08 0.17 0.28 -0.04 3.65 3.99 3f2zA1 ARG 364 H 0.08 0.27 0.17 -0.55 8.46 8.44 3f2zA1 ARG 364 HA -0.03 0.09 0.40 -0.75 4.34 4.05 3f2zA1 ARG 364 HB2 -0.31 -0.03 -0.04 -0.04 1.90 1.47 3f2zA1 ARG 364 HB3 -0.13 -0.07 0.04 -0.04 1.80 1.60 3f2zA1 ARG 364 HG2 -0.17 0.12 -0.26 -0.04 1.67 1.32 3f2zA1 ARG 364 HG3 -0.47 0.01 -0.08 -0.04 1.67 1.09 3f2zA1 ARG 364 HD2 -0.78 -0.04 -0.10 -0.04 3.22 2.25 3f2zA1 ARG 364 HD3 -0.26 -0.03 -0.14 -0.04 3.22 2.76 3f2zA1 GLY 365 H 0.02 -0.03 -0.15 -0.55 8.43 7.72 3f2zA1 GLY 365 HA2 0.00 0.26 0.15 -0.51 4.01 3.92 3f2zA1 GLY 365 HA3 0.00 0.09 0.10 -0.51 4.01 3.69 3f2zA1 ARG 366 H -0.00 0.10 0.11 -0.55 8.46 8.11 3f2zA1 ARG 366 HA 0.00 -0.01 0.33 -0.75 4.34 3.90 3f2zA1 ARG 366 HB2 0.00 0.15 -0.17 -0.04 1.90 1.84 3f2zA1 ARG 366 HB3 0.01 -0.04 0.15 -0.04 1.80 1.88 3f2zA1 ARG 366 HG2 0.01 -0.07 0.04 -0.04 1.67 1.61 3f2zA1 ARG 366 HG3 0.01 0.13 -0.08 -0.04 1.67 1.69 3f2zA1 ARG 366 HD2 0.04 0.04 -0.06 -0.04 3.22 3.20 3f2zA1 ARG 366 HD3 0.03 -0.07 -0.01 -0.04 3.22 3.12 3f2zA1 GLY 367 H -0.01 0.06 -0.32 -0.55 8.43 7.61 3f2zA1 GLY 367 HA2 -0.01 -0.02 0.24 -0.51 4.01 3.71 3f2zA1 GLY 367 HA3 -0.01 0.06 0.39 -0.51 4.01 3.94 3f2zA1 SER 368 H -0.02 0.47 -0.48 -0.55 8.46 7.88 3f2zA1 SER 368 HA -0.04 0.02 0.36 -0.75 4.49 4.07 3f2zA1 SER 368 HB2 -0.09 -0.03 -0.08 -0.04 3.95 3.71 3f2zA1 SER 368 HB3 -0.07 0.09 -0.05 -0.04 3.93 3.86 3f2zA1 ASN 369 H -0.05 0.13 0.10 -0.55 8.53 8.16 3f2zA1 ASN 369 HA -0.02 0.10 0.76 -0.75 4.76 4.85 3f2zA1 ASN 369 HB2 -0.04 0.04 0.10 -0.04 2.88 2.95 3f2zA1 ASN 369 HB3 -0.06 -0.02 0.17 -0.04 2.79 2.85 3f2zA1 ASN 369 HD21 -0.03 -0.03 -0.04 -0.04 7.03 6.89 3f2zA1 ASN 369 HD22 -0.05 -0.00 -0.01 -0.04 7.74 7.64 3f2zA1 ASN 370 H -0.00 0.21 -0.10 -0.55 8.53 8.09 3f2zA1 ASN 370 HA -0.08 0.13 0.51 -0.75 4.76 4.57 3f2zA1 ASN 370 HB2 -0.08 0.08 -0.32 -0.04 2.88 2.52 3f2zA1 ASN 370 HB3 0.04 0.01 0.04 -0.04 2.79 2.84 3f2zA1 ASN 370 HD21 0.19 0.20 0.20 -0.04 7.03 7.58 3f2zA1 ASN 370 HD22 0.17 -0.11 0.14 -0.04 7.74 7.90 3f2zA1 PRO 371 HA 0.05 0.16 0.27 -0.51 4.44 4.41 3f2zA1 PRO 371 HB2 0.01 0.07 0.19 -0.04 2.28 2.51 3f2zA1 PRO 371 HB3 0.01 0.00 0.07 -0.04 2.02 2.06 3f2zA1 PRO 371 HG2 -0.01 -0.02 0.00 -0.04 2.03 1.95 3f2zA1 PRO 371 HG3 -0.01 0.02 0.01 -0.04 2.03 2.01 3f2zA1 PRO 371 HD2 -0.04 0.31 -0.02 -0.04 3.68 3.89 3f2zA1 PRO 371 HD3 -0.03 0.05 -0.24 -0.04 3.65 3.39 3f2zA1 ILE 372 H -0.08 0.19 -0.42 -0.55 8.25 7.39 3f2zA1 ILE 372 HA -0.09 -0.04 0.54 -0.75 4.18 3.83 3f2zA1 ILE 372 HB -0.98 0.02 -0.03 -0.04 1.89 0.86 3f2zA1 ILE 372 HG12 -0.19 0.03 -0.00 -0.04 1.49 1.29 3f2zA1 ILE 372 HG13 -0.26 -0.01 -0.01 -0.04 1.21 0.89 3f2zA1 ILE 372 HG23 -0.30 -0.01 -0.18 -0.04 0.93 0.40 3f2zA1 ILE 372 HD13 -0.58 -0.03 -0.07 -0.04 0.88 0.16 3f2zA1 LYS 373 H -0.01 0.01 0.23 -0.55 8.42 8.09 3f2zA1 LYS 373 HA 0.13 0.31 1.01 -0.75 4.32 5.01 3f2zA1 LYS 373 HB2 0.02 -0.00 0.04 -0.04 1.87 1.88 3f2zA1 LYS 373 HB3 0.05 -0.03 0.06 -0.04 1.79 1.82 3f2zA1 LYS 373 HG2 0.05 -0.01 -0.05 -0.04 1.46 1.41 3f2zA1 LYS 373 HG3 0.02 0.16 -0.06 -0.04 1.46 1.54 3f2zA1 LYS 373 HD2 0.01 0.04 -0.01 -0.04 1.69 1.69 3f2zA1 LYS 373 HD3 0.02 -0.06 0.02 -0.04 1.68 1.63 3f2zA1 LYS 373 HE2 0.02 -0.05 0.01 -0.04 2.99 2.94 3f2zA1 LYS 373 HE3 0.01 0.09 0.05 -0.04 2.99 3.11 3f2zA1 VAL 374 H -0.00 0.07 0.17 -0.55 8.24 7.94 3f2zA1 VAL 374 HA 0.07 0.35 1.06 -0.75 4.13 4.85 3f2zA1 VAL 374 HB -0.02 -0.08 0.07 -0.04 2.12 2.05 3f2zA1 VAL 374 HG13 -0.03 0.00 -0.13 -0.04 0.97 0.77 3f2zA1 VAL 374 HG23 0.01 -0.00 -0.17 -0.04 0.95 0.75 3f2zA1 VAL 375 H 0.02 0.64 0.28 -0.55 8.24 8.62 3f2zA1 VAL 375 HA -0.15 0.26 1.04 -0.75 4.13 4.53 3f2zA1 VAL 375 HB -0.41 0.04 0.07 -0.04 2.12 1.78 3f2zA1 VAL 375 HG13 -0.00 -0.02 -0.22 -0.04 0.97 0.69 3f2zA1 VAL 375 HG23 -0.17 0.00 -0.21 -0.04 0.95 0.53 3f2zA1 ARG 376 H -0.32 0.71 0.45 -0.55 8.46 8.74 3f2zA1 ARG 376 HA -0.11 0.27 1.05 -0.75 4.34 4.79 3f2zA1 ARG 376 HB2 -0.14 -0.06 0.05 -0.04 1.90 1.70 3f2zA1 ARG 376 HB3 -0.07 0.01 0.08 -0.04 1.80 1.77 3f2zA1 ARG 376 HG2 -0.09 -0.00 0.03 -0.04 1.67 1.57 3f2zA1 ARG 376 HG3 -0.10 -0.03 -0.37 -0.04 1.67 1.13 3f2zA1 ARG 376 HD2 -0.07 0.01 -0.08 -0.04 3.22 3.04 3f2zA1 ARG 376 HD3 -0.09 -0.04 -0.10 -0.04 3.22 2.96 3f2zA1 PHE 377 H 0.15 0.51 0.33 -0.55 8.34 8.78 3f2zA1 PHE 377 HA 0.02 0.38 1.11 -0.75 4.62 5.38 3f2zA1 PHE 377 HB2 0.14 -0.05 -0.02 -0.04 3.15 3.18 3f2zA1 PHE 377 HB3 0.07 0.06 0.03 -0.04 3.06 3.18 3f2zA1 PHE 377 HD2 0.08 0.04 -0.13 -0.04 7.28 7.24 3f2zA1 PHE 377 HE2 -0.44 -0.01 -0.16 -0.04 7.38 6.73 3f2zA1 PHE 377 HZ 0.06 -0.00 -0.20 -0.04 7.32 7.14 3f2zA1 GLU 378 H 0.19 0.59 0.39 -0.55 8.60 9.22 3f2zA1 GLU 378 HA 0.22 0.25 1.01 -0.75 4.29 5.02 3f2zA1 GLU 378 HB2 -0.01 -0.05 -0.04 -0.04 2.09 1.95 3f2zA1 GLU 378 HB3 0.39 -0.00 -0.02 -0.04 1.99 2.32 3f2zA1 GLU 378 HG2 0.07 0.00 -0.18 -0.04 2.34 2.19 3f2zA1 GLU 378 HG3 -0.02 -0.05 -0.39 -0.04 2.34 1.84 3f2zA1 ALA 379 H 0.34 0.52 0.36 -0.55 8.40 9.07 3f2zA1 ALA 379 HA 0.29 0.29 0.96 -0.75 4.34 5.13 3f2zA1 ALA 379 HB3 0.08 0.01 -0.08 -0.04 1.41 1.38 3f2zA1 SER 380 H -0.18 0.64 0.33 -0.55 8.46 8.70 3f2zA1 SER 380 HA -0.37 0.22 0.93 -0.75 4.49 4.52 3f2zA1 SER 380 HB2 -2.27 0.10 -0.35 -0.04 3.95 1.40 3f2zA1 SER 380 HB3 -1.47 0.03 -0.06 -0.04 3.93 2.39 3f2zA1 GLU 381 H -0.18 0.25 0.28 -0.55 8.60 8.40 3f2zA1 GLU 381 HA -0.06 -0.00 0.79 -0.75 4.29 4.26 3f2zA1 GLU 381 HB2 -0.08 -0.04 0.19 -0.04 2.09 2.11 3f2zA1 GLU 381 HB3 -0.05 0.05 0.05 -0.04 1.99 1.99 3f2zA1 GLU 381 HG2 -0.06 0.10 0.15 -0.04 2.34 2.48 3f2zA1 GLU 381 HG3 -0.05 0.00 0.08 -0.04 2.34 2.33 3f2zA1 ASP 382 H -0.21 -0.01 0.12 -0.55 8.40 7.75 3f2zA1 ASP 382 HA -0.00 0.32 0.74 -0.75 4.63 4.93 3f2zA1 ASP 382 HB2 -0.08 0.09 0.10 -0.04 2.71 2.78 3f2zA1 ASP 382 HB3 -0.07 0.06 0.01 -0.04 2.70 2.67 3f2zA1 GLY 383 H -0.50 -0.02 -0.14 -0.55 8.43 7.22 3f2zA1 GLY 383 HA2 -1.17 0.04 0.18 -0.51 4.01 2.55 3f2zA1 GLY 383 HA3 -0.86 0.25 0.61 -0.51 4.01 3.49 3f2zA1 THR 384 H -0.33 -0.16 -0.24 -0.55 8.28 7.00 3f2zA1 THR 384 HA 0.01 0.26 0.82 -0.75 4.39 4.73 3f2zA1 THR 384 HB -0.09 -0.08 -0.01 -0.04 4.32 4.10 3f2zA1 THR 384 HG23 -0.00 0.01 -0.11 -0.04 1.22 1.07 3f2zA1 ASN 385 H -0.26 -0.09 0.10 -0.55 8.53 7.73 3f2zA1 ASN 385 HA -0.01 0.20 0.83 -0.75 4.76 5.03 3f2zA1 ASN 385 HB2 -0.13 -0.12 0.20 -0.04 2.88 2.78 3f2zA1 ASN 385 HB3 -0.05 0.10 0.02 -0.04 2.79 2.82 3f2zA1 ASN 385 HD21 -0.04 0.07 -0.02 -0.04 7.03 7.00 3f2zA1 ASN 385 HD22 -0.08 -0.08 0.05 -0.04 7.74 7.59 3f2zA1 TRP 386 H 0.21 0.22 0.16 -0.55 7.97 8.02 3f2zA1 TRP 386 HA -0.00 0.27 0.82 -0.75 4.62 4.95 3f2zA1 TRP 386 HB2 -0.02 0.00 -0.01 -0.04 3.23 3.17 3f2zA1 TRP 386 HB3 -0.00 0.00 -0.14 -0.04 3.23 3.05 3f2zA1 TRP 386 HD1 -0.05 0.18 -0.21 -0.04 7.22 7.11 3f2zA1 TRP 386 HE1 -0.11 0.18 -0.27 -0.04 10.20 9.97 3f2zA1 TRP 386 HE3 0.01 -0.02 -0.40 -0.04 7.59 7.14 3f2zA1 TRP 386 HZ2 -0.15 0.08 -0.19 -0.04 7.44 7.14 3f2zA1 TRP 386 HZ3 0.03 0.07 -0.57 -0.04 7.13 6.63 3f2zA1 TRP 386 HH2 0.04 0.04 -0.36 -0.04 7.19 6.87 3f2zA1 GLU 387 H 0.22 0.58 0.38 -0.55 8.60 9.24 3f2zA1 GLU 387 HA 0.11 0.14 0.92 -0.75 4.29 4.70 3f2zA1 GLU 387 HB2 0.07 0.09 0.07 -0.04 2.09 2.27 3f2zA1 GLU 387 HB3 0.05 -0.01 -0.01 -0.04 1.99 1.98 3f2zA1 GLU 387 HG2 0.05 0.13 0.10 -0.04 2.34 2.58 3f2zA1 GLU 387 HG3 0.10 -0.08 -0.07 -0.04 2.34 2.25 3f2zA1 SER 388 H 0.08 0.14 0.16 -0.55 8.46 8.30 3f2zA1 SER 388 HA 0.11 0.17 0.85 -0.75 4.49 4.87 3f2zA1 SER 388 HB2 0.04 0.01 0.11 -0.04 3.95 4.07 3f2zA1 SER 388 HB3 0.04 0.00 0.16 -0.04 3.93 4.10 3f2zA1 ILE 389 H 0.17 0.69 0.37 -0.55 8.25 8.93 3f2zA1 ILE 389 HA 0.11 0.20 0.93 -0.75 4.18 4.68 3f2zA1 ILE 389 HB 0.14 0.07 0.14 -0.04 1.89 2.20 3f2zA1 ILE 389 HG12 0.23 0.01 -0.36 -0.04 1.49 1.33 3f2zA1 ILE 389 HG13 0.28 -0.02 -0.19 -0.04 1.21 1.24 3f2zA1 ILE 389 HG23 0.11 0.02 -0.28 -0.04 0.93 0.74 3f2zA1 ILE 389 HD13 0.08 0.00 -0.19 -0.04 0.88 0.73 3f2zA1 GLY 390 H 0.11 0.09 0.11 -0.55 8.43 8.20 3f2zA1 GLY 390 HA2 -0.10 0.01 0.27 -0.51 4.01 3.68 3f2zA1 GLY 390 HA3 -0.03 0.25 0.88 -0.51 4.01 4.60 3f2zA1 GLN 391 H -0.43 0.22 0.21 -0.55 8.47 7.92 3f2zA1 GLN 391 HA -0.14 0.27 1.09 -0.75 4.36 4.83 3f2zA1 GLN 391 HB2 -0.12 -0.05 0.04 -0.04 2.15 1.98 3f2zA1 GLN 391 HB3 -0.17 -0.03 0.13 -0.04 2.02 1.90 3f2zA1 GLN 391 HG2 -0.09 0.01 -0.17 -0.04 2.40 2.11 3f2zA1 GLN 391 HG3 -0.08 0.13 0.04 -0.04 2.39 2.44 3f2zA1 GLN 391 HE21 -0.04 -0.01 -0.05 -0.04 6.97 6.83 3f2zA1 GLN 391 HE22 -0.04 0.01 -0.07 -0.04 7.69 7.55 3f2zA1 PHE 392 H 0.01 0.77 0.40 -0.55 8.34 8.97 3f2zA1 PHE 392 HA 0.05 0.13 0.94 -0.75 4.62 4.99 3f2zA1 PHE 392 HB2 -0.48 0.00 -0.09 -0.04 3.15 2.54 3f2zA1 PHE 392 HB3 0.11 0.03 0.07 -0.04 3.06 3.23 3f2zA1 PHE 392 HD2 0.09 0.03 -0.18 -0.04 7.28 7.19 3f2zA1 PHE 392 HE2 0.25 0.05 -0.22 -0.04 7.38 7.42 3f2zA1 PHE 392 HZ 0.15 0.11 -0.26 -0.04 7.32 7.28 3f2zA1 GLY 393 H 0.30 0.09 0.19 -0.55 8.43 8.47 3f2zA1 GLY 393 HA2 0.17 0.32 0.90 -0.51 4.01 4.88 3f2zA1 GLY 393 HA3 0.19 -0.00 0.38 -0.51 4.01 4.07 3f2zA1 PHE 394 H 0.26 0.62 0.20 -0.55 8.34 8.87 3f2zA1 PHE 394 HA 0.21 0.09 0.71 -0.75 4.62 4.88 3f2zA1 PHE 394 HB2 0.12 -0.05 -0.42 -0.04 3.15 2.76 3f2zA1 PHE 394 HB3 0.08 0.05 -0.48 -0.04 3.06 2.67 3f2zA1 PHE 394 HD2 0.14 0.08 -0.25 -0.04 7.28 7.21 3f2zA1 PHE 394 HE2 0.11 -0.02 -0.12 -0.04 7.38 7.30 3f2zA1 PHE 394 HZ 0.09 -0.03 -0.00 -0.04 7.32 7.33 3f2zA1 THR 395 H -0.38 0.26 0.18 -0.55 8.28 7.79 3f2zA1 THR 395 HA 0.13 0.23 0.55 -0.75 4.39 4.55 3f2zA1 THR 395 HB 0.03 0.09 0.01 -0.04 4.32 4.40 3f2zA1 THR 395 HG23 -0.07 -0.04 -0.04 -0.04 1.22 1.04 3f2zA1 ASN 396 H 0.08 0.18 0.09 -0.55 8.53 8.33 3f2zA1 ASN 396 HA 0.06 0.15 0.51 -0.75 4.76 4.73 3f2zA1 ASN 396 HB2 0.16 0.20 0.15 -0.04 2.88 3.34 3f2zA1 ASN 396 HB3 0.06 -0.02 0.16 -0.04 2.79 2.95 3f2zA1 ASN 396 HD21 -0.00 0.00 -0.09 -0.04 7.03 6.89 3f2zA1 ASN 396 HD22 0.02 0.15 -0.00 -0.04 7.74 7.86 3f2zA1 GLN 397 H -0.11 0.43 -0.33 -0.55 8.47 7.91 3f2zA1 GLN 397 HA -0.03 0.03 0.53 -0.75 4.36 4.15 3f2zA1 GLN 397 HB2 -0.04 -0.15 0.13 -0.04 2.15 2.04 3f2zA1 GLN 397 HB3 -0.05 -0.03 0.02 -0.04 2.02 1.92 3f2zA1 GLN 397 HG2 -0.16 0.12 0.05 -0.04 2.40 2.37 3f2zA1 GLN 397 HG3 -0.10 0.30 -0.19 -0.04 2.39 2.36 3f2zA1 GLN 397 HE21 -0.09 -0.04 -0.13 -0.04 6.97 6.68 3f2zA1 GLN 397 HE22 -0.11 0.50 -0.40 -0.04 7.69 7.65 3f2zA1 ASP 398 H -0.02 0.04 0.18 -0.55 8.40 8.04 3f2zA1 ASP 398 HA -0.01 0.24 0.61 -0.75 4.63 4.72 3f2zA1 ASP 398 HB2 -0.01 -0.05 0.14 -0.04 2.71 2.75 3f2zA1 ASP 398 HB3 -0.00 0.06 0.05 -0.04 2.70 2.76 3f2zA1 ALA 399 H -0.03 -0.07 0.02 -0.55 8.40 7.77 3f2zA1 ALA 399 HA -0.03 0.09 0.56 -0.75 4.34 4.21 3f2zA1 ALA 399 HB3 -0.04 -0.01 0.06 -0.04 1.41 1.39 3f2zA1 ALA 400 H -0.04 0.04 0.12 -0.55 8.40 7.97 3f2zA1 ALA 400 HA -0.06 0.18 0.53 -0.75 4.34 4.23 3f2zA1 ALA 400 HB3 -0.06 -0.01 -0.04 -0.04 1.41 1.26 3f2zA1 LEU 401 H -0.16 0.73 0.41 -0.55 8.37 8.79 3f2zA1 LEU 401 HA -0.26 0.07 0.81 -0.75 4.35 4.21 3f2zA1 LEU 401 HB2 -0.32 -0.05 0.26 -0.04 1.64 1.49 3f2zA1 LEU 401 HB3 -0.59 0.02 0.06 -0.04 1.64 1.09 3f2zA1 LEU 401 HG -0.28 0.12 0.08 -0.04 1.64 1.52 3f2zA1 LEU 401 HD13 -0.65 0.05 0.13 -0.04 0.93 0.42 3f2zA1 LEU 401 HD23 -0.17 -0.00 0.05 -0.04 0.89 0.73 3f2zA1 LYS 402 H -0.32 0.20 0.14 -0.55 8.42 7.88 3f2zA1 LYS 402 HA -0.37 0.16 0.80 -0.75 4.32 4.16 3f2zA1 LYS 402 HB2 -0.12 -0.01 0.10 -0.04 1.87 1.79 3f2zA1 LYS 402 HB3 -0.30 0.01 -0.08 -0.04 1.79 1.38 3f2zA1 LYS 402 HG2 -0.15 0.01 -0.21 -0.04 1.46 1.06 3f2zA1 LYS 402 HG3 -0.15 0.04 -0.28 -0.04 1.46 1.03 3f2zA1 LYS 402 HD2 -0.05 0.01 -0.07 -0.04 1.69 1.54 3f2zA1 LYS 402 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.57 3f2zA1 LYS 402 HE2 -0.00 -0.01 -0.06 -0.04 2.99 2.88 3f2zA1 LYS 402 HE3 -0.11 0.00 -0.10 -0.04 2.99 2.75 3f2zA1 TYR 403 H -0.34 0.65 0.30 -0.55 8.29 8.35 3f2zA1 TYR 403 HA -0.27 0.13 0.90 -0.75 4.56 4.56 3f2zA1 TYR 403 HB2 -0.59 0.04 0.18 -0.04 3.06 2.65 3f2zA1 TYR 403 HB3 -1.55 -0.01 -0.11 -0.04 2.98 1.27 3f2zA1 TYR 403 HD2 -0.16 0.01 -0.16 -0.04 7.15 6.80 3f2zA1 TYR 403 HE2 0.21 0.05 -0.07 -0.04 6.85 7.00 3f2zA1 TYR 404 H 0.36 0.18 0.12 -0.55 8.29 8.40 3f2zA1 TYR 404 HA 0.05 0.19 0.73 -0.75 4.56 4.77 3f2zA1 TYR 404 HB2 0.17 -0.04 0.22 -0.04 3.06 3.36 3f2zA1 TYR 404 HB3 0.10 0.06 0.13 -0.04 2.98 3.23 3f2zA1 TYR 404 HD2 0.05 0.06 0.02 -0.04 7.15 7.23 3f2zA1 TYR 404 HE2 0.00 0.00 -0.05 -0.04 6.85 6.76 3f2zA1 VAL 405 H 0.04 0.23 0.14 -0.55 8.24 8.09 3f2zA1 VAL 405 HA 0.49 0.08 0.40 -0.75 4.13 4.35 3f2zA1 VAL 405 HB 0.16 0.06 0.05 -0.04 2.12 2.34 3f2zA1 VAL 405 HG13 -0.04 -0.01 -0.13 -0.04 0.97 0.74 3f2zA1 VAL 405 HG23 -0.00 0.02 -0.33 -0.04 0.95 0.60 3f2zA1 LYS 406 H 0.19 0.51 0.27 -0.55 8.42 8.83 3f2zA1 LYS 406 HA 0.10 -0.03 0.58 -0.75 4.32 4.22 3f2zA1 LYS 406 HB2 0.09 -0.03 0.13 -0.04 1.87 2.01 3f2zA1 LYS 406 HB3 0.10 -0.07 0.16 -0.04 1.79 1.93 3f2zA1 LYS 406 HG2 0.06 0.24 -0.18 -0.04 1.46 1.54 3f2zA1 LYS 406 HG3 0.06 -0.07 0.07 -0.04 1.46 1.48 3f2zA1 LYS 406 HD2 0.05 -0.05 0.04 -0.04 1.69 1.70 3f2zA1 LYS 406 HD3 0.06 0.04 0.03 -0.04 1.68 1.77 3f2zA1 LYS 406 HE2 0.04 0.04 0.01 -0.04 2.99 3.04 3f2zA1 LYS 406 HE3 0.03 -0.03 0.03 -0.04 2.99 2.98 3f2zA1 SER 407 H 0.07 0.03 0.19 -0.55 8.46 8.21 3f2zA1 SER 407 HA 0.05 0.26 0.51 -0.75 4.49 4.55 3f2zA1 SER 407 HB2 0.05 0.02 0.17 -0.04 3.95 4.15 3f2zA1 SER 407 HB3 0.04 -0.08 0.14 -0.04 3.93 3.99 3f2zA1 SER 408 H 0.03 0.40 0.32 -0.55 8.46 8.66 3f2zA1 SER 408 HA 0.02 0.06 0.71 -0.75 4.49 4.53 3f2zA1 SER 408 HB2 0.03 -0.06 -0.09 -0.04 3.95 3.79 3f2zA1 SER 408 HB3 0.05 0.09 -0.25 -0.04 3.93 3.78 3f2zA1 THR 409 H 0.00 0.19 0.17 -0.55 8.28 8.10 3f2zA1 THR 409 HA -0.01 0.42 1.12 -0.75 4.39 5.17 3f2zA1 THR 409 HB -0.01 -0.04 0.09 -0.04 4.32 4.32 3f2zA1 THR 409 HG23 -0.01 -0.01 -0.21 -0.04 1.22 0.95 3f2zA1 ALA 410 H -0.03 0.56 0.33 -0.55 8.40 8.71 3f2zA1 ALA 410 HA -0.06 0.01 0.64 -0.75 4.34 4.18 3f2zA1 ALA 410 HB3 -0.04 0.04 -0.15 -0.04 1.41 1.21 3f2zA1 ARG 411 H -0.07 0.30 0.46 -0.55 8.46 8.60 3f2zA1 ARG 411 HA -0.18 0.44 1.12 -0.75 4.34 4.96 3f2zA1 ARG 411 HB2 -0.16 -0.07 0.10 -0.04 1.90 1.73 3f2zA1 ARG 411 HB3 -0.22 0.04 0.14 -0.04 1.80 1.72 3f2zA1 ARG 411 HG2 -1.00 -0.05 -0.10 -0.04 1.67 0.48 3f2zA1 ARG 411 HG3 -0.35 0.07 0.12 -0.04 1.67 1.47 3f2zA1 ARG 411 HD2 -0.18 -0.04 -0.08 -0.04 3.22 2.88 3f2zA1 ARG 411 HD3 -0.19 0.02 -0.03 -0.04 3.22 2.97 3f2zA1 TYR 412 H -0.01 0.36 0.35 -0.55 8.29 8.45 3f2zA1 TYR 412 HA -0.09 0.41 1.14 -0.75 4.56 5.27 3f2zA1 TYR 412 HB2 -0.40 -0.18 0.06 -0.04 3.06 2.49 3f2zA1 TYR 412 HB3 0.18 0.06 -0.01 -0.04 2.98 3.17 3f2zA1 TYR 412 HD2 -0.09 0.00 -0.20 -0.04 7.15 6.82 3f2zA1 TYR 412 HE2 -0.06 0.04 -0.22 -0.04 6.85 6.57 3f2zA1 ILE 413 H 0.09 0.56 0.39 -0.55 8.25 8.74 3f2zA1 ILE 413 HA 0.33 0.24 0.99 -0.75 4.18 4.98 3f2zA1 ILE 413 HB 0.08 0.01 0.07 -0.04 1.89 2.01 3f2zA1 ILE 413 HG12 -0.26 0.05 0.01 -0.04 1.49 1.26 3f2zA1 ILE 413 HG13 -0.06 -0.07 -0.07 -0.04 1.21 0.97 3f2zA1 ILE 413 HG23 -0.04 -0.00 -0.21 -0.04 0.93 0.63 3f2zA1 ILE 413 HD13 -0.25 0.01 -0.14 -0.04 0.88 0.46 3f2zA1 LYS 414 H 0.25 0.60 0.32 -0.55 8.42 9.04 3f2zA1 LYS 414 HA -0.02 0.36 1.11 -0.75 4.32 5.02 3f2zA1 LYS 414 HB2 -0.64 -0.01 -0.23 -0.04 1.87 0.94 3f2zA1 LYS 414 HB3 -0.24 -0.12 0.04 -0.04 1.79 1.42 3f2zA1 LYS 414 HG2 -0.23 0.07 -0.41 -0.04 1.46 0.86 3f2zA1 LYS 414 HG3 -0.33 -0.01 -0.21 -0.04 1.46 0.87 3f2zA1 LYS 414 HD2 -0.48 -0.05 -0.20 -0.04 1.69 0.92 3f2zA1 LYS 414 HD3 -0.40 0.00 -0.19 -0.04 1.68 1.04 3f2zA1 LYS 414 HE2 -0.91 0.01 -0.18 -0.04 2.99 1.87 3f2zA1 LYS 414 HE3 -2.34 -0.02 -0.22 -0.04 2.99 0.37 3f2zA1 LEU 415 H -0.03 0.48 0.31 -0.55 8.37 8.59 3f2zA1 LEU 415 HA -0.11 0.23 0.96 -0.75 4.35 4.68 3f2zA1 LEU 415 HB2 0.11 0.03 0.08 -0.04 1.64 1.81 3f2zA1 LEU 415 HB3 -0.11 -0.04 0.18 -0.04 1.64 1.63 3f2zA1 LEU 415 HG -0.18 -0.04 -0.41 -0.04 1.64 0.97 3f2zA1 LEU 415 HD13 -0.20 0.03 -0.03 -0.04 0.93 0.69 3f2zA1 LEU 415 HD23 -0.16 -0.01 -0.12 -0.04 0.89 0.56 3f2zA1 VAL 416 H -0.30 0.75 0.35 -0.55 8.24 8.49 3f2zA1 VAL 416 HA -0.12 0.31 1.05 -0.75 4.13 4.62 3f2zA1 VAL 416 HB -0.16 -0.05 0.01 -0.04 2.12 1.88 3f2zA1 VAL 416 HG13 -0.11 -0.00 -0.23 -0.04 0.97 0.59 3f2zA1 VAL 416 HG23 -0.16 -0.01 -0.32 -0.04 0.95 0.43 3f2zA1 ILE 417 H -0.05 0.78 0.25 -0.55 8.25 8.68 3f2zA1 ILE 417 HA -0.10 0.27 0.94 -0.75 4.18 4.54 3f2zA1 ILE 417 HB 0.06 -0.12 0.22 -0.04 1.89 2.01 3f2zA1 ILE 417 HG12 -0.05 0.09 -0.06 -0.04 1.49 1.43 3f2zA1 ILE 417 HG13 -0.00 -0.04 -0.26 -0.04 1.21 0.87 3f2zA1 ILE 417 HG23 -0.07 0.03 0.01 -0.04 0.93 0.86 3f2zA1 ILE 417 HD13 0.34 -0.01 -0.12 -0.04 0.88 1.04 3f2zA1 PRO 418 HA -0.10 0.00 0.41 -0.51 4.44 4.24 3f2zA1 PRO 418 HB2 -0.07 0.22 -0.02 -0.04 2.28 2.37 3f2zA1 PRO 418 HB3 -0.08 -0.01 0.01 -0.04 2.02 1.90 3f2zA1 PRO 418 HG2 -0.07 -0.00 -0.05 -0.04 2.03 1.87 3f2zA1 PRO 418 HG3 -0.08 0.03 -0.10 -0.04 2.03 1.84 3f2zA1 PRO 418 HD2 -0.09 0.38 0.18 -0.04 3.68 4.11 3f2zA1 PRO 418 HD3 -0.11 0.15 -0.14 -0.04 3.65 3.50 3f2zA1 ASP 419 H -0.09 0.11 0.14 -0.55 8.40 8.01 3f2zA1 ASP 419 HA -0.10 0.10 0.68 -0.75 4.63 4.56 3f2zA1 ASP 419 HB2 -0.08 0.04 -0.14 -0.04 2.71 2.49 3f2zA1 ASP 419 HB3 -0.06 0.03 -0.05 -0.04 2.70 2.59 3f2zA1 GLY 420 H -0.05 0.15 0.13 -0.55 8.43 8.11 3f2zA1 GLY 420 HA2 -0.03 0.03 0.33 -0.51 4.01 3.83 3f2zA1 GLY 420 HA3 -0.03 0.12 0.25 -0.51 4.01 3.84 3f2zA1 VAL 421 H -0.04 0.05 -0.35 -0.55 8.24 7.34 3f2zA1 VAL 421 HA -0.02 0.26 0.89 -0.75 4.13 4.50 3f2zA1 VAL 421 HB -0.02 0.01 0.12 -0.04 2.12 2.19 3f2zA1 VAL 421 HG13 -0.03 0.03 -0.20 -0.04 0.97 0.73 3f2zA1 VAL 421 HG23 -0.05 -0.01 -0.18 -0.04 0.95 0.68 3f2zA1 GLY 422 H -0.03 0.02 0.00 -0.55 8.43 7.87 3f2zA1 GLY 422 HA2 -0.02 0.02 0.30 -0.51 4.01 3.80 3f2zA1 GLY 422 HA3 -0.01 0.12 0.40 -0.51 4.01 4.01 3f2zA1 ASN 423 H -0.05 -0.05 -0.27 -0.55 8.53 7.62 3f2zA1 ASN 423 HA -0.04 0.11 0.69 -0.75 4.76 4.77 3f2zA1 ASN 423 HB2 -0.10 0.07 0.06 -0.04 2.88 2.87 3f2zA1 ASN 423 HB3 -0.09 0.06 0.11 -0.04 2.79 2.83 3f2zA1 ASN 423 HD21 -0.07 0.26 0.19 -0.04 7.03 7.37 3f2zA1 ASN 423 HD22 -0.10 0.38 0.02 -0.04 7.74 8.00 3f2zA1 GLY 424 H -0.04 0.14 0.03 -0.55 8.43 8.02 3f2zA1 GLY 424 HA2 -0.03 0.22 0.80 -0.51 4.01 4.49 3f2zA1 GLY 424 HA3 -0.01 -0.01 0.35 -0.51 4.01 3.83 3f2zA1 THR 425 H 0.04 0.15 0.10 -0.55 8.28 8.02 3f2zA1 THR 425 HA 0.20 0.22 0.62 -0.75 4.39 4.68 3f2zA1 THR 425 HB 0.20 0.06 0.17 -0.04 4.32 4.71 3f2zA1 THR 425 HG23 0.09 0.01 -0.05 -0.04 1.22 1.22 3f2zA1 VAL 426 H 0.04 0.03 -0.29 -0.55 8.24 7.47 3f2zA1 VAL 426 HA 0.04 0.20 0.80 -0.75 4.13 4.42 3f2zA1 VAL 426 HB -0.02 -0.06 0.04 -0.04 2.12 2.04 3f2zA1 VAL 426 HG13 -0.01 0.01 -0.12 -0.04 0.97 0.81 3f2zA1 VAL 426 HG23 0.03 -0.01 -0.09 -0.04 0.95 0.84 3f2zA1 ALA 427 H -0.41 0.28 0.10 -0.55 8.40 7.83 3f2zA1 ALA 427 HA -0.21 0.08 0.65 -0.75 4.34 4.11 3f2zA1 ALA 427 HB3 0.03 0.02 -0.18 -0.04 1.41 1.24 3f2zA1 ALA 428 H -0.20 0.23 0.08 -0.55 8.40 7.95 3f2zA1 ALA 428 HA -0.37 0.41 0.88 -0.75 4.34 4.51 3f2zA1 ALA 428 HB3 -0.56 0.00 -0.06 -0.04 1.41 0.75 3f2zA1 ILE 429 H 0.33 0.60 0.17 -0.55 8.25 8.81 3f2zA1 ILE 429 HA 0.26 0.13 0.92 -0.75 4.18 4.73 3f2zA1 ILE 429 HB 0.47 -0.04 -0.02 -0.04 1.89 2.26 3f2zA1 ILE 429 HG12 0.36 0.07 -0.21 -0.04 1.49 1.68 3f2zA1 ILE 429 HG13 0.34 -0.20 -0.66 -0.04 1.21 0.66 3f2zA1 ILE 429 HG23 0.30 -0.01 -0.17 -0.04 0.93 1.01 3f2zA1 ILE 429 HD13 0.24 -0.00 -0.17 -0.04 0.88 0.91 3f2zA1 ARG 430 H 0.21 0.61 0.20 -0.55 8.46 8.93 3f2zA1 ARG 430 HA 0.32 0.14 0.70 -0.75 4.34 4.75 3f2zA1 ARG 430 HB2 0.15 -0.04 0.07 -0.04 1.90 2.03 3f2zA1 ARG 430 HB3 0.16 0.06 0.07 -0.04 1.80 2.05 3f2zA1 ARG 430 HG2 0.31 -0.02 -0.15 -0.04 1.67 1.77 3f2zA1 ARG 430 HG3 0.17 -0.17 -0.24 -0.04 1.67 1.39 3f2zA1 ARG 430 HD2 0.09 0.03 -0.05 -0.04 3.22 3.25 3f2zA1 ARG 430 HD3 0.12 0.18 0.08 -0.04 3.22 3.56 3f2zA1 GLU 431 H 0.19 0.15 0.12 -0.55 8.60 8.51 3f2zA1 GLU 431 HA 0.15 0.44 0.77 -0.75 4.29 4.90 3f2zA1 GLU 431 HB2 0.09 0.07 -0.37 -0.04 2.09 1.84 3f2zA1 GLU 431 HB3 0.08 -0.14 -0.10 -0.04 1.99 1.79 3f2zA1 GLU 431 HG2 0.05 -0.04 -0.32 -0.04 2.34 1.99 3f2zA1 GLU 431 HG3 0.06 0.11 0.06 -0.04 2.34 2.53 3f2zA1 LEU 432 H 0.18 0.59 0.26 -0.55 8.37 8.85 3f2zA1 LEU 432 HA 0.18 0.32 0.90 -0.75 4.35 5.00 3f2zA1 LEU 432 HB2 0.20 -0.06 0.05 -0.04 1.64 1.79 3f2zA1 LEU 432 HB3 0.26 -0.01 0.07 -0.04 1.64 1.92 3f2zA1 LEU 432 HG 0.18 0.12 0.06 -0.04 1.64 1.96 3f2zA1 LEU 432 HD13 0.22 -0.03 -0.08 -0.04 0.93 1.00 3f2zA1 LEU 432 HD23 0.20 -0.01 -0.34 -0.04 0.89 0.69 3f2zA1 ASP 433 H 0.11 0.57 0.27 -0.55 8.40 8.81 3f2zA1 ASP 433 HA 0.19 0.23 0.87 -0.75 4.63 5.17 3f2zA1 ASP 433 HB2 0.02 -0.06 -0.04 -0.04 2.71 2.59 3f2zA1 ASP 433 HB3 0.02 0.00 -0.04 -0.04 2.70 2.64 3f2zA1 VAL 434 H 0.24 0.26 0.17 -0.55 8.24 8.36 3f2zA1 VAL 434 HA 0.04 0.28 1.06 -0.75 4.13 4.75 3f2zA1 VAL 434 HB 0.39 -0.02 0.03 -0.04 2.12 2.48 3f2zA1 VAL 434 HG13 0.04 0.00 -0.26 -0.04 0.97 0.71 3f2zA1 VAL 434 HG23 0.06 0.00 -0.21 -0.04 0.95 0.76 3f2zA1 ARG 435 H -0.03 0.63 0.26 -0.55 8.46 8.77 3f2zA1 ARG 435 HA 0.00 0.28 0.93 -0.75 4.34 4.80 3f2zA1 ARG 435 HB2 -0.06 -0.10 0.11 -0.04 1.90 1.80 3f2zA1 ARG 435 HB3 -0.03 0.07 -0.02 -0.04 1.80 1.79 3f2zA1 ARG 435 HG2 -0.03 0.12 -0.31 -0.04 1.67 1.40 3f2zA1 ARG 435 HG3 -0.05 -0.10 -0.28 -0.04 1.67 1.20 3f2zA1 ARG 435 HD2 -0.10 -0.05 -0.13 -0.04 3.22 2.90 3f2zA1 ARG 435 HD3 -0.04 0.06 -0.13 -0.04 3.22 3.06 3f2zA1 GLY 436 H 0.01 0.47 0.21 -0.55 8.43 8.57 3f2zA1 GLY 436 HA2 0.01 0.02 0.40 -0.51 4.01 3.93 3f2zA1 GLY 436 HA3 0.01 0.13 0.53 -0.51 4.01 4.17 3f2zA1 THR 437 H 0.01 0.53 0.25 -0.55 8.28 8.52 3f2zA1 THR 437 HA 0.00 0.16 1.00 -0.75 4.39 4.80 3f2zA1 THR 437 HB 0.00 0.09 0.02 -0.04 4.32 4.39 3f2zA1 THR 437 HG23 0.00 -0.00 -0.14 -0.04 1.22 1.04 3f2zA1 VAL 438 H -0.01 0.13 0.14 -0.55 8.24 7.95 3f2zA1 VAL 438 HA 0.02 0.21 0.74 -0.75 4.13 4.35 3f2zA1 VAL 438 HB -0.03 -0.06 0.10 -0.04 2.12 2.10 3f2zA1 VAL 438 HG13 0.04 0.02 -0.08 -0.04 0.97 0.90 3f2zA1 VAL 438 HG23 -0.09 0.00 -0.01 -0.04 0.95 0.82 3f2zA1 VAL 439 H 0.02 0.73 0.33 -0.55 8.24 8.77 3f2zA1 VAL 439 HA 0.01 0.04 0.68 -0.75 4.13 4.11 3f2zA1 VAL 439 HB 0.01 -0.04 0.08 -0.04 2.12 2.13 3f2zA1 VAL 439 HG13 0.00 0.03 -0.10 -0.04 0.97 0.86 3f2zA1 VAL 439 HG23 0.00 -0.01 -0.11 -0.04 0.95 0.79 3f2zA1 ASN 440 H 0.01 0.11 0.05 -0.55 8.53 8.16 3f2zA1 ASN 440 HA 0.02 0.27 0.75 -0.75 4.76 5.05 3f2zA1 ASN 440 HB2 0.01 0.00 0.07 -0.04 2.88 2.92 3f2zA1 ASN 440 HB3 0.01 0.04 0.01 -0.04 2.79 2.82 3f2zA1 ASN 440 HD21 0.00 0.02 0.05 -0.04 7.03 7.06 3f2zA1 ASN 440 HD22 0.01 -0.01 0.06 -0.04 7.74 7.76