============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. TYR 33 0.840 78.492 25.356 20.495 -99.200 -91.000 TRP 34 1.040 82.978 31.816 23.086 -99.200 -91.000 TRP6 34 1.020 82.097 32.603 25.135 -99.200 -91.000 TRP 36 1.040 81.795 38.644 16.963 -99.200 -91.000 TRP6 36 1.020 82.405 40.511 18.279 -99.200 -91.000 PHE 40 1.000 72.137 46.585 10.822 -99.200 -91.000 TYR 47 0.840 72.919 34.880 16.921 -99.200 -91.000 TYR 50 0.840 76.454 29.186 15.733 -99.200 -91.000 TYR 53 0.840 82.790 20.718 19.637 -99.200 -91.000 TYR 58 0.840 76.613 26.468 11.420 -99.200 -91.000 TYR 59 0.840 81.514 33.233 9.034 -99.200 -91.000 HIS 60 0.900 71.777 37.163 8.344 -99.200 -91.000 TYR 78 0.840 83.673 35.853 20.775 -99.200 -91.000 TYR 79 0.840 90.734 38.079 18.153 -99.200 -91.000 TYR 93 0.840 79.114 46.071 14.369 -99.200 -91.000 TYR 94 0.840 74.692 45.077 21.872 -99.200 -91.000 TRP 98 1.040 74.539 28.738 19.943 -99.200 -91.000 TRP6 98 1.020 73.133 27.286 21.172 -99.200 -91.000 TRP 103 1.040 73.434 39.038 25.497 -99.200 -91.000 TRP6 103 1.020 72.947 39.727 23.289 -99.200 -91.000 TYR 122 0.840 75.224 78.465 13.311 -99.200 -91.000 TYR 145 0.840 78.111 67.221 16.607 -99.200 -91.000 PHE 146 1.000 82.718 61.747 11.598 -99.200 -91.000 TRP 154 1.040 71.049 75.165 27.902 -99.200 -91.000 TRP6 154 1.020 70.835 76.895 26.296 -99.200 -91.000 HIS 164 0.900 62.429 68.889 27.244 -99.200 -91.000 PHE 166 1.000 64.744 68.090 21.514 -99.200 -91.000 TYR 175 0.840 77.209 62.168 13.846 -99.200 -91.000 TRP 188 1.040 67.375 85.651 27.929 -99.200 -91.000 TRP6 188 1.020 66.237 86.434 26.010 -99.200 -91.000 HIS 199 0.900 83.624 67.570 18.018 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nbyB1 GLU 301 HA 0.03 -0.02 0.11 -0.75 4.29 3.65 1nbyB1 GLU 301 HB2 0.02 -0.02 0.06 -0.04 2.09 2.11 1nbyB1 GLU 301 HB3 0.03 0.02 0.00 -0.04 1.99 2.01 1nbyB1 GLU 301 HG2 0.02 -0.01 0.14 -0.04 2.34 2.46 1nbyB1 GLU 301 HG3 0.02 -0.01 0.05 -0.04 2.34 2.37 1nbyB1 VAL 302 H 0.06 0.18 0.07 -0.55 8.24 8.00 1nbyB1 VAL 302 HA 0.07 0.25 0.75 -0.75 4.13 4.44 1nbyB1 VAL 302 HB 0.11 -0.04 0.08 -0.04 2.12 2.23 1nbyB1 VAL 302 HG13 0.22 -0.02 -0.23 -0.04 0.97 0.90 1nbyB1 VAL 302 HG23 0.11 -0.01 -0.11 -0.04 0.95 0.91 1nbyB1 GLN 303 H 0.04 0.63 0.41 -0.55 8.47 9.00 1nbyB1 GLN 303 HA 0.06 0.14 0.88 -0.75 4.36 4.69 1nbyB1 GLN 303 HB2 0.02 -0.04 0.03 -0.04 2.15 2.12 1nbyB1 GLN 303 HB3 0.03 0.01 0.03 -0.04 2.02 2.05 1nbyB1 GLN 303 HG2 0.04 0.08 -0.15 -0.04 2.40 2.33 1nbyB1 GLN 303 HG3 0.04 0.09 -0.56 -0.04 2.39 1.91 1nbyB1 GLN 303 HE21 0.02 -0.05 -0.05 -0.04 6.97 6.85 1nbyB1 GLN 303 HE22 0.02 0.07 -0.12 -0.04 7.69 7.63 1nbyB1 LEU 304 H 0.04 0.25 0.14 -0.55 8.37 8.25 1nbyB1 LEU 304 HA -0.09 0.43 0.98 -0.75 4.35 4.91 1nbyB1 LEU 304 HB2 0.02 -0.01 -0.27 -0.04 1.64 1.33 1nbyB1 LEU 304 HB3 -0.12 -0.06 -0.13 -0.04 1.64 1.29 1nbyB1 LEU 304 HG 0.08 -0.03 -0.45 -0.04 1.64 1.21 1nbyB1 LEU 304 HD13 0.11 -0.01 -0.39 -0.04 0.93 0.59 1nbyB1 LEU 304 HD23 -0.26 0.05 -0.22 -0.04 0.89 0.42 1nbyB1 GLN 305 H -0.12 0.33 0.23 -0.55 8.47 8.37 1nbyB1 GLN 305 HA 0.00 -0.03 0.85 -0.75 4.36 4.43 1nbyB1 GLN 305 HB2 -0.01 0.09 -0.05 -0.04 2.15 2.14 1nbyB1 GLN 305 HB3 -0.04 0.02 0.05 -0.04 2.02 2.01 1nbyB1 GLN 305 HG2 -0.01 -0.03 -0.08 -0.04 2.40 2.24 1nbyB1 GLN 305 HG3 -0.00 0.15 -0.40 -0.04 2.39 2.09 1nbyB1 GLN 305 HE21 0.01 -0.01 0.03 -0.04 6.97 6.96 1nbyB1 GLN 305 HE22 0.00 -0.03 -0.01 -0.04 7.69 7.61 1nbyB1 GLU 306 H 0.03 0.05 0.22 -0.55 8.60 8.35 1nbyB1 GLU 306 HA 0.07 0.36 0.92 -0.75 4.29 4.88 1nbyB1 GLU 306 HB2 0.09 0.01 -0.00 -0.04 2.09 2.14 1nbyB1 GLU 306 HB3 0.19 0.07 0.01 -0.04 1.99 2.23 1nbyB1 GLU 306 HG2 0.29 0.17 -0.07 -0.04 2.34 2.69 1nbyB1 GLU 306 HG3 0.07 -0.01 -0.03 -0.04 2.34 2.33 1nbyB1 SER 307 H 0.07 0.46 0.42 -0.55 8.46 8.87 1nbyB1 SER 307 HA 0.01 0.13 0.66 -0.75 4.49 4.54 1nbyB1 SER 307 HB2 0.01 -0.02 0.06 -0.04 3.95 3.96 1nbyB1 SER 307 HB3 0.01 0.09 -0.15 -0.04 3.93 3.84 1nbyB1 GLY 308 H -0.01 0.26 0.20 -0.55 8.43 8.33 1nbyB1 GLY 308 HA2 -0.02 -0.01 0.34 -0.51 4.01 3.81 1nbyB1 GLY 308 HA3 -0.04 0.26 0.81 -0.51 4.01 4.52 1nbyB1 PRO 309 HA -0.03 -0.04 0.53 -0.51 4.44 4.39 1nbyB1 PRO 309 HB2 -0.05 0.04 0.10 -0.04 2.28 2.32 1nbyB1 PRO 309 HB3 -0.03 0.07 0.18 -0.04 2.02 2.20 1nbyB1 PRO 309 HG2 -0.04 0.04 0.16 -0.04 2.03 2.14 1nbyB1 PRO 309 HG3 -0.03 0.01 0.14 -0.04 2.03 2.11 1nbyB1 PRO 309 HD2 -0.07 0.34 0.34 -0.04 3.68 4.24 1nbyB1 PRO 309 HD3 -0.04 0.05 0.25 -0.04 3.65 3.87 1nbyB1 SER 310 H -0.02 0.08 0.28 -0.55 8.46 8.25 1nbyB1 SER 310 HA -0.03 0.31 0.81 -0.75 4.49 4.82 1nbyB1 SER 310 HB2 -0.02 0.00 0.18 -0.04 3.95 4.07 1nbyB1 SER 310 HB3 -0.02 0.02 0.17 -0.04 3.93 4.06 1nbyB1 LEU 311 H -0.00 0.06 -0.01 -0.55 8.37 7.86 1nbyB1 LEU 311 HA 0.05 0.32 1.07 -0.75 4.35 5.04 1nbyB1 LEU 311 HB2 0.06 -0.01 -0.11 -0.04 1.64 1.54 1nbyB1 LEU 311 HB3 0.05 -0.07 0.09 -0.04 1.64 1.67 1nbyB1 LEU 311 HG 0.11 -0.00 -0.29 -0.04 1.64 1.42 1nbyB1 LEU 311 HD13 0.28 0.05 -0.04 -0.04 0.93 1.18 1nbyB1 LEU 311 HD23 0.23 0.01 -0.08 -0.04 0.89 1.01 1nbyB1 VAL 312 H 0.05 0.71 0.31 -0.55 8.24 8.76 1nbyB1 VAL 312 HA -0.00 0.12 0.85 -0.75 4.13 4.35 1nbyB1 VAL 312 HB -0.01 -0.03 -0.15 -0.04 2.12 1.89 1nbyB1 VAL 312 HG13 -0.03 0.04 -0.37 -0.04 0.97 0.58 1nbyB1 VAL 312 HG23 -0.06 -0.01 -0.31 -0.04 0.95 0.52 1nbyB1 LYS 313 H 0.00 0.11 0.08 -0.55 8.42 8.05 1nbyB1 LYS 313 HA 0.01 0.25 0.60 -0.75 4.32 4.42 1nbyB1 LYS 313 HB2 -0.01 -0.07 0.06 -0.04 1.87 1.82 1nbyB1 LYS 313 HB3 -0.01 0.07 0.03 -0.04 1.79 1.83 1nbyB1 LYS 313 HG2 0.00 0.17 0.05 -0.04 1.46 1.64 1nbyB1 LYS 313 HG3 0.01 -0.07 -0.02 -0.04 1.46 1.34 1nbyB1 LYS 313 HD2 -0.00 -0.05 0.01 -0.04 1.69 1.61 1nbyB1 LYS 313 HD3 -0.01 0.00 0.02 -0.04 1.68 1.65 1nbyB1 LYS 313 HE2 -0.00 0.08 -0.03 -0.04 2.99 3.00 1nbyB1 LYS 313 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 1nbyB1 PRO 314 HA -0.00 0.15 0.25 -0.51 4.44 4.32 1nbyB1 PRO 314 HB2 -0.01 0.03 0.02 -0.04 2.28 2.28 1nbyB1 PRO 314 HB3 -0.01 -0.00 0.08 -0.04 2.02 2.05 1nbyB1 PRO 314 HG2 -0.02 0.00 0.01 -0.04 2.03 1.97 1nbyB1 PRO 314 HG3 -0.01 -0.00 -0.11 -0.04 2.03 1.87 1nbyB1 PRO 314 HD2 -0.02 0.13 0.04 -0.04 3.68 3.79 1nbyB1 PRO 314 HD3 -0.01 0.14 -0.24 -0.04 3.65 3.50 1nbyB1 SER 315 H -0.01 0.83 0.18 -0.55 8.46 8.92 1nbyB1 SER 315 HA -0.01 -0.00 0.32 -0.75 4.49 4.04 1nbyB1 SER 315 HB2 -0.01 -0.06 0.12 -0.04 3.95 3.96 1nbyB1 SER 315 HB3 -0.01 -0.06 -0.28 -0.04 3.93 3.54 1nbyB1 GLN 316 H -0.01 0.50 -0.45 -0.55 8.47 7.96 1nbyB1 GLN 316 HA -0.02 0.12 0.69 -0.75 4.36 4.39 1nbyB1 GLN 316 HB2 -0.02 0.12 0.02 -0.04 2.15 2.23 1nbyB1 GLN 316 HB3 -0.02 -0.09 0.16 -0.04 2.02 2.03 1nbyB1 GLN 316 HG2 -0.01 0.14 -0.19 -0.04 2.40 2.29 1nbyB1 GLN 316 HG3 -0.01 -0.06 -0.00 -0.04 2.39 2.28 1nbyB1 GLN 316 HE21 -0.02 -0.01 0.02 -0.04 6.97 6.92 1nbyB1 GLN 316 HE22 -0.02 -0.01 0.05 -0.04 7.69 7.68 1nbyB1 THR 317 H -0.04 0.13 0.16 -0.55 8.28 7.99 1nbyB1 THR 317 HA -0.05 0.24 0.87 -0.75 4.39 4.69 1nbyB1 THR 317 HB -0.05 -0.02 0.06 -0.04 4.32 4.27 1nbyB1 THR 317 HG23 -0.07 0.02 -0.27 -0.04 1.22 0.85 1nbyB1 LEU 318 H -0.09 0.70 0.30 -0.55 8.37 8.73 1nbyB1 LEU 318 HA -0.12 0.11 0.65 -0.75 4.35 4.24 1nbyB1 LEU 318 HB2 -0.12 0.01 -0.03 -0.04 1.64 1.46 1nbyB1 LEU 318 HB3 -0.17 -0.03 0.16 -0.04 1.64 1.55 1nbyB1 LEU 318 HG -0.30 0.06 -0.13 -0.04 1.64 1.23 1nbyB1 LEU 318 HD13 -0.39 -0.00 -0.14 -0.04 0.93 0.36 1nbyB1 LEU 318 HD23 -0.50 -0.01 -0.43 -0.04 0.89 -0.09 1nbyB1 SER 319 H -0.14 0.26 0.16 -0.55 8.46 8.18 1nbyB1 SER 319 HA -0.17 0.37 1.07 -0.75 4.49 5.00 1nbyB1 SER 319 HB2 -0.08 -0.03 0.12 -0.04 3.95 3.92 1nbyB1 SER 319 HB3 -0.08 0.01 0.02 -0.04 3.93 3.83 1nbyB1 LEU 320 H -0.26 0.52 0.34 -0.55 8.37 8.43 1nbyB1 LEU 320 HA -0.10 0.29 0.96 -0.75 4.35 4.75 1nbyB1 LEU 320 HB2 -0.77 -0.09 -0.02 -0.04 1.64 0.72 1nbyB1 LEU 320 HB3 -0.12 -0.01 -0.02 -0.04 1.64 1.45 1nbyB1 LEU 320 HG -0.40 -0.05 -0.43 -0.04 1.64 0.72 1nbyB1 LEU 320 HD13 -0.32 -0.01 -0.16 -0.04 0.93 0.39 1nbyB1 LEU 320 HD23 -0.11 0.05 -0.15 -0.04 0.89 0.64 1nbyB1 THR 321 H 0.07 0.68 0.43 -0.55 8.28 8.91 1nbyB1 THR 321 HA 0.17 0.18 1.00 -0.75 4.39 4.99 1nbyB1 THR 321 HB 0.07 0.02 0.13 -0.04 4.32 4.51 1nbyB1 THR 321 HG23 -0.02 -0.02 -0.18 -0.04 1.22 0.96 1nbyB1 CYS 322 H -0.28 0.69 0.36 -0.55 8.50 8.73 1nbyB1 CYS 322 HA -0.19 0.29 0.99 -0.75 4.58 4.92 1nbyB1 CYS 322 HB2 -1.05 -0.02 -0.08 -0.04 2.97 1.78 1nbyB1 CYS 322 HB3 -1.59 -0.03 0.13 -0.04 2.97 1.43 1nbyB1 SER 323 H -0.15 0.66 0.29 -0.55 8.46 8.71 1nbyB1 SER 323 HA -0.18 0.14 0.92 -0.75 4.49 4.61 1nbyB1 SER 323 HB2 -0.08 -0.04 0.15 -0.04 3.95 3.95 1nbyB1 SER 323 HB3 -0.08 0.09 -0.01 -0.04 3.93 3.89 1nbyB1 VAL 324 H -0.20 0.60 0.41 -0.55 8.24 8.50 1nbyB1 VAL 324 HA -0.21 0.17 0.86 -0.75 4.13 4.20 1nbyB1 VAL 324 HB -0.26 0.05 0.10 -0.04 2.12 1.97 1nbyB1 VAL 324 HG13 -0.24 -0.01 -0.23 -0.04 0.97 0.45 1nbyB1 VAL 324 HG23 -0.78 -0.02 -0.16 -0.04 0.95 -0.06 1nbyB1 THR 325 H -0.05 0.65 0.42 -0.55 8.28 8.75 1nbyB1 THR 325 HA -0.02 0.17 0.93 -0.75 4.39 4.72 1nbyB1 THR 325 HB -0.00 -0.03 0.07 -0.04 4.32 4.32 1nbyB1 THR 325 HG23 -0.03 0.00 -0.22 -0.04 1.22 0.93 1nbyB1 GLY 326 H 0.01 0.15 0.09 -0.55 8.43 8.13 1nbyB1 GLY 326 HA2 0.03 -0.00 0.35 -0.51 4.01 3.87 1nbyB1 GLY 326 HA3 0.04 0.36 0.63 -0.51 4.01 4.53 1nbyB1 ASP 327 H 0.05 0.27 -0.52 -0.55 8.40 7.65 1nbyB1 ASP 327 HA 0.06 0.11 0.55 -0.75 4.63 4.60 1nbyB1 ASP 327 HB2 0.10 0.05 -0.33 -0.04 2.71 2.50 1nbyB1 ASP 327 HB3 0.19 0.03 -0.17 -0.04 2.70 2.71 1nbyB1 SER 328 H 0.09 0.12 0.09 -0.55 8.46 8.21 1nbyB1 SER 328 HA 0.06 0.18 0.47 -0.75 4.49 4.44 1nbyB1 SER 328 HB2 0.06 0.11 0.09 -0.04 3.95 4.17 1nbyB1 SER 328 HB3 0.10 0.03 0.06 -0.04 3.93 4.08 1nbyB1 VAL 329 H 0.06 0.21 0.18 -0.55 8.24 8.13 1nbyB1 VAL 329 HA 0.06 0.15 0.34 -0.75 4.13 3.93 1nbyB1 VAL 329 HB -0.09 0.02 -0.01 -0.04 2.12 2.00 1nbyB1 VAL 329 HG13 0.06 0.01 -0.13 -0.04 0.97 0.86 1nbyB1 VAL 329 HG23 -0.23 0.04 -0.14 -0.04 0.95 0.58 1nbyB1 THR 330 H 0.16 -0.02 -0.36 -0.55 8.28 7.52 1nbyB1 THR 330 HA 0.21 0.26 0.68 -0.75 4.39 4.78 1nbyB1 THR 330 HB 0.11 0.05 0.14 -0.04 4.32 4.58 1nbyB1 THR 330 HG23 0.10 0.00 -0.03 -0.04 1.22 1.25 1nbyB1 SER 331 H 0.28 0.44 -0.56 -0.55 8.46 8.07 1nbyB1 SER 331 HA 0.06 0.16 0.70 -0.75 4.49 4.66 1nbyB1 SER 331 HB2 0.06 0.00 0.14 -0.04 3.95 4.11 1nbyB1 SER 331 HB3 0.10 -0.15 0.04 -0.04 3.93 3.89 1nbyB1 ASP 332 H 0.09 0.33 -0.37 -0.55 8.40 7.90 1nbyB1 ASP 332 HA -0.28 0.05 0.40 -0.75 4.63 4.05 1nbyB1 ASP 332 HB2 -0.39 0.08 -0.51 -0.04 2.71 1.84 1nbyB1 ASP 332 HB3 -1.95 0.04 -0.16 -0.04 2.70 0.58 1nbyB1 TYR 333 H -0.47 0.07 0.21 -0.55 8.29 7.55 1nbyB1 TYR 333 HA -0.31 0.27 0.88 -0.75 4.56 4.64 1nbyB1 TYR 333 HB2 -0.36 -0.13 0.13 -0.04 3.06 2.66 1nbyB1 TYR 333 HB3 -0.24 0.09 -0.01 -0.04 2.98 2.79 1nbyB1 TYR 333 HD2 -0.86 0.04 -0.23 -0.04 7.15 6.06 1nbyB1 TYR 333 HE2 -0.35 0.06 -0.02 -0.04 6.85 6.51 1nbyB1 TRP 334 H 0.04 0.60 0.33 -0.55 7.97 8.39 1nbyB1 TRP 334 HA -0.15 0.13 1.08 -0.75 4.62 4.93 1nbyB1 TRP 334 HB2 -0.99 -0.00 0.04 -0.04 3.23 2.23 1nbyB1 TRP 334 HB3 -1.66 0.03 -0.04 -0.04 3.23 1.52 1nbyB1 TRP 334 HD1 -0.23 0.03 -0.07 -0.04 7.22 6.91 1nbyB1 TRP 334 HE1 -0.03 0.42 0.01 -0.04 10.20 10.55 1nbyB1 TRP 334 HE3 -0.08 0.03 -0.24 -0.04 7.59 7.26 1nbyB1 TRP 334 HZ2 0.00 0.11 -0.22 -0.04 7.44 7.29 1nbyB1 TRP 334 HZ3 -0.02 -0.04 -0.19 -0.04 7.13 6.84 1nbyB1 TRP 334 HH2 0.00 0.02 -0.20 -0.04 7.19 6.98 1nbyB1 SER 335 H 0.10 0.68 0.34 -0.55 8.46 9.02 1nbyB1 SER 335 HA 0.27 0.23 1.22 -0.75 4.49 5.46 1nbyB1 SER 335 HB2 -0.15 0.02 -0.12 -0.04 3.95 3.66 1nbyB1 SER 335 HB3 0.03 0.06 0.07 -0.04 3.93 4.05 1nbyB1 TRP 336 H 0.28 0.54 0.32 -0.55 7.97 8.57 1nbyB1 TRP 336 HA 0.09 0.30 0.99 -0.75 4.62 5.24 1nbyB1 TRP 336 HB2 0.18 -0.05 0.07 -0.04 3.23 3.39 1nbyB1 TRP 336 HB3 0.15 0.02 -0.04 -0.04 3.23 3.31 1nbyB1 TRP 336 HD1 0.31 -0.02 -0.23 -0.04 7.22 7.24 1nbyB1 TRP 336 HE1 0.30 0.07 -0.46 -0.04 10.20 10.07 1nbyB1 TRP 336 HE3 0.13 0.13 -0.20 -0.04 7.59 7.60 1nbyB1 TRP 336 HZ2 -0.31 0.06 -0.31 -0.04 7.44 6.84 1nbyB1 TRP 336 HZ3 0.00 -0.02 -0.34 -0.04 7.13 6.73 1nbyB1 TRP 336 HH2 -0.17 0.04 -0.47 -0.04 7.19 6.55 1nbyB1 ILE 337 H 0.22 0.70 0.32 -0.55 8.25 8.93 1nbyB1 ILE 337 HA 0.00 0.12 1.13 -0.75 4.18 4.67 1nbyB1 ILE 337 HB 0.11 -0.02 -0.01 -0.04 1.89 1.94 1nbyB1 ILE 337 HG12 -0.65 -0.03 -0.04 -0.04 1.49 0.73 1nbyB1 ILE 337 HG13 -0.61 -0.10 -0.46 -0.04 1.21 -0.01 1nbyB1 ILE 337 HG23 0.17 0.02 -0.21 -0.04 0.93 0.86 1nbyB1 ILE 337 HD13 -0.36 0.01 -0.15 -0.04 0.88 0.34 1nbyB1 ARG 338 H -0.06 0.52 0.38 -0.55 8.46 8.75 1nbyB1 ARG 338 HA -0.13 0.32 1.21 -0.75 4.34 4.98 1nbyB1 ARG 338 HB2 -0.99 0.07 -0.06 -0.04 1.90 0.87 1nbyB1 ARG 338 HB3 -0.73 -0.06 -0.12 -0.04 1.80 0.85 1nbyB1 ARG 338 HG2 -0.28 -0.04 0.04 -0.04 1.67 1.34 1nbyB1 ARG 338 HG3 -0.90 -0.00 -0.15 -0.04 1.67 0.58 1nbyB1 ARG 338 HD2 -0.65 0.10 -0.18 -0.04 3.22 2.45 1nbyB1 ARG 338 HD3 -0.35 -0.03 -0.13 -0.04 3.22 2.67 1nbyB1 LYS 339 H -0.22 0.65 0.32 -0.55 8.42 8.61 1nbyB1 LYS 339 HA -0.11 0.29 1.05 -0.75 4.32 4.79 1nbyB1 LYS 339 HB2 0.19 -0.03 -0.11 -0.04 1.87 1.89 1nbyB1 LYS 339 HB3 0.11 -0.06 0.15 -0.04 1.79 1.95 1nbyB1 LYS 339 HG2 0.05 0.14 -0.22 -0.04 1.46 1.39 1nbyB1 LYS 339 HG3 0.05 -0.03 -0.22 -0.04 1.46 1.22 1nbyB1 LYS 339 HD2 0.05 -0.04 -0.08 -0.04 1.69 1.57 1nbyB1 LYS 339 HD3 0.08 0.01 -0.09 -0.04 1.68 1.63 1nbyB1 LYS 339 HE2 0.16 -0.01 -0.04 -0.04 2.99 3.07 1nbyB1 LYS 339 HE3 0.07 -0.02 -0.09 -0.04 2.99 2.91 1nbyB1 PHE 340 H -0.05 0.65 0.27 -0.55 8.34 8.66 1nbyB1 PHE 340 HA -0.00 0.17 0.72 -0.75 4.62 4.75 1nbyB1 PHE 340 HB2 0.01 -0.04 0.09 -0.04 3.15 3.17 1nbyB1 PHE 340 HB3 0.01 0.06 0.16 -0.04 3.06 3.24 1nbyB1 PHE 340 HD2 -0.00 0.14 -0.02 -0.04 7.28 7.36 1nbyB1 PHE 340 HE2 -0.02 -0.00 -0.07 -0.04 7.38 7.25 1nbyB1 PHE 340 HZ -0.03 -0.06 -0.08 -0.04 7.32 7.10 1nbyB1 PRO 341 HA 0.09 -0.01 0.43 -0.51 4.44 4.44 1nbyB1 PRO 341 HB2 0.08 0.03 0.05 -0.04 2.28 2.39 1nbyB1 PRO 341 HB3 0.08 0.00 0.12 -0.04 2.02 2.18 1nbyB1 PRO 341 HG2 0.10 0.04 0.09 -0.04 2.03 2.22 1nbyB1 PRO 341 HG3 0.10 0.03 0.08 -0.04 2.03 2.19 1nbyB1 PRO 341 HD2 0.19 0.12 0.24 -0.04 3.68 4.20 1nbyB1 PRO 341 HD3 0.21 0.25 0.27 -0.04 3.65 4.34 1nbyB1 GLY 342 H 0.06 0.10 0.19 -0.55 8.43 8.23 1nbyB1 GLY 342 HA2 0.05 -0.00 0.32 -0.51 4.01 3.86 1nbyB1 GLY 342 HA3 0.06 0.15 0.54 -0.51 4.01 4.24 1nbyB1 ASN 343 H 0.07 0.07 -0.05 -0.55 8.53 8.07 1nbyB1 ASN 343 HA 0.05 0.01 0.25 -0.75 4.76 4.31 1nbyB1 ASN 343 HB2 0.03 0.16 -0.18 -0.04 2.88 2.86 1nbyB1 ASN 343 HB3 0.03 -0.02 0.22 -0.04 2.79 2.97 1nbyB1 ASN 343 HD21 0.02 -0.00 -0.03 -0.04 7.03 6.97 1nbyB1 ASN 343 HD22 0.02 0.03 -0.09 -0.04 7.74 7.66 1nbyB1 LYS 344 H 0.13 0.39 -0.24 -0.55 8.42 8.14 1nbyB1 LYS 344 HA 0.10 0.17 0.94 -0.75 4.32 4.78 1nbyB1 LYS 344 HB2 0.30 -0.04 0.07 -0.04 1.87 2.16 1nbyB1 LYS 344 HB3 0.21 -0.01 -0.03 -0.04 1.79 1.92 1nbyB1 LYS 344 HG2 0.08 -0.01 -0.08 -0.04 1.46 1.40 1nbyB1 LYS 344 HG3 0.09 0.10 -0.44 -0.04 1.46 1.17 1nbyB1 LYS 344 HD2 0.07 0.07 -0.04 -0.04 1.69 1.75 1nbyB1 LYS 344 HD3 0.03 -0.06 -0.03 -0.04 1.68 1.57 1nbyB1 LYS 344 HE2 0.03 -0.04 -0.02 -0.04 2.99 2.91 1nbyB1 LYS 344 HE3 0.04 0.04 0.01 -0.04 2.99 3.04 1nbyB1 LEU 345 H 0.09 0.19 0.11 -0.55 8.37 8.22 1nbyB1 LEU 345 HA 0.02 0.29 0.96 -0.75 4.35 4.87 1nbyB1 LEU 345 HB2 0.08 -0.02 0.08 -0.04 1.64 1.74 1nbyB1 LEU 345 HB3 0.10 -0.02 -0.09 -0.04 1.64 1.59 1nbyB1 LEU 345 HG 0.03 -0.04 -0.23 -0.04 1.64 1.36 1nbyB1 LEU 345 HD13 -0.01 0.00 -0.07 -0.04 0.93 0.81 1nbyB1 LEU 345 HD23 0.04 0.02 -0.17 -0.04 0.89 0.75 1nbyB1 GLU 346 H -0.02 0.69 0.36 -0.55 8.60 9.08 1nbyB1 GLU 346 HA 0.17 0.15 0.94 -0.75 4.29 4.79 1nbyB1 GLU 346 HB2 0.21 0.06 -0.14 -0.04 2.09 2.18 1nbyB1 GLU 346 HB3 -0.07 -0.02 0.09 -0.04 1.99 1.96 1nbyB1 GLU 346 HG2 0.03 -0.03 -0.46 -0.04 2.34 1.84 1nbyB1 GLU 346 HG3 -0.10 -0.00 -0.04 -0.04 2.34 2.16 1nbyB1 TYR 347 H 0.37 0.20 0.09 -0.55 8.29 8.39 1nbyB1 TYR 347 HA 0.18 0.09 0.69 -0.75 4.56 4.77 1nbyB1 TYR 347 HB2 0.15 0.01 0.10 -0.04 3.06 3.28 1nbyB1 TYR 347 HB3 0.22 -0.01 0.15 -0.04 2.98 3.30 1nbyB1 TYR 347 HD2 0.17 -0.03 -0.15 -0.04 7.15 7.10 1nbyB1 TYR 347 HE2 0.11 0.02 -0.15 -0.04 6.85 6.78 1nbyB1 MET 348 H 0.15 0.46 0.43 -0.55 8.47 8.96 1nbyB1 MET 348 HA 0.28 -0.01 0.40 -0.75 4.52 4.43 1nbyB1 MET 348 HB2 0.31 0.11 0.09 -0.04 2.15 2.62 1nbyB1 MET 348 HB3 0.21 -0.06 0.00 -0.04 2.03 2.14 1nbyB1 MET 348 HG2 0.09 -0.03 -0.08 -0.04 2.63 2.57 1nbyB1 MET 348 HG3 0.10 0.05 0.00 -0.04 2.56 2.67 1nbyB1 MET 348 HE3 0.14 -0.00 -0.11 -0.04 2.10 2.09 1nbyB1 GLY 349 H 0.44 0.31 0.16 -0.55 8.43 8.79 1nbyB1 GLY 349 HA2 0.47 0.03 0.30 -0.51 4.01 4.31 1nbyB1 GLY 349 HA3 0.48 0.14 0.77 -0.51 4.01 4.89 1nbyB1 TYR 350 H 0.13 0.48 0.41 -0.55 8.29 8.76 1nbyB1 TYR 350 HA 0.31 0.24 0.83 -0.75 4.56 5.18 1nbyB1 TYR 350 HB2 0.32 0.04 -0.06 -0.04 3.06 3.32 1nbyB1 TYR 350 HB3 0.49 0.01 -0.22 -0.04 2.98 3.21 1nbyB1 TYR 350 HD2 0.20 0.00 -0.35 -0.04 7.15 6.96 1nbyB1 TYR 350 HE2 -0.02 -0.01 -0.12 -0.04 6.85 6.66 1nbyB1 ILE 351 H 0.29 0.61 0.35 -0.55 8.25 8.95 1nbyB1 ILE 351 HA 0.00 0.28 0.96 -0.75 4.18 4.67 1nbyB1 ILE 351 HB 0.17 -0.01 -0.10 -0.04 1.89 1.91 1nbyB1 ILE 351 HG12 0.03 0.04 -0.16 -0.04 1.49 1.35 1nbyB1 ILE 351 HG13 -0.01 0.18 -0.20 -0.04 1.21 1.14 1nbyB1 ILE 351 HG23 0.12 0.01 0.03 -0.04 0.93 1.05 1nbyB1 ILE 351 HD13 0.10 0.01 -0.12 -0.04 0.88 0.84 1nbyB1 SER 352 H -0.13 0.57 0.17 -0.55 8.46 8.53 1nbyB1 SER 352 HA -0.62 0.15 0.94 -0.75 4.49 4.20 1nbyB1 SER 352 HB2 -1.27 -0.10 0.14 -0.04 3.95 2.68 1nbyB1 SER 352 HB3 -0.73 0.04 0.01 -0.04 3.93 3.21 1nbyB1 TYR 353 H -0.45 0.13 0.10 -0.55 8.29 7.51 1nbyB1 TYR 353 HA -0.04 0.17 0.29 -0.75 4.56 4.22 1nbyB1 TYR 353 HB2 0.01 0.11 0.07 -0.04 3.06 3.21 1nbyB1 TYR 353 HB3 0.08 -0.02 0.08 -0.04 2.98 3.08 1nbyB1 TYR 353 HD2 -0.04 -0.00 -0.09 -0.04 7.15 6.98 1nbyB1 TYR 353 HE2 -0.02 0.02 -0.04 -0.04 6.85 6.77 1nbyB1 SER 354 H -1.02 0.01 -0.23 -0.55 8.46 6.68 1nbyB1 SER 354 HA -0.44 0.16 0.56 -0.75 4.49 4.01 1nbyB1 SER 354 HB2 -0.34 0.06 0.13 -0.04 3.95 3.76 1nbyB1 SER 354 HB3 -0.94 0.01 0.08 -0.04 3.93 3.03 1nbyB1 GLY 355 H -0.23 0.58 -0.31 -0.55 8.43 7.92 1nbyB1 GLY 355 HA2 -0.05 0.03 0.28 -0.51 4.01 3.77 1nbyB1 GLY 355 HA3 -0.08 0.15 0.75 -0.51 4.01 4.32 1nbyB1 SER 356 H -0.23 -0.09 -0.33 -0.55 8.46 7.26 1nbyB1 SER 356 HA -0.19 0.11 0.43 -0.75 4.49 4.08 1nbyB1 SER 356 HB2 -0.29 0.09 0.04 -0.04 3.95 3.76 1nbyB1 SER 356 HB3 -0.20 0.03 0.04 -0.04 3.93 3.75 1nbyB1 THR 357 H -0.36 0.16 0.26 -0.55 8.28 7.79 1nbyB1 THR 357 HA -0.29 0.28 1.25 -0.75 4.39 4.88 1nbyB1 THR 357 HB -0.66 0.01 0.05 -0.04 4.32 3.67 1nbyB1 THR 357 HG23 -0.00 0.04 -0.03 -0.04 1.22 1.19 1nbyB1 TYR 358 H -0.39 0.60 0.37 -0.55 8.29 8.32 1nbyB1 TYR 358 HA -0.32 0.14 0.86 -0.75 4.56 4.48 1nbyB1 TYR 358 HB2 -1.02 -0.06 0.13 -0.04 3.06 2.07 1nbyB1 TYR 358 HB3 -0.22 0.04 -0.00 -0.04 2.98 2.75 1nbyB1 TYR 358 HD2 -0.43 -0.01 -0.10 -0.04 7.15 6.58 1nbyB1 TYR 358 HE2 -0.06 -0.03 -0.06 -0.04 6.85 6.66 1nbyB1 TYR 359 H -0.00 0.20 0.15 -0.55 8.29 8.09 1nbyB1 TYR 359 HA 0.16 0.28 1.12 -0.75 4.56 5.36 1nbyB1 TYR 359 HB2 0.06 -0.04 0.05 -0.04 3.06 3.09 1nbyB1 TYR 359 HB3 0.11 0.03 0.04 -0.04 2.98 3.12 1nbyB1 TYR 359 HD2 0.07 0.05 -0.05 -0.04 7.15 7.18 1nbyB1 TYR 359 HE2 0.06 0.01 -0.05 -0.04 6.85 6.83 1nbyB1 HIS 360 H 0.40 0.67 0.32 -0.55 8.41 9.25 1nbyB1 HIS 360 HA 0.18 0.10 0.48 -0.75 4.63 4.64 1nbyB1 HIS 360 HB2 0.22 0.31 0.25 -0.04 3.26 4.00 1nbyB1 HIS 360 HB3 0.17 -0.13 0.17 -0.04 3.20 3.37 1nbyB1 HIS 360 HD2 0.21 0.26 0.06 -0.04 6.97 7.46 1nbyB1 HIS 360 HE1 0.10 0.03 0.02 -0.04 7.75 7.86 1nbyB1 PRO 361 HA 0.14 0.07 0.46 -0.51 4.44 4.60 1nbyB1 PRO 361 HB2 0.09 0.06 0.03 -0.04 2.28 2.41 1nbyB1 PRO 361 HB3 0.06 0.04 0.16 -0.04 2.02 2.24 1nbyB1 PRO 361 HG2 0.07 -0.02 0.11 -0.04 2.03 2.15 1nbyB1 PRO 361 HG3 -0.03 0.06 0.11 -0.04 2.03 2.13 1nbyB1 PRO 361 HD2 -0.58 0.07 0.27 -0.04 3.68 3.41 1nbyB1 PRO 361 HD3 -0.05 0.20 0.27 -0.04 3.65 4.03 1nbyB1 SER 362 H 0.68 0.08 -0.22 -0.55 8.46 8.46 1nbyB1 SER 362 HA 0.13 0.09 0.35 -0.75 4.49 4.31 1nbyB1 SER 362 HB2 0.06 0.04 0.05 -0.04 3.95 4.05 1nbyB1 SER 362 HB3 0.20 -0.03 0.07 -0.04 3.93 4.13 1nbyB1 LEU 363 H 0.20 0.21 -0.42 -0.55 8.37 7.81 1nbyB1 LEU 363 HA 0.06 0.17 0.73 -0.75 4.35 4.55 1nbyB1 LEU 363 HB2 0.14 0.08 0.13 -0.04 1.64 1.95 1nbyB1 LEU 363 HB3 0.04 -0.11 -0.13 -0.04 1.64 1.40 1nbyB1 LEU 363 HG 0.06 0.01 -0.06 -0.04 1.64 1.60 1nbyB1 LEU 363 HD13 0.04 0.01 -0.21 -0.04 0.93 0.73 1nbyB1 LEU 363 HD23 0.11 -0.01 -0.00 -0.04 0.89 0.95 1nbyB1 LYS 364 H 0.15 0.53 0.07 -0.55 8.42 8.62 1nbyB1 LYS 364 HA 0.09 -0.11 0.34 -0.75 4.32 3.88 1nbyB1 LYS 364 HB2 0.13 -0.02 0.06 -0.04 1.87 2.01 1nbyB1 LYS 364 HB3 0.09 0.14 0.06 -0.04 1.79 2.04 1nbyB1 LYS 364 HG2 0.08 -0.02 -0.00 -0.04 1.46 1.48 1nbyB1 LYS 364 HG3 0.08 0.02 -0.13 -0.04 1.46 1.38 1nbyB1 LYS 364 HD2 0.21 -0.08 0.07 -0.04 1.69 1.85 1nbyB1 LYS 364 HD3 0.18 0.03 -0.01 -0.04 1.68 1.84 1nbyB1 LYS 364 HE2 0.07 -0.00 0.01 -0.04 2.99 3.04 1nbyB1 LYS 364 HE3 0.11 0.01 0.01 -0.04 2.99 3.08 1nbyB1 SER 365 H 0.02 0.10 0.09 -0.55 8.46 8.12 1nbyB1 SER 365 HA 0.01 -0.02 0.39 -0.75 4.49 4.12 1nbyB1 SER 365 HB2 0.02 0.46 0.73 -0.04 3.95 5.12 1nbyB1 SER 365 HB3 0.01 -0.07 0.10 -0.04 3.93 3.92 1nbyB1 ARG 366 H -0.01 0.70 -0.23 -0.55 8.46 8.36 1nbyB1 ARG 366 HA -0.04 0.10 0.57 -0.75 4.34 4.22 1nbyB1 ARG 366 HB2 -0.02 0.02 0.00 -0.04 1.90 1.86 1nbyB1 ARG 366 HB3 -0.03 -0.03 0.08 -0.04 1.80 1.78 1nbyB1 ARG 366 HG2 -0.01 -0.08 -0.08 -0.04 1.67 1.45 1nbyB1 ARG 366 HG3 0.00 0.19 0.04 -0.04 1.67 1.86 1nbyB1 ARG 366 HD2 -0.00 0.36 -0.05 -0.04 3.22 3.48 1nbyB1 ARG 366 HD3 0.00 -0.05 -0.02 -0.04 3.22 3.11 1nbyB1 ILE 367 H -0.15 -0.01 -0.27 -0.55 8.25 7.27 1nbyB1 ILE 367 HA -0.17 0.49 1.16 -0.75 4.18 4.91 1nbyB1 ILE 367 HB -0.12 -0.00 -0.07 -0.04 1.89 1.66 1nbyB1 ILE 367 HG12 -0.10 -0.03 -0.14 -0.04 1.49 1.18 1nbyB1 ILE 367 HG13 -0.52 -0.06 -0.44 -0.04 1.21 0.15 1nbyB1 ILE 367 HG23 -0.42 -0.03 -0.11 -0.04 0.93 0.34 1nbyB1 ILE 367 HD13 -0.13 0.07 0.04 -0.04 0.88 0.81 1nbyB1 SER 368 H -0.18 0.58 0.33 -0.55 8.46 8.64 1nbyB1 SER 368 HA -0.18 0.10 0.69 -0.75 4.49 4.34 1nbyB1 SER 368 HB2 -0.05 0.08 -0.16 -0.04 3.95 3.78 1nbyB1 SER 368 HB3 -0.04 -0.04 0.02 -0.04 3.93 3.83 1nbyB1 ILE 369 H 0.41 0.24 0.11 -0.55 8.25 8.46 1nbyB1 ILE 369 HA 0.29 0.41 1.05 -0.75 4.18 5.18 1nbyB1 ILE 369 HB 0.47 -0.04 0.01 -0.04 1.89 2.28 1nbyB1 ILE 369 HG12 0.53 0.08 -0.07 -0.04 1.49 1.99 1nbyB1 ILE 369 HG13 0.32 -0.11 -0.40 -0.04 1.21 0.97 1nbyB1 ILE 369 HG23 0.53 0.03 -0.15 -0.04 0.93 1.30 1nbyB1 ILE 369 HD13 0.57 0.01 -0.28 -0.04 0.88 1.14 1nbyB1 THR 370 H 0.36 0.36 0.23 -0.55 8.28 8.68 1nbyB1 THR 370 HA 0.20 0.22 0.84 -0.75 4.39 4.89 1nbyB1 THR 370 HB 0.18 0.01 0.08 -0.04 4.32 4.56 1nbyB1 THR 370 HG23 0.11 0.00 -0.26 -0.04 1.22 1.04 1nbyB1 ARG 371 H 0.19 0.27 0.22 -0.55 8.46 8.59 1nbyB1 ARG 371 HA 0.20 0.15 0.95 -0.75 4.34 4.89 1nbyB1 ARG 371 HB2 0.09 0.06 0.07 -0.04 1.90 2.08 1nbyB1 ARG 371 HB3 0.15 0.04 -0.12 -0.04 1.80 1.83 1nbyB1 ARG 371 HG2 0.11 -0.02 0.03 -0.04 1.67 1.75 1nbyB1 ARG 371 HG3 0.10 -0.10 -0.20 -0.04 1.67 1.44 1nbyB1 ARG 371 HD2 0.12 -0.00 -0.15 -0.04 3.22 3.15 1nbyB1 ARG 371 HD3 0.12 0.05 -0.11 -0.04 3.22 3.24 1nbyB1 ASP 372 H 0.11 0.79 0.26 -0.55 8.40 9.01 1nbyB1 ASP 372 HA 0.13 0.19 0.94 -0.75 4.63 5.14 1nbyB1 ASP 372 HB2 0.34 0.11 -0.05 -0.04 2.71 3.06 1nbyB1 ASP 372 HB3 0.22 -0.02 0.17 -0.04 2.70 3.03 1nbyB1 THR 373 H 0.07 0.27 0.09 -0.55 8.28 8.16 1nbyB1 THR 373 HA 0.05 0.07 0.48 -0.75 4.39 4.23 1nbyB1 THR 373 HB 0.05 0.03 0.09 -0.04 4.32 4.45 1nbyB1 THR 373 HG23 0.07 0.02 -0.01 -0.04 1.22 1.25 1nbyB1 SER 374 H 0.05 0.03 -0.21 -0.55 8.46 7.79 1nbyB1 SER 374 HA 0.03 0.18 0.60 -0.75 4.49 4.54 1nbyB1 SER 374 HB2 0.04 -0.04 0.06 -0.04 3.95 3.97 1nbyB1 SER 374 HB3 0.03 0.07 0.01 -0.04 3.93 4.00 1nbyB1 LYS 375 H 0.05 0.03 -0.14 -0.55 8.42 7.80 1nbyB1 LYS 375 HA 0.02 0.22 0.72 -0.75 4.32 4.53 1nbyB1 LYS 375 HB2 0.08 -0.05 0.00 -0.04 1.87 1.87 1nbyB1 LYS 375 HB3 0.04 0.06 0.05 -0.04 1.79 1.90 1nbyB1 LYS 375 HG2 0.04 0.07 -0.04 -0.04 1.46 1.48 1nbyB1 LYS 375 HG3 0.05 -0.12 -0.13 -0.04 1.46 1.22 1nbyB1 LYS 375 HD2 0.09 -0.05 -0.03 -0.04 1.69 1.67 1nbyB1 LYS 375 HD3 0.16 0.01 -0.04 -0.04 1.68 1.76 1nbyB1 LYS 375 HE2 0.05 0.03 -0.04 -0.04 2.99 3.00 1nbyB1 LYS 375 HE3 0.04 0.00 -0.04 -0.04 2.99 2.95 1nbyB1 ASN 376 H 0.01 0.09 -0.24 -0.55 8.53 7.85 1nbyB1 ASN 376 HA -0.03 -0.10 0.39 -0.75 4.76 4.27 1nbyB1 ASN 376 HB2 -0.01 -0.00 -0.27 -0.04 2.88 2.56 1nbyB1 ASN 376 HB3 -0.05 0.22 0.33 -0.04 2.79 3.25 1nbyB1 ASN 376 HD21 -0.01 0.34 0.17 -0.04 7.03 7.49 1nbyB1 ASN 376 HD22 -0.05 0.39 0.10 -0.04 7.74 8.13 1nbyB1 GLN 377 H -0.06 0.25 0.16 -0.55 8.47 8.28 1nbyB1 GLN 377 HA -0.25 0.27 1.01 -0.75 4.36 4.64 1nbyB1 GLN 377 HB2 -0.26 -0.14 -0.06 -0.04 2.15 1.66 1nbyB1 GLN 377 HB3 -0.41 0.06 0.06 -0.04 2.02 1.69 1nbyB1 GLN 377 HG2 -0.11 0.04 -0.08 -0.04 2.40 2.22 1nbyB1 GLN 377 HG3 -0.05 0.08 -0.53 -0.04 2.39 1.85 1nbyB1 GLN 377 HE21 0.04 -0.03 -0.07 -0.04 6.97 6.87 1nbyB1 GLN 377 HE22 -0.02 0.04 -0.06 -0.04 7.69 7.60 1nbyB1 TYR 378 H -0.47 0.56 0.42 -0.55 8.29 8.25 1nbyB1 TYR 378 HA -0.28 0.07 0.90 -0.75 4.56 4.50 1nbyB1 TYR 378 HB2 0.07 0.18 0.21 -0.04 3.06 3.49 1nbyB1 TYR 378 HB3 -0.17 -0.04 -0.00 -0.04 2.98 2.73 1nbyB1 TYR 378 HD2 -0.19 0.04 -0.17 -0.04 7.15 6.79 1nbyB1 TYR 378 HE2 -0.89 0.04 -0.25 -0.04 6.85 5.70 1nbyB1 TYR 379 H 0.44 0.66 0.36 -0.55 8.29 9.20 1nbyB1 TYR 379 HA 0.30 0.23 1.19 -0.75 4.56 5.53 1nbyB1 TYR 379 HB2 0.09 -0.08 -0.09 -0.04 3.06 2.93 1nbyB1 TYR 379 HB3 0.02 0.17 0.12 -0.04 2.98 3.24 1nbyB1 TYR 379 HD2 0.07 0.05 -0.22 -0.04 7.15 7.01 1nbyB1 TYR 379 HE2 0.04 -0.02 -0.23 -0.04 6.85 6.59 1nbyB1 LEU 380 H -0.13 0.64 0.37 -0.55 8.37 8.71 1nbyB1 LEU 380 HA -0.24 0.25 1.03 -0.75 4.35 4.64 1nbyB1 LEU 380 HB2 -2.65 -0.01 -0.11 -0.04 1.64 -1.17 1nbyB1 LEU 380 HB3 -1.35 -0.06 0.05 -0.04 1.64 0.25 1nbyB1 LEU 380 HG -0.44 0.04 -0.46 -0.04 1.64 0.74 1nbyB1 LEU 380 HD13 -0.28 0.00 -0.09 -0.04 0.93 0.52 1nbyB1 LEU 380 HD23 -0.56 -0.01 -0.19 -0.04 0.89 0.09 1nbyB1 GLN 381 H -0.15 0.51 0.31 -0.55 8.47 8.60 1nbyB1 GLN 381 HA -0.15 0.35 0.98 -0.75 4.36 4.79 1nbyB1 GLN 381 HB2 -0.07 -0.03 -0.03 -0.04 2.15 1.98 1nbyB1 GLN 381 HB3 -0.07 -0.05 0.14 -0.04 2.02 1.99 1nbyB1 GLN 381 HG2 -0.08 0.04 -0.35 -0.04 2.40 1.96 1nbyB1 GLN 381 HG3 -0.08 0.02 -0.05 -0.04 2.39 2.24 1nbyB1 GLN 381 HE21 -0.04 -0.01 -0.08 -0.04 6.97 6.80 1nbyB1 GLN 381 HE22 -0.05 -0.02 -0.10 -0.04 7.69 7.48 1nbyB1 LEU 382 H -0.14 0.61 0.21 -0.55 8.37 8.51 1nbyB1 LEU 382 HA -0.09 0.27 0.86 -0.75 4.35 4.64 1nbyB1 LEU 382 HB2 -0.09 -0.05 -0.14 -0.04 1.64 1.31 1nbyB1 LEU 382 HB3 -0.10 -0.06 0.11 -0.04 1.64 1.55 1nbyB1 LEU 382 HG -0.01 0.16 -0.22 -0.04 1.64 1.52 1nbyB1 LEU 382 HD13 -0.01 0.00 -0.15 -0.04 0.93 0.73 1nbyB1 LEU 382 HD23 0.09 -0.02 -0.09 -0.04 0.89 0.83 1nbyB1 ASN 383 H -0.06 0.66 0.21 -0.55 8.53 8.80 1nbyB1 ASN 383 HA -0.04 0.02 0.62 -0.75 4.76 4.60 1nbyB1 ASN 383 HB2 -0.03 0.04 0.08 -0.04 2.88 2.93 1nbyB1 ASN 383 HB3 -0.03 -0.04 0.05 -0.04 2.79 2.73 1nbyB1 ASN 383 HD21 -0.04 -0.05 -0.05 -0.04 7.03 6.86 1nbyB1 ASN 383 HD22 -0.03 0.06 -0.01 -0.04 7.74 7.72 1nbyB1 SER 384 H -0.02 0.13 -0.04 -0.55 8.46 7.98 1nbyB1 SER 384 HA -0.01 0.10 0.24 -0.75 4.49 4.06 1nbyB1 SER 384 HB2 -0.01 0.07 0.05 -0.04 3.95 4.02 1nbyB1 SER 384 HB3 -0.01 -0.03 0.13 -0.04 3.93 3.98 1nbyB1 VAL 385 H -0.01 0.47 -0.18 -0.55 8.24 7.96 1nbyB1 VAL 385 HA 0.01 0.16 0.37 -0.75 4.13 3.92 1nbyB1 VAL 385 HB 0.03 -0.02 -0.04 -0.04 2.12 2.05 1nbyB1 VAL 385 HG13 -0.01 0.02 -0.14 -0.04 0.97 0.80 1nbyB1 VAL 385 HG23 -0.01 0.04 -0.29 -0.04 0.95 0.66 1nbyB1 THR 386 H 0.03 0.21 0.16 -0.55 8.28 8.14 1nbyB1 THR 386 HA 0.01 0.16 0.75 -0.75 4.39 4.55 1nbyB1 THR 386 HB 0.00 -0.08 0.17 -0.04 4.32 4.38 1nbyB1 THR 386 HG23 0.00 0.07 -0.13 -0.04 1.22 1.12 1nbyB1 THR 387 H 0.01 0.18 0.14 -0.55 8.28 8.06 1nbyB1 THR 387 HA 0.04 0.21 0.42 -0.75 4.39 4.31 1nbyB1 THR 387 HB 0.00 -0.03 0.13 -0.04 4.32 4.38 1nbyB1 THR 387 HG23 0.02 0.03 0.04 -0.04 1.22 1.27 1nbyB1 GLU 388 H 0.01 0.03 -0.31 -0.55 8.60 7.78 1nbyB1 GLU 388 HA 0.00 0.12 0.43 -0.75 4.29 4.08 1nbyB1 GLU 388 HB2 -0.02 -0.02 -0.00 -0.04 2.09 2.01 1nbyB1 GLU 388 HB3 -0.10 0.06 0.09 -0.04 1.99 2.01 1nbyB1 GLU 388 HG2 -0.05 0.03 0.03 -0.04 2.34 2.30 1nbyB1 GLU 388 HG3 -0.06 0.05 0.04 -0.04 2.34 2.33 1nbyB1 ASP 389 H 0.09 0.58 -0.45 -0.55 8.40 8.08 1nbyB1 ASP 389 HA 0.29 0.15 0.66 -0.75 4.63 4.98 1nbyB1 ASP 389 HB2 0.10 0.08 0.03 -0.04 2.71 2.88 1nbyB1 ASP 389 HB3 0.18 -0.01 0.04 -0.04 2.70 2.87 1nbyB1 THR 390 H 0.15 0.41 -0.13 -0.55 8.28 8.16 1nbyB1 THR 390 HA 0.18 0.18 0.66 -0.75 4.39 4.65 1nbyB1 THR 390 HB 0.13 0.02 0.25 -0.04 4.32 4.69 1nbyB1 THR 390 HG23 0.13 -0.01 0.03 -0.04 1.22 1.33 1nbyB1 ALA 391 H 0.22 0.55 0.43 -0.55 8.40 9.05 1nbyB1 ALA 391 HA 0.05 0.05 0.47 -0.75 4.34 4.15 1nbyB1 ALA 391 HB3 -0.35 0.03 -0.26 -0.04 1.41 0.80 1nbyB1 THR 392 H -0.15 0.57 0.30 -0.55 8.28 8.45 1nbyB1 THR 392 HA -0.02 0.15 0.83 -0.75 4.39 4.59 1nbyB1 THR 392 HB -0.09 -0.03 0.17 -0.04 4.32 4.33 1nbyB1 THR 392 HG23 -0.43 -0.01 -0.23 -0.04 1.22 0.51 1nbyB1 TYR 393 H 0.11 0.83 0.33 -0.55 8.29 9.02 1nbyB1 TYR 393 HA 0.01 0.18 1.03 -0.75 4.56 5.02 1nbyB1 TYR 393 HB2 -0.01 0.07 0.11 -0.04 3.06 3.18 1nbyB1 TYR 393 HB3 0.13 -0.03 -0.09 -0.04 2.98 2.94 1nbyB1 TYR 393 HD2 -0.06 0.03 -0.14 -0.04 7.15 6.95 1nbyB1 TYR 393 HE2 -0.05 0.04 -0.07 -0.04 6.85 6.73 1nbyB1 TYR 394 H 0.36 0.82 0.42 -0.55 8.29 9.35 1nbyB1 TYR 394 HA 0.21 0.06 1.03 -0.75 4.56 5.11 1nbyB1 TYR 394 HB2 0.28 -0.01 0.01 -0.04 3.06 3.29 1nbyB1 TYR 394 HB3 0.35 0.05 -0.05 -0.04 2.98 3.28 1nbyB1 TYR 394 HD2 0.21 0.10 -0.23 -0.04 7.15 7.19 1nbyB1 TYR 394 HE2 0.04 0.08 -0.16 -0.04 6.85 6.76 1nbyB1 CYS 395 H 0.02 0.07 0.20 -0.55 8.50 8.24 1nbyB1 CYS 395 HA -0.68 0.38 1.06 -0.75 4.58 4.58 1nbyB1 CYS 395 HB2 -0.88 0.07 0.04 -0.04 2.97 2.16 1nbyB1 CYS 395 HB3 -2.14 0.03 -0.02 -0.04 2.97 0.80 1nbyB1 ALA 396 H -0.27 0.55 0.24 -0.55 8.40 8.38 1nbyB1 ALA 396 HA -0.29 0.15 0.67 -0.75 4.34 4.12 1nbyB1 ALA 396 HB3 -1.48 0.01 -0.08 -0.04 1.41 -0.19 1nbyB1 SER 397 H -0.14 0.53 0.24 -0.55 8.46 8.54 1nbyB1 SER 397 HA -0.08 0.19 0.63 -0.75 4.49 4.47 1nbyB1 SER 397 HB2 -0.24 -0.06 0.13 -0.04 3.95 3.74 1nbyB1 SER 397 HB3 0.00 0.12 0.09 -0.04 3.93 4.11 1nbyB1 TRP 398 H -0.10 0.61 0.25 -0.55 7.97 8.18 1nbyB1 TRP 398 HA -0.10 0.11 0.30 -0.75 4.62 4.18 1nbyB1 TRP 398 HB2 -0.17 -0.01 -0.11 -0.04 3.23 2.89 1nbyB1 TRP 398 HB3 -0.33 -0.08 0.10 -0.04 3.23 2.88 1nbyB1 TRP 398 HD1 -0.99 -0.00 -0.12 -0.04 7.22 6.07 1nbyB1 TRP 398 HE1 -0.72 0.01 -0.08 -0.04 10.20 9.37 1nbyB1 TRP 398 HE3 -0.32 -0.04 -0.31 -0.04 7.59 6.88 1nbyB1 TRP 398 HZ2 -0.18 0.01 -0.05 -0.04 7.44 7.18 1nbyB1 TRP 398 HZ3 -0.22 0.02 -0.06 -0.04 7.13 6.82 1nbyB1 TRP 398 HH2 -0.15 0.01 -0.04 -0.04 7.19 6.97 1nbyB1 GLY 399 H 0.02 0.03 -0.20 -0.55 8.43 7.74 1nbyB1 GLY 399 HA2 -0.11 0.14 0.40 -0.51 4.01 3.93 1nbyB1 GLY 399 HA3 0.02 -0.01 0.27 -0.51 4.01 3.78 1nbyB1 GLY 400 H -0.12 0.35 -0.66 -0.55 8.43 7.45 1nbyB1 GLY 400 HA2 -0.05 0.09 0.20 -0.51 4.01 3.73 1nbyB1 GLY 400 HA3 0.09 0.12 0.32 -0.51 4.01 4.03 1nbyB1 ASP 401 H 0.02 -0.05 -0.52 -0.55 8.40 7.30 1nbyB1 ASP 401 HA 0.12 0.19 0.49 -0.75 4.63 4.68 1nbyB1 ASP 401 HB2 0.05 0.04 0.06 -0.04 2.71 2.82 1nbyB1 ASP 401 HB3 0.03 0.05 -0.00 -0.04 2.70 2.74 1nbyB1 VAL 402 H 0.05 -0.02 -0.21 -0.55 8.24 7.50 1nbyB1 VAL 402 HA 0.21 0.28 0.86 -0.75 4.13 4.73 1nbyB1 VAL 402 HB 0.12 0.12 -0.13 -0.04 2.12 2.19 1nbyB1 VAL 402 HG13 0.18 -0.07 -0.07 -0.04 0.97 0.96 1nbyB1 VAL 402 HG23 0.13 0.02 -0.20 -0.04 0.95 0.86 1nbyB1 TRP 403 H 0.32 0.32 0.17 -0.55 7.97 8.23 1nbyB1 TRP 403 HA 0.04 0.14 1.04 -0.75 4.62 5.09 1nbyB1 TRP 403 HB2 -0.01 -0.01 0.02 -0.04 3.23 3.19 1nbyB1 TRP 403 HB3 -0.02 0.15 0.02 -0.04 3.23 3.35 1nbyB1 TRP 403 HD1 -0.02 -0.07 -0.51 -0.04 7.22 6.59 1nbyB1 TRP 403 HE1 -0.06 0.21 -0.02 -0.04 10.20 10.30 1nbyB1 TRP 403 HE3 -0.26 0.04 -0.11 -0.04 7.59 7.23 1nbyB1 TRP 403 HZ2 -0.08 0.00 -0.08 -0.04 7.44 7.24 1nbyB1 TRP 403 HZ3 -0.34 -0.02 -0.16 -0.04 7.13 6.58 1nbyB1 TRP 403 HH2 -0.14 -0.03 -0.13 -0.04 7.19 6.85 1nbyB1 GLY 404 H 0.18 0.51 0.29 -0.55 8.43 8.88 1nbyB1 GLY 404 HA2 0.11 0.33 0.63 -0.51 4.01 4.56 1nbyB1 GLY 404 HA3 0.10 -0.15 0.30 -0.51 4.01 3.75 1nbyB1 ALA 405 H 0.11 0.14 0.26 -0.55 8.40 8.36 1nbyB1 ALA 405 HA 0.17 0.12 0.50 -0.75 4.34 4.38 1nbyB1 ALA 405 HB3 0.07 0.01 0.18 -0.04 1.41 1.63 1nbyB1 GLY 406 H 0.15 -0.17 -0.23 -0.55 8.43 7.63 1nbyB1 GLY 406 HA2 -0.14 0.14 0.42 -0.51 4.01 3.93 1nbyB1 GLY 406 HA3 -0.33 0.15 0.55 -0.51 4.01 3.88 1nbyB1 THR 407 H -0.09 0.59 0.30 -0.55 8.28 8.53 1nbyB1 THR 407 HA -0.02 0.15 0.85 -0.75 4.39 4.62 1nbyB1 THR 407 HB 0.02 -0.01 -0.21 -0.04 4.32 4.09 1nbyB1 THR 407 HG23 0.05 0.01 -0.12 -0.04 1.22 1.12 1nbyB1 THR 408 H -0.01 0.14 0.16 -0.55 8.28 8.03 1nbyB1 THR 408 HA 0.05 0.17 0.84 -0.75 4.39 4.70 1nbyB1 THR 408 HB -0.00 -0.02 0.15 -0.04 4.32 4.40 1nbyB1 THR 408 HG23 0.04 0.01 -0.21 -0.04 1.22 1.02 1nbyB1 VAL 409 H 0.16 0.67 0.40 -0.55 8.24 8.91 1nbyB1 VAL 409 HA -0.00 0.26 0.95 -0.75 4.13 4.58 1nbyB1 VAL 409 HB -0.06 -0.03 0.09 -0.04 2.12 2.08 1nbyB1 VAL 409 HG13 -0.10 -0.02 -0.32 -0.04 0.97 0.49 1nbyB1 VAL 409 HG23 -0.24 0.04 -0.21 -0.04 0.95 0.49 1nbyB1 THR 410 H 0.05 0.75 0.28 -0.55 8.28 8.81 1nbyB1 THR 410 HA 0.12 0.08 0.93 -0.75 4.39 4.77 1nbyB1 THR 410 HB 0.12 0.03 0.13 -0.04 4.32 4.56 1nbyB1 THR 410 HG23 0.23 -0.01 -0.11 -0.04 1.22 1.28 1nbyB1 VAL 411 H 0.11 0.18 0.15 -0.55 8.24 8.13 1nbyB1 VAL 411 HA 0.06 0.45 0.94 -0.75 4.13 4.83 1nbyB1 VAL 411 HB 0.06 -0.06 -0.07 -0.04 2.12 2.01 1nbyB1 VAL 411 HG13 0.02 -0.03 -0.59 -0.04 0.97 0.34 1nbyB1 VAL 411 HG23 0.06 0.01 -0.35 -0.04 0.95 0.63 1nbyB1 SER 412 H 0.06 0.66 0.22 -0.55 8.46 8.86 1nbyB1 SER 412 HA -0.01 0.00 0.61 -0.75 4.49 4.34 1nbyB1 SER 412 HB2 0.11 0.11 -0.14 -0.04 3.95 4.00 1nbyB1 SER 412 HB3 0.24 0.05 -0.16 -0.04 3.93 4.02 1nbyB1 SER 413 H -0.10 0.12 0.16 -0.55 8.46 8.09 1nbyB1 SER 413 HA -0.06 0.20 0.79 -0.75 4.49 4.67 1nbyB1 SER 413 HB2 -0.06 0.03 0.14 -0.04 3.95 4.02 1nbyB1 SER 413 HB3 -0.05 -0.00 0.09 -0.04 3.93 3.93 1nbyB1 ALA 414 H -0.38 -0.06 -0.18 -0.55 8.40 7.24 1nbyB1 ALA 414 HA -0.29 0.05 0.41 -0.75 4.34 3.75 1nbyB1 ALA 414 HB3 -1.12 0.02 0.00 -0.04 1.41 0.27 1nbyB1 LYS 415 H -0.15 0.11 0.12 -0.55 8.42 7.94 1nbyB1 LYS 415 HA 0.03 0.14 0.74 -0.75 4.32 4.48 1nbyB1 LYS 415 HB2 -0.01 -0.00 0.05 -0.04 1.87 1.87 1nbyB1 LYS 415 HB3 0.03 0.03 0.07 -0.04 1.79 1.88 1nbyB1 LYS 415 HG2 -0.01 0.02 -0.04 -0.04 1.46 1.40 1nbyB1 LYS 415 HG3 -0.05 0.02 -0.06 -0.04 1.46 1.33 1nbyB1 LYS 415 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 1nbyB1 LYS 415 HD3 0.00 0.00 0.01 -0.04 1.68 1.66 1nbyB1 LYS 415 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1nbyB1 LYS 415 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.94 1nbyB1 THR 416 H 0.15 0.06 0.08 -0.55 8.28 8.03 1nbyB1 THR 416 HA 0.36 0.18 0.28 -0.75 4.39 4.46 1nbyB1 THR 416 HB 0.11 -0.06 0.10 -0.04 4.32 4.43 1nbyB1 THR 416 HG23 0.15 0.04 -0.19 -0.04 1.22 1.17 1nbyB1 THR 417 H 0.32 0.70 0.37 -0.55 8.28 9.12 1nbyB1 THR 417 HA 0.10 0.05 0.87 -0.75 4.39 4.67 1nbyB1 THR 417 HB 0.15 -0.12 0.09 -0.04 4.32 4.40 1nbyB1 THR 417 HG23 0.05 0.04 0.01 -0.04 1.22 1.28 1nbyB1 ALA 418 H 0.07 0.10 0.13 -0.55 8.40 8.14 1nbyB1 ALA 418 HA -0.05 0.03 0.46 -0.75 4.34 4.03 1nbyB1 ALA 418 HB3 0.03 0.01 0.06 -0.04 1.41 1.46 1nbyB1 PRO 419 HA 0.00 0.28 0.33 -0.51 4.44 4.54 1nbyB1 PRO 419 HB2 -0.12 0.04 -0.19 -0.04 2.28 1.97 1nbyB1 PRO 419 HB3 -0.12 -0.03 -0.15 -0.04 2.02 1.68 1nbyB1 PRO 419 HG2 -0.16 -0.00 -0.14 -0.04 2.03 1.69 1nbyB1 PRO 419 HG3 -0.32 0.00 -0.16 -0.04 2.03 1.52 1nbyB1 PRO 419 HD2 -0.13 0.02 0.12 -0.04 3.68 3.65 1nbyB1 PRO 419 HD3 -0.63 0.13 0.10 -0.04 3.65 3.21 1nbyB1 SER 420 H -0.08 0.66 0.31 -0.55 8.46 8.79 1nbyB1 SER 420 HA -0.18 0.10 0.70 -0.75 4.49 4.35 1nbyB1 SER 420 HB2 -0.24 -0.01 0.15 -0.04 3.95 3.81 1nbyB1 SER 420 HB3 -0.55 -0.03 0.00 -0.04 3.93 3.32 1nbyB1 VAL 421 H -0.31 0.21 0.09 -0.55 8.24 7.69 1nbyB1 VAL 421 HA -0.28 0.31 1.07 -0.75 4.13 4.48 1nbyB1 VAL 421 HB -0.14 -0.01 0.00 -0.04 2.12 1.93 1nbyB1 VAL 421 HG13 -0.13 -0.01 -0.27 -0.04 0.97 0.52 1nbyB1 VAL 421 HG23 -0.16 0.01 -0.31 -0.04 0.95 0.45 1nbyB1 TYR 422 H -0.09 0.75 0.32 -0.55 8.29 8.71 1nbyB1 TYR 422 HA 0.01 0.24 1.05 -0.75 4.56 5.11 1nbyB1 TYR 422 HB2 0.02 -0.08 0.07 -0.04 3.06 3.03 1nbyB1 TYR 422 HB3 0.02 0.09 0.02 -0.04 2.98 3.06 1nbyB1 TYR 422 HD2 0.02 0.03 -0.07 -0.04 7.15 7.09 1nbyB1 TYR 422 HE2 0.02 -0.00 -0.08 -0.04 6.85 6.74 1nbyB1 PRO 423 HA 0.11 0.15 0.67 -0.51 4.44 4.86 1nbyB1 PRO 423 HB2 0.10 -0.05 -0.01 -0.04 2.28 2.28 1nbyB1 PRO 423 HB3 0.10 0.08 -0.04 -0.04 2.02 2.12 1nbyB1 PRO 423 HG2 0.09 -0.01 0.13 -0.04 2.03 2.20 1nbyB1 PRO 423 HG3 0.10 0.08 0.11 -0.04 2.03 2.27 1nbyB1 PRO 423 HD2 0.20 0.08 0.28 -0.04 3.68 4.19 1nbyB1 PRO 423 HD3 0.13 0.18 0.19 -0.04 3.65 4.10 1nbyB1 LEU 424 H 0.12 0.68 0.28 -0.55 8.37 8.91 1nbyB1 LEU 424 HA 0.05 0.17 0.86 -0.75 4.35 4.67 1nbyB1 LEU 424 HB2 0.09 -0.18 0.09 -0.04 1.64 1.59 1nbyB1 LEU 424 HB3 0.04 0.03 -0.08 -0.04 1.64 1.59 1nbyB1 LEU 424 HG 0.12 0.01 -0.45 -0.04 1.64 1.27 1nbyB1 LEU 424 HD13 0.09 -0.02 -0.20 -0.04 0.93 0.76 1nbyB1 LEU 424 HD23 0.07 0.05 -0.17 -0.04 0.89 0.80 1nbyB1 ALA 425 H 0.02 0.27 0.10 -0.55 8.40 8.24 1nbyB1 ALA 425 HA -0.13 0.21 0.98 -0.75 4.34 4.65 1nbyB1 ALA 425 HB3 0.06 -0.00 -0.01 -0.04 1.41 1.41 1nbyB1 PRO 426 HA 0.01 -0.00 0.41 -0.51 4.44 4.35 1nbyB1 PRO 426 HB2 0.07 0.16 -0.08 -0.04 2.28 2.39 1nbyB1 PRO 426 HB3 0.02 0.03 0.12 -0.04 2.02 2.15 1nbyB1 PRO 426 HG2 0.19 -0.10 -0.10 -0.04 2.03 1.98 1nbyB1 PRO 426 HG3 0.14 0.09 -0.11 -0.04 2.03 2.11 1nbyB1 PRO 426 HD2 -0.13 0.05 0.20 -0.04 3.68 3.76 1nbyB1 PRO 426 HD3 -0.16 0.25 0.19 -0.04 3.65 3.89 1nbyB1 VAL 427 H 0.02 0.11 0.17 -0.55 8.24 7.99 1nbyB1 VAL 427 HA 0.03 0.03 0.43 -0.75 4.13 3.86 1nbyB1 VAL 427 HB 0.02 0.01 0.13 -0.04 2.12 2.25 1nbyB1 VAL 427 HG13 0.02 0.01 -0.00 -0.04 0.97 0.95 1nbyB1 VAL 427 HG23 0.01 0.01 0.12 -0.04 0.95 1.05 1nbyB1 CYS 428 H 0.04 0.12 0.23 -0.55 8.50 8.34 1nbyB1 CYS 428 HA 0.05 0.02 0.35 -0.75 4.58 4.25 1nbyB1 CYS 428 HB2 0.03 0.02 0.17 -0.04 2.97 3.15 1nbyB1 CYS 428 HB3 0.03 -0.03 0.06 -0.04 2.97 2.99 1nbyB1 GLY 429 H 0.10 0.37 -0.19 -0.55 8.43 8.17 1nbyB1 GLY 429 HA2 0.22 0.00 0.17 -0.51 4.01 3.89 1nbyB1 GLY 429 HA3 0.11 -0.00 0.27 -0.51 4.01 3.88 1nbyB1 ASP 430 H 0.07 0.35 -0.57 -0.55 8.40 7.70 1nbyB1 ASP 430 HA 0.06 0.09 0.64 -0.75 4.63 4.66 1nbyB1 ASP 430 HB2 0.04 0.03 0.09 -0.04 2.71 2.83 1nbyB1 ASP 430 HB3 0.04 -0.05 -0.06 -0.04 2.70 2.58 1nbyB1 THR 431 H 0.07 0.24 0.21 -0.55 8.28 8.25 1nbyB1 THR 431 HA 0.11 0.00 0.64 -0.75 4.39 4.39 1nbyB1 THR 431 HB 0.07 0.00 0.20 -0.04 4.32 4.55 1nbyB1 THR 431 HG23 0.11 0.03 -0.14 -0.04 1.22 1.18 1nbyB1 THR 432 H 0.05 0.08 0.11 -0.55 8.28 7.97 1nbyB1 THR 432 HA 0.03 0.14 0.53 -0.75 4.39 4.33 1nbyB1 THR 432 HB 0.02 -0.17 0.29 -0.04 4.32 4.42 1nbyB1 THR 432 HG23 0.02 0.01 0.03 -0.04 1.22 1.24 1nbyB1 GLY 433 H 0.02 0.03 0.14 -0.55 8.43 8.08 1nbyB1 GLY 433 HA2 0.02 0.10 0.33 -0.51 4.01 3.95 1nbyB1 GLY 433 HA3 0.01 -0.09 0.47 -0.51 4.01 3.89 1nbyB1 SER 434 H 0.01 0.09 0.18 -0.55 8.46 8.20 1nbyB1 SER 434 HA 0.02 0.20 0.67 -0.75 4.49 4.62 1nbyB1 SER 434 HB2 0.01 -0.03 0.15 -0.04 3.95 4.04 1nbyB1 SER 434 HB3 0.01 0.05 0.12 -0.04 3.93 4.07 1nbyB1 SER 435 H 0.01 0.06 -0.11 -0.55 8.46 7.88 1nbyB1 SER 435 HA 0.02 0.12 1.05 -0.75 4.49 4.93 1nbyB1 SER 435 HB2 -0.01 0.13 -0.01 -0.04 3.95 4.01 1nbyB1 SER 435 HB3 -0.00 -0.04 -0.14 -0.04 3.93 3.71 1nbyB1 VAL 436 H -0.01 0.76 0.27 -0.55 8.24 8.71 1nbyB1 VAL 436 HA -0.01 0.11 0.91 -0.75 4.13 4.39 1nbyB1 VAL 436 HB 0.11 0.04 -0.16 -0.04 2.12 2.06 1nbyB1 VAL 436 HG13 0.09 0.01 -0.15 -0.04 0.97 0.88 1nbyB1 VAL 436 HG23 -0.07 0.01 -0.18 -0.04 0.95 0.67 1nbyB1 THR 437 H -0.07 0.18 0.18 -0.55 8.28 8.02 1nbyB1 THR 437 HA -0.16 0.32 1.13 -0.75 4.39 4.93 1nbyB1 THR 437 HB -0.05 -0.05 0.11 -0.04 4.32 4.29 1nbyB1 THR 437 HG23 -0.04 0.01 -0.13 -0.04 1.22 1.01 1nbyB1 LEU 438 H -0.31 0.65 0.41 -0.55 8.37 8.58 1nbyB1 LEU 438 HA -0.23 0.22 0.94 -0.75 4.35 4.52 1nbyB1 LEU 438 HB2 -0.51 -0.04 0.05 -0.04 1.64 1.09 1nbyB1 LEU 438 HB3 -0.33 0.05 0.24 -0.04 1.64 1.56 1nbyB1 LEU 438 HG -0.64 -0.04 -0.30 -0.04 1.64 0.62 1nbyB1 LEU 438 HD13 -1.33 -0.01 -0.05 -0.04 0.93 -0.51 1nbyB1 LEU 438 HD23 -1.01 0.04 0.01 -0.04 0.89 -0.11 1nbyB1 GLY 439 H 0.02 0.59 0.43 -0.55 8.43 8.93 1nbyB1 GLY 439 HA2 0.29 0.20 0.89 -0.51 4.01 4.88 1nbyB1 GLY 439 HA3 0.15 -0.01 0.40 -0.51 4.01 4.04 1nbyB1 CYS 440 H 0.30 0.53 0.37 -0.55 8.50 9.15 1nbyB1 CYS 440 HA 0.11 0.26 0.93 -0.75 4.58 5.13 1nbyB1 CYS 440 HB2 -0.20 -0.01 -0.20 -0.04 2.97 2.52 1nbyB1 CYS 440 HB3 -0.07 -0.05 0.07 -0.04 2.97 2.88 1nbyB1 LEU 441 H 0.10 0.70 0.28 -0.55 8.37 8.90 1nbyB1 LEU 441 HA 0.10 0.16 1.00 -0.75 4.35 4.86 1nbyB1 LEU 441 HB2 0.12 -0.02 -0.03 -0.04 1.64 1.67 1nbyB1 LEU 441 HB3 0.21 0.00 0.13 -0.04 1.64 1.94 1nbyB1 LEU 441 HG 0.21 -0.02 -0.30 -0.04 1.64 1.48 1nbyB1 LEU 441 HD13 0.10 0.03 -0.09 -0.04 0.93 0.92 1nbyB1 LEU 441 HD23 0.16 -0.01 -0.09 -0.04 0.89 0.92 1nbyB1 VAL 442 H 0.07 0.96 0.40 -0.55 8.24 9.13 1nbyB1 VAL 442 HA -0.08 0.25 0.94 -0.75 4.13 4.49 1nbyB1 VAL 442 HB 0.07 -0.06 0.14 -0.04 2.12 2.23 1nbyB1 VAL 442 HG13 -0.15 -0.00 -0.19 -0.04 0.97 0.59 1nbyB1 VAL 442 HG23 -0.09 -0.00 -0.25 -0.04 0.95 0.56 1nbyB1 LYS 443 H -0.06 0.74 0.32 -0.55 8.42 8.87 1nbyB1 LYS 443 HA 0.12 0.17 1.19 -0.75 4.32 5.04 1nbyB1 LYS 443 HB2 0.12 -0.05 -0.22 -0.04 1.87 1.69 1nbyB1 LYS 443 HB3 0.10 0.02 0.02 -0.04 1.79 1.89 1nbyB1 LYS 443 HG2 0.08 0.05 -0.20 -0.04 1.46 1.35 1nbyB1 LYS 443 HG3 0.07 -0.02 -0.00 -0.04 1.46 1.46 1nbyB1 LYS 443 HD2 0.15 -0.03 -0.09 -0.04 1.69 1.68 1nbyB1 LYS 443 HD3 0.24 0.00 -0.09 -0.04 1.68 1.80 1nbyB1 LYS 443 HE2 0.05 -0.01 -0.06 -0.04 2.99 2.93 1nbyB1 LYS 443 HE3 0.06 -0.02 -0.06 -0.04 2.99 2.93 1nbyB1 GLY 444 H 0.02 0.24 0.13 -0.55 8.43 8.28 1nbyB1 GLY 444 HA2 -0.00 -0.00 0.28 -0.51 4.01 3.77 1nbyB1 GLY 444 HA3 0.03 0.05 0.45 -0.51 4.01 4.03 1nbyB1 TYR 445 H -0.09 0.34 0.05 -0.55 8.29 8.03 1nbyB1 TYR 445 HA -0.04 0.46 0.80 -0.75 4.56 5.02 1nbyB1 TYR 445 HB2 -0.58 0.10 -0.01 -0.04 3.06 2.52 1nbyB1 TYR 445 HB3 -0.24 -0.08 -0.24 -0.04 2.98 2.37 1nbyB1 TYR 445 HD2 -0.01 0.10 -0.39 -0.04 7.15 6.81 1nbyB1 TYR 445 HE2 -0.04 -0.05 -0.25 -0.04 6.85 6.47 1nbyB1 PHE 446 H 0.27 0.67 0.27 -0.55 8.34 8.98 1nbyB1 PHE 446 HA 0.33 -0.06 0.44 -0.75 4.62 4.57 1nbyB1 PHE 446 HB2 0.05 0.05 -0.17 -0.04 3.15 3.04 1nbyB1 PHE 446 HB3 0.10 0.14 -0.04 -0.04 3.06 3.22 1nbyB1 PHE 446 HD2 0.07 0.01 -0.33 -0.04 7.28 6.99 1nbyB1 PHE 446 HE2 0.08 0.00 -0.13 -0.04 7.38 7.29 1nbyB1 PHE 446 HZ 0.07 -0.01 -0.13 -0.04 7.32 7.22 1nbyB1 PRO 447 HA -0.96 0.04 0.28 -0.51 4.44 3.29 1nbyB1 PRO 447 HB2 -0.42 0.05 0.12 -0.04 2.28 1.99 1nbyB1 PRO 447 HB3 -1.03 0.01 0.03 -0.04 2.02 0.99 1nbyB1 PRO 447 HG2 -0.16 0.20 -0.10 -0.04 2.03 1.93 1nbyB1 PRO 447 HG3 -0.15 -0.00 0.03 -0.04 2.03 1.86 1nbyB1 PRO 447 HD2 0.00 0.04 0.39 -0.04 3.68 4.07 1nbyB1 PRO 447 HD3 0.03 0.07 -0.05 -0.04 3.65 3.66 1nbyB1 GLU 448 H -0.41 0.06 0.08 -0.55 8.60 7.79 1nbyB1 GLU 448 HA 0.08 0.06 0.46 -0.75 4.29 4.14 1nbyB1 GLU 448 HB2 -0.28 0.01 0.03 -0.04 2.09 1.81 1nbyB1 GLU 448 HB3 -0.17 -0.01 0.09 -0.04 1.99 1.86 1nbyB1 GLU 448 HG2 -0.94 0.00 -0.04 -0.04 2.34 1.32 1nbyB1 GLU 448 HG3 -1.51 -0.02 -0.00 -0.04 2.34 0.77 1nbyB1 PRO 449 HA 0.00 -0.01 0.36 -0.51 4.44 4.28 1nbyB1 PRO 449 HB2 -0.05 0.14 0.11 -0.04 2.28 2.44 1nbyB1 PRO 449 HB3 -0.06 -0.01 0.06 -0.04 2.02 1.98 1nbyB1 PRO 449 HG2 -0.07 0.02 -0.15 -0.04 2.03 1.78 1nbyB1 PRO 449 HG3 -0.06 0.03 -0.00 -0.04 2.03 1.96 1nbyB1 PRO 449 HD2 -0.10 0.04 0.34 -0.04 3.68 3.91 1nbyB1 PRO 449 HD3 -0.08 0.11 -0.02 -0.04 3.65 3.61 1nbyB1 VAL 450 H -0.07 0.23 0.22 -0.55 8.24 8.07 1nbyB1 VAL 450 HA -0.09 0.28 0.93 -0.75 4.13 4.50 1nbyB1 VAL 450 HB -0.25 0.07 -0.00 -0.04 2.12 1.89 1nbyB1 VAL 450 HG13 -0.76 -0.02 -0.16 -0.04 0.97 -0.01 1nbyB1 VAL 450 HG23 -0.24 -0.04 -0.16 -0.04 0.95 0.46 1nbyB1 THR 451 H -0.10 0.54 0.33 -0.55 8.28 8.51 1nbyB1 THR 451 HA -0.07 0.18 0.94 -0.75 4.39 4.69 1nbyB1 THR 451 HB -0.06 0.03 -0.01 -0.04 4.32 4.24 1nbyB1 THR 451 HG23 -0.05 0.01 -0.12 -0.04 1.22 1.01 1nbyB1 LEU 452 H -0.08 0.24 0.14 -0.55 8.37 8.13 1nbyB1 LEU 452 HA -0.18 0.41 1.16 -0.75 4.35 4.98 1nbyB1 LEU 452 HB2 -0.14 -0.02 -0.17 -0.04 1.64 1.26 1nbyB1 LEU 452 HB3 -0.10 -0.02 0.03 -0.04 1.64 1.51 1nbyB1 LEU 452 HG -0.41 0.06 -0.06 -0.04 1.64 1.18 1nbyB1 LEU 452 HD13 -0.16 -0.01 -0.18 -0.04 0.93 0.54 1nbyB1 LEU 452 HD23 -0.51 -0.01 -0.37 -0.04 0.89 -0.05 1nbyB1 THR 453 H -0.25 0.57 0.36 -0.55 8.28 8.40 1nbyB1 THR 453 HA -0.06 0.25 0.84 -0.75 4.39 4.67 1nbyB1 THR 453 HB -0.00 -0.09 -0.01 -0.04 4.32 4.18 1nbyB1 THR 453 HG23 -0.03 0.03 -0.23 -0.04 1.22 0.94 1nbyB1 TRP 454 H 0.18 0.32 0.17 -0.55 7.97 8.08 1nbyB1 TRP 454 HA -0.01 0.30 1.01 -0.75 4.62 5.17 1nbyB1 TRP 454 HB2 -0.02 0.33 0.16 -0.04 3.23 3.66 1nbyB1 TRP 454 HB3 -0.01 -0.03 -0.02 -0.04 3.23 3.12 1nbyB1 TRP 454 HD1 -0.03 0.04 -0.18 -0.04 7.22 7.01 1nbyB1 TRP 454 HE1 -0.02 -0.00 -0.32 -0.04 10.20 9.82 1nbyB1 TRP 454 HE3 -0.02 -0.04 -0.28 -0.04 7.59 7.21 1nbyB1 TRP 454 HZ2 -0.00 0.12 -0.31 -0.04 7.44 7.20 1nbyB1 TRP 454 HZ3 -0.05 -0.00 -0.27 -0.04 7.13 6.77 1nbyB1 TRP 454 HH2 -0.04 0.03 -0.47 -0.04 7.19 6.68 1nbyB1 ASN 455 H 0.19 0.70 0.28 -0.55 8.53 9.16 1nbyB1 ASN 455 HA 0.10 0.06 0.32 -0.75 4.76 4.49 1nbyB1 ASN 455 HB2 0.14 0.02 -0.23 -0.04 2.88 2.77 1nbyB1 ASN 455 HB3 0.09 0.04 0.18 -0.04 2.79 3.06 1nbyB1 ASN 455 HD21 0.13 0.30 0.09 -0.04 7.03 7.50 1nbyB1 ASN 455 HD22 0.09 -0.01 -0.08 -0.04 7.74 7.70 1nbyB1 SER 456 H 0.02 0.12 -0.32 -0.55 8.46 7.74 1nbyB1 SER 456 HA -0.00 0.02 0.14 -0.75 4.49 3.90 1nbyB1 SER 456 HB2 0.02 0.15 -0.18 -0.04 3.95 3.91 1nbyB1 SER 456 HB3 0.01 0.03 0.13 -0.04 3.93 4.06 1nbyB1 GLY 457 H 0.07 0.36 -0.60 -0.55 8.43 7.71 1nbyB1 GLY 457 HA2 0.05 -0.03 0.27 -0.51 4.01 3.79 1nbyB1 GLY 457 HA3 0.03 0.20 0.78 -0.51 4.01 4.51 1nbyB1 SER 458 H 0.06 0.62 -0.15 -0.55 8.46 8.44 1nbyB1 SER 458 HA 0.03 0.08 0.48 -0.75 4.49 4.33 1nbyB1 SER 458 HB2 0.05 0.11 0.13 -0.04 3.95 4.20 1nbyB1 SER 458 HB3 0.04 -0.06 0.11 -0.04 3.93 3.97 1nbyB1 LEU 459 H 0.10 0.34 -0.37 -0.55 8.37 7.90 1nbyB1 LEU 459 HA 0.02 0.09 0.75 -0.75 4.35 4.46 1nbyB1 LEU 459 HB2 0.08 0.01 -0.14 -0.04 1.64 1.55 1nbyB1 LEU 459 HB3 0.17 -0.09 -0.05 -0.04 1.64 1.63 1nbyB1 LEU 459 HG -0.14 0.04 -0.18 -0.04 1.64 1.31 1nbyB1 LEU 459 HD13 -0.05 -0.01 -0.01 -0.04 0.93 0.83 1nbyB1 LEU 459 HD23 -0.07 -0.01 -0.13 -0.04 0.89 0.64 1nbyB1 SER 460 H 0.01 0.04 0.04 -0.55 8.46 8.00 1nbyB1 SER 460 HA 0.05 0.20 0.96 -0.75 4.49 4.95 1nbyB1 SER 460 HB2 0.01 -0.02 0.06 -0.04 3.95 3.95 1nbyB1 SER 460 HB3 0.03 0.14 -0.10 -0.04 3.93 3.97 1nbyB1 SER 461 H -0.03 -0.03 0.14 -0.55 8.46 7.98 1nbyB1 SER 461 HA -0.06 0.14 0.73 -0.75 4.49 4.54 1nbyB1 SER 461 HB2 -0.03 0.02 0.11 -0.04 3.95 4.01 1nbyB1 SER 461 HB3 -0.04 0.00 0.12 -0.04 3.93 3.97 1nbyB1 GLY 462 H -0.11 0.12 0.18 -0.55 8.43 8.08 1nbyB1 GLY 462 HA2 -0.16 0.01 0.33 -0.51 4.01 3.67 1nbyB1 GLY 462 HA3 -0.13 0.14 0.46 -0.51 4.01 3.97 1nbyB1 VAL 463 H -0.20 0.12 -0.17 -0.55 8.24 7.43 1nbyB1 VAL 463 HA -0.21 0.35 1.04 -0.75 4.13 4.55 1nbyB1 VAL 463 HB -0.06 0.05 -0.00 -0.04 2.12 2.06 1nbyB1 VAL 463 HG13 0.15 -0.01 -0.21 -0.04 0.97 0.86 1nbyB1 VAL 463 HG23 -0.14 0.03 -0.33 -0.04 0.95 0.47 1nbyB1 HIS 464 H -0.01 0.63 0.26 -0.55 8.41 8.75 1nbyB1 HIS 464 HA -0.19 0.16 0.79 -0.75 4.63 4.63 1nbyB1 HIS 464 HB2 -0.04 -0.07 0.15 -0.04 3.26 3.26 1nbyB1 HIS 464 HB3 -0.63 0.02 -0.02 -0.04 3.20 2.53 1nbyB1 HIS 464 HD2 0.01 -0.01 -0.15 -0.04 6.97 6.77 1nbyB1 HIS 464 HE1 -0.04 -0.02 -0.03 -0.04 7.75 7.62 1nbyB1 THR 465 H -0.12 0.24 0.10 -0.55 8.28 7.95 1nbyB1 THR 465 HA 0.07 0.17 1.13 -0.75 4.39 5.01 1nbyB1 THR 465 HB -0.01 -0.01 0.15 -0.04 4.32 4.41 1nbyB1 THR 465 HG23 0.05 0.02 -0.08 -0.04 1.22 1.17 1nbyB1 PHE 466 H 0.31 0.57 0.32 -0.55 8.34 8.99 1nbyB1 PHE 466 HA 0.06 0.15 0.73 -0.75 4.62 4.80 1nbyB1 PHE 466 HB2 0.06 -0.08 0.13 -0.04 3.15 3.23 1nbyB1 PHE 466 HB3 0.05 0.08 0.12 -0.04 3.06 3.27 1nbyB1 PHE 466 HD2 0.05 0.11 -0.03 -0.04 7.28 7.36 1nbyB1 PHE 466 HE2 0.02 -0.02 -0.06 -0.04 7.38 7.27 1nbyB1 PHE 466 HZ -0.06 -0.02 -0.06 -0.04 7.32 7.14 1nbyB1 PRO 467 HA 0.09 0.01 0.55 -0.51 4.44 4.57 1nbyB1 PRO 467 HB2 0.10 0.04 0.05 -0.04 2.28 2.43 1nbyB1 PRO 467 HB3 0.07 0.01 0.13 -0.04 2.02 2.20 1nbyB1 PRO 467 HG2 0.09 0.01 0.11 -0.04 2.03 2.20 1nbyB1 PRO 467 HG3 0.06 0.05 0.11 -0.04 2.03 2.21 1nbyB1 PRO 467 HD2 0.24 0.07 0.23 -0.04 3.68 4.17 1nbyB1 PRO 467 HD3 0.11 0.15 0.26 -0.04 3.65 4.13 1nbyB1 ALA 468 H 0.10 0.03 0.20 -0.55 8.40 8.17 1nbyB1 ALA 468 HA 0.15 0.30 0.62 -0.75 4.34 4.66 1nbyB1 ALA 468 HB3 0.15 -0.04 0.03 -0.04 1.41 1.51 1nbyB1 VAL 469 H 0.12 0.53 0.43 -0.55 8.24 8.77 1nbyB1 VAL 469 HA 0.11 0.15 0.84 -0.75 4.13 4.48 1nbyB1 VAL 469 HB 0.04 -0.01 0.09 -0.04 2.12 2.19 1nbyB1 VAL 469 HG13 0.06 0.03 -0.12 -0.04 0.97 0.91 1nbyB1 VAL 469 HG23 0.03 0.02 -0.09 -0.04 0.95 0.87 1nbyB1 LEU 470 H 0.01 0.14 0.13 -0.55 8.37 8.10 1nbyB1 LEU 470 HA -0.27 0.22 0.50 -0.75 4.35 4.05 1nbyB1 LEU 470 HB2 -0.06 0.00 0.10 -0.04 1.64 1.64 1nbyB1 LEU 470 HB3 -0.09 -0.05 0.00 -0.04 1.64 1.46 1nbyB1 LEU 470 HG -0.21 -0.14 -0.15 -0.04 1.64 1.11 1nbyB1 LEU 470 HD13 -0.91 0.05 -0.38 -0.04 0.93 -0.34 1nbyB1 LEU 470 HD23 -0.05 0.01 -0.03 -0.04 0.89 0.78 1nbyB1 GLN 471 H -0.15 1.09 0.24 -0.55 8.47 9.10 1nbyB1 GLN 471 HA -0.05 0.08 0.81 -0.75 4.36 4.45 1nbyB1 GLN 471 HB2 -0.03 0.02 -0.15 -0.04 2.15 1.95 1nbyB1 GLN 471 HB3 -0.04 0.03 0.11 -0.04 2.02 2.08 1nbyB1 GLN 471 HG2 -0.02 -0.00 -0.11 -0.04 2.40 2.22 1nbyB1 GLN 471 HG3 -0.02 0.00 0.01 -0.04 2.39 2.35 1nbyB1 GLN 471 HE21 0.01 -0.01 -0.05 -0.04 6.97 6.89 1nbyB1 GLN 471 HE22 -0.00 -0.00 -0.04 -0.04 7.69 7.60 1nbyB1 SER 472 H -0.05 0.17 0.06 -0.55 8.46 8.09 1nbyB1 SER 472 HA -0.06 0.02 0.34 -0.75 4.49 4.05 1nbyB1 SER 472 HB2 -0.04 0.16 -0.13 -0.04 3.95 3.90 1nbyB1 SER 472 HB3 -0.05 0.03 0.22 -0.04 3.93 4.09 1nbyB1 ASP 473 H -0.11 0.05 -0.17 -0.55 8.40 7.63 1nbyB1 ASP 473 HA -0.15 -0.03 0.27 -0.75 4.63 3.97 1nbyB1 ASP 473 HB2 -0.13 0.34 0.18 -0.04 2.71 3.06 1nbyB1 ASP 473 HB3 -0.20 -0.08 0.11 -0.04 2.70 2.49 1nbyB1 LEU 474 H -0.14 0.43 -0.74 -0.55 8.37 7.37 1nbyB1 LEU 474 HA -0.12 0.24 0.92 -0.75 4.35 4.62 1nbyB1 LEU 474 HB2 -0.07 -0.00 0.01 -0.04 1.64 1.54 1nbyB1 LEU 474 HB3 -0.04 0.01 -0.16 -0.04 1.64 1.41 1nbyB1 LEU 474 HG -0.09 0.08 -0.15 -0.04 1.64 1.45 1nbyB1 LEU 474 HD13 -0.02 0.02 -0.03 -0.04 0.93 0.87 1nbyB1 LEU 474 HD23 -0.04 0.03 -0.23 -0.04 0.89 0.60 1nbyB1 TYR 475 H -0.20 0.76 0.26 -0.55 8.29 8.56 1nbyB1 TYR 475 HA -0.19 0.27 0.79 -0.75 4.56 4.67 1nbyB1 TYR 475 HB2 -1.54 0.07 -0.03 -0.04 3.06 1.52 1nbyB1 TYR 475 HB3 -0.60 -0.04 -0.09 -0.04 2.98 2.22 1nbyB1 TYR 475 HD2 -0.12 0.11 -0.18 -0.04 7.15 6.91 1nbyB1 TYR 475 HE2 -0.07 -0.01 -0.08 -0.04 6.85 6.64 1nbyB1 THR 476 H 0.04 0.50 0.41 -0.55 8.28 8.69 1nbyB1 THR 476 HA 0.13 0.32 1.09 -0.75 4.39 5.18 1nbyB1 THR 476 HB 0.04 -0.02 0.08 -0.04 4.32 4.39 1nbyB1 THR 476 HG23 0.08 0.01 -0.12 -0.04 1.22 1.16 1nbyB1 LEU 477 H 0.20 0.81 0.44 -0.55 8.37 9.27 1nbyB1 LEU 477 HA 0.15 0.15 0.66 -0.75 4.35 4.55 1nbyB1 LEU 477 HB2 0.20 0.01 -0.09 -0.04 1.64 1.73 1nbyB1 LEU 477 HB3 0.27 -0.06 -0.09 -0.04 1.64 1.72 1nbyB1 LEU 477 HG 0.15 0.27 0.04 -0.04 1.64 2.05 1nbyB1 LEU 477 HD13 0.09 -0.05 -0.05 -0.04 0.93 0.88 1nbyB1 LEU 477 HD23 0.06 -0.03 -0.37 -0.04 0.89 0.51 1nbyB1 SER 478 H 0.21 0.28 0.23 -0.55 8.46 8.63 1nbyB1 SER 478 HA 0.13 0.33 1.05 -0.75 4.49 5.24 1nbyB1 SER 478 HB2 0.14 0.02 0.07 -0.04 3.95 4.14 1nbyB1 SER 478 HB3 0.09 -0.02 -0.05 -0.04 3.93 3.91 1nbyB1 SER 479 H 0.24 0.50 0.40 -0.55 8.46 9.04 1nbyB1 SER 479 HA 0.33 0.29 1.07 -0.75 4.49 5.42 1nbyB1 SER 479 HB2 0.17 -0.01 -0.05 -0.04 3.95 4.02 1nbyB1 SER 479 HB3 0.28 -0.06 0.03 -0.04 3.93 4.14 1nbyB1 SER 480 H 0.29 0.64 0.39 -0.55 8.46 9.23 1nbyB1 SER 480 HA 0.13 0.27 1.15 -0.75 4.49 5.28 1nbyB1 SER 480 HB2 0.08 0.05 0.08 -0.04 3.95 4.12 1nbyB1 SER 480 HB3 0.24 -0.05 0.01 -0.04 3.93 4.09 1nbyB1 VAL 481 H -0.34 0.64 0.33 -0.55 8.24 8.32 1nbyB1 VAL 481 HA -0.37 0.33 0.85 -0.75 4.13 4.18 1nbyB1 VAL 481 HB -1.70 -0.01 -0.18 -0.04 2.12 0.18 1nbyB1 VAL 481 HG13 -1.40 -0.03 -0.13 -0.04 0.97 -0.63 1nbyB1 VAL 481 HG23 -0.52 0.02 -0.22 -0.04 0.95 0.18 1nbyB1 THR 482 H -0.22 0.59 0.27 -0.55 8.28 8.37 1nbyB1 THR 482 HA -0.16 0.29 1.18 -0.75 4.39 4.95 1nbyB1 THR 482 HB -0.08 -0.02 0.14 -0.04 4.32 4.31 1nbyB1 THR 482 HG23 -0.04 -0.02 -0.18 -0.04 1.22 0.93 1nbyB1 VAL 483 H -0.10 0.64 0.36 -0.55 8.24 8.59 1nbyB1 VAL 483 HA -0.06 0.14 0.81 -0.75 4.13 4.27 1nbyB1 VAL 483 HB -0.00 -0.07 0.11 -0.04 2.12 2.12 1nbyB1 VAL 483 HG13 -0.13 0.00 -0.31 -0.04 0.97 0.50 1nbyB1 VAL 483 HG23 -0.01 0.05 -0.15 -0.04 0.95 0.81 1nbyB1 THR 484 H 0.00 0.12 0.18 -0.55 8.28 8.04 1nbyB1 THR 484 HA 0.01 0.17 0.71 -0.75 4.39 4.52 1nbyB1 THR 484 HB 0.02 0.04 0.20 -0.04 4.32 4.54 1nbyB1 THR 484 HG23 0.00 0.02 0.07 -0.04 1.22 1.27 1nbyB1 SER 485 H 0.03 1.00 0.33 -0.55 8.46 9.29 1nbyB1 SER 485 HA 0.11 0.10 0.34 -0.75 4.49 4.29 1nbyB1 SER 485 HB2 0.03 -0.04 0.07 -0.04 3.95 3.97 1nbyB1 SER 485 HB3 0.05 0.05 0.00 -0.04 3.93 3.99 1nbyB1 SER 486 H 0.03 0.01 -0.35 -0.55 8.46 7.60 1nbyB1 SER 486 HA 0.01 0.17 0.51 -0.75 4.49 4.43 1nbyB1 SER 486 HB2 0.01 0.03 0.07 -0.04 3.95 4.01 1nbyB1 SER 486 HB3 0.01 0.01 0.05 -0.04 3.93 3.95 1nbyB1 THR 487 H 0.06 0.43 -0.40 -0.55 8.28 7.83 1nbyB1 THR 487 HA 0.05 0.10 0.58 -0.75 4.39 4.36 1nbyB1 THR 487 HB 0.09 0.16 0.08 -0.04 4.32 4.62 1nbyB1 THR 487 HG23 0.08 0.00 -0.12 -0.04 1.22 1.14 1nbyB1 TRP 488 H 0.22 0.32 -0.04 -0.55 7.97 7.92 1nbyB1 TRP 488 HA -0.00 0.14 0.80 -0.75 4.62 4.80 1nbyB1 TRP 488 HB2 -0.02 -0.02 -0.16 -0.04 3.23 2.98 1nbyB1 TRP 488 HB3 -0.02 -0.02 -0.05 -0.04 3.23 3.10 1nbyB1 TRP 488 HD1 0.01 0.16 0.00 -0.04 7.22 7.35 1nbyB1 TRP 488 HE1 0.04 0.03 0.07 -0.04 10.20 10.30 1nbyB1 TRP 488 HE3 -0.01 -0.01 -0.34 -0.04 7.59 7.19 1nbyB1 TRP 488 HZ2 0.03 0.02 0.00 -0.04 7.44 7.46 1nbyB1 TRP 488 HZ3 0.01 0.00 -0.13 -0.04 7.13 6.97 1nbyB1 TRP 488 HH2 0.02 -0.04 -0.02 -0.04 7.19 7.10 1nbyB1 PRO 489 HA -1.74 0.11 0.27 -0.51 4.44 2.58 1nbyB1 PRO 489 HB2 -0.74 0.02 0.03 -0.04 2.28 1.55 1nbyB1 PRO 489 HB3 -2.04 0.01 0.06 -0.04 2.02 0.01 1nbyB1 PRO 489 HG2 -0.39 0.03 -0.08 -0.04 2.03 1.54 1nbyB1 PRO 489 HG3 -0.50 0.03 0.04 -0.04 2.03 1.56 1nbyB1 PRO 489 HD2 -0.24 0.14 0.21 -0.04 3.68 3.76 1nbyB1 PRO 489 HD3 -0.51 0.09 0.25 -0.04 3.65 3.44 1nbyB1 SER 490 H -0.17 0.15 -0.29 -0.55 8.46 7.60 1nbyB1 SER 490 HA -0.13 -0.00 0.29 -0.75 4.49 3.90 1nbyB1 SER 490 HB2 -0.04 -0.06 0.02 -0.04 3.95 3.83 1nbyB1 SER 490 HB3 -0.07 -0.03 0.01 -0.04 3.93 3.79 1nbyB1 GLN 491 H -0.02 0.47 -0.09 -0.55 8.47 8.29 1nbyB1 GLN 491 HA 0.02 0.09 0.92 -0.75 4.36 4.62 1nbyB1 GLN 491 HB2 0.04 -0.06 0.03 -0.04 2.15 2.12 1nbyB1 GLN 491 HB3 0.08 0.15 0.11 -0.04 2.02 2.33 1nbyB1 GLN 491 HG2 0.10 0.24 -0.25 -0.04 2.40 2.45 1nbyB1 GLN 491 HG3 0.05 -0.08 0.06 -0.04 2.39 2.39 1nbyB1 GLN 491 HE21 0.05 -0.03 -0.03 -0.04 6.97 6.92 1nbyB1 GLN 491 HE22 0.07 0.02 -0.02 -0.04 7.69 7.72 1nbyB1 SER 492 H 0.06 0.07 0.10 -0.55 8.46 8.15 1nbyB1 SER 492 HA 0.19 0.13 0.43 -0.75 4.49 4.49 1nbyB1 SER 492 HB2 0.13 -0.02 -0.00 -0.04 3.95 4.02 1nbyB1 SER 492 HB3 0.07 0.05 0.07 -0.04 3.93 4.08 1nbyB1 ILE 493 H 0.37 0.27 0.19 -0.55 8.25 8.54 1nbyB1 ILE 493 HA 0.21 0.11 0.80 -0.75 4.18 4.55 1nbyB1 ILE 493 HB 0.11 0.00 0.10 -0.04 1.89 2.06 1nbyB1 ILE 493 HG12 -0.01 -0.03 -0.15 -0.04 1.49 1.27 1nbyB1 ILE 493 HG13 0.11 -0.00 -0.12 -0.04 1.21 1.17 1nbyB1 ILE 493 HG23 0.11 -0.02 -0.19 -0.04 0.93 0.79 1nbyB1 ILE 493 HD13 0.53 -0.02 -0.66 -0.04 0.88 0.69 1nbyB1 THR 494 H 0.25 0.13 0.15 -0.55 8.28 8.26 1nbyB1 THR 494 HA 0.16 0.30 1.10 -0.75 4.39 5.19 1nbyB1 THR 494 HB 0.08 -0.10 -0.02 -0.04 4.32 4.24 1nbyB1 THR 494 HG23 0.01 0.02 -0.42 -0.04 1.22 0.78 1nbyB1 CYS 495 H -0.06 0.79 0.30 -0.55 8.50 8.98 1nbyB1 CYS 495 HA -0.86 0.21 0.85 -0.75 4.58 4.02 1nbyB1 CYS 495 HB2 -0.82 0.01 -0.00 -0.04 2.97 2.12 1nbyB1 CYS 495 HB3 -0.28 0.01 0.13 -0.04 2.97 2.78 1nbyB1 ASN 496 H -0.38 0.68 0.33 -0.55 8.53 8.60 1nbyB1 ASN 496 HA -0.14 0.31 1.09 -0.75 4.76 5.27 1nbyB1 ASN 496 HB2 -0.12 -0.06 0.02 -0.04 2.88 2.67 1nbyB1 ASN 496 HB3 -0.08 0.07 -0.06 -0.04 2.79 2.67 1nbyB1 ASN 496 HD21 -0.02 -0.07 -0.23 -0.04 7.03 6.67 1nbyB1 ASN 496 HD22 -0.05 0.11 -0.21 -0.04 7.74 7.55 1nbyB1 VAL 497 H -0.13 0.74 0.28 -0.55 8.24 8.58 1nbyB1 VAL 497 HA -0.16 0.36 1.20 -0.75 4.13 4.78 1nbyB1 VAL 497 HB -0.15 -0.03 0.04 -0.04 2.12 1.95 1nbyB1 VAL 497 HG13 -0.19 -0.00 -0.28 -0.04 0.97 0.46 1nbyB1 VAL 497 HG23 -0.21 -0.02 -0.31 -0.04 0.95 0.37 1nbyB1 ALA 498 H -0.10 0.60 0.35 -0.55 8.40 8.69 1nbyB1 ALA 498 HA -0.05 0.27 1.07 -0.75 4.34 4.87 1nbyB1 ALA 498 HB3 -0.06 -0.02 0.05 -0.04 1.41 1.35 1nbyB1 HIS 499 H 0.01 0.68 0.14 -0.55 8.41 8.70 1nbyB1 HIS 499 HA -0.14 0.27 0.88 -0.75 4.63 4.89 1nbyB1 HIS 499 HB2 -0.15 0.03 -0.09 -0.04 3.26 3.01 1nbyB1 HIS 499 HB3 -0.07 -0.09 0.16 -0.04 3.20 3.16 1nbyB1 HIS 499 HD2 -0.19 0.13 -0.05 -0.04 6.97 6.81 1nbyB1 HIS 499 HE1 0.10 0.22 -0.21 -0.04 7.75 7.81 1nbyB1 PRO 500 HA -0.10 0.04 0.43 -0.51 4.44 4.30 1nbyB1 PRO 500 HB2 -0.15 0.06 0.07 -0.04 2.28 2.22 1nbyB1 PRO 500 HB3 -0.09 0.03 0.05 -0.04 2.02 1.97 1nbyB1 PRO 500 HG2 -0.09 0.06 -0.02 -0.04 2.03 1.94 1nbyB1 PRO 500 HG3 -0.08 0.00 -0.02 -0.04 2.03 1.90 1nbyB1 PRO 500 HD2 -0.17 0.36 0.14 -0.04 3.68 3.97 1nbyB1 PRO 500 HD3 -0.09 0.15 -0.18 -0.04 3.65 3.49 1nbyB1 ALA 501 H -0.47 0.23 -0.17 -0.55 8.40 7.45 1nbyB1 ALA 501 HA -0.14 0.04 0.31 -0.75 4.34 3.79 1nbyB1 ALA 501 HB3 -0.30 0.03 0.04 -0.04 1.41 1.14 1nbyB1 SER 502 H -0.25 0.22 -0.39 -0.55 8.46 7.50 1nbyB1 SER 502 HA 0.03 0.21 0.84 -0.75 4.49 4.81 1nbyB1 SER 502 HB2 0.12 -0.01 0.07 -0.04 3.95 4.08 1nbyB1 SER 502 HB3 0.25 0.00 -0.16 -0.04 3.93 3.98 1nbyB1 SER 503 H -0.07 0.47 -0.22 -0.55 8.46 8.10 1nbyB1 SER 503 HA -0.03 -0.02 0.32 -0.75 4.49 4.00 1nbyB1 SER 503 HB2 -0.01 0.13 -0.10 -0.04 3.95 3.94 1nbyB1 SER 503 HB3 -0.01 -0.08 0.21 -0.04 3.93 4.00 1nbyB1 THR 504 H 0.01 0.27 -0.15 -0.55 8.28 7.87 1nbyB1 THR 504 HA -0.00 0.25 1.00 -0.75 4.39 4.89 1nbyB1 THR 504 HB 0.00 -0.02 0.00 -0.04 4.32 4.26 1nbyB1 THR 504 HG23 0.03 0.07 -0.15 -0.04 1.22 1.14 1nbyB1 LYS 505 H -0.02 0.31 0.10 -0.55 8.42 8.26 1nbyB1 LYS 505 HA -0.05 0.29 0.74 -0.75 4.32 4.56 1nbyB1 LYS 505 HB2 -0.03 0.03 -0.21 -0.04 1.87 1.62 1nbyB1 LYS 505 HB3 -0.03 -0.02 0.02 -0.04 1.79 1.72 1nbyB1 LYS 505 HG2 -0.05 -0.02 -0.27 -0.04 1.46 1.08 1nbyB1 LYS 505 HG3 -0.06 0.00 -0.22 -0.04 1.46 1.14 1nbyB1 LYS 505 HD2 -0.04 0.00 -0.11 -0.04 1.69 1.51 1nbyB1 LYS 505 HD3 -0.03 -0.00 -0.12 -0.04 1.68 1.49 1nbyB1 LYS 505 HE2 -0.03 0.01 -0.12 -0.04 2.99 2.80 1nbyB1 LYS 505 HE3 -0.04 -0.03 -0.17 -0.04 2.99 2.71 1nbyB1 VAL 506 H -0.07 0.60 0.29 -0.55 8.24 8.51 1nbyB1 VAL 506 HA -0.04 0.20 1.06 -0.75 4.13 4.59 1nbyB1 VAL 506 HB -0.05 0.06 0.07 -0.04 2.12 2.16 1nbyB1 VAL 506 HG13 -0.04 0.00 -0.14 -0.04 0.97 0.75 1nbyB1 VAL 506 HG23 -0.10 0.01 -0.07 -0.04 0.95 0.76 1nbyB1 ASP 507 H -0.03 0.22 0.22 -0.55 8.40 8.25 1nbyB1 ASP 507 HA -0.07 0.32 1.07 -0.75 4.63 5.20 1nbyB1 ASP 507 HB2 -0.01 -0.00 0.07 -0.04 2.71 2.72 1nbyB1 ASP 507 HB3 -0.01 -0.04 -0.07 -0.04 2.70 2.54 1nbyB1 LYS 508 H -0.07 0.61 0.22 -0.55 8.42 8.63 1nbyB1 LYS 508 HA 0.01 0.17 0.89 -0.75 4.32 4.63 1nbyB1 LYS 508 HB2 -0.04 0.08 -0.19 -0.04 1.87 1.68 1nbyB1 LYS 508 HB3 -0.06 -0.08 0.03 -0.04 1.79 1.64 1nbyB1 LYS 508 HG2 0.04 -0.03 -0.24 -0.04 1.46 1.18 1nbyB1 LYS 508 HG3 0.05 -0.02 -0.30 -0.04 1.46 1.15 1nbyB1 LYS 508 HD2 0.08 -0.01 0.06 -0.04 1.69 1.78 1nbyB1 LYS 508 HD3 0.05 -0.03 0.13 -0.04 1.68 1.78 1nbyB1 LYS 508 HE2 0.01 0.05 0.11 -0.04 2.99 3.12 1nbyB1 LYS 508 HE3 0.04 0.21 0.10 -0.04 2.99 3.29 1nbyB1 LYS 509 H 0.05 0.18 0.10 -0.55 8.42 8.20 1nbyB1 LYS 509 HA 0.12 0.06 0.72 -0.75 4.32 4.47 1nbyB1 LYS 509 HB2 0.08 -0.04 0.06 -0.04 1.87 1.92 1nbyB1 LYS 509 HB3 0.09 0.00 0.12 -0.04 1.79 1.96 1nbyB1 LYS 509 HG2 0.16 0.15 -0.15 -0.04 1.46 1.58 1nbyB1 LYS 509 HG3 0.15 -0.04 -0.01 -0.04 1.46 1.51 1nbyB1 LYS 509 HD2 0.07 -0.04 -0.03 -0.04 1.69 1.66 1nbyB1 LYS 509 HD3 0.08 0.00 -0.03 -0.04 1.68 1.69 1nbyB1 LYS 509 HE2 0.10 -0.08 -0.02 -0.04 2.99 2.95 1nbyB1 LYS 509 HE3 0.05 -0.01 -0.02 -0.04 2.99 2.97 1nbyB1 ILE 510 H 0.22 0.64 0.33 -0.55 8.25 8.88 1nbyB1 ILE 510 HA 0.15 0.15 0.45 -0.75 4.18 4.18 1nbyB1 ILE 510 HB 0.13 -0.00 0.15 -0.04 1.89 2.12 1nbyB1 ILE 510 HG12 0.16 -0.03 -0.02 -0.04 1.49 1.56 1nbyB1 ILE 510 HG13 0.20 0.01 -0.02 -0.04 1.21 1.36 1nbyB1 ILE 510 HG23 -0.09 -0.01 -0.01 -0.04 0.93 0.78 1nbyB1 ILE 510 HD13 0.36 -0.01 -0.13 -0.04 0.88 1.06