============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TYR 33 0.840 64.840 69.240 12.937 -99.200 -91.000 TRP 34 1.040 58.394 73.916 14.687 -99.200 -91.000 TRP6 34 1.020 57.216 73.305 16.643 -99.200 -91.000 TRP 36 1.040 52.040 73.018 8.030 -99.200 -91.000 TRP6 36 1.020 50.032 73.705 9.083 -99.200 -91.000 PHE 40 1.000 44.441 63.365 1.118 -99.200 -91.000 TYR 47 0.840 55.425 64.312 7.710 -99.200 -91.000 TYR 50 0.840 61.386 67.295 7.661 -99.200 -91.000 TYR 53 0.840 70.002 72.412 11.904 -99.200 -91.000 TYR 58 0.840 64.491 67.378 3.782 -99.200 -91.000 TYR 59 0.840 58.106 72.605 0.817 -99.200 -91.000 HIS 60 0.900 54.336 62.907 -0.387 -99.200 -91.000 TYR 78 0.840 54.454 75.056 11.960 -99.200 -91.000 TYR 79 0.840 52.552 82.290 9.127 -99.200 -91.000 TYR 93 0.840 44.786 70.745 4.563 -99.200 -91.000 TYR 94 0.840 44.786 66.070 11.723 -99.200 -91.000 TRP 98 1.040 61.134 65.508 12.086 -99.200 -91.000 TRP6 98 1.020 62.536 64.145 13.423 -99.200 -91.000 TYR 102 0.840 54.146 67.440 23.252 -99.200 -91.000 TRP 103 1.040 50.334 64.624 16.118 -99.200 -91.000 TRP6 103 1.020 49.845 64.100 13.862 -99.200 -91.000 TYR 122 0.840 12.480 68.383 0.616 -99.200 -91.000 TYR 145 0.840 23.727 70.544 4.175 -99.200 -91.000 PHE 146 1.000 29.675 74.771 -0.496 -99.200 -91.000 TRP 154 1.040 15.276 63.625 15.182 -99.200 -91.000 TRP6 154 1.020 13.622 63.588 13.489 -99.200 -91.000 HIS 164 0.900 20.739 54.827 14.599 -99.200 -91.000 PHE 166 1.000 21.808 57.132 8.828 -99.200 -91.000 TYR 175 0.840 29.079 69.097 1.529 -99.200 -91.000 TRP 188 1.040 4.352 60.767 14.424 -99.200 -91.000 TRP6 188 1.020 3.506 59.757 12.459 -99.200 -91.000 HIS 199 0.900 23.718 76.001 5.764 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ndmB1 GLU 301 HA -0.18 -0.11 0.22 -0.75 4.29 3.46 1ndmB1 GLU 301 HB2 0.03 -0.03 0.05 -0.04 2.09 2.10 1ndmB1 GLU 301 HB3 -0.03 -0.03 0.00 -0.04 1.99 1.89 1ndmB1 GLU 301 HG2 -0.08 0.04 -0.24 -0.04 2.34 2.02 1ndmB1 GLU 301 HG3 -0.25 -0.07 0.06 -0.04 2.34 2.04 1ndmB1 VAL 302 H -0.93 0.06 0.12 -0.55 8.24 6.94 1ndmB1 VAL 302 HA -0.12 0.29 1.11 -0.75 4.13 4.66 1ndmB1 VAL 302 HB -0.06 0.04 -0.23 -0.04 2.12 1.83 1ndmB1 VAL 302 HG13 -0.46 -0.04 -0.04 -0.04 0.97 0.39 1ndmB1 VAL 302 HG23 0.13 0.03 -0.16 -0.04 0.95 0.91 1ndmB1 GLN 303 H -0.04 0.76 0.40 -0.55 8.47 9.05 1ndmB1 GLN 303 HA 0.04 0.16 0.88 -0.75 4.36 4.68 1ndmB1 GLN 303 HB2 -0.01 -0.06 0.08 -0.04 2.15 2.12 1ndmB1 GLN 303 HB3 0.02 0.02 0.01 -0.04 2.02 2.03 1ndmB1 GLN 303 HG2 0.03 0.05 -0.03 -0.04 2.40 2.40 1ndmB1 GLN 303 HG3 -0.02 0.01 -0.39 -0.04 2.39 1.95 1ndmB1 GLN 303 HE21 0.01 -0.03 -0.04 -0.04 6.97 6.87 1ndmB1 GLN 303 HE22 0.02 0.02 -0.06 -0.04 7.69 7.63 1ndmB1 LEU 304 H 0.08 0.28 0.15 -0.55 8.37 8.33 1ndmB1 LEU 304 HA -0.03 0.46 1.02 -0.75 4.35 5.04 1ndmB1 LEU 304 HB2 0.10 -0.00 -0.31 -0.04 1.64 1.39 1ndmB1 LEU 304 HB3 -0.02 -0.05 -0.13 -0.04 1.64 1.40 1ndmB1 LEU 304 HG 0.06 0.07 -0.26 -0.04 1.64 1.47 1ndmB1 LEU 304 HD13 0.23 -0.06 -0.54 -0.04 0.93 0.51 1ndmB1 LEU 304 HD23 0.26 -0.00 -0.33 -0.04 0.89 0.77 1ndmB1 GLN 305 H -0.06 0.35 0.24 -0.55 8.47 8.45 1ndmB1 GLN 305 HA 0.05 -0.09 0.83 -0.75 4.36 4.39 1ndmB1 GLN 305 HB2 0.02 0.09 -0.12 -0.04 2.15 2.10 1ndmB1 GLN 305 HB3 -0.00 -0.01 0.05 -0.04 2.02 2.01 1ndmB1 GLN 305 HG2 0.02 0.05 -0.18 -0.04 2.40 2.24 1ndmB1 GLN 305 HG3 0.04 -0.03 0.12 -0.04 2.39 2.48 1ndmB1 GLN 305 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 1ndmB1 GLN 305 HE22 0.01 -0.01 -0.05 -0.04 7.69 7.60 1ndmB1 GLU 306 H 0.07 0.02 0.23 -0.55 8.60 8.37 1ndmB1 GLU 306 HA 0.10 0.40 0.94 -0.75 4.29 4.98 1ndmB1 GLU 306 HB2 0.13 -0.00 0.06 -0.04 2.09 2.24 1ndmB1 GLU 306 HB3 0.26 0.06 0.04 -0.04 1.99 2.31 1ndmB1 GLU 306 HG2 0.37 0.15 -0.07 -0.04 2.34 2.75 1ndmB1 GLU 306 HG3 0.08 -0.02 -0.02 -0.04 2.34 2.35 1ndmB1 SER 307 H 0.10 0.40 0.43 -0.55 8.46 8.84 1ndmB1 SER 307 HA 0.03 0.11 0.58 -0.75 4.49 4.45 1ndmB1 SER 307 HB2 0.02 -0.02 0.08 -0.04 3.95 3.98 1ndmB1 SER 307 HB3 0.02 0.10 -0.12 -0.04 3.93 3.88 1ndmB1 GLY 308 H -0.00 0.27 0.19 -0.55 8.43 8.34 1ndmB1 GLY 308 HA2 -0.02 -0.00 0.37 -0.51 4.01 3.85 1ndmB1 GLY 308 HA3 -0.04 0.23 0.68 -0.51 4.01 4.37 1ndmB1 PRO 309 HA -0.03 -0.05 0.49 -0.51 4.44 4.33 1ndmB1 PRO 309 HB2 -0.05 0.06 0.08 -0.04 2.28 2.33 1ndmB1 PRO 309 HB3 -0.03 0.06 0.20 -0.04 2.02 2.21 1ndmB1 PRO 309 HG2 -0.04 0.05 0.15 -0.04 2.03 2.15 1ndmB1 PRO 309 HG3 -0.03 0.00 0.15 -0.04 2.03 2.11 1ndmB1 PRO 309 HD2 -0.07 0.25 0.28 -0.04 3.68 4.11 1ndmB1 PRO 309 HD3 -0.04 0.05 0.25 -0.04 3.65 3.87 1ndmB1 SER 310 H -0.03 0.07 0.27 -0.55 8.46 8.22 1ndmB1 SER 310 HA -0.02 0.37 0.85 -0.75 4.49 4.94 1ndmB1 SER 310 HB2 -0.03 -0.02 0.16 -0.04 3.95 4.02 1ndmB1 SER 310 HB3 -0.03 0.02 0.18 -0.04 3.93 4.06 1ndmB1 LEU 311 H -0.02 0.06 0.00 -0.55 8.37 7.87 1ndmB1 LEU 311 HA 0.03 0.24 1.04 -0.75 4.35 4.92 1ndmB1 LEU 311 HB2 -0.01 -0.00 -0.03 -0.04 1.64 1.55 1ndmB1 LEU 311 HB3 0.01 -0.06 0.11 -0.04 1.64 1.65 1ndmB1 LEU 311 HG 0.09 -0.02 -0.36 -0.04 1.64 1.30 1ndmB1 LEU 311 HD13 0.22 0.05 -0.00 -0.04 0.93 1.15 1ndmB1 LEU 311 HD23 0.14 0.01 -0.06 -0.04 0.89 0.93 1ndmB1 VAL 312 H 0.05 0.74 0.33 -0.55 8.24 8.81 1ndmB1 VAL 312 HA 0.01 0.11 0.82 -0.75 4.13 4.31 1ndmB1 VAL 312 HB -0.00 -0.01 -0.14 -0.04 2.12 1.94 1ndmB1 VAL 312 HG13 -0.02 0.01 -0.35 -0.04 0.97 0.58 1ndmB1 VAL 312 HG23 -0.05 -0.01 -0.26 -0.04 0.95 0.58 1ndmB1 LYS 313 H 0.01 0.11 0.09 -0.55 8.42 8.08 1ndmB1 LYS 313 HA 0.04 0.28 0.70 -0.75 4.32 4.58 1ndmB1 LYS 313 HB2 0.01 -0.07 0.07 -0.04 1.87 1.84 1ndmB1 LYS 313 HB3 0.01 0.06 0.05 -0.04 1.79 1.87 1ndmB1 LYS 313 HG2 0.04 0.19 0.04 -0.04 1.46 1.69 1ndmB1 LYS 313 HG3 0.03 -0.08 -0.01 -0.04 1.46 1.37 1ndmB1 LYS 313 HD2 0.01 -0.04 0.02 -0.04 1.69 1.64 1ndmB1 LYS 313 HD3 0.01 0.02 0.03 -0.04 1.68 1.69 1ndmB1 LYS 313 HE2 0.02 -0.02 -0.00 -0.04 2.99 2.94 1ndmB1 LYS 313 HE3 0.04 0.07 -0.03 -0.04 2.99 3.04 1ndmB1 PRO 314 HA 0.01 0.20 0.30 -0.51 4.44 4.44 1ndmB1 PRO 314 HB2 -0.01 0.02 0.02 -0.04 2.28 2.27 1ndmB1 PRO 314 HB3 -0.00 0.01 0.09 -0.04 2.02 2.08 1ndmB1 PRO 314 HG2 -0.01 -0.01 -0.01 -0.04 2.03 1.96 1ndmB1 PRO 314 HG3 0.01 0.01 -0.13 -0.04 2.03 1.87 1ndmB1 PRO 314 HD2 -0.00 0.12 0.03 -0.04 3.68 3.79 1ndmB1 PRO 314 HD3 0.02 0.19 -0.30 -0.04 3.65 3.52 1ndmB1 SER 315 H -0.00 0.71 0.22 -0.55 8.46 8.85 1ndmB1 SER 315 HA -0.01 -0.05 0.37 -0.75 4.49 4.05 1ndmB1 SER 315 HB2 -0.01 -0.06 0.12 -0.04 3.95 3.95 1ndmB1 SER 315 HB3 -0.01 -0.07 -0.18 -0.04 3.93 3.64 1ndmB1 GLN 316 H -0.01 0.47 -0.70 -0.55 8.47 7.69 1ndmB1 GLN 316 HA -0.02 0.05 0.54 -0.75 4.36 4.18 1ndmB1 GLN 316 HB2 -0.01 0.07 -0.01 -0.04 2.15 2.16 1ndmB1 GLN 316 HB3 -0.02 -0.05 0.13 -0.04 2.02 2.03 1ndmB1 GLN 316 HG2 -0.00 0.06 -0.10 -0.04 2.40 2.31 1ndmB1 GLN 316 HG3 -0.01 -0.05 0.03 -0.04 2.39 2.32 1ndmB1 GLN 316 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.88 1ndmB1 GLN 316 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.63 1ndmB1 THR 317 H -0.03 0.11 0.17 -0.55 8.28 7.98 1ndmB1 THR 317 HA -0.05 0.26 0.97 -0.75 4.39 4.81 1ndmB1 THR 317 HB -0.06 0.05 -0.11 -0.04 4.32 4.15 1ndmB1 THR 317 HG23 -0.04 -0.03 -0.01 -0.04 1.22 1.10 1ndmB1 LEU 318 H -0.08 0.70 0.29 -0.55 8.37 8.73 1ndmB1 LEU 318 HA -0.11 0.10 0.70 -0.75 4.35 4.29 1ndmB1 LEU 318 HB2 -0.10 0.00 -0.06 -0.04 1.64 1.44 1ndmB1 LEU 318 HB3 -0.14 -0.01 0.12 -0.04 1.64 1.57 1ndmB1 LEU 318 HG -0.26 0.07 -0.15 -0.04 1.64 1.26 1ndmB1 LEU 318 HD13 -0.31 -0.00 -0.17 -0.04 0.93 0.41 1ndmB1 LEU 318 HD23 -0.46 -0.01 -0.52 -0.04 0.89 -0.14 1ndmB1 SER 319 H -0.14 0.25 0.20 -0.55 8.46 8.23 1ndmB1 SER 319 HA -0.18 0.36 1.10 -0.75 4.49 5.01 1ndmB1 SER 319 HB2 -0.09 -0.03 0.10 -0.04 3.95 3.88 1ndmB1 SER 319 HB3 -0.10 0.01 0.04 -0.04 3.93 3.83 1ndmB1 LEU 320 H -0.22 0.58 0.39 -0.55 8.37 8.57 1ndmB1 LEU 320 HA -0.08 0.26 0.89 -0.75 4.35 4.67 1ndmB1 LEU 320 HB2 -0.64 -0.07 -0.03 -0.04 1.64 0.86 1ndmB1 LEU 320 HB3 -0.08 -0.04 -0.03 -0.04 1.64 1.45 1ndmB1 LEU 320 HG -0.38 -0.03 -0.50 -0.04 1.64 0.68 1ndmB1 LEU 320 HD13 -0.39 -0.01 -0.17 -0.04 0.93 0.31 1ndmB1 LEU 320 HD23 -0.10 0.04 -0.15 -0.04 0.89 0.64 1ndmB1 THR 321 H 0.09 0.73 0.44 -0.55 8.28 8.99 1ndmB1 THR 321 HA 0.21 0.20 1.07 -0.75 4.39 5.12 1ndmB1 THR 321 HB 0.08 0.01 0.12 -0.04 4.32 4.50 1ndmB1 THR 321 HG23 0.02 -0.01 -0.17 -0.04 1.22 1.02 1ndmB1 CYS 322 H -0.20 0.62 0.29 -0.55 8.50 8.65 1ndmB1 CYS 322 HA -0.14 0.33 0.96 -0.75 4.58 4.98 1ndmB1 CYS 322 HB2 -0.83 -0.02 -0.09 -0.04 2.97 2.00 1ndmB1 CYS 322 HB3 -1.36 -0.02 0.15 -0.04 2.97 1.69 1ndmB1 SER 323 H -0.11 0.61 0.29 -0.55 8.46 8.71 1ndmB1 SER 323 HA -0.16 0.13 0.89 -0.75 4.49 4.60 1ndmB1 SER 323 HB2 -0.05 -0.03 0.13 -0.04 3.95 3.95 1ndmB1 SER 323 HB3 -0.06 0.07 0.04 -0.04 3.93 3.94 1ndmB1 VAL 324 H -0.17 0.56 0.39 -0.55 8.24 8.46 1ndmB1 VAL 324 HA -0.11 0.38 1.24 -0.75 4.13 4.89 1ndmB1 VAL 324 HB -0.34 -0.03 0.04 -0.04 2.12 1.75 1ndmB1 VAL 324 HG13 -0.14 -0.01 -0.18 -0.04 0.97 0.60 1ndmB1 VAL 324 HG23 -0.56 -0.02 -0.26 -0.04 0.95 0.07 1ndmB1 THR 325 H -0.04 0.66 0.41 -0.55 8.28 8.77 1ndmB1 THR 325 HA -0.03 0.13 0.87 -0.75 4.39 4.60 1ndmB1 THR 325 HB -0.02 -0.01 0.07 -0.04 4.32 4.33 1ndmB1 THR 325 HG23 -0.03 0.01 -0.17 -0.04 1.22 0.99 1ndmB1 GLY 326 H -0.01 0.13 0.13 -0.55 8.43 8.14 1ndmB1 GLY 326 HA2 -0.01 0.03 0.39 -0.51 4.01 3.91 1ndmB1 GLY 326 HA3 -0.04 0.35 0.90 -0.51 4.01 4.72 1ndmB1 ASP 327 H 0.03 0.13 -0.29 -0.55 8.40 7.73 1ndmB1 ASP 327 HA 0.07 0.03 0.42 -0.75 4.63 4.40 1ndmB1 ASP 327 HB2 0.07 0.23 -0.31 -0.04 2.71 2.66 1ndmB1 ASP 327 HB3 0.25 -0.06 -0.24 -0.04 2.70 2.61 1ndmB1 SER 328 H 0.09 0.15 0.06 -0.55 8.46 8.21 1ndmB1 SER 328 HA 0.05 0.05 0.37 -0.75 4.49 4.21 1ndmB1 SER 328 HB2 0.05 0.07 0.09 -0.04 3.95 4.12 1ndmB1 SER 328 HB3 0.09 0.04 0.08 -0.04 3.93 4.10 1ndmB1 ILE 329 H -0.00 0.13 0.14 -0.55 8.25 7.96 1ndmB1 ILE 329 HA -0.02 0.15 0.29 -0.75 4.18 3.85 1ndmB1 ILE 329 HB -0.14 -0.05 0.11 -0.04 1.89 1.77 1ndmB1 ILE 329 HG12 -0.29 -0.09 -0.26 -0.04 1.49 0.80 1ndmB1 ILE 329 HG13 -0.67 0.04 -0.12 -0.04 1.21 0.42 1ndmB1 ILE 329 HG23 -0.03 -0.02 -0.16 -0.04 0.93 0.68 1ndmB1 ILE 329 HD13 -0.98 0.04 -0.16 -0.04 0.88 -0.26 1ndmB1 THR 330 H 0.08 0.07 -0.09 -0.55 8.28 7.80 1ndmB1 THR 330 HA 0.15 0.16 0.39 -0.75 4.39 4.33 1ndmB1 THR 330 HB 0.08 0.06 0.10 -0.04 4.32 4.53 1ndmB1 THR 330 HG23 0.05 -0.00 0.01 -0.04 1.22 1.24 1ndmB1 SER 331 H 0.19 0.08 -0.92 -0.55 8.46 7.26 1ndmB1 SER 331 HA 0.10 0.12 0.57 -0.75 4.49 4.54 1ndmB1 SER 331 HB2 0.08 -0.08 -0.01 -0.04 3.95 3.90 1ndmB1 SER 331 HB3 0.14 0.13 0.03 -0.04 3.93 4.19 1ndmB1 ASP 332 H 0.26 0.34 -0.51 -0.55 8.40 7.94 1ndmB1 ASP 332 HA 0.06 -0.03 0.30 -0.75 4.63 4.21 1ndmB1 ASP 332 HB2 0.11 0.13 -0.79 -0.04 2.71 2.12 1ndmB1 ASP 332 HB3 -0.67 0.01 -0.16 -0.04 2.70 1.84 1ndmB1 TYR 333 H -0.30 0.11 0.19 -0.55 8.29 7.73 1ndmB1 TYR 333 HA -0.19 0.33 0.99 -0.75 4.56 4.94 1ndmB1 TYR 333 HB2 -0.32 -0.12 0.18 -0.04 3.06 2.76 1ndmB1 TYR 333 HB3 -0.33 0.08 0.04 -0.04 2.98 2.73 1ndmB1 TYR 333 HD2 -0.89 -0.04 -0.23 -0.04 7.15 5.95 1ndmB1 TYR 333 HE2 -0.30 0.05 -0.02 -0.04 6.85 6.54 1ndmB1 TRP 334 H 0.09 0.57 0.36 -0.55 7.97 8.45 1ndmB1 TRP 334 HA -0.09 0.07 1.10 -0.75 4.62 4.95 1ndmB1 TRP 334 HB2 -0.84 -0.00 0.01 -0.04 3.23 2.36 1ndmB1 TRP 334 HB3 -1.25 0.04 -0.02 -0.04 3.23 1.95 1ndmB1 TRP 334 HD1 -0.18 0.09 -0.19 -0.04 7.22 6.90 1ndmB1 TRP 334 HE1 -0.02 0.42 -0.07 -0.04 10.20 10.48 1ndmB1 TRP 334 HE3 -0.04 0.03 -0.19 -0.04 7.59 7.34 1ndmB1 TRP 334 HZ2 0.01 0.16 -0.36 -0.04 7.44 7.20 1ndmB1 TRP 334 HZ3 0.02 -0.03 -0.18 -0.04 7.13 6.90 1ndmB1 TRP 334 HH2 -0.00 0.02 -0.21 -0.04 7.19 6.96 1ndmB1 SER 335 H 0.08 0.68 0.36 -0.55 8.46 9.03 1ndmB1 SER 335 HA 0.23 0.30 1.26 -0.75 4.49 5.53 1ndmB1 SER 335 HB2 -0.21 -0.01 -0.13 -0.04 3.95 3.56 1ndmB1 SER 335 HB3 -0.11 0.01 0.05 -0.04 3.93 3.84 1ndmB1 TRP 336 H 0.14 0.46 0.32 -0.55 7.97 8.35 1ndmB1 TRP 336 HA 0.09 0.28 0.98 -0.75 4.62 5.22 1ndmB1 TRP 336 HB2 0.17 -0.04 0.08 -0.04 3.23 3.40 1ndmB1 TRP 336 HB3 0.15 0.01 -0.06 -0.04 3.23 3.30 1ndmB1 TRP 336 HD1 0.32 -0.02 -0.23 -0.04 7.22 7.25 1ndmB1 TRP 336 HE1 0.35 0.10 -0.41 -0.04 10.20 10.19 1ndmB1 TRP 336 HE3 0.15 0.12 -0.25 -0.04 7.59 7.56 1ndmB1 TRP 336 HZ2 -0.29 0.04 -0.31 -0.04 7.44 6.84 1ndmB1 TRP 336 HZ3 0.04 -0.02 -0.32 -0.04 7.13 6.79 1ndmB1 TRP 336 HH2 -0.13 -0.01 -0.46 -0.04 7.19 6.55 1ndmB1 ILE 337 H 0.25 0.84 0.37 -0.55 8.25 9.16 1ndmB1 ILE 337 HA 0.02 0.06 1.11 -0.75 4.18 4.61 1ndmB1 ILE 337 HB 0.22 -0.01 -0.00 -0.04 1.89 2.06 1ndmB1 ILE 337 HG12 -0.13 0.04 -0.12 -0.04 1.49 1.23 1ndmB1 ILE 337 HG13 -0.63 -0.04 -0.03 -0.04 1.21 0.47 1ndmB1 ILE 337 HG23 0.25 0.04 -0.17 -0.04 0.93 1.00 1ndmB1 ILE 337 HD13 -0.64 -0.05 -0.37 -0.04 0.88 -0.22 1ndmB1 ARG 338 H -0.01 0.60 0.39 -0.55 8.46 8.89 1ndmB1 ARG 338 HA -0.23 0.29 1.15 -0.75 4.34 4.80 1ndmB1 ARG 338 HB2 -1.03 0.09 -0.07 -0.04 1.90 0.84 1ndmB1 ARG 338 HB3 -0.41 -0.08 -0.13 -0.04 1.80 1.15 1ndmB1 ARG 338 HG2 -0.49 -0.11 0.03 -0.04 1.67 1.05 1ndmB1 ARG 338 HG3 -1.24 0.05 -0.34 -0.04 1.67 0.10 1ndmB1 ARG 338 HD2 -0.08 -0.05 -0.12 -0.04 3.22 2.92 1ndmB1 ARG 338 HD3 -0.07 -0.03 -0.13 -0.04 3.22 2.95 1ndmB1 LYS 339 H -0.30 0.70 0.31 -0.55 8.42 8.58 1ndmB1 LYS 339 HA -0.13 0.25 0.96 -0.75 4.32 4.65 1ndmB1 LYS 339 HB2 0.27 -0.04 -0.10 -0.04 1.87 1.95 1ndmB1 LYS 339 HB3 0.12 -0.05 0.13 -0.04 1.79 1.94 1ndmB1 LYS 339 HG2 0.06 0.08 -0.33 -0.04 1.46 1.23 1ndmB1 LYS 339 HG3 0.07 0.19 -0.23 -0.04 1.46 1.45 1ndmB1 LYS 339 HD2 0.13 -0.03 -0.06 -0.04 1.69 1.69 1ndmB1 LYS 339 HD3 0.16 -0.06 -0.06 -0.04 1.68 1.67 1ndmB1 LYS 339 HE2 0.06 -0.04 -0.02 -0.04 2.99 2.94 1ndmB1 LYS 339 HE3 0.07 -0.01 -0.03 -0.04 2.99 2.97 1ndmB1 PHE 340 H -0.09 0.65 0.15 -0.55 8.34 8.49 1ndmB1 PHE 340 HA -0.01 0.24 0.65 -0.75 4.62 4.75 1ndmB1 PHE 340 HB2 0.02 -0.12 0.05 -0.04 3.15 3.06 1ndmB1 PHE 340 HB3 0.02 0.02 0.13 -0.04 3.06 3.18 1ndmB1 PHE 340 HD2 0.01 0.10 -0.08 -0.04 7.28 7.27 1ndmB1 PHE 340 HE2 0.00 0.02 -0.12 -0.04 7.38 7.23 1ndmB1 PHE 340 HZ -0.01 -0.04 -0.11 -0.04 7.32 7.11 1ndmB1 PRO 341 HA 0.09 0.09 0.41 -0.51 4.44 4.52 1ndmB1 PRO 341 HB2 0.09 -0.02 0.07 -0.04 2.28 2.38 1ndmB1 PRO 341 HB3 0.10 0.03 0.10 -0.04 2.02 2.21 1ndmB1 PRO 341 HG2 0.12 0.04 0.11 -0.04 2.03 2.25 1ndmB1 PRO 341 HG3 0.12 0.03 0.06 -0.04 2.03 2.20 1ndmB1 PRO 341 HD2 0.22 0.04 0.25 -0.04 3.68 4.15 1ndmB1 PRO 341 HD3 0.23 0.47 0.39 -0.04 3.65 4.69 1ndmB1 GLY 342 H 0.13 0.09 -0.33 -0.55 8.43 7.78 1ndmB1 GLY 342 HA2 0.06 0.14 0.52 -0.51 4.01 4.22 1ndmB1 GLY 342 HA3 0.07 -0.02 0.33 -0.51 4.01 3.87 1ndmB1 ASN 343 H 0.10 0.44 -0.76 -0.55 8.53 7.77 1ndmB1 ASN 343 HA 0.08 0.08 0.24 -0.75 4.76 4.40 1ndmB1 ASN 343 HB2 0.05 0.20 0.10 -0.04 2.88 3.19 1ndmB1 ASN 343 HB3 0.04 -0.07 0.09 -0.04 2.79 2.81 1ndmB1 ASN 343 HD21 0.04 -0.02 -0.06 -0.04 7.03 6.95 1ndmB1 ASN 343 HD22 0.04 0.00 -0.11 -0.04 7.74 7.64 1ndmB1 LYS 344 H 0.15 0.02 -0.62 -0.55 8.42 7.41 1ndmB1 LYS 344 HA 0.11 0.05 0.43 -0.75 4.32 4.15 1ndmB1 LYS 344 HB2 0.27 -0.09 0.02 -0.04 1.87 2.02 1ndmB1 LYS 344 HB3 0.23 0.06 -0.07 -0.04 1.79 1.97 1ndmB1 LYS 344 HG2 0.09 0.02 0.03 -0.04 1.46 1.56 1ndmB1 LYS 344 HG3 0.09 0.06 -0.00 -0.04 1.46 1.57 1ndmB1 LYS 344 HD2 0.05 -0.03 -0.01 -0.04 1.69 1.66 1ndmB1 LYS 344 HD3 0.09 0.02 -0.01 -0.04 1.68 1.74 1ndmB1 LYS 344 HE2 0.05 0.01 0.01 -0.04 2.99 3.02 1ndmB1 LYS 344 HE3 0.04 0.01 0.01 -0.04 2.99 3.01 1ndmB1 LEU 345 H 0.11 0.11 0.23 -0.55 8.37 8.28 1ndmB1 LEU 345 HA 0.03 0.27 1.01 -0.75 4.35 4.91 1ndmB1 LEU 345 HB2 0.10 -0.06 0.12 -0.04 1.64 1.76 1ndmB1 LEU 345 HB3 0.13 -0.01 -0.04 -0.04 1.64 1.67 1ndmB1 LEU 345 HG 0.05 0.13 -0.03 -0.04 1.64 1.74 1ndmB1 LEU 345 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.86 1ndmB1 LEU 345 HD23 0.08 -0.00 -0.12 -0.04 0.89 0.81 1ndmB1 GLU 346 H -0.02 0.84 0.38 -0.55 8.60 9.25 1ndmB1 GLU 346 HA 0.23 0.13 0.92 -0.75 4.29 4.82 1ndmB1 GLU 346 HB2 0.37 0.02 -0.14 -0.04 2.09 2.31 1ndmB1 GLU 346 HB3 -0.04 -0.01 0.04 -0.04 1.99 1.93 1ndmB1 GLU 346 HG2 0.22 0.05 -0.44 -0.04 2.34 2.13 1ndmB1 GLU 346 HG3 0.19 -0.02 -0.02 -0.04 2.34 2.45 1ndmB1 TYR 347 H 0.40 0.17 0.12 -0.55 8.29 8.43 1ndmB1 TYR 347 HA 0.19 0.08 0.75 -0.75 4.56 4.83 1ndmB1 TYR 347 HB2 0.14 0.02 0.08 -0.04 3.06 3.26 1ndmB1 TYR 347 HB3 0.18 -0.01 0.12 -0.04 2.98 3.23 1ndmB1 TYR 347 HD2 0.15 -0.00 -0.23 -0.04 7.15 7.03 1ndmB1 TYR 347 HE2 0.13 -0.00 -0.21 -0.04 6.85 6.74 1ndmB1 MET 348 H 0.07 0.49 0.48 -0.55 8.47 8.96 1ndmB1 MET 348 HA 0.31 0.04 0.58 -0.75 4.52 4.70 1ndmB1 MET 348 HB2 0.29 0.22 0.10 -0.04 2.15 2.72 1ndmB1 MET 348 HB3 0.24 -0.06 -0.03 -0.04 2.03 2.14 1ndmB1 MET 348 HG2 0.14 -0.02 -0.11 -0.04 2.63 2.60 1ndmB1 MET 348 HG3 0.12 0.01 -0.08 -0.04 2.56 2.57 1ndmB1 MET 348 HE3 0.17 -0.00 -0.13 -0.04 2.10 2.09 1ndmB1 GLY 349 H 0.33 0.30 0.26 -0.55 8.43 8.77 1ndmB1 GLY 349 HA2 0.52 0.04 0.35 -0.51 4.01 4.41 1ndmB1 GLY 349 HA3 0.48 0.12 0.73 -0.51 4.01 4.83 1ndmB1 TYR 350 H 0.11 0.49 0.40 -0.55 8.29 8.74 1ndmB1 TYR 350 HA 0.29 0.27 0.84 -0.75 4.56 5.21 1ndmB1 TYR 350 HB2 0.30 0.07 0.02 -0.04 3.06 3.41 1ndmB1 TYR 350 HB3 0.48 -0.03 -0.22 -0.04 2.98 3.17 1ndmB1 TYR 350 HD2 0.15 0.03 -0.32 -0.04 7.15 6.97 1ndmB1 TYR 350 HE2 -0.15 -0.02 -0.13 -0.04 6.85 6.51 1ndmB1 ILE 351 H 0.28 0.51 0.39 -0.55 8.25 8.87 1ndmB1 ILE 351 HA -0.06 0.26 0.99 -0.75 4.18 4.62 1ndmB1 ILE 351 HB 0.12 -0.00 -0.07 -0.04 1.89 1.90 1ndmB1 ILE 351 HG12 0.01 0.08 -0.10 -0.04 1.49 1.43 1ndmB1 ILE 351 HG13 -0.04 0.14 -0.21 -0.04 1.21 1.05 1ndmB1 ILE 351 HG23 0.11 0.01 -0.02 -0.04 0.93 0.99 1ndmB1 ILE 351 HD13 0.08 0.02 -0.03 -0.04 0.88 0.91 1ndmB1 SER 352 H -0.18 0.60 0.20 -0.55 8.46 8.53 1ndmB1 SER 352 HA -0.59 0.19 0.96 -0.75 4.49 4.31 1ndmB1 SER 352 HB2 -1.43 -0.16 0.16 -0.04 3.95 2.49 1ndmB1 SER 352 HB3 -0.86 0.04 -0.04 -0.04 3.93 3.03 1ndmB1 TYR 353 H -0.50 0.11 0.09 -0.55 8.29 7.43 1ndmB1 TYR 353 HA -0.04 0.23 0.37 -0.75 4.56 4.36 1ndmB1 TYR 353 HB2 0.01 0.09 0.06 -0.04 3.06 3.19 1ndmB1 TYR 353 HB3 0.07 -0.01 0.09 -0.04 2.98 3.09 1ndmB1 TYR 353 HD2 0.04 0.03 -0.15 -0.04 7.15 7.02 1ndmB1 TYR 353 HE2 0.00 0.02 -0.01 -0.04 6.85 6.83 1ndmB1 SER 354 H -1.02 0.05 -0.07 -0.55 8.46 6.87 1ndmB1 SER 354 HA -0.04 0.15 0.48 -0.75 4.49 4.33 1ndmB1 SER 354 HB2 -0.16 0.06 0.14 -0.04 3.95 3.95 1ndmB1 SER 354 HB3 -0.54 0.00 0.11 -0.04 3.93 3.46 1ndmB1 GLY 355 H -0.18 0.33 -0.55 -0.55 8.43 7.48 1ndmB1 GLY 355 HA2 -0.04 0.08 0.29 -0.51 4.01 3.83 1ndmB1 GLY 355 HA3 -0.05 0.14 0.72 -0.51 4.01 4.31 1ndmB1 SER 356 H -0.23 -0.12 -0.29 -0.55 8.46 7.29 1ndmB1 SER 356 HA -0.20 0.11 0.46 -0.75 4.49 4.11 1ndmB1 SER 356 HB2 -0.32 0.10 0.02 -0.04 3.95 3.71 1ndmB1 SER 356 HB3 -0.22 0.03 0.02 -0.04 3.93 3.72 1ndmB1 THR 357 H -0.35 0.18 0.27 -0.55 8.28 7.83 1ndmB1 THR 357 HA -0.31 0.26 1.22 -0.75 4.39 4.80 1ndmB1 THR 357 HB -0.76 -0.00 0.03 -0.04 4.32 3.54 1ndmB1 THR 357 HG23 -0.02 0.05 -0.05 -0.04 1.22 1.16 1ndmB1 TYR 358 H -0.45 0.71 0.36 -0.55 8.29 8.35 1ndmB1 TYR 358 HA -0.34 0.13 0.85 -0.75 4.56 4.44 1ndmB1 TYR 358 HB2 -1.07 -0.05 0.14 -0.04 3.06 2.03 1ndmB1 TYR 358 HB3 -0.25 0.03 -0.01 -0.04 2.98 2.72 1ndmB1 TYR 358 HD2 -0.48 0.01 -0.13 -0.04 7.15 6.51 1ndmB1 TYR 358 HE2 -0.10 -0.03 -0.08 -0.04 6.85 6.60 1ndmB1 TYR 359 H -0.05 0.20 0.15 -0.55 8.29 8.03 1ndmB1 TYR 359 HA 0.17 0.25 1.10 -0.75 4.56 5.33 1ndmB1 TYR 359 HB2 0.07 -0.04 0.02 -0.04 3.06 3.06 1ndmB1 TYR 359 HB3 0.11 0.02 0.03 -0.04 2.98 3.10 1ndmB1 TYR 359 HD2 0.07 0.03 -0.06 -0.04 7.15 7.15 1ndmB1 TYR 359 HE2 0.06 -0.00 -0.10 -0.04 6.85 6.76 1ndmB1 HIS 360 H 0.42 0.60 0.31 -0.55 8.41 9.19 1ndmB1 HIS 360 HA 0.18 0.14 0.60 -0.75 4.63 4.80 1ndmB1 HIS 360 HB2 0.26 0.25 0.18 -0.04 3.26 3.91 1ndmB1 HIS 360 HB3 0.20 -0.08 0.25 -0.04 3.20 3.52 1ndmB1 HIS 360 HD2 0.23 0.40 0.13 -0.04 6.97 7.69 1ndmB1 HIS 360 HE1 0.10 0.03 0.02 -0.04 7.75 7.85 1ndmB1 PRO 361 HA 0.16 0.02 0.43 -0.51 4.44 4.54 1ndmB1 PRO 361 HB2 0.14 0.05 0.03 -0.04 2.28 2.46 1ndmB1 PRO 361 HB3 0.12 0.05 0.15 -0.04 2.02 2.31 1ndmB1 PRO 361 HG2 0.30 0.00 0.10 -0.04 2.03 2.39 1ndmB1 PRO 361 HG3 0.11 0.07 0.11 -0.04 2.03 2.28 1ndmB1 PRO 361 HD2 0.08 0.08 0.31 -0.04 3.68 4.11 1ndmB1 PRO 361 HD3 0.15 0.23 0.28 -0.04 3.65 4.27 1ndmB1 SER 362 H 0.35 0.10 -0.46 -0.55 8.46 7.91 1ndmB1 SER 362 HA 0.02 0.09 0.40 -0.75 4.49 4.24 1ndmB1 SER 362 HB2 -0.14 0.03 0.06 -0.04 3.95 3.86 1ndmB1 SER 362 HB3 -0.29 -0.02 0.06 -0.04 3.93 3.64 1ndmB1 LEU 363 H 0.08 0.62 -0.34 -0.55 8.37 8.19 1ndmB1 LEU 363 HA 0.03 0.18 0.59 -0.75 4.35 4.40 1ndmB1 LEU 363 HB2 0.10 0.25 0.15 -0.04 1.64 2.10 1ndmB1 LEU 363 HB3 0.02 -0.21 0.09 -0.04 1.64 1.50 1ndmB1 LEU 363 HG 0.05 0.02 -0.02 -0.04 1.64 1.65 1ndmB1 LEU 363 HD13 0.03 0.02 -0.20 -0.04 0.93 0.74 1ndmB1 LEU 363 HD23 0.13 -0.01 0.06 -0.04 0.89 1.04 1ndmB1 LYS 364 H 0.06 0.47 -0.37 -0.55 8.42 8.03 1ndmB1 LYS 364 HA 0.04 0.04 0.31 -0.75 4.32 3.96 1ndmB1 LYS 364 HB2 0.01 0.10 -0.09 -0.04 1.87 1.86 1ndmB1 LYS 364 HB3 0.02 -0.03 0.12 -0.04 1.79 1.86 1ndmB1 LYS 364 HG2 0.03 0.02 0.01 -0.04 1.46 1.48 1ndmB1 LYS 364 HG3 0.02 0.10 -0.29 -0.04 1.46 1.25 1ndmB1 LYS 364 HD2 0.01 0.02 -0.07 -0.04 1.69 1.60 1ndmB1 LYS 364 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.60 1ndmB1 LYS 364 HE2 0.01 0.04 -0.01 -0.04 2.99 2.98 1ndmB1 LYS 364 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.90 1ndmB1 SER 365 H 0.05 0.04 -0.25 -0.55 8.46 7.75 1ndmB1 SER 365 HA -0.00 -0.02 0.25 -0.75 4.49 3.96 1ndmB1 SER 365 HB2 0.01 0.20 -0.13 -0.04 3.95 3.99 1ndmB1 SER 365 HB3 0.01 -0.00 0.18 -0.04 3.93 4.08 1ndmB1 ARG 366 H -0.04 0.28 -0.25 -0.55 8.46 7.91 1ndmB1 ARG 366 HA -0.05 0.14 0.76 -0.75 4.34 4.44 1ndmB1 ARG 366 HB2 -0.02 0.05 0.07 -0.04 1.90 1.95 1ndmB1 ARG 366 HB3 -0.03 -0.06 0.10 -0.04 1.80 1.76 1ndmB1 ARG 366 HG2 -0.02 -0.10 -0.08 -0.04 1.67 1.43 1ndmB1 ARG 366 HG3 -0.01 0.16 -0.18 -0.04 1.67 1.59 1ndmB1 ARG 366 HD2 0.00 -0.09 -0.06 -0.04 3.22 3.03 1ndmB1 ARG 366 HD3 0.00 0.13 -0.07 -0.04 3.22 3.24 1ndmB1 ILE 367 H -0.17 -0.04 -0.06 -0.55 8.25 7.43 1ndmB1 ILE 367 HA -0.18 0.38 0.98 -0.75 4.18 4.61 1ndmB1 ILE 367 HB -0.09 0.00 0.01 -0.04 1.89 1.77 1ndmB1 ILE 367 HG12 -0.35 -0.06 -0.50 -0.04 1.49 0.54 1ndmB1 ILE 367 HG13 -0.15 0.08 -0.04 -0.04 1.21 1.06 1ndmB1 ILE 367 HG23 -0.41 -0.03 0.01 -0.04 0.93 0.46 1ndmB1 ILE 367 HD13 0.15 0.00 -0.16 -0.04 0.88 0.83 1ndmB1 SER 368 H -0.18 0.65 0.35 -0.55 8.46 8.74 1ndmB1 SER 368 HA -0.18 0.13 0.80 -0.75 4.49 4.49 1ndmB1 SER 368 HB2 -0.07 0.06 -0.15 -0.04 3.95 3.75 1ndmB1 SER 368 HB3 -0.06 -0.02 0.08 -0.04 3.93 3.89 1ndmB1 ILE 369 H 0.38 0.23 0.04 -0.55 8.25 8.35 1ndmB1 ILE 369 HA 0.29 0.36 1.00 -0.75 4.18 5.08 1ndmB1 ILE 369 HB 0.48 -0.04 0.01 -0.04 1.89 2.29 1ndmB1 ILE 369 HG12 0.38 0.11 -0.06 -0.04 1.49 1.88 1ndmB1 ILE 369 HG13 0.43 -0.09 -0.40 -0.04 1.21 1.11 1ndmB1 ILE 369 HG23 0.50 0.02 -0.22 -0.04 0.93 1.20 1ndmB1 ILE 369 HD13 0.63 -0.01 -0.29 -0.04 0.88 1.17 1ndmB1 THR 370 H 0.32 0.33 0.15 -0.55 8.28 8.53 1ndmB1 THR 370 HA 0.19 0.23 0.95 -0.75 4.39 5.00 1ndmB1 THR 370 HB 0.19 0.06 0.00 -0.04 4.32 4.53 1ndmB1 THR 370 HG23 0.12 0.00 -0.26 -0.04 1.22 1.04 1ndmB1 ARG 371 H 0.14 0.24 0.18 -0.55 8.46 8.47 1ndmB1 ARG 371 HA 0.08 0.09 1.07 -0.75 4.34 4.83 1ndmB1 ARG 371 HB2 0.02 -0.00 -0.01 -0.04 1.90 1.87 1ndmB1 ARG 371 HB3 0.06 0.03 -0.06 -0.04 1.80 1.79 1ndmB1 ARG 371 HG2 0.08 0.00 0.06 -0.04 1.67 1.77 1ndmB1 ARG 371 HG3 0.07 -0.01 -0.06 -0.04 1.67 1.63 1ndmB1 ARG 371 HD2 0.06 0.01 -0.05 -0.04 3.22 3.19 1ndmB1 ARG 371 HD3 0.06 -0.06 -0.15 -0.04 3.22 3.03 1ndmB1 ASP 372 H -0.05 0.62 0.38 -0.55 8.40 8.79 1ndmB1 ASP 372 HA 0.22 0.10 0.60 -0.75 4.63 4.81 1ndmB1 ASP 372 HB2 0.13 0.19 0.16 -0.04 2.71 3.15 1ndmB1 ASP 372 HB3 0.02 -0.25 0.20 -0.04 2.70 2.63 1ndmB1 THR 373 H 0.09 0.15 0.20 -0.55 8.28 8.18 1ndmB1 THR 373 HA 0.05 0.14 0.38 -0.75 4.39 4.21 1ndmB1 THR 373 HB 0.04 -0.05 0.11 -0.04 4.32 4.38 1ndmB1 THR 373 HG23 0.03 0.01 -0.04 -0.04 1.22 1.18 1ndmB1 SER 374 H 0.04 -0.11 -0.11 -0.55 8.46 7.74 1ndmB1 SER 374 HA 0.02 0.20 0.65 -0.75 4.49 4.60 1ndmB1 SER 374 HB2 0.02 0.03 0.12 -0.04 3.95 4.07 1ndmB1 SER 374 HB3 0.02 0.13 -0.14 -0.04 3.93 3.90 1ndmB1 LYS 375 H 0.03 -0.05 0.04 -0.55 8.42 7.89 1ndmB1 LYS 375 HA 0.00 0.29 0.79 -0.75 4.32 4.65 1ndmB1 LYS 375 HB2 0.03 -0.05 0.03 -0.04 1.87 1.84 1ndmB1 LYS 375 HB3 0.01 0.09 0.06 -0.04 1.79 1.91 1ndmB1 LYS 375 HG2 0.02 0.09 -0.05 -0.04 1.46 1.48 1ndmB1 LYS 375 HG3 0.05 -0.15 -0.04 -0.04 1.46 1.28 1ndmB1 LYS 375 HD2 0.11 -0.03 -0.02 -0.04 1.69 1.71 1ndmB1 LYS 375 HD3 0.05 0.05 -0.02 -0.04 1.68 1.72 1ndmB1 LYS 375 HE2 0.03 0.03 -0.03 -0.04 2.99 2.97 1ndmB1 LYS 375 HE3 0.04 -0.03 -0.02 -0.04 2.99 2.94 1ndmB1 ASN 376 H -0.03 0.03 -0.13 -0.55 8.53 7.86 1ndmB1 ASN 376 HA -0.09 -0.08 0.33 -0.75 4.76 4.17 1ndmB1 ASN 376 HB2 -0.04 -0.01 -0.27 -0.04 2.88 2.52 1ndmB1 ASN 376 HB3 -0.07 0.22 0.47 -0.04 2.79 3.37 1ndmB1 ASN 376 HD21 -0.07 0.10 -0.08 -0.04 7.03 6.93 1ndmB1 ASN 376 HD22 -0.10 0.63 0.26 -0.04 7.74 8.49 1ndmB1 GLN 377 H -0.13 0.10 0.12 -0.55 8.47 8.01 1ndmB1 GLN 377 HA -0.26 0.32 0.87 -0.75 4.36 4.53 1ndmB1 GLN 377 HB2 -0.21 -0.15 -0.03 -0.04 2.15 1.72 1ndmB1 GLN 377 HB3 -0.27 0.08 -0.05 -0.04 2.02 1.73 1ndmB1 GLN 377 HG2 -0.11 0.05 -0.04 -0.04 2.40 2.26 1ndmB1 GLN 377 HG3 -0.07 0.03 -0.73 -0.04 2.39 1.57 1ndmB1 GLN 377 HE21 0.01 -0.01 -0.07 -0.04 6.97 6.87 1ndmB1 GLN 377 HE22 -0.03 0.01 -0.06 -0.04 7.69 7.57 1ndmB1 TYR 378 H -0.44 0.44 0.32 -0.55 8.29 8.05 1ndmB1 TYR 378 HA -0.41 0.05 1.20 -0.75 4.56 4.64 1ndmB1 TYR 378 HB2 0.02 0.19 0.11 -0.04 3.06 3.34 1ndmB1 TYR 378 HB3 -0.22 -0.09 0.01 -0.04 2.98 2.64 1ndmB1 TYR 378 HD2 -0.14 0.03 -0.14 -0.04 7.15 6.86 1ndmB1 TYR 378 HE2 -0.79 0.04 -0.21 -0.04 6.85 5.85 1ndmB1 TYR 379 H 0.28 0.86 0.41 -0.55 8.29 9.29 1ndmB1 TYR 379 HA 0.23 0.25 1.26 -0.75 4.56 5.55 1ndmB1 TYR 379 HB2 0.08 -0.09 -0.03 -0.04 3.06 2.97 1ndmB1 TYR 379 HB3 0.01 0.12 0.10 -0.04 2.98 3.17 1ndmB1 TYR 379 HD2 0.05 0.06 -0.15 -0.04 7.15 7.07 1ndmB1 TYR 379 HE2 0.02 -0.04 -0.15 -0.04 6.85 6.64 1ndmB1 LEU 380 H -0.07 0.60 0.35 -0.55 8.37 8.70 1ndmB1 LEU 380 HA -0.28 0.25 0.96 -0.75 4.35 4.53 1ndmB1 LEU 380 HB2 -2.78 0.00 -0.08 -0.04 1.64 -1.26 1ndmB1 LEU 380 HB3 -1.41 -0.06 0.06 -0.04 1.64 0.19 1ndmB1 LEU 380 HG -0.50 0.03 -0.51 -0.04 1.64 0.61 1ndmB1 LEU 380 HD13 -0.35 0.01 -0.08 -0.04 0.93 0.47 1ndmB1 LEU 380 HD23 -0.63 -0.01 -0.19 -0.04 0.89 0.01 1ndmB1 GLN 381 H -0.15 0.57 0.31 -0.55 8.47 8.65 1ndmB1 GLN 381 HA -0.16 0.35 0.99 -0.75 4.36 4.79 1ndmB1 GLN 381 HB2 -0.07 -0.04 0.09 -0.04 2.15 2.09 1ndmB1 GLN 381 HB3 -0.09 0.01 -0.02 -0.04 2.02 1.88 1ndmB1 GLN 381 HG2 -0.10 0.04 -0.00 -0.04 2.40 2.29 1ndmB1 GLN 381 HG3 -0.07 -0.03 -0.39 -0.04 2.39 1.87 1ndmB1 GLN 381 HE21 -0.08 -0.02 -0.08 -0.04 6.97 6.75 1ndmB1 GLN 381 HE22 -0.09 0.03 -0.08 -0.04 7.69 7.52 1ndmB1 LEU 382 H -0.14 0.78 0.26 -0.55 8.37 8.72 1ndmB1 LEU 382 HA -0.10 0.27 0.91 -0.75 4.35 4.68 1ndmB1 LEU 382 HB2 -0.12 -0.06 -0.17 -0.04 1.64 1.25 1ndmB1 LEU 382 HB3 -0.10 -0.07 0.09 -0.04 1.64 1.52 1ndmB1 LEU 382 HG -0.02 0.16 -0.20 -0.04 1.64 1.55 1ndmB1 LEU 382 HD13 -0.03 0.01 -0.19 -0.04 0.93 0.68 1ndmB1 LEU 382 HD23 0.08 -0.02 -0.11 -0.04 0.89 0.79 1ndmB1 ASN 383 H -0.06 0.63 0.22 -0.55 8.53 8.76 1ndmB1 ASN 383 HA -0.05 0.04 0.65 -0.75 4.76 4.64 1ndmB1 ASN 383 HB2 -0.03 0.04 0.01 -0.04 2.88 2.86 1ndmB1 ASN 383 HB3 -0.03 -0.06 0.11 -0.04 2.79 2.76 1ndmB1 ASN 383 HD21 -0.06 -0.03 -0.06 -0.04 7.03 6.84 1ndmB1 ASN 383 HD22 -0.04 0.01 0.07 -0.04 7.74 7.74 1ndmB1 SER 384 H -0.02 0.15 0.02 -0.55 8.46 8.06 1ndmB1 SER 384 HA -0.01 0.05 0.33 -0.75 4.49 4.11 1ndmB1 SER 384 HB2 -0.01 0.07 0.06 -0.04 3.95 4.03 1ndmB1 SER 384 HB3 -0.01 -0.03 0.12 -0.04 3.93 3.97 1ndmB1 VAL 385 H -0.01 0.36 -0.12 -0.55 8.24 7.92 1ndmB1 VAL 385 HA 0.02 0.17 0.57 -0.75 4.13 4.13 1ndmB1 VAL 385 HB 0.03 -0.01 -0.02 -0.04 2.12 2.08 1ndmB1 VAL 385 HG13 -0.01 0.02 -0.19 -0.04 0.97 0.74 1ndmB1 VAL 385 HG23 -0.00 0.07 -0.22 -0.04 0.95 0.76 1ndmB1 THR 386 H 0.04 0.18 0.19 -0.55 8.28 8.14 1ndmB1 THR 386 HA 0.01 0.18 0.74 -0.75 4.39 4.57 1ndmB1 THR 386 HB 0.01 -0.03 0.18 -0.04 4.32 4.44 1ndmB1 THR 386 HG23 0.00 0.07 -0.13 -0.04 1.22 1.12 1ndmB1 THR 387 H 0.02 0.19 0.16 -0.55 8.28 8.10 1ndmB1 THR 387 HA 0.06 0.20 0.51 -0.75 4.39 4.40 1ndmB1 THR 387 HB 0.04 0.02 0.20 -0.04 4.32 4.54 1ndmB1 THR 387 HG23 0.01 0.13 0.17 -0.04 1.22 1.49 1ndmB1 GLU 388 H 0.03 0.01 -0.42 -0.55 8.60 7.66 1ndmB1 GLU 388 HA 0.00 0.12 0.49 -0.75 4.29 4.15 1ndmB1 GLU 388 HB2 0.01 -0.03 0.01 -0.04 2.09 2.03 1ndmB1 GLU 388 HB3 -0.04 0.06 0.04 -0.04 1.99 2.01 1ndmB1 GLU 388 HG2 -0.04 0.04 0.02 -0.04 2.34 2.32 1ndmB1 GLU 388 HG3 -0.05 0.03 0.04 -0.04 2.34 2.32 1ndmB1 ASP 389 H 0.09 0.39 -0.37 -0.55 8.40 7.97 1ndmB1 ASP 389 HA 0.25 0.17 0.59 -0.75 4.63 4.89 1ndmB1 ASP 389 HB2 0.11 0.08 0.01 -0.04 2.71 2.87 1ndmB1 ASP 389 HB3 0.20 0.01 0.03 -0.04 2.70 2.90 1ndmB1 THR 390 H 0.14 0.30 -0.39 -0.55 8.28 7.78 1ndmB1 THR 390 HA 0.16 0.15 0.60 -0.75 4.39 4.55 1ndmB1 THR 390 HB 0.13 0.06 0.26 -0.04 4.32 4.73 1ndmB1 THR 390 HG23 0.14 -0.01 -0.01 -0.04 1.22 1.31 1ndmB1 ALA 391 H 0.20 0.57 0.44 -0.55 8.40 9.05 1ndmB1 ALA 391 HA 0.04 0.00 0.46 -0.75 4.34 4.08 1ndmB1 ALA 391 HB3 -0.26 0.09 -0.23 -0.04 1.41 0.98 1ndmB1 THR 392 H -0.16 0.64 0.30 -0.55 8.28 8.51 1ndmB1 THR 392 HA -0.05 0.16 0.79 -0.75 4.39 4.53 1ndmB1 THR 392 HB -0.22 -0.03 0.12 -0.04 4.32 4.14 1ndmB1 THR 392 HG23 -0.41 -0.01 -0.29 -0.04 1.22 0.47 1ndmB1 TYR 393 H 0.09 0.82 0.32 -0.55 8.29 8.97 1ndmB1 TYR 393 HA -0.07 0.19 1.07 -0.75 4.56 5.01 1ndmB1 TYR 393 HB2 -0.00 0.04 0.08 -0.04 3.06 3.14 1ndmB1 TYR 393 HB3 0.13 -0.04 -0.10 -0.04 2.98 2.94 1ndmB1 TYR 393 HD2 -0.06 0.04 -0.16 -0.04 7.15 6.93 1ndmB1 TYR 393 HE2 -0.05 0.03 -0.10 -0.04 6.85 6.70 1ndmB1 TYR 394 H 0.33 0.95 0.42 -0.55 8.29 9.44 1ndmB1 TYR 394 HA 0.25 0.06 1.03 -0.75 4.56 5.14 1ndmB1 TYR 394 HB2 0.37 -0.06 -0.02 -0.04 3.06 3.30 1ndmB1 TYR 394 HB3 0.45 0.05 -0.05 -0.04 2.98 3.39 1ndmB1 TYR 394 HD2 0.22 0.05 -0.28 -0.04 7.15 7.10 1ndmB1 TYR 394 HE2 0.04 0.09 -0.14 -0.04 6.85 6.80 1ndmB1 CYS 395 H 0.05 0.09 0.19 -0.55 8.50 8.28 1ndmB1 CYS 395 HA -0.62 0.35 1.04 -0.75 4.58 4.59 1ndmB1 CYS 395 HB2 -0.93 0.11 0.06 -0.04 2.97 2.17 1ndmB1 CYS 395 HB3 -2.21 0.00 -0.02 -0.04 2.97 0.70 1ndmB1 ALA 396 H -0.26 0.49 0.17 -0.55 8.40 8.25 1ndmB1 ALA 396 HA -0.16 0.17 0.74 -0.75 4.34 4.34 1ndmB1 ALA 396 HB3 -1.28 0.01 -0.16 -0.04 1.41 -0.06 1ndmB1 ARG 397 H -0.08 0.52 0.25 -0.55 8.46 8.60 1ndmB1 ARG 397 HA -0.20 0.17 0.70 -0.75 4.34 4.25 1ndmB1 ARG 397 HB2 0.08 0.10 0.14 -0.04 1.90 2.19 1ndmB1 ARG 397 HB3 -0.07 -0.22 0.11 -0.04 1.80 1.58 1ndmB1 ARG 397 HG2 -0.45 -0.13 0.14 -0.04 1.67 1.19 1ndmB1 ARG 397 HG3 -1.55 0.15 0.12 -0.04 1.67 0.34 1ndmB1 ARG 397 HD2 -0.40 0.07 -0.02 -0.04 3.22 2.83 1ndmB1 ARG 397 HD3 -0.04 0.04 -0.04 -0.04 3.22 3.14 1ndmB1 TRP 398 H -0.16 0.62 0.22 -0.55 7.97 8.11 1ndmB1 TRP 398 HA -0.16 0.08 0.23 -0.75 4.62 4.02 1ndmB1 TRP 398 HB2 -0.17 -0.01 -0.14 -0.04 3.23 2.86 1ndmB1 TRP 398 HB3 -0.31 -0.03 0.07 -0.04 3.23 2.91 1ndmB1 TRP 398 HD1 -0.71 0.00 -0.11 -0.04 7.22 6.36 1ndmB1 TRP 398 HE1 -0.75 0.00 -0.08 -0.04 10.20 9.34 1ndmB1 TRP 398 HE3 -0.34 -0.04 -0.24 -0.04 7.59 6.94 1ndmB1 TRP 398 HZ2 -0.20 0.00 -0.05 -0.04 7.44 7.15 1ndmB1 TRP 398 HZ3 -0.23 0.01 -0.07 -0.04 7.13 6.80 1ndmB1 TRP 398 HH2 -0.15 0.01 -0.05 -0.04 7.19 6.96 1ndmB1 GLU 399 H -0.05 0.03 -0.35 -0.55 8.60 7.68 1ndmB1 GLU 399 HA -0.28 0.11 0.35 -0.75 4.29 3.70 1ndmB1 GLU 399 HB2 -0.06 -0.15 -0.02 -0.04 2.09 1.82 1ndmB1 GLU 399 HB3 -0.07 0.08 0.07 -0.04 1.99 2.03 1ndmB1 GLU 399 HG2 -0.03 -0.09 0.06 -0.04 2.34 2.23 1ndmB1 GLU 399 HG3 -0.01 0.06 0.03 -0.04 2.34 2.37 1ndmB1 MET 400 H -0.24 0.63 -0.51 -0.55 8.47 7.80 1ndmB1 MET 400 HA -0.27 0.04 0.14 -0.75 4.52 3.68 1ndmB1 MET 400 HB2 -0.08 0.15 0.13 -0.04 2.15 2.32 1ndmB1 MET 400 HB3 0.11 -0.06 0.07 -0.04 2.03 2.11 1ndmB1 MET 400 HG2 -0.21 -0.07 -0.14 -0.04 2.63 2.17 1ndmB1 MET 400 HG3 -0.47 0.20 -0.58 -0.04 2.56 1.67 1ndmB1 MET 400 HE3 -0.50 -0.01 -0.05 -0.04 2.10 1.49 1ndmB1 ASP 401 H -0.09 -0.12 -0.40 -0.55 8.40 7.24 1ndmB1 ASP 401 HA -0.05 0.24 0.75 -0.75 4.63 4.81 1ndmB1 ASP 401 HB2 -0.53 0.03 -0.03 -0.04 2.71 2.13 1ndmB1 ASP 401 HB3 -0.17 0.07 -0.05 -0.04 2.70 2.51 1ndmB1 TYR 402 H 0.06 -0.05 0.05 -0.55 8.29 7.80 1ndmB1 TYR 402 HA 0.21 0.28 1.02 -0.75 4.56 5.32 1ndmB1 TYR 402 HB2 0.10 -0.15 0.08 -0.04 3.06 3.04 1ndmB1 TYR 402 HB3 0.13 0.13 -0.06 -0.04 2.98 3.14 1ndmB1 TYR 402 HD2 0.06 -0.01 0.03 -0.04 7.15 7.19 1ndmB1 TYR 402 HE2 0.03 0.02 0.01 -0.04 6.85 6.87 1ndmB1 TRP 403 H 0.45 0.29 0.17 -0.55 7.97 8.33 1ndmB1 TRP 403 HA 0.08 0.11 1.04 -0.75 4.62 5.10 1ndmB1 TRP 403 HB2 -0.01 0.02 -0.03 -0.04 3.23 3.17 1ndmB1 TRP 403 HB3 -0.00 0.12 0.03 -0.04 3.23 3.33 1ndmB1 TRP 403 HD1 -0.06 -0.05 -0.75 -0.04 7.22 6.33 1ndmB1 TRP 403 HE1 -0.10 0.35 -0.22 -0.04 10.20 10.19 1ndmB1 TRP 403 HE3 -0.19 0.03 -0.15 -0.04 7.59 7.24 1ndmB1 TRP 403 HZ2 -0.08 0.02 -0.09 -0.04 7.44 7.25 1ndmB1 TRP 403 HZ3 -0.23 -0.01 -0.16 -0.04 7.13 6.68 1ndmB1 TRP 403 HH2 -0.09 -0.03 -0.13 -0.04 7.19 6.90 1ndmB1 GLY 404 H 0.27 0.43 0.28 -0.55 8.43 8.86 1ndmB1 GLY 404 HA2 0.15 0.40 0.71 -0.51 4.01 4.76 1ndmB1 GLY 404 HA3 0.14 -0.16 0.25 -0.51 4.01 3.74 1ndmB1 GLN 405 H 0.13 0.16 0.27 -0.55 8.47 8.49 1ndmB1 GLN 405 HA 0.15 0.10 0.43 -0.75 4.36 4.29 1ndmB1 GLN 405 HB2 0.09 0.04 0.15 -0.04 2.15 2.39 1ndmB1 GLN 405 HB3 0.09 -0.01 0.19 -0.04 2.02 2.25 1ndmB1 GLN 405 HG2 0.09 -0.17 0.23 -0.04 2.40 2.51 1ndmB1 GLN 405 HG3 0.09 0.22 -0.04 -0.04 2.39 2.62 1ndmB1 GLN 405 HE21 0.03 -0.03 0.04 -0.04 6.97 6.98 1ndmB1 GLN 405 HE22 0.05 0.06 0.04 -0.04 7.69 7.79 1ndmB1 GLY 406 H 0.20 -0.18 -0.25 -0.55 8.43 7.65 1ndmB1 GLY 406 HA2 0.10 0.13 0.41 -0.51 4.01 4.14 1ndmB1 GLY 406 HA3 0.09 0.16 0.54 -0.51 4.01 4.29 1ndmB1 THR 407 H -0.00 0.59 0.32 -0.55 8.28 8.64 1ndmB1 THR 407 HA 0.02 0.19 0.97 -0.75 4.39 4.81 1ndmB1 THR 407 HB 0.05 -0.01 -0.15 -0.04 4.32 4.17 1ndmB1 THR 407 HG23 0.07 0.00 -0.12 -0.04 1.22 1.13 1ndmB1 SER 408 H 0.01 0.13 0.18 -0.55 8.46 8.23 1ndmB1 SER 408 HA 0.05 0.20 0.89 -0.75 4.49 4.88 1ndmB1 SER 408 HB2 0.01 -0.03 0.11 -0.04 3.95 4.00 1ndmB1 SER 408 HB3 0.03 0.03 -0.04 -0.04 3.93 3.91 1ndmB1 VAL 409 H 0.13 0.65 0.40 -0.55 8.24 8.86 1ndmB1 VAL 409 HA 0.02 0.28 0.92 -0.75 4.13 4.59 1ndmB1 VAL 409 HB 0.06 -0.04 0.03 -0.04 2.12 2.13 1ndmB1 VAL 409 HG13 -0.06 -0.01 -0.27 -0.04 0.97 0.59 1ndmB1 VAL 409 HG23 -0.11 0.04 -0.30 -0.04 0.95 0.53 1ndmB1 THR 410 H 0.05 0.70 0.33 -0.55 8.28 8.80 1ndmB1 THR 410 HA 0.12 0.10 1.00 -0.75 4.39 4.86 1ndmB1 THR 410 HB 0.10 0.01 0.14 -0.04 4.32 4.53 1ndmB1 THR 410 HG23 0.26 -0.01 -0.11 -0.04 1.22 1.32 1ndmB1 VAL 411 H 0.12 0.16 0.10 -0.55 8.24 8.08 1ndmB1 VAL 411 HA 0.08 0.52 0.95 -0.75 4.13 4.92 1ndmB1 VAL 411 HB 0.07 -0.12 -0.16 -0.04 2.12 1.88 1ndmB1 VAL 411 HG13 0.04 -0.03 -0.62 -0.04 0.97 0.32 1ndmB1 VAL 411 HG23 0.07 0.01 -0.34 -0.04 0.95 0.64 1ndmB1 SER 412 H 0.11 0.64 0.23 -0.55 8.46 8.89 1ndmB1 SER 412 HA 0.02 0.04 0.61 -0.75 4.49 4.40 1ndmB1 SER 412 HB2 0.15 0.10 -0.13 -0.04 3.95 4.03 1ndmB1 SER 412 HB3 0.35 0.04 -0.11 -0.04 3.93 4.17 1ndmB1 SER 413 H -0.08 0.14 0.16 -0.55 8.46 8.13 1ndmB1 SER 413 HA -0.02 0.21 0.84 -0.75 4.49 4.77 1ndmB1 SER 413 HB2 -0.04 0.03 0.18 -0.04 3.95 4.08 1ndmB1 SER 413 HB3 -0.03 -0.01 0.08 -0.04 3.93 3.93 1ndmB1 ALA 414 H -0.33 -0.06 -0.21 -0.55 8.40 7.25 1ndmB1 ALA 414 HA -0.27 0.07 0.46 -0.75 4.34 3.85 1ndmB1 ALA 414 HB3 -1.21 0.02 0.04 -0.04 1.41 0.21 1ndmB1 LYS 415 H -0.12 0.14 0.11 -0.55 8.42 8.00 1ndmB1 LYS 415 HA 0.12 0.14 0.82 -0.75 4.32 4.64 1ndmB1 LYS 415 HB2 0.02 -0.00 0.06 -0.04 1.87 1.90 1ndmB1 LYS 415 HB3 0.06 0.04 0.04 -0.04 1.79 1.88 1ndmB1 LYS 415 HG2 0.03 0.01 -0.06 -0.04 1.46 1.39 1ndmB1 LYS 415 HG3 -0.02 0.03 -0.24 -0.04 1.46 1.18 1ndmB1 LYS 415 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.63 1ndmB1 LYS 415 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.64 1ndmB1 LYS 415 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.93 1ndmB1 LYS 415 HE3 -0.02 0.06 -0.00 -0.04 2.99 2.99 1ndmB1 THR 416 H 0.18 0.07 0.07 -0.55 8.28 8.04 1ndmB1 THR 416 HA 0.31 0.20 0.21 -0.75 4.39 4.36 1ndmB1 THR 416 HB 0.10 -0.05 0.09 -0.04 4.32 4.41 1ndmB1 THR 416 HG23 0.10 0.03 -0.19 -0.04 1.22 1.12 1ndmB1 THR 417 H 0.31 0.69 0.35 -0.55 8.28 9.08 1ndmB1 THR 417 HA 0.12 0.06 0.82 -0.75 4.39 4.64 1ndmB1 THR 417 HB 0.17 -0.14 0.06 -0.04 4.32 4.37 1ndmB1 THR 417 HG23 0.07 0.06 0.04 -0.04 1.22 1.35 1ndmB1 ALA 418 H 0.09 0.10 0.11 -0.55 8.40 8.15 1ndmB1 ALA 418 HA 0.08 0.02 0.48 -0.75 4.34 4.17 1ndmB1 ALA 418 HB3 0.04 0.00 0.05 -0.04 1.41 1.47 1ndmB1 PRO 419 HA 0.04 0.27 0.28 -0.51 4.44 4.53 1ndmB1 PRO 419 HB2 -0.07 0.06 -0.20 -0.04 2.28 2.03 1ndmB1 PRO 419 HB3 -0.06 -0.05 -0.18 -0.04 2.02 1.69 1ndmB1 PRO 419 HG2 -0.15 -0.00 -0.14 -0.04 2.03 1.70 1ndmB1 PRO 419 HG3 -0.34 -0.01 -0.16 -0.04 2.03 1.47 1ndmB1 PRO 419 HD2 -0.10 0.03 0.12 -0.04 3.68 3.69 1ndmB1 PRO 419 HD3 -0.58 0.13 0.10 -0.04 3.65 3.26 1ndmB1 SER 420 H -0.04 0.78 0.31 -0.55 8.46 8.96 1ndmB1 SER 420 HA -0.19 0.07 0.64 -0.75 4.49 4.26 1ndmB1 SER 420 HB2 -0.16 0.00 0.15 -0.04 3.95 3.91 1ndmB1 SER 420 HB3 -0.63 -0.05 0.01 -0.04 3.93 3.22 1ndmB1 VAL 421 H -0.36 0.20 0.08 -0.55 8.24 7.62 1ndmB1 VAL 421 HA -0.25 0.34 1.06 -0.75 4.13 4.52 1ndmB1 VAL 421 HB -0.14 -0.02 0.02 -0.04 2.12 1.94 1ndmB1 VAL 421 HG13 -0.12 -0.02 -0.33 -0.04 0.97 0.47 1ndmB1 VAL 421 HG23 -0.15 0.02 -0.32 -0.04 0.95 0.45 1ndmB1 TYR 422 H -0.08 0.66 0.26 -0.55 8.29 8.58 1ndmB1 TYR 422 HA 0.02 0.26 1.02 -0.75 4.56 5.10 1ndmB1 TYR 422 HB2 0.03 -0.08 0.07 -0.04 3.06 3.04 1ndmB1 TYR 422 HB3 0.03 0.09 -0.01 -0.04 2.98 3.05 1ndmB1 TYR 422 HD2 0.02 0.03 -0.08 -0.04 7.15 7.09 1ndmB1 TYR 422 HE2 0.02 0.00 -0.08 -0.04 6.85 6.75 1ndmB1 PRO 423 HA 0.13 0.10 0.63 -0.51 4.44 4.79 1ndmB1 PRO 423 HB2 0.14 -0.03 -0.04 -0.04 2.28 2.31 1ndmB1 PRO 423 HB3 0.11 0.03 -0.10 -0.04 2.02 2.01 1ndmB1 PRO 423 HG2 0.12 -0.01 0.18 -0.04 2.03 2.27 1ndmB1 PRO 423 HG3 0.11 0.07 0.11 -0.04 2.03 2.28 1ndmB1 PRO 423 HD2 0.21 0.07 0.27 -0.04 3.68 4.19 1ndmB1 PRO 423 HD3 0.12 0.20 0.23 -0.04 3.65 4.17 1ndmB1 LEU 424 H 0.14 0.77 0.29 -0.55 8.37 9.02 1ndmB1 LEU 424 HA 0.07 0.19 0.95 -0.75 4.35 4.80 1ndmB1 LEU 424 HB2 0.10 -0.19 0.10 -0.04 1.64 1.60 1ndmB1 LEU 424 HB3 0.04 0.05 -0.05 -0.04 1.64 1.64 1ndmB1 LEU 424 HG 0.12 0.00 -0.39 -0.04 1.64 1.33 1ndmB1 LEU 424 HD13 0.08 -0.02 -0.17 -0.04 0.93 0.79 1ndmB1 LEU 424 HD23 0.07 0.04 -0.20 -0.04 0.89 0.76 1ndmB1 ALA 425 H 0.06 0.20 0.05 -0.55 8.40 8.16 1ndmB1 ALA 425 HA -0.16 0.09 0.69 -0.75 4.34 4.21 1ndmB1 ALA 425 HB3 0.18 -0.00 0.05 -0.04 1.41 1.60 1ndmB1 PRO 426 HA -0.03 0.02 0.50 -0.51 4.44 4.42 1ndmB1 PRO 426 HB2 0.02 0.13 0.03 -0.04 2.28 2.42 1ndmB1 PRO 426 HB3 -0.08 0.05 0.15 -0.04 2.02 2.10 1ndmB1 PRO 426 HG2 0.16 0.05 0.04 -0.04 2.03 2.24 1ndmB1 PRO 426 HG3 -0.05 0.02 0.05 -0.04 2.03 2.01 1ndmB1 PRO 426 HD2 -0.24 0.02 0.21 -0.04 3.68 3.62 1ndmB1 PRO 426 HD3 -0.49 0.15 0.19 -0.04 3.65 3.46 1ndmB1 VAL 427 H 0.01 0.04 0.15 -0.55 8.24 7.89 1ndmB1 VAL 427 HA 0.03 -0.00 0.39 -0.75 4.13 3.79 1ndmB1 VAL 427 HB 0.02 0.03 0.06 -0.04 2.12 2.19 1ndmB1 VAL 427 HG13 0.01 -0.01 0.08 -0.04 0.97 1.01 1ndmB1 VAL 427 HG23 0.01 0.00 -0.02 -0.04 0.95 0.91 1ndmB1 CYS 428 H 0.04 0.01 0.17 -0.55 8.50 8.18 1ndmB1 CYS 428 HA 0.06 0.12 0.46 -0.75 4.58 4.47 1ndmB1 CYS 428 HB2 0.03 -0.03 0.05 -0.04 2.97 2.99 1ndmB1 CYS 428 HB3 0.04 0.02 0.14 -0.04 2.97 3.13 1ndmB1 GLY 429 H 0.05 0.14 0.19 -0.55 8.43 8.27 1ndmB1 GLY 429 HA2 0.03 -0.07 0.34 -0.51 4.01 3.79 1ndmB1 GLY 429 HA3 0.03 0.19 0.82 -0.51 4.01 4.53 1ndmB1 ASP 430 H 0.02 0.05 0.12 -0.55 8.40 8.05 1ndmB1 ASP 430 HA 0.03 0.03 0.29 -0.75 4.63 4.22 1ndmB1 ASP 430 HB2 0.02 0.02 -0.09 -0.04 2.71 2.62 1ndmB1 ASP 430 HB3 0.02 -0.04 0.05 -0.04 2.70 2.68 1ndmB1 THR 431 H 0.02 0.11 0.09 -0.55 8.28 7.95 1ndmB1 THR 431 HA 0.05 0.20 0.58 -0.75 4.39 4.46 1ndmB1 THR 431 HB 0.03 0.08 0.17 -0.04 4.32 4.56 1ndmB1 THR 431 HG23 0.03 0.01 0.04 -0.04 1.22 1.26 1ndmB1 THR 432 H 0.03 0.50 -0.15 -0.55 8.28 8.11 1ndmB1 THR 432 HA 0.02 0.08 0.50 -0.75 4.39 4.23 1ndmB1 THR 432 HB 0.01 -0.02 0.20 -0.04 4.32 4.47 1ndmB1 THR 432 HG23 0.01 -0.03 -0.09 -0.04 1.22 1.07 1ndmB1 GLY 433 H 0.02 0.51 -0.26 -0.55 8.43 8.14 1ndmB1 GLY 433 HA2 0.01 -0.02 0.36 -0.51 4.01 3.85 1ndmB1 GLY 433 HA3 0.01 0.17 0.49 -0.51 4.01 4.17 1ndmB1 SER 434 H 0.01 0.11 0.19 -0.55 8.46 8.22 1ndmB1 SER 434 HA 0.01 0.13 0.65 -0.75 4.49 4.53 1ndmB1 SER 434 HB2 0.01 0.02 0.12 -0.04 3.95 4.05 1ndmB1 SER 434 HB3 0.00 -0.01 0.13 -0.04 3.93 4.01 1ndmB1 SER 435 H 0.00 0.08 0.07 -0.55 8.46 8.06 1ndmB1 SER 435 HA 0.00 -0.05 1.03 -0.75 4.49 4.72 1ndmB1 SER 435 HB2 -0.03 0.12 -0.06 -0.04 3.95 3.94 1ndmB1 SER 435 HB3 -0.01 -0.05 -0.10 -0.04 3.93 3.73 1ndmB1 VAL 436 H -0.03 0.93 0.33 -0.55 8.24 8.92 1ndmB1 VAL 436 HA -0.04 0.16 0.88 -0.75 4.13 4.38 1ndmB1 VAL 436 HB 0.04 -0.01 -0.16 -0.04 2.12 1.94 1ndmB1 VAL 436 HG13 0.00 0.02 -0.17 -0.04 0.97 0.78 1ndmB1 VAL 436 HG23 -0.08 0.03 -0.05 -0.04 0.95 0.81 1ndmB1 THR 437 H -0.10 0.22 0.17 -0.55 8.28 8.02 1ndmB1 THR 437 HA -0.19 0.32 1.33 -0.75 4.39 5.10 1ndmB1 THR 437 HB -0.09 0.05 -0.03 -0.04 4.32 4.22 1ndmB1 THR 437 HG23 -0.05 -0.02 -0.16 -0.04 1.22 0.95 1ndmB1 LEU 438 H -0.33 0.69 0.41 -0.55 8.37 8.59 1ndmB1 LEU 438 HA -0.27 0.23 0.92 -0.75 4.35 4.48 1ndmB1 LEU 438 HB2 -0.50 -0.04 0.07 -0.04 1.64 1.13 1ndmB1 LEU 438 HB3 -0.29 0.01 0.19 -0.04 1.64 1.52 1ndmB1 LEU 438 HG -1.00 -0.05 -0.00 -0.04 1.64 0.54 1ndmB1 LEU 438 HD13 -1.07 0.02 -0.12 -0.04 0.93 -0.28 1ndmB1 LEU 438 HD23 -0.65 -0.01 -0.14 -0.04 0.89 0.05 1ndmB1 GLY 439 H 0.00 0.56 0.39 -0.55 8.43 8.84 1ndmB1 GLY 439 HA2 0.26 0.26 1.02 -0.51 4.01 5.04 1ndmB1 GLY 439 HA3 0.13 -0.00 0.36 -0.51 4.01 3.99 1ndmB1 CYS 440 H 0.32 0.56 0.38 -0.55 8.50 9.21 1ndmB1 CYS 440 HA 0.13 0.23 0.89 -0.75 4.58 5.07 1ndmB1 CYS 440 HB2 -0.21 -0.02 -0.16 -0.04 2.97 2.54 1ndmB1 CYS 440 HB3 -0.11 -0.05 0.06 -0.04 2.97 2.83 1ndmB1 LEU 441 H 0.11 0.70 0.27 -0.55 8.37 8.89 1ndmB1 LEU 441 HA 0.11 0.18 1.13 -0.75 4.35 5.01 1ndmB1 LEU 441 HB2 0.13 -0.01 -0.05 -0.04 1.64 1.67 1ndmB1 LEU 441 HB3 0.24 -0.02 0.14 -0.04 1.64 1.96 1ndmB1 LEU 441 HG 0.23 -0.03 -0.31 -0.04 1.64 1.49 1ndmB1 LEU 441 HD13 0.10 0.05 -0.06 -0.04 0.93 0.98 1ndmB1 LEU 441 HD23 0.14 -0.01 -0.09 -0.04 0.89 0.90 1ndmB1 VAL 442 H 0.09 0.79 0.36 -0.55 8.24 8.93 1ndmB1 VAL 442 HA -0.04 0.29 0.99 -0.75 4.13 4.63 1ndmB1 VAL 442 HB 0.11 -0.07 0.10 -0.04 2.12 2.23 1ndmB1 VAL 442 HG13 -0.11 0.00 -0.20 -0.04 0.97 0.63 1ndmB1 VAL 442 HG23 -0.08 -0.01 -0.24 -0.04 0.95 0.58 1ndmB1 LYS 443 H -0.00 0.69 0.27 -0.55 8.42 8.83 1ndmB1 LYS 443 HA 0.11 0.16 1.18 -0.75 4.32 5.02 1ndmB1 LYS 443 HB2 0.15 -0.03 -0.19 -0.04 1.87 1.76 1ndmB1 LYS 443 HB3 0.19 0.01 0.01 -0.04 1.79 1.95 1ndmB1 LYS 443 HG2 0.09 0.06 -0.20 -0.04 1.46 1.37 1ndmB1 LYS 443 HG3 0.07 -0.02 0.03 -0.04 1.46 1.49 1ndmB1 LYS 443 HD2 0.13 -0.02 -0.08 -0.04 1.69 1.68 1ndmB1 LYS 443 HD3 0.20 -0.00 -0.08 -0.04 1.68 1.75 1ndmB1 LYS 443 HE2 0.04 -0.01 -0.06 -0.04 2.99 2.92 1ndmB1 LYS 443 HE3 0.04 -0.02 -0.06 -0.04 2.99 2.91 1ndmB1 GLY 444 H 0.02 0.29 0.21 -0.55 8.43 8.40 1ndmB1 GLY 444 HA2 0.00 0.02 0.30 -0.51 4.01 3.83 1ndmB1 GLY 444 HA3 0.05 0.03 0.45 -0.51 4.01 4.02 1ndmB1 TYR 445 H -0.18 0.30 0.05 -0.55 8.29 7.91 1ndmB1 TYR 445 HA -0.01 0.45 0.85 -0.75 4.56 5.10 1ndmB1 TYR 445 HB2 -0.54 0.10 0.00 -0.04 3.06 2.58 1ndmB1 TYR 445 HB3 -0.21 -0.08 -0.29 -0.04 2.98 2.36 1ndmB1 TYR 445 HD2 -0.09 0.09 -0.44 -0.04 7.15 6.67 1ndmB1 TYR 445 HE2 -0.06 -0.03 -0.24 -0.04 6.85 6.48 1ndmB1 PHE 446 H 0.28 0.60 0.24 -0.55 8.34 8.90 1ndmB1 PHE 446 HA 0.25 -0.08 0.38 -0.75 4.62 4.41 1ndmB1 PHE 446 HB2 0.12 0.08 -0.20 -0.04 3.15 3.10 1ndmB1 PHE 446 HB3 0.12 0.17 -0.14 -0.04 3.06 3.17 1ndmB1 PHE 446 HD2 0.23 -0.01 -0.42 -0.04 7.28 7.04 1ndmB1 PHE 446 HE2 0.17 0.04 -0.16 -0.04 7.38 7.38 1ndmB1 PHE 446 HZ 0.09 -0.01 -0.13 -0.04 7.32 7.23 1ndmB1 PRO 447 HA -1.35 0.04 0.26 -0.51 4.44 2.89 1ndmB1 PRO 447 HB2 -0.48 0.03 0.12 -0.04 2.28 1.90 1ndmB1 PRO 447 HB3 -1.07 0.01 0.03 -0.04 2.02 0.95 1ndmB1 PRO 447 HG2 -0.20 0.21 -0.12 -0.04 2.03 1.89 1ndmB1 PRO 447 HG3 -0.20 -0.00 0.03 -0.04 2.03 1.81 1ndmB1 PRO 447 HD2 -0.06 0.04 0.41 -0.04 3.68 4.03 1ndmB1 PRO 447 HD3 -0.10 0.06 -0.03 -0.04 3.65 3.55 1ndmB1 GLU 448 H -0.41 0.07 0.08 -0.55 8.60 7.80 1ndmB1 GLU 448 HA 0.06 0.08 0.51 -0.75 4.29 4.19 1ndmB1 GLU 448 HB2 -0.24 0.02 0.03 -0.04 2.09 1.87 1ndmB1 GLU 448 HB3 -0.14 -0.01 0.11 -0.04 1.99 1.91 1ndmB1 GLU 448 HG2 -0.77 0.01 -0.08 -0.04 2.34 1.46 1ndmB1 GLU 448 HG3 -1.25 -0.03 -0.01 -0.04 2.34 1.01 1ndmB1 PRO 449 HA 0.01 -0.00 0.36 -0.51 4.44 4.30 1ndmB1 PRO 449 HB2 -0.03 0.13 0.11 -0.04 2.28 2.44 1ndmB1 PRO 449 HB3 -0.04 -0.01 0.06 -0.04 2.02 1.98 1ndmB1 PRO 449 HG2 -0.05 0.04 -0.13 -0.04 2.03 1.84 1ndmB1 PRO 449 HG3 -0.05 0.03 -0.01 -0.04 2.03 1.97 1ndmB1 PRO 449 HD2 -0.09 0.02 0.34 -0.04 3.68 3.91 1ndmB1 PRO 449 HD3 -0.07 0.13 -0.05 -0.04 3.65 3.61 1ndmB1 VAL 450 H -0.07 0.17 0.19 -0.55 8.24 7.98 1ndmB1 VAL 450 HA -0.09 0.34 1.05 -0.75 4.13 4.68 1ndmB1 VAL 450 HB -0.27 0.05 -0.02 -0.04 2.12 1.84 1ndmB1 VAL 450 HG13 -0.91 -0.02 -0.22 -0.04 0.97 -0.21 1ndmB1 VAL 450 HG23 -0.22 -0.03 -0.15 -0.04 0.95 0.50 1ndmB1 THR 451 H -0.10 0.61 0.34 -0.55 8.28 8.58 1ndmB1 THR 451 HA -0.06 0.17 0.94 -0.75 4.39 4.69 1ndmB1 THR 451 HB -0.05 0.03 0.02 -0.04 4.32 4.28 1ndmB1 THR 451 HG23 -0.05 0.02 -0.16 -0.04 1.22 0.99 1ndmB1 LEU 452 H -0.08 0.23 0.12 -0.55 8.37 8.09 1ndmB1 LEU 452 HA -0.18 0.41 1.18 -0.75 4.35 5.00 1ndmB1 LEU 452 HB2 -0.16 -0.03 -0.12 -0.04 1.64 1.29 1ndmB1 LEU 452 HB3 -0.12 -0.02 0.03 -0.04 1.64 1.49 1ndmB1 LEU 452 HG -0.48 0.07 -0.07 -0.04 1.64 1.12 1ndmB1 LEU 452 HD13 -0.21 -0.01 -0.19 -0.04 0.93 0.48 1ndmB1 LEU 452 HD23 -0.48 -0.01 -0.49 -0.04 0.89 -0.13 1ndmB1 THR 454 H -0.25 0.65 0.38 -0.55 8.28 8.52 1ndmB1 THR 454 HA -0.07 0.24 0.84 -0.75 4.39 4.64 1ndmB1 THR 454 HB 0.00 -0.09 -0.01 -0.04 4.32 4.18 1ndmB1 THR 454 HG23 -0.04 0.03 -0.28 -0.04 1.22 0.89 1ndmB1 TRP 455 H 0.20 0.31 0.17 -0.55 7.97 8.10 1ndmB1 TRP 455 HA -0.00 0.27 1.01 -0.75 4.62 5.15 1ndmB1 TRP 455 HB2 -0.02 0.31 0.16 -0.04 3.23 3.64 1ndmB1 TRP 455 HB3 -0.01 -0.02 -0.03 -0.04 3.23 3.14 1ndmB1 TRP 455 HD1 -0.03 0.06 -0.12 -0.04 7.22 7.09 1ndmB1 TRP 455 HE1 -0.01 -0.00 -0.30 -0.04 10.20 9.84 1ndmB1 TRP 455 HE3 -0.00 -0.03 -0.31 -0.04 7.59 7.22 1ndmB1 TRP 455 HZ2 0.01 0.15 -0.43 -0.04 7.44 7.13 1ndmB1 TRP 455 HZ3 -0.02 0.00 -0.25 -0.04 7.13 6.82 1ndmB1 TRP 455 HH2 -0.02 -0.00 -0.57 -0.04 7.19 6.55 1ndmB1 ASN 460 H 0.22 0.85 0.32 -0.55 8.53 9.37 1ndmB1 ASN 460 HA 0.11 0.04 0.33 -0.75 4.76 4.48 1ndmB1 ASN 460 HB2 0.13 0.02 -0.18 -0.04 2.88 2.81 1ndmB1 ASN 460 HB3 0.09 0.04 0.19 -0.04 2.79 3.07 1ndmB1 ASN 460 HD21 0.11 0.43 0.17 -0.04 7.03 7.70 1ndmB1 ASN 460 HD22 0.08 -0.03 -0.05 -0.04 7.74 7.71 1ndmB1 SER 461 H 0.03 0.13 -0.36 -0.55 8.46 7.72 1ndmB1 SER 461 HA 0.00 0.02 0.12 -0.75 4.49 3.88 1ndmB1 SER 461 HB2 0.03 0.15 -0.10 -0.04 3.95 3.99 1ndmB1 SER 461 HB3 0.01 0.03 0.10 -0.04 3.93 4.02 1ndmB1 GLY 462 H 0.07 0.23 -0.47 -0.55 8.43 7.71 1ndmB1 GLY 462 HA2 0.06 -0.03 0.26 -0.51 4.01 3.79 1ndmB1 GLY 462 HA3 0.03 0.15 0.57 -0.51 4.01 4.25 1ndmB1 SER 463 H 0.06 0.54 -0.32 -0.55 8.46 8.19 1ndmB1 SER 463 HA 0.03 0.05 0.43 -0.75 4.49 4.24 1ndmB1 SER 463 HB2 0.05 0.32 0.18 -0.04 3.95 4.46 1ndmB1 SER 463 HB3 0.04 -0.06 -0.03 -0.04 3.93 3.84 1ndmB1 LEU 464 H 0.10 0.32 -0.32 -0.55 8.37 7.93 1ndmB1 LEU 464 HA 0.02 0.09 0.82 -0.75 4.35 4.53 1ndmB1 LEU 464 HB2 0.07 -0.00 -0.14 -0.04 1.64 1.52 1ndmB1 LEU 464 HB3 0.14 -0.08 -0.02 -0.04 1.64 1.64 1ndmB1 LEU 464 HG -0.13 0.06 -0.19 -0.04 1.64 1.33 1ndmB1 LEU 464 HD13 -0.04 -0.01 -0.02 -0.04 0.93 0.82 1ndmB1 LEU 464 HD23 -0.07 -0.01 -0.12 -0.04 0.89 0.65 1ndmB1 SER 465 H 0.00 0.04 0.10 -0.55 8.46 8.06 1ndmB1 SER 465 HA 0.05 0.18 0.91 -0.75 4.49 4.88 1ndmB1 SER 465 HB2 0.01 -0.02 0.03 -0.04 3.95 3.94 1ndmB1 SER 465 HB3 0.03 0.12 -0.08 -0.04 3.93 3.95 1ndmB1 SER 466 H -0.03 -0.03 0.15 -0.55 8.46 8.01 1ndmB1 SER 466 HA -0.06 0.08 0.57 -0.75 4.49 4.33 1ndmB1 SER 466 HB2 -0.05 0.01 0.12 -0.04 3.95 3.99 1ndmB1 SER 466 HB3 -0.06 0.02 0.07 -0.04 3.93 3.92 1ndmB1 GLY 467 H -0.12 0.12 0.20 -0.55 8.43 8.08 1ndmB1 GLY 467 HA2 -0.19 0.00 0.34 -0.51 4.01 3.66 1ndmB1 GLY 467 HA3 -0.15 0.16 0.47 -0.51 4.01 3.97 1ndmB1 VAL 469 H -0.21 0.16 -0.20 -0.55 8.24 7.44 1ndmB1 VAL 469 HA -0.23 0.33 1.06 -0.75 4.13 4.55 1ndmB1 VAL 469 HB -0.04 0.10 0.06 -0.04 2.12 2.20 1ndmB1 VAL 469 HG13 0.22 -0.02 -0.17 -0.04 0.97 0.95 1ndmB1 VAL 469 HG23 -0.14 0.02 -0.32 -0.04 0.95 0.48 1ndmB1 HIS 470 H 0.01 0.65 0.27 -0.55 8.41 8.80 1ndmB1 HIS 470 HA -0.17 0.15 0.81 -0.75 4.63 4.67 1ndmB1 HIS 470 HB2 -0.02 -0.05 0.13 -0.04 3.26 3.29 1ndmB1 HIS 470 HB3 -0.52 0.01 -0.02 -0.04 3.20 2.62 1ndmB1 HIS 470 HD2 0.02 -0.02 -0.14 -0.04 6.97 6.79 1ndmB1 HIS 470 HE1 -0.03 -0.02 -0.01 -0.04 7.75 7.64 1ndmB1 THR 471 H -0.10 0.25 0.10 -0.55 8.28 7.97 1ndmB1 THR 471 HA 0.05 0.16 1.13 -0.75 4.39 4.97 1ndmB1 THR 471 HB -0.00 -0.01 0.15 -0.04 4.32 4.42 1ndmB1 THR 471 HG23 0.04 0.02 -0.10 -0.04 1.22 1.14 1ndmB1 PHE 472 H 0.23 0.49 0.32 -0.55 8.34 8.82 1ndmB1 PHE 472 HA 0.06 0.13 0.69 -0.75 4.62 4.74 1ndmB1 PHE 472 HB2 0.07 -0.08 0.16 -0.04 3.15 3.26 1ndmB1 PHE 472 HB3 0.05 0.08 0.10 -0.04 3.06 3.25 1ndmB1 PHE 472 HD2 0.05 0.09 -0.04 -0.04 7.28 7.34 1ndmB1 PHE 472 HE2 0.02 -0.01 -0.06 -0.04 7.38 7.28 1ndmB1 PHE 472 HZ -0.03 -0.02 -0.07 -0.04 7.32 7.16 1ndmB1 PRO 473 HA 0.10 0.00 0.48 -0.51 4.44 4.51 1ndmB1 PRO 473 HB2 0.11 0.05 0.02 -0.04 2.28 2.42 1ndmB1 PRO 473 HB3 0.09 0.02 0.14 -0.04 2.02 2.23 1ndmB1 PRO 473 HG2 0.09 0.03 0.10 -0.04 2.03 2.21 1ndmB1 PRO 473 HG3 0.07 0.05 0.13 -0.04 2.03 2.24 1ndmB1 PRO 473 HD2 0.23 0.07 0.21 -0.04 3.68 4.15 1ndmB1 PRO 473 HD3 0.12 0.13 0.29 -0.04 3.65 4.14 1ndmB1 ALA 474 H 0.12 0.03 0.20 -0.55 8.40 8.21 1ndmB1 ALA 474 HA 0.17 0.27 0.71 -0.75 4.34 4.73 1ndmB1 ALA 474 HB3 0.21 -0.04 0.05 -0.04 1.41 1.59 1ndmB1 VAL 475 H 0.11 0.65 0.45 -0.55 8.24 8.89 1ndmB1 VAL 475 HA 0.08 0.16 0.91 -0.75 4.13 4.52 1ndmB1 VAL 475 HB 0.01 -0.01 0.07 -0.04 2.12 2.15 1ndmB1 VAL 475 HG13 0.06 0.04 -0.12 -0.04 0.97 0.90 1ndmB1 VAL 475 HG23 0.01 0.02 -0.14 -0.04 0.95 0.80 1ndmB1 LEU 476 H -0.06 0.15 0.13 -0.55 8.37 8.04 1ndmB1 LEU 476 HA -0.46 0.16 0.58 -0.75 4.35 3.87 1ndmB1 LEU 476 HB2 -0.28 0.01 0.05 -0.04 1.64 1.38 1ndmB1 LEU 476 HB3 -0.16 -0.03 0.10 -0.04 1.64 1.50 1ndmB1 LEU 476 HG -0.26 -0.13 -0.19 -0.04 1.64 1.02 1ndmB1 LEU 476 HD13 -1.03 0.08 -0.43 -0.04 0.93 -0.49 1ndmB1 LEU 476 HD23 -0.17 0.00 -0.05 -0.04 0.89 0.64 1ndmB1 GLN 477 H -0.19 1.25 0.41 -0.55 8.47 9.40 1ndmB1 GLN 477 HA -0.07 0.09 0.89 -0.75 4.36 4.51 1ndmB1 GLN 477 HB2 -0.04 0.01 -0.13 -0.04 2.15 1.94 1ndmB1 GLN 477 HB3 -0.06 0.05 0.03 -0.04 2.02 2.00 1ndmB1 GLN 477 HG2 -0.03 0.01 -0.25 -0.04 2.40 2.09 1ndmB1 GLN 477 HG3 -0.03 -0.02 0.01 -0.04 2.39 2.31 1ndmB1 GLN 477 HE21 0.01 -0.00 -0.06 -0.04 6.97 6.88 1ndmB1 GLN 477 HE22 -0.01 -0.01 -0.05 -0.04 7.69 7.58 1ndmB1 SER 478 H -0.06 0.16 0.10 -0.55 8.46 8.11 1ndmB1 SER 478 HA -0.06 0.02 0.34 -0.75 4.49 4.04 1ndmB1 SER 478 HB2 -0.04 -0.02 -0.02 -0.04 3.95 3.83 1ndmB1 SER 478 HB3 -0.04 0.14 -0.03 -0.04 3.93 3.95 1ndmB1 ASP 481 H -0.11 0.04 -0.29 -0.55 8.40 7.49 1ndmB1 ASP 481 HA -0.16 -0.05 0.23 -0.75 4.63 3.90 1ndmB1 ASP 481 HB2 -0.11 0.31 -0.03 -0.04 2.71 2.84 1ndmB1 ASP 481 HB3 -0.16 -0.07 0.14 -0.04 2.70 2.57 1ndmB1 LEU 482 H -0.14 0.69 -0.52 -0.55 8.37 7.86 1ndmB1 LEU 482 HA -0.03 0.15 0.77 -0.75 4.35 4.49 1ndmB1 LEU 482 HB2 -0.05 0.02 0.02 -0.04 1.64 1.58 1ndmB1 LEU 482 HB3 -0.01 -0.02 -0.07 -0.04 1.64 1.50 1ndmB1 LEU 482 HG -0.06 0.05 -0.23 -0.04 1.64 1.35 1ndmB1 LEU 482 HD13 0.01 0.02 -0.07 -0.04 0.93 0.85 1ndmB1 LEU 482 HD23 -0.01 0.02 -0.15 -0.04 0.89 0.71 1ndmB1 TYR 483 H -0.01 0.72 0.27 -0.55 8.29 8.71 1ndmB1 TYR 483 HA -0.17 0.20 0.87 -0.75 4.56 4.71 1ndmB1 TYR 483 HB2 -1.16 0.07 -0.02 -0.04 3.06 1.91 1ndmB1 TYR 483 HB3 -0.49 -0.02 -0.02 -0.04 2.98 2.41 1ndmB1 TYR 483 HD2 0.03 0.11 -0.15 -0.04 7.15 7.10 1ndmB1 TYR 483 HE2 0.21 0.01 -0.10 -0.04 6.85 6.93 1ndmB1 THR 484 H 0.01 0.53 0.42 -0.55 8.28 8.68 1ndmB1 THR 484 HA 0.08 0.26 0.91 -0.75 4.39 4.88 1ndmB1 THR 484 HB 0.02 -0.02 0.06 -0.04 4.32 4.33 1ndmB1 THR 484 HG23 0.08 0.02 -0.10 -0.04 1.22 1.17 1ndmB1 LEU 485 H 0.19 0.88 0.46 -0.55 8.37 9.35 1ndmB1 LEU 485 HA 0.16 0.15 0.66 -0.75 4.35 4.57 1ndmB1 LEU 485 HB2 0.20 0.05 -0.03 -0.04 1.64 1.81 1ndmB1 LEU 485 HB3 0.28 -0.09 -0.12 -0.04 1.64 1.67 1ndmB1 LEU 485 HG 0.16 0.15 0.05 -0.04 1.64 1.96 1ndmB1 LEU 485 HD13 0.10 -0.03 -0.05 -0.04 0.93 0.90 1ndmB1 LEU 485 HD23 0.06 -0.04 -0.40 -0.04 0.89 0.47 1ndmB1 SER 486 H 0.23 0.34 0.28 -0.55 8.46 8.75 1ndmB1 SER 486 HA 0.14 0.20 0.91 -0.75 4.49 4.99 1ndmB1 SER 486 HB2 0.15 0.05 0.14 -0.04 3.95 4.25 1ndmB1 SER 486 HB3 0.11 -0.01 -0.07 -0.04 3.93 3.91 1ndmB1 SER 487 H 0.25 0.54 0.42 -0.55 8.46 9.12 1ndmB1 SER 487 HA 0.34 0.28 1.04 -0.75 4.49 5.39 1ndmB1 SER 487 HB2 0.16 0.00 -0.05 -0.04 3.95 4.02 1ndmB1 SER 487 HB3 0.20 -0.07 0.00 -0.04 3.93 4.02 1ndmB1 SER 488 H 0.30 0.65 0.41 -0.55 8.46 9.28 1ndmB1 SER 488 HA 0.14 0.27 1.17 -0.75 4.49 5.32 1ndmB1 SER 488 HB2 0.06 0.08 0.09 -0.04 3.95 4.13 1ndmB1 SER 488 HB3 0.23 -0.06 0.01 -0.04 3.93 4.07 1ndmB1 VAL 489 H -0.35 0.58 0.27 -0.55 8.24 8.20 1ndmB1 VAL 489 HA -0.43 0.36 0.90 -0.75 4.13 4.21 1ndmB1 VAL 489 HB -1.99 -0.01 -0.22 -0.04 2.12 -0.15 1ndmB1 VAL 489 HG13 -1.24 -0.03 -0.10 -0.04 0.97 -0.45 1ndmB1 VAL 489 HG23 -0.58 0.02 -0.23 -0.04 0.95 0.12 1ndmB1 THR 490 H -0.24 0.60 0.27 -0.55 8.28 8.36 1ndmB1 THR 490 HA -0.18 0.28 1.24 -0.75 4.39 4.98 1ndmB1 THR 490 HB -0.10 -0.04 0.15 -0.04 4.32 4.28 1ndmB1 THR 490 HG23 -0.06 -0.02 -0.23 -0.04 1.22 0.87 1ndmB1 VAL 491 H -0.12 0.74 0.35 -0.55 8.24 8.66 1ndmB1 VAL 491 HA -0.07 0.15 0.80 -0.75 4.13 4.26 1ndmB1 VAL 491 HB -0.02 -0.07 0.08 -0.04 2.12 2.07 1ndmB1 VAL 491 HG13 -0.12 0.01 -0.29 -0.04 0.97 0.52 1ndmB1 VAL 491 HG23 -0.03 0.04 -0.23 -0.04 0.95 0.69 1ndmB1 THR 492 H -0.01 0.15 0.14 -0.55 8.28 8.01 1ndmB1 THR 492 HA 0.00 0.09 0.58 -0.75 4.39 4.31 1ndmB1 THR 492 HB 0.00 0.04 0.15 -0.04 4.32 4.47 1ndmB1 THR 492 HG23 0.02 -0.02 0.09 -0.04 1.22 1.27 1ndmB1 SER 493 H 0.02 0.45 0.36 -0.55 8.46 8.76 1ndmB1 SER 493 HA 0.09 0.06 0.27 -0.75 4.49 4.16 1ndmB1 SER 493 HB2 0.04 -0.01 0.05 -0.04 3.95 3.99 1ndmB1 SER 493 HB3 0.07 0.02 -0.08 -0.04 3.93 3.89 1ndmB1 SER 494 H 0.04 0.09 -0.18 -0.55 8.46 7.86 1ndmB1 SER 494 HA 0.04 0.12 0.40 -0.75 4.49 4.29 1ndmB1 SER 494 HB2 0.01 0.01 0.09 -0.04 3.95 4.02 1ndmB1 SER 494 HB3 0.02 0.00 0.09 -0.04 3.93 4.00 1ndmB1 THR 496 H 0.07 0.55 -0.47 -0.55 8.28 7.89 1ndmB1 THR 496 HA 0.04 0.11 0.69 -0.75 4.39 4.48 1ndmB1 THR 496 HB 0.04 -0.10 0.04 -0.04 4.32 4.25 1ndmB1 THR 496 HG23 0.08 0.20 -0.12 -0.04 1.22 1.35 1ndmB1 TRP 497 H 0.21 0.51 -0.14 -0.55 7.97 8.01 1ndmB1 TRP 497 HA -0.00 0.13 0.74 -0.75 4.62 4.73 1ndmB1 TRP 497 HB2 -0.02 0.03 -0.18 -0.04 3.23 3.01 1ndmB1 TRP 497 HB3 -0.02 0.02 -0.02 -0.04 3.23 3.18 1ndmB1 TRP 497 HD1 0.01 0.06 -0.06 -0.04 7.22 7.19 1ndmB1 TRP 497 HE1 0.04 0.10 0.03 -0.04 10.20 10.33 1ndmB1 TRP 497 HE3 -0.00 0.02 -0.19 -0.04 7.59 7.38 1ndmB1 TRP 497 HZ2 0.04 -0.11 -0.00 -0.04 7.44 7.32 1ndmB1 TRP 497 HZ3 0.01 0.03 -0.04 -0.04 7.13 7.08 1ndmB1 TRP 497 HH2 0.02 0.00 0.00 -0.04 7.19 7.17 1ndmB1 PRO 498 HA -0.98 0.09 0.18 -0.51 4.44 3.21 1ndmB1 PRO 498 HB2 -0.54 0.03 0.01 -0.04 2.28 1.73 1ndmB1 PRO 498 HB3 -1.65 0.04 0.03 -0.04 2.02 0.40 1ndmB1 PRO 498 HG2 -0.39 0.02 -0.12 -0.04 2.03 1.51 1ndmB1 PRO 498 HG3 -0.58 0.02 0.02 -0.04 2.03 1.45 1ndmB1 PRO 498 HD2 -0.37 0.09 0.17 -0.04 3.68 3.53 1ndmB1 PRO 498 HD3 -0.98 0.11 0.23 -0.04 3.65 2.97 1ndmB1 SER 500 H -0.16 0.16 -0.37 -0.55 8.46 7.55 1ndmB1 SER 500 HA -0.09 -0.01 0.29 -0.75 4.49 3.93 1ndmB1 SER 500 HB2 -0.03 -0.03 -0.04 -0.04 3.95 3.82 1ndmB1 SER 500 HB3 -0.05 -0.02 0.03 -0.04 3.93 3.84 1ndmB1 GLN 501 H 0.02 0.74 -0.16 -0.55 8.47 8.53 1ndmB1 GLN 501 HA 0.02 0.03 0.83 -0.75 4.36 4.50 1ndmB1 GLN 501 HB2 0.06 0.15 0.24 -0.04 2.15 2.56 1ndmB1 GLN 501 HB3 0.05 -0.02 0.09 -0.04 2.02 2.09 1ndmB1 GLN 501 HG2 0.02 -0.02 0.00 -0.04 2.40 2.37 1ndmB1 GLN 501 HG3 0.01 -0.06 -0.22 -0.04 2.39 2.08 1ndmB1 GLN 501 HE21 0.02 -0.05 -0.02 -0.04 6.97 6.88 1ndmB1 GLN 501 HE22 0.01 0.01 -0.03 -0.04 7.69 7.64 1ndmB1 SER 502 H 0.04 0.15 0.02 -0.55 8.46 8.12 1ndmB1 SER 502 HA 0.14 0.05 0.29 -0.75 4.49 4.22 1ndmB1 SER 502 HB2 0.04 0.08 0.10 -0.04 3.95 4.13 1ndmB1 SER 502 HB3 0.08 -0.06 -0.01 -0.04 3.93 3.89 1ndmB1 ILE 503 H 0.31 0.24 0.15 -0.55 8.25 8.41 1ndmB1 ILE 503 HA 0.19 0.11 0.78 -0.75 4.18 4.51 1ndmB1 ILE 503 HB 0.21 -0.04 0.10 -0.04 1.89 2.12 1ndmB1 ILE 503 HG12 0.10 0.07 -0.07 -0.04 1.49 1.55 1ndmB1 ILE 503 HG13 0.30 0.20 -0.36 -0.04 1.21 1.30 1ndmB1 ILE 503 HG23 0.08 -0.02 -0.17 -0.04 0.93 0.78 1ndmB1 ILE 503 HD13 -0.10 -0.02 -0.14 -0.04 0.88 0.58 1ndmB1 THR 504 H 0.23 0.14 0.14 -0.55 8.28 8.25 1ndmB1 THR 504 HA 0.19 0.26 1.09 -0.75 4.39 5.18 1ndmB1 THR 504 HB 0.09 -0.09 0.00 -0.04 4.32 4.28 1ndmB1 THR 504 HG23 0.04 0.03 -0.36 -0.04 1.22 0.89 1ndmB1 CYS 506 H 0.04 0.76 0.27 -0.55 8.50 9.01 1ndmB1 CYS 506 HA -0.68 0.15 0.77 -0.75 4.58 4.07 1ndmB1 CYS 506 HB2 -0.50 0.01 0.03 -0.04 2.97 2.47 1ndmB1 CYS 506 HB3 -0.19 0.02 0.15 -0.04 2.97 2.91 1ndmB1 ASN 507 H -0.36 0.74 0.39 -0.55 8.53 8.74 1ndmB1 ASN 507 HA -0.12 0.35 1.09 -0.75 4.76 5.33 1ndmB1 ASN 507 HB2 -0.11 -0.08 0.03 -0.04 2.88 2.68 1ndmB1 ASN 507 HB3 -0.07 0.07 -0.05 -0.04 2.79 2.69 1ndmB1 ASN 507 HD21 0.00 -0.07 -0.24 -0.04 7.03 6.68 1ndmB1 ASN 507 HD22 -0.04 0.12 -0.20 -0.04 7.74 7.58 1ndmB1 VAL 508 H -0.12 0.69 0.28 -0.55 8.24 8.55 1ndmB1 VAL 508 HA -0.15 0.34 1.18 -0.75 4.13 4.74 1ndmB1 VAL 508 HB -0.15 -0.02 0.00 -0.04 2.12 1.92 1ndmB1 VAL 508 HG13 -0.18 -0.01 -0.28 -0.04 0.97 0.46 1ndmB1 VAL 508 HG23 -0.21 -0.03 -0.31 -0.04 0.95 0.37 1ndmB1 ALA 509 H -0.10 0.65 0.37 -0.55 8.40 8.77 1ndmB1 ALA 509 HA -0.05 0.31 1.23 -0.75 4.34 5.07 1ndmB1 ALA 509 HB3 -0.06 -0.02 0.03 -0.04 1.41 1.32 1ndmB1 HIS 510 H 0.01 0.76 0.25 -0.55 8.41 8.87 1ndmB1 HIS 510 HA -0.15 0.30 0.96 -0.75 4.63 4.99 1ndmB1 HIS 510 HB2 -0.20 0.01 -0.15 -0.04 3.26 2.88 1ndmB1 HIS 510 HB3 -0.09 -0.04 0.14 -0.04 3.20 3.16 1ndmB1 HIS 510 HD2 -0.20 0.23 -0.14 -0.04 6.97 6.81 1ndmB1 HIS 510 HE1 0.07 0.18 -0.18 -0.04 7.75 7.77 1ndmB1 PRO 511 HA -0.12 0.02 0.37 -0.51 4.44 4.21 1ndmB1 PRO 511 HB2 -0.18 0.01 0.12 -0.04 2.28 2.19 1ndmB1 PRO 511 HB3 -0.11 0.03 0.05 -0.04 2.02 1.95 1ndmB1 PRO 511 HG2 -0.09 0.07 0.03 -0.04 2.03 1.99 1ndmB1 PRO 511 HG3 -0.08 -0.00 0.02 -0.04 2.03 1.92 1ndmB1 PRO 511 HD2 -0.13 0.48 0.21 -0.04 3.68 4.20 1ndmB1 PRO 511 HD3 -0.08 0.10 -0.03 -0.04 3.65 3.60 1ndmB1 ALA 512 H -0.46 0.22 -0.13 -0.55 8.40 7.49 1ndmB1 ALA 512 HA -0.17 0.02 0.36 -0.75 4.34 3.79 1ndmB1 ALA 512 HB3 -0.36 0.02 0.03 -0.04 1.41 1.07 1ndmB1 SER 513 H -0.37 0.20 -0.29 -0.55 8.46 7.45 1ndmB1 SER 513 HA -0.01 0.18 0.79 -0.75 4.49 4.70 1ndmB1 SER 513 HB2 0.08 -0.02 0.07 -0.04 3.95 4.05 1ndmB1 SER 513 HB3 0.19 -0.02 -0.13 -0.04 3.93 3.93 1ndmB1 SER 514 H -0.11 0.61 -0.17 -0.55 8.46 8.24 1ndmB1 SER 514 HA -0.05 -0.03 0.31 -0.75 4.49 3.96 1ndmB1 SER 514 HB2 -0.02 0.12 -0.15 -0.04 3.95 3.86 1ndmB1 SER 514 HB3 -0.02 -0.09 0.21 -0.04 3.93 3.99 1ndmB1 THR 515 H -0.01 0.25 -0.10 -0.55 8.28 7.88 1ndmB1 THR 515 HA -0.01 0.22 0.94 -0.75 4.39 4.79 1ndmB1 THR 515 HB -0.00 -0.02 -0.01 -0.04 4.32 4.24 1ndmB1 THR 515 HG23 0.02 0.08 -0.20 -0.04 1.22 1.08 1ndmB1 LYS 516 H -0.02 0.29 0.11 -0.55 8.42 8.24 1ndmB1 LYS 516 HA -0.05 0.38 0.96 -0.75 4.32 4.86 1ndmB1 LYS 516 HB2 -0.03 -0.02 -0.24 -0.04 1.87 1.53 1ndmB1 LYS 516 HB3 -0.03 -0.02 0.04 -0.04 1.79 1.74 1ndmB1 LYS 516 HG2 -0.05 -0.01 -0.26 -0.04 1.46 1.10 1ndmB1 LYS 516 HG3 -0.06 0.00 -0.26 -0.04 1.46 1.10 1ndmB1 LYS 516 HD2 -0.03 -0.00 -0.12 -0.04 1.69 1.50 1ndmB1 LYS 516 HD3 -0.03 -0.01 -0.13 -0.04 1.68 1.47 1ndmB1 LYS 516 HE2 -0.05 -0.00 -0.14 -0.04 2.99 2.76 1ndmB1 LYS 516 HE3 -0.03 0.00 -0.12 -0.04 2.99 2.80 1ndmB1 VAL 517 H -0.07 0.59 0.31 -0.55 8.24 8.52 1ndmB1 VAL 517 HA -0.04 0.22 1.12 -0.75 4.13 4.68 1ndmB1 VAL 517 HB -0.05 0.06 0.06 -0.04 2.12 2.15 1ndmB1 VAL 517 HG13 -0.04 -0.00 -0.13 -0.04 0.97 0.76 1ndmB1 VAL 517 HG23 -0.09 0.01 -0.08 -0.04 0.95 0.76 1ndmB1 ASP 518 H -0.03 0.22 0.22 -0.55 8.40 8.27 1ndmB1 ASP 518 HA -0.05 0.36 1.04 -0.75 4.63 5.22 1ndmB1 ASP 518 HB2 -0.01 -0.00 0.11 -0.04 2.71 2.77 1ndmB1 ASP 518 HB3 0.00 -0.04 -0.05 -0.04 2.70 2.57 1ndmB1 LYS 519 H -0.03 0.64 0.23 -0.55 8.42 8.70 1ndmB1 LYS 519 HA 0.03 0.16 0.88 -0.75 4.32 4.63 1ndmB1 LYS 519 HB2 -0.04 -0.02 -0.10 -0.04 1.87 1.66 1ndmB1 LYS 519 HB3 0.03 -0.05 -0.05 -0.04 1.79 1.68 1ndmB1 LYS 519 HG2 0.01 0.11 -0.14 -0.04 1.46 1.40 1ndmB1 LYS 519 HG3 0.04 -0.00 0.08 -0.04 1.46 1.54 1ndmB1 LYS 519 HD2 -0.01 0.38 -0.02 -0.04 1.69 2.00 1ndmB1 LYS 519 HD3 -0.05 -0.10 -0.26 -0.04 1.68 1.23 1ndmB1 LYS 519 HE2 -0.02 -0.07 0.05 -0.04 2.99 2.92 1ndmB1 LYS 519 HE3 -0.02 0.22 0.13 -0.04 2.99 3.28 1ndmB1 LYS 520 H 0.07 0.18 0.11 -0.55 8.42 8.22 1ndmB1 LYS 520 HA 0.15 0.04 0.71 -0.75 4.32 4.47 1ndmB1 LYS 520 HB2 0.08 -0.05 0.08 -0.04 1.87 1.94 1ndmB1 LYS 520 HB3 0.09 0.00 0.15 -0.04 1.79 1.99 1ndmB1 LYS 520 HG2 0.16 0.24 -0.14 -0.04 1.46 1.68 1ndmB1 LYS 520 HG3 0.15 -0.06 -0.01 -0.04 1.46 1.49 1ndmB1 LYS 520 HD2 0.06 -0.05 -0.02 -0.04 1.69 1.65 1ndmB1 LYS 520 HD3 0.06 -0.01 -0.01 -0.04 1.68 1.68 1ndmB1 LYS 520 HE2 0.05 0.07 -0.02 -0.04 2.99 3.05 1ndmB1 LYS 520 HE3 0.07 -0.07 -0.01 -0.04 2.99 2.95 1ndmB1 ILE 521 H 0.27 0.56 0.33 -0.55 8.25 8.86 1ndmB1 ILE 521 HA 0.21 0.11 0.31 -0.75 4.18 4.06 1ndmB1 ILE 521 HB 0.26 -0.00 0.12 -0.04 1.89 2.23 1ndmB1 ILE 521 HG12 0.33 0.08 0.03 -0.04 1.49 1.89 1ndmB1 ILE 521 HG13 0.22 -0.03 -0.05 -0.04 1.21 1.30 1ndmB1 ILE 521 HG23 -0.08 -0.01 -0.06 -0.04 0.93 0.73 1ndmB1 ILE 521 HD13 0.25 -0.00 -0.06 -0.04 0.88 1.03