============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TYR 27 0.840 -8.853 20.564 73.995 -99.200 -91.000 PHE 29 1.000 -10.774 13.821 73.876 -99.200 -91.000 TYR 32 0.840 -3.993 20.371 72.080 -99.200 -91.000 TRP 33 1.040 -0.618 12.245 72.827 -99.200 -91.000 TRP6 33 1.020 1.264 10.912 73.152 -99.200 -91.000 HIS 35 0.900 0.737 13.446 80.098 -99.200 -91.000 TRP 36 1.040 -6.480 10.261 83.339 -99.200 -91.000 TRP6 36 1.020 -8.358 11.064 84.497 -99.200 -91.000 TRP 47 1.040 2.858 10.783 83.779 -99.200 -91.000 TRP6 47 1.020 3.747 8.734 83.032 -99.200 -91.000 TYR 60 0.840 -1.826 2.135 81.833 -99.200 -91.000 PHE 64 1.000 0.295 5.332 90.607 -99.200 -91.000 TYR 80 0.840 -14.847 7.376 80.108 -99.200 -91.000 TYR 94 0.840 -6.654 9.230 92.164 -99.200 -91.000 TYR 95 0.840 -5.411 17.617 90.474 -99.200 -91.000 TYR 99 0.840 3.199 17.431 77.310 -99.200 -91.000 TYR 101 0.840 3.889 12.693 70.933 -99.200 -91.000 TYR 102 0.840 0.509 14.973 67.810 -99.200 -91.000 TYR 106 0.840 2.601 25.939 76.970 -99.200 -91.000 PHE 107 1.000 2.070 17.658 81.866 -99.200 -91.000 TYR 109 0.840 -6.384 26.395 79.154 -99.200 -91.000 TRP 110 1.040 -2.659 21.429 85.025 -99.200 -91.000 TRP6 110 1.020 -1.857 19.464 86.065 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a6vH1 GLN 301 HA -0.07 -0.03 0.20 -0.75 4.36 3.70 1a6vH1 GLN 301 HB2 -0.01 -0.03 0.07 -0.04 2.15 2.13 1a6vH1 GLN 301 HB3 -0.02 -0.03 0.13 -0.04 2.02 2.05 1a6vH1 GLN 301 HG2 -0.05 0.11 -0.15 -0.04 2.40 2.28 1a6vH1 GLN 301 HG3 -0.01 -0.03 -0.01 -0.04 2.39 2.31 1a6vH1 GLN 301 HE21 -0.02 -0.04 -0.03 -0.04 6.97 6.85 1a6vH1 GLN 301 HE22 -0.03 0.02 0.08 -0.04 7.69 7.72 1a6vH1 VAL 302 H -0.44 0.05 0.12 -0.55 8.24 7.41 1a6vH1 VAL 302 HA -0.15 0.16 0.61 -0.75 4.13 3.99 1a6vH1 VAL 302 HB -1.73 -0.04 0.06 -0.04 2.12 0.36 1a6vH1 VAL 302 HG13 -0.48 -0.02 -0.07 -0.04 0.97 0.36 1a6vH1 VAL 302 HG23 -0.25 0.01 -0.03 -0.04 0.95 0.64 1a6vH1 GLN 303 H -0.05 0.39 0.26 -0.55 8.47 8.52 1a6vH1 GLN 303 HA -0.08 0.10 0.63 -0.75 4.36 4.26 1a6vH1 GLN 303 HB2 -0.02 -0.05 -0.06 -0.04 2.15 1.98 1a6vH1 GLN 303 HB3 -0.01 -0.03 -0.11 -0.04 2.02 1.83 1a6vH1 GLN 303 HG2 -0.08 0.27 -0.71 -0.04 2.40 1.84 1a6vH1 GLN 303 HG3 -0.04 0.02 -0.29 -0.04 2.39 2.04 1a6vH1 GLN 303 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.87 1a6vH1 GLN 303 HE22 -0.01 0.10 0.01 -0.04 7.69 7.75 1a6vH1 LEU 304 H 0.03 0.27 0.06 -0.55 8.37 8.18 1a6vH1 LEU 304 HA 0.02 0.44 0.95 -0.75 4.35 5.01 1a6vH1 LEU 304 HB2 0.04 0.01 -0.20 -0.04 1.64 1.45 1a6vH1 LEU 304 HB3 -0.01 -0.02 -0.18 -0.04 1.64 1.39 1a6vH1 LEU 304 HG 0.02 -0.07 -0.38 -0.04 1.64 1.17 1a6vH1 LEU 304 HD13 -0.06 -0.02 -0.41 -0.04 0.93 0.40 1a6vH1 LEU 304 HD23 0.04 0.02 -0.23 -0.04 0.89 0.68 1a6vH1 GLN 305 H 0.00 0.84 0.29 -0.55 8.47 9.05 1a6vH1 GLN 305 HA 0.04 0.08 0.92 -0.75 4.36 4.65 1a6vH1 GLN 305 HB2 -0.00 -0.02 0.15 -0.04 2.15 2.23 1a6vH1 GLN 305 HB3 0.02 0.02 -0.06 -0.04 2.02 1.96 1a6vH1 GLN 305 HG2 0.02 0.02 -0.06 -0.04 2.40 2.34 1a6vH1 GLN 305 HG3 0.01 -0.06 -0.26 -0.04 2.39 2.03 1a6vH1 GLN 305 HE21 -0.01 0.00 -0.08 -0.04 6.97 6.84 1a6vH1 GLN 305 HE22 0.00 0.00 -0.09 -0.04 7.69 7.56 1a6vH1 GLN 306 H 0.06 0.23 0.26 -0.55 8.47 8.47 1a6vH1 GLN 306 HA 0.10 0.29 0.91 -0.75 4.36 4.90 1a6vH1 GLN 306 HB2 0.09 -0.20 0.08 -0.04 2.15 2.08 1a6vH1 GLN 306 HB3 0.12 0.22 -0.15 -0.04 2.02 2.17 1a6vH1 GLN 306 HG2 0.12 0.28 0.05 -0.04 2.40 2.81 1a6vH1 GLN 306 HG3 0.03 -0.13 -0.29 -0.04 2.39 1.96 1a6vH1 GLN 306 HE21 0.19 0.07 -0.06 -0.04 6.97 7.12 1a6vH1 GLN 306 HE22 0.39 0.12 -0.11 -0.04 7.69 8.04 1a6vH1 PRO 307 HA 0.05 0.01 0.50 -0.51 4.44 4.49 1a6vH1 PRO 307 HB2 0.06 0.09 0.06 -0.04 2.28 2.44 1a6vH1 PRO 307 HB3 0.05 0.01 0.14 -0.04 2.02 2.18 1a6vH1 PRO 307 HG2 0.08 0.03 0.14 -0.04 2.03 2.24 1a6vH1 PRO 307 HG3 0.07 0.01 0.09 -0.04 2.03 2.17 1a6vH1 PRO 307 HD2 0.13 0.17 0.29 -0.04 3.68 4.23 1a6vH1 PRO 307 HD3 0.10 0.17 0.23 -0.04 3.65 4.11 1a6vH1 GLY 308 H 0.04 0.04 0.22 -0.55 8.43 8.19 1a6vH1 GLY 308 HA2 0.04 0.22 0.49 -0.51 4.01 4.25 1a6vH1 GLY 308 HA3 0.03 -0.04 0.40 -0.51 4.01 3.89 1a6vH1 ALA 309 H 0.04 0.09 0.07 -0.55 8.40 8.05 1a6vH1 ALA 309 HA 0.04 0.39 0.70 -0.75 4.34 4.72 1a6vH1 ALA 309 HB3 0.02 -0.01 -0.05 -0.04 1.41 1.33 1a6vH1 GLU 310 H 0.03 0.42 0.25 -0.55 8.60 8.76 1a6vH1 GLU 310 HA 0.02 0.03 0.53 -0.75 4.29 4.12 1a6vH1 GLU 310 HB2 0.04 0.02 0.06 -0.04 2.09 2.17 1a6vH1 GLU 310 HB3 0.02 -0.02 -0.01 -0.04 1.99 1.94 1a6vH1 GLU 310 HG2 0.04 0.04 -0.29 -0.04 2.34 2.09 1a6vH1 GLU 310 HG3 0.01 -0.03 -0.08 -0.04 2.34 2.20 1a6vH1 LEU 311 H 0.02 0.22 0.06 -0.55 8.37 8.12 1a6vH1 LEU 311 HA 0.02 0.35 0.90 -0.75 4.35 4.87 1a6vH1 LEU 311 HB2 0.01 -0.05 -0.03 -0.04 1.64 1.53 1a6vH1 LEU 311 HB3 0.01 -0.02 0.20 -0.04 1.64 1.79 1a6vH1 LEU 311 HG 0.01 0.05 0.06 -0.04 1.64 1.72 1a6vH1 LEU 311 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.87 1a6vH1 LEU 311 HD23 0.01 0.02 -0.16 -0.04 0.89 0.72 1a6vH1 VAL 312 H 0.02 0.31 0.05 -0.55 8.24 8.07 1a6vH1 VAL 312 HA 0.01 0.18 0.99 -0.75 4.13 4.55 1a6vH1 VAL 312 HB 0.01 0.06 -0.10 -0.04 2.12 2.05 1a6vH1 VAL 312 HG13 -0.00 0.02 0.05 -0.04 0.97 1.00 1a6vH1 VAL 312 HG23 0.01 0.01 -0.26 -0.04 0.95 0.67 1a6vH1 LYS 313 H 0.00 0.12 0.15 -0.55 8.42 8.15 1a6vH1 LYS 313 HA 0.01 0.04 0.48 -0.75 4.32 4.10 1a6vH1 LYS 313 HB2 0.00 0.12 0.03 -0.04 1.87 1.98 1a6vH1 LYS 313 HB3 0.00 -0.03 0.11 -0.04 1.79 1.83 1a6vH1 LYS 313 HG2 -0.00 0.00 0.03 -0.04 1.46 1.45 1a6vH1 LYS 313 HG3 0.00 -0.04 0.11 -0.04 1.46 1.48 1a6vH1 LYS 313 HD2 -0.00 -0.13 0.11 -0.04 1.69 1.63 1a6vH1 LYS 313 HD3 -0.00 0.17 -0.11 -0.04 1.68 1.69 1a6vH1 LYS 313 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.96 1a6vH1 LYS 313 HE3 -0.00 -0.02 0.04 -0.04 2.99 2.96 1a6vH1 PRO 314 HA 0.01 0.03 0.37 -0.51 4.44 4.33 1a6vH1 PRO 314 HB2 0.00 0.01 0.06 -0.04 2.28 2.31 1a6vH1 PRO 314 HB3 0.01 0.18 0.10 -0.04 2.02 2.27 1a6vH1 PRO 314 HG2 0.01 0.04 0.10 -0.04 2.03 2.14 1a6vH1 PRO 314 HG3 0.01 0.01 0.10 -0.04 2.03 2.11 1a6vH1 PRO 314 HD2 0.00 0.11 0.18 -0.04 3.68 3.93 1a6vH1 PRO 314 HD3 0.01 0.09 0.27 -0.04 3.65 3.98 1a6vH1 GLY 315 H 0.00 0.92 0.22 -0.55 8.43 9.03 1a6vH1 GLY 315 HA2 -0.00 -0.13 0.03 -0.51 4.01 3.40 1a6vH1 GLY 315 HA3 -0.00 0.03 0.33 -0.51 4.01 3.85 1a6vH1 ALA 316 H -0.00 0.10 -0.12 -0.55 8.40 7.83 1a6vH1 ALA 316 HA -0.01 0.16 1.13 -0.75 4.34 4.86 1a6vH1 ALA 316 HB3 -0.01 0.03 -0.02 -0.04 1.41 1.37 1a6vH1 SER 317 H -0.02 0.12 0.17 -0.55 8.46 8.18 1a6vH1 SER 317 HA -0.04 0.15 0.50 -0.75 4.49 4.34 1a6vH1 SER 317 HB2 -0.05 -0.06 0.10 -0.04 3.95 3.90 1a6vH1 SER 317 HB3 -0.04 0.08 0.27 -0.04 3.93 4.20 1a6vH1 VAL 318 H -0.08 0.38 0.35 -0.55 8.24 8.34 1a6vH1 VAL 318 HA -0.05 0.07 0.71 -0.75 4.13 4.09 1a6vH1 VAL 318 HB -0.03 0.17 -0.24 -0.04 2.12 1.98 1a6vH1 VAL 318 HG13 -0.05 -0.02 -0.12 -0.04 0.97 0.74 1a6vH1 VAL 318 HG23 -0.03 0.03 -0.01 -0.04 0.95 0.90 1a6vH1 LYS 319 H -0.06 0.18 0.16 -0.55 8.42 8.14 1a6vH1 LYS 319 HA -0.13 0.09 0.76 -0.75 4.32 4.29 1a6vH1 LYS 319 HB2 -0.12 -0.02 0.00 -0.04 1.87 1.70 1a6vH1 LYS 319 HB3 -0.09 -0.01 0.08 -0.04 1.79 1.74 1a6vH1 LYS 319 HG2 -0.07 0.07 -0.36 -0.04 1.46 1.06 1a6vH1 LYS 319 HG3 -0.17 -0.04 -0.10 -0.04 1.46 1.11 1a6vH1 LYS 319 HD2 -0.59 -0.01 -0.13 -0.04 1.69 0.92 1a6vH1 LYS 319 HD3 -0.23 -0.01 -0.08 -0.04 1.68 1.32 1a6vH1 LYS 319 HE2 -0.15 -0.00 -0.08 -0.04 2.99 2.71 1a6vH1 LYS 319 HE3 -0.11 0.01 -0.19 -0.04 2.99 2.66 1a6vH1 LEU 320 H -0.17 0.52 0.24 -0.55 8.37 8.42 1a6vH1 LEU 320 HA 0.02 0.14 0.90 -0.75 4.35 4.65 1a6vH1 LEU 320 HB2 -0.44 0.10 0.14 -0.04 1.64 1.40 1a6vH1 LEU 320 HB3 -0.06 0.02 -0.03 -0.04 1.64 1.54 1a6vH1 LEU 320 HG -0.21 0.01 -0.24 -0.04 1.64 1.17 1a6vH1 LEU 320 HD13 -0.13 -0.00 -0.10 -0.04 0.93 0.66 1a6vH1 LEU 320 HD23 0.01 0.03 -0.15 -0.04 0.89 0.74 1a6vH1 SER 321 H 0.17 0.20 0.21 -0.55 8.46 8.49 1a6vH1 SER 321 HA 0.21 0.35 1.02 -0.75 4.49 5.32 1a6vH1 SER 321 HB2 0.07 -0.02 -0.01 -0.04 3.95 3.94 1a6vH1 SER 321 HB3 0.31 -0.03 -0.10 -0.04 3.93 4.07 1a6vH1 CYS 322 H 0.01 0.33 0.20 -0.55 8.50 8.49 1a6vH1 CYS 322 HA 0.07 0.32 0.80 -0.75 4.58 5.02 1a6vH1 CYS 322 HB2 -0.03 0.05 -0.19 -0.04 2.97 2.76 1a6vH1 CYS 322 HB3 0.14 0.00 0.04 -0.04 2.97 3.11 1a6vH1 LYS 323 H -0.01 0.74 0.34 -0.55 8.42 8.93 1a6vH1 LYS 323 HA -0.17 0.24 0.91 -0.75 4.32 4.55 1a6vH1 LYS 323 HB2 -0.07 -0.05 0.06 -0.04 1.87 1.78 1a6vH1 LYS 323 HB3 -0.04 -0.08 0.19 -0.04 1.79 1.82 1a6vH1 LYS 323 HG2 -0.08 -0.06 -0.19 -0.04 1.46 1.10 1a6vH1 LYS 323 HG3 -0.15 0.23 0.09 -0.04 1.46 1.59 1a6vH1 LYS 323 HD2 -0.04 -0.07 -0.01 -0.04 1.69 1.53 1a6vH1 LYS 323 HD3 -0.04 -0.07 -0.03 -0.04 1.68 1.50 1a6vH1 LYS 323 HE2 -0.07 -0.04 0.03 -0.04 2.99 2.87 1a6vH1 LYS 323 HE3 -0.10 0.33 0.08 -0.04 2.99 3.26 1a6vH1 ALA 324 H -0.29 0.62 0.47 -0.55 8.40 8.66 1a6vH1 ALA 324 HA 0.05 0.30 1.01 -0.75 4.34 4.94 1a6vH1 ALA 324 HB3 -0.01 -0.02 0.08 -0.04 1.41 1.41 1a6vH1 SER 325 H 0.08 0.45 0.38 -0.55 8.46 8.83 1a6vH1 SER 325 HA -0.12 0.07 0.62 -0.75 4.49 4.31 1a6vH1 SER 325 HB2 -0.04 -0.05 0.11 -0.04 3.95 3.93 1a6vH1 SER 325 HB3 -0.06 0.13 -0.04 -0.04 3.93 3.91 1a6vH1 GLY 326 H -0.03 0.16 0.19 -0.55 8.43 8.20 1a6vH1 GLY 326 HA2 0.01 0.02 0.38 -0.51 4.01 3.90 1a6vH1 GLY 326 HA3 0.02 0.33 0.65 -0.51 4.01 4.50 1a6vH1 TYR 327 H -0.07 0.17 -0.19 -0.55 8.29 7.65 1a6vH1 TYR 327 HA 0.03 0.14 0.47 -0.75 4.56 4.44 1a6vH1 TYR 327 HB2 0.01 -0.03 0.07 -0.04 3.06 3.07 1a6vH1 TYR 327 HB3 -0.07 0.13 -0.34 -0.04 2.98 2.66 1a6vH1 TYR 327 HD2 -0.01 0.07 -0.20 -0.04 7.15 6.97 1a6vH1 TYR 327 HE2 0.03 0.07 -0.12 -0.04 6.85 6.79 1a6vH1 THR 328 H 0.31 0.20 0.05 -0.55 8.28 8.29 1a6vH1 THR 328 HA -0.03 0.09 0.73 -0.75 4.39 4.43 1a6vH1 THR 328 HB 0.20 0.02 0.14 -0.04 4.32 4.63 1a6vH1 THR 328 HG23 0.07 -0.01 -0.06 -0.04 1.22 1.17 1a6vH1 PHE 329 H -0.06 0.28 0.13 -0.55 8.34 8.13 1a6vH1 PHE 329 HA -0.24 0.06 0.24 -0.75 4.62 3.92 1a6vH1 PHE 329 HB2 -0.20 0.10 0.15 -0.04 3.15 3.17 1a6vH1 PHE 329 HB3 -0.06 -0.10 0.19 -0.04 3.06 3.06 1a6vH1 PHE 329 HD2 -0.01 0.01 0.00 -0.04 7.28 7.24 1a6vH1 PHE 329 HE2 0.00 -0.01 -0.17 -0.04 7.38 7.16 1a6vH1 PHE 329 HZ -0.02 -0.03 -0.36 -0.04 7.32 6.87 1a6vH1 THR 330 H 0.09 0.13 0.01 -0.55 8.28 7.96 1a6vH1 THR 330 HA -0.22 0.05 0.41 -0.75 4.39 3.89 1a6vH1 THR 330 HB 0.02 0.01 0.02 -0.04 4.32 4.33 1a6vH1 THR 330 HG23 -0.01 -0.01 -0.03 -0.04 1.22 1.14 1a6vH1 SER 331 H 0.18 0.34 -0.69 -0.55 8.46 7.74 1a6vH1 SER 331 HA 0.11 0.09 0.67 -0.75 4.49 4.61 1a6vH1 SER 331 HB2 0.13 0.09 -0.02 -0.04 3.95 4.11 1a6vH1 SER 331 HB3 -0.08 -0.04 0.12 -0.04 3.93 3.89 1a6vH1 TYR 332 H 0.32 0.56 0.03 -0.55 8.29 8.65 1a6vH1 TYR 332 HA 0.14 0.02 0.91 -0.75 4.56 4.88 1a6vH1 TYR 332 HB2 0.26 0.08 -0.02 -0.04 3.06 3.34 1a6vH1 TYR 332 HB3 0.12 -0.05 0.03 -0.04 2.98 3.03 1a6vH1 TYR 332 HD2 0.20 0.06 -0.20 -0.04 7.15 7.17 1a6vH1 TYR 332 HE2 0.14 -0.07 -0.04 -0.04 6.85 6.83 1a6vH1 TRP 333 H 0.36 0.62 0.43 -0.55 7.97 8.84 1a6vH1 TRP 333 HA -0.06 0.18 0.80 -0.75 4.62 4.78 1a6vH1 TRP 333 HB2 0.07 0.07 0.22 -0.04 3.23 3.54 1a6vH1 TRP 333 HB3 -0.11 -0.00 0.07 -0.04 3.23 3.14 1a6vH1 TRP 333 HD1 -0.10 0.02 -0.48 -0.04 7.22 6.63 1a6vH1 TRP 333 HE1 -0.22 0.00 -0.05 -0.04 10.20 9.89 1a6vH1 TRP 333 HE3 -0.01 0.00 -0.08 -0.04 7.59 7.46 1a6vH1 TRP 333 HZ2 -0.64 0.00 -0.04 -0.04 7.44 6.72 1a6vH1 TRP 333 HZ3 -0.08 0.01 -0.08 -0.04 7.13 6.94 1a6vH1 TRP 333 HH2 -0.53 0.02 -0.07 -0.04 7.19 6.57 1a6vH1 MET 334 H -0.09 0.47 0.37 -0.55 8.47 8.67 1a6vH1 MET 334 HA 0.02 0.22 0.98 -0.75 4.52 4.98 1a6vH1 MET 334 HB2 0.01 0.02 0.01 -0.04 2.15 2.15 1a6vH1 MET 334 HB3 -0.02 -0.03 0.12 -0.04 2.03 2.05 1a6vH1 MET 334 HG2 -0.07 -0.02 -0.10 -0.04 2.63 2.39 1a6vH1 MET 334 HG3 -0.36 0.08 -0.13 -0.04 2.56 2.11 1a6vH1 MET 334 HE3 -0.23 -0.06 -0.16 -0.04 2.10 1.60 1a6vH1 HIS 335 H 0.03 0.40 0.28 -0.55 8.41 8.57 1a6vH1 HIS 335 HA 0.07 0.27 1.02 -0.75 4.63 5.23 1a6vH1 HIS 335 HB2 0.13 0.05 0.06 -0.04 3.26 3.46 1a6vH1 HIS 335 HB3 0.21 0.02 -0.17 -0.04 3.20 3.21 1a6vH1 HIS 335 HD2 0.31 0.04 -0.24 -0.04 6.97 7.03 1a6vH1 HIS 335 HE1 0.38 0.01 -0.14 -0.04 7.75 7.95 1a6vH1 TRP 336 H 0.10 0.63 0.40 -0.55 7.97 8.56 1a6vH1 TRP 336 HA 0.03 0.42 1.04 -0.75 4.62 5.35 1a6vH1 TRP 336 HB2 -0.20 -0.09 0.11 -0.04 3.23 3.01 1a6vH1 TRP 336 HB3 -0.08 0.05 0.00 -0.04 3.23 3.16 1a6vH1 TRP 336 HD1 -0.15 -0.01 -0.26 -0.04 7.22 6.76 1a6vH1 TRP 336 HE1 -0.05 -0.00 -0.27 -0.04 10.20 9.84 1a6vH1 TRP 336 HE3 0.04 0.04 -0.19 -0.04 7.59 7.44 1a6vH1 TRP 336 HZ2 -0.02 0.07 -0.51 -0.04 7.44 6.93 1a6vH1 TRP 336 HZ3 0.04 0.04 -0.30 -0.04 7.13 6.87 1a6vH1 TRP 336 HH2 0.01 0.07 -0.54 -0.04 7.19 6.69 1a6vH1 VAL 337 H 0.28 0.62 0.32 -0.55 8.24 8.91 1a6vH1 VAL 337 HA 0.14 0.08 1.01 -0.75 4.13 4.61 1a6vH1 VAL 337 HB 0.41 -0.02 -0.03 -0.04 2.12 2.44 1a6vH1 VAL 337 HG13 0.24 0.02 -0.21 -0.04 0.97 0.99 1a6vH1 VAL 337 HG23 0.09 -0.01 -0.32 -0.04 0.95 0.67 1a6vH1 LYS 338 H 0.13 0.78 0.42 -0.55 8.42 9.19 1a6vH1 LYS 338 HA -0.02 0.39 1.07 -0.75 4.32 5.00 1a6vH1 LYS 338 HB2 0.08 -0.08 0.01 -0.04 1.87 1.84 1a6vH1 LYS 338 HB3 0.07 -0.06 0.14 -0.04 1.79 1.90 1a6vH1 LYS 338 HG2 -0.05 0.10 -0.20 -0.04 1.46 1.26 1a6vH1 LYS 338 HG3 -0.35 0.06 0.00 -0.04 1.46 1.12 1a6vH1 LYS 338 HD2 0.25 -0.07 -0.09 -0.04 1.69 1.74 1a6vH1 LYS 338 HD3 0.22 -0.02 -0.14 -0.04 1.68 1.70 1a6vH1 LYS 338 HE2 0.10 0.11 -0.22 -0.04 2.99 2.94 1a6vH1 LYS 338 HE3 0.30 0.02 -0.10 -0.04 2.99 3.16 1a6vH1 GLN 339 H -0.11 0.54 0.39 -0.55 8.47 8.74 1a6vH1 GLN 339 HA 0.06 0.37 0.77 -0.75 4.36 4.81 1a6vH1 GLN 339 HB2 0.33 -0.01 -0.14 -0.04 2.15 2.28 1a6vH1 GLN 339 HB3 0.10 -0.06 0.01 -0.04 2.02 2.03 1a6vH1 GLN 339 HG2 0.04 -0.05 -0.08 -0.04 2.40 2.27 1a6vH1 GLN 339 HG3 0.04 0.01 -0.06 -0.04 2.39 2.34 1a6vH1 GLN 339 HE21 -0.04 0.01 -0.04 -0.04 6.97 6.86 1a6vH1 GLN 339 HE22 -0.03 0.02 -0.03 -0.04 7.69 7.61 1a6vH1 ARG 340 H 0.02 0.07 0.02 -0.55 8.46 8.01 1a6vH1 ARG 340 HA -0.01 0.04 0.44 -0.75 4.34 4.06 1a6vH1 ARG 340 HB2 0.01 0.05 -0.02 -0.04 1.90 1.90 1a6vH1 ARG 340 HB3 -0.02 0.17 0.32 -0.04 1.80 2.22 1a6vH1 ARG 340 HG2 -0.01 0.07 -0.25 -0.04 1.67 1.44 1a6vH1 ARG 340 HG3 0.02 -0.09 -0.19 -0.04 1.67 1.37 1a6vH1 ARG 340 HD2 0.06 -0.09 -0.09 -0.04 3.22 3.06 1a6vH1 ARG 340 HD3 0.03 0.05 -0.05 -0.04 3.22 3.21 1a6vH1 PRO 341 HA 0.00 -0.12 0.32 -0.51 4.44 4.13 1a6vH1 PRO 341 HB2 0.00 0.07 -0.00 -0.04 2.28 2.31 1a6vH1 PRO 341 HB3 -0.00 0.01 0.07 -0.04 2.02 2.06 1a6vH1 PRO 341 HG2 -0.00 0.09 0.07 -0.04 2.03 2.14 1a6vH1 PRO 341 HG3 -0.00 0.05 0.07 -0.04 2.03 2.11 1a6vH1 PRO 341 HD2 -0.00 0.18 0.21 -0.04 3.68 4.02 1a6vH1 PRO 341 HD3 0.00 0.11 0.11 -0.04 3.65 3.84 1a6vH1 GLY 342 H 0.00 0.08 0.11 -0.55 8.43 8.08 1a6vH1 GLY 342 HA2 0.01 0.03 0.34 -0.51 4.01 3.88 1a6vH1 GLY 342 HA3 0.01 0.26 0.79 -0.51 4.01 4.56 1a6vH1 ARG 343 H 0.01 0.03 -0.12 -0.55 8.46 7.82 1a6vH1 ARG 343 HA -0.00 0.06 0.34 -0.75 4.34 3.99 1a6vH1 ARG 343 HB2 0.02 -0.05 -0.06 -0.04 1.90 1.76 1a6vH1 ARG 343 HB3 0.00 0.02 0.16 -0.04 1.80 1.94 1a6vH1 ARG 343 HG2 0.02 -0.01 0.04 -0.04 1.67 1.68 1a6vH1 ARG 343 HG3 0.01 0.29 0.29 -0.04 1.67 2.22 1a6vH1 ARG 343 HD2 0.03 -0.43 -0.15 -0.04 3.22 2.63 1a6vH1 ARG 343 HD3 0.04 0.03 -0.10 -0.04 3.22 3.15 1a6vH1 GLY 344 H 0.03 0.24 -0.18 -0.55 8.43 7.97 1a6vH1 GLY 344 HA2 0.04 0.26 0.29 -0.51 4.01 4.08 1a6vH1 GLY 344 HA3 0.02 -0.13 0.34 -0.51 4.01 3.74 1a6vH1 LEU 345 H 0.02 0.10 -0.30 -0.55 8.37 7.64 1a6vH1 LEU 345 HA 0.08 0.53 0.96 -0.75 4.35 5.17 1a6vH1 LEU 345 HB2 0.02 -0.04 0.08 -0.04 1.64 1.65 1a6vH1 LEU 345 HB3 0.06 0.01 -0.06 -0.04 1.64 1.61 1a6vH1 LEU 345 HG -0.05 -0.00 -0.01 -0.04 1.64 1.54 1a6vH1 LEU 345 HD13 -0.16 -0.00 -0.07 -0.04 0.93 0.66 1a6vH1 LEU 345 HD23 -0.04 -0.02 -0.16 -0.04 0.89 0.63 1a6vH1 GLU 346 H 0.13 0.78 0.40 -0.55 8.60 9.36 1a6vH1 GLU 346 HA 0.19 0.16 0.93 -0.75 4.29 4.82 1a6vH1 GLU 346 HB2 0.22 0.02 -0.07 -0.04 2.09 2.21 1a6vH1 GLU 346 HB3 0.23 -0.01 0.00 -0.04 1.99 2.18 1a6vH1 GLU 346 HG2 0.62 -0.04 -0.09 -0.04 2.34 2.80 1a6vH1 GLU 346 HG3 0.38 0.17 -0.21 -0.04 2.34 2.64 1a6vH1 TRP 347 H 0.38 0.16 0.12 -0.55 7.97 8.08 1a6vH1 TRP 347 HA 0.05 0.08 0.60 -0.75 4.62 4.59 1a6vH1 TRP 347 HB2 0.03 0.03 0.03 -0.04 3.23 3.29 1a6vH1 TRP 347 HB3 0.09 -0.02 0.13 -0.04 3.23 3.39 1a6vH1 TRP 347 HD1 0.01 0.02 -0.11 -0.04 7.22 7.10 1a6vH1 TRP 347 HE1 0.67 -0.00 -0.20 -0.04 10.20 10.63 1a6vH1 TRP 347 HE3 0.14 -0.03 -0.09 -0.04 7.59 7.56 1a6vH1 TRP 347 HZ2 0.19 0.00 -0.12 -0.04 7.44 7.46 1a6vH1 TRP 347 HZ3 0.14 -0.04 -0.27 -0.04 7.13 6.92 1a6vH1 TRP 347 HH2 0.13 -0.01 -0.33 -0.04 7.19 6.94 1a6vH1 ILE 348 H -0.24 0.73 0.49 -0.55 8.25 8.68 1a6vH1 ILE 348 HA -0.65 0.06 0.63 -0.75 4.18 3.47 1a6vH1 ILE 348 HB -0.23 0.03 0.05 -0.04 1.89 1.69 1a6vH1 ILE 348 HG12 -0.56 -0.02 -0.15 -0.04 1.49 0.72 1a6vH1 ILE 348 HG13 -0.07 0.03 -0.32 -0.04 1.21 0.82 1a6vH1 ILE 348 HG23 -0.52 -0.02 -0.02 -0.04 0.93 0.33 1a6vH1 ILE 348 HD13 0.01 0.01 -0.17 -0.04 0.88 0.69 1a6vH1 GLY 349 H -0.77 0.38 0.34 -0.55 8.43 7.84 1a6vH1 GLY 349 HA2 -2.01 0.05 0.39 -0.51 4.01 1.93 1a6vH1 GLY 349 HA3 -0.73 0.09 0.64 -0.51 4.01 3.49 1a6vH1 ARG 350 H -0.27 0.76 0.42 -0.55 8.46 8.82 1a6vH1 ARG 350 HA -0.15 0.33 1.07 -0.75 4.34 4.84 1a6vH1 ARG 350 HB2 -0.20 -0.01 -0.04 -0.04 1.90 1.60 1a6vH1 ARG 350 HB3 0.28 -0.01 0.08 -0.04 1.80 2.11 1a6vH1 ARG 350 HG2 -0.23 -0.03 -0.09 -0.04 1.67 1.29 1a6vH1 ARG 350 HG3 0.22 -0.02 -0.09 -0.04 1.67 1.73 1a6vH1 ARG 350 HD2 -0.56 0.12 -0.69 -0.04 3.22 2.04 1a6vH1 ARG 350 HD3 -1.61 -0.02 -0.28 -0.04 3.22 1.27 1a6vH1 ILE 351 H -0.31 0.58 0.38 -0.55 8.25 8.35 1a6vH1 ILE 351 HA -0.35 0.20 0.77 -0.75 4.18 4.04 1a6vH1 ILE 351 HB -0.15 0.02 -0.21 -0.04 1.89 1.51 1a6vH1 ILE 351 HG12 -0.15 -0.09 -0.42 -0.04 1.49 0.78 1a6vH1 ILE 351 HG13 -0.19 0.13 -0.27 -0.04 1.21 0.83 1a6vH1 ILE 351 HG23 -0.01 0.02 -0.09 -0.04 0.93 0.80 1a6vH1 ILE 351 HD13 -0.05 0.01 -0.37 -0.04 0.88 0.43 1a6vH1 ASP 352 H -0.47 0.74 0.13 -0.55 8.40 8.25 1a6vH1 ASP 352 HA -0.86 0.21 0.87 -0.75 4.63 4.10 1a6vH1 ASP 352 HB2 -2.08 0.03 -0.02 -0.04 2.71 0.60 1a6vH1 ASP 352 HB3 -0.62 0.05 0.16 -0.04 2.70 2.25 1a6vH1 PRO 353 HA -0.15 0.03 0.26 -0.51 4.44 4.08 1a6vH1 PRO 353 HB2 -0.22 0.02 0.13 -0.04 2.28 2.18 1a6vH1 PRO 353 HB3 -0.47 -0.03 -0.01 -0.04 2.02 1.48 1a6vH1 PRO 353 HG2 -0.46 0.29 0.06 -0.04 2.03 1.88 1a6vH1 PRO 353 HG3 -0.45 -0.01 -0.02 -0.04 2.03 1.51 1a6vH1 PRO 353 HD2 -0.18 0.14 0.24 -0.04 3.68 3.85 1a6vH1 PRO 353 HD3 -0.33 0.43 0.21 -0.04 3.65 3.92 1a6vH1 ASN 354 H -0.04 0.13 -0.21 -0.55 8.53 7.86 1a6vH1 ASN 354 HA 0.00 0.05 0.38 -0.75 4.76 4.44 1a6vH1 ASN 354 HB2 0.08 -0.10 0.10 -0.04 2.88 2.91 1a6vH1 ASN 354 HB3 0.05 0.05 -0.03 -0.04 2.79 2.81 1a6vH1 ASN 354 HD21 0.05 0.01 -0.00 -0.04 7.03 7.05 1a6vH1 ASN 354 HD22 0.09 -0.02 0.01 -0.04 7.74 7.77 1a6vH1 SER 355 H -0.04 0.01 -0.05 -0.55 8.46 7.84 1a6vH1 SER 355 HA -0.01 0.10 0.49 -0.75 4.49 4.31 1a6vH1 SER 355 HB2 -0.04 0.03 0.09 -0.04 3.95 3.99 1a6vH1 SER 355 HB3 -0.02 -0.00 0.14 -0.04 3.93 4.00 1a6vH1 GLY 356 H -0.11 0.78 -0.03 -0.55 8.43 8.53 1a6vH1 GLY 356 HA2 -0.06 -0.01 0.19 -0.51 4.01 3.62 1a6vH1 GLY 356 HA3 -0.03 0.14 0.62 -0.51 4.01 4.23 1a6vH1 GLY 357 H -0.10 -0.08 -0.33 -0.55 8.43 7.36 1a6vH1 GLY 357 HA2 -0.05 0.10 0.39 -0.51 4.01 3.94 1a6vH1 GLY 357 HA3 -0.10 0.01 0.23 -0.51 4.01 3.64 1a6vH1 THR 358 H -0.03 0.23 0.23 -0.55 8.28 8.16 1a6vH1 THR 358 HA -0.24 0.14 0.86 -0.75 4.39 4.40 1a6vH1 THR 358 HB -0.44 0.02 0.02 -0.04 4.32 3.89 1a6vH1 THR 358 HG23 -0.21 0.04 -0.10 -0.04 1.22 0.91 1a6vH1 LYS 359 H -0.15 0.49 0.16 -0.55 8.42 8.37 1a6vH1 LYS 359 HA 0.16 0.17 0.81 -0.75 4.32 4.71 1a6vH1 LYS 359 HB2 0.38 -0.08 0.11 -0.04 1.87 2.23 1a6vH1 LYS 359 HB3 0.30 0.06 0.05 -0.04 1.79 2.16 1a6vH1 LYS 359 HG2 0.07 -0.04 -0.12 -0.04 1.46 1.33 1a6vH1 LYS 359 HG3 0.33 -0.00 -0.05 -0.04 1.46 1.69 1a6vH1 LYS 359 HD2 0.12 0.07 -0.10 -0.04 1.69 1.74 1a6vH1 LYS 359 HD3 0.17 -0.01 -0.10 -0.04 1.68 1.69 1a6vH1 LYS 359 HE2 0.20 0.02 -0.02 -0.04 2.99 3.14 1a6vH1 LYS 359 HE3 0.15 0.02 -0.03 -0.04 2.99 3.09 1a6vH1 TYR 360 H 0.34 0.19 0.11 -0.55 8.29 8.39 1a6vH1 TYR 360 HA -0.27 0.15 1.16 -0.75 4.56 4.84 1a6vH1 TYR 360 HB2 0.01 -0.05 -0.10 -0.04 3.06 2.88 1a6vH1 TYR 360 HB3 -0.03 0.14 -0.09 -0.04 2.98 2.96 1a6vH1 TYR 360 HD2 -0.05 -0.03 -0.13 -0.04 7.15 6.90 1a6vH1 TYR 360 HE2 -0.07 0.04 -0.21 -0.04 6.85 6.57 1a6vH1 ASN 361 H -0.16 0.89 0.38 -0.55 8.53 9.10 1a6vH1 ASN 361 HA 0.54 0.02 0.49 -0.75 4.76 5.06 1a6vH1 ASN 361 HB2 0.19 0.12 0.06 -0.04 2.88 3.22 1a6vH1 ASN 361 HB3 0.38 -0.02 0.35 -0.04 2.79 3.47 1a6vH1 ASN 361 HD21 0.45 -0.10 0.07 -0.04 7.03 7.40 1a6vH1 ASN 361 HD22 0.60 0.60 0.22 -0.04 7.74 9.12 1a6vH1 GLU 362 H 0.24 0.20 0.22 -0.55 8.60 8.71 1a6vH1 GLU 362 HA 0.10 0.09 0.27 -0.75 4.29 4.00 1a6vH1 GLU 362 HB2 0.11 -0.01 0.11 -0.04 2.09 2.25 1a6vH1 GLU 362 HB3 0.06 0.03 0.10 -0.04 1.99 2.14 1a6vH1 GLU 362 HG2 0.14 0.07 0.12 -0.04 2.34 2.63 1a6vH1 GLU 362 HG3 0.11 0.01 0.09 -0.04 2.34 2.50 1a6vH1 LYS 363 H 0.15 0.04 -0.56 -0.55 8.42 7.49 1a6vH1 LYS 363 HA -0.08 0.10 0.46 -0.75 4.32 4.04 1a6vH1 LYS 363 HB2 0.01 -0.04 0.06 -0.04 1.87 1.86 1a6vH1 LYS 363 HB3 -0.36 0.05 -0.01 -0.04 1.79 1.43 1a6vH1 LYS 363 HG2 -0.19 0.01 0.06 -0.04 1.46 1.30 1a6vH1 LYS 363 HG3 -0.11 0.01 -0.00 -0.04 1.46 1.31 1a6vH1 LYS 363 HD2 -1.31 0.01 -0.22 -0.04 1.69 0.13 1a6vH1 LYS 363 HD3 -0.39 -0.01 -0.06 -0.04 1.68 1.19 1a6vH1 LYS 363 HE2 -0.26 0.01 -0.08 -0.04 2.99 2.63 1a6vH1 LYS 363 HE3 -0.22 0.01 -0.08 -0.04 2.99 2.67 1a6vH1 PHE 364 H 0.27 0.43 -0.04 -0.55 8.34 8.45 1a6vH1 PHE 364 HA 0.02 0.13 0.65 -0.75 4.62 4.67 1a6vH1 PHE 364 HB2 0.04 0.18 0.20 -0.04 3.15 3.54 1a6vH1 PHE 364 HB3 0.02 -0.09 0.20 -0.04 3.06 3.15 1a6vH1 PHE 364 HD2 0.06 -0.01 0.04 -0.04 7.28 7.32 1a6vH1 PHE 364 HE2 0.12 0.00 -0.09 -0.04 7.38 7.36 1a6vH1 PHE 364 HZ 0.10 0.03 -0.11 -0.04 7.32 7.30 1a6vH1 LYS 365 H 0.03 0.28 -0.55 -0.55 8.42 7.62 1a6vH1 LYS 365 HA -0.16 0.15 0.44 -0.75 4.32 3.99 1a6vH1 LYS 365 HB2 -0.03 0.16 0.09 -0.04 1.87 2.06 1a6vH1 LYS 365 HB3 -0.11 0.01 -0.04 -0.04 1.79 1.61 1a6vH1 LYS 365 HG2 0.02 0.02 -0.25 -0.04 1.46 1.20 1a6vH1 LYS 365 HG3 0.01 -0.03 -0.07 -0.04 1.46 1.33 1a6vH1 LYS 365 HD2 -0.17 -0.09 -0.08 -0.04 1.69 1.31 1a6vH1 LYS 365 HD3 -0.17 0.00 -0.03 -0.04 1.68 1.45 1a6vH1 LYS 365 HE2 -0.46 0.03 0.05 -0.04 2.99 2.56 1a6vH1 LYS 365 HE3 -1.52 0.05 0.01 -0.04 2.99 1.49 1a6vH1 SER 366 H -0.05 0.18 -0.07 -0.55 8.46 7.97 1a6vH1 SER 366 HA -0.07 0.14 0.51 -0.75 4.49 4.32 1a6vH1 SER 366 HB2 -0.04 0.01 0.17 -0.04 3.95 4.05 1a6vH1 SER 366 HB3 -0.05 -0.01 0.08 -0.04 3.93 3.92 1a6vH1 LYS 367 H -0.02 0.28 -1.12 -0.55 8.42 7.01 1a6vH1 LYS 367 HA -0.01 0.06 0.93 -0.75 4.32 4.55 1a6vH1 LYS 367 HB2 0.12 0.22 0.13 -0.04 1.87 2.31 1a6vH1 LYS 367 HB3 0.08 -0.06 -0.03 -0.04 1.79 1.74 1a6vH1 LYS 367 HG2 -0.01 -0.03 -0.38 -0.04 1.46 1.00 1a6vH1 LYS 367 HG3 0.01 0.05 -0.05 -0.04 1.46 1.43 1a6vH1 LYS 367 HD2 -0.00 0.02 -0.05 -0.04 1.69 1.61 1a6vH1 LYS 367 HD3 0.08 -0.03 -0.06 -0.04 1.68 1.63 1a6vH1 LYS 367 HE2 0.01 -0.09 -0.04 -0.04 2.99 2.83 1a6vH1 LYS 367 HE3 -0.00 0.09 -0.01 -0.04 2.99 3.03 1a6vH1 ALA 368 H 0.08 0.41 0.22 -0.55 8.40 8.56 1a6vH1 ALA 368 HA -0.06 0.39 0.74 -0.75 4.34 4.66 1a6vH1 ALA 368 HB3 0.00 -0.02 0.06 -0.04 1.41 1.41 1a6vH1 THR 369 H -0.08 0.46 0.27 -0.55 8.28 8.38 1a6vH1 THR 369 HA 0.16 0.14 0.76 -0.75 4.39 4.69 1a6vH1 THR 369 HB -0.05 -0.10 0.06 -0.04 4.32 4.18 1a6vH1 THR 369 HG23 -0.02 -0.00 -0.17 -0.04 1.22 1.00 1a6vH1 LEU 370 H 0.16 0.20 0.10 -0.55 8.37 8.28 1a6vH1 LEU 370 HA -0.14 0.27 0.81 -0.75 4.35 4.54 1a6vH1 LEU 370 HB2 -0.27 -0.01 0.02 -0.04 1.64 1.34 1a6vH1 LEU 370 HB3 -0.15 0.05 -0.03 -0.04 1.64 1.47 1a6vH1 LEU 370 HG -0.60 -0.05 -0.17 -0.04 1.64 0.78 1a6vH1 LEU 370 HD13 -0.42 0.00 -0.29 -0.04 0.93 0.19 1a6vH1 LEU 370 HD23 -0.42 0.01 -0.15 -0.04 0.89 0.28 1a6vH1 THR 371 H 0.03 0.52 0.23 -0.55 8.28 8.51 1a6vH1 THR 371 HA 0.04 0.16 0.54 -0.75 4.39 4.37 1a6vH1 THR 371 HB 0.09 0.02 0.12 -0.04 4.32 4.52 1a6vH1 THR 371 HG23 0.01 0.01 -0.16 -0.04 1.22 1.03 1a6vH1 VAL 372 H 0.11 0.29 0.22 -0.55 8.24 8.32 1a6vH1 VAL 372 HA 0.12 0.23 0.95 -0.75 4.13 4.67 1a6vH1 VAL 372 HB 0.21 -0.04 0.04 -0.04 2.12 2.28 1a6vH1 VAL 372 HG13 0.07 -0.03 -0.24 -0.04 0.97 0.73 1a6vH1 VAL 372 HG23 0.04 -0.03 -0.12 -0.04 0.95 0.80 1a6vH1 ASP 373 H 0.11 0.55 0.16 -0.55 8.40 8.67 1a6vH1 ASP 373 HA 0.13 0.14 0.75 -0.75 4.63 4.90 1a6vH1 ASP 373 HB2 0.41 0.08 -0.08 -0.04 2.71 3.08 1a6vH1 ASP 373 HB3 0.09 -0.07 0.20 -0.04 2.70 2.88 1a6vH1 LYS 374 H 0.11 0.24 0.04 -0.55 8.42 8.26 1a6vH1 LYS 374 HA 0.28 0.01 0.35 -0.75 4.32 4.21 1a6vH1 LYS 374 HB2 0.08 0.04 0.14 -0.04 1.87 2.09 1a6vH1 LYS 374 HB3 0.08 0.03 -0.07 -0.04 1.79 1.80 1a6vH1 LYS 374 HG2 0.09 -0.04 0.01 -0.04 1.46 1.47 1a6vH1 LYS 374 HG3 0.12 -0.05 0.01 -0.04 1.46 1.49 1a6vH1 LYS 374 HD2 0.04 -0.01 0.02 -0.04 1.69 1.69 1a6vH1 LYS 374 HD3 0.03 0.06 -0.04 -0.04 1.68 1.69 1a6vH1 LYS 374 HE2 0.03 0.21 0.03 -0.04 2.99 3.23 1a6vH1 LYS 374 HE3 0.07 -0.15 0.04 -0.04 2.99 2.91 1a6vH1 PRO 375 HA 0.02 0.14 0.53 -0.51 4.44 4.61 1a6vH1 PRO 375 HB2 0.02 0.06 -0.05 -0.04 2.28 2.26 1a6vH1 PRO 375 HB3 0.02 0.05 0.08 -0.04 2.02 2.13 1a6vH1 PRO 375 HG2 0.03 0.07 0.04 -0.04 2.03 2.13 1a6vH1 PRO 375 HG3 0.03 0.06 0.05 -0.04 2.03 2.14 1a6vH1 PRO 375 HD2 0.06 0.03 -0.14 -0.04 3.68 3.59 1a6vH1 PRO 375 HD3 0.06 0.06 0.15 -0.04 3.65 3.88 1a6vH1 SER 376 H -0.00 0.15 -0.19 -0.55 8.46 7.87 1a6vH1 SER 376 HA -0.06 0.21 0.74 -0.75 4.49 4.62 1a6vH1 SER 376 HB2 -0.05 0.03 0.08 -0.04 3.95 3.97 1a6vH1 SER 376 HB3 -0.01 0.01 0.03 -0.04 3.93 3.92 1a6vH1 SER 377 H -0.14 0.19 -0.33 -0.55 8.46 7.63 1a6vH1 SER 377 HA -1.02 -0.01 0.32 -0.75 4.49 3.02 1a6vH1 SER 377 HB2 -0.37 0.25 0.11 -0.04 3.95 3.90 1a6vH1 SER 377 HB3 -0.86 -0.10 0.34 -0.04 3.93 3.27 1a6vH1 THR 378 H -0.24 0.34 0.04 -0.55 8.28 7.87 1a6vH1 THR 378 HA -0.30 0.35 1.09 -0.75 4.39 4.78 1a6vH1 THR 378 HB -0.35 -0.08 -0.05 -0.04 4.32 3.80 1a6vH1 THR 378 HG23 -0.30 0.01 -0.23 -0.04 1.22 0.66 1a6vH1 ALA 379 H -0.06 0.60 0.29 -0.55 8.40 8.69 1a6vH1 ALA 379 HA 0.07 0.07 0.82 -0.75 4.34 4.55 1a6vH1 ALA 379 HB3 0.30 0.01 0.04 -0.04 1.41 1.72 1a6vH1 TYR 380 H 0.14 0.85 0.48 -0.55 8.29 9.21 1a6vH1 TYR 380 HA 0.03 0.39 1.15 -0.75 4.56 5.38 1a6vH1 TYR 380 HB2 -0.03 -0.07 -0.06 -0.04 3.06 2.85 1a6vH1 TYR 380 HB3 -0.09 -0.04 0.05 -0.04 2.98 2.86 1a6vH1 TYR 380 HD2 0.02 0.05 -0.32 -0.04 7.15 6.86 1a6vH1 TYR 380 HE2 0.02 -0.02 -0.21 -0.04 6.85 6.60 1a6vH1 MET 381 H -0.21 0.47 0.25 -0.55 8.47 8.44 1a6vH1 MET 381 HA -0.42 0.25 0.68 -0.75 4.52 4.28 1a6vH1 MET 381 HB2 -1.75 0.03 -0.09 -0.04 2.15 0.30 1a6vH1 MET 381 HB3 -1.67 -0.02 -0.04 -0.04 2.03 0.26 1a6vH1 MET 381 HG2 -0.58 0.03 -0.38 -0.04 2.63 1.67 1a6vH1 MET 381 HG3 -0.49 -0.02 -0.09 -0.04 2.56 1.91 1a6vH1 MET 381 HE3 -0.49 0.00 -0.13 -0.04 2.10 1.44 1a6vH1 GLN 382 H -0.19 0.72 0.38 -0.55 8.47 8.83 1a6vH1 GLN 382 HA -0.17 0.25 0.96 -0.75 4.36 4.65 1a6vH1 GLN 382 HB2 -0.12 -0.03 0.04 -0.04 2.15 2.01 1a6vH1 GLN 382 HB3 -0.10 -0.04 0.07 -0.04 2.02 1.91 1a6vH1 GLN 382 HG2 -0.09 0.03 -0.23 -0.04 2.40 2.07 1a6vH1 GLN 382 HG3 -0.10 -0.01 -0.16 -0.04 2.39 2.08 1a6vH1 GLN 382 HE21 -0.05 -0.01 -0.09 -0.04 6.97 6.77 1a6vH1 GLN 382 HE22 -0.06 0.04 -0.14 -0.04 7.69 7.49 1a6vH1 LEU 383 H -0.13 0.43 0.23 -0.55 8.37 8.36 1a6vH1 LEU 383 HA -0.10 0.10 0.53 -0.75 4.35 4.13 1a6vH1 LEU 383 HB2 -0.16 0.05 0.09 -0.04 1.64 1.58 1a6vH1 LEU 383 HB3 -0.10 -0.08 -0.10 -0.04 1.64 1.31 1a6vH1 LEU 383 HG -0.33 0.06 -0.52 -0.04 1.64 0.81 1a6vH1 LEU 383 HD13 -0.62 0.00 -0.13 -0.04 0.93 0.14 1a6vH1 LEU 383 HD23 -0.15 -0.01 -0.09 -0.04 0.89 0.60 1a6vH1 SER 384 H -0.04 0.45 0.03 -0.55 8.46 8.35 1a6vH1 SER 384 HA -0.04 0.07 0.55 -0.75 4.49 4.31 1a6vH1 SER 384 HB2 -0.03 0.00 0.04 -0.04 3.95 3.92 1a6vH1 SER 384 HB3 -0.04 0.11 0.08 -0.04 3.93 4.04 1a6vH1 SER 385 H -0.02 0.20 0.00 -0.55 8.46 8.09 1a6vH1 SER 385 HA -0.01 0.20 0.66 -0.75 4.49 4.58 1a6vH1 SER 385 HB2 -0.02 0.05 -0.02 -0.04 3.95 3.93 1a6vH1 SER 385 HB3 -0.01 -0.01 0.16 -0.04 3.93 4.03 1a6vH1 LEU 386 H -0.01 0.35 -0.34 -0.55 8.37 7.82 1a6vH1 LEU 386 HA 0.02 -0.05 0.34 -0.75 4.35 3.91 1a6vH1 LEU 386 HB2 0.01 -0.08 0.06 -0.04 1.64 1.58 1a6vH1 LEU 386 HB3 0.03 -0.05 -0.04 -0.04 1.64 1.53 1a6vH1 LEU 386 HG -0.02 0.19 -0.37 -0.04 1.64 1.40 1a6vH1 LEU 386 HD13 0.01 0.01 -0.12 -0.04 0.93 0.78 1a6vH1 LEU 386 HD23 -0.02 -0.03 -0.22 -0.04 0.89 0.58 1a6vH1 THR 387 H 0.02 0.25 0.39 -0.55 8.28 8.39 1a6vH1 THR 387 HA 0.01 0.09 0.44 -0.75 4.39 4.17 1a6vH1 THR 387 HB 0.01 0.04 0.02 -0.04 4.32 4.35 1a6vH1 THR 387 HG23 -0.00 0.06 0.06 -0.04 1.22 1.29 1a6vH1 SER 388 H 0.03 -0.19 -0.09 -0.55 8.46 7.67 1a6vH1 SER 388 HA 0.03 -0.05 0.12 -0.75 4.49 3.84 1a6vH1 SER 388 HB2 0.02 0.06 0.17 -0.04 3.95 4.15 1a6vH1 SER 388 HB3 0.02 0.08 0.32 -0.04 3.93 4.30 1a6vH1 GLU 389 H 0.06 -0.15 0.15 -0.55 8.60 8.11 1a6vH1 GLU 389 HA 0.03 0.33 0.92 -0.75 4.29 4.82 1a6vH1 GLU 389 HB2 0.08 -0.03 0.08 -0.04 2.09 2.17 1a6vH1 GLU 389 HB3 0.05 0.11 0.04 -0.04 1.99 2.15 1a6vH1 GLU 389 HG2 0.02 0.05 -0.20 -0.04 2.34 2.18 1a6vH1 GLU 389 HG3 0.03 -0.09 0.01 -0.04 2.34 2.25 1a6vH1 ASP 390 H 0.09 -0.31 0.18 -0.55 8.40 7.81 1a6vH1 ASP 390 HA 0.21 0.10 0.22 -0.75 4.63 4.40 1a6vH1 ASP 390 HB2 0.11 -0.00 -0.01 -0.04 2.71 2.76 1a6vH1 ASP 390 HB3 0.22 0.12 0.04 -0.04 2.70 3.05 1a6vH1 SER 391 H 0.05 0.07 -0.78 -0.55 8.46 7.25 1a6vH1 SER 391 HA 0.04 0.40 0.58 -0.75 4.49 4.75 1a6vH1 SER 391 HB2 0.02 0.08 0.17 -0.04 3.95 4.17 1a6vH1 SER 391 HB3 0.01 0.02 0.17 -0.04 3.93 4.10 1a6vH1 ALA 392 H -0.05 0.43 0.70 -0.55 8.40 8.93 1a6vH1 ALA 392 HA -0.12 -0.00 0.67 -0.75 4.34 4.14 1a6vH1 ALA 392 HB3 -0.26 0.10 -0.05 -0.04 1.41 1.16 1a6vH1 VAL 393 H -0.25 0.43 0.35 -0.55 8.24 8.22 1a6vH1 VAL 393 HA -0.23 0.16 0.83 -0.75 4.13 4.14 1a6vH1 VAL 393 HB -0.30 -0.09 -0.00 -0.04 2.12 1.68 1a6vH1 VAL 393 HG13 -0.54 0.02 -0.22 -0.04 0.97 0.19 1a6vH1 VAL 393 HG23 -0.07 0.01 -0.06 -0.04 0.95 0.79 1a6vH1 TYR 394 H -0.14 0.57 0.22 -0.55 8.29 8.39 1a6vH1 TYR 394 HA 0.04 0.26 1.02 -0.75 4.56 5.13 1a6vH1 TYR 394 HB2 0.05 0.12 0.17 -0.04 3.06 3.37 1a6vH1 TYR 394 HB3 0.20 -0.04 0.02 -0.04 2.98 3.12 1a6vH1 TYR 394 HD2 0.01 0.05 -0.08 -0.04 7.15 7.09 1a6vH1 TYR 394 HE2 -0.01 -0.03 -0.05 -0.04 6.85 6.71 1a6vH1 TYR 395 H 0.30 0.81 0.34 -0.55 8.29 9.19 1a6vH1 TYR 395 HA 0.15 0.12 1.05 -0.75 4.56 5.13 1a6vH1 TYR 395 HB2 0.30 -0.08 -0.04 -0.04 3.06 3.20 1a6vH1 TYR 395 HB3 0.35 0.08 -0.11 -0.04 2.98 3.26 1a6vH1 TYR 395 HD2 0.18 0.04 -0.23 -0.04 7.15 7.10 1a6vH1 TYR 395 HE2 0.02 0.08 -0.23 -0.04 6.85 6.67 1a6vH1 CYS 396 H 0.02 0.18 0.23 -0.55 8.50 8.38 1a6vH1 CYS 396 HA -0.94 0.31 0.85 -0.75 4.58 4.04 1a6vH1 CYS 396 HB2 -0.96 0.03 0.04 -0.04 2.97 2.04 1a6vH1 CYS 396 HB3 -1.60 0.04 -0.12 -0.04 2.97 1.25 1a6vH1 ALA 397 H -0.37 0.44 0.29 -0.55 8.40 8.21 1a6vH1 ALA 397 HA -0.40 0.14 0.74 -0.75 4.34 4.06 1a6vH1 ALA 397 HB3 -1.45 0.01 -0.10 -0.04 1.41 -0.16 1a6vH1 ARG 398 H -0.24 0.83 0.29 -0.55 8.46 8.79 1a6vH1 ARG 398 HA 0.03 0.20 0.65 -0.75 4.34 4.47 1a6vH1 ARG 398 HB2 -0.13 0.06 0.11 -0.04 1.90 1.90 1a6vH1 ARG 398 HB3 -0.08 -0.26 0.16 -0.04 1.80 1.57 1a6vH1 ARG 398 HG2 -0.22 -0.07 -0.14 -0.04 1.67 1.20 1a6vH1 ARG 398 HG3 -0.17 0.10 0.01 -0.04 1.67 1.57 1a6vH1 ARG 398 HD2 -1.51 0.03 -0.09 -0.04 3.22 1.61 1a6vH1 ARG 398 HD3 -0.86 0.03 -0.07 -0.04 3.22 2.28 1a6vH1 TYR 399 H 0.25 0.57 0.32 -0.55 8.29 8.87 1a6vH1 TYR 399 HA -0.07 0.30 0.99 -0.75 4.56 5.03 1a6vH1 TYR 399 HB2 -0.04 0.07 -0.24 -0.04 3.06 2.81 1a6vH1 TYR 399 HB3 0.30 -0.07 -0.07 -0.04 2.98 3.11 1a6vH1 TYR 399 HD2 -0.23 0.07 -0.36 -0.04 7.15 6.59 1a6vH1 TYR 399 HE2 -0.21 0.06 -0.51 -0.04 6.85 6.14 1a6vH1 ASP 400 H -0.48 0.34 0.14 -0.55 8.40 7.85 1a6vH1 ASP 400 HA -0.16 0.12 0.47 -0.75 4.63 4.31 1a6vH1 ASP 400 HB2 -0.44 -0.16 0.28 -0.04 2.71 2.34 1a6vH1 ASP 400 HB3 -0.21 0.04 0.08 -0.04 2.70 2.56 1a6vH1 TYR 401 H -0.48 0.34 0.37 -0.55 8.29 7.97 1a6vH1 TYR 401 HA -0.75 0.07 0.32 -0.75 4.56 3.45 1a6vH1 TYR 401 HB2 -2.10 -0.00 0.10 -0.04 3.06 1.02 1a6vH1 TYR 401 HB3 -2.07 0.02 0.09 -0.04 2.98 0.98 1a6vH1 TYR 401 HD2 -1.45 -0.00 -0.08 -0.04 7.15 5.57 1a6vH1 TYR 401 HE2 -0.19 0.01 -0.03 -0.04 6.85 6.59 1a6vH1 TYR 402 H -0.55 0.08 -0.18 -0.55 8.29 7.08 1a6vH1 TYR 402 HA -0.37 0.18 0.69 -0.75 4.56 4.31 1a6vH1 TYR 402 HB2 -0.27 0.03 0.17 -0.04 3.06 2.95 1a6vH1 TYR 402 HB3 -0.19 0.02 0.18 -0.04 2.98 2.95 1a6vH1 TYR 402 HD2 -0.18 0.17 0.04 -0.04 7.15 7.14 1a6vH1 TYR 402 HE2 0.10 0.03 -0.05 -0.04 6.85 6.89 1a6vH1 GLY 403 H -0.39 0.37 -0.43 -0.55 8.43 7.44 1a6vH1 GLY 403 HA2 -0.17 0.24 0.73 -0.51 4.01 4.30 1a6vH1 GLY 403 HA3 -0.22 -0.14 0.35 -0.51 4.01 3.49 1a6vH1 SER 404 H -0.27 0.12 0.15 -0.55 8.46 7.91 1a6vH1 SER 404 HA -0.28 0.25 0.75 -0.75 4.49 4.46 1a6vH1 SER 404 HB2 -0.28 0.01 0.10 -0.04 3.95 3.73 1a6vH1 SER 404 HB3 -0.97 -0.05 0.05 -0.04 3.93 2.91 1a6vH1 SER 405 H -0.39 0.03 -0.36 -0.55 8.46 7.20 1a6vH1 SER 405 HA -0.49 0.01 0.22 -0.75 4.49 3.48 1a6vH1 SER 405 HB2 -0.10 0.00 0.00 -0.04 3.95 3.81 1a6vH1 SER 405 HB3 0.04 -0.02 0.06 -0.04 3.93 3.97 1a6vH1 TYR 406 H -0.15 0.01 0.00 -0.55 8.29 7.61 1a6vH1 TYR 406 HA 0.16 0.32 1.06 -0.75 4.56 5.34 1a6vH1 TYR 406 HB2 0.10 0.02 -0.15 -0.04 3.06 3.00 1a6vH1 TYR 406 HB3 0.07 0.14 -0.06 -0.04 2.98 3.09 1a6vH1 TYR 406 HD2 -0.00 -0.04 -0.08 -0.04 7.15 6.99 1a6vH1 TYR 406 HE2 -0.01 -0.01 -0.03 -0.04 6.85 6.77 1a6vH1 PHE 407 H 0.44 0.25 0.00 -0.55 8.34 8.48 1a6vH1 PHE 407 HA 0.10 0.45 0.69 -0.75 4.62 5.10 1a6vH1 PHE 407 HB2 0.26 -0.01 0.14 -0.04 3.15 3.50 1a6vH1 PHE 407 HB3 -0.13 0.03 0.01 -0.04 3.06 2.92 1a6vH1 PHE 407 HD2 -0.15 0.04 -0.17 -0.04 7.28 6.95 1a6vH1 PHE 407 HE2 -0.65 -0.00 -0.15 -0.04 7.38 6.53 1a6vH1 PHE 407 HZ -0.82 -0.02 -0.15 -0.04 7.32 6.29 1a6vH1 ASP 408 H 0.08 0.23 -0.17 -0.55 8.40 7.99 1a6vH1 ASP 408 HA -0.18 0.13 0.58 -0.75 4.63 4.41 1a6vH1 ASP 408 HB2 -0.49 0.04 -0.03 -0.04 2.71 2.19 1a6vH1 ASP 408 HB3 -0.52 -0.02 -0.03 -0.04 2.70 2.09 1a6vH1 TYR 409 H -0.02 0.04 0.08 -0.55 8.29 7.84 1a6vH1 TYR 409 HA 0.07 0.20 0.87 -0.75 4.56 4.95 1a6vH1 TYR 409 HB2 -0.20 -0.09 0.07 -0.04 3.06 2.80 1a6vH1 TYR 409 HB3 -0.08 0.05 -0.10 -0.04 2.98 2.80 1a6vH1 TYR 409 HD2 -0.10 -0.01 -0.01 -0.04 7.15 6.99 1a6vH1 TYR 409 HE2 -0.04 0.02 -0.00 -0.04 6.85 6.78 1a6vH1 TRP 410 H 0.37 0.25 0.20 -0.55 7.97 8.24 1a6vH1 TRP 410 HA 0.02 0.09 1.09 -0.75 4.62 5.07 1a6vH1 TRP 410 HB2 -0.05 -0.02 0.02 -0.04 3.23 3.15 1a6vH1 TRP 410 HB3 -0.08 0.15 0.03 -0.04 3.23 3.29 1a6vH1 TRP 410 HD1 -0.07 0.14 -0.29 -0.04 7.22 6.96 1a6vH1 TRP 410 HE1 -0.01 0.23 -0.07 -0.04 10.20 10.31 1a6vH1 TRP 410 HE3 -0.25 0.07 -0.08 -0.04 7.59 7.29 1a6vH1 TRP 410 HZ2 -0.34 -0.02 -0.08 -0.04 7.44 6.95 1a6vH1 TRP 410 HZ3 -0.20 -0.05 -0.18 -0.04 7.13 6.65 1a6vH1 TRP 410 HH2 -0.35 -0.04 -0.14 -0.04 7.19 6.62 1a6vH1 GLY 411 H 0.20 0.61 0.38 -0.55 8.43 9.08 1a6vH1 GLY 411 HA2 0.12 0.31 0.69 -0.51 4.01 4.62 1a6vH1 GLY 411 HA3 0.11 -0.07 0.34 -0.51 4.01 3.88 1a6vH1 GLN 412 H 0.12 0.19 0.27 -0.55 8.47 8.51 1a6vH1 GLN 412 HA 0.18 0.09 0.38 -0.75 4.36 4.26 1a6vH1 GLN 412 HB2 0.09 0.12 0.11 -0.04 2.15 2.43 1a6vH1 GLN 412 HB3 0.09 -0.01 0.18 -0.04 2.02 2.25 1a6vH1 GLN 412 HG2 0.07 -0.01 0.10 -0.04 2.40 2.51 1a6vH1 GLN 412 HG3 0.09 0.00 0.13 -0.04 2.39 2.58 1a6vH1 GLN 412 HE21 0.04 -0.06 0.08 -0.04 6.97 7.00 1a6vH1 GLN 412 HE22 0.05 -0.01 0.07 -0.04 7.69 7.76 1a6vH1 GLY 413 H 0.18 -0.11 -0.36 -0.55 8.43 7.60 1a6vH1 GLY 413 HA2 -0.03 0.08 0.40 -0.51 4.01 3.95 1a6vH1 GLY 413 HA3 -0.25 0.06 0.46 -0.51 4.01 3.77 1a6vH1 THR 414 H 0.03 0.67 0.31 -0.55 8.28 8.73 1a6vH1 THR 414 HA 0.06 0.38 0.81 -0.75 4.39 4.88 1a6vH1 THR 414 HB 0.19 -0.10 0.14 -0.04 4.32 4.51 1a6vH1 THR 414 HG23 0.09 -0.02 -0.31 -0.04 1.22 0.93 1a6vH1 THR 415 H 0.02 0.78 0.29 -0.55 8.28 8.82 1a6vH1 THR 415 HA -0.04 0.07 0.71 -0.75 4.39 4.38 1a6vH1 THR 415 HB 0.01 -0.08 0.15 -0.04 4.32 4.36 1a6vH1 THR 415 HG23 -0.01 -0.02 -0.19 -0.04 1.22 0.96 1a6vH1 VAL 416 H 0.01 0.70 0.34 -0.55 8.24 8.74 1a6vH1 VAL 416 HA 0.07 0.13 0.86 -0.75 4.13 4.44 1a6vH1 VAL 416 HB 0.32 0.09 0.14 -0.04 2.12 2.63 1a6vH1 VAL 416 HG13 0.10 -0.05 -0.23 -0.04 0.97 0.75 1a6vH1 VAL 416 HG23 0.21 0.02 -0.29 -0.04 0.95 0.84 1a6vH1 THR 417 H 0.04 0.73 0.23 -0.55 8.28 8.73 1a6vH1 THR 417 HA 0.02 0.09 0.84 -0.75 4.39 4.59 1a6vH1 THR 417 HB 0.02 0.05 0.21 -0.04 4.32 4.55 1a6vH1 THR 417 HG23 0.01 -0.01 -0.08 -0.04 1.22 1.11 1a6vH1 VAL 418 H 0.03 0.11 -0.06 -0.55 8.24 7.77 1a6vH1 VAL 418 HA 0.02 0.35 0.52 -0.75 4.13 4.27 1a6vH1 VAL 418 HB 0.03 -0.04 -0.01 -0.04 2.12 2.06 1a6vH1 VAL 418 HG13 0.02 0.04 -0.18 -0.04 0.97 0.81 1a6vH1 VAL 418 HG23 0.05 -0.03 -0.25 -0.04 0.95 0.68