============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 4 0.840 2.520 4.708 -3.435 -99.200 -91.000 TRP 24 1.040 -0.282 -2.444 7.197 -99.200 -91.000 TRP6 24 1.020 0.096 -4.527 6.059 -99.200 -91.000 HIS 26 0.900 -8.699 -1.733 8.241 -99.200 -91.000 TYR 33 0.840 0.653 -8.817 -3.422 -99.200 -91.000 HIS 37 0.900 0.501 -12.619 -1.313 -99.200 -91.000 PHE 41 1.000 3.338 -7.708 1.958 -99.200 -91.000 HIS 43 0.900 4.143 -12.756 11.538 -99.200 -91.000 TRP 55 1.040 -0.118 -3.710 -4.875 -99.200 -91.000 TRP6 55 1.020 -0.640 -1.551 -5.754 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ngrA8 GLY 334 HA2 -0.02 -0.05 0.10 -0.51 4.01 3.54 1ngrA8 GLY 334 HA3 -0.03 -0.10 0.10 -0.51 4.01 3.47 1ngrA8 ASN 335 H -0.00 0.07 0.01 -0.55 8.53 8.06 1ngrA8 ASN 335 HA 0.00 0.13 0.88 -0.75 4.76 5.02 1ngrA8 ASN 335 HB2 0.01 -0.06 0.19 -0.04 2.88 2.99 1ngrA8 ASN 335 HB3 0.03 0.01 0.17 -0.04 2.79 2.96 1ngrA8 ASN 335 HD21 0.01 -0.04 0.04 -0.04 7.03 6.99 1ngrA8 ASN 335 HD22 0.01 0.01 0.02 -0.04 7.74 7.74 1ngrA8 LEU 336 H -0.00 0.32 0.02 -0.55 8.37 8.16 1ngrA8 LEU 336 HA 0.00 0.13 0.32 -0.75 4.35 4.04 1ngrA8 LEU 336 HB2 0.00 -0.13 -0.17 -0.04 1.64 1.31 1ngrA8 LEU 336 HB3 -0.01 -0.07 0.10 -0.04 1.64 1.62 1ngrA8 LEU 336 HG -0.05 0.09 0.01 -0.04 1.64 1.65 1ngrA8 LEU 336 HD13 -0.12 -0.01 -0.00 -0.04 0.93 0.75 1ngrA8 LEU 336 HD23 -0.15 -0.07 -0.30 -0.04 0.89 0.33 1ngrA8 TYR 337 H 0.24 0.60 0.18 -0.55 8.29 8.76 1ngrA8 TYR 337 HA 0.08 0.10 0.64 -0.75 4.56 4.62 1ngrA8 TYR 337 HB2 0.27 -0.00 0.03 -0.04 3.06 3.32 1ngrA8 TYR 337 HB3 0.29 -0.01 0.15 -0.04 2.98 3.37 1ngrA8 TYR 337 HD2 0.14 -0.01 0.04 -0.04 7.15 7.28 1ngrA8 TYR 337 HE2 0.03 0.04 -0.03 -0.04 6.85 6.85 1ngrA8 SER 338 H 0.16 0.15 0.05 -0.55 8.46 8.27 1ngrA8 SER 338 HA -0.12 0.22 0.29 -0.75 4.49 4.11 1ngrA8 SER 338 HB2 -0.00 0.02 0.04 -0.04 3.95 3.96 1ngrA8 SER 338 HB3 -0.01 0.06 0.13 -0.04 3.93 4.07 1ngrA8 SER 339 H 0.04 0.07 -1.23 -0.55 8.46 6.80 1ngrA8 SER 339 HA -0.00 0.05 0.46 -0.75 4.49 4.25 1ngrA8 SER 339 HB2 0.02 -0.08 -0.00 -0.04 3.95 3.85 1ngrA8 SER 339 HB3 0.04 0.08 -0.04 -0.04 3.93 3.96 1ngrA8 LEU 340 H 0.00 0.44 -0.12 -0.55 8.37 8.14 1ngrA8 LEU 340 HA -0.01 0.00 0.68 -0.75 4.35 4.26 1ngrA8 LEU 340 HB2 -0.03 0.26 0.21 -0.04 1.64 2.04 1ngrA8 LEU 340 HB3 -0.06 -0.09 -0.02 -0.04 1.64 1.43 1ngrA8 LEU 340 HG 0.02 0.01 0.06 -0.04 1.64 1.69 1ngrA8 LEU 340 HD13 0.07 0.01 0.04 -0.04 0.93 1.01 1ngrA8 LEU 340 HD23 0.00 -0.04 0.03 -0.04 0.89 0.84 1ngrA8 PRO 341 HA -0.05 0.18 0.72 -0.51 4.44 4.77 1ngrA8 PRO 341 HB2 -0.02 -0.05 0.03 -0.04 2.28 2.19 1ngrA8 PRO 341 HB3 -0.02 0.11 0.08 -0.04 2.02 2.14 1ngrA8 PRO 341 HG2 -0.02 -0.08 -0.02 -0.04 2.03 1.87 1ngrA8 PRO 341 HG3 -0.01 0.04 0.05 -0.04 2.03 2.07 1ngrA8 PRO 341 HD2 -0.01 -0.01 0.31 -0.04 3.68 3.93 1ngrA8 PRO 341 HD3 -0.02 0.40 0.03 -0.04 3.65 4.02 1ngrA8 LEU 342 H -0.03 0.10 -0.05 -0.55 8.37 7.84 1ngrA8 LEU 342 HA -0.02 0.12 0.35 -0.75 4.35 4.05 1ngrA8 LEU 342 HB2 -0.01 0.10 0.13 -0.04 1.64 1.81 1ngrA8 LEU 342 HB3 -0.01 0.00 0.05 -0.04 1.64 1.64 1ngrA8 LEU 342 HG -0.01 -0.10 0.05 -0.04 1.64 1.55 1ngrA8 LEU 342 HD13 -0.01 0.02 0.09 -0.04 0.93 1.00 1ngrA8 LEU 342 HD23 -0.00 0.03 0.03 -0.04 0.89 0.91 1ngrA8 THR 343 H -0.01 0.20 0.16 -0.55 8.28 8.08 1ngrA8 THR 343 HA -0.01 0.04 0.30 -0.75 4.39 3.96 1ngrA8 THR 343 HB -0.00 0.06 0.02 -0.04 4.32 4.36 1ngrA8 THR 343 HG23 -0.01 0.01 0.08 -0.04 1.22 1.26 1ngrA8 LYS 344 H -0.01 0.07 -0.75 -0.55 8.42 7.17 1ngrA8 LYS 344 HA 0.01 0.04 0.57 -0.75 4.32 4.19 1ngrA8 LYS 344 HB2 0.01 -0.07 0.03 -0.04 1.87 1.81 1ngrA8 LYS 344 HB3 0.00 0.08 -0.06 -0.04 1.79 1.77 1ngrA8 LYS 344 HG2 0.09 0.07 -0.02 -0.04 1.46 1.56 1ngrA8 LYS 344 HG3 0.05 -0.04 0.08 -0.04 1.46 1.51 1ngrA8 LYS 344 HD2 0.03 -0.09 0.02 -0.04 1.69 1.61 1ngrA8 LYS 344 HD3 0.04 -0.05 0.03 -0.04 1.68 1.67 1ngrA8 LYS 344 HE2 0.08 0.09 0.12 -0.04 2.99 3.25 1ngrA8 LYS 344 HE3 0.05 0.01 0.08 -0.04 2.99 3.08 1ngrA8 ARG 345 H -0.05 0.74 -0.09 -0.55 8.46 8.51 1ngrA8 ARG 345 HA -0.08 0.06 0.50 -0.75 4.34 4.07 1ngrA8 ARG 345 HB2 -0.05 -0.06 -0.03 -0.04 1.90 1.72 1ngrA8 ARG 345 HB3 -0.06 -0.06 -0.09 -0.04 1.80 1.55 1ngrA8 ARG 345 HG2 -0.10 0.15 -0.13 -0.04 1.67 1.56 1ngrA8 ARG 345 HG3 -0.07 -0.03 -0.04 -0.04 1.67 1.48 1ngrA8 ARG 345 HD2 -0.14 0.01 -0.04 -0.04 3.22 3.02 1ngrA8 ARG 345 HD3 -0.19 -0.11 -0.02 -0.04 3.22 2.86 1ngrA8 GLU 346 H -0.02 0.13 -0.25 -0.55 8.60 7.92 1ngrA8 GLU 346 HA -0.01 0.01 0.06 -0.75 4.29 3.60 1ngrA8 GLU 346 HB2 -0.01 0.11 0.14 -0.04 2.09 2.29 1ngrA8 GLU 346 HB3 -0.01 -0.00 0.01 -0.04 1.99 1.95 1ngrA8 GLU 346 HG2 -0.02 -0.07 0.08 -0.04 2.34 2.30 1ngrA8 GLU 346 HG3 -0.01 -0.00 0.05 -0.04 2.34 2.34 1ngrA8 GLU 347 H 0.01 0.35 -0.10 -0.55 8.60 8.32 1ngrA8 GLU 347 HA 0.01 0.03 0.51 -0.75 4.29 4.09 1ngrA8 GLU 347 HB2 0.01 -0.03 0.10 -0.04 2.09 2.13 1ngrA8 GLU 347 HB3 0.02 0.11 0.10 -0.04 1.99 2.18 1ngrA8 GLU 347 HG2 0.01 0.01 -0.01 -0.04 2.34 2.31 1ngrA8 GLU 347 HG3 0.02 0.04 -0.13 -0.04 2.34 2.23 1ngrA8 VAL 348 H 0.04 0.53 -0.19 -0.55 8.24 8.07 1ngrA8 VAL 348 HA 0.05 0.05 0.36 -0.75 4.13 3.85 1ngrA8 VAL 348 HB 0.17 0.07 0.10 -0.04 2.12 2.42 1ngrA8 VAL 348 HG13 0.14 -0.03 0.00 -0.04 0.97 1.04 1ngrA8 VAL 348 HG23 0.11 0.06 0.03 -0.04 0.95 1.10 1ngrA8 GLU 349 H 0.03 0.83 -0.06 -0.55 8.60 8.85 1ngrA8 GLU 349 HA 0.03 0.01 0.48 -0.75 4.29 4.06 1ngrA8 GLU 349 HB2 -0.01 0.14 -0.04 -0.04 2.09 2.13 1ngrA8 GLU 349 HB3 -0.03 -0.10 -0.08 -0.04 1.99 1.74 1ngrA8 GLU 349 HG2 -0.01 -0.02 -0.06 -0.04 2.34 2.21 1ngrA8 GLU 349 HG3 -0.02 0.11 -0.13 -0.04 2.34 2.25 1ngrA8 LYS 350 H 0.01 0.38 -0.49 -0.55 8.42 7.77 1ngrA8 LYS 350 HA 0.01 -0.02 0.38 -0.75 4.32 3.93 1ngrA8 LYS 350 HB2 0.01 0.07 0.13 -0.04 1.87 2.03 1ngrA8 LYS 350 HB3 0.01 0.19 0.04 -0.04 1.79 2.00 1ngrA8 LYS 350 HG2 0.01 -0.05 0.04 -0.04 1.46 1.42 1ngrA8 LYS 350 HG3 0.00 -0.05 0.04 -0.04 1.46 1.41 1ngrA8 LYS 350 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 1ngrA8 LYS 350 HD3 0.00 -0.05 -0.00 -0.04 1.68 1.59 1ngrA8 LYS 350 HE2 0.00 -0.04 -0.00 -0.04 2.99 2.91 1ngrA8 LYS 350 HE3 0.01 0.12 0.06 -0.04 2.99 3.14 1ngrA8 LEU 351 H 0.03 0.25 -0.53 -0.55 8.37 7.58 1ngrA8 LEU 351 HA 0.01 0.05 0.65 -0.75 4.35 4.31 1ngrA8 LEU 351 HB2 0.03 0.13 0.15 -0.04 1.64 1.91 1ngrA8 LEU 351 HB3 0.01 -0.11 -0.01 -0.04 1.64 1.49 1ngrA8 LEU 351 HG 0.02 0.17 -0.01 -0.04 1.64 1.77 1ngrA8 LEU 351 HD13 0.02 -0.04 -0.17 -0.04 0.93 0.70 1ngrA8 LEU 351 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.76 1ngrA8 LEU 352 H 0.04 0.75 0.08 -0.55 8.37 8.70 1ngrA8 LEU 352 HA 0.05 -0.02 0.59 -0.75 4.35 4.22 1ngrA8 LEU 352 HB2 0.07 0.08 0.14 -0.04 1.64 1.89 1ngrA8 LEU 352 HB3 0.10 -0.09 0.15 -0.04 1.64 1.77 1ngrA8 LEU 352 HG 0.00 0.04 -0.02 -0.04 1.64 1.62 1ngrA8 LEU 352 HD13 -0.01 -0.00 -0.05 -0.04 0.93 0.83 1ngrA8 LEU 352 HD23 -0.04 -0.02 -0.07 -0.04 0.89 0.73 1ngrA8 ASN 353 H 0.06 0.64 -0.55 -0.55 8.53 8.14 1ngrA8 ASN 353 HA 0.05 0.23 0.20 -0.75 4.76 4.50 1ngrA8 ASN 353 HB2 0.04 0.34 -0.03 -0.04 2.88 3.19 1ngrA8 ASN 353 HB3 0.06 -0.14 -0.05 -0.04 2.79 2.61 1ngrA8 ASN 353 HD21 0.02 0.64 0.19 -0.04 7.03 7.84 1ngrA8 ASN 353 HD22 0.02 -0.09 0.07 -0.04 7.74 7.70 1ngrA8 GLY 354 H 0.10 0.23 0.12 -0.55 8.43 8.33 1ngrA8 GLY 354 HA2 0.48 0.03 0.34 -0.51 4.01 4.34 1ngrA8 GLY 354 HA3 0.16 0.09 0.42 -0.51 4.01 4.18 1ngrA8 ASP 355 H 0.30 0.53 0.25 -0.55 8.40 8.93 1ngrA8 ASP 355 HA 0.08 0.08 0.36 -0.75 4.63 4.40 1ngrA8 ASP 355 HB2 0.06 0.18 0.18 -0.04 2.71 3.09 1ngrA8 ASP 355 HB3 0.03 -0.09 -0.02 -0.04 2.70 2.58 1ngrA8 THR 356 H 0.01 0.24 0.08 -0.55 8.28 8.06 1ngrA8 THR 356 HA -0.27 0.08 0.28 -0.75 4.39 3.74 1ngrA8 THR 356 HB -0.01 0.06 0.10 -0.04 4.32 4.44 1ngrA8 THR 356 HG23 -0.13 0.00 0.03 -0.04 1.22 1.08 1ngrA8 TRP 357 H 0.20 0.44 -0.12 -0.55 7.97 7.95 1ngrA8 TRP 357 HA -0.07 0.05 0.35 -0.75 4.62 4.20 1ngrA8 TRP 357 HB2 -0.07 0.01 0.00 -0.04 3.23 3.12 1ngrA8 TRP 357 HB3 -0.04 0.33 -0.07 -0.04 3.23 3.41 1ngrA8 TRP 357 HD1 0.00 -0.01 0.03 -0.04 7.22 7.20 1ngrA8 TRP 357 HE1 0.02 0.06 -0.04 -0.04 10.20 10.20 1ngrA8 TRP 357 HE3 -0.13 -0.00 -0.26 -0.04 7.59 7.16 1ngrA8 TRP 357 HZ2 0.07 0.06 -0.03 -0.04 7.44 7.50 1ngrA8 TRP 357 HZ3 -0.09 0.02 -0.12 -0.04 7.13 6.90 1ngrA8 TRP 357 HH2 0.23 0.24 0.04 -0.04 7.19 7.66 1ngrA8 ARG 358 H -1.59 0.12 -0.25 -0.55 8.46 6.19 1ngrA8 ARG 358 HA -1.77 0.01 0.40 -0.75 4.34 2.22 1ngrA8 ARG 358 HB2 -0.58 0.07 0.10 -0.04 1.90 1.45 1ngrA8 ARG 358 HB3 -0.46 0.04 -0.09 -0.04 1.80 1.25 1ngrA8 ARG 358 HG2 -0.64 -0.03 0.01 -0.04 1.67 0.98 1ngrA8 ARG 358 HG3 -0.51 -0.02 -0.00 -0.04 1.67 1.10 1ngrA8 ARG 358 HD2 -0.11 0.02 -0.02 -0.04 3.22 3.07 1ngrA8 ARG 358 HD3 -0.19 -0.01 -0.04 -0.04 3.22 2.93 1ngrA8 HIS 359 H -0.08 0.31 -0.26 -0.55 8.41 7.83 1ngrA8 HIS 359 HA -0.19 0.02 0.45 -0.75 4.63 4.16 1ngrA8 HIS 359 HB2 -0.15 0.12 0.20 -0.04 3.26 3.40 1ngrA8 HIS 359 HB3 -0.12 -0.01 0.04 -0.04 3.20 3.07 1ngrA8 HIS 359 HD2 -0.08 0.02 0.03 -0.04 6.97 6.90 1ngrA8 HIS 359 HE1 -0.07 -0.03 -0.05 -0.04 7.75 7.55 1ngrA8 LEU 360 H -0.10 0.56 0.00 -0.55 8.37 8.29 1ngrA8 LEU 360 HA -0.10 0.01 0.33 -0.75 4.35 3.83 1ngrA8 LEU 360 HB2 -0.10 -0.03 0.05 -0.04 1.64 1.52 1ngrA8 LEU 360 HB3 -0.09 0.13 0.16 -0.04 1.64 1.80 1ngrA8 LEU 360 HG -0.24 0.01 -0.28 -0.04 1.64 1.09 1ngrA8 LEU 360 HD13 -0.19 0.00 -0.13 -0.04 0.93 0.56 1ngrA8 LEU 360 HD23 -0.15 -0.01 -0.06 -0.04 0.89 0.63 1ngrA8 ALA 361 H -0.23 0.66 -0.20 -0.55 8.40 8.09 1ngrA8 ALA 361 HA -0.02 -0.01 0.25 -0.75 4.34 3.81 1ngrA8 ALA 361 HB3 -0.11 0.02 0.02 -0.04 1.41 1.30 1ngrA8 GLY 362 H -0.10 0.34 -0.21 -0.55 8.43 7.91 1ngrA8 GLY 362 HA2 0.03 0.27 0.47 -0.51 4.01 4.27 1ngrA8 GLY 362 HA3 -0.03 0.02 0.29 -0.51 4.01 3.78 1ngrA8 GLU 363 H -0.07 0.29 -0.20 -0.55 8.60 8.07 1ngrA8 GLU 363 HA -0.03 0.02 0.39 -0.75 4.29 3.91 1ngrA8 GLU 363 HB2 -0.10 0.11 0.13 -0.04 2.09 2.20 1ngrA8 GLU 363 HB3 -0.06 -0.04 0.14 -0.04 1.99 1.99 1ngrA8 GLU 363 HG2 -0.05 0.07 0.07 -0.04 2.34 2.39 1ngrA8 GLU 363 HG3 -0.05 -0.02 -0.01 -0.04 2.34 2.22 1ngrA8 LEU 364 H -0.12 0.39 -0.52 -0.55 8.37 7.56 1ngrA8 LEU 364 HA -0.08 0.06 0.48 -0.75 4.35 4.06 1ngrA8 LEU 364 HB2 -0.32 0.19 0.08 -0.04 1.64 1.55 1ngrA8 LEU 364 HB3 -0.91 -0.06 0.12 -0.04 1.64 0.75 1ngrA8 LEU 364 HG -0.40 0.14 -0.13 -0.04 1.64 1.21 1ngrA8 LEU 364 HD13 -0.84 -0.03 -0.12 -0.04 0.93 -0.10 1ngrA8 LEU 364 HD23 -1.09 -0.01 -0.10 -0.04 0.89 -0.35 1ngrA8 GLY 365 H -0.00 0.30 -0.70 -0.55 8.43 7.48 1ngrA8 GLY 365 HA2 0.04 0.01 0.22 -0.51 4.01 3.77 1ngrA8 GLY 365 HA3 0.04 -0.02 0.38 -0.51 4.01 3.91 1ngrA8 TYR 366 H 0.09 0.32 -0.24 -0.55 8.29 7.91 1ngrA8 TYR 366 HA -0.41 0.04 0.81 -0.75 4.56 4.25 1ngrA8 TYR 366 HB2 0.06 0.17 0.01 -0.04 3.06 3.26 1ngrA8 TYR 366 HB3 -0.14 -0.11 -0.02 -0.04 2.98 2.66 1ngrA8 TYR 366 HD2 0.12 0.03 0.04 -0.04 7.15 7.30 1ngrA8 TYR 366 HE2 0.34 -0.05 -0.09 -0.04 6.85 7.01 1ngrA8 GLN 367 H 0.02 0.15 0.05 -0.55 8.47 8.15 1ngrA8 GLN 367 HA 0.09 0.15 0.42 -0.75 4.36 4.27 1ngrA8 GLN 367 HB2 0.25 -0.08 0.06 -0.04 2.15 2.34 1ngrA8 GLN 367 HB3 0.11 0.03 0.12 -0.04 2.02 2.23 1ngrA8 GLN 367 HG2 0.09 0.06 0.02 -0.04 2.40 2.53 1ngrA8 GLN 367 HG3 0.16 0.04 0.07 -0.04 2.39 2.62 1ngrA8 GLN 367 HE21 0.09 -0.08 0.02 -0.04 6.97 6.96 1ngrA8 GLN 367 HE22 0.06 0.03 0.01 -0.04 7.69 7.75 1ngrA8 PRO 368 HA 0.09 0.10 0.24 -0.51 4.44 4.36 1ngrA8 PRO 368 HB2 0.04 0.05 0.04 -0.04 2.28 2.36 1ngrA8 PRO 368 HB3 0.02 0.09 0.13 -0.04 2.02 2.22 1ngrA8 PRO 368 HG2 0.04 0.01 0.08 -0.04 2.03 2.13 1ngrA8 PRO 368 HG3 0.02 0.10 0.09 -0.04 2.03 2.20 1ngrA8 PRO 368 HD2 0.07 0.10 0.22 -0.04 3.68 4.03 1ngrA8 PRO 368 HD3 0.05 0.21 0.21 -0.04 3.65 4.07 1ngrA8 GLU 369 H 0.10 0.13 -0.35 -0.55 8.60 7.93 1ngrA8 GLU 369 HA 0.01 0.08 0.38 -0.75 4.29 4.01 1ngrA8 GLU 369 HB2 -0.03 0.02 -0.03 -0.04 2.09 2.01 1ngrA8 GLU 369 HB3 -0.07 0.05 0.02 -0.04 1.99 1.95 1ngrA8 GLU 369 HG2 -0.01 0.06 -0.00 -0.04 2.34 2.34 1ngrA8 GLU 369 HG3 0.01 0.01 0.00 -0.04 2.34 2.32 1ngrA8 HIS 370 H 0.27 0.43 -0.26 -0.55 8.41 8.30 1ngrA8 HIS 370 HA -0.26 0.07 0.43 -0.75 4.63 4.11 1ngrA8 HIS 370 HB2 0.12 0.16 -0.08 -0.04 3.26 3.42 1ngrA8 HIS 370 HB3 -0.22 0.01 -0.10 -0.04 3.20 2.85 1ngrA8 HIS 370 HD2 0.01 -0.04 0.00 -0.04 6.97 6.90 1ngrA8 HIS 370 HE1 -0.24 0.05 0.01 -0.04 7.75 7.53 1ngrA8 ILE 371 H 0.26 0.27 -0.25 -0.55 8.25 7.98 1ngrA8 ILE 371 HA 0.70 0.03 0.21 -0.75 4.18 4.37 1ngrA8 ILE 371 HB 0.11 0.03 0.10 -0.04 1.89 2.09 1ngrA8 ILE 371 HG12 0.21 -0.02 -0.19 -0.04 1.49 1.44 1ngrA8 ILE 371 HG13 0.20 0.13 -0.26 -0.04 1.21 1.25 1ngrA8 ILE 371 HG23 -0.14 0.01 -0.05 -0.04 0.93 0.70 1ngrA8 ILE 371 HD13 -0.00 0.03 -0.06 -0.04 0.88 0.81 1ngrA8 ASP 372 H 0.16 0.68 -0.07 -0.55 8.40 8.62 1ngrA8 ASP 372 HA 0.26 0.07 0.53 -0.75 4.63 4.74 1ngrA8 ASP 372 HB2 0.10 0.10 0.10 -0.04 2.71 2.97 1ngrA8 ASP 372 HB3 0.15 0.01 0.00 -0.04 2.70 2.82 1ngrA8 SER 373 H 0.08 0.33 -0.44 -0.55 8.46 7.89 1ngrA8 SER 373 HA 0.05 0.02 0.29 -0.75 4.49 4.10 1ngrA8 SER 373 HB2 -0.16 0.12 0.26 -0.04 3.95 4.12 1ngrA8 SER 373 HB3 -0.16 -0.07 0.09 -0.04 3.93 3.75 1ngrA8 PHE 374 H 0.29 0.37 -0.56 -0.55 8.34 7.88 1ngrA8 PHE 374 HA 0.04 0.04 0.34 -0.75 4.62 4.29 1ngrA8 PHE 374 HB2 0.43 0.21 0.11 -0.04 3.15 3.85 1ngrA8 PHE 374 HB3 -0.16 -0.15 -0.09 -0.04 3.06 2.62 1ngrA8 PHE 374 HD2 0.20 -0.04 -0.22 -0.04 7.28 7.18 1ngrA8 PHE 374 HE2 0.21 0.06 -0.22 -0.04 7.38 7.38 1ngrA8 PHE 374 HZ 0.26 0.01 -0.10 -0.04 7.32 7.44 1ngrA8 THR 375 H 0.39 0.36 -0.11 -0.55 8.28 8.36 1ngrA8 THR 375 HA 0.05 0.05 0.61 -0.75 4.39 4.35 1ngrA8 THR 375 HB 0.54 -0.07 0.09 -0.04 4.32 4.84 1ngrA8 THR 375 HG23 0.16 0.02 0.01 -0.04 1.22 1.37 1ngrA8 HIS 376 H 0.22 0.06 -0.62 -0.55 8.41 7.53 1ngrA8 HIS 376 HA 0.04 0.11 0.74 -0.75 4.63 4.77 1ngrA8 HIS 376 HB2 0.03 0.04 0.04 -0.04 3.26 3.33 1ngrA8 HIS 376 HB3 0.02 -0.05 -0.04 -0.04 3.20 3.08 1ngrA8 HIS 376 HD2 0.02 -0.02 0.00 -0.04 6.97 6.93 1ngrA8 HIS 376 HE1 0.05 -0.06 -0.05 -0.04 7.75 7.64 1ngrA8 GLU 377 H 0.12 0.24 -0.11 -0.55 8.60 8.30 1ngrA8 GLU 377 HA 0.05 0.04 0.61 -0.75 4.29 4.23 1ngrA8 GLU 377 HB2 0.10 0.12 0.10 -0.04 2.09 2.37 1ngrA8 GLU 377 HB3 0.06 -0.11 0.04 -0.04 1.99 1.93 1ngrA8 GLU 377 HG2 0.02 0.06 0.08 -0.04 2.34 2.46 1ngrA8 GLU 377 HG3 0.02 -0.01 0.04 -0.04 2.34 2.35 1ngrA8 ALA 378 H 0.02 0.09 0.11 -0.55 8.40 8.07 1ngrA8 ALA 378 HA 0.00 0.08 0.18 -0.75 4.34 3.84 1ngrA8 ALA 378 HB3 -0.00 -0.01 0.09 -0.04 1.41 1.44 1ngrA8 CYS 379 H -0.02 0.17 -0.15 -0.55 8.50 7.94 1ngrA8 CYS 379 HA -0.09 0.27 0.12 -0.75 4.58 4.12 1ngrA8 CYS 379 HB2 -0.08 -0.11 0.01 -0.04 2.97 2.75 1ngrA8 CYS 379 HB3 -0.15 -0.16 -0.08 -0.04 2.97 2.54 1ngrA8 PRO 380 HA -0.33 0.12 0.38 -0.51 4.44 4.11 1ngrA8 PRO 380 HB2 -2.66 -0.02 -0.05 -0.04 2.28 -0.49 1ngrA8 PRO 380 HB3 -0.85 0.06 -0.32 -0.04 2.02 0.87 1ngrA8 PRO 380 HG2 -0.80 -0.12 0.09 -0.04 2.03 1.16 1ngrA8 PRO 380 HG3 -0.34 0.09 0.04 -0.04 2.03 1.78 1ngrA8 PRO 380 HD2 -0.22 0.07 0.17 -0.04 3.68 3.66 1ngrA8 PRO 380 HD3 -0.15 0.34 0.12 -0.04 3.65 3.93 1ngrA8 VAL 381 H -0.77 0.19 -0.02 -0.55 8.24 7.09 1ngrA8 VAL 381 HA -0.35 0.04 0.21 -0.75 4.13 3.28 1ngrA8 VAL 381 HB -0.20 -0.03 0.06 -0.04 2.12 1.91 1ngrA8 VAL 381 HG13 -0.05 0.04 0.05 -0.04 0.97 0.97 1ngrA8 VAL 381 HG23 -0.38 0.02 0.06 -0.04 0.95 0.61 1ngrA8 ARG 382 H -0.17 0.07 -0.43 -0.55 8.46 7.38 1ngrA8 ARG 382 HA -0.06 0.07 0.35 -0.75 4.34 3.94 1ngrA8 ARG 382 HB2 -0.06 0.05 0.05 -0.04 1.90 1.90 1ngrA8 ARG 382 HB3 -0.03 0.03 -0.04 -0.04 1.80 1.71 1ngrA8 ARG 382 HG2 -0.05 -0.00 -0.06 -0.04 1.67 1.51 1ngrA8 ARG 382 HG3 -0.07 -0.02 -0.04 -0.04 1.67 1.49 1ngrA8 ARG 382 HD2 -0.03 0.03 -0.06 -0.04 3.22 3.12 1ngrA8 ARG 382 HD3 -0.03 0.01 -0.05 -0.04 3.22 3.11 1ngrA8 ALA 383 H -0.05 0.54 0.07 -0.55 8.40 8.41 1ngrA8 ALA 383 HA 0.07 0.03 0.42 -0.75 4.34 4.10 1ngrA8 ALA 383 HB3 0.16 0.02 0.15 -0.04 1.41 1.70 1ngrA8 LEU 384 H -0.18 0.57 -0.48 -0.55 8.37 7.74 1ngrA8 LEU 384 HA -0.39 0.02 0.35 -0.75 4.35 3.57 1ngrA8 LEU 384 HB2 -0.78 0.01 -0.27 -0.04 1.64 0.56 1ngrA8 LEU 384 HB3 -0.27 0.15 -0.01 -0.04 1.64 1.47 1ngrA8 LEU 384 HG -0.08 -0.00 -0.17 -0.04 1.64 1.34 1ngrA8 LEU 384 HD13 -0.56 -0.01 -0.08 -0.04 0.93 0.25 1ngrA8 LEU 384 HD23 -0.02 -0.01 -0.14 -0.04 0.89 0.68 1ngrA8 LEU 385 H -0.03 0.59 0.02 -0.55 8.37 8.41 1ngrA8 LEU 385 HA 0.20 0.02 0.50 -0.75 4.35 4.32 1ngrA8 LEU 385 HB2 -0.03 0.08 0.12 -0.04 1.64 1.77 1ngrA8 LEU 385 HB3 -0.08 -0.01 0.08 -0.04 1.64 1.59 1ngrA8 LEU 385 HG 0.01 0.20 0.09 -0.04 1.64 1.90 1ngrA8 LEU 385 HD13 -0.03 -0.01 -0.04 -0.04 0.93 0.80 1ngrA8 LEU 385 HD23 0.28 -0.03 -0.10 -0.04 0.89 0.99 1ngrA8 ALA 386 H 0.06 0.30 -0.29 -0.55 8.40 7.92 1ngrA8 ALA 386 HA 0.05 0.12 0.64 -0.75 4.34 4.40 1ngrA8 ALA 386 HB3 0.06 0.01 0.06 -0.04 1.41 1.51 1ngrA8 SER 387 H 0.22 0.45 -0.13 -0.55 8.46 8.46 1ngrA8 SER 387 HA 0.21 0.08 0.30 -0.75 4.49 4.32 1ngrA8 SER 387 HB2 0.64 0.00 0.12 -0.04 3.95 4.68 1ngrA8 SER 387 HB3 0.37 -0.07 -0.03 -0.04 3.93 4.16 1ngrA8 TRP 388 H 0.47 0.70 0.15 -0.55 7.97 8.75 1ngrA8 TRP 388 HA 0.18 0.05 0.58 -0.75 4.62 4.67 1ngrA8 TRP 388 HB2 0.11 -0.00 0.15 -0.04 3.23 3.45 1ngrA8 TRP 388 HB3 0.08 0.01 0.10 -0.04 3.23 3.38 1ngrA8 TRP 388 HD1 -0.76 0.04 0.08 -0.04 7.22 6.54 1ngrA8 TRP 388 HE1 -0.25 0.12 -0.01 -0.04 10.20 10.02 1ngrA8 TRP 388 HE3 0.11 0.02 -0.06 -0.04 7.59 7.62 1ngrA8 TRP 388 HZ2 -0.06 0.04 -0.13 -0.04 7.44 7.24 1ngrA8 TRP 388 HZ3 0.06 0.03 -0.11 -0.04 7.13 7.07 1ngrA8 TRP 388 HH2 -0.03 -0.07 -0.06 -0.04 7.19 6.99 1ngrA8 GLY 389 H 0.19 0.20 -0.51 -0.55 8.43 7.77 1ngrA8 GLY 389 HA2 -0.32 0.04 0.28 -0.51 4.01 3.50 1ngrA8 GLY 389 HA3 -0.02 0.06 0.23 -0.51 4.01 3.78 1ngrA8 ALA 390 H 0.04 0.42 -0.79 -0.55 8.40 7.52 1ngrA8 ALA 390 HA -0.02 0.07 0.69 -0.75 4.34 4.33 1ngrA8 ALA 390 HB3 0.09 -0.00 0.09 -0.04 1.41 1.54 1ngrA8 GLN 391 H -0.24 0.61 0.01 -0.55 8.47 8.30 1ngrA8 GLN 391 HA -0.11 0.02 0.71 -0.75 4.36 4.23 1ngrA8 GLN 391 HB2 -0.76 0.12 0.15 -0.04 2.15 1.61 1ngrA8 GLN 391 HB3 -0.29 -0.18 -0.01 -0.04 2.02 1.51 1ngrA8 GLN 391 HG2 -0.07 -0.05 0.06 -0.04 2.40 2.31 1ngrA8 GLN 391 HG3 -0.19 0.07 0.13 -0.04 2.39 2.36 1ngrA8 GLN 391 HE21 -1.24 -0.10 0.01 -0.04 6.97 5.60 1ngrA8 GLN 391 HE22 -0.29 0.53 0.08 -0.04 7.69 7.97 1ngrA8 ASP 392 H -0.10 0.18 0.13 -0.55 8.40 8.06 1ngrA8 ASP 392 HA -0.13 0.19 0.43 -0.75 4.63 4.38 1ngrA8 ASP 392 HB2 -0.06 0.02 0.12 -0.04 2.71 2.75 1ngrA8 ASP 392 HB3 -0.06 -0.08 0.08 -0.04 2.70 2.60 1ngrA8 SER 393 H -0.15 0.04 -0.29 -0.55 8.46 7.50 1ngrA8 SER 393 HA -0.09 0.08 0.42 -0.75 4.49 4.15 1ngrA8 SER 393 HB2 -0.04 -0.00 0.09 -0.04 3.95 3.95 1ngrA8 SER 393 HB3 -0.05 0.00 0.06 -0.04 3.93 3.91 1ngrA8 ALA 394 H -0.47 0.54 -0.82 -0.55 8.40 7.11 1ngrA8 ALA 394 HA -1.64 0.05 0.39 -0.75 4.34 2.39 1ngrA8 ALA 394 HB3 -1.42 0.05 0.03 -0.04 1.41 0.03 1ngrA8 THR 395 H -0.07 0.51 -0.36 -0.55 8.28 7.81 1ngrA8 THR 395 HA 0.02 0.24 0.37 -0.75 4.39 4.26 1ngrA8 THR 395 HB 0.04 -0.12 0.11 -0.04 4.32 4.31 1ngrA8 THR 395 HG23 -0.02 0.05 -0.12 -0.04 1.22 1.09 1ngrA8 LEU 396 H 0.08 0.40 0.14 -0.55 8.37 8.44 1ngrA8 LEU 396 HA 0.07 0.11 0.57 -0.75 4.35 4.35 1ngrA8 LEU 396 HB2 0.08 0.14 0.07 -0.04 1.64 1.89 1ngrA8 LEU 396 HB3 0.03 -0.01 0.03 -0.04 1.64 1.65 1ngrA8 LEU 396 HG 0.01 0.07 -0.02 -0.04 1.64 1.65 1ngrA8 LEU 396 HD13 -0.15 -0.02 -0.02 -0.04 0.93 0.71 1ngrA8 LEU 396 HD23 0.02 0.04 0.04 -0.04 0.89 0.95 1ngrA8 ASP 397 H 0.05 0.14 -0.11 -0.55 8.40 7.93 1ngrA8 ASP 397 HA 0.01 0.08 0.20 -0.75 4.63 4.17 1ngrA8 ASP 397 HB2 0.02 0.06 0.05 -0.04 2.71 2.80 1ngrA8 ASP 397 HB3 0.02 0.04 0.06 -0.04 2.70 2.78 1ngrA8 ALA 398 H 0.14 0.09 -0.62 -0.55 8.40 7.46 1ngrA8 ALA 398 HA 0.11 0.09 0.45 -0.75 4.34 4.24 1ngrA8 ALA 398 HB3 0.36 0.06 0.11 -0.04 1.41 1.90 1ngrA8 LEU 399 H 0.29 0.47 -0.09 -0.55 8.37 8.49 1ngrA8 LEU 399 HA -0.41 0.05 0.30 -0.75 4.35 3.54 1ngrA8 LEU 399 HB2 -0.04 0.06 0.10 -0.04 1.64 1.72 1ngrA8 LEU 399 HB3 -0.14 0.11 0.17 -0.04 1.64 1.74 1ngrA8 LEU 399 HG -0.31 -0.04 -0.17 -0.04 1.64 1.08 1ngrA8 LEU 399 HD13 -0.61 -0.00 -0.02 -0.04 0.93 0.25 1ngrA8 LEU 399 HD23 -0.64 0.00 -0.03 -0.04 0.89 0.18 1ngrA8 LEU 400 H -0.04 0.65 -0.14 -0.55 8.37 8.29 1ngrA8 LEU 400 HA -0.10 0.02 0.29 -0.75 4.35 3.82 1ngrA8 LEU 400 HB2 -0.07 0.03 -0.01 -0.04 1.64 1.55 1ngrA8 LEU 400 HB3 -0.03 0.05 0.01 -0.04 1.64 1.63 1ngrA8 LEU 400 HG -0.04 -0.07 -0.12 -0.04 1.64 1.37 1ngrA8 LEU 400 HD13 -0.02 -0.00 -0.11 -0.04 0.93 0.75 1ngrA8 LEU 400 HD23 -0.01 0.00 -0.22 -0.04 0.89 0.62 1ngrA8 ALA 401 H -0.01 0.37 -0.37 -0.55 8.40 7.85 1ngrA8 ALA 401 HA -0.02 0.01 0.52 -0.75 4.34 4.09 1ngrA8 ALA 401 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 1ngrA8 ALA 402 H -0.05 0.64 -0.15 -0.55 8.40 8.29 1ngrA8 ALA 402 HA -0.05 0.05 0.47 -0.75 4.34 4.05 1ngrA8 ALA 402 HB3 -0.15 0.03 -0.01 -0.04 1.41 1.24 1ngrA8 LEU 403 H -0.11 0.65 -0.18 -0.55 8.37 8.18 1ngrA8 LEU 403 HA -0.09 -0.03 0.27 -0.75 4.35 3.75 1ngrA8 LEU 403 HB2 -0.09 0.10 0.11 -0.04 1.64 1.72 1ngrA8 LEU 403 HB3 -0.08 0.08 -0.17 -0.04 1.64 1.42 1ngrA8 LEU 403 HG -0.14 0.07 -0.01 -0.04 1.64 1.52 1ngrA8 LEU 403 HD13 -0.11 -0.03 -0.20 -0.04 0.93 0.55 1ngrA8 LEU 403 HD23 -0.08 -0.00 -0.00 -0.04 0.89 0.76 1ngrA8 ARG 404 H -0.06 0.55 -0.30 -0.55 8.46 8.10 1ngrA8 ARG 404 HA -0.04 -0.12 0.27 -0.75 4.34 3.70 1ngrA8 ARG 404 HB2 -0.03 0.01 0.08 -0.04 1.90 1.91 1ngrA8 ARG 404 HB3 -0.03 0.14 0.10 -0.04 1.80 1.97 1ngrA8 ARG 404 HG2 -0.02 0.04 -0.09 -0.04 1.67 1.56 1ngrA8 ARG 404 HG3 -0.03 -0.08 0.07 -0.04 1.67 1.58 1ngrA8 ARG 404 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.13 1ngrA8 ARG 404 HD3 -0.02 -0.04 -0.01 -0.04 3.22 3.11 1ngrA8 ARG 405 H -0.04 0.43 -0.53 -0.55 8.46 7.77 1ngrA8 ARG 405 HA -0.02 0.01 0.50 -0.75 4.34 4.07 1ngrA8 ARG 405 HB2 -0.03 0.13 0.21 -0.04 1.90 2.17 1ngrA8 ARG 405 HB3 -0.03 0.04 0.16 -0.04 1.80 1.92 1ngrA8 ARG 405 HG2 -0.02 -0.04 0.04 -0.04 1.67 1.61 1ngrA8 ARG 405 HG3 -0.02 -0.04 0.08 -0.04 1.67 1.66 1ngrA8 ARG 405 HD2 -0.02 -0.03 0.03 -0.04 3.22 3.16 1ngrA8 ARG 405 HD3 -0.01 -0.05 0.02 -0.04 3.22 3.14 1ngrA8 ILE 406 H -0.04 0.36 -0.15 -0.55 8.25 7.87 1ngrA8 ILE 406 HA -0.01 0.15 0.65 -0.75 4.18 4.22 1ngrA8 ILE 406 HB -0.01 -0.04 0.17 -0.04 1.89 1.97 1ngrA8 ILE 406 HG12 -0.07 -0.00 0.02 -0.04 1.49 1.40 1ngrA8 ILE 406 HG13 -0.07 -0.09 0.02 -0.04 1.21 1.03 1ngrA8 ILE 406 HG23 0.01 0.00 -0.07 -0.04 0.93 0.83 1ngrA8 ILE 406 HD13 -0.06 0.04 -0.09 -0.04 0.88 0.73 1ngrA8 GLN 407 H -0.03 0.46 -0.90 -0.55 8.47 7.45 1ngrA8 GLN 407 HA -0.03 0.10 0.29 -0.75 4.36 3.97 1ngrA8 GLN 407 HB2 -0.02 0.07 -0.07 -0.04 2.15 2.09 1ngrA8 GLN 407 HB3 -0.03 0.06 0.09 -0.04 2.02 2.09 1ngrA8 GLN 407 HG2 -0.03 -0.09 0.18 -0.04 2.40 2.42 1ngrA8 GLN 407 HG3 -0.02 0.03 0.08 -0.04 2.39 2.44 1ngrA8 GLN 407 HE21 -0.03 -0.09 0.23 -0.04 6.97 7.04 1ngrA8 GLN 407 HE22 -0.03 -0.01 0.07 -0.04 7.69 7.69 1ngrA8 ARG 408 H -0.06 0.40 -0.60 -0.55 8.46 7.64 1ngrA8 ARG 408 HA -0.07 0.07 0.60 -0.75 4.34 4.19 1ngrA8 ARG 408 HB2 -0.09 0.07 0.11 -0.04 1.90 1.95 1ngrA8 ARG 408 HB3 -0.09 -0.12 0.16 -0.04 1.80 1.71 1ngrA8 ARG 408 HG2 -0.12 0.28 -0.06 -0.04 1.67 1.72 1ngrA8 ARG 408 HG3 -0.19 -0.03 0.05 -0.04 1.67 1.46 1ngrA8 ARG 408 HD2 -0.15 -0.08 0.05 -0.04 3.22 2.99 1ngrA8 ARG 408 HD3 -0.12 0.03 0.01 -0.04 3.22 3.09 1ngrA8 ALA 409 H -0.04 0.71 -0.35 -0.55 8.40 8.17 1ngrA8 ALA 409 HA -0.04 0.08 0.37 -0.75 4.34 4.00 1ngrA8 ALA 409 HB3 -0.03 0.04 0.02 -0.04 1.41 1.39 1ngrA8 ASP 410 H -0.04 0.12 -0.27 -0.55 8.40 7.67 1ngrA8 ASP 410 HA -0.02 0.08 0.46 -0.75 4.63 4.40 1ngrA8 ASP 410 HB2 -0.02 0.06 0.02 -0.04 2.71 2.72 1ngrA8 ASP 410 HB3 -0.03 0.05 0.10 -0.04 2.70 2.78 1ngrA8 ILE 411 H -0.04 0.20 -0.28 -0.55 8.25 7.57 1ngrA8 ILE 411 HA -0.03 0.08 0.28 -0.75 4.18 3.76 1ngrA8 ILE 411 HB -0.06 0.10 -0.06 -0.04 1.89 1.84 1ngrA8 ILE 411 HG12 -0.02 0.06 -0.09 -0.04 1.49 1.40 1ngrA8 ILE 411 HG13 -0.04 -0.09 0.00 -0.04 1.21 1.04 1ngrA8 ILE 411 HG23 -0.03 0.00 -0.16 -0.04 0.93 0.70 1ngrA8 ILE 411 HD13 -0.03 -0.00 -0.05 -0.04 0.88 0.76 1ngrA8 VAL 412 H -0.05 0.19 -0.61 -0.55 8.24 7.22 1ngrA8 VAL 412 HA -0.07 0.06 0.50 -0.75 4.13 3.86 1ngrA8 VAL 412 HB -0.04 0.18 0.15 -0.04 2.12 2.37 1ngrA8 VAL 412 HG13 -0.04 -0.01 -0.16 -0.04 0.97 0.73 1ngrA8 VAL 412 HG23 -0.06 0.01 0.03 -0.04 0.95 0.89 1ngrA8 GLU 413 H -0.03 0.39 -0.04 -0.55 8.60 8.38 1ngrA8 GLU 413 HA -0.02 0.07 0.60 -0.75 4.29 4.19 1ngrA8 GLU 413 HB2 -0.01 -0.01 0.09 -0.04 2.09 2.12 1ngrA8 GLU 413 HB3 -0.01 0.00 0.10 -0.04 1.99 2.04 1ngrA8 GLU 413 HG2 -0.02 0.12 0.17 -0.04 2.34 2.57 1ngrA8 GLU 413 HG3 -0.01 0.02 0.01 -0.04 2.34 2.31 1ngrA8 SER 414 H -0.02 0.32 -0.29 -0.55 8.46 7.92 1ngrA8 SER 414 HA -0.00 0.02 0.26 -0.75 4.49 4.01 1ngrA8 SER 414 HB2 -0.01 0.12 0.09 -0.04 3.95 4.11 1ngrA8 SER 414 HB3 -0.01 0.04 0.01 -0.04 3.93 3.93 1ngrA8 LEU 415 H -0.03 0.42 -0.29 -0.55 8.37 7.93 1ngrA8 LEU 415 HA 0.01 -0.02 0.48 -0.75 4.35 4.07 1ngrA8 LEU 415 HB2 -0.08 0.15 0.20 -0.04 1.64 1.87 1ngrA8 LEU 415 HB3 -0.10 -0.06 -0.16 -0.04 1.64 1.29 1ngrA8 LEU 415 HG -0.11 -0.00 -0.00 -0.04 1.64 1.48 1ngrA8 LEU 415 HD13 -0.23 -0.04 -0.12 -0.04 0.93 0.50 1ngrA8 LEU 415 HD23 -0.50 -0.02 0.00 -0.04 0.89 0.34 1ngrA8 CYS 416 H -0.01 0.28 -0.36 -0.55 8.50 7.86 1ngrA8 CYS 416 HA 0.03 0.10 0.72 -0.75 4.58 4.68 1ngrA8 CYS 416 HB2 -0.00 -0.00 0.14 -0.04 2.97 3.06 1ngrA8 CYS 416 HB3 0.01 -0.02 0.15 -0.04 2.97 3.06 1ngrA8 SER 417 H 0.01 0.36 0.01 -0.55 8.46 8.29 1ngrA8 SER 417 HA 0.01 -0.05 0.32 -0.75 4.49 4.02 1ngrA8 SER 417 HB2 0.02 0.25 -0.04 -0.04 3.95 4.14 1ngrA8 SER 417 HB3 0.03 0.12 0.11 -0.04 3.93 4.14 1ngrA8 GLU 418 H 0.02 0.69 -1.05 -0.55 8.60 7.71 1ngrA8 GLU 418 HA 0.01 0.06 0.31 -0.75 4.29 3.93 1ngrA8 GLU 418 HB2 0.01 0.07 -0.24 -0.04 2.09 1.90 1ngrA8 GLU 418 HB3 0.02 0.12 -0.10 -0.04 1.99 1.99 1ngrA8 GLU 418 HG2 0.02 -0.02 0.02 -0.04 2.34 2.31 1ngrA8 GLU 418 HG3 0.01 -0.01 0.00 -0.04 2.34 2.30