============================================================================= 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 1.739 3.526 -3.305 -99.200 -91.000 TRP 24 1.040 -0.085 -2.359 7.294 -99.200 -91.000 TRP6 24 1.020 0.203 -4.420 6.083 -99.200 -91.000 HIS 26 0.900 -8.377 -2.544 8.804 -99.200 -91.000 TYR 33 0.840 -0.060 -8.807 -4.040 -99.200 -91.000 HIS 37 0.900 1.286 -12.893 -1.124 -99.200 -91.000 PHE 41 1.000 3.226 -7.878 1.817 -99.200 -91.000 HIS 43 0.900 4.260 -12.734 11.399 -99.200 -91.000 TRP 55 1.040 -0.316 -4.249 -4.749 -99.200 -91.000 TRP6 55 1.020 -0.642 -2.063 -5.655 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ngrA7 GLY 334 HA2 -0.01 -0.04 0.11 -0.51 4.01 3.56 1ngrA7 GLY 334 HA3 -0.01 -0.10 0.13 -0.51 4.01 3.52 1ngrA7 ASN 335 H 0.00 0.07 0.04 -0.55 8.53 8.09 1ngrA7 ASN 335 HA -0.00 0.13 0.74 -0.75 4.76 4.87 1ngrA7 ASN 335 HB2 0.01 -0.07 0.22 -0.04 2.88 2.99 1ngrA7 ASN 335 HB3 -0.00 0.05 0.14 -0.04 2.79 2.94 1ngrA7 ASN 335 HD21 -0.01 0.04 0.04 -0.04 7.03 7.07 1ngrA7 ASN 335 HD22 -0.01 0.00 0.01 -0.04 7.74 7.71 1ngrA7 LEU 336 H -0.01 0.37 0.12 -0.55 8.37 8.30 1ngrA7 LEU 336 HA 0.02 0.14 0.30 -0.75 4.35 4.05 1ngrA7 LEU 336 HB2 0.01 -0.10 -0.05 -0.04 1.64 1.46 1ngrA7 LEU 336 HB3 -0.01 -0.05 0.13 -0.04 1.64 1.67 1ngrA7 LEU 336 HG -0.04 0.10 0.02 -0.04 1.64 1.68 1ngrA7 LEU 336 HD13 -0.09 -0.01 -0.14 -0.04 0.93 0.65 1ngrA7 LEU 336 HD23 -0.12 -0.08 -0.34 -0.04 0.89 0.31 1ngrA7 TYR 337 H 0.23 0.63 0.19 -0.55 8.29 8.79 1ngrA7 TYR 337 HA 0.10 0.05 0.46 -0.75 4.56 4.42 1ngrA7 TYR 337 HB2 0.44 0.09 0.05 -0.04 3.06 3.60 1ngrA7 TYR 337 HB3 0.24 0.04 0.10 -0.04 2.98 3.32 1ngrA7 TYR 337 HD2 0.13 0.03 -0.05 -0.04 7.15 7.21 1ngrA7 TYR 337 HE2 0.01 -0.02 -0.03 -0.04 6.85 6.77 1ngrA7 SER 338 H 0.17 0.13 0.01 -0.55 8.46 8.23 1ngrA7 SER 338 HA 0.09 0.13 0.45 -0.75 4.49 4.40 1ngrA7 SER 338 HB2 0.04 -0.01 0.09 -0.04 3.95 4.03 1ngrA7 SER 338 HB3 0.09 0.14 0.17 -0.04 3.93 4.29 1ngrA7 SER 339 H 0.02 0.11 -0.91 -0.55 8.46 7.14 1ngrA7 SER 339 HA -0.00 0.06 0.38 -0.75 4.49 4.17 1ngrA7 SER 339 HB2 -0.00 -0.17 0.06 -0.04 3.95 3.80 1ngrA7 SER 339 HB3 -0.01 0.15 -0.08 -0.04 3.93 3.95 1ngrA7 LEU 340 H -0.05 0.27 -0.26 -0.55 8.37 7.78 1ngrA7 LEU 340 HA -0.04 0.05 0.67 -0.75 4.35 4.28 1ngrA7 LEU 340 HB2 -0.14 0.12 0.18 -0.04 1.64 1.75 1ngrA7 LEU 340 HB3 -0.10 -0.06 0.10 -0.04 1.64 1.54 1ngrA7 LEU 340 HG -0.06 0.02 0.07 -0.04 1.64 1.63 1ngrA7 LEU 340 HD13 -0.12 0.01 0.02 -0.04 0.93 0.80 1ngrA7 LEU 340 HD23 -0.05 -0.03 -0.00 -0.04 0.89 0.77 1ngrA7 PRO 341 HA -0.00 0.21 0.41 -0.51 4.44 4.55 1ngrA7 PRO 341 HB2 -0.00 -0.05 0.10 -0.04 2.28 2.28 1ngrA7 PRO 341 HB3 -0.00 0.12 0.06 -0.04 2.02 2.15 1ngrA7 PRO 341 HG2 -0.01 -0.07 -0.09 -0.04 2.03 1.82 1ngrA7 PRO 341 HG3 -0.01 0.04 0.07 -0.04 2.03 2.08 1ngrA7 PRO 341 HD2 -0.02 -0.05 0.19 -0.04 3.68 3.76 1ngrA7 PRO 341 HD3 -0.02 0.44 0.35 -0.04 3.65 4.38 1ngrA7 LEU 342 H -0.02 0.10 -0.40 -0.55 8.37 7.50 1ngrA7 LEU 342 HA -0.01 0.24 0.75 -0.75 4.35 4.57 1ngrA7 LEU 342 HB2 -0.01 0.07 -0.08 -0.04 1.64 1.58 1ngrA7 LEU 342 HB3 -0.02 -0.00 0.01 -0.04 1.64 1.59 1ngrA7 LEU 342 HG -0.01 -0.24 0.15 -0.04 1.64 1.50 1ngrA7 LEU 342 HD13 -0.01 0.04 0.03 -0.04 0.93 0.95 1ngrA7 LEU 342 HD23 -0.01 0.03 0.02 -0.04 0.89 0.88 1ngrA7 THR 343 H -0.01 0.23 0.14 -0.55 8.28 8.09 1ngrA7 THR 343 HA -0.01 0.04 0.18 -0.75 4.39 3.84 1ngrA7 THR 343 HB -0.01 0.08 0.06 -0.04 4.32 4.41 1ngrA7 THR 343 HG23 -0.01 0.01 0.07 -0.04 1.22 1.25 1ngrA7 LYS 344 H -0.02 0.15 -0.43 -0.55 8.42 7.56 1ngrA7 LYS 344 HA -0.02 0.03 0.58 -0.75 4.32 4.15 1ngrA7 LYS 344 HB2 -0.04 -0.01 0.06 -0.04 1.87 1.84 1ngrA7 LYS 344 HB3 -0.07 0.08 -0.03 -0.04 1.79 1.73 1ngrA7 LYS 344 HG2 -0.07 0.14 -0.03 -0.04 1.46 1.46 1ngrA7 LYS 344 HG3 -0.04 -0.09 -0.04 -0.04 1.46 1.25 1ngrA7 LYS 344 HD2 -0.02 -0.15 0.01 -0.04 1.69 1.49 1ngrA7 LYS 344 HD3 -0.03 0.08 -0.01 -0.04 1.68 1.69 1ngrA7 LYS 344 HE2 -0.02 0.25 -0.19 -0.04 2.99 2.99 1ngrA7 LYS 344 HE3 -0.01 -0.17 -0.20 -0.04 2.99 2.58 1ngrA7 ARG 345 H -0.01 0.61 -0.07 -0.55 8.46 8.44 1ngrA7 ARG 345 HA 0.06 0.08 0.66 -0.75 4.34 4.38 1ngrA7 ARG 345 HB2 0.01 0.00 -0.05 -0.04 1.90 1.83 1ngrA7 ARG 345 HB3 0.04 -0.03 -0.04 -0.04 1.80 1.73 1ngrA7 ARG 345 HG2 0.01 0.16 0.01 -0.04 1.67 1.82 1ngrA7 ARG 345 HG3 0.06 0.01 -0.03 -0.04 1.67 1.67 1ngrA7 ARG 345 HD2 0.25 -0.03 -0.07 -0.04 3.22 3.34 1ngrA7 ARG 345 HD3 0.20 -0.11 0.01 -0.04 3.22 3.27 1ngrA7 GLU 346 H 0.00 0.20 -0.29 -0.55 8.60 7.96 1ngrA7 GLU 346 HA -0.01 0.05 0.43 -0.75 4.29 4.01 1ngrA7 GLU 346 HB2 -0.00 0.11 0.13 -0.04 2.09 2.28 1ngrA7 GLU 346 HB3 -0.01 -0.00 0.04 -0.04 1.99 1.98 1ngrA7 GLU 346 HG2 -0.00 -0.06 0.03 -0.04 2.34 2.26 1ngrA7 GLU 346 HG3 -0.00 0.01 0.03 -0.04 2.34 2.33 1ngrA7 GLU 347 H -0.00 0.61 0.03 -0.55 8.60 8.69 1ngrA7 GLU 347 HA 0.00 0.01 0.41 -0.75 4.29 3.96 1ngrA7 GLU 347 HB2 -0.00 0.06 0.13 -0.04 2.09 2.23 1ngrA7 GLU 347 HB3 0.00 0.11 0.01 -0.04 1.99 2.07 1ngrA7 GLU 347 HG2 0.00 -0.05 0.08 -0.04 2.34 2.33 1ngrA7 GLU 347 HG3 -0.00 -0.02 0.01 -0.04 2.34 2.28 1ngrA7 VAL 348 H 0.02 0.30 -0.73 -0.55 8.24 7.28 1ngrA7 VAL 348 HA 0.05 -0.04 0.72 -0.75 4.13 4.11 1ngrA7 VAL 348 HB 0.09 0.16 0.21 -0.04 2.12 2.54 1ngrA7 VAL 348 HG13 0.15 -0.03 -0.06 -0.04 0.97 0.98 1ngrA7 VAL 348 HG23 0.11 0.01 -0.04 -0.04 0.95 0.99 1ngrA7 GLU 349 H 0.01 0.42 -0.12 -0.55 8.60 8.37 1ngrA7 GLU 349 HA -0.03 0.06 0.51 -0.75 4.29 4.08 1ngrA7 GLU 349 HB2 -0.02 0.13 0.12 -0.04 2.09 2.27 1ngrA7 GLU 349 HB3 -0.04 -0.06 0.05 -0.04 1.99 1.90 1ngrA7 GLU 349 HG2 -0.06 -0.05 -0.05 -0.04 2.34 2.14 1ngrA7 GLU 349 HG3 -0.03 0.11 0.03 -0.04 2.34 2.40 1ngrA7 LYS 350 H 0.01 0.32 -0.36 -0.55 8.42 7.83 1ngrA7 LYS 350 HA 0.01 0.03 0.54 -0.75 4.32 4.15 1ngrA7 LYS 350 HB2 0.00 -0.05 0.05 -0.04 1.87 1.83 1ngrA7 LYS 350 HB3 0.01 0.10 0.13 -0.04 1.79 1.99 1ngrA7 LYS 350 HG2 0.01 -0.01 -0.19 -0.04 1.46 1.23 1ngrA7 LYS 350 HG3 0.01 -0.05 -0.01 -0.04 1.46 1.36 1ngrA7 LYS 350 HD2 0.00 -0.06 0.00 -0.04 1.69 1.60 1ngrA7 LYS 350 HD3 0.01 0.20 0.05 -0.04 1.68 1.89 1ngrA7 LYS 350 HE2 0.01 -0.01 -0.11 -0.04 2.99 2.84 1ngrA7 LYS 350 HE3 0.00 -0.04 -0.04 -0.04 2.99 2.87 1ngrA7 LEU 351 H 0.02 0.37 -0.13 -0.55 8.37 8.09 1ngrA7 LEU 351 HA 0.02 0.06 0.48 -0.75 4.35 4.15 1ngrA7 LEU 351 HB2 0.04 -0.02 0.19 -0.04 1.64 1.81 1ngrA7 LEU 351 HB3 0.03 -0.11 0.01 -0.04 1.64 1.52 1ngrA7 LEU 351 HG 0.02 0.10 0.01 -0.04 1.64 1.73 1ngrA7 LEU 351 HD13 0.02 -0.00 -0.17 -0.04 0.93 0.73 1ngrA7 LEU 351 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.79 1ngrA7 LEU 352 H 0.04 0.66 0.08 -0.55 8.37 8.61 1ngrA7 LEU 352 HA 0.07 -0.02 0.56 -0.75 4.35 4.20 1ngrA7 LEU 352 HB2 0.04 0.12 0.13 -0.04 1.64 1.89 1ngrA7 LEU 352 HB3 0.09 -0.09 0.13 -0.04 1.64 1.73 1ngrA7 LEU 352 HG 0.06 0.00 0.02 -0.04 1.64 1.68 1ngrA7 LEU 352 HD13 -0.11 0.00 -0.03 -0.04 0.93 0.74 1ngrA7 LEU 352 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 1ngrA7 ASN 353 H 0.07 0.63 -0.36 -0.55 8.53 8.32 1ngrA7 ASN 353 HA 0.07 0.28 0.20 -0.75 4.76 4.56 1ngrA7 ASN 353 HB2 0.06 -0.05 0.03 -0.04 2.88 2.88 1ngrA7 ASN 353 HB3 0.04 0.30 0.05 -0.04 2.79 3.14 1ngrA7 ASN 353 HD21 0.03 0.60 0.26 -0.04 7.03 7.87 1ngrA7 ASN 353 HD22 0.02 -0.14 0.11 -0.04 7.74 7.69 1ngrA7 GLY 354 H 0.10 0.25 0.12 -0.55 8.43 8.36 1ngrA7 GLY 354 HA2 0.41 0.06 0.36 -0.51 4.01 4.32 1ngrA7 GLY 354 HA3 0.15 0.09 0.43 -0.51 4.01 4.17 1ngrA7 ASP 355 H 0.28 0.51 0.26 -0.55 8.40 8.91 1ngrA7 ASP 355 HA 0.03 0.08 0.46 -0.75 4.63 4.45 1ngrA7 ASP 355 HB2 0.06 0.19 0.11 -0.04 2.71 3.04 1ngrA7 ASP 355 HB3 0.06 -0.10 -0.15 -0.04 2.70 2.47 1ngrA7 THR 356 H 0.06 0.23 0.02 -0.55 8.28 8.03 1ngrA7 THR 356 HA 0.06 0.07 0.22 -0.75 4.39 3.99 1ngrA7 THR 356 HB 0.02 0.06 0.15 -0.04 4.32 4.51 1ngrA7 THR 356 HG23 -0.04 0.01 0.00 -0.04 1.22 1.16 1ngrA7 TRP 357 H 0.17 0.45 -0.17 -0.55 7.97 7.86 1ngrA7 TRP 357 HA -0.08 0.05 0.47 -0.75 4.62 4.30 1ngrA7 TRP 357 HB2 -0.12 -0.01 0.01 -0.04 3.23 3.07 1ngrA7 TRP 357 HB3 -0.06 0.34 -0.03 -0.04 3.23 3.44 1ngrA7 TRP 357 HD1 -0.01 0.01 0.06 -0.04 7.22 7.24 1ngrA7 TRP 357 HE1 -0.01 0.06 -0.03 -0.04 10.20 10.18 1ngrA7 TRP 357 HE3 -0.15 -0.01 -0.28 -0.04 7.59 7.11 1ngrA7 TRP 357 HZ2 0.06 0.07 -0.03 -0.04 7.44 7.50 1ngrA7 TRP 357 HZ3 0.06 0.00 -0.12 -0.04 7.13 7.03 1ngrA7 TRP 357 HH2 0.24 0.23 0.04 -0.04 7.19 7.65 1ngrA7 ARG 358 H -1.72 0.18 -0.21 -0.55 8.46 6.16 1ngrA7 ARG 358 HA -1.71 0.01 0.46 -0.75 4.34 2.35 1ngrA7 ARG 358 HB2 -0.69 0.17 0.12 -0.04 1.90 1.46 1ngrA7 ARG 358 HB3 -0.66 -0.00 -0.09 -0.04 1.80 1.01 1ngrA7 ARG 358 HG2 -1.10 -0.00 0.02 -0.04 1.67 0.55 1ngrA7 ARG 358 HG3 -0.72 -0.02 0.03 -0.04 1.67 0.91 1ngrA7 ARG 358 HD2 0.01 0.03 -0.01 -0.04 3.22 3.21 1ngrA7 ARG 358 HD3 -0.21 0.01 -0.01 -0.04 3.22 2.97 1ngrA7 HIS 359 H -0.27 0.28 -0.22 -0.55 8.41 7.65 1ngrA7 HIS 359 HA -0.18 0.03 0.44 -0.75 4.63 4.16 1ngrA7 HIS 359 HB2 -0.15 0.09 0.18 -0.04 3.26 3.35 1ngrA7 HIS 359 HB3 -0.11 0.02 0.05 -0.04 3.20 3.11 1ngrA7 HIS 359 HD2 -0.08 0.02 0.02 -0.04 6.97 6.88 1ngrA7 HIS 359 HE1 -0.09 -0.02 -0.05 -0.04 7.75 7.55 1ngrA7 LEU 360 H -0.10 0.59 -0.04 -0.55 8.37 8.28 1ngrA7 LEU 360 HA -0.10 0.02 0.35 -0.75 4.35 3.88 1ngrA7 LEU 360 HB2 -0.09 -0.04 0.06 -0.04 1.64 1.53 1ngrA7 LEU 360 HB3 -0.09 0.14 0.19 -0.04 1.64 1.84 1ngrA7 LEU 360 HG -0.27 0.01 -0.36 -0.04 1.64 0.99 1ngrA7 LEU 360 HD13 -0.19 -0.00 -0.16 -0.04 0.93 0.54 1ngrA7 LEU 360 HD23 -0.19 -0.02 -0.06 -0.04 0.89 0.58 1ngrA7 ALA 361 H -0.24 0.59 -0.24 -0.55 8.40 7.96 1ngrA7 ALA 361 HA -0.09 -0.02 0.26 -0.75 4.34 3.74 1ngrA7 ALA 361 HB3 -0.05 0.02 0.04 -0.04 1.41 1.39 1ngrA7 GLY 362 H -0.11 0.38 -0.19 -0.55 8.43 7.96 1ngrA7 GLY 362 HA2 0.05 0.18 0.50 -0.51 4.01 4.23 1ngrA7 GLY 362 HA3 -0.02 0.02 0.29 -0.51 4.01 3.80 1ngrA7 GLU 363 H -0.05 0.33 -0.14 -0.55 8.60 8.19 1ngrA7 GLU 363 HA -0.00 0.00 0.46 -0.75 4.29 4.00 1ngrA7 GLU 363 HB2 -0.06 0.06 0.15 -0.04 2.09 2.20 1ngrA7 GLU 363 HB3 -0.06 -0.05 0.04 -0.04 1.99 1.89 1ngrA7 GLU 363 HG2 -0.03 0.03 -0.07 -0.04 2.34 2.24 1ngrA7 GLU 363 HG3 -0.01 -0.04 0.08 -0.04 2.34 2.33 1ngrA7 LEU 364 H -0.08 0.36 -0.62 -0.55 8.37 7.48 1ngrA7 LEU 364 HA -0.06 0.07 0.54 -0.75 4.35 4.16 1ngrA7 LEU 364 HB2 -0.34 0.19 0.12 -0.04 1.64 1.56 1ngrA7 LEU 364 HB3 -0.83 -0.08 0.14 -0.04 1.64 0.83 1ngrA7 LEU 364 HG -0.43 0.14 -0.17 -0.04 1.64 1.14 1ngrA7 LEU 364 HD13 -0.98 -0.04 -0.13 -0.04 0.93 -0.26 1ngrA7 LEU 364 HD23 -1.19 -0.01 -0.08 -0.04 0.89 -0.43 1ngrA7 GLY 365 H 0.10 0.30 -0.66 -0.55 8.43 7.61 1ngrA7 GLY 365 HA2 0.14 0.02 0.23 -0.51 4.01 3.90 1ngrA7 GLY 365 HA3 0.22 -0.02 0.39 -0.51 4.01 4.09 1ngrA7 TYR 366 H 0.29 0.30 -0.31 -0.55 8.29 8.02 1ngrA7 TYR 366 HA 0.10 0.06 0.85 -0.75 4.56 4.82 1ngrA7 TYR 366 HB2 0.19 0.14 0.03 -0.04 3.06 3.38 1ngrA7 TYR 366 HB3 0.16 -0.09 -0.02 -0.04 2.98 2.99 1ngrA7 TYR 366 HD2 0.16 0.02 -0.28 -0.04 7.15 7.01 1ngrA7 TYR 366 HE2 0.08 -0.02 -0.08 -0.04 6.85 6.79 1ngrA7 GLN 367 H 0.15 0.14 0.11 -0.55 8.47 8.33 1ngrA7 GLN 367 HA 0.09 0.15 0.39 -0.75 4.36 4.24 1ngrA7 GLN 367 HB2 0.10 -0.05 0.09 -0.04 2.15 2.25 1ngrA7 GLN 367 HB3 0.03 -0.03 0.08 -0.04 2.02 2.06 1ngrA7 GLN 367 HG2 0.04 0.05 0.05 -0.04 2.40 2.50 1ngrA7 GLN 367 HG3 0.06 0.07 0.08 -0.04 2.39 2.55 1ngrA7 GLN 367 HE21 -0.02 -0.09 0.02 -0.04 6.97 6.85 1ngrA7 GLN 367 HE22 -0.01 0.03 0.02 -0.04 7.69 7.68 1ngrA7 PRO 368 HA 0.06 0.12 0.16 -0.51 4.44 4.27 1ngrA7 PRO 368 HB2 0.00 0.04 0.03 -0.04 2.28 2.31 1ngrA7 PRO 368 HB3 0.01 0.09 0.11 -0.04 2.02 2.18 1ngrA7 PRO 368 HG2 -0.00 0.01 0.08 -0.04 2.03 2.08 1ngrA7 PRO 368 HG3 0.00 0.10 0.08 -0.04 2.03 2.17 1ngrA7 PRO 368 HD2 0.02 0.10 0.21 -0.04 3.68 3.97 1ngrA7 PRO 368 HD3 0.04 0.22 0.21 -0.04 3.65 4.07 1ngrA7 GLU 369 H -0.03 0.15 -0.27 -0.55 8.60 7.90 1ngrA7 GLU 369 HA -0.07 0.08 0.37 -0.75 4.29 3.91 1ngrA7 GLU 369 HB2 -0.30 0.02 -0.00 -0.04 2.09 1.76 1ngrA7 GLU 369 HB3 -0.19 0.05 0.02 -0.04 1.99 1.83 1ngrA7 GLU 369 HG2 -0.11 0.06 0.00 -0.04 2.34 2.25 1ngrA7 GLU 369 HG3 -0.07 0.01 0.01 -0.04 2.34 2.25 1ngrA7 HIS 370 H -0.05 0.38 -0.25 -0.55 8.41 7.95 1ngrA7 HIS 370 HA -0.32 0.06 0.41 -0.75 4.63 4.02 1ngrA7 HIS 370 HB2 0.08 0.18 -0.03 -0.04 3.26 3.45 1ngrA7 HIS 370 HB3 -0.41 0.00 -0.07 -0.04 3.20 2.68 1ngrA7 HIS 370 HD2 -0.08 -0.02 0.03 -0.04 6.97 6.85 1ngrA7 HIS 370 HE1 -0.13 0.03 -0.03 -0.04 7.75 7.58 1ngrA7 ILE 371 H 0.17 0.25 -0.28 -0.55 8.25 7.84 1ngrA7 ILE 371 HA 0.65 0.02 0.25 -0.75 4.18 4.35 1ngrA7 ILE 371 HB 0.08 0.06 0.07 -0.04 1.89 2.06 1ngrA7 ILE 371 HG12 0.24 -0.03 -0.19 -0.04 1.49 1.48 1ngrA7 ILE 371 HG13 0.20 0.12 -0.21 -0.04 1.21 1.28 1ngrA7 ILE 371 HG23 -0.13 0.00 -0.04 -0.04 0.93 0.72 1ngrA7 ILE 371 HD13 0.01 0.04 -0.11 -0.04 0.88 0.78 1ngrA7 ASP 372 H 0.09 0.63 -0.13 -0.55 8.40 8.44 1ngrA7 ASP 372 HA 0.22 0.07 0.58 -0.75 4.63 4.76 1ngrA7 ASP 372 HB2 0.05 0.09 0.10 -0.04 2.71 2.90 1ngrA7 ASP 372 HB3 0.10 0.00 -0.02 -0.04 2.70 2.75 1ngrA7 SER 373 H 0.01 0.50 -0.19 -0.55 8.46 8.23 1ngrA7 SER 373 HA 0.08 0.04 0.33 -0.75 4.49 4.18 1ngrA7 SER 373 HB2 -0.10 0.07 0.15 -0.04 3.95 4.03 1ngrA7 SER 373 HB3 -0.17 0.05 0.19 -0.04 3.93 3.95 1ngrA7 PHE 374 H 0.22 0.47 -0.51 -0.55 8.34 7.97 1ngrA7 PHE 374 HA 0.06 0.01 0.02 -0.75 4.62 3.95 1ngrA7 PHE 374 HB2 0.42 0.19 0.10 -0.04 3.15 3.82 1ngrA7 PHE 374 HB3 -0.19 -0.15 -0.06 -0.04 3.06 2.62 1ngrA7 PHE 374 HD2 0.25 -0.04 -0.21 -0.04 7.28 7.25 1ngrA7 PHE 374 HE2 0.23 0.04 -0.17 -0.04 7.38 7.44 1ngrA7 PHE 374 HZ 0.27 0.00 -0.07 -0.04 7.32 7.48 1ngrA7 THR 375 H 0.38 0.37 -0.14 -0.55 8.28 8.34 1ngrA7 THR 375 HA 0.08 0.05 0.69 -0.75 4.39 4.46 1ngrA7 THR 375 HB 0.55 -0.08 0.10 -0.04 4.32 4.85 1ngrA7 THR 375 HG23 0.16 0.03 0.04 -0.04 1.22 1.40 1ngrA7 HIS 376 H 0.25 0.12 -0.55 -0.55 8.41 7.68 1ngrA7 HIS 376 HA 0.05 0.10 0.75 -0.75 4.63 4.78 1ngrA7 HIS 376 HB2 0.04 0.03 0.06 -0.04 3.26 3.35 1ngrA7 HIS 376 HB3 0.03 -0.06 -0.04 -0.04 3.20 3.09 1ngrA7 HIS 376 HD2 0.02 -0.02 -0.00 -0.04 6.97 6.93 1ngrA7 HIS 376 HE1 0.04 -0.06 -0.06 -0.04 7.75 7.63 1ngrA7 GLU 377 H 0.16 0.44 0.05 -0.55 8.60 8.71 1ngrA7 GLU 377 HA 0.08 0.02 0.50 -0.75 4.29 4.13 1ngrA7 GLU 377 HB2 0.17 0.08 0.04 -0.04 2.09 2.34 1ngrA7 GLU 377 HB3 0.10 -0.14 0.06 -0.04 1.99 1.98 1ngrA7 GLU 377 HG2 0.08 -0.06 0.05 -0.04 2.34 2.37 1ngrA7 GLU 377 HG3 0.09 0.06 0.07 -0.04 2.34 2.52 1ngrA7 ALA 378 H 0.04 0.07 0.11 -0.55 8.40 8.07 1ngrA7 ALA 378 HA 0.01 0.08 0.16 -0.75 4.34 3.83 1ngrA7 ALA 378 HB3 0.00 -0.01 0.08 -0.04 1.41 1.44 1ngrA7 CYS 379 H -0.03 0.17 -0.11 -0.55 8.50 7.98 1ngrA7 CYS 379 HA -0.09 0.27 0.12 -0.75 4.58 4.13 1ngrA7 CYS 379 HB2 -0.09 -0.11 0.02 -0.04 2.97 2.74 1ngrA7 CYS 379 HB3 -0.16 -0.13 -0.05 -0.04 2.97 2.60 1ngrA7 PRO 380 HA -0.45 0.11 0.38 -0.51 4.44 3.97 1ngrA7 PRO 380 HB2 -2.68 -0.02 -0.03 -0.04 2.28 -0.49 1ngrA7 PRO 380 HB3 -0.91 0.09 -0.27 -0.04 2.02 0.89 1ngrA7 PRO 380 HG2 -0.78 -0.11 0.11 -0.04 2.03 1.21 1ngrA7 PRO 380 HG3 -0.35 0.09 0.06 -0.04 2.03 1.78 1ngrA7 PRO 380 HD2 -0.22 0.07 0.18 -0.04 3.68 3.67 1ngrA7 PRO 380 HD3 -0.16 0.34 0.16 -0.04 3.65 3.95 1ngrA7 VAL 381 H -0.77 0.21 -0.00 -0.55 8.24 7.13 1ngrA7 VAL 381 HA -0.43 0.02 0.24 -0.75 4.13 3.21 1ngrA7 VAL 381 HB -0.23 0.01 0.05 -0.04 2.12 1.90 1ngrA7 VAL 381 HG13 -0.10 0.03 -0.11 -0.04 0.97 0.74 1ngrA7 VAL 381 HG23 -0.37 0.07 0.06 -0.04 0.95 0.66 1ngrA7 ARG 382 H -0.21 0.05 -0.58 -0.55 8.46 7.16 1ngrA7 ARG 382 HA -0.08 0.08 0.49 -0.75 4.34 4.07 1ngrA7 ARG 382 HB2 -0.08 0.07 0.07 -0.04 1.90 1.92 1ngrA7 ARG 382 HB3 -0.04 0.01 -0.05 -0.04 1.80 1.68 1ngrA7 ARG 382 HG2 -0.09 -0.06 -0.06 -0.04 1.67 1.42 1ngrA7 ARG 382 HG3 -0.05 0.04 -0.05 -0.04 1.67 1.57 1ngrA7 ARG 382 HD2 -0.03 0.02 -0.06 -0.04 3.22 3.12 1ngrA7 ARG 382 HD3 -0.05 -0.00 -0.10 -0.04 3.22 3.03 1ngrA7 ALA 383 H -0.13 0.61 0.13 -0.55 8.40 8.46 1ngrA7 ALA 383 HA 0.02 0.05 0.37 -0.75 4.34 4.02 1ngrA7 ALA 383 HB3 0.13 0.01 0.12 -0.04 1.41 1.64 1ngrA7 LEU 384 H -0.41 0.72 -0.28 -0.55 8.37 7.85 1ngrA7 LEU 384 HA -1.17 0.02 0.27 -0.75 4.35 2.71 1ngrA7 LEU 384 HB2 -0.93 0.01 -0.27 -0.04 1.64 0.40 1ngrA7 LEU 384 HB3 -0.45 0.07 -0.06 -0.04 1.64 1.16 1ngrA7 LEU 384 HG -0.35 0.00 -0.23 -0.04 1.64 1.02 1ngrA7 LEU 384 HD13 -0.47 -0.01 -0.09 -0.04 0.93 0.33 1ngrA7 LEU 384 HD23 -0.16 -0.01 -0.15 -0.04 0.89 0.53 1ngrA7 LEU 385 H -0.17 0.52 -0.12 -0.55 8.37 8.06 1ngrA7 LEU 385 HA 0.04 0.01 0.40 -0.75 4.35 4.05 1ngrA7 LEU 385 HB2 0.02 0.12 0.08 -0.04 1.64 1.82 1ngrA7 LEU 385 HB3 0.17 -0.03 0.03 -0.04 1.64 1.78 1ngrA7 LEU 385 HG -0.15 0.11 0.10 -0.04 1.64 1.65 1ngrA7 LEU 385 HD13 0.11 -0.01 -0.02 -0.04 0.93 0.98 1ngrA7 LEU 385 HD23 -0.44 -0.03 -0.10 -0.04 0.89 0.29 1ngrA7 ALA 386 H -0.01 0.28 -0.35 -0.55 8.40 7.77 1ngrA7 ALA 386 HA 0.05 0.13 0.56 -0.75 4.34 4.32 1ngrA7 ALA 386 HB3 0.04 0.00 0.04 -0.04 1.41 1.45 1ngrA7 SER 387 H 0.10 0.52 -0.13 -0.55 8.46 8.40 1ngrA7 SER 387 HA 0.14 0.10 0.37 -0.75 4.49 4.35 1ngrA7 SER 387 HB2 0.30 0.02 0.09 -0.04 3.95 4.32 1ngrA7 SER 387 HB3 0.52 -0.00 0.11 -0.04 3.93 4.52 1ngrA7 TRP 388 H 0.19 0.65 0.15 -0.55 7.97 8.41 1ngrA7 TRP 388 HA -0.24 0.03 0.51 -0.75 4.62 4.16 1ngrA7 TRP 388 HB2 -0.38 -0.03 0.15 -0.04 3.23 2.93 1ngrA7 TRP 388 HB3 -0.25 0.04 0.12 -0.04 3.23 3.09 1ngrA7 TRP 388 HD1 -1.75 -0.00 0.04 -0.04 7.22 5.47 1ngrA7 TRP 388 HE1 -0.21 0.22 0.02 -0.04 10.20 10.19 1ngrA7 TRP 388 HE3 -0.21 0.02 -0.10 -0.04 7.59 7.26 1ngrA7 TRP 388 HZ2 -0.05 0.05 -0.10 -0.04 7.44 7.29 1ngrA7 TRP 388 HZ3 0.01 0.03 -0.11 -0.04 7.13 7.02 1ngrA7 TRP 388 HH2 0.00 -0.03 -0.08 -0.04 7.19 7.04 1ngrA7 GLY 389 H 0.11 0.18 -0.52 -0.55 8.43 7.65 1ngrA7 GLY 389 HA2 -0.22 -0.00 0.31 -0.51 4.01 3.59 1ngrA7 GLY 389 HA3 0.05 0.16 0.33 -0.51 4.01 4.04 1ngrA7 ALA 390 H -0.07 0.31 -0.87 -0.55 8.40 7.22 1ngrA7 ALA 390 HA -0.03 0.12 0.78 -0.75 4.34 4.45 1ngrA7 ALA 390 HB3 0.02 0.04 0.09 -0.04 1.41 1.52 1ngrA7 GLN 391 H -0.21 0.37 0.13 -0.55 8.47 8.22 1ngrA7 GLN 391 HA -0.07 0.09 0.71 -0.75 4.36 4.33 1ngrA7 GLN 391 HB2 -0.08 -0.07 0.12 -0.04 2.15 2.08 1ngrA7 GLN 391 HB3 -0.07 0.09 0.16 -0.04 2.02 2.15 1ngrA7 GLN 391 HG2 -0.60 0.22 0.14 -0.04 2.40 2.11 1ngrA7 GLN 391 HG3 -0.32 -0.32 -0.27 -0.04 2.39 1.44 1ngrA7 GLN 391 HE21 -1.14 0.44 0.24 -0.04 6.97 6.47 1ngrA7 GLN 391 HE22 -0.84 0.03 0.03 -0.04 7.69 6.87 1ngrA7 ASP 392 H -0.08 0.13 0.15 -0.55 8.40 8.06 1ngrA7 ASP 392 HA -0.09 0.20 0.34 -0.75 4.63 4.33 1ngrA7 ASP 392 HB2 -0.04 0.00 0.11 -0.04 2.71 2.74 1ngrA7 ASP 392 HB3 -0.04 -0.07 0.08 -0.04 2.70 2.62 1ngrA7 SER 393 H -0.11 0.03 -0.17 -0.55 8.46 7.67 1ngrA7 SER 393 HA -0.06 0.09 0.42 -0.75 4.49 4.18 1ngrA7 SER 393 HB2 -0.01 0.02 0.08 -0.04 3.95 3.99 1ngrA7 SER 393 HB3 -0.02 0.00 0.08 -0.04 3.93 3.95 1ngrA7 ALA 394 H -0.38 0.39 -0.77 -0.55 8.40 7.09 1ngrA7 ALA 394 HA -1.32 0.09 0.47 -0.75 4.34 2.81 1ngrA7 ALA 394 HB3 -1.51 0.04 0.03 -0.04 1.41 -0.06 1ngrA7 THR 395 H -0.02 0.44 -0.33 -0.55 8.28 7.82 1ngrA7 THR 395 HA 0.04 0.20 0.13 -0.75 4.39 4.01 1ngrA7 THR 395 HB 0.06 -0.09 0.07 -0.04 4.32 4.33 1ngrA7 THR 395 HG23 0.00 0.03 -0.13 -0.04 1.22 1.08 1ngrA7 LEU 396 H 0.10 0.62 0.22 -0.55 8.37 8.75 1ngrA7 LEU 396 HA 0.34 0.08 0.51 -0.75 4.35 4.52 1ngrA7 LEU 396 HB2 0.02 0.20 0.06 -0.04 1.64 1.88 1ngrA7 LEU 396 HB3 0.04 -0.04 0.07 -0.04 1.64 1.68 1ngrA7 LEU 396 HG -0.06 0.09 -0.01 -0.04 1.64 1.62 1ngrA7 LEU 396 HD13 0.06 -0.02 -0.09 -0.04 0.93 0.85 1ngrA7 LEU 396 HD23 -0.37 0.02 0.06 -0.04 0.89 0.55 1ngrA7 ASP 397 H 0.10 0.15 -0.13 -0.55 8.40 7.97 1ngrA7 ASP 397 HA 0.08 0.08 0.21 -0.75 4.63 4.25 1ngrA7 ASP 397 HB2 0.06 0.05 0.05 -0.04 2.71 2.82 1ngrA7 ASP 397 HB3 0.05 0.05 0.06 -0.04 2.70 2.82 1ngrA7 ALA 398 H 0.22 0.15 -0.64 -0.55 8.40 7.57 1ngrA7 ALA 398 HA 0.16 0.09 0.45 -0.75 4.34 4.29 1ngrA7 ALA 398 HB3 0.43 0.06 0.09 -0.04 1.41 1.95 1ngrA7 LEU 399 H 0.38 0.46 -0.09 -0.55 8.37 8.58 1ngrA7 LEU 399 HA -0.34 0.07 0.35 -0.75 4.35 3.67 1ngrA7 LEU 399 HB2 -0.43 0.04 0.06 -0.04 1.64 1.27 1ngrA7 LEU 399 HB3 0.16 0.09 0.08 -0.04 1.64 1.94 1ngrA7 LEU 399 HG -0.55 -0.04 0.02 -0.04 1.64 1.03 1ngrA7 LEU 399 HD13 -1.20 0.00 -0.05 -0.04 0.93 -0.36 1ngrA7 LEU 399 HD23 -0.09 -0.00 -0.22 -0.04 0.89 0.53 1ngrA7 LEU 400 H 0.12 0.60 -0.16 -0.55 8.37 8.38 1ngrA7 LEU 400 HA 0.04 0.00 0.32 -0.75 4.35 3.96 1ngrA7 LEU 400 HB2 0.08 0.04 -0.03 -0.04 1.64 1.69 1ngrA7 LEU 400 HB3 0.08 0.02 0.02 -0.04 1.64 1.72 1ngrA7 LEU 400 HG 0.03 -0.07 -0.21 -0.04 1.64 1.34 1ngrA7 LEU 400 HD13 0.03 0.01 -0.11 -0.04 0.93 0.82 1ngrA7 LEU 400 HD23 0.04 0.00 -0.10 -0.04 0.89 0.79 1ngrA7 ALA 401 H 0.05 0.42 -0.35 -0.55 8.40 7.98 1ngrA7 ALA 401 HA 0.02 -0.00 0.52 -0.75 4.34 4.12 1ngrA7 ALA 401 HB3 0.04 0.03 0.10 -0.04 1.41 1.55 1ngrA7 ALA 402 H -0.01 0.64 -0.11 -0.55 8.40 8.38 1ngrA7 ALA 402 HA -0.02 0.07 0.45 -0.75 4.34 4.07 1ngrA7 ALA 402 HB3 -0.13 0.02 -0.03 -0.04 1.41 1.24 1ngrA7 LEU 403 H -0.07 0.70 -0.18 -0.55 8.37 8.28 1ngrA7 LEU 403 HA -0.05 -0.02 0.38 -0.75 4.35 3.90 1ngrA7 LEU 403 HB2 -0.02 0.21 0.11 -0.04 1.64 1.89 1ngrA7 LEU 403 HB3 -0.02 -0.05 -0.19 -0.04 1.64 1.34 1ngrA7 LEU 403 HG -0.08 0.07 -0.02 -0.04 1.64 1.57 1ngrA7 LEU 403 HD13 0.01 -0.03 -0.17 -0.04 0.93 0.70 1ngrA7 LEU 403 HD23 -0.03 -0.00 0.00 -0.04 0.89 0.81 1ngrA7 ARG 404 H -0.01 0.49 -0.31 -0.55 8.46 8.08 1ngrA7 ARG 404 HA -0.01 -0.10 0.35 -0.75 4.34 3.82 1ngrA7 ARG 404 HB2 0.00 0.12 0.13 -0.04 1.90 2.11 1ngrA7 ARG 404 HB3 0.00 0.16 0.18 -0.04 1.80 2.11 1ngrA7 ARG 404 HG2 0.01 -0.00 -0.01 -0.04 1.67 1.63 1ngrA7 ARG 404 HG3 0.00 -0.01 -0.00 -0.04 1.67 1.62 1ngrA7 ARG 404 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 1ngrA7 ARG 404 HD3 -0.00 -0.08 0.02 -0.04 3.22 3.12 1ngrA7 ARG 405 H -0.01 0.55 -0.34 -0.55 8.46 8.11 1ngrA7 ARG 405 HA -0.01 0.02 0.54 -0.75 4.34 4.14 1ngrA7 ARG 405 HB2 0.00 -0.05 0.11 -0.04 1.90 1.92 1ngrA7 ARG 405 HB3 -0.01 0.20 0.22 -0.04 1.80 2.17 1ngrA7 ARG 405 HG2 0.00 -0.01 0.06 -0.04 1.67 1.69 1ngrA7 ARG 405 HG3 -0.01 0.01 -0.02 -0.04 1.67 1.61 1ngrA7 ARG 405 HD2 -0.00 -0.01 0.17 -0.04 3.22 3.34 1ngrA7 ARG 405 HD3 0.00 -0.03 0.06 -0.04 3.22 3.22 1ngrA7 ILE 406 H -0.03 0.38 -0.26 -0.55 8.25 7.80 1ngrA7 ILE 406 HA -0.03 0.19 0.72 -0.75 4.18 4.30 1ngrA7 ILE 406 HB -0.06 -0.06 0.18 -0.04 1.89 1.90 1ngrA7 ILE 406 HG12 -0.04 0.07 0.08 -0.04 1.49 1.56 1ngrA7 ILE 406 HG13 -0.06 -0.09 0.02 -0.04 1.21 1.04 1ngrA7 ILE 406 HG23 -0.02 0.00 -0.07 -0.04 0.93 0.81 1ngrA7 ILE 406 HD13 -0.05 0.04 -0.11 -0.04 0.88 0.73 1ngrA7 GLN 407 H -0.02 0.38 -0.48 -0.55 8.47 7.80 1ngrA7 GLN 407 HA -0.02 0.08 0.34 -0.75 4.36 4.01 1ngrA7 GLN 407 HB2 -0.02 0.06 -0.07 -0.04 2.15 2.09 1ngrA7 GLN 407 HB3 -0.02 0.07 0.09 -0.04 2.02 2.11 1ngrA7 GLN 407 HG2 -0.01 -0.10 0.17 -0.04 2.40 2.42 1ngrA7 GLN 407 HG3 -0.01 0.04 0.08 -0.04 2.39 2.46 1ngrA7 GLN 407 HE21 -0.02 -0.08 0.25 -0.04 6.97 7.08 1ngrA7 GLN 407 HE22 -0.02 -0.01 0.08 -0.04 7.69 7.70 1ngrA7 ARG 408 H -0.03 0.42 -0.48 -0.55 8.46 7.81 1ngrA7 ARG 408 HA -0.03 0.11 0.66 -0.75 4.34 4.32 1ngrA7 ARG 408 HB2 -0.04 0.05 0.12 -0.04 1.90 1.98 1ngrA7 ARG 408 HB3 -0.03 -0.09 0.16 -0.04 1.80 1.79 1ngrA7 ARG 408 HG2 -0.07 0.25 -0.09 -0.04 1.67 1.72 1ngrA7 ARG 408 HG3 -0.08 -0.04 0.04 -0.04 1.67 1.55 1ngrA7 ARG 408 HD2 -0.05 -0.01 0.04 -0.04 3.22 3.15 1ngrA7 ARG 408 HD3 -0.09 0.06 0.00 -0.04 3.22 3.16 1ngrA7 ALA 409 H -0.02 0.75 -0.34 -0.55 8.40 8.25 1ngrA7 ALA 409 HA -0.00 0.06 0.18 -0.75 4.34 3.82 1ngrA7 ALA 409 HB3 -0.01 0.04 0.03 -0.04 1.41 1.43 1ngrA7 ASP 410 H -0.01 0.14 -0.28 -0.55 8.40 7.71 1ngrA7 ASP 410 HA -0.00 0.08 0.42 -0.75 4.63 4.37 1ngrA7 ASP 410 HB2 -0.00 0.06 0.02 -0.04 2.71 2.75 1ngrA7 ASP 410 HB3 -0.01 0.04 0.09 -0.04 2.70 2.78 1ngrA7 ILE 411 H -0.00 0.24 -0.26 -0.55 8.25 7.67 1ngrA7 ILE 411 HA 0.02 0.09 0.40 -0.75 4.18 3.93 1ngrA7 ILE 411 HB 0.01 0.10 -0.04 -0.04 1.89 1.92 1ngrA7 ILE 411 HG12 0.01 0.07 -0.07 -0.04 1.49 1.46 1ngrA7 ILE 411 HG13 -0.00 -0.07 0.03 -0.04 1.21 1.13 1ngrA7 ILE 411 HG23 0.04 -0.01 -0.15 -0.04 0.93 0.77 1ngrA7 ILE 411 HD13 0.01 -0.02 -0.06 -0.04 0.88 0.77 1ngrA7 VAL 412 H 0.01 0.16 -0.35 -0.55 8.24 7.50 1ngrA7 VAL 412 HA 0.03 0.06 0.30 -0.75 4.13 3.76 1ngrA7 VAL 412 HB 0.01 0.08 0.09 -0.04 2.12 2.26 1ngrA7 VAL 412 HG13 0.02 -0.01 -0.12 -0.04 0.97 0.82 1ngrA7 VAL 412 HG23 0.00 0.05 -0.07 -0.04 0.95 0.89 1ngrA7 GLU 413 H 0.01 0.66 -0.05 -0.55 8.60 8.67 1ngrA7 GLU 413 HA 0.01 0.05 0.49 -0.75 4.29 4.08 1ngrA7 GLU 413 HB2 0.00 0.10 0.13 -0.04 2.09 2.28 1ngrA7 GLU 413 HB3 0.00 -0.02 0.03 -0.04 1.99 1.95 1ngrA7 GLU 413 HG2 0.00 -0.01 -0.00 -0.04 2.34 2.29 1ngrA7 GLU 413 HG3 0.00 -0.01 0.04 -0.04 2.34 2.33 1ngrA7 SER 414 H 0.01 0.38 -0.33 -0.55 8.46 7.97 1ngrA7 SER 414 HA 0.00 -0.04 0.32 -0.75 4.49 4.02 1ngrA7 SER 414 HB2 0.01 0.03 0.10 -0.04 3.95 4.05 1ngrA7 SER 414 HB3 0.01 0.12 0.06 -0.04 3.93 4.09 1ngrA7 LEU 415 H 0.01 0.46 -0.27 -0.55 8.37 8.03 1ngrA7 LEU 415 HA -0.02 0.00 0.39 -0.75 4.35 3.97 1ngrA7 LEU 415 HB2 0.04 0.06 0.20 -0.04 1.64 1.90 1ngrA7 LEU 415 HB3 0.02 -0.05 -0.10 -0.04 1.64 1.47 1ngrA7 LEU 415 HG 0.08 0.00 -0.02 -0.04 1.64 1.65 1ngrA7 LEU 415 HD13 0.19 -0.04 -0.14 -0.04 0.93 0.90 1ngrA7 LEU 415 HD23 -0.10 -0.01 0.00 -0.04 0.89 0.74 1ngrA7 CYS 416 H 0.00 0.29 -0.46 -0.55 8.50 7.78 1ngrA7 CYS 416 HA -0.01 -0.01 0.55 -0.75 4.58 4.36 1ngrA7 CYS 416 HB2 0.00 -0.03 0.11 -0.04 2.97 3.02 1ngrA7 CYS 416 HB3 -0.00 0.10 0.13 -0.04 2.97 3.16 1ngrA7 SER 417 H -0.01 0.23 -0.14 -0.55 8.46 8.00 1ngrA7 SER 417 HA -0.02 0.07 0.34 -0.75 4.49 4.13 1ngrA7 SER 417 HB2 -0.01 -0.06 0.02 -0.04 3.95 3.87 1ngrA7 SER 417 HB3 -0.01 0.08 0.01 -0.04 3.93 3.97 1ngrA7 GLU 418 H -0.00 0.18 0.08 -0.55 8.60 8.30 1ngrA7 GLU 418 HA -0.00 0.02 0.14 -0.75 4.29 3.70 1ngrA7 GLU 418 HB2 -0.00 0.05 0.20 -0.04 2.09 2.29 1ngrA7 GLU 418 HB3 -0.00 0.10 0.24 -0.04 1.99 2.29 1ngrA7 GLU 418 HG2 -0.00 -0.01 0.03 -0.04 2.34 2.31 1ngrA7 GLU 418 HG3 -0.00 -0.04 0.04 -0.04 2.34 2.30