============================================================================= 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 2.280 4.421 -3.227 -99.200 -91.000 TRP 24 1.040 -0.049 -2.171 6.822 -99.200 -91.000 TRP6 24 1.020 0.262 -4.307 5.775 -99.200 -91.000 HIS 26 0.900 -8.227 -2.303 8.453 -99.200 -91.000 TYR 33 0.840 0.016 -9.238 -3.317 -99.200 -91.000 HIS 37 0.900 0.210 -12.778 -0.965 -99.200 -91.000 PHE 41 1.000 3.232 -7.584 1.545 -99.200 -91.000 HIS 43 0.900 5.586 -12.324 10.977 -99.200 -91.000 TRP 55 1.040 -0.628 -3.955 -5.264 -99.200 -91.000 TRP6 55 1.020 -0.709 -1.765 -6.210 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ngrA12 GLY 334 HA2 -0.00 0.01 0.14 -0.51 4.01 3.65 1ngrA12 GLY 334 HA3 -0.01 -0.10 0.25 -0.51 4.01 3.64 1ngrA12 ASN 335 H -0.00 0.06 0.15 -0.55 8.53 8.19 1ngrA12 ASN 335 HA 0.01 0.13 0.74 -0.75 4.76 4.87 1ngrA12 ASN 335 HB2 0.01 -0.03 0.14 -0.04 2.88 2.96 1ngrA12 ASN 335 HB3 0.02 0.11 0.10 -0.04 2.79 2.98 1ngrA12 ASN 335 HD21 0.02 -0.00 0.03 -0.04 7.03 7.03 1ngrA12 ASN 335 HD22 0.01 0.00 0.02 -0.04 7.74 7.73 1ngrA12 LEU 336 H 0.02 0.13 0.12 -0.55 8.37 8.09 1ngrA12 LEU 336 HA 0.05 0.20 0.72 -0.75 4.35 4.57 1ngrA12 LEU 336 HB2 0.02 0.02 0.08 -0.04 1.64 1.72 1ngrA12 LEU 336 HB3 0.06 -0.10 -0.15 -0.04 1.64 1.41 1ngrA12 LEU 336 HG -0.05 0.05 0.00 -0.04 1.64 1.60 1ngrA12 LEU 336 HD13 -0.04 0.06 0.02 -0.04 0.93 0.93 1ngrA12 LEU 336 HD23 0.00 -0.02 0.19 -0.04 0.89 1.02 1ngrA12 TYR 337 H 0.24 0.29 0.13 -0.55 8.29 8.40 1ngrA12 TYR 337 HA 0.07 0.15 0.36 -0.75 4.56 4.38 1ngrA12 TYR 337 HB2 0.23 0.05 0.03 -0.04 3.06 3.33 1ngrA12 TYR 337 HB3 0.16 0.03 0.17 -0.04 2.98 3.30 1ngrA12 TYR 337 HD2 0.10 0.01 0.01 -0.04 7.15 7.23 1ngrA12 TYR 337 HE2 -0.01 -0.00 -0.04 -0.04 6.85 6.76 1ngrA12 SER 338 H 0.20 0.19 0.11 -0.55 8.46 8.41 1ngrA12 SER 338 HA 0.05 0.29 0.36 -0.75 4.49 4.44 1ngrA12 SER 338 HB2 0.06 0.01 0.04 -0.04 3.95 4.02 1ngrA12 SER 338 HB3 0.03 0.04 0.06 -0.04 3.93 4.02 1ngrA12 SER 339 H 0.11 0.04 -1.36 -0.55 8.46 6.71 1ngrA12 SER 339 HA 0.04 0.06 0.50 -0.75 4.49 4.33 1ngrA12 SER 339 HB2 0.05 -0.13 -0.10 -0.04 3.95 3.73 1ngrA12 SER 339 HB3 0.06 0.11 -0.08 -0.04 3.93 3.99 1ngrA12 LEU 340 H 0.10 0.53 -0.05 -0.55 8.37 8.40 1ngrA12 LEU 340 HA 0.04 0.06 0.63 -0.75 4.35 4.32 1ngrA12 LEU 340 HB2 0.10 0.20 0.13 -0.04 1.64 2.03 1ngrA12 LEU 340 HB3 0.05 -0.25 -0.10 -0.04 1.64 1.29 1ngrA12 LEU 340 HG 0.10 -0.04 0.02 -0.04 1.64 1.67 1ngrA12 LEU 340 HD13 0.04 -0.03 0.04 -0.04 0.93 0.94 1ngrA12 LEU 340 HD23 0.08 0.05 0.01 -0.04 0.89 0.99 1ngrA12 PRO 341 HA 0.01 0.25 0.18 -0.51 4.44 4.37 1ngrA12 PRO 341 HB2 0.01 -0.01 0.00 -0.04 2.28 2.24 1ngrA12 PRO 341 HB3 0.01 0.10 0.09 -0.04 2.02 2.18 1ngrA12 PRO 341 HG2 0.01 -0.16 0.11 -0.04 2.03 1.94 1ngrA12 PRO 341 HG3 0.01 0.08 0.10 -0.04 2.03 2.17 1ngrA12 PRO 341 HD2 0.02 -0.06 0.20 -0.04 3.68 3.80 1ngrA12 PRO 341 HD3 0.02 0.42 0.25 -0.04 3.65 4.30 1ngrA12 LEU 342 H 0.01 -0.03 -0.24 -0.55 8.37 7.56 1ngrA12 LEU 342 HA -0.02 0.24 0.72 -0.75 4.35 4.54 1ngrA12 LEU 342 HB2 -0.01 0.15 -0.22 -0.04 1.64 1.52 1ngrA12 LEU 342 HB3 -0.00 -0.10 0.06 -0.04 1.64 1.55 1ngrA12 LEU 342 HG -0.01 -0.06 -0.19 -0.04 1.64 1.34 1ngrA12 LEU 342 HD13 -0.02 0.01 -0.04 -0.04 0.93 0.83 1ngrA12 LEU 342 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.82 1ngrA12 THR 343 H 0.00 0.18 0.10 -0.55 8.28 8.01 1ngrA12 THR 343 HA -0.01 0.09 0.08 -0.75 4.39 3.81 1ngrA12 THR 343 HB 0.00 0.07 0.03 -0.04 4.32 4.38 1ngrA12 THR 343 HG23 -0.00 0.03 0.06 -0.04 1.22 1.27 1ngrA12 LYS 344 H 0.01 0.12 0.00 -0.55 8.42 8.00 1ngrA12 LYS 344 HA 0.02 0.07 0.48 -0.75 4.32 4.13 1ngrA12 LYS 344 HB2 0.03 0.03 0.12 -0.04 1.87 2.01 1ngrA12 LYS 344 HB3 0.05 0.03 0.08 -0.04 1.79 1.91 1ngrA12 LYS 344 HG2 0.10 0.03 -0.12 -0.04 1.46 1.44 1ngrA12 LYS 344 HG3 0.05 -0.05 0.07 -0.04 1.46 1.49 1ngrA12 LYS 344 HD2 0.04 -0.01 0.03 -0.04 1.69 1.71 1ngrA12 LYS 344 HD3 0.06 0.02 0.02 -0.04 1.68 1.73 1ngrA12 LYS 344 HE2 0.09 0.01 -0.01 -0.04 2.99 3.04 1ngrA12 LYS 344 HE3 0.06 -0.10 0.00 -0.04 2.99 2.91 1ngrA12 ARG 345 H -0.01 0.39 -0.25 -0.55 8.46 8.04 1ngrA12 ARG 345 HA -0.09 -0.01 0.40 -0.75 4.34 3.89 1ngrA12 ARG 345 HB2 -0.07 0.20 -0.03 -0.04 1.90 1.96 1ngrA12 ARG 345 HB3 -0.17 -0.05 -0.03 -0.04 1.80 1.51 1ngrA12 ARG 345 HG2 -0.26 -0.08 -0.09 -0.04 1.67 1.19 1ngrA12 ARG 345 HG3 -0.03 0.01 -0.11 -0.04 1.67 1.50 1ngrA12 ARG 345 HD2 -0.22 -0.05 -0.09 -0.04 3.22 2.82 1ngrA12 ARG 345 HD3 -0.08 -0.09 -0.34 -0.04 3.22 2.68 1ngrA12 GLU 346 H -0.03 0.42 -0.53 -0.55 8.60 7.91 1ngrA12 GLU 346 HA -0.05 0.04 0.64 -0.75 4.29 4.17 1ngrA12 GLU 346 HB2 -0.02 0.13 0.09 -0.04 2.09 2.26 1ngrA12 GLU 346 HB3 -0.02 -0.02 0.03 -0.04 1.99 1.94 1ngrA12 GLU 346 HG2 -0.04 -0.01 -0.11 -0.04 2.34 2.14 1ngrA12 GLU 346 HG3 -0.02 0.05 -0.25 -0.04 2.34 2.08 1ngrA12 GLU 347 H -0.01 0.34 -0.01 -0.55 8.60 8.38 1ngrA12 GLU 347 HA -0.00 0.05 0.53 -0.75 4.29 4.12 1ngrA12 GLU 347 HB2 0.01 -0.01 0.13 -0.04 2.09 2.18 1ngrA12 GLU 347 HB3 0.02 0.17 0.22 -0.04 1.99 2.36 1ngrA12 GLU 347 HG2 0.02 0.01 0.01 -0.04 2.34 2.33 1ngrA12 GLU 347 HG3 0.02 -0.02 -0.15 -0.04 2.34 2.15 1ngrA12 VAL 348 H -0.01 0.43 -0.23 -0.55 8.24 7.88 1ngrA12 VAL 348 HA 0.02 -0.03 0.40 -0.75 4.13 3.78 1ngrA12 VAL 348 HB -0.13 0.21 0.11 -0.04 2.12 2.26 1ngrA12 VAL 348 HG13 -0.13 -0.01 -0.03 -0.04 0.97 0.76 1ngrA12 VAL 348 HG23 0.09 0.04 -0.05 -0.04 0.95 0.99 1ngrA12 GLU 349 H -0.05 0.36 -0.40 -0.55 8.60 7.96 1ngrA12 GLU 349 HA -0.08 0.02 0.33 -0.75 4.29 3.81 1ngrA12 GLU 349 HB2 -0.04 0.16 0.07 -0.04 2.09 2.23 1ngrA12 GLU 349 HB3 -0.06 -0.06 0.00 -0.04 1.99 1.83 1ngrA12 GLU 349 HG2 -0.13 -0.18 -0.01 -0.04 2.34 1.99 1ngrA12 GLU 349 HG3 -0.08 0.22 0.14 -0.04 2.34 2.58 1ngrA12 LYS 350 H -0.01 0.29 -0.40 -0.55 8.42 7.74 1ngrA12 LYS 350 HA 0.01 0.01 0.55 -0.75 4.32 4.14 1ngrA12 LYS 350 HB2 0.00 -0.03 0.08 -0.04 1.87 1.88 1ngrA12 LYS 350 HB3 0.00 0.19 0.16 -0.04 1.79 2.10 1ngrA12 LYS 350 HG2 0.01 -0.01 -0.16 -0.04 1.46 1.26 1ngrA12 LYS 350 HG3 0.01 -0.03 0.01 -0.04 1.46 1.40 1ngrA12 LYS 350 HD2 0.00 -0.03 0.02 -0.04 1.69 1.65 1ngrA12 LYS 350 HD3 0.01 0.07 -0.01 -0.04 1.68 1.70 1ngrA12 LYS 350 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 1ngrA12 LYS 350 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.92 1ngrA12 LEU 351 H 0.01 0.43 -0.12 -0.55 8.37 8.15 1ngrA12 LEU 351 HA 0.02 0.08 0.49 -0.75 4.35 4.19 1ngrA12 LEU 351 HB2 0.04 -0.03 0.10 -0.04 1.64 1.71 1ngrA12 LEU 351 HB3 0.03 -0.03 -0.00 -0.04 1.64 1.60 1ngrA12 LEU 351 HG 0.02 0.13 -0.04 -0.04 1.64 1.70 1ngrA12 LEU 351 HD13 0.03 -0.02 -0.13 -0.04 0.93 0.77 1ngrA12 LEU 351 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.80 1ngrA12 LEU 352 H 0.03 0.60 0.07 -0.55 8.37 8.53 1ngrA12 LEU 352 HA 0.07 0.03 0.68 -0.75 4.35 4.37 1ngrA12 LEU 352 HB2 0.02 0.10 0.13 -0.04 1.64 1.86 1ngrA12 LEU 352 HB3 0.11 -0.08 0.12 -0.04 1.64 1.75 1ngrA12 LEU 352 HG 0.09 -0.03 -0.01 -0.04 1.64 1.65 1ngrA12 LEU 352 HD13 0.12 -0.00 -0.03 -0.04 0.93 0.97 1ngrA12 LEU 352 HD23 0.05 -0.00 -0.03 -0.04 0.89 0.86 1ngrA12 ASN 353 H 0.06 0.61 -0.76 -0.55 8.53 7.90 1ngrA12 ASN 353 HA 0.06 0.28 0.21 -0.75 4.76 4.56 1ngrA12 ASN 353 HB2 0.04 0.24 0.12 -0.04 2.88 3.24 1ngrA12 ASN 353 HB3 0.05 -0.06 0.12 -0.04 2.79 2.85 1ngrA12 ASN 353 HD21 0.04 0.10 0.03 -0.04 7.03 7.17 1ngrA12 ASN 353 HD22 0.05 0.02 -0.12 -0.04 7.74 7.64 1ngrA12 GLY 354 H 0.10 0.28 0.19 -0.55 8.43 8.46 1ngrA12 GLY 354 HA2 0.39 0.04 0.34 -0.51 4.01 4.28 1ngrA12 GLY 354 HA3 0.15 0.08 0.46 -0.51 4.01 4.18 1ngrA12 ASP 355 H 0.33 0.58 0.29 -0.55 8.40 9.06 1ngrA12 ASP 355 HA 0.00 0.04 0.33 -0.75 4.63 4.25 1ngrA12 ASP 355 HB2 0.08 0.22 0.33 -0.04 2.71 3.29 1ngrA12 ASP 355 HB3 0.06 -0.05 -0.00 -0.04 2.70 2.66 1ngrA12 THR 356 H 0.06 0.21 0.02 -0.55 8.28 8.02 1ngrA12 THR 356 HA -0.07 0.07 0.38 -0.75 4.39 4.02 1ngrA12 THR 356 HB 0.02 0.07 0.11 -0.04 4.32 4.47 1ngrA12 THR 356 HG23 -0.11 0.01 0.06 -0.04 1.22 1.14 1ngrA12 TRP 357 H 0.22 0.54 -0.15 -0.55 7.97 8.03 1ngrA12 TRP 357 HA -0.03 0.03 0.46 -0.75 4.62 4.32 1ngrA12 TRP 357 HB2 -0.07 -0.04 -0.01 -0.04 3.23 3.08 1ngrA12 TRP 357 HB3 -0.03 0.35 -0.01 -0.04 3.23 3.49 1ngrA12 TRP 357 HD1 0.00 -0.01 0.14 -0.04 7.22 7.31 1ngrA12 TRP 357 HE1 0.01 0.09 -0.09 -0.04 10.20 10.16 1ngrA12 TRP 357 HE3 -0.10 -0.03 -0.26 -0.04 7.59 7.16 1ngrA12 TRP 357 HZ2 0.05 0.09 -0.07 -0.04 7.44 7.46 1ngrA12 TRP 357 HZ3 0.07 0.01 -0.12 -0.04 7.13 7.05 1ngrA12 TRP 357 HH2 0.22 0.20 0.02 -0.04 7.19 7.59 1ngrA12 ARG 358 H -1.40 0.29 -0.26 -0.55 8.46 6.54 1ngrA12 ARG 358 HA -1.55 -0.01 0.43 -0.75 4.34 2.45 1ngrA12 ARG 358 HB2 -0.55 0.15 0.11 -0.04 1.90 1.56 1ngrA12 ARG 358 HB3 -0.60 -0.03 0.00 -0.04 1.80 1.13 1ngrA12 ARG 358 HG2 -1.13 -0.01 0.03 -0.04 1.67 0.52 1ngrA12 ARG 358 HG3 -1.06 -0.06 0.08 -0.04 1.67 0.59 1ngrA12 ARG 358 HD2 -0.19 0.01 0.05 -0.04 3.22 3.05 1ngrA12 ARG 358 HD3 -0.22 -0.02 -0.00 -0.04 3.22 2.94 1ngrA12 HIS 359 H -0.10 0.30 -0.27 -0.55 8.41 7.79 1ngrA12 HIS 359 HA -0.16 0.02 0.41 -0.75 4.63 4.15 1ngrA12 HIS 359 HB2 -0.13 0.17 0.19 -0.04 3.26 3.45 1ngrA12 HIS 359 HB3 -0.10 0.01 0.07 -0.04 3.20 3.14 1ngrA12 HIS 359 HD2 -0.08 0.02 0.03 -0.04 6.97 6.90 1ngrA12 HIS 359 HE1 -0.10 -0.03 -0.08 -0.04 7.75 7.50 1ngrA12 LEU 360 H -0.06 0.34 -0.10 -0.55 8.37 8.01 1ngrA12 LEU 360 HA -0.07 0.07 0.50 -0.75 4.35 4.09 1ngrA12 LEU 360 HB2 -0.05 -0.03 0.05 -0.04 1.64 1.58 1ngrA12 LEU 360 HB3 -0.01 0.11 0.19 -0.04 1.64 1.88 1ngrA12 LEU 360 HG -0.15 0.02 -0.36 -0.04 1.64 1.11 1ngrA12 LEU 360 HD13 -0.19 -0.01 -0.15 -0.04 0.93 0.54 1ngrA12 LEU 360 HD23 -0.07 -0.02 -0.06 -0.04 0.89 0.69 1ngrA12 ALA 361 H -0.15 0.65 -0.12 -0.55 8.40 8.24 1ngrA12 ALA 361 HA 0.06 -0.02 0.23 -0.75 4.34 3.86 1ngrA12 ALA 361 HB3 0.03 0.01 0.03 -0.04 1.41 1.43 1ngrA12 GLY 362 H -0.10 0.45 -0.15 -0.55 8.43 8.08 1ngrA12 GLY 362 HA2 0.03 0.27 0.43 -0.51 4.01 4.22 1ngrA12 GLY 362 HA3 -0.04 0.01 0.27 -0.51 4.01 3.74 1ngrA12 GLU 363 H -0.06 0.33 -0.25 -0.55 8.60 8.08 1ngrA12 GLU 363 HA -0.02 0.01 0.38 -0.75 4.29 3.90 1ngrA12 GLU 363 HB2 -0.06 0.13 0.20 -0.04 2.09 2.32 1ngrA12 GLU 363 HB3 -0.04 -0.04 0.12 -0.04 1.99 1.98 1ngrA12 GLU 363 HG2 -0.03 -0.04 0.06 -0.04 2.34 2.28 1ngrA12 GLU 363 HG3 -0.03 0.01 0.05 -0.04 2.34 2.34 1ngrA12 LEU 364 H -0.08 0.40 -0.47 -0.55 8.37 7.68 1ngrA12 LEU 364 HA -0.08 0.05 0.50 -0.75 4.35 4.07 1ngrA12 LEU 364 HB2 -0.17 0.16 0.09 -0.04 1.64 1.67 1ngrA12 LEU 364 HB3 -0.40 -0.06 0.13 -0.04 1.64 1.28 1ngrA12 LEU 364 HG -0.33 0.16 -0.12 -0.04 1.64 1.31 1ngrA12 LEU 364 HD13 -0.94 -0.04 -0.11 -0.04 0.93 -0.20 1ngrA12 LEU 364 HD23 -0.61 -0.02 -0.09 -0.04 0.89 0.13 1ngrA12 GLY 365 H -0.01 0.27 -0.84 -0.55 8.43 7.30 1ngrA12 GLY 365 HA2 0.02 0.01 0.22 -0.51 4.01 3.75 1ngrA12 GLY 365 HA3 0.01 -0.01 0.34 -0.51 4.01 3.84 1ngrA12 TYR 366 H 0.09 0.34 -0.33 -0.55 8.29 7.84 1ngrA12 TYR 366 HA -0.50 0.04 0.86 -0.75 4.56 4.20 1ngrA12 TYR 366 HB2 0.06 0.20 0.01 -0.04 3.06 3.28 1ngrA12 TYR 366 HB3 -0.14 -0.13 -0.03 -0.04 2.98 2.64 1ngrA12 TYR 366 HD2 0.11 0.03 -0.00 -0.04 7.15 7.25 1ngrA12 TYR 366 HE2 0.34 -0.05 -0.08 -0.04 6.85 7.02 1ngrA12 GLN 367 H -0.04 0.16 0.07 -0.55 8.47 8.11 1ngrA12 GLN 367 HA 0.07 0.16 0.41 -0.75 4.36 4.25 1ngrA12 GLN 367 HB2 0.24 -0.08 0.07 -0.04 2.15 2.34 1ngrA12 GLN 367 HB3 0.10 0.02 0.12 -0.04 2.02 2.22 1ngrA12 GLN 367 HG2 0.08 0.06 0.02 -0.04 2.40 2.52 1ngrA12 GLN 367 HG3 0.14 0.05 0.07 -0.04 2.39 2.61 1ngrA12 GLN 367 HE21 0.09 -0.09 0.02 -0.04 6.97 6.95 1ngrA12 GLN 367 HE22 0.06 0.03 0.02 -0.04 7.69 7.75 1ngrA12 PRO 368 HA 0.07 0.10 0.24 -0.51 4.44 4.34 1ngrA12 PRO 368 HB2 0.02 0.04 0.03 -0.04 2.28 2.34 1ngrA12 PRO 368 HB3 0.01 0.08 0.12 -0.04 2.02 2.18 1ngrA12 PRO 368 HG2 0.03 0.01 0.08 -0.04 2.03 2.12 1ngrA12 PRO 368 HG3 0.01 0.10 0.08 -0.04 2.03 2.18 1ngrA12 PRO 368 HD2 0.06 0.10 0.22 -0.04 3.68 4.02 1ngrA12 PRO 368 HD3 0.03 0.21 0.20 -0.04 3.65 4.05 1ngrA12 GLU 369 H 0.09 0.14 -0.35 -0.55 8.60 7.93 1ngrA12 GLU 369 HA 0.02 0.08 0.40 -0.75 4.29 4.04 1ngrA12 GLU 369 HB2 -0.03 0.03 -0.02 -0.04 2.09 2.03 1ngrA12 GLU 369 HB3 -0.06 0.05 0.02 -0.04 1.99 1.96 1ngrA12 GLU 369 HG2 -0.01 0.06 0.00 -0.04 2.34 2.35 1ngrA12 GLU 369 HG3 0.02 0.01 0.01 -0.04 2.34 2.33 1ngrA12 HIS 370 H 0.25 0.47 -0.25 -0.55 8.41 8.34 1ngrA12 HIS 370 HA -0.34 0.06 0.41 -0.75 4.63 4.01 1ngrA12 HIS 370 HB2 0.07 0.18 -0.09 -0.04 3.26 3.37 1ngrA12 HIS 370 HB3 -0.32 0.01 -0.10 -0.04 3.20 2.74 1ngrA12 HIS 370 HD2 -0.01 -0.05 0.01 -0.04 6.97 6.87 1ngrA12 HIS 370 HE1 -0.23 0.06 0.01 -0.04 7.75 7.55 1ngrA12 ILE 371 H 0.21 0.25 -0.29 -0.55 8.25 7.88 1ngrA12 ILE 371 HA 0.71 0.03 0.28 -0.75 4.18 4.44 1ngrA12 ILE 371 HB 0.08 0.07 0.08 -0.04 1.89 2.08 1ngrA12 ILE 371 HG12 0.23 -0.03 -0.17 -0.04 1.49 1.48 1ngrA12 ILE 371 HG13 0.18 0.13 -0.23 -0.04 1.21 1.26 1ngrA12 ILE 371 HG23 -0.18 -0.01 -0.02 -0.04 0.93 0.68 1ngrA12 ILE 371 HD13 -0.03 0.05 -0.07 -0.04 0.88 0.79 1ngrA12 ASP 372 H 0.11 0.63 -0.18 -0.55 8.40 8.42 1ngrA12 ASP 372 HA 0.09 0.04 0.44 -0.75 4.63 4.44 1ngrA12 ASP 372 HB2 0.08 0.00 0.08 -0.04 2.71 2.83 1ngrA12 ASP 372 HB3 0.08 0.10 0.16 -0.04 2.70 3.00 1ngrA12 SER 373 H 0.02 0.51 -0.17 -0.55 8.46 8.27 1ngrA12 SER 373 HA 0.13 0.02 0.13 -0.75 4.49 4.02 1ngrA12 SER 373 HB2 -0.22 0.13 0.21 -0.04 3.95 4.03 1ngrA12 SER 373 HB3 -0.18 -0.04 0.09 -0.04 3.93 3.76 1ngrA12 PHE 374 H 0.14 0.38 -0.59 -0.55 8.34 7.72 1ngrA12 PHE 374 HA -0.03 0.03 0.58 -0.75 4.62 4.45 1ngrA12 PHE 374 HB2 0.38 0.14 0.07 -0.04 3.15 3.70 1ngrA12 PHE 374 HB3 -0.37 -0.14 -0.05 -0.04 3.06 2.46 1ngrA12 PHE 374 HD2 0.21 -0.05 -0.23 -0.04 7.28 7.17 1ngrA12 PHE 374 HE2 0.20 0.06 -0.17 -0.04 7.38 7.43 1ngrA12 PHE 374 HZ 0.22 -0.00 -0.07 -0.04 7.32 7.42 1ngrA12 THR 375 H 0.25 0.44 -0.09 -0.55 8.28 8.34 1ngrA12 THR 375 HA 0.07 0.08 0.80 -0.75 4.39 4.59 1ngrA12 THR 375 HB 0.49 -0.07 0.10 -0.04 4.32 4.80 1ngrA12 THR 375 HG23 -0.01 0.02 0.06 -0.04 1.22 1.24 1ngrA12 HIS 376 H 0.09 0.18 -0.29 -0.55 8.41 7.84 1ngrA12 HIS 376 HA 0.03 0.11 0.72 -0.75 4.63 4.73 1ngrA12 HIS 376 HB2 0.01 -0.01 0.01 -0.04 3.26 3.23 1ngrA12 HIS 376 HB3 0.01 -0.05 -0.06 -0.04 3.20 3.06 1ngrA12 HIS 376 HD2 0.02 0.02 0.03 -0.04 6.97 6.99 1ngrA12 HIS 376 HE1 0.02 -0.05 -0.05 -0.04 7.75 7.62 1ngrA12 GLU 377 H 0.10 0.27 -0.15 -0.55 8.60 8.28 1ngrA12 GLU 377 HA 0.04 0.01 0.53 -0.75 4.29 4.12 1ngrA12 GLU 377 HB2 0.09 0.11 0.05 -0.04 2.09 2.30 1ngrA12 GLU 377 HB3 0.03 -0.13 -0.00 -0.04 1.99 1.86 1ngrA12 GLU 377 HG2 0.04 0.09 0.12 -0.04 2.34 2.56 1ngrA12 GLU 377 HG3 0.12 -0.03 0.06 -0.04 2.34 2.45 1ngrA12 ALA 378 H 0.01 0.08 0.12 -0.55 8.40 8.06 1ngrA12 ALA 378 HA -0.00 0.09 0.20 -0.75 4.34 3.88 1ngrA12 ALA 378 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.45 1ngrA12 CYS 379 H -0.05 0.16 -0.09 -0.55 8.50 7.96 1ngrA12 CYS 379 HA -0.10 0.29 0.20 -0.75 4.58 4.22 1ngrA12 CYS 379 HB2 -0.11 -0.18 -0.04 -0.04 2.97 2.59 1ngrA12 CYS 379 HB3 -0.15 -0.03 0.00 -0.04 2.97 2.75 1ngrA12 PRO 380 HA -0.52 0.20 0.41 -0.51 4.44 4.02 1ngrA12 PRO 380 HB2 -2.58 -0.04 0.01 -0.04 2.28 -0.37 1ngrA12 PRO 380 HB3 -1.39 0.15 -0.10 -0.04 2.02 0.64 1ngrA12 PRO 380 HG2 -0.70 -0.10 0.13 -0.04 2.03 1.32 1ngrA12 PRO 380 HG3 -0.42 0.09 0.06 -0.04 2.03 1.72 1ngrA12 PRO 380 HD2 -0.21 0.08 0.19 -0.04 3.68 3.70 1ngrA12 PRO 380 HD3 -0.19 0.33 0.14 -0.04 3.65 3.88 1ngrA12 VAL 381 H -0.62 0.23 0.01 -0.55 8.24 7.31 1ngrA12 VAL 381 HA -0.35 -0.00 0.25 -0.75 4.13 3.28 1ngrA12 VAL 381 HB -0.23 -0.00 0.06 -0.04 2.12 1.91 1ngrA12 VAL 381 HG13 -0.19 -0.00 -0.24 -0.04 0.97 0.49 1ngrA12 VAL 381 HG23 -0.17 0.05 0.01 -0.04 0.95 0.80 1ngrA12 ARG 382 H -0.21 0.08 -0.63 -0.55 8.46 7.15 1ngrA12 ARG 382 HA -0.12 0.09 0.46 -0.75 4.34 4.02 1ngrA12 ARG 382 HB2 -0.09 0.06 0.09 -0.04 1.90 1.92 1ngrA12 ARG 382 HB3 -0.06 0.03 -0.02 -0.04 1.80 1.71 1ngrA12 ARG 382 HG2 -0.07 0.02 -0.07 -0.04 1.67 1.51 1ngrA12 ARG 382 HG3 -0.10 -0.07 -0.08 -0.04 1.67 1.38 1ngrA12 ARG 382 HD2 -0.06 0.02 -0.07 -0.04 3.22 3.07 1ngrA12 ARG 382 HD3 -0.04 0.01 -0.05 -0.04 3.22 3.10 1ngrA12 ALA 383 H -0.10 0.51 0.14 -0.55 8.40 8.41 1ngrA12 ALA 383 HA 0.03 0.08 0.54 -0.75 4.34 4.24 1ngrA12 ALA 383 HB3 0.12 0.02 0.15 -0.04 1.41 1.66 1ngrA12 LEU 384 H -0.28 0.73 -0.18 -0.55 8.37 8.09 1ngrA12 LEU 384 HA -1.02 0.04 0.27 -0.75 4.35 2.89 1ngrA12 LEU 384 HB2 -0.81 0.02 -0.25 -0.04 1.64 0.56 1ngrA12 LEU 384 HB3 -0.37 -0.00 -0.06 -0.04 1.64 1.17 1ngrA12 LEU 384 HG -0.15 -0.00 -0.24 -0.04 1.64 1.20 1ngrA12 LEU 384 HD13 -0.49 -0.00 -0.08 -0.04 0.93 0.32 1ngrA12 LEU 384 HD23 -0.05 -0.01 -0.15 -0.04 0.89 0.64 1ngrA12 LEU 385 H -0.15 0.58 -0.06 -0.55 8.37 8.20 1ngrA12 LEU 385 HA 0.20 0.03 0.38 -0.75 4.35 4.20 1ngrA12 LEU 385 HB2 -0.15 0.18 0.09 -0.04 1.64 1.72 1ngrA12 LEU 385 HB3 -0.10 -0.16 0.08 -0.04 1.64 1.42 1ngrA12 LEU 385 HG -0.25 0.16 0.12 -0.04 1.64 1.63 1ngrA12 LEU 385 HD13 -0.94 -0.02 -0.03 -0.04 0.93 -0.09 1ngrA12 LEU 385 HD23 -0.03 -0.02 -0.09 -0.04 0.89 0.70 1ngrA12 ALA 386 H 0.01 0.23 -0.44 -0.55 8.40 7.65 1ngrA12 ALA 386 HA 0.05 0.07 0.67 -0.75 4.34 4.39 1ngrA12 ALA 386 HB3 0.05 0.03 0.10 -0.04 1.41 1.55 1ngrA12 SER 387 H 0.18 0.48 -0.13 -0.55 8.46 8.44 1ngrA12 SER 387 HA 0.19 0.08 0.32 -0.75 4.49 4.32 1ngrA12 SER 387 HB2 0.34 0.02 0.09 -0.04 3.95 4.36 1ngrA12 SER 387 HB3 0.60 0.02 0.18 -0.04 3.93 4.70 1ngrA12 TRP 388 H 0.44 0.71 0.19 -0.55 7.97 8.76 1ngrA12 TRP 388 HA 0.24 0.06 0.52 -0.75 4.62 4.68 1ngrA12 TRP 388 HB2 0.14 -0.01 0.12 -0.04 3.23 3.43 1ngrA12 TRP 388 HB3 0.06 0.03 0.08 -0.04 3.23 3.35 1ngrA12 TRP 388 HD1 -0.55 0.09 0.08 -0.04 7.22 6.80 1ngrA12 TRP 388 HE1 -0.16 0.04 -0.03 -0.04 10.20 10.01 1ngrA12 TRP 388 HE3 0.10 -0.00 -0.11 -0.04 7.59 7.53 1ngrA12 TRP 388 HZ2 -0.03 0.03 -0.17 -0.04 7.44 7.22 1ngrA12 TRP 388 HZ3 0.08 0.01 -0.22 -0.04 7.13 6.96 1ngrA12 TRP 388 HH2 -0.00 0.01 -0.06 -0.04 7.19 7.09 1ngrA12 GLY 389 H 0.12 0.17 -0.67 -0.55 8.43 7.50 1ngrA12 GLY 389 HA2 -0.48 0.04 0.34 -0.51 4.01 3.39 1ngrA12 GLY 389 HA3 -0.06 0.08 0.25 -0.51 4.01 3.77 1ngrA12 ALA 390 H -0.06 0.39 -0.73 -0.55 8.40 7.46 1ngrA12 ALA 390 HA -0.07 0.06 0.69 -0.75 4.34 4.27 1ngrA12 ALA 390 HB3 0.04 0.00 0.08 -0.04 1.41 1.49 1ngrA12 GLN 391 H -0.41 0.57 -0.03 -0.55 8.47 8.04 1ngrA12 GLN 391 HA -0.11 0.02 0.61 -0.75 4.36 4.13 1ngrA12 GLN 391 HB2 -0.75 0.08 0.11 -0.04 2.15 1.55 1ngrA12 GLN 391 HB3 -0.20 -0.00 -0.07 -0.04 2.02 1.71 1ngrA12 GLN 391 HG2 -0.07 -0.04 0.04 -0.04 2.40 2.29 1ngrA12 GLN 391 HG3 -0.21 0.01 0.09 -0.04 2.39 2.24 1ngrA12 GLN 391 HE21 -1.37 -0.12 -0.01 -0.04 6.97 5.43 1ngrA12 GLN 391 HE22 -0.51 0.63 0.08 -0.04 7.69 7.84 1ngrA12 ASP 392 H -0.08 0.14 0.13 -0.55 8.40 8.04 1ngrA12 ASP 392 HA -0.09 0.03 0.45 -0.75 4.63 4.28 1ngrA12 ASP 392 HB2 -0.04 0.04 0.15 -0.04 2.71 2.82 1ngrA12 ASP 392 HB3 -0.03 -0.00 0.20 -0.04 2.70 2.82 1ngrA12 SER 393 H -0.12 0.22 0.27 -0.55 8.46 8.29 1ngrA12 SER 393 HA -0.06 0.02 0.24 -0.75 4.49 3.94 1ngrA12 SER 393 HB2 -0.01 -0.04 0.15 -0.04 3.95 4.01 1ngrA12 SER 393 HB3 -0.02 -0.02 -0.19 -0.04 3.93 3.65 1ngrA12 ALA 394 H -0.31 0.52 -0.05 -0.55 8.40 8.01 1ngrA12 ALA 394 HA -0.48 0.01 0.23 -0.75 4.34 3.34 1ngrA12 ALA 394 HB3 -1.49 0.01 0.08 -0.04 1.41 -0.03 1ngrA12 THR 395 H 0.02 0.64 0.29 -0.55 8.28 8.69 1ngrA12 THR 395 HA 0.03 0.11 0.48 -0.75 4.39 4.26 1ngrA12 THR 395 HB 0.02 -0.01 -0.04 -0.04 4.32 4.25 1ngrA12 THR 395 HG23 -0.01 0.05 -0.17 -0.04 1.22 1.05 1ngrA12 LEU 396 H 0.01 0.74 0.20 -0.55 8.37 8.77 1ngrA12 LEU 396 HA -0.14 0.04 0.51 -0.75 4.35 4.00 1ngrA12 LEU 396 HB2 -0.19 0.13 0.03 -0.04 1.64 1.57 1ngrA12 LEU 396 HB3 -0.17 0.04 0.00 -0.04 1.64 1.46 1ngrA12 LEU 396 HG -1.63 -0.05 0.01 -0.04 1.64 -0.08 1ngrA12 LEU 396 HD13 -0.31 0.03 -0.02 -0.04 0.93 0.59 1ngrA12 LEU 396 HD23 -0.51 -0.02 -0.02 -0.04 0.89 0.30 1ngrA12 ASP 397 H -0.01 0.20 -0.17 -0.55 8.40 7.88 1ngrA12 ASP 397 HA -0.02 0.05 0.29 -0.75 4.63 4.19 1ngrA12 ASP 397 HB2 0.01 0.04 0.06 -0.04 2.71 2.77 1ngrA12 ASP 397 HB3 -0.01 0.02 0.06 -0.04 2.70 2.72 1ngrA12 ALA 398 H 0.15 0.25 -0.60 -0.55 8.40 7.66 1ngrA12 ALA 398 HA 0.11 0.11 0.61 -0.75 4.34 4.42 1ngrA12 ALA 398 HB3 0.40 0.07 0.04 -0.04 1.41 1.87 1ngrA12 LEU 399 H 0.22 0.41 -0.08 -0.55 8.37 8.37 1ngrA12 LEU 399 HA -0.41 0.05 0.33 -0.75 4.35 3.56 1ngrA12 LEU 399 HB2 -0.82 0.04 0.06 -0.04 1.64 0.88 1ngrA12 LEU 399 HB3 -0.16 0.11 0.13 -0.04 1.64 1.69 1ngrA12 LEU 399 HG -0.38 -0.03 0.00 -0.04 1.64 1.19 1ngrA12 LEU 399 HD13 -0.21 0.00 -0.06 -0.04 0.93 0.62 1ngrA12 LEU 399 HD23 -0.02 -0.01 -0.22 -0.04 0.89 0.60 1ngrA12 LEU 400 H -0.06 0.60 -0.22 -0.55 8.37 8.14 1ngrA12 LEU 400 HA -0.06 -0.02 0.29 -0.75 4.35 3.81 1ngrA12 LEU 400 HB2 -0.07 0.07 -0.03 -0.04 1.64 1.56 1ngrA12 LEU 400 HB3 -0.03 0.12 0.01 -0.04 1.64 1.70 1ngrA12 LEU 400 HG -0.04 -0.09 -0.04 -0.04 1.64 1.43 1ngrA12 LEU 400 HD13 -0.04 0.00 -0.09 -0.04 0.93 0.76 1ngrA12 LEU 400 HD23 -0.02 0.01 -0.24 -0.04 0.89 0.60 1ngrA12 ALA 401 H -0.02 0.36 -0.40 -0.55 8.40 7.80 1ngrA12 ALA 401 HA -0.02 0.01 0.47 -0.75 4.34 4.04 1ngrA12 ALA 401 HB3 0.00 0.06 0.11 -0.04 1.41 1.54 1ngrA12 ALA 402 H -0.05 0.44 -0.18 -0.55 8.40 8.06 1ngrA12 ALA 402 HA -0.05 0.04 0.36 -0.75 4.34 3.94 1ngrA12 ALA 402 HB3 -0.14 0.03 0.00 -0.04 1.41 1.26 1ngrA12 LEU 403 H -0.08 0.68 -0.14 -0.55 8.37 8.28 1ngrA12 LEU 403 HA -0.05 0.01 0.57 -0.75 4.35 4.13 1ngrA12 LEU 403 HB2 -0.05 0.15 0.09 -0.04 1.64 1.79 1ngrA12 LEU 403 HB3 -0.03 0.03 -0.12 -0.04 1.64 1.47 1ngrA12 LEU 403 HG -0.07 0.09 -0.03 -0.04 1.64 1.60 1ngrA12 LEU 403 HD13 -0.02 -0.03 -0.14 -0.04 0.93 0.71 1ngrA12 LEU 403 HD23 -0.02 -0.03 0.01 -0.04 0.89 0.81 1ngrA12 ARG 404 H -0.04 0.61 -0.19 -0.55 8.46 8.29 1ngrA12 ARG 404 HA -0.03 -0.12 0.10 -0.75 4.34 3.54 1ngrA12 ARG 404 HB2 -0.02 0.02 0.05 -0.04 1.90 1.91 1ngrA12 ARG 404 HB3 -0.02 0.10 0.13 -0.04 1.80 1.97 1ngrA12 ARG 404 HG2 -0.02 0.03 -0.07 -0.04 1.67 1.58 1ngrA12 ARG 404 HG3 -0.02 -0.10 0.03 -0.04 1.67 1.54 1ngrA12 ARG 404 HD2 -0.02 0.02 -0.03 -0.04 3.22 3.15 1ngrA12 ARG 404 HD3 -0.01 0.02 -0.03 -0.04 3.22 3.15 1ngrA12 ARG 405 H -0.03 0.60 -0.24 -0.55 8.46 8.25 1ngrA12 ARG 405 HA -0.02 0.00 0.48 -0.75 4.34 4.05 1ngrA12 ARG 405 HB2 -0.02 -0.01 0.09 -0.04 1.90 1.93 1ngrA12 ARG 405 HB3 -0.03 0.20 0.15 -0.04 1.80 2.08 1ngrA12 ARG 405 HG2 -0.02 0.02 -0.09 -0.04 1.67 1.53 1ngrA12 ARG 405 HG3 -0.01 -0.06 0.00 -0.04 1.67 1.56 1ngrA12 ARG 405 HD2 -0.01 -0.04 0.00 -0.04 3.22 3.13 1ngrA12 ARG 405 HD3 -0.02 0.02 0.02 -0.04 3.22 3.20 1ngrA12 ILE 406 H -0.03 0.38 -0.27 -0.55 8.25 7.78 1ngrA12 ILE 406 HA -0.02 0.12 0.54 -0.75 4.18 4.07 1ngrA12 ILE 406 HB -0.02 -0.06 0.16 -0.04 1.89 1.93 1ngrA12 ILE 406 HG12 -0.04 0.25 0.23 -0.04 1.49 1.89 1ngrA12 ILE 406 HG13 -0.04 -0.14 0.04 -0.04 1.21 1.03 1ngrA12 ILE 406 HG23 -0.01 0.03 -0.03 -0.04 0.93 0.87 1ngrA12 ILE 406 HD13 -0.02 -0.02 -0.11 -0.04 0.88 0.68 1ngrA12 GLN 407 H -0.02 0.44 -0.85 -0.55 8.47 7.49 1ngrA12 GLN 407 HA -0.02 0.11 0.31 -0.75 4.36 4.00 1ngrA12 GLN 407 HB2 -0.02 0.06 -0.12 -0.04 2.15 2.03 1ngrA12 GLN 407 HB3 -0.03 0.06 0.13 -0.04 2.02 2.14 1ngrA12 GLN 407 HG2 -0.02 -0.13 0.19 -0.04 2.40 2.40 1ngrA12 GLN 407 HG3 -0.02 0.05 0.11 -0.04 2.39 2.48 1ngrA12 GLN 407 HE21 -0.02 0.07 0.00 -0.04 6.97 6.98 1ngrA12 GLN 407 HE22 -0.01 -0.03 0.02 -0.04 7.69 7.62 1ngrA12 ARG 408 H -0.04 0.54 -0.50 -0.55 8.46 7.91 1ngrA12 ARG 408 HA -0.04 0.06 0.70 -0.75 4.34 4.31 1ngrA12 ARG 408 HB2 -0.04 0.14 0.11 -0.04 1.90 2.07 1ngrA12 ARG 408 HB3 -0.03 -0.15 0.18 -0.04 1.80 1.75 1ngrA12 ARG 408 HG2 -0.06 0.02 0.04 -0.04 1.67 1.63 1ngrA12 ARG 408 HG3 -0.06 -0.08 0.06 -0.04 1.67 1.55 1ngrA12 ARG 408 HD2 -0.08 0.19 -0.02 -0.04 3.22 3.27 1ngrA12 ARG 408 HD3 -0.15 -0.06 0.02 -0.04 3.22 2.99 1ngrA12 ALA 409 H -0.03 0.60 -0.83 -0.55 8.40 7.60 1ngrA12 ALA 409 HA -0.02 0.07 0.42 -0.75 4.34 4.05 1ngrA12 ALA 409 HB3 -0.02 0.05 0.02 -0.04 1.41 1.42 1ngrA12 ASP 410 H -0.02 0.12 -0.29 -0.55 8.40 7.66 1ngrA12 ASP 410 HA -0.01 0.11 0.46 -0.75 4.63 4.44 1ngrA12 ASP 410 HB2 -0.01 0.06 0.00 -0.04 2.71 2.72 1ngrA12 ASP 410 HB3 -0.02 0.06 0.09 -0.04 2.70 2.80 1ngrA12 ILE 411 H -0.01 0.11 -0.21 -0.55 8.25 7.59 1ngrA12 ILE 411 HA 0.00 0.10 0.39 -0.75 4.18 3.91 1ngrA12 ILE 411 HB -0.00 0.08 0.02 -0.04 1.89 1.95 1ngrA12 ILE 411 HG12 0.00 0.12 0.05 -0.04 1.49 1.62 1ngrA12 ILE 411 HG13 -0.01 -0.11 0.08 -0.04 1.21 1.12 1ngrA12 ILE 411 HG23 0.03 -0.02 -0.22 -0.04 0.93 0.69 1ngrA12 ILE 411 HD13 0.01 -0.01 0.08 -0.04 0.88 0.92 1ngrA12 VAL 412 H -0.01 0.35 -0.29 -0.55 8.24 7.74 1ngrA12 VAL 412 HA -0.02 0.02 0.31 -0.75 4.13 3.69 1ngrA12 VAL 412 HB -0.02 0.03 0.10 -0.04 2.12 2.20 1ngrA12 VAL 412 HG13 -0.02 0.00 -0.16 -0.04 0.97 0.75 1ngrA12 VAL 412 HG23 -0.03 0.04 -0.00 -0.04 0.95 0.92 1ngrA12 GLU 413 H -0.01 0.68 -0.13 -0.55 8.60 8.59 1ngrA12 GLU 413 HA -0.01 0.03 0.46 -0.75 4.29 4.02 1ngrA12 GLU 413 HB2 -0.01 0.13 0.15 -0.04 2.09 2.33 1ngrA12 GLU 413 HB3 -0.01 -0.02 0.01 -0.04 1.99 1.93 1ngrA12 GLU 413 HG2 -0.01 -0.02 0.00 -0.04 2.34 2.27 1ngrA12 GLU 413 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.31 1ngrA12 SER 414 H -0.00 0.32 -0.45 -0.55 8.46 7.78 1ngrA12 SER 414 HA 0.00 0.06 0.53 -0.75 4.49 4.33 1ngrA12 SER 414 HB2 0.01 0.09 0.12 -0.04 3.95 4.13 1ngrA12 SER 414 HB3 0.01 0.07 0.12 -0.04 3.93 4.09 1ngrA12 LEU 415 H 0.01 0.61 -0.02 -0.55 8.37 8.42 1ngrA12 LEU 415 HA 0.02 -0.05 0.38 -0.75 4.35 3.94 1ngrA12 LEU 415 HB2 -0.02 0.11 0.17 -0.04 1.64 1.85 1ngrA12 LEU 415 HB3 -0.05 -0.03 -0.06 -0.04 1.64 1.46 1ngrA12 LEU 415 HG 0.04 0.03 -0.00 -0.04 1.64 1.67 1ngrA12 LEU 415 HD13 0.01 -0.02 -0.13 -0.04 0.93 0.74 1ngrA12 LEU 415 HD23 0.07 -0.02 -0.01 -0.04 0.89 0.88 1ngrA12 CYS 416 H -0.01 0.53 -0.28 -0.55 8.50 8.19 1ngrA12 CYS 416 HA -0.01 -0.00 0.48 -0.75 4.58 4.29 1ngrA12 CYS 416 HB2 -0.01 0.02 0.09 -0.04 2.97 3.02 1ngrA12 CYS 416 HB3 -0.01 0.17 0.01 -0.04 2.97 3.10 1ngrA12 SER 417 H 0.00 0.33 -0.41 -0.55 8.46 7.84 1ngrA12 SER 417 HA 0.00 0.05 0.66 -0.75 4.49 4.45 1ngrA12 SER 417 HB2 0.00 0.14 0.17 -0.04 3.95 4.22 1ngrA12 SER 417 HB3 0.00 -0.10 -0.03 -0.04 3.93 3.76 1ngrA12 GLU 418 H 0.01 0.27 -0.14 -0.55 8.60 8.19 1ngrA12 GLU 418 HA 0.02 0.01 0.15 -0.75 4.29 3.72 1ngrA12 GLU 418 HB2 0.03 0.07 -0.05 -0.04 2.09 2.09 1ngrA12 GLU 418 HB3 0.03 0.10 0.08 -0.04 1.99 2.15 1ngrA12 GLU 418 HG2 0.04 -0.03 0.01 -0.04 2.34 2.33 1ngrA12 GLU 418 HG3 0.04 -0.02 -0.05 -0.04 2.34 2.26