============================================================================= 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 1.774 3.440 -3.834 -99.200 -91.000 TRP 24 1.040 -0.153 -2.747 7.204 -99.200 -91.000 TRP6 24 1.020 0.084 -4.831 6.031 -99.200 -91.000 HIS 26 0.900 -8.281 -0.698 8.153 -99.200 -91.000 TYR 33 0.840 0.173 -8.713 -2.690 -99.200 -91.000 HIS 37 0.900 -0.074 -13.462 -0.996 -99.200 -91.000 PHE 41 1.000 3.080 -8.049 1.695 -99.200 -91.000 HIS 43 0.900 7.389 -13.922 10.150 -99.200 -91.000 TRP 55 1.040 -0.259 -3.897 -4.989 -99.200 -91.000 TRP6 55 1.020 -0.567 -1.802 -6.084 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ngrA6 GLY 334 HA2 0.01 0.01 0.14 -0.51 4.01 3.65 1ngrA6 GLY 334 HA3 0.01 -0.12 0.24 -0.51 4.01 3.63 1ngrA6 ASN 335 H -0.00 0.06 0.15 -0.55 8.53 8.19 1ngrA6 ASN 335 HA -0.00 0.12 0.73 -0.75 4.76 4.86 1ngrA6 ASN 335 HB2 -0.04 0.01 0.14 -0.04 2.88 2.96 1ngrA6 ASN 335 HB3 -0.02 0.03 0.13 -0.04 2.79 2.89 1ngrA6 ASN 335 HD21 -0.03 0.02 0.06 -0.04 7.03 7.04 1ngrA6 ASN 335 HD22 -0.02 0.01 0.02 -0.04 7.74 7.71 1ngrA6 LEU 336 H 0.00 0.11 0.12 -0.55 8.37 8.06 1ngrA6 LEU 336 HA 0.05 0.08 0.73 -0.75 4.35 4.45 1ngrA6 LEU 336 HB2 0.01 0.02 0.10 -0.04 1.64 1.72 1ngrA6 LEU 336 HB3 0.02 -0.15 0.03 -0.04 1.64 1.50 1ngrA6 LEU 336 HG -0.01 0.02 -0.01 -0.04 1.64 1.60 1ngrA6 LEU 336 HD13 -0.03 0.03 0.01 -0.04 0.93 0.90 1ngrA6 LEU 336 HD23 -0.06 0.00 -0.22 -0.04 0.89 0.58 1ngrA6 TYR 337 H 0.16 0.37 0.20 -0.55 8.29 8.46 1ngrA6 TYR 337 HA 0.10 0.16 0.64 -0.75 4.56 4.71 1ngrA6 TYR 337 HB2 0.36 0.12 -0.07 -0.04 3.06 3.42 1ngrA6 TYR 337 HB3 0.22 0.01 0.15 -0.04 2.98 3.32 1ngrA6 TYR 337 HD2 0.22 0.02 -0.15 -0.04 7.15 7.20 1ngrA6 TYR 337 HE2 0.04 -0.01 -0.03 -0.04 6.85 6.81 1ngrA6 SER 338 H 0.18 0.15 0.21 -0.55 8.46 8.45 1ngrA6 SER 338 HA 0.15 0.09 0.37 -0.75 4.49 4.36 1ngrA6 SER 338 HB2 0.05 0.01 0.04 -0.04 3.95 4.00 1ngrA6 SER 338 HB3 0.07 0.15 0.20 -0.04 3.93 4.32 1ngrA6 SER 339 H 0.05 -0.04 -0.38 -0.55 8.46 7.54 1ngrA6 SER 339 HA 0.01 0.07 0.21 -0.75 4.49 4.03 1ngrA6 SER 339 HB2 0.01 -0.03 0.02 -0.04 3.95 3.90 1ngrA6 SER 339 HB3 0.00 -0.00 -0.14 -0.04 3.93 3.76 1ngrA6 LEU 340 H 0.01 0.26 -0.49 -0.55 8.37 7.60 1ngrA6 LEU 340 HA -0.01 0.04 0.57 -0.75 4.35 4.20 1ngrA6 LEU 340 HB2 -0.05 0.18 0.12 -0.04 1.64 1.85 1ngrA6 LEU 340 HB3 -0.02 -0.07 0.08 -0.04 1.64 1.59 1ngrA6 LEU 340 HG -0.03 -0.00 0.05 -0.04 1.64 1.61 1ngrA6 LEU 340 HD13 -0.08 0.01 0.01 -0.04 0.93 0.84 1ngrA6 LEU 340 HD23 -0.02 -0.02 0.00 -0.04 0.89 0.81 1ngrA6 PRO 341 HA 0.02 0.16 0.31 -0.51 4.44 4.42 1ngrA6 PRO 341 HB2 0.01 -0.04 0.11 -0.04 2.28 2.32 1ngrA6 PRO 341 HB3 0.01 0.09 0.11 -0.04 2.02 2.18 1ngrA6 PRO 341 HG2 0.00 -0.05 -0.07 -0.04 2.03 1.88 1ngrA6 PRO 341 HG3 0.00 0.03 0.09 -0.04 2.03 2.10 1ngrA6 PRO 341 HD2 -0.00 -0.03 0.21 -0.04 3.68 3.82 1ngrA6 PRO 341 HD3 0.00 0.37 0.41 -0.04 3.65 4.39 1ngrA6 LEU 342 H 0.01 0.12 -0.59 -0.55 8.37 7.36 1ngrA6 LEU 342 HA 0.01 0.22 0.69 -0.75 4.35 4.51 1ngrA6 LEU 342 HB2 -0.00 0.09 -0.03 -0.04 1.64 1.65 1ngrA6 LEU 342 HB3 -0.00 0.00 0.01 -0.04 1.64 1.61 1ngrA6 LEU 342 HG -0.00 -0.10 0.04 -0.04 1.64 1.53 1ngrA6 LEU 342 HD13 0.00 0.02 0.08 -0.04 0.93 0.99 1ngrA6 LEU 342 HD23 -0.00 0.03 0.00 -0.04 0.89 0.88 1ngrA6 THR 343 H 0.00 0.24 0.16 -0.55 8.28 8.14 1ngrA6 THR 343 HA 0.01 0.01 0.31 -0.75 4.39 3.96 1ngrA6 THR 343 HB 0.00 0.06 0.17 -0.04 4.32 4.51 1ngrA6 THR 343 HG23 0.00 0.03 -0.03 -0.04 1.22 1.17 1ngrA6 LYS 344 H 0.00 0.05 -0.84 -0.55 8.42 7.08 1ngrA6 LYS 344 HA -0.00 0.08 0.67 -0.75 4.32 4.31 1ngrA6 LYS 344 HB2 -0.01 -0.05 0.04 -0.04 1.87 1.81 1ngrA6 LYS 344 HB3 -0.02 0.04 -0.06 -0.04 1.79 1.71 1ngrA6 LYS 344 HG2 -0.04 0.03 0.03 -0.04 1.46 1.44 1ngrA6 LYS 344 HG3 -0.02 -0.02 0.09 -0.04 1.46 1.47 1ngrA6 LYS 344 HD2 -0.02 -0.02 0.04 -0.04 1.69 1.64 1ngrA6 LYS 344 HD3 -0.04 -0.06 0.04 -0.04 1.68 1.58 1ngrA6 LYS 344 HE2 -0.04 0.17 0.13 -0.04 2.99 3.20 1ngrA6 LYS 344 HE3 -0.02 -0.06 0.05 -0.04 2.99 2.92 1ngrA6 ARG 345 H 0.02 0.62 0.04 -0.55 8.46 8.59 1ngrA6 ARG 345 HA 0.08 0.11 0.78 -0.75 4.34 4.55 1ngrA6 ARG 345 HB2 0.05 -0.00 0.02 -0.04 1.90 1.92 1ngrA6 ARG 345 HB3 0.08 -0.06 -0.02 -0.04 1.80 1.76 1ngrA6 ARG 345 HG2 0.06 0.25 0.10 -0.04 1.67 2.04 1ngrA6 ARG 345 HG3 0.11 -0.02 0.01 -0.04 1.67 1.73 1ngrA6 ARG 345 HD2 0.12 0.27 0.04 -0.04 3.22 3.61 1ngrA6 ARG 345 HD3 0.31 -0.11 -0.02 -0.04 3.22 3.36 1ngrA6 GLU 346 H 0.02 0.10 -0.17 -0.55 8.60 8.00 1ngrA6 GLU 346 HA 0.02 0.03 0.15 -0.75 4.29 3.74 1ngrA6 GLU 346 HB2 0.01 0.11 0.21 -0.04 2.09 2.38 1ngrA6 GLU 346 HB3 0.01 0.02 0.03 -0.04 1.99 2.01 1ngrA6 GLU 346 HG2 0.01 -0.03 0.00 -0.04 2.34 2.28 1ngrA6 GLU 346 HG3 0.01 0.01 0.04 -0.04 2.34 2.35 1ngrA6 GLU 347 H 0.01 0.61 0.00 -0.55 8.60 8.68 1ngrA6 GLU 347 HA 0.01 0.02 0.42 -0.75 4.29 3.99 1ngrA6 GLU 347 HB2 0.01 -0.02 0.09 -0.04 2.09 2.13 1ngrA6 GLU 347 HB3 0.01 0.09 0.12 -0.04 1.99 2.18 1ngrA6 GLU 347 HG2 0.00 0.03 -0.04 -0.04 2.34 2.29 1ngrA6 GLU 347 HG3 0.01 0.05 -0.25 -0.04 2.34 2.12 1ngrA6 VAL 348 H 0.03 0.29 -0.57 -0.55 8.24 7.44 1ngrA6 VAL 348 HA 0.05 -0.01 0.40 -0.75 4.13 3.81 1ngrA6 VAL 348 HB 0.09 0.18 0.23 -0.04 2.12 2.58 1ngrA6 VAL 348 HG13 0.24 -0.03 -0.08 -0.04 0.97 1.06 1ngrA6 VAL 348 HG23 0.03 -0.02 0.05 -0.04 0.95 0.96 1ngrA6 GLU 349 H 0.04 0.62 -0.15 -0.55 8.60 8.56 1ngrA6 GLU 349 HA 0.01 0.05 0.50 -0.75 4.29 4.09 1ngrA6 GLU 349 HB2 0.00 0.11 0.03 -0.04 2.09 2.19 1ngrA6 GLU 349 HB3 -0.03 -0.10 -0.05 -0.04 1.99 1.77 1ngrA6 GLU 349 HG2 0.01 -0.00 -0.13 -0.04 2.34 2.18 1ngrA6 GLU 349 HG3 0.03 0.17 -0.17 -0.04 2.34 2.33 1ngrA6 LYS 350 H 0.02 0.39 -0.34 -0.55 8.42 7.93 1ngrA6 LYS 350 HA 0.01 -0.01 0.50 -0.75 4.32 4.06 1ngrA6 LYS 350 HB2 0.01 -0.07 0.06 -0.04 1.87 1.83 1ngrA6 LYS 350 HB3 0.01 0.16 0.16 -0.04 1.79 2.08 1ngrA6 LYS 350 HG2 0.01 -0.05 0.03 -0.04 1.46 1.41 1ngrA6 LYS 350 HG3 0.01 -0.05 0.01 -0.04 1.46 1.38 1ngrA6 LYS 350 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 1ngrA6 LYS 350 HD3 0.01 0.06 -0.36 -0.04 1.68 1.35 1ngrA6 LYS 350 HE2 0.01 -0.03 -0.06 -0.04 2.99 2.86 1ngrA6 LYS 350 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.89 1ngrA6 LEU 351 H 0.03 0.22 -0.32 -0.55 8.37 7.74 1ngrA6 LEU 351 HA 0.01 0.06 0.62 -0.75 4.35 4.29 1ngrA6 LEU 351 HB2 0.04 0.06 0.18 -0.04 1.64 1.88 1ngrA6 LEU 351 HB3 0.02 -0.11 -0.02 -0.04 1.64 1.49 1ngrA6 LEU 351 HG 0.02 0.20 -0.12 -0.04 1.64 1.69 1ngrA6 LEU 351 HD13 0.02 0.01 -0.20 -0.04 0.93 0.72 1ngrA6 LEU 351 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.78 1ngrA6 LEU 352 H 0.04 0.82 0.05 -0.55 8.37 8.74 1ngrA6 LEU 352 HA 0.03 -0.05 0.54 -0.75 4.35 4.13 1ngrA6 LEU 352 HB2 0.04 0.12 0.17 -0.04 1.64 1.92 1ngrA6 LEU 352 HB3 0.07 -0.10 0.14 -0.04 1.64 1.72 1ngrA6 LEU 352 HG 0.06 0.03 0.01 -0.04 1.64 1.70 1ngrA6 LEU 352 HD13 -0.01 -0.00 -0.05 -0.04 0.93 0.83 1ngrA6 LEU 352 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.74 1ngrA6 ASN 353 H 0.04 0.63 -0.40 -0.55 8.53 8.25 1ngrA6 ASN 353 HA 0.05 0.28 0.15 -0.75 4.76 4.49 1ngrA6 ASN 353 HB2 0.04 -0.02 0.07 -0.04 2.88 2.93 1ngrA6 ASN 353 HB3 0.03 0.33 0.01 -0.04 2.79 3.12 1ngrA6 ASN 353 HD21 0.04 0.08 -0.11 -0.04 7.03 7.01 1ngrA6 ASN 353 HD22 0.03 -0.05 -0.18 -0.04 7.74 7.51 1ngrA6 GLY 354 H 0.08 0.23 0.11 -0.55 8.43 8.31 1ngrA6 GLY 354 HA2 0.40 0.04 0.46 -0.51 4.01 4.40 1ngrA6 GLY 354 HA3 0.14 0.09 0.43 -0.51 4.01 4.16 1ngrA6 ASP 355 H 0.31 0.54 0.08 -0.55 8.40 8.78 1ngrA6 ASP 355 HA 0.07 0.08 0.36 -0.75 4.63 4.39 1ngrA6 ASP 355 HB2 0.07 0.19 0.19 -0.04 2.71 3.12 1ngrA6 ASP 355 HB3 0.04 -0.10 -0.09 -0.04 2.70 2.51 1ngrA6 THR 356 H -0.02 0.23 0.03 -0.55 8.28 7.97 1ngrA6 THR 356 HA -0.74 0.09 0.20 -0.75 4.39 3.17 1ngrA6 THR 356 HB -0.08 0.04 0.12 -0.04 4.32 4.36 1ngrA6 THR 356 HG23 -0.30 0.00 0.04 -0.04 1.22 0.92 1ngrA6 TRP 357 H 0.18 0.44 -0.17 -0.55 7.97 7.87 1ngrA6 TRP 357 HA -0.10 0.04 0.36 -0.75 4.62 4.17 1ngrA6 TRP 357 HB2 -0.10 -0.01 0.02 -0.04 3.23 3.09 1ngrA6 TRP 357 HB3 -0.06 0.36 -0.03 -0.04 3.23 3.46 1ngrA6 TRP 357 HD1 -0.01 -0.00 0.14 -0.04 7.22 7.30 1ngrA6 TRP 357 HE1 0.01 0.06 -0.02 -0.04 10.20 10.21 1ngrA6 TRP 357 HE3 -0.15 -0.02 -0.25 -0.04 7.59 7.13 1ngrA6 TRP 357 HZ2 0.06 0.07 -0.04 -0.04 7.44 7.49 1ngrA6 TRP 357 HZ3 -0.20 0.01 -0.10 -0.04 7.13 6.80 1ngrA6 TRP 357 HH2 0.16 0.23 0.04 -0.04 7.19 7.58 1ngrA6 ARG 358 H -1.37 0.16 -0.25 -0.55 8.46 6.46 1ngrA6 ARG 358 HA -1.56 -0.00 0.42 -0.75 4.34 2.44 1ngrA6 ARG 358 HB2 -0.57 0.10 0.11 -0.04 1.90 1.50 1ngrA6 ARG 358 HB3 -0.38 0.03 -0.08 -0.04 1.80 1.34 1ngrA6 ARG 358 HG2 -0.64 -0.03 0.01 -0.04 1.67 0.97 1ngrA6 ARG 358 HG3 -0.91 -0.03 0.01 -0.04 1.67 0.70 1ngrA6 ARG 358 HD2 -0.12 0.02 -0.01 -0.04 3.22 3.07 1ngrA6 ARG 358 HD3 -0.17 -0.00 -0.03 -0.04 3.22 2.97 1ngrA6 HIS 359 H -0.03 0.30 -0.32 -0.55 8.41 7.82 1ngrA6 HIS 359 HA -0.17 0.03 0.44 -0.75 4.63 4.17 1ngrA6 HIS 359 HB2 -0.12 0.09 0.19 -0.04 3.26 3.38 1ngrA6 HIS 359 HB3 -0.10 -0.00 0.05 -0.04 3.20 3.10 1ngrA6 HIS 359 HD2 -0.06 0.06 0.04 -0.04 6.97 6.96 1ngrA6 HIS 359 HE1 -0.06 -0.04 -0.12 -0.04 7.75 7.48 1ngrA6 LEU 360 H -0.09 0.45 -0.02 -0.55 8.37 8.16 1ngrA6 LEU 360 HA -0.09 0.03 0.34 -0.75 4.35 3.87 1ngrA6 LEU 360 HB2 -0.10 -0.03 0.04 -0.04 1.64 1.50 1ngrA6 LEU 360 HB3 -0.08 0.14 0.16 -0.04 1.64 1.82 1ngrA6 LEU 360 HG -0.19 0.02 -0.36 -0.04 1.64 1.06 1ngrA6 LEU 360 HD13 -0.22 -0.01 -0.12 -0.04 0.93 0.53 1ngrA6 LEU 360 HD23 -0.13 -0.02 -0.06 -0.04 0.89 0.63 1ngrA6 ALA 361 H -0.18 0.64 -0.17 -0.55 8.40 8.14 1ngrA6 ALA 361 HA 0.05 -0.01 0.27 -0.75 4.34 3.90 1ngrA6 ALA 361 HB3 -0.12 0.02 0.02 -0.04 1.41 1.29 1ngrA6 GLY 362 H -0.08 0.33 -0.21 -0.55 8.43 7.93 1ngrA6 GLY 362 HA2 0.04 0.31 0.47 -0.51 4.01 4.32 1ngrA6 GLY 362 HA3 -0.02 0.03 0.29 -0.51 4.01 3.80 1ngrA6 GLU 363 H -0.06 0.27 -0.24 -0.55 8.60 8.02 1ngrA6 GLU 363 HA -0.05 0.02 0.39 -0.75 4.29 3.90 1ngrA6 GLU 363 HB2 -0.10 0.09 0.13 -0.04 2.09 2.18 1ngrA6 GLU 363 HB3 -0.08 -0.03 0.15 -0.04 1.99 1.99 1ngrA6 GLU 363 HG2 -0.05 -0.00 0.06 -0.04 2.34 2.31 1ngrA6 GLU 363 HG3 -0.05 -0.00 0.00 -0.04 2.34 2.25 1ngrA6 LEU 364 H -0.11 0.37 -0.56 -0.55 8.37 7.52 1ngrA6 LEU 364 HA -0.22 0.08 0.58 -0.75 4.35 4.03 1ngrA6 LEU 364 HB2 -0.22 0.17 0.10 -0.04 1.64 1.66 1ngrA6 LEU 364 HB3 -0.79 -0.07 0.14 -0.04 1.64 0.88 1ngrA6 LEU 364 HG -0.41 0.12 -0.15 -0.04 1.64 1.16 1ngrA6 LEU 364 HD13 -0.70 -0.03 -0.10 -0.04 0.93 0.05 1ngrA6 LEU 364 HD23 -1.26 -0.01 -0.08 -0.04 0.89 -0.51 1ngrA6 GLY 365 H -0.05 0.29 -0.54 -0.55 8.43 7.58 1ngrA6 GLY 365 HA2 -0.01 0.01 0.21 -0.51 4.01 3.72 1ngrA6 GLY 365 HA3 -0.03 0.00 0.44 -0.51 4.01 3.91 1ngrA6 TYR 366 H 0.08 0.30 -0.26 -0.55 8.29 7.87 1ngrA6 TYR 366 HA -0.34 0.07 0.87 -0.75 4.56 4.40 1ngrA6 TYR 366 HB2 0.10 0.21 0.03 -0.04 3.06 3.35 1ngrA6 TYR 366 HB3 0.07 -0.11 -0.06 -0.04 2.98 2.85 1ngrA6 TYR 366 HD2 -0.05 -0.01 0.00 -0.04 7.15 7.05 1ngrA6 TYR 366 HE2 0.32 -0.04 -0.03 -0.04 6.85 7.05 1ngrA6 GLN 367 H -0.07 0.16 0.07 -0.55 8.47 8.08 1ngrA6 GLN 367 HA 0.09 0.16 0.45 -0.75 4.36 4.31 1ngrA6 GLN 367 HB2 0.25 0.04 0.13 -0.04 2.15 2.53 1ngrA6 GLN 367 HB3 0.21 -0.15 -0.00 -0.04 2.02 2.04 1ngrA6 GLN 367 HG2 0.08 0.03 0.10 -0.04 2.40 2.57 1ngrA6 GLN 367 HG3 0.09 0.06 0.04 -0.04 2.39 2.54 1ngrA6 GLN 367 HE21 0.09 -0.11 0.02 -0.04 6.97 6.93 1ngrA6 GLN 367 HE22 0.06 0.03 0.01 -0.04 7.69 7.76 1ngrA6 PRO 368 HA 0.09 0.11 0.22 -0.51 4.44 4.34 1ngrA6 PRO 368 HB2 0.04 0.05 0.03 -0.04 2.28 2.36 1ngrA6 PRO 368 HB3 0.03 0.09 0.12 -0.04 2.02 2.22 1ngrA6 PRO 368 HG2 0.05 0.01 0.09 -0.04 2.03 2.14 1ngrA6 PRO 368 HG3 0.03 0.10 0.09 -0.04 2.03 2.21 1ngrA6 PRO 368 HD2 0.08 0.09 0.21 -0.04 3.68 4.02 1ngrA6 PRO 368 HD3 0.06 0.21 0.23 -0.04 3.65 4.10 1ngrA6 GLU 369 H 0.11 0.15 -0.25 -0.55 8.60 8.06 1ngrA6 GLU 369 HA 0.04 0.09 0.37 -0.75 4.29 4.04 1ngrA6 GLU 369 HB2 0.03 0.00 -0.02 -0.04 2.09 2.06 1ngrA6 GLU 369 HB3 -0.04 0.06 -0.00 -0.04 1.99 1.96 1ngrA6 GLU 369 HG2 0.01 0.05 0.00 -0.04 2.34 2.36 1ngrA6 GLU 369 HG3 0.02 0.03 0.01 -0.04 2.34 2.36 1ngrA6 HIS 370 H 0.30 0.39 -0.38 -0.55 8.41 8.18 1ngrA6 HIS 370 HA -0.17 0.08 0.50 -0.75 4.63 4.29 1ngrA6 HIS 370 HB2 0.10 0.17 -0.07 -0.04 3.26 3.43 1ngrA6 HIS 370 HB3 -0.29 0.00 -0.09 -0.04 3.20 2.78 1ngrA6 HIS 370 HD2 0.07 -0.08 -0.02 -0.04 6.97 6.89 1ngrA6 HIS 370 HE1 0.08 0.04 0.01 -0.04 7.75 7.84 1ngrA6 ILE 371 H 0.25 0.30 -0.20 -0.55 8.25 8.05 1ngrA6 ILE 371 HA 0.57 0.03 0.27 -0.75 4.18 4.29 1ngrA6 ILE 371 HB 0.08 0.06 0.11 -0.04 1.89 2.10 1ngrA6 ILE 371 HG12 0.16 -0.04 -0.20 -0.04 1.49 1.36 1ngrA6 ILE 371 HG13 0.18 0.15 -0.24 -0.04 1.21 1.25 1ngrA6 ILE 371 HG23 -0.22 0.00 -0.05 -0.04 0.93 0.62 1ngrA6 ILE 371 HD13 -0.01 0.02 -0.04 -0.04 0.88 0.81 1ngrA6 ASP 372 H 0.14 0.63 -0.08 -0.55 8.40 8.54 1ngrA6 ASP 372 HA 0.18 0.07 0.51 -0.75 4.63 4.63 1ngrA6 ASP 372 HB2 0.08 0.09 0.08 -0.04 2.71 2.91 1ngrA6 ASP 372 HB3 0.08 0.02 -0.02 -0.04 2.70 2.74 1ngrA6 SER 373 H 0.10 0.25 -0.52 -0.55 8.46 7.74 1ngrA6 SER 373 HA 0.10 0.06 0.40 -0.75 4.49 4.30 1ngrA6 SER 373 HB2 -0.12 0.08 0.27 -0.04 3.95 4.14 1ngrA6 SER 373 HB3 -0.16 -0.07 0.09 -0.04 3.93 3.75 1ngrA6 PHE 374 H 0.30 0.40 -0.46 -0.55 8.34 8.03 1ngrA6 PHE 374 HA 0.01 0.04 0.31 -0.75 4.62 4.22 1ngrA6 PHE 374 HB2 0.38 0.21 0.13 -0.04 3.15 3.83 1ngrA6 PHE 374 HB3 -0.13 -0.13 -0.07 -0.04 3.06 2.68 1ngrA6 PHE 374 HD2 0.06 -0.03 -0.19 -0.04 7.28 7.07 1ngrA6 PHE 374 HE2 -0.36 0.04 -0.19 -0.04 7.38 6.84 1ngrA6 PHE 374 HZ -0.15 0.00 -0.08 -0.04 7.32 7.05 1ngrA6 THR 375 H 0.34 0.34 -0.22 -0.55 8.28 8.19 1ngrA6 THR 375 HA 0.06 0.05 0.66 -0.75 4.39 4.41 1ngrA6 THR 375 HB 0.52 -0.08 0.09 -0.04 4.32 4.80 1ngrA6 THR 375 HG23 0.21 0.03 0.02 -0.04 1.22 1.43 1ngrA6 HIS 376 H 0.20 0.11 -0.83 -0.55 8.41 7.34 1ngrA6 HIS 376 HA 0.03 0.08 0.62 -0.75 4.63 4.61 1ngrA6 HIS 376 HB2 0.02 0.03 0.05 -0.04 3.26 3.32 1ngrA6 HIS 376 HB3 -0.00 0.02 -0.01 -0.04 3.20 3.17 1ngrA6 HIS 376 HD2 -0.00 -0.02 -0.03 -0.04 6.97 6.88 1ngrA6 HIS 376 HE1 -0.00 -0.03 -0.01 -0.04 7.75 7.66 1ngrA6 GLU 377 H 0.11 0.14 -0.19 -0.55 8.60 8.12 1ngrA6 GLU 377 HA 0.06 0.05 0.48 -0.75 4.29 4.12 1ngrA6 GLU 377 HB2 0.04 0.16 -0.10 -0.04 2.09 2.15 1ngrA6 GLU 377 HB3 0.02 -0.13 0.02 -0.04 1.99 1.85 1ngrA6 GLU 377 HG2 0.04 -0.04 0.06 -0.04 2.34 2.36 1ngrA6 GLU 377 HG3 0.02 -0.00 0.06 -0.04 2.34 2.37 1ngrA6 ALA 378 H 0.02 0.08 0.11 -0.55 8.40 8.06 1ngrA6 ALA 378 HA 0.00 0.09 0.31 -0.75 4.34 3.99 1ngrA6 ALA 378 HB3 -0.00 -0.01 0.08 -0.04 1.41 1.43 1ngrA6 CYS 379 H -0.04 0.15 -0.24 -0.55 8.50 7.83 1ngrA6 CYS 379 HA -0.09 0.28 0.06 -0.75 4.58 4.08 1ngrA6 CYS 379 HB2 -0.08 -0.11 -0.02 -0.04 2.97 2.72 1ngrA6 CYS 379 HB3 -0.16 -0.12 -0.08 -0.04 2.97 2.57 1ngrA6 PRO 380 HA -0.31 0.21 0.44 -0.51 4.44 4.26 1ngrA6 PRO 380 HB2 -2.51 -0.01 -0.06 -0.04 2.28 -0.34 1ngrA6 PRO 380 HB3 -0.96 0.08 -0.30 -0.04 2.02 0.79 1ngrA6 PRO 380 HG2 -1.04 -0.09 0.08 -0.04 2.03 0.94 1ngrA6 PRO 380 HG3 -0.38 0.10 0.02 -0.04 2.03 1.73 1ngrA6 PRO 380 HD2 -0.23 0.09 0.16 -0.04 3.68 3.66 1ngrA6 PRO 380 HD3 -0.15 0.31 0.11 -0.04 3.65 3.88 1ngrA6 VAL 381 H -0.73 0.21 -0.05 -0.55 8.24 7.12 1ngrA6 VAL 381 HA -0.38 0.04 0.17 -0.75 4.13 3.20 1ngrA6 VAL 381 HB -0.19 -0.03 0.05 -0.04 2.12 1.92 1ngrA6 VAL 381 HG13 -0.07 0.06 0.05 -0.04 0.97 0.96 1ngrA6 VAL 381 HG23 -0.38 0.02 0.04 -0.04 0.95 0.59 1ngrA6 ARG 382 H -0.16 0.10 -0.43 -0.55 8.46 7.43 1ngrA6 ARG 382 HA -0.04 0.06 0.46 -0.75 4.34 4.07 1ngrA6 ARG 382 HB2 -0.06 -0.01 0.04 -0.04 1.90 1.84 1ngrA6 ARG 382 HB3 -0.03 0.04 0.01 -0.04 1.80 1.79 1ngrA6 ARG 382 HG2 -0.01 0.02 -0.04 -0.04 1.67 1.60 1ngrA6 ARG 382 HG3 -0.01 -0.01 -0.01 -0.04 1.67 1.60 1ngrA6 ARG 382 HD2 -0.03 -0.01 -0.05 -0.04 3.22 3.09 1ngrA6 ARG 382 HD3 -0.02 0.02 -0.04 -0.04 3.22 3.13 1ngrA6 ALA 383 H -0.06 0.46 0.10 -0.55 8.40 8.35 1ngrA6 ALA 383 HA 0.05 0.04 0.44 -0.75 4.34 4.12 1ngrA6 ALA 383 HB3 0.10 0.02 0.15 -0.04 1.41 1.65 1ngrA6 LEU 384 H -0.16 0.56 -0.46 -0.55 8.37 7.76 1ngrA6 LEU 384 HA -0.29 0.03 0.30 -0.75 4.35 3.64 1ngrA6 LEU 384 HB2 -0.70 0.00 -0.31 -0.04 1.64 0.59 1ngrA6 LEU 384 HB3 -0.30 0.14 -0.07 -0.04 1.64 1.37 1ngrA6 LEU 384 HG -0.15 -0.00 -0.17 -0.04 1.64 1.28 1ngrA6 LEU 384 HD13 -0.83 -0.00 -0.07 -0.04 0.93 -0.02 1ngrA6 LEU 384 HD23 -0.15 -0.01 -0.14 -0.04 0.89 0.56 1ngrA6 LEU 385 H -0.04 0.56 -0.01 -0.55 8.37 8.33 1ngrA6 LEU 385 HA 0.05 0.03 0.55 -0.75 4.35 4.23 1ngrA6 LEU 385 HB2 0.06 0.08 0.08 -0.04 1.64 1.82 1ngrA6 LEU 385 HB3 0.16 -0.02 0.01 -0.04 1.64 1.75 1ngrA6 LEU 385 HG -0.04 0.21 0.08 -0.04 1.64 1.85 1ngrA6 LEU 385 HD13 0.16 -0.01 -0.07 -0.04 0.93 0.98 1ngrA6 LEU 385 HD23 -0.36 -0.02 -0.09 -0.04 0.89 0.38 1ngrA6 ALA 386 H 0.05 0.32 -0.27 -0.55 8.40 7.96 1ngrA6 ALA 386 HA 0.06 0.09 0.48 -0.75 4.34 4.21 1ngrA6 ALA 386 HB3 0.05 0.02 0.06 -0.04 1.41 1.49 1ngrA6 SER 387 H 0.16 0.51 -0.15 -0.55 8.46 8.44 1ngrA6 SER 387 HA 0.13 0.09 0.35 -0.75 4.49 4.31 1ngrA6 SER 387 HB2 0.23 0.01 0.08 -0.04 3.95 4.24 1ngrA6 SER 387 HB3 0.49 0.00 0.15 -0.04 3.93 4.52 1ngrA6 TRP 388 H 0.35 0.62 0.09 -0.55 7.97 8.49 1ngrA6 TRP 388 HA 0.24 0.07 0.49 -0.75 4.62 4.66 1ngrA6 TRP 388 HB2 0.17 -0.01 0.15 -0.04 3.23 3.50 1ngrA6 TRP 388 HB3 -0.05 0.02 0.14 -0.04 3.23 3.30 1ngrA6 TRP 388 HD1 -0.58 0.04 0.07 -0.04 7.22 6.71 1ngrA6 TRP 388 HE1 -0.23 0.10 0.00 -0.04 10.20 10.04 1ngrA6 TRP 388 HE3 -0.24 0.02 -0.11 -0.04 7.59 7.22 1ngrA6 TRP 388 HZ2 -0.05 0.03 -0.11 -0.04 7.44 7.27 1ngrA6 TRP 388 HZ3 0.16 0.04 -0.21 -0.04 7.13 7.08 1ngrA6 TRP 388 HH2 0.05 0.06 -0.15 -0.04 7.19 7.11 1ngrA6 GLY 389 H 0.08 0.28 -0.43 -0.55 8.43 7.81 1ngrA6 GLY 389 HA2 -0.42 0.02 0.43 -0.51 4.01 3.53 1ngrA6 GLY 389 HA3 -0.02 0.06 0.38 -0.51 4.01 3.93 1ngrA6 ALA 390 H -0.14 0.36 -1.01 -0.55 8.40 7.06 1ngrA6 ALA 390 HA -0.08 0.06 0.69 -0.75 4.34 4.25 1ngrA6 ALA 390 HB3 -0.00 0.04 0.10 -0.04 1.41 1.51 1ngrA6 GLN 391 H -0.39 0.54 0.09 -0.55 8.47 8.16 1ngrA6 GLN 391 HA -0.12 0.05 0.71 -0.75 4.36 4.25 1ngrA6 GLN 391 HB2 -0.59 -0.03 0.15 -0.04 2.15 1.64 1ngrA6 GLN 391 HB3 -0.19 -0.00 0.04 -0.04 2.02 1.83 1ngrA6 GLN 391 HG2 -0.32 0.12 0.25 -0.04 2.40 2.42 1ngrA6 GLN 391 HG3 -0.26 0.02 0.07 -0.04 2.39 2.17 1ngrA6 GLN 391 HE21 0.13 0.50 0.02 -0.04 6.97 7.58 1ngrA6 GLN 391 HE22 0.16 -0.07 -0.08 -0.04 7.69 7.66 1ngrA6 ASP 392 H -0.09 0.18 0.14 -0.55 8.40 8.08 1ngrA6 ASP 392 HA -0.10 -0.00 0.47 -0.75 4.63 4.24 1ngrA6 ASP 392 HB2 -0.05 0.06 0.14 -0.04 2.71 2.81 1ngrA6 ASP 392 HB3 -0.04 0.00 0.20 -0.04 2.70 2.82 1ngrA6 SER 393 H -0.12 0.15 0.27 -0.55 8.46 8.21 1ngrA6 SER 393 HA -0.03 -0.00 0.25 -0.75 4.49 3.95 1ngrA6 SER 393 HB2 0.01 -0.06 0.18 -0.04 3.95 4.04 1ngrA6 SER 393 HB3 -0.02 0.05 0.18 -0.04 3.93 4.10 1ngrA6 ALA 394 H -0.31 0.61 0.16 -0.55 8.40 8.31 1ngrA6 ALA 394 HA -0.51 0.06 0.21 -0.75 4.34 3.34 1ngrA6 ALA 394 HB3 -1.48 -0.00 0.17 -0.04 1.41 0.05 1ngrA6 THR 395 H 0.12 0.73 0.54 -0.55 8.28 9.12 1ngrA6 THR 395 HA 0.11 0.04 0.54 -0.75 4.39 4.33 1ngrA6 THR 395 HB 0.09 -0.02 0.07 -0.04 4.32 4.42 1ngrA6 THR 395 HG23 0.04 0.03 -0.10 -0.04 1.22 1.15 1ngrA6 LEU 396 H 0.11 0.86 0.23 -0.55 8.37 9.02 1ngrA6 LEU 396 HA 0.38 0.06 0.50 -0.75 4.35 4.53 1ngrA6 LEU 396 HB2 -0.05 0.20 0.02 -0.04 1.64 1.77 1ngrA6 LEU 396 HB3 -0.01 -0.02 0.02 -0.04 1.64 1.59 1ngrA6 LEU 396 HG -0.76 -0.02 0.01 -0.04 1.64 0.82 1ngrA6 LEU 396 HD13 -0.28 0.04 0.02 -0.04 0.93 0.67 1ngrA6 LEU 396 HD23 -0.04 -0.03 0.02 -0.04 0.89 0.80 1ngrA6 ASP 397 H 0.10 0.20 -0.19 -0.55 8.40 7.97 1ngrA6 ASP 397 HA 0.06 0.07 0.23 -0.75 4.63 4.23 1ngrA6 ASP 397 HB2 0.07 0.04 -0.01 -0.04 2.71 2.76 1ngrA6 ASP 397 HB3 0.04 0.03 0.06 -0.04 2.70 2.79 1ngrA6 ALA 398 H 0.23 0.23 -0.56 -0.55 8.40 7.75 1ngrA6 ALA 398 HA 0.10 0.11 0.48 -0.75 4.34 4.27 1ngrA6 ALA 398 HB3 0.42 0.05 0.05 -0.04 1.41 1.88 1ngrA6 LEU 399 H 0.17 0.42 -0.06 -0.55 8.37 8.36 1ngrA6 LEU 399 HA -0.50 0.07 0.37 -0.75 4.35 3.53 1ngrA6 LEU 399 HB2 -0.88 0.04 0.05 -0.04 1.64 0.80 1ngrA6 LEU 399 HB3 0.18 0.08 0.07 -0.04 1.64 1.93 1ngrA6 LEU 399 HG -0.50 -0.04 0.02 -0.04 1.64 1.08 1ngrA6 LEU 399 HD13 -0.85 0.00 -0.06 -0.04 0.93 -0.02 1ngrA6 LEU 399 HD23 0.00 0.00 -0.22 -0.04 0.89 0.63 1ngrA6 LEU 400 H 0.06 0.61 -0.21 -0.55 8.37 8.29 1ngrA6 LEU 400 HA 0.01 -0.01 0.35 -0.75 4.35 3.95 1ngrA6 LEU 400 HB2 0.04 0.04 0.01 -0.04 1.64 1.70 1ngrA6 LEU 400 HB3 0.04 0.03 0.04 -0.04 1.64 1.71 1ngrA6 LEU 400 HG 0.01 -0.09 -0.08 -0.04 1.64 1.44 1ngrA6 LEU 400 HD13 0.01 -0.00 -0.09 -0.04 0.93 0.81 1ngrA6 LEU 400 HD23 0.01 0.01 -0.22 -0.04 0.89 0.65 1ngrA6 ALA 401 H 0.00 0.37 -0.39 -0.55 8.40 7.83 1ngrA6 ALA 401 HA -0.01 -0.00 0.43 -0.75 4.34 4.01 1ngrA6 ALA 401 HB3 0.00 0.05 0.12 -0.04 1.41 1.54 1ngrA6 ALA 402 H -0.08 0.59 -0.12 -0.55 8.40 8.25 1ngrA6 ALA 402 HA -0.07 0.05 0.44 -0.75 4.34 4.00 1ngrA6 ALA 402 HB3 -0.21 0.02 -0.02 -0.04 1.41 1.16 1ngrA6 LEU 403 H -0.10 0.72 -0.15 -0.55 8.37 8.29 1ngrA6 LEU 403 HA -0.07 -0.04 0.34 -0.75 4.35 3.82 1ngrA6 LEU 403 HB2 -0.04 0.14 0.15 -0.04 1.64 1.84 1ngrA6 LEU 403 HB3 -0.04 0.11 -0.10 -0.04 1.64 1.57 1ngrA6 LEU 403 HG -0.09 0.05 -0.01 -0.04 1.64 1.55 1ngrA6 LEU 403 HD13 -0.00 -0.03 -0.14 -0.04 0.93 0.72 1ngrA6 LEU 403 HD23 -0.07 -0.02 0.01 -0.04 0.89 0.77 1ngrA6 ARG 404 H -0.03 0.65 -0.19 -0.55 8.46 8.33 1ngrA6 ARG 404 HA -0.02 -0.13 0.05 -0.75 4.34 3.49 1ngrA6 ARG 404 HB2 -0.01 0.02 0.05 -0.04 1.90 1.91 1ngrA6 ARG 404 HB3 -0.01 0.11 0.07 -0.04 1.80 1.93 1ngrA6 ARG 404 HG2 -0.01 0.03 -0.08 -0.04 1.67 1.57 1ngrA6 ARG 404 HG3 -0.01 -0.11 0.02 -0.04 1.67 1.53 1ngrA6 ARG 404 HD2 -0.00 0.02 -0.04 -0.04 3.22 3.16 1ngrA6 ARG 404 HD3 -0.00 0.01 -0.04 -0.04 3.22 3.15 1ngrA6 ARG 405 H -0.03 0.49 -0.47 -0.55 8.46 7.89 1ngrA6 ARG 405 HA -0.02 0.00 0.50 -0.75 4.34 4.07 1ngrA6 ARG 405 HB2 -0.02 0.07 0.13 -0.04 1.90 2.04 1ngrA6 ARG 405 HB3 -0.03 0.19 0.17 -0.04 1.80 2.08 1ngrA6 ARG 405 HG2 -0.02 -0.03 -0.08 -0.04 1.67 1.50 1ngrA6 ARG 405 HG3 -0.02 -0.05 0.11 -0.04 1.67 1.67 1ngrA6 ARG 405 HD2 -0.01 -0.05 0.01 -0.04 3.22 3.13 1ngrA6 ARG 405 HD3 -0.02 -0.01 0.02 -0.04 3.22 3.18 1ngrA6 ILE 406 H -0.03 0.40 -0.17 -0.55 8.25 7.91 1ngrA6 ILE 406 HA -0.00 0.15 0.62 -0.75 4.18 4.19 1ngrA6 ILE 406 HB 0.05 -0.04 0.18 -0.04 1.89 2.04 1ngrA6 ILE 406 HG12 -0.02 -0.01 0.02 -0.04 1.49 1.44 1ngrA6 ILE 406 HG13 0.03 -0.09 0.03 -0.04 1.21 1.14 1ngrA6 ILE 406 HG23 -0.01 0.02 -0.05 -0.04 0.93 0.85 1ngrA6 ILE 406 HD13 -0.04 0.05 -0.05 -0.04 0.88 0.79 1ngrA6 GLN 407 H -0.01 0.46 -0.90 -0.55 8.47 7.47 1ngrA6 GLN 407 HA -0.01 0.15 0.29 -0.75 4.36 4.03 1ngrA6 GLN 407 HB2 -0.00 0.05 -0.07 -0.04 2.15 2.08 1ngrA6 GLN 407 HB3 -0.00 0.07 0.11 -0.04 2.02 2.17 1ngrA6 GLN 407 HG2 -0.01 -0.08 0.17 -0.04 2.40 2.45 1ngrA6 GLN 407 HG3 -0.00 0.02 0.07 -0.04 2.39 2.44 1ngrA6 GLN 407 HE21 -0.01 -0.08 0.23 -0.04 6.97 7.07 1ngrA6 GLN 407 HE22 -0.00 -0.01 0.07 -0.04 7.69 7.71 1ngrA6 ARG 408 H -0.02 0.43 -0.53 -0.55 8.46 7.79 1ngrA6 ARG 408 HA -0.04 0.06 0.66 -0.75 4.34 4.27 1ngrA6 ARG 408 HB2 -0.06 0.14 0.12 -0.04 1.90 2.05 1ngrA6 ARG 408 HB3 -0.08 -0.15 0.15 -0.04 1.80 1.68 1ngrA6 ARG 408 HG2 -0.04 0.25 -0.07 -0.04 1.67 1.77 1ngrA6 ARG 408 HG3 -0.20 -0.03 0.04 -0.04 1.67 1.45 1ngrA6 ARG 408 HD2 -0.11 -0.12 0.05 -0.04 3.22 3.00 1ngrA6 ARG 408 HD3 -0.05 0.07 -0.03 -0.04 3.22 3.17 1ngrA6 ALA 409 H -0.02 0.70 -0.49 -0.55 8.40 8.05 1ngrA6 ALA 409 HA -0.01 0.07 0.49 -0.75 4.34 4.14 1ngrA6 ALA 409 HB3 -0.01 0.05 0.03 -0.04 1.41 1.44 1ngrA6 ASP 410 H -0.02 0.09 -0.27 -0.55 8.40 7.66 1ngrA6 ASP 410 HA -0.01 0.10 0.43 -0.75 4.63 4.40 1ngrA6 ASP 410 HB2 -0.02 0.07 0.02 -0.04 2.71 2.74 1ngrA6 ASP 410 HB3 -0.02 0.06 0.11 -0.04 2.70 2.81 1ngrA6 ILE 411 H -0.02 0.14 -0.24 -0.55 8.25 7.58 1ngrA6 ILE 411 HA -0.00 0.11 0.38 -0.75 4.18 3.92 1ngrA6 ILE 411 HB -0.01 0.08 -0.03 -0.04 1.89 1.88 1ngrA6 ILE 411 HG12 -0.01 0.09 -0.12 -0.04 1.49 1.41 1ngrA6 ILE 411 HG13 -0.03 -0.11 -0.01 -0.04 1.21 1.01 1ngrA6 ILE 411 HG23 0.03 -0.00 -0.14 -0.04 0.93 0.77 1ngrA6 ILE 411 HD13 -0.04 -0.01 -0.10 -0.04 0.88 0.69 1ngrA6 VAL 412 H -0.01 0.16 -0.41 -0.55 8.24 7.42 1ngrA6 VAL 412 HA 0.01 0.05 0.28 -0.75 4.13 3.72 1ngrA6 VAL 412 HB -0.01 0.04 0.13 -0.04 2.12 2.24 1ngrA6 VAL 412 HG13 0.00 -0.00 -0.14 -0.04 0.97 0.79 1ngrA6 VAL 412 HG23 -0.01 0.05 0.04 -0.04 0.95 1.00 1ngrA6 GLU 413 H -0.00 0.63 -0.11 -0.55 8.60 8.58 1ngrA6 GLU 413 HA -0.00 0.03 0.42 -0.75 4.29 3.98 1ngrA6 GLU 413 HB2 -0.00 0.13 0.14 -0.04 2.09 2.31 1ngrA6 GLU 413 HB3 -0.00 -0.01 0.01 -0.04 1.99 1.95 1ngrA6 GLU 413 HG2 -0.00 -0.01 0.01 -0.04 2.34 2.30 1ngrA6 GLU 413 HG3 -0.00 -0.02 0.04 -0.04 2.34 2.31 1ngrA6 SER 414 H -0.00 0.31 -0.30 -0.55 8.46 7.92 1ngrA6 SER 414 HA -0.00 0.02 0.34 -0.75 4.49 4.09 1ngrA6 SER 414 HB2 -0.00 0.10 0.12 -0.04 3.95 4.13 1ngrA6 SER 414 HB3 0.00 0.05 0.05 -0.04 3.93 4.00 1ngrA6 LEU 415 H 0.01 0.52 -0.24 -0.55 8.37 8.11 1ngrA6 LEU 415 HA -0.00 -0.02 0.41 -0.75 4.35 3.99 1ngrA6 LEU 415 HB2 0.01 0.10 0.17 -0.04 1.64 1.89 1ngrA6 LEU 415 HB3 -0.01 -0.06 -0.13 -0.04 1.64 1.40 1ngrA6 LEU 415 HG 0.06 -0.02 -0.01 -0.04 1.64 1.62 1ngrA6 LEU 415 HD13 0.12 -0.04 -0.13 -0.04 0.93 0.85 1ngrA6 LEU 415 HD23 -0.03 -0.01 0.03 -0.04 0.89 0.84 1ngrA6 CYS 416 H -0.01 0.35 -0.41 -0.55 8.50 7.88 1ngrA6 CYS 416 HA -0.02 0.03 0.56 -0.75 4.58 4.39 1ngrA6 CYS 416 HB2 -0.01 0.11 0.14 -0.04 2.97 3.17 1ngrA6 CYS 416 HB3 -0.01 -0.01 0.07 -0.04 2.97 2.98 1ngrA6 SER 417 H -0.01 0.35 -0.01 -0.55 8.46 8.24 1ngrA6 SER 417 HA -0.00 -0.02 0.36 -0.75 4.49 4.07 1ngrA6 SER 417 HB2 -0.01 0.16 -0.13 -0.04 3.95 3.94 1ngrA6 SER 417 HB3 -0.01 -0.07 0.04 -0.04 3.93 3.86 1ngrA6 GLU 418 H -0.01 0.74 0.24 -0.55 8.60 9.02 1ngrA6 GLU 418 HA -0.01 0.03 0.15 -0.75 4.29 3.70 1ngrA6 GLU 418 HB2 -0.01 -0.03 -0.13 -0.04 2.09 1.89 1ngrA6 GLU 418 HB3 -0.01 -0.03 0.04 -0.04 1.99 1.95 1ngrA6 GLU 418 HG2 -0.00 -0.01 0.11 -0.04 2.34 2.39 1ngrA6 GLU 418 HG3 -0.00 0.15 0.01 -0.04 2.34 2.45