============================================================================= 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 2.489 3.387 -3.746 -99.200 -91.000 TRP 24 1.040 -0.054 -2.510 6.993 -99.200 -91.000 TRP6 24 1.020 0.329 -4.467 5.666 -99.200 -91.000 HIS 26 0.900 -8.273 -3.154 8.270 -99.200 -91.000 TYR 33 0.840 0.303 -9.059 -2.846 -99.200 -91.000 HIS 37 0.900 0.904 -14.572 -0.213 -99.200 -91.000 PHE 41 1.000 3.531 -7.818 1.314 -99.200 -91.000 HIS 43 0.900 8.371 -12.696 9.271 -99.200 -91.000 TRP 55 1.040 -0.252 -3.778 -5.120 -99.200 -91.000 TRP6 55 1.020 -0.604 -1.675 -6.197 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ngrA9 GLY 334 HA2 0.01 0.00 0.16 -0.51 4.01 3.67 1ngrA9 GLY 334 HA3 0.02 -0.09 0.23 -0.51 4.01 3.65 1ngrA9 ASN 335 H -0.00 0.07 0.14 -0.55 8.53 8.20 1ngrA9 ASN 335 HA -0.00 0.12 0.69 -0.75 4.76 4.82 1ngrA9 ASN 335 HB2 -0.02 0.00 0.12 -0.04 2.88 2.95 1ngrA9 ASN 335 HB3 -0.01 0.01 0.11 -0.04 2.79 2.86 1ngrA9 ASN 335 HD21 -0.01 0.00 0.03 -0.04 7.03 7.02 1ngrA9 ASN 335 HD22 -0.01 0.01 0.02 -0.04 7.74 7.72 1ngrA9 LEU 336 H 0.00 0.12 0.12 -0.55 8.37 8.07 1ngrA9 LEU 336 HA 0.04 0.20 0.63 -0.75 4.35 4.46 1ngrA9 LEU 336 HB2 0.01 -0.01 0.08 -0.04 1.64 1.68 1ngrA9 LEU 336 HB3 0.04 -0.10 -0.00 -0.04 1.64 1.54 1ngrA9 LEU 336 HG -0.03 0.02 0.03 -0.04 1.64 1.62 1ngrA9 LEU 336 HD13 -0.09 0.07 0.12 -0.04 0.93 0.99 1ngrA9 LEU 336 HD23 -0.05 0.00 -0.20 -0.04 0.89 0.60 1ngrA9 TYR 337 H 0.22 0.40 0.21 -0.55 8.29 8.57 1ngrA9 TYR 337 HA 0.14 0.09 0.30 -0.75 4.56 4.33 1ngrA9 TYR 337 HB2 0.52 0.06 0.03 -0.04 3.06 3.63 1ngrA9 TYR 337 HB3 0.30 0.06 0.15 -0.04 2.98 3.45 1ngrA9 TYR 337 HD2 0.16 0.04 -0.14 -0.04 7.15 7.17 1ngrA9 TYR 337 HE2 0.02 -0.01 -0.04 -0.04 6.85 6.78 1ngrA9 SER 338 H 0.24 0.12 0.11 -0.55 8.46 8.38 1ngrA9 SER 338 HA 0.17 0.14 0.34 -0.75 4.49 4.39 1ngrA9 SER 338 HB2 0.07 -0.04 -0.02 -0.04 3.95 3.92 1ngrA9 SER 338 HB3 0.09 0.02 0.13 -0.04 3.93 4.13 1ngrA9 SER 339 H 0.03 0.06 -1.03 -0.55 8.46 6.98 1ngrA9 SER 339 HA 0.01 0.04 0.33 -0.75 4.49 4.12 1ngrA9 SER 339 HB2 0.00 -0.18 -0.02 -0.04 3.95 3.72 1ngrA9 SER 339 HB3 -0.02 0.16 -0.07 -0.04 3.93 3.95 1ngrA9 LEU 340 H -0.05 0.32 -0.18 -0.55 8.37 7.91 1ngrA9 LEU 340 HA -0.02 0.06 0.69 -0.75 4.35 4.31 1ngrA9 LEU 340 HB2 -0.12 0.14 0.19 -0.04 1.64 1.80 1ngrA9 LEU 340 HB3 -0.05 -0.06 0.07 -0.04 1.64 1.56 1ngrA9 LEU 340 HG -0.05 0.02 0.08 -0.04 1.64 1.65 1ngrA9 LEU 340 HD13 -0.09 0.01 0.02 -0.04 0.93 0.82 1ngrA9 LEU 340 HD23 -0.02 -0.02 0.03 -0.04 0.89 0.84 1ngrA9 PRO 341 HA 0.02 0.20 0.53 -0.51 4.44 4.68 1ngrA9 PRO 341 HB2 0.01 -0.04 0.08 -0.04 2.28 2.28 1ngrA9 PRO 341 HB3 0.01 0.09 0.07 -0.04 2.02 2.15 1ngrA9 PRO 341 HG2 0.00 -0.06 -0.07 -0.04 2.03 1.86 1ngrA9 PRO 341 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 1ngrA9 PRO 341 HD2 -0.00 -0.04 0.24 -0.04 3.68 3.84 1ngrA9 PRO 341 HD3 -0.00 0.44 0.33 -0.04 3.65 4.37 1ngrA9 LEU 342 H 0.00 0.06 -0.33 -0.55 8.37 7.55 1ngrA9 LEU 342 HA 0.01 0.17 0.39 -0.75 4.35 4.17 1ngrA9 LEU 342 HB2 -0.00 0.08 0.06 -0.04 1.64 1.73 1ngrA9 LEU 342 HB3 -0.00 -0.03 0.01 -0.04 1.64 1.58 1ngrA9 LEU 342 HG -0.00 0.08 0.03 -0.04 1.64 1.71 1ngrA9 LEU 342 HD13 0.00 -0.01 0.01 -0.04 0.93 0.90 1ngrA9 LEU 342 HD23 0.00 -0.01 0.07 -0.04 0.89 0.91 1ngrA9 THR 343 H 0.01 0.22 0.16 -0.55 8.28 8.12 1ngrA9 THR 343 HA 0.01 0.06 0.29 -0.75 4.39 4.00 1ngrA9 THR 343 HB 0.01 0.06 0.06 -0.04 4.32 4.41 1ngrA9 THR 343 HG23 0.01 0.01 0.08 -0.04 1.22 1.27 1ngrA9 LYS 344 H 0.01 0.08 -0.76 -0.55 8.42 7.20 1ngrA9 LYS 344 HA 0.02 0.05 0.47 -0.75 4.32 4.10 1ngrA9 LYS 344 HB2 -0.00 -0.01 0.03 -0.04 1.87 1.85 1ngrA9 LYS 344 HB3 -0.00 0.07 -0.03 -0.04 1.79 1.78 1ngrA9 LYS 344 HG2 -0.01 0.04 -0.08 -0.04 1.46 1.37 1ngrA9 LYS 344 HG3 0.02 -0.09 0.00 -0.04 1.46 1.35 1ngrA9 LYS 344 HD2 -0.00 -0.05 0.01 -0.04 1.69 1.61 1ngrA9 LYS 344 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 1ngrA9 LYS 344 HE2 -0.01 0.10 -0.13 -0.04 2.99 2.91 1ngrA9 LYS 344 HE3 -0.00 -0.08 -0.05 -0.04 2.99 2.82 1ngrA9 ARG 345 H 0.04 0.57 -0.11 -0.55 8.46 8.40 1ngrA9 ARG 345 HA 0.10 0.07 0.49 -0.75 4.34 4.24 1ngrA9 ARG 345 HB2 0.05 0.07 -0.02 -0.04 1.90 1.96 1ngrA9 ARG 345 HB3 0.05 -0.05 -0.09 -0.04 1.80 1.67 1ngrA9 ARG 345 HG2 0.13 0.02 -0.05 -0.04 1.67 1.74 1ngrA9 ARG 345 HG3 0.23 -0.05 -0.01 -0.04 1.67 1.79 1ngrA9 ARG 345 HD2 0.06 -0.02 -0.02 -0.04 3.22 3.20 1ngrA9 ARG 345 HD3 0.08 0.14 -0.02 -0.04 3.22 3.38 1ngrA9 GLU 346 H 0.02 0.34 -0.27 -0.55 8.60 8.14 1ngrA9 GLU 346 HA 0.00 0.04 0.47 -0.75 4.29 4.05 1ngrA9 GLU 346 HB2 0.01 0.11 0.14 -0.04 2.09 2.31 1ngrA9 GLU 346 HB3 0.00 0.00 0.05 -0.04 1.99 2.00 1ngrA9 GLU 346 HG2 0.01 -0.04 0.07 -0.04 2.34 2.33 1ngrA9 GLU 346 HG3 0.00 0.02 0.04 -0.04 2.34 2.36 1ngrA9 GLU 347 H 0.02 0.48 -0.02 -0.55 8.60 8.53 1ngrA9 GLU 347 HA 0.01 0.03 0.45 -0.75 4.29 4.03 1ngrA9 GLU 347 HB2 0.01 -0.02 0.08 -0.04 2.09 2.11 1ngrA9 GLU 347 HB3 0.02 0.08 0.18 -0.04 1.99 2.23 1ngrA9 GLU 347 HG2 0.02 -0.06 -0.01 -0.04 2.34 2.24 1ngrA9 GLU 347 HG3 0.01 -0.00 0.01 -0.04 2.34 2.32 1ngrA9 VAL 348 H 0.04 0.35 -0.56 -0.55 8.24 7.52 1ngrA9 VAL 348 HA 0.04 -0.01 0.63 -0.75 4.13 4.04 1ngrA9 VAL 348 HB 0.08 0.14 0.15 -0.04 2.12 2.46 1ngrA9 VAL 348 HG13 0.07 -0.03 -0.05 -0.04 0.97 0.92 1ngrA9 VAL 348 HG23 0.12 0.01 -0.08 -0.04 0.95 0.96 1ngrA9 GLU 349 H 0.00 0.42 -0.14 -0.55 8.60 8.34 1ngrA9 GLU 349 HA -0.04 0.03 0.48 -0.75 4.29 4.01 1ngrA9 GLU 349 HB2 -0.02 0.16 0.13 -0.04 2.09 2.31 1ngrA9 GLU 349 HB3 -0.04 -0.05 0.06 -0.04 1.99 1.92 1ngrA9 GLU 349 HG2 -0.07 -0.06 -0.02 -0.04 2.34 2.16 1ngrA9 GLU 349 HG3 -0.03 0.06 0.05 -0.04 2.34 2.38 1ngrA9 LYS 350 H 0.01 0.31 -0.44 -0.55 8.42 7.74 1ngrA9 LYS 350 HA 0.02 0.02 0.53 -0.75 4.32 4.13 1ngrA9 LYS 350 HB2 0.01 -0.05 0.04 -0.04 1.87 1.83 1ngrA9 LYS 350 HB3 0.01 0.08 0.12 -0.04 1.79 1.96 1ngrA9 LYS 350 HG2 0.01 -0.04 -0.05 -0.04 1.46 1.34 1ngrA9 LYS 350 HG3 0.01 -0.05 -0.01 -0.04 1.46 1.37 1ngrA9 LYS 350 HD2 0.01 -0.04 0.04 -0.04 1.69 1.66 1ngrA9 LYS 350 HD3 0.02 0.12 -0.21 -0.04 1.68 1.57 1ngrA9 LYS 350 HE2 0.01 -0.04 -0.09 -0.04 2.99 2.84 1ngrA9 LYS 350 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.89 1ngrA9 LEU 351 H 0.03 0.23 -0.15 -0.55 8.37 7.92 1ngrA9 LEU 351 HA 0.03 0.08 0.63 -0.75 4.35 4.33 1ngrA9 LEU 351 HB2 0.04 -0.03 0.18 -0.04 1.64 1.79 1ngrA9 LEU 351 HB3 0.03 -0.10 -0.02 -0.04 1.64 1.51 1ngrA9 LEU 351 HG 0.02 0.21 -0.02 -0.04 1.64 1.82 1ngrA9 LEU 351 HD13 0.03 0.01 -0.15 -0.04 0.93 0.79 1ngrA9 LEU 351 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.81 1ngrA9 LEU 352 H 0.04 0.71 0.05 -0.55 8.37 8.63 1ngrA9 LEU 352 HA 0.07 0.01 0.57 -0.75 4.35 4.25 1ngrA9 LEU 352 HB2 0.03 0.11 0.12 -0.04 1.64 1.86 1ngrA9 LEU 352 HB3 0.11 -0.09 0.13 -0.04 1.64 1.76 1ngrA9 LEU 352 HG 0.03 -0.00 0.00 -0.04 1.64 1.63 1ngrA9 LEU 352 HD13 -0.08 -0.00 -0.04 -0.04 0.93 0.77 1ngrA9 LEU 352 HD23 0.00 -0.00 -0.06 -0.04 0.89 0.79 1ngrA9 ASN 353 H 0.07 0.64 -0.38 -0.55 8.53 8.32 1ngrA9 ASN 353 HA 0.08 0.28 0.20 -0.75 4.76 4.57 1ngrA9 ASN 353 HB2 0.05 0.24 0.05 -0.04 2.88 3.18 1ngrA9 ASN 353 HB3 0.06 -0.05 0.11 -0.04 2.79 2.87 1ngrA9 ASN 353 HD21 0.05 -0.10 -0.09 -0.04 7.03 6.85 1ngrA9 ASN 353 HD22 0.05 0.09 -0.19 -0.04 7.74 7.66 1ngrA9 GLY 354 H 0.11 0.25 0.13 -0.55 8.43 8.37 1ngrA9 GLY 354 HA2 0.41 0.05 0.34 -0.51 4.01 4.30 1ngrA9 GLY 354 HA3 0.15 0.09 0.44 -0.51 4.01 4.18 1ngrA9 ASP 355 H 0.30 0.48 0.41 -0.55 8.40 9.03 1ngrA9 ASP 355 HA 0.01 0.07 0.46 -0.75 4.63 4.41 1ngrA9 ASP 355 HB2 0.07 0.19 0.15 -0.04 2.71 3.07 1ngrA9 ASP 355 HB3 0.07 -0.11 -0.17 -0.04 2.70 2.45 1ngrA9 THR 356 H 0.09 0.23 -0.02 -0.55 8.28 8.02 1ngrA9 THR 356 HA 0.14 0.07 0.13 -0.75 4.39 3.98 1ngrA9 THR 356 HB 0.06 0.06 0.12 -0.04 4.32 4.52 1ngrA9 THR 356 HG23 -0.02 0.02 0.04 -0.04 1.22 1.21 1ngrA9 TRP 357 H 0.19 0.53 -0.12 -0.55 7.97 8.02 1ngrA9 TRP 357 HA -0.07 0.04 0.53 -0.75 4.62 4.37 1ngrA9 TRP 357 HB2 -0.10 -0.03 0.03 -0.04 3.23 3.08 1ngrA9 TRP 357 HB3 -0.05 0.36 -0.03 -0.04 3.23 3.47 1ngrA9 TRP 357 HD1 -0.01 0.02 0.02 -0.04 7.22 7.20 1ngrA9 TRP 357 HE1 -0.00 0.06 -0.03 -0.04 10.20 10.19 1ngrA9 TRP 357 HE3 -0.18 -0.02 -0.22 -0.04 7.59 7.13 1ngrA9 TRP 357 HZ2 0.04 0.05 -0.01 -0.04 7.44 7.47 1ngrA9 TRP 357 HZ3 -0.26 0.03 -0.09 -0.04 7.13 6.76 1ngrA9 TRP 357 HH2 0.14 0.25 0.07 -0.04 7.19 7.61 1ngrA9 ARG 358 H -1.46 0.26 -0.25 -0.55 8.46 6.46 1ngrA9 ARG 358 HA -1.62 0.00 0.41 -0.75 4.34 2.38 1ngrA9 ARG 358 HB2 -0.73 0.15 0.13 -0.04 1.90 1.41 1ngrA9 ARG 358 HB3 -0.66 -0.03 -0.02 -0.04 1.80 1.05 1ngrA9 ARG 358 HG2 -0.85 0.00 -0.01 -0.04 1.67 0.77 1ngrA9 ARG 358 HG3 -1.13 -0.07 0.06 -0.04 1.67 0.49 1ngrA9 ARG 358 HD2 0.02 0.02 -0.01 -0.04 3.22 3.20 1ngrA9 ARG 358 HD3 -0.21 0.02 0.04 -0.04 3.22 3.03 1ngrA9 HIS 359 H -0.40 0.26 -0.19 -0.55 8.41 7.53 1ngrA9 HIS 359 HA -0.16 0.02 0.40 -0.75 4.63 4.14 1ngrA9 HIS 359 HB2 -0.14 0.17 0.16 -0.04 3.26 3.42 1ngrA9 HIS 359 HB3 -0.10 0.02 0.06 -0.04 3.20 3.13 1ngrA9 HIS 359 HD2 -0.08 0.01 0.01 -0.04 6.97 6.87 1ngrA9 HIS 359 HE1 -0.09 -0.02 -0.06 -0.04 7.75 7.53 1ngrA9 LEU 360 H -0.09 0.41 -0.13 -0.55 8.37 8.01 1ngrA9 LEU 360 HA -0.08 0.05 0.40 -0.75 4.35 3.97 1ngrA9 LEU 360 HB2 -0.06 -0.02 0.06 -0.04 1.64 1.57 1ngrA9 LEU 360 HB3 -0.07 0.11 0.20 -0.04 1.64 1.85 1ngrA9 LEU 360 HG -0.22 0.03 -0.41 -0.04 1.64 0.99 1ngrA9 LEU 360 HD13 -0.18 -0.00 -0.11 -0.04 0.93 0.60 1ngrA9 LEU 360 HD23 -0.15 -0.02 -0.05 -0.04 0.89 0.63 1ngrA9 ALA 361 H -0.21 0.76 -0.04 -0.55 8.40 8.37 1ngrA9 ALA 361 HA -0.05 0.01 0.37 -0.75 4.34 3.91 1ngrA9 ALA 361 HB3 -0.06 -0.00 0.04 -0.04 1.41 1.34 1ngrA9 GLY 362 H -0.16 0.64 -0.12 -0.55 8.43 8.25 1ngrA9 GLY 362 HA2 0.05 0.22 0.44 -0.51 4.01 4.21 1ngrA9 GLY 362 HA3 -0.05 0.01 0.28 -0.51 4.01 3.73 1ngrA9 GLU 363 H -0.06 0.36 -0.31 -0.55 8.60 8.05 1ngrA9 GLU 363 HA -0.01 0.00 0.46 -0.75 4.29 3.99 1ngrA9 GLU 363 HB2 -0.05 0.13 0.22 -0.04 2.09 2.34 1ngrA9 GLU 363 HB3 -0.03 -0.08 0.12 -0.04 1.99 1.96 1ngrA9 GLU 363 HG2 -0.02 -0.04 0.05 -0.04 2.34 2.29 1ngrA9 GLU 363 HG3 -0.02 -0.02 0.02 -0.04 2.34 2.27 1ngrA9 LEU 364 H -0.05 0.33 -0.57 -0.55 8.37 7.53 1ngrA9 LEU 364 HA 0.01 0.08 0.64 -0.75 4.35 4.33 1ngrA9 LEU 364 HB2 -0.16 0.09 0.17 -0.04 1.64 1.69 1ngrA9 LEU 364 HB3 -0.18 -0.07 0.15 -0.04 1.64 1.49 1ngrA9 LEU 364 HG -0.28 0.11 -0.13 -0.04 1.64 1.30 1ngrA9 LEU 364 HD13 -1.24 -0.04 -0.09 -0.04 0.93 -0.49 1ngrA9 LEU 364 HD23 -0.11 0.00 -0.12 -0.04 0.89 0.61 1ngrA9 GLY 365 H 0.01 0.27 -0.67 -0.55 8.43 7.50 1ngrA9 GLY 365 HA2 0.02 0.01 0.19 -0.51 4.01 3.72 1ngrA9 GLY 365 HA3 -0.03 -0.02 0.22 -0.51 4.01 3.67 1ngrA9 TYR 366 H 0.16 0.31 -0.36 -0.55 8.29 7.85 1ngrA9 TYR 366 HA 0.01 0.06 0.88 -0.75 4.56 4.76 1ngrA9 TYR 366 HB2 0.16 0.12 -0.05 -0.04 3.06 3.26 1ngrA9 TYR 366 HB3 0.22 -0.10 -0.08 -0.04 2.98 2.99 1ngrA9 TYR 366 HD2 0.04 -0.02 0.01 -0.04 7.15 7.14 1ngrA9 TYR 366 HE2 0.22 -0.06 -0.02 -0.04 6.85 6.95 1ngrA9 GLN 367 H 0.22 0.14 0.07 -0.55 8.47 8.36 1ngrA9 GLN 367 HA 0.12 0.16 0.48 -0.75 4.36 4.37 1ngrA9 GLN 367 HB2 0.28 0.04 0.13 -0.04 2.15 2.56 1ngrA9 GLN 367 HB3 0.20 -0.15 -0.03 -0.04 2.02 1.99 1ngrA9 GLN 367 HG2 0.08 0.04 0.10 -0.04 2.40 2.57 1ngrA9 GLN 367 HG3 0.10 0.06 0.04 -0.04 2.39 2.55 1ngrA9 GLN 367 HE21 0.06 -0.11 0.02 -0.04 6.97 6.90 1ngrA9 GLN 367 HE22 0.05 0.03 0.01 -0.04 7.69 7.74 1ngrA9 PRO 368 HA 0.04 0.12 0.10 -0.51 4.44 4.20 1ngrA9 PRO 368 HB2 -0.00 0.04 0.01 -0.04 2.28 2.29 1ngrA9 PRO 368 HB3 -0.00 0.09 0.10 -0.04 2.02 2.17 1ngrA9 PRO 368 HG2 0.02 -0.00 0.09 -0.04 2.03 2.10 1ngrA9 PRO 368 HG3 0.01 0.10 0.08 -0.04 2.03 2.19 1ngrA9 PRO 368 HD2 0.06 0.09 0.19 -0.04 3.68 3.98 1ngrA9 PRO 368 HD3 0.05 0.22 0.23 -0.04 3.65 4.11 1ngrA9 GLU 369 H 0.03 0.15 -0.20 -0.55 8.60 8.04 1ngrA9 GLU 369 HA -0.04 0.08 0.41 -0.75 4.29 3.99 1ngrA9 GLU 369 HB2 -0.18 0.01 0.01 -0.04 2.09 1.89 1ngrA9 GLU 369 HB3 -0.16 0.06 0.01 -0.04 1.99 1.86 1ngrA9 GLU 369 HG2 -0.06 0.06 0.01 -0.04 2.34 2.30 1ngrA9 GLU 369 HG3 -0.04 0.02 0.02 -0.04 2.34 2.30 1ngrA9 HIS 370 H 0.10 0.27 -0.31 -0.55 8.41 7.93 1ngrA9 HIS 370 HA -0.11 0.07 0.38 -0.75 4.63 4.21 1ngrA9 HIS 370 HB2 0.07 0.16 -0.06 -0.04 3.26 3.40 1ngrA9 HIS 370 HB3 -0.20 0.02 -0.08 -0.04 3.20 2.89 1ngrA9 HIS 370 HD2 0.07 -0.08 0.00 -0.04 6.97 6.92 1ngrA9 HIS 370 HE1 -0.02 0.03 -0.02 -0.04 7.75 7.69 1ngrA9 ILE 371 H 0.18 0.27 -0.36 -0.55 8.25 7.79 1ngrA9 ILE 371 HA 0.43 0.04 0.28 -0.75 4.18 4.18 1ngrA9 ILE 371 HB 0.02 0.07 0.09 -0.04 1.89 2.03 1ngrA9 ILE 371 HG12 0.13 0.12 -0.33 -0.04 1.49 1.37 1ngrA9 ILE 371 HG13 -0.02 -0.02 -0.10 -0.04 1.21 1.04 1ngrA9 ILE 371 HG23 -0.31 -0.01 -0.06 -0.04 0.93 0.51 1ngrA9 ILE 371 HD13 0.19 0.01 -0.36 -0.04 0.88 0.69 1ngrA9 ASP 372 H 0.08 0.58 -0.08 -0.55 8.40 8.43 1ngrA9 ASP 372 HA 0.19 0.05 0.40 -0.75 4.63 4.52 1ngrA9 ASP 372 HB2 0.03 0.09 0.13 -0.04 2.71 2.91 1ngrA9 ASP 372 HB3 0.05 0.02 0.03 -0.04 2.70 2.76 1ngrA9 SER 373 H 0.04 0.43 -0.29 -0.55 8.46 8.09 1ngrA9 SER 373 HA 0.01 0.02 0.42 -0.75 4.49 4.18 1ngrA9 SER 373 HB2 -0.13 0.06 0.12 -0.04 3.95 3.96 1ngrA9 SER 373 HB3 -0.15 0.05 0.08 -0.04 3.93 3.87 1ngrA9 PHE 374 H 0.31 0.36 -0.71 -0.55 8.34 7.74 1ngrA9 PHE 374 HA 0.02 0.09 0.76 -0.75 4.62 4.73 1ngrA9 PHE 374 HB2 0.39 0.22 0.17 -0.04 3.15 3.89 1ngrA9 PHE 374 HB3 -0.10 -0.14 -0.05 -0.04 3.06 2.72 1ngrA9 PHE 374 HD2 0.00 -0.01 -0.13 -0.04 7.28 7.11 1ngrA9 PHE 374 HE2 -0.49 0.05 -0.16 -0.04 7.38 6.74 1ngrA9 PHE 374 HZ -0.17 -0.01 -0.06 -0.04 7.32 7.04 1ngrA9 THR 375 H 0.38 0.36 -0.04 -0.55 8.28 8.43 1ngrA9 THR 375 HA -0.02 0.07 0.65 -0.75 4.39 4.34 1ngrA9 THR 375 HB 0.57 -0.11 0.09 -0.04 4.32 4.82 1ngrA9 THR 375 HG23 0.29 0.02 0.05 -0.04 1.22 1.54 1ngrA9 HIS 376 H 0.20 0.01 -0.70 -0.55 8.41 7.37 1ngrA9 HIS 376 HA 0.02 0.07 0.60 -0.75 4.63 4.57 1ngrA9 HIS 376 HB2 0.01 -0.01 0.02 -0.04 3.26 3.24 1ngrA9 HIS 376 HB3 -0.01 0.15 0.01 -0.04 3.20 3.31 1ngrA9 HIS 376 HD2 -0.00 -0.01 -0.01 -0.04 6.97 6.90 1ngrA9 HIS 376 HE1 -0.02 -0.04 -0.06 -0.04 7.75 7.59 1ngrA9 GLU 377 H 0.08 0.14 -0.33 -0.55 8.60 7.94 1ngrA9 GLU 377 HA -0.09 0.06 0.45 -0.75 4.29 3.95 1ngrA9 GLU 377 HB2 0.03 0.16 -0.03 -0.04 2.09 2.21 1ngrA9 GLU 377 HB3 -0.00 -0.12 0.09 -0.04 1.99 1.92 1ngrA9 GLU 377 HG2 0.06 0.18 0.10 -0.04 2.34 2.64 1ngrA9 GLU 377 HG3 0.01 -0.03 0.06 -0.04 2.34 2.34 1ngrA9 ALA 378 H -0.05 0.09 0.10 -0.55 8.40 7.99 1ngrA9 ALA 378 HA -0.06 0.07 0.20 -0.75 4.34 3.79 1ngrA9 ALA 378 HB3 -0.04 -0.01 0.09 -0.04 1.41 1.41 1ngrA9 CYS 379 H -0.07 0.20 -0.17 -0.55 8.50 7.92 1ngrA9 CYS 379 HA -0.11 0.27 0.20 -0.75 4.58 4.18 1ngrA9 CYS 379 HB2 -0.10 -0.15 -0.02 -0.04 2.97 2.66 1ngrA9 CYS 379 HB3 -0.17 -0.10 -0.03 -0.04 2.97 2.63 1ngrA9 PRO 380 HA -0.33 0.23 0.41 -0.51 4.44 4.25 1ngrA9 PRO 380 HB2 -2.64 -0.01 -0.07 -0.04 2.28 -0.47 1ngrA9 PRO 380 HB3 -1.08 0.07 -0.35 -0.04 2.02 0.61 1ngrA9 PRO 380 HG2 -1.04 -0.09 0.11 -0.04 2.03 0.97 1ngrA9 PRO 380 HG3 -0.54 0.08 0.05 -0.04 2.03 1.58 1ngrA9 PRO 380 HD2 -0.26 0.08 0.19 -0.04 3.68 3.65 1ngrA9 PRO 380 HD3 -0.19 0.32 0.13 -0.04 3.65 3.86 1ngrA9 VAL 381 H -0.71 0.21 -0.02 -0.55 8.24 7.17 1ngrA9 VAL 381 HA -0.37 0.03 0.18 -0.75 4.13 3.20 1ngrA9 VAL 381 HB -0.21 -0.01 0.07 -0.04 2.12 1.93 1ngrA9 VAL 381 HG13 -0.10 0.04 -0.19 -0.04 0.97 0.69 1ngrA9 VAL 381 HG23 -0.36 0.07 0.07 -0.04 0.95 0.69 1ngrA9 ARG 382 H -0.15 0.08 -0.32 -0.55 8.46 7.52 1ngrA9 ARG 382 HA -0.04 0.08 0.44 -0.75 4.34 4.07 1ngrA9 ARG 382 HB2 -0.06 -0.02 0.03 -0.04 1.90 1.80 1ngrA9 ARG 382 HB3 -0.03 0.05 -0.02 -0.04 1.80 1.75 1ngrA9 ARG 382 HG2 -0.00 0.03 -0.04 -0.04 1.67 1.61 1ngrA9 ARG 382 HG3 -0.02 -0.02 -0.08 -0.04 1.67 1.51 1ngrA9 ARG 382 HD2 -0.02 0.02 -0.05 -0.04 3.22 3.13 1ngrA9 ARG 382 HD3 -0.01 0.02 -0.06 -0.04 3.22 3.13 1ngrA9 ALA 383 H -0.06 0.45 0.03 -0.55 8.40 8.28 1ngrA9 ALA 383 HA 0.05 0.04 0.42 -0.75 4.34 4.09 1ngrA9 ALA 383 HB3 0.08 0.03 0.17 -0.04 1.41 1.65 1ngrA9 LEU 384 H -0.15 0.65 -0.35 -0.55 8.37 7.97 1ngrA9 LEU 384 HA -0.48 0.04 0.34 -0.75 4.35 3.50 1ngrA9 LEU 384 HB2 -0.64 0.00 -0.27 -0.04 1.64 0.68 1ngrA9 LEU 384 HB3 -0.33 0.10 -0.08 -0.04 1.64 1.30 1ngrA9 LEU 384 HG -0.26 -0.01 -0.23 -0.04 1.64 1.11 1ngrA9 LEU 384 HD13 -0.75 -0.00 -0.05 -0.04 0.93 0.08 1ngrA9 LEU 384 HD23 -0.14 -0.01 -0.13 -0.04 0.89 0.57 1ngrA9 LEU 385 H -0.10 0.57 -0.06 -0.55 8.37 8.24 1ngrA9 LEU 385 HA -0.02 0.01 0.43 -0.75 4.35 4.01 1ngrA9 LEU 385 HB2 0.01 0.13 0.11 -0.04 1.64 1.85 1ngrA9 LEU 385 HB3 0.07 -0.04 0.03 -0.04 1.64 1.66 1ngrA9 LEU 385 HG -0.23 0.05 0.06 -0.04 1.64 1.48 1ngrA9 LEU 385 HD13 -0.03 -0.01 -0.04 -0.04 0.93 0.81 1ngrA9 LEU 385 HD23 -0.99 -0.02 -0.08 -0.04 0.89 -0.25 1ngrA9 ALA 386 H 0.06 0.26 -0.36 -0.55 8.40 7.80 1ngrA9 ALA 386 HA 0.10 0.08 0.71 -0.75 4.34 4.48 1ngrA9 ALA 386 HB3 0.07 0.02 0.07 -0.04 1.41 1.53 1ngrA9 SER 387 H 0.16 0.40 -0.16 -0.55 8.46 8.31 1ngrA9 SER 387 HA 0.15 0.08 0.27 -0.75 4.49 4.24 1ngrA9 SER 387 HB2 0.27 0.07 0.12 -0.04 3.95 4.37 1ngrA9 SER 387 HB3 0.47 -0.00 0.19 -0.04 3.93 4.55 1ngrA9 TRP 388 H 0.35 0.76 0.21 -0.55 7.97 8.74 1ngrA9 TRP 388 HA 0.29 0.05 0.42 -0.75 4.62 4.63 1ngrA9 TRP 388 HB2 0.10 0.01 0.14 -0.04 3.23 3.44 1ngrA9 TRP 388 HB3 -0.02 0.01 0.09 -0.04 3.23 3.27 1ngrA9 TRP 388 HD1 -0.17 0.08 0.07 -0.04 7.22 7.16 1ngrA9 TRP 388 HE1 -0.13 0.05 -0.03 -0.04 10.20 10.04 1ngrA9 TRP 388 HE3 -0.01 0.00 -0.10 -0.04 7.59 7.44 1ngrA9 TRP 388 HZ2 -0.01 0.04 -0.18 -0.04 7.44 7.25 1ngrA9 TRP 388 HZ3 0.21 0.01 -0.23 -0.04 7.13 7.09 1ngrA9 TRP 388 HH2 0.06 -0.02 -0.04 -0.04 7.19 7.15 1ngrA9 GLY 389 H 0.13 0.18 -0.61 -0.55 8.43 7.59 1ngrA9 GLY 389 HA2 -0.37 0.02 0.40 -0.51 4.01 3.54 1ngrA9 GLY 389 HA3 -0.03 0.02 0.25 -0.51 4.01 3.74 1ngrA9 ALA 390 H -0.05 0.54 -0.54 -0.55 8.40 7.80 1ngrA9 ALA 390 HA -0.07 0.05 0.64 -0.75 4.34 4.20 1ngrA9 ALA 390 HB3 0.02 -0.00 0.08 -0.04 1.41 1.47 1ngrA9 GLN 391 H -0.38 0.59 -0.08 -0.55 8.47 8.05 1ngrA9 GLN 391 HA -0.16 0.05 0.70 -0.75 4.36 4.19 1ngrA9 GLN 391 HB2 -0.74 0.06 0.14 -0.04 2.15 1.57 1ngrA9 GLN 391 HB3 -0.26 -0.00 -0.08 -0.04 2.02 1.63 1ngrA9 GLN 391 HG2 -0.22 -0.02 0.02 -0.04 2.40 2.14 1ngrA9 GLN 391 HG3 -0.27 -0.01 0.07 -0.04 2.39 2.14 1ngrA9 GLN 391 HE21 -1.83 -0.12 -0.04 -0.04 6.97 4.94 1ngrA9 GLN 391 HE22 -0.66 0.59 0.05 -0.04 7.69 7.63 1ngrA9 ASP 392 H -0.11 0.19 0.10 -0.55 8.40 8.03 1ngrA9 ASP 392 HA -0.12 0.03 0.54 -0.75 4.63 4.32 1ngrA9 ASP 392 HB2 -0.06 0.05 0.12 -0.04 2.71 2.78 1ngrA9 ASP 392 HB3 -0.06 -0.00 0.20 -0.04 2.70 2.80 1ngrA9 SER 393 H -0.15 0.17 0.25 -0.55 8.46 8.19 1ngrA9 SER 393 HA -0.06 0.00 0.25 -0.75 4.49 3.93 1ngrA9 SER 393 HB2 -0.00 -0.06 0.17 -0.04 3.95 4.01 1ngrA9 SER 393 HB3 -0.03 0.05 0.20 -0.04 3.93 4.11 1ngrA9 ALA 394 H -0.37 0.61 0.13 -0.55 8.40 8.23 1ngrA9 ALA 394 HA -0.79 0.04 0.26 -0.75 4.34 3.10 1ngrA9 ALA 394 HB3 -1.44 0.02 0.13 -0.04 1.41 0.08 1ngrA9 THR 395 H 0.01 0.66 0.09 -0.55 8.28 8.49 1ngrA9 THR 395 HA 0.05 0.07 0.58 -0.75 4.39 4.34 1ngrA9 THR 395 HB 0.05 0.17 -0.12 -0.04 4.32 4.38 1ngrA9 THR 395 HG23 0.00 0.01 -0.11 -0.04 1.22 1.09 1ngrA9 LEU 396 H 0.10 0.83 0.18 -0.55 8.37 8.93 1ngrA9 LEU 396 HA 0.42 0.02 0.34 -0.75 4.35 4.38 1ngrA9 LEU 396 HB2 -0.09 0.15 -0.04 -0.04 1.64 1.61 1ngrA9 LEU 396 HB3 -0.01 0.02 0.04 -0.04 1.64 1.65 1ngrA9 LEU 396 HG 0.03 -0.11 0.08 -0.04 1.64 1.61 1ngrA9 LEU 396 HD13 -0.72 0.02 0.03 -0.04 0.93 0.22 1ngrA9 LEU 396 HD23 -0.00 0.00 -0.13 -0.04 0.89 0.71 1ngrA9 ASP 397 H 0.11 0.19 -0.39 -0.55 8.40 7.76 1ngrA9 ASP 397 HA 0.07 0.06 0.23 -0.75 4.63 4.24 1ngrA9 ASP 397 HB2 0.07 0.06 -0.07 -0.04 2.71 2.73 1ngrA9 ASP 397 HB3 0.05 0.01 0.05 -0.04 2.70 2.77 1ngrA9 ALA 398 H 0.27 0.43 -0.45 -0.55 8.40 8.11 1ngrA9 ALA 398 HA 0.16 0.09 0.52 -0.75 4.34 4.35 1ngrA9 ALA 398 HB3 0.44 0.06 0.06 -0.04 1.41 1.93 1ngrA9 LEU 399 H 0.34 0.32 -0.12 -0.55 8.37 8.37 1ngrA9 LEU 399 HA -0.46 0.07 0.39 -0.75 4.35 3.59 1ngrA9 LEU 399 HB2 -0.94 0.02 0.05 -0.04 1.64 0.72 1ngrA9 LEU 399 HB3 0.10 0.11 0.09 -0.04 1.64 1.90 1ngrA9 LEU 399 HG -0.47 -0.04 0.00 -0.04 1.64 1.10 1ngrA9 LEU 399 HD13 -0.87 0.00 -0.06 -0.04 0.93 -0.03 1ngrA9 LEU 399 HD23 -0.02 0.00 -0.23 -0.04 0.89 0.61 1ngrA9 LEU 400 H 0.08 0.57 -0.18 -0.55 8.37 8.30 1ngrA9 LEU 400 HA 0.02 -0.01 0.31 -0.75 4.35 3.91 1ngrA9 LEU 400 HB2 0.05 0.03 -0.01 -0.04 1.64 1.67 1ngrA9 LEU 400 HB3 0.07 0.02 0.07 -0.04 1.64 1.75 1ngrA9 LEU 400 HG 0.02 -0.09 -0.12 -0.04 1.64 1.41 1ngrA9 LEU 400 HD13 0.02 -0.00 -0.10 -0.04 0.93 0.81 1ngrA9 LEU 400 HD23 0.03 0.00 -0.18 -0.04 0.89 0.70 1ngrA9 ALA 401 H 0.04 0.34 -0.47 -0.55 8.40 7.77 1ngrA9 ALA 401 HA 0.02 0.00 0.46 -0.75 4.34 4.06 1ngrA9 ALA 401 HB3 0.04 0.05 0.12 -0.04 1.41 1.58 1ngrA9 ALA 402 H -0.02 0.59 -0.07 -0.55 8.40 8.35 1ngrA9 ALA 402 HA -0.02 0.03 0.44 -0.75 4.34 4.04 1ngrA9 ALA 402 HB3 -0.09 0.03 0.02 -0.04 1.41 1.33 1ngrA9 LEU 403 H -0.06 0.70 -0.16 -0.55 8.37 8.30 1ngrA9 LEU 403 HA -0.04 -0.02 0.41 -0.75 4.35 3.94 1ngrA9 LEU 403 HB2 -0.02 0.13 0.08 -0.04 1.64 1.79 1ngrA9 LEU 403 HB3 -0.02 0.04 -0.21 -0.04 1.64 1.42 1ngrA9 LEU 403 HG -0.07 0.09 -0.03 -0.04 1.64 1.59 1ngrA9 LEU 403 HD13 0.00 -0.03 -0.19 -0.04 0.93 0.67 1ngrA9 LEU 403 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.80 1ngrA9 ARG 404 H -0.01 0.63 -0.25 -0.55 8.46 8.27 1ngrA9 ARG 404 HA -0.01 -0.12 0.15 -0.75 4.34 3.61 1ngrA9 ARG 404 HB2 0.00 0.02 0.05 -0.04 1.90 1.94 1ngrA9 ARG 404 HB3 0.00 0.11 0.11 -0.04 1.80 1.98 1ngrA9 ARG 404 HG2 -0.00 0.03 -0.06 -0.04 1.67 1.60 1ngrA9 ARG 404 HG3 -0.00 -0.10 0.03 -0.04 1.67 1.55 1ngrA9 ARG 404 HD2 0.00 0.03 -0.03 -0.04 3.22 3.18 1ngrA9 ARG 404 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.14 1ngrA9 ARG 405 H -0.01 0.58 -0.29 -0.55 8.46 8.19 1ngrA9 ARG 405 HA -0.01 0.01 0.53 -0.75 4.34 4.11 1ngrA9 ARG 405 HB2 -0.00 -0.02 0.11 -0.04 1.90 1.94 1ngrA9 ARG 405 HB3 -0.01 0.17 0.22 -0.04 1.80 2.14 1ngrA9 ARG 405 HG2 -0.01 0.01 -0.10 -0.04 1.67 1.53 1ngrA9 ARG 405 HG3 -0.01 -0.05 0.02 -0.04 1.67 1.59 1ngrA9 ARG 405 HD2 -0.00 -0.05 0.01 -0.04 3.22 3.14 1ngrA9 ARG 405 HD3 -0.00 -0.01 0.02 -0.04 3.22 3.19 1ngrA9 ILE 406 H -0.02 0.47 -0.16 -0.55 8.25 7.98 1ngrA9 ILE 406 HA -0.03 0.11 0.45 -0.75 4.18 3.95 1ngrA9 ILE 406 HB -0.05 -0.07 0.17 -0.04 1.89 1.91 1ngrA9 ILE 406 HG12 -0.03 0.24 0.19 -0.04 1.49 1.85 1ngrA9 ILE 406 HG13 -0.04 -0.13 0.03 -0.04 1.21 1.03 1ngrA9 ILE 406 HG23 -0.02 0.02 -0.05 -0.04 0.93 0.84 1ngrA9 ILE 406 HD13 -0.03 -0.02 -0.11 -0.04 0.88 0.68 1ngrA9 GLN 407 H -0.02 0.39 -1.11 -0.55 8.47 7.18 1ngrA9 GLN 407 HA -0.02 0.13 0.29 -0.75 4.36 4.01 1ngrA9 GLN 407 HB2 -0.03 0.08 -0.11 -0.04 2.15 2.06 1ngrA9 GLN 407 HB3 -0.02 -0.11 0.21 -0.04 2.02 2.07 1ngrA9 GLN 407 HG2 -0.01 -0.08 0.06 -0.04 2.40 2.32 1ngrA9 GLN 407 HG3 -0.01 0.22 0.07 -0.04 2.39 2.63 1ngrA9 GLN 407 HE21 -0.02 0.60 0.18 -0.04 6.97 7.69 1ngrA9 GLN 407 HE22 -0.02 -0.10 0.02 -0.04 7.69 7.56 1ngrA9 ARG 408 H -0.02 0.47 -0.66 -0.55 8.46 7.69 1ngrA9 ARG 408 HA -0.02 0.06 0.71 -0.75 4.34 4.34 1ngrA9 ARG 408 HB2 -0.02 0.08 0.10 -0.04 1.90 2.02 1ngrA9 ARG 408 HB3 -0.01 -0.14 0.16 -0.04 1.80 1.76 1ngrA9 ARG 408 HG2 -0.04 0.28 -0.03 -0.04 1.67 1.83 1ngrA9 ARG 408 HG3 -0.03 -0.02 0.03 -0.04 1.67 1.61 1ngrA9 ARG 408 HD2 -0.05 0.01 0.03 -0.04 3.22 3.16 1ngrA9 ARG 408 HD3 -0.02 -0.06 0.05 -0.04 3.22 3.15 1ngrA9 ALA 409 H -0.01 0.68 -0.64 -0.55 8.40 7.88 1ngrA9 ALA 409 HA -0.00 0.07 0.36 -0.75 4.34 4.01 1ngrA9 ALA 409 HB3 -0.00 0.05 0.02 -0.04 1.41 1.44 1ngrA9 ASP 410 H -0.01 0.13 -0.27 -0.55 8.40 7.71 1ngrA9 ASP 410 HA 0.00 0.09 0.47 -0.75 4.63 4.44 1ngrA9 ASP 410 HB2 0.00 0.06 -0.00 -0.04 2.71 2.73 1ngrA9 ASP 410 HB3 -0.00 0.05 0.09 -0.04 2.70 2.80 1ngrA9 ILE 411 H 0.00 0.14 -0.25 -0.55 8.25 7.59 1ngrA9 ILE 411 HA 0.02 0.08 0.38 -0.75 4.18 3.90 1ngrA9 ILE 411 HB 0.01 0.13 -0.01 -0.04 1.89 1.98 1ngrA9 ILE 411 HG12 0.02 0.08 -0.05 -0.04 1.49 1.50 1ngrA9 ILE 411 HG13 0.00 -0.10 0.04 -0.04 1.21 1.11 1ngrA9 ILE 411 HG23 0.03 -0.01 -0.17 -0.04 0.93 0.74 1ngrA9 ILE 411 HD13 0.02 -0.01 -0.04 -0.04 0.88 0.81 1ngrA9 VAL 412 H 0.01 0.25 -0.36 -0.55 8.24 7.59 1ngrA9 VAL 412 HA 0.02 0.04 0.27 -0.75 4.13 3.71 1ngrA9 VAL 412 HB 0.01 0.08 0.11 -0.04 2.12 2.27 1ngrA9 VAL 412 HG13 0.01 -0.00 -0.16 -0.04 0.97 0.78 1ngrA9 VAL 412 HG23 0.00 0.06 -0.02 -0.04 0.95 0.95 1ngrA9 GLU 413 H 0.01 0.66 -0.10 -0.55 8.60 8.62 1ngrA9 GLU 413 HA 0.01 0.03 0.44 -0.75 4.29 4.01 1ngrA9 GLU 413 HB2 0.00 0.14 0.16 -0.04 2.09 2.35 1ngrA9 GLU 413 HB3 0.00 -0.04 0.02 -0.04 1.99 1.94 1ngrA9 GLU 413 HG2 0.00 -0.01 0.00 -0.04 2.34 2.29 1ngrA9 GLU 413 HG3 0.00 -0.03 0.03 -0.04 2.34 2.31 1ngrA9 SER 414 H 0.01 0.39 -0.33 -0.55 8.46 7.99 1ngrA9 SER 414 HA 0.01 -0.04 0.44 -0.75 4.49 4.14 1ngrA9 SER 414 HB2 0.01 0.03 0.08 -0.04 3.95 4.03 1ngrA9 SER 414 HB3 0.02 0.10 0.09 -0.04 3.93 4.10 1ngrA9 LEU 415 H 0.02 0.56 -0.16 -0.55 8.37 8.24 1ngrA9 LEU 415 HA 0.02 -0.01 0.32 -0.75 4.35 3.93 1ngrA9 LEU 415 HB2 0.03 0.07 0.19 -0.04 1.64 1.89 1ngrA9 LEU 415 HB3 0.02 -0.04 -0.12 -0.04 1.64 1.46 1ngrA9 LEU 415 HG 0.08 -0.02 -0.03 -0.04 1.64 1.63 1ngrA9 LEU 415 HD13 0.12 -0.03 -0.15 -0.04 0.93 0.82 1ngrA9 LEU 415 HD23 0.08 -0.01 -0.02 -0.04 0.89 0.90 1ngrA9 CYS 416 H 0.01 0.42 -0.42 -0.55 8.50 7.96 1ngrA9 CYS 416 HA -0.01 -0.02 0.41 -0.75 4.58 4.21 1ngrA9 CYS 416 HB2 0.01 0.06 0.10 -0.04 2.97 3.09 1ngrA9 CYS 416 HB3 0.00 0.07 0.08 -0.04 2.97 3.09 1ngrA9 SER 417 H 0.00 0.27 -0.31 -0.55 8.46 7.87 1ngrA9 SER 417 HA -0.01 0.12 0.51 -0.75 4.49 4.36 1ngrA9 SER 417 HB2 -0.00 0.12 -0.12 -0.04 3.95 3.91 1ngrA9 SER 417 HB3 -0.00 -0.11 0.06 -0.04 3.93 3.83 1ngrA9 GLU 418 H 0.00 0.12 0.09 -0.55 8.60 8.27 1ngrA9 GLU 418 HA 0.00 0.01 0.18 -0.75 4.29 3.73 1ngrA9 GLU 418 HB2 0.01 0.02 0.12 -0.04 2.09 2.20 1ngrA9 GLU 418 HB3 0.00 0.13 0.29 -0.04 1.99 2.37 1ngrA9 GLU 418 HG2 0.00 -0.02 0.04 -0.04 2.34 2.33 1ngrA9 GLU 418 HG3 0.00 -0.03 0.05 -0.04 2.34 2.32