============================================================================= 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 5 0.840 5.436 8.505 -4.376 -99.200 -91.000 PHE 6 1.000 0.821 4.548 0.652 -99.200 -91.000 TYR 8 0.840 -5.152 9.620 -5.385 -99.200 -91.000 TYR 13 0.840 -10.582 6.445 4.357 -99.200 -91.000 HIS 17 0.900 0.108 11.496 -2.623 -99.200 -91.000 PHE 21 1.000 6.806 4.203 4.058 -99.200 -91.000 HIS 32 0.900 -12.022 5.460 0.268 -99.200 -91.000 TYR 35 0.840 -13.596 0.293 -3.215 -99.200 -91.000 TRP 51 1.040 4.832 0.488 -2.125 -99.200 -91.000 TRP6 51 1.020 5.405 0.619 0.156 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jgwA5 LEU 386 H -0.02 0.11 0.12 -0.55 8.37 8.04 2jgwA5 LEU 386 HA -0.04 -0.02 0.25 -0.75 4.35 3.78 2jgwA5 LEU 386 HB2 -0.03 -0.03 0.08 -0.04 1.64 1.63 2jgwA5 LEU 386 HB3 -0.03 0.06 0.27 -0.04 1.64 1.89 2jgwA5 LEU 386 HG -0.02 -0.03 0.05 -0.04 1.64 1.61 2jgwA5 LEU 386 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.83 2jgwA5 LEU 386 HD23 -0.02 -0.01 0.05 -0.04 0.89 0.87 2jgwA5 ARG 387 H -0.03 0.08 0.11 -0.55 8.46 8.06 2jgwA5 ARG 387 HA -0.06 0.18 0.68 -0.75 4.34 4.38 2jgwA5 ARG 387 HB2 -0.03 -0.05 0.33 -0.04 1.90 2.11 2jgwA5 ARG 387 HB3 -0.03 0.05 0.19 -0.04 1.80 1.97 2jgwA5 ARG 387 HG2 -0.02 0.01 0.11 -0.04 1.67 1.73 2jgwA5 ARG 387 HG3 -0.02 -0.03 0.16 -0.04 1.67 1.74 2jgwA5 ARG 387 HD2 -0.02 -0.00 0.04 -0.04 3.22 3.20 2jgwA5 ARG 387 HD3 -0.03 0.01 -0.06 -0.04 3.22 3.09 2jgwA5 LYS 388 H -0.10 0.86 -0.55 -0.55 8.42 8.08 2jgwA5 LYS 388 HA -0.07 0.10 0.63 -0.75 4.32 4.22 2jgwA5 LYS 388 HB2 -0.03 0.07 -0.18 -0.04 1.87 1.69 2jgwA5 LYS 388 HB3 -0.04 -0.03 -0.14 -0.04 1.79 1.54 2jgwA5 LYS 388 HG2 -0.01 0.05 0.08 -0.04 1.46 1.54 2jgwA5 LYS 388 HG3 -0.01 -0.01 -0.05 -0.04 1.46 1.36 2jgwA5 LYS 388 HD2 -0.00 -0.01 -0.55 -0.04 1.69 1.09 2jgwA5 LYS 388 HD3 0.04 0.00 -0.18 -0.04 1.68 1.50 2jgwA5 LYS 388 HE2 0.00 0.01 -0.09 -0.04 2.99 2.86 2jgwA5 LYS 388 HE3 -0.01 -0.01 -0.14 -0.04 2.99 2.79 2jgwA5 CYS 389 H -0.07 0.54 0.23 -0.55 8.50 8.65 2jgwA5 CYS 389 HA -0.25 0.09 0.88 -0.75 4.58 4.55 2jgwA5 CYS 389 HB2 -0.73 0.02 -0.19 -0.04 2.97 2.03 2jgwA5 CYS 389 HB3 -1.80 0.04 -0.17 -0.04 2.97 0.99 2jgwA5 TYR 390 H 0.21 0.16 0.14 -0.55 8.29 8.25 2jgwA5 TYR 390 HA 0.28 0.21 0.96 -0.75 4.56 5.26 2jgwA5 TYR 390 HB2 0.10 0.00 0.02 -0.04 3.06 3.14 2jgwA5 TYR 390 HB3 0.14 -0.03 0.08 -0.04 2.98 3.13 2jgwA5 TYR 390 HD2 0.13 -0.02 -0.21 -0.04 7.15 7.00 2jgwA5 TYR 390 HE2 0.08 -0.03 -0.07 -0.04 6.85 6.78 2jgwA5 PHE 391 H 0.06 0.65 0.17 -0.55 8.34 8.67 2jgwA5 PHE 391 HA 0.13 0.09 0.67 -0.75 4.62 4.75 2jgwA5 PHE 391 HB2 0.32 0.02 0.05 -0.04 3.15 3.50 2jgwA5 PHE 391 HB3 -0.07 0.00 0.24 -0.04 3.06 3.19 2jgwA5 PHE 391 HD2 -0.39 -0.02 -0.27 -0.04 7.28 6.55 2jgwA5 PHE 391 HE2 -0.31 -0.07 -0.16 -0.04 7.38 6.80 2jgwA5 PHE 391 HZ -0.21 -0.06 -0.14 -0.04 7.32 6.87 2jgwA5 PRO 392 HA 0.28 0.08 0.28 -0.51 4.44 4.56 2jgwA5 PRO 392 HB2 0.02 -0.02 0.09 -0.04 2.28 2.33 2jgwA5 PRO 392 HB3 0.16 0.05 0.07 -0.04 2.02 2.26 2jgwA5 PRO 392 HG2 -0.40 0.02 -0.10 -0.04 2.03 1.50 2jgwA5 PRO 392 HG3 -0.09 0.06 0.05 -0.04 2.03 2.01 2jgwA5 PRO 392 HD2 -1.02 0.01 0.15 -0.04 3.68 2.79 2jgwA5 PRO 392 HD3 0.07 0.41 0.33 -0.04 3.65 4.43 2jgwA5 TYR 393 H 0.17 0.18 0.10 -0.55 8.29 8.20 2jgwA5 TYR 393 HA -0.06 0.14 0.93 -0.75 4.56 4.82 2jgwA5 TYR 393 HB2 -0.24 0.03 -0.00 -0.04 3.06 2.81 2jgwA5 TYR 393 HB3 -0.03 -0.02 0.14 -0.04 2.98 3.03 2jgwA5 TYR 393 HD2 -0.18 -0.03 -0.03 -0.04 7.15 6.87 2jgwA5 TYR 393 HE2 -0.08 -0.02 -0.04 -0.04 6.85 6.67 2jgwA5 LEU 394 H -0.37 0.18 0.05 -0.55 8.37 7.69 2jgwA5 LEU 394 HA -0.35 0.19 0.83 -0.75 4.35 4.26 2jgwA5 LEU 394 HB2 -0.33 0.02 -0.06 -0.04 1.64 1.22 2jgwA5 LEU 394 HB3 -0.35 -0.16 -0.11 -0.04 1.64 0.97 2jgwA5 LEU 394 HG -0.27 0.27 -0.28 -0.04 1.64 1.32 2jgwA5 LEU 394 HD13 -0.39 -0.04 -0.33 -0.04 0.93 0.13 2jgwA5 LEU 394 HD23 -0.22 -0.08 -0.36 -0.04 0.89 0.19 2jgwA5 GLU 395 H -0.36 0.20 0.14 -0.55 8.60 8.03 2jgwA5 GLU 395 HA -0.46 0.17 0.52 -0.75 4.29 3.77 2jgwA5 GLU 395 HB2 -0.18 -0.00 0.04 -0.04 2.09 1.90 2jgwA5 GLU 395 HB3 -0.10 0.04 0.09 -0.04 1.99 1.98 2jgwA5 GLU 395 HG2 0.06 0.03 -0.02 -0.04 2.34 2.37 2jgwA5 GLU 395 HG3 -0.14 -0.00 0.06 -0.04 2.34 2.21 2jgwA5 ASN 396 H -0.44 -0.04 -0.22 -0.55 8.53 7.29 2jgwA5 ASN 396 HA -0.48 0.27 0.80 -0.75 4.76 4.59 2jgwA5 ASN 396 HB2 -1.55 0.05 0.17 -0.04 2.88 1.50 2jgwA5 ASN 396 HB3 -0.78 0.03 -0.05 -0.04 2.79 1.95 2jgwA5 ASN 396 HD21 -0.31 0.01 -0.04 -0.04 7.03 6.64 2jgwA5 ASN 396 HD22 -0.18 -0.07 -0.18 -0.04 7.74 7.27 2jgwA5 GLY 397 H -0.65 0.33 -0.38 -0.55 8.43 7.18 2jgwA5 GLY 397 HA2 -0.39 -0.05 0.10 -0.51 4.01 3.16 2jgwA5 GLY 397 HA3 -0.81 0.11 0.78 -0.51 4.01 3.59 2jgwA5 TYR 398 H -0.08 1.03 0.26 -0.55 8.29 8.95 2jgwA5 TYR 398 HA 0.03 0.12 0.75 -0.75 4.56 4.71 2jgwA5 TYR 398 HB2 0.01 -0.05 0.28 -0.04 3.06 3.26 2jgwA5 TYR 398 HB3 0.04 -0.01 0.04 -0.04 2.98 3.01 2jgwA5 TYR 398 HD2 0.08 0.07 -0.06 -0.04 7.15 7.19 2jgwA5 TYR 398 HE2 0.09 0.05 -0.11 -0.04 6.85 6.84 2jgwA5 ASN 399 H 0.08 0.31 0.11 -0.55 8.53 8.49 2jgwA5 ASN 399 HA 0.20 0.11 0.55 -0.75 4.76 4.86 2jgwA5 ASN 399 HB2 0.19 0.06 0.29 -0.04 2.88 3.37 2jgwA5 ASN 399 HB3 0.34 0.02 0.20 -0.04 2.79 3.31 2jgwA5 ASN 399 HD21 0.03 -0.03 0.16 -0.04 7.03 7.15 2jgwA5 ASN 399 HD22 -0.49 0.47 0.17 -0.04 7.74 7.86 2jgwA5 GLN 400 H 0.04 0.58 0.03 -0.55 8.47 8.57 2jgwA5 GLN 400 HA 0.03 0.13 0.48 -0.75 4.36 4.25 2jgwA5 GLN 400 HB2 -0.04 0.04 0.08 -0.04 2.15 2.19 2jgwA5 GLN 400 HB3 -0.03 0.02 0.16 -0.04 2.02 2.14 2jgwA5 GLN 400 HG2 0.02 0.01 -0.03 -0.04 2.40 2.36 2jgwA5 GLN 400 HG3 0.08 -0.02 -0.12 -0.04 2.39 2.29 2jgwA5 GLN 400 HE21 -0.12 0.00 0.01 -0.04 6.97 6.82 2jgwA5 GLN 400 HE22 -0.09 -0.01 -0.01 -0.04 7.69 7.55 2jgwA5 ASN 401 H -0.14 -0.08 -0.74 -0.55 8.53 7.02 2jgwA5 ASN 401 HA -0.15 0.23 0.71 -0.75 4.76 4.79 2jgwA5 ASN 401 HB2 -1.49 -0.03 -0.07 -0.04 2.88 1.25 2jgwA5 ASN 401 HB3 -0.54 -0.01 0.11 -0.04 2.79 2.30 2jgwA5 ASN 401 HD21 -0.35 -0.08 -0.19 -0.04 7.03 6.36 2jgwA5 ASN 401 HD22 -0.16 0.01 -0.10 -0.04 7.74 7.45 2jgwA5 HIS 402 H 0.13 0.24 -0.11 -0.55 8.41 8.12 2jgwA5 HIS 402 HA 0.33 0.20 0.42 -0.75 4.63 4.83 2jgwA5 HIS 402 HB2 0.24 -0.06 0.17 -0.04 3.26 3.58 2jgwA5 HIS 402 HB3 0.13 0.04 0.17 -0.04 3.20 3.50 2jgwA5 HIS 402 HD2 0.20 0.11 -0.21 -0.04 6.97 7.03 2jgwA5 HIS 402 HE1 0.08 -0.02 -0.06 -0.04 7.75 7.71 2jgwA5 GLY 403 H -0.28 0.52 0.31 -0.55 8.43 8.44 2jgwA5 GLY 403 HA2 -0.17 0.13 0.64 -0.51 4.01 4.10 2jgwA5 GLY 403 HA3 0.05 -0.03 0.35 -0.51 4.01 3.86 2jgwA5 ARG 404 H -0.05 0.42 -0.26 -0.55 8.46 8.02 2jgwA5 ARG 404 HA -0.08 0.05 0.59 -0.75 4.34 4.14 2jgwA5 ARG 404 HB2 0.03 0.17 0.15 -0.04 1.90 2.21 2jgwA5 ARG 404 HB3 -0.37 0.01 -0.00 -0.04 1.80 1.39 2jgwA5 ARG 404 HG2 -0.10 -0.03 -0.01 -0.04 1.67 1.48 2jgwA5 ARG 404 HG3 -0.06 0.05 -0.19 -0.04 1.67 1.42 2jgwA5 ARG 404 HD2 -0.06 -0.06 0.10 -0.04 3.22 3.15 2jgwA5 ARG 404 HD3 -0.02 -0.03 0.02 -0.04 3.22 3.16 2jgwA5 LYS 405 H -0.16 0.15 0.25 -0.55 8.42 8.10 2jgwA5 LYS 405 HA 0.17 0.21 1.11 -0.75 4.32 5.06 2jgwA5 LYS 405 HB2 -0.03 -0.04 0.12 -0.04 1.87 1.88 2jgwA5 LYS 405 HB3 0.05 0.02 0.05 -0.04 1.79 1.87 2jgwA5 LYS 405 HG2 0.29 -0.03 -0.05 -0.04 1.46 1.63 2jgwA5 LYS 405 HG3 0.12 0.09 -0.02 -0.04 1.46 1.62 2jgwA5 LYS 405 HD2 0.03 -0.01 0.01 -0.04 1.69 1.68 2jgwA5 LYS 405 HD3 0.06 -0.02 -0.03 -0.04 1.68 1.65 2jgwA5 LYS 405 HE2 0.08 -0.02 -0.03 -0.04 2.99 2.97 2jgwA5 LYS 405 HE3 0.08 0.06 0.00 -0.04 2.99 3.10 2jgwA5 PHE 406 H 0.21 0.92 0.42 -0.55 8.34 9.33 2jgwA5 PHE 406 HA 0.05 0.14 0.87 -0.75 4.62 4.92 2jgwA5 PHE 406 HB2 -0.01 -0.02 -0.08 -0.04 3.15 3.01 2jgwA5 PHE 406 HB3 0.06 -0.01 0.04 -0.04 3.06 3.11 2jgwA5 PHE 406 HD2 0.36 -0.01 -0.16 -0.04 7.28 7.43 2jgwA5 PHE 406 HE2 0.07 0.02 -0.09 -0.04 7.38 7.34 2jgwA5 PHE 406 HZ -0.05 -0.01 -0.06 -0.04 7.32 7.16 2jgwA5 VAL 407 H 0.14 0.13 0.15 -0.55 8.24 8.11 2jgwA5 VAL 407 HA -0.02 0.18 0.88 -0.75 4.13 4.41 2jgwA5 VAL 407 HB 0.01 -0.02 0.05 -0.04 2.12 2.12 2jgwA5 VAL 407 HG13 0.03 0.03 -0.08 -0.04 0.97 0.91 2jgwA5 VAL 407 HG23 -0.01 0.04 0.15 -0.04 0.95 1.09 2jgwA5 GLN 408 H -0.05 0.33 -0.08 -0.55 8.47 8.12 2jgwA5 GLN 408 HA -0.10 0.08 0.37 -0.75 4.36 3.95 2jgwA5 GLN 408 HB2 -0.06 -0.14 0.19 -0.04 2.15 2.10 2jgwA5 GLN 408 HB3 -0.03 -0.03 0.15 -0.04 2.02 2.06 2jgwA5 GLN 408 HG2 -0.03 -0.02 -0.25 -0.04 2.40 2.06 2jgwA5 GLN 408 HG3 -0.05 0.38 -0.16 -0.04 2.39 2.52 2jgwA5 GLN 408 HE21 -0.02 -0.04 -0.02 -0.04 6.97 6.85 2jgwA5 GLN 408 HE22 -0.01 -0.00 -0.07 -0.04 7.69 7.56 2jgwA5 GLY 409 H -0.04 0.73 0.34 -0.55 8.43 8.92 2jgwA5 GLY 409 HA2 0.01 0.16 0.85 -0.51 4.01 4.51 2jgwA5 GLY 409 HA3 0.01 -0.03 0.35 -0.51 4.01 3.83 2jgwA5 LYS 410 H 0.01 0.46 -0.05 -0.55 8.42 8.29 2jgwA5 LYS 410 HA 0.08 0.08 0.59 -0.75 4.32 4.32 2jgwA5 LYS 410 HB2 0.15 0.11 0.14 -0.04 1.87 2.22 2jgwA5 LYS 410 HB3 0.25 0.05 0.06 -0.04 1.79 2.11 2jgwA5 LYS 410 HG2 0.09 0.06 -0.10 -0.04 1.46 1.47 2jgwA5 LYS 410 HG3 0.21 -0.23 0.11 -0.04 1.46 1.51 2jgwA5 LYS 410 HD2 0.22 0.03 0.06 -0.04 1.69 1.96 2jgwA5 LYS 410 HD3 0.11 0.02 0.02 -0.04 1.68 1.79 2jgwA5 LYS 410 HE2 0.09 -0.03 0.01 -0.04 2.99 3.02 2jgwA5 LYS 410 HE3 0.08 0.00 0.01 -0.04 2.99 3.04 2jgwA5 SER 411 H 0.05 0.19 0.23 -0.55 8.46 8.38 2jgwA5 SER 411 HA 0.13 0.18 1.01 -0.75 4.49 5.05 2jgwA5 SER 411 HB2 0.05 0.04 -0.14 -0.04 3.95 3.85 2jgwA5 SER 411 HB3 0.02 0.01 0.00 -0.04 3.93 3.92 2jgwA5 ILE 412 H -0.05 0.36 0.19 -0.55 8.25 8.20 2jgwA5 ILE 412 HA -0.10 0.01 0.43 -0.75 4.18 3.77 2jgwA5 ILE 412 HB -0.45 0.18 0.02 -0.04 1.89 1.60 2jgwA5 ILE 412 HG12 -0.34 -0.03 -0.04 -0.04 1.49 1.04 2jgwA5 ILE 412 HG13 -0.22 0.24 -0.11 -0.04 1.21 1.08 2jgwA5 ILE 412 HG23 -0.48 -0.01 -0.18 -0.04 0.93 0.22 2jgwA5 ILE 412 HD13 -0.07 -0.04 0.10 -0.04 0.88 0.83 2jgwA5 ASP 413 H -0.08 0.14 0.15 -0.55 8.40 8.07 2jgwA5 ASP 413 HA -0.05 0.01 1.04 -0.75 4.63 4.87 2jgwA5 ASP 413 HB2 -0.02 0.24 0.09 -0.04 2.71 2.97 2jgwA5 ASP 413 HB3 -0.03 -0.08 0.04 -0.04 2.70 2.59 2jgwA5 VAL 414 H -0.03 0.71 0.30 -0.55 8.24 8.67 2jgwA5 VAL 414 HA 0.02 0.15 0.90 -0.75 4.13 4.45 2jgwA5 VAL 414 HB -0.04 0.00 -0.12 -0.04 2.12 1.92 2jgwA5 VAL 414 HG13 -0.02 -0.01 -0.32 -0.04 0.97 0.57 2jgwA5 VAL 414 HG23 0.00 0.00 -0.26 -0.04 0.95 0.65 2jgwA5 ALA 415 H 0.06 0.24 0.10 -0.55 8.40 8.26 2jgwA5 ALA 415 HA 0.08 0.19 0.86 -0.75 4.34 4.72 2jgwA5 ALA 415 HB3 0.15 0.02 0.14 -0.04 1.41 1.68 2jgwA5 CYS 416 H 0.06 0.26 0.12 -0.55 8.50 8.40 2jgwA5 CYS 416 HA -0.14 -0.03 0.60 -0.75 4.58 4.24 2jgwA5 CYS 416 HB2 0.06 0.15 -0.01 -0.04 2.97 3.13 2jgwA5 CYS 416 HB3 0.05 0.04 -0.13 -0.04 2.97 2.89 2jgwA5 HIS 417 H -0.21 0.51 0.29 -0.55 8.41 8.45 2jgwA5 HIS 417 HA 0.03 0.09 0.54 -0.75 4.63 4.54 2jgwA5 HIS 417 HB2 0.07 0.03 0.01 -0.04 3.26 3.33 2jgwA5 HIS 417 HB3 0.06 0.04 0.05 -0.04 3.20 3.31 2jgwA5 HIS 417 HD2 -0.27 0.02 -0.03 -0.04 6.97 6.64 2jgwA5 HIS 417 HE1 -0.79 -0.01 -0.31 -0.04 7.75 6.61 2jgwA5 PRO 418 HA 0.07 0.03 0.38 -0.51 4.44 4.41 2jgwA5 PRO 418 HB2 0.03 0.01 0.16 -0.04 2.28 2.44 2jgwA5 PRO 418 HB3 0.03 0.03 0.10 -0.04 2.02 2.14 2jgwA5 PRO 418 HG2 0.06 0.03 0.10 -0.04 2.03 2.18 2jgwA5 PRO 418 HG3 0.10 0.06 0.11 -0.04 2.03 2.25 2jgwA5 PRO 418 HD2 0.11 0.10 0.17 -0.04 3.68 4.02 2jgwA5 PRO 418 HD3 0.18 0.13 0.23 -0.04 3.65 4.15 2jgwA5 GLY 419 H -0.01 0.21 0.25 -0.55 8.43 8.32 2jgwA5 GLY 419 HA2 -0.32 0.17 0.85 -0.51 4.01 4.20 2jgwA5 GLY 419 HA3 -0.14 -0.03 0.36 -0.51 4.01 3.70 2jgwA5 TYR 420 H 0.04 0.50 0.06 -0.55 8.29 8.34 2jgwA5 TYR 420 HA -0.02 0.13 0.83 -0.75 4.56 4.75 2jgwA5 TYR 420 HB2 -0.05 0.02 0.04 -0.04 3.06 3.03 2jgwA5 TYR 420 HB3 -0.07 0.17 -0.10 -0.04 2.98 2.94 2jgwA5 TYR 420 HD2 0.00 0.02 -0.27 -0.04 7.15 6.87 2jgwA5 TYR 420 HE2 0.01 -0.03 -0.06 -0.04 6.85 6.73 2jgwA5 ALA 421 H 0.09 0.75 0.03 -0.55 8.40 8.73 2jgwA5 ALA 421 HA 0.03 0.04 0.50 -0.75 4.34 4.15 2jgwA5 ALA 421 HB3 0.01 0.04 -0.03 -0.04 1.41 1.38 2jgwA5 LEU 422 H -0.01 0.36 0.20 -0.55 8.37 8.38 2jgwA5 LEU 422 HA -0.03 0.29 0.73 -0.75 4.35 4.59 2jgwA5 LEU 422 HB2 -0.02 0.05 -0.13 -0.04 1.64 1.50 2jgwA5 LEU 422 HB3 -0.03 0.12 -0.06 -0.04 1.64 1.63 2jgwA5 LEU 422 HG -0.06 -0.09 -0.22 -0.04 1.64 1.24 2jgwA5 LEU 422 HD13 -0.07 -0.01 -0.52 -0.04 0.93 0.29 2jgwA5 LEU 422 HD23 -0.11 0.08 -0.24 -0.04 0.89 0.58 2jgwA5 PRO 423 HA -0.00 -0.02 0.42 -0.51 4.44 4.32 2jgwA5 PRO 423 HB2 -0.00 0.07 0.17 -0.04 2.28 2.48 2jgwA5 PRO 423 HB3 -0.00 -0.03 0.16 -0.04 2.02 2.11 2jgwA5 PRO 423 HG2 -0.01 0.28 0.27 -0.04 2.03 2.53 2jgwA5 PRO 423 HG3 -0.01 -0.05 0.22 -0.04 2.03 2.15 2jgwA5 PRO 423 HD2 -0.03 0.14 0.27 -0.04 3.68 4.01 2jgwA5 PRO 423 HD3 -0.03 0.38 0.49 -0.04 3.65 4.45 2jgwA5 LYS 424 H 0.00 0.13 0.20 -0.55 8.42 8.20 2jgwA5 LYS 424 HA 0.00 0.01 0.34 -0.75 4.32 3.91 2jgwA5 LYS 424 HB2 0.00 0.27 0.15 -0.04 1.87 2.26 2jgwA5 LYS 424 HB3 0.00 -0.02 0.22 -0.04 1.79 1.95 2jgwA5 LYS 424 HG2 0.00 -0.04 -0.16 -0.04 1.46 1.22 2jgwA5 LYS 424 HG3 0.01 0.00 -0.03 -0.04 1.46 1.40 2jgwA5 LYS 424 HD2 0.00 -0.00 0.04 -0.04 1.69 1.69 2jgwA5 LYS 424 HD3 0.00 -0.01 0.08 -0.04 1.68 1.71 2jgwA5 LYS 424 HE2 0.00 0.00 0.01 -0.04 2.99 2.97 2jgwA5 LYS 424 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 2jgwA5 ALA 425 H -0.00 0.07 -0.09 -0.55 8.40 7.84 2jgwA5 ALA 425 HA -0.00 0.04 0.28 -0.75 4.34 3.90 2jgwA5 ALA 425 HB3 -0.00 0.02 0.02 -0.04 1.41 1.41 2jgwA5 GLN 426 H -0.00 0.60 -0.15 -0.55 8.47 8.36 2jgwA5 GLN 426 HA -0.00 0.17 0.86 -0.75 4.36 4.63 2jgwA5 GLN 426 HB2 -0.01 0.05 -0.08 -0.04 2.15 2.07 2jgwA5 GLN 426 HB3 -0.01 -0.18 0.14 -0.04 2.02 1.93 2jgwA5 GLN 426 HG2 0.00 0.15 -0.32 -0.04 2.40 2.19 2jgwA5 GLN 426 HG3 0.00 -0.04 -0.01 -0.04 2.39 2.30 2jgwA5 GLN 426 HE21 0.00 0.13 -0.04 -0.04 6.97 7.03 2jgwA5 GLN 426 HE22 0.00 -0.09 -0.01 -0.04 7.69 7.56 2jgwA5 THR 427 H -0.01 0.14 0.23 -0.55 8.28 8.09 2jgwA5 THR 427 HA -0.01 0.21 0.93 -0.75 4.39 4.77 2jgwA5 THR 427 HB -0.00 -0.01 0.18 -0.04 4.32 4.44 2jgwA5 THR 427 HG23 0.01 0.02 -0.03 -0.04 1.22 1.17 2jgwA5 THR 428 H -0.02 0.09 0.15 -0.55 8.28 7.95 2jgwA5 THR 428 HA -0.05 0.13 1.03 -0.75 4.39 4.76 2jgwA5 THR 428 HB -0.01 0.04 -0.17 -0.04 4.32 4.14 2jgwA5 THR 428 HG23 -0.02 0.01 -0.27 -0.04 1.22 0.89 2jgwA5 VAL 429 H -0.09 0.94 0.34 -0.55 8.24 8.89 2jgwA5 VAL 429 HA 0.01 0.11 0.79 -0.75 4.13 4.30 2jgwA5 VAL 429 HB -0.17 0.04 -0.23 -0.04 2.12 1.73 2jgwA5 VAL 429 HG13 -0.48 0.00 -0.10 -0.04 0.97 0.35 2jgwA5 VAL 429 HG23 -0.11 -0.02 -0.19 -0.04 0.95 0.59 2jgwA5 THR 430 H 0.20 0.14 0.20 -0.55 8.28 8.27 2jgwA5 THR 430 HA 0.43 0.32 1.13 -0.75 4.39 5.52 2jgwA5 THR 430 HB 0.11 0.19 -0.12 -0.04 4.32 4.45 2jgwA5 THR 430 HG23 0.06 -0.01 -0.27 -0.04 1.22 0.96 2jgwA5 CYS 431 H 0.08 0.82 0.15 -0.55 8.50 9.00 2jgwA5 CYS 431 HA -0.28 0.02 0.14 -0.75 4.58 3.70 2jgwA5 CYS 431 HB2 -0.72 0.04 -0.12 -0.04 2.97 2.12 2jgwA5 CYS 431 HB3 -0.19 -0.16 0.16 -0.04 2.97 2.74 2jgwA5 MET 432 H -0.02 0.63 0.06 -0.55 8.47 8.59 2jgwA5 MET 432 HA -0.01 0.11 0.53 -0.75 4.52 4.40 2jgwA5 MET 432 HB2 0.01 -0.09 0.15 -0.04 2.15 2.17 2jgwA5 MET 432 HB3 0.03 -0.00 0.05 -0.04 2.03 2.07 2jgwA5 MET 432 HG2 0.02 0.54 -0.15 -0.04 2.63 3.00 2jgwA5 MET 432 HG3 -0.01 -0.32 -0.21 -0.04 2.56 1.98 2jgwA5 MET 432 HE3 0.02 0.02 -0.08 -0.04 2.10 2.02 2jgwA5 GLU 433 H -0.01 0.12 0.07 -0.55 8.60 8.23 2jgwA5 GLU 433 HA -0.02 0.06 0.36 -0.75 4.29 3.94 2jgwA5 GLU 433 HB2 -0.01 0.02 0.12 -0.04 2.09 2.18 2jgwA5 GLU 433 HB3 -0.01 -0.04 0.14 -0.04 1.99 2.04 2jgwA5 GLU 433 HG2 -0.01 0.03 -0.27 -0.04 2.34 2.04 2jgwA5 GLU 433 HG3 -0.01 -0.01 0.00 -0.04 2.34 2.28 2jgwA5 ASN 434 H -0.01 0.09 -0.18 -0.55 8.53 7.88 2jgwA5 ASN 434 HA -0.03 0.17 0.81 -0.75 4.76 4.96 2jgwA5 ASN 434 HB2 -0.01 -0.04 -0.01 -0.04 2.88 2.78 2jgwA5 ASN 434 HB3 -0.00 0.02 0.13 -0.04 2.79 2.89 2jgwA5 ASN 434 HD21 0.01 0.04 0.12 -0.04 7.03 7.15 2jgwA5 ASN 434 HD22 0.01 -0.02 0.02 -0.04 7.74 7.71 2jgwA5 GLY 435 H -0.09 0.41 -0.50 -0.55 8.43 7.70 2jgwA5 GLY 435 HA2 -0.12 0.09 0.29 -0.51 4.01 3.75 2jgwA5 GLY 435 HA3 -0.28 0.12 0.24 -0.51 4.01 3.58 2jgwA5 TRP 436 H -0.34 0.12 0.10 -0.55 7.97 7.30 2jgwA5 TRP 436 HA -0.01 0.29 0.31 -0.75 4.62 4.46 2jgwA5 TRP 436 HB2 -0.03 0.03 0.15 -0.04 3.23 3.34 2jgwA5 TRP 436 HB3 -0.04 -0.10 -0.04 -0.04 3.23 3.01 2jgwA5 TRP 436 HD1 -0.03 0.02 0.07 -0.04 7.22 7.24 2jgwA5 TRP 436 HE1 0.03 0.56 -0.28 -0.04 10.20 10.47 2jgwA5 TRP 436 HE3 -0.04 -0.10 -0.75 -0.04 7.59 6.67 2jgwA5 TRP 436 HZ2 0.37 0.05 -0.40 -0.04 7.44 7.42 2jgwA5 TRP 436 HZ3 -0.19 0.08 -0.20 -0.04 7.13 6.78 2jgwA5 TRP 436 HH2 -0.77 0.02 -0.27 -0.04 7.19 6.13 2jgwA5 SER 437 H 0.21 0.57 0.44 -0.55 8.46 9.13 2jgwA5 SER 437 HA 0.07 0.15 0.35 -0.75 4.49 4.31 2jgwA5 SER 437 HB2 0.05 0.01 0.02 -0.04 3.95 3.99 2jgwA5 SER 437 HB3 0.05 -0.08 0.11 -0.04 3.93 3.97 2jgwA5 PRO 438 HA 0.02 0.12 0.55 -0.51 4.44 4.62 2jgwA5 PRO 438 HB2 -0.02 -0.02 -0.12 -0.04 2.28 2.08 2jgwA5 PRO 438 HB3 0.00 0.13 0.10 -0.04 2.02 2.21 2jgwA5 PRO 438 HG2 0.02 0.10 0.32 -0.04 2.03 2.43 2jgwA5 PRO 438 HG3 0.03 0.07 0.09 -0.04 2.03 2.19 2jgwA5 PRO 438 HD2 0.14 -0.02 0.19 -0.04 3.68 3.95 2jgwA5 PRO 438 HD3 0.10 0.07 0.28 -0.04 3.65 4.07 2jgwA5 THR 439 H 0.11 -0.05 -0.74 -0.55 8.28 7.05 2jgwA5 THR 439 HA 0.09 0.06 0.22 -0.75 4.39 4.01 2jgwA5 THR 439 HB 0.00 0.20 0.32 -0.04 4.32 4.80 2jgwA5 THR 439 HG23 0.01 -0.03 -0.16 -0.04 1.22 1.00 2jgwA5 PRO 440 HA -0.29 0.02 0.17 -0.51 4.44 3.84 2jgwA5 PRO 440 HB2 -0.46 0.01 0.09 -0.04 2.28 1.87 2jgwA5 PRO 440 HB3 -0.77 0.01 -0.06 -0.04 2.02 1.16 2jgwA5 PRO 440 HG2 -0.69 0.09 0.05 -0.04 2.03 1.44 2jgwA5 PRO 440 HG3 -1.17 0.02 -0.04 -0.04 2.03 0.80 2jgwA5 PRO 440 HD2 -0.02 0.15 0.09 -0.04 3.68 3.86 2jgwA5 PRO 440 HD3 -0.02 0.01 0.07 -0.04 3.65 3.68 2jgwA5 ARG 441 H -0.13 0.55 0.29 -0.55 8.46 8.62 2jgwA5 ARG 441 HA -0.16 -0.02 0.46 -0.75 4.34 3.87 2jgwA5 ARG 441 HB2 -0.06 0.13 0.11 -0.04 1.90 2.03 2jgwA5 ARG 441 HB3 -0.07 -0.06 -0.05 -0.04 1.80 1.58 2jgwA5 ARG 441 HG2 -0.08 -0.01 -0.02 -0.04 1.67 1.52 2jgwA5 ARG 441 HG3 -0.07 -0.01 -0.58 -0.04 1.67 0.97 2jgwA5 ARG 441 HD2 -0.03 0.05 -0.05 -0.04 3.22 3.15 2jgwA5 ARG 441 HD3 -0.04 -0.04 -0.04 -0.04 3.22 3.06 2jgwA5 CYS 442 H -0.18 0.05 -0.15 -0.55 8.50 7.67 2jgwA5 CYS 442 HA -0.04 0.21 0.29 -0.75 4.58 4.28 2jgwA5 CYS 442 HB2 -0.26 -0.09 -0.10 -0.04 2.97 2.49 2jgwA5 CYS 442 HB3 -0.03 0.04 -0.09 -0.04 2.97 2.85 2jgwA5 ILE 443 H -0.01 0.56 0.09 -0.55 8.25 8.34 2jgwA5 ILE 443 HA 0.05 -0.06 0.34 -0.75 4.18 3.76 2jgwA5 ILE 443 HB 0.02 0.05 -0.00 -0.04 1.89 1.92 2jgwA5 ILE 443 HG12 -0.00 0.14 0.22 -0.04 1.49 1.81 2jgwA5 ILE 443 HG13 0.02 -0.00 -0.02 -0.04 1.21 1.16 2jgwA5 ILE 443 HG23 -0.01 0.00 0.01 -0.04 0.93 0.90 2jgwA5 ILE 443 HD13 0.00 -0.04 -0.00 -0.04 0.88 0.80 2jgwA5 ARG 444 H 0.15 0.06 0.18 -0.55 8.46 8.30 2jgwA5 ARG 444 HA -0.07 0.17 0.66 -0.75 4.34 4.35 2jgwA5 ARG 444 HB2 0.15 0.02 0.12 -0.04 1.90 2.15 2jgwA5 ARG 444 HB3 0.05 -0.02 0.16 -0.04 1.80 1.94 2jgwA5 ARG 444 HG2 -0.09 -0.07 -0.23 -0.04 1.67 1.24 2jgwA5 ARG 444 HG3 -0.30 0.10 0.06 -0.04 1.67 1.48 2jgwA5 ARG 444 HD2 -0.08 -0.03 0.00 -0.04 3.22 3.07 2jgwA5 ARG 444 HD3 -0.03 0.02 0.01 -0.04 3.22 3.18 2jgwA5 VAL 445 H -0.10 0.61 0.41 -0.55 8.24 8.61 2jgwA5 VAL 445 HA -0.02 0.05 0.38 -0.75 4.13 3.79 2jgwA5 VAL 445 HB -0.07 -0.06 0.12 -0.04 2.12 2.07 2jgwA5 VAL 445 HG13 -0.03 -0.00 -0.09 -0.04 0.97 0.81 2jgwA5 VAL 445 HG23 -0.03 0.02 -0.11 -0.04 0.95 0.79 2jgwA5 LYS 446 H -0.09 0.09 -0.16 -0.55 8.42 7.70 2jgwA5 LYS 446 HA -0.06 0.02 0.12 -0.75 4.32 3.64 2jgwA5 LYS 446 HB2 -0.02 0.07 -0.37 -0.04 1.87 1.50 2jgwA5 LYS 446 HB3 -0.02 0.20 0.08 -0.04 1.79 2.01 2jgwA5 LYS 446 HG2 -0.02 -0.04 0.00 -0.04 1.46 1.36 2jgwA5 LYS 446 HG3 -0.01 -0.01 -0.02 -0.04 1.46 1.38 2jgwA5 LYS 446 HD2 -0.02 -0.01 0.05 -0.04 1.69 1.67 2jgwA5 LYS 446 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.61 2jgwA5 LYS 446 HE2 -0.01 -0.04 0.02 -0.04 2.99 2.93 2jgwA5 LYS 446 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94