============================================================================= 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 5.115 8.248 -4.826 -99.200 -91.000 PHE 6 1.000 0.968 3.732 0.619 -99.200 -91.000 TYR 8 0.840 -4.573 9.532 -5.334 -99.200 -91.000 TYR 13 0.840 -10.336 6.191 4.356 -99.200 -91.000 HIS 17 0.900 -2.035 7.127 -0.749 -99.200 -91.000 PHE 21 1.000 6.354 4.560 4.099 -99.200 -91.000 HIS 32 0.900 -11.585 6.033 -0.179 -99.200 -91.000 TYR 35 0.840 -13.386 1.326 -3.368 -99.200 -91.000 TRP 51 1.040 4.834 0.101 -2.111 -99.200 -91.000 TRP6 51 1.020 5.346 0.375 0.176 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jgwA13 LEU 386 H -0.01 0.16 0.04 -0.55 8.37 8.01 2jgwA13 LEU 386 HA -0.02 -0.12 0.21 -0.75 4.35 3.67 2jgwA13 LEU 386 HB2 -0.01 0.01 0.16 -0.04 1.64 1.75 2jgwA13 LEU 386 HB3 -0.01 -0.04 -0.00 -0.04 1.64 1.54 2jgwA13 LEU 386 HG -0.01 0.01 0.05 -0.04 1.64 1.65 2jgwA13 LEU 386 HD13 -0.01 0.00 0.02 -0.04 0.93 0.90 2jgwA13 LEU 386 HD23 -0.01 -0.00 0.02 -0.04 0.89 0.86 2jgwA13 ARG 387 H -0.03 0.14 0.01 -0.55 8.46 8.02 2jgwA13 ARG 387 HA -0.03 0.23 0.94 -0.75 4.34 4.72 2jgwA13 ARG 387 HB2 -0.06 -0.05 0.23 -0.04 1.90 1.97 2jgwA13 ARG 387 HB3 -0.07 0.09 0.12 -0.04 1.80 1.89 2jgwA13 ARG 387 HG2 -0.03 -0.11 -0.25 -0.04 1.67 1.25 2jgwA13 ARG 387 HG3 -0.03 0.07 0.08 -0.04 1.67 1.75 2jgwA13 ARG 387 HD2 -0.02 -0.05 -0.02 -0.04 3.22 3.09 2jgwA13 ARG 387 HD3 -0.03 0.05 0.04 -0.04 3.22 3.24 2jgwA13 LYS 388 H -0.03 0.21 -0.09 -0.55 8.42 7.95 2jgwA13 LYS 388 HA -0.05 0.04 0.62 -0.75 4.32 4.17 2jgwA13 LYS 388 HB2 0.01 0.01 -0.02 -0.04 1.87 1.83 2jgwA13 LYS 388 HB3 0.01 0.01 -0.22 -0.04 1.79 1.54 2jgwA13 LYS 388 HG2 -0.00 0.04 -0.09 -0.04 1.46 1.36 2jgwA13 LYS 388 HG3 -0.01 -0.05 -0.10 -0.04 1.46 1.26 2jgwA13 LYS 388 HD2 -0.02 -0.12 -0.23 -0.04 1.69 1.28 2jgwA13 LYS 388 HD3 -0.01 0.05 -0.03 -0.04 1.68 1.66 2jgwA13 LYS 388 HE2 -0.01 0.04 -0.05 -0.04 2.99 2.93 2jgwA13 LYS 388 HE3 -0.01 0.02 -0.05 -0.04 2.99 2.92 2jgwA13 CYS 389 H -0.12 0.81 0.21 -0.55 8.50 8.85 2jgwA13 CYS 389 HA -0.16 0.15 0.83 -0.75 4.58 4.65 2jgwA13 CYS 389 HB2 -0.94 0.09 0.15 -0.04 2.97 2.22 2jgwA13 CYS 389 HB3 -1.77 0.00 -0.04 -0.04 2.97 1.12 2jgwA13 TYR 390 H 0.23 0.22 0.08 -0.55 8.29 8.27 2jgwA13 TYR 390 HA 0.26 0.10 0.66 -0.75 4.56 4.83 2jgwA13 TYR 390 HB2 0.11 -0.01 -0.00 -0.04 3.06 3.12 2jgwA13 TYR 390 HB3 0.15 -0.01 0.07 -0.04 2.98 3.15 2jgwA13 TYR 390 HD2 0.14 -0.03 -0.27 -0.04 7.15 6.94 2jgwA13 TYR 390 HE2 0.12 0.00 -0.15 -0.04 6.85 6.78 2jgwA13 PHE 391 H 0.13 0.84 0.37 -0.55 8.34 9.12 2jgwA13 PHE 391 HA 0.14 0.10 0.60 -0.75 4.62 4.70 2jgwA13 PHE 391 HB2 0.29 0.05 0.15 -0.04 3.15 3.60 2jgwA13 PHE 391 HB3 -0.16 -0.23 0.31 -0.04 3.06 2.94 2jgwA13 PHE 391 HD2 -1.00 -0.10 -0.09 -0.04 7.28 6.05 2jgwA13 PHE 391 HE2 -0.96 -0.02 -0.09 -0.04 7.38 6.26 2jgwA13 PHE 391 HZ -0.42 -0.07 -0.11 -0.04 7.32 6.67 2jgwA13 PRO 392 HA 0.16 -0.00 0.25 -0.51 4.44 4.34 2jgwA13 PRO 392 HB2 -0.03 0.08 -0.05 -0.04 2.28 2.24 2jgwA13 PRO 392 HB3 0.12 0.02 0.08 -0.04 2.02 2.20 2jgwA13 PRO 392 HG2 -0.41 0.07 0.05 -0.04 2.03 1.71 2jgwA13 PRO 392 HG3 -0.04 0.03 0.09 -0.04 2.03 2.07 2jgwA13 PRO 392 HD2 -0.91 -0.01 0.22 -0.04 3.68 2.95 2jgwA13 PRO 392 HD3 0.24 0.42 0.36 -0.04 3.65 4.62 2jgwA13 TYR 393 H 0.24 0.10 0.14 -0.55 8.29 8.22 2jgwA13 TYR 393 HA -0.08 0.06 0.40 -0.75 4.56 4.19 2jgwA13 TYR 393 HB2 0.03 0.02 0.07 -0.04 3.06 3.15 2jgwA13 TYR 393 HB3 0.01 -0.01 0.14 -0.04 2.98 3.08 2jgwA13 TYR 393 HD2 -0.25 -0.01 -0.07 -0.04 7.15 6.77 2jgwA13 TYR 393 HE2 -0.14 0.02 -0.08 -0.04 6.85 6.61 2jgwA13 LEU 394 H -0.67 0.23 0.10 -0.55 8.37 7.48 2jgwA13 LEU 394 HA -0.43 0.16 0.93 -0.75 4.35 4.26 2jgwA13 LEU 394 HB2 -0.09 0.10 0.10 -0.04 1.64 1.70 2jgwA13 LEU 394 HB3 -0.35 -0.12 -0.04 -0.04 1.64 1.09 2jgwA13 LEU 394 HG -0.24 0.02 -0.09 -0.04 1.64 1.29 2jgwA13 LEU 394 HD13 -0.30 0.05 -0.33 -0.04 0.93 0.32 2jgwA13 LEU 394 HD23 -0.20 -0.03 -0.25 -0.04 0.89 0.37 2jgwA13 GLU 395 H -0.63 0.27 0.03 -0.55 8.60 7.73 2jgwA13 GLU 395 HA -0.51 0.13 0.51 -0.75 4.29 3.67 2jgwA13 GLU 395 HB2 -0.10 0.02 0.09 -0.04 2.09 2.05 2jgwA13 GLU 395 HB3 -0.21 -0.01 0.08 -0.04 1.99 1.82 2jgwA13 GLU 395 HG2 -0.09 0.03 -0.09 -0.04 2.34 2.14 2jgwA13 GLU 395 HG3 0.03 0.00 0.06 -0.04 2.34 2.39 2jgwA13 ASN 396 H -0.48 0.01 -0.27 -0.55 8.53 7.25 2jgwA13 ASN 396 HA -0.75 0.18 0.55 -0.75 4.76 3.99 2jgwA13 ASN 396 HB2 -0.56 0.02 0.03 -0.04 2.88 2.34 2jgwA13 ASN 396 HB3 -1.64 0.02 0.10 -0.04 2.79 1.23 2jgwA13 ASN 396 HD21 -0.30 0.03 -0.04 -0.04 7.03 6.68 2jgwA13 ASN 396 HD22 -0.05 -0.01 -0.04 -0.04 7.74 7.60 2jgwA13 GLY 397 H -0.72 0.43 -0.69 -0.55 8.43 6.90 2jgwA13 GLY 397 HA2 -0.33 -0.05 0.22 -0.51 4.01 3.34 2jgwA13 GLY 397 HA3 -0.69 0.01 0.98 -0.51 4.01 3.80 2jgwA13 TYR 398 H 0.03 0.88 0.31 -0.55 8.29 8.96 2jgwA13 TYR 398 HA 0.16 0.14 0.58 -0.75 4.56 4.69 2jgwA13 TYR 398 HB2 0.07 -0.01 0.10 -0.04 3.06 3.18 2jgwA13 TYR 398 HB3 0.09 -0.10 0.06 -0.04 2.98 2.99 2jgwA13 TYR 398 HD2 0.10 0.00 -0.19 -0.04 7.15 7.03 2jgwA13 TYR 398 HE2 0.05 0.08 -0.07 -0.04 6.85 6.86 2jgwA13 ASN 399 H 0.30 0.19 0.04 -0.55 8.53 8.51 2jgwA13 ASN 399 HA 0.56 0.17 0.98 -0.75 4.76 5.72 2jgwA13 ASN 399 HB2 0.20 0.05 0.21 -0.04 2.88 3.29 2jgwA13 ASN 399 HB3 0.39 -0.05 0.08 -0.04 2.79 3.17 2jgwA13 ASN 399 HD21 -0.46 -0.07 -0.12 -0.04 7.03 6.34 2jgwA13 ASN 399 HD22 -0.01 0.11 -0.09 -0.04 7.74 7.71 2jgwA13 GLN 400 H 0.09 0.21 -0.07 -0.55 8.47 8.16 2jgwA13 GLN 400 HA 0.03 0.15 0.68 -0.75 4.36 4.46 2jgwA13 GLN 400 HB2 -0.10 0.02 0.06 -0.04 2.15 2.09 2jgwA13 GLN 400 HB3 -0.04 0.03 0.05 -0.04 2.02 2.02 2jgwA13 GLN 400 HG2 -0.01 0.02 -0.01 -0.04 2.40 2.35 2jgwA13 GLN 400 HG3 0.03 -0.05 -0.02 -0.04 2.39 2.31 2jgwA13 GLN 400 HE21 -0.05 0.05 -0.03 -0.04 6.97 6.90 2jgwA13 GLN 400 HE22 -0.06 -0.03 -0.10 -0.04 7.69 7.46 2jgwA13 ASN 401 H -0.14 0.05 -0.10 -0.55 8.53 7.78 2jgwA13 ASN 401 HA 0.00 0.24 0.64 -0.75 4.76 4.89 2jgwA13 ASN 401 HB2 -0.32 -0.01 0.03 -0.04 2.88 2.54 2jgwA13 ASN 401 HB3 0.16 -0.00 0.10 -0.04 2.79 3.01 2jgwA13 ASN 401 HD21 -0.23 -0.03 -0.15 -0.04 7.03 6.59 2jgwA13 ASN 401 HD22 -0.07 0.02 -0.12 -0.04 7.74 7.53 2jgwA13 HIS 402 H 0.16 0.16 -0.22 -0.55 8.41 7.97 2jgwA13 HIS 402 HA 0.35 0.15 0.58 -0.75 4.63 4.95 2jgwA13 HIS 402 HB2 0.16 -0.08 0.09 -0.04 3.26 3.40 2jgwA13 HIS 402 HB3 0.19 0.05 -0.08 -0.04 3.20 3.31 2jgwA13 HIS 402 HD2 0.14 0.04 -0.22 -0.04 6.97 6.89 2jgwA13 HIS 402 HE1 -0.06 0.06 0.00 -0.04 7.75 7.71 2jgwA13 GLY 403 H 0.17 0.36 0.20 -0.55 8.43 8.61 2jgwA13 GLY 403 HA2 0.18 0.11 0.59 -0.51 4.01 4.38 2jgwA13 GLY 403 HA3 0.19 0.02 0.31 -0.51 4.01 4.02 2jgwA13 ARG 404 H 0.02 0.15 -0.01 -0.55 8.46 8.06 2jgwA13 ARG 404 HA 0.02 0.20 0.85 -0.75 4.34 4.65 2jgwA13 ARG 404 HB2 -0.07 0.20 -0.05 -0.04 1.90 1.94 2jgwA13 ARG 404 HB3 -0.35 -0.02 -0.03 -0.04 1.80 1.36 2jgwA13 ARG 404 HG2 -0.04 0.01 -0.17 -0.04 1.67 1.43 2jgwA13 ARG 404 HG3 0.02 0.07 -0.67 -0.04 1.67 1.05 2jgwA13 ARG 404 HD2 -0.00 -0.08 -0.10 -0.04 3.22 3.00 2jgwA13 ARG 404 HD3 -0.08 -0.02 -0.06 -0.04 3.22 3.01 2jgwA13 LYS 405 H -0.14 0.21 0.12 -0.55 8.42 8.06 2jgwA13 LYS 405 HA 0.18 0.27 0.99 -0.75 4.32 5.01 2jgwA13 LYS 405 HB2 0.02 -0.01 0.02 -0.04 1.87 1.86 2jgwA13 LYS 405 HB3 0.08 -0.03 -0.27 -0.04 1.79 1.53 2jgwA13 LYS 405 HG2 0.42 -0.02 -0.24 -0.04 1.46 1.58 2jgwA13 LYS 405 HG3 0.24 0.01 -0.25 -0.04 1.46 1.43 2jgwA13 LYS 405 HD2 0.07 -0.00 -0.10 -0.04 1.69 1.62 2jgwA13 LYS 405 HD3 0.11 -0.00 -0.17 -0.04 1.68 1.57 2jgwA13 LYS 405 HE2 0.09 -0.01 -0.11 -0.04 2.99 2.93 2jgwA13 LYS 405 HE3 0.09 0.03 -0.09 -0.04 2.99 2.98 2jgwA13 PHE 406 H 0.31 0.79 0.22 -0.55 8.34 9.10 2jgwA13 PHE 406 HA 0.05 0.14 0.96 -0.75 4.62 5.02 2jgwA13 PHE 406 HB2 0.16 0.03 0.07 -0.04 3.15 3.36 2jgwA13 PHE 406 HB3 0.09 0.01 0.02 -0.04 3.06 3.13 2jgwA13 PHE 406 HD2 0.32 0.03 -0.05 -0.04 7.28 7.54 2jgwA13 PHE 406 HE2 -0.12 0.05 -0.04 -0.04 7.38 7.22 2jgwA13 PHE 406 HZ -0.15 -0.01 -0.04 -0.04 7.32 7.07 2jgwA13 VAL 407 H 0.09 0.15 0.14 -0.55 8.24 8.06 2jgwA13 VAL 407 HA -0.02 -0.00 0.44 -0.75 4.13 3.80 2jgwA13 VAL 407 HB 0.01 0.01 0.09 -0.04 2.12 2.19 2jgwA13 VAL 407 HG13 0.04 0.02 -0.07 -0.04 0.97 0.91 2jgwA13 VAL 407 HG23 -0.01 0.04 0.01 -0.04 0.95 0.94 2jgwA13 GLN 408 H -0.05 0.06 0.10 -0.55 8.47 8.03 2jgwA13 GLN 408 HA -0.13 0.08 0.49 -0.75 4.36 4.05 2jgwA13 GLN 408 HB2 -0.07 0.18 0.19 -0.04 2.15 2.41 2jgwA13 GLN 408 HB3 -0.04 -0.11 0.14 -0.04 2.02 1.97 2jgwA13 GLN 408 HG2 -0.04 0.00 -0.25 -0.04 2.40 2.07 2jgwA13 GLN 408 HG3 -0.07 0.18 -0.29 -0.04 2.39 2.17 2jgwA13 GLN 408 HE21 -0.02 -0.01 -0.01 -0.04 6.97 6.88 2jgwA13 GLN 408 HE22 -0.02 0.01 -0.06 -0.04 7.69 7.58 2jgwA13 GLY 409 H -0.07 0.58 0.41 -0.55 8.43 8.80 2jgwA13 GLY 409 HA2 -0.00 0.15 0.90 -0.51 4.01 4.55 2jgwA13 GLY 409 HA3 -0.01 -0.03 0.39 -0.51 4.01 3.85 2jgwA13 LYS 410 H -0.00 0.44 0.09 -0.55 8.42 8.39 2jgwA13 LYS 410 HA 0.04 0.11 0.60 -0.75 4.32 4.32 2jgwA13 LYS 410 HB2 0.13 0.12 0.09 -0.04 1.87 2.17 2jgwA13 LYS 410 HB3 0.10 0.06 0.12 -0.04 1.79 2.04 2jgwA13 LYS 410 HG2 0.08 0.00 0.03 -0.04 1.46 1.53 2jgwA13 LYS 410 HG3 0.07 0.03 -0.07 -0.04 1.46 1.45 2jgwA13 LYS 410 HD2 0.23 -0.18 0.10 -0.04 1.69 1.80 2jgwA13 LYS 410 HD3 0.30 0.05 0.06 -0.04 1.68 2.05 2jgwA13 LYS 410 HE2 0.09 0.02 0.02 -0.04 2.99 3.08 2jgwA13 LYS 410 HE3 0.07 -0.00 0.01 -0.04 2.99 3.03 2jgwA13 SER 411 H 0.01 0.19 0.24 -0.55 8.46 8.37 2jgwA13 SER 411 HA 0.15 0.22 1.01 -0.75 4.49 5.11 2jgwA13 SER 411 HB2 0.04 0.04 -0.13 -0.04 3.95 3.86 2jgwA13 SER 411 HB3 -0.00 0.01 0.00 -0.04 3.93 3.90 2jgwA13 ILE 412 H -0.07 0.21 0.16 -0.55 8.25 8.00 2jgwA13 ILE 412 HA -0.19 -0.02 0.41 -0.75 4.18 3.62 2jgwA13 ILE 412 HB -0.67 0.25 0.19 -0.04 1.89 1.62 2jgwA13 ILE 412 HG12 -0.58 -0.02 -0.04 -0.04 1.49 0.82 2jgwA13 ILE 412 HG13 -0.41 0.16 -0.20 -0.04 1.21 0.72 2jgwA13 ILE 412 HG23 -0.77 -0.01 -0.16 -0.04 0.93 -0.04 2jgwA13 ILE 412 HD13 -0.18 -0.04 0.08 -0.04 0.88 0.69 2jgwA13 ASP 413 H -0.14 0.13 0.14 -0.55 8.40 7.99 2jgwA13 ASP 413 HA -0.08 -0.08 0.65 -0.75 4.63 4.37 2jgwA13 ASP 413 HB2 -0.04 0.25 0.10 -0.04 2.71 2.97 2jgwA13 ASP 413 HB3 -0.05 -0.07 0.10 -0.04 2.70 2.63 2jgwA13 VAL 414 H -0.05 0.45 0.13 -0.55 8.24 8.22 2jgwA13 VAL 414 HA 0.01 0.11 0.75 -0.75 4.13 4.25 2jgwA13 VAL 414 HB -0.04 -0.01 -0.16 -0.04 2.12 1.87 2jgwA13 VAL 414 HG13 -0.04 -0.01 -0.28 -0.04 0.97 0.60 2jgwA13 VAL 414 HG23 -0.07 -0.02 -0.22 -0.04 0.95 0.61 2jgwA13 ALA 415 H 0.07 0.18 0.06 -0.55 8.40 8.16 2jgwA13 ALA 415 HA 0.09 0.22 0.92 -0.75 4.34 4.82 2jgwA13 ALA 415 HB3 0.15 0.00 0.04 -0.04 1.41 1.56 2jgwA13 CYS 416 H 0.09 0.22 0.07 -0.55 8.50 8.34 2jgwA13 CYS 416 HA -0.10 0.05 0.67 -0.75 4.58 4.45 2jgwA13 CYS 416 HB2 0.09 0.12 -0.04 -0.04 2.97 3.10 2jgwA13 CYS 416 HB3 0.07 0.04 -0.12 -0.04 2.97 2.92 2jgwA13 HIS 417 H -0.25 0.53 0.29 -0.55 8.41 8.43 2jgwA13 HIS 417 HA -0.08 0.07 0.52 -0.75 4.63 4.38 2jgwA13 HIS 417 HB2 -0.09 0.03 -0.01 -0.04 3.26 3.15 2jgwA13 HIS 417 HB3 0.01 0.03 0.05 -0.04 3.20 3.25 2jgwA13 HIS 417 HD2 -1.75 -0.05 -0.29 -0.04 6.97 4.82 2jgwA13 HIS 417 HE1 -0.24 0.10 -0.02 -0.04 7.75 7.54 2jgwA13 PRO 418 HA 0.11 0.04 0.44 -0.51 4.44 4.52 2jgwA13 PRO 418 HB2 0.06 0.02 0.12 -0.04 2.28 2.43 2jgwA13 PRO 418 HB3 0.06 0.03 0.10 -0.04 2.02 2.17 2jgwA13 PRO 418 HG2 0.07 0.03 0.10 -0.04 2.03 2.19 2jgwA13 PRO 418 HG3 0.13 0.05 0.10 -0.04 2.03 2.28 2jgwA13 PRO 418 HD2 0.09 0.11 0.17 -0.04 3.68 4.01 2jgwA13 PRO 418 HD3 0.18 0.13 0.21 -0.04 3.65 4.13 2jgwA13 GLY 419 H 0.03 0.20 0.23 -0.55 8.43 8.35 2jgwA13 GLY 419 HA2 -0.21 0.16 0.84 -0.51 4.01 4.28 2jgwA13 GLY 419 HA3 -0.10 0.00 0.33 -0.51 4.01 3.73 2jgwA13 TYR 420 H 0.13 0.45 0.04 -0.55 8.29 8.36 2jgwA13 TYR 420 HA -0.02 0.14 1.03 -0.75 4.56 4.96 2jgwA13 TYR 420 HB2 -0.03 0.06 0.02 -0.04 3.06 3.06 2jgwA13 TYR 420 HB3 -0.06 0.00 -0.13 -0.04 2.98 2.75 2jgwA13 TYR 420 HD2 -0.00 0.04 -0.47 -0.04 7.15 6.68 2jgwA13 TYR 420 HE2 0.01 -0.01 -0.07 -0.04 6.85 6.73 2jgwA13 ALA 421 H 0.10 0.84 0.25 -0.55 8.40 9.04 2jgwA13 ALA 421 HA 0.05 0.06 0.57 -0.75 4.34 4.26 2jgwA13 ALA 421 HB3 0.02 0.03 -0.07 -0.04 1.41 1.35 2jgwA13 LEU 422 H 0.01 0.20 0.16 -0.55 8.37 8.20 2jgwA13 LEU 422 HA -0.01 0.21 0.74 -0.75 4.35 4.53 2jgwA13 LEU 422 HB2 -0.01 0.18 0.20 -0.04 1.64 1.97 2jgwA13 LEU 422 HB3 -0.01 -0.04 0.01 -0.04 1.64 1.56 2jgwA13 LEU 422 HG -0.03 -0.06 -0.12 -0.04 1.64 1.39 2jgwA13 LEU 422 HD13 -0.04 0.06 -0.25 -0.04 0.93 0.66 2jgwA13 LEU 422 HD23 -0.06 0.10 -0.18 -0.04 0.89 0.70 2jgwA13 PRO 423 HA 0.00 0.09 0.35 -0.51 4.44 4.37 2jgwA13 PRO 423 HB2 -0.00 0.06 0.10 -0.04 2.28 2.40 2jgwA13 PRO 423 HB3 0.00 0.03 0.14 -0.04 2.02 2.14 2jgwA13 PRO 423 HG2 -0.01 0.10 0.19 -0.04 2.03 2.27 2jgwA13 PRO 423 HG3 -0.00 0.01 0.22 -0.04 2.03 2.22 2jgwA13 PRO 423 HD2 -0.02 0.14 0.28 -0.04 3.68 4.04 2jgwA13 PRO 423 HD3 -0.01 0.25 0.51 -0.04 3.65 4.36 2jgwA13 LYS 424 H -0.00 0.13 -0.26 -0.55 8.42 7.73 2jgwA13 LYS 424 HA 0.00 0.20 0.64 -0.75 4.32 4.41 2jgwA13 LYS 424 HB2 0.01 -0.02 0.08 -0.04 1.87 1.90 2jgwA13 LYS 424 HB3 0.01 -0.00 0.17 -0.04 1.79 1.93 2jgwA13 LYS 424 HG2 0.01 0.01 -0.01 -0.04 1.46 1.43 2jgwA13 LYS 424 HG3 0.00 -0.07 -0.03 -0.04 1.46 1.33 2jgwA13 LYS 424 HD2 0.01 0.17 0.18 -0.04 1.69 2.01 2jgwA13 LYS 424 HD3 0.01 -0.08 0.06 -0.04 1.68 1.64 2jgwA13 LYS 424 HE2 0.01 -0.08 0.02 -0.04 2.99 2.91 2jgwA13 LYS 424 HE3 0.01 -0.02 0.06 -0.04 2.99 3.00 2jgwA13 ALA 425 H 0.00 0.44 -0.52 -0.55 8.40 7.78 2jgwA13 ALA 425 HA 0.00 0.07 0.30 -0.75 4.34 3.96 2jgwA13 ALA 425 HB3 0.00 0.03 0.00 -0.04 1.41 1.40 2jgwA13 GLN 426 H -0.00 -0.01 -0.26 -0.55 8.47 7.65 2jgwA13 GLN 426 HA -0.00 0.20 0.85 -0.75 4.36 4.65 2jgwA13 GLN 426 HB2 -0.01 -0.03 0.01 -0.04 2.15 2.07 2jgwA13 GLN 426 HB3 -0.01 -0.06 0.15 -0.04 2.02 2.06 2jgwA13 GLN 426 HG2 0.00 0.12 -0.22 -0.04 2.40 2.26 2jgwA13 GLN 426 HG3 0.01 -0.03 0.01 -0.04 2.39 2.34 2jgwA13 GLN 426 HE21 0.00 0.29 -0.36 -0.04 6.97 6.87 2jgwA13 GLN 426 HE22 0.01 -0.07 -0.01 -0.04 7.69 7.57 2jgwA13 THR 427 H -0.01 0.16 0.18 -0.55 8.28 8.06 2jgwA13 THR 427 HA -0.01 0.27 0.95 -0.75 4.39 4.85 2jgwA13 THR 427 HB -0.01 -0.02 0.18 -0.04 4.32 4.42 2jgwA13 THR 427 HG23 0.00 0.03 -0.02 -0.04 1.22 1.18 2jgwA13 THR 428 H -0.02 0.16 0.08 -0.55 8.28 7.95 2jgwA13 THR 428 HA -0.06 0.03 0.71 -0.75 4.39 4.31 2jgwA13 THR 428 HB -0.05 0.08 -0.18 -0.04 4.32 4.12 2jgwA13 THR 428 HG23 -0.01 -0.01 -0.19 -0.04 1.22 0.96 2jgwA13 VAL 429 H -0.06 0.38 0.14 -0.55 8.24 8.14 2jgwA13 VAL 429 HA 0.06 0.07 0.65 -0.75 4.13 4.16 2jgwA13 VAL 429 HB -0.09 0.10 -0.35 -0.04 2.12 1.73 2jgwA13 VAL 429 HG13 -0.50 0.03 -0.13 -0.04 0.97 0.33 2jgwA13 VAL 429 HG23 0.19 0.00 -0.10 -0.04 0.95 1.00 2jgwA13 THR 430 H 0.25 0.13 0.24 -0.55 8.28 8.34 2jgwA13 THR 430 HA 0.44 0.30 1.20 -0.75 4.39 5.57 2jgwA13 THR 430 HB 0.10 0.29 -0.05 -0.04 4.32 4.62 2jgwA13 THR 430 HG23 0.07 -0.03 -0.21 -0.04 1.22 1.02 2jgwA13 CYS 431 H 0.01 0.79 0.21 -0.55 8.50 8.97 2jgwA13 CYS 431 HA -0.41 0.04 0.32 -0.75 4.58 3.77 2jgwA13 CYS 431 HB2 -0.98 0.02 -0.02 -0.04 2.97 1.95 2jgwA13 CYS 431 HB3 -0.25 -0.13 0.23 -0.04 2.97 2.78 2jgwA13 MET 432 H -0.06 0.64 0.16 -0.55 8.47 8.66 2jgwA13 MET 432 HA -0.03 0.15 0.78 -0.75 4.52 4.66 2jgwA13 MET 432 HB2 -0.00 -0.05 0.16 -0.04 2.15 2.21 2jgwA13 MET 432 HB3 0.02 -0.00 0.08 -0.04 2.03 2.08 2jgwA13 MET 432 HG2 -0.01 0.54 -0.19 -0.04 2.63 2.93 2jgwA13 MET 432 HG3 -0.01 -0.38 -0.04 -0.04 2.56 2.09 2jgwA13 MET 432 HE3 0.01 -0.01 0.02 -0.04 2.10 2.08 2jgwA13 GLU 433 H -0.02 0.13 0.13 -0.55 8.60 8.29 2jgwA13 GLU 433 HA -0.04 0.10 0.41 -0.75 4.29 4.00 2jgwA13 GLU 433 HB2 -0.02 0.02 0.13 -0.04 2.09 2.18 2jgwA13 GLU 433 HB3 -0.01 -0.04 0.15 -0.04 1.99 2.05 2jgwA13 GLU 433 HG2 -0.01 0.03 -0.20 -0.04 2.34 2.11 2jgwA13 GLU 433 HG3 -0.02 0.01 0.03 -0.04 2.34 2.31 2jgwA13 ASN 434 H -0.02 0.06 -0.09 -0.55 8.53 7.94 2jgwA13 ASN 434 HA -0.02 0.16 0.57 -0.75 4.76 4.72 2jgwA13 ASN 434 HB2 0.01 0.04 0.15 -0.04 2.88 3.04 2jgwA13 ASN 434 HB3 -0.00 -0.02 0.05 -0.04 2.79 2.77 2jgwA13 ASN 434 HD21 0.02 0.04 -0.06 -0.04 7.03 7.00 2jgwA13 ASN 434 HD22 0.02 0.02 -0.09 -0.04 7.74 7.65 2jgwA13 GLY 435 H -0.08 0.32 -1.11 -0.55 8.43 7.02 2jgwA13 GLY 435 HA2 -0.07 0.16 0.52 -0.51 4.01 4.11 2jgwA13 GLY 435 HA3 -0.24 0.06 0.17 -0.51 4.01 3.50 2jgwA13 TRP 436 H -0.18 0.14 0.10 -0.55 7.97 7.48 2jgwA13 TRP 436 HA 0.02 0.30 0.43 -0.75 4.62 4.62 2jgwA13 TRP 436 HB2 -0.01 0.05 0.16 -0.04 3.23 3.38 2jgwA13 TRP 436 HB3 -0.00 -0.12 -0.02 -0.04 3.23 3.05 2jgwA13 TRP 436 HD1 -0.00 0.03 0.07 -0.04 7.22 7.27 2jgwA13 TRP 436 HE1 0.09 0.46 -0.35 -0.04 10.20 10.36 2jgwA13 TRP 436 HE3 0.02 -0.11 -0.67 -0.04 7.59 6.78 2jgwA13 TRP 436 HZ2 0.47 0.09 -0.19 -0.04 7.44 7.77 2jgwA13 TRP 436 HZ3 -0.10 0.05 -0.19 -0.04 7.13 6.84 2jgwA13 TRP 436 HH2 -0.25 -0.01 -0.15 -0.04 7.19 6.74 2jgwA13 SER 437 H 0.21 0.65 0.46 -0.55 8.46 9.25 2jgwA13 SER 437 HA 0.08 0.12 0.26 -0.75 4.49 4.19 2jgwA13 SER 437 HB2 0.05 -0.05 0.11 -0.04 3.95 4.02 2jgwA13 SER 437 HB3 0.09 -0.06 0.21 -0.04 3.93 4.13 2jgwA13 PRO 438 HA 0.04 0.09 0.48 -0.51 4.44 4.53 2jgwA13 PRO 438 HB2 0.02 0.03 -0.06 -0.04 2.28 2.23 2jgwA13 PRO 438 HB3 0.02 0.03 0.11 -0.04 2.02 2.14 2jgwA13 PRO 438 HG2 0.06 -0.04 0.21 -0.04 2.03 2.21 2jgwA13 PRO 438 HG3 0.05 0.09 0.09 -0.04 2.03 2.21 2jgwA13 PRO 438 HD2 0.18 -0.09 0.27 -0.04 3.68 4.00 2jgwA13 PRO 438 HD3 0.10 0.14 0.25 -0.04 3.65 4.10 2jgwA13 THR 439 H 0.13 -0.08 -0.78 -0.55 8.28 7.00 2jgwA13 THR 439 HA 0.10 0.08 0.21 -0.75 4.39 4.03 2jgwA13 THR 439 HB 0.02 0.17 0.35 -0.04 4.32 4.82 2jgwA13 THR 439 HG23 0.02 -0.03 -0.14 -0.04 1.22 1.03 2jgwA13 PRO 440 HA -0.18 0.03 0.25 -0.51 4.44 4.03 2jgwA13 PRO 440 HB2 -0.62 0.06 0.01 -0.04 2.28 1.69 2jgwA13 PRO 440 HB3 -0.53 -0.01 -0.06 -0.04 2.02 1.38 2jgwA13 PRO 440 HG2 -0.50 0.08 0.11 -0.04 2.03 1.68 2jgwA13 PRO 440 HG3 -1.20 0.02 0.03 -0.04 2.03 0.83 2jgwA13 PRO 440 HD2 -0.02 0.17 0.08 -0.04 3.68 3.87 2jgwA13 PRO 440 HD3 0.01 -0.01 0.08 -0.04 3.65 3.69 2jgwA13 ARG 441 H -0.10 0.30 0.06 -0.55 8.46 8.17 2jgwA13 ARG 441 HA -0.14 0.05 0.46 -0.75 4.34 3.96 2jgwA13 ARG 441 HB2 -0.06 -0.02 -0.04 -0.04 1.90 1.75 2jgwA13 ARG 441 HB3 -0.07 0.10 -0.12 -0.04 1.80 1.67 2jgwA13 ARG 441 HG2 -0.04 0.06 -0.39 -0.04 1.67 1.25 2jgwA13 ARG 441 HG3 -0.03 -0.03 0.14 -0.04 1.67 1.70 2jgwA13 ARG 441 HD2 -0.01 0.03 -0.02 -0.04 3.22 3.18 2jgwA13 ARG 441 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.10 2jgwA13 CYS 442 H -0.14 0.11 -0.10 -0.55 8.50 7.82 2jgwA13 CYS 442 HA -0.02 0.11 0.29 -0.75 4.58 4.21 2jgwA13 CYS 442 HB2 -0.20 -0.02 -0.00 -0.04 2.97 2.70 2jgwA13 CYS 442 HB3 0.01 0.03 -0.13 -0.04 2.97 2.83 2jgwA13 ILE 443 H 0.02 0.36 0.42 -0.55 8.25 8.49 2jgwA13 ILE 443 HA 0.06 0.04 0.61 -0.75 4.18 4.14 2jgwA13 ILE 443 HB 0.02 0.03 0.07 -0.04 1.89 1.97 2jgwA13 ILE 443 HG12 0.01 0.06 0.25 -0.04 1.49 1.77 2jgwA13 ILE 443 HG13 0.02 -0.05 -0.07 -0.04 1.21 1.08 2jgwA13 ILE 443 HG23 0.00 0.03 0.07 -0.04 0.93 0.99 2jgwA13 ILE 443 HD13 0.00 -0.00 -0.01 -0.04 0.88 0.83 2jgwA13 ARG 444 H 0.08 0.12 0.19 -0.55 8.46 8.29 2jgwA13 ARG 444 HA -0.18 0.12 0.80 -0.75 4.34 4.33 2jgwA13 ARG 444 HB2 0.09 -0.00 0.09 -0.04 1.90 2.03 2jgwA13 ARG 444 HB3 -0.02 -0.01 0.17 -0.04 1.80 1.90 2jgwA13 ARG 444 HG2 -0.19 0.12 -0.20 -0.04 1.67 1.36 2jgwA13 ARG 444 HG3 -0.64 0.02 0.06 -0.04 1.67 1.07 2jgwA13 ARG 444 HD2 -0.14 -0.03 -0.01 -0.04 3.22 2.99 2jgwA13 ARG 444 HD3 -0.06 -0.02 -0.01 -0.04 3.22 3.09 2jgwA13 VAL 445 H -0.17 0.62 0.43 -0.55 8.24 8.57 2jgwA13 VAL 445 HA -0.05 0.19 0.86 -0.75 4.13 4.37 2jgwA13 VAL 445 HB -0.03 0.01 -0.11 -0.04 2.12 1.95 2jgwA13 VAL 445 HG13 -0.05 0.01 -0.29 -0.04 0.97 0.59 2jgwA13 VAL 445 HG23 -0.02 -0.01 0.02 -0.04 0.95 0.90 2jgwA13 LYS 446 H -0.21 0.30 0.16 -0.55 8.42 8.11 2jgwA13 LYS 446 HA -0.08 0.23 0.66 -0.75 4.32 4.38 2jgwA13 LYS 446 HB2 -0.13 -0.07 0.13 -0.04 1.87 1.76 2jgwA13 LYS 446 HB3 -0.08 0.01 0.08 -0.04 1.79 1.76 2jgwA13 LYS 446 HG2 -0.06 0.03 -0.33 -0.04 1.46 1.07 2jgwA13 LYS 446 HG3 -0.04 -0.04 -0.04 -0.04 1.46 1.30 2jgwA13 LYS 446 HD2 -0.04 -0.04 0.04 -0.04 1.69 1.61 2jgwA13 LYS 446 HD3 -0.05 0.11 0.16 -0.04 1.68 1.86 2jgwA13 LYS 446 HE2 -0.03 0.05 -0.00 -0.04 2.99 2.97 2jgwA13 LYS 446 HE3 -0.02 -0.05 -0.01 -0.04 2.99 2.87