============================================================================= 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 5.360 8.032 -4.836 -99.200 -91.000 PHE 6 1.000 0.782 4.624 0.647 -99.200 -91.000 TYR 8 0.840 -4.832 9.806 -5.083 -99.200 -91.000 TYR 13 0.840 -10.276 6.436 4.472 -99.200 -91.000 HIS 17 0.900 -0.319 10.754 -3.113 -99.200 -91.000 PHE 21 1.000 6.863 4.891 4.450 -99.200 -91.000 HIS 32 0.900 -12.850 6.137 0.996 -99.200 -91.000 TYR 35 0.840 -14.070 0.390 -3.132 -99.200 -91.000 TRP 51 1.040 4.615 0.310 -2.056 -99.200 -91.000 TRP6 51 1.020 5.055 0.463 0.248 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jgwA12 LEU 386 H -0.01 0.11 0.11 -0.55 8.37 8.03 2jgwA12 LEU 386 HA -0.01 -0.04 0.18 -0.75 4.35 3.73 2jgwA12 LEU 386 HB2 -0.01 -0.01 0.01 -0.04 1.64 1.59 2jgwA12 LEU 386 HB3 -0.01 -0.01 0.00 -0.04 1.64 1.59 2jgwA12 LEU 386 HG -0.01 -0.00 0.04 -0.04 1.64 1.63 2jgwA12 LEU 386 HD13 -0.01 0.00 0.01 -0.04 0.93 0.89 2jgwA12 LEU 386 HD23 -0.01 -0.00 0.04 -0.04 0.89 0.88 2jgwA12 ARG 387 H -0.02 0.08 0.06 -0.55 8.46 8.02 2jgwA12 ARG 387 HA -0.03 0.09 0.59 -0.75 4.34 4.23 2jgwA12 ARG 387 HB2 -0.04 -0.07 0.29 -0.04 1.90 2.04 2jgwA12 ARG 387 HB3 -0.04 0.16 0.23 -0.04 1.80 2.11 2jgwA12 ARG 387 HG2 -0.02 -0.14 0.04 -0.04 1.67 1.52 2jgwA12 ARG 387 HG3 -0.02 0.00 0.11 -0.04 1.67 1.72 2jgwA12 ARG 387 HD2 -0.02 0.05 0.06 -0.04 3.22 3.26 2jgwA12 ARG 387 HD3 -0.01 -0.06 0.01 -0.04 3.22 3.12 2jgwA12 LYS 388 H -0.04 0.44 0.21 -0.55 8.42 8.49 2jgwA12 LYS 388 HA -0.09 0.03 0.34 -0.75 4.32 3.85 2jgwA12 LYS 388 HB2 -0.02 -0.02 -0.03 -0.04 1.87 1.76 2jgwA12 LYS 388 HB3 -0.02 0.19 -0.04 -0.04 1.79 1.89 2jgwA12 LYS 388 HG2 -0.02 -0.22 -0.03 -0.04 1.46 1.15 2jgwA12 LYS 388 HG3 -0.02 0.17 -0.05 -0.04 1.46 1.52 2jgwA12 LYS 388 HD2 -0.00 0.02 -0.07 -0.04 1.69 1.60 2jgwA12 LYS 388 HD3 0.00 0.01 -0.25 -0.04 1.68 1.40 2jgwA12 LYS 388 HE2 0.00 -0.08 -0.02 -0.04 2.99 2.85 2jgwA12 LYS 388 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.95 2jgwA12 CYS 389 H -0.14 0.71 0.16 -0.55 8.50 8.68 2jgwA12 CYS 389 HA -0.21 0.14 0.95 -0.75 4.58 4.70 2jgwA12 CYS 389 HB2 -1.25 0.01 0.02 -0.04 2.97 1.71 2jgwA12 CYS 389 HB3 -1.75 -0.00 -0.07 -0.04 2.97 1.11 2jgwA12 TYR 390 H 0.16 0.16 0.11 -0.55 8.29 8.16 2jgwA12 TYR 390 HA 0.21 0.12 0.77 -0.75 4.56 4.91 2jgwA12 TYR 390 HB2 0.08 0.00 -0.00 -0.04 3.06 3.09 2jgwA12 TYR 390 HB3 0.11 -0.03 0.08 -0.04 2.98 3.11 2jgwA12 TYR 390 HD2 0.12 -0.02 -0.22 -0.04 7.15 6.98 2jgwA12 TYR 390 HE2 0.07 -0.04 -0.08 -0.04 6.85 6.77 2jgwA12 PHE 391 H 0.08 0.55 0.23 -0.55 8.34 8.65 2jgwA12 PHE 391 HA 0.32 0.08 0.61 -0.75 4.62 4.87 2jgwA12 PHE 391 HB2 0.38 0.03 0.14 -0.04 3.15 3.65 2jgwA12 PHE 391 HB3 -0.02 0.02 0.26 -0.04 3.06 3.28 2jgwA12 PHE 391 HD2 -0.11 -0.01 -0.21 -0.04 7.28 6.91 2jgwA12 PHE 391 HE2 -0.25 -0.06 -0.09 -0.04 7.38 6.94 2jgwA12 PHE 391 HZ -0.17 -0.02 -0.05 -0.04 7.32 7.04 2jgwA12 PRO 392 HA 0.17 0.09 0.33 -0.51 4.44 4.52 2jgwA12 PRO 392 HB2 -0.01 -0.01 0.06 -0.04 2.28 2.28 2jgwA12 PRO 392 HB3 0.13 0.05 0.07 -0.04 2.02 2.23 2jgwA12 PRO 392 HG2 -0.43 0.07 -0.06 -0.04 2.03 1.57 2jgwA12 PRO 392 HG3 -0.11 0.05 0.05 -0.04 2.03 1.98 2jgwA12 PRO 392 HD2 -1.16 0.00 0.16 -0.04 3.68 2.64 2jgwA12 PRO 392 HD3 0.04 0.35 0.33 -0.04 3.65 4.33 2jgwA12 TYR 393 H 0.15 0.18 0.09 -0.55 8.29 8.16 2jgwA12 TYR 393 HA -0.26 0.15 0.94 -0.75 4.56 4.63 2jgwA12 TYR 393 HB2 -0.39 0.02 -0.03 -0.04 3.06 2.62 2jgwA12 TYR 393 HB3 -0.05 -0.01 0.13 -0.04 2.98 3.00 2jgwA12 TYR 393 HD2 -0.54 -0.04 -0.08 -0.04 7.15 6.44 2jgwA12 TYR 393 HE2 -0.10 -0.01 -0.05 -0.04 6.85 6.65 2jgwA12 LEU 394 H -0.41 0.18 0.03 -0.55 8.37 7.61 2jgwA12 LEU 394 HA -0.24 0.15 0.71 -0.75 4.35 4.21 2jgwA12 LEU 394 HB2 -0.27 0.01 -0.01 -0.04 1.64 1.33 2jgwA12 LEU 394 HB3 -0.23 -0.09 -0.06 -0.04 1.64 1.21 2jgwA12 LEU 394 HG -0.22 0.21 -0.22 -0.04 1.64 1.37 2jgwA12 LEU 394 HD13 -0.35 -0.03 -0.26 -0.04 0.93 0.26 2jgwA12 LEU 394 HD23 -0.15 -0.07 -0.29 -0.04 0.89 0.33 2jgwA12 GLU 395 H -0.19 0.19 0.17 -0.55 8.60 8.22 2jgwA12 GLU 395 HA -0.15 0.10 0.25 -0.75 4.29 3.73 2jgwA12 GLU 395 HB2 -0.05 0.04 0.13 -0.04 2.09 2.17 2jgwA12 GLU 395 HB3 -0.12 -0.02 0.07 -0.04 1.99 1.88 2jgwA12 GLU 395 HG2 -0.04 -0.00 -0.00 -0.04 2.34 2.26 2jgwA12 GLU 395 HG3 -0.08 0.02 -0.07 -0.04 2.34 2.17 2jgwA12 ASN 396 H -0.27 -0.03 -0.33 -0.55 8.53 7.36 2jgwA12 ASN 396 HA -0.24 0.27 0.84 -0.75 4.76 4.86 2jgwA12 ASN 396 HB2 -0.62 -0.01 0.15 -0.04 2.88 2.36 2jgwA12 ASN 396 HB3 -0.37 0.06 -0.11 -0.04 2.79 2.34 2jgwA12 ASN 396 HD21 -0.42 0.02 -0.07 -0.04 7.03 6.53 2jgwA12 ASN 396 HD22 -0.28 0.04 -0.03 -0.04 7.74 7.43 2jgwA12 GLY 397 H -0.29 0.32 -0.22 -0.55 8.43 7.69 2jgwA12 GLY 397 HA2 -0.19 -0.04 0.19 -0.51 4.01 3.46 2jgwA12 GLY 397 HA3 -0.28 0.10 1.02 -0.51 4.01 4.34 2jgwA12 TYR 398 H -0.10 0.66 0.33 -0.55 8.29 8.62 2jgwA12 TYR 398 HA -0.09 0.12 0.69 -0.75 4.56 4.52 2jgwA12 TYR 398 HB2 -0.11 0.13 0.31 -0.04 3.06 3.35 2jgwA12 TYR 398 HB3 -0.08 -0.04 0.04 -0.04 2.98 2.86 2jgwA12 TYR 398 HD2 -0.15 0.07 -0.20 -0.04 7.15 6.82 2jgwA12 TYR 398 HE2 -0.17 0.06 -0.12 -0.04 6.85 6.58 2jgwA12 ASN 399 H 0.00 0.34 0.10 -0.55 8.53 8.43 2jgwA12 ASN 399 HA 0.27 0.06 0.58 -0.75 4.76 4.91 2jgwA12 ASN 399 HB2 0.14 0.05 0.26 -0.04 2.88 3.28 2jgwA12 ASN 399 HB3 0.37 0.03 0.12 -0.04 2.79 3.26 2jgwA12 ASN 399 HD21 -0.16 0.00 0.14 -0.04 7.03 6.97 2jgwA12 ASN 399 HD22 -0.75 0.25 0.10 -0.04 7.74 7.30 2jgwA12 GLN 400 H -0.02 0.42 0.23 -0.55 8.47 8.55 2jgwA12 GLN 400 HA -0.02 0.09 0.34 -0.75 4.36 4.02 2jgwA12 GLN 400 HB2 -0.15 0.01 0.10 -0.04 2.15 2.06 2jgwA12 GLN 400 HB3 -0.07 0.00 0.11 -0.04 2.02 2.02 2jgwA12 GLN 400 HG2 -0.03 -0.02 0.02 -0.04 2.40 2.32 2jgwA12 GLN 400 HG3 -0.02 0.16 0.17 -0.04 2.39 2.66 2jgwA12 GLN 400 HE21 -0.05 0.10 0.17 -0.04 6.97 7.15 2jgwA12 GLN 400 HE22 -0.06 -0.05 0.05 -0.04 7.69 7.59 2jgwA12 ASN 401 H -0.50 0.01 -0.39 -0.55 8.53 7.11 2jgwA12 ASN 401 HA -0.11 0.27 0.83 -0.75 4.76 5.00 2jgwA12 ASN 401 HB2 -0.82 -0.03 0.01 -0.04 2.88 2.01 2jgwA12 ASN 401 HB3 -0.05 -0.02 0.15 -0.04 2.79 2.83 2jgwA12 ASN 401 HD21 -0.09 -0.02 -0.06 -0.04 7.03 6.82 2jgwA12 ASN 401 HD22 0.04 0.01 -0.05 -0.04 7.74 7.70 2jgwA12 HIS 402 H 0.11 0.32 -0.23 -0.55 8.41 8.06 2jgwA12 HIS 402 HA 0.34 0.16 0.44 -0.75 4.63 4.82 2jgwA12 HIS 402 HB2 0.25 -0.05 0.13 -0.04 3.26 3.56 2jgwA12 HIS 402 HB3 0.15 0.02 0.11 -0.04 3.20 3.44 2jgwA12 HIS 402 HD2 0.18 0.26 -0.23 -0.04 6.97 7.15 2jgwA12 HIS 402 HE1 -0.02 -0.01 -0.05 -0.04 7.75 7.62 2jgwA12 GLY 403 H -0.14 0.45 0.27 -0.55 8.43 8.47 2jgwA12 GLY 403 HA2 -0.09 0.14 0.67 -0.51 4.01 4.22 2jgwA12 GLY 403 HA3 0.14 -0.01 0.34 -0.51 4.01 3.97 2jgwA12 ARG 404 H -0.02 0.39 -0.34 -0.55 8.46 7.94 2jgwA12 ARG 404 HA -0.10 0.07 0.56 -0.75 4.34 4.11 2jgwA12 ARG 404 HB2 -0.14 0.17 0.13 -0.04 1.90 2.02 2jgwA12 ARG 404 HB3 -0.51 -0.03 -0.03 -0.04 1.80 1.19 2jgwA12 ARG 404 HG2 -0.12 -0.01 -0.06 -0.04 1.67 1.44 2jgwA12 ARG 404 HG3 -0.07 0.07 -0.25 -0.04 1.67 1.37 2jgwA12 ARG 404 HD2 -0.06 -0.08 0.06 -0.04 3.22 3.09 2jgwA12 ARG 404 HD3 -0.11 -0.03 -0.01 -0.04 3.22 3.04 2jgwA12 LYS 405 H -0.16 0.18 0.20 -0.55 8.42 8.08 2jgwA12 LYS 405 HA 0.10 0.17 1.01 -0.75 4.32 4.86 2jgwA12 LYS 405 HB2 -0.01 -0.02 0.12 -0.04 1.87 1.93 2jgwA12 LYS 405 HB3 0.05 0.01 -0.09 -0.04 1.79 1.72 2jgwA12 LYS 405 HG2 0.32 -0.04 -0.11 -0.04 1.46 1.58 2jgwA12 LYS 405 HG3 0.20 0.11 -0.18 -0.04 1.46 1.55 2jgwA12 LYS 405 HD2 0.04 -0.00 -0.01 -0.04 1.69 1.68 2jgwA12 LYS 405 HD3 0.05 -0.02 -0.07 -0.04 1.68 1.61 2jgwA12 LYS 405 HE2 0.00 -0.03 -0.06 -0.04 2.99 2.86 2jgwA12 LYS 405 HE3 0.07 0.08 -0.03 -0.04 2.99 3.07 2jgwA12 PHE 406 H 0.20 0.60 0.27 -0.55 8.34 8.85 2jgwA12 PHE 406 HA 0.03 0.12 0.94 -0.75 4.62 4.95 2jgwA12 PHE 406 HB2 0.03 0.06 0.08 -0.04 3.15 3.28 2jgwA12 PHE 406 HB3 0.04 -0.03 0.05 -0.04 3.06 3.07 2jgwA12 PHE 406 HD2 0.26 0.03 -0.04 -0.04 7.28 7.49 2jgwA12 PHE 406 HE2 0.04 0.01 -0.05 -0.04 7.38 7.34 2jgwA12 PHE 406 HZ -0.04 -0.00 -0.05 -0.04 7.32 7.19 2jgwA12 VAL 407 H 0.15 0.10 0.13 -0.55 8.24 8.07 2jgwA12 VAL 407 HA 0.01 0.05 0.38 -0.75 4.13 3.81 2jgwA12 VAL 407 HB 0.05 0.01 0.13 -0.04 2.12 2.26 2jgwA12 VAL 407 HG13 0.06 -0.00 -0.20 -0.04 0.97 0.79 2jgwA12 VAL 407 HG23 0.01 0.05 0.08 -0.04 0.95 1.05 2jgwA12 GLN 408 H -0.02 0.09 0.05 -0.55 8.47 8.04 2jgwA12 GLN 408 HA -0.11 0.13 0.84 -0.75 4.36 4.47 2jgwA12 GLN 408 HB2 -0.06 0.31 -0.14 -0.04 2.15 2.21 2jgwA12 GLN 408 HB3 -0.03 -0.12 0.03 -0.04 2.02 1.86 2jgwA12 GLN 408 HG2 -0.04 -0.04 -0.21 -0.04 2.40 2.07 2jgwA12 GLN 408 HG3 -0.07 0.24 -0.15 -0.04 2.39 2.36 2jgwA12 GLN 408 HE21 -0.02 -0.07 -0.02 -0.04 6.97 6.82 2jgwA12 GLN 408 HE22 -0.02 -0.01 -0.09 -0.04 7.69 7.53 2jgwA12 GLY 409 H -0.06 0.43 0.25 -0.55 8.43 8.51 2jgwA12 GLY 409 HA2 -0.00 0.17 0.88 -0.51 4.01 4.54 2jgwA12 GLY 409 HA3 -0.01 0.02 0.37 -0.51 4.01 3.88 2jgwA12 LYS 410 H -0.01 0.17 -0.26 -0.55 8.42 7.77 2jgwA12 LYS 410 HA 0.00 0.09 0.48 -0.75 4.32 4.14 2jgwA12 LYS 410 HB2 -0.10 0.07 0.03 -0.04 1.87 1.82 2jgwA12 LYS 410 HB3 0.01 -0.00 0.06 -0.04 1.79 1.82 2jgwA12 LYS 410 HG2 0.11 -0.08 -0.04 -0.04 1.46 1.40 2jgwA12 LYS 410 HG3 0.03 0.10 -0.12 -0.04 1.46 1.42 2jgwA12 LYS 410 HD2 -0.13 -0.10 0.11 -0.04 1.69 1.53 2jgwA12 LYS 410 HD3 0.02 -0.05 -0.39 -0.04 1.68 1.22 2jgwA12 LYS 410 HE2 -0.97 -0.09 -0.13 -0.04 2.99 1.75 2jgwA12 LYS 410 HE3 0.10 -0.04 -0.08 -0.04 2.99 2.94 2jgwA12 SER 411 H -0.02 0.24 0.23 -0.55 8.46 8.36 2jgwA12 SER 411 HA 0.15 0.16 0.76 -0.75 4.49 4.80 2jgwA12 SER 411 HB2 0.04 0.08 -0.13 -0.04 3.95 3.90 2jgwA12 SER 411 HB3 0.01 -0.00 -0.01 -0.04 3.93 3.88 2jgwA12 ILE 412 H 0.03 0.43 0.19 -0.55 8.25 8.36 2jgwA12 ILE 412 HA -0.09 0.07 0.63 -0.75 4.18 4.04 2jgwA12 ILE 412 HB -0.30 0.08 -0.10 -0.04 1.89 1.53 2jgwA12 ILE 412 HG12 -0.25 -0.04 -0.05 -0.04 1.49 1.12 2jgwA12 ILE 412 HG13 -0.12 0.18 -0.21 -0.04 1.21 1.01 2jgwA12 ILE 412 HG23 -0.12 -0.00 -0.08 -0.04 0.93 0.68 2jgwA12 ILE 412 HD13 -0.12 -0.04 0.12 -0.04 0.88 0.80 2jgwA12 ASP 413 H -0.06 0.15 0.16 -0.55 8.40 8.11 2jgwA12 ASP 413 HA -0.04 0.06 1.02 -0.75 4.63 4.93 2jgwA12 ASP 413 HB2 -0.03 0.13 0.01 -0.04 2.71 2.78 2jgwA12 ASP 413 HB3 -0.03 -0.06 0.04 -0.04 2.70 2.61 2jgwA12 VAL 414 H -0.03 0.58 0.28 -0.55 8.24 8.51 2jgwA12 VAL 414 HA 0.02 0.15 0.97 -0.75 4.13 4.52 2jgwA12 VAL 414 HB -0.06 -0.03 -0.05 -0.04 2.12 1.94 2jgwA12 VAL 414 HG13 -0.02 -0.01 -0.32 -0.04 0.97 0.58 2jgwA12 VAL 414 HG23 -0.00 0.00 -0.20 -0.04 0.95 0.71 2jgwA12 ALA 415 H 0.03 0.25 0.16 -0.55 8.40 8.29 2jgwA12 ALA 415 HA 0.03 0.18 1.02 -0.75 4.34 4.81 2jgwA12 ALA 415 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 2jgwA12 CYS 416 H 0.05 0.22 0.16 -0.55 8.50 8.39 2jgwA12 CYS 416 HA -0.10 -0.10 0.97 -0.75 4.58 4.59 2jgwA12 CYS 416 HB2 0.02 -0.10 -0.12 -0.04 2.97 2.73 2jgwA12 CYS 416 HB3 0.11 0.36 -0.01 -0.04 2.97 3.39 2jgwA12 HIS 417 H -0.04 0.30 0.23 -0.55 8.41 8.36 2jgwA12 HIS 417 HA 0.11 0.11 0.63 -0.75 4.63 4.73 2jgwA12 HIS 417 HB2 -0.14 0.06 0.13 -0.04 3.26 3.28 2jgwA12 HIS 417 HB3 0.03 0.04 0.10 -0.04 3.20 3.33 2jgwA12 HIS 417 HD2 -0.01 -0.01 0.02 -0.04 6.97 6.93 2jgwA12 HIS 417 HE1 -0.46 0.02 -0.24 -0.04 7.75 7.02 2jgwA12 PRO 418 HA 0.10 -0.00 0.36 -0.51 4.44 4.38 2jgwA12 PRO 418 HB2 0.09 0.04 0.16 -0.04 2.28 2.53 2jgwA12 PRO 418 HB3 0.06 0.02 0.10 -0.04 2.02 2.16 2jgwA12 PRO 418 HG2 0.12 0.04 0.11 -0.04 2.03 2.25 2jgwA12 PRO 418 HG3 0.12 0.04 0.12 -0.04 2.03 2.27 2jgwA12 PRO 418 HD2 0.24 0.11 0.18 -0.04 3.68 4.17 2jgwA12 PRO 418 HD3 0.26 0.12 0.24 -0.04 3.65 4.23 2jgwA12 GLY 419 H 0.04 0.14 0.25 -0.55 8.43 8.32 2jgwA12 GLY 419 HA2 -0.21 0.44 0.82 -0.51 4.01 4.56 2jgwA12 GLY 419 HA3 -0.10 -0.05 0.34 -0.51 4.01 3.69 2jgwA12 TYR 420 H 0.14 0.47 0.10 -0.55 8.29 8.45 2jgwA12 TYR 420 HA -0.01 0.20 0.99 -0.75 4.56 4.99 2jgwA12 TYR 420 HB2 -0.00 -0.03 -0.01 -0.04 3.06 2.98 2jgwA12 TYR 420 HB3 -0.02 0.05 -0.30 -0.04 2.98 2.67 2jgwA12 TYR 420 HD2 0.01 0.04 -0.48 -0.04 7.15 6.68 2jgwA12 TYR 420 HE2 -0.02 -0.00 -0.10 -0.04 6.85 6.69 2jgwA12 ALA 421 H 0.07 0.75 0.24 -0.55 8.40 8.92 2jgwA12 ALA 421 HA 0.03 0.09 0.63 -0.75 4.34 4.33 2jgwA12 ALA 421 HB3 0.01 0.03 -0.04 -0.04 1.41 1.38 2jgwA12 LEU 422 H -0.00 0.31 0.19 -0.55 8.37 8.33 2jgwA12 LEU 422 HA -0.01 0.28 0.53 -0.75 4.35 4.39 2jgwA12 LEU 422 HB2 -0.01 0.08 0.10 -0.04 1.64 1.76 2jgwA12 LEU 422 HB3 -0.01 0.03 0.01 -0.04 1.64 1.62 2jgwA12 LEU 422 HG -0.04 -0.03 -0.15 -0.04 1.64 1.38 2jgwA12 LEU 422 HD13 -0.04 -0.04 -0.44 -0.04 0.93 0.37 2jgwA12 LEU 422 HD23 -0.07 0.06 -0.18 -0.04 0.89 0.66 2jgwA12 PRO 423 HA 0.00 0.08 0.35 -0.51 4.44 4.36 2jgwA12 PRO 423 HB2 0.00 0.06 0.06 -0.04 2.28 2.36 2jgwA12 PRO 423 HB3 0.00 0.01 0.19 -0.04 2.02 2.18 2jgwA12 PRO 423 HG2 -0.00 0.11 0.17 -0.04 2.03 2.26 2jgwA12 PRO 423 HG3 -0.00 -0.00 0.20 -0.04 2.03 2.19 2jgwA12 PRO 423 HD2 -0.01 0.18 0.26 -0.04 3.68 4.07 2jgwA12 PRO 423 HD3 -0.01 0.39 0.44 -0.04 3.65 4.43 2jgwA12 LYS 424 H -0.00 -0.00 -0.95 -0.55 8.42 6.92 2jgwA12 LYS 424 HA 0.00 0.26 0.90 -0.75 4.32 4.73 2jgwA12 LYS 424 HB2 0.01 -0.06 0.03 -0.04 1.87 1.80 2jgwA12 LYS 424 HB3 0.01 0.01 0.16 -0.04 1.79 1.93 2jgwA12 LYS 424 HG2 0.01 -0.02 -0.28 -0.04 1.46 1.13 2jgwA12 LYS 424 HG3 0.01 0.00 -0.02 -0.04 1.46 1.41 2jgwA12 LYS 424 HD2 0.01 0.16 0.07 -0.04 1.69 1.88 2jgwA12 LYS 424 HD3 0.01 0.01 -0.04 -0.04 1.68 1.62 2jgwA12 LYS 424 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 2jgwA12 LYS 424 HE3 0.01 -0.03 0.00 -0.04 2.99 2.94 2jgwA12 ALA 425 H -0.00 0.38 -0.03 -0.55 8.40 8.21 2jgwA12 ALA 425 HA -0.00 0.06 0.32 -0.75 4.34 3.96 2jgwA12 ALA 425 HB3 -0.00 0.04 0.04 -0.04 1.41 1.45 2jgwA12 GLN 426 H -0.00 -0.04 -0.32 -0.55 8.47 7.57 2jgwA12 GLN 426 HA -0.00 0.21 0.77 -0.75 4.36 4.58 2jgwA12 GLN 426 HB2 -0.00 -0.06 -0.01 -0.04 2.15 2.04 2jgwA12 GLN 426 HB3 -0.00 -0.09 0.16 -0.04 2.02 2.05 2jgwA12 GLN 426 HG2 0.00 0.30 -0.19 -0.04 2.40 2.47 2jgwA12 GLN 426 HG3 0.01 -0.01 0.01 -0.04 2.39 2.36 2jgwA12 GLN 426 HE21 0.01 0.12 -0.02 -0.04 6.97 7.04 2jgwA12 GLN 426 HE22 0.01 -0.04 -0.00 -0.04 7.69 7.61 2jgwA12 THR 427 H -0.01 0.11 0.24 -0.55 8.28 8.07 2jgwA12 THR 427 HA -0.01 0.24 0.89 -0.75 4.39 4.75 2jgwA12 THR 427 HB -0.01 -0.01 0.14 -0.04 4.32 4.40 2jgwA12 THR 427 HG23 -0.00 0.02 -0.06 -0.04 1.22 1.14 2jgwA12 THR 428 H -0.01 0.01 0.19 -0.55 8.28 7.92 2jgwA12 THR 428 HA -0.03 0.18 1.05 -0.75 4.39 4.83 2jgwA12 THR 428 HB 0.01 0.03 -0.16 -0.04 4.32 4.15 2jgwA12 THR 428 HG23 -0.01 0.01 -0.30 -0.04 1.22 0.87 2jgwA12 VAL 429 H -0.05 0.90 0.34 -0.55 8.24 8.88 2jgwA12 VAL 429 HA 0.04 0.11 0.81 -0.75 4.13 4.34 2jgwA12 VAL 429 HB -0.13 0.06 -0.29 -0.04 2.12 1.72 2jgwA12 VAL 429 HG13 -0.46 -0.00 -0.08 -0.04 0.97 0.38 2jgwA12 VAL 429 HG23 -0.03 -0.03 -0.19 -0.04 0.95 0.65 2jgwA12 THR 430 H 0.24 0.13 0.21 -0.55 8.28 8.31 2jgwA12 THR 430 HA 0.47 0.26 1.09 -0.75 4.39 5.45 2jgwA12 THR 430 HB 0.11 0.41 0.13 -0.04 4.32 4.93 2jgwA12 THR 430 HG23 0.08 -0.03 -0.21 -0.04 1.22 1.02 2jgwA12 CYS 431 H 0.05 0.56 0.12 -0.55 8.50 8.68 2jgwA12 CYS 431 HA -0.27 0.06 0.37 -0.75 4.58 3.99 2jgwA12 CYS 431 HB2 -0.64 0.02 0.05 -0.04 2.97 2.36 2jgwA12 CYS 431 HB3 -0.18 -0.33 0.37 -0.04 2.97 2.78 2jgwA12 MET 432 H -0.01 0.60 0.20 -0.55 8.47 8.71 2jgwA12 MET 432 HA -0.01 0.16 0.77 -0.75 4.52 4.68 2jgwA12 MET 432 HB2 0.01 -0.06 0.17 -0.04 2.15 2.23 2jgwA12 MET 432 HB3 0.03 -0.01 0.07 -0.04 2.03 2.07 2jgwA12 MET 432 HG2 0.02 0.53 -0.15 -0.04 2.63 3.00 2jgwA12 MET 432 HG3 0.01 -0.38 -0.09 -0.04 2.56 2.05 2jgwA12 MET 432 HE3 0.03 0.03 -0.13 -0.04 2.10 1.98 2jgwA12 GLU 433 H -0.01 0.11 0.13 -0.55 8.60 8.29 2jgwA12 GLU 433 HA -0.02 0.11 0.40 -0.75 4.29 4.02 2jgwA12 GLU 433 HB2 -0.01 0.01 0.14 -0.04 2.09 2.19 2jgwA12 GLU 433 HB3 -0.00 -0.04 0.15 -0.04 1.99 2.06 2jgwA12 GLU 433 HG2 -0.01 0.03 -0.17 -0.04 2.34 2.16 2jgwA12 GLU 433 HG3 -0.01 -0.01 0.06 -0.04 2.34 2.34 2jgwA12 ASN 434 H -0.00 0.05 -0.08 -0.55 8.53 7.94 2jgwA12 ASN 434 HA -0.01 0.18 0.65 -0.75 4.76 4.83 2jgwA12 ASN 434 HB2 0.01 -0.05 0.05 -0.04 2.88 2.84 2jgwA12 ASN 434 HB3 0.01 0.03 0.07 -0.04 2.79 2.86 2jgwA12 ASN 434 HD21 0.02 0.00 0.03 -0.04 7.03 7.04 2jgwA12 ASN 434 HD22 0.02 -0.00 0.03 -0.04 7.74 7.74 2jgwA12 GLY 435 H -0.05 0.33 -0.91 -0.55 8.43 7.25 2jgwA12 GLY 435 HA2 -0.03 0.17 0.56 -0.51 4.01 4.20 2jgwA12 GLY 435 HA3 -0.17 0.11 0.14 -0.51 4.01 3.58 2jgwA12 TRP 436 H -0.07 0.13 0.09 -0.55 7.97 7.58 2jgwA12 TRP 436 HA 0.02 0.34 0.51 -0.75 4.62 4.73 2jgwA12 TRP 436 HB2 -0.01 0.04 0.15 -0.04 3.23 3.38 2jgwA12 TRP 436 HB3 -0.01 -0.16 -0.02 -0.04 3.23 2.99 2jgwA12 TRP 436 HD1 -0.01 0.02 0.06 -0.04 7.22 7.25 2jgwA12 TRP 436 HE1 0.02 0.51 -0.28 -0.04 10.20 10.41 2jgwA12 TRP 436 HE3 0.02 -0.07 -0.68 -0.04 7.59 6.82 2jgwA12 TRP 436 HZ2 0.43 0.05 -0.26 -0.04 7.44 7.62 2jgwA12 TRP 436 HZ3 -0.04 0.02 -0.16 -0.04 7.13 6.91 2jgwA12 TRP 436 HH2 -0.05 -0.01 -0.16 -0.04 7.19 6.93 2jgwA12 SER 437 H 0.23 0.63 0.44 -0.55 8.46 9.21 2jgwA12 SER 437 HA 0.09 0.10 0.21 -0.75 4.49 4.13 2jgwA12 SER 437 HB2 0.07 -0.05 0.10 -0.04 3.95 4.02 2jgwA12 SER 437 HB3 0.09 -0.06 0.18 -0.04 3.93 4.10 2jgwA12 PRO 438 HA 0.03 0.11 0.59 -0.51 4.44 4.66 2jgwA12 PRO 438 HB2 -0.00 0.00 -0.11 -0.04 2.28 2.13 2jgwA12 PRO 438 HB3 0.01 -0.01 0.09 -0.04 2.02 2.07 2jgwA12 PRO 438 HG2 0.05 0.11 0.30 -0.04 2.03 2.45 2jgwA12 PRO 438 HG3 0.04 0.07 0.09 -0.04 2.03 2.20 2jgwA12 PRO 438 HD2 0.17 -0.09 0.24 -0.04 3.68 3.97 2jgwA12 PRO 438 HD3 0.11 0.12 0.24 -0.04 3.65 4.07 2jgwA12 THR 439 H 0.15 -0.10 -0.67 -0.55 8.28 7.11 2jgwA12 THR 439 HA 0.12 0.00 0.22 -0.75 4.39 3.98 2jgwA12 THR 439 HB 0.02 0.19 0.21 -0.04 4.32 4.70 2jgwA12 THR 439 HG23 0.03 -0.03 -0.18 -0.04 1.22 1.00 2jgwA12 PRO 440 HA -0.29 0.01 0.25 -0.51 4.44 3.90 2jgwA12 PRO 440 HB2 -0.66 0.01 0.07 -0.04 2.28 1.66 2jgwA12 PRO 440 HB3 -0.72 0.01 -0.04 -0.04 2.02 1.23 2jgwA12 PRO 440 HG2 -1.31 0.09 0.05 -0.04 2.03 0.82 2jgwA12 PRO 440 HG3 -1.45 0.02 -0.04 -0.04 2.03 0.52 2jgwA12 PRO 440 HD2 -0.28 0.16 0.08 -0.04 3.68 3.61 2jgwA12 PRO 440 HD3 -0.46 0.01 0.09 -0.04 3.65 3.25 2jgwA12 ARG 441 H -0.12 0.33 0.07 -0.55 8.46 8.19 2jgwA12 ARG 441 HA -0.11 0.01 0.55 -0.75 4.34 4.04 2jgwA12 ARG 441 HB2 -0.04 -0.03 -0.03 -0.04 1.90 1.76 2jgwA12 ARG 441 HB3 -0.06 0.06 -0.24 -0.04 1.80 1.52 2jgwA12 ARG 441 HG2 -0.05 0.28 -0.24 -0.04 1.67 1.62 2jgwA12 ARG 441 HG3 -0.03 -0.07 0.19 -0.04 1.67 1.72 2jgwA12 ARG 441 HD2 -0.01 -0.07 0.01 -0.04 3.22 3.11 2jgwA12 ARG 441 HD3 -0.01 -0.04 -0.09 -0.04 3.22 3.04 2jgwA12 CYS 442 H -0.09 0.07 -0.12 -0.55 8.50 7.81 2jgwA12 CYS 442 HA 0.00 0.24 0.28 -0.75 4.58 4.35 2jgwA12 CYS 442 HB2 0.07 0.05 -0.35 -0.04 2.97 2.69 2jgwA12 CYS 442 HB3 -0.02 -0.01 -0.22 -0.04 2.97 2.67 2jgwA12 ILE 443 H 0.03 0.54 0.35 -0.55 8.25 8.62 2jgwA12 ILE 443 HA 0.11 0.08 0.67 -0.75 4.18 4.28 2jgwA12 ILE 443 HB 0.03 0.02 0.02 -0.04 1.89 1.92 2jgwA12 ILE 443 HG12 0.01 0.11 0.20 -0.04 1.49 1.78 2jgwA12 ILE 443 HG13 0.02 -0.00 -0.05 -0.04 1.21 1.14 2jgwA12 ILE 443 HG23 0.02 0.01 -0.03 -0.04 0.93 0.89 2jgwA12 ILE 443 HD13 0.01 -0.02 0.01 -0.04 0.88 0.84 2jgwA12 ARG 444 H 0.10 0.12 0.13 -0.55 8.46 8.26 2jgwA12 ARG 444 HA -0.38 0.14 0.55 -0.75 4.34 3.90 2jgwA12 ARG 444 HB2 0.08 0.01 0.08 -0.04 1.90 2.02 2jgwA12 ARG 444 HB3 -0.01 -0.01 0.18 -0.04 1.80 1.91 2jgwA12 ARG 444 HG2 -0.16 0.01 -0.35 -0.04 1.67 1.14 2jgwA12 ARG 444 HG3 -0.49 0.08 -0.06 -0.04 1.67 1.15 2jgwA12 ARG 444 HD2 -0.04 0.02 -0.03 -0.04 3.22 3.14 2jgwA12 ARG 444 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.13 2jgwA12 VAL 445 H -0.20 0.56 0.53 -0.55 8.24 8.58 2jgwA12 VAL 445 HA -0.06 0.10 0.66 -0.75 4.13 4.08 2jgwA12 VAL 445 HB -0.09 -0.01 0.01 -0.04 2.12 1.99 2jgwA12 VAL 445 HG13 -0.04 -0.01 -0.12 -0.04 0.97 0.76 2jgwA12 VAL 445 HG23 -0.02 0.02 -0.07 -0.04 0.95 0.84 2jgwA12 LYS 446 H -0.22 0.57 0.20 -0.55 8.42 8.42 2jgwA12 LYS 446 HA -0.09 0.24 0.61 -0.75 4.32 4.32 2jgwA12 LYS 446 HB2 -0.09 -0.06 0.07 -0.04 1.87 1.75 2jgwA12 LYS 446 HB3 -0.07 0.02 0.06 -0.04 1.79 1.75 2jgwA12 LYS 446 HG2 -0.05 0.11 -0.08 -0.04 1.46 1.40 2jgwA12 LYS 446 HG3 -0.06 -0.07 -0.37 -0.04 1.46 0.91 2jgwA12 LYS 446 HD2 -0.03 0.01 -0.06 -0.04 1.69 1.57 2jgwA12 LYS 446 HD3 -0.04 -0.04 -0.04 -0.04 1.68 1.52 2jgwA12 LYS 446 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 2jgwA12 LYS 446 HE3 -0.04 -0.00 -0.00 -0.04 2.99 2.91