============================================================================= 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 5.713 8.786 -4.772 -99.200 -91.000 PHE 6 1.000 6.116 5.143 0.269 -99.200 -91.000 TYR 8 0.840 -5.078 10.099 -4.441 -99.200 -91.000 TYR 13 0.840 -10.209 6.591 4.044 -99.200 -91.000 HIS 17 0.900 0.247 11.067 -2.754 -99.200 -91.000 PHE 21 1.000 6.571 4.629 4.336 -99.200 -91.000 HIS 32 0.900 -12.691 6.141 0.324 -99.200 -91.000 TYR 35 0.840 -13.651 0.826 -3.470 -99.200 -91.000 TRP 51 1.040 4.214 0.155 -2.109 -99.200 -91.000 TRP6 51 1.020 4.793 0.138 0.174 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jgwA16 LEU 386 H -0.00 0.07 0.04 -0.55 8.37 7.93 2jgwA16 LEU 386 HA -0.01 -0.01 0.22 -0.75 4.35 3.79 2jgwA16 LEU 386 HB2 -0.01 -0.10 0.14 -0.04 1.64 1.63 2jgwA16 LEU 386 HB3 -0.01 0.03 0.00 -0.04 1.64 1.62 2jgwA16 LEU 386 HG -0.00 -0.00 0.05 -0.04 1.64 1.64 2jgwA16 LEU 386 HD13 -0.00 0.00 0.02 -0.04 0.93 0.91 2jgwA16 LEU 386 HD23 -0.01 0.00 0.03 -0.04 0.89 0.87 2jgwA16 ARG 387 H -0.01 0.08 0.07 -0.55 8.46 8.05 2jgwA16 ARG 387 HA -0.03 0.17 0.67 -0.75 4.34 4.40 2jgwA16 ARG 387 HB2 -0.02 -0.09 0.29 -0.04 1.90 2.04 2jgwA16 ARG 387 HB3 -0.04 0.16 0.19 -0.04 1.80 2.08 2jgwA16 ARG 387 HG2 -0.01 -0.14 0.01 -0.04 1.67 1.49 2jgwA16 ARG 387 HG3 -0.02 0.00 0.13 -0.04 1.67 1.74 2jgwA16 ARG 387 HD2 -0.02 -0.07 0.02 -0.04 3.22 3.12 2jgwA16 ARG 387 HD3 -0.02 0.19 0.14 -0.04 3.22 3.49 2jgwA16 LYS 388 H -0.03 0.36 0.11 -0.55 8.42 8.31 2jgwA16 LYS 388 HA -0.01 0.16 0.90 -0.75 4.32 4.62 2jgwA16 LYS 388 HB2 -0.02 0.01 0.00 -0.04 1.87 1.82 2jgwA16 LYS 388 HB3 0.01 0.02 -0.09 -0.04 1.79 1.69 2jgwA16 LYS 388 HG2 0.01 0.01 -0.19 -0.04 1.46 1.25 2jgwA16 LYS 388 HG3 0.02 -0.11 -0.23 -0.04 1.46 1.10 2jgwA16 LYS 388 HD2 0.00 -0.02 -0.13 -0.04 1.69 1.49 2jgwA16 LYS 388 HD3 -0.01 0.05 -0.30 -0.04 1.68 1.37 2jgwA16 LYS 388 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.92 2jgwA16 LYS 388 HE3 -0.01 -0.03 -0.05 -0.04 2.99 2.86 2jgwA16 CYS 389 H 0.01 0.63 0.28 -0.55 8.50 8.87 2jgwA16 CYS 389 HA -0.17 0.17 0.81 -0.75 4.58 4.64 2jgwA16 CYS 389 HB2 -0.26 0.03 0.02 -0.04 2.97 2.71 2jgwA16 CYS 389 HB3 -0.60 0.00 -0.04 -0.04 2.97 2.28 2jgwA16 TYR 390 H -0.14 0.18 0.14 -0.55 8.29 7.92 2jgwA16 TYR 390 HA -1.29 0.27 0.81 -0.75 4.56 3.59 2jgwA16 TYR 390 HB2 -0.29 0.07 -0.03 -0.04 3.06 2.77 2jgwA16 TYR 390 HB3 -0.17 -0.03 0.08 -0.04 2.98 2.81 2jgwA16 TYR 390 HD2 -0.16 0.08 -0.15 -0.04 7.15 6.88 2jgwA16 TYR 390 HE2 -0.06 0.01 -0.07 -0.04 6.85 6.69 2jgwA16 PHE 391 H -1.75 0.22 0.07 -0.55 8.34 6.33 2jgwA16 PHE 391 HA 0.51 0.14 0.34 -0.75 4.62 4.85 2jgwA16 PHE 391 HB2 -0.02 -0.01 0.24 -0.04 3.15 3.32 2jgwA16 PHE 391 HB3 0.27 0.01 -0.07 -0.04 3.06 3.23 2jgwA16 PHE 391 HD2 0.49 0.08 -0.21 -0.04 7.28 7.60 2jgwA16 PHE 391 HE2 -0.42 -0.10 -0.51 -0.04 7.38 6.31 2jgwA16 PHE 391 HZ -0.05 -0.65 0.07 -0.04 7.32 6.64 2jgwA16 PRO 392 HA 0.29 0.00 0.38 -0.51 4.44 4.60 2jgwA16 PRO 392 HB2 0.17 0.08 -0.09 -0.04 2.28 2.40 2jgwA16 PRO 392 HB3 0.25 0.04 0.06 -0.04 2.02 2.32 2jgwA16 PRO 392 HG2 0.13 0.05 0.09 -0.04 2.03 2.26 2jgwA16 PRO 392 HG3 0.27 0.05 0.09 -0.04 2.03 2.40 2jgwA16 PRO 392 HD2 0.33 0.02 0.18 -0.04 3.68 4.18 2jgwA16 PRO 392 HD3 0.54 0.43 0.43 -0.04 3.65 5.00 2jgwA16 TYR 393 H 0.37 0.13 0.18 -0.55 8.29 8.41 2jgwA16 TYR 393 HA -0.14 -0.01 0.47 -0.75 4.56 4.13 2jgwA16 TYR 393 HB2 -0.83 0.00 0.15 -0.04 3.06 2.34 2jgwA16 TYR 393 HB3 -0.10 -0.02 0.15 -0.04 2.98 2.98 2jgwA16 TYR 393 HD2 -0.27 -0.06 -0.07 -0.04 7.15 6.71 2jgwA16 TYR 393 HE2 -0.09 -0.03 -0.03 -0.04 6.85 6.66 2jgwA16 LEU 394 H -0.25 0.12 0.20 -0.55 8.37 7.90 2jgwA16 LEU 394 HA -0.16 0.11 0.68 -0.75 4.35 4.23 2jgwA16 LEU 394 HB2 -0.27 -0.03 0.00 -0.04 1.64 1.31 2jgwA16 LEU 394 HB3 -0.23 -0.15 -0.06 -0.04 1.64 1.16 2jgwA16 LEU 394 HG -0.10 0.12 0.04 -0.04 1.64 1.66 2jgwA16 LEU 394 HD13 -0.12 0.09 0.01 -0.04 0.93 0.87 2jgwA16 LEU 394 HD23 -0.13 -0.03 -0.20 -0.04 0.89 0.49 2jgwA16 GLU 395 H -0.17 0.17 0.15 -0.55 8.60 8.21 2jgwA16 GLU 395 HA -0.23 0.15 0.33 -0.75 4.29 3.79 2jgwA16 GLU 395 HB2 -0.07 -0.01 0.05 -0.04 2.09 2.02 2jgwA16 GLU 395 HB3 -0.01 0.03 0.08 -0.04 1.99 2.05 2jgwA16 GLU 395 HG2 0.12 0.03 -0.01 -0.04 2.34 2.45 2jgwA16 GLU 395 HG3 -0.00 0.02 0.09 -0.04 2.34 2.41 2jgwA16 ASN 396 H -0.26 -0.01 -0.19 -0.55 8.53 7.52 2jgwA16 ASN 396 HA -0.26 0.27 0.87 -0.75 4.76 4.88 2jgwA16 ASN 396 HB2 -0.50 0.01 0.02 -0.04 2.88 2.38 2jgwA16 ASN 396 HB3 -1.35 0.00 0.14 -0.04 2.79 1.54 2jgwA16 ASN 396 HD21 -0.06 0.03 -0.03 -0.04 7.03 6.93 2jgwA16 ASN 396 HD22 0.00 0.01 -0.05 -0.04 7.74 7.66 2jgwA16 GLY 397 H -0.35 0.25 -0.37 -0.55 8.43 7.42 2jgwA16 GLY 397 HA2 -0.28 0.04 0.28 -0.51 4.01 3.54 2jgwA16 GLY 397 HA3 -0.52 0.02 0.98 -0.51 4.01 3.97 2jgwA16 TYR 398 H -0.13 0.95 0.29 -0.55 8.29 8.84 2jgwA16 TYR 398 HA -0.16 0.16 0.86 -0.75 4.56 4.66 2jgwA16 TYR 398 HB2 -0.15 -0.03 0.10 -0.04 3.06 2.94 2jgwA16 TYR 398 HB3 -0.10 -0.00 -0.05 -0.04 2.98 2.78 2jgwA16 TYR 398 HD2 -0.17 -0.03 -0.35 -0.04 7.15 6.57 2jgwA16 TYR 398 HE2 -0.13 0.09 -0.26 -0.04 6.85 6.51 2jgwA16 ASN 399 H -0.03 0.28 0.04 -0.55 8.53 8.27 2jgwA16 ASN 399 HA 0.00 0.15 0.82 -0.75 4.76 4.98 2jgwA16 ASN 399 HB2 0.09 0.06 0.22 -0.04 2.88 3.21 2jgwA16 ASN 399 HB3 0.14 -0.03 0.00 -0.04 2.79 2.86 2jgwA16 ASN 399 HD21 -0.31 0.04 0.06 -0.04 7.03 6.78 2jgwA16 ASN 399 HD22 -0.78 0.30 0.05 -0.04 7.74 7.27 2jgwA16 GLN 400 H 0.03 0.37 0.01 -0.55 8.47 8.34 2jgwA16 GLN 400 HA 0.06 0.12 0.46 -0.75 4.36 4.25 2jgwA16 GLN 400 HB2 0.02 0.03 0.09 -0.04 2.15 2.24 2jgwA16 GLN 400 HB3 0.01 0.01 0.07 -0.04 2.02 2.07 2jgwA16 GLN 400 HG2 -0.01 0.02 0.15 -0.04 2.40 2.52 2jgwA16 GLN 400 HG3 0.02 0.01 -0.10 -0.04 2.39 2.28 2jgwA16 GLN 400 HE21 -0.07 0.23 0.15 -0.04 6.97 7.23 2jgwA16 GLN 400 HE22 -0.07 -0.07 0.06 -0.04 7.69 7.57 2jgwA16 ASN 401 H 0.10 0.00 -0.40 -0.55 8.53 7.68 2jgwA16 ASN 401 HA 0.14 0.29 0.80 -0.75 4.76 5.24 2jgwA16 ASN 401 HB2 0.16 -0.03 -0.01 -0.04 2.88 2.96 2jgwA16 ASN 401 HB3 0.31 -0.03 0.09 -0.04 2.79 3.13 2jgwA16 ASN 401 HD21 -0.01 -0.02 -0.04 -0.04 7.03 6.92 2jgwA16 ASN 401 HD22 0.06 0.02 -0.05 -0.04 7.74 7.73 2jgwA16 HIS 402 H 0.22 0.29 -0.30 -0.55 8.41 8.07 2jgwA16 HIS 402 HA 0.10 0.13 0.54 -0.75 4.63 4.64 2jgwA16 HIS 402 HB2 0.14 -0.08 0.07 -0.04 3.26 3.36 2jgwA16 HIS 402 HB3 0.11 0.07 0.08 -0.04 3.20 3.42 2jgwA16 HIS 402 HD2 0.08 0.20 0.17 -0.04 6.97 7.37 2jgwA16 HIS 402 HE1 0.04 0.01 -0.01 -0.04 7.75 7.74 2jgwA16 GLY 403 H -0.56 0.35 0.27 -0.55 8.43 7.94 2jgwA16 GLY 403 HA2 -0.29 0.07 0.35 -0.51 4.01 3.64 2jgwA16 GLY 403 HA3 -0.30 0.00 0.34 -0.51 4.01 3.55 2jgwA16 ARG 404 H -0.06 0.02 -0.16 -0.55 8.46 7.71 2jgwA16 ARG 404 HA -0.03 0.20 0.67 -0.75 4.34 4.43 2jgwA16 ARG 404 HB2 0.30 0.03 -0.05 -0.04 1.90 2.14 2jgwA16 ARG 404 HB3 -0.24 -0.06 0.05 -0.04 1.80 1.52 2jgwA16 ARG 404 HG2 0.01 0.07 -0.31 -0.04 1.67 1.40 2jgwA16 ARG 404 HG3 0.11 0.05 -0.69 -0.04 1.67 1.10 2jgwA16 ARG 404 HD2 0.10 -0.07 -0.00 -0.04 3.22 3.21 2jgwA16 ARG 404 HD3 -0.04 -0.02 -0.03 -0.04 3.22 3.09 2jgwA16 LYS 405 H -0.10 0.20 0.12 -0.55 8.42 8.08 2jgwA16 LYS 405 HA -0.16 0.36 0.63 -0.75 4.32 4.40 2jgwA16 LYS 405 HB2 -0.03 -0.05 0.07 -0.04 1.87 1.81 2jgwA16 LYS 405 HB3 -0.02 -0.02 -0.03 -0.04 1.79 1.68 2jgwA16 LYS 405 HG2 -0.09 0.11 0.04 -0.04 1.46 1.47 2jgwA16 LYS 405 HG3 -0.05 -0.00 -0.47 -0.04 1.46 0.90 2jgwA16 LYS 405 HD2 -0.03 -0.04 -0.07 -0.04 1.69 1.52 2jgwA16 LYS 405 HD3 -0.04 -0.02 -0.07 -0.04 1.68 1.51 2jgwA16 LYS 405 HE2 -0.03 0.01 -0.08 -0.04 2.99 2.85 2jgwA16 LYS 405 HE3 -0.05 -0.03 -0.05 -0.04 2.99 2.82 2jgwA16 PHE 406 H 0.67 0.41 0.16 -0.55 8.34 9.03 2jgwA16 PHE 406 HA 0.11 0.16 0.93 -0.75 4.62 5.06 2jgwA16 PHE 406 HB2 0.01 -0.06 0.00 -0.04 3.15 3.06 2jgwA16 PHE 406 HB3 -0.00 0.06 -0.01 -0.04 3.06 3.06 2jgwA16 PHE 406 HD2 -0.99 -0.01 -0.07 -0.04 7.28 6.17 2jgwA16 PHE 406 HE2 -0.44 0.02 -0.05 -0.04 7.38 6.87 2jgwA16 PHE 406 HZ -0.12 0.00 -0.04 -0.04 7.32 7.11 2jgwA16 VAL 407 H 0.18 0.14 0.14 -0.55 8.24 8.14 2jgwA16 VAL 407 HA 0.05 0.06 0.43 -0.75 4.13 3.91 2jgwA16 VAL 407 HB 0.05 0.00 0.07 -0.04 2.12 2.20 2jgwA16 VAL 407 HG13 0.06 0.01 -0.04 -0.04 0.97 0.96 2jgwA16 VAL 407 HG23 0.02 0.05 -0.01 -0.04 0.95 0.96 2jgwA16 GLN 408 H 0.00 0.15 0.13 -0.55 8.47 8.20 2jgwA16 GLN 408 HA -0.04 0.08 0.54 -0.75 4.36 4.19 2jgwA16 GLN 408 HB2 -0.03 0.28 0.28 -0.04 2.15 2.64 2jgwA16 GLN 408 HB3 -0.01 -0.18 0.17 -0.04 2.02 1.97 2jgwA16 GLN 408 HG2 -0.01 -0.05 -0.25 -0.04 2.40 2.05 2jgwA16 GLN 408 HG3 -0.02 0.30 -0.13 -0.04 2.39 2.49 2jgwA16 GLN 408 HE21 -0.02 0.38 0.13 -0.04 6.97 7.42 2jgwA16 GLN 408 HE22 -0.01 -0.09 0.09 -0.04 7.69 7.63 2jgwA16 GLY 409 H -0.01 0.63 0.37 -0.55 8.43 8.87 2jgwA16 GLY 409 HA2 0.01 0.16 0.89 -0.51 4.01 4.57 2jgwA16 GLY 409 HA3 0.01 -0.03 0.37 -0.51 4.01 3.85 2jgwA16 LYS 410 H 0.01 0.48 0.04 -0.55 8.42 8.39 2jgwA16 LYS 410 HA -0.01 0.08 0.59 -0.75 4.32 4.24 2jgwA16 LYS 410 HB2 0.04 0.14 0.10 -0.04 1.87 2.12 2jgwA16 LYS 410 HB3 -0.11 0.06 0.03 -0.04 1.79 1.74 2jgwA16 LYS 410 HG2 0.00 0.00 0.03 -0.04 1.46 1.46 2jgwA16 LYS 410 HG3 0.05 0.03 -0.01 -0.04 1.46 1.49 2jgwA16 LYS 410 HD2 0.22 -0.14 0.09 -0.04 1.69 1.82 2jgwA16 LYS 410 HD3 -0.01 0.05 0.06 -0.04 1.68 1.74 2jgwA16 LYS 410 HE2 0.12 0.01 0.04 -0.04 2.99 3.12 2jgwA16 LYS 410 HE3 0.04 0.01 0.03 -0.04 2.99 3.03 2jgwA16 SER 411 H -0.05 0.17 0.24 -0.55 8.46 8.27 2jgwA16 SER 411 HA 0.14 0.21 1.04 -0.75 4.49 5.14 2jgwA16 SER 411 HB2 0.02 0.03 -0.09 -0.04 3.95 3.87 2jgwA16 SER 411 HB3 -0.03 0.00 0.02 -0.04 3.93 3.88 2jgwA16 ILE 412 H -0.10 0.44 0.28 -0.55 8.25 8.32 2jgwA16 ILE 412 HA -0.21 0.06 0.53 -0.75 4.18 3.80 2jgwA16 ILE 412 HB -0.52 0.10 -0.09 -0.04 1.89 1.33 2jgwA16 ILE 412 HG12 -0.24 -0.06 -0.05 -0.04 1.49 1.10 2jgwA16 ILE 412 HG13 -0.23 0.20 -0.20 -0.04 1.21 0.95 2jgwA16 ILE 412 HG23 -0.56 -0.00 -0.12 -0.04 0.93 0.20 2jgwA16 ILE 412 HD13 -0.19 -0.05 0.11 -0.04 0.88 0.71 2jgwA16 ASP 413 H -0.14 0.14 0.14 -0.55 8.40 7.99 2jgwA16 ASP 413 HA -0.12 0.21 1.02 -0.75 4.63 4.99 2jgwA16 ASP 413 HB2 -0.08 0.10 0.00 -0.04 2.71 2.69 2jgwA16 ASP 413 HB3 -0.08 -0.04 0.07 -0.04 2.70 2.62 2jgwA16 VAL 414 H -0.13 0.69 0.27 -0.55 8.24 8.52 2jgwA16 VAL 414 HA -0.13 0.08 0.82 -0.75 4.13 4.14 2jgwA16 VAL 414 HB -0.13 -0.01 -0.06 -0.04 2.12 1.89 2jgwA16 VAL 414 HG13 -0.12 -0.01 -0.29 -0.04 0.97 0.51 2jgwA16 VAL 414 HG23 -0.29 -0.00 -0.19 -0.04 0.95 0.43 2jgwA16 ALA 415 H -0.05 0.22 0.23 -0.55 8.40 8.26 2jgwA16 ALA 415 HA -0.02 0.19 0.92 -0.75 4.34 4.68 2jgwA16 ALA 415 HB3 -0.04 0.02 0.10 -0.04 1.41 1.44 2jgwA16 CYS 416 H 0.06 0.29 0.22 -0.55 8.50 8.52 2jgwA16 CYS 416 HA -0.18 -0.09 0.93 -0.75 4.58 4.49 2jgwA16 CYS 416 HB2 0.02 0.10 -0.11 -0.04 2.97 2.95 2jgwA16 CYS 416 HB3 0.01 0.11 0.03 -0.04 2.97 3.09 2jgwA16 HIS 417 H -0.20 0.40 0.28 -0.55 8.41 8.35 2jgwA16 HIS 417 HA 0.16 0.08 0.47 -0.75 4.63 4.58 2jgwA16 HIS 417 HB2 -0.12 0.05 0.09 -0.04 3.26 3.24 2jgwA16 HIS 417 HB3 0.05 0.04 0.09 -0.04 3.20 3.33 2jgwA16 HIS 417 HD2 -0.01 -0.00 -0.03 -0.04 6.97 6.88 2jgwA16 HIS 417 HE1 -0.42 0.08 -0.21 -0.04 7.75 7.15 2jgwA16 PRO 418 HA 0.10 0.03 0.42 -0.51 4.44 4.48 2jgwA16 PRO 418 HB2 0.08 0.02 0.14 -0.04 2.28 2.49 2jgwA16 PRO 418 HB3 0.07 0.03 0.11 -0.04 2.02 2.18 2jgwA16 PRO 418 HG2 0.11 0.04 0.11 -0.04 2.03 2.24 2jgwA16 PRO 418 HG3 0.11 0.06 0.12 -0.04 2.03 2.28 2jgwA16 PRO 418 HD2 0.22 0.10 0.20 -0.04 3.68 4.16 2jgwA16 PRO 418 HD3 0.27 0.13 0.25 -0.04 3.65 4.26 2jgwA16 GLY 419 H 0.05 0.20 0.19 -0.55 8.43 8.32 2jgwA16 GLY 419 HA2 -0.16 0.19 0.88 -0.51 4.01 4.41 2jgwA16 GLY 419 HA3 -0.08 -0.02 0.37 -0.51 4.01 3.78 2jgwA16 TYR 420 H 0.20 0.55 -0.08 -0.55 8.29 8.42 2jgwA16 TYR 420 HA -0.01 0.23 0.69 -0.75 4.56 4.72 2jgwA16 TYR 420 HB2 0.00 0.04 0.00 -0.04 3.06 3.07 2jgwA16 TYR 420 HB3 -0.02 0.05 -0.28 -0.04 2.98 2.69 2jgwA16 TYR 420 HD2 0.02 0.13 -0.28 -0.04 7.15 6.98 2jgwA16 TYR 420 HE2 -0.01 0.00 -0.05 -0.04 6.85 6.74 2jgwA16 ALA 421 H 0.05 0.70 0.10 -0.55 8.40 8.71 2jgwA16 ALA 421 HA 0.03 0.11 0.61 -0.75 4.34 4.34 2jgwA16 ALA 421 HB3 0.01 0.03 -0.07 -0.04 1.41 1.33 2jgwA16 LEU 422 H -0.01 0.26 0.15 -0.55 8.37 8.22 2jgwA16 LEU 422 HA -0.01 0.15 0.56 -0.75 4.35 4.30 2jgwA16 LEU 422 HB2 -0.03 0.33 -0.08 -0.04 1.64 1.82 2jgwA16 LEU 422 HB3 -0.03 0.11 -0.07 -0.04 1.64 1.62 2jgwA16 LEU 422 HG -0.05 -0.08 -0.19 -0.04 1.64 1.28 2jgwA16 LEU 422 HD13 -0.09 -0.00 -0.37 -0.04 0.93 0.43 2jgwA16 LEU 422 HD23 -0.06 0.07 -0.22 -0.04 0.89 0.64 2jgwA16 PRO 423 HA -0.00 -0.01 0.44 -0.51 4.44 4.36 2jgwA16 PRO 423 HB2 0.01 0.06 0.11 -0.04 2.28 2.41 2jgwA16 PRO 423 HB3 0.00 -0.00 0.15 -0.04 2.02 2.13 2jgwA16 PRO 423 HG2 0.01 0.12 0.19 -0.04 2.03 2.30 2jgwA16 PRO 423 HG3 0.01 0.01 0.20 -0.04 2.03 2.21 2jgwA16 PRO 423 HD2 -0.01 0.15 0.26 -0.04 3.68 4.05 2jgwA16 PRO 423 HD3 0.00 0.26 0.43 -0.04 3.65 4.30 2jgwA16 LYS 424 H -0.00 0.13 0.22 -0.55 8.42 8.22 2jgwA16 LYS 424 HA -0.00 0.02 0.35 -0.75 4.32 3.93 2jgwA16 LYS 424 HB2 -0.00 0.28 0.15 -0.04 1.87 2.27 2jgwA16 LYS 424 HB3 -0.00 -0.02 0.21 -0.04 1.79 1.94 2jgwA16 LYS 424 HG2 0.00 -0.06 -0.25 -0.04 1.46 1.11 2jgwA16 LYS 424 HG3 0.00 0.02 -0.04 -0.04 1.46 1.40 2jgwA16 LYS 424 HD2 0.00 -0.02 0.08 -0.04 1.69 1.70 2jgwA16 LYS 424 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 2jgwA16 LYS 424 HE2 0.00 -0.00 0.02 -0.04 2.99 2.97 2jgwA16 LYS 424 HE3 -0.00 0.02 0.06 -0.04 2.99 3.03 2jgwA16 ALA 425 H -0.01 0.12 -0.05 -0.55 8.40 7.91 2jgwA16 ALA 425 HA -0.01 0.04 0.28 -0.75 4.34 3.90 2jgwA16 ALA 425 HB3 -0.01 0.02 0.01 -0.04 1.41 1.39 2jgwA16 GLN 426 H -0.01 0.28 -0.50 -0.55 8.47 7.68 2jgwA16 GLN 426 HA -0.02 0.12 0.70 -0.75 4.36 4.41 2jgwA16 GLN 426 HB2 -0.02 0.07 -0.07 -0.04 2.15 2.10 2jgwA16 GLN 426 HB3 -0.02 -0.15 0.12 -0.04 2.02 1.92 2jgwA16 GLN 426 HG2 -0.01 -0.06 -0.02 -0.04 2.40 2.26 2jgwA16 GLN 426 HG3 -0.01 0.13 -0.19 -0.04 2.39 2.28 2jgwA16 GLN 426 HE21 0.01 -0.04 0.02 -0.04 6.97 6.91 2jgwA16 GLN 426 HE22 0.00 -0.03 0.01 -0.04 7.69 7.63 2jgwA16 THR 427 H -0.03 0.09 0.22 -0.55 8.28 8.00 2jgwA16 THR 427 HA -0.05 0.21 0.85 -0.75 4.39 4.64 2jgwA16 THR 427 HB -0.05 -0.02 0.19 -0.04 4.32 4.39 2jgwA16 THR 427 HG23 -0.03 0.03 -0.13 -0.04 1.22 1.05 2jgwA16 THR 428 H -0.05 0.10 0.18 -0.55 8.28 7.95 2jgwA16 THR 428 HA -0.12 0.28 1.12 -0.75 4.39 4.91 2jgwA16 THR 428 HB -0.05 0.02 -0.11 -0.04 4.32 4.14 2jgwA16 THR 428 HG23 -0.07 0.01 -0.27 -0.04 1.22 0.85 2jgwA16 VAL 429 H -0.17 0.63 0.33 -0.55 8.24 8.48 2jgwA16 VAL 429 HA -0.00 0.11 0.65 -0.75 4.13 4.14 2jgwA16 VAL 429 HB -0.20 0.12 -0.30 -0.04 2.12 1.69 2jgwA16 VAL 429 HG13 -0.88 0.02 -0.10 -0.04 0.97 -0.03 2jgwA16 VAL 429 HG23 0.05 -0.01 -0.12 -0.04 0.95 0.84 2jgwA16 THR 430 H 0.26 0.13 0.23 -0.55 8.28 8.34 2jgwA16 THR 430 HA 0.53 0.31 1.22 -0.75 4.39 5.69 2jgwA16 THR 430 HB 0.12 0.24 -0.16 -0.04 4.32 4.48 2jgwA16 THR 430 HG23 0.07 -0.01 -0.23 -0.04 1.22 1.01 2jgwA16 CYS 431 H 0.09 0.74 0.20 -0.55 8.50 8.97 2jgwA16 CYS 431 HA -0.31 0.01 0.27 -0.75 4.58 3.79 2jgwA16 CYS 431 HB2 -0.56 -0.02 -0.01 -0.04 2.97 2.34 2jgwA16 CYS 431 HB3 -0.13 -0.10 0.20 -0.04 2.97 2.90 2jgwA16 MET 432 H -0.01 0.71 0.26 -0.55 8.47 8.89 2jgwA16 MET 432 HA 0.01 0.12 0.61 -0.75 4.52 4.51 2jgwA16 MET 432 HB2 0.02 -0.08 0.17 -0.04 2.15 2.22 2jgwA16 MET 432 HB3 0.05 -0.00 0.09 -0.04 2.03 2.13 2jgwA16 MET 432 HG2 0.03 0.55 -0.15 -0.04 2.63 3.02 2jgwA16 MET 432 HG3 0.01 -0.33 -0.14 -0.04 2.56 2.06 2jgwA16 MET 432 HE3 0.04 0.02 -0.15 -0.04 2.10 1.97 2jgwA16 GLU 433 H 0.00 0.12 0.09 -0.55 8.60 8.27 2jgwA16 GLU 433 HA -0.01 0.09 0.40 -0.75 4.29 4.01 2jgwA16 GLU 433 HB2 0.00 0.00 0.14 -0.04 2.09 2.19 2jgwA16 GLU 433 HB3 0.00 -0.02 0.11 -0.04 1.99 2.04 2jgwA16 GLU 433 HG2 -0.00 0.01 -0.00 -0.04 2.34 2.30 2jgwA16 GLU 433 HG3 -0.01 0.03 -0.14 -0.04 2.34 2.19 2jgwA16 ASN 434 H -0.00 0.08 -0.20 -0.55 8.53 7.87 2jgwA16 ASN 434 HA -0.03 0.25 0.90 -0.75 4.76 5.13 2jgwA16 ASN 434 HB2 -0.00 -0.01 -0.09 -0.04 2.88 2.73 2jgwA16 ASN 434 HB3 0.01 -0.01 0.13 -0.04 2.79 2.88 2jgwA16 ASN 434 HD21 0.01 -0.00 0.09 -0.04 7.03 7.09 2jgwA16 ASN 434 HD22 0.01 -0.00 0.01 -0.04 7.74 7.71 2jgwA16 GLY 435 H -0.08 0.30 -0.40 -0.55 8.43 7.70 2jgwA16 GLY 435 HA2 -0.03 0.25 0.53 -0.51 4.01 4.24 2jgwA16 GLY 435 HA3 -0.22 0.01 0.19 -0.51 4.01 3.48 2jgwA16 TRP 436 H -0.06 0.14 0.11 -0.55 7.97 7.61 2jgwA16 TRP 436 HA 0.06 0.26 0.41 -0.75 4.62 4.59 2jgwA16 TRP 436 HB2 0.07 0.05 0.15 -0.04 3.23 3.46 2jgwA16 TRP 436 HB3 0.05 -0.10 -0.02 -0.04 3.23 3.12 2jgwA16 TRP 436 HD1 0.13 0.06 0.06 -0.04 7.22 7.43 2jgwA16 TRP 436 HE1 0.42 0.06 -0.16 -0.04 10.20 10.47 2jgwA16 TRP 436 HE3 0.03 -0.05 -0.68 -0.04 7.59 6.85 2jgwA16 TRP 436 HZ2 0.02 -0.01 -0.22 -0.04 7.44 7.20 2jgwA16 TRP 436 HZ3 -0.09 0.10 -0.09 -0.04 7.13 7.01 2jgwA16 TRP 436 HH2 -0.37 0.02 -0.23 -0.04 7.19 6.57 2jgwA16 SER 437 H 0.27 0.62 0.44 -0.55 8.46 9.25 2jgwA16 SER 437 HA 0.11 0.15 0.47 -0.75 4.49 4.47 2jgwA16 SER 437 HB2 0.07 0.02 0.03 -0.04 3.95 4.02 2jgwA16 SER 437 HB3 0.08 -0.07 0.10 -0.04 3.93 4.00 2jgwA16 PRO 438 HA 0.05 0.11 0.53 -0.51 4.44 4.61 2jgwA16 PRO 438 HB2 0.01 0.04 -0.07 -0.04 2.28 2.21 2jgwA16 PRO 438 HB3 0.02 0.09 0.14 -0.04 2.02 2.22 2jgwA16 PRO 438 HG2 0.04 -0.05 0.22 -0.04 2.03 2.20 2jgwA16 PRO 438 HG3 0.05 0.09 0.09 -0.04 2.03 2.21 2jgwA16 PRO 438 HD2 0.21 -0.04 0.27 -0.04 3.68 4.07 2jgwA16 PRO 438 HD3 0.13 0.14 0.29 -0.04 3.65 4.17 2jgwA16 THR 439 H 0.16 -0.08 -0.78 -0.55 8.28 7.03 2jgwA16 THR 439 HA 0.16 0.04 0.20 -0.75 4.39 4.04 2jgwA16 THR 439 HB 0.05 0.19 0.33 -0.04 4.32 4.85 2jgwA16 THR 439 HG23 0.07 -0.03 -0.15 -0.04 1.22 1.07 2jgwA16 PRO 440 HA -0.17 0.08 0.20 -0.51 4.44 4.04 2jgwA16 PRO 440 HB2 -0.29 0.03 0.09 -0.04 2.28 2.08 2jgwA16 PRO 440 HB3 -0.59 -0.01 -0.04 -0.04 2.02 1.35 2jgwA16 PRO 440 HG2 -0.12 0.08 0.08 -0.04 2.03 2.04 2jgwA16 PRO 440 HG3 -1.09 -0.00 0.02 -0.04 2.03 0.92 2jgwA16 PRO 440 HD2 0.12 0.16 0.06 -0.04 3.68 3.98 2jgwA16 PRO 440 HD3 0.05 -0.02 0.07 -0.04 3.65 3.72 2jgwA16 ARG 441 H -0.04 0.55 0.11 -0.55 8.46 8.53 2jgwA16 ARG 441 HA -0.04 0.06 0.69 -0.75 4.34 4.30 2jgwA16 ARG 441 HB2 0.01 -0.02 -0.07 -0.04 1.90 1.78 2jgwA16 ARG 441 HB3 0.01 0.03 -0.21 -0.04 1.80 1.58 2jgwA16 ARG 441 HG2 0.01 0.09 -0.21 -0.04 1.67 1.53 2jgwA16 ARG 441 HG3 0.01 -0.00 0.18 -0.04 1.67 1.82 2jgwA16 ARG 441 HD2 0.02 -0.04 -0.02 -0.04 3.22 3.14 2jgwA16 ARG 441 HD3 0.03 -0.03 -0.07 -0.04 3.22 3.11 2jgwA16 CYS 442 H -0.04 0.10 -0.14 -0.55 8.50 7.87 2jgwA16 CYS 442 HA 0.02 0.19 0.19 -0.75 4.58 4.22 2jgwA16 CYS 442 HB2 0.08 0.01 -0.54 -0.04 2.97 2.48 2jgwA16 CYS 442 HB3 -0.01 0.00 -0.29 -0.04 2.97 2.63 2jgwA16 ILE 443 H 0.04 0.48 0.31 -0.55 8.25 8.52 2jgwA16 ILE 443 HA 0.09 0.04 0.59 -0.75 4.18 4.15 2jgwA16 ILE 443 HB 0.01 0.07 -0.02 -0.04 1.89 1.90 2jgwA16 ILE 443 HG12 0.01 0.09 0.25 -0.04 1.49 1.80 2jgwA16 ILE 443 HG13 0.00 -0.02 0.07 -0.04 1.21 1.22 2jgwA16 ILE 443 HG23 0.03 0.02 -0.00 -0.04 0.93 0.93 2jgwA16 ILE 443 HD13 0.00 -0.03 0.03 -0.04 0.88 0.84 2jgwA16 ARG 444 H 0.04 0.12 0.15 -0.55 8.46 8.21 2jgwA16 ARG 444 HA -0.44 0.29 0.72 -0.75 4.34 4.16 2jgwA16 ARG 444 HB2 -0.67 0.02 0.05 -0.04 1.90 1.26 2jgwA16 ARG 444 HB3 -0.15 -0.01 0.12 -0.04 1.80 1.73 2jgwA16 ARG 444 HG2 -0.25 -0.08 -0.28 -0.04 1.67 1.01 2jgwA16 ARG 444 HG3 -0.70 0.05 -0.05 -0.04 1.67 0.92 2jgwA16 ARG 444 HD2 -0.28 0.04 -0.03 -0.04 3.22 2.91 2jgwA16 ARG 444 HD3 -0.12 0.01 -0.04 -0.04 3.22 3.04 2jgwA16 VAL 445 H -0.18 0.79 0.42 -0.55 8.24 8.72 2jgwA16 VAL 445 HA -0.06 0.07 0.47 -0.75 4.13 3.86 2jgwA16 VAL 445 HB -0.06 0.04 0.13 -0.04 2.12 2.19 2jgwA16 VAL 445 HG13 -0.08 0.05 0.10 -0.04 0.97 1.00 2jgwA16 VAL 445 HG23 -0.04 -0.01 -0.02 -0.04 0.95 0.85 2jgwA16 LYS 446 H -0.14 0.07 -0.03 -0.55 8.42 7.77 2jgwA16 LYS 446 HA -0.09 0.10 -0.04 -0.75 4.32 3.54 2jgwA16 LYS 446 HB2 -0.05 0.42 0.41 -0.04 1.87 2.61 2jgwA16 LYS 446 HB3 -0.05 -0.05 -0.03 -0.04 1.79 1.62 2jgwA16 LYS 446 HG2 -0.04 -0.04 0.04 -0.04 1.46 1.38 2jgwA16 LYS 446 HG3 -0.04 0.01 0.05 -0.04 1.46 1.44 2jgwA16 LYS 446 HD2 -0.03 0.06 0.06 -0.04 1.69 1.75 2jgwA16 LYS 446 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.60 2jgwA16 LYS 446 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.94 2jgwA16 LYS 446 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92