============================================================================= 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 5.647 8.630 -4.570 -99.200 -91.000 PHE 6 1.000 0.985 4.291 0.510 -99.200 -91.000 TYR 8 0.840 -4.877 10.408 -4.053 -99.200 -91.000 TYR 13 0.840 -9.645 5.303 4.901 -99.200 -91.000 HIS 17 0.900 0.664 9.511 -3.407 -99.200 -91.000 PHE 21 1.000 6.212 4.278 3.927 -99.200 -91.000 HIS 32 0.900 -11.852 3.423 -2.862 -99.200 -91.000 TYR 35 0.840 -13.575 -0.021 -4.158 -99.200 -91.000 TRP 51 1.040 4.989 0.185 -2.145 -99.200 -91.000 TRP6 51 1.020 5.508 0.409 0.140 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jgwA15 LEU 386 H -0.01 0.05 -0.07 -0.55 8.37 7.80 2jgwA15 LEU 386 HA -0.01 -0.01 0.17 -0.75 4.35 3.74 2jgwA15 LEU 386 HB2 -0.01 0.01 0.09 -0.04 1.64 1.69 2jgwA15 LEU 386 HB3 -0.02 -0.03 0.15 -0.04 1.64 1.70 2jgwA15 LEU 386 HG -0.01 0.01 0.04 -0.04 1.64 1.64 2jgwA15 LEU 386 HD13 -0.01 0.01 0.03 -0.04 0.93 0.92 2jgwA15 LEU 386 HD23 -0.01 0.00 0.03 -0.04 0.89 0.87 2jgwA15 ARG 387 H -0.02 0.13 0.06 -0.55 8.46 8.08 2jgwA15 ARG 387 HA -0.03 0.17 0.54 -0.75 4.34 4.27 2jgwA15 ARG 387 HB2 -0.05 -0.06 0.24 -0.04 1.90 1.99 2jgwA15 ARG 387 HB3 -0.07 0.05 0.09 -0.04 1.80 1.83 2jgwA15 ARG 387 HG2 -0.04 0.15 0.11 -0.04 1.67 1.85 2jgwA15 ARG 387 HG3 -0.03 0.04 0.04 -0.04 1.67 1.68 2jgwA15 ARG 387 HD2 -0.02 0.03 0.01 -0.04 3.22 3.20 2jgwA15 ARG 387 HD3 -0.02 -0.16 -0.05 -0.04 3.22 2.95 2jgwA15 LYS 388 H -0.01 0.44 0.26 -0.55 8.42 8.55 2jgwA15 LYS 388 HA -0.02 0.15 0.97 -0.75 4.32 4.67 2jgwA15 LYS 388 HB2 0.01 0.00 0.11 -0.04 1.87 1.96 2jgwA15 LYS 388 HB3 0.04 -0.01 -0.06 -0.04 1.79 1.72 2jgwA15 LYS 388 HG2 0.01 -0.01 -0.03 -0.04 1.46 1.39 2jgwA15 LYS 388 HG3 0.01 0.07 -0.06 -0.04 1.46 1.44 2jgwA15 LYS 388 HD2 -0.01 -0.13 -0.28 -0.04 1.69 1.23 2jgwA15 LYS 388 HD3 -0.00 0.10 -0.03 -0.04 1.68 1.71 2jgwA15 LYS 388 HE2 -0.00 -0.04 -0.07 -0.04 2.99 2.83 2jgwA15 LYS 388 HE3 -0.00 0.02 -0.05 -0.04 2.99 2.92 2jgwA15 CYS 389 H 0.01 0.85 0.20 -0.55 8.50 9.02 2jgwA15 CYS 389 HA -0.10 0.16 0.84 -0.75 4.58 4.73 2jgwA15 CYS 389 HB2 -0.56 -0.08 -0.08 -0.04 2.97 2.22 2jgwA15 CYS 389 HB3 -1.02 -0.02 -0.10 -0.04 2.97 1.80 2jgwA15 TYR 390 H 0.23 0.17 0.13 -0.55 8.29 8.27 2jgwA15 TYR 390 HA 0.28 0.18 0.76 -0.75 4.56 5.03 2jgwA15 TYR 390 HB2 0.12 -0.01 0.03 -0.04 3.06 3.15 2jgwA15 TYR 390 HB3 0.18 -0.02 0.06 -0.04 2.98 3.16 2jgwA15 TYR 390 HD2 0.15 -0.04 -0.19 -0.04 7.15 7.04 2jgwA15 TYR 390 HE2 0.17 -0.00 -0.08 -0.04 6.85 6.90 2jgwA15 PHE 391 H 0.00 0.54 0.31 -0.55 8.34 8.64 2jgwA15 PHE 391 HA 0.24 0.12 0.66 -0.75 4.62 4.88 2jgwA15 PHE 391 HB2 0.40 0.02 0.06 -0.04 3.15 3.59 2jgwA15 PHE 391 HB3 -0.03 -0.12 0.18 -0.04 3.06 3.05 2jgwA15 PHE 391 HD2 -0.20 -0.10 -0.31 -0.04 7.28 6.63 2jgwA15 PHE 391 HE2 -0.32 -0.04 -0.11 -0.04 7.38 6.88 2jgwA15 PHE 391 HZ -0.20 0.00 -0.06 -0.04 7.32 7.02 2jgwA15 PRO 392 HA 0.23 0.03 0.60 -0.51 4.44 4.80 2jgwA15 PRO 392 HB2 -0.05 0.11 -0.05 -0.04 2.28 2.24 2jgwA15 PRO 392 HB3 0.08 0.01 0.04 -0.04 2.02 2.11 2jgwA15 PRO 392 HG2 -0.39 0.17 0.06 -0.04 2.03 1.83 2jgwA15 PRO 392 HG3 -0.15 0.03 0.07 -0.04 2.03 1.94 2jgwA15 PRO 392 HD2 -1.36 0.04 0.20 -0.04 3.68 2.52 2jgwA15 PRO 392 HD3 -0.22 0.22 0.27 -0.04 3.65 3.88 2jgwA15 TYR 393 H -0.50 0.12 0.13 -0.55 8.29 7.49 2jgwA15 TYR 393 HA -0.23 0.01 0.55 -0.75 4.56 4.13 2jgwA15 TYR 393 HB2 -1.23 0.01 0.10 -0.04 3.06 1.90 2jgwA15 TYR 393 HB3 -0.35 -0.00 0.10 -0.04 2.98 2.69 2jgwA15 TYR 393 HD2 -0.04 -0.03 -0.28 -0.04 7.15 6.77 2jgwA15 TYR 393 HE2 -0.03 -0.06 -0.08 -0.04 6.85 6.64 2jgwA15 LEU 394 H -0.30 0.14 0.02 -0.55 8.37 7.69 2jgwA15 LEU 394 HA -0.08 0.17 0.80 -0.75 4.35 4.48 2jgwA15 LEU 394 HB2 -0.12 -0.05 -0.10 -0.04 1.64 1.33 2jgwA15 LEU 394 HB3 -0.07 -0.01 -0.15 -0.04 1.64 1.37 2jgwA15 LEU 394 HG -0.10 0.07 -0.22 -0.04 1.64 1.35 2jgwA15 LEU 394 HD13 -0.15 0.01 -0.24 -0.04 0.93 0.51 2jgwA15 LEU 394 HD23 -0.04 0.00 -0.38 -0.04 0.89 0.44 2jgwA15 GLU 395 H -0.02 0.23 0.06 -0.55 8.60 8.32 2jgwA15 GLU 395 HA 0.15 0.03 0.37 -0.75 4.29 4.08 2jgwA15 GLU 395 HB2 -0.06 0.02 0.12 -0.04 2.09 2.14 2jgwA15 GLU 395 HB3 -0.03 0.02 0.03 -0.04 1.99 1.97 2jgwA15 GLU 395 HG2 0.11 0.00 -0.01 -0.04 2.34 2.39 2jgwA15 GLU 395 HG3 0.09 0.06 0.04 -0.04 2.34 2.48 2jgwA15 ASN 396 H -0.13 0.15 0.19 -0.55 8.53 8.19 2jgwA15 ASN 396 HA -0.27 0.01 0.37 -0.75 4.76 4.12 2jgwA15 ASN 396 HB2 -1.80 0.20 0.19 -0.04 2.88 1.42 2jgwA15 ASN 396 HB3 -0.48 -0.02 0.15 -0.04 2.79 2.40 2jgwA15 ASN 396 HD21 -0.18 0.04 -0.08 -0.04 7.03 6.77 2jgwA15 ASN 396 HD22 -0.08 -0.02 -0.08 -0.04 7.74 7.52 2jgwA15 GLY 397 H -0.37 0.26 -0.98 -0.55 8.43 6.80 2jgwA15 GLY 397 HA2 -0.06 -0.00 0.16 -0.51 4.01 3.60 2jgwA15 GLY 397 HA3 -0.18 0.08 0.50 -0.51 4.01 3.90 2jgwA15 TYR 398 H 0.06 0.40 0.13 -0.55 8.29 8.32 2jgwA15 TYR 398 HA -0.07 0.10 0.62 -0.75 4.56 4.45 2jgwA15 TYR 398 HB2 -0.02 0.22 0.30 -0.04 3.06 3.52 2jgwA15 TYR 398 HB3 -0.03 -0.10 0.10 -0.04 2.98 2.91 2jgwA15 TYR 398 HD2 -0.00 0.05 -0.26 -0.04 7.15 6.90 2jgwA15 TYR 398 HE2 0.02 0.08 -0.08 -0.04 6.85 6.82 2jgwA15 ASN 399 H -0.11 0.37 0.13 -0.55 8.53 8.37 2jgwA15 ASN 399 HA 0.05 0.20 0.86 -0.75 4.76 5.12 2jgwA15 ASN 399 HB2 0.02 -0.01 0.25 -0.04 2.88 3.10 2jgwA15 ASN 399 HB3 -0.28 -0.11 0.12 -0.04 2.79 2.48 2jgwA15 ASN 399 HD21 -0.75 0.03 -0.08 -0.04 7.03 6.19 2jgwA15 ASN 399 HD22 -0.70 0.00 0.02 -0.04 7.74 7.02 2jgwA15 GLN 400 H 0.01 0.25 -0.57 -0.55 8.47 7.62 2jgwA15 GLN 400 HA -0.01 0.11 0.44 -0.75 4.36 4.13 2jgwA15 GLN 400 HB2 -0.03 0.03 0.08 -0.04 2.15 2.19 2jgwA15 GLN 400 HB3 0.01 -0.02 0.06 -0.04 2.02 2.04 2jgwA15 GLN 400 HG2 -0.03 0.04 0.01 -0.04 2.40 2.38 2jgwA15 GLN 400 HG3 -0.11 0.05 -0.19 -0.04 2.39 2.09 2jgwA15 GLN 400 HE21 -0.09 -0.02 0.03 -0.04 6.97 6.84 2jgwA15 GLN 400 HE22 -0.07 0.04 0.06 -0.04 7.69 7.69 2jgwA15 ASN 401 H -0.25 -0.04 -0.53 -0.55 8.53 7.16 2jgwA15 ASN 401 HA -0.21 0.24 0.81 -0.75 4.76 4.85 2jgwA15 ASN 401 HB2 -1.27 0.02 -0.05 -0.04 2.88 1.53 2jgwA15 ASN 401 HB3 -0.61 -0.02 0.03 -0.04 2.79 2.15 2jgwA15 ASN 401 HD21 -0.29 0.06 -0.06 -0.04 7.03 6.69 2jgwA15 ASN 401 HD22 -0.11 -0.01 -0.04 -0.04 7.74 7.54 2jgwA15 HIS 402 H -0.05 0.10 -0.22 -0.55 8.41 7.69 2jgwA15 HIS 402 HA 0.22 0.13 0.48 -0.75 4.63 4.70 2jgwA15 HIS 402 HB2 0.28 0.05 -0.19 -0.04 3.26 3.36 2jgwA15 HIS 402 HB3 0.13 0.07 0.04 -0.04 3.20 3.40 2jgwA15 HIS 402 HD2 0.33 0.02 -0.12 -0.04 6.97 7.16 2jgwA15 HIS 402 HE1 0.42 0.04 0.11 -0.04 7.75 8.27 2jgwA15 GLY 403 H -1.00 0.32 0.16 -0.55 8.43 7.37 2jgwA15 GLY 403 HA2 -0.15 0.15 0.69 -0.51 4.01 4.19 2jgwA15 GLY 403 HA3 -0.18 -0.02 0.35 -0.51 4.01 3.66 2jgwA15 ARG 404 H -0.16 0.19 -0.37 -0.55 8.46 7.57 2jgwA15 ARG 404 HA -0.10 0.12 0.70 -0.75 4.34 4.31 2jgwA15 ARG 404 HB2 -0.13 0.36 0.08 -0.04 1.90 2.16 2jgwA15 ARG 404 HB3 -0.47 -0.04 -0.03 -0.04 1.80 1.22 2jgwA15 ARG 404 HG2 -0.15 -0.04 -0.06 -0.04 1.67 1.39 2jgwA15 ARG 404 HG3 -0.11 0.05 -0.30 -0.04 1.67 1.27 2jgwA15 ARG 404 HD2 -0.12 -0.00 0.06 -0.04 3.22 3.12 2jgwA15 ARG 404 HD3 -0.17 -0.06 -0.01 -0.04 3.22 2.95 2jgwA15 LYS 405 H -0.16 0.19 0.17 -0.55 8.42 8.06 2jgwA15 LYS 405 HA 0.18 0.29 1.02 -0.75 4.32 5.06 2jgwA15 LYS 405 HB2 0.01 -0.02 0.11 -0.04 1.87 1.92 2jgwA15 LYS 405 HB3 0.07 -0.00 -0.07 -0.04 1.79 1.75 2jgwA15 LYS 405 HG2 0.33 -0.02 -0.18 -0.04 1.46 1.55 2jgwA15 LYS 405 HG3 0.24 0.02 -0.32 -0.04 1.46 1.35 2jgwA15 LYS 405 HD2 0.07 -0.02 -0.08 -0.04 1.69 1.62 2jgwA15 LYS 405 HD3 0.10 -0.00 -0.08 -0.04 1.68 1.66 2jgwA15 LYS 405 HE2 0.06 0.05 -0.02 -0.04 2.99 3.04 2jgwA15 LYS 405 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.96 2jgwA15 PHE 406 H 0.35 0.76 0.30 -0.55 8.34 9.20 2jgwA15 PHE 406 HA 0.08 0.20 0.89 -0.75 4.62 5.03 2jgwA15 PHE 406 HB2 0.14 0.03 0.01 -0.04 3.15 3.29 2jgwA15 PHE 406 HB3 0.14 -0.06 0.13 -0.04 3.06 3.23 2jgwA15 PHE 406 HD2 0.40 0.03 -0.07 -0.04 7.28 7.61 2jgwA15 PHE 406 HE2 0.04 0.05 -0.07 -0.04 7.38 7.35 2jgwA15 PHE 406 HZ -0.11 0.00 -0.06 -0.04 7.32 7.11 2jgwA15 VAL 407 H 0.19 0.15 0.18 -0.55 8.24 8.21 2jgwA15 VAL 407 HA -0.00 0.20 1.05 -0.75 4.13 4.62 2jgwA15 VAL 407 HB 0.03 0.01 -0.02 -0.04 2.12 2.09 2jgwA15 VAL 407 HG13 0.05 0.00 -0.10 -0.04 0.97 0.88 2jgwA15 VAL 407 HG23 -0.00 0.04 -0.03 -0.04 0.95 0.92 2jgwA15 GLN 408 H -0.06 0.47 0.23 -0.55 8.47 8.57 2jgwA15 GLN 408 HA -0.14 0.01 0.50 -0.75 4.36 3.97 2jgwA15 GLN 408 HB2 -0.08 0.13 0.19 -0.04 2.15 2.35 2jgwA15 GLN 408 HB3 -0.04 -0.12 0.19 -0.04 2.02 2.01 2jgwA15 GLN 408 HG2 -0.04 -0.03 -0.27 -0.04 2.40 2.01 2jgwA15 GLN 408 HG3 -0.08 0.19 -0.29 -0.04 2.39 2.17 2jgwA15 GLN 408 HE21 -0.07 0.22 0.09 -0.04 6.97 7.18 2jgwA15 GLN 408 HE22 -0.04 -0.04 0.12 -0.04 7.69 7.70 2jgwA15 GLY 409 H -0.07 0.46 0.42 -0.55 8.43 8.70 2jgwA15 GLY 409 HA2 0.00 0.16 0.88 -0.51 4.01 4.54 2jgwA15 GLY 409 HA3 -0.00 -0.03 0.37 -0.51 4.01 3.84 2jgwA15 LYS 410 H 0.01 0.55 0.24 -0.55 8.42 8.66 2jgwA15 LYS 410 HA 0.07 0.14 0.80 -0.75 4.32 4.57 2jgwA15 LYS 410 HB2 0.15 0.10 0.25 -0.04 1.87 2.33 2jgwA15 LYS 410 HB3 0.19 0.07 0.07 -0.04 1.79 2.09 2jgwA15 LYS 410 HG2 0.11 0.02 0.09 -0.04 1.46 1.64 2jgwA15 LYS 410 HG3 0.10 0.01 -0.02 -0.04 1.46 1.50 2jgwA15 LYS 410 HD2 0.25 -0.17 0.11 -0.04 1.69 1.83 2jgwA15 LYS 410 HD3 0.35 0.07 0.07 -0.04 1.68 2.12 2jgwA15 LYS 410 HE2 0.12 0.02 0.04 -0.04 2.99 3.13 2jgwA15 LYS 410 HE3 0.11 0.02 0.03 -0.04 2.99 3.11 2jgwA15 SER 411 H 0.08 0.18 0.25 -0.55 8.46 8.42 2jgwA15 SER 411 HA 0.15 0.23 1.03 -0.75 4.49 5.15 2jgwA15 SER 411 HB2 0.06 0.03 -0.12 -0.04 3.95 3.87 2jgwA15 SER 411 HB3 0.04 0.01 0.00 -0.04 3.93 3.94 2jgwA15 ILE 412 H -0.02 0.29 0.19 -0.55 8.25 8.16 2jgwA15 ILE 412 HA -0.07 0.03 0.55 -0.75 4.18 3.94 2jgwA15 ILE 412 HB -0.36 0.16 -0.14 -0.04 1.89 1.50 2jgwA15 ILE 412 HG12 -0.27 -0.02 -0.08 -0.04 1.49 1.08 2jgwA15 ILE 412 HG13 -0.13 0.16 -0.23 -0.04 1.21 0.97 2jgwA15 ILE 412 HG23 -0.41 -0.00 -0.15 -0.04 0.93 0.33 2jgwA15 ILE 412 HD13 -0.04 -0.03 0.09 -0.04 0.88 0.86 2jgwA15 ASP 413 H -0.06 0.14 0.14 -0.55 8.40 8.08 2jgwA15 ASP 413 HA -0.05 0.10 0.86 -0.75 4.63 4.79 2jgwA15 ASP 413 HB2 -0.05 -0.03 0.14 -0.04 2.71 2.72 2jgwA15 ASP 413 HB3 -0.04 0.10 -0.03 -0.04 2.70 2.69 2jgwA15 VAL 414 H -0.05 0.56 0.36 -0.55 8.24 8.56 2jgwA15 VAL 414 HA 0.04 0.12 0.98 -0.75 4.13 4.50 2jgwA15 VAL 414 HB -0.09 -0.01 0.07 -0.04 2.12 2.05 2jgwA15 VAL 414 HG13 0.01 -0.00 -0.22 -0.04 0.97 0.72 2jgwA15 VAL 414 HG23 -0.03 0.01 -0.19 -0.04 0.95 0.70 2jgwA15 ALA 415 H 0.03 0.17 0.13 -0.55 8.40 8.18 2jgwA15 ALA 415 HA 0.05 0.16 0.92 -0.75 4.34 4.71 2jgwA15 ALA 415 HB3 -0.07 0.01 0.09 -0.04 1.41 1.40 2jgwA15 CYS 416 H 0.12 0.23 0.18 -0.55 8.50 8.48 2jgwA15 CYS 416 HA 0.16 -0.01 0.87 -0.75 4.58 4.85 2jgwA15 CYS 416 HB2 0.06 0.05 -0.17 -0.04 2.97 2.86 2jgwA15 CYS 416 HB3 0.05 0.15 -0.14 -0.04 2.97 2.99 2jgwA15 HIS 417 H 0.45 0.06 -0.01 -0.55 8.41 8.37 2jgwA15 HIS 417 HA -0.11 0.10 0.44 -0.75 4.63 4.30 2jgwA15 HIS 417 HB2 0.09 0.04 -0.06 -0.04 3.26 3.29 2jgwA15 HIS 417 HB3 -0.11 0.37 0.04 -0.04 3.20 3.45 2jgwA15 HIS 417 HD2 0.06 0.01 -0.08 -0.04 6.97 6.90 2jgwA15 HIS 417 HE1 -0.43 -0.04 -0.04 -0.04 7.75 7.20 2jgwA15 PRO 418 HA 0.08 0.02 0.39 -0.51 4.44 4.41 2jgwA15 PRO 418 HB2 0.06 0.01 0.13 -0.04 2.28 2.43 2jgwA15 PRO 418 HB3 0.05 0.02 0.09 -0.04 2.02 2.14 2jgwA15 PRO 418 HG2 0.07 0.03 0.10 -0.04 2.03 2.19 2jgwA15 PRO 418 HG3 0.11 0.05 0.12 -0.04 2.03 2.27 2jgwA15 PRO 418 HD2 0.11 0.10 0.20 -0.04 3.68 4.05 2jgwA15 PRO 418 HD3 0.07 0.15 0.23 -0.04 3.65 4.06 2jgwA15 GLY 419 H -0.02 0.19 0.16 -0.55 8.43 8.21 2jgwA15 GLY 419 HA2 -0.27 0.18 0.81 -0.51 4.01 4.22 2jgwA15 GLY 419 HA3 -0.14 -0.02 0.30 -0.51 4.01 3.64 2jgwA15 TYR 420 H -0.01 0.61 -0.06 -0.55 8.29 8.28 2jgwA15 TYR 420 HA -0.12 0.19 0.85 -0.75 4.56 4.72 2jgwA15 TYR 420 HB2 -0.40 0.09 -0.08 -0.04 3.06 2.63 2jgwA15 TYR 420 HB3 -0.23 -0.03 -0.24 -0.04 2.98 2.43 2jgwA15 TYR 420 HD2 -0.40 0.05 -0.42 -0.04 7.15 6.33 2jgwA15 TYR 420 HE2 -0.04 -0.01 -0.09 -0.04 6.85 6.68 2jgwA15 ALA 421 H 0.04 0.75 0.30 -0.55 8.40 8.95 2jgwA15 ALA 421 HA 0.03 0.12 0.75 -0.75 4.34 4.48 2jgwA15 ALA 421 HB3 -0.00 0.01 -0.04 -0.04 1.41 1.34 2jgwA15 LEU 422 H -0.00 0.25 0.22 -0.55 8.37 8.29 2jgwA15 LEU 422 HA -0.01 0.14 0.63 -0.75 4.35 4.35 2jgwA15 LEU 422 HB2 -0.01 0.29 0.13 -0.04 1.64 2.00 2jgwA15 LEU 422 HB3 -0.02 -0.07 -0.01 -0.04 1.64 1.50 2jgwA15 LEU 422 HG -0.03 0.05 0.01 -0.04 1.64 1.63 2jgwA15 LEU 422 HD13 -0.04 -0.04 -0.39 -0.04 0.93 0.42 2jgwA15 LEU 422 HD23 -0.05 -0.03 -0.06 -0.04 0.89 0.71 2jgwA15 PRO 423 HA -0.00 0.08 0.32 -0.51 4.44 4.33 2jgwA15 PRO 423 HB2 -0.00 -0.10 0.20 -0.04 2.28 2.34 2jgwA15 PRO 423 HB3 0.00 0.05 0.11 -0.04 2.02 2.13 2jgwA15 PRO 423 HG2 -0.00 0.14 0.13 -0.04 2.03 2.26 2jgwA15 PRO 423 HG3 0.00 0.03 0.12 -0.04 2.03 2.13 2jgwA15 PRO 423 HD2 -0.01 0.17 0.19 -0.04 3.68 3.98 2jgwA15 PRO 423 HD3 -0.01 0.14 0.22 -0.04 3.65 3.97 2jgwA15 LYS 424 H -0.00 0.14 -0.06 -0.55 8.42 7.95 2jgwA15 LYS 424 HA -0.00 0.16 0.40 -0.75 4.32 4.12 2jgwA15 LYS 424 HB2 0.00 -0.02 0.12 -0.04 1.87 1.92 2jgwA15 LYS 424 HB3 -0.00 0.03 0.17 -0.04 1.79 1.95 2jgwA15 LYS 424 HG2 0.00 0.04 -0.03 -0.04 1.46 1.43 2jgwA15 LYS 424 HG3 0.00 -0.02 0.05 -0.04 1.46 1.45 2jgwA15 LYS 424 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 2jgwA15 LYS 424 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 2jgwA15 LYS 424 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 2jgwA15 LYS 424 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 2jgwA15 ALA 425 H -0.01 0.60 -0.56 -0.55 8.40 7.88 2jgwA15 ALA 425 HA -0.01 0.08 0.28 -0.75 4.34 3.94 2jgwA15 ALA 425 HB3 -0.01 0.02 0.03 -0.04 1.41 1.41 2jgwA15 GLN 426 H -0.01 0.06 -0.44 -0.55 8.47 7.54 2jgwA15 GLN 426 HA -0.01 0.18 0.82 -0.75 4.36 4.60 2jgwA15 GLN 426 HB2 -0.01 -0.04 -0.05 -0.04 2.15 2.01 2jgwA15 GLN 426 HB3 -0.01 -0.10 0.09 -0.04 2.02 1.96 2jgwA15 GLN 426 HG2 -0.00 0.28 -0.22 -0.04 2.40 2.42 2jgwA15 GLN 426 HG3 0.00 -0.03 -0.02 -0.04 2.39 2.30 2jgwA15 GLN 426 HE21 0.00 -0.00 0.00 -0.04 6.97 6.93 2jgwA15 GLN 426 HE22 0.00 -0.01 0.01 -0.04 7.69 7.64 2jgwA15 THR 427 H -0.01 0.13 0.20 -0.55 8.28 8.05 2jgwA15 THR 427 HA -0.02 0.28 0.92 -0.75 4.39 4.82 2jgwA15 THR 427 HB -0.03 -0.05 0.07 -0.04 4.32 4.27 2jgwA15 THR 427 HG23 -0.02 0.02 -0.07 -0.04 1.22 1.12 2jgwA15 THR 428 H -0.02 0.05 0.07 -0.55 8.28 7.83 2jgwA15 THR 428 HA -0.05 0.22 0.93 -0.75 4.39 4.74 2jgwA15 THR 428 HB -0.00 0.02 -0.15 -0.04 4.32 4.15 2jgwA15 THR 428 HG23 -0.02 -0.02 -0.30 -0.04 1.22 0.84 2jgwA15 VAL 429 H -0.06 0.67 0.30 -0.55 8.24 8.59 2jgwA15 VAL 429 HA 0.03 0.08 0.70 -0.75 4.13 4.18 2jgwA15 VAL 429 HB -0.08 0.11 -0.24 -0.04 2.12 1.86 2jgwA15 VAL 429 HG13 -0.32 0.01 -0.14 -0.04 0.97 0.48 2jgwA15 VAL 429 HG23 -0.02 -0.04 -0.26 -0.04 0.95 0.59 2jgwA15 THR 430 H 0.16 0.15 0.21 -0.55 8.28 8.26 2jgwA15 THR 430 HA 0.38 0.34 1.19 -0.75 4.39 5.56 2jgwA15 THR 430 HB 0.11 0.21 -0.17 -0.04 4.32 4.43 2jgwA15 THR 430 HG23 0.07 -0.02 -0.21 -0.04 1.22 1.02 2jgwA15 CYS 431 H 0.07 0.70 0.21 -0.55 8.50 8.93 2jgwA15 CYS 431 HA -0.22 0.04 0.31 -0.75 4.58 3.95 2jgwA15 CYS 431 HB2 -1.24 0.03 -0.03 -0.04 2.97 1.69 2jgwA15 CYS 431 HB3 -0.32 -0.15 0.21 -0.04 2.97 2.67 2jgwA15 MET 432 H -0.03 0.59 0.08 -0.55 8.47 8.56 2jgwA15 MET 432 HA -0.02 0.17 0.72 -0.75 4.52 4.63 2jgwA15 MET 432 HB2 0.00 -0.04 0.14 -0.04 2.15 2.21 2jgwA15 MET 432 HB3 0.02 0.01 0.05 -0.04 2.03 2.07 2jgwA15 MET 432 HG2 0.01 0.44 -0.14 -0.04 2.63 2.89 2jgwA15 MET 432 HG3 -0.01 -0.33 -0.07 -0.04 2.56 2.11 2jgwA15 MET 432 HE3 0.01 -0.01 0.03 -0.04 2.10 2.09 2jgwA15 GLU 433 H -0.02 0.13 0.10 -0.55 8.60 8.27 2jgwA15 GLU 433 HA -0.03 0.08 0.34 -0.75 4.29 3.93 2jgwA15 GLU 433 HB2 -0.01 0.02 0.13 -0.04 2.09 2.19 2jgwA15 GLU 433 HB3 -0.01 -0.03 0.14 -0.04 1.99 2.04 2jgwA15 GLU 433 HG2 -0.01 0.03 -0.18 -0.04 2.34 2.14 2jgwA15 GLU 433 HG3 -0.02 0.00 0.05 -0.04 2.34 2.33 2jgwA15 ASN 434 H -0.01 0.06 -0.16 -0.55 8.53 7.87 2jgwA15 ASN 434 HA -0.02 0.20 0.74 -0.75 4.76 4.92 2jgwA15 ASN 434 HB2 0.00 0.04 0.14 -0.04 2.88 3.02 2jgwA15 ASN 434 HB3 -0.00 -0.02 0.02 -0.04 2.79 2.74 2jgwA15 ASN 434 HD21 0.01 0.01 0.02 -0.04 7.03 7.03 2jgwA15 ASN 434 HD22 0.01 0.01 -0.00 -0.04 7.74 7.72 2jgwA15 GLY 435 H -0.08 0.39 -0.77 -0.55 8.43 7.43 2jgwA15 GLY 435 HA2 -0.07 0.16 0.37 -0.51 4.01 3.97 2jgwA15 GLY 435 HA3 -0.24 0.02 0.19 -0.51 4.01 3.48 2jgwA15 TRP 436 H -0.27 0.14 0.07 -0.55 7.97 7.36 2jgwA15 TRP 436 HA -0.02 0.19 0.32 -0.75 4.62 4.36 2jgwA15 TRP 436 HB2 -0.04 0.06 0.12 -0.04 3.23 3.33 2jgwA15 TRP 436 HB3 -0.06 -0.11 -0.07 -0.04 3.23 2.95 2jgwA15 TRP 436 HD1 -0.04 0.03 0.05 -0.04 7.22 7.22 2jgwA15 TRP 436 HE1 0.03 0.50 -0.22 -0.04 10.20 10.47 2jgwA15 TRP 436 HE3 -0.05 -0.13 -0.70 -0.04 7.59 6.67 2jgwA15 TRP 436 HZ2 0.39 0.07 -0.30 -0.04 7.44 7.56 2jgwA15 TRP 436 HZ3 -0.17 0.08 -0.14 -0.04 7.13 6.85 2jgwA15 TRP 436 HH2 -0.66 -0.01 -0.17 -0.04 7.19 6.31 2jgwA15 SER 437 H 0.18 0.70 0.48 -0.55 8.46 9.27 2jgwA15 SER 437 HA 0.07 0.13 0.30 -0.75 4.49 4.23 2jgwA15 SER 437 HB2 0.05 -0.07 0.12 -0.04 3.95 4.01 2jgwA15 SER 437 HB3 0.07 -0.04 0.22 -0.04 3.93 4.15 2jgwA15 PRO 438 HA 0.02 0.07 0.55 -0.51 4.44 4.57 2jgwA15 PRO 438 HB2 -0.01 0.06 -0.05 -0.04 2.28 2.24 2jgwA15 PRO 438 HB3 0.00 0.01 0.12 -0.04 2.02 2.12 2jgwA15 PRO 438 HG2 0.03 0.01 0.25 -0.04 2.03 2.29 2jgwA15 PRO 438 HG3 0.03 0.06 0.10 -0.04 2.03 2.18 2jgwA15 PRO 438 HD2 0.13 -0.05 0.25 -0.04 3.68 3.98 2jgwA15 PRO 438 HD3 0.09 0.11 0.28 -0.04 3.65 4.08 2jgwA15 THR 439 H 0.11 -0.11 -0.65 -0.55 8.28 7.08 2jgwA15 THR 439 HA 0.08 0.01 0.19 -0.75 4.39 3.91 2jgwA15 THR 439 HB 0.00 0.22 0.20 -0.04 4.32 4.70 2jgwA15 THR 439 HG23 -0.01 -0.03 -0.22 -0.04 1.22 0.93 2jgwA15 PRO 440 HA -0.32 0.07 0.40 -0.51 4.44 4.08 2jgwA15 PRO 440 HB2 -0.78 0.06 0.15 -0.04 2.28 1.67 2jgwA15 PRO 440 HB3 -0.91 0.02 0.02 -0.04 2.02 1.12 2jgwA15 PRO 440 HG2 -1.49 0.06 0.09 -0.04 2.03 0.64 2jgwA15 PRO 440 HG3 -1.58 0.00 -0.02 -0.04 2.03 0.39 2jgwA15 PRO 440 HD2 -0.33 0.14 0.11 -0.04 3.68 3.56 2jgwA15 PRO 440 HD3 -0.46 -0.03 0.08 -0.04 3.65 3.20 2jgwA15 ARG 441 H -0.13 0.36 0.24 -0.55 8.46 8.38 2jgwA15 ARG 441 HA -0.09 0.09 0.52 -0.75 4.34 4.11 2jgwA15 ARG 441 HB2 -0.04 -0.13 0.08 -0.04 1.90 1.77 2jgwA15 ARG 441 HB3 -0.06 0.04 -0.25 -0.04 1.80 1.49 2jgwA15 ARG 441 HG2 -0.06 0.44 -0.15 -0.04 1.67 1.86 2jgwA15 ARG 441 HG3 -0.03 -0.08 -0.19 -0.04 1.67 1.32 2jgwA15 ARG 441 HD2 -0.01 -0.09 -0.05 -0.04 3.22 3.03 2jgwA15 ARG 441 HD3 -0.02 -0.05 -0.11 -0.04 3.22 3.01 2jgwA15 CYS 442 H -0.03 0.21 0.07 -0.55 8.50 8.20 2jgwA15 CYS 442 HA 0.00 0.22 0.27 -0.75 4.58 4.32 2jgwA15 CYS 442 HB2 0.06 -0.06 -0.24 -0.04 2.97 2.69 2jgwA15 CYS 442 HB3 0.00 0.18 -0.24 -0.04 2.97 2.87 2jgwA15 ILE 443 H 0.03 0.73 0.33 -0.55 8.25 8.79 2jgwA15 ILE 443 HA 0.11 0.15 0.96 -0.75 4.18 4.64 2jgwA15 ILE 443 HB 0.02 0.06 0.05 -0.04 1.89 1.98 2jgwA15 ILE 443 HG12 0.01 -0.03 0.08 -0.04 1.49 1.50 2jgwA15 ILE 443 HG13 0.01 0.05 -0.05 -0.04 1.21 1.18 2jgwA15 ILE 443 HG23 0.02 -0.01 0.00 -0.04 0.93 0.91 2jgwA15 ILE 443 HD13 0.00 -0.00 -0.01 -0.04 0.88 0.82 2jgwA15 ARG 444 H 0.07 0.12 0.17 -0.55 8.46 8.26 2jgwA15 ARG 444 HA -0.34 0.27 0.70 -0.75 4.34 4.20 2jgwA15 ARG 444 HB2 -0.36 0.02 0.07 -0.04 1.90 1.60 2jgwA15 ARG 444 HB3 -0.09 -0.01 0.18 -0.04 1.80 1.85 2jgwA15 ARG 444 HG2 -0.20 -0.09 -0.12 -0.04 1.67 1.22 2jgwA15 ARG 444 HG3 -0.51 0.15 0.09 -0.04 1.67 1.35 2jgwA15 ARG 444 HD2 -0.35 0.04 -0.01 -0.04 3.22 2.85 2jgwA15 ARG 444 HD3 -0.12 0.01 0.01 -0.04 3.22 3.07 2jgwA15 VAL 445 H -0.19 0.82 0.41 -0.55 8.24 8.73 2jgwA15 VAL 445 HA -0.06 0.18 0.78 -0.75 4.13 4.28 2jgwA15 VAL 445 HB -0.05 0.03 -0.02 -0.04 2.12 2.04 2jgwA15 VAL 445 HG13 -0.07 0.02 -0.16 -0.04 0.97 0.72 2jgwA15 VAL 445 HG23 -0.03 0.00 0.09 -0.04 0.95 0.97 2jgwA15 LYS 446 H -0.17 0.06 -0.22 -0.55 8.42 7.53 2jgwA15 LYS 446 HA -0.12 0.03 0.15 -0.75 4.32 3.63 2jgwA15 LYS 446 HB2 -0.05 0.25 -0.05 -0.04 1.87 1.97 2jgwA15 LYS 446 HB3 -0.05 -0.02 0.05 -0.04 1.79 1.72 2jgwA15 LYS 446 HG2 -0.06 -0.02 -0.08 -0.04 1.46 1.26 2jgwA15 LYS 446 HG3 -0.06 0.03 -0.36 -0.04 1.46 1.03 2jgwA15 LYS 446 HD2 -0.03 -0.01 -0.06 -0.04 1.69 1.55 2jgwA15 LYS 446 HD3 -0.03 0.03 -0.08 -0.04 1.68 1.56 2jgwA15 LYS 446 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.91 2jgwA15 LYS 446 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.88