============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 8 1.000 55.672 -9.937 0.266 -99.200 -91.000 TYR 10 0.840 61.984 -7.197 0.793 -99.200 -91.000 TRP 11 1.040 65.670 -10.365 -4.710 -99.200 -91.000 TRP6 11 1.020 67.495 -9.078 -3.846 -99.200 -91.000 TRP 25 1.040 70.420 -4.750 -1.854 -99.200 -91.000 TRP6 25 1.020 70.251 -6.213 0.012 -99.200 -91.000 PHE 28 1.000 74.767 -0.960 2.268 -99.200 -91.000 TYR 29 0.840 68.651 -2.057 4.903 -99.200 -91.000 TYR 40 0.840 51.585 1.947 3.229 -99.200 -91.000 HIS 43 0.900 50.657 10.871 -3.493 -99.200 -91.000 HIS 47 0.900 54.770 3.252 -3.650 -99.200 -91.000 TRP 48 1.040 57.589 -3.569 1.274 -99.200 -91.000 TRP6 48 1.020 57.312 -2.331 3.309 -99.200 -91.000 HIS 50 0.900 63.940 -1.879 -3.507 -99.200 -91.000 HIS 63 0.900 61.869 8.479 13.424 -99.200 -91.000 TYR 71 0.840 60.659 8.439 3.701 -99.200 -91.000 TYR 72 0.840 53.889 11.936 1.816 -99.200 -91.000 HIS 76 0.900 53.652 8.022 -5.525 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jwoA16 GLY 406 HA2 0.01 -0.04 0.13 -0.51 4.01 3.59 2jwoA16 GLY 406 HA3 0.01 0.00 0.16 -0.51 4.01 3.67 2jwoA16 PRO 407 HA 0.01 0.03 0.42 -0.51 4.44 4.39 2jwoA16 PRO 407 HB2 0.01 0.04 0.15 -0.04 2.28 2.44 2jwoA16 PRO 407 HB3 0.01 -0.01 0.09 -0.04 2.02 2.07 2jwoA16 PRO 407 HG2 0.01 0.05 0.10 -0.04 2.03 2.15 2jwoA16 PRO 407 HG3 0.01 0.01 0.08 -0.04 2.03 2.09 2jwoA16 PRO 407 HD2 0.01 0.12 0.10 -0.04 3.68 3.87 2jwoA16 PRO 407 HD3 0.01 0.08 0.12 -0.04 3.65 3.82 2jwoA16 LEU 408 H 0.01 0.41 0.24 -0.55 8.37 8.49 2jwoA16 LEU 408 HA 0.02 0.08 0.54 -0.75 4.35 4.24 2jwoA16 LEU 408 HB2 0.02 0.11 0.07 -0.04 1.64 1.80 2jwoA16 LEU 408 HB3 0.02 -0.07 0.14 -0.04 1.64 1.69 2jwoA16 LEU 408 HG 0.02 -0.00 0.05 -0.04 1.64 1.66 2jwoA16 LEU 408 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.88 2jwoA16 LEU 408 HD23 0.03 0.03 -0.02 -0.04 0.89 0.88 2jwoA16 GLY 409 H 0.02 0.01 0.04 -0.55 8.43 7.96 2jwoA16 GLY 409 HA2 0.03 -0.07 0.32 -0.51 4.01 3.77 2jwoA16 GLY 409 HA3 0.03 0.23 0.73 -0.51 4.01 4.49 2jwoA16 SER 410 H 0.04 0.08 -0.01 -0.55 8.46 8.02 2jwoA16 SER 410 HA 0.06 0.18 0.52 -0.75 4.49 4.49 2jwoA16 SER 410 HB2 0.07 -0.04 0.13 -0.04 3.95 4.07 2jwoA16 SER 410 HB3 0.05 0.15 -0.10 -0.04 3.93 3.98 2jwoA16 PRO 411 HA 0.06 0.03 0.52 -0.51 4.44 4.54 2jwoA16 PRO 411 HB2 0.06 0.08 0.10 -0.04 2.28 2.48 2jwoA16 PRO 411 HB3 0.04 0.00 0.11 -0.04 2.02 2.13 2jwoA16 PRO 411 HG2 0.05 0.04 0.12 -0.04 2.03 2.20 2jwoA16 PRO 411 HG3 0.04 0.05 0.07 -0.04 2.03 2.14 2jwoA16 PRO 411 HD2 0.05 0.17 0.00 -0.04 3.68 3.87 2jwoA16 PRO 411 HD3 0.04 0.03 0.02 -0.04 3.65 3.70 2jwoA16 GLU 412 H 0.09 0.15 0.26 -0.55 8.60 8.55 2jwoA16 GLU 412 HA 0.15 0.13 0.52 -0.75 4.29 4.34 2jwoA16 GLU 412 HB2 0.15 0.11 0.16 -0.04 2.09 2.46 2jwoA16 GLU 412 HB3 0.17 -0.15 0.02 -0.04 1.99 1.99 2jwoA16 GLU 412 HG2 0.21 0.10 0.03 -0.04 2.34 2.63 2jwoA16 GLU 412 HG3 0.27 0.08 0.05 -0.04 2.34 2.69 2jwoA16 PHE 413 H 0.23 -0.02 0.17 -0.55 8.34 8.17 2jwoA16 PHE 413 HA -0.02 0.25 0.74 -0.75 4.62 4.83 2jwoA16 PHE 413 HB2 -0.02 0.07 0.03 -0.04 3.15 3.19 2jwoA16 PHE 413 HB3 -0.08 -0.15 0.11 -0.04 3.06 2.90 2jwoA16 PHE 413 HD2 -0.21 -0.01 -0.09 -0.04 7.28 6.93 2jwoA16 PHE 413 HE2 -0.27 0.00 -0.06 -0.04 7.38 7.02 2jwoA16 PHE 413 HZ -0.25 0.01 -0.04 -0.04 7.32 7.00 2jwoA16 GLY 414 H 0.08 -0.17 0.14 -0.55 8.43 7.93 2jwoA16 GLY 414 HA2 -0.03 0.04 0.17 -0.51 4.01 3.67 2jwoA16 GLY 414 HA3 -0.25 0.27 0.73 -0.51 4.01 4.25 2jwoA16 TYR 415 H 0.02 -0.05 0.18 -0.55 8.29 7.89 2jwoA16 TYR 415 HA -0.09 0.18 0.66 -0.75 4.56 4.56 2jwoA16 TYR 415 HB2 -0.42 -0.08 0.20 -0.04 3.06 2.72 2jwoA16 TYR 415 HB3 -1.07 0.04 0.02 -0.04 2.98 1.93 2jwoA16 TYR 415 HD2 -0.13 -0.06 0.03 -0.04 7.15 6.96 2jwoA16 TYR 415 HE2 -0.06 -0.17 -0.05 -0.04 6.85 6.53 2jwoA16 TRP 416 H -0.09 -0.01 0.03 -0.55 7.97 7.35 2jwoA16 TRP 416 HA 0.00 0.12 0.44 -0.75 4.62 4.43 2jwoA16 TRP 416 HB2 0.04 -0.00 0.19 -0.04 3.23 3.42 2jwoA16 TRP 416 HB3 0.02 0.06 0.23 -0.04 3.23 3.50 2jwoA16 TRP 416 HD1 0.05 0.01 0.10 -0.04 7.22 7.34 2jwoA16 TRP 416 HE1 0.03 0.11 0.07 -0.04 10.20 10.37 2jwoA16 TRP 416 HE3 -0.15 0.23 -0.22 -0.04 7.59 7.41 2jwoA16 TRP 416 HZ2 -0.04 0.29 0.01 -0.04 7.44 7.66 2jwoA16 TRP 416 HZ3 -0.42 -0.01 -0.38 -0.04 7.13 6.29 2jwoA16 TRP 416 HH2 -0.05 0.03 -0.27 -0.04 7.19 6.86 2jwoA16 ILE 417 H 0.24 0.58 -0.34 -0.55 8.25 8.18 2jwoA16 ILE 417 HA 0.14 0.22 0.77 -0.75 4.18 4.55 2jwoA16 ILE 417 HB 0.05 -0.07 0.09 -0.04 1.89 1.91 2jwoA16 ILE 417 HG12 0.00 0.32 -0.10 -0.04 1.49 1.67 2jwoA16 ILE 417 HG13 0.08 -0.09 -0.22 -0.04 1.21 0.93 2jwoA16 ILE 417 HG23 0.05 0.02 -0.48 -0.04 0.93 0.48 2jwoA16 ILE 417 HD13 -0.05 -0.01 -0.12 -0.04 0.88 0.65 2jwoA16 THR 418 H 0.07 0.23 0.07 -0.55 8.28 8.10 2jwoA16 THR 418 HA 0.16 0.03 0.95 -0.75 4.39 4.77 2jwoA16 THR 418 HB 0.07 0.07 -0.05 -0.04 4.32 4.38 2jwoA16 THR 418 HG23 0.04 0.03 0.16 -0.04 1.22 1.41 2jwoA16 CYS 419 H 0.15 0.13 0.14 -0.55 8.50 8.38 2jwoA16 CYS 419 HA -0.10 0.20 0.50 -0.75 4.58 4.43 2jwoA16 CYS 419 HB2 -0.25 -0.10 0.28 -0.04 2.97 2.86 2jwoA16 CYS 419 HB3 -0.36 -0.05 0.25 -0.04 2.97 2.77 2jwoA16 CYS 420 H 0.06 -0.06 -0.44 -0.55 8.50 7.51 2jwoA16 CYS 420 HA 0.02 0.19 0.77 -0.75 4.58 4.80 2jwoA16 CYS 420 HB2 0.04 -0.08 -0.17 -0.04 2.97 2.72 2jwoA16 CYS 420 HB3 0.02 -0.11 -0.05 -0.04 2.97 2.80 2jwoA16 PRO 421 HA -0.00 0.17 0.51 -0.51 4.44 4.60 2jwoA16 PRO 421 HB2 -0.01 0.07 0.02 -0.04 2.28 2.32 2jwoA16 PRO 421 HB3 -0.03 0.05 0.10 -0.04 2.02 2.10 2jwoA16 PRO 421 HG2 -0.02 0.07 0.03 -0.04 2.03 2.08 2jwoA16 PRO 421 HG3 -0.04 0.06 0.07 -0.04 2.03 2.08 2jwoA16 PRO 421 HD2 -0.01 0.08 0.16 -0.04 3.68 3.86 2jwoA16 PRO 421 HD3 -0.04 0.10 0.19 -0.04 3.65 3.86 2jwoA16 THR 422 H 0.01 0.04 -0.29 -0.55 8.28 7.49 2jwoA16 THR 422 HA 0.02 0.26 0.79 -0.75 4.39 4.71 2jwoA16 THR 422 HB 0.02 0.04 0.13 -0.04 4.32 4.47 2jwoA16 THR 422 HG23 0.00 0.00 -0.22 -0.04 1.22 0.97 2jwoA16 CYS 423 H 0.05 0.22 -0.23 -0.55 8.50 7.99 2jwoA16 CYS 423 HA 0.07 0.14 0.63 -0.75 4.58 4.67 2jwoA16 CYS 423 HB2 0.09 -0.20 0.04 -0.04 2.97 2.86 2jwoA16 CYS 423 HB3 0.10 0.13 0.12 -0.04 2.97 3.28 2jwoA16 ASP 424 H 0.08 0.05 0.13 -0.55 8.40 8.11 2jwoA16 ASP 424 HA 0.07 0.21 0.58 -0.75 4.63 4.74 2jwoA16 ASP 424 HB2 0.06 -0.02 -0.09 -0.04 2.71 2.62 2jwoA16 ASP 424 HB3 0.06 -0.00 0.12 -0.04 2.70 2.84 2jwoA16 VAL 425 H 0.09 0.02 0.09 -0.55 8.24 7.89 2jwoA16 VAL 425 HA 0.13 0.05 0.46 -0.75 4.13 4.01 2jwoA16 VAL 425 HB -0.09 0.18 0.26 -0.04 2.12 2.44 2jwoA16 VAL 425 HG13 -0.59 -0.02 -0.06 -0.04 0.97 0.26 2jwoA16 VAL 425 HG23 -0.22 -0.04 0.06 -0.04 0.95 0.71 2jwoA16 ASP 426 H 0.28 0.24 0.15 -0.55 8.40 8.54 2jwoA16 ASP 426 HA 0.22 0.09 0.60 -0.75 4.63 4.78 2jwoA16 ASP 426 HB2 0.06 0.13 -0.19 -0.04 2.71 2.67 2jwoA16 ASP 426 HB3 -0.09 -0.14 -0.02 -0.04 2.70 2.41 2jwoA16 ILE 427 H -1.81 0.22 0.13 -0.55 8.25 6.24 2jwoA16 ILE 427 HA 0.06 0.07 0.33 -0.75 4.18 3.88 2jwoA16 ILE 427 HB -1.76 0.01 0.12 -0.04 1.89 0.22 2jwoA16 ILE 427 HG12 -0.12 0.02 -0.01 -0.04 1.49 1.34 2jwoA16 ILE 427 HG13 -0.05 0.08 -0.03 -0.04 1.21 1.16 2jwoA16 ILE 427 HG23 -0.62 0.00 0.01 -0.04 0.93 0.28 2jwoA16 ILE 427 HD13 0.39 0.02 -0.03 -0.04 0.88 1.23 2jwoA16 ASN 428 H -0.26 0.01 -0.37 -0.55 8.53 7.35 2jwoA16 ASN 428 HA -0.07 0.07 0.35 -0.75 4.76 4.36 2jwoA16 ASN 428 HB2 -0.12 -0.06 0.07 -0.04 2.88 2.73 2jwoA16 ASN 428 HB3 -0.04 0.04 -0.06 -0.04 2.79 2.69 2jwoA16 ASN 428 HD21 -0.02 0.01 -0.09 -0.04 7.03 6.90 2jwoA16 ASN 428 HD22 -0.02 -0.00 -0.00 -0.04 7.74 7.67 2jwoA16 THR 429 H 0.05 0.31 -0.41 -0.55 8.28 7.68 2jwoA16 THR 429 HA 0.04 0.19 0.80 -0.75 4.39 4.66 2jwoA16 THR 429 HB 0.04 -0.01 -0.14 -0.04 4.32 4.17 2jwoA16 THR 429 HG23 0.11 -0.04 -0.04 -0.04 1.22 1.21 2jwoA16 TRP 430 H 0.24 0.16 0.01 -0.55 7.97 7.84 2jwoA16 TRP 430 HA 0.11 0.13 0.83 -0.75 4.62 4.94 2jwoA16 TRP 430 HB2 0.24 -0.10 -0.16 -0.04 3.23 3.17 2jwoA16 TRP 430 HB3 0.33 -0.07 -0.28 -0.04 3.23 3.16 2jwoA16 TRP 430 HD1 0.05 0.02 -0.00 -0.04 7.22 7.25 2jwoA16 TRP 430 HE1 -0.00 -0.11 0.01 -0.04 10.20 10.06 2jwoA16 TRP 430 HE3 0.44 0.06 -0.53 -0.04 7.59 7.52 2jwoA16 TRP 430 HZ2 0.17 -0.17 -0.07 -0.04 7.44 7.33 2jwoA16 TRP 430 HZ3 0.18 -0.12 -0.46 -0.04 7.13 6.69 2jwoA16 TRP 430 HH2 0.09 -0.00 -0.26 -0.04 7.19 6.97 2jwoA16 VAL 431 H -1.86 0.15 0.13 -0.55 8.24 6.11 2jwoA16 VAL 431 HA -0.16 0.18 0.61 -0.75 4.13 4.00 2jwoA16 VAL 431 HB -0.35 0.07 -0.01 -0.04 2.12 1.79 2jwoA16 VAL 431 HG13 -0.12 0.03 -0.33 -0.04 0.97 0.51 2jwoA16 VAL 431 HG23 -0.44 -0.02 -0.18 -0.04 0.95 0.28 2jwoA16 PRO 432 HA -0.01 -0.06 0.43 -0.51 4.44 4.29 2jwoA16 PRO 432 HB2 -0.02 0.21 0.13 -0.04 2.28 2.56 2jwoA16 PRO 432 HB3 0.14 -0.25 0.18 -0.04 2.02 2.05 2jwoA16 PRO 432 HG2 -0.14 0.08 0.16 -0.04 2.03 2.10 2jwoA16 PRO 432 HG3 0.00 0.05 0.13 -0.04 2.03 2.17 2jwoA16 PRO 432 HD2 -0.20 0.16 0.18 -0.04 3.68 3.78 2jwoA16 PRO 432 HD3 0.02 0.13 0.17 -0.04 3.65 3.93 2jwoA16 PHE 433 H -0.30 0.09 0.28 -0.55 8.34 7.86 2jwoA16 PHE 433 HA -0.37 0.18 0.63 -0.75 4.62 4.32 2jwoA16 PHE 433 HB2 -0.73 -0.01 0.17 -0.04 3.15 2.54 2jwoA16 PHE 433 HB3 -0.93 -0.07 -0.02 -0.04 3.06 1.99 2jwoA16 PHE 433 HD2 -0.48 -0.01 -0.02 -0.04 7.28 6.73 2jwoA16 PHE 433 HE2 -0.21 0.01 -0.02 -0.04 7.38 7.12 2jwoA16 PHE 433 HZ -0.14 0.03 -0.02 -0.04 7.32 7.14 2jwoA16 TYR 434 H -0.17 -0.03 0.09 -0.55 8.29 7.63 2jwoA16 TYR 434 HA 0.09 0.12 0.70 -0.75 4.56 4.72 2jwoA16 TYR 434 HB2 0.11 -0.02 0.05 -0.04 3.06 3.16 2jwoA16 TYR 434 HB3 0.08 -0.02 0.16 -0.04 2.98 3.16 2jwoA16 TYR 434 HD2 0.17 0.09 0.01 -0.04 7.15 7.38 2jwoA16 TYR 434 HE2 0.21 -0.03 0.02 -0.04 6.85 7.01 2jwoA16 SER 435 H 0.17 0.07 0.19 -0.55 8.46 8.34 2jwoA16 SER 435 HA 0.06 0.25 0.65 -0.75 4.49 4.70 2jwoA16 SER 435 HB2 0.05 -0.01 0.08 -0.04 3.95 4.04 2jwoA16 SER 435 HB3 0.06 -0.02 0.05 -0.04 3.93 3.99 2jwoA16 THR 436 H 0.13 -0.09 0.05 -0.55 8.28 7.83 2jwoA16 THR 436 HA 0.06 0.17 0.54 -0.75 4.39 4.41 2jwoA16 THR 436 HB 0.05 -0.00 0.07 -0.04 4.32 4.40 2jwoA16 THR 436 HG23 0.06 -0.05 -0.00 -0.04 1.22 1.18 2jwoA16 GLU 437 H 0.18 -0.12 -0.32 -0.55 8.60 7.79 2jwoA16 GLU 437 HA 0.07 0.16 0.61 -0.75 4.29 4.38 2jwoA16 GLU 437 HB2 0.27 -0.20 0.02 -0.04 2.09 2.14 2jwoA16 GLU 437 HB3 0.27 0.11 -0.10 -0.04 1.99 2.23 2jwoA16 GLU 437 HG2 -0.10 0.12 -0.30 -0.04 2.34 2.02 2jwoA16 GLU 437 HG3 -0.02 0.05 -0.07 -0.04 2.34 2.26 2jwoA16 LEU 438 H 0.07 0.19 0.03 -0.55 8.37 8.11 2jwoA16 LEU 438 HA 0.13 0.18 0.84 -0.75 4.35 4.75 2jwoA16 LEU 438 HB2 0.07 0.07 -0.09 -0.04 1.64 1.64 2jwoA16 LEU 438 HB3 0.08 -0.00 0.13 -0.04 1.64 1.80 2jwoA16 LEU 438 HG 0.10 -0.01 -0.11 -0.04 1.64 1.58 2jwoA16 LEU 438 HD13 0.06 0.01 -0.04 -0.04 0.93 0.92 2jwoA16 LEU 438 HD23 0.07 -0.00 -0.04 -0.04 0.89 0.88 2jwoA16 ASN 439 H 0.25 0.20 0.05 -0.55 8.53 8.49 2jwoA16 ASN 439 HA 0.58 -0.00 0.23 -0.75 4.76 4.81 2jwoA16 ASN 439 HB2 0.19 0.03 -0.60 -0.04 2.88 2.46 2jwoA16 ASN 439 HB3 0.30 -0.01 0.24 -0.04 2.79 3.28 2jwoA16 ASN 439 HD21 0.16 -0.06 0.02 -0.04 7.03 7.11 2jwoA16 ASN 439 HD22 0.12 0.04 0.03 -0.04 7.74 7.89 2jwoA16 LYS 440 H 0.41 0.08 -0.37 -0.55 8.42 7.99 2jwoA16 LYS 440 HA -1.12 0.07 0.46 -0.75 4.32 2.97 2jwoA16 LYS 440 HB2 -0.99 -0.01 -0.02 -0.04 1.87 0.81 2jwoA16 LYS 440 HB3 -0.26 0.24 -0.27 -0.04 1.79 1.45 2jwoA16 LYS 440 HG2 -0.01 -0.10 -0.49 -0.04 1.46 0.81 2jwoA16 LYS 440 HG3 -0.25 -0.03 -0.20 -0.04 1.46 0.94 2jwoA16 LYS 440 HD2 -0.03 -0.05 -0.02 -0.04 1.69 1.55 2jwoA16 LYS 440 HD3 -0.13 0.01 -0.06 -0.04 1.68 1.46 2jwoA16 LYS 440 HE2 0.01 0.11 -0.05 -0.04 2.99 3.03 2jwoA16 LYS 440 HE3 0.04 -0.10 0.09 -0.04 2.99 2.98 2jwoA16 PRO 441 HA 0.25 0.03 0.42 -0.51 4.44 4.64 2jwoA16 PRO 441 HB2 -0.09 -0.05 -0.08 -0.04 2.28 2.02 2jwoA16 PRO 441 HB3 -0.74 0.03 0.06 -0.04 2.02 1.33 2jwoA16 PRO 441 HG2 -0.45 0.04 0.01 -0.04 2.03 1.59 2jwoA16 PRO 441 HG3 -0.99 0.10 -0.04 -0.04 2.03 1.07 2jwoA16 PRO 441 HD2 -1.70 0.10 0.13 -0.04 3.68 2.18 2jwoA16 PRO 441 HD3 -2.40 0.13 -0.00 -0.04 3.65 1.34 2jwoA16 ALA 442 H 0.10 0.03 0.13 -0.55 8.40 8.13 2jwoA16 ALA 442 HA -0.18 0.24 0.76 -0.75 4.34 4.40 2jwoA16 ALA 442 HB3 -0.83 0.00 0.13 -0.04 1.41 0.66 2jwoA16 MET 443 H 0.01 0.24 -0.04 -0.55 8.47 8.13 2jwoA16 MET 443 HA -0.54 0.00 0.08 -0.75 4.52 3.31 2jwoA16 MET 443 HB2 -1.38 0.05 -0.08 -0.04 2.15 0.70 2jwoA16 MET 443 HB3 -1.95 -0.02 -0.21 -0.04 2.03 -0.19 2jwoA16 MET 443 HG2 -0.45 -0.17 -0.41 -0.04 2.63 1.57 2jwoA16 MET 443 HG3 0.07 0.06 -0.16 -0.04 2.56 2.49 2jwoA16 MET 443 HE3 -0.06 0.02 -0.01 -0.04 2.10 2.01 2jwoA16 ILE 444 H -0.92 0.43 0.32 -0.55 8.25 7.53 2jwoA16 ILE 444 HA -0.79 0.20 0.77 -0.75 4.18 3.61 2jwoA16 ILE 444 HB -0.42 0.01 -0.21 -0.04 1.89 1.23 2jwoA16 ILE 444 HG12 -0.17 0.09 -0.26 -0.04 1.49 1.11 2jwoA16 ILE 444 HG13 -0.14 0.02 0.06 -0.04 1.21 1.10 2jwoA16 ILE 444 HG23 -0.36 -0.01 -0.12 -0.04 0.93 0.39 2jwoA16 ILE 444 HD13 -0.61 -0.01 -0.12 -0.04 0.88 0.10 2jwoA16 TYR 445 H 0.25 0.18 0.09 -0.55 8.29 8.26 2jwoA16 TYR 445 HA 0.30 0.35 0.78 -0.75 4.56 5.24 2jwoA16 TYR 445 HB2 0.43 -0.04 -0.00 -0.04 3.06 3.41 2jwoA16 TYR 445 HB3 0.16 -0.02 0.18 -0.04 2.98 3.26 2jwoA16 TYR 445 HD2 0.04 -0.07 -0.16 -0.04 7.15 6.92 2jwoA16 TYR 445 HE2 0.01 -0.03 -0.03 -0.04 6.85 6.76 2jwoA16 CYS 446 H -0.38 0.48 0.33 -0.55 8.50 8.37 2jwoA16 CYS 446 HA -0.04 0.01 0.35 -0.75 4.58 4.15 2jwoA16 CYS 446 HB2 -0.39 0.07 0.20 -0.04 2.97 2.81 2jwoA16 CYS 446 HB3 -0.02 -0.22 0.26 -0.04 2.97 2.96 2jwoA16 SER 447 H -0.22 0.07 0.26 -0.55 8.46 8.02 2jwoA16 SER 447 HA 0.01 0.22 0.81 -0.75 4.49 4.78 2jwoA16 SER 447 HB2 -0.33 0.15 0.23 -0.04 3.95 3.96 2jwoA16 SER 447 HB3 -1.55 -0.01 0.22 -0.04 3.93 2.55 2jwoA16 HIS 448 H 0.05 0.02 -0.28 -0.55 8.41 7.66 2jwoA16 HIS 448 HA 0.14 0.25 0.90 -0.75 4.63 5.17 2jwoA16 HIS 448 HB2 0.39 0.08 -0.08 -0.04 3.26 3.61 2jwoA16 HIS 448 HB3 -0.13 -0.14 0.07 -0.04 3.20 2.95 2jwoA16 HIS 448 HD2 0.16 0.16 0.04 -0.04 6.97 7.29 2jwoA16 HIS 448 HE1 -0.01 -0.02 -0.01 -0.04 7.75 7.66 2jwoA16 GLY 449 H -0.27 0.21 0.10 -0.55 8.43 7.92 2jwoA16 GLY 449 HA2 -0.04 0.06 0.34 -0.51 4.01 3.87 2jwoA16 GLY 449 HA3 0.01 -0.02 0.46 -0.51 4.01 3.95 2jwoA16 ASP 450 H -0.02 0.10 0.21 -0.55 8.40 8.15 2jwoA16 ASP 450 HA 0.05 0.16 0.68 -0.75 4.63 4.77 2jwoA16 ASP 450 HB2 -0.00 -0.08 0.10 -0.04 2.71 2.69 2jwoA16 ASP 450 HB3 0.03 0.09 0.09 -0.04 2.70 2.86 2jwoA16 GLY 451 H -0.02 0.31 -0.16 -0.55 8.43 8.00 2jwoA16 GLY 451 HA2 -0.21 -0.22 0.30 -0.51 4.01 3.37 2jwoA16 GLY 451 HA3 -0.88 0.22 0.31 -0.51 4.01 3.15 2jwoA16 HIS 452 H -0.15 -0.03 0.24 -0.55 8.41 7.93 2jwoA16 HIS 452 HA -0.08 0.28 0.88 -0.75 4.63 4.96 2jwoA16 HIS 452 HB2 0.01 0.03 0.10 -0.04 3.26 3.36 2jwoA16 HIS 452 HB3 -0.03 0.06 -0.10 -0.04 3.20 3.08 2jwoA16 HIS 452 HD2 -0.01 0.13 -0.09 -0.04 6.97 6.95 2jwoA16 HIS 452 HE1 0.36 -0.10 0.02 -0.04 7.75 7.98 2jwoA16 TRP 453 H 0.24 0.16 0.15 -0.55 7.97 7.98 2jwoA16 TRP 453 HA -0.15 0.38 0.76 -0.75 4.62 4.85 2jwoA16 TRP 453 HB2 -0.05 0.02 0.07 -0.04 3.23 3.22 2jwoA16 TRP 453 HB3 -0.13 0.00 0.12 -0.04 3.23 3.18 2jwoA16 TRP 453 HD1 -0.26 0.03 -0.12 -0.04 7.22 6.83 2jwoA16 TRP 453 HE1 -0.24 -0.02 -0.10 -0.04 10.20 9.80 2jwoA16 TRP 453 HE3 0.01 0.13 -0.51 -0.04 7.59 7.17 2jwoA16 TRP 453 HZ2 -0.00 -0.02 -0.11 -0.04 7.44 7.26 2jwoA16 TRP 453 HZ3 0.08 -0.05 -0.22 -0.04 7.13 6.90 2jwoA16 TRP 453 HH2 -0.02 0.03 -0.08 -0.04 7.19 7.08 2jwoA16 VAL 454 H -0.57 0.52 0.39 -0.55 8.24 8.03 2jwoA16 VAL 454 HA -0.44 0.12 0.88 -0.75 4.13 3.93 2jwoA16 VAL 454 HB -0.18 -0.02 0.11 -0.04 2.12 1.99 2jwoA16 VAL 454 HG13 -0.22 0.07 -0.18 -0.04 0.97 0.60 2jwoA16 VAL 454 HG23 -0.32 0.03 0.02 -0.04 0.95 0.64 2jwoA16 HIS 455 H -0.88 0.09 0.14 -0.55 8.41 7.22 2jwoA16 HIS 455 HA -0.21 0.04 0.11 -0.75 4.63 3.82 2jwoA16 HIS 455 HB2 -0.03 -0.00 0.04 -0.04 3.26 3.22 2jwoA16 HIS 455 HB3 -0.01 -0.08 0.02 -0.04 3.20 3.09 2jwoA16 HIS 455 HD2 -0.15 -0.04 -0.10 -0.04 6.97 6.63 2jwoA16 HIS 455 HE1 0.01 0.32 0.02 -0.04 7.75 8.05 2jwoA16 ALA 456 H -0.03 0.24 0.19 -0.55 8.40 8.25 2jwoA16 ALA 456 HA -0.11 0.20 0.67 -0.75 4.34 4.34 2jwoA16 ALA 456 HB3 -0.13 0.01 0.09 -0.04 1.41 1.34 2jwoA16 GLN 457 H 0.16 0.09 0.12 -0.55 8.47 8.29 2jwoA16 GLN 457 HA 0.03 0.12 0.39 -0.75 4.36 4.14 2jwoA16 GLN 457 HB2 0.13 -0.01 0.11 -0.04 2.15 2.35 2jwoA16 GLN 457 HB3 0.11 -0.07 0.05 -0.04 2.02 2.07 2jwoA16 GLN 457 HG2 -0.15 0.06 -0.14 -0.04 2.40 2.13 2jwoA16 GLN 457 HG3 -0.25 0.10 0.05 -0.04 2.39 2.25 2jwoA16 GLN 457 HE21 -2.94 0.03 -0.00 -0.04 6.97 4.01 2jwoA16 GLN 457 HE22 -1.34 0.02 0.01 -0.04 7.69 6.34 2jwoA16 CYS 458 H 0.10 -0.08 -0.63 -0.55 8.50 7.34 2jwoA16 CYS 458 HA 0.05 0.07 0.23 -0.75 4.58 4.17 2jwoA16 CYS 458 HB2 0.12 -0.01 -0.21 -0.04 2.97 2.84 2jwoA16 CYS 458 HB3 0.09 0.05 -0.14 -0.04 2.97 2.93 2jwoA16 MET 459 H 0.05 0.30 -0.70 -0.55 8.47 7.58 2jwoA16 MET 459 HA 0.04 0.10 0.65 -0.75 4.52 4.56 2jwoA16 MET 459 HB2 0.12 -0.10 0.16 -0.04 2.15 2.29 2jwoA16 MET 459 HB3 0.09 0.03 -0.01 -0.04 2.03 2.10 2jwoA16 MET 459 HG2 0.06 0.00 -0.09 -0.04 2.63 2.56 2jwoA16 MET 459 HG3 0.14 0.00 -0.03 -0.04 2.56 2.64 2jwoA16 MET 459 HE3 0.03 -0.05 -0.08 -0.04 2.10 1.96 2jwoA16 ASP 460 H 0.06 0.04 0.10 -0.55 8.40 8.06 2jwoA16 ASP 460 HA 0.01 0.11 0.32 -0.75 4.63 4.32 2jwoA16 ASP 460 HB2 0.03 -0.05 -0.63 -0.04 2.71 2.02 2jwoA16 ASP 460 HB3 0.03 -0.07 0.15 -0.04 2.70 2.76 2jwoA16 LEU 461 H 0.04 0.11 0.13 -0.55 8.37 8.11 2jwoA16 LEU 461 HA 0.05 0.20 0.83 -0.75 4.35 4.68 2jwoA16 LEU 461 HB2 0.04 0.01 -0.10 -0.04 1.64 1.54 2jwoA16 LEU 461 HB3 0.03 -0.03 -0.01 -0.04 1.64 1.59 2jwoA16 LEU 461 HG 0.11 0.07 -0.07 -0.04 1.64 1.71 2jwoA16 LEU 461 HD13 0.22 -0.03 -0.17 -0.04 0.93 0.91 2jwoA16 LEU 461 HD23 -0.02 -0.00 -0.14 -0.04 0.89 0.69 2jwoA16 GLU 462 H 0.05 0.02 0.12 -0.55 8.60 8.24 2jwoA16 GLU 462 HA 0.07 0.32 0.84 -0.75 4.29 4.77 2jwoA16 GLU 462 HB2 0.05 -0.14 0.12 -0.04 2.09 2.09 2jwoA16 GLU 462 HB3 0.07 -0.06 0.22 -0.04 1.99 2.18 2jwoA16 GLU 462 HG2 0.03 0.12 -0.10 -0.04 2.34 2.35 2jwoA16 GLU 462 HG3 0.03 -0.04 -0.53 -0.04 2.34 1.77 2jwoA16 GLU 463 H 0.11 0.25 0.17 -0.55 8.60 8.58 2jwoA16 GLU 463 HA 0.24 0.10 0.49 -0.75 4.29 4.37 2jwoA16 GLU 463 HB2 0.16 0.10 0.16 -0.04 2.09 2.48 2jwoA16 GLU 463 HB3 0.10 0.02 0.14 -0.04 1.99 2.21 2jwoA16 GLU 463 HG2 0.11 0.03 -0.00 -0.04 2.34 2.43 2jwoA16 GLU 463 HG3 0.19 -0.12 0.15 -0.04 2.34 2.53 2jwoA16 ARG 464 H 0.08 0.05 -0.08 -0.55 8.46 7.96 2jwoA16 ARG 464 HA 0.07 0.18 0.51 -0.75 4.34 4.35 2jwoA16 ARG 464 HB2 0.05 -0.01 0.16 -0.04 1.90 2.06 2jwoA16 ARG 464 HB3 0.05 0.00 0.10 -0.04 1.80 1.91 2jwoA16 ARG 464 HG2 0.05 0.06 0.01 -0.04 1.67 1.76 2jwoA16 ARG 464 HG3 0.06 0.02 0.03 -0.04 1.67 1.74 2jwoA16 ARG 464 HD2 0.05 0.02 -0.00 -0.04 3.22 3.25 2jwoA16 ARG 464 HD3 0.05 -0.04 0.02 -0.04 3.22 3.20 2jwoA16 THR 465 H 0.05 0.07 -0.02 -0.55 8.28 7.82 2jwoA16 THR 465 HA 0.01 0.11 0.33 -0.75 4.39 4.08 2jwoA16 THR 465 HB 0.03 -0.14 0.09 -0.04 4.32 4.26 2jwoA16 THR 465 HG23 0.01 0.05 -0.03 -0.04 1.22 1.21 2jwoA16 LEU 466 H 0.04 0.16 -0.63 -0.55 8.37 7.39 2jwoA16 LEU 466 HA -0.07 0.05 0.32 -0.75 4.35 3.90 2jwoA16 LEU 466 HB2 0.02 0.24 0.12 -0.04 1.64 1.98 2jwoA16 LEU 466 HB3 -0.03 0.07 0.00 -0.04 1.64 1.64 2jwoA16 LEU 466 HG -0.15 -0.04 -0.01 -0.04 1.64 1.40 2jwoA16 LEU 466 HD13 -0.39 -0.00 0.02 -0.04 0.93 0.51 2jwoA16 LEU 466 HD23 -0.14 0.02 -0.08 -0.04 0.89 0.65 2jwoA16 ILE 467 H 0.05 0.31 -0.21 -0.55 8.25 7.85 2jwoA16 ILE 467 HA 0.02 0.04 0.42 -0.75 4.18 3.91 2jwoA16 ILE 467 HB 0.05 0.15 0.34 -0.04 1.89 2.39 2jwoA16 ILE 467 HG12 0.03 0.02 0.01 -0.04 1.49 1.50 2jwoA16 ILE 467 HG13 0.03 -0.02 0.07 -0.04 1.21 1.25 2jwoA16 ILE 467 HG23 0.06 -0.01 -0.08 -0.04 0.93 0.86 2jwoA16 ILE 467 HD13 0.04 -0.01 0.04 -0.04 0.88 0.91 2jwoA16 HIS 468 H 0.15 0.53 -0.07 -0.55 8.41 8.48 2jwoA16 HIS 468 HA 0.01 0.05 0.36 -0.75 4.63 4.30 2jwoA16 HIS 468 HB2 0.02 -0.05 0.04 -0.04 3.26 3.23 2jwoA16 HIS 468 HB3 0.02 0.03 0.14 -0.04 3.20 3.36 2jwoA16 HIS 468 HD2 0.03 -0.04 -0.01 -0.04 6.97 6.90 2jwoA16 HIS 468 HE1 0.04 0.02 -0.05 -0.04 7.75 7.72 2jwoA16 LEU 469 H 0.15 0.67 -0.16 -0.55 8.37 8.48 2jwoA16 LEU 469 HA 0.17 0.02 0.32 -0.75 4.35 4.11 2jwoA16 LEU 469 HB2 -0.02 0.20 0.15 -0.04 1.64 1.93 2jwoA16 LEU 469 HB3 -0.09 -0.04 -0.03 -0.04 1.64 1.44 2jwoA16 LEU 469 HG 0.07 -0.02 -0.03 -0.04 1.64 1.61 2jwoA16 LEU 469 HD13 -0.39 -0.03 -0.11 -0.04 0.93 0.36 2jwoA16 LEU 469 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.80 2jwoA16 SER 470 H 0.04 0.31 -0.84 -0.55 8.46 7.42 2jwoA16 SER 470 HA 0.03 -0.01 0.52 -0.75 4.49 4.28 2jwoA16 SER 470 HB2 0.01 0.19 0.25 -0.04 3.95 4.36 2jwoA16 SER 470 HB3 0.01 0.02 0.07 -0.04 3.93 3.99 2jwoA16 GLU 471 H -0.00 0.49 -0.44 -0.55 8.60 8.10 2jwoA16 GLU 471 HA -0.03 -0.00 0.51 -0.75 4.29 4.02 2jwoA16 GLU 471 HB2 -0.11 0.12 0.21 -0.04 2.09 2.27 2jwoA16 GLU 471 HB3 -0.09 0.12 0.05 -0.04 1.99 2.03 2jwoA16 GLU 471 HG2 -0.05 -0.03 0.15 -0.04 2.34 2.37 2jwoA16 GLU 471 HG3 -0.08 -0.08 0.05 -0.04 2.34 2.20 2jwoA16 GLY 472 H 0.00 0.14 -0.61 -0.55 8.43 7.42 2jwoA16 GLY 472 HA2 -0.01 -0.04 0.27 -0.51 4.01 3.73 2jwoA16 GLY 472 HA3 -0.02 0.08 0.43 -0.51 4.01 3.99 2jwoA16 SER 473 H -0.01 0.07 0.10 -0.55 8.46 8.06 2jwoA16 SER 473 HA 0.02 -0.03 0.37 -0.75 4.49 4.09 2jwoA16 SER 473 HB2 -0.00 -0.04 -0.17 -0.04 3.95 3.69 2jwoA16 SER 473 HB3 0.01 0.21 0.13 -0.04 3.93 4.24 2jwoA16 ASN 474 H 0.05 0.16 0.07 -0.55 8.53 8.26 2jwoA16 ASN 474 HA 0.11 0.15 0.72 -0.75 4.76 4.99 2jwoA16 ASN 474 HB2 0.09 -0.03 -0.02 -0.04 2.88 2.88 2jwoA16 ASN 474 HB3 0.16 -0.05 -0.08 -0.04 2.79 2.78 2jwoA16 ASN 474 HD21 0.07 0.10 -0.13 -0.04 7.03 7.03 2jwoA16 ASN 474 HD22 0.22 -0.15 0.00 -0.04 7.74 7.77 2jwoA16 LYS 475 H 0.13 0.17 0.04 -0.55 8.42 8.20 2jwoA16 LYS 475 HA 0.17 0.14 0.52 -0.75 4.32 4.39 2jwoA16 LYS 475 HB2 0.11 -0.02 0.20 -0.04 1.87 2.12 2jwoA16 LYS 475 HB3 0.15 0.03 0.16 -0.04 1.79 2.09 2jwoA16 LYS 475 HG2 0.10 -0.05 -0.01 -0.04 1.46 1.46 2jwoA16 LYS 475 HG3 0.08 0.01 0.03 -0.04 1.46 1.54 2jwoA16 LYS 475 HD2 0.16 0.04 0.01 -0.04 1.69 1.86 2jwoA16 LYS 475 HD3 0.11 0.01 -0.12 -0.04 1.68 1.64 2jwoA16 LYS 475 HE2 0.07 -0.01 -0.01 -0.04 2.99 3.00 2jwoA16 LYS 475 HE3 0.08 0.02 -0.02 -0.04 2.99 3.02 2jwoA16 TYR 476 H 0.14 0.58 -0.08 -0.55 8.29 8.38 2jwoA16 TYR 476 HA 0.13 0.16 0.85 -0.75 4.56 4.95 2jwoA16 TYR 476 HB2 0.03 -0.04 -0.20 -0.04 3.06 2.82 2jwoA16 TYR 476 HB3 -0.01 0.05 -0.04 -0.04 2.98 2.94 2jwoA16 TYR 476 HD2 -0.00 -0.04 -0.37 -0.04 7.15 6.70 2jwoA16 TYR 476 HE2 -0.01 -0.06 -0.21 -0.04 6.85 6.54 2jwoA16 TYR 477 H -0.37 0.24 0.14 -0.55 8.29 7.75 2jwoA16 TYR 477 HA 0.18 -0.10 0.88 -0.75 4.56 4.78 2jwoA16 TYR 477 HB2 -0.05 -0.01 0.03 -0.04 3.06 2.99 2jwoA16 TYR 477 HB3 0.08 0.15 -0.08 -0.04 2.98 3.08 2jwoA16 TYR 477 HD2 0.13 -0.06 -0.32 -0.04 7.15 6.86 2jwoA16 TYR 477 HE2 0.08 -0.03 -0.10 -0.04 6.85 6.76 2jwoA16 CYS 478 H 0.23 -0.01 0.09 -0.55 8.50 8.27 2jwoA16 CYS 478 HA 0.20 0.13 0.30 -0.75 4.58 4.45 2jwoA16 CYS 478 HB2 0.06 0.08 0.15 -0.04 2.97 3.21 2jwoA16 CYS 478 HB3 0.13 -0.01 0.16 -0.04 2.97 3.20 2jwoA16 ASN 479 H 0.05 0.12 0.13 -0.55 8.53 8.29 2jwoA16 ASN 479 HA 0.01 0.25 0.64 -0.75 4.76 4.91 2jwoA16 ASN 479 HB2 0.02 0.07 0.05 -0.04 2.88 2.98 2jwoA16 ASN 479 HB3 0.00 -0.06 0.12 -0.04 2.79 2.81 2jwoA16 ASN 479 HD21 -0.00 -0.04 -0.04 -0.04 7.03 6.90 2jwoA16 ASN 479 HD22 -0.01 0.03 -0.04 -0.04 7.74 7.69 2jwoA16 GLU 480 H -0.07 0.08 0.08 -0.55 8.60 8.13 2jwoA16 GLU 480 HA -0.17 0.12 0.43 -0.75 4.29 3.92 2jwoA16 GLU 480 HB2 -0.17 -0.02 0.16 -0.04 2.09 2.01 2jwoA16 GLU 480 HB3 -0.58 0.01 0.02 -0.04 1.99 1.40 2jwoA16 GLU 480 HG2 -0.41 0.03 0.02 -0.04 2.34 1.94 2jwoA16 GLU 480 HG3 -0.30 0.02 0.20 -0.04 2.34 2.21 2jwoA16 HIS 481 H -0.04 0.04 -1.02 -0.55 8.41 6.84 2jwoA16 HIS 481 HA -0.23 0.20 0.75 -0.75 4.63 4.60 2jwoA16 HIS 481 HB2 0.09 -0.12 -0.06 -0.04 3.26 3.13 2jwoA16 HIS 481 HB3 -0.31 0.08 0.11 -0.04 3.20 3.03 2jwoA16 HIS 481 HD2 -0.37 0.08 -0.01 -0.04 6.97 6.62 2jwoA16 HIS 481 HE1 -0.39 0.02 -0.07 -0.04 7.75 7.27 2jwoA16 VAL 482 H -0.02 0.19 -0.20 -0.55 8.24 7.66 2jwoA16 VAL 482 HA -0.01 0.24 0.76 -0.75 4.13 4.36 2jwoA16 VAL 482 HB 0.01 0.18 0.02 -0.04 2.12 2.29 2jwoA16 VAL 482 HG13 -0.02 -0.05 0.01 -0.04 0.97 0.87 2jwoA16 VAL 482 HG23 -0.04 -0.01 -0.01 -0.04 0.95 0.85 2jwoA16 GLN 483 H -0.02 0.01 0.02 -0.55 8.47 7.93 2jwoA16 GLN 483 HA -0.02 0.13 0.47 -0.75 4.36 4.19 2jwoA16 GLN 483 HB2 -0.02 -0.01 0.06 -0.04 2.15 2.14 2jwoA16 GLN 483 HB3 -0.01 0.02 0.04 -0.04 2.02 2.02 2jwoA16 GLN 483 HG2 -0.02 0.03 0.02 -0.04 2.40 2.39 2jwoA16 GLN 483 HG3 -0.02 -0.04 -0.03 -0.04 2.39 2.25 2jwoA16 GLN 483 HE21 -0.02 0.01 0.00 -0.04 6.97 6.92 2jwoA16 GLN 483 HE22 -0.02 0.00 0.00 -0.04 7.69 7.63 2jwoA16 ILE 484 H -0.00 -0.01 -0.41 -0.55 8.25 7.28 2jwoA16 ILE 484 HA 0.03 0.06 0.56 -0.75 4.18 4.09 2jwoA16 ILE 484 HB 0.06 -0.01 0.07 -0.04 1.89 1.97 2jwoA16 ILE 484 HG12 0.04 0.04 -0.03 -0.04 1.49 1.50 2jwoA16 ILE 484 HG13 0.01 -0.12 -0.14 -0.04 1.21 0.92 2jwoA16 ILE 484 HG23 0.19 0.02 -0.06 -0.04 0.93 1.04 2jwoA16 ILE 484 HD13 -0.02 0.01 0.04 -0.04 0.88 0.87 2jwoA16 ALA 485 H 0.00 0.21 0.09 -0.55 8.40 8.16 2jwoA16 ALA 485 HA -0.06 0.20 0.75 -0.75 4.34 4.47 2jwoA16 ALA 485 HB3 -0.06 0.01 -0.02 -0.04 1.41 1.30 2jwoA16 ARG 486 H 0.00 -0.06 0.10 -0.55 8.46 7.95 2jwoA16 ARG 486 HA -0.01 0.05 0.42 -0.75 4.34 4.05 2jwoA16 ARG 486 HB2 0.01 -0.02 0.06 -0.04 1.90 1.90 2jwoA16 ARG 486 HB3 0.00 0.06 0.07 -0.04 1.80 1.88 2jwoA16 ARG 486 HG2 -0.01 0.02 0.02 -0.04 1.67 1.66 2jwoA16 ARG 486 HG3 -0.00 -0.03 0.09 -0.04 1.67 1.69 2jwoA16 ARG 486 HD2 0.00 0.03 0.02 -0.04 3.22 3.23 2jwoA16 ARG 486 HD3 -0.00 -0.00 0.02 -0.04 3.22 3.20 2jwoA16 ALA 487 H -0.00 0.07 0.06 -0.55 8.40 7.98 2jwoA16 ALA 487 HA -0.00 0.25 0.64 -0.75 4.34 4.48 2jwoA16 ALA 487 HB3 -0.01 0.03 -0.00 -0.04 1.41 1.38