============================================================================= 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 56.220 -10.192 -10.647 -99.200 -91.000 TYR 10 0.840 61.691 -7.314 -0.104 -99.200 -91.000 TRP 11 1.040 65.643 -10.141 -5.156 -99.200 -91.000 TRP6 11 1.020 67.338 -8.908 -4.004 -99.200 -91.000 TRP 25 1.040 70.290 -4.685 -1.988 -99.200 -91.000 TRP6 25 1.020 69.869 -6.010 -0.058 -99.200 -91.000 PHE 28 1.000 74.501 -0.332 3.065 -99.200 -91.000 TYR 29 0.840 67.970 -1.792 4.707 -99.200 -91.000 TYR 40 0.840 51.346 1.432 2.293 -99.200 -91.000 HIS 43 0.900 50.906 11.185 -3.603 -99.200 -91.000 HIS 47 0.900 54.816 3.406 -4.101 -99.200 -91.000 TRP 48 1.040 54.587 -2.815 0.939 -99.200 -91.000 TRP6 48 1.020 55.803 -3.067 2.989 -99.200 -91.000 HIS 50 0.900 64.006 -1.950 -3.770 -99.200 -91.000 HIS 63 0.900 61.971 8.237 12.332 -99.200 -91.000 TYR 71 0.840 60.846 7.876 3.649 -99.200 -91.000 TYR 72 0.840 54.323 11.963 2.101 -99.200 -91.000 HIS 76 0.900 53.973 8.377 -5.712 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jwoA14 GLY 406 HA2 0.00 -0.04 0.19 -0.51 4.01 3.65 2jwoA14 GLY 406 HA3 0.00 -0.01 0.11 -0.51 4.01 3.59 2jwoA14 PRO 407 HA 0.00 0.02 0.52 -0.51 4.44 4.47 2jwoA14 PRO 407 HB2 0.00 -0.06 0.06 -0.04 2.28 2.24 2jwoA14 PRO 407 HB3 0.00 0.03 0.12 -0.04 2.02 2.14 2jwoA14 PRO 407 HG2 0.01 0.04 0.15 -0.04 2.03 2.18 2jwoA14 PRO 407 HG3 0.00 0.04 0.10 -0.04 2.03 2.13 2jwoA14 PRO 407 HD2 0.00 0.11 0.18 -0.04 3.68 3.93 2jwoA14 PRO 407 HD3 0.00 0.12 0.16 -0.04 3.65 3.89 2jwoA14 LEU 408 H 0.00 0.10 0.25 -0.55 8.37 8.18 2jwoA14 LEU 408 HA 0.01 0.23 0.83 -0.75 4.35 4.66 2jwoA14 LEU 408 HB2 -0.00 0.01 0.09 -0.04 1.64 1.69 2jwoA14 LEU 408 HB3 0.00 0.09 -0.13 -0.04 1.64 1.56 2jwoA14 LEU 408 HG -0.00 -0.08 -0.06 -0.04 1.64 1.46 2jwoA14 LEU 408 HD13 -0.01 -0.00 -0.05 -0.04 0.93 0.83 2jwoA14 LEU 408 HD23 -0.00 0.01 0.07 -0.04 0.89 0.93 2jwoA14 GLY 409 H 0.00 -0.05 0.11 -0.55 8.43 7.94 2jwoA14 GLY 409 HA2 -0.01 0.19 0.55 -0.51 4.01 4.22 2jwoA14 GLY 409 HA3 0.00 -0.01 0.28 -0.51 4.01 3.77 2jwoA14 SER 410 H 0.01 -0.06 -0.15 -0.55 8.46 7.71 2jwoA14 SER 410 HA 0.01 0.03 0.37 -0.75 4.49 4.15 2jwoA14 SER 410 HB2 0.00 -0.03 0.06 -0.04 3.95 3.94 2jwoA14 SER 410 HB3 0.01 -0.01 0.04 -0.04 3.93 3.92 2jwoA14 PRO 411 HA 0.06 0.05 0.36 -0.51 4.44 4.40 2jwoA14 PRO 411 HB2 0.05 0.02 0.17 -0.04 2.28 2.48 2jwoA14 PRO 411 HB3 0.04 -0.01 0.06 -0.04 2.02 2.07 2jwoA14 PRO 411 HG2 0.02 0.14 -0.01 -0.04 2.03 2.14 2jwoA14 PRO 411 HG3 0.02 0.08 0.04 -0.04 2.03 2.13 2jwoA14 PRO 411 HD2 0.01 -0.18 -0.63 -0.04 3.68 2.84 2jwoA14 PRO 411 HD3 0.02 0.08 -0.04 -0.04 3.65 3.67 2jwoA14 GLU 412 H 0.06 0.67 0.13 -0.55 8.60 8.92 2jwoA14 GLU 412 HA -0.13 0.08 0.80 -0.75 4.29 4.29 2jwoA14 GLU 412 HB2 -0.04 0.10 -0.30 -0.04 2.09 1.81 2jwoA14 GLU 412 HB3 0.00 0.05 0.05 -0.04 1.99 2.04 2jwoA14 GLU 412 HG2 -0.14 -0.01 -0.15 -0.04 2.34 2.00 2jwoA14 GLU 412 HG3 -0.20 -0.01 0.08 -0.04 2.34 2.17 2jwoA14 PHE 413 H -0.77 0.18 0.15 -0.55 8.34 7.35 2jwoA14 PHE 413 HA 0.12 0.17 0.88 -0.75 4.62 5.04 2jwoA14 PHE 413 HB2 0.06 -0.06 -0.02 -0.04 3.15 3.09 2jwoA14 PHE 413 HB3 0.06 0.06 -0.12 -0.04 3.06 3.03 2jwoA14 PHE 413 HD2 0.02 0.02 -0.27 -0.04 7.28 7.00 2jwoA14 PHE 413 HE2 0.00 0.02 -0.03 -0.04 7.38 7.33 2jwoA14 PHE 413 HZ 0.00 0.01 -0.01 -0.04 7.32 7.28 2jwoA14 GLY 414 H 0.27 0.08 -0.12 -0.55 8.43 8.12 2jwoA14 GLY 414 HA2 0.10 0.11 0.37 -0.51 4.01 4.08 2jwoA14 GLY 414 HA3 -0.00 0.09 0.38 -0.51 4.01 3.97 2jwoA14 TYR 415 H 0.02 0.13 0.11 -0.55 8.29 7.99 2jwoA14 TYR 415 HA -0.21 0.22 0.81 -0.75 4.56 4.63 2jwoA14 TYR 415 HB2 -0.40 0.02 0.08 -0.04 3.06 2.72 2jwoA14 TYR 415 HB3 -1.11 -0.01 0.01 -0.04 2.98 1.84 2jwoA14 TYR 415 HD2 -0.28 -0.05 0.05 -0.04 7.15 6.83 2jwoA14 TYR 415 HE2 -0.14 -0.14 -0.11 -0.04 6.85 6.43 2jwoA14 TRP 416 H 0.03 -0.00 0.08 -0.55 7.97 7.53 2jwoA14 TRP 416 HA 0.03 0.13 0.55 -0.75 4.62 4.58 2jwoA14 TRP 416 HB2 0.07 0.03 0.27 -0.04 3.23 3.55 2jwoA14 TRP 416 HB3 0.03 0.08 0.31 -0.04 3.23 3.61 2jwoA14 TRP 416 HD1 0.04 0.09 0.09 -0.04 7.22 7.39 2jwoA14 TRP 416 HE1 -0.02 0.08 0.03 -0.04 10.20 10.25 2jwoA14 TRP 416 HE3 -0.17 0.30 -0.32 -0.04 7.59 7.35 2jwoA14 TRP 416 HZ2 -0.07 0.06 0.03 -0.04 7.44 7.41 2jwoA14 TRP 416 HZ3 -0.59 0.01 -0.30 -0.04 7.13 6.21 2jwoA14 TRP 416 HH2 -0.05 0.04 -0.11 -0.04 7.19 7.03 2jwoA14 ILE 417 H 0.25 0.44 -0.39 -0.55 8.25 8.00 2jwoA14 ILE 417 HA 0.17 0.23 0.75 -0.75 4.18 4.58 2jwoA14 ILE 417 HB 0.05 -0.04 0.06 -0.04 1.89 1.92 2jwoA14 ILE 417 HG12 -0.00 0.15 -0.10 -0.04 1.49 1.50 2jwoA14 ILE 417 HG13 0.07 -0.07 -0.17 -0.04 1.21 1.00 2jwoA14 ILE 417 HG23 0.14 0.01 -0.41 -0.04 0.93 0.64 2jwoA14 ILE 417 HD13 -0.03 -0.03 -0.21 -0.04 0.88 0.56 2jwoA14 THR 418 H 0.06 0.21 0.03 -0.55 8.28 8.04 2jwoA14 THR 418 HA 0.16 0.02 0.83 -0.75 4.39 4.65 2jwoA14 THR 418 HB 0.05 0.28 0.20 -0.04 4.32 4.81 2jwoA14 THR 418 HG23 0.08 0.02 -0.09 -0.04 1.22 1.18 2jwoA14 CYS 419 H 0.15 0.16 0.04 -0.55 8.50 8.30 2jwoA14 CYS 419 HA -0.07 0.15 0.42 -0.75 4.58 4.32 2jwoA14 CYS 419 HB2 -0.16 -0.08 0.25 -0.04 2.97 2.94 2jwoA14 CYS 419 HB3 -0.40 -0.04 0.24 -0.04 2.97 2.73 2jwoA14 CYS 420 H 0.08 -0.10 -0.53 -0.55 8.50 7.41 2jwoA14 CYS 420 HA 0.02 0.20 0.84 -0.75 4.58 4.89 2jwoA14 CYS 420 HB2 0.07 -0.08 -0.11 -0.04 2.97 2.81 2jwoA14 CYS 420 HB3 0.04 -0.14 -0.05 -0.04 2.97 2.79 2jwoA14 PRO 421 HA -0.01 0.17 0.51 -0.51 4.44 4.61 2jwoA14 PRO 421 HB2 -0.01 0.07 0.05 -0.04 2.28 2.34 2jwoA14 PRO 421 HB3 -0.03 0.05 0.11 -0.04 2.02 2.10 2jwoA14 PRO 421 HG2 -0.01 0.07 0.01 -0.04 2.03 2.06 2jwoA14 PRO 421 HG3 -0.04 0.06 0.06 -0.04 2.03 2.07 2jwoA14 PRO 421 HD2 0.00 0.07 0.15 -0.04 3.68 3.86 2jwoA14 PRO 421 HD3 -0.03 0.11 0.19 -0.04 3.65 3.88 2jwoA14 THR 422 H 0.03 0.00 -0.38 -0.55 8.28 7.38 2jwoA14 THR 422 HA 0.03 0.25 0.72 -0.75 4.39 4.64 2jwoA14 THR 422 HB 0.02 0.06 -0.16 -0.04 4.32 4.19 2jwoA14 THR 422 HG23 0.03 -0.01 -0.06 -0.04 1.22 1.14 2jwoA14 CYS 423 H 0.06 0.24 -0.21 -0.55 8.50 8.05 2jwoA14 CYS 423 HA 0.10 0.18 0.72 -0.75 4.58 4.82 2jwoA14 CYS 423 HB2 0.12 -0.08 -0.00 -0.04 2.97 2.97 2jwoA14 CYS 423 HB3 0.12 0.06 0.11 -0.04 2.97 3.22 2jwoA14 ASP 424 H 0.12 0.09 0.07 -0.55 8.40 8.13 2jwoA14 ASP 424 HA 0.10 0.23 0.60 -0.75 4.63 4.80 2jwoA14 ASP 424 HB2 0.08 -0.02 -0.05 -0.04 2.71 2.68 2jwoA14 ASP 424 HB3 0.08 -0.00 0.14 -0.04 2.70 2.87 2jwoA14 VAL 425 H 0.15 0.09 0.03 -0.55 8.24 7.96 2jwoA14 VAL 425 HA 0.17 0.04 0.48 -0.75 4.13 4.07 2jwoA14 VAL 425 HB -0.00 0.16 0.26 -0.04 2.12 2.50 2jwoA14 VAL 425 HG13 -0.63 -0.02 -0.05 -0.04 0.97 0.23 2jwoA14 VAL 425 HG23 -0.16 -0.03 0.05 -0.04 0.95 0.78 2jwoA14 ASP 426 H 0.26 0.25 0.20 -0.55 8.40 8.56 2jwoA14 ASP 426 HA 0.11 0.11 0.72 -0.75 4.63 4.82 2jwoA14 ASP 426 HB2 0.05 0.13 -0.09 -0.04 2.71 2.76 2jwoA14 ASP 426 HB3 -0.12 -0.13 0.01 -0.04 2.70 2.42 2jwoA14 ILE 427 H -2.18 0.23 0.16 -0.55 8.25 5.90 2jwoA14 ILE 427 HA -0.14 0.07 0.38 -0.75 4.18 3.74 2jwoA14 ILE 427 HB -1.77 -0.04 0.15 -0.04 1.89 0.20 2jwoA14 ILE 427 HG12 -0.14 0.04 -0.03 -0.04 1.49 1.32 2jwoA14 ILE 427 HG13 -0.03 0.12 0.12 -0.04 1.21 1.38 2jwoA14 ILE 427 HG23 -0.63 -0.02 0.01 -0.04 0.93 0.26 2jwoA14 ILE 427 HD13 0.29 -0.01 0.02 -0.04 0.88 1.15 2jwoA14 ASN 428 H -0.33 0.01 -0.43 -0.55 8.53 7.23 2jwoA14 ASN 428 HA -0.10 0.06 0.35 -0.75 4.76 4.32 2jwoA14 ASN 428 HB2 -0.13 -0.02 0.08 -0.04 2.88 2.77 2jwoA14 ASN 428 HB3 -0.07 -0.01 -0.01 -0.04 2.79 2.66 2jwoA14 ASN 428 HD21 -0.06 -0.00 0.11 -0.04 7.03 7.04 2jwoA14 ASN 428 HD22 -0.03 -0.00 0.05 -0.04 7.74 7.71 2jwoA14 THR 429 H 0.00 0.36 -0.42 -0.55 8.28 7.67 2jwoA14 THR 429 HA 0.01 0.18 0.75 -0.75 4.39 4.57 2jwoA14 THR 429 HB 0.02 0.01 -0.17 -0.04 4.32 4.14 2jwoA14 THR 429 HG23 0.09 0.01 -0.03 -0.04 1.22 1.25 2jwoA14 TRP 430 H 0.17 0.12 0.08 -0.55 7.97 7.79 2jwoA14 TRP 430 HA 0.08 0.14 0.83 -0.75 4.62 4.91 2jwoA14 TRP 430 HB2 0.19 -0.07 -0.15 -0.04 3.23 3.16 2jwoA14 TRP 430 HB3 0.22 -0.09 -0.24 -0.04 3.23 3.08 2jwoA14 TRP 430 HD1 0.10 0.01 0.01 -0.04 7.22 7.31 2jwoA14 TRP 430 HE1 0.05 -0.11 0.02 -0.04 10.20 10.12 2jwoA14 TRP 430 HE3 0.42 0.02 -0.45 -0.04 7.59 7.54 2jwoA14 TRP 430 HZ2 0.09 -0.20 -0.01 -0.04 7.44 7.29 2jwoA14 TRP 430 HZ3 0.15 -0.12 -0.43 -0.04 7.13 6.69 2jwoA14 TRP 430 HH2 0.08 0.20 -0.40 -0.04 7.19 7.03 2jwoA14 VAL 431 H -1.95 0.15 0.14 -0.55 8.24 6.04 2jwoA14 VAL 431 HA -0.20 0.17 0.61 -0.75 4.13 3.95 2jwoA14 VAL 431 HB -0.37 0.09 -0.02 -0.04 2.12 1.78 2jwoA14 VAL 431 HG13 -0.17 0.03 -0.33 -0.04 0.97 0.46 2jwoA14 VAL 431 HG23 -0.57 -0.03 -0.20 -0.04 0.95 0.11 2jwoA14 PRO 432 HA -0.02 -0.01 0.30 -0.51 4.44 4.21 2jwoA14 PRO 432 HB2 0.00 0.17 0.07 -0.04 2.28 2.48 2jwoA14 PRO 432 HB3 0.15 -0.02 -0.49 -0.04 2.02 1.62 2jwoA14 PRO 432 HG2 -0.12 0.01 0.13 -0.04 2.03 2.00 2jwoA14 PRO 432 HG3 0.01 0.19 0.10 -0.04 2.03 2.28 2jwoA14 PRO 432 HD2 -0.21 0.11 0.16 -0.04 3.68 3.69 2jwoA14 PRO 432 HD3 0.01 0.11 0.14 -0.04 3.65 3.86 2jwoA14 PHE 433 H -0.34 0.11 0.25 -0.55 8.34 7.80 2jwoA14 PHE 433 HA -0.32 0.17 0.58 -0.75 4.62 4.30 2jwoA14 PHE 433 HB2 -0.61 0.06 0.12 -0.04 3.15 2.67 2jwoA14 PHE 433 HB3 -0.83 -0.10 -0.01 -0.04 3.06 2.08 2jwoA14 PHE 433 HD2 -0.29 -0.02 0.04 -0.04 7.28 6.96 2jwoA14 PHE 433 HE2 -0.12 0.00 0.01 -0.04 7.38 7.23 2jwoA14 PHE 433 HZ -0.09 0.02 0.01 -0.04 7.32 7.22 2jwoA14 TYR 434 H -0.13 0.03 0.04 -0.55 8.29 7.68 2jwoA14 TYR 434 HA 0.14 0.05 0.66 -0.75 4.56 4.65 2jwoA14 TYR 434 HB2 0.15 0.06 0.11 -0.04 3.06 3.34 2jwoA14 TYR 434 HB3 0.11 -0.02 0.12 -0.04 2.98 3.14 2jwoA14 TYR 434 HD2 0.20 0.10 0.01 -0.04 7.15 7.42 2jwoA14 TYR 434 HE2 0.21 -0.10 -0.01 -0.04 6.85 6.92 2jwoA14 SER 435 H 0.19 0.09 0.18 -0.55 8.46 8.37 2jwoA14 SER 435 HA 0.07 0.19 0.40 -0.75 4.49 4.40 2jwoA14 SER 435 HB2 0.06 0.05 0.05 -0.04 3.95 4.06 2jwoA14 SER 435 HB3 0.08 0.01 0.10 -0.04 3.93 4.07 2jwoA14 THR 436 H 0.15 -0.05 -0.12 -0.55 8.28 7.70 2jwoA14 THR 436 HA 0.07 0.14 0.48 -0.75 4.39 4.33 2jwoA14 THR 436 HB 0.05 0.06 0.01 -0.04 4.32 4.40 2jwoA14 THR 436 HG23 0.06 -0.00 0.00 -0.04 1.22 1.24 2jwoA14 GLU 437 H 0.20 -0.06 -0.39 -0.55 8.60 7.81 2jwoA14 GLU 437 HA 0.10 0.15 0.80 -0.75 4.29 4.59 2jwoA14 GLU 437 HB2 0.39 -0.15 0.10 -0.04 2.09 2.39 2jwoA14 GLU 437 HB3 0.19 0.25 0.01 -0.04 1.99 2.39 2jwoA14 GLU 437 HG2 0.08 0.09 -0.27 -0.04 2.34 2.19 2jwoA14 GLU 437 HG3 0.08 -0.13 -0.09 -0.04 2.34 2.16 2jwoA14 LEU 438 H 0.09 0.19 0.10 -0.55 8.37 8.20 2jwoA14 LEU 438 HA 0.08 0.19 0.56 -0.75 4.35 4.43 2jwoA14 LEU 438 HB2 0.06 0.01 0.09 -0.04 1.64 1.76 2jwoA14 LEU 438 HB3 0.07 -0.02 0.01 -0.04 1.64 1.66 2jwoA14 LEU 438 HG 0.04 0.03 0.08 -0.04 1.64 1.76 2jwoA14 LEU 438 HD13 0.04 0.02 -0.08 -0.04 0.93 0.87 2jwoA14 LEU 438 HD23 0.03 -0.01 0.02 -0.04 0.89 0.89 2jwoA14 ASN 439 H 0.16 0.13 -0.23 -0.55 8.53 8.04 2jwoA14 ASN 439 HA 0.35 0.07 0.50 -0.75 4.76 4.93 2jwoA14 ASN 439 HB2 0.10 -0.07 -0.21 -0.04 2.88 2.66 2jwoA14 ASN 439 HB3 0.15 -0.03 -0.06 -0.04 2.79 2.80 2jwoA14 ASN 439 HD21 0.08 -0.08 -0.15 -0.04 7.03 6.84 2jwoA14 ASN 439 HD22 0.08 -0.00 -0.01 -0.04 7.74 7.76 2jwoA14 LYS 440 H 0.46 0.08 -0.00 -0.55 8.42 8.40 2jwoA14 LYS 440 HA -1.09 -0.05 0.31 -0.75 4.32 2.74 2jwoA14 LYS 440 HB2 -0.59 0.24 0.06 -0.04 1.87 1.55 2jwoA14 LYS 440 HB3 -1.25 -0.05 0.07 -0.04 1.79 0.52 2jwoA14 LYS 440 HG2 0.08 -0.03 -0.08 -0.04 1.46 1.39 2jwoA14 LYS 440 HG3 -0.02 -0.06 -0.62 -0.04 1.46 0.72 2jwoA14 LYS 440 HD2 0.00 0.02 -0.09 -0.04 1.69 1.58 2jwoA14 LYS 440 HD3 -0.21 0.05 -0.07 -0.04 1.68 1.41 2jwoA14 LYS 440 HE2 -0.46 -0.06 -0.01 -0.04 2.99 2.42 2jwoA14 LYS 440 HE3 0.25 0.01 -0.02 -0.04 2.99 3.19 2jwoA14 PRO 441 HA -0.02 0.07 0.42 -0.51 4.44 4.40 2jwoA14 PRO 441 HB2 0.01 -0.07 -0.02 -0.04 2.28 2.15 2jwoA14 PRO 441 HB3 -0.81 0.01 0.07 -0.04 2.02 1.25 2jwoA14 PRO 441 HG2 -0.37 0.08 -0.00 -0.04 2.03 1.70 2jwoA14 PRO 441 HG3 -1.07 0.06 0.01 -0.04 2.03 0.98 2jwoA14 PRO 441 HD2 -1.95 0.11 0.13 -0.04 3.68 1.93 2jwoA14 PRO 441 HD3 -2.50 0.07 0.07 -0.04 3.65 1.24 2jwoA14 ALA 442 H 0.29 -0.01 0.09 -0.55 8.40 8.22 2jwoA14 ALA 442 HA 0.12 0.27 0.84 -0.75 4.34 4.81 2jwoA14 ALA 442 HB3 -0.39 0.00 0.09 -0.04 1.41 1.07 2jwoA14 MET 443 H 0.49 0.22 -0.10 -0.55 8.47 8.53 2jwoA14 MET 443 HA 0.14 0.02 -0.17 -0.75 4.52 3.75 2jwoA14 MET 443 HB2 0.18 0.04 -0.03 -0.04 2.15 2.30 2jwoA14 MET 443 HB3 0.42 -0.01 -0.28 -0.04 2.03 2.12 2jwoA14 MET 443 HG2 -0.17 -0.17 -0.39 -0.04 2.63 1.85 2jwoA14 MET 443 HG3 0.28 -0.11 -0.21 -0.04 2.56 2.48 2jwoA14 MET 443 HE3 -0.20 0.02 0.00 -0.04 2.10 1.88 2jwoA14 ILE 444 H -0.07 0.63 0.30 -0.55 8.25 8.56 2jwoA14 ILE 444 HA -0.35 0.19 0.84 -0.75 4.18 4.11 2jwoA14 ILE 444 HB -0.32 0.08 0.00 -0.04 1.89 1.61 2jwoA14 ILE 444 HG12 -0.15 0.18 -0.02 -0.04 1.49 1.46 2jwoA14 ILE 444 HG13 -0.25 -0.12 -0.08 -0.04 1.21 0.72 2jwoA14 ILE 444 HG23 -0.19 0.01 -0.17 -0.04 0.93 0.54 2jwoA14 ILE 444 HD13 -0.38 0.01 -0.14 -0.04 0.88 0.33 2jwoA14 TYR 445 H -0.56 0.16 0.12 -0.55 8.29 7.46 2jwoA14 TYR 445 HA -0.92 0.29 0.70 -0.75 4.56 3.87 2jwoA14 TYR 445 HB2 -1.09 -0.07 0.05 -0.04 3.06 1.92 2jwoA14 TYR 445 HB3 -0.47 0.02 0.17 -0.04 2.98 2.66 2jwoA14 TYR 445 HD2 -0.54 -0.01 -0.16 -0.04 7.15 6.40 2jwoA14 TYR 445 HE2 -0.02 0.02 -0.02 -0.04 6.85 6.80 2jwoA14 CYS 446 H -0.76 0.39 0.35 -0.55 8.50 7.93 2jwoA14 CYS 446 HA -0.14 0.18 0.40 -0.75 4.58 4.27 2jwoA14 CYS 446 HB2 -0.49 0.06 0.14 -0.04 2.97 2.64 2jwoA14 CYS 446 HB3 -0.14 -0.22 0.20 -0.04 2.97 2.77 2jwoA14 SER 447 H -0.21 0.07 0.18 -0.55 8.46 7.96 2jwoA14 SER 447 HA -0.09 0.26 0.77 -0.75 4.49 4.67 2jwoA14 SER 447 HB2 -0.37 0.17 0.04 -0.04 3.95 3.76 2jwoA14 SER 447 HB3 -1.42 -0.08 -0.02 -0.04 3.93 2.37 2jwoA14 HIS 448 H 0.03 0.15 -0.47 -0.55 8.41 7.57 2jwoA14 HIS 448 HA 0.09 0.19 0.86 -0.75 4.63 5.02 2jwoA14 HIS 448 HB2 0.20 0.01 -0.12 -0.04 3.26 3.32 2jwoA14 HIS 448 HB3 -0.22 -0.09 0.08 -0.04 3.20 2.92 2jwoA14 HIS 448 HD2 -0.18 -0.06 -0.45 -0.04 6.97 6.24 2jwoA14 HIS 448 HE1 0.02 0.01 -0.03 -0.04 7.75 7.70 2jwoA14 GLY 449 H -0.09 0.18 -0.00 -0.55 8.43 7.97 2jwoA14 GLY 449 HA2 -0.01 0.04 0.29 -0.51 4.01 3.83 2jwoA14 GLY 449 HA3 0.06 -0.03 0.40 -0.51 4.01 3.93 2jwoA14 ASP 450 H 0.02 0.06 0.18 -0.55 8.40 8.10 2jwoA14 ASP 450 HA 0.06 0.04 0.40 -0.75 4.63 4.38 2jwoA14 ASP 450 HB2 -0.01 -0.09 0.21 -0.04 2.71 2.78 2jwoA14 ASP 450 HB3 0.03 0.11 0.06 -0.04 2.70 2.87 2jwoA14 GLY 451 H -0.04 -0.01 -0.03 -0.55 8.43 7.80 2jwoA14 GLY 451 HA2 -0.22 -0.16 0.27 -0.51 4.01 3.38 2jwoA14 GLY 451 HA3 -0.63 0.36 0.80 -0.51 4.01 4.03 2jwoA14 HIS 452 H -0.29 0.04 0.23 -0.55 8.41 7.85 2jwoA14 HIS 452 HA -0.15 0.25 0.88 -0.75 4.63 4.86 2jwoA14 HIS 452 HB2 -0.04 0.02 0.10 -0.04 3.26 3.31 2jwoA14 HIS 452 HB3 -0.07 0.04 -0.07 -0.04 3.20 3.06 2jwoA14 HIS 452 HD2 -0.04 0.11 -0.10 -0.04 6.97 6.90 2jwoA14 HIS 452 HE1 0.30 -0.10 0.01 -0.04 7.75 7.92 2jwoA14 TRP 453 H 0.23 0.15 0.14 -0.55 7.97 7.94 2jwoA14 TRP 453 HA -0.20 0.43 0.74 -0.75 4.62 4.84 2jwoA14 TRP 453 HB2 -0.12 -0.02 0.16 -0.04 3.23 3.20 2jwoA14 TRP 453 HB3 -0.20 -0.04 -0.07 -0.04 3.23 2.88 2jwoA14 TRP 453 HD1 0.01 -0.02 -0.10 -0.04 7.22 7.07 2jwoA14 TRP 453 HE1 0.17 0.03 -0.11 -0.04 10.20 10.25 2jwoA14 TRP 453 HE3 -0.11 -0.17 -0.45 -0.04 7.59 6.81 2jwoA14 TRP 453 HZ2 -0.01 0.01 -0.07 -0.04 7.44 7.33 2jwoA14 TRP 453 HZ3 -0.04 0.20 -0.04 -0.04 7.13 7.20 2jwoA14 TRP 453 HH2 -0.03 0.00 -0.04 -0.04 7.19 7.08 2jwoA14 VAL 454 H -0.20 0.61 0.34 -0.55 8.24 8.44 2jwoA14 VAL 454 HA -0.23 0.10 0.91 -0.75 4.13 4.16 2jwoA14 VAL 454 HB -0.08 -0.06 0.08 -0.04 2.12 2.02 2jwoA14 VAL 454 HG13 -0.08 -0.02 -0.20 -0.04 0.97 0.62 2jwoA14 VAL 454 HG23 -0.25 -0.00 0.02 -0.04 0.95 0.67 2jwoA14 HIS 455 H -0.68 0.07 0.14 -0.55 8.41 7.40 2jwoA14 HIS 455 HA 0.10 0.05 0.13 -0.75 4.63 4.15 2jwoA14 HIS 455 HB2 0.10 -0.02 0.02 -0.04 3.26 3.32 2jwoA14 HIS 455 HB3 0.14 -0.09 0.06 -0.04 3.20 3.28 2jwoA14 HIS 455 HD2 0.01 -0.03 -0.06 -0.04 6.97 6.84 2jwoA14 HIS 455 HE1 0.07 0.35 0.08 -0.04 7.75 8.20 2jwoA14 ALA 456 H 0.22 0.06 0.15 -0.55 8.40 8.28 2jwoA14 ALA 456 HA -0.01 0.29 0.70 -0.75 4.34 4.57 2jwoA14 ALA 456 HB3 -0.04 0.04 0.06 -0.04 1.41 1.43 2jwoA14 GLN 457 H 0.36 0.05 0.09 -0.55 8.47 8.43 2jwoA14 GLN 457 HA 0.07 0.06 0.32 -0.75 4.36 4.06 2jwoA14 GLN 457 HB2 -0.09 0.12 0.05 -0.04 2.15 2.18 2jwoA14 GLN 457 HB3 0.12 0.00 0.08 -0.04 2.02 2.18 2jwoA14 GLN 457 HG2 0.43 0.01 0.05 -0.04 2.40 2.85 2jwoA14 GLN 457 HG3 0.29 -0.28 0.03 -0.04 2.39 2.38 2jwoA14 GLN 457 HE21 -0.01 0.02 -0.02 -0.04 6.97 6.92 2jwoA14 GLN 457 HE22 0.13 0.07 -0.06 -0.04 7.69 7.80 2jwoA14 CYS 458 H 0.20 -0.03 -0.64 -0.55 8.50 7.48 2jwoA14 CYS 458 HA 0.12 0.10 0.33 -0.75 4.58 4.38 2jwoA14 CYS 458 HB2 0.21 0.06 -0.19 -0.04 2.97 3.01 2jwoA14 CYS 458 HB3 0.16 0.03 -0.07 -0.04 2.97 3.05 2jwoA14 MET 459 H 0.12 0.37 -0.70 -0.55 8.47 7.71 2jwoA14 MET 459 HA 0.09 0.13 0.65 -0.75 4.52 4.64 2jwoA14 MET 459 HB2 0.21 0.11 0.01 -0.04 2.15 2.44 2jwoA14 MET 459 HB3 0.19 0.02 0.06 -0.04 2.03 2.26 2jwoA14 MET 459 HG2 0.12 -0.18 -0.44 -0.04 2.63 2.09 2jwoA14 MET 459 HG3 0.13 0.17 -0.03 -0.04 2.56 2.79 2jwoA14 MET 459 HE3 0.07 -0.01 -0.05 -0.04 2.10 2.06 2jwoA14 ASP 460 H 0.06 0.26 -0.54 -0.55 8.40 7.64 2jwoA14 ASP 460 HA 0.02 0.01 0.33 -0.75 4.63 4.24 2jwoA14 ASP 460 HB2 0.03 -0.03 -0.12 -0.04 2.71 2.55 2jwoA14 ASP 460 HB3 0.05 0.22 -0.06 -0.04 2.70 2.86 2jwoA14 LEU 461 H 0.04 0.03 -0.03 -0.55 8.37 7.86 2jwoA14 LEU 461 HA 0.08 0.25 0.80 -0.75 4.35 4.73 2jwoA14 LEU 461 HB2 0.08 0.03 -0.34 -0.04 1.64 1.37 2jwoA14 LEU 461 HB3 0.06 -0.13 -0.04 -0.04 1.64 1.48 2jwoA14 LEU 461 HG 0.19 0.22 -0.46 -0.04 1.64 1.56 2jwoA14 LEU 461 HD13 -0.16 -0.02 -0.05 -0.04 0.93 0.65 2jwoA14 LEU 461 HD23 0.19 -0.02 -0.01 -0.04 0.89 1.01 2jwoA14 GLU 462 H 0.06 0.17 0.14 -0.55 8.60 8.42 2jwoA14 GLU 462 HA 0.01 0.27 0.86 -0.75 4.29 4.67 2jwoA14 GLU 462 HB2 0.02 0.18 -0.15 -0.04 2.09 2.10 2jwoA14 GLU 462 HB3 0.04 -0.22 0.11 -0.04 1.99 1.87 2jwoA14 GLU 462 HG2 0.04 -0.07 0.06 -0.04 2.34 2.33 2jwoA14 GLU 462 HG3 0.04 -0.11 0.21 -0.04 2.34 2.44 2jwoA14 GLU 463 H 0.09 0.29 0.15 -0.55 8.60 8.58 2jwoA14 GLU 463 HA 0.29 0.05 0.37 -0.75 4.29 4.25 2jwoA14 GLU 463 HB2 0.18 -0.04 0.16 -0.04 2.09 2.34 2jwoA14 GLU 463 HB3 0.20 0.14 0.17 -0.04 1.99 2.47 2jwoA14 GLU 463 HG2 0.11 0.09 0.12 -0.04 2.34 2.61 2jwoA14 GLU 463 HG3 0.09 -0.20 0.06 -0.04 2.34 2.25 2jwoA14 ARG 464 H 0.07 0.00 -0.48 -0.55 8.46 7.51 2jwoA14 ARG 464 HA 0.07 0.17 0.59 -0.75 4.34 4.42 2jwoA14 ARG 464 HB2 0.04 -0.08 0.13 -0.04 1.90 1.95 2jwoA14 ARG 464 HB3 0.04 0.10 0.01 -0.04 1.80 1.91 2jwoA14 ARG 464 HG2 0.04 0.08 0.01 -0.04 1.67 1.77 2jwoA14 ARG 464 HG3 0.06 -0.05 -0.08 -0.04 1.67 1.56 2jwoA14 ARG 464 HD2 0.05 -0.03 0.02 -0.04 3.22 3.21 2jwoA14 ARG 464 HD3 0.03 0.02 0.03 -0.04 3.22 3.26 2jwoA14 THR 465 H 0.04 0.06 0.02 -0.55 8.28 7.86 2jwoA14 THR 465 HA -0.00 0.09 0.36 -0.75 4.39 4.09 2jwoA14 THR 465 HB 0.05 -0.11 0.15 -0.04 4.32 4.37 2jwoA14 THR 465 HG23 0.06 0.04 0.01 -0.04 1.22 1.29 2jwoA14 LEU 466 H 0.06 0.31 -0.50 -0.55 8.37 7.69 2jwoA14 LEU 466 HA -0.05 0.08 0.36 -0.75 4.35 3.99 2jwoA14 LEU 466 HB2 0.03 0.08 0.04 -0.04 1.64 1.75 2jwoA14 LEU 466 HB3 -0.02 0.06 -0.03 -0.04 1.64 1.61 2jwoA14 LEU 466 HG -0.14 -0.00 -0.01 -0.04 1.64 1.44 2jwoA14 LEU 466 HD13 -0.43 -0.03 -0.02 -0.04 0.93 0.42 2jwoA14 LEU 466 HD23 -0.13 0.03 -0.07 -0.04 0.89 0.68 2jwoA14 ILE 467 H 0.06 0.25 -0.24 -0.55 8.25 7.78 2jwoA14 ILE 467 HA 0.02 0.03 0.43 -0.75 4.18 3.91 2jwoA14 ILE 467 HB 0.06 0.13 0.34 -0.04 1.89 2.38 2jwoA14 ILE 467 HG12 0.04 -0.02 0.04 -0.04 1.49 1.51 2jwoA14 ILE 467 HG13 0.03 0.02 0.06 -0.04 1.21 1.28 2jwoA14 ILE 467 HG23 0.07 -0.01 -0.06 -0.04 0.93 0.90 2jwoA14 ILE 467 HD13 0.05 0.01 0.05 -0.04 0.88 0.94 2jwoA14 HIS 468 H 0.16 0.60 -0.04 -0.55 8.41 8.59 2jwoA14 HIS 468 HA 0.01 0.02 0.36 -0.75 4.63 4.26 2jwoA14 HIS 468 HB2 0.02 -0.06 0.05 -0.04 3.26 3.23 2jwoA14 HIS 468 HB3 0.02 -0.05 0.14 -0.04 3.20 3.27 2jwoA14 HIS 468 HD2 0.02 -0.05 -0.03 -0.04 6.97 6.87 2jwoA14 HIS 468 HE1 0.07 -0.01 -0.06 -0.04 7.75 7.70 2jwoA14 LEU 469 H 0.19 0.61 -0.20 -0.55 8.37 8.43 2jwoA14 LEU 469 HA -0.21 0.17 0.40 -0.75 4.35 3.96 2jwoA14 LEU 469 HB2 0.04 0.12 0.22 -0.04 1.64 1.97 2jwoA14 LEU 469 HB3 -0.08 -0.06 -0.02 -0.04 1.64 1.44 2jwoA14 LEU 469 HG 0.28 -0.01 0.01 -0.04 1.64 1.88 2jwoA14 LEU 469 HD13 -0.14 -0.04 -0.10 -0.04 0.93 0.61 2jwoA14 LEU 469 HD23 0.02 -0.02 -0.06 -0.04 0.89 0.79 2jwoA14 SER 470 H -0.05 0.30 -0.64 -0.55 8.46 7.53 2jwoA14 SER 470 HA -0.06 0.04 0.65 -0.75 4.49 4.36 2jwoA14 SER 470 HB2 -0.03 0.06 0.10 -0.04 3.95 4.04 2jwoA14 SER 470 HB3 -0.02 0.04 0.09 -0.04 3.93 4.01 2jwoA14 GLU 471 H -0.10 0.48 -0.23 -0.55 8.60 8.20 2jwoA14 GLU 471 HA -0.04 0.03 0.66 -0.75 4.29 4.19 2jwoA14 GLU 471 HB2 -0.03 0.11 0.11 -0.04 2.09 2.24 2jwoA14 GLU 471 HB3 -0.05 -0.02 0.20 -0.04 1.99 2.09 2jwoA14 GLU 471 HG2 -0.01 -0.05 0.10 -0.04 2.34 2.33 2jwoA14 GLU 471 HG3 -0.01 0.01 0.05 -0.04 2.34 2.35 2jwoA14 GLY 472 H -0.09 0.15 -0.78 -0.55 8.43 7.16 2jwoA14 GLY 472 HA2 -0.06 -0.10 0.26 -0.51 4.01 3.60 2jwoA14 GLY 472 HA3 -0.06 0.15 0.79 -0.51 4.01 4.37 2jwoA14 SER 473 H -0.06 0.04 0.08 -0.55 8.46 7.97 2jwoA14 SER 473 HA -0.04 -0.08 0.41 -0.75 4.49 4.02 2jwoA14 SER 473 HB2 -0.05 -0.04 -0.29 -0.04 3.95 3.52 2jwoA14 SER 473 HB3 -0.11 0.19 0.19 -0.04 3.93 4.16 2jwoA14 ASN 474 H -0.05 0.06 0.04 -0.55 8.53 8.04 2jwoA14 ASN 474 HA -0.04 0.32 0.82 -0.75 4.76 5.11 2jwoA14 ASN 474 HB2 -0.08 0.02 0.20 -0.04 2.88 2.98 2jwoA14 ASN 474 HB3 -0.08 0.10 -0.02 -0.04 2.79 2.74 2jwoA14 ASN 474 HD21 -0.07 -0.05 0.01 -0.04 7.03 6.88 2jwoA14 ASN 474 HD22 -0.07 0.00 0.01 -0.04 7.74 7.65 2jwoA14 LYS 475 H 0.02 0.13 -0.36 -0.55 8.42 7.65 2jwoA14 LYS 475 HA -0.07 0.07 0.42 -0.75 4.32 3.98 2jwoA14 LYS 475 HB2 0.05 -0.03 0.12 -0.04 1.87 1.96 2jwoA14 LYS 475 HB3 0.09 0.02 0.21 -0.04 1.79 2.07 2jwoA14 LYS 475 HG2 0.08 -0.00 0.04 -0.04 1.46 1.54 2jwoA14 LYS 475 HG3 0.04 0.05 0.04 -0.04 1.46 1.55 2jwoA14 LYS 475 HD2 0.01 0.03 0.01 -0.04 1.69 1.69 2jwoA14 LYS 475 HD3 -0.01 -0.10 -0.02 -0.04 1.68 1.52 2jwoA14 LYS 475 HE2 0.01 -0.04 0.03 -0.04 2.99 2.95 2jwoA14 LYS 475 HE3 0.03 0.02 0.03 -0.04 2.99 3.04 2jwoA14 TYR 476 H -0.07 0.63 0.31 -0.55 8.29 8.61 2jwoA14 TYR 476 HA 0.07 0.10 0.86 -0.75 4.56 4.84 2jwoA14 TYR 476 HB2 -0.00 -0.02 -0.30 -0.04 3.06 2.70 2jwoA14 TYR 476 HB3 -0.08 0.06 0.05 -0.04 2.98 2.96 2jwoA14 TYR 476 HD2 0.01 -0.04 -0.30 -0.04 7.15 6.77 2jwoA14 TYR 476 HE2 0.02 -0.06 -0.02 -0.04 6.85 6.75 2jwoA14 TYR 477 H -0.00 0.15 0.11 -0.55 8.29 8.00 2jwoA14 TYR 477 HA 0.08 -0.18 0.77 -0.75 4.56 4.48 2jwoA14 TYR 477 HB2 -0.07 0.06 0.03 -0.04 3.06 3.04 2jwoA14 TYR 477 HB3 0.08 -0.01 0.02 -0.04 2.98 3.03 2jwoA14 TYR 477 HD2 0.02 -0.04 -0.09 -0.04 7.15 7.00 2jwoA14 TYR 477 HE2 -0.03 0.05 -0.01 -0.04 6.85 6.82 2jwoA14 CYS 478 H 0.29 0.03 0.04 -0.55 8.50 8.31 2jwoA14 CYS 478 HA 0.17 0.28 0.64 -0.75 4.58 4.91 2jwoA14 CYS 478 HB2 0.08 0.06 0.13 -0.04 2.97 3.20 2jwoA14 CYS 478 HB3 0.14 0.02 0.06 -0.04 2.97 3.15 2jwoA14 ASN 479 H 0.05 0.16 0.11 -0.55 8.53 8.31 2jwoA14 ASN 479 HA 0.02 0.22 0.57 -0.75 4.76 4.82 2jwoA14 ASN 479 HB2 0.03 -0.03 0.13 -0.04 2.88 2.97 2jwoA14 ASN 479 HB3 -0.00 0.03 -0.03 -0.04 2.79 2.75 2jwoA14 ASN 479 HD21 0.06 0.08 -0.02 -0.04 7.03 7.11 2jwoA14 ASN 479 HD22 0.08 -0.06 -0.09 -0.04 7.74 7.63 2jwoA14 GLU 480 H -0.12 0.08 0.04 -0.55 8.60 8.06 2jwoA14 GLU 480 HA -0.15 0.17 0.49 -0.75 4.29 4.05 2jwoA14 GLU 480 HB2 -0.21 -0.04 0.14 -0.04 2.09 1.94 2jwoA14 GLU 480 HB3 -0.72 0.03 0.00 -0.04 1.99 1.26 2jwoA14 GLU 480 HG2 -0.20 0.04 0.17 -0.04 2.34 2.31 2jwoA14 GLU 480 HG3 -0.14 0.00 0.07 -0.04 2.34 2.23 2jwoA14 HIS 481 H -0.05 0.08 -0.94 -0.55 8.41 6.96 2jwoA14 HIS 481 HA -0.11 0.24 0.69 -0.75 4.63 4.70 2jwoA14 HIS 481 HB2 0.11 -0.19 -0.04 -0.04 3.26 3.10 2jwoA14 HIS 481 HB3 0.03 0.05 0.10 -0.04 3.20 3.34 2jwoA14 HIS 481 HD2 -0.39 0.11 -0.02 -0.04 6.97 6.63 2jwoA14 HIS 481 HE1 -0.42 0.01 -0.05 -0.04 7.75 7.24 2jwoA14 VAL 482 H 0.01 0.22 -0.24 -0.55 8.24 7.69 2jwoA14 VAL 482 HA -0.06 0.16 0.73 -0.75 4.13 4.21 2jwoA14 VAL 482 HB 0.00 0.20 0.08 -0.04 2.12 2.36 2jwoA14 VAL 482 HG13 -0.02 -0.05 0.01 -0.04 0.97 0.87 2jwoA14 VAL 482 HG23 -0.06 -0.01 0.02 -0.04 0.95 0.86 2jwoA14 GLN 483 H -0.00 0.04 -0.16 -0.55 8.47 7.80 2jwoA14 GLN 483 HA -0.03 0.23 0.77 -0.75 4.36 4.58 2jwoA14 GLN 483 HB2 -0.02 -0.02 -0.11 -0.04 2.15 1.96 2jwoA14 GLN 483 HB3 -0.01 -0.00 0.20 -0.04 2.02 2.16 2jwoA14 GLN 483 HG2 -0.02 0.08 0.03 -0.04 2.40 2.44 2jwoA14 GLN 483 HG3 -0.02 -0.01 -0.01 -0.04 2.39 2.32 2jwoA14 GLN 483 HE21 -0.01 0.01 0.01 -0.04 6.97 6.94 2jwoA14 GLN 483 HE22 -0.01 -0.04 -0.01 -0.04 7.69 7.59 2jwoA14 ILE 484 H 0.03 0.25 -0.22 -0.55 8.25 7.75 2jwoA14 ILE 484 HA 0.03 0.15 0.80 -0.75 4.18 4.42 2jwoA14 ILE 484 HB 0.18 0.03 0.08 -0.04 1.89 2.13 2jwoA14 ILE 484 HG12 0.09 -0.19 -0.36 -0.04 1.49 0.99 2jwoA14 ILE 484 HG13 0.08 0.01 -0.04 -0.04 1.21 1.22 2jwoA14 ILE 484 HG23 0.11 0.01 -0.12 -0.04 0.93 0.89 2jwoA14 ILE 484 HD13 0.03 0.04 -0.09 -0.04 0.88 0.83 2jwoA14 ALA 485 H 0.02 0.15 0.12 -0.55 8.40 8.14 2jwoA14 ALA 485 HA 0.01 0.13 0.58 -0.75 4.34 4.30 2jwoA14 ALA 485 HB3 -0.00 0.01 -0.14 -0.04 1.41 1.24 2jwoA14 ARG 486 H 0.00 0.12 0.19 -0.55 8.46 8.21 2jwoA14 ARG 486 HA 0.00 0.20 0.90 -0.75 4.34 4.69 2jwoA14 ARG 486 HB2 -0.00 0.01 0.04 -0.04 1.90 1.91 2jwoA14 ARG 486 HB3 -0.00 0.03 -0.04 -0.04 1.80 1.75 2jwoA14 ARG 486 HG2 -0.00 -0.02 0.07 -0.04 1.67 1.68 2jwoA14 ARG 486 HG3 -0.00 0.03 0.05 -0.04 1.67 1.70 2jwoA14 ARG 486 HD2 -0.00 0.01 -0.06 -0.04 3.22 3.13 2jwoA14 ARG 486 HD3 -0.00 0.01 -0.02 -0.04 3.22 3.16 2jwoA14 ALA 487 H 0.00 0.16 0.06 -0.55 8.40 8.08 2jwoA14 ALA 487 HA 0.00 0.05 0.20 -0.75 4.34 3.83 2jwoA14 ALA 487 HB3 -0.00 0.06 -0.05 -0.04 1.41 1.38