============================================================================= 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 55.780 -9.218 -8.727 -99.200 -91.000 TYR 10 0.840 61.864 -7.312 0.455 -99.200 -91.000 TRP 11 1.040 65.746 -10.315 -5.145 -99.200 -91.000 TRP6 11 1.020 67.472 -9.087 -4.032 -99.200 -91.000 TRP 25 1.040 70.135 -4.995 -1.560 -99.200 -91.000 TRP6 25 1.020 70.057 -6.600 0.193 -99.200 -91.000 PHE 28 1.000 75.141 -0.794 4.291 -99.200 -91.000 TYR 29 0.840 68.514 -2.075 4.457 -99.200 -91.000 TYR 40 0.840 53.484 3.085 5.379 -99.200 -91.000 HIS 43 0.900 50.298 11.314 -3.323 -99.200 -91.000 HIS 47 0.900 54.608 3.403 -3.996 -99.200 -91.000 TRP 48 1.040 55.011 -2.117 1.432 -99.200 -91.000 TRP6 48 1.020 56.383 -3.029 3.173 -99.200 -91.000 HIS 50 0.900 64.083 -2.012 -3.667 -99.200 -91.000 HIS 63 0.900 62.473 8.732 12.970 -99.200 -91.000 TYR 71 0.840 60.124 7.899 4.186 -99.200 -91.000 TYR 72 0.840 53.922 12.017 2.153 -99.200 -91.000 HIS 76 0.900 53.824 8.512 -5.388 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jwoA8 GLY 406 HA2 -0.01 -0.06 0.14 -0.51 4.01 3.57 2jwoA8 GLY 406 HA3 -0.01 -0.04 0.14 -0.51 4.01 3.58 2jwoA8 PRO 407 HA -0.01 0.08 0.45 -0.51 4.44 4.44 2jwoA8 PRO 407 HB2 -0.02 -0.04 0.11 -0.04 2.28 2.29 2jwoA8 PRO 407 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 2jwoA8 PRO 407 HG2 -0.02 -0.07 0.10 -0.04 2.03 1.99 2jwoA8 PRO 407 HG3 -0.01 0.07 0.08 -0.04 2.03 2.12 2jwoA8 PRO 407 HD2 -0.02 0.22 0.02 -0.04 3.68 3.87 2jwoA8 PRO 407 HD3 -0.01 0.06 0.10 -0.04 3.65 3.76 2jwoA8 LEU 408 H -0.02 0.07 0.02 -0.55 8.37 7.89 2jwoA8 LEU 408 HA -0.02 0.19 0.59 -0.75 4.35 4.35 2jwoA8 LEU 408 HB2 -0.02 -0.04 -0.33 -0.04 1.64 1.21 2jwoA8 LEU 408 HB3 -0.03 -0.04 -0.03 -0.04 1.64 1.49 2jwoA8 LEU 408 HG -0.03 -0.03 0.04 -0.04 1.64 1.58 2jwoA8 LEU 408 HD13 -0.02 0.02 0.06 -0.04 0.93 0.95 2jwoA8 LEU 408 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.77 2jwoA8 GLY 409 H -0.04 0.09 0.11 -0.55 8.43 8.04 2jwoA8 GLY 409 HA2 -0.06 0.17 0.90 -0.51 4.01 4.51 2jwoA8 GLY 409 HA3 -0.07 -0.02 0.22 -0.51 4.01 3.62 2jwoA8 SER 410 H -0.06 0.13 0.07 -0.55 8.46 8.05 2jwoA8 SER 410 HA -0.03 0.10 0.40 -0.75 4.49 4.20 2jwoA8 SER 410 HB2 -0.05 -0.05 0.17 -0.04 3.95 3.98 2jwoA8 SER 410 HB3 -0.04 -0.01 -0.00 -0.04 3.93 3.84 2jwoA8 PRO 411 HA -0.04 0.14 0.40 -0.51 4.44 4.42 2jwoA8 PRO 411 HB2 -0.13 -0.09 0.11 -0.04 2.28 2.14 2jwoA8 PRO 411 HB3 -0.09 0.07 0.08 -0.04 2.02 2.04 2jwoA8 PRO 411 HG2 -0.18 -0.09 0.10 -0.04 2.03 1.81 2jwoA8 PRO 411 HG3 -0.15 0.10 0.08 -0.04 2.03 2.01 2jwoA8 PRO 411 HD2 -0.10 -0.04 0.06 -0.04 3.68 3.57 2jwoA8 PRO 411 HD3 -0.08 0.14 0.15 -0.04 3.65 3.82 2jwoA8 GLU 412 H -0.14 0.05 -0.00 -0.55 8.60 7.96 2jwoA8 GLU 412 HA -0.14 -0.08 0.26 -0.75 4.29 3.59 2jwoA8 GLU 412 HB2 -0.08 -0.11 -0.29 -0.04 2.09 1.57 2jwoA8 GLU 412 HB3 -0.04 0.33 -0.06 -0.04 1.99 2.18 2jwoA8 GLU 412 HG2 -0.05 0.01 -0.01 -0.04 2.34 2.24 2jwoA8 GLU 412 HG3 -0.07 0.02 -0.07 -0.04 2.34 2.18 2jwoA8 PHE 413 H 0.00 -0.04 -0.04 -0.55 8.34 7.71 2jwoA8 PHE 413 HA -0.06 0.27 0.73 -0.75 4.62 4.80 2jwoA8 PHE 413 HB2 -0.08 0.00 -0.05 -0.04 3.15 2.98 2jwoA8 PHE 413 HB3 -0.10 -0.10 0.15 -0.04 3.06 2.97 2jwoA8 PHE 413 HD2 -0.03 0.05 -0.04 -0.04 7.28 7.21 2jwoA8 PHE 413 HE2 0.01 -0.01 -0.03 -0.04 7.38 7.31 2jwoA8 PHE 413 HZ 0.02 -0.01 -0.02 -0.04 7.32 7.27 2jwoA8 GLY 414 H -0.02 0.14 0.13 -0.55 8.43 8.13 2jwoA8 GLY 414 HA2 -0.18 0.06 0.28 -0.51 4.01 3.66 2jwoA8 GLY 414 HA3 -0.18 0.13 0.38 -0.51 4.01 3.84 2jwoA8 TYR 415 H -0.27 0.16 0.14 -0.55 8.29 7.77 2jwoA8 TYR 415 HA -0.21 0.17 0.72 -0.75 4.56 4.48 2jwoA8 TYR 415 HB2 -0.77 0.01 0.15 -0.04 3.06 2.40 2jwoA8 TYR 415 HB3 -1.22 -0.00 0.02 -0.04 2.98 1.74 2jwoA8 TYR 415 HD2 -0.22 -0.05 0.03 -0.04 7.15 6.87 2jwoA8 TYR 415 HE2 -0.03 -0.13 -0.02 -0.04 6.85 6.64 2jwoA8 TRP 416 H -0.28 0.02 -0.01 -0.55 7.97 7.15 2jwoA8 TRP 416 HA 0.04 0.18 0.53 -0.75 4.62 4.61 2jwoA8 TRP 416 HB2 0.00 0.02 0.20 -0.04 3.23 3.41 2jwoA8 TRP 416 HB3 0.01 0.06 0.26 -0.04 3.23 3.52 2jwoA8 TRP 416 HD1 -0.02 0.07 0.09 -0.04 7.22 7.32 2jwoA8 TRP 416 HE1 -0.02 0.08 0.06 -0.04 10.20 10.28 2jwoA8 TRP 416 HE3 -0.12 0.32 -0.33 -0.04 7.59 7.42 2jwoA8 TRP 416 HZ2 -0.09 0.19 0.08 -0.04 7.44 7.58 2jwoA8 TRP 416 HZ3 -0.38 -0.03 -0.35 -0.04 7.13 6.34 2jwoA8 TRP 416 HH2 -0.21 0.11 -0.15 -0.04 7.19 6.90 2jwoA8 ILE 417 H 0.28 0.45 -0.40 -0.55 8.25 8.03 2jwoA8 ILE 417 HA 0.23 0.23 0.74 -0.75 4.18 4.62 2jwoA8 ILE 417 HB 0.20 -0.06 0.08 -0.04 1.89 2.07 2jwoA8 ILE 417 HG12 0.06 0.10 -0.08 -0.04 1.49 1.53 2jwoA8 ILE 417 HG13 0.13 -0.05 -0.19 -0.04 1.21 1.05 2jwoA8 ILE 417 HG23 0.24 0.01 -0.42 -0.04 0.93 0.72 2jwoA8 ILE 417 HD13 0.02 -0.03 -0.18 -0.04 0.88 0.65 2jwoA8 THR 418 H 0.15 0.21 0.09 -0.55 8.28 8.18 2jwoA8 THR 418 HA 0.19 0.06 0.86 -0.75 4.39 4.74 2jwoA8 THR 418 HB 0.09 0.12 0.12 -0.04 4.32 4.61 2jwoA8 THR 418 HG23 0.11 0.03 -0.10 -0.04 1.22 1.23 2jwoA8 CYS 419 H 0.19 0.13 0.12 -0.55 8.50 8.39 2jwoA8 CYS 419 HA 0.03 0.25 0.65 -0.75 4.58 4.76 2jwoA8 CYS 419 HB2 -0.13 -0.11 0.30 -0.04 2.97 2.98 2jwoA8 CYS 419 HB3 -0.21 -0.01 0.16 -0.04 2.97 2.87 2jwoA8 CYS 420 H 0.10 0.13 -0.43 -0.55 8.50 7.75 2jwoA8 CYS 420 HA 0.05 0.12 0.44 -0.75 4.58 4.44 2jwoA8 CYS 420 HB2 0.09 -0.12 -0.50 -0.04 2.97 2.40 2jwoA8 CYS 420 HB3 0.06 -0.15 -0.08 -0.04 2.97 2.76 2jwoA8 PRO 421 HA 0.03 0.16 0.51 -0.51 4.44 4.63 2jwoA8 PRO 421 HB2 0.02 0.07 0.02 -0.04 2.28 2.35 2jwoA8 PRO 421 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 2jwoA8 PRO 421 HG2 0.02 0.07 0.02 -0.04 2.03 2.10 2jwoA8 PRO 421 HG3 0.00 0.06 0.05 -0.04 2.03 2.10 2jwoA8 PRO 421 HD2 0.03 0.09 0.15 -0.04 3.68 3.91 2jwoA8 PRO 421 HD3 0.01 0.12 0.17 -0.04 3.65 3.90 2jwoA8 THR 422 H 0.05 0.04 -0.31 -0.55 8.28 7.51 2jwoA8 THR 422 HA 0.05 0.25 0.72 -0.75 4.39 4.66 2jwoA8 THR 422 HB 0.04 0.03 0.13 -0.04 4.32 4.48 2jwoA8 THR 422 HG23 0.03 0.05 -0.21 -0.04 1.22 1.05 2jwoA8 CYS 423 H 0.08 0.21 -0.20 -0.55 8.50 8.04 2jwoA8 CYS 423 HA 0.11 0.17 0.70 -0.75 4.58 4.81 2jwoA8 CYS 423 HB2 0.14 -0.01 -0.04 -0.04 2.97 3.01 2jwoA8 CYS 423 HB3 0.15 0.04 0.12 -0.04 2.97 3.24 2jwoA8 ASP 424 H 0.13 0.06 0.10 -0.55 8.40 8.15 2jwoA8 ASP 424 HA 0.12 0.22 0.57 -0.75 4.63 4.78 2jwoA8 ASP 424 HB2 0.08 0.07 -0.39 -0.04 2.71 2.43 2jwoA8 ASP 424 HB3 0.09 -0.03 0.01 -0.04 2.70 2.73 2jwoA8 VAL 425 H 0.18 0.04 0.07 -0.55 8.24 7.98 2jwoA8 VAL 425 HA 0.19 -0.00 0.43 -0.75 4.13 4.00 2jwoA8 VAL 425 HB 0.09 0.15 0.25 -0.04 2.12 2.56 2jwoA8 VAL 425 HG13 -0.48 -0.01 -0.05 -0.04 0.97 0.39 2jwoA8 VAL 425 HG23 -0.22 -0.03 0.07 -0.04 0.95 0.74 2jwoA8 ASP 426 H 0.28 0.19 0.29 -0.55 8.40 8.61 2jwoA8 ASP 426 HA 0.11 0.13 0.75 -0.75 4.63 4.87 2jwoA8 ASP 426 HB2 0.05 0.16 0.01 -0.04 2.71 2.89 2jwoA8 ASP 426 HB3 -0.12 -0.13 0.04 -0.04 2.70 2.45 2jwoA8 ILE 427 H -2.15 0.21 0.14 -0.55 8.25 5.91 2jwoA8 ILE 427 HA -0.00 0.08 0.29 -0.75 4.18 3.79 2jwoA8 ILE 427 HB -1.60 -0.01 0.14 -0.04 1.89 0.38 2jwoA8 ILE 427 HG12 -0.11 0.00 -0.05 -0.04 1.49 1.29 2jwoA8 ILE 427 HG13 0.01 0.11 0.02 -0.04 1.21 1.32 2jwoA8 ILE 427 HG23 -0.61 0.01 -0.00 -0.04 0.93 0.29 2jwoA8 ILE 427 HD13 0.35 -0.00 0.01 -0.04 0.88 1.20 2jwoA8 ASN 428 H -0.30 -0.03 -0.43 -0.55 8.53 7.23 2jwoA8 ASN 428 HA -0.08 0.06 0.35 -0.75 4.76 4.33 2jwoA8 ASN 428 HB2 -0.13 -0.06 0.08 -0.04 2.88 2.74 2jwoA8 ASN 428 HB3 -0.05 0.01 -0.01 -0.04 2.79 2.69 2jwoA8 ASN 428 HD21 -0.02 0.00 -0.11 -0.04 7.03 6.87 2jwoA8 ASN 428 HD22 -0.02 -0.00 -0.01 -0.04 7.74 7.66 2jwoA8 THR 429 H 0.03 0.23 -0.23 -0.55 8.28 7.76 2jwoA8 THR 429 HA 0.03 0.19 0.88 -0.75 4.39 4.73 2jwoA8 THR 429 HB 0.06 -0.04 0.03 -0.04 4.32 4.33 2jwoA8 THR 429 HG23 0.02 0.02 -0.13 -0.04 1.22 1.10 2jwoA8 TRP 430 H 0.27 0.68 0.25 -0.55 7.97 8.62 2jwoA8 TRP 430 HA 0.09 -0.01 0.41 -0.75 4.62 4.36 2jwoA8 TRP 430 HB2 0.28 -0.16 -0.08 -0.04 3.23 3.23 2jwoA8 TRP 430 HB3 0.32 -0.03 -0.29 -0.04 3.23 3.19 2jwoA8 TRP 430 HD1 0.07 -0.03 -0.00 -0.04 7.22 7.21 2jwoA8 TRP 430 HE1 0.08 -0.14 0.01 -0.04 10.20 10.11 2jwoA8 TRP 430 HE3 0.40 0.06 -0.51 -0.04 7.59 7.51 2jwoA8 TRP 430 HZ2 0.22 -0.13 -0.23 -0.04 7.44 7.26 2jwoA8 TRP 430 HZ3 0.18 0.03 -0.64 -0.04 7.13 6.66 2jwoA8 TRP 430 HH2 0.09 -0.08 -0.37 -0.04 7.19 6.79 2jwoA8 VAL 431 H -1.86 0.09 0.13 -0.55 8.24 6.05 2jwoA8 VAL 431 HA -0.16 0.19 0.55 -0.75 4.13 3.96 2jwoA8 VAL 431 HB -0.28 0.06 -0.03 -0.04 2.12 1.83 2jwoA8 VAL 431 HG13 -0.10 0.06 -0.28 -0.04 0.97 0.60 2jwoA8 VAL 431 HG23 -0.39 -0.03 -0.16 -0.04 0.95 0.34 2jwoA8 PRO 432 HA -0.12 -0.09 0.33 -0.51 4.44 4.05 2jwoA8 PRO 432 HB2 -0.01 0.09 0.06 -0.04 2.28 2.38 2jwoA8 PRO 432 HB3 0.15 0.19 0.14 -0.04 2.02 2.46 2jwoA8 PRO 432 HG2 -0.11 0.03 0.16 -0.04 2.03 2.06 2jwoA8 PRO 432 HG3 0.02 0.07 0.14 -0.04 2.03 2.22 2jwoA8 PRO 432 HD2 -0.17 0.13 0.17 -0.04 3.68 3.76 2jwoA8 PRO 432 HD3 0.03 0.14 0.16 -0.04 3.65 3.93 2jwoA8 PHE 433 H -0.37 0.03 0.23 -0.55 8.34 7.68 2jwoA8 PHE 433 HA -0.29 0.23 0.77 -0.75 4.62 4.58 2jwoA8 PHE 433 HB2 -0.67 0.08 -0.03 -0.04 3.15 2.49 2jwoA8 PHE 433 HB3 -0.90 -0.11 0.01 -0.04 3.06 2.02 2jwoA8 PHE 433 HD2 -0.28 -0.01 -0.09 -0.04 7.28 6.85 2jwoA8 PHE 433 HE2 -0.12 -0.02 0.00 -0.04 7.38 7.21 2jwoA8 PHE 433 HZ -0.09 0.01 0.01 -0.04 7.32 7.20 2jwoA8 TYR 434 H -0.20 -0.07 0.10 -0.55 8.29 7.57 2jwoA8 TYR 434 HA 0.15 0.05 0.51 -0.75 4.56 4.51 2jwoA8 TYR 434 HB2 0.15 0.03 0.01 -0.04 3.06 3.21 2jwoA8 TYR 434 HB3 0.10 -0.02 0.09 -0.04 2.98 3.11 2jwoA8 TYR 434 HD2 0.22 0.11 0.04 -0.04 7.15 7.48 2jwoA8 TYR 434 HE2 0.24 -0.01 0.02 -0.04 6.85 7.06 2jwoA8 SER 435 H 0.20 0.06 0.20 -0.55 8.46 8.37 2jwoA8 SER 435 HA 0.08 0.27 0.65 -0.75 4.49 4.74 2jwoA8 SER 435 HB2 0.06 0.05 0.06 -0.04 3.95 4.08 2jwoA8 SER 435 HB3 0.09 -0.08 0.14 -0.04 3.93 4.04 2jwoA8 THR 436 H 0.13 -0.06 0.05 -0.55 8.28 7.85 2jwoA8 THR 436 HA 0.06 0.15 0.47 -0.75 4.39 4.33 2jwoA8 THR 436 HB 0.05 0.06 0.09 -0.04 4.32 4.48 2jwoA8 THR 436 HG23 0.05 -0.00 0.01 -0.04 1.22 1.24 2jwoA8 GLU 437 H 0.16 -0.03 -0.78 -0.55 8.60 7.41 2jwoA8 GLU 437 HA 0.09 0.21 0.75 -0.75 4.29 4.59 2jwoA8 GLU 437 HB2 0.28 -0.12 -0.11 -0.04 2.09 2.10 2jwoA8 GLU 437 HB3 0.22 -0.12 -0.01 -0.04 1.99 2.04 2jwoA8 GLU 437 HG2 0.00 0.09 -0.16 -0.04 2.34 2.23 2jwoA8 GLU 437 HG3 0.04 0.04 -0.03 -0.04 2.34 2.34 2jwoA8 LEU 438 H 0.11 -0.03 0.09 -0.55 8.37 8.00 2jwoA8 LEU 438 HA 0.10 0.30 0.87 -0.75 4.35 4.87 2jwoA8 LEU 438 HB2 0.08 -0.01 -0.01 -0.04 1.64 1.66 2jwoA8 LEU 438 HB3 0.10 -0.04 0.05 -0.04 1.64 1.70 2jwoA8 LEU 438 HG 0.07 0.04 0.04 -0.04 1.64 1.75 2jwoA8 LEU 438 HD13 0.05 0.02 -0.10 -0.04 0.93 0.86 2jwoA8 LEU 438 HD23 0.06 -0.00 -0.04 -0.04 0.89 0.86 2jwoA8 ASN 439 H 0.15 0.02 0.09 -0.55 8.53 8.24 2jwoA8 ASN 439 HA 0.48 0.16 0.54 -0.75 4.76 5.18 2jwoA8 ASN 439 HB2 0.32 0.02 0.15 -0.04 2.88 3.33 2jwoA8 ASN 439 HB3 0.19 0.14 -0.22 -0.04 2.79 2.87 2jwoA8 ASN 439 HD21 0.28 -0.01 0.05 -0.04 7.03 7.30 2jwoA8 ASN 439 HD22 0.16 0.00 -0.06 -0.04 7.74 7.79 2jwoA8 LYS 440 H 0.23 0.11 0.05 -0.55 8.42 8.26 2jwoA8 LYS 440 HA -1.11 0.19 0.74 -0.75 4.32 3.39 2jwoA8 LYS 440 HB2 -1.00 0.06 0.04 -0.04 1.87 0.93 2jwoA8 LYS 440 HB3 -0.27 0.05 -0.19 -0.04 1.79 1.34 2jwoA8 LYS 440 HG2 -0.15 -0.14 0.07 -0.04 1.46 1.21 2jwoA8 LYS 440 HG3 -0.45 0.14 -0.11 -0.04 1.46 1.00 2jwoA8 LYS 440 HD2 0.01 -0.16 -0.06 -0.04 1.69 1.43 2jwoA8 LYS 440 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 2jwoA8 LYS 440 HE2 0.11 0.05 -0.04 -0.04 2.99 3.07 2jwoA8 LYS 440 HE3 0.02 0.02 -0.06 -0.04 2.99 2.93 2jwoA8 PRO 441 HA 0.37 0.03 0.43 -0.51 4.44 4.76 2jwoA8 PRO 441 HB2 -0.03 -0.03 -0.08 -0.04 2.28 2.10 2jwoA8 PRO 441 HB3 -0.63 0.02 0.06 -0.04 2.02 1.42 2jwoA8 PRO 441 HG2 -0.57 0.04 0.06 -0.04 2.03 1.53 2jwoA8 PRO 441 HG3 -1.01 0.11 -0.02 -0.04 2.03 1.07 2jwoA8 PRO 441 HD2 -1.64 0.09 0.18 -0.04 3.68 2.26 2jwoA8 PRO 441 HD3 -2.42 0.16 0.06 -0.04 3.65 1.41 2jwoA8 ALA 442 H -0.10 0.04 0.14 -0.55 8.40 7.94 2jwoA8 ALA 442 HA -0.12 0.21 0.67 -0.75 4.34 4.35 2jwoA8 ALA 442 HB3 -0.63 0.00 0.11 -0.04 1.41 0.85 2jwoA8 MET 443 H 0.41 0.25 0.02 -0.55 8.47 8.60 2jwoA8 MET 443 HA 0.04 0.05 0.15 -0.75 4.52 4.01 2jwoA8 MET 443 HB2 0.71 0.02 -0.02 -0.04 2.15 2.82 2jwoA8 MET 443 HB3 0.36 0.02 -0.31 -0.04 2.03 2.05 2jwoA8 MET 443 HG2 -0.14 -0.17 -0.44 -0.04 2.63 1.85 2jwoA8 MET 443 HG3 0.44 -0.07 -0.26 -0.04 2.56 2.63 2jwoA8 MET 443 HE3 -0.16 -0.01 -0.19 -0.04 2.10 1.70 2jwoA8 ILE 444 H -0.28 0.76 0.26 -0.55 8.25 8.45 2jwoA8 ILE 444 HA -0.84 0.17 0.82 -0.75 4.18 3.58 2jwoA8 ILE 444 HB -0.65 0.09 0.02 -0.04 1.89 1.30 2jwoA8 ILE 444 HG12 -0.26 0.14 0.02 -0.04 1.49 1.35 2jwoA8 ILE 444 HG13 -0.39 -0.09 -0.13 -0.04 1.21 0.56 2jwoA8 ILE 444 HG23 -0.37 0.01 -0.17 -0.04 0.93 0.35 2jwoA8 ILE 444 HD13 -0.46 0.01 -0.10 -0.04 0.88 0.29 2jwoA8 TYR 445 H -0.75 0.15 0.14 -0.55 8.29 7.29 2jwoA8 TYR 445 HA -0.86 0.30 0.83 -0.75 4.56 4.09 2jwoA8 TYR 445 HB2 -0.17 0.05 0.02 -0.04 3.06 2.91 2jwoA8 TYR 445 HB3 -0.83 -0.07 0.05 -0.04 2.98 2.08 2jwoA8 TYR 445 HD2 -0.22 0.11 -0.07 -0.04 7.15 6.93 2jwoA8 TYR 445 HE2 -0.10 0.03 -0.02 -0.04 6.85 6.71 2jwoA8 CYS 446 H -0.20 0.40 0.32 -0.55 8.50 8.48 2jwoA8 CYS 446 HA -0.23 0.16 0.58 -0.75 4.58 4.33 2jwoA8 CYS 446 HB2 -0.23 -0.03 -0.02 -0.04 2.97 2.65 2jwoA8 CYS 446 HB3 0.16 -0.13 0.07 -0.04 2.97 3.03 2jwoA8 SER 447 H -0.06 0.05 0.16 -0.55 8.46 8.07 2jwoA8 SER 447 HA 0.14 0.20 0.73 -0.75 4.49 4.81 2jwoA8 SER 447 HB2 -0.24 0.10 0.13 -0.04 3.95 3.90 2jwoA8 SER 447 HB3 -0.36 -0.08 0.20 -0.04 3.93 3.65 2jwoA8 HIS 448 H 0.34 0.02 0.12 -0.55 8.41 8.35 2jwoA8 HIS 448 HA 0.12 -0.01 0.33 -0.75 4.63 4.32 2jwoA8 HIS 448 HB2 0.11 -0.12 -0.39 -0.04 3.26 2.82 2jwoA8 HIS 448 HB3 -0.08 0.12 -0.07 -0.04 3.20 3.13 2jwoA8 HIS 448 HD2 -0.01 0.05 0.12 -0.04 6.97 7.08 2jwoA8 HIS 448 HE1 0.01 0.02 0.01 -0.04 7.75 7.74 2jwoA8 GLY 449 H -0.10 -0.01 0.13 -0.55 8.43 7.90 2jwoA8 GLY 449 HA2 0.04 0.05 0.44 -0.51 4.01 4.03 2jwoA8 GLY 449 HA3 -0.07 -0.10 0.40 -0.51 4.01 3.73 2jwoA8 ASP 450 H -0.13 -0.08 0.04 -0.55 8.40 7.68 2jwoA8 ASP 450 HA 0.01 0.06 0.35 -0.75 4.63 4.30 2jwoA8 ASP 450 HB2 -0.09 -0.03 0.00 -0.04 2.71 2.55 2jwoA8 ASP 450 HB3 -0.01 -0.08 0.12 -0.04 2.70 2.69 2jwoA8 GLY 451 H 0.09 0.06 0.04 -0.55 8.43 8.08 2jwoA8 GLY 451 HA2 0.24 0.16 0.50 -0.51 4.01 4.40 2jwoA8 GLY 451 HA3 0.18 0.09 0.34 -0.51 4.01 4.11 2jwoA8 HIS 452 H 0.40 0.13 0.16 -0.55 8.41 8.57 2jwoA8 HIS 452 HA 0.22 0.22 0.91 -0.75 4.63 5.23 2jwoA8 HIS 452 HB2 0.11 0.01 0.11 -0.04 3.26 3.45 2jwoA8 HIS 452 HB3 0.10 0.02 -0.10 -0.04 3.20 3.17 2jwoA8 HIS 452 HD2 0.08 0.09 -0.14 -0.04 6.97 6.94 2jwoA8 HIS 452 HE1 0.45 -0.08 -0.10 -0.04 7.75 7.97 2jwoA8 TRP 453 H 0.33 0.16 0.16 -0.55 7.97 8.07 2jwoA8 TRP 453 HA -0.13 0.47 0.90 -0.75 4.62 5.11 2jwoA8 TRP 453 HB2 -0.06 -0.05 0.09 -0.04 3.23 3.16 2jwoA8 TRP 453 HB3 -0.10 -0.04 -0.13 -0.04 3.23 2.91 2jwoA8 TRP 453 HD1 0.02 -0.08 -0.50 -0.04 7.22 6.61 2jwoA8 TRP 453 HE1 0.01 0.04 -0.11 -0.04 10.20 10.09 2jwoA8 TRP 453 HE3 -0.04 -0.15 -0.21 -0.04 7.59 7.14 2jwoA8 TRP 453 HZ2 -0.02 0.02 -0.04 -0.04 7.44 7.35 2jwoA8 TRP 453 HZ3 0.03 -0.06 -0.00 -0.04 7.13 7.06 2jwoA8 TRP 453 HH2 -0.00 -0.00 -0.02 -0.04 7.19 7.13 2jwoA8 VAL 454 H -0.23 0.68 0.28 -0.55 8.24 8.42 2jwoA8 VAL 454 HA -0.17 0.08 0.82 -0.75 4.13 4.11 2jwoA8 VAL 454 HB -0.03 0.02 0.14 -0.04 2.12 2.21 2jwoA8 VAL 454 HG13 0.02 0.03 -0.19 -0.04 0.97 0.78 2jwoA8 VAL 454 HG23 -0.19 0.01 -0.01 -0.04 0.95 0.73 2jwoA8 HIS 455 H -0.59 0.07 0.12 -0.55 8.41 7.47 2jwoA8 HIS 455 HA 0.04 0.06 0.12 -0.75 4.63 4.11 2jwoA8 HIS 455 HB2 0.10 -0.01 0.01 -0.04 3.26 3.32 2jwoA8 HIS 455 HB3 0.13 -0.11 0.06 -0.04 3.20 3.23 2jwoA8 HIS 455 HD2 0.00 -0.03 -0.11 -0.04 6.97 6.79 2jwoA8 HIS 455 HE1 0.11 0.28 0.05 -0.04 7.75 8.14 2jwoA8 ALA 456 H 0.12 0.08 0.18 -0.55 8.40 8.23 2jwoA8 ALA 456 HA -0.01 0.27 0.72 -0.75 4.34 4.56 2jwoA8 ALA 456 HB3 -0.08 0.02 0.10 -0.04 1.41 1.40 2jwoA8 GLN 457 H 0.24 0.06 0.10 -0.55 8.47 8.32 2jwoA8 GLN 457 HA 0.07 0.05 0.31 -0.75 4.36 4.03 2jwoA8 GLN 457 HB2 0.19 0.02 0.07 -0.04 2.15 2.38 2jwoA8 GLN 457 HB3 0.21 -0.07 0.07 -0.04 2.02 2.19 2jwoA8 GLN 457 HG2 0.01 0.03 -0.16 -0.04 2.40 2.23 2jwoA8 GLN 457 HG3 -0.06 0.04 0.08 -0.04 2.39 2.41 2jwoA8 GLN 457 HE21 -0.13 0.02 -0.04 -0.04 6.97 6.78 2jwoA8 GLN 457 HE22 -0.40 0.05 -0.02 -0.04 7.69 7.28 2jwoA8 CYS 458 H 0.18 -0.03 -0.50 -0.55 8.50 7.60 2jwoA8 CYS 458 HA 0.10 0.07 0.29 -0.75 4.58 4.30 2jwoA8 CYS 458 HB2 0.20 0.05 -0.19 -0.04 2.97 2.99 2jwoA8 CYS 458 HB3 0.15 0.05 -0.08 -0.04 2.97 3.05 2jwoA8 MET 459 H 0.09 0.35 -0.84 -0.55 8.47 7.52 2jwoA8 MET 459 HA 0.05 0.10 0.63 -0.75 4.52 4.55 2jwoA8 MET 459 HB2 0.10 0.12 0.02 -0.04 2.15 2.35 2jwoA8 MET 459 HB3 0.07 -0.01 0.08 -0.04 2.03 2.13 2jwoA8 MET 459 HG2 0.08 -0.16 -0.37 -0.04 2.63 2.14 2jwoA8 MET 459 HG3 0.07 0.20 -0.01 -0.04 2.56 2.78 2jwoA8 MET 459 HE3 0.06 -0.03 0.02 -0.04 2.10 2.11 2jwoA8 ASP 460 H 0.04 0.32 -0.52 -0.55 8.40 7.69 2jwoA8 ASP 460 HA 0.01 -0.01 0.36 -0.75 4.63 4.23 2jwoA8 ASP 460 HB2 0.01 -0.05 -0.27 -0.04 2.71 2.36 2jwoA8 ASP 460 HB3 0.01 0.15 0.24 -0.04 2.70 3.06 2jwoA8 LEU 461 H 0.01 0.11 0.10 -0.55 8.37 8.05 2jwoA8 LEU 461 HA 0.02 0.21 0.76 -0.75 4.35 4.58 2jwoA8 LEU 461 HB2 0.05 0.19 -0.41 -0.04 1.64 1.43 2jwoA8 LEU 461 HB3 0.04 -0.08 -0.10 -0.04 1.64 1.45 2jwoA8 LEU 461 HG 0.05 -0.02 0.06 -0.04 1.64 1.68 2jwoA8 LEU 461 HD13 0.12 0.11 -0.34 -0.04 0.93 0.78 2jwoA8 LEU 461 HD23 0.02 -0.05 -0.10 -0.04 0.89 0.72 2jwoA8 GLU 462 H 0.02 0.11 0.11 -0.55 8.60 8.30 2jwoA8 GLU 462 HA -0.06 0.27 0.76 -0.75 4.29 4.50 2jwoA8 GLU 462 HB2 0.01 0.01 -0.02 -0.04 2.09 2.04 2jwoA8 GLU 462 HB3 0.02 -0.22 0.18 -0.04 1.99 1.93 2jwoA8 GLU 462 HG2 -0.07 0.11 0.13 -0.04 2.34 2.46 2jwoA8 GLU 462 HG3 -0.02 0.09 -0.20 -0.04 2.34 2.16 2jwoA8 GLU 463 H 0.06 0.23 0.17 -0.55 8.60 8.51 2jwoA8 GLU 463 HA 0.22 0.10 0.54 -0.75 4.29 4.40 2jwoA8 GLU 463 HB2 0.19 0.10 0.12 -0.04 2.09 2.46 2jwoA8 GLU 463 HB3 0.12 0.02 0.13 -0.04 1.99 2.22 2jwoA8 GLU 463 HG2 0.19 -0.08 0.16 -0.04 2.34 2.57 2jwoA8 GLU 463 HG3 0.17 0.10 0.10 -0.04 2.34 2.67 2jwoA8 ARG 464 H 0.06 0.08 -0.01 -0.55 8.46 8.04 2jwoA8 ARG 464 HA 0.06 0.15 0.44 -0.75 4.34 4.23 2jwoA8 ARG 464 HB2 0.04 -0.06 0.16 -0.04 1.90 2.01 2jwoA8 ARG 464 HB3 0.05 0.09 -0.01 -0.04 1.80 1.89 2jwoA8 ARG 464 HG2 0.05 0.05 0.05 -0.04 1.67 1.78 2jwoA8 ARG 464 HG3 0.05 -0.01 0.04 -0.04 1.67 1.71 2jwoA8 ARG 464 HD2 0.04 0.05 0.01 -0.04 3.22 3.28 2jwoA8 ARG 464 HD3 0.03 -0.01 0.03 -0.04 3.22 3.23 2jwoA8 THR 465 H 0.03 0.06 -0.13 -0.55 8.28 7.69 2jwoA8 THR 465 HA -0.01 0.09 0.32 -0.75 4.39 4.03 2jwoA8 THR 465 HB 0.01 0.00 0.02 -0.04 4.32 4.31 2jwoA8 THR 465 HG23 -0.01 0.05 -0.01 -0.04 1.22 1.22 2jwoA8 LEU 466 H 0.03 0.13 -0.61 -0.55 8.37 7.38 2jwoA8 LEU 466 HA -0.08 0.07 0.35 -0.75 4.35 3.93 2jwoA8 LEU 466 HB2 0.02 0.06 0.15 -0.04 1.64 1.82 2jwoA8 LEU 466 HB3 0.01 0.07 0.05 -0.04 1.64 1.73 2jwoA8 LEU 466 HG -0.18 0.00 0.02 -0.04 1.64 1.45 2jwoA8 LEU 466 HD13 -0.41 -0.04 0.04 -0.04 0.93 0.47 2jwoA8 LEU 466 HD23 -0.11 0.01 -0.03 -0.04 0.89 0.73 2jwoA8 ILE 467 H 0.05 0.35 -0.14 -0.55 8.25 7.96 2jwoA8 ILE 467 HA 0.02 0.05 0.43 -0.75 4.18 3.93 2jwoA8 ILE 467 HB 0.06 0.05 0.27 -0.04 1.89 2.23 2jwoA8 ILE 467 HG12 0.03 0.04 0.00 -0.04 1.49 1.52 2jwoA8 ILE 467 HG13 0.04 -0.03 0.05 -0.04 1.21 1.22 2jwoA8 ILE 467 HG23 0.06 -0.01 -0.09 -0.04 0.93 0.85 2jwoA8 ILE 467 HD13 0.04 -0.02 0.01 -0.04 0.88 0.87 2jwoA8 HIS 468 H 0.14 0.56 -0.03 -0.55 8.41 8.53 2jwoA8 HIS 468 HA 0.00 0.03 0.35 -0.75 4.63 4.26 2jwoA8 HIS 468 HB2 0.01 -0.06 0.03 -0.04 3.26 3.21 2jwoA8 HIS 468 HB3 0.00 0.05 0.14 -0.04 3.20 3.35 2jwoA8 HIS 468 HD2 0.01 -0.03 -0.02 -0.04 6.97 6.88 2jwoA8 HIS 468 HE1 0.02 0.01 -0.08 -0.04 7.75 7.65 2jwoA8 LEU 469 H 0.12 0.66 -0.19 -0.55 8.37 8.41 2jwoA8 LEU 469 HA 0.11 0.00 0.37 -0.75 4.35 4.08 2jwoA8 LEU 469 HB2 -0.08 0.17 0.19 -0.04 1.64 1.88 2jwoA8 LEU 469 HB3 -0.17 -0.02 -0.00 -0.04 1.64 1.41 2jwoA8 LEU 469 HG -0.01 -0.06 0.01 -0.04 1.64 1.54 2jwoA8 LEU 469 HD13 -0.65 -0.04 -0.07 -0.04 0.93 0.13 2jwoA8 LEU 469 HD23 -0.21 0.00 0.04 -0.04 0.89 0.68 2jwoA8 SER 470 H 0.01 0.30 -0.70 -0.55 8.46 7.52 2jwoA8 SER 470 HA -0.01 0.08 0.66 -0.75 4.49 4.46 2jwoA8 SER 470 HB2 -0.01 0.20 0.18 -0.04 3.95 4.28 2jwoA8 SER 470 HB3 0.00 -0.01 0.11 -0.04 3.93 3.99 2jwoA8 GLU 471 H -0.03 0.44 -0.41 -0.55 8.60 8.06 2jwoA8 GLU 471 HA -0.03 0.03 0.59 -0.75 4.29 4.13 2jwoA8 GLU 471 HB2 -0.13 0.08 0.21 -0.04 2.09 2.21 2jwoA8 GLU 471 HB3 -0.14 -0.01 0.03 -0.04 1.99 1.82 2jwoA8 GLU 471 HG2 -0.06 -0.02 0.11 -0.04 2.34 2.33 2jwoA8 GLU 471 HG3 -0.06 -0.04 0.03 -0.04 2.34 2.23 2jwoA8 GLY 472 H -0.02 0.29 -0.13 -0.55 8.43 8.03 2jwoA8 GLY 472 HA2 -0.00 0.04 0.28 -0.51 4.01 3.82 2jwoA8 GLY 472 HA3 -0.01 -0.01 0.42 -0.51 4.01 3.89 2jwoA8 SER 473 H 0.01 0.06 0.14 -0.55 8.46 8.13 2jwoA8 SER 473 HA 0.06 0.15 0.62 -0.75 4.49 4.57 2jwoA8 SER 473 HB2 0.02 -0.02 0.08 -0.04 3.95 3.98 2jwoA8 SER 473 HB3 0.04 -0.00 0.09 -0.04 3.93 4.02 2jwoA8 ASN 474 H 0.06 0.24 0.22 -0.55 8.53 8.50 2jwoA8 ASN 474 HA 0.03 0.04 0.48 -0.75 4.76 4.56 2jwoA8 ASN 474 HB2 0.08 -0.05 -0.05 -0.04 2.88 2.81 2jwoA8 ASN 474 HB3 0.08 0.21 -0.10 -0.04 2.79 2.94 2jwoA8 ASN 474 HD21 0.00 0.14 0.09 -0.04 7.03 7.23 2jwoA8 ASN 474 HD22 0.05 0.09 -0.31 -0.04 7.74 7.54 2jwoA8 LYS 475 H 0.00 0.15 0.08 -0.55 8.42 8.10 2jwoA8 LYS 475 HA -0.19 0.12 0.51 -0.75 4.32 4.00 2jwoA8 LYS 475 HB2 0.08 0.02 0.18 -0.04 1.87 2.10 2jwoA8 LYS 475 HB3 0.02 -0.00 0.14 -0.04 1.79 1.90 2jwoA8 LYS 475 HG2 0.01 -0.05 0.09 -0.04 1.46 1.47 2jwoA8 LYS 475 HG3 0.07 0.01 0.16 -0.04 1.46 1.66 2jwoA8 LYS 475 HD2 0.04 0.01 0.05 -0.04 1.69 1.74 2jwoA8 LYS 475 HD3 0.06 0.01 0.06 -0.04 1.68 1.77 2jwoA8 LYS 475 HE2 0.02 -0.06 0.09 -0.04 2.99 3.00 2jwoA8 LYS 475 HE3 0.03 0.02 0.05 -0.04 2.99 3.04 2jwoA8 TYR 476 H -0.18 0.63 -0.00 -0.55 8.29 8.19 2jwoA8 TYR 476 HA -0.19 0.07 0.70 -0.75 4.56 4.39 2jwoA8 TYR 476 HB2 -0.20 -0.05 -0.03 -0.04 3.06 2.74 2jwoA8 TYR 476 HB3 -0.39 0.08 0.12 -0.04 2.98 2.74 2jwoA8 TYR 476 HD2 -0.20 -0.04 -0.27 -0.04 7.15 6.59 2jwoA8 TYR 476 HE2 -0.11 -0.04 -0.02 -0.04 6.85 6.65 2jwoA8 TYR 477 H -0.39 0.15 0.18 -0.55 8.29 7.68 2jwoA8 TYR 477 HA 0.00 0.00 0.88 -0.75 4.56 4.70 2jwoA8 TYR 477 HB2 -0.14 0.01 0.03 -0.04 3.06 2.92 2jwoA8 TYR 477 HB3 -0.00 0.05 -0.01 -0.04 2.98 2.97 2jwoA8 TYR 477 HD2 -0.10 -0.04 0.03 -0.04 7.15 7.00 2jwoA8 TYR 477 HE2 -0.08 -0.08 0.05 -0.04 6.85 6.70 2jwoA8 CYS 478 H 0.30 0.06 -0.02 -0.55 8.50 8.29 2jwoA8 CYS 478 HA 0.12 0.28 0.60 -0.75 4.58 4.82 2jwoA8 CYS 478 HB2 0.12 0.05 0.09 -0.04 2.97 3.20 2jwoA8 CYS 478 HB3 0.22 0.05 -0.01 -0.04 2.97 3.19 2jwoA8 ASN 479 H 0.05 0.19 0.12 -0.55 8.53 8.35 2jwoA8 ASN 479 HA -0.00 0.19 0.51 -0.75 4.76 4.71 2jwoA8 ASN 479 HB2 0.03 0.07 0.10 -0.04 2.88 3.04 2jwoA8 ASN 479 HB3 0.01 -0.05 0.15 -0.04 2.79 2.85 2jwoA8 ASN 479 HD21 0.01 0.05 0.02 -0.04 7.03 7.07 2jwoA8 ASN 479 HD22 0.01 0.02 0.01 -0.04 7.74 7.73 2jwoA8 GLU 480 H -0.11 0.10 -0.00 -0.55 8.60 8.04 2jwoA8 GLU 480 HA -0.11 0.16 0.50 -0.75 4.29 4.09 2jwoA8 GLU 480 HB2 -0.19 -0.04 0.09 -0.04 2.09 1.91 2jwoA8 GLU 480 HB3 -0.72 0.03 -0.04 -0.04 1.99 1.22 2jwoA8 GLU 480 HG2 -0.11 0.04 0.13 -0.04 2.34 2.35 2jwoA8 GLU 480 HG3 -0.08 0.00 0.04 -0.04 2.34 2.26 2jwoA8 HIS 481 H -0.02 0.10 -0.98 -0.55 8.41 6.97 2jwoA8 HIS 481 HA 0.07 0.25 0.65 -0.75 4.63 4.84 2jwoA8 HIS 481 HB2 0.22 -0.22 -0.07 -0.04 3.26 3.15 2jwoA8 HIS 481 HB3 0.26 0.05 0.06 -0.04 3.20 3.52 2jwoA8 HIS 481 HD2 0.17 0.15 -0.04 -0.04 6.97 7.21 2jwoA8 HIS 481 HE1 -0.24 0.01 -0.13 -0.04 7.75 7.35 2jwoA8 VAL 482 H -0.01 0.21 -0.23 -0.55 8.24 7.66 2jwoA8 VAL 482 HA -0.13 0.14 0.73 -0.75 4.13 4.12 2jwoA8 VAL 482 HB -0.03 0.33 0.08 -0.04 2.12 2.46 2jwoA8 VAL 482 HG13 -0.04 0.04 0.02 -0.04 0.97 0.95 2jwoA8 VAL 482 HG23 -0.08 -0.01 -0.00 -0.04 0.95 0.81 2jwoA8 GLN 483 H -0.05 0.08 -0.12 -0.55 8.47 7.83 2jwoA8 GLN 483 HA -0.09 0.16 0.79 -0.75 4.36 4.47 2jwoA8 GLN 483 HB2 -0.04 0.00 0.12 -0.04 2.15 2.19 2jwoA8 GLN 483 HB3 -0.04 0.01 0.17 -0.04 2.02 2.13 2jwoA8 GLN 483 HG2 -0.03 0.01 0.01 -0.04 2.40 2.34 2jwoA8 GLN 483 HG3 -0.05 0.03 0.01 -0.04 2.39 2.33 2jwoA8 GLN 483 HE21 -0.06 0.06 -0.12 -0.04 6.97 6.80 2jwoA8 GLN 483 HE22 -0.05 0.02 -0.09 -0.04 7.69 7.53 2jwoA8 ILE 484 H -0.16 0.29 -0.30 -0.55 8.25 7.53 2jwoA8 ILE 484 HA -0.04 0.06 0.43 -0.75 4.18 3.88 2jwoA8 ILE 484 HB 0.01 0.13 -0.36 -0.04 1.89 1.63 2jwoA8 ILE 484 HG12 0.09 -0.01 0.05 -0.04 1.49 1.58 2jwoA8 ILE 484 HG13 0.01 -0.05 -0.02 -0.04 1.21 1.10 2jwoA8 ILE 484 HG23 -0.30 0.00 -0.20 -0.04 0.93 0.39 2jwoA8 ILE 484 HD13 0.12 0.02 0.01 -0.04 0.88 0.99 2jwoA8 ALA 485 H -0.08 0.08 -0.01 -0.55 8.40 7.83 2jwoA8 ALA 485 HA -0.11 0.23 0.79 -0.75 4.34 4.49 2jwoA8 ALA 485 HB3 -0.08 0.02 0.07 -0.04 1.41 1.37 2jwoA8 ARG 486 H -0.04 0.05 -0.02 -0.55 8.46 7.90 2jwoA8 ARG 486 HA -0.02 0.26 0.83 -0.75 4.34 4.65 2jwoA8 ARG 486 HB2 -0.03 -0.06 0.06 -0.04 1.90 1.84 2jwoA8 ARG 486 HB3 -0.02 0.03 0.22 -0.04 1.80 1.99 2jwoA8 ARG 486 HG2 -0.01 0.00 0.01 -0.04 1.67 1.62 2jwoA8 ARG 486 HG3 -0.01 0.05 0.05 -0.04 1.67 1.71 2jwoA8 ARG 486 HD2 -0.02 0.17 -0.16 -0.04 3.22 3.17 2jwoA8 ARG 486 HD3 -0.03 -0.13 -0.28 -0.04 3.22 2.74 2jwoA8 ALA 487 H -0.01 0.23 -0.33 -0.55 8.40 7.74 2jwoA8 ALA 487 HA -0.00 0.06 0.12 -0.75 4.34 3.77 2jwoA8 ALA 487 HB3 -0.00 0.07 -0.09 -0.04 1.41 1.34