============================================================================= 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 56.838 -14.864 -5.858 -99.200 -91.000 TYR 10 0.840 61.584 -7.471 0.805 -99.200 -91.000 TRP 11 1.040 65.684 -10.693 -4.466 -99.200 -91.000 TRP6 11 1.020 67.499 -9.344 -3.681 -99.200 -91.000 TRP 25 1.040 70.350 -4.909 -1.923 -99.200 -91.000 TRP6 25 1.020 70.147 -6.274 0.015 -99.200 -91.000 PHE 28 1.000 74.609 -0.445 2.722 -99.200 -91.000 TYR 29 0.840 68.194 -1.998 4.765 -99.200 -91.000 TYR 40 0.840 53.074 2.659 5.195 -99.200 -91.000 HIS 43 0.900 50.780 10.613 -3.752 -99.200 -91.000 HIS 47 0.900 54.786 3.949 -4.221 -99.200 -91.000 TRP 48 1.040 53.921 -2.834 0.126 -99.200 -91.000 TRP6 48 1.020 54.960 -2.584 2.271 -99.200 -91.000 HIS 50 0.900 63.626 -2.320 -3.495 -99.200 -91.000 HIS 63 0.900 62.723 9.348 13.251 -99.200 -91.000 TYR 71 0.840 59.974 5.371 4.508 -99.200 -91.000 TYR 72 0.840 54.517 11.640 2.765 -99.200 -91.000 HIS 76 0.900 54.479 9.162 -5.297 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jwoA13 GLY 406 HA2 0.01 -0.06 0.18 -0.51 4.01 3.63 2jwoA13 GLY 406 HA3 0.01 -0.08 0.16 -0.51 4.01 3.59 2jwoA13 PRO 407 HA 0.01 0.10 0.45 -0.51 4.44 4.49 2jwoA13 PRO 407 HB2 0.00 0.00 -0.01 -0.04 2.28 2.23 2jwoA13 PRO 407 HB3 0.00 0.00 0.10 -0.04 2.02 2.08 2jwoA13 PRO 407 HG2 0.00 -0.00 0.08 -0.04 2.03 2.07 2jwoA13 PRO 407 HG3 0.00 0.02 0.08 -0.04 2.03 2.09 2jwoA13 PRO 407 HD2 0.00 0.08 0.20 -0.04 3.68 3.92 2jwoA13 PRO 407 HD3 0.00 0.12 0.16 -0.04 3.65 3.89 2jwoA13 LEU 408 H 0.00 0.01 -0.13 -0.55 8.37 7.71 2jwoA13 LEU 408 HA -0.00 -0.01 0.38 -0.75 4.35 3.96 2jwoA13 LEU 408 HB2 -0.00 0.04 0.06 -0.04 1.64 1.70 2jwoA13 LEU 408 HB3 -0.00 -0.05 0.09 -0.04 1.64 1.64 2jwoA13 LEU 408 HG 0.00 0.03 -0.12 -0.04 1.64 1.51 2jwoA13 LEU 408 HD13 0.00 0.02 -0.18 -0.04 0.93 0.73 2jwoA13 LEU 408 HD23 0.00 -0.02 0.00 -0.04 0.89 0.84 2jwoA13 GLY 409 H -0.01 0.09 0.17 -0.55 8.43 8.14 2jwoA13 GLY 409 HA2 0.00 0.22 0.73 -0.51 4.01 4.45 2jwoA13 GLY 409 HA3 -0.00 0.01 0.28 -0.51 4.01 3.79 2jwoA13 SER 410 H -0.01 0.19 0.02 -0.55 8.46 8.11 2jwoA13 SER 410 HA -0.04 0.03 0.44 -0.75 4.49 4.16 2jwoA13 SER 410 HB2 -0.02 0.09 0.12 -0.04 3.95 4.10 2jwoA13 SER 410 HB3 -0.01 -0.03 -0.31 -0.04 3.93 3.53 2jwoA13 PRO 411 HA -0.04 0.04 0.50 -0.51 4.44 4.44 2jwoA13 PRO 411 HB2 0.03 0.05 0.04 -0.04 2.28 2.36 2jwoA13 PRO 411 HB3 0.01 0.02 0.11 -0.04 2.02 2.11 2jwoA13 PRO 411 HG2 0.02 0.04 0.16 -0.04 2.03 2.21 2jwoA13 PRO 411 HG3 0.02 0.07 0.08 -0.04 2.03 2.15 2jwoA13 PRO 411 HD2 -0.00 -0.04 0.19 -0.04 3.68 3.79 2jwoA13 PRO 411 HD3 -0.01 0.15 0.10 -0.04 3.65 3.86 2jwoA13 GLU 412 H -0.11 0.13 0.22 -0.55 8.60 8.30 2jwoA13 GLU 412 HA -0.04 0.19 0.86 -0.75 4.29 4.54 2jwoA13 GLU 412 HB2 -0.32 0.04 0.08 -0.04 2.09 1.85 2jwoA13 GLU 412 HB3 -0.52 -0.10 0.17 -0.04 1.99 1.49 2jwoA13 GLU 412 HG2 -0.11 -0.02 -0.09 -0.04 2.34 2.08 2jwoA13 GLU 412 HG3 -0.10 0.00 -0.71 -0.04 2.34 1.49 2jwoA13 PHE 413 H -0.41 0.12 0.15 -0.55 8.34 7.65 2jwoA13 PHE 413 HA 0.07 0.06 0.61 -0.75 4.62 4.61 2jwoA13 PHE 413 HB2 0.08 -0.05 0.11 -0.04 3.15 3.26 2jwoA13 PHE 413 HB3 0.07 0.05 0.10 -0.04 3.06 3.24 2jwoA13 PHE 413 HD2 0.01 0.01 -0.18 -0.04 7.28 7.07 2jwoA13 PHE 413 HE2 -0.01 0.02 -0.02 -0.04 7.38 7.33 2jwoA13 PHE 413 HZ -0.01 0.02 -0.00 -0.04 7.32 7.28 2jwoA13 GLY 414 H 0.24 0.00 0.17 -0.55 8.43 8.29 2jwoA13 GLY 414 HA2 0.11 0.03 0.25 -0.51 4.01 3.89 2jwoA13 GLY 414 HA3 -0.15 0.28 0.78 -0.51 4.01 4.41 2jwoA13 TYR 415 H -0.05 0.03 0.10 -0.55 8.29 7.82 2jwoA13 TYR 415 HA -0.24 0.18 0.62 -0.75 4.56 4.36 2jwoA13 TYR 415 HB2 -0.51 0.03 0.13 -0.04 3.06 2.67 2jwoA13 TYR 415 HB3 -1.06 -0.01 -0.02 -0.04 2.98 1.85 2jwoA13 TYR 415 HD2 -0.27 -0.03 -0.02 -0.04 7.15 6.80 2jwoA13 TYR 415 HE2 -0.19 -0.13 -0.07 -0.04 6.85 6.42 2jwoA13 TRP 416 H -0.02 -0.05 0.02 -0.55 7.97 7.37 2jwoA13 TRP 416 HA -0.03 0.10 0.43 -0.75 4.62 4.37 2jwoA13 TRP 416 HB2 0.04 -0.03 0.20 -0.04 3.23 3.39 2jwoA13 TRP 416 HB3 0.00 0.05 0.22 -0.04 3.23 3.46 2jwoA13 TRP 416 HD1 0.05 -0.01 0.09 -0.04 7.22 7.31 2jwoA13 TRP 416 HE1 -0.01 0.12 0.05 -0.04 10.20 10.32 2jwoA13 TRP 416 HE3 -0.18 0.19 -0.25 -0.04 7.59 7.31 2jwoA13 TRP 416 HZ2 -0.08 0.26 0.07 -0.04 7.44 7.65 2jwoA13 TRP 416 HZ3 -0.49 -0.05 -0.29 -0.04 7.13 6.26 2jwoA13 TRP 416 HH2 -0.11 0.07 -0.19 -0.04 7.19 6.92 2jwoA13 ILE 417 H 0.24 0.54 -0.36 -0.55 8.25 8.12 2jwoA13 ILE 417 HA 0.16 0.18 0.79 -0.75 4.18 4.56 2jwoA13 ILE 417 HB 0.08 -0.12 0.15 -0.04 1.89 1.96 2jwoA13 ILE 417 HG12 0.01 0.18 -0.13 -0.04 1.49 1.50 2jwoA13 ILE 417 HG13 0.07 -0.03 -0.23 -0.04 1.21 0.99 2jwoA13 ILE 417 HG23 0.10 -0.01 -0.43 -0.04 0.93 0.55 2jwoA13 ILE 417 HD13 -0.02 0.06 0.07 -0.04 0.88 0.96 2jwoA13 THR 418 H 0.10 0.14 0.15 -0.55 8.28 8.12 2jwoA13 THR 418 HA 0.17 0.09 0.76 -0.75 4.39 4.66 2jwoA13 THR 418 HB 0.08 -0.04 0.13 -0.04 4.32 4.45 2jwoA13 THR 418 HG23 0.08 0.02 -0.04 -0.04 1.22 1.25 2jwoA13 CYS 419 H 0.13 0.00 0.26 -0.55 8.50 8.34 2jwoA13 CYS 419 HA 0.06 0.28 0.70 -0.75 4.58 4.86 2jwoA13 CYS 419 HB2 -0.12 -0.11 0.33 -0.04 2.97 3.03 2jwoA13 CYS 419 HB3 0.03 0.04 -0.32 -0.04 2.97 2.68 2jwoA13 CYS 420 H 0.08 0.10 0.28 -0.55 8.50 8.41 2jwoA13 CYS 420 HA 0.04 0.12 0.42 -0.75 4.58 4.42 2jwoA13 CYS 420 HB2 0.08 -0.08 -0.60 -0.04 2.97 2.33 2jwoA13 CYS 420 HB3 0.05 -0.13 -0.03 -0.04 2.97 2.82 2jwoA13 PRO 421 HA 0.02 0.15 0.53 -0.51 4.44 4.63 2jwoA13 PRO 421 HB2 0.00 0.08 0.09 -0.04 2.28 2.42 2jwoA13 PRO 421 HB3 -0.01 0.04 0.12 -0.04 2.02 2.13 2jwoA13 PRO 421 HG2 -0.00 0.09 0.01 -0.04 2.03 2.08 2jwoA13 PRO 421 HG3 -0.02 0.06 0.07 -0.04 2.03 2.10 2jwoA13 PRO 421 HD2 0.01 0.12 0.17 -0.04 3.68 3.94 2jwoA13 PRO 421 HD3 -0.02 0.11 0.21 -0.04 3.65 3.90 2jwoA13 THR 422 H 0.04 -0.04 -0.50 -0.55 8.28 7.23 2jwoA13 THR 422 HA 0.03 0.22 0.63 -0.75 4.39 4.52 2jwoA13 THR 422 HB 0.03 0.03 0.15 -0.04 4.32 4.49 2jwoA13 THR 422 HG23 0.02 0.03 -0.13 -0.04 1.22 1.10 2jwoA13 CYS 423 H 0.06 0.17 -0.08 -0.55 8.50 8.10 2jwoA13 CYS 423 HA 0.10 0.14 0.57 -0.75 4.58 4.63 2jwoA13 CYS 423 HB2 0.12 -0.10 0.11 -0.04 2.97 3.06 2jwoA13 CYS 423 HB3 0.11 0.10 0.18 -0.04 2.97 3.32 2jwoA13 ASP 424 H 0.10 0.04 0.12 -0.55 8.40 8.11 2jwoA13 ASP 424 HA 0.08 0.18 0.51 -0.75 4.63 4.65 2jwoA13 ASP 424 HB2 0.06 -0.02 -0.16 -0.04 2.71 2.55 2jwoA13 ASP 424 HB3 0.07 -0.00 0.11 -0.04 2.70 2.84 2jwoA13 VAL 425 H 0.09 0.03 0.09 -0.55 8.24 7.90 2jwoA13 VAL 425 HA 0.10 0.01 0.45 -0.75 4.13 3.93 2jwoA13 VAL 425 HB -0.08 0.25 0.22 -0.04 2.12 2.47 2jwoA13 VAL 425 HG13 -0.64 -0.02 -0.06 -0.04 0.97 0.21 2jwoA13 VAL 425 HG23 -0.57 -0.03 0.04 -0.04 0.95 0.35 2jwoA13 ASP 426 H 0.33 0.19 0.11 -0.55 8.40 8.48 2jwoA13 ASP 426 HA 0.21 0.05 0.52 -0.75 4.63 4.65 2jwoA13 ASP 426 HB2 0.10 0.14 -0.71 -0.04 2.71 2.20 2jwoA13 ASP 426 HB3 0.01 -0.11 -0.03 -0.04 2.70 2.52 2jwoA13 ILE 427 H -1.81 0.22 0.13 -0.55 8.25 6.24 2jwoA13 ILE 427 HA 0.03 0.09 0.35 -0.75 4.18 3.89 2jwoA13 ILE 427 HB -1.79 0.02 0.14 -0.04 1.89 0.21 2jwoA13 ILE 427 HG12 -0.18 0.01 -0.03 -0.04 1.49 1.25 2jwoA13 ILE 427 HG13 -0.05 0.07 0.07 -0.04 1.21 1.25 2jwoA13 ILE 427 HG23 -0.69 -0.02 0.01 -0.04 0.93 0.19 2jwoA13 ILE 427 HD13 0.24 0.01 0.02 -0.04 0.88 1.11 2jwoA13 ASN 428 H -0.26 -0.01 -0.47 -0.55 8.53 7.24 2jwoA13 ASN 428 HA -0.08 0.06 0.34 -0.75 4.76 4.33 2jwoA13 ASN 428 HB2 -0.11 -0.05 0.06 -0.04 2.88 2.74 2jwoA13 ASN 428 HB3 -0.05 0.02 -0.05 -0.04 2.79 2.68 2jwoA13 ASN 428 HD21 -0.05 -0.02 -0.00 -0.04 7.03 6.92 2jwoA13 ASN 428 HD22 -0.03 0.01 -0.00 -0.04 7.74 7.67 2jwoA13 THR 429 H 0.05 0.40 -0.39 -0.55 8.28 7.80 2jwoA13 THR 429 HA 0.03 0.17 0.72 -0.75 4.39 4.54 2jwoA13 THR 429 HB 0.02 0.01 -0.19 -0.04 4.32 4.11 2jwoA13 THR 429 HG23 0.08 -0.03 -0.07 -0.04 1.22 1.16 2jwoA13 TRP 430 H 0.23 0.14 0.05 -0.55 7.97 7.84 2jwoA13 TRP 430 HA 0.03 0.13 0.81 -0.75 4.62 4.83 2jwoA13 TRP 430 HB2 0.20 -0.13 -0.14 -0.04 3.23 3.12 2jwoA13 TRP 430 HB3 0.29 -0.05 -0.28 -0.04 3.23 3.14 2jwoA13 TRP 430 HD1 -0.00 0.03 0.01 -0.04 7.22 7.21 2jwoA13 TRP 430 HE1 -0.08 -0.10 0.01 -0.04 10.20 9.99 2jwoA13 TRP 430 HE3 0.41 0.06 -0.53 -0.04 7.59 7.49 2jwoA13 TRP 430 HZ2 0.04 -0.17 -0.07 -0.04 7.44 7.20 2jwoA13 TRP 430 HZ3 0.16 -0.04 -0.76 -0.04 7.13 6.45 2jwoA13 TRP 430 HH2 0.06 -0.02 -0.31 -0.04 7.19 6.88 2jwoA13 VAL 431 H -1.96 0.14 0.13 -0.55 8.24 6.00 2jwoA13 VAL 431 HA -0.15 0.19 0.60 -0.75 4.13 4.02 2jwoA13 VAL 431 HB -0.21 0.07 -0.02 -0.04 2.12 1.92 2jwoA13 VAL 431 HG13 -0.10 0.04 -0.35 -0.04 0.97 0.52 2jwoA13 VAL 431 HG23 -0.34 -0.02 -0.17 -0.04 0.95 0.37 2jwoA13 PRO 432 HA -0.01 -0.05 0.41 -0.51 4.44 4.28 2jwoA13 PRO 432 HB2 0.02 0.17 0.09 -0.04 2.28 2.52 2jwoA13 PRO 432 HB3 0.17 -0.16 0.14 -0.04 2.02 2.13 2jwoA13 PRO 432 HG2 -0.06 0.08 0.14 -0.04 2.03 2.16 2jwoA13 PRO 432 HG3 0.05 0.07 0.11 -0.04 2.03 2.21 2jwoA13 PRO 432 HD2 -0.12 0.15 0.16 -0.04 3.68 3.84 2jwoA13 PRO 432 HD3 0.06 0.16 0.15 -0.04 3.65 3.98 2jwoA13 PHE 433 H -0.32 0.12 0.27 -0.55 8.34 7.86 2jwoA13 PHE 433 HA -0.33 0.20 0.63 -0.75 4.62 4.36 2jwoA13 PHE 433 HB2 -0.66 0.05 0.14 -0.04 3.15 2.64 2jwoA13 PHE 433 HB3 -0.85 -0.09 -0.01 -0.04 3.06 2.07 2jwoA13 PHE 433 HD2 -0.33 -0.04 -0.11 -0.04 7.28 6.77 2jwoA13 PHE 433 HE2 -0.14 0.01 -0.00 -0.04 7.38 7.21 2jwoA13 PHE 433 HZ -0.10 0.02 0.01 -0.04 7.32 7.20 2jwoA13 TYR 434 H -0.17 -0.02 0.07 -0.55 8.29 7.62 2jwoA13 TYR 434 HA 0.06 0.11 0.68 -0.75 4.56 4.66 2jwoA13 TYR 434 HB2 0.12 -0.02 0.11 -0.04 3.06 3.22 2jwoA13 TYR 434 HB3 0.09 0.01 0.14 -0.04 2.98 3.18 2jwoA13 TYR 434 HD2 0.20 0.10 0.04 -0.04 7.15 7.45 2jwoA13 TYR 434 HE2 0.26 -0.07 0.03 -0.04 6.85 7.03 2jwoA13 SER 435 H 0.15 0.12 0.17 -0.55 8.46 8.35 2jwoA13 SER 435 HA 0.04 0.23 0.60 -0.75 4.49 4.60 2jwoA13 SER 435 HB2 0.03 -0.04 0.10 -0.04 3.95 4.00 2jwoA13 SER 435 HB3 0.04 0.02 0.02 -0.04 3.93 3.97 2jwoA13 THR 436 H 0.14 -0.17 -0.17 -0.55 8.28 7.54 2jwoA13 THR 436 HA 0.05 0.25 0.83 -0.75 4.39 4.77 2jwoA13 THR 436 HB 0.04 0.05 -0.03 -0.04 4.32 4.34 2jwoA13 THR 436 HG23 0.04 0.02 -0.07 -0.04 1.22 1.18 2jwoA13 GLU 437 H 0.16 -0.20 -0.10 -0.55 8.60 7.91 2jwoA13 GLU 437 HA 0.04 0.14 0.43 -0.75 4.29 4.15 2jwoA13 GLU 437 HB2 0.33 -0.13 0.06 -0.04 2.09 2.30 2jwoA13 GLU 437 HB3 0.14 0.07 -0.00 -0.04 1.99 2.15 2jwoA13 GLU 437 HG2 -0.06 0.09 -0.15 -0.04 2.34 2.18 2jwoA13 GLU 437 HG3 -0.02 0.09 -0.07 -0.04 2.34 2.30 2jwoA13 LEU 438 H 0.03 0.16 0.00 -0.55 8.37 8.02 2jwoA13 LEU 438 HA 0.09 0.22 0.82 -0.75 4.35 4.73 2jwoA13 LEU 438 HB2 0.03 -0.03 0.12 -0.04 1.64 1.72 2jwoA13 LEU 438 HB3 0.06 0.03 0.09 -0.04 1.64 1.78 2jwoA13 LEU 438 HG 0.05 0.09 -0.31 -0.04 1.64 1.43 2jwoA13 LEU 438 HD13 0.03 0.00 -0.03 -0.04 0.93 0.89 2jwoA13 LEU 438 HD23 0.05 0.00 -0.03 -0.04 0.89 0.87 2jwoA13 ASN 439 H 0.18 0.24 -0.07 -0.55 8.53 8.33 2jwoA13 ASN 439 HA 0.42 -0.02 0.25 -0.75 4.76 4.65 2jwoA13 ASN 439 HB2 0.16 -0.04 -0.39 -0.04 2.88 2.58 2jwoA13 ASN 439 HB3 0.23 0.09 0.19 -0.04 2.79 3.26 2jwoA13 ASN 439 HD21 0.18 0.01 0.03 -0.04 7.03 7.21 2jwoA13 ASN 439 HD22 0.16 0.02 0.03 -0.04 7.74 7.90 2jwoA13 LYS 440 H 0.32 0.05 -0.31 -0.55 8.42 7.93 2jwoA13 LYS 440 HA -0.77 0.13 0.60 -0.75 4.32 3.53 2jwoA13 LYS 440 HB2 -0.83 0.03 -0.01 -0.04 1.87 1.02 2jwoA13 LYS 440 HB3 -0.21 0.21 -0.27 -0.04 1.79 1.48 2jwoA13 LYS 440 HG2 -0.06 0.02 -0.24 -0.04 1.46 1.13 2jwoA13 LYS 440 HG3 -0.16 -0.13 -0.12 -0.04 1.46 1.01 2jwoA13 LYS 440 HD2 -0.18 -0.07 -0.05 -0.04 1.69 1.34 2jwoA13 LYS 440 HD3 -0.76 0.11 -0.09 -0.04 1.68 0.90 2jwoA13 LYS 440 HE2 -0.05 0.02 -0.02 -0.04 2.99 2.89 2jwoA13 LYS 440 HE3 -0.08 0.12 -0.04 -0.04 2.99 2.95 2jwoA13 PRO 441 HA 0.05 0.00 0.43 -0.51 4.44 4.41 2jwoA13 PRO 441 HB2 -0.15 0.02 -0.10 -0.04 2.28 2.01 2jwoA13 PRO 441 HB3 -0.98 -0.01 0.05 -0.04 2.02 1.04 2jwoA13 PRO 441 HG2 -0.73 0.05 -0.02 -0.04 2.03 1.30 2jwoA13 PRO 441 HG3 -1.27 0.08 -0.08 -0.04 2.03 0.72 2jwoA13 PRO 441 HD2 -1.64 0.13 0.14 -0.04 3.68 2.27 2jwoA13 PRO 441 HD3 -2.49 0.13 0.04 -0.04 3.65 1.29 2jwoA13 ALA 442 H 0.24 0.01 0.17 -0.55 8.40 8.28 2jwoA13 ALA 442 HA -0.12 0.23 0.78 -0.75 4.34 4.48 2jwoA13 ALA 442 HB3 -0.57 -0.01 0.10 -0.04 1.41 0.89 2jwoA13 MET 443 H 0.31 0.24 0.09 -0.55 8.47 8.56 2jwoA13 MET 443 HA 0.09 0.16 0.56 -0.75 4.52 4.58 2jwoA13 MET 443 HB2 -0.02 0.01 0.01 -0.04 2.15 2.12 2jwoA13 MET 443 HB3 0.18 0.05 -0.16 -0.04 2.03 2.05 2jwoA13 MET 443 HG2 -0.26 -0.13 -0.48 -0.04 2.63 1.72 2jwoA13 MET 443 HG3 0.33 -0.10 -0.37 -0.04 2.56 2.37 2jwoA13 MET 443 HE3 -0.15 -0.02 -0.26 -0.04 2.10 1.63 2jwoA13 ILE 444 H -0.01 0.75 0.31 -0.55 8.25 8.75 2jwoA13 ILE 444 HA 0.15 0.20 0.85 -0.75 4.18 4.62 2jwoA13 ILE 444 HB -0.98 0.05 0.02 -0.04 1.89 0.94 2jwoA13 ILE 444 HG12 -0.45 -0.06 -0.15 -0.04 1.49 0.79 2jwoA13 ILE 444 HG13 -1.34 -0.00 -0.23 -0.04 1.21 -0.41 2jwoA13 ILE 444 HG23 -0.37 -0.02 -0.32 -0.04 0.93 0.18 2jwoA13 ILE 444 HD13 -0.17 -0.00 -0.29 -0.04 0.88 0.38 2jwoA13 TYR 445 H -0.68 0.17 0.15 -0.55 8.29 7.37 2jwoA13 TYR 445 HA -1.07 0.42 0.99 -0.75 4.56 4.14 2jwoA13 TYR 445 HB2 -0.95 0.06 -0.01 -0.04 3.06 2.13 2jwoA13 TYR 445 HB3 -1.84 -0.06 -0.02 -0.04 2.98 1.02 2jwoA13 TYR 445 HD2 -0.34 0.13 -0.09 -0.04 7.15 6.81 2jwoA13 TYR 445 HE2 -0.13 -0.01 0.00 -0.04 6.85 6.68 2jwoA13 CYS 446 H -0.44 0.38 0.33 -0.55 8.50 8.22 2jwoA13 CYS 446 HA -0.22 0.19 0.49 -0.75 4.58 4.30 2jwoA13 CYS 446 HB2 -0.37 0.07 0.16 -0.04 2.97 2.79 2jwoA13 CYS 446 HB3 0.14 -0.25 0.23 -0.04 2.97 3.05 2jwoA13 SER 447 H -0.15 0.16 0.22 -0.55 8.46 8.14 2jwoA13 SER 447 HA -0.00 0.22 0.73 -0.75 4.49 4.69 2jwoA13 SER 447 HB2 -0.68 0.21 -0.07 -0.04 3.95 3.36 2jwoA13 SER 447 HB3 -0.58 -0.02 0.08 -0.04 3.93 3.37 2jwoA13 HIS 448 H 0.16 -0.07 -0.42 -0.55 8.41 7.53 2jwoA13 HIS 448 HA 0.06 0.23 0.56 -0.75 4.63 4.72 2jwoA13 HIS 448 HB2 -0.08 -0.03 0.07 -0.04 3.26 3.20 2jwoA13 HIS 448 HB3 -0.12 -0.27 0.04 -0.04 3.20 2.81 2jwoA13 HIS 448 HD2 -0.20 -0.05 0.06 -0.04 6.97 6.73 2jwoA13 HIS 448 HE1 -0.04 0.08 0.01 -0.04 7.75 7.75 2jwoA13 GLY 449 H -0.63 0.12 0.12 -0.55 8.43 7.50 2jwoA13 GLY 449 HA2 -0.08 0.15 0.36 -0.51 4.01 3.93 2jwoA13 GLY 449 HA3 -0.11 0.01 0.31 -0.51 4.01 3.70 2jwoA13 ASP 450 H 0.09 -0.14 -0.29 -0.55 8.40 7.52 2jwoA13 ASP 450 HA 0.02 0.20 0.68 -0.75 4.63 4.78 2jwoA13 ASP 450 HB2 0.03 -0.04 -0.02 -0.04 2.71 2.64 2jwoA13 ASP 450 HB3 0.02 -0.12 -0.05 -0.04 2.70 2.52 2jwoA13 GLY 451 H 0.12 -0.22 -0.19 -0.55 8.43 7.59 2jwoA13 GLY 451 HA2 0.11 -0.21 0.31 -0.51 4.01 3.71 2jwoA13 GLY 451 HA3 0.01 0.25 0.32 -0.51 4.01 4.08 2jwoA13 HIS 452 H 0.10 -0.05 0.21 -0.55 8.41 8.13 2jwoA13 HIS 452 HA -0.07 0.30 0.86 -0.75 4.63 4.97 2jwoA13 HIS 452 HB2 0.03 0.04 0.08 -0.04 3.26 3.38 2jwoA13 HIS 452 HB3 0.02 0.05 -0.15 -0.04 3.20 3.08 2jwoA13 HIS 452 HD2 0.03 0.11 -0.15 -0.04 6.97 6.92 2jwoA13 HIS 452 HE1 0.35 -0.08 -0.01 -0.04 7.75 7.96 2jwoA13 TRP 453 H 0.21 0.16 0.17 -0.55 7.97 7.96 2jwoA13 TRP 453 HA -0.16 0.42 0.90 -0.75 4.62 5.02 2jwoA13 TRP 453 HB2 -0.08 -0.03 0.17 -0.04 3.23 3.25 2jwoA13 TRP 453 HB3 -0.17 0.00 -0.04 -0.04 3.23 2.98 2jwoA13 TRP 453 HD1 -0.05 -0.01 -0.04 -0.04 7.22 7.08 2jwoA13 TRP 453 HE1 -0.07 0.02 -0.08 -0.04 10.20 10.04 2jwoA13 TRP 453 HE3 -0.15 -0.03 -0.40 -0.04 7.59 6.96 2jwoA13 TRP 453 HZ2 -0.08 0.01 -0.07 -0.04 7.44 7.26 2jwoA13 TRP 453 HZ3 -0.07 0.25 -0.18 -0.04 7.13 7.09 2jwoA13 TRP 453 HH2 0.00 0.01 -0.05 -0.04 7.19 7.11 2jwoA13 VAL 454 H -0.02 0.60 0.36 -0.55 8.24 8.63 2jwoA13 VAL 454 HA -0.20 0.16 0.78 -0.75 4.13 4.12 2jwoA13 VAL 454 HB -0.03 0.02 0.17 -0.04 2.12 2.24 2jwoA13 VAL 454 HG13 0.00 0.02 -0.23 -0.04 0.97 0.72 2jwoA13 VAL 454 HG23 -0.24 -0.03 -0.06 -0.04 0.95 0.58 2jwoA13 HIS 455 H -0.46 0.10 0.11 -0.55 8.41 7.60 2jwoA13 HIS 455 HA 0.07 0.25 0.36 -0.75 4.63 4.55 2jwoA13 HIS 455 HB2 0.09 -0.06 0.02 -0.04 3.26 3.27 2jwoA13 HIS 455 HB3 0.11 -0.11 0.08 -0.04 3.20 3.24 2jwoA13 HIS 455 HD2 -0.02 -0.04 -0.21 -0.04 6.97 6.65 2jwoA13 HIS 455 HE1 0.04 0.36 -0.12 -0.04 7.75 7.99 2jwoA13 ALA 456 H 0.20 0.29 0.30 -0.55 8.40 8.64 2jwoA13 ALA 456 HA 0.16 0.23 0.61 -0.75 4.34 4.59 2jwoA13 ALA 456 HB3 0.14 0.00 0.03 -0.04 1.41 1.54 2jwoA13 GLN 457 H 0.34 0.08 0.09 -0.55 8.47 8.43 2jwoA13 GLN 457 HA 0.17 0.09 0.26 -0.75 4.36 4.13 2jwoA13 GLN 457 HB2 0.03 0.11 0.04 -0.04 2.15 2.28 2jwoA13 GLN 457 HB3 0.31 -0.01 0.06 -0.04 2.02 2.34 2jwoA13 GLN 457 HG2 0.36 -0.15 0.10 -0.04 2.40 2.67 2jwoA13 GLN 457 HG3 0.17 0.09 -0.20 -0.04 2.39 2.41 2jwoA13 GLN 457 HE21 -0.03 -0.04 0.03 -0.04 6.97 6.89 2jwoA13 GLN 457 HE22 -0.20 0.07 0.04 -0.04 7.69 7.56 2jwoA13 CYS 458 H 0.21 -0.02 -0.65 -0.55 8.50 7.49 2jwoA13 CYS 458 HA 0.10 0.08 0.31 -0.75 4.58 4.32 2jwoA13 CYS 458 HB2 0.22 0.04 -0.18 -0.04 2.97 3.01 2jwoA13 CYS 458 HB3 0.15 0.03 -0.11 -0.04 2.97 3.01 2jwoA13 MET 459 H 0.14 0.41 -0.74 -0.55 8.47 7.73 2jwoA13 MET 459 HA 0.07 0.09 0.65 -0.75 4.52 4.58 2jwoA13 MET 459 HB2 0.13 0.11 0.03 -0.04 2.15 2.38 2jwoA13 MET 459 HB3 0.09 -0.06 0.05 -0.04 2.03 2.07 2jwoA13 MET 459 HG2 0.14 0.09 -0.08 -0.04 2.63 2.74 2jwoA13 MET 459 HG3 0.13 -0.05 -0.02 -0.04 2.56 2.58 2jwoA13 MET 459 HE3 0.07 -0.02 0.07 -0.04 2.10 2.17 2jwoA13 ASP 460 H 0.06 0.25 -0.57 -0.55 8.40 7.59 2jwoA13 ASP 460 HA 0.04 -0.01 0.35 -0.75 4.63 4.26 2jwoA13 ASP 460 HB2 0.03 0.20 -0.17 -0.04 2.71 2.73 2jwoA13 ASP 460 HB3 0.03 -0.04 0.11 -0.04 2.70 2.76 2jwoA13 LEU 461 H 0.08 0.19 0.11 -0.55 8.37 8.21 2jwoA13 LEU 461 HA 0.06 0.16 0.63 -0.75 4.35 4.44 2jwoA13 LEU 461 HB2 0.14 0.06 -0.41 -0.04 1.64 1.40 2jwoA13 LEU 461 HB3 0.14 -0.11 -0.09 -0.04 1.64 1.53 2jwoA13 LEU 461 HG 0.03 0.19 0.14 -0.04 1.64 1.97 2jwoA13 LEU 461 HD13 0.10 -0.04 -0.32 -0.04 0.93 0.63 2jwoA13 LEU 461 HD23 0.02 -0.05 -0.08 -0.04 0.89 0.74 2jwoA13 GLU 462 H 0.10 0.13 0.15 -0.55 8.60 8.43 2jwoA13 GLU 462 HA 0.17 0.29 0.89 -0.75 4.29 4.89 2jwoA13 GLU 462 HB2 0.07 0.10 -0.06 -0.04 2.09 2.16 2jwoA13 GLU 462 HB3 0.08 -0.23 0.06 -0.04 1.99 1.87 2jwoA13 GLU 462 HG2 0.11 -0.15 0.20 -0.04 2.34 2.45 2jwoA13 GLU 462 HG3 0.10 0.15 0.05 -0.04 2.34 2.59 2jwoA13 GLU 463 H 0.16 0.27 0.16 -0.55 8.60 8.65 2jwoA13 GLU 463 HA 0.34 0.06 0.38 -0.75 4.29 4.31 2jwoA13 GLU 463 HB2 0.18 -0.00 0.12 -0.04 2.09 2.34 2jwoA13 GLU 463 HB3 0.18 0.11 0.14 -0.04 1.99 2.38 2jwoA13 GLU 463 HG2 0.02 0.13 0.09 -0.04 2.34 2.54 2jwoA13 GLU 463 HG3 0.08 -0.28 0.15 -0.04 2.34 2.26 2jwoA13 ARG 464 H 0.10 0.04 -0.31 -0.55 8.46 7.74 2jwoA13 ARG 464 HA 0.08 0.16 0.47 -0.75 4.34 4.30 2jwoA13 ARG 464 HB2 0.06 -0.02 0.12 -0.04 1.90 2.02 2jwoA13 ARG 464 HB3 0.06 0.01 0.07 -0.04 1.80 1.90 2jwoA13 ARG 464 HG2 0.07 0.02 0.02 -0.04 1.67 1.74 2jwoA13 ARG 464 HG3 0.05 0.03 0.02 -0.04 1.67 1.73 2jwoA13 ARG 464 HD2 0.03 0.03 0.00 -0.04 3.22 3.25 2jwoA13 ARG 464 HD3 0.04 -0.01 -0.01 -0.04 3.22 3.20 2jwoA13 THR 465 H 0.07 0.07 -0.03 -0.55 8.28 7.84 2jwoA13 THR 465 HA 0.01 0.08 0.34 -0.75 4.39 4.06 2jwoA13 THR 465 HB 0.05 -0.03 0.10 -0.04 4.32 4.40 2jwoA13 THR 465 HG23 -0.09 0.04 0.01 -0.04 1.22 1.14 2jwoA13 LEU 466 H 0.13 0.27 -0.55 -0.55 8.37 7.67 2jwoA13 LEU 466 HA 0.21 0.06 0.32 -0.75 4.35 4.18 2jwoA13 LEU 466 HB2 0.18 0.08 0.03 -0.04 1.64 1.88 2jwoA13 LEU 466 HB3 0.11 0.10 0.00 -0.04 1.64 1.80 2jwoA13 LEU 466 HG 0.17 0.00 -0.04 -0.04 1.64 1.72 2jwoA13 LEU 466 HD13 -0.16 -0.04 -0.05 -0.04 0.93 0.65 2jwoA13 LEU 466 HD23 0.02 0.02 -0.11 -0.04 0.89 0.77 2jwoA13 ILE 467 H 0.11 0.34 -0.20 -0.55 8.25 7.96 2jwoA13 ILE 467 HA 0.07 0.03 0.40 -0.75 4.18 3.93 2jwoA13 ILE 467 HB 0.09 0.16 0.34 -0.04 1.89 2.43 2jwoA13 ILE 467 HG12 0.05 0.02 -0.01 -0.04 1.49 1.51 2jwoA13 ILE 467 HG13 0.06 -0.02 0.05 -0.04 1.21 1.26 2jwoA13 ILE 467 HG23 0.08 -0.01 -0.09 -0.04 0.93 0.87 2jwoA13 ILE 467 HD13 0.06 -0.01 0.01 -0.04 0.88 0.90 2jwoA13 HIS 468 H 0.17 0.57 -0.05 -0.55 8.41 8.56 2jwoA13 HIS 468 HA 0.02 0.04 0.35 -0.75 4.63 4.29 2jwoA13 HIS 468 HB2 0.02 -0.05 0.04 -0.04 3.26 3.23 2jwoA13 HIS 468 HB3 0.01 0.05 0.14 -0.04 3.20 3.37 2jwoA13 HIS 468 HD2 0.01 -0.03 -0.01 -0.04 6.97 6.89 2jwoA13 HIS 468 HE1 -0.00 0.01 -0.05 -0.04 7.75 7.66 2jwoA13 LEU 469 H 0.19 0.66 -0.19 -0.55 8.37 8.49 2jwoA13 LEU 469 HA 0.17 -0.01 0.35 -0.75 4.35 4.12 2jwoA13 LEU 469 HB2 0.15 0.18 0.18 -0.04 1.64 2.10 2jwoA13 LEU 469 HB3 0.30 -0.05 -0.02 -0.04 1.64 1.83 2jwoA13 LEU 469 HG -0.07 -0.03 0.00 -0.04 1.64 1.50 2jwoA13 LEU 469 HD13 -0.71 -0.03 -0.09 -0.04 0.93 0.06 2jwoA13 LEU 469 HD23 -0.23 -0.02 -0.05 -0.04 0.89 0.54 2jwoA13 SER 470 H 0.11 0.32 -0.79 -0.55 8.46 7.56 2jwoA13 SER 470 HA 0.09 0.03 0.63 -0.75 4.49 4.48 2jwoA13 SER 470 HB2 0.08 0.06 0.09 -0.04 3.95 4.13 2jwoA13 SER 470 HB3 0.06 0.09 0.14 -0.04 3.93 4.18 2jwoA13 GLU 471 H 0.03 0.46 -0.44 -0.55 8.60 8.10 2jwoA13 GLU 471 HA -0.01 -0.02 0.42 -0.75 4.29 3.92 2jwoA13 GLU 471 HB2 -0.12 0.17 0.23 -0.04 2.09 2.32 2jwoA13 GLU 471 HB3 -0.07 0.05 0.02 -0.04 1.99 1.95 2jwoA13 GLU 471 HG2 -0.11 -0.04 0.02 -0.04 2.34 2.16 2jwoA13 GLU 471 HG3 -0.04 -0.02 0.10 -0.04 2.34 2.33 2jwoA13 GLY 472 H 0.03 0.10 -0.45 -0.55 8.43 7.57 2jwoA13 GLY 472 HA2 0.04 -0.06 0.27 -0.51 4.01 3.75 2jwoA13 GLY 472 HA3 0.02 0.22 0.81 -0.51 4.01 4.55 2jwoA13 SER 473 H 0.04 0.11 0.11 -0.55 8.46 8.17 2jwoA13 SER 473 HA 0.04 -0.00 0.32 -0.75 4.49 4.10 2jwoA13 SER 473 HB2 0.01 0.08 -0.58 -0.04 3.95 3.42 2jwoA13 SER 473 HB3 0.02 -0.01 0.24 -0.04 3.93 4.14 2jwoA13 ASN 474 H 0.07 0.09 -0.06 -0.55 8.53 8.09 2jwoA13 ASN 474 HA 0.03 0.18 0.90 -0.75 4.76 5.11 2jwoA13 ASN 474 HB2 0.07 0.02 0.03 -0.04 2.88 2.96 2jwoA13 ASN 474 HB3 0.05 -0.07 0.01 -0.04 2.79 2.73 2jwoA13 ASN 474 HD21 0.04 -0.25 -0.24 -0.04 7.03 6.53 2jwoA13 ASN 474 HD22 0.00 0.01 -0.06 -0.04 7.74 7.66 2jwoA13 LYS 475 H -0.01 0.19 0.04 -0.55 8.42 8.09 2jwoA13 LYS 475 HA -0.16 0.11 0.47 -0.75 4.32 3.98 2jwoA13 LYS 475 HB2 0.01 -0.02 0.19 -0.04 1.87 2.02 2jwoA13 LYS 475 HB3 -0.24 0.04 0.12 -0.04 1.79 1.67 2jwoA13 LYS 475 HG2 -0.00 0.04 0.01 -0.04 1.46 1.46 2jwoA13 LYS 475 HG3 -0.01 -0.05 -0.09 -0.04 1.46 1.27 2jwoA13 LYS 475 HD2 0.04 0.01 0.04 -0.04 1.69 1.75 2jwoA13 LYS 475 HD3 0.10 0.00 0.04 -0.04 1.68 1.78 2jwoA13 LYS 475 HE2 0.06 -0.00 0.01 -0.04 2.99 3.01 2jwoA13 LYS 475 HE3 0.03 0.00 -0.02 -0.04 2.99 2.96 2jwoA13 TYR 476 H -0.18 0.54 0.07 -0.55 8.29 8.17 2jwoA13 TYR 476 HA -0.17 -0.02 0.34 -0.75 4.56 3.95 2jwoA13 TYR 476 HB2 -0.35 0.08 0.12 -0.04 3.06 2.87 2jwoA13 TYR 476 HB3 -0.62 0.13 0.11 -0.04 2.98 2.56 2jwoA13 TYR 476 HD2 -0.15 0.02 -0.36 -0.04 7.15 6.62 2jwoA13 TYR 476 HE2 -0.03 -0.01 -0.15 -0.04 6.85 6.62 2jwoA13 TYR 477 H -0.10 0.17 0.21 -0.55 8.29 8.02 2jwoA13 TYR 477 HA 0.07 -0.09 0.90 -0.75 4.56 4.69 2jwoA13 TYR 477 HB2 -0.03 -0.00 0.20 -0.04 3.06 3.18 2jwoA13 TYR 477 HB3 0.05 0.05 -0.07 -0.04 2.98 2.96 2jwoA13 TYR 477 HD2 0.05 -0.10 0.03 -0.04 7.15 7.09 2jwoA13 TYR 477 HE2 0.04 -0.02 -0.07 -0.04 6.85 6.76 2jwoA13 CYS 478 H 0.23 -0.01 0.06 -0.55 8.50 8.23 2jwoA13 CYS 478 HA 0.15 0.16 0.28 -0.75 4.58 4.42 2jwoA13 CYS 478 HB2 0.07 0.07 0.14 -0.04 2.97 3.21 2jwoA13 CYS 478 HB3 0.08 0.02 0.10 -0.04 2.97 3.13 2jwoA13 ASN 479 H 0.06 0.13 0.16 -0.55 8.53 8.34 2jwoA13 ASN 479 HA 0.04 0.28 0.70 -0.75 4.76 5.02 2jwoA13 ASN 479 HB2 0.05 0.02 0.12 -0.04 2.88 3.03 2jwoA13 ASN 479 HB3 0.01 -0.03 0.06 -0.04 2.79 2.79 2jwoA13 ASN 479 HD21 -0.00 -0.09 0.09 -0.04 7.03 6.99 2jwoA13 ASN 479 HD22 0.01 0.04 0.02 -0.04 7.74 7.77 2jwoA13 GLU 480 H -0.09 0.07 0.08 -0.55 8.60 8.11 2jwoA13 GLU 480 HA -0.15 0.16 0.48 -0.75 4.29 4.03 2jwoA13 GLU 480 HB2 -0.19 -0.02 0.14 -0.04 2.09 1.98 2jwoA13 GLU 480 HB3 -0.74 0.00 0.00 -0.04 1.99 1.22 2jwoA13 GLU 480 HG2 -0.31 0.01 0.05 -0.04 2.34 2.05 2jwoA13 GLU 480 HG3 -0.20 0.04 0.18 -0.04 2.34 2.32 2jwoA13 HIS 481 H -0.03 0.08 -0.90 -0.55 8.41 7.02 2jwoA13 HIS 481 HA -0.05 0.21 0.74 -0.75 4.63 4.78 2jwoA13 HIS 481 HB2 0.13 -0.10 -0.09 -0.04 3.26 3.16 2jwoA13 HIS 481 HB3 0.08 0.06 0.10 -0.04 3.20 3.41 2jwoA13 HIS 481 HD2 -0.29 0.11 0.03 -0.04 6.97 6.78 2jwoA13 HIS 481 HE1 -0.41 0.02 -0.08 -0.04 7.75 7.23 2jwoA13 VAL 482 H 0.02 0.22 -0.20 -0.55 8.24 7.72 2jwoA13 VAL 482 HA -0.08 0.18 0.71 -0.75 4.13 4.18 2jwoA13 VAL 482 HB 0.05 0.34 0.12 -0.04 2.12 2.58 2jwoA13 VAL 482 HG13 -0.00 -0.05 0.06 -0.04 0.97 0.94 2jwoA13 VAL 482 HG23 -0.01 -0.01 0.05 -0.04 0.95 0.94 2jwoA13 GLN 483 H -0.01 -0.01 -0.03 -0.55 8.47 7.87 2jwoA13 GLN 483 HA -0.03 0.25 0.74 -0.75 4.36 4.56 2jwoA13 GLN 483 HB2 -0.01 0.01 0.10 -0.04 2.15 2.21 2jwoA13 GLN 483 HB3 -0.02 -0.00 -0.01 -0.04 2.02 1.95 2jwoA13 GLN 483 HG2 -0.02 -0.07 0.00 -0.04 2.40 2.27 2jwoA13 GLN 483 HG3 -0.01 0.02 -0.29 -0.04 2.39 2.06 2jwoA13 GLN 483 HE21 -0.01 0.02 0.00 -0.04 6.97 6.94 2jwoA13 GLN 483 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 2jwoA13 ILE 484 H 0.01 -0.08 -0.43 -0.55 8.25 7.20 2jwoA13 ILE 484 HA 0.02 -0.03 0.40 -0.75 4.18 3.82 2jwoA13 ILE 484 HB 0.09 -0.00 0.06 -0.04 1.89 2.00 2jwoA13 ILE 484 HG12 0.19 -0.03 -0.06 -0.04 1.49 1.54 2jwoA13 ILE 484 HG13 0.07 0.05 -0.18 -0.04 1.21 1.11 2jwoA13 ILE 484 HG23 0.09 -0.00 -0.10 -0.04 0.93 0.88 2jwoA13 ILE 484 HD13 0.09 -0.01 0.02 -0.04 0.88 0.94 2jwoA13 ALA 485 H 0.01 0.01 0.18 -0.55 8.40 8.06 2jwoA13 ALA 485 HA -0.00 -0.04 0.33 -0.75 4.34 3.87 2jwoA13 ALA 485 HB3 0.00 0.04 -0.03 -0.04 1.41 1.37 2jwoA13 ARG 486 H -0.02 0.15 0.19 -0.55 8.46 8.24 2jwoA13 ARG 486 HA -0.04 0.19 0.61 -0.75 4.34 4.35 2jwoA13 ARG 486 HB2 -0.02 -0.05 0.03 -0.04 1.90 1.82 2jwoA13 ARG 486 HB3 -0.02 0.09 -0.26 -0.04 1.80 1.57 2jwoA13 ARG 486 HG2 -0.01 -0.09 -0.00 -0.04 1.67 1.52 2jwoA13 ARG 486 HG3 -0.01 0.00 -0.18 -0.04 1.67 1.44 2jwoA13 ARG 486 HD2 -0.01 -0.02 -0.05 -0.04 3.22 3.10 2jwoA13 ARG 486 HD3 -0.01 0.02 -0.06 -0.04 3.22 3.12 2jwoA13 ALA 487 H -0.03 0.10 0.04 -0.55 8.40 7.96 2jwoA13 ALA 487 HA -0.02 0.04 0.21 -0.75 4.34 3.82 2jwoA13 ALA 487 HB3 -0.01 0.02 -0.06 -0.04 1.41 1.32