============================================================================= 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 55.673 -12.361 -4.099 -99.200 -91.000 TYR 10 0.840 61.530 -7.139 0.235 -99.200 -91.000 TRP 11 1.040 65.218 -10.053 -5.153 -99.200 -91.000 TRP6 11 1.020 67.073 -8.999 -4.070 -99.200 -91.000 TRP 25 1.040 70.347 -5.047 -2.249 -99.200 -91.000 TRP6 25 1.020 69.930 -6.312 -0.279 -99.200 -91.000 PHE 28 1.000 75.056 -1.395 2.018 -99.200 -91.000 TYR 29 0.840 68.703 -1.653 4.437 -99.200 -91.000 TYR 40 0.840 53.893 2.965 5.491 -99.200 -91.000 HIS 43 0.900 49.781 10.334 -3.559 -99.200 -91.000 HIS 47 0.900 54.752 3.404 -4.042 -99.200 -91.000 TRP 48 1.040 55.421 -2.542 1.141 -99.200 -91.000 TRP6 48 1.020 56.763 -3.095 3.049 -99.200 -91.000 HIS 50 0.900 64.417 -1.722 -3.581 -99.200 -91.000 HIS 63 0.900 62.462 8.637 13.392 -99.200 -91.000 TYR 71 0.840 60.399 8.368 3.465 -99.200 -91.000 TYR 72 0.840 53.304 11.188 2.627 -99.200 -91.000 HIS 76 0.900 53.223 8.280 -5.502 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jwoA15 GLY 406 HA2 -0.01 -0.06 0.16 -0.51 4.01 3.58 2jwoA15 GLY 406 HA3 -0.02 -0.02 0.14 -0.51 4.01 3.60 2jwoA15 PRO 407 HA -0.01 0.10 0.46 -0.51 4.44 4.49 2jwoA15 PRO 407 HB2 -0.00 0.00 0.01 -0.04 2.28 2.24 2jwoA15 PRO 407 HB3 -0.00 0.02 0.10 -0.04 2.02 2.09 2jwoA15 PRO 407 HG2 -0.01 -0.06 0.15 -0.04 2.03 2.07 2jwoA15 PRO 407 HG3 -0.00 0.04 0.09 -0.04 2.03 2.12 2jwoA15 PRO 407 HD2 -0.01 0.12 0.19 -0.04 3.68 3.95 2jwoA15 PRO 407 HD3 -0.01 0.12 0.15 -0.04 3.65 3.87 2jwoA15 LEU 408 H -0.01 0.10 0.03 -0.55 8.37 7.95 2jwoA15 LEU 408 HA -0.01 0.13 0.75 -0.75 4.35 4.47 2jwoA15 LEU 408 HB2 -0.01 0.01 0.12 -0.04 1.64 1.72 2jwoA15 LEU 408 HB3 -0.01 -0.06 -0.02 -0.04 1.64 1.52 2jwoA15 LEU 408 HG 0.00 0.01 0.01 -0.04 1.64 1.63 2jwoA15 LEU 408 HD13 0.01 -0.03 0.08 -0.04 0.93 0.94 2jwoA15 LEU 408 HD23 0.00 0.02 -0.17 -0.04 0.89 0.70 2jwoA15 GLY 409 H -0.01 0.08 0.12 -0.55 8.43 8.07 2jwoA15 GLY 409 HA2 -0.06 0.25 0.77 -0.51 4.01 4.47 2jwoA15 GLY 409 HA3 -0.05 0.05 0.21 -0.51 4.01 3.72 2jwoA15 SER 410 H -0.01 -0.04 -0.02 -0.55 8.46 7.85 2jwoA15 SER 410 HA 0.03 -0.02 0.31 -0.75 4.49 4.06 2jwoA15 SER 410 HB2 0.02 0.00 -0.01 -0.04 3.95 3.92 2jwoA15 SER 410 HB3 -0.03 -0.02 -0.17 -0.04 3.93 3.66 2jwoA15 PRO 411 HA 0.16 0.17 0.40 -0.51 4.44 4.66 2jwoA15 PRO 411 HB2 0.01 0.04 -0.03 -0.04 2.28 2.26 2jwoA15 PRO 411 HB3 0.02 0.06 0.04 -0.04 2.02 2.10 2jwoA15 PRO 411 HG2 0.03 0.03 0.05 -0.04 2.03 2.09 2jwoA15 PRO 411 HG3 0.01 0.07 0.04 -0.04 2.03 2.11 2jwoA15 PRO 411 HD2 0.04 0.08 0.17 -0.04 3.68 3.93 2jwoA15 PRO 411 HD3 0.02 0.01 0.03 -0.04 3.65 3.67 2jwoA15 GLU 412 H 0.11 0.09 -0.21 -0.55 8.60 8.04 2jwoA15 GLU 412 HA -0.08 0.15 0.68 -0.75 4.29 4.29 2jwoA15 GLU 412 HB2 0.06 -0.04 0.12 -0.04 2.09 2.19 2jwoA15 GLU 412 HB3 0.07 0.01 0.10 -0.04 1.99 2.13 2jwoA15 GLU 412 HG2 -0.04 0.07 -0.03 -0.04 2.34 2.29 2jwoA15 GLU 412 HG3 -0.00 -0.01 -0.07 -0.04 2.34 2.22 2jwoA15 PHE 413 H -0.36 0.18 -0.01 -0.55 8.34 7.60 2jwoA15 PHE 413 HA 0.06 0.16 0.76 -0.75 4.62 4.85 2jwoA15 PHE 413 HB2 0.04 -0.04 -0.01 -0.04 3.15 3.09 2jwoA15 PHE 413 HB3 0.01 0.08 -0.28 -0.04 3.06 2.83 2jwoA15 PHE 413 HD2 -0.03 -0.06 -0.32 -0.04 7.28 6.83 2jwoA15 PHE 413 HE2 -0.07 -0.00 0.05 -0.04 7.38 7.32 2jwoA15 PHE 413 HZ -0.08 -0.01 0.04 -0.04 7.32 7.23 2jwoA15 GLY 414 H -1.93 0.10 0.13 -0.55 8.43 6.18 2jwoA15 GLY 414 HA2 -0.35 0.02 0.45 -0.51 4.01 3.62 2jwoA15 GLY 414 HA3 -0.82 0.06 0.36 -0.51 4.01 3.10 2jwoA15 TYR 415 H -0.16 0.10 0.21 -0.55 8.29 7.89 2jwoA15 TYR 415 HA -0.33 0.06 0.48 -0.75 4.56 4.01 2jwoA15 TYR 415 HB2 -0.65 0.08 -0.52 -0.04 3.06 1.93 2jwoA15 TYR 415 HB3 -1.29 -0.04 -0.09 -0.04 2.98 1.52 2jwoA15 TYR 415 HD2 -0.33 -0.09 -0.10 -0.04 7.15 6.59 2jwoA15 TYR 415 HE2 -0.14 -0.19 -0.03 -0.04 6.85 6.44 2jwoA15 TRP 416 H -0.18 0.21 0.17 -0.55 7.97 7.62 2jwoA15 TRP 416 HA -0.01 0.19 0.57 -0.75 4.62 4.62 2jwoA15 TRP 416 HB2 0.03 0.01 0.27 -0.04 3.23 3.51 2jwoA15 TRP 416 HB3 0.01 0.04 0.31 -0.04 3.23 3.55 2jwoA15 TRP 416 HD1 0.04 0.09 0.12 -0.04 7.22 7.44 2jwoA15 TRP 416 HE1 0.01 0.08 0.03 -0.04 10.20 10.28 2jwoA15 TRP 416 HE3 -0.18 0.36 -0.45 -0.04 7.59 7.27 2jwoA15 TRP 416 HZ2 -0.06 0.18 0.06 -0.04 7.44 7.58 2jwoA15 TRP 416 HZ3 -0.60 -0.03 -0.35 -0.04 7.13 6.11 2jwoA15 TRP 416 HH2 -0.06 0.12 -0.12 -0.04 7.19 7.08 2jwoA15 ILE 417 H 0.19 0.50 -0.26 -0.55 8.25 8.12 2jwoA15 ILE 417 HA 0.14 0.25 0.79 -0.75 4.18 4.60 2jwoA15 ILE 417 HB 0.05 -0.05 0.08 -0.04 1.89 1.92 2jwoA15 ILE 417 HG12 -0.02 0.05 -0.16 -0.04 1.49 1.32 2jwoA15 ILE 417 HG13 0.00 -0.13 -0.30 -0.04 1.21 0.75 2jwoA15 ILE 417 HG23 0.02 -0.03 -0.30 -0.04 0.93 0.58 2jwoA15 ILE 417 HD13 -0.06 0.04 -0.08 -0.04 0.88 0.75 2jwoA15 THR 418 H 0.08 0.20 0.03 -0.55 8.28 8.05 2jwoA15 THR 418 HA 0.15 0.04 0.80 -0.75 4.39 4.62 2jwoA15 THR 418 HB 0.07 0.26 0.20 -0.04 4.32 4.80 2jwoA15 THR 418 HG23 0.08 0.05 -0.13 -0.04 1.22 1.18 2jwoA15 CYS 419 H 0.14 0.17 -0.01 -0.55 8.50 8.25 2jwoA15 CYS 419 HA -0.02 0.13 0.40 -0.75 4.58 4.34 2jwoA15 CYS 419 HB2 -0.17 -0.09 0.25 -0.04 2.97 2.92 2jwoA15 CYS 419 HB3 -0.30 -0.02 0.23 -0.04 2.97 2.83 2jwoA15 CYS 420 H 0.09 -0.10 -0.52 -0.55 8.50 7.42 2jwoA15 CYS 420 HA 0.04 0.20 0.82 -0.75 4.58 4.88 2jwoA15 CYS 420 HB2 0.08 -0.10 -0.10 -0.04 2.97 2.81 2jwoA15 CYS 420 HB3 0.05 -0.13 -0.03 -0.04 2.97 2.82 2jwoA15 PRO 421 HA 0.02 0.18 0.54 -0.51 4.44 4.67 2jwoA15 PRO 421 HB2 0.01 0.07 0.01 -0.04 2.28 2.33 2jwoA15 PRO 421 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 2jwoA15 PRO 421 HG2 0.01 0.06 0.06 -0.04 2.03 2.13 2jwoA15 PRO 421 HG3 -0.00 0.06 0.07 -0.04 2.03 2.12 2jwoA15 PRO 421 HD2 0.03 0.08 0.18 -0.04 3.68 3.92 2jwoA15 PRO 421 HD3 0.01 0.13 0.19 -0.04 3.65 3.95 2jwoA15 THR 422 H 0.04 0.08 -0.13 -0.55 8.28 7.72 2jwoA15 THR 422 HA 0.04 0.27 0.81 -0.75 4.39 4.75 2jwoA15 THR 422 HB 0.03 0.02 0.17 -0.04 4.32 4.50 2jwoA15 THR 422 HG23 0.02 0.03 -0.10 -0.04 1.22 1.14 2jwoA15 CYS 423 H 0.06 0.20 -0.48 -0.55 8.50 7.73 2jwoA15 CYS 423 HA 0.09 0.14 0.58 -0.75 4.58 4.63 2jwoA15 CYS 423 HB2 0.11 -0.05 -0.00 -0.04 2.97 2.99 2jwoA15 CYS 423 HB3 0.11 0.10 0.04 -0.04 2.97 3.18 2jwoA15 ASP 424 H 0.10 0.06 0.09 -0.55 8.40 8.10 2jwoA15 ASP 424 HA 0.10 0.20 0.51 -0.75 4.63 4.69 2jwoA15 ASP 424 HB2 0.07 -0.02 -0.12 -0.04 2.71 2.61 2jwoA15 ASP 424 HB3 0.08 -0.02 0.12 -0.04 2.70 2.84 2jwoA15 VAL 425 H 0.13 0.06 0.08 -0.55 8.24 7.97 2jwoA15 VAL 425 HA 0.17 0.02 0.41 -0.75 4.13 3.97 2jwoA15 VAL 425 HB 0.01 0.15 0.28 -0.04 2.12 2.52 2jwoA15 VAL 425 HG13 -0.62 -0.01 -0.04 -0.04 0.97 0.25 2jwoA15 VAL 425 HG23 -0.51 -0.04 0.08 -0.04 0.95 0.45 2jwoA15 ASP 426 H 0.28 0.24 0.21 -0.55 8.40 8.58 2jwoA15 ASP 426 HA 0.07 0.12 0.78 -0.75 4.63 4.85 2jwoA15 ASP 426 HB2 0.07 0.16 -0.35 -0.04 2.71 2.55 2jwoA15 ASP 426 HB3 -0.00 -0.03 0.06 -0.04 2.70 2.69 2jwoA15 ILE 427 H -2.30 0.23 0.15 -0.55 8.25 5.77 2jwoA15 ILE 427 HA -0.09 0.10 0.36 -0.75 4.18 3.80 2jwoA15 ILE 427 HB -1.64 0.02 0.16 -0.04 1.89 0.38 2jwoA15 ILE 427 HG12 -0.11 0.00 -0.03 -0.04 1.49 1.31 2jwoA15 ILE 427 HG13 0.01 0.09 0.11 -0.04 1.21 1.37 2jwoA15 ILE 427 HG23 -0.60 -0.00 0.00 -0.04 0.93 0.29 2jwoA15 ILE 427 HD13 0.32 0.01 0.05 -0.04 0.88 1.21 2jwoA15 ASN 428 H -0.34 0.01 -0.39 -0.55 8.53 7.26 2jwoA15 ASN 428 HA -0.09 0.06 0.36 -0.75 4.76 4.33 2jwoA15 ASN 428 HB2 -0.14 -0.08 0.08 -0.04 2.88 2.69 2jwoA15 ASN 428 HB3 -0.05 0.06 -0.07 -0.04 2.79 2.69 2jwoA15 ASN 428 HD21 -0.04 0.06 0.17 -0.04 7.03 7.19 2jwoA15 ASN 428 HD22 -0.04 -0.01 0.05 -0.04 7.74 7.70 2jwoA15 THR 429 H 0.00 0.41 -0.42 -0.55 8.28 7.73 2jwoA15 THR 429 HA 0.03 0.17 0.76 -0.75 4.39 4.59 2jwoA15 THR 429 HB 0.02 0.00 -0.16 -0.04 4.32 4.15 2jwoA15 THR 429 HG23 0.09 0.01 -0.03 -0.04 1.22 1.25 2jwoA15 TRP 430 H 0.19 0.16 0.07 -0.55 7.97 7.84 2jwoA15 TRP 430 HA 0.08 0.12 0.83 -0.75 4.62 4.90 2jwoA15 TRP 430 HB2 0.21 -0.11 -0.20 -0.04 3.23 3.09 2jwoA15 TRP 430 HB3 0.25 -0.05 -0.30 -0.04 3.23 3.09 2jwoA15 TRP 430 HD1 0.05 0.00 0.00 -0.04 7.22 7.23 2jwoA15 TRP 430 HE1 -0.04 -0.11 0.00 -0.04 10.20 10.01 2jwoA15 TRP 430 HE3 0.44 0.06 -0.50 -0.04 7.59 7.55 2jwoA15 TRP 430 HZ2 0.12 -0.22 -0.06 -0.04 7.44 7.24 2jwoA15 TRP 430 HZ3 0.17 0.01 -0.97 -0.04 7.13 6.30 2jwoA15 TRP 430 HH2 0.09 0.10 -0.57 -0.04 7.19 6.76 2jwoA15 VAL 431 H -1.88 0.13 0.12 -0.55 8.24 6.06 2jwoA15 VAL 431 HA -0.14 0.20 0.60 -0.75 4.13 4.03 2jwoA15 VAL 431 HB -0.28 0.08 -0.03 -0.04 2.12 1.84 2jwoA15 VAL 431 HG13 -0.11 0.03 -0.35 -0.04 0.97 0.51 2jwoA15 VAL 431 HG23 -0.32 -0.03 -0.22 -0.04 0.95 0.34 2jwoA15 PRO 432 HA 0.01 -0.07 0.25 -0.51 4.44 4.13 2jwoA15 PRO 432 HB2 0.00 0.15 -0.03 -0.04 2.28 2.36 2jwoA15 PRO 432 HB3 0.16 0.02 -0.29 -0.04 2.02 1.87 2jwoA15 PRO 432 HG2 -0.11 0.01 0.13 -0.04 2.03 2.01 2jwoA15 PRO 432 HG3 0.02 0.16 0.14 -0.04 2.03 2.31 2jwoA15 PRO 432 HD2 -0.17 0.11 0.15 -0.04 3.68 3.73 2jwoA15 PRO 432 HD3 0.04 0.14 0.14 -0.04 3.65 3.94 2jwoA15 PHE 433 H -0.28 0.09 0.21 -0.55 8.34 7.81 2jwoA15 PHE 433 HA -0.35 0.19 0.59 -0.75 4.62 4.29 2jwoA15 PHE 433 HB2 -0.68 0.02 0.13 -0.04 3.15 2.58 2jwoA15 PHE 433 HB3 -0.91 -0.10 -0.04 -0.04 3.06 1.97 2jwoA15 PHE 433 HD2 -0.43 -0.01 -0.06 -0.04 7.28 6.73 2jwoA15 PHE 433 HE2 -0.19 0.01 -0.03 -0.04 7.38 7.14 2jwoA15 PHE 433 HZ -0.13 0.02 -0.02 -0.04 7.32 7.15 2jwoA15 TYR 434 H -0.10 -0.01 0.01 -0.55 8.29 7.63 2jwoA15 TYR 434 HA 0.09 0.09 0.71 -0.75 4.56 4.70 2jwoA15 TYR 434 HB2 0.13 0.03 0.01 -0.04 3.06 3.19 2jwoA15 TYR 434 HB3 0.09 -0.04 0.12 -0.04 2.98 3.12 2jwoA15 TYR 434 HD2 0.20 0.08 0.01 -0.04 7.15 7.40 2jwoA15 TYR 434 HE2 0.23 -0.03 -0.04 -0.04 6.85 6.97 2jwoA15 SER 435 H 0.17 0.02 0.17 -0.55 8.46 8.28 2jwoA15 SER 435 HA 0.06 0.26 0.56 -0.75 4.49 4.60 2jwoA15 SER 435 HB2 0.04 0.08 0.04 -0.04 3.95 4.07 2jwoA15 SER 435 HB3 0.05 0.00 0.10 -0.04 3.93 4.04 2jwoA15 THR 436 H 0.11 -0.05 0.06 -0.55 8.28 7.85 2jwoA15 THR 436 HA 0.06 0.10 0.35 -0.75 4.39 4.14 2jwoA15 THR 436 HB 0.06 -0.01 0.10 -0.04 4.32 4.43 2jwoA15 THR 436 HG23 0.08 -0.06 -0.05 -0.04 1.22 1.15 2jwoA15 GLU 437 H 0.17 -0.14 -0.66 -0.55 8.60 7.43 2jwoA15 GLU 437 HA 0.09 0.08 0.53 -0.75 4.29 4.23 2jwoA15 GLU 437 HB2 0.33 -0.07 -0.07 -0.04 2.09 2.25 2jwoA15 GLU 437 HB3 0.22 0.07 0.02 -0.04 1.99 2.26 2jwoA15 GLU 437 HG2 0.11 -0.10 -0.20 -0.04 2.34 2.10 2jwoA15 GLU 437 HG3 0.22 -0.15 -0.12 -0.04 2.34 2.24 2jwoA15 LEU 438 H 0.09 0.00 0.15 -0.55 8.37 8.06 2jwoA15 LEU 438 HA 0.08 0.28 0.78 -0.75 4.35 4.73 2jwoA15 LEU 438 HB2 0.06 -0.00 0.10 -0.04 1.64 1.76 2jwoA15 LEU 438 HB3 0.08 -0.02 0.02 -0.04 1.64 1.69 2jwoA15 LEU 438 HG 0.06 0.02 0.05 -0.04 1.64 1.72 2jwoA15 LEU 438 HD13 0.05 0.03 -0.09 -0.04 0.93 0.88 2jwoA15 LEU 438 HD23 0.05 -0.01 -0.01 -0.04 0.89 0.88 2jwoA15 ASN 439 H 0.13 -0.05 0.13 -0.55 8.53 8.19 2jwoA15 ASN 439 HA 0.34 0.19 0.57 -0.75 4.76 5.11 2jwoA15 ASN 439 HB2 0.15 -0.06 -0.13 -0.04 2.88 2.79 2jwoA15 ASN 439 HB3 0.26 -0.01 0.11 -0.04 2.79 3.12 2jwoA15 ASN 439 HD21 0.10 -0.06 -0.08 -0.04 7.03 6.95 2jwoA15 ASN 439 HD22 0.08 0.01 -0.01 -0.04 7.74 7.78 2jwoA15 LYS 440 H 0.17 0.02 0.07 -0.55 8.42 8.13 2jwoA15 LYS 440 HA -0.76 0.21 0.74 -0.75 4.32 3.76 2jwoA15 LYS 440 HB2 -0.46 -0.04 -0.04 -0.04 1.87 1.29 2jwoA15 LYS 440 HB3 -1.15 0.07 0.03 -0.04 1.79 0.70 2jwoA15 LYS 440 HG2 -0.18 0.07 -0.15 -0.04 1.46 1.17 2jwoA15 LYS 440 HG3 0.00 0.29 -0.66 -0.04 1.46 1.05 2jwoA15 LYS 440 HD2 0.07 0.09 -0.17 -0.04 1.69 1.64 2jwoA15 LYS 440 HD3 -0.01 -0.33 -0.02 -0.04 1.68 1.29 2jwoA15 LYS 440 HE2 -0.05 0.08 -0.08 -0.04 2.99 2.90 2jwoA15 LYS 440 HE3 0.04 0.06 -0.05 -0.04 2.99 3.00 2jwoA15 PRO 441 HA 0.45 0.03 0.46 -0.51 4.44 4.87 2jwoA15 PRO 441 HB2 0.05 -0.08 -0.04 -0.04 2.28 2.16 2jwoA15 PRO 441 HB3 -0.45 0.04 0.06 -0.04 2.02 1.63 2jwoA15 PRO 441 HG2 -0.50 0.05 0.04 -0.04 2.03 1.58 2jwoA15 PRO 441 HG3 -1.17 0.09 0.00 -0.04 2.03 0.90 2jwoA15 PRO 441 HD2 -1.67 0.14 0.14 -0.04 3.68 2.25 2jwoA15 PRO 441 HD3 -2.23 0.18 0.08 -0.04 3.65 1.64 2jwoA15 ALA 442 H 0.01 0.04 0.08 -0.55 8.40 7.98 2jwoA15 ALA 442 HA 0.02 0.26 0.66 -0.75 4.34 4.53 2jwoA15 ALA 442 HB3 -0.44 -0.00 0.11 -0.04 1.41 1.03 2jwoA15 MET 443 H 0.38 0.31 -0.27 -0.55 8.47 8.34 2jwoA15 MET 443 HA 0.04 -0.05 0.08 -0.75 4.52 3.84 2jwoA15 MET 443 HB2 0.60 0.08 -0.05 -0.04 2.15 2.74 2jwoA15 MET 443 HB3 0.24 -0.01 -0.31 -0.04 2.03 1.91 2jwoA15 MET 443 HG2 -0.02 -0.18 -0.38 -0.04 2.63 2.00 2jwoA15 MET 443 HG3 0.41 0.08 -0.12 -0.04 2.56 2.89 2jwoA15 MET 443 HE3 -0.19 0.03 -0.13 -0.04 2.10 1.77 2jwoA15 ILE 444 H -0.22 0.64 0.29 -0.55 8.25 8.40 2jwoA15 ILE 444 HA -0.56 0.19 0.73 -0.75 4.18 3.78 2jwoA15 ILE 444 HB -0.58 0.07 0.03 -0.04 1.89 1.37 2jwoA15 ILE 444 HG12 -0.32 0.04 -0.04 -0.04 1.49 1.12 2jwoA15 ILE 444 HG13 -0.42 -0.07 -0.16 -0.04 1.21 0.52 2jwoA15 ILE 444 HG23 -0.34 -0.00 -0.06 -0.04 0.93 0.49 2jwoA15 ILE 444 HD13 -0.74 -0.01 -0.18 -0.04 0.88 -0.10 2jwoA15 TYR 445 H -0.67 0.16 0.14 -0.55 8.29 7.37 2jwoA15 TYR 445 HA -0.93 0.35 0.91 -0.75 4.56 4.14 2jwoA15 TYR 445 HB2 -0.56 0.06 0.00 -0.04 3.06 2.52 2jwoA15 TYR 445 HB3 -1.20 -0.05 0.01 -0.04 2.98 1.69 2jwoA15 TYR 445 HD2 -0.35 0.11 -0.08 -0.04 7.15 6.79 2jwoA15 TYR 445 HE2 -0.17 0.01 -0.02 -0.04 6.85 6.64 2jwoA15 CYS 446 H -0.35 0.42 0.33 -0.55 8.50 8.35 2jwoA15 CYS 446 HA -0.31 0.09 0.52 -0.75 4.58 4.13 2jwoA15 CYS 446 HB2 -0.34 0.02 0.13 -0.04 2.97 2.74 2jwoA15 CYS 446 HB3 0.07 -0.20 0.24 -0.04 2.97 3.04 2jwoA15 SER 447 H -0.42 0.07 0.22 -0.55 8.46 7.78 2jwoA15 SER 447 HA -0.04 0.26 0.79 -0.75 4.49 4.74 2jwoA15 SER 447 HB2 -1.30 0.15 0.18 -0.04 3.95 2.94 2jwoA15 SER 447 HB3 -0.53 -0.05 0.24 -0.04 3.93 3.55 2jwoA15 HIS 448 H 0.09 0.07 -0.35 -0.55 8.41 7.67 2jwoA15 HIS 448 HA 0.08 0.22 0.89 -0.75 4.63 5.07 2jwoA15 HIS 448 HB2 0.25 0.07 -0.11 -0.04 3.26 3.43 2jwoA15 HIS 448 HB3 -0.14 -0.13 0.06 -0.04 3.20 2.95 2jwoA15 HIS 448 HD2 0.10 0.11 0.03 -0.04 6.97 7.17 2jwoA15 HIS 448 HE1 -0.03 -0.01 -0.03 -0.04 7.75 7.64 2jwoA15 GLY 449 H -0.34 0.17 0.06 -0.55 8.43 7.78 2jwoA15 GLY 449 HA2 -0.14 0.05 0.30 -0.51 4.01 3.71 2jwoA15 GLY 449 HA3 -0.10 -0.03 0.44 -0.51 4.01 3.80 2jwoA15 ASP 450 H -0.01 0.05 0.18 -0.55 8.40 8.07 2jwoA15 ASP 450 HA 0.01 0.07 0.43 -0.75 4.63 4.39 2jwoA15 ASP 450 HB2 0.01 -0.09 0.19 -0.04 2.71 2.78 2jwoA15 ASP 450 HB3 0.05 0.12 0.01 -0.04 2.70 2.84 2jwoA15 GLY 451 H 0.08 -0.03 -0.07 -0.55 8.43 7.86 2jwoA15 GLY 451 HA2 0.18 -0.15 0.28 -0.51 4.01 3.81 2jwoA15 GLY 451 HA3 0.11 0.33 0.77 -0.51 4.01 4.71 2jwoA15 HIS 452 H 0.25 0.02 0.23 -0.55 8.41 8.36 2jwoA15 HIS 452 HA 0.18 0.27 0.88 -0.75 4.63 5.20 2jwoA15 HIS 452 HB2 0.08 0.02 0.11 -0.04 3.26 3.44 2jwoA15 HIS 452 HB3 0.08 0.04 -0.07 -0.04 3.20 3.21 2jwoA15 HIS 452 HD2 0.04 0.11 -0.10 -0.04 6.97 6.98 2jwoA15 HIS 452 HE1 0.39 -0.09 -0.00 -0.04 7.75 8.00 2jwoA15 TRP 453 H 0.31 0.15 0.15 -0.55 7.97 8.03 2jwoA15 TRP 453 HA -0.17 0.46 0.88 -0.75 4.62 5.04 2jwoA15 TRP 453 HB2 -0.18 -0.04 0.10 -0.04 3.23 3.06 2jwoA15 TRP 453 HB3 -0.24 -0.03 -0.12 -0.04 3.23 2.80 2jwoA15 TRP 453 HD1 -0.06 -0.07 -0.26 -0.04 7.22 6.79 2jwoA15 TRP 453 HE1 -0.07 0.04 -0.12 -0.04 10.20 10.01 2jwoA15 TRP 453 HE3 -0.13 -0.17 -0.22 -0.04 7.59 7.03 2jwoA15 TRP 453 HZ2 -0.08 0.01 -0.06 -0.04 7.44 7.27 2jwoA15 TRP 453 HZ3 -0.01 -0.01 -0.03 -0.04 7.13 7.04 2jwoA15 TRP 453 HH2 -0.03 -0.02 -0.04 -0.04 7.19 7.05 2jwoA15 VAL 454 H -0.22 0.66 0.25 -0.55 8.24 8.38 2jwoA15 VAL 454 HA -0.27 0.08 0.79 -0.75 4.13 3.98 2jwoA15 VAL 454 HB -0.10 0.01 0.04 -0.04 2.12 2.02 2jwoA15 VAL 454 HG13 -0.05 0.08 -0.08 -0.04 0.97 0.88 2jwoA15 VAL 454 HG23 -0.28 -0.02 -0.06 -0.04 0.95 0.56 2jwoA15 HIS 455 H -0.71 0.09 0.14 -0.55 8.41 7.39 2jwoA15 HIS 455 HA 0.02 0.03 0.24 -0.75 4.63 4.18 2jwoA15 HIS 455 HB2 0.06 -0.01 0.03 -0.04 3.26 3.29 2jwoA15 HIS 455 HB3 0.10 -0.06 0.06 -0.04 3.20 3.25 2jwoA15 HIS 455 HD2 -0.08 -0.04 -0.04 -0.04 6.97 6.77 2jwoA15 HIS 455 HE1 0.03 0.25 0.11 -0.04 7.75 8.10 2jwoA15 ALA 456 H 0.10 0.09 0.08 -0.55 8.40 8.12 2jwoA15 ALA 456 HA -0.08 0.23 0.64 -0.75 4.34 4.37 2jwoA15 ALA 456 HB3 -0.11 0.04 0.03 -0.04 1.41 1.32 2jwoA15 GLN 457 H 0.24 0.05 0.05 -0.55 8.47 8.26 2jwoA15 GLN 457 HA 0.08 0.25 0.39 -0.75 4.36 4.32 2jwoA15 GLN 457 HB2 -0.06 0.12 0.02 -0.04 2.15 2.19 2jwoA15 GLN 457 HB3 0.20 -0.02 0.09 -0.04 2.02 2.26 2jwoA15 GLN 457 HG2 0.30 -0.23 0.06 -0.04 2.40 2.49 2jwoA15 GLN 457 HG3 0.11 0.11 -0.18 -0.04 2.39 2.40 2jwoA15 GLN 457 HE21 -0.27 0.08 0.02 -0.04 6.97 6.76 2jwoA15 GLN 457 HE22 0.02 -0.06 0.02 -0.04 7.69 7.63 2jwoA15 CYS 458 H 0.15 -0.09 -0.58 -0.55 8.50 7.43 2jwoA15 CYS 458 HA 0.07 0.09 0.26 -0.75 4.58 4.25 2jwoA15 CYS 458 HB2 0.17 0.01 -0.17 -0.04 2.97 2.94 2jwoA15 CYS 458 HB3 0.13 0.03 -0.09 -0.04 2.97 2.99 2jwoA15 MET 459 H 0.07 0.24 -0.70 -0.55 8.47 7.53 2jwoA15 MET 459 HA 0.05 0.11 0.67 -0.75 4.52 4.59 2jwoA15 MET 459 HB2 0.07 -0.03 0.19 -0.04 2.15 2.35 2jwoA15 MET 459 HB3 0.11 0.02 -0.01 -0.04 2.03 2.11 2jwoA15 MET 459 HG2 0.05 -0.06 -0.18 -0.04 2.63 2.40 2jwoA15 MET 459 HG3 0.06 0.01 -0.04 -0.04 2.56 2.55 2jwoA15 MET 459 HE3 0.04 -0.03 -0.11 -0.04 2.10 1.95 2jwoA15 ASP 460 H 0.06 0.12 0.13 -0.55 8.40 8.16 2jwoA15 ASP 460 HA 0.03 0.11 0.32 -0.75 4.63 4.34 2jwoA15 ASP 460 HB2 0.05 -0.04 -0.64 -0.04 2.71 2.04 2jwoA15 ASP 460 HB3 0.04 -0.07 0.13 -0.04 2.70 2.77 2jwoA15 LEU 461 H 0.05 0.22 0.09 -0.55 8.37 8.18 2jwoA15 LEU 461 HA 0.03 0.22 0.87 -0.75 4.35 4.72 2jwoA15 LEU 461 HB2 -0.02 -0.07 -0.08 -0.04 1.64 1.43 2jwoA15 LEU 461 HB3 -0.04 -0.05 0.03 -0.04 1.64 1.55 2jwoA15 LEU 461 HG 0.08 0.17 -0.22 -0.04 1.64 1.63 2jwoA15 LEU 461 HD13 0.05 0.01 -0.09 -0.04 0.93 0.86 2jwoA15 LEU 461 HD23 -0.17 0.00 -0.09 -0.04 0.89 0.59 2jwoA15 GLU 462 H 0.04 0.06 0.12 -0.55 8.60 8.27 2jwoA15 GLU 462 HA 0.16 0.29 0.82 -0.75 4.29 4.81 2jwoA15 GLU 462 HB2 0.06 -0.08 0.08 -0.04 2.09 2.10 2jwoA15 GLU 462 HB3 0.10 -0.11 0.20 -0.04 1.99 2.14 2jwoA15 GLU 462 HG2 0.07 0.19 -0.17 -0.04 2.34 2.39 2jwoA15 GLU 462 HG3 0.05 0.04 -0.28 -0.04 2.34 2.11 2jwoA15 GLU 463 H 0.19 0.25 0.17 -0.55 8.60 8.67 2jwoA15 GLU 463 HA 0.21 0.10 0.48 -0.75 4.29 4.33 2jwoA15 GLU 463 HB2 0.29 0.12 0.19 -0.04 2.09 2.65 2jwoA15 GLU 463 HB3 0.14 0.03 0.18 -0.04 1.99 2.29 2jwoA15 GLU 463 HG2 0.19 0.00 0.17 -0.04 2.34 2.66 2jwoA15 GLU 463 HG3 0.22 -0.16 0.20 -0.04 2.34 2.56 2jwoA15 ARG 464 H 0.08 0.10 -0.02 -0.55 8.46 8.08 2jwoA15 ARG 464 HA 0.06 0.14 0.45 -0.75 4.34 4.23 2jwoA15 ARG 464 HB2 0.05 -0.03 0.17 -0.04 1.90 2.06 2jwoA15 ARG 464 HB3 0.05 0.07 0.02 -0.04 1.80 1.89 2jwoA15 ARG 464 HG2 0.06 0.03 0.05 -0.04 1.67 1.77 2jwoA15 ARG 464 HG3 0.05 0.01 0.05 -0.04 1.67 1.74 2jwoA15 ARG 464 HD2 0.04 0.06 0.02 -0.04 3.22 3.29 2jwoA15 ARG 464 HD3 0.04 -0.01 0.03 -0.04 3.22 3.25 2jwoA15 THR 465 H 0.03 0.05 -0.13 -0.55 8.28 7.69 2jwoA15 THR 465 HA -0.02 0.08 0.33 -0.75 4.39 4.02 2jwoA15 THR 465 HB -0.02 0.01 0.06 -0.04 4.32 4.34 2jwoA15 THR 465 HG23 -0.05 0.05 0.01 -0.04 1.22 1.19 2jwoA15 LEU 466 H -0.00 0.20 -0.66 -0.55 8.37 7.36 2jwoA15 LEU 466 HA -0.10 0.05 0.38 -0.75 4.35 3.93 2jwoA15 LEU 466 HB2 -0.07 0.08 0.20 -0.04 1.64 1.80 2jwoA15 LEU 466 HB3 -0.07 0.03 0.02 -0.04 1.64 1.57 2jwoA15 LEU 466 HG -0.19 -0.05 0.02 -0.04 1.64 1.38 2jwoA15 LEU 466 HD13 -0.41 0.02 0.04 -0.04 0.93 0.53 2jwoA15 LEU 466 HD23 -0.13 0.05 -0.03 -0.04 0.89 0.73 2jwoA15 ILE 467 H 0.03 0.37 -0.04 -0.55 8.25 8.06 2jwoA15 ILE 467 HA 0.02 0.07 0.45 -0.75 4.18 3.97 2jwoA15 ILE 467 HB 0.04 0.04 0.28 -0.04 1.89 2.21 2jwoA15 ILE 467 HG12 0.03 0.02 0.01 -0.04 1.49 1.51 2jwoA15 ILE 467 HG13 0.03 0.02 0.07 -0.04 1.21 1.29 2jwoA15 ILE 467 HG23 0.06 -0.01 -0.07 -0.04 0.93 0.87 2jwoA15 ILE 467 HD13 0.04 -0.01 0.03 -0.04 0.88 0.89 2jwoA15 HIS 468 H 0.14 0.60 -0.02 -0.55 8.41 8.58 2jwoA15 HIS 468 HA 0.01 0.04 0.39 -0.75 4.63 4.32 2jwoA15 HIS 468 HB2 0.01 -0.02 0.04 -0.04 3.26 3.26 2jwoA15 HIS 468 HB3 0.01 0.04 0.14 -0.04 3.20 3.34 2jwoA15 HIS 468 HD2 0.02 0.00 -0.01 -0.04 6.97 6.94 2jwoA15 HIS 468 HE1 0.03 -0.02 -0.02 -0.04 7.75 7.69 2jwoA15 LEU 469 H 0.14 0.67 -0.22 -0.55 8.37 8.41 2jwoA15 LEU 469 HA 0.16 -0.11 0.35 -0.75 4.35 4.01 2jwoA15 LEU 469 HB2 -0.03 0.17 0.23 -0.04 1.64 1.97 2jwoA15 LEU 469 HB3 -0.08 0.00 0.01 -0.04 1.64 1.52 2jwoA15 LEU 469 HG 0.05 -0.06 0.01 -0.04 1.64 1.61 2jwoA15 LEU 469 HD13 -0.30 -0.03 -0.12 -0.04 0.93 0.44 2jwoA15 LEU 469 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 2jwoA15 SER 470 H 0.03 0.32 -0.73 -0.55 8.46 7.53 2jwoA15 SER 470 HA 0.02 0.10 0.66 -0.75 4.49 4.51 2jwoA15 SER 470 HB2 0.01 0.07 0.13 -0.04 3.95 4.11 2jwoA15 SER 470 HB3 0.01 0.05 0.10 -0.04 3.93 4.05 2jwoA15 GLU 471 H -0.03 0.25 -0.10 -0.55 8.60 8.18 2jwoA15 GLU 471 HA -0.03 0.17 0.92 -0.75 4.29 4.59 2jwoA15 GLU 471 HB2 -0.04 0.03 0.03 -0.04 2.09 2.07 2jwoA15 GLU 471 HB3 -0.12 -0.06 0.05 -0.04 1.99 1.81 2jwoA15 GLU 471 HG2 -0.04 0.03 0.13 -0.04 2.34 2.43 2jwoA15 GLU 471 HG3 -0.02 -0.01 0.02 -0.04 2.34 2.29 2jwoA15 GLY 472 H -0.13 0.68 0.22 -0.55 8.43 8.65 2jwoA15 GLY 472 HA2 -0.13 0.09 0.48 -0.51 4.01 3.94 2jwoA15 GLY 472 HA3 -0.16 -0.10 0.41 -0.51 4.01 3.65 2jwoA15 SER 473 H 0.04 0.08 0.11 -0.55 8.46 8.14 2jwoA15 SER 473 HA 0.02 0.25 0.60 -0.75 4.49 4.61 2jwoA15 SER 473 HB2 0.06 -0.07 0.11 -0.04 3.95 4.01 2jwoA15 SER 473 HB3 0.04 0.05 0.17 -0.04 3.93 4.15 2jwoA15 ASN 474 H 0.05 0.07 -0.58 -0.55 8.53 7.53 2jwoA15 ASN 474 HA 0.05 0.03 0.31 -0.75 4.76 4.40 2jwoA15 ASN 474 HB2 0.19 -0.05 0.18 -0.04 2.88 3.17 2jwoA15 ASN 474 HB3 0.09 0.14 -0.05 -0.04 2.79 2.93 2jwoA15 ASN 474 HD21 0.05 0.05 -0.38 -0.04 7.03 6.70 2jwoA15 ASN 474 HD22 0.05 -0.04 -0.18 -0.04 7.74 7.52 2jwoA15 LYS 475 H 0.08 -0.11 -0.71 -0.55 8.42 7.12 2jwoA15 LYS 475 HA 0.08 0.17 0.54 -0.75 4.32 4.36 2jwoA15 LYS 475 HB2 0.08 -0.05 0.04 -0.04 1.87 1.90 2jwoA15 LYS 475 HB3 0.10 -0.06 0.20 -0.04 1.79 1.99 2jwoA15 LYS 475 HG2 0.23 0.04 0.04 -0.04 1.46 1.73 2jwoA15 LYS 475 HG3 0.10 0.05 0.04 -0.04 1.46 1.61 2jwoA15 LYS 475 HD2 0.07 -0.03 0.05 -0.04 1.69 1.74 2jwoA15 LYS 475 HD3 0.07 0.01 0.02 -0.04 1.68 1.74 2jwoA15 LYS 475 HE2 0.04 0.01 0.03 -0.04 2.99 3.03 2jwoA15 LYS 475 HE3 0.06 -0.02 0.04 -0.04 2.99 3.03 2jwoA15 TYR 476 H -0.09 0.65 -0.07 -0.55 8.29 8.23 2jwoA15 TYR 476 HA 0.05 0.14 0.87 -0.75 4.56 4.87 2jwoA15 TYR 476 HB2 -0.12 -0.07 -0.23 -0.04 3.06 2.60 2jwoA15 TYR 476 HB3 -0.33 0.08 -0.04 -0.04 2.98 2.66 2jwoA15 TYR 476 HD2 -0.15 -0.04 -0.39 -0.04 7.15 6.53 2jwoA15 TYR 476 HE2 -0.08 -0.06 -0.19 -0.04 6.85 6.48 2jwoA15 TYR 477 H -0.46 0.22 0.15 -0.55 8.29 7.65 2jwoA15 TYR 477 HA 0.00 -0.04 0.91 -0.75 4.56 4.68 2jwoA15 TYR 477 HB2 -0.15 0.03 0.03 -0.04 3.06 2.93 2jwoA15 TYR 477 HB3 -0.01 -0.00 -0.18 -0.04 2.98 2.75 2jwoA15 TYR 477 HD2 -0.00 -0.07 -0.31 -0.04 7.15 6.73 2jwoA15 TYR 477 HE2 0.03 0.09 -0.12 -0.04 6.85 6.81 2jwoA15 CYS 478 H 0.14 0.01 0.06 -0.55 8.50 8.16 2jwoA15 CYS 478 HA 0.14 0.14 0.28 -0.75 4.58 4.38 2jwoA15 CYS 478 HB2 0.07 0.06 0.14 -0.04 2.97 3.20 2jwoA15 CYS 478 HB3 0.08 0.03 0.11 -0.04 2.97 3.15 2jwoA15 ASN 479 H 0.03 0.14 0.15 -0.55 8.53 8.30 2jwoA15 ASN 479 HA -0.02 0.24 0.67 -0.75 4.76 4.89 2jwoA15 ASN 479 HB2 0.02 0.04 0.08 -0.04 2.88 2.97 2jwoA15 ASN 479 HB3 -0.01 -0.02 0.11 -0.04 2.79 2.83 2jwoA15 ASN 479 HD21 -0.03 -0.03 -0.15 -0.04 7.03 6.78 2jwoA15 ASN 479 HD22 -0.02 0.03 -0.04 -0.04 7.74 7.67 2jwoA15 GLU 480 H -0.12 0.08 0.05 -0.55 8.60 8.06 2jwoA15 GLU 480 HA -0.17 0.17 0.47 -0.75 4.29 4.01 2jwoA15 GLU 480 HB2 -0.21 -0.01 0.12 -0.04 2.09 1.95 2jwoA15 GLU 480 HB3 -0.76 0.02 -0.01 -0.04 1.99 1.20 2jwoA15 GLU 480 HG2 -0.22 0.01 0.14 -0.04 2.34 2.23 2jwoA15 GLU 480 HG3 -0.13 0.02 0.05 -0.04 2.34 2.24 2jwoA15 HIS 481 H -0.09 0.07 -0.88 -0.55 8.41 6.97 2jwoA15 HIS 481 HA -0.29 0.20 0.72 -0.75 4.63 4.50 2jwoA15 HIS 481 HB2 0.05 -0.11 -0.12 -0.04 3.26 3.04 2jwoA15 HIS 481 HB3 -0.31 0.05 0.07 -0.04 3.20 2.97 2jwoA15 HIS 481 HD2 -0.35 0.08 0.02 -0.04 6.97 6.67 2jwoA15 HIS 481 HE1 -0.28 0.02 -0.06 -0.04 7.75 7.38 2jwoA15 VAL 482 H -0.04 0.21 -0.26 -0.55 8.24 7.60 2jwoA15 VAL 482 HA -0.08 0.13 0.55 -0.75 4.13 3.98 2jwoA15 VAL 482 HB -0.04 0.26 0.11 -0.04 2.12 2.40 2jwoA15 VAL 482 HG13 -0.06 -0.05 -0.01 -0.04 0.97 0.81 2jwoA15 VAL 482 HG23 -0.11 -0.00 0.03 -0.04 0.95 0.83 2jwoA15 GLN 483 H -0.06 0.01 -0.24 -0.55 8.47 7.64 2jwoA15 GLN 483 HA -0.05 0.22 0.55 -0.75 4.36 4.32 2jwoA15 GLN 483 HB2 -0.04 0.01 0.09 -0.04 2.15 2.17 2jwoA15 GLN 483 HB3 -0.05 0.08 -0.24 -0.04 2.02 1.76 2jwoA15 GLN 483 HG2 -0.05 -0.07 -0.10 -0.04 2.40 2.14 2jwoA15 GLN 483 HG3 -0.04 -0.01 -0.03 -0.04 2.39 2.28 2jwoA15 GLN 483 HE21 -0.04 0.02 -0.04 -0.04 6.97 6.88 2jwoA15 GLN 483 HE22 -0.04 -0.00 -0.04 -0.04 7.69 7.58 2jwoA15 ILE 484 H -0.04 0.12 -0.26 -0.55 8.25 7.52 2jwoA15 ILE 484 HA -0.02 0.01 0.34 -0.75 4.18 3.75 2jwoA15 ILE 484 HB -0.06 0.04 0.10 -0.04 1.89 1.93 2jwoA15 ILE 484 HG12 0.06 -0.06 -0.12 -0.04 1.49 1.32 2jwoA15 ILE 484 HG13 0.02 -0.02 -0.01 -0.04 1.21 1.16 2jwoA15 ILE 484 HG23 0.06 0.00 0.02 -0.04 0.93 0.97 2jwoA15 ILE 484 HD13 0.06 0.01 0.02 -0.04 0.88 0.93 2jwoA15 ALA 485 H -0.01 0.11 0.10 -0.55 8.40 8.06 2jwoA15 ALA 485 HA 0.00 0.23 0.75 -0.75 4.34 4.57 2jwoA15 ALA 485 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 2jwoA15 ARG 486 H 0.02 0.18 -0.32 -0.55 8.46 7.78 2jwoA15 ARG 486 HA 0.02 -0.05 0.40 -0.75 4.34 3.95 2jwoA15 ARG 486 HB2 0.04 -0.06 0.06 -0.04 1.90 1.90 2jwoA15 ARG 486 HB3 0.03 0.06 0.11 -0.04 1.80 1.95 2jwoA15 ARG 486 HG2 0.02 0.11 -0.07 -0.04 1.67 1.69 2jwoA15 ARG 486 HG3 0.03 -0.06 0.01 -0.04 1.67 1.61 2jwoA15 ARG 486 HD2 0.05 -0.03 -0.01 -0.04 3.22 3.19 2jwoA15 ARG 486 HD3 0.03 0.04 -0.03 -0.04 3.22 3.21 2jwoA15 ALA 487 H 0.01 0.05 0.17 -0.55 8.40 8.09 2jwoA15 ALA 487 HA 0.01 0.13 0.25 -0.75 4.34 3.98 2jwoA15 ALA 487 HB3 0.00 0.01 0.10 -0.04 1.41 1.48