============================================================================= 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 57.323 -15.573 -0.956 -99.200 -91.000 TYR 10 0.840 61.800 -7.525 0.033 -99.200 -91.000 TRP 11 1.040 65.268 -10.210 -5.386 -99.200 -91.000 TRP6 11 1.020 67.133 -9.073 -4.412 -99.200 -91.000 TRP 25 1.040 70.274 -5.226 -1.853 -99.200 -91.000 TRP6 25 1.020 70.024 -6.883 -0.166 -99.200 -91.000 PHE 28 1.000 74.874 -1.417 4.422 -99.200 -91.000 TYR 29 0.840 68.432 -2.456 4.396 -99.200 -91.000 TYR 40 0.840 53.358 2.136 5.404 -99.200 -91.000 HIS 43 0.900 50.551 9.803 -4.087 -99.200 -91.000 HIS 47 0.900 54.739 3.205 -4.157 -99.200 -91.000 TRP 48 1.040 54.835 -3.600 0.268 -99.200 -91.000 TRP6 48 1.020 55.773 -3.148 2.427 -99.200 -91.000 HIS 50 0.900 63.981 -2.024 -3.771 -99.200 -91.000 HIS 63 0.900 63.178 9.727 13.351 -99.200 -91.000 TYR 71 0.840 59.559 5.751 4.911 -99.200 -91.000 TYR 72 0.840 53.331 10.897 1.843 -99.200 -91.000 HIS 76 0.900 53.745 8.290 -5.335 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jwoA17 GLY 406 HA2 -0.01 -0.02 0.20 -0.51 4.01 3.67 2jwoA17 GLY 406 HA3 -0.01 -0.07 0.17 -0.51 4.01 3.59 2jwoA17 PRO 407 HA -0.02 0.05 0.46 -0.51 4.44 4.42 2jwoA17 PRO 407 HB2 -0.02 0.13 -0.00 -0.04 2.28 2.36 2jwoA17 PRO 407 HB3 -0.01 0.01 0.09 -0.04 2.02 2.07 2jwoA17 PRO 407 HG2 -0.01 -0.02 0.13 -0.04 2.03 2.09 2jwoA17 PRO 407 HG3 -0.01 0.01 0.09 -0.04 2.03 2.08 2jwoA17 PRO 407 HD2 -0.01 0.04 0.19 -0.04 3.68 3.86 2jwoA17 PRO 407 HD3 -0.01 0.17 0.15 -0.04 3.65 3.92 2jwoA17 LEU 408 H -0.03 0.14 0.09 -0.55 8.37 8.02 2jwoA17 LEU 408 HA -0.02 0.13 0.67 -0.75 4.35 4.38 2jwoA17 LEU 408 HB2 -0.03 0.06 0.10 -0.04 1.64 1.73 2jwoA17 LEU 408 HB3 -0.04 -0.03 0.23 -0.04 1.64 1.75 2jwoA17 LEU 408 HG -0.02 -0.01 -0.02 -0.04 1.64 1.55 2jwoA17 LEU 408 HD13 -0.02 0.01 -0.02 -0.04 0.93 0.86 2jwoA17 LEU 408 HD23 -0.03 -0.01 0.02 -0.04 0.89 0.83 2jwoA17 GLY 409 H -0.02 0.32 -0.10 -0.55 8.43 8.08 2jwoA17 GLY 409 HA2 -0.02 0.02 0.28 -0.51 4.01 3.77 2jwoA17 GLY 409 HA3 -0.01 0.04 0.55 -0.51 4.01 4.08 2jwoA17 SER 410 H 0.02 0.10 0.03 -0.55 8.46 8.06 2jwoA17 SER 410 HA 0.00 0.22 0.80 -0.75 4.49 4.76 2jwoA17 SER 410 HB2 0.01 -0.01 -0.11 -0.04 3.95 3.80 2jwoA17 SER 410 HB3 0.07 -0.03 0.13 -0.04 3.93 4.06 2jwoA17 PRO 411 HA -0.20 -0.01 0.43 -0.51 4.44 4.14 2jwoA17 PRO 411 HB2 -0.21 0.06 -0.07 -0.04 2.28 2.01 2jwoA17 PRO 411 HB3 -0.17 0.02 0.05 -0.04 2.02 1.89 2jwoA17 PRO 411 HG2 -0.09 0.02 0.01 -0.04 2.03 1.93 2jwoA17 PRO 411 HG3 -0.09 0.05 -0.01 -0.04 2.03 1.95 2jwoA17 PRO 411 HD2 -0.04 0.17 -0.25 -0.04 3.68 3.52 2jwoA17 PRO 411 HD3 -0.04 0.27 -0.59 -0.04 3.65 3.25 2jwoA17 GLU 412 H -0.36 0.05 0.06 -0.55 8.60 7.81 2jwoA17 GLU 412 HA -0.05 0.24 0.78 -0.75 4.29 4.51 2jwoA17 GLU 412 HB2 -0.28 -0.00 0.20 -0.04 2.09 1.96 2jwoA17 GLU 412 HB3 -0.06 -0.12 0.19 -0.04 1.99 1.96 2jwoA17 GLU 412 HG2 0.00 0.09 -0.13 -0.04 2.34 2.27 2jwoA17 GLU 412 HG3 -0.00 0.14 -0.10 -0.04 2.34 2.34 2jwoA17 PHE 413 H -0.14 0.01 0.16 -0.55 8.34 7.82 2jwoA17 PHE 413 HA -0.13 0.10 0.42 -0.75 4.62 4.25 2jwoA17 PHE 413 HB2 -0.07 0.02 -0.63 -0.04 3.15 2.43 2jwoA17 PHE 413 HB3 -0.05 -0.06 -0.10 -0.04 3.06 2.81 2jwoA17 PHE 413 HD2 -0.02 -0.02 0.02 -0.04 7.28 7.22 2jwoA17 PHE 413 HE2 0.00 -0.02 0.00 -0.04 7.38 7.33 2jwoA17 PHE 413 HZ 0.00 -0.01 -0.00 -0.04 7.32 7.27 2jwoA17 GLY 414 H 0.00 -0.01 0.16 -0.55 8.43 8.04 2jwoA17 GLY 414 HA2 0.06 0.05 0.37 -0.51 4.01 3.97 2jwoA17 GLY 414 HA3 -0.03 0.03 0.31 -0.51 4.01 3.81 2jwoA17 TYR 415 H 0.02 0.01 0.11 -0.55 8.29 7.88 2jwoA17 TYR 415 HA -0.28 0.08 0.47 -0.75 4.56 4.08 2jwoA17 TYR 415 HB2 -0.42 0.14 -0.39 -0.04 3.06 2.35 2jwoA17 TYR 415 HB3 -1.18 -0.04 -0.03 -0.04 2.98 1.69 2jwoA17 TYR 415 HD2 -0.33 -0.04 0.01 -0.04 7.15 6.75 2jwoA17 TYR 415 HE2 -0.28 -0.14 -0.05 -0.04 6.85 6.33 2jwoA17 TRP 416 H -0.04 0.11 0.14 -0.55 7.97 7.63 2jwoA17 TRP 416 HA 0.02 0.09 0.50 -0.75 4.62 4.48 2jwoA17 TRP 416 HB2 0.03 0.01 0.24 -0.04 3.23 3.47 2jwoA17 TRP 416 HB3 0.01 0.05 0.24 -0.04 3.23 3.49 2jwoA17 TRP 416 HD1 0.03 0.04 0.08 -0.04 7.22 7.32 2jwoA17 TRP 416 HE1 -0.03 0.09 0.03 -0.04 10.20 10.26 2jwoA17 TRP 416 HE3 -0.15 0.14 -0.15 -0.04 7.59 7.39 2jwoA17 TRP 416 HZ2 -0.16 0.24 0.09 -0.04 7.44 7.57 2jwoA17 TRP 416 HZ3 -0.42 -0.07 -0.20 -0.04 7.13 6.40 2jwoA17 TRP 416 HH2 -0.32 0.10 -0.11 -0.04 7.19 6.81 2jwoA17 ILE 417 H 0.23 0.50 -0.32 -0.55 8.25 8.11 2jwoA17 ILE 417 HA 0.16 0.24 0.81 -0.75 4.18 4.64 2jwoA17 ILE 417 HB 0.09 -0.03 0.10 -0.04 1.89 2.01 2jwoA17 ILE 417 HG12 -0.01 -0.01 -0.17 -0.04 1.49 1.26 2jwoA17 ILE 417 HG13 0.07 -0.03 -0.22 -0.04 1.21 0.99 2jwoA17 ILE 417 HG23 0.08 0.01 -0.30 -0.04 0.93 0.68 2jwoA17 ILE 417 HD13 0.02 -0.02 -0.21 -0.04 0.88 0.63 2jwoA17 THR 418 H 0.10 0.19 0.08 -0.55 8.28 8.11 2jwoA17 THR 418 HA 0.17 0.10 0.92 -0.75 4.39 4.83 2jwoA17 THR 418 HB 0.08 0.01 0.20 -0.04 4.32 4.56 2jwoA17 THR 418 HG23 0.08 -0.04 0.02 -0.04 1.22 1.24 2jwoA17 CYS 419 H 0.19 0.15 0.15 -0.55 8.50 8.45 2jwoA17 CYS 419 HA 0.02 0.20 0.53 -0.75 4.58 4.57 2jwoA17 CYS 419 HB2 -0.11 -0.08 0.28 -0.04 2.97 3.02 2jwoA17 CYS 419 HB3 -0.19 -0.03 0.22 -0.04 2.97 2.93 2jwoA17 CYS 420 H 0.10 0.08 -0.21 -0.55 8.50 7.92 2jwoA17 CYS 420 HA 0.04 0.18 0.52 -0.75 4.58 4.57 2jwoA17 CYS 420 HB2 0.03 0.05 0.05 -0.04 2.97 3.07 2jwoA17 CYS 420 HB3 0.06 0.09 -0.27 -0.04 2.97 2.80 2jwoA17 PRO 421 HA 0.03 0.12 0.43 -0.51 4.44 4.51 2jwoA17 PRO 421 HB2 0.01 0.07 0.05 -0.04 2.28 2.37 2jwoA17 PRO 421 HB3 0.00 0.04 0.12 -0.04 2.02 2.14 2jwoA17 PRO 421 HG2 0.00 0.07 0.02 -0.04 2.03 2.08 2jwoA17 PRO 421 HG3 -0.02 0.07 0.07 -0.04 2.03 2.11 2jwoA17 PRO 421 HD2 0.00 0.08 0.19 -0.04 3.68 3.91 2jwoA17 PRO 421 HD3 -0.02 0.15 0.17 -0.04 3.65 3.92 2jwoA17 THR 422 H 0.04 -0.00 -0.54 -0.55 8.28 7.23 2jwoA17 THR 422 HA 0.04 0.26 0.82 -0.75 4.39 4.75 2jwoA17 THR 422 HB 0.03 0.04 0.16 -0.04 4.32 4.51 2jwoA17 THR 422 HG23 0.02 0.03 -0.11 -0.04 1.22 1.11 2jwoA17 CYS 423 H 0.07 0.28 -0.29 -0.55 8.50 8.02 2jwoA17 CYS 423 HA 0.11 0.09 0.56 -0.75 4.58 4.59 2jwoA17 CYS 423 HB2 0.13 -0.17 0.16 -0.04 2.97 3.05 2jwoA17 CYS 423 HB3 0.12 0.15 0.13 -0.04 2.97 3.33 2jwoA17 ASP 424 H 0.11 0.01 0.14 -0.55 8.40 8.11 2jwoA17 ASP 424 HA 0.09 0.19 0.55 -0.75 4.63 4.71 2jwoA17 ASP 424 HB2 0.08 -0.01 -0.12 -0.04 2.71 2.62 2jwoA17 ASP 424 HB3 0.08 -0.02 0.13 -0.04 2.70 2.86 2jwoA17 VAL 425 H 0.10 0.04 0.12 -0.55 8.24 7.95 2jwoA17 VAL 425 HA 0.16 0.06 0.57 -0.75 4.13 4.17 2jwoA17 VAL 425 HB -0.10 0.13 0.24 -0.04 2.12 2.36 2jwoA17 VAL 425 HG13 -0.50 -0.01 -0.06 -0.04 0.97 0.36 2jwoA17 VAL 425 HG23 -0.49 -0.02 0.06 -0.04 0.95 0.45 2jwoA17 ASP 426 H 0.36 0.18 0.13 -0.55 8.40 8.52 2jwoA17 ASP 426 HA 0.11 0.08 0.56 -0.75 4.63 4.63 2jwoA17 ASP 426 HB2 0.10 0.12 -0.64 -0.04 2.71 2.24 2jwoA17 ASP 426 HB3 0.03 -0.11 0.04 -0.04 2.70 2.62 2jwoA17 ILE 427 H -1.61 0.21 0.14 -0.55 8.25 6.44 2jwoA17 ILE 427 HA 0.08 0.09 0.31 -0.75 4.18 3.90 2jwoA17 ILE 427 HB -2.06 -0.01 0.15 -0.04 1.89 -0.07 2jwoA17 ILE 427 HG12 -0.17 0.00 0.00 -0.04 1.49 1.28 2jwoA17 ILE 427 HG13 -0.10 0.07 -0.10 -0.04 1.21 1.03 2jwoA17 ILE 427 HG23 -0.68 -0.02 0.00 -0.04 0.93 0.19 2jwoA17 ILE 427 HD13 0.37 0.04 0.00 -0.04 0.88 1.25 2jwoA17 ASN 428 H -0.23 -0.05 -0.53 -0.55 8.53 7.17 2jwoA17 ASN 428 HA -0.07 0.06 0.35 -0.75 4.76 4.34 2jwoA17 ASN 428 HB2 -0.10 -0.09 0.06 -0.04 2.88 2.71 2jwoA17 ASN 428 HB3 -0.03 0.04 -0.05 -0.04 2.79 2.72 2jwoA17 ASN 428 HD21 -0.09 -0.05 0.02 -0.04 7.03 6.87 2jwoA17 ASN 428 HD22 -0.05 0.01 0.02 -0.04 7.74 7.68 2jwoA17 THR 429 H 0.06 0.33 -0.18 -0.55 8.28 7.93 2jwoA17 THR 429 HA 0.03 0.19 0.88 -0.75 4.39 4.73 2jwoA17 THR 429 HB 0.04 -0.03 -0.10 -0.04 4.32 4.18 2jwoA17 THR 429 HG23 0.11 -0.03 0.00 -0.04 1.22 1.27 2jwoA17 TRP 430 H 0.28 0.60 0.22 -0.55 7.97 8.52 2jwoA17 TRP 430 HA 0.09 0.02 0.42 -0.75 4.62 4.39 2jwoA17 TRP 430 HB2 0.24 -0.27 -0.07 -0.04 3.23 3.09 2jwoA17 TRP 430 HB3 0.30 -0.02 -0.26 -0.04 3.23 3.20 2jwoA17 TRP 430 HD1 0.07 0.00 0.02 -0.04 7.22 7.27 2jwoA17 TRP 430 HE1 0.10 -0.12 0.01 -0.04 10.20 10.15 2jwoA17 TRP 430 HE3 0.37 0.06 -0.51 -0.04 7.59 7.47 2jwoA17 TRP 430 HZ2 0.26 -0.17 -0.19 -0.04 7.44 7.30 2jwoA17 TRP 430 HZ3 0.16 0.02 -0.71 -0.04 7.13 6.57 2jwoA17 TRP 430 HH2 0.09 -0.05 -0.37 -0.04 7.19 6.81 2jwoA17 VAL 431 H -1.92 0.09 0.13 -0.55 8.24 6.00 2jwoA17 VAL 431 HA -0.19 0.20 0.57 -0.75 4.13 3.95 2jwoA17 VAL 431 HB -0.28 0.07 -0.01 -0.04 2.12 1.85 2jwoA17 VAL 431 HG13 -0.11 0.07 -0.30 -0.04 0.97 0.58 2jwoA17 VAL 431 HG23 -0.41 -0.03 -0.15 -0.04 0.95 0.31 2jwoA17 PRO 432 HA -0.05 -0.10 0.30 -0.51 4.44 4.09 2jwoA17 PRO 432 HB2 -0.01 0.09 -0.01 -0.04 2.28 2.31 2jwoA17 PRO 432 HB3 0.14 0.18 -0.04 -0.04 2.02 2.27 2jwoA17 PRO 432 HG2 -0.11 0.02 0.15 -0.04 2.03 2.05 2jwoA17 PRO 432 HG3 0.01 0.10 0.14 -0.04 2.03 2.24 2jwoA17 PRO 432 HD2 -0.18 0.12 0.17 -0.04 3.68 3.75 2jwoA17 PRO 432 HD3 0.01 0.14 0.16 -0.04 3.65 3.92 2jwoA17 PHE 433 H -0.20 0.01 0.21 -0.55 8.34 7.80 2jwoA17 PHE 433 HA -0.29 0.24 0.79 -0.75 4.62 4.61 2jwoA17 PHE 433 HB2 -0.62 0.09 -0.03 -0.04 3.15 2.54 2jwoA17 PHE 433 HB3 -0.95 -0.12 0.03 -0.04 3.06 1.99 2jwoA17 PHE 433 HD2 -0.31 -0.01 -0.10 -0.04 7.28 6.82 2jwoA17 PHE 433 HE2 -0.12 -0.02 0.00 -0.04 7.38 7.21 2jwoA17 PHE 433 HZ -0.09 0.00 0.01 -0.04 7.32 7.20 2jwoA17 TYR 434 H -0.06 -0.07 0.11 -0.55 8.29 7.72 2jwoA17 TYR 434 HA 0.18 0.07 0.55 -0.75 4.56 4.60 2jwoA17 TYR 434 HB2 0.16 0.02 0.02 -0.04 3.06 3.22 2jwoA17 TYR 434 HB3 0.12 -0.02 0.10 -0.04 2.98 3.15 2jwoA17 TYR 434 HD2 0.25 0.11 0.06 -0.04 7.15 7.53 2jwoA17 TYR 434 HE2 0.28 -0.00 0.04 -0.04 6.85 7.13 2jwoA17 SER 435 H 0.20 0.04 0.18 -0.55 8.46 8.34 2jwoA17 SER 435 HA 0.07 0.25 0.59 -0.75 4.49 4.65 2jwoA17 SER 435 HB2 0.09 -0.09 0.14 -0.04 3.95 4.05 2jwoA17 SER 435 HB3 0.05 0.07 0.04 -0.04 3.93 4.05 2jwoA17 THR 436 H 0.13 -0.06 0.07 -0.55 8.28 7.87 2jwoA17 THR 436 HA 0.05 0.10 0.37 -0.75 4.39 4.16 2jwoA17 THR 436 HB 0.06 -0.01 0.11 -0.04 4.32 4.45 2jwoA17 THR 436 HG23 0.08 -0.07 -0.04 -0.04 1.22 1.15 2jwoA17 GLU 437 H 0.16 -0.14 -0.65 -0.55 8.60 7.43 2jwoA17 GLU 437 HA 0.05 0.17 0.62 -0.75 4.29 4.38 2jwoA17 GLU 437 HB2 0.23 -0.13 -0.06 -0.04 2.09 2.08 2jwoA17 GLU 437 HB3 0.19 -0.12 0.02 -0.04 1.99 2.04 2jwoA17 GLU 437 HG2 -0.06 0.15 -0.18 -0.04 2.34 2.20 2jwoA17 GLU 437 HG3 -0.03 -0.02 0.00 -0.04 2.34 2.26 2jwoA17 LEU 438 H 0.09 -0.10 0.14 -0.55 8.37 7.96 2jwoA17 LEU 438 HA 0.09 0.31 0.87 -0.75 4.35 4.86 2jwoA17 LEU 438 HB2 0.05 -0.04 -0.03 -0.04 1.64 1.59 2jwoA17 LEU 438 HB3 0.08 0.00 -0.05 -0.04 1.64 1.63 2jwoA17 LEU 438 HG 0.04 -0.02 -0.03 -0.04 1.64 1.59 2jwoA17 LEU 438 HD13 0.05 -0.01 0.06 -0.04 0.93 1.00 2jwoA17 LEU 438 HD23 0.04 0.04 -0.12 -0.04 0.89 0.81 2jwoA17 ASN 439 H 0.13 -0.06 0.14 -0.55 8.53 8.19 2jwoA17 ASN 439 HA 0.43 0.16 0.52 -0.75 4.76 5.11 2jwoA17 ASN 439 HB2 0.15 -0.01 -0.37 -0.04 2.88 2.61 2jwoA17 ASN 439 HB3 0.21 -0.02 0.09 -0.04 2.79 3.04 2jwoA17 ASN 439 HD21 0.37 -0.07 0.10 -0.04 7.03 7.39 2jwoA17 ASN 439 HD22 0.23 0.05 0.04 -0.04 7.74 8.02 2jwoA17 LYS 440 H 0.23 0.10 0.09 -0.55 8.42 8.28 2jwoA17 LYS 440 HA -1.10 0.17 0.71 -0.75 4.32 3.34 2jwoA17 LYS 440 HB2 -1.41 0.08 0.05 -0.04 1.87 0.55 2jwoA17 LYS 440 HB3 -0.40 0.07 -0.19 -0.04 1.79 1.23 2jwoA17 LYS 440 HG2 -0.20 -0.13 0.08 -0.04 1.46 1.16 2jwoA17 LYS 440 HG3 -0.46 0.14 -0.07 -0.04 1.46 1.02 2jwoA17 LYS 440 HD2 -0.05 -0.03 -0.15 -0.04 1.69 1.41 2jwoA17 LYS 440 HD3 -0.03 -0.19 0.07 -0.04 1.68 1.50 2jwoA17 LYS 440 HE2 -0.05 0.06 -0.03 -0.04 2.99 2.93 2jwoA17 LYS 440 HE3 -0.08 0.07 -0.05 -0.04 2.99 2.89 2jwoA17 PRO 441 HA 0.41 0.03 0.42 -0.51 4.44 4.80 2jwoA17 PRO 441 HB2 -0.02 -0.04 -0.07 -0.04 2.28 2.10 2jwoA17 PRO 441 HB3 -0.58 0.02 0.08 -0.04 2.02 1.50 2jwoA17 PRO 441 HG2 -0.67 0.06 0.02 -0.04 2.03 1.40 2jwoA17 PRO 441 HG3 -1.10 0.06 0.00 -0.04 2.03 0.95 2jwoA17 PRO 441 HD2 -1.96 0.14 0.17 -0.04 3.68 1.99 2jwoA17 PRO 441 HD3 -2.49 0.14 0.08 -0.04 3.65 1.34 2jwoA17 ALA 442 H -0.23 0.03 0.14 -0.55 8.40 7.78 2jwoA17 ALA 442 HA -0.14 0.22 0.65 -0.75 4.34 4.32 2jwoA17 ALA 442 HB3 -0.74 -0.01 0.14 -0.04 1.41 0.76 2jwoA17 MET 443 H 0.24 0.30 0.01 -0.55 8.47 8.46 2jwoA17 MET 443 HA 0.09 0.05 0.16 -0.75 4.52 4.06 2jwoA17 MET 443 HB2 -0.19 0.05 0.02 -0.04 2.15 1.99 2jwoA17 MET 443 HB3 0.16 0.03 -0.19 -0.04 2.03 1.99 2jwoA17 MET 443 HG2 -0.18 -0.14 -0.52 -0.04 2.63 1.74 2jwoA17 MET 443 HG3 0.24 -0.07 -0.23 -0.04 2.56 2.46 2jwoA17 MET 443 HE3 -0.23 -0.00 -0.22 -0.04 2.10 1.61 2jwoA17 ILE 444 H 0.08 0.61 0.32 -0.55 8.25 8.72 2jwoA17 ILE 444 HA 0.20 0.19 0.84 -0.75 4.18 4.65 2jwoA17 ILE 444 HB -0.80 0.05 -0.00 -0.04 1.89 1.10 2jwoA17 ILE 444 HG12 -0.15 -0.01 -0.13 -0.04 1.49 1.16 2jwoA17 ILE 444 HG13 -0.18 -0.02 0.16 -0.04 1.21 1.13 2jwoA17 ILE 444 HG23 -0.16 0.04 -0.26 -0.04 0.93 0.51 2jwoA17 ILE 444 HD13 -0.57 -0.02 -0.34 -0.04 0.88 -0.09 2jwoA17 TYR 445 H -0.55 0.17 0.12 -0.55 8.29 7.48 2jwoA17 TYR 445 HA -1.09 0.36 0.84 -0.75 4.56 3.92 2jwoA17 TYR 445 HB2 -0.92 0.09 -0.02 -0.04 3.06 2.17 2jwoA17 TYR 445 HB3 -1.56 -0.06 0.01 -0.04 2.98 1.33 2jwoA17 TYR 445 HD2 -0.35 0.10 -0.12 -0.04 7.15 6.73 2jwoA17 TYR 445 HE2 -0.17 0.01 -0.04 -0.04 6.85 6.61 2jwoA17 CYS 446 H -0.45 0.40 0.33 -0.55 8.50 8.22 2jwoA17 CYS 446 HA -0.30 0.14 0.49 -0.75 4.58 4.15 2jwoA17 CYS 446 HB2 -0.34 0.04 0.13 -0.04 2.97 2.77 2jwoA17 CYS 446 HB3 0.04 -0.24 0.24 -0.04 2.97 2.97 2jwoA17 SER 447 H -0.35 0.21 0.21 -0.55 8.46 7.98 2jwoA17 SER 447 HA -0.07 0.23 0.68 -0.75 4.49 4.58 2jwoA17 SER 447 HB2 -0.93 0.24 0.10 -0.04 3.95 3.32 2jwoA17 SER 447 HB3 -0.44 -0.05 0.19 -0.04 3.93 3.59 2jwoA17 HIS 448 H 0.12 0.02 -0.50 -0.55 8.41 7.51 2jwoA17 HIS 448 HA 0.13 0.21 0.82 -0.75 4.63 5.03 2jwoA17 HIS 448 HB2 0.20 0.02 -0.01 -0.04 3.26 3.44 2jwoA17 HIS 448 HB3 -0.23 -0.10 0.13 -0.04 3.20 2.96 2jwoA17 HIS 448 HD2 -0.42 -0.11 -0.14 -0.04 6.97 6.26 2jwoA17 HIS 448 HE1 -0.02 0.02 -0.06 -0.04 7.75 7.65 2jwoA17 GLY 449 H -0.15 0.24 0.00 -0.55 8.43 7.97 2jwoA17 GLY 449 HA2 -0.11 0.04 0.29 -0.51 4.01 3.72 2jwoA17 GLY 449 HA3 -0.09 0.01 0.50 -0.51 4.01 3.92 2jwoA17 ASP 450 H -0.02 0.10 0.18 -0.55 8.40 8.11 2jwoA17 ASP 450 HA -0.03 0.06 0.40 -0.75 4.63 4.31 2jwoA17 ASP 450 HB2 -0.01 0.06 0.07 -0.04 2.71 2.79 2jwoA17 ASP 450 HB3 -0.01 -0.05 0.12 -0.04 2.70 2.72 2jwoA17 GLY 451 H 0.04 0.10 -0.36 -0.55 8.43 7.66 2jwoA17 GLY 451 HA2 0.11 -0.21 0.22 -0.51 4.01 3.62 2jwoA17 GLY 451 HA3 -0.02 0.31 0.46 -0.51 4.01 4.25 2jwoA17 HIS 452 H 0.10 -0.01 0.22 -0.55 8.41 8.18 2jwoA17 HIS 452 HA -0.12 0.27 0.86 -0.75 4.63 4.88 2jwoA17 HIS 452 HB2 0.02 0.01 0.10 -0.04 3.26 3.34 2jwoA17 HIS 452 HB3 0.01 0.06 -0.10 -0.04 3.20 3.13 2jwoA17 HIS 452 HD2 0.02 0.10 -0.09 -0.04 6.97 6.96 2jwoA17 HIS 452 HE1 0.37 -0.08 0.00 -0.04 7.75 8.00 2jwoA17 TRP 453 H 0.18 0.14 0.14 -0.55 7.97 7.88 2jwoA17 TRP 453 HA -0.19 0.43 0.81 -0.75 4.62 4.91 2jwoA17 TRP 453 HB2 -0.13 -0.05 0.14 -0.04 3.23 3.15 2jwoA17 TRP 453 HB3 -0.24 -0.03 -0.08 -0.04 3.23 2.84 2jwoA17 TRP 453 HD1 -0.08 -0.02 -0.04 -0.04 7.22 7.04 2jwoA17 TRP 453 HE1 -0.09 0.11 -0.06 -0.04 10.20 10.12 2jwoA17 TRP 453 HE3 -0.18 -0.08 -0.53 -0.04 7.59 6.76 2jwoA17 TRP 453 HZ2 -0.10 0.04 -0.09 -0.04 7.44 7.24 2jwoA17 TRP 453 HZ3 -0.10 0.24 -0.22 -0.04 7.13 7.02 2jwoA17 TRP 453 HH2 -0.04 0.02 -0.07 -0.04 7.19 7.06 2jwoA17 VAL 454 H -0.04 0.63 0.35 -0.55 8.24 8.63 2jwoA17 VAL 454 HA -0.23 0.08 0.86 -0.75 4.13 4.09 2jwoA17 VAL 454 HB -0.06 0.00 0.08 -0.04 2.12 2.10 2jwoA17 VAL 454 HG13 -0.09 0.05 -0.19 -0.04 0.97 0.71 2jwoA17 VAL 454 HG23 -0.24 0.02 -0.00 -0.04 0.95 0.69 2jwoA17 HIS 455 H -0.59 0.05 0.13 -0.55 8.41 7.46 2jwoA17 HIS 455 HA 0.05 0.09 0.17 -0.75 4.63 4.18 2jwoA17 HIS 455 HB2 0.09 -0.02 0.01 -0.04 3.26 3.30 2jwoA17 HIS 455 HB3 0.11 -0.08 0.05 -0.04 3.20 3.24 2jwoA17 HIS 455 HD2 -0.07 -0.01 -0.10 -0.04 6.97 6.75 2jwoA17 HIS 455 HE1 0.06 0.30 0.07 -0.04 7.75 8.13 2jwoA17 ALA 456 H 0.15 0.09 0.15 -0.55 8.40 8.24 2jwoA17 ALA 456 HA 0.13 0.21 0.68 -0.75 4.34 4.62 2jwoA17 ALA 456 HB3 0.06 0.05 0.07 -0.04 1.41 1.54 2jwoA17 GLN 457 H 0.27 0.03 0.09 -0.55 8.47 8.31 2jwoA17 GLN 457 HA 0.10 0.30 0.28 -0.75 4.36 4.28 2jwoA17 GLN 457 HB2 0.22 -0.04 0.09 -0.04 2.15 2.38 2jwoA17 GLN 457 HB3 0.24 -0.09 0.04 -0.04 2.02 2.16 2jwoA17 GLN 457 HG2 0.03 0.07 -0.20 -0.04 2.40 2.26 2jwoA17 GLN 457 HG3 -0.08 0.07 0.02 -0.04 2.39 2.36 2jwoA17 GLN 457 HE21 0.12 -0.04 -0.13 -0.04 6.97 6.89 2jwoA17 GLN 457 HE22 -0.00 0.04 -0.05 -0.04 7.69 7.64 2jwoA17 CYS 458 H 0.19 -0.11 -0.66 -0.55 8.50 7.38 2jwoA17 CYS 458 HA 0.11 0.09 0.24 -0.75 4.58 4.26 2jwoA17 CYS 458 HB2 0.21 -0.03 -0.20 -0.04 2.97 2.91 2jwoA17 CYS 458 HB3 0.15 0.04 -0.14 -0.04 2.97 2.99 2jwoA17 MET 459 H 0.11 0.31 -0.62 -0.55 8.47 7.72 2jwoA17 MET 459 HA 0.06 0.01 0.42 -0.75 4.52 4.26 2jwoA17 MET 459 HB2 0.08 0.05 0.22 -0.04 2.15 2.46 2jwoA17 MET 459 HB3 0.05 -0.01 0.04 -0.04 2.03 2.07 2jwoA17 MET 459 HG2 0.10 -0.05 -0.06 -0.04 2.63 2.58 2jwoA17 MET 459 HG3 0.14 0.03 0.04 -0.04 2.56 2.73 2jwoA17 MET 459 HE3 0.06 -0.03 -0.07 -0.04 2.10 2.02 2jwoA17 ASP 460 H 0.05 0.06 0.06 -0.55 8.40 8.03 2jwoA17 ASP 460 HA 0.02 0.12 0.38 -0.75 4.63 4.39 2jwoA17 ASP 460 HB2 0.01 0.30 -0.05 -0.04 2.71 2.93 2jwoA17 ASP 460 HB3 -0.00 -0.13 -0.14 -0.04 2.70 2.39 2jwoA17 LEU 461 H 0.02 0.01 0.11 -0.55 8.37 7.96 2jwoA17 LEU 461 HA -0.00 0.04 0.35 -0.75 4.35 3.99 2jwoA17 LEU 461 HB2 0.02 -0.12 0.03 -0.04 1.64 1.53 2jwoA17 LEU 461 HB3 -0.02 0.07 0.08 -0.04 1.64 1.72 2jwoA17 LEU 461 HG 0.08 -0.02 -0.14 -0.04 1.64 1.51 2jwoA17 LEU 461 HD13 0.14 0.03 -0.19 -0.04 0.93 0.88 2jwoA17 LEU 461 HD23 0.04 -0.01 0.03 -0.04 0.89 0.91 2jwoA17 GLU 462 H 0.03 -0.04 0.11 -0.55 8.60 8.15 2jwoA17 GLU 462 HA 0.02 0.30 0.79 -0.75 4.29 4.65 2jwoA17 GLU 462 HB2 0.02 -0.12 0.11 -0.04 2.09 2.06 2jwoA17 GLU 462 HB3 -0.00 -0.08 0.21 -0.04 1.99 2.08 2jwoA17 GLU 462 HG2 -0.03 0.31 -0.33 -0.04 2.34 2.25 2jwoA17 GLU 462 HG3 -0.00 -0.01 -0.11 -0.04 2.34 2.18 2jwoA17 GLU 463 H 0.07 0.24 0.14 -0.55 8.60 8.50 2jwoA17 GLU 463 HA 0.22 0.09 0.41 -0.75 4.29 4.26 2jwoA17 GLU 463 HB2 0.16 0.05 0.19 -0.04 2.09 2.45 2jwoA17 GLU 463 HB3 0.13 0.04 0.09 -0.04 1.99 2.21 2jwoA17 GLU 463 HG2 0.21 0.00 0.08 -0.04 2.34 2.59 2jwoA17 GLU 463 HG3 0.35 -0.02 0.06 -0.04 2.34 2.69 2jwoA17 ARG 464 H 0.08 0.11 -0.05 -0.55 8.46 8.05 2jwoA17 ARG 464 HA 0.09 0.14 0.41 -0.75 4.34 4.21 2jwoA17 ARG 464 HB2 0.06 0.01 0.16 -0.04 1.90 2.09 2jwoA17 ARG 464 HB3 0.05 -0.02 0.11 -0.04 1.80 1.89 2jwoA17 ARG 464 HG2 0.06 0.03 0.06 -0.04 1.67 1.78 2jwoA17 ARG 464 HG3 0.05 0.06 0.03 -0.04 1.67 1.77 2jwoA17 ARG 464 HD2 0.09 -0.07 -0.11 -0.04 3.22 3.09 2jwoA17 ARG 464 HD3 0.07 0.07 -0.02 -0.04 3.22 3.30 2jwoA17 THR 465 H 0.04 0.07 -0.07 -0.55 8.28 7.77 2jwoA17 THR 465 HA 0.00 0.08 0.34 -0.75 4.39 4.06 2jwoA17 THR 465 HB 0.02 -0.19 0.12 -0.04 4.32 4.23 2jwoA17 THR 465 HG23 -0.07 0.04 -0.02 -0.04 1.22 1.13 2jwoA17 LEU 466 H 0.10 0.29 -0.65 -0.55 8.37 7.56 2jwoA17 LEU 466 HA 0.18 0.01 0.35 -0.75 4.35 4.13 2jwoA17 LEU 466 HB2 0.13 0.04 0.04 -0.04 1.64 1.81 2jwoA17 LEU 466 HB3 0.13 0.15 0.21 -0.04 1.64 2.09 2jwoA17 LEU 466 HG 0.10 0.01 0.00 -0.04 1.64 1.71 2jwoA17 LEU 466 HD13 -0.02 -0.03 -0.03 -0.04 0.93 0.81 2jwoA17 LEU 466 HD23 0.07 0.01 -0.22 -0.04 0.89 0.70 2jwoA17 ILE 467 H 0.12 0.54 -0.02 -0.55 8.25 8.34 2jwoA17 ILE 467 HA 0.09 0.03 0.44 -0.75 4.18 3.99 2jwoA17 ILE 467 HB 0.10 0.12 0.29 -0.04 1.89 2.36 2jwoA17 ILE 467 HG12 0.06 0.01 0.01 -0.04 1.49 1.53 2jwoA17 ILE 467 HG13 0.07 -0.01 0.07 -0.04 1.21 1.30 2jwoA17 ILE 467 HG23 0.09 -0.01 -0.08 -0.04 0.93 0.88 2jwoA17 ILE 467 HD13 0.07 -0.03 0.01 -0.04 0.88 0.89 2jwoA17 HIS 468 H 0.18 0.57 -0.03 -0.55 8.41 8.59 2jwoA17 HIS 468 HA 0.03 0.04 0.38 -0.75 4.63 4.32 2jwoA17 HIS 468 HB2 0.03 -0.04 0.05 -0.04 3.26 3.26 2jwoA17 HIS 468 HB3 0.03 0.04 0.16 -0.04 3.20 3.38 2jwoA17 HIS 468 HD2 0.01 -0.02 -0.01 -0.04 6.97 6.90 2jwoA17 HIS 468 HE1 -0.00 0.03 -0.08 -0.04 7.75 7.66 2jwoA17 LEU 469 H 0.21 0.71 -0.15 -0.55 8.37 8.60 2jwoA17 LEU 469 HA 0.20 -0.03 0.39 -0.75 4.35 4.16 2jwoA17 LEU 469 HB2 0.17 0.23 0.20 -0.04 1.64 2.21 2jwoA17 LEU 469 HB3 0.39 -0.03 0.03 -0.04 1.64 1.99 2jwoA17 LEU 469 HG -0.04 -0.04 0.02 -0.04 1.64 1.54 2jwoA17 LEU 469 HD13 -0.35 -0.03 -0.05 -0.04 0.93 0.46 2jwoA17 LEU 469 HD23 -0.31 -0.01 0.03 -0.04 0.89 0.56 2jwoA17 SER 470 H 0.13 0.35 -0.81 -0.55 8.46 7.58 2jwoA17 SER 470 HA 0.10 0.05 0.65 -0.75 4.49 4.54 2jwoA17 SER 470 HB2 0.09 0.23 0.20 -0.04 3.95 4.43 2jwoA17 SER 470 HB3 0.06 0.03 0.08 -0.04 3.93 4.07 2jwoA17 GLU 471 H 0.04 0.47 -0.28 -0.55 8.60 8.28 2jwoA17 GLU 471 HA -0.00 0.04 0.42 -0.75 4.29 4.00 2jwoA17 GLU 471 HB2 -0.10 0.25 0.21 -0.04 2.09 2.41 2jwoA17 GLU 471 HB3 -0.07 -0.05 -0.03 -0.04 1.99 1.80 2jwoA17 GLU 471 HG2 -0.06 -0.04 0.05 -0.04 2.34 2.25 2jwoA17 GLU 471 HG3 -0.05 0.05 0.05 -0.04 2.34 2.36 2jwoA17 GLY 472 H 0.05 0.13 -0.34 -0.55 8.43 7.72 2jwoA17 GLY 472 HA2 0.06 0.02 0.26 -0.51 4.01 3.84 2jwoA17 GLY 472 HA3 0.03 0.19 0.69 -0.51 4.01 4.41 2jwoA17 SER 473 H 0.03 0.07 -0.03 -0.55 8.46 7.98 2jwoA17 SER 473 HA 0.02 0.22 0.79 -0.75 4.49 4.77 2jwoA17 SER 473 HB2 -0.02 0.03 -0.24 -0.04 3.95 3.68 2jwoA17 SER 473 HB3 -0.01 -0.01 0.05 -0.04 3.93 3.91 2jwoA17 ASN 474 H 0.04 0.18 -0.12 -0.55 8.53 8.09 2jwoA17 ASN 474 HA 0.04 0.09 0.56 -0.75 4.76 4.70 2jwoA17 ASN 474 HB2 0.08 0.10 -0.37 -0.04 2.88 2.65 2jwoA17 ASN 474 HB3 0.05 -0.02 0.01 -0.04 2.79 2.80 2jwoA17 ASN 474 HD21 -0.07 -0.05 -0.44 -0.04 7.03 6.43 2jwoA17 ASN 474 HD22 -0.05 0.02 -0.16 -0.04 7.74 7.52 2jwoA17 LYS 475 H 0.05 0.16 0.05 -0.55 8.42 8.12 2jwoA17 LYS 475 HA -0.04 0.07 0.40 -0.75 4.32 4.00 2jwoA17 LYS 475 HB2 0.12 -0.04 0.19 -0.04 1.87 2.11 2jwoA17 LYS 475 HB3 0.16 0.05 0.13 -0.04 1.79 2.08 2jwoA17 LYS 475 HG2 0.03 0.05 0.04 -0.04 1.46 1.54 2jwoA17 LYS 475 HG3 0.03 -0.02 0.01 -0.04 1.46 1.44 2jwoA17 LYS 475 HD2 0.10 -0.02 0.05 -0.04 1.69 1.78 2jwoA17 LYS 475 HD3 0.12 0.02 0.03 -0.04 1.68 1.81 2jwoA17 LYS 475 HE2 0.04 -0.00 -0.03 -0.04 2.99 2.96 2jwoA17 LYS 475 HE3 0.04 -0.00 -0.00 -0.04 2.99 2.98 2jwoA17 TYR 476 H -0.00 0.35 0.40 -0.55 8.29 8.49 2jwoA17 TYR 476 HA -0.09 -0.05 0.34 -0.75 4.56 4.02 2jwoA17 TYR 476 HB2 -0.21 0.12 0.23 -0.04 3.06 3.17 2jwoA17 TYR 476 HB3 -0.49 0.04 0.14 -0.04 2.98 2.63 2jwoA17 TYR 476 HD2 -0.14 0.07 -0.25 -0.04 7.15 6.79 2jwoA17 TYR 476 HE2 -0.05 -0.02 -0.12 -0.04 6.85 6.62 2jwoA17 TYR 477 H -0.01 0.16 0.22 -0.55 8.29 8.12 2jwoA17 TYR 477 HA 0.08 -0.08 0.92 -0.75 4.56 4.72 2jwoA17 TYR 477 HB2 -0.00 0.02 0.13 -0.04 3.06 3.17 2jwoA17 TYR 477 HB3 0.06 0.05 -0.13 -0.04 2.98 2.92 2jwoA17 TYR 477 HD2 0.08 -0.03 -0.01 -0.04 7.15 7.15 2jwoA17 TYR 477 HE2 0.07 -0.07 -0.19 -0.04 6.85 6.62 2jwoA17 CYS 478 H 0.24 0.01 0.06 -0.55 8.50 8.27 2jwoA17 CYS 478 HA 0.12 0.14 0.30 -0.75 4.58 4.38 2jwoA17 CYS 478 HB2 0.05 0.06 0.15 -0.04 2.97 3.19 2jwoA17 CYS 478 HB3 0.08 0.02 0.12 -0.04 2.97 3.15 2jwoA17 ASN 479 H 0.05 0.14 0.15 -0.55 8.53 8.31 2jwoA17 ASN 479 HA 0.02 0.24 0.67 -0.75 4.76 4.93 2jwoA17 ASN 479 HB2 0.03 -0.03 0.14 -0.04 2.88 2.97 2jwoA17 ASN 479 HB3 -0.00 0.04 -0.02 -0.04 2.79 2.76 2jwoA17 ASN 479 HD21 0.04 -0.00 -0.00 -0.04 7.03 7.02 2jwoA17 ASN 479 HD22 0.03 0.16 0.07 -0.04 7.74 7.95 2jwoA17 GLU 480 H -0.09 0.07 0.07 -0.55 8.60 8.09 2jwoA17 GLU 480 HA -0.16 0.16 0.48 -0.75 4.29 4.02 2jwoA17 GLU 480 HB2 -0.19 -0.03 0.15 -0.04 2.09 1.98 2jwoA17 GLU 480 HB3 -0.70 0.02 0.01 -0.04 1.99 1.27 2jwoA17 GLU 480 HG2 -0.31 0.04 0.14 -0.04 2.34 2.16 2jwoA17 GLU 480 HG3 -0.15 0.02 0.10 -0.04 2.34 2.27 2jwoA17 HIS 481 H -0.04 0.06 -0.93 -0.55 8.41 6.94 2jwoA17 HIS 481 HA -0.16 0.24 0.67 -0.75 4.63 4.63 2jwoA17 HIS 481 HB2 0.14 -0.14 -0.10 -0.04 3.26 3.12 2jwoA17 HIS 481 HB3 0.05 0.05 0.09 -0.04 3.20 3.35 2jwoA17 HIS 481 HD2 -0.63 0.11 0.02 -0.04 6.97 6.43 2jwoA17 HIS 481 HE1 -0.39 -0.00 -0.05 -0.04 7.75 7.26 2jwoA17 VAL 482 H -0.02 0.24 -0.25 -0.55 8.24 7.66 2jwoA17 VAL 482 HA -0.10 0.16 0.66 -0.75 4.13 4.09 2jwoA17 VAL 482 HB 0.02 0.21 0.10 -0.04 2.12 2.41 2jwoA17 VAL 482 HG13 -0.02 0.04 -0.00 -0.04 0.97 0.94 2jwoA17 VAL 482 HG23 -0.02 -0.01 0.04 -0.04 0.95 0.92 2jwoA17 GLN 483 H -0.04 0.04 -0.18 -0.55 8.47 7.76 2jwoA17 GLN 483 HA -0.05 0.24 0.80 -0.75 4.36 4.60 2jwoA17 GLN 483 HB2 -0.03 -0.03 -0.08 -0.04 2.15 1.97 2jwoA17 GLN 483 HB3 -0.02 -0.00 0.18 -0.04 2.02 2.13 2jwoA17 GLN 483 HG2 -0.02 -0.02 0.03 -0.04 2.40 2.34 2jwoA17 GLN 483 HG3 -0.03 0.07 0.04 -0.04 2.39 2.43 2jwoA17 GLN 483 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.91 2jwoA17 GLN 483 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.62 2jwoA17 ILE 484 H -0.04 0.29 -0.25 -0.55 8.25 7.69 2jwoA17 ILE 484 HA 0.01 0.17 0.88 -0.75 4.18 4.49 2jwoA17 ILE 484 HB 0.05 0.01 -0.17 -0.04 1.89 1.74 2jwoA17 ILE 484 HG12 0.24 0.19 0.02 -0.04 1.49 1.90 2jwoA17 ILE 484 HG13 0.08 -0.31 0.13 -0.04 1.21 1.07 2jwoA17 ILE 484 HG23 0.14 -0.00 -0.08 -0.04 0.93 0.95 2jwoA17 ILE 484 HD13 0.06 0.02 0.06 -0.04 0.88 0.97 2jwoA17 ALA 485 H 0.02 0.17 0.08 -0.55 8.40 8.13 2jwoA17 ALA 485 HA -0.00 0.21 0.79 -0.75 4.34 4.58 2jwoA17 ALA 485 HB3 -0.00 0.01 0.04 -0.04 1.41 1.42 2jwoA17 ARG 486 H 0.05 0.23 -0.04 -0.55 8.46 8.15 2jwoA17 ARG 486 HA 0.01 0.06 0.49 -0.75 4.34 4.14 2jwoA17 ARG 486 HB2 0.02 -0.02 0.02 -0.04 1.90 1.88 2jwoA17 ARG 486 HB3 0.01 0.19 -0.20 -0.04 1.80 1.77 2jwoA17 ARG 486 HG2 0.03 -0.18 -0.12 -0.04 1.67 1.35 2jwoA17 ARG 486 HG3 0.04 0.08 -0.06 -0.04 1.67 1.69 2jwoA17 ARG 486 HD2 0.02 0.01 -0.06 -0.04 3.22 3.15 2jwoA17 ARG 486 HD3 0.01 0.02 -0.06 -0.04 3.22 3.15 2jwoA17 ALA 487 H 0.00 0.13 0.03 -0.55 8.40 8.02 2jwoA17 ALA 487 HA -0.01 0.05 0.19 -0.75 4.34 3.82 2jwoA17 ALA 487 HB3 0.05 0.05 -0.07 -0.04 1.41 1.41