============================================================================= 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 55.641 -11.199 -0.448 -99.200 -91.000 TYR 10 0.840 61.693 -7.649 0.048 -99.200 -91.000 TRP 11 1.040 65.370 -10.337 -5.296 -99.200 -91.000 TRP6 11 1.020 67.098 -9.155 -4.136 -99.200 -91.000 TRP 25 1.040 69.830 -5.413 -1.386 -99.200 -91.000 TRP6 25 1.020 69.690 -7.083 0.298 -99.200 -91.000 PHE 28 1.000 75.046 -0.641 5.529 -99.200 -91.000 TYR 29 0.840 68.355 -1.805 4.677 -99.200 -91.000 TYR 40 0.840 51.579 2.296 3.498 -99.200 -91.000 HIS 43 0.900 50.608 10.354 -3.664 -99.200 -91.000 HIS 47 0.900 55.012 3.538 -4.064 -99.200 -91.000 TRP 48 1.040 57.421 -3.763 0.424 -99.200 -91.000 TRP6 48 1.020 57.046 -2.648 2.512 -99.200 -91.000 HIS 50 0.900 64.123 -2.013 -3.765 -99.200 -91.000 HIS 63 0.900 62.129 8.116 14.082 -99.200 -91.000 TYR 71 0.840 59.696 5.676 4.765 -99.200 -91.000 TYR 72 0.840 53.605 11.308 2.051 -99.200 -91.000 HIS 76 0.900 54.097 8.611 -5.358 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jwoA12 GLY 406 HA2 0.01 -0.07 0.20 -0.51 4.01 3.64 2jwoA12 GLY 406 HA3 0.01 -0.02 0.15 -0.51 4.01 3.64 2jwoA12 PRO 407 HA 0.01 0.07 0.45 -0.51 4.44 4.46 2jwoA12 PRO 407 HB2 0.01 -0.08 0.02 -0.04 2.28 2.19 2jwoA12 PRO 407 HB3 0.02 0.03 0.10 -0.04 2.02 2.13 2jwoA12 PRO 407 HG2 0.02 0.05 -0.03 -0.04 2.03 2.02 2jwoA12 PRO 407 HG3 0.02 0.03 0.04 -0.04 2.03 2.09 2jwoA12 PRO 407 HD2 0.01 0.11 0.15 -0.04 3.68 3.92 2jwoA12 PRO 407 HD3 0.02 0.12 0.14 -0.04 3.65 3.88 2jwoA12 LEU 408 H -0.01 -0.06 0.21 -0.55 8.37 7.97 2jwoA12 LEU 408 HA -0.01 0.29 0.87 -0.75 4.35 4.75 2jwoA12 LEU 408 HB2 -0.02 -0.12 0.17 -0.04 1.64 1.63 2jwoA12 LEU 408 HB3 -0.03 0.01 0.03 -0.04 1.64 1.61 2jwoA12 LEU 408 HG -0.01 0.19 -0.27 -0.04 1.64 1.51 2jwoA12 LEU 408 HD13 -0.01 -0.00 0.00 -0.04 0.93 0.88 2jwoA12 LEU 408 HD23 -0.01 0.00 0.02 -0.04 0.89 0.86 2jwoA12 GLY 409 H -0.03 -0.09 0.17 -0.55 8.43 7.94 2jwoA12 GLY 409 HA2 -0.01 0.02 0.26 -0.51 4.01 3.77 2jwoA12 GLY 409 HA3 -0.03 0.28 0.82 -0.51 4.01 4.58 2jwoA12 SER 410 H -0.09 -0.09 0.04 -0.55 8.46 7.78 2jwoA12 SER 410 HA -0.25 -0.05 0.38 -0.75 4.49 3.81 2jwoA12 SER 410 HB2 -0.21 -0.02 -0.56 -0.04 3.95 3.11 2jwoA12 SER 410 HB3 -0.68 0.15 0.20 -0.04 3.93 3.55 2jwoA12 PRO 411 HA -0.09 0.17 0.35 -0.51 4.44 4.36 2jwoA12 PRO 411 HB2 -0.05 0.05 -0.05 -0.04 2.28 2.18 2jwoA12 PRO 411 HB3 -0.05 0.05 0.01 -0.04 2.02 1.99 2jwoA12 PRO 411 HG2 -0.06 0.02 0.03 -0.04 2.03 1.97 2jwoA12 PRO 411 HG3 -0.05 0.07 0.00 -0.04 2.03 2.01 2jwoA12 PRO 411 HD2 -0.11 0.03 0.17 -0.04 3.68 3.73 2jwoA12 PRO 411 HD3 -0.08 0.07 -0.06 -0.04 3.65 3.54 2jwoA12 GLU 412 H -0.16 -0.01 -0.18 -0.55 8.60 7.69 2jwoA12 GLU 412 HA -0.02 0.05 0.37 -0.75 4.29 3.93 2jwoA12 GLU 412 HB2 -0.06 -0.08 0.11 -0.04 2.09 2.01 2jwoA12 GLU 412 HB3 0.21 0.03 -0.02 -0.04 1.99 2.17 2jwoA12 GLU 412 HG2 0.00 0.04 0.03 -0.04 2.34 2.38 2jwoA12 GLU 412 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.29 2jwoA12 PHE 413 H -0.63 -0.02 -0.14 -0.55 8.34 7.00 2jwoA12 PHE 413 HA -0.08 0.22 0.80 -0.75 4.62 4.80 2jwoA12 PHE 413 HB2 -0.22 -0.09 0.14 -0.04 3.15 2.95 2jwoA12 PHE 413 HB3 -0.19 0.02 -0.11 -0.04 3.06 2.73 2jwoA12 PHE 413 HD2 -0.19 0.06 -0.04 -0.04 7.28 7.07 2jwoA12 PHE 413 HE2 -0.07 -0.01 -0.04 -0.04 7.38 7.22 2jwoA12 PHE 413 HZ -0.04 -0.01 -0.03 -0.04 7.32 7.19 2jwoA12 GLY 414 H 0.21 0.14 0.08 -0.55 8.43 8.31 2jwoA12 GLY 414 HA2 -0.07 0.17 0.48 -0.51 4.01 4.08 2jwoA12 GLY 414 HA3 0.01 0.01 0.33 -0.51 4.01 3.85 2jwoA12 TYR 415 H 0.03 0.10 0.08 -0.55 8.29 7.95 2jwoA12 TYR 415 HA -0.12 0.08 0.52 -0.75 4.56 4.29 2jwoA12 TYR 415 HB2 -0.44 -0.02 -0.37 -0.04 3.06 2.20 2jwoA12 TYR 415 HB3 -1.30 -0.02 -0.02 -0.04 2.98 1.61 2jwoA12 TYR 415 HD2 -0.16 -0.08 0.03 -0.04 7.15 6.89 2jwoA12 TYR 415 HE2 -0.06 -0.18 0.00 -0.04 6.85 6.57 2jwoA12 TRP 416 H -0.12 0.11 0.14 -0.55 7.97 7.56 2jwoA12 TRP 416 HA 0.05 0.18 0.61 -0.75 4.62 4.71 2jwoA12 TRP 416 HB2 0.05 0.03 0.27 -0.04 3.23 3.53 2jwoA12 TRP 416 HB3 0.03 0.04 0.30 -0.04 3.23 3.56 2jwoA12 TRP 416 HD1 0.04 0.07 0.09 -0.04 7.22 7.37 2jwoA12 TRP 416 HE1 -0.01 0.09 0.04 -0.04 10.20 10.27 2jwoA12 TRP 416 HE3 -0.12 0.32 -0.19 -0.04 7.59 7.56 2jwoA12 TRP 416 HZ2 -0.18 0.21 0.04 -0.04 7.44 7.47 2jwoA12 TRP 416 HZ3 -0.41 -0.03 -0.36 -0.04 7.13 6.29 2jwoA12 TRP 416 HH2 -0.49 0.05 -0.17 -0.04 7.19 6.55 2jwoA12 ILE 417 H 0.25 0.46 -0.28 -0.55 8.25 8.14 2jwoA12 ILE 417 HA 0.16 0.25 0.81 -0.75 4.18 4.66 2jwoA12 ILE 417 HB 0.09 -0.02 0.09 -0.04 1.89 2.01 2jwoA12 ILE 417 HG12 0.04 -0.02 -0.16 -0.04 1.49 1.31 2jwoA12 ILE 417 HG13 0.08 -0.05 -0.19 -0.04 1.21 1.00 2jwoA12 ILE 417 HG23 0.10 0.02 -0.31 -0.04 0.93 0.70 2jwoA12 ILE 417 HD13 0.02 0.02 -0.21 -0.04 0.88 0.67 2jwoA12 THR 418 H 0.10 0.22 0.06 -0.55 8.28 8.11 2jwoA12 THR 418 HA 0.16 0.04 0.87 -0.75 4.39 4.71 2jwoA12 THR 418 HB 0.08 0.28 0.22 -0.04 4.32 4.85 2jwoA12 THR 418 HG23 0.09 0.01 -0.06 -0.04 1.22 1.21 2jwoA12 CYS 419 H 0.14 0.17 0.06 -0.55 8.50 8.32 2jwoA12 CYS 419 HA -0.05 0.17 0.44 -0.75 4.58 4.38 2jwoA12 CYS 419 HB2 -0.21 -0.11 0.28 -0.04 2.97 2.88 2jwoA12 CYS 419 HB3 -0.33 -0.02 0.25 -0.04 2.97 2.82 2jwoA12 CYS 420 H 0.09 -0.09 -0.50 -0.55 8.50 7.46 2jwoA12 CYS 420 HA 0.06 0.22 0.81 -0.75 4.58 4.92 2jwoA12 CYS 420 HB2 0.07 -0.09 -0.15 -0.04 2.97 2.77 2jwoA12 CYS 420 HB3 0.05 -0.12 -0.05 -0.04 2.97 2.81 2jwoA12 PRO 421 HA 0.03 0.17 0.50 -0.51 4.44 4.63 2jwoA12 PRO 421 HB2 0.01 0.06 0.08 -0.04 2.28 2.39 2jwoA12 PRO 421 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 2jwoA12 PRO 421 HG2 0.01 0.07 0.00 -0.04 2.03 2.07 2jwoA12 PRO 421 HG3 -0.01 0.05 0.07 -0.04 2.03 2.10 2jwoA12 PRO 421 HD2 0.02 0.08 0.14 -0.04 3.68 3.89 2jwoA12 PRO 421 HD3 0.00 0.13 0.19 -0.04 3.65 3.93 2jwoA12 THR 422 H 0.04 -0.03 -0.54 -0.55 8.28 7.21 2jwoA12 THR 422 HA 0.04 0.22 0.63 -0.75 4.39 4.52 2jwoA12 THR 422 HB 0.03 0.02 0.15 -0.04 4.32 4.48 2jwoA12 THR 422 HG23 0.02 0.03 -0.12 -0.04 1.22 1.10 2jwoA12 CYS 423 H 0.07 0.23 -0.10 -0.55 8.50 8.16 2jwoA12 CYS 423 HA 0.09 0.20 0.75 -0.75 4.58 4.86 2jwoA12 CYS 423 HB2 0.12 -0.08 0.02 -0.04 2.97 2.99 2jwoA12 CYS 423 HB3 0.12 0.05 0.16 -0.04 2.97 3.27 2jwoA12 ASP 424 H 0.10 0.10 0.07 -0.55 8.40 8.12 2jwoA12 ASP 424 HA 0.09 0.22 0.62 -0.75 4.63 4.81 2jwoA12 ASP 424 HB2 0.06 0.07 -0.32 -0.04 2.71 2.47 2jwoA12 ASP 424 HB3 0.06 -0.02 0.07 -0.04 2.70 2.77 2jwoA12 VAL 425 H 0.14 0.14 0.04 -0.55 8.24 8.01 2jwoA12 VAL 425 HA 0.15 0.06 0.58 -0.75 4.13 4.17 2jwoA12 VAL 425 HB -0.02 0.11 0.28 -0.04 2.12 2.45 2jwoA12 VAL 425 HG13 -0.44 -0.02 -0.05 -0.04 0.97 0.42 2jwoA12 VAL 425 HG23 -0.22 -0.04 0.05 -0.04 0.95 0.70 2jwoA12 ASP 426 H 0.22 0.24 0.26 -0.55 8.40 8.58 2jwoA12 ASP 426 HA 0.12 0.16 0.80 -0.75 4.63 4.95 2jwoA12 ASP 426 HB2 0.05 0.12 -0.31 -0.04 2.71 2.53 2jwoA12 ASP 426 HB3 -0.07 -0.12 0.03 -0.04 2.70 2.50 2jwoA12 ILE 427 H -2.04 0.23 0.14 -0.55 8.25 6.03 2jwoA12 ILE 427 HA -0.02 0.05 0.27 -0.75 4.18 3.72 2jwoA12 ILE 427 HB -1.65 0.00 0.12 -0.04 1.89 0.33 2jwoA12 ILE 427 HG12 -0.11 0.02 -0.07 -0.04 1.49 1.29 2jwoA12 ILE 427 HG13 0.03 0.07 0.02 -0.04 1.21 1.29 2jwoA12 ILE 427 HG23 -0.59 -0.03 -0.01 -0.04 0.93 0.26 2jwoA12 ILE 427 HD13 0.32 -0.00 -0.02 -0.04 0.88 1.14 2jwoA12 ASN 428 H -0.28 -0.04 -0.52 -0.55 8.53 7.14 2jwoA12 ASN 428 HA -0.08 0.07 0.35 -0.75 4.76 4.35 2jwoA12 ASN 428 HB2 -0.12 -0.04 0.07 -0.04 2.88 2.74 2jwoA12 ASN 428 HB3 -0.06 -0.02 0.01 -0.04 2.79 2.67 2jwoA12 ASN 428 HD21 -0.02 -0.01 -0.09 -0.04 7.03 6.86 2jwoA12 ASN 428 HD22 -0.02 0.00 -0.03 -0.04 7.74 7.64 2jwoA12 THR 429 H 0.02 0.22 -0.16 -0.55 8.28 7.81 2jwoA12 THR 429 HA 0.01 0.20 0.90 -0.75 4.39 4.74 2jwoA12 THR 429 HB 0.03 -0.02 0.06 -0.04 4.32 4.34 2jwoA12 THR 429 HG23 0.01 0.02 -0.15 -0.04 1.22 1.05 2jwoA12 TRP 430 H 0.25 0.64 0.22 -0.55 7.97 8.53 2jwoA12 TRP 430 HA 0.04 -0.03 0.33 -0.75 4.62 4.20 2jwoA12 TRP 430 HB2 0.30 -0.12 -0.17 -0.04 3.23 3.19 2jwoA12 TRP 430 HB3 0.23 0.01 -0.21 -0.04 3.23 3.22 2jwoA12 TRP 430 HD1 0.02 -0.01 0.01 -0.04 7.22 7.20 2jwoA12 TRP 430 HE1 0.04 -0.14 0.02 -0.04 10.20 10.08 2jwoA12 TRP 430 HE3 0.34 0.09 -0.38 -0.04 7.59 7.59 2jwoA12 TRP 430 HZ2 0.12 -0.08 -0.39 -0.04 7.44 7.06 2jwoA12 TRP 430 HZ3 0.16 0.06 -0.47 -0.04 7.13 6.84 2jwoA12 TRP 430 HH2 0.06 -0.13 -0.34 -0.04 7.19 6.74 2jwoA12 VAL 431 H -2.19 0.07 0.10 -0.55 8.24 5.68 2jwoA12 VAL 431 HA -0.41 0.17 0.44 -0.75 4.13 3.58 2jwoA12 VAL 431 HB -0.24 0.28 -0.16 -0.04 2.12 1.96 2jwoA12 VAL 431 HG13 -0.43 -0.04 -0.16 -0.04 0.97 0.30 2jwoA12 VAL 431 HG23 -0.22 0.00 -0.19 -0.04 0.95 0.51 2jwoA12 PRO 432 HA -0.47 -0.08 0.37 -0.51 4.44 3.76 2jwoA12 PRO 432 HB2 -0.03 0.14 -0.02 -0.04 2.28 2.33 2jwoA12 PRO 432 HB3 0.09 -0.02 -0.21 -0.04 2.02 1.84 2jwoA12 PRO 432 HG2 -0.08 0.05 0.11 -0.04 2.03 2.07 2jwoA12 PRO 432 HG3 0.02 0.10 0.04 -0.04 2.03 2.14 2jwoA12 PRO 432 HD2 -0.20 0.14 0.12 -0.04 3.68 3.70 2jwoA12 PRO 432 HD3 -0.16 0.15 0.09 -0.04 3.65 3.69 2jwoA12 PHE 433 H -0.38 0.01 0.23 -0.55 8.34 7.65 2jwoA12 PHE 433 HA -0.24 0.24 0.80 -0.75 4.62 4.66 2jwoA12 PHE 433 HB2 -0.48 0.07 -0.08 -0.04 3.15 2.61 2jwoA12 PHE 433 HB3 -0.74 -0.13 0.08 -0.04 3.06 2.23 2jwoA12 PHE 433 HD2 -0.22 -0.01 -0.10 -0.04 7.28 6.91 2jwoA12 PHE 433 HE2 -0.07 -0.05 -0.01 -0.04 7.38 7.21 2jwoA12 PHE 433 HZ -0.06 -0.01 0.00 -0.04 7.32 7.22 2jwoA12 TYR 434 H -0.40 -0.10 0.15 -0.55 8.29 7.39 2jwoA12 TYR 434 HA 0.04 0.01 0.42 -0.75 4.56 4.28 2jwoA12 TYR 434 HB2 0.12 0.03 0.09 -0.04 3.06 3.26 2jwoA12 TYR 434 HB3 0.09 -0.06 0.18 -0.04 2.98 3.15 2jwoA12 TYR 434 HD2 0.22 0.07 0.09 -0.04 7.15 7.50 2jwoA12 TYR 434 HE2 0.25 -0.03 0.06 -0.04 6.85 7.09 2jwoA12 SER 435 H 0.15 0.03 0.21 -0.55 8.46 8.30 2jwoA12 SER 435 HA 0.01 0.27 0.66 -0.75 4.49 4.68 2jwoA12 SER 435 HB2 0.02 -0.06 0.12 -0.04 3.95 3.98 2jwoA12 SER 435 HB3 0.04 -0.00 0.02 -0.04 3.93 3.95 2jwoA12 THR 436 H 0.11 -0.11 0.07 -0.55 8.28 7.80 2jwoA12 THR 436 HA 0.06 0.18 0.56 -0.75 4.39 4.43 2jwoA12 THR 436 HB 0.05 0.06 0.02 -0.04 4.32 4.41 2jwoA12 THR 436 HG23 0.04 0.02 -0.00 -0.04 1.22 1.23 2jwoA12 GLU 437 H 0.19 -0.14 -0.24 -0.55 8.60 7.86 2jwoA12 GLU 437 HA 0.13 0.10 0.53 -0.75 4.29 4.29 2jwoA12 GLU 437 HB2 0.41 -0.08 -0.00 -0.04 2.09 2.37 2jwoA12 GLU 437 HB3 0.32 0.19 0.10 -0.04 1.99 2.56 2jwoA12 GLU 437 HG2 0.15 -0.16 0.00 -0.04 2.34 2.30 2jwoA12 GLU 437 HG3 0.27 -0.10 -0.00 -0.04 2.34 2.46 2jwoA12 LEU 438 H 0.14 0.00 0.16 -0.55 8.37 8.13 2jwoA12 LEU 438 HA 0.12 0.29 0.82 -0.75 4.35 4.81 2jwoA12 LEU 438 HB2 0.09 0.02 0.03 -0.04 1.64 1.74 2jwoA12 LEU 438 HB3 0.08 0.10 -0.13 -0.04 1.64 1.65 2jwoA12 LEU 438 HG 0.11 -0.11 -0.00 -0.04 1.64 1.59 2jwoA12 LEU 438 HD13 0.08 0.01 -0.07 -0.04 0.93 0.90 2jwoA12 LEU 438 HD23 0.08 0.02 0.02 -0.04 0.89 0.96 2jwoA12 ASN 439 H 0.18 -0.11 0.12 -0.55 8.53 8.18 2jwoA12 ASN 439 HA 0.44 0.15 0.42 -0.75 4.76 5.02 2jwoA12 ASN 439 HB2 0.22 -0.00 0.15 -0.04 2.88 3.21 2jwoA12 ASN 439 HB3 0.17 0.20 -0.20 -0.04 2.79 2.91 2jwoA12 ASN 439 HD21 0.10 0.07 -0.13 -0.04 7.03 7.03 2jwoA12 ASN 439 HD22 0.09 0.01 -0.08 -0.04 7.74 7.72 2jwoA12 LYS 440 H 0.31 0.08 0.07 -0.55 8.42 8.33 2jwoA12 LYS 440 HA -1.34 0.12 0.52 -0.75 4.32 2.88 2jwoA12 LYS 440 HB2 -1.54 0.07 0.05 -0.04 1.87 0.41 2jwoA12 LYS 440 HB3 -0.42 0.15 -0.25 -0.04 1.79 1.22 2jwoA12 LYS 440 HG2 -0.08 -0.35 -0.00 -0.04 1.46 0.98 2jwoA12 LYS 440 HG3 -0.35 0.11 -0.17 -0.04 1.46 1.01 2jwoA12 LYS 440 HD2 0.08 0.04 -0.05 -0.04 1.69 1.72 2jwoA12 LYS 440 HD3 -0.04 0.06 -0.07 -0.04 1.68 1.59 2jwoA12 LYS 440 HE2 0.06 0.07 -0.10 -0.04 2.99 2.98 2jwoA12 LYS 440 HE3 0.04 -0.23 -0.07 -0.04 2.99 2.69 2jwoA12 PRO 441 HA 0.63 0.03 0.44 -0.51 4.44 5.03 2jwoA12 PRO 441 HB2 0.10 -0.06 -0.03 -0.04 2.28 2.26 2jwoA12 PRO 441 HB3 -0.19 0.03 0.09 -0.04 2.02 1.91 2jwoA12 PRO 441 HG2 -0.43 0.05 0.07 -0.04 2.03 1.69 2jwoA12 PRO 441 HG3 -0.93 0.09 0.02 -0.04 2.03 1.17 2jwoA12 PRO 441 HD2 -1.90 0.15 0.18 -0.04 3.68 2.07 2jwoA12 PRO 441 HD3 -2.57 0.14 0.06 -0.04 3.65 1.24 2jwoA12 ALA 442 H 0.15 0.04 0.14 -0.55 8.40 8.19 2jwoA12 ALA 442 HA -0.03 0.23 0.70 -0.75 4.34 4.49 2jwoA12 ALA 442 HB3 -0.49 -0.01 0.20 -0.04 1.41 1.07 2jwoA12 MET 443 H -0.03 0.30 -0.17 -0.55 8.47 8.02 2jwoA12 MET 443 HA -0.54 -0.05 -0.04 -0.75 4.52 3.14 2jwoA12 MET 443 HB2 -1.45 0.06 -0.06 -0.04 2.15 0.66 2jwoA12 MET 443 HB3 -2.08 -0.02 -0.21 -0.04 2.03 -0.32 2jwoA12 MET 443 HG2 -0.72 -0.21 -0.40 -0.04 2.63 1.26 2jwoA12 MET 443 HG3 -0.05 -0.09 -0.17 -0.04 2.56 2.21 2jwoA12 MET 443 HE3 -0.28 -0.03 -0.14 -0.04 2.10 1.61 2jwoA12 ILE 444 H -0.95 0.45 0.33 -0.55 8.25 7.53 2jwoA12 ILE 444 HA -0.86 0.22 0.85 -0.75 4.18 3.64 2jwoA12 ILE 444 HB -1.22 0.03 -0.03 -0.04 1.89 0.63 2jwoA12 ILE 444 HG12 -0.33 0.05 -0.09 -0.04 1.49 1.07 2jwoA12 ILE 444 HG13 -0.52 -0.14 0.21 -0.04 1.21 0.72 2jwoA12 ILE 444 HG23 -0.52 0.05 -0.23 -0.04 0.93 0.19 2jwoA12 ILE 444 HD13 -0.39 -0.02 -0.27 -0.04 0.88 0.16 2jwoA12 TYR 445 H 0.05 0.20 0.10 -0.55 8.29 8.09 2jwoA12 TYR 445 HA 0.27 0.37 0.82 -0.75 4.56 5.26 2jwoA12 TYR 445 HB2 0.26 -0.02 -0.03 -0.04 3.06 3.23 2jwoA12 TYR 445 HB3 0.22 -0.03 0.17 -0.04 2.98 3.30 2jwoA12 TYR 445 HD2 0.04 -0.05 -0.07 -0.04 7.15 7.03 2jwoA12 TYR 445 HE2 0.00 -0.07 -0.00 -0.04 6.85 6.74 2jwoA12 CYS 446 H -0.23 0.46 0.31 -0.55 8.50 8.48 2jwoA12 CYS 446 HA -0.22 0.08 0.36 -0.75 4.58 4.05 2jwoA12 CYS 446 HB2 -0.32 0.06 0.20 -0.04 2.97 2.87 2jwoA12 CYS 446 HB3 0.17 -0.15 0.21 -0.04 2.97 3.16 2jwoA12 SER 447 H -0.37 0.18 0.26 -0.55 8.46 7.98 2jwoA12 SER 447 HA -0.44 0.21 0.79 -0.75 4.49 4.30 2jwoA12 SER 447 HB2 -0.73 0.28 0.06 -0.04 3.95 3.51 2jwoA12 SER 447 HB3 -0.63 -0.06 0.10 -0.04 3.93 3.30 2jwoA12 HIS 448 H 0.10 -0.06 -0.40 -0.55 8.41 7.50 2jwoA12 HIS 448 HA 0.19 0.19 0.50 -0.75 4.63 4.75 2jwoA12 HIS 448 HB2 0.06 -0.06 0.02 -0.04 3.26 3.24 2jwoA12 HIS 448 HB3 -0.15 -0.04 -0.16 -0.04 3.20 2.81 2jwoA12 HIS 448 HD2 0.06 0.12 0.07 -0.04 6.97 7.18 2jwoA12 HIS 448 HE1 -0.04 0.04 0.03 -0.04 7.75 7.74 2jwoA12 GLY 449 H -0.66 0.13 0.09 -0.55 8.43 7.44 2jwoA12 GLY 449 HA2 -0.05 0.10 0.36 -0.51 4.01 3.90 2jwoA12 GLY 449 HA3 -0.21 0.02 0.32 -0.51 4.01 3.62 2jwoA12 ASP 450 H -0.17 -0.01 -0.39 -0.55 8.40 7.28 2jwoA12 ASP 450 HA 0.02 0.24 0.81 -0.75 4.63 4.95 2jwoA12 ASP 450 HB2 -0.08 -0.06 -0.06 -0.04 2.71 2.46 2jwoA12 ASP 450 HB3 -0.04 -0.04 0.13 -0.04 2.70 2.71 2jwoA12 GLY 451 H 0.14 0.31 -0.25 -0.55 8.43 8.09 2jwoA12 GLY 451 HA2 0.17 -0.26 0.24 -0.51 4.01 3.65 2jwoA12 GLY 451 HA3 0.26 0.25 0.25 -0.51 4.01 4.26 2jwoA12 HIS 452 H 0.24 -0.06 0.30 -0.55 8.41 8.35 2jwoA12 HIS 452 HA 0.17 0.24 0.88 -0.75 4.63 5.16 2jwoA12 HIS 452 HB2 0.12 -0.02 0.10 -0.04 3.26 3.42 2jwoA12 HIS 452 HB3 0.11 0.14 -0.05 -0.04 3.20 3.35 2jwoA12 HIS 452 HD2 0.07 0.10 -0.09 -0.04 6.97 7.01 2jwoA12 HIS 452 HE1 0.45 -0.13 0.00 -0.04 7.75 8.03 2jwoA12 TRP 453 H 0.32 0.17 0.14 -0.55 7.97 8.06 2jwoA12 TRP 453 HA -0.15 0.40 0.80 -0.75 4.62 4.92 2jwoA12 TRP 453 HB2 -0.09 0.02 0.05 -0.04 3.23 3.17 2jwoA12 TRP 453 HB3 -0.13 -0.04 0.14 -0.04 3.23 3.15 2jwoA12 TRP 453 HD1 -0.38 -0.01 -0.06 -0.04 7.22 6.72 2jwoA12 TRP 453 HE1 -0.47 0.02 -0.05 -0.04 10.20 9.66 2jwoA12 TRP 453 HE3 -0.07 0.13 -0.50 -0.04 7.59 7.11 2jwoA12 TRP 453 HZ2 -0.11 -0.02 -0.11 -0.04 7.44 7.16 2jwoA12 TRP 453 HZ3 -0.04 -0.05 -0.18 -0.04 7.13 6.82 2jwoA12 TRP 453 HH2 -0.11 0.03 -0.08 -0.04 7.19 6.99 2jwoA12 VAL 454 H -0.55 0.55 0.37 -0.55 8.24 8.06 2jwoA12 VAL 454 HA -0.41 0.10 0.93 -0.75 4.13 4.00 2jwoA12 VAL 454 HB -0.14 -0.03 0.09 -0.04 2.12 2.00 2jwoA12 VAL 454 HG13 -0.01 0.03 -0.15 -0.04 0.97 0.79 2jwoA12 VAL 454 HG23 -0.32 0.03 0.04 -0.04 0.95 0.66 2jwoA12 HIS 455 H -0.80 0.08 0.16 -0.55 8.41 7.30 2jwoA12 HIS 455 HA -0.17 0.04 0.20 -0.75 4.63 3.94 2jwoA12 HIS 455 HB2 0.02 -0.01 0.02 -0.04 3.26 3.26 2jwoA12 HIS 455 HB3 0.08 -0.07 0.06 -0.04 3.20 3.23 2jwoA12 HIS 455 HD2 -0.10 -0.04 -0.02 -0.04 6.97 6.76 2jwoA12 HIS 455 HE1 0.06 0.25 0.12 -0.04 7.75 8.14 2jwoA12 ALA 456 H 0.08 0.06 0.08 -0.55 8.40 8.08 2jwoA12 ALA 456 HA 0.04 0.23 0.71 -0.75 4.34 4.57 2jwoA12 ALA 456 HB3 0.00 0.04 0.09 -0.04 1.41 1.50 2jwoA12 GLN 457 H 0.27 0.08 0.13 -0.55 8.47 8.39 2jwoA12 GLN 457 HA 0.11 0.22 0.41 -0.75 4.36 4.35 2jwoA12 GLN 457 HB2 0.26 -0.00 0.13 -0.04 2.15 2.49 2jwoA12 GLN 457 HB3 0.19 -0.07 0.04 -0.04 2.02 2.14 2jwoA12 GLN 457 HG2 0.01 0.05 -0.09 -0.04 2.40 2.33 2jwoA12 GLN 457 HG3 -0.01 0.08 0.07 -0.04 2.39 2.48 2jwoA12 GLN 457 HE21 -0.34 -0.01 -0.01 -0.04 6.97 6.57 2jwoA12 GLN 457 HE22 -0.52 0.04 -0.02 -0.04 7.69 7.15 2jwoA12 CYS 458 H 0.16 -0.10 -0.78 -0.55 8.50 7.23 2jwoA12 CYS 458 HA 0.08 0.08 0.26 -0.75 4.58 4.25 2jwoA12 CYS 458 HB2 0.17 -0.04 -0.22 -0.04 2.97 2.84 2jwoA12 CYS 458 HB3 0.12 0.04 -0.14 -0.04 2.97 2.95 2jwoA12 MET 459 H 0.08 0.37 -0.48 -0.55 8.47 7.89 2jwoA12 MET 459 HA 0.04 0.09 0.60 -0.75 4.52 4.50 2jwoA12 MET 459 HB2 0.06 -0.09 0.17 -0.04 2.15 2.25 2jwoA12 MET 459 HB3 0.04 0.01 0.00 -0.04 2.03 2.04 2jwoA12 MET 459 HG2 0.06 0.02 -0.06 -0.04 2.63 2.62 2jwoA12 MET 459 HG3 0.07 -0.01 0.00 -0.04 2.56 2.58 2jwoA12 MET 459 HE3 0.04 -0.01 -0.17 -0.04 2.10 1.92 2jwoA12 ASP 460 H 0.04 0.06 0.06 -0.55 8.40 8.02 2jwoA12 ASP 460 HA 0.02 0.12 0.31 -0.75 4.63 4.32 2jwoA12 ASP 460 HB2 0.01 0.06 -0.64 -0.04 2.71 2.10 2jwoA12 ASP 460 HB3 -0.00 -0.06 0.07 -0.04 2.70 2.67 2jwoA12 LEU 461 H 0.06 0.17 0.11 -0.55 8.37 8.16 2jwoA12 LEU 461 HA 0.02 0.19 0.89 -0.75 4.35 4.70 2jwoA12 LEU 461 HB2 0.09 -0.02 -0.07 -0.04 1.64 1.60 2jwoA12 LEU 461 HB3 0.06 -0.03 -0.04 -0.04 1.64 1.59 2jwoA12 LEU 461 HG -0.02 0.15 -0.23 -0.04 1.64 1.50 2jwoA12 LEU 461 HD13 0.03 0.01 -0.12 -0.04 0.93 0.80 2jwoA12 LEU 461 HD23 -0.11 0.00 -0.11 -0.04 0.89 0.64 2jwoA12 GLU 462 H 0.05 0.05 0.08 -0.55 8.60 8.24 2jwoA12 GLU 462 HA 0.11 0.28 0.70 -0.75 4.29 4.62 2jwoA12 GLU 462 HB2 0.05 0.08 0.11 -0.04 2.09 2.29 2jwoA12 GLU 462 HB3 0.09 -0.22 0.17 -0.04 1.99 1.99 2jwoA12 GLU 462 HG2 0.14 -0.08 0.14 -0.04 2.34 2.49 2jwoA12 GLU 462 HG3 0.05 0.13 0.02 -0.04 2.34 2.51 2jwoA12 GLU 463 H 0.19 0.19 0.16 -0.55 8.60 8.60 2jwoA12 GLU 463 HA 0.31 0.15 0.60 -0.75 4.29 4.59 2jwoA12 GLU 463 HB2 0.29 0.07 0.10 -0.04 2.09 2.50 2jwoA12 GLU 463 HB3 0.13 0.02 0.12 -0.04 1.99 2.21 2jwoA12 GLU 463 HG2 0.22 -0.05 0.11 -0.04 2.34 2.57 2jwoA12 GLU 463 HG3 0.26 0.02 0.03 -0.04 2.34 2.61 2jwoA12 ARG 464 H 0.10 0.09 0.08 -0.55 8.46 8.17 2jwoA12 ARG 464 HA 0.08 0.15 0.43 -0.75 4.34 4.24 2jwoA12 ARG 464 HB2 0.06 0.07 0.16 -0.04 1.90 2.15 2jwoA12 ARG 464 HB3 0.05 -0.12 0.18 -0.04 1.80 1.87 2jwoA12 ARG 464 HG2 0.07 -0.02 -0.10 -0.04 1.67 1.59 2jwoA12 ARG 464 HG3 0.05 0.07 0.04 -0.04 1.67 1.78 2jwoA12 ARG 464 HD2 0.03 0.02 0.02 -0.04 3.22 3.25 2jwoA12 ARG 464 HD3 0.03 -0.02 -0.04 -0.04 3.22 3.15 2jwoA12 THR 465 H 0.05 0.09 -0.07 -0.55 8.28 7.80 2jwoA12 THR 465 HA 0.00 0.09 0.33 -0.75 4.39 4.05 2jwoA12 THR 465 HB 0.02 -0.07 0.01 -0.04 4.32 4.24 2jwoA12 THR 465 HG23 -0.10 0.04 -0.02 -0.04 1.22 1.10 2jwoA12 LEU 466 H 0.09 0.06 -0.75 -0.55 8.37 7.23 2jwoA12 LEU 466 HA 0.14 0.05 0.34 -0.75 4.35 4.13 2jwoA12 LEU 466 HB2 0.10 0.09 0.09 -0.04 1.64 1.87 2jwoA12 LEU 466 HB3 0.09 0.10 0.17 -0.04 1.64 1.96 2jwoA12 LEU 466 HG -0.01 0.05 0.06 -0.04 1.64 1.69 2jwoA12 LEU 466 HD13 -0.31 0.00 0.06 -0.04 0.93 0.64 2jwoA12 LEU 466 HD23 -0.11 -0.01 -0.15 -0.04 0.89 0.59 2jwoA12 ILE 467 H 0.09 0.46 -0.11 -0.55 8.25 8.15 2jwoA12 ILE 467 HA 0.06 0.03 0.46 -0.75 4.18 3.98 2jwoA12 ILE 467 HB 0.08 0.14 0.32 -0.04 1.89 2.38 2jwoA12 ILE 467 HG12 0.04 0.02 0.02 -0.04 1.49 1.53 2jwoA12 ILE 467 HG13 0.05 -0.03 0.09 -0.04 1.21 1.28 2jwoA12 ILE 467 HG23 0.07 -0.01 -0.06 -0.04 0.93 0.88 2jwoA12 ILE 467 HD13 0.05 -0.02 0.02 -0.04 0.88 0.89 2jwoA12 HIS 468 H 0.17 0.59 -0.01 -0.55 8.41 8.61 2jwoA12 HIS 468 HA 0.03 0.03 0.40 -0.75 4.63 4.33 2jwoA12 HIS 468 HB2 0.02 -0.03 0.06 -0.04 3.26 3.28 2jwoA12 HIS 468 HB3 0.02 0.06 0.17 -0.04 3.20 3.42 2jwoA12 HIS 468 HD2 0.01 -0.01 -0.01 -0.04 6.97 6.91 2jwoA12 HIS 468 HE1 0.01 -0.01 -0.09 -0.04 7.75 7.61 2jwoA12 LEU 469 H 0.21 0.71 -0.09 -0.55 8.37 8.65 2jwoA12 LEU 469 HA 0.24 -0.03 0.38 -0.75 4.35 4.20 2jwoA12 LEU 469 HB2 0.18 0.18 0.19 -0.04 1.64 2.14 2jwoA12 LEU 469 HB3 0.46 -0.01 0.02 -0.04 1.64 2.07 2jwoA12 LEU 469 HG -0.01 -0.07 0.01 -0.04 1.64 1.52 2jwoA12 LEU 469 HD13 -0.41 -0.04 -0.08 -0.04 0.93 0.36 2jwoA12 LEU 469 HD23 -0.09 -0.01 -0.01 -0.04 0.89 0.74 2jwoA12 SER 470 H 0.11 0.23 -0.85 -0.55 8.46 7.41 2jwoA12 SER 470 HA 0.08 0.06 0.66 -0.75 4.49 4.53 2jwoA12 SER 470 HB2 0.05 0.16 0.19 -0.04 3.95 4.31 2jwoA12 SER 470 HB3 0.04 0.07 0.17 -0.04 3.93 4.17 2jwoA12 GLU 471 H 0.03 0.30 -0.05 -0.55 8.60 8.33 2jwoA12 GLU 471 HA 0.00 0.15 0.91 -0.75 4.29 4.60 2jwoA12 GLU 471 HB2 -0.01 0.00 -0.02 -0.04 2.09 2.02 2jwoA12 GLU 471 HB3 -0.07 -0.05 0.06 -0.04 1.99 1.89 2jwoA12 GLU 471 HG2 -0.03 -0.07 -0.00 -0.04 2.34 2.19 2jwoA12 GLU 471 HG3 -0.02 0.01 0.12 -0.04 2.34 2.40 2jwoA12 GLY 472 H -0.04 0.74 0.32 -0.55 8.43 8.90 2jwoA12 GLY 472 HA2 -0.07 0.06 0.61 -0.51 4.01 4.11 2jwoA12 GLY 472 HA3 -0.12 -0.05 0.30 -0.51 4.01 3.63 2jwoA12 SER 473 H 0.02 0.09 0.07 -0.55 8.46 8.09 2jwoA12 SER 473 HA 0.05 0.23 0.66 -0.75 4.49 4.68 2jwoA12 SER 473 HB2 0.03 0.01 0.13 -0.04 3.95 4.08 2jwoA12 SER 473 HB3 0.02 0.04 0.07 -0.04 3.93 4.02 2jwoA12 ASN 474 H 0.09 0.41 -0.19 -0.55 8.53 8.29 2jwoA12 ASN 474 HA 0.05 0.14 0.79 -0.75 4.76 4.98 2jwoA12 ASN 474 HB2 0.10 0.04 -0.04 -0.04 2.88 2.94 2jwoA12 ASN 474 HB3 0.00 0.01 -0.16 -0.04 2.79 2.60 2jwoA12 ASN 474 HD21 0.20 -0.08 -0.28 -0.04 7.03 6.83 2jwoA12 ASN 474 HD22 0.16 0.00 -0.11 -0.04 7.74 7.75 2jwoA12 LYS 475 H 0.02 0.13 0.07 -0.55 8.42 8.09 2jwoA12 LYS 475 HA -0.09 0.11 0.38 -0.75 4.32 3.97 2jwoA12 LYS 475 HB2 0.07 -0.05 0.19 -0.04 1.87 2.03 2jwoA12 LYS 475 HB3 0.04 0.02 0.13 -0.04 1.79 1.93 2jwoA12 LYS 475 HG2 -0.04 0.06 0.02 -0.04 1.46 1.47 2jwoA12 LYS 475 HG3 0.02 -0.00 0.00 -0.04 1.46 1.45 2jwoA12 LYS 475 HD2 0.08 -0.02 0.02 -0.04 1.69 1.74 2jwoA12 LYS 475 HD3 0.21 -0.01 0.02 -0.04 1.68 1.87 2jwoA12 LYS 475 HE2 0.20 0.03 -0.01 -0.04 2.99 3.16 2jwoA12 LYS 475 HE3 0.08 0.02 -0.00 -0.04 2.99 3.04 2jwoA12 TYR 476 H 0.03 0.50 0.32 -0.55 8.29 8.59 2jwoA12 TYR 476 HA -0.06 -0.05 0.33 -0.75 4.56 4.02 2jwoA12 TYR 476 HB2 -0.06 0.15 0.18 -0.04 3.06 3.29 2jwoA12 TYR 476 HB3 -0.16 0.06 0.11 -0.04 2.98 2.95 2jwoA12 TYR 476 HD2 -0.05 0.06 -0.28 -0.04 7.15 6.84 2jwoA12 TYR 476 HE2 -0.05 -0.02 -0.12 -0.04 6.85 6.62 2jwoA12 TYR 477 H 0.04 0.18 0.21 -0.55 8.29 8.16 2jwoA12 TYR 477 HA 0.06 -0.08 0.92 -0.75 4.56 4.71 2jwoA12 TYR 477 HB2 -0.02 0.02 0.16 -0.04 3.06 3.17 2jwoA12 TYR 477 HB3 0.00 0.07 -0.08 -0.04 2.98 2.93 2jwoA12 TYR 477 HD2 -0.01 -0.06 0.02 -0.04 7.15 7.06 2jwoA12 TYR 477 HE2 0.01 -0.07 -0.22 -0.04 6.85 6.54 2jwoA12 CYS 478 H 0.25 0.02 0.06 -0.55 8.50 8.28 2jwoA12 CYS 478 HA 0.13 0.13 0.29 -0.75 4.58 4.37 2jwoA12 CYS 478 HB2 0.08 0.05 0.15 -0.04 2.97 3.20 2jwoA12 CYS 478 HB3 0.12 0.03 0.12 -0.04 2.97 3.21 2jwoA12 ASN 479 H 0.04 0.13 0.13 -0.55 8.53 8.29 2jwoA12 ASN 479 HA 0.01 0.24 0.65 -0.75 4.76 4.90 2jwoA12 ASN 479 HB2 0.02 0.02 0.06 -0.04 2.88 2.94 2jwoA12 ASN 479 HB3 0.00 -0.03 0.10 -0.04 2.79 2.82 2jwoA12 ASN 479 HD21 0.01 0.04 0.01 -0.04 7.03 7.05 2jwoA12 ASN 479 HD22 -0.00 0.03 -0.01 -0.04 7.74 7.72 2jwoA12 GLU 480 H -0.09 0.06 0.05 -0.55 8.60 8.07 2jwoA12 GLU 480 HA -0.15 0.16 0.48 -0.75 4.29 4.02 2jwoA12 GLU 480 HB2 -0.17 -0.02 0.13 -0.04 2.09 1.99 2jwoA12 GLU 480 HB3 -0.70 0.02 0.00 -0.04 1.99 1.27 2jwoA12 GLU 480 HG2 -0.24 0.02 0.14 -0.04 2.34 2.22 2jwoA12 GLU 480 HG3 -0.12 0.02 0.09 -0.04 2.34 2.30 2jwoA12 HIS 481 H -0.07 0.07 -0.97 -0.55 8.41 6.89 2jwoA12 HIS 481 HA -0.21 0.22 0.68 -0.75 4.63 4.56 2jwoA12 HIS 481 HB2 0.06 -0.11 -0.08 -0.04 3.26 3.09 2jwoA12 HIS 481 HB3 -0.49 0.03 0.10 -0.04 3.20 2.80 2jwoA12 HIS 481 HD2 0.03 0.10 0.03 -0.04 6.97 7.09 2jwoA12 HIS 481 HE1 -0.19 0.06 -0.06 -0.04 7.75 7.52 2jwoA12 VAL 482 H -0.07 0.20 -0.19 -0.55 8.24 7.63 2jwoA12 VAL 482 HA -0.21 0.21 0.82 -0.75 4.13 4.19 2jwoA12 VAL 482 HB 0.00 0.31 0.03 -0.04 2.12 2.42 2jwoA12 VAL 482 HG13 -0.04 0.06 0.03 -0.04 0.97 0.98 2jwoA12 VAL 482 HG23 -0.03 -0.01 0.01 -0.04 0.95 0.88 2jwoA12 GLN 483 H -0.08 0.01 0.01 -0.55 8.47 7.87 2jwoA12 GLN 483 HA -0.07 0.18 0.62 -0.75 4.36 4.34 2jwoA12 GLN 483 HB2 -0.05 -0.04 0.09 -0.04 2.15 2.11 2jwoA12 GLN 483 HB3 -0.04 0.02 0.13 -0.04 2.02 2.09 2jwoA12 GLN 483 HG2 -0.03 0.02 0.05 -0.04 2.40 2.40 2jwoA12 GLN 483 HG3 -0.04 -0.01 -0.08 -0.04 2.39 2.22 2jwoA12 GLN 483 HE21 -0.02 0.01 0.01 -0.04 6.97 6.92 2jwoA12 GLN 483 HE22 -0.02 -0.01 0.00 -0.04 7.69 7.63 2jwoA12 ILE 484 H -0.15 -0.02 -0.79 -0.55 8.25 6.74 2jwoA12 ILE 484 HA -0.03 0.10 0.45 -0.75 4.18 3.95 2jwoA12 ILE 484 HB -0.02 0.01 0.11 -0.04 1.89 1.95 2jwoA12 ILE 484 HG12 -0.37 0.02 -0.36 -0.04 1.49 0.74 2jwoA12 ILE 484 HG13 -0.27 0.05 -0.39 -0.04 1.21 0.56 2jwoA12 ILE 484 HG23 -0.05 -0.05 -0.08 -0.04 0.93 0.71 2jwoA12 ILE 484 HD13 -0.25 -0.00 -0.08 -0.04 0.88 0.50 2jwoA12 ALA 485 H -0.00 0.20 0.11 -0.55 8.40 8.16 2jwoA12 ALA 485 HA -0.04 0.10 0.35 -0.75 4.34 3.99 2jwoA12 ALA 485 HB3 -0.02 0.03 -0.13 -0.04 1.41 1.25 2jwoA12 ARG 486 H -0.00 0.09 0.07 -0.55 8.46 8.06 2jwoA12 ARG 486 HA 0.01 -0.06 0.39 -0.75 4.34 3.93 2jwoA12 ARG 486 HB2 0.01 -0.11 -0.34 -0.04 1.90 1.42 2jwoA12 ARG 486 HB3 0.02 0.12 0.24 -0.04 1.80 2.15 2jwoA12 ARG 486 HG2 0.01 0.04 0.01 -0.04 1.67 1.70 2jwoA12 ARG 486 HG3 0.01 -0.05 0.01 -0.04 1.67 1.60 2jwoA12 ARG 486 HD2 0.01 -0.02 -0.00 -0.04 3.22 3.16 2jwoA12 ARG 486 HD3 0.01 0.07 -0.03 -0.04 3.22 3.23 2jwoA12 ALA 487 H 0.02 -0.00 -0.00 -0.55 8.40 7.87 2jwoA12 ALA 487 HA 0.05 0.17 0.23 -0.75 4.34 4.03 2jwoA12 ALA 487 HB3 0.03 0.01 0.05 -0.04 1.41 1.46