============================================================================= 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 56.702 -13.365 -9.564 -99.200 -91.000 TYR 10 0.840 59.467 -6.305 0.024 -99.200 -91.000 TRP 11 1.040 64.736 -10.545 -4.703 -99.200 -91.000 TRP6 11 1.020 66.637 -9.314 -3.932 -99.200 -91.000 TRP 25 1.040 70.276 -5.347 -2.203 -99.200 -91.000 TRP6 25 1.020 69.746 -6.635 -0.276 -99.200 -91.000 PHE 28 1.000 74.858 -0.391 2.912 -99.200 -91.000 TYR 29 0.840 68.514 -1.363 4.360 -99.200 -91.000 TYR 40 0.840 53.540 2.496 5.217 -99.200 -91.000 HIS 43 0.900 51.002 12.168 -2.649 -99.200 -91.000 HIS 47 0.900 54.872 4.149 -4.063 -99.200 -91.000 TRP 48 1.040 54.533 -2.470 0.295 -99.200 -91.000 TRP6 48 1.020 55.784 -2.372 2.336 -99.200 -91.000 HIS 50 0.900 63.809 -2.250 -3.801 -99.200 -91.000 HIS 63 0.900 62.024 8.673 13.949 -99.200 -91.000 TYR 71 0.840 59.016 5.329 5.208 -99.200 -91.000 TYR 72 0.840 53.865 11.253 3.442 -99.200 -91.000 HIS 76 0.900 54.509 9.428 -4.883 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jwoA1 GLY 406 HA2 0.03 -0.02 0.17 -0.51 4.01 3.68 2jwoA1 GLY 406 HA3 0.02 -0.07 0.16 -0.51 4.01 3.61 2jwoA1 PRO 407 HA 0.06 0.02 0.45 -0.51 4.44 4.45 2jwoA1 PRO 407 HB2 0.08 0.04 -0.11 -0.04 2.28 2.25 2jwoA1 PRO 407 HB3 0.07 0.01 0.03 -0.04 2.02 2.09 2jwoA1 PRO 407 HG2 0.05 -0.02 0.06 -0.04 2.03 2.08 2jwoA1 PRO 407 HG3 0.05 0.03 0.04 -0.04 2.03 2.12 2jwoA1 PRO 407 HD2 0.03 0.04 0.15 -0.04 3.68 3.87 2jwoA1 PRO 407 HD3 0.04 0.18 0.12 -0.04 3.65 3.95 2jwoA1 LEU 408 H 0.07 0.08 0.16 -0.55 8.37 8.14 2jwoA1 LEU 408 HA 0.05 0.01 0.51 -0.75 4.35 4.16 2jwoA1 LEU 408 HB2 0.04 0.00 0.16 -0.04 1.64 1.81 2jwoA1 LEU 408 HB3 0.07 -0.00 0.20 -0.04 1.64 1.87 2jwoA1 LEU 408 HG 0.05 0.01 -0.02 -0.04 1.64 1.64 2jwoA1 LEU 408 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 2jwoA1 LEU 408 HD23 0.04 -0.01 0.00 -0.04 0.89 0.88 2jwoA1 GLY 409 H 0.05 0.08 0.16 -0.55 8.43 8.18 2jwoA1 GLY 409 HA2 0.08 0.09 0.31 -0.51 4.01 3.99 2jwoA1 GLY 409 HA3 0.04 -0.05 0.37 -0.51 4.01 3.87 2jwoA1 SER 410 H 0.02 0.09 0.02 -0.55 8.46 8.04 2jwoA1 SER 410 HA 0.15 0.23 0.79 -0.75 4.49 4.90 2jwoA1 SER 410 HB2 0.07 0.02 -0.08 -0.04 3.95 3.92 2jwoA1 SER 410 HB3 -0.13 -0.03 0.12 -0.04 3.93 3.84 2jwoA1 PRO 411 HA -0.05 0.08 0.49 -0.51 4.44 4.45 2jwoA1 PRO 411 HB2 -0.03 0.03 -0.02 -0.04 2.28 2.23 2jwoA1 PRO 411 HB3 -0.02 0.01 0.07 -0.04 2.02 2.04 2jwoA1 PRO 411 HG2 0.00 -0.03 0.05 -0.04 2.03 2.02 2jwoA1 PRO 411 HG3 0.01 0.04 0.00 -0.04 2.03 2.03 2jwoA1 PRO 411 HD2 0.05 0.29 -0.28 -0.04 3.68 3.69 2jwoA1 PRO 411 HD3 0.02 -0.08 -0.28 -0.04 3.65 3.28 2jwoA1 GLU 412 H -0.01 0.07 -0.05 -0.55 8.60 8.06 2jwoA1 GLU 412 HA -0.21 0.15 0.66 -0.75 4.29 4.14 2jwoA1 GLU 412 HB2 -0.02 -0.13 0.18 -0.04 2.09 2.08 2jwoA1 GLU 412 HB3 -0.03 -0.02 0.04 -0.04 1.99 1.94 2jwoA1 GLU 412 HG2 0.03 0.06 -0.08 -0.04 2.34 2.31 2jwoA1 GLU 412 HG3 0.04 0.01 -0.01 -0.04 2.34 2.34 2jwoA1 PHE 413 H 0.01 0.04 0.10 -0.55 8.34 7.93 2jwoA1 PHE 413 HA 0.07 0.12 0.40 -0.75 4.62 4.45 2jwoA1 PHE 413 HB2 -0.02 -0.02 0.10 -0.04 3.15 3.16 2jwoA1 PHE 413 HB3 -0.03 -0.01 0.12 -0.04 3.06 3.10 2jwoA1 PHE 413 HD2 0.02 -0.00 0.03 -0.04 7.28 7.28 2jwoA1 PHE 413 HE2 0.01 0.01 -0.00 -0.04 7.38 7.36 2jwoA1 PHE 413 HZ 0.01 0.00 -0.00 -0.04 7.32 7.29 2jwoA1 GLY 414 H 0.22 0.21 0.11 -0.55 8.43 8.41 2jwoA1 GLY 414 HA2 -0.13 0.09 0.29 -0.51 4.01 3.75 2jwoA1 GLY 414 HA3 0.01 0.10 0.44 -0.51 4.01 4.05 2jwoA1 TYR 415 H -0.41 0.24 0.11 -0.55 8.29 7.69 2jwoA1 TYR 415 HA -0.23 0.17 0.62 -0.75 4.56 4.36 2jwoA1 TYR 415 HB2 -0.62 0.03 0.16 -0.04 3.06 2.59 2jwoA1 TYR 415 HB3 -0.49 -0.04 0.17 -0.04 2.98 2.58 2jwoA1 TYR 415 HD2 -0.27 -0.01 0.03 -0.04 7.15 6.86 2jwoA1 TYR 415 HE2 -0.37 0.01 -0.06 -0.04 6.85 6.40 2jwoA1 TRP 416 H -0.08 0.07 -0.56 -0.55 7.97 6.85 2jwoA1 TRP 416 HA 0.01 0.09 0.51 -0.75 4.62 4.47 2jwoA1 TRP 416 HB2 0.05 0.04 0.09 -0.04 3.23 3.37 2jwoA1 TRP 416 HB3 0.01 0.02 0.17 -0.04 3.23 3.40 2jwoA1 TRP 416 HD1 0.00 0.11 -0.08 -0.04 7.22 7.22 2jwoA1 TRP 416 HE1 -0.01 0.16 -0.02 -0.04 10.20 10.30 2jwoA1 TRP 416 HE3 -0.17 0.17 -0.10 -0.04 7.59 7.45 2jwoA1 TRP 416 HZ2 -0.02 0.21 0.01 -0.04 7.44 7.60 2jwoA1 TRP 416 HZ3 -0.60 -0.07 -0.25 -0.04 7.13 6.17 2jwoA1 TRP 416 HH2 -0.20 0.06 -0.16 -0.04 7.19 6.84 2jwoA1 ILE 417 H 0.23 0.40 -0.38 -0.55 8.25 7.95 2jwoA1 ILE 417 HA 0.17 0.23 0.78 -0.75 4.18 4.61 2jwoA1 ILE 417 HB 0.08 -0.06 0.11 -0.04 1.89 1.98 2jwoA1 ILE 417 HG12 0.10 0.05 -0.09 -0.04 1.49 1.51 2jwoA1 ILE 417 HG13 0.07 -0.10 -0.33 -0.04 1.21 0.81 2jwoA1 ILE 417 HG23 0.05 0.03 -0.21 -0.04 0.93 0.76 2jwoA1 ILE 417 HD13 0.05 0.04 -0.04 -0.04 0.88 0.89 2jwoA1 THR 418 H 0.10 0.19 0.06 -0.55 8.28 8.08 2jwoA1 THR 418 HA 0.16 0.14 0.91 -0.75 4.39 4.84 2jwoA1 THR 418 HB 0.08 0.15 0.19 -0.04 4.32 4.70 2jwoA1 THR 418 HG23 0.09 0.01 -0.05 -0.04 1.22 1.23 2jwoA1 CYS 419 H 0.16 0.19 0.04 -0.55 8.50 8.35 2jwoA1 CYS 419 HA 0.02 0.20 0.48 -0.75 4.58 4.53 2jwoA1 CYS 419 HB2 -0.08 -0.09 0.30 -0.04 2.97 3.06 2jwoA1 CYS 419 HB3 -0.23 -0.02 0.26 -0.04 2.97 2.94 2jwoA1 CYS 420 H 0.10 -0.00 -0.48 -0.55 8.50 7.57 2jwoA1 CYS 420 HA 0.05 0.22 0.62 -0.75 4.58 4.71 2jwoA1 CYS 420 HB2 0.08 -0.12 -0.32 -0.04 2.97 2.56 2jwoA1 CYS 420 HB3 0.05 -0.16 -0.04 -0.04 2.97 2.77 2jwoA1 PRO 421 HA 0.03 0.17 0.54 -0.51 4.44 4.67 2jwoA1 PRO 421 HB2 0.02 0.06 0.03 -0.04 2.28 2.35 2jwoA1 PRO 421 HB3 0.01 0.05 0.11 -0.04 2.02 2.16 2jwoA1 PRO 421 HG2 0.01 0.05 0.05 -0.04 2.03 2.10 2jwoA1 PRO 421 HG3 0.00 0.08 0.08 -0.04 2.03 2.15 2jwoA1 PRO 421 HD2 0.02 0.06 0.18 -0.04 3.68 3.90 2jwoA1 PRO 421 HD3 0.01 0.18 0.20 -0.04 3.65 4.00 2jwoA1 THR 422 H 0.04 0.06 -0.23 -0.55 8.28 7.60 2jwoA1 THR 422 HA 0.04 0.28 0.81 -0.75 4.39 4.76 2jwoA1 THR 422 HB 0.03 0.03 0.15 -0.04 4.32 4.49 2jwoA1 THR 422 HG23 0.02 0.00 -0.13 -0.04 1.22 1.07 2jwoA1 CYS 423 H 0.07 0.22 -0.45 -0.55 8.50 7.80 2jwoA1 CYS 423 HA 0.11 -0.01 0.43 -0.75 4.58 4.35 2jwoA1 CYS 423 HB2 0.14 -0.25 0.08 -0.04 2.97 2.89 2jwoA1 CYS 423 HB3 0.12 0.19 0.09 -0.04 2.97 3.32 2jwoA1 ASP 424 H 0.09 -0.06 0.21 -0.55 8.40 8.09 2jwoA1 ASP 424 HA 0.07 0.27 0.76 -0.75 4.63 4.98 2jwoA1 ASP 424 HB2 0.05 0.12 -0.13 -0.04 2.71 2.71 2jwoA1 ASP 424 HB3 0.07 -0.07 0.01 -0.04 2.70 2.66 2jwoA1 VAL 425 H 0.05 -0.14 0.11 -0.55 8.24 7.71 2jwoA1 VAL 425 HA 0.17 0.02 0.40 -0.75 4.13 3.97 2jwoA1 VAL 425 HB -0.44 0.00 0.22 -0.04 2.12 1.86 2jwoA1 VAL 425 HG13 -0.81 0.00 -0.07 -0.04 0.97 0.06 2jwoA1 VAL 425 HG23 -0.27 -0.03 0.06 -0.04 0.95 0.67 2jwoA1 ASP 426 H 0.32 0.18 0.11 -0.55 8.40 8.46 2jwoA1 ASP 426 HA 0.16 0.11 0.62 -0.75 4.63 4.77 2jwoA1 ASP 426 HB2 0.09 0.16 -0.12 -0.04 2.71 2.80 2jwoA1 ASP 426 HB3 0.00 -0.12 -0.00 -0.04 2.70 2.54 2jwoA1 ILE 427 H -1.18 0.23 0.10 -0.55 8.25 6.86 2jwoA1 ILE 427 HA -0.05 0.08 0.35 -0.75 4.18 3.82 2jwoA1 ILE 427 HB -2.80 0.00 0.11 -0.04 1.89 -0.83 2jwoA1 ILE 427 HG12 -0.35 0.01 -0.02 -0.04 1.49 1.09 2jwoA1 ILE 427 HG13 -0.21 0.05 -0.08 -0.04 1.21 0.92 2jwoA1 ILE 427 HG23 -0.86 -0.02 0.01 -0.04 0.93 0.01 2jwoA1 ILE 427 HD13 0.22 0.03 0.01 -0.04 0.88 1.10 2jwoA1 ASN 428 H -0.23 -0.00 -0.53 -0.55 8.53 7.23 2jwoA1 ASN 428 HA -0.09 0.05 0.34 -0.75 4.76 4.30 2jwoA1 ASN 428 HB2 -0.10 -0.07 0.05 -0.04 2.88 2.72 2jwoA1 ASN 428 HB3 -0.03 0.06 -0.08 -0.04 2.79 2.69 2jwoA1 ASN 428 HD21 -0.03 0.05 0.12 -0.04 7.03 7.13 2jwoA1 ASN 428 HD22 -0.04 -0.01 0.04 -0.04 7.74 7.69 2jwoA1 THR 429 H 0.04 0.47 -0.38 -0.55 8.28 7.86 2jwoA1 THR 429 HA 0.02 0.15 0.64 -0.75 4.39 4.44 2jwoA1 THR 429 HB 0.01 0.03 -0.22 -0.04 4.32 4.11 2jwoA1 THR 429 HG23 0.06 0.01 -0.06 -0.04 1.22 1.20 2jwoA1 TRP 430 H 0.21 0.13 0.08 -0.55 7.97 7.84 2jwoA1 TRP 430 HA 0.03 0.11 0.75 -0.75 4.62 4.76 2jwoA1 TRP 430 HB2 0.15 -0.18 -0.22 -0.04 3.23 2.94 2jwoA1 TRP 430 HB3 0.22 -0.03 -0.29 -0.04 3.23 3.09 2jwoA1 TRP 430 HD1 0.03 0.01 0.01 -0.04 7.22 7.23 2jwoA1 TRP 430 HE1 -0.02 -0.11 0.01 -0.04 10.20 10.03 2jwoA1 TRP 430 HE3 0.43 0.08 -0.52 -0.04 7.59 7.53 2jwoA1 TRP 430 HZ2 0.12 -0.19 -0.11 -0.04 7.44 7.22 2jwoA1 TRP 430 HZ3 0.24 0.06 -0.77 -0.04 7.13 6.62 2jwoA1 TRP 430 HH2 0.14 -0.05 -0.55 -0.04 7.19 6.68 2jwoA1 VAL 431 H -1.91 0.13 0.12 -0.55 8.24 6.03 2jwoA1 VAL 431 HA -0.21 0.19 0.55 -0.75 4.13 3.91 2jwoA1 VAL 431 HB -0.24 0.09 -0.03 -0.04 2.12 1.90 2jwoA1 VAL 431 HG13 -0.10 0.03 -0.34 -0.04 0.97 0.51 2jwoA1 VAL 431 HG23 -0.39 -0.03 -0.23 -0.04 0.95 0.25 2jwoA1 PRO 432 HA -0.10 -0.12 0.27 -0.51 4.44 3.98 2jwoA1 PRO 432 HB2 0.03 0.17 -0.17 -0.04 2.28 2.28 2jwoA1 PRO 432 HB3 0.17 -0.15 -0.65 -0.04 2.02 1.34 2jwoA1 PRO 432 HG2 -0.05 0.02 0.10 -0.04 2.03 2.06 2jwoA1 PRO 432 HG3 0.05 0.32 0.15 -0.04 2.03 2.51 2jwoA1 PRO 432 HD2 -0.13 0.12 0.15 -0.04 3.68 3.77 2jwoA1 PRO 432 HD3 0.04 0.13 0.15 -0.04 3.65 3.93 2jwoA1 PHE 433 H -0.26 0.06 0.23 -0.55 8.34 7.81 2jwoA1 PHE 433 HA -0.29 0.19 0.55 -0.75 4.62 4.32 2jwoA1 PHE 433 HB2 -0.52 0.08 0.08 -0.04 3.15 2.75 2jwoA1 PHE 433 HB3 -0.79 -0.14 0.09 -0.04 3.06 2.17 2jwoA1 PHE 433 HD2 -0.30 -0.01 -0.05 -0.04 7.28 6.87 2jwoA1 PHE 433 HE2 -0.09 0.00 -0.01 -0.04 7.38 7.25 2jwoA1 PHE 433 HZ -0.07 0.01 -0.00 -0.04 7.32 7.22 2jwoA1 TYR 434 H -0.25 -0.07 0.07 -0.55 8.29 7.49 2jwoA1 TYR 434 HA -0.03 0.03 0.47 -0.75 4.56 4.28 2jwoA1 TYR 434 HB2 0.11 0.01 0.08 -0.04 3.06 3.22 2jwoA1 TYR 434 HB3 0.07 -0.00 0.10 -0.04 2.98 3.11 2jwoA1 TYR 434 HD2 0.19 0.07 0.10 -0.04 7.15 7.47 2jwoA1 TYR 434 HE2 0.26 -0.03 0.04 -0.04 6.85 7.08 2jwoA1 SER 435 H 0.08 0.06 0.19 -0.55 8.46 8.25 2jwoA1 SER 435 HA -0.00 0.23 0.49 -0.75 4.49 4.45 2jwoA1 SER 435 HB2 0.02 -0.11 0.16 -0.04 3.95 3.98 2jwoA1 SER 435 HB3 0.01 0.06 0.03 -0.04 3.93 3.98 2jwoA1 THR 436 H 0.10 -0.07 -0.10 -0.55 8.28 7.67 2jwoA1 THR 436 HA 0.05 0.19 0.55 -0.75 4.39 4.42 2jwoA1 THR 436 HB 0.04 -0.02 0.05 -0.04 4.32 4.35 2jwoA1 THR 436 HG23 0.06 -0.01 -0.09 -0.04 1.22 1.13 2jwoA1 GLU 437 H 0.15 0.05 -0.64 -0.55 8.60 7.61 2jwoA1 GLU 437 HA 0.12 0.16 0.72 -0.75 4.29 4.53 2jwoA1 GLU 437 HB2 0.33 0.03 -0.02 -0.04 2.09 2.39 2jwoA1 GLU 437 HB3 0.30 -0.07 0.09 -0.04 1.99 2.27 2jwoA1 GLU 437 HG2 0.15 -0.12 -0.17 -0.04 2.34 2.16 2jwoA1 GLU 437 HG3 0.32 -0.12 0.07 -0.04 2.34 2.57 2jwoA1 LEU 438 H 0.15 -0.02 0.15 -0.55 8.37 8.10 2jwoA1 LEU 438 HA 0.09 0.29 0.85 -0.75 4.35 4.82 2jwoA1 LEU 438 HB2 0.09 -0.06 0.08 -0.04 1.64 1.72 2jwoA1 LEU 438 HB3 0.10 0.03 -0.05 -0.04 1.64 1.69 2jwoA1 LEU 438 HG 0.06 0.01 -0.04 -0.04 1.64 1.63 2jwoA1 LEU 438 HD13 0.06 0.01 0.03 -0.04 0.93 0.99 2jwoA1 LEU 438 HD23 0.06 0.01 -0.26 -0.04 0.89 0.65 2jwoA1 ASN 439 H 0.21 -0.06 0.12 -0.55 8.53 8.26 2jwoA1 ASN 439 HA 0.40 0.10 0.40 -0.75 4.76 4.90 2jwoA1 ASN 439 HB2 0.18 -0.01 -0.52 -0.04 2.88 2.48 2jwoA1 ASN 439 HB3 0.27 0.02 0.08 -0.04 2.79 3.12 2jwoA1 ASN 439 HD21 0.13 -0.02 -0.04 -0.04 7.03 7.06 2jwoA1 ASN 439 HD22 0.13 -0.00 0.02 -0.04 7.74 7.85 2jwoA1 LYS 440 H 0.44 0.08 0.09 -0.55 8.42 8.48 2jwoA1 LYS 440 HA -0.33 0.21 0.67 -0.75 4.32 4.11 2jwoA1 LYS 440 HB2 -0.16 0.05 0.00 -0.04 1.87 1.73 2jwoA1 LYS 440 HB3 0.04 0.15 -0.22 -0.04 1.79 1.72 2jwoA1 LYS 440 HG2 0.14 -0.32 0.07 -0.04 1.46 1.30 2jwoA1 LYS 440 HG3 0.04 0.00 -0.16 -0.04 1.46 1.30 2jwoA1 LYS 440 HD2 0.01 0.06 -0.05 -0.04 1.69 1.67 2jwoA1 LYS 440 HD3 0.06 0.04 -0.04 -0.04 1.68 1.70 2jwoA1 LYS 440 HE2 0.05 -0.10 0.01 -0.04 2.99 2.91 2jwoA1 LYS 440 HE3 0.00 0.04 -0.05 -0.04 2.99 2.95 2jwoA1 PRO 441 HA 0.44 -0.01 0.47 -0.51 4.44 4.84 2jwoA1 PRO 441 HB2 -0.07 -0.05 -0.02 -0.04 2.28 2.11 2jwoA1 PRO 441 HB3 -0.57 0.02 0.08 -0.04 2.02 1.50 2jwoA1 PRO 441 HG2 -0.57 0.04 0.14 -0.04 2.03 1.59 2jwoA1 PRO 441 HG3 -1.18 0.09 0.03 -0.04 2.03 0.93 2jwoA1 PRO 441 HD2 -0.96 0.13 0.18 -0.04 3.68 3.00 2jwoA1 PRO 441 HD3 -1.96 0.17 0.07 -0.04 3.65 1.89 2jwoA1 ALA 442 H 0.15 0.06 0.18 -0.55 8.40 8.24 2jwoA1 ALA 442 HA -0.19 0.13 0.40 -0.75 4.34 3.93 2jwoA1 ALA 442 HB3 -0.44 -0.00 0.17 -0.04 1.41 1.10 2jwoA1 MET 443 H -0.56 0.43 0.29 -0.55 8.47 8.08 2jwoA1 MET 443 HA -0.12 -0.08 0.16 -0.75 4.52 3.73 2jwoA1 MET 443 HB2 -1.44 0.05 0.08 -0.04 2.15 0.80 2jwoA1 MET 443 HB3 -0.38 0.03 -0.08 -0.04 2.03 1.56 2jwoA1 MET 443 HG2 0.49 0.01 -0.17 -0.04 2.63 2.92 2jwoA1 MET 443 HG3 0.10 0.04 -0.11 -0.04 2.56 2.54 2jwoA1 MET 443 HE3 0.08 -0.01 -0.25 -0.04 2.10 1.88 2jwoA1 ILE 444 H -0.00 0.60 0.32 -0.55 8.25 8.62 2jwoA1 ILE 444 HA -0.28 0.20 0.85 -0.75 4.18 4.19 2jwoA1 ILE 444 HB -1.07 0.04 -0.07 -0.04 1.89 0.74 2jwoA1 ILE 444 HG12 -0.05 -0.02 -0.15 -0.04 1.49 1.23 2jwoA1 ILE 444 HG13 -0.19 -0.12 0.14 -0.04 1.21 1.00 2jwoA1 ILE 444 HG23 -0.18 0.04 -0.24 -0.04 0.93 0.51 2jwoA1 ILE 444 HD13 0.13 -0.02 -0.15 -0.04 0.88 0.80 2jwoA1 TYR 445 H -0.97 0.19 0.13 -0.55 8.29 7.08 2jwoA1 TYR 445 HA -1.25 0.38 1.01 -0.75 4.56 3.94 2jwoA1 TYR 445 HB2 -1.18 0.05 -0.01 -0.04 3.06 1.88 2jwoA1 TYR 445 HB3 -2.29 -0.05 -0.02 -0.04 2.98 0.57 2jwoA1 TYR 445 HD2 -0.45 0.09 -0.14 -0.04 7.15 6.61 2jwoA1 TYR 445 HE2 -0.17 0.03 -0.02 -0.04 6.85 6.64 2jwoA1 CYS 446 H -0.49 0.47 0.33 -0.55 8.50 8.26 2jwoA1 CYS 446 HA -0.23 0.14 0.57 -0.75 4.58 4.31 2jwoA1 CYS 446 HB2 -0.32 0.01 0.11 -0.04 2.97 2.73 2jwoA1 CYS 446 HB3 0.07 -0.12 0.21 -0.04 2.97 3.08 2jwoA1 SER 447 H 0.06 0.19 0.17 -0.55 8.46 8.34 2jwoA1 SER 447 HA 0.08 0.19 0.77 -0.75 4.49 4.77 2jwoA1 SER 447 HB2 -0.02 0.06 -0.06 -0.04 3.95 3.89 2jwoA1 SER 447 HB3 -0.32 0.11 0.11 -0.04 3.93 3.79 2jwoA1 HIS 448 H 0.23 0.07 -0.26 -0.55 8.41 7.90 2jwoA1 HIS 448 HA 0.08 0.20 0.85 -0.75 4.63 5.01 2jwoA1 HIS 448 HB2 0.13 0.04 0.00 -0.04 3.26 3.40 2jwoA1 HIS 448 HB3 -0.16 -0.06 0.14 -0.04 3.20 3.08 2jwoA1 HIS 448 HD2 -0.15 0.16 0.03 -0.04 6.97 6.97 2jwoA1 HIS 448 HE1 -0.06 0.00 -0.05 -0.04 7.75 7.59 2jwoA1 GLY 449 H -0.02 0.23 -0.02 -0.55 8.43 8.07 2jwoA1 GLY 449 HA2 0.01 0.03 0.33 -0.51 4.01 3.88 2jwoA1 GLY 449 HA3 0.06 0.03 0.40 -0.51 4.01 3.99 2jwoA1 ASP 450 H -0.01 0.24 0.25 -0.55 8.40 8.33 2jwoA1 ASP 450 HA 0.03 0.10 0.61 -0.75 4.63 4.61 2jwoA1 ASP 450 HB2 -0.02 -0.04 0.12 -0.04 2.71 2.73 2jwoA1 ASP 450 HB3 -0.04 -0.02 0.18 -0.04 2.70 2.79 2jwoA1 GLY 451 H 0.05 0.24 -0.01 -0.55 8.43 8.17 2jwoA1 GLY 451 HA2 0.13 -0.12 0.24 -0.51 4.01 3.75 2jwoA1 GLY 451 HA3 0.05 0.11 0.29 -0.51 4.01 3.94 2jwoA1 HIS 452 H 0.11 -0.00 0.30 -0.55 8.41 8.27 2jwoA1 HIS 452 HA 0.04 0.21 0.87 -0.75 4.63 5.00 2jwoA1 HIS 452 HB2 0.07 -0.01 0.13 -0.04 3.26 3.41 2jwoA1 HIS 452 HB3 0.05 0.09 -0.10 -0.04 3.20 3.20 2jwoA1 HIS 452 HD2 0.04 0.13 -0.07 -0.04 6.97 7.03 2jwoA1 HIS 452 HE1 0.38 -0.12 0.01 -0.04 7.75 7.98 2jwoA1 TRP 453 H 0.29 0.17 0.18 -0.55 7.97 8.07 2jwoA1 TRP 453 HA -0.11 0.39 0.97 -0.75 4.62 5.11 2jwoA1 TRP 453 HB2 0.03 -0.02 0.14 -0.04 3.23 3.33 2jwoA1 TRP 453 HB3 0.10 -0.04 -0.05 -0.04 3.23 3.20 2jwoA1 TRP 453 HD1 0.01 -0.00 -0.10 -0.04 7.22 7.09 2jwoA1 TRP 453 HE1 -0.02 0.02 -0.10 -0.04 10.20 10.06 2jwoA1 TRP 453 HE3 -0.07 -0.10 -0.34 -0.04 7.59 7.05 2jwoA1 TRP 453 HZ2 -0.05 0.02 -0.08 -0.04 7.44 7.28 2jwoA1 TRP 453 HZ3 -0.11 0.33 -0.49 -0.04 7.13 6.82 2jwoA1 TRP 453 HH2 0.01 0.04 -0.08 -0.04 7.19 7.12 2jwoA1 VAL 454 H -0.02 0.62 0.37 -0.55 8.24 8.66 2jwoA1 VAL 454 HA -0.17 0.05 0.79 -0.75 4.13 4.04 2jwoA1 VAL 454 HB -0.01 -0.05 0.09 -0.04 2.12 2.12 2jwoA1 VAL 454 HG13 0.08 0.03 -0.17 -0.04 0.97 0.87 2jwoA1 VAL 454 HG23 -0.16 0.02 -0.03 -0.04 0.95 0.74 2jwoA1 HIS 455 H -0.54 0.06 0.17 -0.55 8.41 7.55 2jwoA1 HIS 455 HA -0.05 0.09 0.27 -0.75 4.63 4.20 2jwoA1 HIS 455 HB2 0.06 -0.04 0.04 -0.04 3.26 3.29 2jwoA1 HIS 455 HB3 0.07 -0.09 0.07 -0.04 3.20 3.21 2jwoA1 HIS 455 HD2 -0.28 0.02 -0.01 -0.04 6.97 6.66 2jwoA1 HIS 455 HE1 0.03 0.28 0.09 -0.04 7.75 8.10 2jwoA1 ALA 456 H 0.21 0.08 0.07 -0.55 8.40 8.20 2jwoA1 ALA 456 HA 0.12 0.26 0.67 -0.75 4.34 4.64 2jwoA1 ALA 456 HB3 0.11 0.04 0.03 -0.04 1.41 1.55 2jwoA1 GLN 457 H 0.41 0.09 0.09 -0.55 8.47 8.51 2jwoA1 GLN 457 HA 0.19 0.10 0.36 -0.75 4.36 4.26 2jwoA1 GLN 457 HB2 0.30 0.01 0.11 -0.04 2.15 2.52 2jwoA1 GLN 457 HB3 0.23 -0.05 0.05 -0.04 2.02 2.21 2jwoA1 GLN 457 HG2 -0.18 0.04 -0.01 -0.04 2.40 2.21 2jwoA1 GLN 457 HG3 0.00 0.03 -0.08 -0.04 2.39 2.30 2jwoA1 GLN 457 HE21 0.25 0.05 0.02 -0.04 6.97 7.25 2jwoA1 GLN 457 HE22 -0.04 -0.03 0.00 -0.04 7.69 7.59 2jwoA1 CYS 458 H 0.20 -0.05 -0.68 -0.55 8.50 7.43 2jwoA1 CYS 458 HA 0.10 0.08 0.31 -0.75 4.58 4.32 2jwoA1 CYS 458 HB2 0.20 -0.02 -0.19 -0.04 2.97 2.93 2jwoA1 CYS 458 HB3 0.14 0.08 -0.12 -0.04 2.97 3.03 2jwoA1 MET 459 H 0.11 0.43 -0.63 -0.55 8.47 7.83 2jwoA1 MET 459 HA 0.05 0.17 0.71 -0.75 4.52 4.70 2jwoA1 MET 459 HB2 0.07 0.10 0.02 -0.04 2.15 2.29 2jwoA1 MET 459 HB3 0.04 -0.01 0.10 -0.04 2.03 2.12 2jwoA1 MET 459 HG2 0.08 -0.08 -0.27 -0.04 2.63 2.33 2jwoA1 MET 459 HG3 0.06 -0.08 -0.03 -0.04 2.56 2.47 2jwoA1 MET 459 HE3 0.06 -0.02 -0.13 -0.04 2.10 1.96 2jwoA1 ASP 460 H 0.06 0.40 -0.40 -0.55 8.40 7.92 2jwoA1 ASP 460 HA 0.05 0.02 0.32 -0.75 4.63 4.26 2jwoA1 ASP 460 HB2 0.03 0.05 -0.60 -0.04 2.71 2.15 2jwoA1 ASP 460 HB3 0.03 -0.03 0.22 -0.04 2.70 2.88 2jwoA1 LEU 461 H 0.11 0.02 -0.16 -0.55 8.37 7.79 2jwoA1 LEU 461 HA 0.05 0.21 0.69 -0.75 4.35 4.55 2jwoA1 LEU 461 HB2 0.12 0.18 -0.20 -0.04 1.64 1.69 2jwoA1 LEU 461 HB3 0.12 -0.04 -0.21 -0.04 1.64 1.47 2jwoA1 LEU 461 HG 0.04 0.14 -0.09 -0.04 1.64 1.68 2jwoA1 LEU 461 HD13 0.08 0.03 -0.06 -0.04 0.93 0.94 2jwoA1 LEU 461 HD23 0.01 -0.04 -0.01 -0.04 0.89 0.80 2jwoA1 GLU 462 H 0.06 0.15 0.11 -0.55 8.60 8.38 2jwoA1 GLU 462 HA 0.11 0.21 0.73 -0.75 4.29 4.59 2jwoA1 GLU 462 HB2 0.04 -0.07 0.14 -0.04 2.09 2.16 2jwoA1 GLU 462 HB3 0.05 -0.07 0.10 -0.04 1.99 2.03 2jwoA1 GLU 462 HG2 0.06 0.11 -0.13 -0.04 2.34 2.34 2jwoA1 GLU 462 HG3 0.03 0.07 -0.00 -0.04 2.34 2.40 2jwoA1 GLU 463 H 0.14 0.24 0.15 -0.55 8.60 8.59 2jwoA1 GLU 463 HA 0.24 0.08 0.38 -0.75 4.29 4.24 2jwoA1 GLU 463 HB2 0.17 0.08 0.15 -0.04 2.09 2.45 2jwoA1 GLU 463 HB3 0.09 0.02 0.13 -0.04 1.99 2.18 2jwoA1 GLU 463 HG2 0.33 -0.01 0.12 -0.04 2.34 2.74 2jwoA1 GLU 463 HG3 0.17 -0.02 0.11 -0.04 2.34 2.56 2jwoA1 ARG 464 H 0.07 0.09 -0.12 -0.55 8.46 7.94 2jwoA1 ARG 464 HA 0.06 0.12 0.41 -0.75 4.34 4.18 2jwoA1 ARG 464 HB2 0.04 -0.01 0.14 -0.04 1.90 2.03 2jwoA1 ARG 464 HB3 0.04 0.03 0.05 -0.04 1.80 1.87 2jwoA1 ARG 464 HG2 0.04 0.06 0.01 -0.04 1.67 1.73 2jwoA1 ARG 464 HG3 0.05 0.01 0.03 -0.04 1.67 1.72 2jwoA1 ARG 464 HD2 0.03 -0.09 0.03 -0.04 3.22 3.15 2jwoA1 ARG 464 HD3 0.03 0.06 0.01 -0.04 3.22 3.28 2jwoA1 THR 465 H 0.04 0.06 -0.15 -0.55 8.28 7.68 2jwoA1 THR 465 HA -0.02 0.06 0.33 -0.75 4.39 4.00 2jwoA1 THR 465 HB 0.01 0.06 0.09 -0.04 4.32 4.43 2jwoA1 THR 465 HG23 -0.11 0.02 -0.02 -0.04 1.22 1.07 2jwoA1 LEU 466 H 0.07 0.28 -0.52 -0.55 8.37 7.65 2jwoA1 LEU 466 HA 0.14 0.04 0.34 -0.75 4.35 4.12 2jwoA1 LEU 466 HB2 0.07 0.06 0.09 -0.04 1.64 1.81 2jwoA1 LEU 466 HB3 0.00 0.06 0.04 -0.04 1.64 1.71 2jwoA1 LEU 466 HG 0.12 -0.01 -0.01 -0.04 1.64 1.69 2jwoA1 LEU 466 HD13 -0.21 0.00 0.00 -0.04 0.93 0.68 2jwoA1 LEU 466 HD23 -0.01 0.03 -0.05 -0.04 0.89 0.82 2jwoA1 ILE 467 H 0.07 0.38 -0.14 -0.55 8.25 8.02 2jwoA1 ILE 467 HA 0.05 0.05 0.42 -0.75 4.18 3.93 2jwoA1 ILE 467 HB 0.06 0.05 0.27 -0.04 1.89 2.23 2jwoA1 ILE 467 HG12 0.03 0.03 -0.01 -0.04 1.49 1.50 2jwoA1 ILE 467 HG13 0.03 0.00 0.05 -0.04 1.21 1.25 2jwoA1 ILE 467 HG23 0.06 -0.01 -0.09 -0.04 0.93 0.85 2jwoA1 ILE 467 HD13 0.04 -0.03 0.00 -0.04 0.88 0.84 2jwoA1 HIS 468 H 0.15 0.57 -0.04 -0.55 8.41 8.55 2jwoA1 HIS 468 HA 0.01 0.03 0.34 -0.75 4.63 4.26 2jwoA1 HIS 468 HB2 0.01 -0.05 0.04 -0.04 3.26 3.22 2jwoA1 HIS 468 HB3 -0.00 0.06 0.16 -0.04 3.20 3.38 2jwoA1 HIS 468 HD2 -0.00 -0.03 -0.02 -0.04 6.97 6.87 2jwoA1 HIS 468 HE1 -0.01 0.01 -0.06 -0.04 7.75 7.65 2jwoA1 LEU 469 H 0.18 0.71 -0.12 -0.55 8.37 8.59 2jwoA1 LEU 469 HA 0.19 -0.01 0.32 -0.75 4.35 4.09 2jwoA1 LEU 469 HB2 0.10 0.22 0.16 -0.04 1.64 2.07 2jwoA1 LEU 469 HB3 0.36 -0.02 -0.01 -0.04 1.64 1.93 2jwoA1 LEU 469 HG -0.10 -0.04 -0.01 -0.04 1.64 1.44 2jwoA1 LEU 469 HD13 -0.85 -0.03 -0.05 -0.04 0.93 -0.05 2jwoA1 LEU 469 HD23 -0.19 -0.02 -0.08 -0.04 0.89 0.57 2jwoA1 SER 470 H 0.11 0.29 -0.90 -0.55 8.46 7.41 2jwoA1 SER 470 HA 0.10 0.04 0.58 -0.75 4.49 4.46 2jwoA1 SER 470 HB2 0.06 0.18 0.28 -0.04 3.95 4.43 2jwoA1 SER 470 HB3 0.04 -0.08 0.12 -0.04 3.93 3.96 2jwoA1 GLU 471 H 0.04 0.46 -0.49 -0.55 8.60 8.05 2jwoA1 GLU 471 HA -0.01 0.00 0.41 -0.75 4.29 3.94 2jwoA1 GLU 471 HB2 -0.12 0.12 0.18 -0.04 2.09 2.23 2jwoA1 GLU 471 HB3 -0.05 -0.01 -0.01 -0.04 1.99 1.87 2jwoA1 GLU 471 HG2 -0.04 -0.02 0.12 -0.04 2.34 2.36 2jwoA1 GLU 471 HG3 -0.11 -0.05 0.04 -0.04 2.34 2.18 2jwoA1 GLY 472 H 0.05 0.22 -0.51 -0.55 8.43 7.65 2jwoA1 GLY 472 HA2 0.04 0.02 0.25 -0.51 4.01 3.81 2jwoA1 GLY 472 HA3 0.02 0.14 0.84 -0.51 4.01 4.49 2jwoA1 SER 473 H 0.01 0.18 -0.08 -0.55 8.46 8.02 2jwoA1 SER 473 HA 0.03 0.06 0.53 -0.75 4.49 4.34 2jwoA1 SER 473 HB2 0.01 -0.01 0.05 -0.04 3.95 3.97 2jwoA1 SER 473 HB3 0.01 0.01 0.09 -0.04 3.93 3.99 2jwoA1 ASN 474 H 0.05 0.28 0.17 -0.55 8.53 8.49 2jwoA1 ASN 474 HA 0.03 0.01 0.50 -0.75 4.76 4.54 2jwoA1 ASN 474 HB2 0.07 -0.03 -0.65 -0.04 2.88 2.23 2jwoA1 ASN 474 HB3 0.06 -0.00 -0.04 -0.04 2.79 2.77 2jwoA1 ASN 474 HD21 0.05 0.40 0.11 -0.04 7.03 7.55 2jwoA1 ASN 474 HD22 0.18 -0.10 0.00 -0.04 7.74 7.78 2jwoA1 LYS 475 H -0.01 0.13 0.06 -0.55 8.42 8.04 2jwoA1 LYS 475 HA -0.18 0.06 0.44 -0.75 4.32 3.89 2jwoA1 LYS 475 HB2 0.02 -0.03 0.21 -0.04 1.87 2.03 2jwoA1 LYS 475 HB3 -0.03 0.04 0.11 -0.04 1.79 1.87 2jwoA1 LYS 475 HG2 -0.01 -0.04 0.03 -0.04 1.46 1.40 2jwoA1 LYS 475 HG3 0.05 -0.00 0.06 -0.04 1.46 1.52 2jwoA1 LYS 475 HD2 0.19 0.02 0.03 -0.04 1.69 1.89 2jwoA1 LYS 475 HD3 0.02 0.02 0.03 -0.04 1.68 1.71 2jwoA1 LYS 475 HE2 0.08 -0.01 0.02 -0.04 2.99 3.04 2jwoA1 LYS 475 HE3 0.08 0.01 0.02 -0.04 2.99 3.06 2jwoA1 TYR 476 H -0.19 0.38 0.42 -0.55 8.29 8.36 2jwoA1 TYR 476 HA -0.27 0.00 0.46 -0.75 4.56 4.00 2jwoA1 TYR 476 HB2 -0.39 0.14 0.18 -0.04 3.06 2.95 2jwoA1 TYR 476 HB3 -0.91 0.09 0.14 -0.04 2.98 2.26 2jwoA1 TYR 476 HD2 -0.26 0.05 -0.25 -0.04 7.15 6.65 2jwoA1 TYR 476 HE2 -0.12 -0.01 -0.15 -0.04 6.85 6.53 2jwoA1 TYR 477 H -0.27 0.20 0.17 -0.55 8.29 7.84 2jwoA1 TYR 477 HA 0.04 -0.08 0.86 -0.75 4.56 4.64 2jwoA1 TYR 477 HB2 -0.05 0.01 0.09 -0.04 3.06 3.06 2jwoA1 TYR 477 HB3 0.05 0.05 -0.13 -0.04 2.98 2.91 2jwoA1 TYR 477 HD2 0.03 -0.11 -0.01 -0.04 7.15 7.02 2jwoA1 TYR 477 HE2 0.01 -0.00 -0.18 -0.04 6.85 6.64 2jwoA1 CYS 478 H 0.21 0.01 0.04 -0.55 8.50 8.21 2jwoA1 CYS 478 HA 0.10 0.14 0.26 -0.75 4.58 4.32 2jwoA1 CYS 478 HB2 0.04 0.03 0.12 -0.04 2.97 3.12 2jwoA1 CYS 478 HB3 0.02 0.04 0.08 -0.04 2.97 3.08 2jwoA1 ASN 479 H 0.04 0.12 0.13 -0.55 8.53 8.27 2jwoA1 ASN 479 HA 0.01 0.24 0.66 -0.75 4.76 4.92 2jwoA1 ASN 479 HB2 0.03 0.04 0.08 -0.04 2.88 2.99 2jwoA1 ASN 479 HB3 0.00 -0.04 0.08 -0.04 2.79 2.80 2jwoA1 ASN 479 HD21 0.02 0.05 0.04 -0.04 7.03 7.10 2jwoA1 ASN 479 HD22 0.01 0.02 0.02 -0.04 7.74 7.75 2jwoA1 GLU 480 H -0.09 0.06 0.03 -0.55 8.60 8.06 2jwoA1 GLU 480 HA -0.16 0.15 0.46 -0.75 4.29 4.00 2jwoA1 GLU 480 HB2 -0.18 -0.03 0.12 -0.04 2.09 1.95 2jwoA1 GLU 480 HB3 -0.71 0.03 -0.00 -0.04 1.99 1.27 2jwoA1 GLU 480 HG2 -0.31 0.03 0.09 -0.04 2.34 2.11 2jwoA1 GLU 480 HG3 -0.16 0.04 0.11 -0.04 2.34 2.29 2jwoA1 HIS 481 H -0.05 0.07 -0.90 -0.55 8.41 6.98 2jwoA1 HIS 481 HA -0.17 0.21 0.71 -0.75 4.63 4.62 2jwoA1 HIS 481 HB2 0.08 -0.12 -0.09 -0.04 3.26 3.09 2jwoA1 HIS 481 HB3 -0.15 0.03 0.11 -0.04 3.20 3.15 2jwoA1 HIS 481 HD2 -0.35 0.06 0.02 -0.04 6.97 6.67 2jwoA1 HIS 481 HE1 -0.31 0.04 -0.02 -0.04 7.75 7.41 2jwoA1 VAL 482 H -0.01 0.22 -0.26 -0.55 8.24 7.64 2jwoA1 VAL 482 HA -0.04 0.17 0.67 -0.75 4.13 4.17 2jwoA1 VAL 482 HB 0.03 0.26 0.08 -0.04 2.12 2.45 2jwoA1 VAL 482 HG13 -0.01 -0.05 0.00 -0.04 0.97 0.87 2jwoA1 VAL 482 HG23 -0.01 -0.00 0.04 -0.04 0.95 0.94 2jwoA1 GLN 483 H -0.02 0.03 -0.19 -0.55 8.47 7.74 2jwoA1 GLN 483 HA -0.03 0.21 0.58 -0.75 4.36 4.37 2jwoA1 GLN 483 HB2 -0.02 -0.05 -0.11 -0.04 2.15 1.93 2jwoA1 GLN 483 HB3 -0.02 -0.04 0.14 -0.04 2.02 2.06 2jwoA1 GLN 483 HG2 -0.03 0.31 -0.07 -0.04 2.40 2.57 2jwoA1 GLN 483 HG3 -0.02 -0.05 -0.06 -0.04 2.39 2.23 2jwoA1 GLN 483 HE21 -0.02 -0.02 0.00 -0.04 6.97 6.90 2jwoA1 GLN 483 HE22 -0.02 -0.02 -0.00 -0.04 7.69 7.61 2jwoA1 ILE 484 H -0.00 0.14 -0.19 -0.55 8.25 7.65 2jwoA1 ILE 484 HA -0.01 0.01 0.34 -0.75 4.18 3.76 2jwoA1 ILE 484 HB -0.00 0.02 0.05 -0.04 1.89 1.92 2jwoA1 ILE 484 HG12 0.02 0.03 -0.24 -0.04 1.49 1.25 2jwoA1 ILE 484 HG13 -0.00 -0.01 -0.04 -0.04 1.21 1.11 2jwoA1 ILE 484 HG23 0.07 -0.00 -0.02 -0.04 0.93 0.93 2jwoA1 ILE 484 HD13 0.01 0.00 -0.03 -0.04 0.88 0.82 2jwoA1 ALA 485 H -0.01 0.02 0.03 -0.55 8.40 7.90 2jwoA1 ALA 485 HA -0.00 0.14 0.54 -0.75 4.34 4.26 2jwoA1 ALA 485 HB3 -0.01 0.03 -0.04 -0.04 1.41 1.35 2jwoA1 ARG 486 H -0.01 0.09 0.16 -0.55 8.46 8.15 2jwoA1 ARG 486 HA -0.00 0.21 0.74 -0.75 4.34 4.53 2jwoA1 ARG 486 HB2 -0.01 -0.05 0.17 -0.04 1.90 1.98 2jwoA1 ARG 486 HB3 -0.01 0.03 -0.01 -0.04 1.80 1.77 2jwoA1 ARG 486 HG2 -0.00 0.07 0.00 -0.04 1.67 1.70 2jwoA1 ARG 486 HG3 -0.00 -0.00 -0.01 -0.04 1.67 1.61 2jwoA1 ARG 486 HD2 -0.00 -0.00 -0.00 -0.04 3.22 3.17 2jwoA1 ARG 486 HD3 -0.00 0.02 0.01 -0.04 3.22 3.20 2jwoA1 ALA 487 H -0.01 -0.02 0.06 -0.55 8.40 7.88 2jwoA1 ALA 487 HA -0.01 0.19 0.34 -0.75 4.34 4.11 2jwoA1 ALA 487 HB3 -0.01 0.04 -0.06 -0.04 1.41 1.33