============================================================================= 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 58.263 -17.412 -1.464 -99.200 -91.000 TYR 10 0.840 59.124 -6.287 -1.309 -99.200 -91.000 TRP 11 1.040 65.465 -10.525 -5.372 -99.200 -91.000 TRP6 11 1.020 67.292 -9.342 -4.377 -99.200 -91.000 TRP 25 1.040 69.977 -5.482 -1.829 -99.200 -91.000 TRP6 25 1.020 69.910 -7.145 -0.133 -99.200 -91.000 PHE 28 1.000 75.279 -0.335 4.842 -99.200 -91.000 TYR 29 0.840 68.667 -1.930 4.905 -99.200 -91.000 TYR 40 0.840 52.133 2.970 3.801 -99.200 -91.000 HIS 43 0.900 51.068 10.985 -3.313 -99.200 -91.000 HIS 47 0.900 54.877 3.467 -3.907 -99.200 -91.000 TRP 48 1.040 54.252 -2.998 0.465 -99.200 -91.000 TRP6 48 1.020 55.041 -3.147 2.724 -99.200 -91.000 HIS 50 0.900 64.020 -2.166 -3.697 -99.200 -91.000 HIS 63 0.900 61.878 9.233 13.723 -99.200 -91.000 TYR 71 0.840 60.548 7.883 3.992 -99.200 -91.000 TYR 72 0.840 54.436 11.985 1.924 -99.200 -91.000 HIS 76 0.900 54.161 8.573 -5.170 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jwoA5 GLY 406 HA2 0.01 -0.08 0.15 -0.51 4.01 3.58 2jwoA5 GLY 406 HA3 0.01 0.00 0.18 -0.51 4.01 3.69 2jwoA5 PRO 407 HA 0.00 0.03 0.45 -0.51 4.44 4.41 2jwoA5 PRO 407 HB2 -0.00 0.04 -0.13 -0.04 2.28 2.15 2jwoA5 PRO 407 HB3 -0.00 -0.02 0.06 -0.04 2.02 2.02 2jwoA5 PRO 407 HG2 -0.01 0.13 0.00 -0.04 2.03 2.11 2jwoA5 PRO 407 HG3 -0.00 -0.02 0.03 -0.04 2.03 2.00 2jwoA5 PRO 407 HD2 0.00 0.13 0.18 -0.04 3.68 3.95 2jwoA5 PRO 407 HD3 0.01 0.07 0.14 -0.04 3.65 3.83 2jwoA5 LEU 408 H -0.00 0.06 0.12 -0.55 8.37 8.01 2jwoA5 LEU 408 HA -0.00 0.06 0.41 -0.75 4.35 4.06 2jwoA5 LEU 408 HB2 -0.00 -0.05 0.23 -0.04 1.64 1.78 2jwoA5 LEU 408 HB3 -0.00 -0.02 0.14 -0.04 1.64 1.72 2jwoA5 LEU 408 HG -0.00 0.04 0.05 -0.04 1.64 1.69 2jwoA5 LEU 408 HD13 -0.00 0.01 0.05 -0.04 0.93 0.95 2jwoA5 LEU 408 HD23 -0.00 -0.01 0.03 -0.04 0.89 0.86 2jwoA5 GLY 409 H -0.01 0.30 0.30 -0.55 8.43 8.48 2jwoA5 GLY 409 HA2 -0.02 -0.04 0.28 -0.51 4.01 3.72 2jwoA5 GLY 409 HA3 -0.01 0.14 0.79 -0.51 4.01 4.42 2jwoA5 SER 410 H -0.03 0.08 -0.04 -0.55 8.46 7.92 2jwoA5 SER 410 HA -0.04 0.14 0.49 -0.75 4.49 4.33 2jwoA5 SER 410 HB2 -0.04 -0.10 -0.26 -0.04 3.95 3.51 2jwoA5 SER 410 HB3 -0.08 -0.05 0.03 -0.04 3.93 3.79 2jwoA5 PRO 411 HA -0.05 0.05 0.49 -0.51 4.44 4.41 2jwoA5 PRO 411 HB2 0.28 0.02 -0.04 -0.04 2.28 2.49 2jwoA5 PRO 411 HB3 0.07 0.02 0.07 -0.04 2.02 2.14 2jwoA5 PRO 411 HG2 0.04 0.02 0.09 -0.04 2.03 2.14 2jwoA5 PRO 411 HG3 0.04 0.05 0.03 -0.04 2.03 2.10 2jwoA5 PRO 411 HD2 -0.02 0.15 0.11 -0.04 3.68 3.87 2jwoA5 PRO 411 HD3 -0.01 0.11 -0.01 -0.04 3.65 3.71 2jwoA5 GLU 412 H -0.19 0.19 0.21 -0.55 8.60 8.26 2jwoA5 GLU 412 HA -0.09 0.14 0.86 -0.75 4.29 4.44 2jwoA5 GLU 412 HB2 -0.15 0.11 -0.15 -0.04 2.09 1.86 2jwoA5 GLU 412 HB3 -0.17 0.00 0.06 -0.04 1.99 1.84 2jwoA5 GLU 412 HG2 -0.25 -0.08 -0.05 -0.04 2.34 1.92 2jwoA5 GLU 412 HG3 -0.17 0.02 -0.10 -0.04 2.34 2.04 2jwoA5 PHE 413 H 0.02 0.10 0.07 -0.55 8.34 7.98 2jwoA5 PHE 413 HA -0.07 0.22 0.92 -0.75 4.62 4.94 2jwoA5 PHE 413 HB2 -0.12 -0.04 0.16 -0.04 3.15 3.11 2jwoA5 PHE 413 HB3 -0.04 0.02 0.03 -0.04 3.06 3.03 2jwoA5 PHE 413 HD2 -0.06 -0.02 -0.23 -0.04 7.28 6.93 2jwoA5 PHE 413 HE2 -0.04 -0.01 -0.10 -0.04 7.38 7.19 2jwoA5 PHE 413 HZ -0.03 -0.00 -0.05 -0.04 7.32 7.20 2jwoA5 GLY 414 H -0.05 0.21 0.22 -0.55 8.43 8.26 2jwoA5 GLY 414 HA2 -0.37 0.13 0.59 -0.51 4.01 3.85 2jwoA5 GLY 414 HA3 -0.21 0.05 0.31 -0.51 4.01 3.66 2jwoA5 TYR 415 H -0.93 0.19 0.08 -0.55 8.29 7.08 2jwoA5 TYR 415 HA -0.24 0.25 0.84 -0.75 4.56 4.66 2jwoA5 TYR 415 HB2 -0.42 0.04 0.11 -0.04 3.06 2.74 2jwoA5 TYR 415 HB3 -0.19 -0.08 0.24 -0.04 2.98 2.92 2jwoA5 TYR 415 HD2 -0.17 -0.00 -0.02 -0.04 7.15 6.92 2jwoA5 TYR 415 HE2 -0.25 0.05 -0.06 -0.04 6.85 6.56 2jwoA5 TRP 416 H -0.24 0.20 -0.36 -0.55 7.97 7.02 2jwoA5 TRP 416 HA 0.01 0.15 0.54 -0.75 4.62 4.57 2jwoA5 TRP 416 HB2 0.00 0.04 0.16 -0.04 3.23 3.39 2jwoA5 TRP 416 HB3 0.00 0.05 0.23 -0.04 3.23 3.47 2jwoA5 TRP 416 HD1 -0.02 0.07 -0.01 -0.04 7.22 7.22 2jwoA5 TRP 416 HE1 -0.04 0.12 0.04 -0.04 10.20 10.27 2jwoA5 TRP 416 HE3 -0.15 0.31 -0.19 -0.04 7.59 7.52 2jwoA5 TRP 416 HZ2 -0.12 0.24 0.09 -0.04 7.44 7.61 2jwoA5 TRP 416 HZ3 -0.42 -0.01 -0.38 -0.04 7.13 6.28 2jwoA5 TRP 416 HH2 -0.27 0.07 -0.16 -0.04 7.19 6.79 2jwoA5 ILE 417 H 0.29 0.40 -0.32 -0.55 8.25 8.07 2jwoA5 ILE 417 HA 0.17 0.25 0.80 -0.75 4.18 4.65 2jwoA5 ILE 417 HB 0.13 -0.04 0.10 -0.04 1.89 2.04 2jwoA5 ILE 417 HG12 0.22 0.02 -0.10 -0.04 1.49 1.59 2jwoA5 ILE 417 HG13 0.05 -0.12 -0.30 -0.04 1.21 0.80 2jwoA5 ILE 417 HG23 0.15 0.01 -0.23 -0.04 0.93 0.82 2jwoA5 ILE 417 HD13 0.12 0.03 -0.07 -0.04 0.88 0.92 2jwoA5 THR 418 H 0.12 0.21 0.05 -0.55 8.28 8.11 2jwoA5 THR 418 HA 0.17 0.08 0.88 -0.75 4.39 4.76 2jwoA5 THR 418 HB 0.08 0.10 0.27 -0.04 4.32 4.73 2jwoA5 THR 418 HG23 0.09 0.06 0.03 -0.04 1.22 1.35 2jwoA5 CYS 419 H 0.14 0.17 0.00 -0.55 8.50 8.26 2jwoA5 CYS 419 HA -0.04 0.18 0.45 -0.75 4.58 4.42 2jwoA5 CYS 419 HB2 -0.19 -0.09 0.28 -0.04 2.97 2.93 2jwoA5 CYS 419 HB3 -0.31 -0.04 0.23 -0.04 2.97 2.81 2jwoA5 CYS 420 H 0.10 -0.09 -0.51 -0.55 8.50 7.45 2jwoA5 CYS 420 HA 0.05 0.21 0.84 -0.75 4.58 4.92 2jwoA5 CYS 420 HB2 0.07 -0.09 -0.10 -0.04 2.97 2.82 2jwoA5 CYS 420 HB3 0.04 -0.14 -0.03 -0.04 2.97 2.80 2jwoA5 PRO 421 HA 0.02 0.18 0.53 -0.51 4.44 4.67 2jwoA5 PRO 421 HB2 0.00 0.07 0.02 -0.04 2.28 2.33 2jwoA5 PRO 421 HB3 -0.01 0.05 0.10 -0.04 2.02 2.12 2jwoA5 PRO 421 HG2 -0.00 0.07 0.03 -0.04 2.03 2.08 2jwoA5 PRO 421 HG3 -0.03 0.06 0.06 -0.04 2.03 2.09 2jwoA5 PRO 421 HD2 0.01 0.06 0.17 -0.04 3.68 3.87 2jwoA5 PRO 421 HD3 -0.01 0.12 0.20 -0.04 3.65 3.91 2jwoA5 THR 422 H 0.03 0.04 -0.23 -0.55 8.28 7.58 2jwoA5 THR 422 HA 0.04 0.27 0.77 -0.75 4.39 4.71 2jwoA5 THR 422 HB 0.03 0.03 0.13 -0.04 4.32 4.47 2jwoA5 THR 422 HG23 0.01 0.05 -0.20 -0.04 1.22 1.04 2jwoA5 CYS 423 H 0.07 0.23 -0.33 -0.55 8.50 7.93 2jwoA5 CYS 423 HA 0.09 0.13 0.61 -0.75 4.58 4.65 2jwoA5 CYS 423 HB2 0.12 -0.08 0.01 -0.04 2.97 2.98 2jwoA5 CYS 423 HB3 0.13 0.09 0.11 -0.04 2.97 3.25 2jwoA5 ASP 424 H 0.10 0.11 0.08 -0.55 8.40 8.14 2jwoA5 ASP 424 HA 0.09 0.25 0.71 -0.75 4.63 4.93 2jwoA5 ASP 424 HB2 0.06 0.00 0.12 -0.04 2.71 2.86 2jwoA5 ASP 424 HB3 0.06 0.09 -0.18 -0.04 2.70 2.63 2jwoA5 VAL 425 H 0.13 0.09 -0.07 -0.55 8.24 7.85 2jwoA5 VAL 425 HA 0.17 0.05 0.47 -0.75 4.13 4.06 2jwoA5 VAL 425 HB -0.02 0.12 0.23 -0.04 2.12 2.41 2jwoA5 VAL 425 HG13 -0.42 -0.01 -0.06 -0.04 0.97 0.44 2jwoA5 VAL 425 HG23 -0.18 -0.04 0.04 -0.04 0.95 0.73 2jwoA5 ASP 426 H 0.25 0.26 0.21 -0.55 8.40 8.57 2jwoA5 ASP 426 HA 0.13 0.14 0.72 -0.75 4.63 4.87 2jwoA5 ASP 426 HB2 0.04 0.15 -0.10 -0.04 2.71 2.76 2jwoA5 ASP 426 HB3 -0.12 -0.15 0.01 -0.04 2.70 2.39 2jwoA5 ILE 427 H -1.82 0.23 0.14 -0.55 8.25 6.25 2jwoA5 ILE 427 HA 0.11 0.06 0.32 -0.75 4.18 3.92 2jwoA5 ILE 427 HB -1.49 0.01 0.14 -0.04 1.89 0.51 2jwoA5 ILE 427 HG12 -0.10 0.02 -0.04 -0.04 1.49 1.33 2jwoA5 ILE 427 HG13 0.06 0.06 0.07 -0.04 1.21 1.36 2jwoA5 ILE 427 HG23 -0.57 -0.01 -0.00 -0.04 0.93 0.30 2jwoA5 ILE 427 HD13 0.32 0.01 0.02 -0.04 0.88 1.19 2jwoA5 ASN 428 H -0.24 -0.02 -0.51 -0.55 8.53 7.21 2jwoA5 ASN 428 HA -0.05 0.08 0.38 -0.75 4.76 4.42 2jwoA5 ASN 428 HB2 -0.11 -0.08 0.06 -0.04 2.88 2.70 2jwoA5 ASN 428 HB3 -0.03 0.05 -0.06 -0.04 2.79 2.71 2jwoA5 ASN 428 HD21 -0.08 -0.04 0.01 -0.04 7.03 6.87 2jwoA5 ASN 428 HD22 -0.05 0.02 0.01 -0.04 7.74 7.68 2jwoA5 THR 429 H 0.06 0.34 -0.21 -0.55 8.28 7.92 2jwoA5 THR 429 HA 0.05 0.21 0.83 -0.75 4.39 4.72 2jwoA5 THR 429 HB 0.04 -0.01 -0.11 -0.04 4.32 4.20 2jwoA5 THR 429 HG23 0.10 -0.04 0.00 -0.04 1.22 1.24 2jwoA5 TRP 430 H 0.28 0.16 0.03 -0.55 7.97 7.89 2jwoA5 TRP 430 HA 0.09 0.05 0.59 -0.75 4.62 4.60 2jwoA5 TRP 430 HB2 0.33 -0.10 -0.25 -0.04 3.23 3.18 2jwoA5 TRP 430 HB3 0.31 -0.00 -0.19 -0.04 3.23 3.31 2jwoA5 TRP 430 HD1 0.07 -0.01 -0.01 -0.04 7.22 7.23 2jwoA5 TRP 430 HE1 0.07 -0.14 -0.00 -0.04 10.20 10.09 2jwoA5 TRP 430 HE3 0.43 0.08 -0.36 -0.04 7.59 7.70 2jwoA5 TRP 430 HZ2 0.19 -0.10 -0.44 -0.04 7.44 7.05 2jwoA5 TRP 430 HZ3 0.22 0.05 -0.44 -0.04 7.13 6.92 2jwoA5 TRP 430 HH2 0.13 -0.12 -0.47 -0.04 7.19 6.69 2jwoA5 VAL 431 H -2.14 0.10 0.08 -0.55 8.24 5.73 2jwoA5 VAL 431 HA -0.40 0.17 0.44 -0.75 4.13 3.59 2jwoA5 VAL 431 HB -0.19 0.24 -0.20 -0.04 2.12 1.93 2jwoA5 VAL 431 HG13 -0.31 -0.03 -0.19 -0.04 0.97 0.39 2jwoA5 VAL 431 HG23 -0.20 0.01 -0.19 -0.04 0.95 0.53 2jwoA5 PRO 432 HA -0.42 -0.11 0.36 -0.51 4.44 3.76 2jwoA5 PRO 432 HB2 -0.02 0.15 -0.01 -0.04 2.28 2.35 2jwoA5 PRO 432 HB3 0.11 0.04 -0.22 -0.04 2.02 1.90 2jwoA5 PRO 432 HG2 -0.08 0.03 0.14 -0.04 2.03 2.08 2jwoA5 PRO 432 HG3 0.03 0.18 0.14 -0.04 2.03 2.34 2jwoA5 PRO 432 HD2 -0.20 0.12 0.14 -0.04 3.68 3.70 2jwoA5 PRO 432 HD3 -0.15 0.13 0.13 -0.04 3.65 3.71 2jwoA5 PHE 433 H -0.33 0.01 0.20 -0.55 8.34 7.66 2jwoA5 PHE 433 HA -0.24 0.23 0.73 -0.75 4.62 4.58 2jwoA5 PHE 433 HB2 -0.47 0.06 -0.02 -0.04 3.15 2.67 2jwoA5 PHE 433 HB3 -0.79 -0.13 0.06 -0.04 3.06 2.15 2jwoA5 PHE 433 HD2 -0.22 -0.02 -0.15 -0.04 7.28 6.84 2jwoA5 PHE 433 HE2 -0.08 -0.02 -0.01 -0.04 7.38 7.23 2jwoA5 PHE 433 HZ -0.06 0.00 0.00 -0.04 7.32 7.23 2jwoA5 TYR 434 H -0.39 -0.12 0.11 -0.55 8.29 7.34 2jwoA5 TYR 434 HA 0.14 0.05 0.42 -0.75 4.56 4.41 2jwoA5 TYR 434 HB2 0.13 -0.01 0.06 -0.04 3.06 3.20 2jwoA5 TYR 434 HB3 0.11 -0.04 0.19 -0.04 2.98 3.19 2jwoA5 TYR 434 HD2 0.21 0.06 0.06 -0.04 7.15 7.45 2jwoA5 TYR 434 HE2 0.21 -0.05 0.02 -0.04 6.85 6.98 2jwoA5 SER 435 H 0.19 0.01 0.20 -0.55 8.46 8.32 2jwoA5 SER 435 HA 0.04 0.27 0.67 -0.75 4.49 4.72 2jwoA5 SER 435 HB2 0.07 -0.05 0.10 -0.04 3.95 4.02 2jwoA5 SER 435 HB3 0.03 0.06 0.06 -0.04 3.93 4.05 2jwoA5 THR 436 H 0.12 -0.09 0.09 -0.55 8.28 7.86 2jwoA5 THR 436 HA 0.06 0.17 0.52 -0.75 4.39 4.37 2jwoA5 THR 436 HB 0.04 0.05 -0.00 -0.04 4.32 4.37 2jwoA5 THR 436 HG23 0.04 0.01 0.01 -0.04 1.22 1.24 2jwoA5 GLU 437 H 0.20 -0.15 -0.26 -0.55 8.60 7.84 2jwoA5 GLU 437 HA 0.15 0.08 0.47 -0.75 4.29 4.24 2jwoA5 GLU 437 HB2 0.46 -0.08 -0.04 -0.04 2.09 2.39 2jwoA5 GLU 437 HB3 0.43 0.19 0.06 -0.04 1.99 2.63 2jwoA5 GLU 437 HG2 0.15 -0.12 0.01 -0.04 2.34 2.34 2jwoA5 GLU 437 HG3 0.26 -0.13 0.06 -0.04 2.34 2.49 2jwoA5 LEU 438 H 0.19 -0.05 0.16 -0.55 8.37 8.12 2jwoA5 LEU 438 HA 0.13 0.30 0.85 -0.75 4.35 4.87 2jwoA5 LEU 438 HB2 0.09 0.04 -0.05 -0.04 1.64 1.68 2jwoA5 LEU 438 HB3 0.11 -0.02 0.00 -0.04 1.64 1.69 2jwoA5 LEU 438 HG 0.06 -0.02 -0.03 -0.04 1.64 1.61 2jwoA5 LEU 438 HD13 0.08 -0.00 -0.00 -0.04 0.93 0.96 2jwoA5 LEU 438 HD23 0.06 0.04 -0.13 -0.04 0.89 0.82 2jwoA5 ASN 439 H 0.22 0.01 0.14 -0.55 8.53 8.35 2jwoA5 ASN 439 HA 0.61 0.22 0.69 -0.75 4.76 5.52 2jwoA5 ASN 439 HB2 0.19 -0.01 -0.20 -0.04 2.88 2.82 2jwoA5 ASN 439 HB3 0.20 0.02 0.08 -0.04 2.79 3.05 2jwoA5 ASN 439 HD21 0.27 0.23 0.13 -0.04 7.03 7.61 2jwoA5 ASN 439 HD22 0.23 -0.01 0.04 -0.04 7.74 7.96 2jwoA5 LYS 440 H 0.43 0.08 -0.00 -0.55 8.42 8.37 2jwoA5 LYS 440 HA -1.11 0.14 0.66 -0.75 4.32 3.26 2jwoA5 LYS 440 HB2 -0.36 -0.01 0.01 -0.04 1.87 1.47 2jwoA5 LYS 440 HB3 -0.20 0.17 -0.22 -0.04 1.79 1.50 2jwoA5 LYS 440 HG2 -0.03 0.11 -0.09 -0.04 1.46 1.40 2jwoA5 LYS 440 HG3 0.08 -0.27 0.10 -0.04 1.46 1.33 2jwoA5 LYS 440 HD2 0.04 -0.07 -0.17 -0.04 1.69 1.45 2jwoA5 LYS 440 HD3 -0.06 0.18 -0.55 -0.04 1.68 1.22 2jwoA5 LYS 440 HE2 -0.10 -0.02 -0.15 -0.04 2.99 2.68 2jwoA5 LYS 440 HE3 -0.05 0.04 -0.12 -0.04 2.99 2.82 2jwoA5 PRO 441 HA 0.74 0.03 0.41 -0.51 4.44 5.11 2jwoA5 PRO 441 HB2 0.17 -0.05 -0.06 -0.04 2.28 2.30 2jwoA5 PRO 441 HB3 -0.02 0.04 0.06 -0.04 2.02 2.06 2jwoA5 PRO 441 HG2 -0.29 0.03 0.11 -0.04 2.03 1.84 2jwoA5 PRO 441 HG3 -0.86 0.12 0.02 -0.04 2.03 1.27 2jwoA5 PRO 441 HD2 -1.27 0.01 0.20 -0.04 3.68 2.58 2jwoA5 PRO 441 HD3 -2.49 0.17 0.04 -0.04 3.65 1.33 2jwoA5 ALA 442 H 0.29 0.05 0.15 -0.55 8.40 8.34 2jwoA5 ALA 442 HA -0.02 0.17 0.54 -0.75 4.34 4.27 2jwoA5 ALA 442 HB3 -0.42 -0.00 0.19 -0.04 1.41 1.14 2jwoA5 MET 443 H -0.08 0.32 0.04 -0.55 8.47 8.21 2jwoA5 MET 443 HA -0.13 -0.08 -0.01 -0.75 4.52 3.55 2jwoA5 MET 443 HB2 -0.46 0.04 0.01 -0.04 2.15 1.70 2jwoA5 MET 443 HB3 -0.15 0.05 -0.11 -0.04 2.03 1.78 2jwoA5 MET 443 HG2 -0.55 -0.15 -0.35 -0.04 2.63 1.54 2jwoA5 MET 443 HG3 -1.15 0.04 -0.06 -0.04 2.56 1.35 2jwoA5 MET 443 HE3 -0.78 -0.03 -0.03 -0.04 2.10 1.22 2jwoA5 ILE 444 H -0.10 0.37 0.30 -0.55 8.25 8.26 2jwoA5 ILE 444 HA -0.05 0.19 0.75 -0.75 4.18 4.32 2jwoA5 ILE 444 HB -0.18 0.01 -0.18 -0.04 1.89 1.51 2jwoA5 ILE 444 HG12 -0.35 0.13 -0.18 -0.04 1.49 1.05 2jwoA5 ILE 444 HG13 -0.25 -0.02 0.10 -0.04 1.21 1.01 2jwoA5 ILE 444 HG23 -0.19 -0.03 -0.12 -0.04 0.93 0.55 2jwoA5 ILE 444 HD13 -0.70 -0.01 -0.07 -0.04 0.88 0.06 2jwoA5 TYR 445 H -0.25 0.19 0.12 -0.55 8.29 7.79 2jwoA5 TYR 445 HA -0.88 0.31 0.88 -0.75 4.56 4.11 2jwoA5 TYR 445 HB2 -1.29 0.00 -0.04 -0.04 3.06 1.69 2jwoA5 TYR 445 HB3 -0.53 -0.02 0.13 -0.04 2.98 2.51 2jwoA5 TYR 445 HD2 -0.43 -0.03 -0.08 -0.04 7.15 6.56 2jwoA5 TYR 445 HE2 -0.16 0.05 -0.01 -0.04 6.85 6.68 2jwoA5 CYS 446 H -0.71 0.47 0.30 -0.55 8.50 8.02 2jwoA5 CYS 446 HA -0.41 0.17 0.53 -0.75 4.58 4.11 2jwoA5 CYS 446 HB2 -0.41 0.05 -0.01 -0.04 2.97 2.55 2jwoA5 CYS 446 HB3 -0.21 -0.24 0.20 -0.04 2.97 2.67 2jwoA5 SER 447 H -0.52 0.37 0.23 -0.55 8.46 8.00 2jwoA5 SER 447 HA -0.41 0.17 0.74 -0.75 4.49 4.24 2jwoA5 SER 447 HB2 -0.46 0.13 0.23 -0.04 3.95 3.81 2jwoA5 SER 447 HB3 -0.60 -0.03 0.30 -0.04 3.93 3.55 2jwoA5 HIS 448 H -0.10 0.27 -0.19 -0.55 8.41 7.85 2jwoA5 HIS 448 HA -0.00 0.13 0.58 -0.75 4.63 4.58 2jwoA5 HIS 448 HB2 0.08 0.14 -0.32 -0.04 3.26 3.12 2jwoA5 HIS 448 HB3 -0.35 -0.12 -0.00 -0.04 3.20 2.68 2jwoA5 HIS 448 HD2 -0.36 -0.07 -0.25 -0.04 6.97 6.24 2jwoA5 HIS 448 HE1 0.00 0.02 -0.00 -0.04 7.75 7.73 2jwoA5 GLY 449 H -0.28 0.20 0.04 -0.55 8.43 7.84 2jwoA5 GLY 449 HA2 -0.11 0.05 0.39 -0.51 4.01 3.83 2jwoA5 GLY 449 HA3 -0.06 0.02 0.47 -0.51 4.01 3.93 2jwoA5 ASP 450 H -0.00 0.17 0.39 -0.55 8.40 8.41 2jwoA5 ASP 450 HA 0.03 0.19 0.87 -0.75 4.63 4.97 2jwoA5 ASP 450 HB2 0.03 -0.07 0.12 -0.04 2.71 2.75 2jwoA5 ASP 450 HB3 0.06 0.09 0.04 -0.04 2.70 2.84 2jwoA5 GLY 451 H 0.02 0.11 0.14 -0.55 8.43 8.16 2jwoA5 GLY 451 HA2 -0.08 -0.11 0.44 -0.51 4.01 3.76 2jwoA5 GLY 451 HA3 0.06 0.24 0.66 -0.51 4.01 4.45 2jwoA5 HIS 452 H 0.04 0.03 0.26 -0.55 8.41 8.19 2jwoA5 HIS 452 HA 0.01 0.27 0.89 -0.75 4.63 5.05 2jwoA5 HIS 452 HB2 0.08 0.02 0.14 -0.04 3.26 3.46 2jwoA5 HIS 452 HB3 0.05 0.04 -0.07 -0.04 3.20 3.17 2jwoA5 HIS 452 HD2 0.03 0.12 -0.05 -0.04 6.97 7.03 2jwoA5 HIS 452 HE1 0.31 -0.11 -0.02 -0.04 7.75 7.89 2jwoA5 TRP 453 H 0.33 0.14 0.18 -0.55 7.97 8.08 2jwoA5 TRP 453 HA -0.17 0.48 0.89 -0.75 4.62 5.07 2jwoA5 TRP 453 HB2 0.01 -0.03 0.16 -0.04 3.23 3.33 2jwoA5 TRP 453 HB3 -0.30 -0.06 -0.02 -0.04 3.23 2.81 2jwoA5 TRP 453 HD1 0.10 -0.02 0.01 -0.04 7.22 7.27 2jwoA5 TRP 453 HE1 0.07 0.06 -0.06 -0.04 10.20 10.22 2jwoA5 TRP 453 HE3 -0.14 -0.08 -0.29 -0.04 7.59 7.03 2jwoA5 TRP 453 HZ2 -0.01 0.05 -0.07 -0.04 7.44 7.36 2jwoA5 TRP 453 HZ3 -0.03 0.04 -0.22 -0.04 7.13 6.88 2jwoA5 TRP 453 HH2 -0.02 0.03 -0.09 -0.04 7.19 7.06 2jwoA5 VAL 454 H -0.17 0.52 0.38 -0.55 8.24 8.42 2jwoA5 VAL 454 HA -0.34 0.03 0.75 -0.75 4.13 3.82 2jwoA5 VAL 454 HB -0.11 -0.05 0.05 -0.04 2.12 1.96 2jwoA5 VAL 454 HG13 -0.16 0.05 -0.12 -0.04 0.97 0.71 2jwoA5 VAL 454 HG23 -0.28 0.03 -0.10 -0.04 0.95 0.57 2jwoA5 HIS 455 H -0.71 0.05 0.14 -0.55 8.41 7.34 2jwoA5 HIS 455 HA -0.06 0.05 0.17 -0.75 4.63 4.04 2jwoA5 HIS 455 HB2 0.05 -0.01 -0.00 -0.04 3.26 3.26 2jwoA5 HIS 455 HB3 0.11 -0.09 0.03 -0.04 3.20 3.22 2jwoA5 HIS 455 HD2 -0.16 -0.01 -0.03 -0.04 6.97 6.72 2jwoA5 HIS 455 HE1 0.06 0.28 0.07 -0.04 7.75 8.11 2jwoA5 ALA 456 H 0.17 0.04 0.05 -0.55 8.40 8.12 2jwoA5 ALA 456 HA 0.03 0.29 0.70 -0.75 4.34 4.60 2jwoA5 ALA 456 HB3 -0.01 0.04 0.06 -0.04 1.41 1.45 2jwoA5 GLN 457 H 0.31 0.11 0.09 -0.55 8.47 8.43 2jwoA5 GLN 457 HA 0.09 -0.00 0.30 -0.75 4.36 3.99 2jwoA5 GLN 457 HB2 0.16 0.01 0.08 -0.04 2.15 2.35 2jwoA5 GLN 457 HB3 0.17 -0.04 0.04 -0.04 2.02 2.15 2jwoA5 GLN 457 HG2 -0.03 0.03 -0.10 -0.04 2.40 2.25 2jwoA5 GLN 457 HG3 -0.14 0.07 0.04 -0.04 2.39 2.32 2jwoA5 GLN 457 HE21 0.03 -0.09 -0.05 -0.04 6.97 6.82 2jwoA5 GLN 457 HE22 -0.21 0.08 -0.01 -0.04 7.69 7.51 2jwoA5 CYS 458 H 0.17 -0.06 -0.80 -0.55 8.50 7.26 2jwoA5 CYS 458 HA 0.09 0.08 0.28 -0.75 4.58 4.28 2jwoA5 CYS 458 HB2 0.19 -0.03 -0.26 -0.04 2.97 2.84 2jwoA5 CYS 458 HB3 0.13 0.06 -0.17 -0.04 2.97 2.95 2jwoA5 MET 459 H 0.10 0.47 -0.56 -0.55 8.47 7.93 2jwoA5 MET 459 HA 0.05 0.15 0.67 -0.75 4.52 4.63 2jwoA5 MET 459 HB2 0.13 0.08 0.01 -0.04 2.15 2.32 2jwoA5 MET 459 HB3 0.06 0.02 0.06 -0.04 2.03 2.13 2jwoA5 MET 459 HG2 0.09 -0.07 -0.21 -0.04 2.63 2.40 2jwoA5 MET 459 HG3 0.10 0.02 -0.07 -0.04 2.56 2.56 2jwoA5 MET 459 HE3 0.05 -0.04 -0.14 -0.04 2.10 1.93 2jwoA5 ASP 460 H 0.04 0.38 -0.48 -0.55 8.40 7.79 2jwoA5 ASP 460 HA 0.00 0.02 0.33 -0.75 4.63 4.22 2jwoA5 ASP 460 HB2 0.01 0.05 -0.58 -0.04 2.71 2.15 2jwoA5 ASP 460 HB3 0.01 -0.02 0.24 -0.04 2.70 2.88 2jwoA5 LEU 461 H 0.05 -0.03 -0.15 -0.55 8.37 7.70 2jwoA5 LEU 461 HA 0.08 0.22 0.58 -0.75 4.35 4.48 2jwoA5 LEU 461 HB2 0.10 -0.00 -0.51 -0.04 1.64 1.19 2jwoA5 LEU 461 HB3 0.09 -0.08 -0.09 -0.04 1.64 1.52 2jwoA5 LEU 461 HG 0.18 0.15 -0.23 -0.04 1.64 1.70 2jwoA5 LEU 461 HD13 0.03 -0.00 -0.03 -0.04 0.93 0.89 2jwoA5 LEU 461 HD23 0.20 -0.01 -0.02 -0.04 0.89 1.02 2jwoA5 GLU 462 H 0.08 0.18 0.11 -0.55 8.60 8.42 2jwoA5 GLU 462 HA 0.06 0.25 0.78 -0.75 4.29 4.63 2jwoA5 GLU 462 HB2 0.04 0.21 -0.21 -0.04 2.09 2.09 2jwoA5 GLU 462 HB3 0.06 -0.20 0.04 -0.04 1.99 1.84 2jwoA5 GLU 462 HG2 0.08 -0.33 0.09 -0.04 2.34 2.14 2jwoA5 GLU 462 HG3 0.06 0.10 0.15 -0.04 2.34 2.62 2jwoA5 GLU 463 H 0.14 0.25 0.14 -0.55 8.60 8.59 2jwoA5 GLU 463 HA 0.21 0.07 0.43 -0.75 4.29 4.25 2jwoA5 GLU 463 HB2 0.21 0.06 0.17 -0.04 2.09 2.49 2jwoA5 GLU 463 HB3 0.13 0.05 0.06 -0.04 1.99 2.19 2jwoA5 GLU 463 HG2 0.15 0.03 0.04 -0.04 2.34 2.53 2jwoA5 GLU 463 HG3 0.33 -0.07 0.11 -0.04 2.34 2.67 2jwoA5 ARG 464 H 0.09 0.09 -0.10 -0.55 8.46 7.98 2jwoA5 ARG 464 HA 0.07 0.14 0.45 -0.75 4.34 4.24 2jwoA5 ARG 464 HB2 0.06 -0.02 0.14 -0.04 1.90 2.05 2jwoA5 ARG 464 HB3 0.06 0.05 0.02 -0.04 1.80 1.90 2jwoA5 ARG 464 HG2 0.06 0.02 0.03 -0.04 1.67 1.74 2jwoA5 ARG 464 HG3 0.05 0.06 0.02 -0.04 1.67 1.76 2jwoA5 ARG 464 HD2 0.09 0.02 -0.07 -0.04 3.22 3.22 2jwoA5 ARG 464 HD3 0.08 -0.07 0.04 -0.04 3.22 3.23 2jwoA5 THR 465 H 0.06 0.06 -0.14 -0.55 8.28 7.72 2jwoA5 THR 465 HA 0.03 0.07 0.32 -0.75 4.39 4.05 2jwoA5 THR 465 HB 0.06 -0.01 0.06 -0.04 4.32 4.39 2jwoA5 THR 465 HG23 0.06 0.03 0.01 -0.04 1.22 1.29 2jwoA5 LEU 466 H 0.05 0.26 -0.58 -0.55 8.37 7.56 2jwoA5 LEU 466 HA -0.05 0.06 0.37 -0.75 4.35 3.98 2jwoA5 LEU 466 HB2 0.02 0.10 0.16 -0.04 1.64 1.88 2jwoA5 LEU 466 HB3 -0.02 0.04 0.02 -0.04 1.64 1.65 2jwoA5 LEU 466 HG -0.10 -0.03 0.01 -0.04 1.64 1.48 2jwoA5 LEU 466 HD13 -0.25 -0.03 0.02 -0.04 0.93 0.63 2jwoA5 LEU 466 HD23 -0.11 0.03 -0.01 -0.04 0.89 0.76 2jwoA5 ILE 467 H 0.06 0.35 -0.11 -0.55 8.25 8.00 2jwoA5 ILE 467 HA 0.02 0.05 0.43 -0.75 4.18 3.93 2jwoA5 ILE 467 HB 0.06 0.06 0.29 -0.04 1.89 2.26 2jwoA5 ILE 467 HG12 0.03 -0.02 0.02 -0.04 1.49 1.48 2jwoA5 ILE 467 HG13 0.02 0.04 0.05 -0.04 1.21 1.28 2jwoA5 ILE 467 HG23 0.06 -0.01 -0.09 -0.04 0.93 0.86 2jwoA5 ILE 467 HD13 0.04 -0.02 0.02 -0.04 0.88 0.88 2jwoA5 HIS 468 H 0.15 0.58 -0.05 -0.55 8.41 8.55 2jwoA5 HIS 468 HA 0.01 0.03 0.36 -0.75 4.63 4.28 2jwoA5 HIS 468 HB2 0.03 -0.05 0.03 -0.04 3.26 3.23 2jwoA5 HIS 468 HB3 0.03 0.05 0.13 -0.04 3.20 3.36 2jwoA5 HIS 468 HD2 0.03 0.06 -0.66 -0.04 6.97 6.35 2jwoA5 HIS 468 HE1 0.03 -0.01 -0.01 -0.04 7.75 7.71 2jwoA5 LEU 469 H 0.15 0.66 -0.21 -0.55 8.37 8.42 2jwoA5 LEU 469 HA 0.16 -0.01 0.31 -0.75 4.35 4.05 2jwoA5 LEU 469 HB2 -0.02 0.15 0.20 -0.04 1.64 1.93 2jwoA5 LEU 469 HB3 -0.10 -0.03 0.00 -0.04 1.64 1.47 2jwoA5 LEU 469 HG 0.10 -0.05 -0.01 -0.04 1.64 1.64 2jwoA5 LEU 469 HD13 -0.28 -0.03 -0.11 -0.04 0.93 0.47 2jwoA5 LEU 469 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.82 2jwoA5 SER 470 H 0.03 0.32 -0.83 -0.55 8.46 7.43 2jwoA5 SER 470 HA -0.01 0.08 0.61 -0.75 4.49 4.41 2jwoA5 SER 470 HB2 -0.01 0.05 0.10 -0.04 3.95 4.05 2jwoA5 SER 470 HB3 0.00 0.11 0.14 -0.04 3.93 4.15 2jwoA5 GLU 471 H -0.02 0.46 -0.44 -0.55 8.60 8.06 2jwoA5 GLU 471 HA -0.04 0.01 0.45 -0.75 4.29 3.96 2jwoA5 GLU 471 HB2 -0.15 0.12 0.22 -0.04 2.09 2.23 2jwoA5 GLU 471 HB3 -0.10 -0.02 0.06 -0.04 1.99 1.88 2jwoA5 GLU 471 HG2 -0.13 -0.05 0.04 -0.04 2.34 2.15 2jwoA5 GLU 471 HG3 -0.06 -0.02 0.07 -0.04 2.34 2.29 2jwoA5 GLY 472 H -0.01 0.18 -0.46 -0.55 8.43 7.59 2jwoA5 GLY 472 HA2 -0.02 0.04 0.27 -0.51 4.01 3.79 2jwoA5 GLY 472 HA3 -0.02 0.04 0.54 -0.51 4.01 4.06 2jwoA5 SER 473 H -0.00 0.18 0.07 -0.55 8.46 8.16 2jwoA5 SER 473 HA 0.01 0.22 0.92 -0.75 4.49 4.90 2jwoA5 SER 473 HB2 0.00 0.04 -0.12 -0.04 3.95 3.83 2jwoA5 SER 473 HB3 0.01 -0.03 0.03 -0.04 3.93 3.90 2jwoA5 ASN 474 H 0.03 0.26 0.17 -0.55 8.53 8.45 2jwoA5 ASN 474 HA 0.08 0.05 0.53 -0.75 4.76 4.67 2jwoA5 ASN 474 HB2 0.08 0.04 -0.26 -0.04 2.88 2.70 2jwoA5 ASN 474 HB3 0.14 -0.03 -0.12 -0.04 2.79 2.74 2jwoA5 ASN 474 HD21 0.18 -0.09 0.05 -0.04 7.03 7.13 2jwoA5 ASN 474 HD22 0.51 -0.02 0.01 -0.04 7.74 8.20 2jwoA5 LYS 475 H 0.08 0.15 0.08 -0.55 8.42 8.18 2jwoA5 LYS 475 HA 0.02 0.12 0.53 -0.75 4.32 4.23 2jwoA5 LYS 475 HB2 0.10 -0.03 0.22 -0.04 1.87 2.12 2jwoA5 LYS 475 HB3 0.22 0.03 0.20 -0.04 1.79 2.20 2jwoA5 LYS 475 HG2 0.10 0.05 0.02 -0.04 1.46 1.59 2jwoA5 LYS 475 HG3 0.08 -0.03 0.04 -0.04 1.46 1.51 2jwoA5 LYS 475 HD2 0.08 -0.01 0.05 -0.04 1.69 1.76 2jwoA5 LYS 475 HD3 0.17 0.03 0.04 -0.04 1.68 1.88 2jwoA5 LYS 475 HE2 0.06 -0.01 0.00 -0.04 2.99 3.00 2jwoA5 LYS 475 HE3 0.06 -0.01 0.01 -0.04 2.99 3.01 2jwoA5 TYR 476 H -0.06 0.54 0.23 -0.55 8.29 8.46 2jwoA5 TYR 476 HA 0.05 0.13 0.88 -0.75 4.56 4.87 2jwoA5 TYR 476 HB2 -0.05 -0.06 -0.12 -0.04 3.06 2.80 2jwoA5 TYR 476 HB3 -0.15 0.06 0.08 -0.04 2.98 2.93 2jwoA5 TYR 476 HD2 -0.08 -0.05 -0.25 -0.04 7.15 6.73 2jwoA5 TYR 476 HE2 -0.03 -0.04 -0.03 -0.04 6.85 6.70 2jwoA5 TYR 477 H -0.33 0.19 0.17 -0.55 8.29 7.76 2jwoA5 TYR 477 HA 0.04 0.02 0.85 -0.75 4.56 4.71 2jwoA5 TYR 477 HB2 -0.10 -0.01 -0.05 -0.04 3.06 2.86 2jwoA5 TYR 477 HB3 0.03 -0.05 -0.14 -0.04 2.98 2.77 2jwoA5 TYR 477 HD2 0.02 -0.08 -0.15 -0.04 7.15 6.90 2jwoA5 TYR 477 HE2 0.04 -0.02 -0.01 -0.04 6.85 6.82 2jwoA5 CYS 478 H 0.25 0.07 -0.02 -0.55 8.50 8.26 2jwoA5 CYS 478 HA 0.11 0.27 0.62 -0.75 4.58 4.82 2jwoA5 CYS 478 HB2 0.08 0.05 0.11 -0.04 2.97 3.17 2jwoA5 CYS 478 HB3 0.16 0.04 0.01 -0.04 2.97 3.14 2jwoA5 ASN 479 H 0.01 0.17 0.10 -0.55 8.53 8.27 2jwoA5 ASN 479 HA -0.03 0.19 0.46 -0.75 4.76 4.63 2jwoA5 ASN 479 HB2 0.00 0.01 0.11 -0.04 2.88 2.96 2jwoA5 ASN 479 HB3 -0.04 -0.02 0.08 -0.04 2.79 2.76 2jwoA5 ASN 479 HD21 -0.03 -0.03 -0.09 -0.04 7.03 6.83 2jwoA5 ASN 479 HD22 -0.02 0.04 -0.03 -0.04 7.74 7.70 2jwoA5 GLU 480 H -0.19 0.09 -0.02 -0.55 8.60 7.93 2jwoA5 GLU 480 HA -0.17 0.18 0.51 -0.75 4.29 4.06 2jwoA5 GLU 480 HB2 -0.26 -0.05 0.11 -0.04 2.09 1.85 2jwoA5 GLU 480 HB3 -0.74 0.04 -0.01 -0.04 1.99 1.23 2jwoA5 GLU 480 HG2 -0.16 0.04 0.13 -0.04 2.34 2.31 2jwoA5 GLU 480 HG3 -0.12 0.00 0.03 -0.04 2.34 2.21 2jwoA5 HIS 481 H -0.13 0.12 -0.89 -0.55 8.41 6.97 2jwoA5 HIS 481 HA -0.28 0.25 0.74 -0.75 4.63 4.57 2jwoA5 HIS 481 HB2 0.04 -0.29 -0.02 -0.04 3.26 2.95 2jwoA5 HIS 481 HB3 -0.14 0.09 0.09 -0.04 3.20 3.20 2jwoA5 HIS 481 HD2 -0.53 0.16 -0.05 -0.04 6.97 6.51 2jwoA5 HIS 481 HE1 -0.35 0.03 -0.06 -0.04 7.75 7.33 2jwoA5 VAL 482 H -0.06 0.18 -0.24 -0.55 8.24 7.57 2jwoA5 VAL 482 HA -0.15 0.16 0.75 -0.75 4.13 4.13 2jwoA5 VAL 482 HB -0.04 0.30 0.02 -0.04 2.12 2.36 2jwoA5 VAL 482 HG13 -0.06 -0.04 0.00 -0.04 0.97 0.83 2jwoA5 VAL 482 HG23 -0.10 -0.01 0.01 -0.04 0.95 0.81 2jwoA5 GLN 483 H -0.07 0.05 -0.16 -0.55 8.47 7.74 2jwoA5 GLN 483 HA -0.08 0.19 0.69 -0.75 4.36 4.41 2jwoA5 GLN 483 HB2 -0.05 0.00 0.15 -0.04 2.15 2.21 2jwoA5 GLN 483 HB3 -0.06 0.07 -0.16 -0.04 2.02 1.83 2jwoA5 GLN 483 HG2 -0.05 0.02 -0.01 -0.04 2.40 2.32 2jwoA5 GLN 483 HG3 -0.05 0.00 0.04 -0.04 2.39 2.34 2jwoA5 GLN 483 HE21 -0.04 0.00 0.05 -0.04 6.97 6.94 2jwoA5 GLN 483 HE22 -0.03 -0.00 0.04 -0.04 7.69 7.66 2jwoA5 ILE 484 H -0.05 0.20 -0.27 -0.55 8.25 7.59 2jwoA5 ILE 484 HA -0.02 0.22 0.74 -0.75 4.18 4.37 2jwoA5 ILE 484 HB -0.02 0.06 -0.05 -0.04 1.89 1.85 2jwoA5 ILE 484 HG12 0.06 -0.04 0.09 -0.04 1.49 1.56 2jwoA5 ILE 484 HG13 0.02 0.05 0.02 -0.04 1.21 1.25 2jwoA5 ILE 484 HG23 0.08 -0.00 -0.07 -0.04 0.93 0.90 2jwoA5 ILE 484 HD13 0.05 -0.00 0.04 -0.04 0.88 0.92 2jwoA5 ALA 485 H -0.02 0.15 -0.43 -0.55 8.40 7.55 2jwoA5 ALA 485 HA -0.01 -0.01 0.38 -0.75 4.34 3.94 2jwoA5 ALA 485 HB3 -0.02 0.02 0.04 -0.04 1.41 1.41 2jwoA5 ARG 486 H 0.00 0.07 0.19 -0.55 8.46 8.16 2jwoA5 ARG 486 HA 0.00 0.15 0.72 -0.75 4.34 4.46 2jwoA5 ARG 486 HB2 0.01 0.01 0.12 -0.04 1.90 2.00 2jwoA5 ARG 486 HB3 0.01 -0.09 0.12 -0.04 1.80 1.80 2jwoA5 ARG 486 HG2 0.01 -0.05 0.04 -0.04 1.67 1.62 2jwoA5 ARG 486 HG3 0.02 0.13 -0.16 -0.04 1.67 1.62 2jwoA5 ARG 486 HD2 0.03 0.02 0.02 -0.04 3.22 3.25 2jwoA5 ARG 486 HD3 0.02 -0.04 0.02 -0.04 3.22 3.18 2jwoA5 ALA 487 H 0.00 0.05 0.05 -0.55 8.40 7.96 2jwoA5 ALA 487 HA -0.00 0.17 0.34 -0.75 4.34 4.09 2jwoA5 ALA 487 HB3 -0.00 0.02 0.08 -0.04 1.41 1.46