============================================================================= 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 55.892 -11.852 -0.142 -99.200 -91.000 TYR 10 0.840 59.924 -6.590 -0.321 -99.200 -91.000 TRP 11 1.040 65.791 -10.603 -4.827 -99.200 -91.000 TRP6 11 1.020 67.559 -9.282 -3.898 -99.200 -91.000 TRP 25 1.040 70.467 -4.956 -1.876 -99.200 -91.000 TRP6 25 1.020 70.201 -6.418 -0.020 -99.200 -91.000 PHE 28 1.000 75.149 -0.969 3.451 -99.200 -91.000 TYR 29 0.840 68.544 -2.058 4.553 -99.200 -91.000 TYR 40 0.840 51.798 0.500 0.873 -99.200 -91.000 HIS 43 0.900 51.091 10.533 -4.292 -99.200 -91.000 HIS 47 0.900 54.915 3.679 -4.397 -99.200 -91.000 TRP 48 1.040 54.301 -3.242 0.073 -99.200 -91.000 TRP6 48 1.020 55.679 -3.410 2.026 -99.200 -91.000 HIS 50 0.900 63.824 -2.344 -3.601 -99.200 -91.000 HIS 63 0.900 63.098 9.232 12.081 -99.200 -91.000 TYR 71 0.840 59.774 5.496 4.823 -99.200 -91.000 TYR 72 0.840 53.733 11.265 1.643 -99.200 -91.000 HIS 76 0.900 54.414 8.884 -5.392 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jwoA7 GLY 406 HA2 0.01 -0.06 0.10 -0.51 4.01 3.55 2jwoA7 GLY 406 HA3 0.01 -0.02 0.11 -0.51 4.01 3.61 2jwoA7 PRO 407 HA 0.00 0.12 0.46 -0.51 4.44 4.52 2jwoA7 PRO 407 HB2 0.00 -0.01 0.00 -0.04 2.28 2.23 2jwoA7 PRO 407 HB3 0.00 0.04 0.08 -0.04 2.02 2.11 2jwoA7 PRO 407 HG2 0.01 -0.17 0.10 -0.04 2.03 1.92 2jwoA7 PRO 407 HG3 0.00 0.07 0.06 -0.04 2.03 2.12 2jwoA7 PRO 407 HD2 0.01 0.07 0.08 -0.04 3.68 3.80 2jwoA7 PRO 407 HD3 0.01 0.22 0.11 -0.04 3.65 3.94 2jwoA7 LEU 408 H 0.02 0.04 -0.08 -0.55 8.37 7.80 2jwoA7 LEU 408 HA 0.02 0.24 0.75 -0.75 4.35 4.61 2jwoA7 LEU 408 HB2 0.01 -0.06 -0.06 -0.04 1.64 1.49 2jwoA7 LEU 408 HB3 0.03 -0.08 0.07 -0.04 1.64 1.61 2jwoA7 LEU 408 HG 0.01 0.05 0.08 -0.04 1.64 1.74 2jwoA7 LEU 408 HD13 -0.00 0.03 -0.12 -0.04 0.93 0.79 2jwoA7 LEU 408 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.80 2jwoA7 GLY 409 H 0.03 -0.02 0.12 -0.55 8.43 8.01 2jwoA7 GLY 409 HA2 0.04 0.14 0.43 -0.51 4.01 4.12 2jwoA7 GLY 409 HA3 0.07 0.04 0.24 -0.51 4.01 3.85 2jwoA7 SER 410 H 0.05 -0.03 0.14 -0.55 8.46 8.08 2jwoA7 SER 410 HA 0.04 -0.01 0.39 -0.75 4.49 4.16 2jwoA7 SER 410 HB2 0.02 -0.17 -0.21 -0.04 3.95 3.55 2jwoA7 SER 410 HB3 0.02 0.18 0.24 -0.04 3.93 4.33 2jwoA7 PRO 411 HA 0.04 0.16 0.33 -0.51 4.44 4.47 2jwoA7 PRO 411 HB2 0.03 -0.14 -0.00 -0.04 2.28 2.13 2jwoA7 PRO 411 HB3 0.08 0.12 0.02 -0.04 2.02 2.20 2jwoA7 PRO 411 HG2 0.07 -0.03 -0.21 -0.04 2.03 1.82 2jwoA7 PRO 411 HG3 0.16 0.10 -0.03 -0.04 2.03 2.23 2jwoA7 PRO 411 HD2 0.09 0.06 0.11 -0.04 3.68 3.90 2jwoA7 PRO 411 HD3 0.11 0.04 0.03 -0.04 3.65 3.80 2jwoA7 GLU 412 H 0.03 0.06 0.09 -0.55 8.60 8.24 2jwoA7 GLU 412 HA 0.01 0.21 0.68 -0.75 4.29 4.44 2jwoA7 GLU 412 HB2 0.04 -0.04 0.15 -0.04 2.09 2.21 2jwoA7 GLU 412 HB3 0.13 0.02 -0.01 -0.04 1.99 2.09 2jwoA7 GLU 412 HG2 0.03 0.08 -0.01 -0.04 2.34 2.40 2jwoA7 GLU 412 HG3 0.03 -0.00 0.01 -0.04 2.34 2.34 2jwoA7 PHE 413 H 0.06 0.06 0.03 -0.55 8.34 7.93 2jwoA7 PHE 413 HA -0.24 0.22 0.86 -0.75 4.62 4.70 2jwoA7 PHE 413 HB2 -0.24 -0.05 0.01 -0.04 3.15 2.83 2jwoA7 PHE 413 HB3 -0.54 -0.01 0.01 -0.04 3.06 2.49 2jwoA7 PHE 413 HD2 -0.44 -0.04 -0.22 -0.04 7.28 6.54 2jwoA7 PHE 413 HE2 -0.23 -0.00 -0.04 -0.04 7.38 7.07 2jwoA7 PHE 413 HZ -0.16 -0.01 -0.02 -0.04 7.32 7.09 2jwoA7 GLY 414 H -0.32 0.24 -0.00 -0.55 8.43 7.80 2jwoA7 GLY 414 HA2 -0.40 0.12 0.69 -0.51 4.01 3.91 2jwoA7 GLY 414 HA3 -0.16 0.04 0.30 -0.51 4.01 3.67 2jwoA7 TYR 415 H -0.79 0.20 0.11 -0.55 8.29 7.26 2jwoA7 TYR 415 HA -0.23 0.20 0.58 -0.75 4.56 4.37 2jwoA7 TYR 415 HB2 -0.52 0.02 0.18 -0.04 3.06 2.70 2jwoA7 TYR 415 HB3 -0.11 -0.08 0.21 -0.04 2.98 2.96 2jwoA7 TYR 415 HD2 -0.20 0.03 -0.00 -0.04 7.15 6.93 2jwoA7 TYR 415 HE2 -0.29 0.03 -0.06 -0.04 6.85 6.48 2jwoA7 TRP 416 H -0.29 0.23 -0.72 -0.55 7.97 6.65 2jwoA7 TRP 416 HA -0.02 0.07 0.41 -0.75 4.62 4.33 2jwoA7 TRP 416 HB2 -0.03 0.06 0.12 -0.04 3.23 3.34 2jwoA7 TRP 416 HB3 -0.02 0.01 0.17 -0.04 3.23 3.35 2jwoA7 TRP 416 HD1 -0.06 0.08 -0.00 -0.04 7.22 7.19 2jwoA7 TRP 416 HE1 -0.04 0.08 0.02 -0.04 10.20 10.22 2jwoA7 TRP 416 HE3 -0.15 0.17 -0.25 -0.04 7.59 7.33 2jwoA7 TRP 416 HZ2 -0.01 0.26 0.03 -0.04 7.44 7.67 2jwoA7 TRP 416 HZ3 -0.42 -0.03 -0.30 -0.04 7.13 6.34 2jwoA7 TRP 416 HH2 -0.01 0.06 -0.22 -0.04 7.19 6.97 2jwoA7 ILE 417 H 0.26 0.44 -0.36 -0.55 8.25 8.05 2jwoA7 ILE 417 HA 0.15 0.20 0.80 -0.75 4.18 4.58 2jwoA7 ILE 417 HB 0.10 -0.10 0.17 -0.04 1.89 2.01 2jwoA7 ILE 417 HG12 0.15 -0.10 -0.19 -0.04 1.49 1.31 2jwoA7 ILE 417 HG13 0.09 0.17 -0.23 -0.04 1.21 1.20 2jwoA7 ILE 417 HG23 0.07 0.04 -0.28 -0.04 0.93 0.71 2jwoA7 ILE 417 HD13 0.11 0.01 -0.00 -0.04 0.88 0.96 2jwoA7 THR 418 H 0.11 0.13 0.16 -0.55 8.28 8.13 2jwoA7 THR 418 HA 0.16 0.09 0.71 -0.75 4.39 4.59 2jwoA7 THR 418 HB 0.08 -0.03 0.12 -0.04 4.32 4.45 2jwoA7 THR 418 HG23 0.08 0.03 -0.02 -0.04 1.22 1.27 2jwoA7 CYS 419 H 0.12 0.00 0.26 -0.55 8.50 8.33 2jwoA7 CYS 419 HA 0.06 0.28 0.67 -0.75 4.58 4.84 2jwoA7 CYS 419 HB2 -0.15 -0.10 0.31 -0.04 2.97 2.98 2jwoA7 CYS 419 HB3 0.07 0.04 -0.34 -0.04 2.97 2.71 2jwoA7 CYS 420 H 0.08 0.09 0.27 -0.55 8.50 8.39 2jwoA7 CYS 420 HA 0.04 0.11 0.41 -0.75 4.58 4.39 2jwoA7 CYS 420 HB2 0.07 -0.08 -0.64 -0.04 2.97 2.29 2jwoA7 CYS 420 HB3 0.04 -0.11 -0.04 -0.04 2.97 2.82 2jwoA7 PRO 421 HA 0.01 0.14 0.52 -0.51 4.44 4.61 2jwoA7 PRO 421 HB2 -0.01 0.08 0.08 -0.04 2.28 2.40 2jwoA7 PRO 421 HB3 -0.02 0.04 0.12 -0.04 2.02 2.12 2jwoA7 PRO 421 HG2 -0.01 0.10 0.01 -0.04 2.03 2.08 2jwoA7 PRO 421 HG3 -0.04 0.05 0.07 -0.04 2.03 2.07 2jwoA7 PRO 421 HD2 -0.00 0.12 0.17 -0.04 3.68 3.93 2jwoA7 PRO 421 HD3 -0.04 0.09 0.20 -0.04 3.65 3.87 2jwoA7 THR 422 H 0.03 -0.02 -0.49 -0.55 8.28 7.25 2jwoA7 THR 422 HA 0.03 0.22 0.65 -0.75 4.39 4.54 2jwoA7 THR 422 HB 0.02 0.07 -0.19 -0.04 4.32 4.18 2jwoA7 THR 422 HG23 0.02 -0.01 -0.06 -0.04 1.22 1.14 2jwoA7 CYS 423 H 0.06 0.18 -0.09 -0.55 8.50 8.10 2jwoA7 CYS 423 HA 0.09 0.14 0.61 -0.75 4.58 4.67 2jwoA7 CYS 423 HB2 0.11 -0.12 0.11 -0.04 2.97 3.03 2jwoA7 CYS 423 HB3 0.11 0.10 0.19 -0.04 2.97 3.32 2jwoA7 ASP 424 H 0.09 0.06 0.10 -0.55 8.40 8.10 2jwoA7 ASP 424 HA 0.08 0.19 0.55 -0.75 4.63 4.69 2jwoA7 ASP 424 HB2 0.06 0.01 0.11 -0.04 2.71 2.85 2jwoA7 ASP 424 HB3 0.05 0.11 -0.23 -0.04 2.70 2.59 2jwoA7 VAL 425 H 0.08 0.04 0.07 -0.55 8.24 7.88 2jwoA7 VAL 425 HA 0.10 0.03 0.45 -0.75 4.13 3.96 2jwoA7 VAL 425 HB -0.09 0.22 0.20 -0.04 2.12 2.41 2jwoA7 VAL 425 HG13 -0.57 -0.03 -0.06 -0.04 0.97 0.27 2jwoA7 VAL 425 HG23 -0.58 -0.03 0.04 -0.04 0.95 0.33 2jwoA7 ASP 426 H 0.33 0.18 0.06 -0.55 8.40 8.42 2jwoA7 ASP 426 HA 0.20 0.05 0.47 -0.75 4.63 4.60 2jwoA7 ASP 426 HB2 0.09 0.17 -0.74 -0.04 2.71 2.20 2jwoA7 ASP 426 HB3 0.02 -0.10 -0.06 -0.04 2.70 2.52 2jwoA7 ILE 427 H -1.70 0.21 0.11 -0.55 8.25 6.32 2jwoA7 ILE 427 HA -0.03 0.08 0.34 -0.75 4.18 3.81 2jwoA7 ILE 427 HB -2.01 0.00 0.11 -0.04 1.89 -0.05 2jwoA7 ILE 427 HG12 -0.21 0.01 -0.06 -0.04 1.49 1.20 2jwoA7 ILE 427 HG13 -0.07 0.09 0.02 -0.04 1.21 1.22 2jwoA7 ILE 427 HG23 -0.73 0.02 0.02 -0.04 0.93 0.19 2jwoA7 ILE 427 HD13 0.22 -0.00 -0.01 -0.04 0.88 1.05 2jwoA7 ASN 428 H -0.28 0.01 -0.38 -0.55 8.53 7.34 2jwoA7 ASN 428 HA -0.08 0.07 0.34 -0.75 4.76 4.33 2jwoA7 ASN 428 HB2 -0.12 -0.09 0.05 -0.04 2.88 2.68 2jwoA7 ASN 428 HB3 -0.04 0.07 -0.10 -0.04 2.79 2.67 2jwoA7 ASN 428 HD21 -0.03 0.01 -0.02 -0.04 7.03 6.94 2jwoA7 ASN 428 HD22 -0.04 0.00 0.01 -0.04 7.74 7.67 2jwoA7 THR 429 H 0.03 0.39 -0.49 -0.55 8.28 7.67 2jwoA7 THR 429 HA 0.02 0.17 0.76 -0.75 4.39 4.58 2jwoA7 THR 429 HB 0.04 -0.04 0.13 -0.04 4.32 4.42 2jwoA7 THR 429 HG23 0.01 0.01 -0.24 -0.04 1.22 0.95 2jwoA7 TRP 430 H 0.21 0.18 0.05 -0.55 7.97 7.87 2jwoA7 TRP 430 HA 0.04 0.14 0.84 -0.75 4.62 4.88 2jwoA7 TRP 430 HB2 0.22 -0.14 -0.17 -0.04 3.23 3.09 2jwoA7 TRP 430 HB3 0.31 -0.07 -0.28 -0.04 3.23 3.16 2jwoA7 TRP 430 HD1 0.04 0.04 0.00 -0.04 7.22 7.26 2jwoA7 TRP 430 HE1 0.04 -0.09 0.00 -0.04 10.20 10.11 2jwoA7 TRP 430 HE3 0.48 0.06 -0.53 -0.04 7.59 7.57 2jwoA7 TRP 430 HZ2 0.27 -0.17 -0.09 -0.04 7.44 7.41 2jwoA7 TRP 430 HZ3 0.27 -0.06 -0.65 -0.04 7.13 6.64 2jwoA7 TRP 430 HH2 0.21 -0.03 -0.30 -0.04 7.19 7.02 2jwoA7 VAL 431 H -1.94 0.14 0.13 -0.55 8.24 6.03 2jwoA7 VAL 431 HA -0.11 0.19 0.61 -0.75 4.13 4.07 2jwoA7 VAL 431 HB -0.20 0.07 -0.02 -0.04 2.12 1.93 2jwoA7 VAL 431 HG13 -0.10 0.03 -0.34 -0.04 0.97 0.52 2jwoA7 VAL 431 HG23 -0.42 -0.03 -0.20 -0.04 0.95 0.26 2jwoA7 PRO 432 HA 0.08 -0.07 0.44 -0.51 4.44 4.39 2jwoA7 PRO 432 HB2 0.08 0.17 0.15 -0.04 2.28 2.63 2jwoA7 PRO 432 HB3 0.24 -0.17 0.19 -0.04 2.02 2.25 2jwoA7 PRO 432 HG2 -0.01 0.08 0.17 -0.04 2.03 2.23 2jwoA7 PRO 432 HG3 0.09 0.07 0.13 -0.04 2.03 2.28 2jwoA7 PRO 432 HD2 -0.08 0.16 0.18 -0.04 3.68 3.90 2jwoA7 PRO 432 HD3 0.11 0.15 0.16 -0.04 3.65 4.03 2jwoA7 PHE 433 H -0.24 0.09 0.29 -0.55 8.34 7.92 2jwoA7 PHE 433 HA -0.29 0.21 0.71 -0.75 4.62 4.50 2jwoA7 PHE 433 HB2 -0.65 0.08 0.10 -0.04 3.15 2.64 2jwoA7 PHE 433 HB3 -0.90 -0.09 0.01 -0.04 3.06 2.04 2jwoA7 PHE 433 HD2 -0.30 -0.03 -0.09 -0.04 7.28 6.83 2jwoA7 PHE 433 HE2 -0.12 -0.00 -0.01 -0.04 7.38 7.21 2jwoA7 PHE 433 HZ -0.09 0.02 0.00 -0.04 7.32 7.21 2jwoA7 TYR 434 H -0.08 -0.04 0.13 -0.55 8.29 7.76 2jwoA7 TYR 434 HA 0.07 0.09 0.66 -0.75 4.56 4.63 2jwoA7 TYR 434 HB2 0.18 0.05 0.05 -0.04 3.06 3.30 2jwoA7 TYR 434 HB3 0.12 0.01 0.09 -0.04 2.98 3.16 2jwoA7 TYR 434 HD2 0.28 0.12 0.09 -0.04 7.15 7.59 2jwoA7 TYR 434 HE2 0.36 -0.01 0.01 -0.04 6.85 7.17 2jwoA7 SER 435 H 0.15 0.11 0.19 -0.55 8.46 8.37 2jwoA7 SER 435 HA 0.06 0.21 0.56 -0.75 4.49 4.56 2jwoA7 SER 435 HB2 0.05 -0.06 0.18 -0.04 3.95 4.08 2jwoA7 SER 435 HB3 0.05 0.05 -0.01 -0.04 3.93 3.97 2jwoA7 THR 436 H 0.14 -0.02 -0.08 -0.55 8.28 7.77 2jwoA7 THR 436 HA 0.07 0.21 0.63 -0.75 4.39 4.55 2jwoA7 THR 436 HB 0.05 0.05 0.18 -0.04 4.32 4.56 2jwoA7 THR 436 HG23 0.05 0.01 -0.05 -0.04 1.22 1.19 2jwoA7 GLU 437 H 0.17 0.30 -0.78 -0.55 8.60 7.73 2jwoA7 GLU 437 HA 0.13 0.18 0.78 -0.75 4.29 4.63 2jwoA7 GLU 437 HB2 0.40 -0.06 0.01 -0.04 2.09 2.41 2jwoA7 GLU 437 HB3 0.32 0.20 -0.01 -0.04 1.99 2.46 2jwoA7 GLU 437 HG2 0.15 -0.13 -0.73 -0.04 2.34 1.59 2jwoA7 GLU 437 HG3 0.19 -0.16 -0.05 -0.04 2.34 2.28 2jwoA7 LEU 438 H 0.13 0.19 -0.02 -0.55 8.37 8.12 2jwoA7 LEU 438 HA 0.14 0.17 0.67 -0.75 4.35 4.58 2jwoA7 LEU 438 HB2 0.09 -0.03 0.12 -0.04 1.64 1.78 2jwoA7 LEU 438 HB3 0.10 0.03 0.11 -0.04 1.64 1.85 2jwoA7 LEU 438 HG 0.07 0.01 -0.02 -0.04 1.64 1.66 2jwoA7 LEU 438 HD13 0.08 0.02 -0.02 -0.04 0.93 0.97 2jwoA7 LEU 438 HD23 0.08 0.01 -0.21 -0.04 0.89 0.72 2jwoA7 ASN 439 H 0.26 0.31 0.03 -0.55 8.53 8.58 2jwoA7 ASN 439 HA 0.52 -0.01 0.26 -0.75 4.76 4.77 2jwoA7 ASN 439 HB2 0.21 -0.03 -0.38 -0.04 2.88 2.64 2jwoA7 ASN 439 HB3 0.29 0.07 0.19 -0.04 2.79 3.29 2jwoA7 ASN 439 HD21 0.23 0.04 0.00 -0.04 7.03 7.26 2jwoA7 ASN 439 HD22 0.29 -0.04 0.03 -0.04 7.74 7.97 2jwoA7 LYS 440 H 0.54 0.11 -0.30 -0.55 8.42 8.22 2jwoA7 LYS 440 HA -0.66 0.09 0.48 -0.75 4.32 3.48 2jwoA7 LYS 440 HB2 -0.20 0.01 -0.02 -0.04 1.87 1.62 2jwoA7 LYS 440 HB3 -0.03 0.23 -0.31 -0.04 1.79 1.64 2jwoA7 LYS 440 HG2 0.16 -0.18 -0.52 -0.04 1.46 0.89 2jwoA7 LYS 440 HG3 0.09 -0.02 -0.29 -0.04 1.46 1.20 2jwoA7 LYS 440 HD2 0.02 0.08 -0.07 -0.04 1.69 1.67 2jwoA7 LYS 440 HD3 0.08 -0.13 -0.03 -0.04 1.68 1.55 2jwoA7 LYS 440 HE2 0.06 0.00 -0.02 -0.04 2.99 2.99 2jwoA7 LYS 440 HE3 0.07 0.04 -0.12 -0.04 2.99 2.93 2jwoA7 PRO 441 HA 0.50 0.01 0.47 -0.51 4.44 4.91 2jwoA7 PRO 441 HB2 -0.01 -0.04 -0.04 -0.04 2.28 2.15 2jwoA7 PRO 441 HB3 -0.49 0.03 0.06 -0.04 2.02 1.58 2jwoA7 PRO 441 HG2 -0.30 0.04 0.14 -0.04 2.03 1.86 2jwoA7 PRO 441 HG3 -0.99 0.10 0.02 -0.04 2.03 1.12 2jwoA7 PRO 441 HD2 -1.02 0.07 0.18 -0.04 3.68 2.87 2jwoA7 PRO 441 HD3 -2.10 0.15 0.05 -0.04 3.65 1.70 2jwoA7 ALA 442 H -0.15 0.05 0.15 -0.55 8.40 7.90 2jwoA7 ALA 442 HA -0.11 0.14 0.41 -0.75 4.34 4.02 2jwoA7 ALA 442 HB3 -0.53 0.00 0.16 -0.04 1.41 1.00 2jwoA7 MET 443 H -0.39 0.48 0.24 -0.55 8.47 8.25 2jwoA7 MET 443 HA -0.25 -0.13 0.18 -0.75 4.52 3.56 2jwoA7 MET 443 HB2 -2.00 0.04 0.09 -0.04 2.15 0.23 2jwoA7 MET 443 HB3 -0.47 0.08 -0.10 -0.04 2.03 1.50 2jwoA7 MET 443 HG2 -0.60 -0.14 -0.54 -0.04 2.63 1.31 2jwoA7 MET 443 HG3 -1.12 0.01 -0.07 -0.04 2.56 1.33 2jwoA7 MET 443 HE3 -0.37 0.03 -0.10 -0.04 2.10 1.62 2jwoA7 ILE 444 H -0.13 0.55 0.29 -0.55 8.25 8.41 2jwoA7 ILE 444 HA -0.29 0.16 0.66 -0.75 4.18 3.95 2jwoA7 ILE 444 HB -0.35 0.01 -0.32 -0.04 1.89 1.18 2jwoA7 ILE 444 HG12 -1.00 0.06 0.11 -0.04 1.49 0.62 2jwoA7 ILE 444 HG13 -0.48 0.05 0.16 -0.04 1.21 0.89 2jwoA7 ILE 444 HG23 -0.48 0.02 -0.18 -0.04 0.93 0.25 2jwoA7 ILE 444 HD13 -0.75 -0.01 -0.03 -0.04 0.88 0.05 2jwoA7 TYR 445 H -0.63 0.21 0.18 -0.55 8.29 7.50 2jwoA7 TYR 445 HA -0.92 0.36 1.12 -0.75 4.56 4.37 2jwoA7 TYR 445 HB2 -1.48 -0.07 -0.14 -0.04 3.06 1.33 2jwoA7 TYR 445 HB3 -0.63 0.02 0.01 -0.04 2.98 2.33 2jwoA7 TYR 445 HD2 -1.62 -0.00 -0.18 -0.04 7.15 5.30 2jwoA7 TYR 445 HE2 -0.06 0.02 -0.06 -0.04 6.85 6.71 2jwoA7 CYS 446 H -1.04 0.42 0.33 -0.55 8.50 7.66 2jwoA7 CYS 446 HA -0.14 0.30 0.78 -0.75 4.58 4.77 2jwoA7 CYS 446 HB2 -0.38 0.02 0.08 -0.04 2.97 2.65 2jwoA7 CYS 446 HB3 -0.19 -0.24 0.23 -0.04 2.97 2.73 2jwoA7 SER 447 H -0.19 0.21 0.15 -0.55 8.46 8.08 2jwoA7 SER 447 HA -0.03 0.25 0.70 -0.75 4.49 4.66 2jwoA7 SER 447 HB2 -0.29 -0.02 0.15 -0.04 3.95 3.74 2jwoA7 SER 447 HB3 -0.20 0.05 -0.02 -0.04 3.93 3.72 2jwoA7 HIS 448 H 0.15 0.01 -0.39 -0.55 8.41 7.64 2jwoA7 HIS 448 HA 0.16 0.21 0.81 -0.75 4.63 5.05 2jwoA7 HIS 448 HB2 0.22 0.02 -0.02 -0.04 3.26 3.45 2jwoA7 HIS 448 HB3 -0.27 -0.10 0.09 -0.04 3.20 2.88 2jwoA7 HIS 448 HD2 -0.07 0.11 -0.02 -0.04 6.97 6.95 2jwoA7 HIS 448 HE1 -0.09 0.00 -0.05 -0.04 7.75 7.56 2jwoA7 GLY 449 H -0.26 0.21 0.06 -0.55 8.43 7.89 2jwoA7 GLY 449 HA2 -0.13 0.06 0.31 -0.51 4.01 3.74 2jwoA7 GLY 449 HA3 -0.13 -0.04 0.41 -0.51 4.01 3.75 2jwoA7 ASP 450 H -0.01 0.07 0.22 -0.55 8.40 8.13 2jwoA7 ASP 450 HA 0.04 0.08 0.49 -0.75 4.63 4.48 2jwoA7 ASP 450 HB2 0.02 -0.08 0.13 -0.04 2.71 2.75 2jwoA7 ASP 450 HB3 0.05 0.03 0.04 -0.04 2.70 2.77 2jwoA7 GLY 451 H 0.03 0.18 -0.12 -0.55 8.43 7.97 2jwoA7 GLY 451 HA2 -0.03 -0.23 0.25 -0.51 4.01 3.49 2jwoA7 GLY 451 HA3 0.04 0.30 0.49 -0.51 4.01 4.33 2jwoA7 HIS 452 H -0.34 -0.01 0.22 -0.55 8.41 7.73 2jwoA7 HIS 452 HA -0.24 0.27 0.88 -0.75 4.63 4.79 2jwoA7 HIS 452 HB2 -0.04 0.03 0.09 -0.04 3.26 3.31 2jwoA7 HIS 452 HB3 -0.06 0.05 -0.11 -0.04 3.20 3.04 2jwoA7 HIS 452 HD2 -0.01 0.09 -0.16 -0.04 6.97 6.84 2jwoA7 HIS 452 HE1 0.33 -0.09 -0.03 -0.04 7.75 7.92 2jwoA7 TRP 453 H 0.20 0.15 0.18 -0.55 7.97 7.95 2jwoA7 TRP 453 HA -0.22 0.43 1.03 -0.75 4.62 5.11 2jwoA7 TRP 453 HB2 0.06 -0.05 0.19 -0.04 3.23 3.39 2jwoA7 TRP 453 HB3 0.02 -0.02 0.01 -0.04 3.23 3.20 2jwoA7 TRP 453 HD1 0.29 -0.02 -0.06 -0.04 7.22 7.39 2jwoA7 TRP 453 HE1 0.06 0.01 -0.08 -0.04 10.20 10.16 2jwoA7 TRP 453 HE3 -0.25 -0.08 -0.05 -0.04 7.59 7.17 2jwoA7 TRP 453 HZ2 -0.08 0.00 -0.09 -0.04 7.44 7.22 2jwoA7 TRP 453 HZ3 -0.21 0.11 -0.56 -0.04 7.13 6.43 2jwoA7 TRP 453 HH2 -0.08 0.01 -0.12 -0.04 7.19 6.96 2jwoA7 VAL 454 H -0.19 0.59 0.30 -0.55 8.24 8.39 2jwoA7 VAL 454 HA -0.25 0.16 0.78 -0.75 4.13 4.06 2jwoA7 VAL 454 HB -0.08 -0.01 0.15 -0.04 2.12 2.15 2jwoA7 VAL 454 HG13 -0.09 0.03 -0.27 -0.04 0.97 0.59 2jwoA7 VAL 454 HG23 -0.28 0.02 -0.14 -0.04 0.95 0.52 2jwoA7 HIS 455 H -0.49 0.10 0.09 -0.55 8.41 7.57 2jwoA7 HIS 455 HA -0.14 0.08 0.25 -0.75 4.63 4.06 2jwoA7 HIS 455 HB2 0.03 -0.03 -0.02 -0.04 3.26 3.20 2jwoA7 HIS 455 HB3 0.04 -0.11 0.03 -0.04 3.20 3.12 2jwoA7 HIS 455 HD2 -0.26 -0.02 -0.02 -0.04 6.97 6.62 2jwoA7 HIS 455 HE1 0.04 0.37 -0.04 -0.04 7.75 8.06 2jwoA7 ALA 456 H 0.12 0.06 0.01 -0.55 8.40 8.03 2jwoA7 ALA 456 HA 0.11 0.25 0.68 -0.75 4.34 4.63 2jwoA7 ALA 456 HB3 0.04 0.04 0.03 -0.04 1.41 1.48 2jwoA7 GLN 457 H 0.30 0.08 0.08 -0.55 8.47 8.38 2jwoA7 GLN 457 HA 0.18 0.27 0.40 -0.75 4.36 4.45 2jwoA7 GLN 457 HB2 0.39 -0.03 0.11 -0.04 2.15 2.57 2jwoA7 GLN 457 HB3 0.28 -0.06 0.02 -0.04 2.02 2.22 2jwoA7 GLN 457 HG2 0.06 0.05 -0.14 -0.04 2.40 2.33 2jwoA7 GLN 457 HG3 0.10 0.10 0.09 -0.04 2.39 2.64 2jwoA7 GLN 457 HE21 0.06 -0.06 -0.01 -0.04 6.97 6.92 2jwoA7 GLN 457 HE22 -0.56 0.03 0.00 -0.04 7.69 7.12 2jwoA7 CYS 458 H 0.19 -0.10 -0.74 -0.55 8.50 7.31 2jwoA7 CYS 458 HA 0.10 0.08 0.24 -0.75 4.58 4.25 2jwoA7 CYS 458 HB2 0.19 -0.06 -0.24 -0.04 2.97 2.82 2jwoA7 CYS 458 HB3 0.14 0.04 -0.17 -0.04 2.97 2.94 2jwoA7 MET 459 H 0.11 0.36 -0.57 -0.55 8.47 7.83 2jwoA7 MET 459 HA 0.06 0.05 0.56 -0.75 4.52 4.44 2jwoA7 MET 459 HB2 0.11 0.17 0.16 -0.04 2.15 2.55 2jwoA7 MET 459 HB3 0.06 0.05 -0.00 -0.04 2.03 2.10 2jwoA7 MET 459 HG2 0.08 -0.06 -0.07 -0.04 2.63 2.54 2jwoA7 MET 459 HG3 0.06 -0.04 -0.04 -0.04 2.56 2.50 2jwoA7 MET 459 HE3 0.04 -0.10 -0.04 -0.04 2.10 1.96 2jwoA7 ASP 460 H 0.07 0.05 0.07 -0.55 8.40 8.04 2jwoA7 ASP 460 HA 0.04 0.14 0.35 -0.75 4.63 4.41 2jwoA7 ASP 460 HB2 0.02 0.25 -0.22 -0.04 2.71 2.72 2jwoA7 ASP 460 HB3 0.02 -0.05 -0.09 -0.04 2.70 2.54 2jwoA7 LEU 461 H 0.10 0.16 0.12 -0.55 8.37 8.20 2jwoA7 LEU 461 HA 0.05 0.20 0.90 -0.75 4.35 4.75 2jwoA7 LEU 461 HB2 0.14 -0.01 -0.10 -0.04 1.64 1.64 2jwoA7 LEU 461 HB3 0.10 -0.06 -0.01 -0.04 1.64 1.62 2jwoA7 LEU 461 HG 0.00 0.17 -0.42 -0.04 1.64 1.35 2jwoA7 LEU 461 HD13 0.06 0.02 -0.08 -0.04 0.93 0.88 2jwoA7 LEU 461 HD23 -0.12 0.02 -0.10 -0.04 0.89 0.65 2jwoA7 GLU 462 H 0.09 0.05 0.15 -0.55 8.60 8.34 2jwoA7 GLU 462 HA 0.20 0.29 0.85 -0.75 4.29 4.89 2jwoA7 GLU 462 HB2 0.08 0.06 0.08 -0.04 2.09 2.27 2jwoA7 GLU 462 HB3 0.10 -0.19 0.14 -0.04 1.99 2.00 2jwoA7 GLU 462 HG2 0.15 -0.04 0.12 -0.04 2.34 2.53 2jwoA7 GLU 462 HG3 0.13 0.14 -0.01 -0.04 2.34 2.56 2jwoA7 GLU 463 H 0.20 0.26 0.16 -0.55 8.60 8.67 2jwoA7 GLU 463 HA 0.32 0.08 0.40 -0.75 4.29 4.33 2jwoA7 GLU 463 HB2 0.18 0.01 0.13 -0.04 2.09 2.37 2jwoA7 GLU 463 HB3 0.21 0.07 0.14 -0.04 1.99 2.37 2jwoA7 GLU 463 HG2 0.09 -0.27 0.16 -0.04 2.34 2.27 2jwoA7 GLU 463 HG3 0.06 0.07 -0.07 -0.04 2.34 2.35 2jwoA7 ARG 464 H 0.10 0.02 -0.31 -0.55 8.46 7.72 2jwoA7 ARG 464 HA 0.08 0.18 0.53 -0.75 4.34 4.38 2jwoA7 ARG 464 HB2 0.05 -0.06 0.15 -0.04 1.90 2.00 2jwoA7 ARG 464 HB3 0.03 0.08 0.04 -0.04 1.80 1.92 2jwoA7 ARG 464 HG2 0.04 0.06 0.03 -0.04 1.67 1.76 2jwoA7 ARG 464 HG3 0.04 -0.01 -0.00 -0.04 1.67 1.66 2jwoA7 ARG 464 HD2 0.02 0.06 0.01 -0.04 3.22 3.27 2jwoA7 ARG 464 HD3 0.02 -0.02 0.03 -0.04 3.22 3.21 2jwoA7 THR 465 H 0.06 0.06 0.03 -0.55 8.28 7.88 2jwoA7 THR 465 HA -0.00 0.08 0.36 -0.75 4.39 4.08 2jwoA7 THR 465 HB 0.06 -0.09 0.13 -0.04 4.32 4.38 2jwoA7 THR 465 HG23 -0.06 0.05 0.01 -0.04 1.22 1.17 2jwoA7 LEU 466 H 0.13 0.29 -0.56 -0.55 8.37 7.69 2jwoA7 LEU 466 HA 0.23 0.06 0.34 -0.75 4.35 4.22 2jwoA7 LEU 466 HB2 0.14 0.20 0.05 -0.04 1.64 1.99 2jwoA7 LEU 466 HB3 0.08 0.06 -0.02 -0.04 1.64 1.72 2jwoA7 LEU 466 HG 0.16 -0.04 -0.04 -0.04 1.64 1.68 2jwoA7 LEU 466 HD13 -0.12 0.00 -0.03 -0.04 0.93 0.74 2jwoA7 LEU 466 HD23 0.00 0.03 -0.02 -0.04 0.89 0.86 2jwoA7 ILE 467 H 0.11 0.31 -0.20 -0.55 8.25 7.93 2jwoA7 ILE 467 HA 0.06 0.06 0.45 -0.75 4.18 4.00 2jwoA7 ILE 467 HB 0.09 0.19 0.35 -0.04 1.89 2.48 2jwoA7 ILE 467 HG12 0.04 0.01 0.04 -0.04 1.49 1.54 2jwoA7 ILE 467 HG13 0.05 -0.02 0.08 -0.04 1.21 1.28 2jwoA7 ILE 467 HG23 0.08 -0.01 -0.04 -0.04 0.93 0.91 2jwoA7 ILE 467 HD13 0.05 -0.01 0.04 -0.04 0.88 0.92 2jwoA7 HIS 468 H 0.19 0.60 -0.03 -0.55 8.41 8.62 2jwoA7 HIS 468 HA 0.02 0.02 0.38 -0.75 4.63 4.31 2jwoA7 HIS 468 HB2 0.02 -0.03 0.06 -0.04 3.26 3.27 2jwoA7 HIS 468 HB3 0.03 -0.02 0.15 -0.04 3.20 3.32 2jwoA7 HIS 468 HD2 0.01 -0.01 -0.02 -0.04 6.97 6.90 2jwoA7 HIS 468 HE1 -0.03 -0.00 -0.06 -0.04 7.75 7.62 2jwoA7 LEU 469 H 0.24 0.72 -0.11 -0.55 8.37 8.68 2jwoA7 LEU 469 HA -0.23 -0.04 0.41 -0.75 4.35 3.73 2jwoA7 LEU 469 HB2 0.24 0.21 0.21 -0.04 1.64 2.26 2jwoA7 LEU 469 HB3 0.33 0.01 0.01 -0.04 1.64 1.95 2jwoA7 LEU 469 HG 0.14 -0.06 0.03 -0.04 1.64 1.72 2jwoA7 LEU 469 HD13 -0.48 -0.03 -0.06 -0.04 0.93 0.32 2jwoA7 LEU 469 HD23 -0.07 -0.01 -0.01 -0.04 0.89 0.77 2jwoA7 SER 470 H 0.02 0.26 -0.78 -0.55 8.46 7.41 2jwoA7 SER 470 HA -0.01 0.09 0.67 -0.75 4.49 4.48 2jwoA7 SER 470 HB2 0.03 0.14 0.26 -0.04 3.95 4.34 2jwoA7 SER 470 HB3 0.00 -0.07 0.05 -0.04 3.93 3.86 2jwoA7 GLU 471 H -0.07 0.42 -0.10 -0.55 8.60 8.31 2jwoA7 GLU 471 HA -0.02 0.01 0.51 -0.75 4.29 4.03 2jwoA7 GLU 471 HB2 -0.08 0.21 0.30 -0.04 2.09 2.47 2jwoA7 GLU 471 HB3 -0.05 -0.08 0.02 -0.04 1.99 1.84 2jwoA7 GLU 471 HG2 -0.01 -0.05 0.06 -0.04 2.34 2.30 2jwoA7 GLU 471 HG3 -0.00 0.02 0.02 -0.04 2.34 2.33 2jwoA7 GLY 472 H -0.11 0.28 -0.21 -0.55 8.43 7.84 2jwoA7 GLY 472 HA2 -0.04 0.16 0.78 -0.51 4.01 4.40 2jwoA7 GLY 472 HA3 -0.07 -0.04 0.21 -0.51 4.01 3.60 2jwoA7 SER 473 H -0.04 0.12 0.06 -0.55 8.46 8.05 2jwoA7 SER 473 HA -0.04 0.15 0.47 -0.75 4.49 4.32 2jwoA7 SER 473 HB2 -0.03 -0.04 0.20 -0.04 3.95 4.04 2jwoA7 SER 473 HB3 -0.04 0.03 0.15 -0.04 3.93 4.03 2jwoA7 ASN 474 H -0.04 0.79 0.11 -0.55 8.53 8.85 2jwoA7 ASN 474 HA -0.02 0.02 0.44 -0.75 4.76 4.44 2jwoA7 ASN 474 HB2 -0.05 0.19 0.17 -0.04 2.88 3.15 2jwoA7 ASN 474 HB3 -0.02 -0.04 -0.06 -0.04 2.79 2.62 2jwoA7 ASN 474 HD21 0.03 -0.02 -0.03 -0.04 7.03 6.97 2jwoA7 ASN 474 HD22 -0.01 -0.02 -0.04 -0.04 7.74 7.63 2jwoA7 LYS 475 H -0.01 0.10 0.09 -0.55 8.42 8.05 2jwoA7 LYS 475 HA -0.12 0.13 0.43 -0.75 4.32 4.01 2jwoA7 LYS 475 HB2 0.03 -0.04 0.20 -0.04 1.87 2.02 2jwoA7 LYS 475 HB3 0.02 -0.00 0.19 -0.04 1.79 1.96 2jwoA7 LYS 475 HG2 -0.13 0.05 0.02 -0.04 1.46 1.36 2jwoA7 LYS 475 HG3 -0.01 0.01 0.03 -0.04 1.46 1.44 2jwoA7 LYS 475 HD2 0.28 -0.01 0.04 -0.04 1.69 1.97 2jwoA7 LYS 475 HD3 0.13 0.02 0.02 -0.04 1.68 1.81 2jwoA7 LYS 475 HE2 0.06 -0.00 0.02 -0.04 2.99 3.03 2jwoA7 LYS 475 HE3 0.04 -0.01 0.04 -0.04 2.99 3.02 2jwoA7 TYR 476 H 0.02 0.56 0.12 -0.55 8.29 8.44 2jwoA7 TYR 476 HA -0.03 -0.04 0.35 -0.75 4.56 4.09 2jwoA7 TYR 476 HB2 -0.09 0.11 0.15 -0.04 3.06 3.19 2jwoA7 TYR 476 HB3 -0.14 0.07 0.21 -0.04 2.98 3.07 2jwoA7 TYR 476 HD2 -0.06 0.03 -0.30 -0.04 7.15 6.78 2jwoA7 TYR 476 HE2 -0.02 -0.03 -0.11 -0.04 6.85 6.64 2jwoA7 TYR 477 H 0.03 0.17 0.27 -0.55 8.29 8.21 2jwoA7 TYR 477 HA 0.12 -0.09 0.86 -0.75 4.56 4.69 2jwoA7 TYR 477 HB2 0.01 0.03 0.19 -0.04 3.06 3.26 2jwoA7 TYR 477 HB3 0.06 0.04 -0.15 -0.04 2.98 2.88 2jwoA7 TYR 477 HD2 0.09 -0.10 0.02 -0.04 7.15 7.12 2jwoA7 TYR 477 HE2 0.10 -0.07 -0.23 -0.04 6.85 6.61 2jwoA7 CYS 478 H 0.29 0.01 0.06 -0.55 8.50 8.31 2jwoA7 CYS 478 HA 0.14 0.15 0.26 -0.75 4.58 4.37 2jwoA7 CYS 478 HB2 0.06 0.07 0.12 -0.04 2.97 3.18 2jwoA7 CYS 478 HB3 0.10 0.03 0.09 -0.04 2.97 3.15 2jwoA7 ASN 479 H 0.04 0.14 0.14 -0.55 8.53 8.30 2jwoA7 ASN 479 HA 0.01 0.23 0.63 -0.75 4.76 4.88 2jwoA7 ASN 479 HB2 0.03 0.02 0.08 -0.04 2.88 2.97 2jwoA7 ASN 479 HB3 -0.00 -0.05 0.14 -0.04 2.79 2.83 2jwoA7 ASN 479 HD21 0.02 0.08 0.05 -0.04 7.03 7.14 2jwoA7 ASN 479 HD22 0.00 0.02 0.01 -0.04 7.74 7.73 2jwoA7 GLU 480 H -0.13 0.08 0.05 -0.55 8.60 8.05 2jwoA7 GLU 480 HA -0.19 0.15 0.49 -0.75 4.29 3.99 2jwoA7 GLU 480 HB2 -0.24 -0.05 0.15 -0.04 2.09 1.91 2jwoA7 GLU 480 HB3 -0.85 0.04 -0.02 -0.04 1.99 1.12 2jwoA7 GLU 480 HG2 -0.23 0.03 0.15 -0.04 2.34 2.25 2jwoA7 GLU 480 HG3 -0.14 0.01 0.07 -0.04 2.34 2.24 2jwoA7 HIS 481 H -0.09 0.08 -0.97 -0.55 8.41 6.89 2jwoA7 HIS 481 HA -0.27 0.21 0.64 -0.75 4.63 4.46 2jwoA7 HIS 481 HB2 0.09 -0.12 -0.12 -0.04 3.26 3.08 2jwoA7 HIS 481 HB3 -0.15 0.06 0.06 -0.04 3.20 3.12 2jwoA7 HIS 481 HD2 -0.66 0.10 -0.00 -0.04 6.97 6.36 2jwoA7 HIS 481 HE1 -0.35 0.01 -0.09 -0.04 7.75 7.28 2jwoA7 VAL 482 H -0.06 0.20 -0.24 -0.55 8.24 7.59 2jwoA7 VAL 482 HA -0.10 0.15 0.60 -0.75 4.13 4.02 2jwoA7 VAL 482 HB 0.01 0.24 0.12 -0.04 2.12 2.45 2jwoA7 VAL 482 HG13 -0.03 -0.07 0.01 -0.04 0.97 0.84 2jwoA7 VAL 482 HG23 -0.00 -0.00 0.04 -0.04 0.95 0.94 2jwoA7 GLN 483 H -0.07 -0.09 -0.13 -0.55 8.47 7.63 2jwoA7 GLN 483 HA -0.07 0.22 0.85 -0.75 4.36 4.61 2jwoA7 GLN 483 HB2 -0.04 -0.03 -0.14 -0.04 2.15 1.90 2jwoA7 GLN 483 HB3 -0.04 -0.11 0.09 -0.04 2.02 1.92 2jwoA7 GLN 483 HG2 -0.02 -0.05 -0.03 -0.04 2.40 2.26 2jwoA7 GLN 483 HG3 -0.03 0.12 -0.03 -0.04 2.39 2.41 2jwoA7 GLN 483 HE21 -0.04 0.01 0.12 -0.04 6.97 7.03 2jwoA7 GLN 483 HE22 -0.03 -0.03 0.07 -0.04 7.69 7.67 2jwoA7 ILE 484 H -0.05 -0.03 0.05 -0.55 8.25 7.67 2jwoA7 ILE 484 HA -0.02 0.00 0.34 -0.75 4.18 3.75 2jwoA7 ILE 484 HB -0.00 0.28 -0.23 -0.04 1.89 1.90 2jwoA7 ILE 484 HG12 -0.03 0.13 0.03 -0.04 1.49 1.59 2jwoA7 ILE 484 HG13 -0.06 -0.30 -0.39 -0.04 1.21 0.42 2jwoA7 ILE 484 HG23 0.04 0.01 0.03 -0.04 0.93 0.97 2jwoA7 ILE 484 HD13 -0.05 0.02 -0.11 -0.04 0.88 0.70 2jwoA7 ALA 485 H 0.00 0.18 0.17 -0.55 8.40 8.20 2jwoA7 ALA 485 HA -0.00 0.18 0.83 -0.75 4.34 4.60 2jwoA7 ALA 485 HB3 -0.00 0.00 -0.09 -0.04 1.41 1.28 2jwoA7 ARG 486 H 0.00 0.06 0.10 -0.55 8.46 8.07 2jwoA7 ARG 486 HA 0.01 0.24 0.91 -0.75 4.34 4.74 2jwoA7 ARG 486 HB2 0.01 0.05 -0.12 -0.04 1.90 1.80 2jwoA7 ARG 486 HB3 0.00 -0.09 0.11 -0.04 1.80 1.78 2jwoA7 ARG 486 HG2 0.01 0.02 0.03 -0.04 1.67 1.68 2jwoA7 ARG 486 HG3 0.01 0.03 -0.02 -0.04 1.67 1.65 2jwoA7 ARG 486 HD2 0.00 0.02 -0.03 -0.04 3.22 3.17 2jwoA7 ARG 486 HD3 0.00 -0.07 -0.12 -0.04 3.22 3.00 2jwoA7 ALA 487 H 0.00 0.07 0.09 -0.55 8.40 8.01 2jwoA7 ALA 487 HA -0.00 0.04 0.21 -0.75 4.34 3.84 2jwoA7 ALA 487 HB3 0.00 0.07 -0.10 -0.04 1.41 1.34