============================================================================= 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 54.223 -13.990 -2.763 -99.200 -91.000 TYR 10 0.840 61.172 -6.798 0.950 -99.200 -91.000 TRP 11 1.040 65.636 -10.488 -4.604 -99.200 -91.000 TRP6 11 1.020 67.392 -9.181 -3.637 -99.200 -91.000 TRP 25 1.040 70.195 -4.796 -1.676 -99.200 -91.000 TRP6 25 1.020 69.960 -6.220 0.214 -99.200 -91.000 PHE 28 1.000 75.512 -0.657 4.033 -99.200 -91.000 TYR 29 0.840 68.585 -1.547 4.635 -99.200 -91.000 TYR 40 0.840 51.647 1.799 3.090 -99.200 -91.000 HIS 43 0.900 50.793 11.264 -3.680 -99.200 -91.000 HIS 47 0.900 54.735 3.723 -3.588 -99.200 -91.000 TRP 48 1.040 54.870 -2.491 1.689 -99.200 -91.000 TRP6 48 1.020 56.129 -1.802 3.609 -99.200 -91.000 HIS 50 0.900 63.808 -2.035 -3.527 -99.200 -91.000 HIS 63 0.900 61.693 7.449 13.422 -99.200 -91.000 TYR 71 0.840 60.246 8.183 4.205 -99.200 -91.000 TYR 72 0.840 54.194 12.614 1.877 -99.200 -91.000 HIS 76 0.900 54.128 8.783 -5.283 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jwoA11 GLY 406 HA2 0.01 -0.08 0.19 -0.51 4.01 3.62 2jwoA11 GLY 406 HA3 0.01 -0.07 0.20 -0.51 4.01 3.64 2jwoA11 PRO 407 HA 0.01 0.06 0.44 -0.51 4.44 4.43 2jwoA11 PRO 407 HB2 0.01 -0.02 -0.05 -0.04 2.28 2.17 2jwoA11 PRO 407 HB3 0.01 0.01 0.07 -0.04 2.02 2.07 2jwoA11 PRO 407 HG2 0.01 -0.01 0.02 -0.04 2.03 2.01 2jwoA11 PRO 407 HG3 0.01 0.01 0.05 -0.04 2.03 2.05 2jwoA11 PRO 407 HD2 0.01 0.20 0.17 -0.04 3.68 4.02 2jwoA11 PRO 407 HD3 0.01 0.06 0.14 -0.04 3.65 3.81 2jwoA11 LEU 408 H 0.01 0.09 0.07 -0.55 8.37 8.00 2jwoA11 LEU 408 HA 0.01 0.23 0.74 -0.75 4.35 4.58 2jwoA11 LEU 408 HB2 0.01 -0.02 0.12 -0.04 1.64 1.71 2jwoA11 LEU 408 HB3 0.01 -0.03 0.26 -0.04 1.64 1.84 2jwoA11 LEU 408 HG 0.02 0.08 0.03 -0.04 1.64 1.72 2jwoA11 LEU 408 HD13 0.01 0.02 -0.05 -0.04 0.93 0.86 2jwoA11 LEU 408 HD23 0.01 -0.02 0.03 -0.04 0.89 0.87 2jwoA11 GLY 409 H 0.01 0.27 -0.25 -0.55 8.43 7.92 2jwoA11 GLY 409 HA2 0.02 0.19 0.78 -0.51 4.01 4.49 2jwoA11 GLY 409 HA3 0.01 -0.08 0.28 -0.51 4.01 3.71 2jwoA11 SER 410 H 0.02 0.05 0.08 -0.55 8.46 8.06 2jwoA11 SER 410 HA 0.03 0.00 0.38 -0.75 4.49 4.15 2jwoA11 SER 410 HB2 0.02 0.16 -0.38 -0.04 3.95 3.71 2jwoA11 SER 410 HB3 0.03 0.01 0.09 -0.04 3.93 4.01 2jwoA11 PRO 411 HA 0.09 0.12 0.38 -0.51 4.44 4.52 2jwoA11 PRO 411 HB2 0.17 0.00 -0.09 -0.04 2.28 2.33 2jwoA11 PRO 411 HB3 0.08 0.04 0.02 -0.04 2.02 2.13 2jwoA11 PRO 411 HG2 0.03 0.02 0.06 -0.04 2.03 2.10 2jwoA11 PRO 411 HG3 -0.00 0.04 0.04 -0.04 2.03 2.07 2jwoA11 PRO 411 HD2 0.03 0.08 0.20 -0.04 3.68 3.94 2jwoA11 PRO 411 HD3 0.02 0.05 0.10 -0.04 3.65 3.78 2jwoA11 GLU 412 H 0.12 0.17 0.09 -0.55 8.60 8.43 2jwoA11 GLU 412 HA 0.11 0.16 0.83 -0.75 4.29 4.64 2jwoA11 GLU 412 HB2 0.05 0.11 -0.00 -0.04 2.09 2.21 2jwoA11 GLU 412 HB3 0.02 -0.02 0.23 -0.04 1.99 2.17 2jwoA11 GLU 412 HG2 0.07 -0.07 -0.16 -0.04 2.34 2.15 2jwoA11 GLU 412 HG3 0.07 0.03 -0.02 -0.04 2.34 2.38 2jwoA11 PHE 413 H 0.23 0.25 -0.06 -0.55 8.34 8.21 2jwoA11 PHE 413 HA -0.07 0.19 0.86 -0.75 4.62 4.84 2jwoA11 PHE 413 HB2 -0.03 0.00 0.05 -0.04 3.15 3.14 2jwoA11 PHE 413 HB3 -0.06 -0.00 0.13 -0.04 3.06 3.08 2jwoA11 PHE 413 HD2 -0.06 -0.06 -0.21 -0.04 7.28 6.91 2jwoA11 PHE 413 HE2 -0.05 -0.00 -0.05 -0.04 7.38 7.24 2jwoA11 PHE 413 HZ -0.03 0.00 -0.03 -0.04 7.32 7.22 2jwoA11 GLY 414 H -0.17 0.38 0.04 -0.55 8.43 8.13 2jwoA11 GLY 414 HA2 -0.16 0.13 0.51 -0.51 4.01 3.98 2jwoA11 GLY 414 HA3 -0.00 0.02 0.27 -0.51 4.01 3.79 2jwoA11 TYR 415 H -0.60 0.20 0.12 -0.55 8.29 7.47 2jwoA11 TYR 415 HA -0.33 0.16 0.54 -0.75 4.56 4.18 2jwoA11 TYR 415 HB2 -0.88 -0.00 0.16 -0.04 3.06 2.30 2jwoA11 TYR 415 HB3 -0.79 -0.05 0.13 -0.04 2.98 2.23 2jwoA11 TYR 415 HD2 -0.30 -0.05 0.02 -0.04 7.15 6.78 2jwoA11 TYR 415 HE2 -0.29 -0.01 -0.06 -0.04 6.85 6.45 2jwoA11 TRP 416 H -0.39 0.02 -0.53 -0.55 7.97 6.53 2jwoA11 TRP 416 HA -0.04 0.12 0.47 -0.75 4.62 4.42 2jwoA11 TRP 416 HB2 -0.01 0.03 0.12 -0.04 3.23 3.33 2jwoA11 TRP 416 HB3 -0.02 0.06 0.20 -0.04 3.23 3.43 2jwoA11 TRP 416 HD1 -0.01 0.07 0.01 -0.04 7.22 7.25 2jwoA11 TRP 416 HE1 -0.00 0.09 0.05 -0.04 10.20 10.30 2jwoA11 TRP 416 HE3 -0.19 0.25 -0.36 -0.04 7.59 7.25 2jwoA11 TRP 416 HZ2 -0.01 0.20 0.05 -0.04 7.44 7.64 2jwoA11 TRP 416 HZ3 -0.53 -0.00 -0.35 -0.04 7.13 6.20 2jwoA11 TRP 416 HH2 0.00 0.08 -0.21 -0.04 7.19 7.01 2jwoA11 ILE 417 H 0.19 0.42 -0.37 -0.55 8.25 7.95 2jwoA11 ILE 417 HA 0.10 0.22 0.79 -0.75 4.18 4.54 2jwoA11 ILE 417 HB 0.01 -0.06 0.17 -0.04 1.89 1.96 2jwoA11 ILE 417 HG12 -0.03 -0.00 -0.05 -0.04 1.49 1.36 2jwoA11 ILE 417 HG13 0.05 -0.08 -0.22 -0.04 1.21 0.92 2jwoA11 ILE 417 HG23 -0.05 -0.00 -0.21 -0.04 0.93 0.63 2jwoA11 ILE 417 HD13 -0.05 0.03 -0.01 -0.04 0.88 0.82 2jwoA11 THR 418 H 0.05 0.20 0.16 -0.55 8.28 8.14 2jwoA11 THR 418 HA 0.14 0.08 0.90 -0.75 4.39 4.75 2jwoA11 THR 418 HB 0.05 0.02 -0.01 -0.04 4.32 4.34 2jwoA11 THR 418 HG23 0.07 0.03 -0.05 -0.04 1.22 1.22 2jwoA11 CYS 419 H 0.13 0.04 0.24 -0.55 8.50 8.36 2jwoA11 CYS 419 HA 0.01 0.30 0.94 -0.75 4.58 5.08 2jwoA11 CYS 419 HB2 -0.16 -0.15 0.27 -0.04 2.97 2.88 2jwoA11 CYS 419 HB3 -0.25 0.01 0.07 -0.04 2.97 2.76 2jwoA11 CYS 420 H 0.09 -0.04 0.22 -0.55 8.50 8.22 2jwoA11 CYS 420 HA 0.03 0.17 0.71 -0.75 4.58 4.74 2jwoA11 CYS 420 HB2 0.04 0.13 0.06 -0.04 2.97 3.16 2jwoA11 CYS 420 HB3 0.06 -0.00 -0.19 -0.04 2.97 2.80 2jwoA11 PRO 421 HA 0.01 0.04 0.47 -0.51 4.44 4.46 2jwoA11 PRO 421 HB2 0.00 0.08 0.01 -0.04 2.28 2.33 2jwoA11 PRO 421 HB3 -0.01 0.04 0.11 -0.04 2.02 2.12 2jwoA11 PRO 421 HG2 0.00 0.07 0.10 -0.04 2.03 2.16 2jwoA11 PRO 421 HG3 -0.02 0.06 0.08 -0.04 2.03 2.11 2jwoA11 PRO 421 HD2 0.00 0.09 0.20 -0.04 3.68 3.93 2jwoA11 PRO 421 HD3 -0.02 0.13 0.17 -0.04 3.65 3.88 2jwoA11 THR 422 H 0.02 0.13 0.22 -0.55 8.28 8.11 2jwoA11 THR 422 HA 0.03 0.04 0.34 -0.75 4.39 4.05 2jwoA11 THR 422 HB 0.02 -0.01 0.13 -0.04 4.32 4.42 2jwoA11 THR 422 HG23 0.01 0.00 -0.26 -0.04 1.22 0.93 2jwoA11 CYS 423 H 0.05 0.16 -0.28 -0.55 8.50 7.89 2jwoA11 CYS 423 HA 0.08 0.04 0.29 -0.75 4.58 4.24 2jwoA11 CYS 423 HB2 0.10 0.03 0.22 -0.04 2.97 3.28 2jwoA11 CYS 423 HB3 0.11 0.06 0.16 -0.04 2.97 3.26 2jwoA11 ASP 424 H 0.09 0.05 0.08 -0.55 8.40 8.08 2jwoA11 ASP 424 HA 0.07 0.22 0.69 -0.75 4.63 4.86 2jwoA11 ASP 424 HB2 0.06 0.00 -0.01 -0.04 2.71 2.72 2jwoA11 ASP 424 HB3 0.06 -0.03 0.19 -0.04 2.70 2.88 2jwoA11 VAL 425 H 0.11 0.15 -0.05 -0.55 8.24 7.90 2jwoA11 VAL 425 HA 0.11 0.08 0.61 -0.75 4.13 4.17 2jwoA11 VAL 425 HB 0.01 0.16 0.22 -0.04 2.12 2.47 2jwoA11 VAL 425 HG13 -0.60 -0.01 -0.05 -0.04 0.97 0.27 2jwoA11 VAL 425 HG23 -0.43 -0.03 0.01 -0.04 0.95 0.46 2jwoA11 ASP 426 H 0.26 0.29 0.12 -0.55 8.40 8.52 2jwoA11 ASP 426 HA 0.02 0.10 0.59 -0.75 4.63 4.59 2jwoA11 ASP 426 HB2 0.04 0.09 -0.61 -0.04 2.71 2.20 2jwoA11 ASP 426 HB3 -0.06 -0.09 -0.07 -0.04 2.70 2.44 2jwoA11 ILE 427 H -2.06 0.22 0.12 -0.55 8.25 5.97 2jwoA11 ILE 427 HA 0.03 0.10 0.35 -0.75 4.18 3.90 2jwoA11 ILE 427 HB -1.50 -0.00 0.13 -0.04 1.89 0.47 2jwoA11 ILE 427 HG12 -0.08 0.01 -0.04 -0.04 1.49 1.34 2jwoA11 ILE 427 HG13 0.05 0.11 0.08 -0.04 1.21 1.41 2jwoA11 ILE 427 HG23 -0.57 0.01 -0.02 -0.04 0.93 0.32 2jwoA11 ILE 427 HD13 0.37 -0.00 0.00 -0.04 0.88 1.21 2jwoA11 ASN 428 H -0.31 0.01 -0.37 -0.55 8.53 7.32 2jwoA11 ASN 428 HA -0.08 0.06 0.34 -0.75 4.76 4.33 2jwoA11 ASN 428 HB2 -0.14 -0.08 0.05 -0.04 2.88 2.67 2jwoA11 ASN 428 HB3 -0.06 0.06 -0.09 -0.04 2.79 2.66 2jwoA11 ASN 428 HD21 -0.10 -0.05 0.02 -0.04 7.03 6.86 2jwoA11 ASN 428 HD22 -0.06 0.02 0.01 -0.04 7.74 7.67 2jwoA11 THR 429 H 0.02 0.30 -0.48 -0.55 8.28 7.57 2jwoA11 THR 429 HA 0.02 0.17 0.77 -0.75 4.39 4.61 2jwoA11 THR 429 HB 0.04 -0.03 0.14 -0.04 4.32 4.43 2jwoA11 THR 429 HG23 0.01 -0.03 -0.27 -0.04 1.22 0.89 2jwoA11 TRP 430 H 0.21 0.15 0.05 -0.55 7.97 7.83 2jwoA11 TRP 430 HA 0.05 0.13 0.84 -0.75 4.62 4.89 2jwoA11 TRP 430 HB2 0.19 -0.10 -0.13 -0.04 3.23 3.16 2jwoA11 TRP 430 HB3 0.29 -0.08 -0.30 -0.04 3.23 3.09 2jwoA11 TRP 430 HD1 0.04 0.03 0.00 -0.04 7.22 7.25 2jwoA11 TRP 430 HE1 0.00 -0.13 -0.00 -0.04 10.20 10.04 2jwoA11 TRP 430 HE3 0.45 0.06 -0.54 -0.04 7.59 7.51 2jwoA11 TRP 430 HZ2 0.10 -0.17 -0.17 -0.04 7.44 7.16 2jwoA11 TRP 430 HZ3 0.19 -0.01 -0.65 -0.04 7.13 6.62 2jwoA11 TRP 430 HH2 0.07 -0.01 -0.40 -0.04 7.19 6.82 2jwoA11 VAL 431 H -1.87 0.14 0.13 -0.55 8.24 6.09 2jwoA11 VAL 431 HA -0.13 0.18 0.58 -0.75 4.13 4.01 2jwoA11 VAL 431 HB -0.22 0.08 -0.03 -0.04 2.12 1.91 2jwoA11 VAL 431 HG13 -0.08 0.02 -0.32 -0.04 0.97 0.55 2jwoA11 VAL 431 HG23 -0.33 -0.03 -0.20 -0.04 0.95 0.34 2jwoA11 PRO 432 HA -0.10 -0.10 0.35 -0.51 4.44 4.08 2jwoA11 PRO 432 HB2 0.00 0.13 0.06 -0.04 2.28 2.43 2jwoA11 PRO 432 HB3 0.18 0.11 -0.09 -0.04 2.02 2.18 2jwoA11 PRO 432 HG2 -0.06 0.02 0.17 -0.04 2.03 2.11 2jwoA11 PRO 432 HG3 0.06 0.11 0.16 -0.04 2.03 2.33 2jwoA11 PRO 432 HD2 -0.12 0.12 0.17 -0.04 3.68 3.81 2jwoA11 PRO 432 HD3 0.08 0.12 0.16 -0.04 3.65 3.97 2jwoA11 PHE 433 H -0.40 0.02 0.25 -0.55 8.34 7.66 2jwoA11 PHE 433 HA -0.29 0.23 0.77 -0.75 4.62 4.58 2jwoA11 PHE 433 HB2 -0.66 0.07 0.02 -0.04 3.15 2.54 2jwoA11 PHE 433 HB3 -0.81 -0.11 0.00 -0.04 3.06 2.11 2jwoA11 PHE 433 HD2 -0.27 -0.03 -0.10 -0.04 7.28 6.84 2jwoA11 PHE 433 HE2 -0.11 -0.01 -0.01 -0.04 7.38 7.21 2jwoA11 PHE 433 HZ -0.08 0.01 0.00 -0.04 7.32 7.20 2jwoA11 TYR 434 H -0.29 -0.08 0.13 -0.55 8.29 7.50 2jwoA11 TYR 434 HA 0.09 0.08 0.55 -0.75 4.56 4.52 2jwoA11 TYR 434 HB2 0.11 -0.01 0.12 -0.04 3.06 3.23 2jwoA11 TYR 434 HB3 0.07 -0.02 0.18 -0.04 2.98 3.17 2jwoA11 TYR 434 HD2 0.19 0.11 0.07 -0.04 7.15 7.48 2jwoA11 TYR 434 HE2 0.23 -0.05 0.02 -0.04 6.85 7.02 2jwoA11 SER 435 H 0.17 0.08 0.18 -0.55 8.46 8.35 2jwoA11 SER 435 HA 0.04 0.26 0.61 -0.75 4.49 4.63 2jwoA11 SER 435 HB2 0.03 0.03 0.05 -0.04 3.95 4.02 2jwoA11 SER 435 HB3 0.06 -0.06 0.10 -0.04 3.93 3.99 2jwoA11 THR 436 H 0.13 -0.12 -0.04 -0.55 8.28 7.70 2jwoA11 THR 436 HA 0.04 0.22 0.69 -0.75 4.39 4.58 2jwoA11 THR 436 HB 0.02 0.05 -0.01 -0.04 4.32 4.34 2jwoA11 THR 436 HG23 0.03 0.01 -0.05 -0.04 1.22 1.17 2jwoA11 GLU 437 H 0.17 -0.12 -0.16 -0.55 8.60 7.94 2jwoA11 GLU 437 HA 0.08 0.10 0.57 -0.75 4.29 4.27 2jwoA11 GLU 437 HB2 0.36 -0.18 0.10 -0.04 2.09 2.34 2jwoA11 GLU 437 HB3 0.30 -0.01 -0.01 -0.04 1.99 2.23 2jwoA11 GLU 437 HG2 0.00 0.04 -0.24 -0.04 2.34 2.10 2jwoA11 GLU 437 HG3 -0.03 -0.01 -0.09 -0.04 2.34 2.18 2jwoA11 LEU 438 H 0.09 0.11 0.12 -0.55 8.37 8.15 2jwoA11 LEU 438 HA 0.09 0.19 0.48 -0.75 4.35 4.35 2jwoA11 LEU 438 HB2 0.07 -0.02 0.14 -0.04 1.64 1.80 2jwoA11 LEU 438 HB3 0.09 0.01 -0.02 -0.04 1.64 1.68 2jwoA11 LEU 438 HG 0.05 -0.01 -0.00 -0.04 1.64 1.64 2jwoA11 LEU 438 HD13 0.06 0.01 0.01 -0.04 0.93 0.96 2jwoA11 LEU 438 HD23 0.05 0.03 -0.10 -0.04 0.89 0.82 2jwoA11 ASN 439 H 0.16 0.02 -0.05 -0.55 8.53 8.11 2jwoA11 ASN 439 HA 0.44 0.17 0.51 -0.75 4.76 5.13 2jwoA11 ASN 439 HB2 0.18 -0.06 -0.16 -0.04 2.88 2.80 2jwoA11 ASN 439 HB3 0.30 -0.03 0.18 -0.04 2.79 3.20 2jwoA11 ASN 439 HD21 0.12 -0.08 -0.15 -0.04 7.03 6.88 2jwoA11 ASN 439 HD22 0.11 0.01 -0.01 -0.04 7.74 7.81 2jwoA11 LYS 440 H 0.34 0.20 -0.10 -0.55 8.42 8.30 2jwoA11 LYS 440 HA -1.03 0.13 0.53 -0.75 4.32 3.19 2jwoA11 LYS 440 HB2 -0.37 0.04 0.04 -0.04 1.87 1.54 2jwoA11 LYS 440 HB3 -0.17 0.12 -0.23 -0.04 1.79 1.46 2jwoA11 LYS 440 HG2 -0.03 -0.12 0.01 -0.04 1.46 1.27 2jwoA11 LYS 440 HG3 -0.11 0.12 -0.13 -0.04 1.46 1.30 2jwoA11 LYS 440 HD2 0.05 -0.01 -0.27 -0.04 1.69 1.42 2jwoA11 LYS 440 HD3 0.05 -0.13 0.01 -0.04 1.68 1.57 2jwoA11 LYS 440 HE2 0.05 0.05 -0.03 -0.04 2.99 3.01 2jwoA11 LYS 440 HE3 0.09 0.03 -0.06 -0.04 2.99 3.01 2jwoA11 PRO 441 HA 0.44 0.03 0.44 -0.51 4.44 4.84 2jwoA11 PRO 441 HB2 -0.08 -0.06 -0.06 -0.04 2.28 2.04 2jwoA11 PRO 441 HB3 -0.44 0.03 0.07 -0.04 2.02 1.64 2jwoA11 PRO 441 HG2 -0.55 0.05 0.09 -0.04 2.03 1.57 2jwoA11 PRO 441 HG3 -0.97 0.11 0.01 -0.04 2.03 1.14 2jwoA11 PRO 441 HD2 -1.24 0.07 0.17 -0.04 3.68 2.64 2jwoA11 PRO 441 HD3 -2.28 0.15 0.04 -0.04 3.65 1.52 2jwoA11 ALA 442 H -0.05 0.04 0.13 -0.55 8.40 7.97 2jwoA11 ALA 442 HA -0.45 0.21 0.70 -0.75 4.34 4.05 2jwoA11 ALA 442 HB3 -0.53 0.01 0.15 -0.04 1.41 1.00 2jwoA11 MET 443 H -0.50 0.26 -0.13 -0.55 8.47 7.55 2jwoA11 MET 443 HA 0.03 -0.04 -0.11 -0.75 4.52 3.65 2jwoA11 MET 443 HB2 0.16 0.04 -0.10 -0.04 2.15 2.20 2jwoA11 MET 443 HB3 0.36 -0.02 -0.28 -0.04 2.03 2.05 2jwoA11 MET 443 HG2 -0.13 -0.18 -0.34 -0.04 2.63 1.94 2jwoA11 MET 443 HG3 0.05 0.08 -0.12 -0.04 2.56 2.52 2jwoA11 MET 443 HE3 0.09 0.01 -0.08 -0.04 2.10 2.08 2jwoA11 ILE 444 H 0.14 0.51 0.30 -0.55 8.25 8.65 2jwoA11 ILE 444 HA 0.27 0.21 0.84 -0.75 4.18 4.76 2jwoA11 ILE 444 HB -0.29 0.06 0.00 -0.04 1.89 1.61 2jwoA11 ILE 444 HG12 -0.05 0.09 -0.09 -0.04 1.49 1.41 2jwoA11 ILE 444 HG13 -0.11 -0.16 0.06 -0.04 1.21 0.96 2jwoA11 ILE 444 HG23 -0.14 0.02 -0.18 -0.04 0.93 0.59 2jwoA11 ILE 444 HD13 -0.12 -0.01 -0.16 -0.04 0.88 0.55 2jwoA11 TYR 445 H -0.36 0.19 0.13 -0.55 8.29 7.70 2jwoA11 TYR 445 HA -1.03 0.34 0.78 -0.75 4.56 3.89 2jwoA11 TYR 445 HB2 -1.53 -0.05 0.02 -0.04 3.06 1.46 2jwoA11 TYR 445 HB3 -0.52 -0.00 0.20 -0.04 2.98 2.62 2jwoA11 TYR 445 HD2 -0.87 -0.00 -0.17 -0.04 7.15 6.07 2jwoA11 TYR 445 HE2 -0.16 -0.03 -0.04 -0.04 6.85 6.58 2jwoA11 CYS 446 H -0.73 0.43 0.33 -0.55 8.50 7.98 2jwoA11 CYS 446 HA -0.04 0.24 0.42 -0.75 4.58 4.44 2jwoA11 CYS 446 HB2 -0.45 0.07 0.14 -0.04 2.97 2.69 2jwoA11 CYS 446 HB3 -0.04 -0.13 0.16 -0.04 2.97 2.91 2jwoA11 SER 447 H -0.06 0.13 0.23 -0.55 8.46 8.21 2jwoA11 SER 447 HA 0.01 0.23 0.82 -0.75 4.49 4.79 2jwoA11 SER 447 HB2 -0.52 0.09 -0.06 -0.04 3.95 3.42 2jwoA11 SER 447 HB3 -0.36 -0.06 0.11 -0.04 3.93 3.59 2jwoA11 HIS 448 H 0.15 0.03 -0.23 -0.55 8.41 7.81 2jwoA11 HIS 448 HA 0.14 0.16 0.70 -0.75 4.63 4.88 2jwoA11 HIS 448 HB2 0.23 0.00 0.07 -0.04 3.26 3.52 2jwoA11 HIS 448 HB3 -0.28 -0.03 0.12 -0.04 3.20 2.97 2jwoA11 HIS 448 HD2 -0.04 0.10 0.03 -0.04 6.97 7.01 2jwoA11 HIS 448 HE1 -0.08 -0.01 -0.07 -0.04 7.75 7.56 2jwoA11 GLY 449 H -0.03 0.27 -0.01 -0.55 8.43 8.11 2jwoA11 GLY 449 HA2 -0.01 0.03 0.29 -0.51 4.01 3.82 2jwoA11 GLY 449 HA3 0.03 0.00 0.38 -0.51 4.01 3.91 2jwoA11 ASP 450 H 0.01 0.11 0.14 -0.55 8.40 8.11 2jwoA11 ASP 450 HA 0.01 0.04 0.41 -0.75 4.63 4.34 2jwoA11 ASP 450 HB2 -0.04 -0.02 0.20 -0.04 2.71 2.81 2jwoA11 ASP 450 HB3 -0.03 0.04 0.10 -0.04 2.70 2.78 2jwoA11 GLY 451 H 0.00 0.37 0.14 -0.55 8.43 8.40 2jwoA11 GLY 451 HA2 -0.16 -0.19 0.12 -0.51 4.01 3.27 2jwoA11 GLY 451 HA3 -0.64 0.24 0.23 -0.51 4.01 3.33 2jwoA11 HIS 452 H -0.34 -0.03 0.26 -0.55 8.41 7.76 2jwoA11 HIS 452 HA -0.37 0.22 0.87 -0.75 4.63 4.60 2jwoA11 HIS 452 HB2 -0.08 -0.02 0.13 -0.04 3.26 3.25 2jwoA11 HIS 452 HB3 -0.12 0.13 -0.04 -0.04 3.20 3.12 2jwoA11 HIS 452 HD2 -0.03 0.09 -0.08 -0.04 6.97 6.91 2jwoA11 HIS 452 HE1 0.33 -0.13 0.01 -0.04 7.75 7.91 2jwoA11 TRP 453 H 0.12 0.16 0.16 -0.55 7.97 7.86 2jwoA11 TRP 453 HA -0.15 0.41 0.77 -0.75 4.62 4.90 2jwoA11 TRP 453 HB2 -0.06 -0.01 0.17 -0.04 3.23 3.29 2jwoA11 TRP 453 HB3 -0.03 -0.05 -0.05 -0.04 3.23 3.05 2jwoA11 TRP 453 HD1 0.03 0.00 -0.05 -0.04 7.22 7.15 2jwoA11 TRP 453 HE1 0.14 0.01 -0.10 -0.04 10.20 10.22 2jwoA11 TRP 453 HE3 -0.02 -0.11 -0.59 -0.04 7.59 6.82 2jwoA11 TRP 453 HZ2 0.05 0.01 -0.09 -0.04 7.44 7.36 2jwoA11 TRP 453 HZ3 -0.03 0.29 -0.21 -0.04 7.13 7.13 2jwoA11 TRP 453 HH2 0.01 0.05 -0.07 -0.04 7.19 7.14 2jwoA11 VAL 454 H 0.01 0.55 0.35 -0.55 8.24 8.61 2jwoA11 VAL 454 HA -0.16 0.15 0.89 -0.75 4.13 4.24 2jwoA11 VAL 454 HB -0.03 -0.04 0.09 -0.04 2.12 2.11 2jwoA11 VAL 454 HG13 -0.11 0.10 -0.18 -0.04 0.97 0.73 2jwoA11 VAL 454 HG23 -0.15 0.04 0.02 -0.04 0.95 0.82 2jwoA11 HIS 455 H -0.60 0.12 0.09 -0.55 8.41 7.47 2jwoA11 HIS 455 HA -0.02 0.02 0.14 -0.75 4.63 4.01 2jwoA11 HIS 455 HB2 0.07 -0.01 0.01 -0.04 3.26 3.29 2jwoA11 HIS 455 HB3 0.09 -0.09 0.01 -0.04 3.20 3.16 2jwoA11 HIS 455 HD2 -0.20 -0.05 -0.07 -0.04 6.97 6.61 2jwoA11 HIS 455 HE1 0.04 0.35 -0.01 -0.04 7.75 8.09 2jwoA11 ALA 456 H 0.11 0.08 0.02 -0.55 8.40 8.06 2jwoA11 ALA 456 HA 0.05 0.26 0.58 -0.75 4.34 4.47 2jwoA11 ALA 456 HB3 -0.04 0.04 0.05 -0.04 1.41 1.41 2jwoA11 GLN 457 H 0.27 0.07 0.04 -0.55 8.47 8.30 2jwoA11 GLN 457 HA 0.12 0.02 0.31 -0.75 4.36 4.06 2jwoA11 GLN 457 HB2 0.26 0.01 0.06 -0.04 2.15 2.44 2jwoA11 GLN 457 HB3 0.25 -0.06 0.04 -0.04 2.02 2.22 2jwoA11 GLN 457 HG2 0.04 0.04 -0.21 -0.04 2.40 2.24 2jwoA11 GLN 457 HG3 -0.02 0.04 0.05 -0.04 2.39 2.43 2jwoA11 GLN 457 HE21 0.15 -0.09 -0.01 -0.04 6.97 6.97 2jwoA11 GLN 457 HE22 -0.35 0.07 0.00 -0.04 7.69 7.37 2jwoA11 CYS 458 H 0.19 -0.05 -0.66 -0.55 8.50 7.43 2jwoA11 CYS 458 HA 0.11 0.09 0.30 -0.75 4.58 4.32 2jwoA11 CYS 458 HB2 0.21 0.04 -0.19 -0.04 2.97 2.98 2jwoA11 CYS 458 HB3 0.15 0.04 -0.12 -0.04 2.97 3.00 2jwoA11 MET 459 H 0.12 0.35 -0.66 -0.55 8.47 7.73 2jwoA11 MET 459 HA 0.07 0.11 0.62 -0.75 4.52 4.57 2jwoA11 MET 459 HB2 0.13 0.13 0.04 -0.04 2.15 2.40 2jwoA11 MET 459 HB3 0.13 0.03 0.08 -0.04 2.03 2.23 2jwoA11 MET 459 HG2 0.10 -0.07 -0.05 -0.04 2.63 2.56 2jwoA11 MET 459 HG3 0.08 0.02 -0.14 -0.04 2.56 2.47 2jwoA11 MET 459 HE3 0.06 -0.07 -0.09 -0.04 2.10 1.97 2jwoA11 ASP 460 H 0.07 0.34 -0.61 -0.55 8.40 7.65 2jwoA11 ASP 460 HA 0.04 0.01 0.33 -0.75 4.63 4.26 2jwoA11 ASP 460 HB2 0.04 -0.05 -0.37 -0.04 2.71 2.29 2jwoA11 ASP 460 HB3 0.04 0.09 0.24 -0.04 2.70 3.03 2jwoA11 LEU 461 H 0.08 0.02 -0.04 -0.55 8.37 7.88 2jwoA11 LEU 461 HA 0.09 0.25 0.78 -0.75 4.35 4.71 2jwoA11 LEU 461 HB2 0.11 0.05 -0.45 -0.04 1.64 1.31 2jwoA11 LEU 461 HB3 0.09 -0.10 -0.06 -0.04 1.64 1.54 2jwoA11 LEU 461 HG 0.17 0.23 -0.34 -0.04 1.64 1.66 2jwoA11 LEU 461 HD13 0.08 -0.06 -0.05 -0.04 0.93 0.86 2jwoA11 LEU 461 HD23 0.16 -0.04 -0.01 -0.04 0.89 0.96 2jwoA11 GLU 462 H 0.09 0.14 0.11 -0.55 8.60 8.40 2jwoA11 GLU 462 HA 0.09 0.28 0.87 -0.75 4.29 4.78 2jwoA11 GLU 462 HB2 0.07 -0.05 0.08 -0.04 2.09 2.15 2jwoA11 GLU 462 HB3 0.08 -0.12 0.10 -0.04 1.99 2.01 2jwoA11 GLU 462 HG2 0.05 0.22 -0.44 -0.04 2.34 2.13 2jwoA11 GLU 462 HG3 0.05 0.06 -0.10 -0.04 2.34 2.31 2jwoA11 GLU 463 H 0.15 0.26 0.15 -0.55 8.60 8.61 2jwoA11 GLU 463 HA 0.32 0.06 0.41 -0.75 4.29 4.33 2jwoA11 GLU 463 HB2 0.24 0.09 0.13 -0.04 2.09 2.51 2jwoA11 GLU 463 HB3 0.14 0.00 0.13 -0.04 1.99 2.22 2jwoA11 GLU 463 HG2 0.16 -0.03 -0.04 -0.04 2.34 2.38 2jwoA11 GLU 463 HG3 0.29 -0.04 0.10 -0.04 2.34 2.65 2jwoA11 ARG 464 H 0.10 0.08 -0.13 -0.55 8.46 7.95 2jwoA11 ARG 464 HA 0.08 0.13 0.44 -0.75 4.34 4.24 2jwoA11 ARG 464 HB2 0.06 0.06 0.11 -0.04 1.90 2.09 2jwoA11 ARG 464 HB3 0.06 -0.09 0.13 -0.04 1.80 1.86 2jwoA11 ARG 464 HG2 0.08 -0.03 -0.11 -0.04 1.67 1.57 2jwoA11 ARG 464 HG3 0.06 0.06 0.01 -0.04 1.67 1.76 2jwoA11 ARG 464 HD2 0.05 0.03 -0.01 -0.04 3.22 3.24 2jwoA11 ARG 464 HD3 0.04 -0.03 -0.09 -0.04 3.22 3.10 2jwoA11 THR 465 H 0.06 0.08 -0.09 -0.55 8.28 7.78 2jwoA11 THR 465 HA 0.01 0.07 0.32 -0.75 4.39 4.05 2jwoA11 THR 465 HB 0.05 -0.03 0.08 -0.04 4.32 4.38 2jwoA11 THR 465 HG23 0.04 0.04 -0.01 -0.04 1.22 1.25 2jwoA11 LEU 466 H 0.05 0.24 -0.63 -0.55 8.37 7.48 2jwoA11 LEU 466 HA -0.07 0.07 0.38 -0.75 4.35 3.99 2jwoA11 LEU 466 HB2 -0.01 0.07 0.11 -0.04 1.64 1.76 2jwoA11 LEU 466 HB3 -0.02 0.11 0.13 -0.04 1.64 1.82 2jwoA11 LEU 466 HG -0.71 -0.15 0.06 -0.04 1.64 0.80 2jwoA11 LEU 466 HD13 -0.18 0.01 -0.11 -0.04 0.93 0.61 2jwoA11 LEU 466 HD23 -0.18 0.05 0.05 -0.04 0.89 0.76 2jwoA11 ILE 467 H 0.05 0.40 -0.05 -0.55 8.25 8.10 2jwoA11 ILE 467 HA 0.02 0.02 0.44 -0.75 4.18 3.91 2jwoA11 ILE 467 HB 0.06 0.09 0.30 -0.04 1.89 2.31 2jwoA11 ILE 467 HG12 0.03 0.03 0.00 -0.04 1.49 1.51 2jwoA11 ILE 467 HG13 0.03 -0.04 0.07 -0.04 1.21 1.23 2jwoA11 ILE 467 HG23 0.07 -0.00 -0.09 -0.04 0.93 0.86 2jwoA11 ILE 467 HD13 0.05 -0.01 0.01 -0.04 0.88 0.89 2jwoA11 HIS 468 H 0.15 0.57 -0.06 -0.55 8.41 8.52 2jwoA11 HIS 468 HA 0.01 0.03 0.35 -0.75 4.63 4.27 2jwoA11 HIS 468 HB2 0.02 -0.05 0.02 -0.04 3.26 3.22 2jwoA11 HIS 468 HB3 0.02 0.04 0.13 -0.04 3.20 3.34 2jwoA11 HIS 468 HD2 0.02 -0.03 -0.03 -0.04 6.97 6.89 2jwoA11 HIS 468 HE1 0.02 0.00 -0.10 -0.04 7.75 7.63 2jwoA11 LEU 469 H 0.14 0.65 -0.18 -0.55 8.37 8.44 2jwoA11 LEU 469 HA 0.14 -0.01 0.39 -0.75 4.35 4.11 2jwoA11 LEU 469 HB2 -0.04 0.17 0.24 -0.04 1.64 1.97 2jwoA11 LEU 469 HB3 -0.08 -0.03 0.05 -0.04 1.64 1.54 2jwoA11 LEU 469 HG 0.00 -0.06 0.03 -0.04 1.64 1.57 2jwoA11 LEU 469 HD13 -0.50 -0.03 -0.08 -0.04 0.93 0.28 2jwoA11 LEU 469 HD23 -0.13 -0.01 0.06 -0.04 0.89 0.77 2jwoA11 SER 470 H 0.03 0.32 -0.84 -0.55 8.46 7.42 2jwoA11 SER 470 HA 0.03 0.07 0.63 -0.75 4.49 4.46 2jwoA11 SER 470 HB2 -0.01 0.02 0.11 -0.04 3.95 4.04 2jwoA11 SER 470 HB3 0.00 0.15 0.17 -0.04 3.93 4.21 2jwoA11 GLU 471 H -0.02 0.46 -0.33 -0.55 8.60 8.15 2jwoA11 GLU 471 HA -0.03 0.07 0.68 -0.75 4.29 4.25 2jwoA11 GLU 471 HB2 -0.10 -0.10 0.09 -0.04 2.09 1.94 2jwoA11 GLU 471 HB3 -0.12 0.00 0.13 -0.04 1.99 1.96 2jwoA11 GLU 471 HG2 -0.11 0.07 0.13 -0.04 2.34 2.39 2jwoA11 GLU 471 HG3 -0.12 -0.10 -0.22 -0.04 2.34 1.85 2jwoA11 GLY 472 H -0.02 0.29 -0.06 -0.55 8.43 8.09 2jwoA11 GLY 472 HA2 -0.02 0.05 0.30 -0.51 4.01 3.83 2jwoA11 GLY 472 HA3 -0.03 0.01 0.36 -0.51 4.01 3.84 2jwoA11 SER 473 H -0.03 0.10 0.15 -0.55 8.46 8.13 2jwoA11 SER 473 HA -0.05 0.16 0.75 -0.75 4.49 4.59 2jwoA11 SER 473 HB2 -0.05 -0.03 0.10 -0.04 3.95 3.93 2jwoA11 SER 473 HB3 -0.10 0.04 0.08 -0.04 3.93 3.91 2jwoA11 ASN 474 H -0.02 0.27 0.25 -0.55 8.53 8.49 2jwoA11 ASN 474 HA 0.01 0.13 0.73 -0.75 4.76 4.88 2jwoA11 ASN 474 HB2 0.08 0.06 -0.33 -0.04 2.88 2.65 2jwoA11 ASN 474 HB3 0.09 0.00 -0.15 -0.04 2.79 2.70 2jwoA11 ASN 474 HD21 0.10 0.01 -0.11 -0.04 7.03 7.00 2jwoA11 ASN 474 HD22 0.10 -0.01 -0.03 -0.04 7.74 7.76 2jwoA11 LYS 475 H -0.00 0.14 0.09 -0.55 8.42 8.09 2jwoA11 LYS 475 HA -0.17 0.08 0.45 -0.75 4.32 3.93 2jwoA11 LYS 475 HB2 -0.02 -0.02 0.20 -0.04 1.87 1.99 2jwoA11 LYS 475 HB3 -0.03 0.01 0.26 -0.04 1.79 1.98 2jwoA11 LYS 475 HG2 -0.15 0.03 0.03 -0.04 1.46 1.33 2jwoA11 LYS 475 HG3 -0.04 0.00 0.05 -0.04 1.46 1.43 2jwoA11 LYS 475 HD2 0.07 -0.01 0.06 -0.04 1.69 1.77 2jwoA11 LYS 475 HD3 0.12 0.01 0.02 -0.04 1.68 1.79 2jwoA11 LYS 475 HE2 0.01 -0.00 0.04 -0.04 2.99 2.99 2jwoA11 LYS 475 HE3 0.03 -0.01 0.04 -0.04 2.99 3.01 2jwoA11 TYR 476 H -0.09 0.53 0.34 -0.55 8.29 8.51 2jwoA11 TYR 476 HA -0.11 0.12 0.92 -0.75 4.56 4.73 2jwoA11 TYR 476 HB2 -0.07 -0.06 -0.16 -0.04 3.06 2.73 2jwoA11 TYR 476 HB3 -0.10 0.09 0.14 -0.04 2.98 3.08 2jwoA11 TYR 476 HD2 -0.04 -0.05 -0.29 -0.04 7.15 6.73 2jwoA11 TYR 476 HE2 -0.00 -0.06 -0.02 -0.04 6.85 6.73 2jwoA11 TYR 477 H -0.23 0.17 0.12 -0.55 8.29 7.79 2jwoA11 TYR 477 HA 0.10 -0.18 0.75 -0.75 4.56 4.48 2jwoA11 TYR 477 HB2 -0.07 0.04 0.05 -0.04 3.06 3.04 2jwoA11 TYR 477 HB3 0.10 0.10 0.08 -0.04 2.98 3.22 2jwoA11 TYR 477 HD2 0.02 -0.06 -0.03 -0.04 7.15 7.05 2jwoA11 TYR 477 HE2 -0.04 0.04 -0.12 -0.04 6.85 6.70 2jwoA11 CYS 478 H 0.34 0.05 0.06 -0.55 8.50 8.39 2jwoA11 CYS 478 HA 0.18 0.30 0.71 -0.75 4.58 5.02 2jwoA11 CYS 478 HB2 0.08 0.06 0.14 -0.04 2.97 3.21 2jwoA11 CYS 478 HB3 0.16 0.02 0.04 -0.04 2.97 3.15 2jwoA11 ASN 479 H 0.06 0.19 0.13 -0.55 8.53 8.36 2jwoA11 ASN 479 HA 0.02 0.19 0.50 -0.75 4.76 4.71 2jwoA11 ASN 479 HB2 0.04 0.02 0.11 -0.04 2.88 3.02 2jwoA11 ASN 479 HB3 -0.00 -0.02 0.09 -0.04 2.79 2.82 2jwoA11 ASN 479 HD21 0.05 -0.03 0.03 -0.04 7.03 7.05 2jwoA11 ASN 479 HD22 0.03 0.04 0.00 -0.04 7.74 7.76 2jwoA11 GLU 480 H -0.12 0.11 0.02 -0.55 8.60 8.07 2jwoA11 GLU 480 HA -0.14 0.15 0.51 -0.75 4.29 4.05 2jwoA11 GLU 480 HB2 -0.21 -0.02 0.13 -0.04 2.09 1.96 2jwoA11 GLU 480 HB3 -0.72 0.03 -0.00 -0.04 1.99 1.26 2jwoA11 GLU 480 HG2 -0.19 0.02 0.17 -0.04 2.34 2.30 2jwoA11 GLU 480 HG3 -0.13 0.01 0.07 -0.04 2.34 2.25 2jwoA11 HIS 481 H -0.05 0.10 -0.94 -0.55 8.41 6.99 2jwoA11 HIS 481 HA -0.09 0.25 0.74 -0.75 4.63 4.77 2jwoA11 HIS 481 HB2 0.13 -0.28 0.04 -0.04 3.26 3.12 2jwoA11 HIS 481 HB3 0.14 0.04 0.16 -0.04 3.20 3.50 2jwoA11 HIS 481 HD2 -0.45 0.11 -0.02 -0.04 6.97 6.56 2jwoA11 HIS 481 HE1 -0.37 0.05 -0.05 -0.04 7.75 7.33 2jwoA11 VAL 482 H 0.00 0.17 -0.21 -0.55 8.24 7.66 2jwoA11 VAL 482 HA -0.08 0.19 0.88 -0.75 4.13 4.36 2jwoA11 VAL 482 HB 0.02 0.31 0.01 -0.04 2.12 2.42 2jwoA11 VAL 482 HG13 -0.01 0.04 0.01 -0.04 0.97 0.96 2jwoA11 VAL 482 HG23 -0.03 -0.01 0.01 -0.04 0.95 0.88 2jwoA11 GLN 483 H -0.02 0.03 -0.04 -0.55 8.47 7.90 2jwoA11 GLN 483 HA -0.03 0.16 0.54 -0.75 4.36 4.27 2jwoA11 GLN 483 HB2 -0.02 -0.01 0.12 -0.04 2.15 2.20 2jwoA11 GLN 483 HB3 -0.02 0.01 0.21 -0.04 2.02 2.18 2jwoA11 GLN 483 HG2 -0.02 0.01 -0.08 -0.04 2.40 2.27 2jwoA11 GLN 483 HG3 -0.02 0.02 0.03 -0.04 2.39 2.38 2jwoA11 GLN 483 HE21 -0.01 0.00 0.02 -0.04 6.97 6.93 2jwoA11 GLN 483 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.64 2jwoA11 ILE 484 H -0.07 0.35 -0.90 -0.55 8.25 7.08 2jwoA11 ILE 484 HA -0.02 0.15 0.76 -0.75 4.18 4.32 2jwoA11 ILE 484 HB 0.03 0.02 -0.08 -0.04 1.89 1.82 2jwoA11 ILE 484 HG12 0.02 0.12 -0.18 -0.04 1.49 1.40 2jwoA11 ILE 484 HG13 0.01 -0.21 -0.80 -0.04 1.21 0.17 2jwoA11 ILE 484 HG23 0.05 -0.05 -0.18 -0.04 0.93 0.72 2jwoA11 ILE 484 HD13 0.11 0.03 -0.07 -0.04 0.88 0.91 2jwoA11 ALA 485 H -0.03 0.21 -0.05 -0.55 8.40 7.98 2jwoA11 ALA 485 HA -0.08 0.22 0.79 -0.75 4.34 4.52 2jwoA11 ALA 485 HB3 -0.04 0.01 0.06 -0.04 1.41 1.40 2jwoA11 ARG 486 H -0.04 0.11 -0.47 -0.55 8.46 7.52 2jwoA11 ARG 486 HA -0.03 0.10 0.47 -0.75 4.34 4.13 2jwoA11 ARG 486 HB2 -0.02 -0.12 -0.39 -0.04 1.90 1.34 2jwoA11 ARG 486 HB3 -0.01 -0.01 0.09 -0.04 1.80 1.82 2jwoA11 ARG 486 HG2 -0.01 -0.04 0.03 -0.04 1.67 1.61 2jwoA11 ARG 486 HG3 -0.02 0.17 0.27 -0.04 1.67 2.05 2jwoA11 ARG 486 HD2 -0.02 0.02 -0.07 -0.04 3.22 3.11 2jwoA11 ARG 486 HD3 -0.01 -0.05 -0.03 -0.04 3.22 3.08 2jwoA11 ALA 487 H -0.04 0.20 -0.04 -0.55 8.40 7.97 2jwoA11 ALA 487 HA -0.01 0.26 0.69 -0.75 4.34 4.52 2jwoA11 ALA 487 HB3 -0.06 0.02 -0.02 -0.04 1.41 1.31