============================================================================= 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 56.455 -11.520 -1.312 -99.200 -91.000 TYR 10 0.840 59.606 -7.450 -0.683 -99.200 -91.000 TRP 11 1.040 66.021 -10.661 -5.069 -99.200 -91.000 TRP6 11 1.020 67.672 -9.271 -4.035 -99.200 -91.000 TRP 25 1.040 70.215 -4.784 -1.881 -99.200 -91.000 TRP6 25 1.020 69.902 -6.254 -0.038 -99.200 -91.000 PHE 28 1.000 74.562 -0.225 3.774 -99.200 -91.000 TYR 29 0.840 68.044 -2.219 4.868 -99.200 -91.000 TYR 40 0.840 53.600 2.695 4.979 -99.200 -91.000 HIS 43 0.900 50.427 10.453 -3.633 -99.200 -91.000 HIS 47 0.900 54.704 3.877 -4.416 -99.200 -91.000 TRP 48 1.040 54.190 -2.852 0.135 -99.200 -91.000 TRP6 48 1.020 55.392 -2.725 2.205 -99.200 -91.000 HIS 50 0.900 63.668 -2.319 -3.811 -99.200 -91.000 HIS 63 0.900 60.971 9.038 12.427 -99.200 -91.000 TYR 71 0.840 60.787 7.365 3.457 -99.200 -91.000 TYR 72 0.840 54.529 11.791 2.239 -99.200 -91.000 HIS 76 0.900 54.103 9.025 -5.642 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jwoA9 GLY 406 HA2 -0.01 -0.02 0.15 -0.51 4.01 3.63 2jwoA9 GLY 406 HA3 -0.01 -0.04 0.06 -0.51 4.01 3.51 2jwoA9 PRO 407 HA -0.08 0.08 0.40 -0.51 4.44 4.33 2jwoA9 PRO 407 HB2 -0.10 -0.03 0.06 -0.04 2.28 2.17 2jwoA9 PRO 407 HB3 -0.12 0.03 0.04 -0.04 2.02 1.94 2jwoA9 PRO 407 HG2 -0.04 0.01 0.11 -0.04 2.03 2.06 2jwoA9 PRO 407 HG3 -0.06 0.02 0.05 -0.04 2.03 1.99 2jwoA9 PRO 407 HD2 -0.02 0.09 0.10 -0.04 3.68 3.80 2jwoA9 PRO 407 HD3 -0.02 0.14 0.10 -0.04 3.65 3.82 2jwoA9 LEU 408 H -0.05 0.32 0.10 -0.55 8.37 8.19 2jwoA9 LEU 408 HA -0.03 0.14 0.79 -0.75 4.35 4.49 2jwoA9 LEU 408 HB2 -0.03 0.15 0.00 -0.04 1.64 1.73 2jwoA9 LEU 408 HB3 -0.02 -0.04 0.18 -0.04 1.64 1.72 2jwoA9 LEU 408 HG -0.02 -0.01 -0.02 -0.04 1.64 1.56 2jwoA9 LEU 408 HD13 -0.02 0.09 -0.45 -0.04 0.93 0.50 2jwoA9 LEU 408 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.79 2jwoA9 GLY 409 H -0.07 0.15 -0.26 -0.55 8.43 7.70 2jwoA9 GLY 409 HA2 -0.03 0.00 0.30 -0.51 4.01 3.77 2jwoA9 GLY 409 HA3 -0.05 0.12 0.50 -0.51 4.01 4.07 2jwoA9 SER 410 H -0.04 0.13 -0.08 -0.55 8.46 7.93 2jwoA9 SER 410 HA -0.04 0.13 0.50 -0.75 4.49 4.32 2jwoA9 SER 410 HB2 -0.14 -0.08 -0.18 -0.04 3.95 3.51 2jwoA9 SER 410 HB3 -0.16 -0.01 -0.01 -0.04 3.93 3.72 2jwoA9 PRO 411 HA 0.01 0.11 0.46 -0.51 4.44 4.51 2jwoA9 PRO 411 HB2 0.01 0.04 -0.02 -0.04 2.28 2.28 2jwoA9 PRO 411 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 2jwoA9 PRO 411 HG2 0.01 0.04 0.06 -0.04 2.03 2.10 2jwoA9 PRO 411 HG3 0.00 0.06 0.04 -0.04 2.03 2.09 2jwoA9 PRO 411 HD2 0.01 0.18 0.09 -0.04 3.68 3.91 2jwoA9 PRO 411 HD3 -0.01 0.08 0.00 -0.04 3.65 3.68 2jwoA9 GLU 412 H 0.04 0.15 -0.14 -0.55 8.60 8.10 2jwoA9 GLU 412 HA 0.03 0.17 0.87 -0.75 4.29 4.62 2jwoA9 GLU 412 HB2 0.02 -0.03 -0.07 -0.04 2.09 1.96 2jwoA9 GLU 412 HB3 0.01 0.00 0.14 -0.04 1.99 2.11 2jwoA9 GLU 412 HG2 -0.02 -0.02 -0.10 -0.04 2.34 2.15 2jwoA9 GLU 412 HG3 0.01 0.04 0.02 -0.04 2.34 2.37 2jwoA9 PHE 413 H 0.06 0.26 -0.03 -0.55 8.34 8.08 2jwoA9 PHE 413 HA -0.16 0.05 0.50 -0.75 4.62 4.25 2jwoA9 PHE 413 HB2 -0.15 0.02 -0.65 -0.04 3.15 2.33 2jwoA9 PHE 413 HB3 -0.22 -0.01 -0.09 -0.04 3.06 2.71 2jwoA9 PHE 413 HD2 -0.51 0.02 -0.14 -0.04 7.28 6.60 2jwoA9 PHE 413 HE2 -0.70 -0.01 -0.05 -0.04 7.38 6.58 2jwoA9 PHE 413 HZ -0.32 -0.01 -0.02 -0.04 7.32 6.93 2jwoA9 GLY 414 H -0.49 0.21 0.11 -0.55 8.43 7.71 2jwoA9 GLY 414 HA2 -0.12 0.20 0.99 -0.51 4.01 4.57 2jwoA9 GLY 414 HA3 -0.03 0.02 0.33 -0.51 4.01 3.83 2jwoA9 TYR 415 H -0.53 0.22 0.11 -0.55 8.29 7.54 2jwoA9 TYR 415 HA -0.16 0.21 0.68 -0.75 4.56 4.54 2jwoA9 TYR 415 HB2 -0.53 0.02 0.13 -0.04 3.06 2.64 2jwoA9 TYR 415 HB3 -0.36 -0.05 0.20 -0.04 2.98 2.73 2jwoA9 TYR 415 HD2 -0.15 -0.00 -0.00 -0.04 7.15 6.95 2jwoA9 TYR 415 HE2 -0.27 0.03 -0.06 -0.04 6.85 6.50 2jwoA9 TRP 416 H -0.17 0.08 -0.52 -0.55 7.97 6.81 2jwoA9 TRP 416 HA -0.04 0.12 0.50 -0.75 4.62 4.44 2jwoA9 TRP 416 HB2 -0.03 0.03 0.14 -0.04 3.23 3.33 2jwoA9 TRP 416 HB3 -0.02 0.03 0.21 -0.04 3.23 3.41 2jwoA9 TRP 416 HD1 -0.04 0.04 0.05 -0.04 7.22 7.23 2jwoA9 TRP 416 HE1 -0.01 0.10 0.06 -0.04 10.20 10.31 2jwoA9 TRP 416 HE3 -0.18 0.25 -0.23 -0.04 7.59 7.38 2jwoA9 TRP 416 HZ2 0.00 0.20 0.01 -0.04 7.44 7.61 2jwoA9 TRP 416 HZ3 -0.49 -0.02 -0.35 -0.04 7.13 6.24 2jwoA9 TRP 416 HH2 0.03 0.06 -0.22 -0.04 7.19 7.02 2jwoA9 ILE 417 H 0.23 0.44 -0.33 -0.55 8.25 8.03 2jwoA9 ILE 417 HA 0.14 0.19 0.83 -0.75 4.18 4.59 2jwoA9 ILE 417 HB 0.09 -0.11 0.18 -0.04 1.89 2.00 2jwoA9 ILE 417 HG12 0.18 -0.02 -0.09 -0.04 1.49 1.52 2jwoA9 ILE 417 HG13 0.12 0.21 -0.15 -0.04 1.21 1.35 2jwoA9 ILE 417 HG23 0.03 -0.01 -0.25 -0.04 0.93 0.67 2jwoA9 ILE 417 HD13 0.10 0.01 0.03 -0.04 0.88 0.98 2jwoA9 THR 418 H 0.11 0.12 0.16 -0.55 8.28 8.13 2jwoA9 THR 418 HA 0.17 0.09 0.72 -0.75 4.39 4.62 2jwoA9 THR 418 HB 0.09 0.04 0.05 -0.04 4.32 4.45 2jwoA9 THR 418 HG23 0.09 -0.01 0.12 -0.04 1.22 1.37 2jwoA9 CYS 419 H 0.13 -0.00 0.26 -0.55 8.50 8.35 2jwoA9 CYS 419 HA 0.08 0.28 0.68 -0.75 4.58 4.86 2jwoA9 CYS 419 HB2 -0.12 -0.13 0.34 -0.04 2.97 3.02 2jwoA9 CYS 419 HB3 0.08 0.05 -0.34 -0.04 2.97 2.72 2jwoA9 CYS 420 H 0.10 0.09 0.28 -0.55 8.50 8.42 2jwoA9 CYS 420 HA 0.07 0.11 0.39 -0.75 4.58 4.41 2jwoA9 CYS 420 HB2 0.10 -0.05 -0.66 -0.04 2.97 2.32 2jwoA9 CYS 420 HB3 0.06 -0.11 -0.04 -0.04 2.97 2.84 2jwoA9 PRO 421 HA 0.03 0.15 0.53 -0.51 4.44 4.64 2jwoA9 PRO 421 HB2 0.01 0.08 0.09 -0.04 2.28 2.43 2jwoA9 PRO 421 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 2jwoA9 PRO 421 HG2 0.01 0.09 -0.01 -0.04 2.03 2.08 2jwoA9 PRO 421 HG3 -0.01 0.05 0.06 -0.04 2.03 2.10 2jwoA9 PRO 421 HD2 0.03 0.11 0.16 -0.04 3.68 3.94 2jwoA9 PRO 421 HD3 0.01 0.09 0.20 -0.04 3.65 3.91 2jwoA9 THR 422 H 0.05 -0.05 -0.55 -0.55 8.28 7.18 2jwoA9 THR 422 HA 0.04 0.22 0.62 -0.75 4.39 4.51 2jwoA9 THR 422 HB 0.03 0.07 -0.23 -0.04 4.32 4.15 2jwoA9 THR 422 HG23 0.04 -0.02 -0.07 -0.04 1.22 1.13 2jwoA9 CYS 423 H 0.07 0.16 -0.07 -0.55 8.50 8.12 2jwoA9 CYS 423 HA 0.10 0.14 0.57 -0.75 4.58 4.64 2jwoA9 CYS 423 HB2 0.13 -0.12 0.11 -0.04 2.97 3.05 2jwoA9 CYS 423 HB3 0.12 0.10 0.18 -0.04 2.97 3.32 2jwoA9 ASP 424 H 0.10 0.03 0.12 -0.55 8.40 8.10 2jwoA9 ASP 424 HA 0.08 0.15 0.43 -0.75 4.63 4.53 2jwoA9 ASP 424 HB2 0.07 -0.01 -0.21 -0.04 2.71 2.52 2jwoA9 ASP 424 HB3 0.07 -0.01 0.12 -0.04 2.70 2.84 2jwoA9 VAL 425 H 0.07 0.04 0.10 -0.55 8.24 7.90 2jwoA9 VAL 425 HA 0.13 0.06 0.48 -0.75 4.13 4.04 2jwoA9 VAL 425 HB -0.33 0.11 0.21 -0.04 2.12 2.07 2jwoA9 VAL 425 HG13 -0.62 -0.01 -0.09 -0.04 0.97 0.21 2jwoA9 VAL 425 HG23 -0.40 -0.03 0.01 -0.04 0.95 0.48 2jwoA9 ASP 426 H 0.29 0.25 0.12 -0.55 8.40 8.51 2jwoA9 ASP 426 HA 0.17 0.10 0.62 -0.75 4.63 4.76 2jwoA9 ASP 426 HB2 0.07 0.13 -0.56 -0.04 2.71 2.31 2jwoA9 ASP 426 HB3 0.00 -0.07 -0.03 -0.04 2.70 2.55 2jwoA9 ILE 427 H -1.82 0.21 0.12 -0.55 8.25 6.21 2jwoA9 ILE 427 HA 0.01 0.10 0.34 -0.75 4.18 3.87 2jwoA9 ILE 427 HB -1.88 0.00 0.12 -0.04 1.89 0.10 2jwoA9 ILE 427 HG12 -0.16 0.01 -0.04 -0.04 1.49 1.25 2jwoA9 ILE 427 HG13 -0.03 0.09 0.05 -0.04 1.21 1.29 2jwoA9 ILE 427 HG23 -0.68 0.00 0.02 -0.04 0.93 0.23 2jwoA9 ILE 427 HD13 0.29 0.00 0.00 -0.04 0.88 1.13 2jwoA9 ASN 428 H -0.28 0.01 -0.37 -0.55 8.53 7.34 2jwoA9 ASN 428 HA -0.08 0.06 0.34 -0.75 4.76 4.33 2jwoA9 ASN 428 HB2 -0.12 -0.04 0.07 -0.04 2.88 2.75 2jwoA9 ASN 428 HB3 -0.06 0.01 -0.04 -0.04 2.79 2.66 2jwoA9 ASN 428 HD21 -0.02 -0.01 -0.06 -0.04 7.03 6.90 2jwoA9 ASN 428 HD22 -0.02 0.00 -0.02 -0.04 7.74 7.66 2jwoA9 THR 429 H 0.04 0.39 -0.47 -0.55 8.28 7.69 2jwoA9 THR 429 HA 0.03 0.17 0.75 -0.75 4.39 4.59 2jwoA9 THR 429 HB 0.05 -0.03 0.15 -0.04 4.32 4.45 2jwoA9 THR 429 HG23 0.02 -0.02 -0.20 -0.04 1.22 0.98 2jwoA9 TRP 430 H 0.22 0.19 0.06 -0.55 7.97 7.89 2jwoA9 TRP 430 HA 0.07 0.14 0.85 -0.75 4.62 4.93 2jwoA9 TRP 430 HB2 0.21 -0.14 -0.19 -0.04 3.23 3.08 2jwoA9 TRP 430 HB3 0.31 -0.07 -0.32 -0.04 3.23 3.11 2jwoA9 TRP 430 HD1 0.05 0.02 -0.01 -0.04 7.22 7.25 2jwoA9 TRP 430 HE1 0.02 -0.11 -0.01 -0.04 10.20 10.06 2jwoA9 TRP 430 HE3 0.49 0.06 -0.52 -0.04 7.59 7.57 2jwoA9 TRP 430 HZ2 0.22 -0.16 -0.08 -0.04 7.44 7.37 2jwoA9 TRP 430 HZ3 0.25 -0.05 -0.59 -0.04 7.13 6.70 2jwoA9 TRP 430 HH2 0.17 -0.02 -0.45 -0.04 7.19 6.86 2jwoA9 VAL 431 H -1.82 0.15 0.12 -0.55 8.24 6.14 2jwoA9 VAL 431 HA -0.11 0.18 0.57 -0.75 4.13 4.02 2jwoA9 VAL 431 HB -0.21 0.09 -0.04 -0.04 2.12 1.92 2jwoA9 VAL 431 HG13 -0.07 0.02 -0.32 -0.04 0.97 0.57 2jwoA9 VAL 431 HG23 -0.31 -0.03 -0.22 -0.04 0.95 0.35 2jwoA9 PRO 432 HA -0.07 -0.12 0.32 -0.51 4.44 4.06 2jwoA9 PRO 432 HB2 0.03 0.21 -0.06 -0.04 2.28 2.42 2jwoA9 PRO 432 HB3 0.20 -0.16 -0.66 -0.04 2.02 1.36 2jwoA9 PRO 432 HG2 -0.05 0.01 0.13 -0.04 2.03 2.07 2jwoA9 PRO 432 HG3 0.07 0.33 0.16 -0.04 2.03 2.55 2jwoA9 PRO 432 HD2 -0.11 0.12 0.16 -0.04 3.68 3.80 2jwoA9 PRO 432 HD3 0.09 0.12 0.15 -0.04 3.65 3.97 2jwoA9 PHE 433 H -0.39 0.08 0.24 -0.55 8.34 7.72 2jwoA9 PHE 433 HA -0.31 0.20 0.59 -0.75 4.62 4.35 2jwoA9 PHE 433 HB2 -0.64 0.06 0.08 -0.04 3.15 2.62 2jwoA9 PHE 433 HB3 -0.86 -0.09 -0.02 -0.04 3.06 2.05 2jwoA9 PHE 433 HD2 -0.29 -0.04 -0.09 -0.04 7.28 6.83 2jwoA9 PHE 433 HE2 -0.11 -0.01 0.01 -0.04 7.38 7.23 2jwoA9 PHE 433 HZ -0.08 0.01 0.01 -0.04 7.32 7.22 2jwoA9 TYR 434 H -0.27 -0.04 0.05 -0.55 8.29 7.47 2jwoA9 TYR 434 HA 0.08 0.07 0.59 -0.75 4.56 4.55 2jwoA9 TYR 434 HB2 0.12 -0.04 0.14 -0.04 3.06 3.24 2jwoA9 TYR 434 HB3 0.09 0.02 0.14 -0.04 2.98 3.19 2jwoA9 TYR 434 HD2 0.21 0.08 0.04 -0.04 7.15 7.44 2jwoA9 TYR 434 HE2 0.30 -0.01 0.01 -0.04 6.85 7.10 2jwoA9 SER 435 H 0.13 0.10 0.18 -0.55 8.46 8.33 2jwoA9 SER 435 HA 0.02 0.20 0.42 -0.75 4.49 4.37 2jwoA9 SER 435 HB2 0.05 -0.07 0.12 -0.04 3.95 4.01 2jwoA9 SER 435 HB3 0.03 0.05 0.08 -0.04 3.93 4.04 2jwoA9 THR 436 H 0.15 -0.13 -0.34 -0.55 8.28 7.41 2jwoA9 THR 436 HA 0.06 0.20 0.65 -0.75 4.39 4.54 2jwoA9 THR 436 HB 0.04 0.06 -0.01 -0.04 4.32 4.37 2jwoA9 THR 436 HG23 0.04 0.00 -0.08 -0.04 1.22 1.14 2jwoA9 GLU 437 H 0.20 -0.08 -0.20 -0.55 8.60 7.98 2jwoA9 GLU 437 HA 0.12 0.15 0.67 -0.75 4.29 4.48 2jwoA9 GLU 437 HB2 0.41 -0.13 0.13 -0.04 2.09 2.46 2jwoA9 GLU 437 HB3 0.34 -0.11 0.05 -0.04 1.99 2.23 2jwoA9 GLU 437 HG2 0.15 0.10 -0.02 -0.04 2.34 2.52 2jwoA9 GLU 437 HG3 0.09 0.06 -0.03 -0.04 2.34 2.42 2jwoA9 LEU 438 H 0.14 0.08 0.14 -0.55 8.37 8.18 2jwoA9 LEU 438 HA 0.10 0.26 0.75 -0.75 4.35 4.70 2jwoA9 LEU 438 HB2 0.08 0.06 -0.01 -0.04 1.64 1.73 2jwoA9 LEU 438 HB3 0.11 -0.04 0.06 -0.04 1.64 1.73 2jwoA9 LEU 438 HG 0.09 0.00 -0.03 -0.04 1.64 1.66 2jwoA9 LEU 438 HD13 0.05 0.02 0.03 -0.04 0.93 0.98 2jwoA9 LEU 438 HD23 0.06 -0.00 -0.02 -0.04 0.89 0.89 2jwoA9 ASN 439 H 0.23 -0.03 0.02 -0.55 8.53 8.19 2jwoA9 ASN 439 HA 0.49 0.10 0.37 -0.75 4.76 4.97 2jwoA9 ASN 439 HB2 0.20 0.02 -0.54 -0.04 2.88 2.52 2jwoA9 ASN 439 HB3 0.27 -0.02 0.13 -0.04 2.79 3.13 2jwoA9 ASN 439 HD21 0.15 -0.02 0.00 -0.04 7.03 7.13 2jwoA9 ASN 439 HD22 0.16 0.00 0.04 -0.04 7.74 7.91 2jwoA9 LYS 440 H 0.53 0.15 -0.02 -0.55 8.42 8.53 2jwoA9 LYS 440 HA -0.45 0.14 0.56 -0.75 4.32 3.82 2jwoA9 LYS 440 HB2 -0.11 0.08 -0.01 -0.04 1.87 1.79 2jwoA9 LYS 440 HB3 0.03 0.16 -0.24 -0.04 1.79 1.70 2jwoA9 LYS 440 HG2 0.18 -0.23 0.08 -0.04 1.46 1.45 2jwoA9 LYS 440 HG3 0.03 0.09 -0.15 -0.04 1.46 1.39 2jwoA9 LYS 440 HD2 0.09 0.07 -0.14 -0.04 1.69 1.67 2jwoA9 LYS 440 HD3 0.09 -0.10 0.01 -0.04 1.68 1.64 2jwoA9 LYS 440 HE2 0.02 0.03 -0.07 -0.04 2.99 2.92 2jwoA9 LYS 440 HE3 0.03 0.07 -0.04 -0.04 2.99 3.02 2jwoA9 PRO 441 HA 0.45 0.00 0.46 -0.51 4.44 4.84 2jwoA9 PRO 441 HB2 -0.08 -0.03 -0.05 -0.04 2.28 2.08 2jwoA9 PRO 441 HB3 -0.67 0.01 0.05 -0.04 2.02 1.37 2jwoA9 PRO 441 HG2 -0.52 0.06 0.12 -0.04 2.03 1.65 2jwoA9 PRO 441 HG3 -1.14 0.09 -0.00 -0.04 2.03 0.94 2jwoA9 PRO 441 HD2 -0.96 0.11 0.18 -0.04 3.68 2.97 2jwoA9 PRO 441 HD3 -2.02 0.14 0.04 -0.04 3.65 1.77 2jwoA9 ALA 442 H 0.03 0.05 0.14 -0.55 8.40 8.08 2jwoA9 ALA 442 HA -0.23 0.18 0.54 -0.75 4.34 4.08 2jwoA9 ALA 442 HB3 -0.48 -0.00 0.16 -0.04 1.41 1.06 2jwoA9 MET 443 H -0.46 0.39 -0.02 -0.55 8.47 7.84 2jwoA9 MET 443 HA -0.10 -0.16 0.18 -0.75 4.52 3.69 2jwoA9 MET 443 HB2 -0.89 0.04 0.04 -0.04 2.15 1.30 2jwoA9 MET 443 HB3 -0.08 0.09 -0.17 -0.04 2.03 1.84 2jwoA9 MET 443 HG2 -0.13 0.02 -0.42 -0.04 2.63 2.06 2jwoA9 MET 443 HG3 -0.39 -0.16 -0.60 -0.04 2.56 1.36 2jwoA9 MET 443 HE3 -0.03 0.04 -0.20 -0.04 2.10 1.86 2jwoA9 ILE 444 H -0.02 0.66 0.25 -0.55 8.25 8.60 2jwoA9 ILE 444 HA 0.07 0.23 0.82 -0.75 4.18 4.55 2jwoA9 ILE 444 HB -0.47 0.02 0.08 -0.04 1.89 1.48 2jwoA9 ILE 444 HG12 -0.19 0.06 -0.12 -0.04 1.49 1.20 2jwoA9 ILE 444 HG13 -0.30 -0.06 -0.28 -0.04 1.21 0.52 2jwoA9 ILE 444 HG23 -0.23 -0.01 -0.17 -0.04 0.93 0.49 2jwoA9 ILE 444 HD13 -0.63 -0.02 -0.17 -0.04 0.88 0.03 2jwoA9 TYR 445 H -0.67 0.21 0.14 -0.55 8.29 7.42 2jwoA9 TYR 445 HA -0.91 0.39 1.12 -0.75 4.56 4.41 2jwoA9 TYR 445 HB2 -0.98 0.08 -0.02 -0.04 3.06 2.09 2jwoA9 TYR 445 HB3 -1.85 -0.07 -0.13 -0.04 2.98 0.89 2jwoA9 TYR 445 HD2 -0.38 0.15 -0.12 -0.04 7.15 6.75 2jwoA9 TYR 445 HE2 -0.16 0.02 -0.01 -0.04 6.85 6.66 2jwoA9 CYS 446 H -0.42 0.39 0.30 -0.55 8.50 8.22 2jwoA9 CYS 446 HA -0.26 0.06 0.49 -0.75 4.58 4.12 2jwoA9 CYS 446 HB2 -0.34 -0.01 0.10 -0.04 2.97 2.68 2jwoA9 CYS 446 HB3 0.07 -0.21 0.14 -0.04 2.97 2.92 2jwoA9 SER 447 H -0.35 0.03 0.22 -0.55 8.46 7.82 2jwoA9 SER 447 HA -0.04 0.21 0.56 -0.75 4.49 4.47 2jwoA9 SER 447 HB2 -0.53 0.13 0.23 -0.04 3.95 3.74 2jwoA9 SER 447 HB3 -1.09 -0.10 0.33 -0.04 3.93 3.02 2jwoA9 HIS 448 H 0.05 0.07 0.13 -0.55 8.41 8.11 2jwoA9 HIS 448 HA 0.07 0.04 0.30 -0.75 4.63 4.28 2jwoA9 HIS 448 HB2 -0.04 -0.11 -0.52 -0.04 3.26 2.54 2jwoA9 HIS 448 HB3 -0.07 -0.03 -0.06 -0.04 3.20 3.00 2jwoA9 HIS 448 HD2 -0.04 -0.06 0.09 -0.04 6.97 6.91 2jwoA9 HIS 448 HE1 -0.11 0.03 0.02 -0.04 7.75 7.64 2jwoA9 GLY 449 H 0.27 -0.00 0.09 -0.55 8.43 8.24 2jwoA9 GLY 449 HA2 0.06 0.09 0.42 -0.51 4.01 4.07 2jwoA9 GLY 449 HA3 0.05 -0.08 0.35 -0.51 4.01 3.83 2jwoA9 ASP 450 H -0.02 -0.10 0.04 -0.55 8.40 7.78 2jwoA9 ASP 450 HA -0.00 0.14 0.64 -0.75 4.63 4.66 2jwoA9 ASP 450 HB2 -0.03 -0.17 0.19 -0.04 2.71 2.66 2jwoA9 ASP 450 HB3 -0.00 0.14 0.07 -0.04 2.70 2.87 2jwoA9 GLY 451 H 0.00 -0.15 0.01 -0.55 8.43 7.75 2jwoA9 GLY 451 HA2 0.14 -0.19 0.19 -0.51 4.01 3.63 2jwoA9 GLY 451 HA3 0.02 0.54 0.82 -0.51 4.01 4.89 2jwoA9 HIS 452 H 0.10 0.02 0.20 -0.55 8.41 8.18 2jwoA9 HIS 452 HA -0.00 0.26 0.88 -0.75 4.63 5.01 2jwoA9 HIS 452 HB2 0.08 0.03 0.09 -0.04 3.26 3.42 2jwoA9 HIS 452 HB3 0.04 0.03 -0.08 -0.04 3.20 3.15 2jwoA9 HIS 452 HD2 0.07 0.09 -0.16 -0.04 6.97 6.93 2jwoA9 HIS 452 HE1 0.43 -0.09 -0.04 -0.04 7.75 8.01 2jwoA9 TRP 453 H 0.31 0.14 0.17 -0.55 7.97 8.03 2jwoA9 TRP 453 HA -0.09 0.47 0.98 -0.75 4.62 5.23 2jwoA9 TRP 453 HB2 0.06 -0.06 0.18 -0.04 3.23 3.37 2jwoA9 TRP 453 HB3 0.00 -0.02 -0.02 -0.04 3.23 3.15 2jwoA9 TRP 453 HD1 0.06 -0.03 -0.05 -0.04 7.22 7.15 2jwoA9 TRP 453 HE1 0.00 0.02 -0.10 -0.04 10.20 10.08 2jwoA9 TRP 453 HE3 -0.14 -0.04 -0.31 -0.04 7.59 7.05 2jwoA9 TRP 453 HZ2 -0.05 0.02 -0.10 -0.04 7.44 7.26 2jwoA9 TRP 453 HZ3 -0.10 0.31 -0.32 -0.04 7.13 6.97 2jwoA9 TRP 453 HH2 -0.02 0.02 -0.10 -0.04 7.19 7.05 2jwoA9 VAL 454 H -0.04 0.65 0.31 -0.55 8.24 8.61 2jwoA9 VAL 454 HA -0.18 0.15 0.80 -0.75 4.13 4.14 2jwoA9 VAL 454 HB -0.01 0.03 0.17 -0.04 2.12 2.27 2jwoA9 VAL 454 HG13 0.03 0.02 -0.28 -0.04 0.97 0.69 2jwoA9 VAL 454 HG23 -0.18 -0.00 -0.11 -0.04 0.95 0.62 2jwoA9 HIS 455 H -0.51 0.12 0.11 -0.55 8.41 7.58 2jwoA9 HIS 455 HA -0.05 0.04 0.30 -0.75 4.63 4.17 2jwoA9 HIS 455 HB2 0.06 -0.01 -0.00 -0.04 3.26 3.26 2jwoA9 HIS 455 HB3 0.07 -0.10 0.01 -0.04 3.20 3.15 2jwoA9 HIS 455 HD2 -0.23 -0.04 -0.05 -0.04 6.97 6.61 2jwoA9 HIS 455 HE1 0.04 0.35 -0.11 -0.04 7.75 7.99 2jwoA9 ALA 456 H 0.13 0.10 0.07 -0.55 8.40 8.14 2jwoA9 ALA 456 HA 0.01 0.26 0.62 -0.75 4.34 4.47 2jwoA9 ALA 456 HB3 -0.03 0.03 0.03 -0.04 1.41 1.40 2jwoA9 GLN 457 H 0.26 0.09 0.05 -0.55 8.47 8.32 2jwoA9 GLN 457 HA 0.09 0.01 0.28 -0.75 4.36 3.98 2jwoA9 GLN 457 HB2 0.19 0.01 0.05 -0.04 2.15 2.37 2jwoA9 GLN 457 HB3 0.22 -0.04 0.01 -0.04 2.02 2.17 2jwoA9 GLN 457 HG2 -0.08 0.04 -0.13 -0.04 2.40 2.18 2jwoA9 GLN 457 HG3 -0.17 0.06 0.09 -0.04 2.39 2.33 2jwoA9 GLN 457 HE21 -2.20 0.02 -0.00 -0.04 6.97 4.75 2jwoA9 GLN 457 HE22 -0.93 0.08 0.02 -0.04 7.69 6.82 2jwoA9 CYS 458 H 0.18 -0.05 -0.78 -0.55 8.50 7.30 2jwoA9 CYS 458 HA 0.10 0.06 0.25 -0.75 4.58 4.23 2jwoA9 CYS 458 HB2 0.20 -0.02 -0.25 -0.04 2.97 2.86 2jwoA9 CYS 458 HB3 0.14 0.07 -0.19 -0.04 2.97 2.95 2jwoA9 MET 459 H 0.11 0.44 -0.75 -0.55 8.47 7.72 2jwoA9 MET 459 HA 0.06 0.15 0.72 -0.75 4.52 4.69 2jwoA9 MET 459 HB2 0.13 0.09 0.02 -0.04 2.15 2.36 2jwoA9 MET 459 HB3 0.07 -0.00 0.09 -0.04 2.03 2.14 2jwoA9 MET 459 HG2 0.11 -0.05 -0.24 -0.04 2.63 2.41 2jwoA9 MET 459 HG3 0.12 -0.04 -0.07 -0.04 2.56 2.52 2jwoA9 MET 459 HE3 0.09 -0.05 -0.16 -0.04 2.10 1.94 2jwoA9 ASP 460 H 0.03 0.32 -0.38 -0.55 8.40 7.83 2jwoA9 ASP 460 HA -0.01 0.00 0.36 -0.75 4.63 4.23 2jwoA9 ASP 460 HB2 0.01 -0.04 -0.16 -0.04 2.71 2.48 2jwoA9 ASP 460 HB3 0.02 0.17 0.11 -0.04 2.70 2.96 2jwoA9 LEU 461 H 0.02 0.09 0.07 -0.55 8.37 8.00 2jwoA9 LEU 461 HA 0.07 0.23 0.81 -0.75 4.35 4.71 2jwoA9 LEU 461 HB2 0.11 0.14 -0.43 -0.04 1.64 1.42 2jwoA9 LEU 461 HB3 0.13 -0.06 -0.16 -0.04 1.64 1.50 2jwoA9 LEU 461 HG 0.14 -0.02 0.07 -0.04 1.64 1.78 2jwoA9 LEU 461 HD13 0.20 0.12 -0.23 -0.04 0.93 0.98 2jwoA9 LEU 461 HD23 0.18 -0.01 -0.08 -0.04 0.89 0.94 2jwoA9 GLU 462 H 0.11 0.12 0.11 -0.55 8.60 8.40 2jwoA9 GLU 462 HA 0.15 0.26 0.75 -0.75 4.29 4.70 2jwoA9 GLU 462 HB2 0.10 -0.09 0.06 -0.04 2.09 2.11 2jwoA9 GLU 462 HB3 0.12 -0.09 0.21 -0.04 1.99 2.19 2jwoA9 GLU 462 HG2 0.09 0.16 -0.09 -0.04 2.34 2.46 2jwoA9 GLU 462 HG3 0.06 -0.04 -0.67 -0.04 2.34 1.65 2jwoA9 GLU 463 H 0.17 0.25 0.17 -0.55 8.60 8.64 2jwoA9 GLU 463 HA 0.24 0.13 0.57 -0.75 4.29 4.48 2jwoA9 GLU 463 HB2 0.21 0.07 0.14 -0.04 2.09 2.46 2jwoA9 GLU 463 HB3 0.12 0.05 0.12 -0.04 1.99 2.24 2jwoA9 GLU 463 HG2 0.10 0.06 -0.03 -0.04 2.34 2.43 2jwoA9 GLU 463 HG3 0.15 -0.01 0.16 -0.04 2.34 2.60 2jwoA9 ARG 464 H 0.10 0.05 -0.08 -0.55 8.46 7.98 2jwoA9 ARG 464 HA 0.08 0.14 0.42 -0.75 4.34 4.23 2jwoA9 ARG 464 HB2 0.07 0.05 0.13 -0.04 1.90 2.10 2jwoA9 ARG 464 HB3 0.07 -0.10 0.14 -0.04 1.80 1.87 2jwoA9 ARG 464 HG2 0.06 0.06 -0.00 -0.04 1.67 1.75 2jwoA9 ARG 464 HG3 0.08 0.01 -0.19 -0.04 1.67 1.53 2jwoA9 ARG 464 HD2 0.07 -0.03 0.06 -0.04 3.22 3.28 2jwoA9 ARG 464 HD3 0.05 0.02 0.03 -0.04 3.22 3.28 2jwoA9 THR 465 H 0.08 0.08 -0.09 -0.55 8.28 7.81 2jwoA9 THR 465 HA 0.05 0.09 0.32 -0.75 4.39 4.10 2jwoA9 THR 465 HB 0.09 0.02 -0.01 -0.04 4.32 4.38 2jwoA9 THR 465 HG23 0.16 0.04 -0.01 -0.04 1.22 1.38 2jwoA9 LEU 466 H 0.07 0.06 -0.68 -0.55 8.37 7.27 2jwoA9 LEU 466 HA -0.05 0.08 0.37 -0.75 4.35 3.99 2jwoA9 LEU 466 HB2 0.04 -0.02 0.13 -0.04 1.64 1.76 2jwoA9 LEU 466 HB3 0.01 0.06 0.03 -0.04 1.64 1.70 2jwoA9 LEU 466 HG -0.13 -0.00 0.02 -0.04 1.64 1.49 2jwoA9 LEU 466 HD13 -0.36 -0.04 0.05 -0.04 0.93 0.54 2jwoA9 LEU 466 HD23 -0.10 0.02 -0.01 -0.04 0.89 0.76 2jwoA9 ILE 467 H 0.07 0.43 -0.08 -0.55 8.25 8.12 2jwoA9 ILE 467 HA 0.04 0.05 0.43 -0.75 4.18 3.94 2jwoA9 ILE 467 HB 0.06 0.10 0.29 -0.04 1.89 2.31 2jwoA9 ILE 467 HG12 0.03 0.02 0.00 -0.04 1.49 1.50 2jwoA9 ILE 467 HG13 0.04 -0.01 0.04 -0.04 1.21 1.24 2jwoA9 ILE 467 HG23 0.07 -0.01 -0.07 -0.04 0.93 0.88 2jwoA9 ILE 467 HD13 0.04 -0.02 -0.00 -0.04 0.88 0.86 2jwoA9 HIS 468 H 0.16 0.58 -0.02 -0.55 8.41 8.59 2jwoA9 HIS 468 HA 0.02 -0.00 0.37 -0.75 4.63 4.26 2jwoA9 HIS 468 HB2 0.03 -0.06 0.05 -0.04 3.26 3.24 2jwoA9 HIS 468 HB3 0.04 0.05 0.14 -0.04 3.20 3.39 2jwoA9 HIS 468 HD2 0.03 0.16 -0.60 -0.04 6.97 6.52 2jwoA9 HIS 468 HE1 0.03 -0.03 0.01 -0.04 7.75 7.71 2jwoA9 LEU 469 H 0.17 0.64 -0.21 -0.55 8.37 8.41 2jwoA9 LEU 469 HA 0.16 0.08 0.29 -0.75 4.35 4.12 2jwoA9 LEU 469 HB2 -0.01 0.11 0.20 -0.04 1.64 1.90 2jwoA9 LEU 469 HB3 -0.05 -0.03 -0.01 -0.04 1.64 1.50 2jwoA9 LEU 469 HG 0.06 -0.02 -0.02 -0.04 1.64 1.62 2jwoA9 LEU 469 HD13 -0.35 -0.05 -0.14 -0.04 0.93 0.35 2jwoA9 LEU 469 HD23 -0.13 -0.01 -0.04 -0.04 0.89 0.67 2jwoA9 SER 470 H 0.04 0.29 -0.70 -0.55 8.46 7.55 2jwoA9 SER 470 HA 0.03 0.09 0.63 -0.75 4.49 4.48 2jwoA9 SER 470 HB2 0.01 0.09 0.11 -0.04 3.95 4.12 2jwoA9 SER 470 HB3 0.01 0.02 0.08 -0.04 3.93 4.00 2jwoA9 GLU 471 H -0.01 0.39 -0.21 -0.55 8.60 8.23 2jwoA9 GLU 471 HA -0.02 0.02 0.51 -0.75 4.29 4.04 2jwoA9 GLU 471 HB2 -0.13 0.17 0.26 -0.04 2.09 2.35 2jwoA9 GLU 471 HB3 -0.12 -0.11 0.02 -0.04 1.99 1.74 2jwoA9 GLU 471 HG2 -0.03 -0.04 0.03 -0.04 2.34 2.26 2jwoA9 GLU 471 HG3 -0.02 0.07 -0.07 -0.04 2.34 2.28 2jwoA9 GLY 472 H -0.03 0.32 -0.44 -0.55 8.43 7.73 2jwoA9 GLY 472 HA2 -0.00 0.05 0.23 -0.51 4.01 3.77 2jwoA9 GLY 472 HA3 -0.03 0.07 0.62 -0.51 4.01 4.17 2jwoA9 SER 473 H -0.09 0.13 -0.04 -0.55 8.46 7.91 2jwoA9 SER 473 HA 0.04 0.02 0.42 -0.75 4.49 4.21 2jwoA9 SER 473 HB2 0.16 -0.04 0.09 -0.04 3.95 4.12 2jwoA9 SER 473 HB3 -0.01 0.02 0.12 -0.04 3.93 4.02 2jwoA9 ASN 474 H 0.07 0.21 0.27 -0.55 8.53 8.53 2jwoA9 ASN 474 HA 0.09 0.14 0.60 -0.75 4.76 4.84 2jwoA9 ASN 474 HB2 0.10 0.10 0.22 -0.04 2.88 3.26 2jwoA9 ASN 474 HB3 0.07 -0.05 0.25 -0.04 2.79 3.01 2jwoA9 ASN 474 HD21 0.09 0.06 0.04 -0.04 7.03 7.17 2jwoA9 ASN 474 HD22 0.12 -0.02 0.08 -0.04 7.74 7.89 2jwoA9 LYS 475 H 0.16 0.15 -0.73 -0.55 8.42 7.45 2jwoA9 LYS 475 HA 0.08 0.05 0.40 -0.75 4.32 4.10 2jwoA9 LYS 475 HB2 0.11 -0.04 0.06 -0.04 1.87 1.96 2jwoA9 LYS 475 HB3 0.09 0.01 0.15 -0.04 1.79 2.00 2jwoA9 LYS 475 HG2 0.09 -0.00 -0.01 -0.04 1.46 1.49 2jwoA9 LYS 475 HG3 0.14 0.02 0.01 -0.04 1.46 1.59 2jwoA9 LYS 475 HD2 0.06 -0.02 0.03 -0.04 1.69 1.72 2jwoA9 LYS 475 HD3 0.04 -0.00 0.00 -0.04 1.68 1.68 2jwoA9 LYS 475 HE2 0.05 0.01 -0.00 -0.04 2.99 3.01 2jwoA9 LYS 475 HE3 0.08 -0.01 0.00 -0.04 2.99 3.02 2jwoA9 TYR 476 H -0.10 0.56 0.42 -0.55 8.29 8.63 2jwoA9 TYR 476 HA 0.00 0.11 0.80 -0.75 4.56 4.71 2jwoA9 TYR 476 HB2 -0.14 0.00 -0.36 -0.04 3.06 2.51 2jwoA9 TYR 476 HB3 -0.31 0.07 -0.02 -0.04 2.98 2.68 2jwoA9 TYR 476 HD2 -0.15 -0.03 -0.33 -0.04 7.15 6.59 2jwoA9 TYR 476 HE2 -0.06 -0.08 -0.17 -0.04 6.85 6.50 2jwoA9 TYR 477 H -0.48 0.24 0.17 -0.55 8.29 7.68 2jwoA9 TYR 477 HA 0.05 -0.02 0.92 -0.75 4.56 4.76 2jwoA9 TYR 477 HB2 -0.14 0.00 0.06 -0.04 3.06 2.94 2jwoA9 TYR 477 HB3 -0.00 0.07 -0.17 -0.04 2.98 2.84 2jwoA9 TYR 477 HD2 -0.06 -0.04 -0.15 -0.04 7.15 6.86 2jwoA9 TYR 477 HE2 -0.08 -0.06 0.03 -0.04 6.85 6.70 2jwoA9 CYS 478 H 0.21 0.02 0.06 -0.55 8.50 8.25 2jwoA9 CYS 478 HA 0.17 0.17 0.29 -0.75 4.58 4.47 2jwoA9 CYS 478 HB2 0.14 0.07 0.14 -0.04 2.97 3.28 2jwoA9 CYS 478 HB3 0.17 0.04 0.10 -0.04 2.97 3.23 2jwoA9 ASN 479 H 0.07 0.14 0.15 -0.55 8.53 8.35 2jwoA9 ASN 479 HA 0.01 0.25 0.65 -0.75 4.76 4.92 2jwoA9 ASN 479 HB2 0.04 0.07 0.08 -0.04 2.88 3.03 2jwoA9 ASN 479 HB3 0.02 -0.07 0.13 -0.04 2.79 2.83 2jwoA9 ASN 479 HD21 0.01 0.06 0.06 -0.04 7.03 7.12 2jwoA9 ASN 479 HD22 0.00 0.02 0.02 -0.04 7.74 7.74 2jwoA9 GLU 480 H -0.08 0.07 0.05 -0.55 8.60 8.09 2jwoA9 GLU 480 HA -0.11 0.17 0.50 -0.75 4.29 4.10 2jwoA9 GLU 480 HB2 -0.17 -0.04 0.12 -0.04 2.09 1.96 2jwoA9 GLU 480 HB3 -0.75 0.02 -0.01 -0.04 1.99 1.21 2jwoA9 GLU 480 HG2 -0.15 0.01 0.04 -0.04 2.34 2.20 2jwoA9 GLU 480 HG3 -0.13 0.04 0.16 -0.04 2.34 2.37 2jwoA9 HIS 481 H 0.01 0.08 -0.92 -0.55 8.41 7.04 2jwoA9 HIS 481 HA 0.12 0.24 0.69 -0.75 4.63 4.92 2jwoA9 HIS 481 HB2 0.28 -0.12 -0.09 -0.04 3.26 3.30 2jwoA9 HIS 481 HB3 0.31 0.06 0.11 -0.04 3.20 3.64 2jwoA9 HIS 481 HD2 0.22 0.14 -0.00 -0.04 6.97 7.29 2jwoA9 HIS 481 HE1 -0.28 0.01 -0.09 -0.04 7.75 7.34 2jwoA9 VAL 482 H 0.04 0.23 -0.23 -0.55 8.24 7.72 2jwoA9 VAL 482 HA -0.07 0.16 0.68 -0.75 4.13 4.14 2jwoA9 VAL 482 HB 0.00 0.35 0.09 -0.04 2.12 2.52 2jwoA9 VAL 482 HG13 -0.02 -0.05 0.03 -0.04 0.97 0.88 2jwoA9 VAL 482 HG23 -0.09 -0.00 0.03 -0.04 0.95 0.84 2jwoA9 GLN 483 H -0.01 0.06 -0.11 -0.55 8.47 7.86 2jwoA9 GLN 483 HA -0.06 0.19 0.61 -0.75 4.36 4.34 2jwoA9 GLN 483 HB2 -0.02 -0.02 0.06 -0.04 2.15 2.13 2jwoA9 GLN 483 HB3 -0.01 0.02 0.06 -0.04 2.02 2.04 2jwoA9 GLN 483 HG2 -0.02 -0.01 0.06 -0.04 2.40 2.40 2jwoA9 GLN 483 HG3 -0.04 0.03 0.10 -0.04 2.39 2.44 2jwoA9 GLN 483 HE21 -0.04 -0.04 -0.22 -0.04 6.97 6.63 2jwoA9 GLN 483 HE22 -0.03 0.01 -0.05 -0.04 7.69 7.59 2jwoA9 ILE 484 H -0.08 0.17 -0.96 -0.55 8.25 6.84 2jwoA9 ILE 484 HA -0.04 0.19 0.73 -0.75 4.18 4.31 2jwoA9 ILE 484 HB 0.03 -0.03 0.01 -0.04 1.89 1.86 2jwoA9 ILE 484 HG12 0.03 0.11 -0.18 -0.04 1.49 1.41 2jwoA9 ILE 484 HG13 0.03 -0.21 -0.74 -0.04 1.21 0.25 2jwoA9 ILE 484 HG23 0.02 -0.00 -0.10 -0.04 0.93 0.81 2jwoA9 ILE 484 HD13 0.16 0.01 -0.03 -0.04 0.88 0.97 2jwoA9 ALA 485 H -0.09 0.17 -0.12 -0.55 8.40 7.81 2jwoA9 ALA 485 HA -0.22 0.08 0.44 -0.75 4.34 3.88 2jwoA9 ALA 485 HB3 -0.10 0.01 0.09 -0.04 1.41 1.36 2jwoA9 ARG 486 H -0.16 0.25 0.28 -0.55 8.46 8.28 2jwoA9 ARG 486 HA -0.04 0.14 0.84 -0.75 4.34 4.52 2jwoA9 ARG 486 HB2 -0.12 0.07 -0.08 -0.04 1.90 1.73 2jwoA9 ARG 486 HB3 -0.11 -0.05 -0.01 -0.04 1.80 1.59 2jwoA9 ARG 486 HG2 0.02 -0.04 -0.02 -0.04 1.67 1.59 2jwoA9 ARG 486 HG3 -0.00 0.04 0.04 -0.04 1.67 1.70 2jwoA9 ARG 486 HD2 0.04 0.02 -0.08 -0.04 3.22 3.16 2jwoA9 ARG 486 HD3 0.15 -0.05 -0.03 -0.04 3.22 3.26 2jwoA9 ALA 487 H -0.01 0.08 0.03 -0.55 8.40 7.95 2jwoA9 ALA 487 HA 0.01 0.04 0.18 -0.75 4.34 3.81 2jwoA9 ALA 487 HB3 0.02 0.02 -0.13 -0.04 1.41 1.28