============================================================================= 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 61.775 -12.428 -8.879 -99.200 -91.000 TYR 10 0.840 60.320 -6.209 0.121 -99.200 -91.000 TRP 11 1.040 65.542 -10.290 -4.852 -99.200 -91.000 TRP6 11 1.020 67.371 -9.056 -3.924 -99.200 -91.000 TRP 25 1.040 70.452 -4.920 -1.932 -99.200 -91.000 TRP6 25 1.020 70.265 -6.357 -0.047 -99.200 -91.000 PHE 28 1.000 75.681 -0.935 3.452 -99.200 -91.000 TYR 29 0.840 69.101 -1.771 4.494 -99.200 -91.000 TYR 40 0.840 52.070 2.923 3.647 -99.200 -91.000 HIS 43 0.900 50.775 11.236 -3.524 -99.200 -91.000 HIS 47 0.900 54.791 3.301 -4.087 -99.200 -91.000 TRP 48 1.040 55.009 -2.645 1.359 -99.200 -91.000 TRP6 48 1.020 56.402 -2.124 3.238 -99.200 -91.000 HIS 50 0.900 64.053 -2.006 -3.613 -99.200 -91.000 HIS 63 0.900 61.860 7.912 12.518 -99.200 -91.000 TYR 71 0.840 60.639 8.274 3.533 -99.200 -91.000 TYR 72 0.840 54.334 11.970 2.223 -99.200 -91.000 HIS 76 0.900 54.058 8.243 -5.759 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jwoA19 GLY 406 HA2 -0.03 -0.03 0.19 -0.51 4.01 3.64 2jwoA19 GLY 406 HA3 -0.02 -0.01 0.20 -0.51 4.01 3.67 2jwoA19 PRO 407 HA -0.01 0.04 0.46 -0.51 4.44 4.42 2jwoA19 PRO 407 HB2 -0.01 0.13 0.04 -0.04 2.28 2.40 2jwoA19 PRO 407 HB3 -0.01 -0.04 0.11 -0.04 2.02 2.04 2jwoA19 PRO 407 HG2 -0.01 0.05 0.07 -0.04 2.03 2.10 2jwoA19 PRO 407 HG3 -0.01 -0.01 0.08 -0.04 2.03 2.05 2jwoA19 PRO 407 HD2 -0.01 0.17 0.19 -0.04 3.68 3.98 2jwoA19 PRO 407 HD3 -0.01 0.06 0.16 -0.04 3.65 3.82 2jwoA19 LEU 408 H -0.03 0.10 -0.21 -0.55 8.37 7.69 2jwoA19 LEU 408 HA -0.04 -0.01 0.25 -0.75 4.35 3.79 2jwoA19 LEU 408 HB2 -0.03 0.12 -0.71 -0.04 1.64 0.98 2jwoA19 LEU 408 HB3 -0.04 -0.05 0.08 -0.04 1.64 1.60 2jwoA19 LEU 408 HG -0.07 0.04 -0.02 -0.04 1.64 1.55 2jwoA19 LEU 408 HD13 -0.05 0.01 -0.03 -0.04 0.93 0.81 2jwoA19 LEU 408 HD23 -0.09 -0.02 0.10 -0.04 0.89 0.83 2jwoA19 GLY 409 H -0.04 0.00 0.16 -0.55 8.43 8.00 2jwoA19 GLY 409 HA2 -0.02 -0.02 0.30 -0.51 4.01 3.76 2jwoA19 GLY 409 HA3 -0.02 0.23 0.92 -0.51 4.01 4.63 2jwoA19 SER 410 H -0.04 0.05 0.13 -0.55 8.46 8.05 2jwoA19 SER 410 HA -0.03 0.12 0.64 -0.75 4.49 4.46 2jwoA19 SER 410 HB2 -0.03 0.04 -0.44 -0.04 3.95 3.48 2jwoA19 SER 410 HB3 -0.05 -0.04 0.05 -0.04 3.93 3.85 2jwoA19 PRO 411 HA -0.02 0.09 0.46 -0.51 4.44 4.46 2jwoA19 PRO 411 HB2 0.00 -0.08 0.17 -0.04 2.28 2.33 2jwoA19 PRO 411 HB3 -0.00 0.03 0.13 -0.04 2.02 2.13 2jwoA19 PRO 411 HG2 -0.01 0.03 -0.03 -0.04 2.03 1.99 2jwoA19 PRO 411 HG3 -0.01 0.04 0.05 -0.04 2.03 2.07 2jwoA19 PRO 411 HD2 -0.02 0.12 0.16 -0.04 3.68 3.90 2jwoA19 PRO 411 HD3 -0.02 0.13 0.09 -0.04 3.65 3.80 2jwoA19 GLU 412 H 0.03 0.02 0.13 -0.55 8.60 8.24 2jwoA19 GLU 412 HA 0.08 -0.01 0.36 -0.75 4.29 3.96 2jwoA19 GLU 412 HB2 -0.00 -0.08 -0.36 -0.04 2.09 1.60 2jwoA19 GLU 412 HB3 -0.02 0.15 -0.05 -0.04 1.99 2.03 2jwoA19 GLU 412 HG2 -0.01 0.05 0.09 -0.04 2.34 2.43 2jwoA19 GLU 412 HG3 0.02 -0.02 0.12 -0.04 2.34 2.42 2jwoA19 PHE 413 H 0.12 0.17 0.17 -0.55 8.34 8.25 2jwoA19 PHE 413 HA 0.10 0.17 0.82 -0.75 4.62 4.95 2jwoA19 PHE 413 HB2 0.02 -0.08 -0.09 -0.04 3.15 2.96 2jwoA19 PHE 413 HB3 0.02 0.06 -0.07 -0.04 3.06 3.03 2jwoA19 PHE 413 HD2 0.17 -0.11 -0.14 -0.04 7.28 7.16 2jwoA19 PHE 413 HE2 0.11 -0.02 0.03 -0.04 7.38 7.45 2jwoA19 PHE 413 HZ 0.03 -0.01 0.02 -0.04 7.32 7.32 2jwoA19 GLY 414 H 0.17 0.12 0.07 -0.55 8.43 8.25 2jwoA19 GLY 414 HA2 -0.26 0.17 0.49 -0.51 4.01 3.91 2jwoA19 GLY 414 HA3 -0.29 -0.03 0.41 -0.51 4.01 3.59 2jwoA19 TYR 415 H -0.82 0.15 0.09 -0.55 8.29 7.17 2jwoA19 TYR 415 HA -0.23 0.24 0.66 -0.75 4.56 4.48 2jwoA19 TYR 415 HB2 -0.70 -0.01 0.14 -0.04 3.06 2.46 2jwoA19 TYR 415 HB3 -0.29 -0.07 0.19 -0.04 2.98 2.77 2jwoA19 TYR 415 HD2 -0.29 -0.02 -0.01 -0.04 7.15 6.79 2jwoA19 TYR 415 HE2 -0.34 0.02 -0.06 -0.04 6.85 6.43 2jwoA19 TRP 416 H -0.12 0.09 -0.60 -0.55 7.97 6.79 2jwoA19 TRP 416 HA 0.09 0.16 0.50 -0.75 4.62 4.61 2jwoA19 TRP 416 HB2 0.53 0.03 0.13 -0.04 3.23 3.87 2jwoA19 TRP 416 HB3 0.23 0.05 0.21 -0.04 3.23 3.69 2jwoA19 TRP 416 HD1 -0.04 -0.03 0.08 -0.04 7.22 7.19 2jwoA19 TRP 416 HE1 -0.08 0.10 0.06 -0.04 10.20 10.25 2jwoA19 TRP 416 HE3 -0.08 0.28 -0.29 -0.04 7.59 7.45 2jwoA19 TRP 416 HZ2 -0.05 0.22 0.07 -0.04 7.44 7.64 2jwoA19 TRP 416 HZ3 -0.42 -0.00 -0.35 -0.04 7.13 6.31 2jwoA19 TRP 416 HH2 -0.13 0.09 -0.17 -0.04 7.19 6.94 2jwoA19 ILE 417 H 0.28 0.40 -0.39 -0.55 8.25 7.99 2jwoA19 ILE 417 HA 0.09 0.24 0.79 -0.75 4.18 4.54 2jwoA19 ILE 417 HB 0.05 -0.06 0.09 -0.04 1.89 1.93 2jwoA19 ILE 417 HG12 0.10 0.01 -0.14 -0.04 1.49 1.42 2jwoA19 ILE 417 HG13 0.09 -0.07 -0.26 -0.04 1.21 0.93 2jwoA19 ILE 417 HG23 0.03 0.03 -0.32 -0.04 0.93 0.63 2jwoA19 ILE 417 HD13 0.05 0.04 -0.20 -0.04 0.88 0.73 2jwoA19 THR 418 H 0.08 0.21 0.07 -0.55 8.28 8.09 2jwoA19 THR 418 HA 0.16 0.05 0.86 -0.75 4.39 4.70 2jwoA19 THR 418 HB 0.07 0.05 0.22 -0.04 4.32 4.62 2jwoA19 THR 418 HG23 0.08 0.04 0.04 -0.04 1.22 1.33 2jwoA19 CYS 419 H 0.18 0.15 0.11 -0.55 8.50 8.40 2jwoA19 CYS 419 HA 0.02 0.23 0.52 -0.75 4.58 4.60 2jwoA19 CYS 419 HB2 -0.13 -0.13 0.29 -0.04 2.97 2.96 2jwoA19 CYS 419 HB3 -0.16 -0.00 0.20 -0.04 2.97 2.96 2jwoA19 CYS 420 H 0.10 0.02 -0.41 -0.55 8.50 7.67 2jwoA19 CYS 420 HA 0.06 0.17 0.59 -0.75 4.58 4.65 2jwoA19 CYS 420 HB2 0.09 -0.09 -0.33 -0.04 2.97 2.60 2jwoA19 CYS 420 HB3 0.06 -0.13 -0.07 -0.04 2.97 2.79 2jwoA19 PRO 421 HA 0.02 0.16 0.50 -0.51 4.44 4.62 2jwoA19 PRO 421 HB2 0.01 0.07 0.04 -0.04 2.28 2.36 2jwoA19 PRO 421 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 2jwoA19 PRO 421 HG2 0.01 0.08 0.00 -0.04 2.03 2.08 2jwoA19 PRO 421 HG3 -0.01 0.05 0.06 -0.04 2.03 2.09 2jwoA19 PRO 421 HD2 0.02 0.09 0.14 -0.04 3.68 3.89 2jwoA19 PRO 421 HD3 -0.01 0.11 0.18 -0.04 3.65 3.89 2jwoA19 THR 422 H 0.05 0.01 -0.41 -0.55 8.28 7.38 2jwoA19 THR 422 HA 0.04 0.25 0.72 -0.75 4.39 4.65 2jwoA19 THR 422 HB 0.03 0.05 -0.17 -0.04 4.32 4.18 2jwoA19 THR 422 HG23 0.04 -0.01 -0.03 -0.04 1.22 1.17 2jwoA19 CYS 423 H 0.07 0.23 -0.17 -0.55 8.50 8.09 2jwoA19 CYS 423 HA 0.10 0.20 0.77 -0.75 4.58 4.90 2jwoA19 CYS 423 HB2 0.13 -0.07 -0.00 -0.04 2.97 2.99 2jwoA19 CYS 423 HB3 0.13 0.07 0.14 -0.04 2.97 3.27 2jwoA19 ASP 424 H 0.12 0.07 0.10 -0.55 8.40 8.14 2jwoA19 ASP 424 HA 0.10 0.20 0.55 -0.75 4.63 4.73 2jwoA19 ASP 424 HB2 0.07 0.10 -0.34 -0.04 2.71 2.50 2jwoA19 ASP 424 HB3 0.09 -0.01 -0.03 -0.04 2.70 2.70 2jwoA19 VAL 425 H 0.14 0.04 0.08 -0.55 8.24 7.95 2jwoA19 VAL 425 HA 0.18 0.05 0.45 -0.75 4.13 4.05 2jwoA19 VAL 425 HB -0.07 0.12 0.25 -0.04 2.12 2.38 2jwoA19 VAL 425 HG13 -0.49 -0.01 -0.07 -0.04 0.97 0.36 2jwoA19 VAL 425 HG23 -0.30 -0.04 0.07 -0.04 0.95 0.64 2jwoA19 ASP 426 H 0.31 0.24 0.17 -0.55 8.40 8.58 2jwoA19 ASP 426 HA 0.22 0.10 0.67 -0.75 4.63 4.87 2jwoA19 ASP 426 HB2 0.10 0.16 -0.15 -0.04 2.71 2.77 2jwoA19 ASP 426 HB3 -0.05 -0.13 -0.02 -0.04 2.70 2.46 2jwoA19 ILE 427 H -1.84 0.21 0.14 -0.55 8.25 6.20 2jwoA19 ILE 427 HA 0.02 0.08 0.35 -0.75 4.18 3.87 2jwoA19 ILE 427 HB -1.68 -0.02 0.14 -0.04 1.89 0.28 2jwoA19 ILE 427 HG12 -0.15 0.06 -0.04 -0.04 1.49 1.31 2jwoA19 ILE 427 HG13 -0.01 0.09 0.06 -0.04 1.21 1.31 2jwoA19 ILE 427 HG23 -0.64 0.01 0.03 -0.04 0.93 0.29 2jwoA19 ILE 427 HD13 0.28 -0.00 0.01 -0.04 0.88 1.13 2jwoA19 ASN 428 H -0.26 0.01 -0.34 -0.55 8.53 7.38 2jwoA19 ASN 428 HA -0.07 0.09 0.35 -0.75 4.76 4.38 2jwoA19 ASN 428 HB2 -0.10 -0.03 0.08 -0.04 2.88 2.79 2jwoA19 ASN 428 HB3 -0.04 -0.01 -0.03 -0.04 2.79 2.67 2jwoA19 ASN 428 HD21 -0.01 -0.02 -0.04 -0.04 7.03 6.92 2jwoA19 ASN 428 HD22 -0.01 0.00 -0.01 -0.04 7.74 7.68 2jwoA19 THR 429 H 0.05 0.33 -0.46 -0.55 8.28 7.65 2jwoA19 THR 429 HA 0.05 0.18 0.80 -0.75 4.39 4.66 2jwoA19 THR 429 HB 0.05 -0.01 -0.15 -0.04 4.32 4.17 2jwoA19 THR 429 HG23 0.13 -0.04 -0.04 -0.04 1.22 1.22 2jwoA19 TRP 430 H 0.24 0.16 0.07 -0.55 7.97 7.89 2jwoA19 TRP 430 HA 0.12 0.11 0.81 -0.75 4.62 4.91 2jwoA19 TRP 430 HB2 0.27 -0.11 -0.17 -0.04 3.23 3.19 2jwoA19 TRP 430 HB3 0.32 -0.05 -0.25 -0.04 3.23 3.21 2jwoA19 TRP 430 HD1 0.12 -0.00 -0.00 -0.04 7.22 7.30 2jwoA19 TRP 430 HE1 0.13 -0.12 0.01 -0.04 10.20 10.17 2jwoA19 TRP 430 HE3 0.45 0.07 -0.51 -0.04 7.59 7.55 2jwoA19 TRP 430 HZ2 0.35 -0.18 -0.19 -0.04 7.44 7.38 2jwoA19 TRP 430 HZ3 0.24 -0.00 -0.70 -0.04 7.13 6.62 2jwoA19 TRP 430 HH2 0.19 -0.03 -0.35 -0.04 7.19 6.96 2jwoA19 VAL 431 H -1.87 0.13 0.13 -0.55 8.24 6.07 2jwoA19 VAL 431 HA -0.15 0.20 0.60 -0.75 4.13 4.02 2jwoA19 VAL 431 HB -0.33 0.08 -0.02 -0.04 2.12 1.82 2jwoA19 VAL 431 HG13 -0.12 0.03 -0.32 -0.04 0.97 0.51 2jwoA19 VAL 431 HG23 -0.45 -0.03 -0.18 -0.04 0.95 0.25 2jwoA19 PRO 432 HA -0.00 -0.09 0.38 -0.51 4.44 4.21 2jwoA19 PRO 432 HB2 0.01 0.11 0.07 -0.04 2.28 2.43 2jwoA19 PRO 432 HB3 0.19 0.11 0.01 -0.04 2.02 2.29 2jwoA19 PRO 432 HG2 -0.11 0.01 0.17 -0.04 2.03 2.07 2jwoA19 PRO 432 HG3 0.03 0.11 0.16 -0.04 2.03 2.30 2jwoA19 PRO 432 HD2 -0.18 0.12 0.19 -0.04 3.68 3.76 2jwoA19 PRO 432 HD3 0.05 0.14 0.17 -0.04 3.65 3.97 2jwoA19 PHE 433 H -0.23 0.02 0.26 -0.55 8.34 7.83 2jwoA19 PHE 433 HA -0.30 0.24 0.80 -0.75 4.62 4.60 2jwoA19 PHE 433 HB2 -0.66 0.07 0.04 -0.04 3.15 2.56 2jwoA19 PHE 433 HB3 -0.99 -0.11 0.00 -0.04 3.06 1.93 2jwoA19 PHE 433 HD2 -0.31 -0.02 0.02 -0.04 7.28 6.93 2jwoA19 PHE 433 HE2 -0.13 -0.00 0.01 -0.04 7.38 7.21 2jwoA19 PHE 433 HZ -0.10 0.01 0.00 -0.04 7.32 7.19 2jwoA19 TYR 434 H -0.07 -0.05 0.16 -0.55 8.29 7.77 2jwoA19 TYR 434 HA 0.14 0.10 0.68 -0.75 4.56 4.73 2jwoA19 TYR 434 HB2 0.15 0.04 0.06 -0.04 3.06 3.26 2jwoA19 TYR 434 HB3 0.10 -0.03 0.15 -0.04 2.98 3.16 2jwoA19 TYR 434 HD2 0.22 0.10 0.07 -0.04 7.15 7.49 2jwoA19 TYR 434 HE2 0.28 0.02 0.02 -0.04 6.85 7.13 2jwoA19 SER 435 H 0.20 0.08 0.20 -0.55 8.46 8.39 2jwoA19 SER 435 HA 0.09 0.25 0.58 -0.75 4.49 4.65 2jwoA19 SER 435 HB2 0.08 0.03 0.09 -0.04 3.95 4.10 2jwoA19 SER 435 HB3 0.09 -0.05 0.11 -0.04 3.93 4.04 2jwoA19 THR 436 H 0.14 -0.02 0.01 -0.55 8.28 7.86 2jwoA19 THR 436 HA 0.06 0.17 0.49 -0.75 4.39 4.36 2jwoA19 THR 436 HB 0.04 0.05 0.10 -0.04 4.32 4.46 2jwoA19 THR 436 HG23 0.05 0.01 -0.00 -0.04 1.22 1.23 2jwoA19 GLU 437 H 0.18 0.10 -0.84 -0.55 8.60 7.50 2jwoA19 GLU 437 HA 0.11 0.16 0.84 -0.75 4.29 4.64 2jwoA19 GLU 437 HB2 0.42 -0.08 0.06 -0.04 2.09 2.45 2jwoA19 GLU 437 HB3 0.30 0.08 0.05 -0.04 1.99 2.38 2jwoA19 GLU 437 HG2 0.10 -0.16 -0.44 -0.04 2.34 1.80 2jwoA19 GLU 437 HG3 0.08 -0.10 -0.09 -0.04 2.34 2.19 2jwoA19 LEU 438 H 0.10 0.17 0.04 -0.55 8.37 8.13 2jwoA19 LEU 438 HA 0.10 0.14 0.38 -0.75 4.35 4.21 2jwoA19 LEU 438 HB2 0.08 -0.06 0.13 -0.04 1.64 1.75 2jwoA19 LEU 438 HB3 0.09 0.05 -0.05 -0.04 1.64 1.69 2jwoA19 LEU 438 HG 0.05 0.01 0.00 -0.04 1.64 1.65 2jwoA19 LEU 438 HD13 0.05 0.02 0.02 -0.04 0.93 0.98 2jwoA19 LEU 438 HD23 0.05 0.02 -0.09 -0.04 0.89 0.82 2jwoA19 ASN 439 H 0.18 0.00 -0.16 -0.55 8.53 8.00 2jwoA19 ASN 439 HA 0.48 0.14 0.41 -0.75 4.76 5.03 2jwoA19 ASN 439 HB2 0.18 -0.05 -0.42 -0.04 2.88 2.55 2jwoA19 ASN 439 HB3 0.29 -0.04 0.13 -0.04 2.79 3.13 2jwoA19 ASN 439 HD21 0.12 -0.04 -0.04 -0.04 7.03 7.03 2jwoA19 ASN 439 HD22 0.12 0.01 0.04 -0.04 7.74 7.86 2jwoA19 LYS 440 H 0.40 0.20 -0.08 -0.55 8.42 8.39 2jwoA19 LYS 440 HA -0.91 0.15 0.59 -0.75 4.32 3.40 2jwoA19 LYS 440 HB2 -0.32 0.02 0.03 -0.04 1.87 1.56 2jwoA19 LYS 440 HB3 -0.15 0.10 -0.25 -0.04 1.79 1.45 2jwoA19 LYS 440 HG2 0.07 -0.26 -0.05 -0.04 1.46 1.17 2jwoA19 LYS 440 HG3 -0.03 0.08 -0.22 -0.04 1.46 1.25 2jwoA19 LYS 440 HD2 -0.01 0.06 -0.06 -0.04 1.69 1.64 2jwoA19 LYS 440 HD3 -0.04 0.04 -0.09 -0.04 1.68 1.55 2jwoA19 LYS 440 HE2 0.03 -0.07 -0.00 -0.04 2.99 2.91 2jwoA19 LYS 440 HE3 0.03 0.00 0.03 -0.04 2.99 3.01 2jwoA19 PRO 441 HA 0.56 0.03 0.45 -0.51 4.44 4.97 2jwoA19 PRO 441 HB2 -0.04 -0.06 -0.06 -0.04 2.28 2.07 2jwoA19 PRO 441 HB3 -0.34 0.05 0.07 -0.04 2.02 1.76 2jwoA19 PRO 441 HG2 -0.37 0.03 0.09 -0.04 2.03 1.74 2jwoA19 PRO 441 HG3 -0.91 0.12 0.02 -0.04 2.03 1.22 2jwoA19 PRO 441 HD2 -1.10 0.06 0.18 -0.04 3.68 2.78 2jwoA19 PRO 441 HD3 -2.18 0.17 0.06 -0.04 3.65 1.66 2jwoA19 ALA 442 H -0.34 0.05 0.15 -0.55 8.40 7.71 2jwoA19 ALA 442 HA -0.29 0.16 0.48 -0.75 4.34 3.93 2jwoA19 ALA 442 HB3 -0.65 -0.01 0.14 -0.04 1.41 0.85 2jwoA19 MET 443 H -0.64 0.32 0.12 -0.55 8.47 7.72 2jwoA19 MET 443 HA -0.23 -0.07 0.00 -0.75 4.52 3.47 2jwoA19 MET 443 HB2 -1.90 0.02 0.03 -0.04 2.15 0.26 2jwoA19 MET 443 HB3 -0.54 0.06 -0.13 -0.04 2.03 1.38 2jwoA19 MET 443 HG2 0.04 0.05 -0.19 -0.04 2.63 2.49 2jwoA19 MET 443 HG3 0.11 -0.05 -0.15 -0.04 2.56 2.43 2jwoA19 MET 443 HE3 -0.09 0.02 -0.26 -0.04 2.10 1.73 2jwoA19 ILE 444 H 0.12 0.38 0.28 -0.55 8.25 8.48 2jwoA19 ILE 444 HA 0.14 0.18 0.76 -0.75 4.18 4.52 2jwoA19 ILE 444 HB -0.17 -0.01 -0.19 -0.04 1.89 1.48 2jwoA19 ILE 444 HG12 -0.32 0.15 -0.13 -0.04 1.49 1.15 2jwoA19 ILE 444 HG13 -0.23 -0.01 0.12 -0.04 1.21 1.05 2jwoA19 ILE 444 HG23 -0.18 -0.02 -0.10 -0.04 0.93 0.58 2jwoA19 ILE 444 HD13 -0.75 -0.02 -0.08 -0.04 0.88 -0.02 2jwoA19 TYR 445 H -0.37 0.19 0.14 -0.55 8.29 7.69 2jwoA19 TYR 445 HA -1.15 0.27 0.93 -0.75 4.56 3.85 2jwoA19 TYR 445 HB2 -1.41 -0.02 -0.03 -0.04 3.06 1.55 2jwoA19 TYR 445 HB3 -0.57 -0.00 0.15 -0.04 2.98 2.51 2jwoA19 TYR 445 HD2 -0.45 -0.01 -0.03 -0.04 7.15 6.62 2jwoA19 TYR 445 HE2 -0.17 -0.06 -0.02 -0.04 6.85 6.56 2jwoA19 CYS 446 H -0.53 0.53 0.32 -0.55 8.50 8.27 2jwoA19 CYS 446 HA -0.42 0.16 0.76 -0.75 4.58 4.33 2jwoA19 CYS 446 HB2 -0.32 -0.06 0.05 -0.04 2.97 2.60 2jwoA19 CYS 446 HB3 -0.16 -0.13 0.26 -0.04 2.97 2.90 2jwoA19 SER 447 H -0.63 0.25 0.20 -0.55 8.46 7.73 2jwoA19 SER 447 HA -0.51 0.14 0.49 -0.75 4.49 3.85 2jwoA19 SER 447 HB2 -0.32 -0.04 0.17 -0.04 3.95 3.72 2jwoA19 SER 447 HB3 -0.56 0.09 0.12 -0.04 3.93 3.54 2jwoA19 HIS 448 H -0.07 0.06 0.07 -0.55 8.41 7.92 2jwoA19 HIS 448 HA 0.03 0.02 0.29 -0.75 4.63 4.21 2jwoA19 HIS 448 HB2 -0.03 -0.06 -0.39 -0.04 3.26 2.74 2jwoA19 HIS 448 HB3 -0.19 0.11 -0.12 -0.04 3.20 2.95 2jwoA19 HIS 448 HD2 0.01 0.06 0.07 -0.04 6.97 7.05 2jwoA19 HIS 448 HE1 0.04 -0.04 0.04 -0.04 7.75 7.75 2jwoA19 GLY 449 H -0.44 0.02 0.12 -0.55 8.43 7.59 2jwoA19 GLY 449 HA2 -0.05 0.14 0.59 -0.51 4.01 4.19 2jwoA19 GLY 449 HA3 -0.16 -0.03 0.33 -0.51 4.01 3.64 2jwoA19 ASP 450 H -0.30 -0.03 0.02 -0.55 8.40 7.55 2jwoA19 ASP 450 HA -0.05 0.12 0.58 -0.75 4.63 4.52 2jwoA19 ASP 450 HB2 -0.26 -0.06 0.17 -0.04 2.71 2.52 2jwoA19 ASP 450 HB3 -0.11 0.03 0.04 -0.04 2.70 2.63 2jwoA19 GLY 451 H 0.04 0.28 0.08 -0.55 8.43 8.28 2jwoA19 GLY 451 HA2 0.04 0.21 0.58 -0.51 4.01 4.33 2jwoA19 GLY 451 HA3 0.23 0.01 0.39 -0.51 4.01 4.13 2jwoA19 HIS 452 H 0.22 0.13 0.31 -0.55 8.41 8.52 2jwoA19 HIS 452 HA 0.07 0.20 0.88 -0.75 4.63 5.02 2jwoA19 HIS 452 HB2 0.10 -0.03 0.12 -0.04 3.26 3.40 2jwoA19 HIS 452 HB3 0.06 0.04 -0.16 -0.04 3.20 3.10 2jwoA19 HIS 452 HD2 0.07 0.08 -0.09 -0.04 6.97 6.99 2jwoA19 HIS 452 HE1 0.39 -0.15 -0.04 -0.04 7.75 7.91 2jwoA19 TRP 453 H 0.31 0.14 0.18 -0.55 7.97 8.05 2jwoA19 TRP 453 HA -0.08 0.49 1.00 -0.75 4.62 5.27 2jwoA19 TRP 453 HB2 0.06 -0.03 0.16 -0.04 3.23 3.38 2jwoA19 TRP 453 HB3 0.06 -0.06 -0.03 -0.04 3.23 3.16 2jwoA19 TRP 453 HD1 0.04 -0.01 -0.05 -0.04 7.22 7.16 2jwoA19 TRP 453 HE1 -0.04 0.01 -0.08 -0.04 10.20 10.05 2jwoA19 TRP 453 HE3 -0.15 -0.12 -0.17 -0.04 7.59 7.10 2jwoA19 TRP 453 HZ2 -0.06 0.01 -0.10 -0.04 7.44 7.26 2jwoA19 TRP 453 HZ3 -0.13 0.28 -0.74 -0.04 7.13 6.50 2jwoA19 TRP 453 HH2 -0.04 0.03 -0.13 -0.04 7.19 7.01 2jwoA19 VAL 454 H 0.02 0.55 0.35 -0.55 8.24 8.62 2jwoA19 VAL 454 HA -0.19 0.07 0.79 -0.75 4.13 4.05 2jwoA19 VAL 454 HB -0.05 -0.05 0.12 -0.04 2.12 2.11 2jwoA19 VAL 454 HG13 -0.17 0.04 -0.28 -0.04 0.97 0.51 2jwoA19 VAL 454 HG23 -0.16 0.04 -0.07 -0.04 0.95 0.72 2jwoA19 HIS 455 H -0.63 0.07 0.12 -0.55 8.41 7.43 2jwoA19 HIS 455 HA -0.16 0.06 0.11 -0.75 4.63 3.89 2jwoA19 HIS 455 HB2 0.03 -0.02 -0.01 -0.04 3.26 3.22 2jwoA19 HIS 455 HB3 0.03 -0.11 0.04 -0.04 3.20 3.12 2jwoA19 HIS 455 HD2 -0.30 -0.01 -0.04 -0.04 6.97 6.57 2jwoA19 HIS 455 HE1 0.06 0.29 0.09 -0.04 7.75 8.15 2jwoA19 ALA 456 H 0.04 0.03 0.03 -0.55 8.40 7.96 2jwoA19 ALA 456 HA -0.07 0.25 0.70 -0.75 4.34 4.46 2jwoA19 ALA 456 HB3 -0.11 0.06 0.06 -0.04 1.41 1.37 2jwoA19 GLN 457 H 0.18 0.08 0.10 -0.55 8.47 8.28 2jwoA19 GLN 457 HA 0.08 0.10 0.35 -0.75 4.36 4.13 2jwoA19 GLN 457 HB2 0.24 -0.00 0.11 -0.04 2.15 2.45 2jwoA19 GLN 457 HB3 0.24 -0.07 0.05 -0.04 2.02 2.20 2jwoA19 GLN 457 HG2 0.04 0.07 -0.17 -0.04 2.40 2.30 2jwoA19 GLN 457 HG3 -0.04 0.05 0.05 -0.04 2.39 2.40 2jwoA19 GLN 457 HE21 -0.13 0.03 -0.02 -0.04 6.97 6.81 2jwoA19 GLN 457 HE22 -0.16 0.04 -0.02 -0.04 7.69 7.51 2jwoA19 CYS 458 H 0.15 -0.10 -0.66 -0.55 8.50 7.35 2jwoA19 CYS 458 HA 0.11 0.08 0.25 -0.75 4.58 4.27 2jwoA19 CYS 458 HB2 0.18 -0.03 -0.24 -0.04 2.97 2.83 2jwoA19 CYS 458 HB3 0.15 0.04 -0.13 -0.04 2.97 2.98 2jwoA19 MET 459 H 0.08 0.33 -0.67 -0.55 8.47 7.67 2jwoA19 MET 459 HA 0.08 0.12 0.72 -0.75 4.52 4.69 2jwoA19 MET 459 HB2 0.09 0.10 0.09 -0.04 2.15 2.40 2jwoA19 MET 459 HB3 0.18 0.06 -0.02 -0.04 2.03 2.21 2jwoA19 MET 459 HG2 0.14 -0.01 -0.14 -0.04 2.63 2.57 2jwoA19 MET 459 HG3 0.09 0.01 -0.20 -0.04 2.56 2.43 2jwoA19 MET 459 HE3 0.07 -0.08 -0.14 -0.04 2.10 1.91 2jwoA19 ASP 460 H 0.10 0.14 -0.02 -0.55 8.40 8.08 2jwoA19 ASP 460 HA 0.05 0.09 0.36 -0.75 4.63 4.38 2jwoA19 ASP 460 HB2 0.05 -0.05 0.14 -0.04 2.71 2.81 2jwoA19 ASP 460 HB3 0.06 0.30 0.01 -0.04 2.70 3.02 2jwoA19 LEU 461 H 0.05 0.20 0.04 -0.55 8.37 8.11 2jwoA19 LEU 461 HA 0.05 0.21 0.86 -0.75 4.35 4.72 2jwoA19 LEU 461 HB2 -0.02 -0.09 -0.18 -0.04 1.64 1.32 2jwoA19 LEU 461 HB3 -0.03 -0.01 -0.05 -0.04 1.64 1.51 2jwoA19 LEU 461 HG 0.07 0.17 -0.14 -0.04 1.64 1.71 2jwoA19 LEU 461 HD13 -0.06 0.06 -0.19 -0.04 0.93 0.70 2jwoA19 LEU 461 HD23 -0.47 0.01 -0.11 -0.04 0.89 0.28 2jwoA19 GLU 462 H 0.03 0.09 0.15 -0.55 8.60 8.33 2jwoA19 GLU 462 HA 0.04 0.31 0.89 -0.75 4.29 4.77 2jwoA19 GLU 462 HB2 0.02 0.07 0.08 -0.04 2.09 2.21 2jwoA19 GLU 462 HB3 0.03 -0.25 0.09 -0.04 1.99 1.82 2jwoA19 GLU 462 HG2 0.01 0.04 0.06 -0.04 2.34 2.40 2jwoA19 GLU 462 HG3 0.00 0.02 0.14 -0.04 2.34 2.46 2jwoA19 GLU 463 H 0.08 0.27 0.17 -0.55 8.60 8.58 2jwoA19 GLU 463 HA 0.23 0.06 0.40 -0.75 4.29 4.22 2jwoA19 GLU 463 HB2 0.13 0.07 0.21 -0.04 2.09 2.45 2jwoA19 GLU 463 HB3 0.11 0.06 0.04 -0.04 1.99 2.15 2jwoA19 GLU 463 HG2 0.20 -0.05 0.20 -0.04 2.34 2.65 2jwoA19 GLU 463 HG3 0.38 0.01 0.14 -0.04 2.34 2.83 2jwoA19 ARG 464 H 0.06 0.00 -0.37 -0.55 8.46 7.60 2jwoA19 ARG 464 HA 0.06 0.19 0.64 -0.75 4.34 4.48 2jwoA19 ARG 464 HB2 0.03 -0.03 0.13 -0.04 1.90 1.99 2jwoA19 ARG 464 HB3 0.02 0.06 0.04 -0.04 1.80 1.88 2jwoA19 ARG 464 HG2 0.03 0.06 0.01 -0.04 1.67 1.73 2jwoA19 ARG 464 HG3 0.05 0.03 0.05 -0.04 1.67 1.76 2jwoA19 ARG 464 HD2 0.05 -0.01 -0.06 -0.04 3.22 3.16 2jwoA19 ARG 464 HD3 0.03 -0.01 0.01 -0.04 3.22 3.21 2jwoA19 THR 465 H 0.02 0.06 0.04 -0.55 8.28 7.85 2jwoA19 THR 465 HA -0.03 0.08 0.36 -0.75 4.39 4.05 2jwoA19 THR 465 HB 0.02 -0.17 0.16 -0.04 4.32 4.28 2jwoA19 THR 465 HG23 -0.01 0.06 0.04 -0.04 1.22 1.26 2jwoA19 LEU 466 H 0.04 0.32 -0.57 -0.55 8.37 7.62 2jwoA19 LEU 466 HA -0.03 0.08 0.37 -0.75 4.35 4.02 2jwoA19 LEU 466 HB2 -0.00 0.20 0.06 -0.04 1.64 1.86 2jwoA19 LEU 466 HB3 -0.04 0.04 -0.05 -0.04 1.64 1.54 2jwoA19 LEU 466 HG -0.11 -0.06 -0.04 -0.04 1.64 1.39 2jwoA19 LEU 466 HD13 -0.28 -0.00 -0.03 -0.04 0.93 0.58 2jwoA19 LEU 466 HD23 -0.11 0.06 -0.04 -0.04 0.89 0.76 2jwoA19 ILE 467 H 0.06 0.26 -0.18 -0.55 8.25 7.84 2jwoA19 ILE 467 HA 0.03 0.07 0.45 -0.75 4.18 3.97 2jwoA19 ILE 467 HB 0.06 0.12 0.32 -0.04 1.89 2.35 2jwoA19 ILE 467 HG12 0.04 0.01 0.03 -0.04 1.49 1.53 2jwoA19 ILE 467 HG13 0.03 -0.01 0.08 -0.04 1.21 1.27 2jwoA19 ILE 467 HG23 0.07 -0.01 -0.06 -0.04 0.93 0.89 2jwoA19 ILE 467 HD13 0.05 -0.02 0.05 -0.04 0.88 0.92 2jwoA19 HIS 468 H 0.16 0.61 -0.07 -0.55 8.41 8.58 2jwoA19 HIS 468 HA 0.02 0.01 0.37 -0.75 4.63 4.28 2jwoA19 HIS 468 HB2 0.02 -0.03 0.04 -0.04 3.26 3.25 2jwoA19 HIS 468 HB3 0.02 -0.01 0.11 -0.04 3.20 3.27 2jwoA19 HIS 468 HD2 0.02 -0.02 -0.01 -0.04 6.97 6.92 2jwoA19 HIS 468 HE1 0.06 0.05 -0.05 -0.04 7.75 7.76 2jwoA19 LEU 469 H 0.20 0.64 -0.22 -0.55 8.37 8.46 2jwoA19 LEU 469 HA -0.18 0.10 0.27 -0.75 4.35 3.79 2jwoA19 LEU 469 HB2 0.06 0.15 0.24 -0.04 1.64 2.05 2jwoA19 LEU 469 HB3 -0.03 -0.02 -0.01 -0.04 1.64 1.54 2jwoA19 LEU 469 HG 0.28 -0.03 0.04 -0.04 1.64 1.88 2jwoA19 LEU 469 HD13 -0.11 -0.05 -0.07 -0.04 0.93 0.66 2jwoA19 LEU 469 HD23 0.04 -0.01 0.03 -0.04 0.89 0.91 2jwoA19 SER 470 H -0.03 0.29 -0.81 -0.55 8.46 7.37 2jwoA19 SER 470 HA -0.01 0.08 0.65 -0.75 4.49 4.46 2jwoA19 SER 470 HB2 0.01 0.08 0.14 -0.04 3.95 4.14 2jwoA19 SER 470 HB3 0.00 -0.00 0.04 -0.04 3.93 3.93 2jwoA19 GLU 471 H -0.08 0.29 -0.05 -0.55 8.60 8.21 2jwoA19 GLU 471 HA -0.03 0.15 0.91 -0.75 4.29 4.57 2jwoA19 GLU 471 HB2 -0.02 0.02 0.11 -0.04 2.09 2.16 2jwoA19 GLU 471 HB3 -0.02 -0.07 -0.00 -0.04 1.99 1.86 2jwoA19 GLU 471 HG2 -0.01 0.01 0.04 -0.04 2.34 2.35 2jwoA19 GLU 471 HG3 -0.00 0.01 -0.20 -0.04 2.34 2.10 2jwoA19 GLY 472 H -0.23 0.81 0.22 -0.55 8.43 8.68 2jwoA19 GLY 472 HA2 -0.08 0.13 0.75 -0.51 4.01 4.30 2jwoA19 GLY 472 HA3 -0.25 -0.09 0.35 -0.51 4.01 3.51 2jwoA19 SER 473 H -0.08 0.04 0.11 -0.55 8.46 7.98 2jwoA19 SER 473 HA -0.03 0.04 0.40 -0.75 4.49 4.14 2jwoA19 SER 473 HB2 0.02 -0.03 0.07 -0.04 3.95 3.97 2jwoA19 SER 473 HB3 0.01 0.02 0.15 -0.04 3.93 4.07 2jwoA19 ASN 474 H -0.02 0.12 0.15 -0.55 8.53 8.24 2jwoA19 ASN 474 HA -0.01 0.22 0.77 -0.75 4.76 4.98 2jwoA19 ASN 474 HB2 0.02 -0.03 0.24 -0.04 2.88 3.07 2jwoA19 ASN 474 HB3 -0.02 0.23 0.10 -0.04 2.79 3.07 2jwoA19 ASN 474 HD21 0.03 0.04 0.04 -0.04 7.03 7.10 2jwoA19 ASN 474 HD22 0.03 -0.04 0.00 -0.04 7.74 7.69 2jwoA19 LYS 475 H 0.02 0.08 -0.51 -0.55 8.42 7.46 2jwoA19 LYS 475 HA -0.13 0.11 0.50 -0.75 4.32 4.05 2jwoA19 LYS 475 HB2 0.04 -0.03 0.09 -0.04 1.87 1.94 2jwoA19 LYS 475 HB3 0.10 0.01 0.20 -0.04 1.79 2.06 2jwoA19 LYS 475 HG2 -0.00 -0.04 -0.03 -0.04 1.46 1.34 2jwoA19 LYS 475 HG3 0.03 -0.00 0.03 -0.04 1.46 1.48 2jwoA19 LYS 475 HD2 0.07 -0.00 0.03 -0.04 1.69 1.74 2jwoA19 LYS 475 HD3 -0.07 0.05 0.00 -0.04 1.68 1.63 2jwoA19 LYS 475 HE2 0.01 0.02 -0.01 -0.04 2.99 2.98 2jwoA19 LYS 475 HE3 0.03 -0.01 0.01 -0.04 2.99 2.98 2jwoA19 TYR 476 H -0.08 0.62 -0.22 -0.55 8.29 8.06 2jwoA19 TYR 476 HA 0.05 0.12 0.78 -0.75 4.56 4.75 2jwoA19 TYR 476 HB2 -0.04 -0.01 -0.09 -0.04 3.06 2.88 2jwoA19 TYR 476 HB3 -0.16 0.10 0.04 -0.04 2.98 2.93 2jwoA19 TYR 476 HD2 -0.04 -0.05 -0.40 -0.04 7.15 6.63 2jwoA19 TYR 476 HE2 0.00 -0.02 -0.15 -0.04 6.85 6.64 2jwoA19 TYR 477 H -0.45 0.20 0.16 -0.55 8.29 7.65 2jwoA19 TYR 477 HA -0.05 -0.01 0.91 -0.75 4.56 4.65 2jwoA19 TYR 477 HB2 -0.23 0.03 0.10 -0.04 3.06 2.92 2jwoA19 TYR 477 HB3 -0.10 0.07 -0.12 -0.04 2.98 2.79 2jwoA19 TYR 477 HD2 -0.22 0.01 -0.03 -0.04 7.15 6.87 2jwoA19 TYR 477 HE2 -0.13 0.03 -0.02 -0.04 6.85 6.69 2jwoA19 CYS 478 H 0.14 0.06 0.03 -0.55 8.50 8.18 2jwoA19 CYS 478 HA 0.20 0.13 0.24 -0.75 4.58 4.40 2jwoA19 CYS 478 HB2 0.07 0.06 0.11 -0.04 2.97 3.17 2jwoA19 CYS 478 HB3 0.08 0.08 0.07 -0.04 2.97 3.16 2jwoA19 ASN 479 H 0.09 0.15 0.11 -0.55 8.53 8.33 2jwoA19 ASN 479 HA 0.04 0.24 0.63 -0.75 4.76 4.92 2jwoA19 ASN 479 HB2 0.07 -0.00 0.07 -0.04 2.88 2.98 2jwoA19 ASN 479 HB3 0.03 -0.01 0.00 -0.04 2.79 2.78 2jwoA19 ASN 479 HD21 0.06 0.06 0.05 -0.04 7.03 7.16 2jwoA19 ASN 479 HD22 0.04 0.08 0.05 -0.04 7.74 7.87 2jwoA19 GLU 480 H -0.03 0.10 0.04 -0.55 8.60 8.17 2jwoA19 GLU 480 HA -0.09 0.15 0.46 -0.75 4.29 4.05 2jwoA19 GLU 480 HB2 -0.11 -0.03 0.14 -0.04 2.09 2.05 2jwoA19 GLU 480 HB3 -0.55 0.05 -0.01 -0.04 1.99 1.44 2jwoA19 GLU 480 HG2 -0.17 -0.00 0.15 -0.04 2.34 2.28 2jwoA19 GLU 480 HG3 -0.08 0.01 0.07 -0.04 2.34 2.30 2jwoA19 HIS 481 H 0.03 0.10 -0.97 -0.55 8.41 7.03 2jwoA19 HIS 481 HA 0.09 0.17 0.71 -0.75 4.63 4.84 2jwoA19 HIS 481 HB2 0.17 -0.08 -0.15 -0.04 3.26 3.17 2jwoA19 HIS 481 HB3 0.19 0.01 0.06 -0.04 3.20 3.41 2jwoA19 HIS 481 HD2 0.18 0.00 0.03 -0.04 6.97 7.14 2jwoA19 HIS 481 HE1 -0.29 0.06 -0.06 -0.04 7.75 7.42 2jwoA19 VAL 482 H 0.02 0.27 -0.28 -0.55 8.24 7.70 2jwoA19 VAL 482 HA -0.11 0.11 0.51 -0.75 4.13 3.89 2jwoA19 VAL 482 HB -0.02 0.15 0.12 -0.04 2.12 2.33 2jwoA19 VAL 482 HG13 -0.03 -0.05 -0.03 -0.04 0.97 0.83 2jwoA19 VAL 482 HG23 -0.10 -0.00 0.02 -0.04 0.95 0.84 2jwoA19 GLN 483 H -0.02 0.03 -0.30 -0.55 8.47 7.64 2jwoA19 GLN 483 HA -0.08 0.20 0.57 -0.75 4.36 4.29 2jwoA19 GLN 483 HB2 -0.06 0.07 -0.29 -0.04 2.15 1.84 2jwoA19 GLN 483 HB3 -0.03 -0.04 0.03 -0.04 2.02 1.94 2jwoA19 GLN 483 HG2 -0.03 -0.03 0.00 -0.04 2.40 2.30 2jwoA19 GLN 483 HG3 -0.04 0.05 -0.08 -0.04 2.39 2.28 2jwoA19 GLN 483 HE21 -0.04 -0.03 -0.03 -0.04 6.97 6.83 2jwoA19 GLN 483 HE22 -0.04 -0.00 -0.02 -0.04 7.69 7.58 2jwoA19 ILE 484 H -0.01 0.18 -0.18 -0.55 8.25 7.69 2jwoA19 ILE 484 HA 0.07 -0.01 0.41 -0.75 4.18 3.90 2jwoA19 ILE 484 HB 0.27 0.03 0.10 -0.04 1.89 2.25 2jwoA19 ILE 484 HG12 0.15 0.04 -0.01 -0.04 1.49 1.62 2jwoA19 ILE 484 HG13 0.09 -0.13 -0.13 -0.04 1.21 1.00 2jwoA19 ILE 484 HG23 0.10 0.01 0.05 -0.04 0.93 1.05 2jwoA19 ILE 484 HD13 0.19 0.01 0.07 -0.04 0.88 1.11 2jwoA19 ALA 485 H 0.03 0.07 0.20 -0.55 8.40 8.15 2jwoA19 ALA 485 HA 0.02 0.14 0.56 -0.75 4.34 4.30 2jwoA19 ALA 485 HB3 0.00 0.04 -0.08 -0.04 1.41 1.32 2jwoA19 ARG 486 H 0.03 -0.08 0.11 -0.55 8.46 7.97 2jwoA19 ARG 486 HA 0.01 0.28 0.92 -0.75 4.34 4.80 2jwoA19 ARG 486 HB2 0.02 -0.11 0.10 -0.04 1.90 1.87 2jwoA19 ARG 486 HB3 0.01 0.01 -0.03 -0.04 1.80 1.76 2jwoA19 ARG 486 HG2 0.01 0.02 0.03 -0.04 1.67 1.68 2jwoA19 ARG 486 HG3 0.01 0.18 -0.10 -0.04 1.67 1.72 2jwoA19 ARG 486 HD2 0.01 0.04 -0.03 -0.04 3.22 3.19 2jwoA19 ARG 486 HD3 0.01 -0.07 -0.06 -0.04 3.22 3.06 2jwoA19 ALA 487 H 0.03 -0.05 0.07 -0.55 8.40 7.90 2jwoA19 ALA 487 HA 0.02 0.03 0.19 -0.75 4.34 3.82 2jwoA19 ALA 487 HB3 0.01 0.05 -0.11 -0.04 1.41 1.32