============================================================================= 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 60.363 -17.399 -3.797 -99.200 -91.000 TYR 10 0.840 61.358 -7.733 0.092 -99.200 -91.000 TRP 11 1.040 65.643 -10.526 -4.961 -99.200 -91.000 TRP6 11 1.020 67.389 -9.162 -4.056 -99.200 -91.000 TRP 25 1.040 70.384 -4.901 -1.847 -99.200 -91.000 TRP6 25 1.020 69.933 -6.357 -0.023 -99.200 -91.000 PHE 28 1.000 74.994 -1.119 3.420 -99.200 -91.000 TYR 29 0.840 67.993 -1.875 4.628 -99.200 -91.000 TYR 40 0.840 51.601 2.143 3.716 -99.200 -91.000 HIS 43 0.900 50.943 11.080 -1.476 -99.200 -91.000 HIS 47 0.900 54.700 3.565 -3.901 -99.200 -91.000 TRP 48 1.040 54.448 -3.114 0.715 -99.200 -91.000 TRP6 48 1.020 55.567 -2.426 2.720 -99.200 -91.000 HIS 50 0.900 63.730 -2.498 -4.049 -99.200 -91.000 HIS 63 0.900 63.006 9.298 13.329 -99.200 -91.000 TYR 71 0.840 59.615 5.465 4.840 -99.200 -91.000 TYR 72 0.840 54.480 11.555 2.861 -99.200 -91.000 HIS 76 0.900 54.039 8.741 -4.975 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jwoA18 GLY 406 HA2 -0.00 -0.03 0.17 -0.51 4.01 3.64 2jwoA18 GLY 406 HA3 -0.00 -0.06 0.15 -0.51 4.01 3.59 2jwoA18 PRO 407 HA 0.00 0.08 0.47 -0.51 4.44 4.48 2jwoA18 PRO 407 HB2 0.00 0.00 -0.01 -0.04 2.28 2.24 2jwoA18 PRO 407 HB3 0.00 0.01 0.10 -0.04 2.02 2.09 2jwoA18 PRO 407 HG2 0.00 0.01 0.13 -0.04 2.03 2.13 2jwoA18 PRO 407 HG3 0.00 0.02 0.09 -0.04 2.03 2.10 2jwoA18 PRO 407 HD2 0.00 0.09 0.20 -0.04 3.68 3.93 2jwoA18 PRO 407 HD3 0.00 0.19 0.15 -0.04 3.65 3.95 2jwoA18 LEU 408 H 0.00 0.23 0.02 -0.55 8.37 8.07 2jwoA18 LEU 408 HA 0.00 0.11 0.51 -0.75 4.35 4.22 2jwoA18 LEU 408 HB2 0.00 0.01 0.02 -0.04 1.64 1.64 2jwoA18 LEU 408 HB3 0.00 0.11 -0.28 -0.04 1.64 1.43 2jwoA18 LEU 408 HG 0.01 -0.07 0.02 -0.04 1.64 1.56 2jwoA18 LEU 408 HD13 0.01 0.02 -0.24 -0.04 0.93 0.68 2jwoA18 LEU 408 HD23 0.01 0.00 -0.09 -0.04 0.89 0.77 2jwoA18 GLY 409 H 0.00 0.19 -0.04 -0.55 8.43 8.04 2jwoA18 GLY 409 HA2 0.00 0.09 0.35 -0.51 4.01 3.94 2jwoA18 GLY 409 HA3 -0.00 -0.02 0.35 -0.51 4.01 3.82 2jwoA18 SER 410 H -0.02 0.11 0.07 -0.55 8.46 8.08 2jwoA18 SER 410 HA -0.02 -0.02 0.32 -0.75 4.49 4.02 2jwoA18 SER 410 HB2 -0.00 -0.03 -0.06 -0.04 3.95 3.81 2jwoA18 SER 410 HB3 0.00 0.21 -0.16 -0.04 3.93 3.94 2jwoA18 PRO 411 HA -0.02 0.17 0.34 -0.51 4.44 4.42 2jwoA18 PRO 411 HB2 -0.15 0.07 -0.18 -0.04 2.28 1.98 2jwoA18 PRO 411 HB3 -0.09 0.04 -0.05 -0.04 2.02 1.89 2jwoA18 PRO 411 HG2 -0.15 -0.03 0.07 -0.04 2.03 1.89 2jwoA18 PRO 411 HG3 -0.13 0.07 0.01 -0.04 2.03 1.93 2jwoA18 PRO 411 HD2 -0.06 0.08 0.15 -0.04 3.68 3.81 2jwoA18 PRO 411 HD3 -0.05 0.04 -0.01 -0.04 3.65 3.59 2jwoA18 GLU 412 H -0.09 0.09 -0.06 -0.55 8.60 8.00 2jwoA18 GLU 412 HA -0.10 -0.00 0.32 -0.75 4.29 3.75 2jwoA18 GLU 412 HB2 0.06 0.22 -0.65 -0.04 2.09 1.68 2jwoA18 GLU 412 HB3 0.13 -0.01 0.11 -0.04 1.99 2.18 2jwoA18 GLU 412 HG2 -0.02 -0.06 -0.06 -0.04 2.34 2.16 2jwoA18 GLU 412 HG3 0.04 0.04 -0.11 -0.04 2.34 2.27 2jwoA18 PHE 413 H 0.23 0.31 0.34 -0.55 8.34 8.67 2jwoA18 PHE 413 HA 0.02 0.02 0.59 -0.75 4.62 4.50 2jwoA18 PHE 413 HB2 0.01 0.07 0.26 -0.04 3.15 3.45 2jwoA18 PHE 413 HB3 0.04 -0.04 0.14 -0.04 3.06 3.16 2jwoA18 PHE 413 HD2 0.06 -0.02 0.02 -0.04 7.28 7.30 2jwoA18 PHE 413 HE2 0.06 -0.01 -0.01 -0.04 7.38 7.39 2jwoA18 PHE 413 HZ 0.04 0.00 -0.01 -0.04 7.32 7.32 2jwoA18 GLY 414 H -0.09 0.28 -0.03 -0.55 8.43 8.05 2jwoA18 GLY 414 HA2 0.02 0.00 0.44 -0.51 4.01 3.97 2jwoA18 GLY 414 HA3 -0.12 0.07 0.19 -0.51 4.01 3.64 2jwoA18 TYR 415 H 0.02 0.06 0.01 -0.55 8.29 7.84 2jwoA18 TYR 415 HA -0.24 0.12 0.47 -0.75 4.56 4.14 2jwoA18 TYR 415 HB2 -0.47 -0.07 -0.39 -0.04 3.06 2.09 2jwoA18 TYR 415 HB3 -1.10 -0.03 -0.05 -0.04 2.98 1.76 2jwoA18 TYR 415 HD2 -0.31 -0.09 0.00 -0.04 7.15 6.72 2jwoA18 TYR 415 HE2 -0.26 -0.15 -0.03 -0.04 6.85 6.37 2jwoA18 TRP 416 H -0.01 0.09 0.08 -0.55 7.97 7.58 2jwoA18 TRP 416 HA -0.00 0.10 0.48 -0.75 4.62 4.45 2jwoA18 TRP 416 HB2 0.06 0.02 0.21 -0.04 3.23 3.47 2jwoA18 TRP 416 HB3 0.02 0.03 0.22 -0.04 3.23 3.45 2jwoA18 TRP 416 HD1 0.08 0.04 0.04 -0.04 7.22 7.34 2jwoA18 TRP 416 HE1 -0.01 0.11 0.02 -0.04 10.20 10.28 2jwoA18 TRP 416 HE3 -0.18 0.19 -0.14 -0.04 7.59 7.41 2jwoA18 TRP 416 HZ2 -0.11 0.19 -0.06 -0.04 7.44 7.42 2jwoA18 TRP 416 HZ3 -0.52 -0.05 -0.29 -0.04 7.13 6.22 2jwoA18 TRP 416 HH2 -0.24 0.04 -0.22 -0.04 7.19 6.73 2jwoA18 ILE 417 H 0.25 0.55 -0.28 -0.55 8.25 8.23 2jwoA18 ILE 417 HA 0.17 0.20 0.81 -0.75 4.18 4.60 2jwoA18 ILE 417 HB 0.08 -0.09 0.15 -0.04 1.89 1.99 2jwoA18 ILE 417 HG12 0.01 -0.11 -0.19 -0.04 1.49 1.16 2jwoA18 ILE 417 HG13 0.06 0.08 -0.17 -0.04 1.21 1.14 2jwoA18 ILE 417 HG23 0.10 -0.02 -0.32 -0.04 0.93 0.65 2jwoA18 ILE 417 HD13 0.01 -0.01 0.04 -0.04 0.88 0.89 2jwoA18 THR 418 H 0.09 0.11 0.13 -0.55 8.28 8.07 2jwoA18 THR 418 HA 0.15 0.11 0.67 -0.75 4.39 4.57 2jwoA18 THR 418 HB 0.07 0.05 0.01 -0.04 4.32 4.41 2jwoA18 THR 418 HG23 0.08 0.00 0.11 -0.04 1.22 1.37 2jwoA18 CYS 419 H 0.10 0.03 0.25 -0.55 8.50 8.33 2jwoA18 CYS 419 HA 0.05 0.21 0.58 -0.75 4.58 4.66 2jwoA18 CYS 419 HB2 -0.13 -0.16 0.28 -0.04 2.97 2.92 2jwoA18 CYS 419 HB3 -0.15 0.13 -0.48 -0.04 2.97 2.43 2jwoA18 CYS 420 H 0.10 -0.04 0.25 -0.55 8.50 8.27 2jwoA18 CYS 420 HA 0.05 0.22 0.76 -0.75 4.58 4.86 2jwoA18 CYS 420 HB2 0.10 -0.07 -0.19 -0.04 2.97 2.76 2jwoA18 CYS 420 HB3 0.06 -0.10 -0.01 -0.04 2.97 2.88 2jwoA18 PRO 421 HA 0.02 0.15 0.53 -0.51 4.44 4.63 2jwoA18 PRO 421 HB2 0.01 0.08 0.03 -0.04 2.28 2.37 2jwoA18 PRO 421 HB3 -0.00 0.05 0.10 -0.04 2.02 2.13 2jwoA18 PRO 421 HG2 0.01 0.09 0.03 -0.04 2.03 2.11 2jwoA18 PRO 421 HG3 -0.01 0.08 0.05 -0.04 2.03 2.11 2jwoA18 PRO 421 HD2 0.03 0.09 0.17 -0.04 3.68 3.94 2jwoA18 PRO 421 HD3 -0.00 0.11 0.20 -0.04 3.65 3.92 2jwoA18 THR 422 H 0.05 0.04 -0.29 -0.55 8.28 7.53 2jwoA18 THR 422 HA 0.05 0.27 0.79 -0.75 4.39 4.74 2jwoA18 THR 422 HB 0.04 0.04 0.14 -0.04 4.32 4.50 2jwoA18 THR 422 HG23 0.03 0.05 -0.19 -0.04 1.22 1.07 2jwoA18 CYS 423 H 0.08 0.22 -0.23 -0.55 8.50 8.02 2jwoA18 CYS 423 HA 0.13 0.03 0.54 -0.75 4.58 4.53 2jwoA18 CYS 423 HB2 0.14 -0.32 0.19 -0.04 2.97 2.94 2jwoA18 CYS 423 HB3 0.12 0.14 0.17 -0.04 2.97 3.35 2jwoA18 ASP 424 H 0.12 0.04 0.15 -0.55 8.40 8.16 2jwoA18 ASP 424 HA 0.10 0.22 0.64 -0.75 4.63 4.83 2jwoA18 ASP 424 HB2 0.09 0.01 0.11 -0.04 2.71 2.88 2jwoA18 ASP 424 HB3 0.08 0.11 -0.21 -0.04 2.70 2.64 2jwoA18 VAL 425 H 0.09 0.02 0.04 -0.55 8.24 7.84 2jwoA18 VAL 425 HA 0.16 0.05 0.48 -0.75 4.13 4.07 2jwoA18 VAL 425 HB -0.37 0.08 0.17 -0.04 2.12 1.97 2jwoA18 VAL 425 HG13 -0.72 -0.01 -0.12 -0.04 0.97 0.08 2jwoA18 VAL 425 HG23 -0.27 -0.03 0.01 -0.04 0.95 0.62 2jwoA18 ASP 426 H 0.33 0.21 0.08 -0.55 8.40 8.46 2jwoA18 ASP 426 HA 0.18 0.09 0.57 -0.75 4.63 4.71 2jwoA18 ASP 426 HB2 0.11 0.14 -0.62 -0.04 2.71 2.29 2jwoA18 ASP 426 HB3 0.05 -0.08 -0.02 -0.04 2.70 2.61 2jwoA18 ILE 427 H -1.39 0.23 0.11 -0.55 8.25 6.65 2jwoA18 ILE 427 HA 0.01 0.08 0.34 -0.75 4.18 3.85 2jwoA18 ILE 427 HB -2.26 0.00 0.10 -0.04 1.89 -0.30 2jwoA18 ILE 427 HG12 -0.25 0.02 -0.06 -0.04 1.49 1.16 2jwoA18 ILE 427 HG13 -0.09 0.07 0.05 -0.04 1.21 1.20 2jwoA18 ILE 427 HG23 -0.76 0.02 0.00 -0.04 0.93 0.16 2jwoA18 ILE 427 HD13 0.17 0.00 -0.03 -0.04 0.88 0.98 2jwoA18 ASN 428 H -0.23 -0.00 -0.47 -0.55 8.53 7.29 2jwoA18 ASN 428 HA -0.08 0.06 0.34 -0.75 4.76 4.33 2jwoA18 ASN 428 HB2 -0.10 -0.04 0.06 -0.04 2.88 2.76 2jwoA18 ASN 428 HB3 -0.03 0.02 -0.05 -0.04 2.79 2.69 2jwoA18 ASN 428 HD21 -0.01 -0.00 -0.07 -0.04 7.03 6.91 2jwoA18 ASN 428 HD22 -0.01 -0.00 -0.02 -0.04 7.74 7.67 2jwoA18 THR 429 H 0.06 0.42 -0.42 -0.55 8.28 7.79 2jwoA18 THR 429 HA 0.03 0.16 0.69 -0.75 4.39 4.52 2jwoA18 THR 429 HB 0.06 -0.03 0.14 -0.04 4.32 4.45 2jwoA18 THR 429 HG23 0.02 0.04 -0.19 -0.04 1.22 1.05 2jwoA18 TRP 430 H 0.23 0.14 0.06 -0.55 7.97 7.86 2jwoA18 TRP 430 HA 0.09 0.14 0.81 -0.75 4.62 4.90 2jwoA18 TRP 430 HB2 0.20 -0.15 -0.17 -0.04 3.23 3.06 2jwoA18 TRP 430 HB3 0.26 -0.06 -0.29 -0.04 3.23 3.10 2jwoA18 TRP 430 HD1 0.10 0.03 0.01 -0.04 7.22 7.32 2jwoA18 TRP 430 HE1 0.07 -0.10 0.01 -0.04 10.20 10.14 2jwoA18 TRP 430 HE3 0.37 0.06 -0.54 -0.04 7.59 7.44 2jwoA18 TRP 430 HZ2 0.08 -0.17 -0.02 -0.04 7.44 7.29 2jwoA18 TRP 430 HZ3 0.13 -0.05 -0.45 -0.04 7.13 6.71 2jwoA18 TRP 430 HH2 0.01 0.04 -0.31 -0.04 7.19 6.89 2jwoA18 VAL 431 H -1.92 0.16 0.13 -0.55 8.24 6.06 2jwoA18 VAL 431 HA -0.28 0.15 0.58 -0.75 4.13 3.82 2jwoA18 VAL 431 HB -0.44 0.07 0.01 -0.04 2.12 1.73 2jwoA18 VAL 431 HG13 -0.17 0.02 -0.32 -0.04 0.97 0.46 2jwoA18 VAL 431 HG23 -0.58 -0.02 -0.20 -0.04 0.95 0.10 2jwoA18 PRO 432 HA -0.21 -0.05 0.43 -0.51 4.44 4.09 2jwoA18 PRO 432 HB2 -0.08 0.20 -0.03 -0.04 2.28 2.33 2jwoA18 PRO 432 HB3 0.08 -0.26 0.09 -0.04 2.02 1.88 2jwoA18 PRO 432 HG2 -0.19 0.11 0.14 -0.04 2.03 2.04 2jwoA18 PRO 432 HG3 -0.04 0.04 0.11 -0.04 2.03 2.10 2jwoA18 PRO 432 HD2 -0.28 0.17 0.20 -0.04 3.68 3.73 2jwoA18 PRO 432 HD3 -0.05 0.12 0.16 -0.04 3.65 3.84 2jwoA18 PHE 433 H -0.36 -0.06 0.24 -0.55 8.34 7.61 2jwoA18 PHE 433 HA -0.30 0.26 0.87 -0.75 4.62 4.69 2jwoA18 PHE 433 HB2 -0.67 0.01 0.04 -0.04 3.15 2.49 2jwoA18 PHE 433 HB3 -0.67 -0.07 -0.06 -0.04 3.06 2.22 2jwoA18 PHE 433 HD2 -0.31 -0.02 0.01 -0.04 7.28 6.93 2jwoA18 PHE 433 HE2 -0.14 0.00 -0.01 -0.04 7.38 7.19 2jwoA18 PHE 433 HZ -0.11 0.01 -0.01 -0.04 7.32 7.17 2jwoA18 TYR 434 H -0.38 -0.14 0.14 -0.55 8.29 7.36 2jwoA18 TYR 434 HA 0.12 0.12 0.57 -0.75 4.56 4.61 2jwoA18 TYR 434 HB2 0.11 -0.04 0.02 -0.04 3.06 3.11 2jwoA18 TYR 434 HB3 0.10 0.00 0.16 -0.04 2.98 3.20 2jwoA18 TYR 434 HD2 0.16 0.07 0.02 -0.04 7.15 7.35 2jwoA18 TYR 434 HE2 0.23 -0.04 0.02 -0.04 6.85 7.03 2jwoA18 SER 435 H 0.21 0.05 0.15 -0.55 8.46 8.32 2jwoA18 SER 435 HA 0.08 0.24 0.67 -0.75 4.49 4.73 2jwoA18 SER 435 HB2 0.10 -0.08 0.20 -0.04 3.95 4.12 2jwoA18 SER 435 HB3 0.07 0.08 0.03 -0.04 3.93 4.06 2jwoA18 THR 436 H 0.10 0.02 0.13 -0.55 8.28 7.98 2jwoA18 THR 436 HA 0.05 0.11 0.37 -0.75 4.39 4.16 2jwoA18 THR 436 HB 0.04 0.01 0.12 -0.04 4.32 4.45 2jwoA18 THR 436 HG23 0.05 -0.07 -0.01 -0.04 1.22 1.16 2jwoA18 GLU 437 H 0.17 -0.20 -0.58 -0.55 8.60 7.44 2jwoA18 GLU 437 HA 0.08 0.06 0.26 -0.75 4.29 3.94 2jwoA18 GLU 437 HB2 0.39 -0.07 0.01 -0.04 2.09 2.38 2jwoA18 GLU 437 HB3 0.32 -0.01 -0.16 -0.04 1.99 2.10 2jwoA18 GLU 437 HG2 0.17 -0.04 0.01 -0.04 2.34 2.45 2jwoA18 GLU 437 HG3 0.56 -0.02 0.05 -0.04 2.34 2.90 2jwoA18 LEU 438 H 0.06 0.14 -0.04 -0.55 8.37 7.99 2jwoA18 LEU 438 HA 0.07 0.15 0.70 -0.75 4.35 4.52 2jwoA18 LEU 438 HB2 0.03 0.13 -0.26 -0.04 1.64 1.50 2jwoA18 LEU 438 HB3 0.03 -0.02 0.13 -0.04 1.64 1.74 2jwoA18 LEU 438 HG 0.04 0.06 0.05 -0.04 1.64 1.75 2jwoA18 LEU 438 HD13 0.02 -0.00 -0.03 -0.04 0.93 0.88 2jwoA18 LEU 438 HD23 0.04 -0.02 -0.11 -0.04 0.89 0.76 2jwoA18 ASN 439 H 0.14 0.15 0.02 -0.55 8.53 8.30 2jwoA18 ASN 439 HA 0.31 -0.00 0.28 -0.75 4.76 4.60 2jwoA18 ASN 439 HB2 0.10 -0.05 -0.37 -0.04 2.88 2.52 2jwoA18 ASN 439 HB3 0.13 0.10 0.23 -0.04 2.79 3.21 2jwoA18 ASN 439 HD21 0.24 -0.01 0.09 -0.04 7.03 7.31 2jwoA18 ASN 439 HD22 0.15 0.01 0.02 -0.04 7.74 7.89 2jwoA18 LYS 440 H 0.42 0.04 -0.22 -0.55 8.42 8.10 2jwoA18 LYS 440 HA -0.50 0.06 0.38 -0.75 4.32 3.50 2jwoA18 LYS 440 HB2 -0.73 0.02 -0.01 -0.04 1.87 1.11 2jwoA18 LYS 440 HB3 -0.16 0.30 -0.18 -0.04 1.79 1.71 2jwoA18 LYS 440 HG2 -0.03 -0.08 -0.52 -0.04 1.46 0.79 2jwoA18 LYS 440 HG3 -0.24 -0.07 -0.26 -0.04 1.46 0.84 2jwoA18 LYS 440 HD2 -0.11 -0.06 -0.08 -0.04 1.69 1.40 2jwoA18 LYS 440 HD3 -0.22 0.03 -0.08 -0.04 1.68 1.37 2jwoA18 LYS 440 HE2 -0.04 0.14 -0.05 -0.04 2.99 3.00 2jwoA18 LYS 440 HE3 -0.02 -0.04 0.03 -0.04 2.99 2.92 2jwoA18 PRO 441 HA -0.40 -0.00 0.41 -0.51 4.44 3.93 2jwoA18 PRO 441 HB2 -0.31 0.01 -0.11 -0.04 2.28 1.83 2jwoA18 PRO 441 HB3 -1.29 -0.02 0.02 -0.04 2.02 0.70 2jwoA18 PRO 441 HG2 -1.10 0.07 -0.01 -0.04 2.03 0.95 2jwoA18 PRO 441 HG3 -1.60 0.07 -0.13 -0.04 2.03 0.33 2jwoA18 PRO 441 HD2 -1.69 0.17 0.13 -0.04 3.68 2.24 2jwoA18 PRO 441 HD3 -2.60 0.10 0.02 -0.04 3.65 1.14 2jwoA18 ALA 442 H 0.26 0.02 0.16 -0.55 8.40 8.30 2jwoA18 ALA 442 HA -0.12 0.22 0.73 -0.75 4.34 4.41 2jwoA18 ALA 442 HB3 -0.40 -0.00 0.11 -0.04 1.41 1.07 2jwoA18 MET 443 H 0.19 0.23 0.07 -0.55 8.47 8.42 2jwoA18 MET 443 HA 0.14 0.03 0.11 -0.75 4.52 4.05 2jwoA18 MET 443 HB2 -0.10 0.04 0.03 -0.04 2.15 2.08 2jwoA18 MET 443 HB3 0.23 0.02 -0.20 -0.04 2.03 2.04 2jwoA18 MET 443 HG2 -0.07 -0.08 -0.45 -0.04 2.63 1.99 2jwoA18 MET 443 HG3 0.20 -0.07 -0.26 -0.04 2.56 2.39 2jwoA18 MET 443 HE3 -0.16 0.03 -0.09 -0.04 2.10 1.83 2jwoA18 ILE 444 H 0.18 0.58 0.27 -0.55 8.25 8.73 2jwoA18 ILE 444 HA 0.19 0.18 0.86 -0.75 4.18 4.66 2jwoA18 ILE 444 HB -0.83 0.03 -0.07 -0.04 1.89 0.97 2jwoA18 ILE 444 HG12 0.03 0.13 -0.14 -0.04 1.49 1.46 2jwoA18 ILE 444 HG13 -0.09 -0.22 0.24 -0.04 1.21 1.10 2jwoA18 ILE 444 HG23 -0.02 0.01 -0.28 -0.04 0.93 0.61 2jwoA18 ILE 444 HD13 -0.09 -0.02 -0.23 -0.04 0.88 0.51 2jwoA18 TYR 445 H -0.44 0.17 0.10 -0.55 8.29 7.57 2jwoA18 TYR 445 HA -1.32 0.37 0.78 -0.75 4.56 3.64 2jwoA18 TYR 445 HB2 -2.27 0.00 -0.03 -0.04 3.06 0.71 2jwoA18 TYR 445 HB3 -0.80 -0.04 0.15 -0.04 2.98 2.26 2jwoA18 TYR 445 HD2 -0.51 -0.04 -0.09 -0.04 7.15 6.47 2jwoA18 TYR 445 HE2 -0.18 -0.06 -0.01 -0.04 6.85 6.56 2jwoA18 CYS 446 H -0.64 0.47 0.32 -0.55 8.50 8.10 2jwoA18 CYS 446 HA -0.34 0.06 0.35 -0.75 4.58 3.90 2jwoA18 CYS 446 HB2 -0.44 0.06 0.15 -0.04 2.97 2.70 2jwoA18 CYS 446 HB3 0.00 -0.15 0.18 -0.04 2.97 2.96 2jwoA18 SER 447 H -0.31 0.31 0.14 -0.55 8.46 8.06 2jwoA18 SER 447 HA -0.47 0.17 0.81 -0.75 4.49 4.24 2jwoA18 SER 447 HB2 -0.47 0.09 0.16 -0.04 3.95 3.69 2jwoA18 SER 447 HB3 -0.43 -0.01 0.26 -0.04 3.93 3.71 2jwoA18 HIS 448 H -0.05 0.22 -0.19 -0.55 8.41 7.84 2jwoA18 HIS 448 HA 0.01 0.25 0.70 -0.75 4.63 4.84 2jwoA18 HIS 448 HB2 -0.07 -0.08 -0.34 -0.04 3.26 2.73 2jwoA18 HIS 448 HB3 -0.19 -0.14 -0.07 -0.04 3.20 2.76 2jwoA18 HIS 448 HD2 -0.07 -0.10 0.10 -0.04 6.97 6.85 2jwoA18 HIS 448 HE1 -0.16 0.15 -0.02 -0.04 7.75 7.67 2jwoA18 GLY 449 H 0.24 0.16 0.09 -0.55 8.43 8.37 2jwoA18 GLY 449 HA2 0.04 0.11 0.41 -0.51 4.01 4.05 2jwoA18 GLY 449 HA3 0.02 0.03 0.32 -0.51 4.01 3.88 2jwoA18 ASP 450 H -0.04 -0.02 -0.41 -0.55 8.40 7.39 2jwoA18 ASP 450 HA 0.01 0.26 0.80 -0.75 4.63 4.94 2jwoA18 ASP 450 HB2 -0.04 0.05 0.05 -0.04 2.71 2.73 2jwoA18 ASP 450 HB3 -0.04 0.03 -0.15 -0.04 2.70 2.50 2jwoA18 GLY 451 H 0.06 0.27 -0.16 -0.55 8.43 8.06 2jwoA18 GLY 451 HA2 0.00 -0.17 0.33 -0.51 4.01 3.66 2jwoA18 GLY 451 HA3 0.08 0.21 0.35 -0.51 4.01 4.14 2jwoA18 HIS 452 H 0.03 -0.04 0.31 -0.55 8.41 8.17 2jwoA18 HIS 452 HA -0.08 0.24 0.87 -0.75 4.63 4.90 2jwoA18 HIS 452 HB2 0.02 -0.02 0.09 -0.04 3.26 3.32 2jwoA18 HIS 452 HB3 0.00 0.13 -0.07 -0.04 3.20 3.21 2jwoA18 HIS 452 HD2 0.03 0.08 -0.10 -0.04 6.97 6.93 2jwoA18 HIS 452 HE1 0.37 -0.13 -0.02 -0.04 7.75 7.93 2jwoA18 TRP 453 H 0.19 0.18 0.14 -0.55 7.97 7.93 2jwoA18 TRP 453 HA -0.13 0.40 0.83 -0.75 4.62 4.97 2jwoA18 TRP 453 HB2 -0.08 -0.01 0.15 -0.04 3.23 3.25 2jwoA18 TRP 453 HB3 -0.16 -0.02 -0.04 -0.04 3.23 2.96 2jwoA18 TRP 453 HD1 -0.06 0.01 -0.06 -0.04 7.22 7.06 2jwoA18 TRP 453 HE1 -0.11 0.02 -0.09 -0.04 10.20 9.98 2jwoA18 TRP 453 HE3 -0.11 -0.08 -0.62 -0.04 7.59 6.74 2jwoA18 TRP 453 HZ2 -0.14 0.02 -0.07 -0.04 7.44 7.21 2jwoA18 TRP 453 HZ3 -0.11 0.16 -0.20 -0.04 7.13 6.95 2jwoA18 TRP 453 HH2 -0.06 0.02 -0.04 -0.04 7.19 7.06 2jwoA18 VAL 454 H 0.03 0.54 0.34 -0.55 8.24 8.60 2jwoA18 VAL 454 HA -0.15 0.22 0.93 -0.75 4.13 4.36 2jwoA18 VAL 454 HB 0.00 -0.07 0.07 -0.04 2.12 2.08 2jwoA18 VAL 454 HG13 0.04 0.07 -0.18 -0.04 0.97 0.85 2jwoA18 VAL 454 HG23 -0.14 0.02 -0.00 -0.04 0.95 0.79 2jwoA18 HIS 455 H -0.55 0.15 0.09 -0.55 8.41 7.55 2jwoA18 HIS 455 HA 0.07 0.16 0.23 -0.75 4.63 4.34 2jwoA18 HIS 455 HB2 0.10 -0.06 0.02 -0.04 3.26 3.28 2jwoA18 HIS 455 HB3 0.11 -0.10 0.05 -0.04 3.20 3.22 2jwoA18 HIS 455 HD2 -0.10 -0.04 -0.17 -0.04 6.97 6.61 2jwoA18 HIS 455 HE1 0.05 0.44 -0.02 -0.04 7.75 8.18 2jwoA18 ALA 456 H 0.20 0.29 0.28 -0.55 8.40 8.61 2jwoA18 ALA 456 HA 0.17 0.20 0.61 -0.75 4.34 4.57 2jwoA18 ALA 456 HB3 0.08 0.04 0.07 -0.04 1.41 1.56 2jwoA18 GLN 457 H 0.35 0.07 0.09 -0.55 8.47 8.43 2jwoA18 GLN 457 HA 0.16 0.19 0.31 -0.75 4.36 4.27 2jwoA18 GLN 457 HB2 0.35 0.01 0.08 -0.04 2.15 2.55 2jwoA18 GLN 457 HB3 0.35 -0.08 0.06 -0.04 2.02 2.31 2jwoA18 GLN 457 HG2 0.12 0.01 -0.21 -0.04 2.40 2.28 2jwoA18 GLN 457 HG3 0.00 0.11 0.04 -0.04 2.39 2.50 2jwoA18 GLN 457 HE21 -0.31 0.03 -0.01 -0.04 6.97 6.64 2jwoA18 GLN 457 HE22 -0.06 0.04 -0.02 -0.04 7.69 7.61 2jwoA18 CYS 458 H 0.23 -0.01 -0.58 -0.55 8.50 7.60 2jwoA18 CYS 458 HA 0.14 0.09 0.31 -0.75 4.58 4.37 2jwoA18 CYS 458 HB2 0.24 0.05 -0.15 -0.04 2.97 3.07 2jwoA18 CYS 458 HB3 0.16 0.01 -0.11 -0.04 2.97 3.00 2jwoA18 MET 459 H 0.14 0.39 -0.76 -0.55 8.47 7.69 2jwoA18 MET 459 HA 0.08 0.08 0.58 -0.75 4.52 4.50 2jwoA18 MET 459 HB2 0.13 0.19 0.11 -0.04 2.15 2.54 2jwoA18 MET 459 HB3 0.08 0.03 0.13 -0.04 2.03 2.23 2jwoA18 MET 459 HG2 0.13 -0.01 -0.02 -0.04 2.63 2.68 2jwoA18 MET 459 HG3 0.08 -0.03 -0.02 -0.04 2.56 2.54 2jwoA18 MET 459 HE3 0.09 -0.03 -0.07 -0.04 2.10 2.04 2jwoA18 ASP 460 H 0.07 0.29 -0.62 -0.55 8.40 7.59 2jwoA18 ASP 460 HA 0.03 0.02 0.30 -0.75 4.63 4.22 2jwoA18 ASP 460 HB2 0.03 -0.06 -0.37 -0.04 2.71 2.27 2jwoA18 ASP 460 HB3 0.02 0.07 0.13 -0.04 2.70 2.88 2jwoA18 LEU 461 H 0.07 0.08 -0.36 -0.55 8.37 7.61 2jwoA18 LEU 461 HA 0.01 0.15 0.67 -0.75 4.35 4.43 2jwoA18 LEU 461 HB2 0.10 0.23 -0.12 -0.04 1.64 1.81 2jwoA18 LEU 461 HB3 0.09 -0.05 -0.12 -0.04 1.64 1.53 2jwoA18 LEU 461 HG -0.01 0.05 -0.04 -0.04 1.64 1.60 2jwoA18 LEU 461 HD13 0.04 0.09 -0.04 -0.04 0.93 0.98 2jwoA18 LEU 461 HD23 0.00 -0.03 -0.11 -0.04 0.89 0.71 2jwoA18 GLU 462 H 0.03 0.04 0.06 -0.55 8.60 8.18 2jwoA18 GLU 462 HA -0.04 0.30 0.81 -0.75 4.29 4.62 2jwoA18 GLU 462 HB2 -0.00 0.07 0.03 -0.04 2.09 2.14 2jwoA18 GLU 462 HB3 0.01 -0.25 0.15 -0.04 1.99 1.86 2jwoA18 GLU 462 HG2 -0.03 0.01 0.05 -0.04 2.34 2.34 2jwoA18 GLU 462 HG3 -0.08 0.02 0.11 -0.04 2.34 2.35 2jwoA18 GLU 463 H 0.03 0.19 0.15 -0.55 8.60 8.42 2jwoA18 GLU 463 HA 0.27 0.14 0.59 -0.75 4.29 4.54 2jwoA18 GLU 463 HB2 0.08 0.07 0.12 -0.04 2.09 2.32 2jwoA18 GLU 463 HB3 0.10 0.00 0.11 -0.04 1.99 2.15 2jwoA18 GLU 463 HG2 0.33 -0.13 0.08 -0.04 2.34 2.59 2jwoA18 GLU 463 HG3 0.18 0.40 0.08 -0.04 2.34 2.96 2jwoA18 ARG 464 H 0.06 0.10 0.10 -0.55 8.46 8.16 2jwoA18 ARG 464 HA 0.08 0.14 0.43 -0.75 4.34 4.23 2jwoA18 ARG 464 HB2 0.04 -0.01 0.20 -0.04 1.90 2.09 2jwoA18 ARG 464 HB3 0.04 0.05 0.07 -0.04 1.80 1.92 2jwoA18 ARG 464 HG2 0.06 0.04 0.02 -0.04 1.67 1.75 2jwoA18 ARG 464 HG3 0.05 0.02 0.06 -0.04 1.67 1.76 2jwoA18 ARG 464 HD2 0.03 0.04 0.03 -0.04 3.22 3.28 2jwoA18 ARG 464 HD3 0.03 -0.02 0.04 -0.04 3.22 3.23 2jwoA18 THR 465 H 0.03 0.09 -0.09 -0.55 8.28 7.76 2jwoA18 THR 465 HA -0.01 0.09 0.32 -0.75 4.39 4.04 2jwoA18 THR 465 HB 0.01 -0.14 0.01 -0.04 4.32 4.16 2jwoA18 THR 465 HG23 -0.09 0.05 -0.06 -0.04 1.22 1.08 2jwoA18 LEU 466 H 0.08 0.08 -0.70 -0.55 8.37 7.28 2jwoA18 LEU 466 HA 0.14 0.04 0.31 -0.75 4.35 4.09 2jwoA18 LEU 466 HB2 0.11 0.20 0.11 -0.04 1.64 2.03 2jwoA18 LEU 466 HB3 0.10 0.10 0.10 -0.04 1.64 1.90 2jwoA18 LEU 466 HG -0.19 -0.09 -0.00 -0.04 1.64 1.32 2jwoA18 LEU 466 HD13 0.00 0.01 -0.15 -0.04 0.93 0.76 2jwoA18 LEU 466 HD23 0.17 0.00 -0.03 -0.04 0.89 0.99 2jwoA18 ILE 467 H 0.10 0.41 -0.19 -0.55 8.25 8.02 2jwoA18 ILE 467 HA 0.08 0.02 0.44 -0.75 4.18 3.96 2jwoA18 ILE 467 HB 0.09 0.10 0.29 -0.04 1.89 2.33 2jwoA18 ILE 467 HG12 0.05 0.02 0.01 -0.04 1.49 1.54 2jwoA18 ILE 467 HG13 0.06 -0.02 0.08 -0.04 1.21 1.29 2jwoA18 ILE 467 HG23 0.08 -0.01 -0.07 -0.04 0.93 0.89 2jwoA18 ILE 467 HD13 0.08 -0.04 0.02 -0.04 0.88 0.90 2jwoA18 HIS 468 H 0.17 0.57 -0.01 -0.55 8.41 8.59 2jwoA18 HIS 468 HA 0.02 0.04 0.38 -0.75 4.63 4.32 2jwoA18 HIS 468 HB2 0.01 -0.05 0.06 -0.04 3.26 3.25 2jwoA18 HIS 468 HB3 0.01 0.05 0.18 -0.04 3.20 3.39 2jwoA18 HIS 468 HD2 0.00 -0.03 -0.01 -0.04 6.97 6.89 2jwoA18 HIS 468 HE1 -0.01 0.02 -0.06 -0.04 7.75 7.66 2jwoA18 LEU 469 H 0.19 0.72 -0.08 -0.55 8.37 8.65 2jwoA18 LEU 469 HA 0.19 0.00 0.36 -0.75 4.35 4.15 2jwoA18 LEU 469 HB2 0.07 0.24 0.13 -0.04 1.64 2.05 2jwoA18 LEU 469 HB3 0.28 -0.04 -0.01 -0.04 1.64 1.83 2jwoA18 LEU 469 HG -0.09 -0.02 -0.01 -0.04 1.64 1.47 2jwoA18 LEU 469 HD13 -0.64 -0.02 -0.06 -0.04 0.93 0.17 2jwoA18 LEU 469 HD23 -0.20 -0.02 -0.05 -0.04 0.89 0.58 2jwoA18 SER 470 H 0.13 0.27 -0.90 -0.55 8.46 7.41 2jwoA18 SER 470 HA 0.10 0.02 0.65 -0.75 4.49 4.51 2jwoA18 SER 470 HB2 0.09 -0.01 0.11 -0.04 3.95 4.09 2jwoA18 SER 470 HB3 0.07 0.12 0.26 -0.04 3.93 4.34 2jwoA18 GLU 471 H 0.05 0.48 -0.27 -0.55 8.60 8.31 2jwoA18 GLU 471 HA 0.00 -0.02 0.44 -0.75 4.29 3.96 2jwoA18 GLU 471 HB2 -0.08 0.10 0.24 -0.04 2.09 2.31 2jwoA18 GLU 471 HB3 -0.06 0.09 0.04 -0.04 1.99 2.02 2jwoA18 GLU 471 HG2 -0.05 -0.01 0.02 -0.04 2.34 2.25 2jwoA18 GLU 471 HG3 -0.03 -0.04 0.12 -0.04 2.34 2.34 2jwoA18 GLY 472 H 0.05 0.11 -0.44 -0.55 8.43 7.59 2jwoA18 GLY 472 HA2 0.04 -0.02 0.29 -0.51 4.01 3.80 2jwoA18 GLY 472 HA3 0.02 0.20 0.76 -0.51 4.01 4.47 2jwoA18 SER 473 H 0.02 0.13 0.14 -0.55 8.46 8.19 2jwoA18 SER 473 HA 0.00 0.00 0.32 -0.75 4.49 4.06 2jwoA18 SER 473 HB2 0.00 -0.04 -0.24 -0.04 3.95 3.64 2jwoA18 SER 473 HB3 0.00 0.17 0.06 -0.04 3.93 4.12 2jwoA18 ASN 474 H 0.02 0.05 -0.25 -0.55 8.53 7.80 2jwoA18 ASN 474 HA 0.01 0.18 0.88 -0.75 4.76 5.08 2jwoA18 ASN 474 HB2 0.06 0.01 -0.10 -0.04 2.88 2.82 2jwoA18 ASN 474 HB3 0.05 -0.06 -0.07 -0.04 2.79 2.67 2jwoA18 ASN 474 HD21 0.03 0.26 -0.35 -0.04 7.03 6.93 2jwoA18 ASN 474 HD22 0.07 -0.08 -0.07 -0.04 7.74 7.63 2jwoA18 LYS 475 H -0.03 0.17 0.05 -0.55 8.42 8.06 2jwoA18 LYS 475 HA -0.26 0.13 0.51 -0.75 4.32 3.95 2jwoA18 LYS 475 HB2 0.00 -0.02 0.19 -0.04 1.87 1.99 2jwoA18 LYS 475 HB3 0.02 0.04 0.14 -0.04 1.79 1.96 2jwoA18 LYS 475 HG2 0.01 0.04 0.00 -0.04 1.46 1.47 2jwoA18 LYS 475 HG3 -0.03 -0.05 -0.08 -0.04 1.46 1.26 2jwoA18 LYS 475 HD2 0.04 -0.02 0.05 -0.04 1.69 1.73 2jwoA18 LYS 475 HD3 0.06 0.01 0.02 -0.04 1.68 1.73 2jwoA18 LYS 475 HE2 0.01 0.03 -0.02 -0.04 2.99 2.96 2jwoA18 LYS 475 HE3 0.02 -0.00 0.02 -0.04 2.99 2.99 2jwoA18 TYR 476 H -0.11 0.51 -0.12 -0.55 8.29 8.01 2jwoA18 TYR 476 HA -0.16 -0.01 0.36 -0.75 4.56 4.00 2jwoA18 TYR 476 HB2 -0.15 0.07 0.11 -0.04 3.06 3.05 2jwoA18 TYR 476 HB3 -0.28 0.05 0.07 -0.04 2.98 2.79 2jwoA18 TYR 476 HD2 -0.07 0.07 -0.23 -0.04 7.15 6.88 2jwoA18 TYR 476 HE2 -0.01 0.00 -0.14 -0.04 6.85 6.67 2jwoA18 TYR 477 H -0.07 0.20 0.20 -0.55 8.29 8.06 2jwoA18 TYR 477 HA 0.09 -0.01 0.83 -0.75 4.56 4.73 2jwoA18 TYR 477 HB2 -0.00 0.03 0.13 -0.04 3.06 3.18 2jwoA18 TYR 477 HB3 0.08 -0.09 -0.03 -0.04 2.98 2.90 2jwoA18 TYR 477 HD2 0.04 -0.12 -0.02 -0.04 7.15 7.01 2jwoA18 TYR 477 HE2 -0.19 0.08 0.01 -0.04 6.85 6.71 2jwoA18 CYS 478 H 0.30 0.06 0.05 -0.55 8.50 8.36 2jwoA18 CYS 478 HA 0.16 0.17 0.34 -0.75 4.58 4.50 2jwoA18 CYS 478 HB2 0.11 0.06 0.16 -0.04 2.97 3.26 2jwoA18 CYS 478 HB3 0.13 0.05 0.11 -0.04 2.97 3.21 2jwoA18 ASN 479 H 0.08 0.15 0.16 -0.55 8.53 8.37 2jwoA18 ASN 479 HA 0.04 0.25 0.66 -0.75 4.76 4.96 2jwoA18 ASN 479 HB2 0.06 -0.02 0.13 -0.04 2.88 3.00 2jwoA18 ASN 479 HB3 0.02 0.01 0.01 -0.04 2.79 2.78 2jwoA18 ASN 479 HD21 0.01 -0.03 0.01 -0.04 7.03 6.98 2jwoA18 ASN 479 HD22 0.02 0.05 0.00 -0.04 7.74 7.77 2jwoA18 GLU 480 H -0.08 0.05 0.05 -0.55 8.60 8.08 2jwoA18 GLU 480 HA -0.12 0.20 0.50 -0.75 4.29 4.11 2jwoA18 GLU 480 HB2 -0.17 -0.07 0.13 -0.04 2.09 1.94 2jwoA18 GLU 480 HB3 -0.66 0.03 -0.01 -0.04 1.99 1.31 2jwoA18 GLU 480 HG2 -0.18 0.06 0.13 -0.04 2.34 2.31 2jwoA18 GLU 480 HG3 -0.11 0.00 0.05 -0.04 2.34 2.25 2jwoA18 HIS 481 H -0.00 -0.09 -0.78 -0.55 8.41 6.99 2jwoA18 HIS 481 HA -0.06 0.28 0.74 -0.75 4.63 4.84 2jwoA18 HIS 481 HB2 0.18 -0.16 -0.11 -0.04 3.26 3.14 2jwoA18 HIS 481 HB3 0.15 0.07 -0.09 -0.04 3.20 3.29 2jwoA18 HIS 481 HD2 -0.19 0.13 -0.01 -0.04 6.97 6.85 2jwoA18 HIS 481 HE1 -0.35 0.05 -0.08 -0.04 7.75 7.33 2jwoA18 VAL 482 H 0.12 0.07 -0.26 -0.55 8.24 7.63 2jwoA18 VAL 482 HA -0.14 0.06 0.36 -0.75 4.13 3.65 2jwoA18 VAL 482 HB 0.16 0.17 0.02 -0.04 2.12 2.43 2jwoA18 VAL 482 HG13 0.03 -0.06 0.04 -0.04 0.97 0.94 2jwoA18 VAL 482 HG23 0.05 -0.01 -0.00 -0.04 0.95 0.95 2jwoA18 GLN 483 H 0.00 0.09 -0.46 -0.55 8.47 7.55 2jwoA18 GLN 483 HA -0.02 0.18 0.58 -0.75 4.36 4.34 2jwoA18 GLN 483 HB2 -0.01 0.06 0.07 -0.04 2.15 2.23 2jwoA18 GLN 483 HB3 -0.01 0.00 0.19 -0.04 2.02 2.16 2jwoA18 GLN 483 HG2 -0.01 0.03 -0.07 -0.04 2.40 2.31 2jwoA18 GLN 483 HG3 -0.01 -0.02 0.01 -0.04 2.39 2.34 2jwoA18 GLN 483 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.92 2jwoA18 GLN 483 HE22 -0.01 -0.02 0.02 -0.04 7.69 7.64 2jwoA18 ILE 484 H -0.05 0.40 -0.66 -0.55 8.25 7.40 2jwoA18 ILE 484 HA -0.01 0.14 0.70 -0.75 4.18 4.26 2jwoA18 ILE 484 HB 0.02 0.00 -0.03 -0.04 1.89 1.84 2jwoA18 ILE 484 HG12 0.02 -0.04 0.14 -0.04 1.49 1.57 2jwoA18 ILE 484 HG13 -0.00 0.00 0.13 -0.04 1.21 1.30 2jwoA18 ILE 484 HG23 -0.01 0.02 -0.03 -0.04 0.93 0.87 2jwoA18 ILE 484 HD13 -0.03 -0.02 0.04 -0.04 0.88 0.84 2jwoA18 ALA 485 H -0.03 0.21 -0.40 -0.55 8.40 7.63 2jwoA18 ALA 485 HA -0.02 0.07 0.47 -0.75 4.34 4.11 2jwoA18 ALA 485 HB3 -0.04 0.03 -0.15 -0.04 1.41 1.21 2jwoA18 ARG 486 H -0.02 0.12 0.13 -0.55 8.46 8.14 2jwoA18 ARG 486 HA -0.01 0.12 0.79 -0.75 4.34 4.48 2jwoA18 ARG 486 HB2 -0.01 -0.02 0.14 -0.04 1.90 1.97 2jwoA18 ARG 486 HB3 -0.01 -0.00 -0.03 -0.04 1.80 1.72 2jwoA18 ARG 486 HG2 -0.01 0.06 -0.03 -0.04 1.67 1.66 2jwoA18 ARG 486 HG3 -0.01 -0.00 -0.05 -0.04 1.67 1.56 2jwoA18 ARG 486 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2jwoA18 ARG 486 HD3 -0.01 0.00 -0.01 -0.04 3.22 3.17 2jwoA18 ALA 487 H -0.01 0.08 0.06 -0.55 8.40 7.99 2jwoA18 ALA 487 HA -0.01 0.04 0.19 -0.75 4.34 3.80 2jwoA18 ALA 487 HB3 -0.01 0.06 -0.07 -0.04 1.41 1.35