============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 8 1.000 55.031 -6.424 -8.030 -99.200 -91.000 TYR 10 0.840 61.382 -6.919 0.818 -99.200 -91.000 TRP 11 1.040 65.276 -10.193 -4.497 -99.200 -91.000 TRP6 11 1.020 67.132 -8.938 -3.655 -99.200 -91.000 TRP 25 1.040 70.071 -4.571 -1.521 -99.200 -91.000 TRP6 25 1.020 69.885 -6.087 0.302 -99.200 -91.000 PHE 28 1.000 75.566 -1.019 4.052 -99.200 -91.000 TYR 29 0.840 68.589 -1.805 4.528 -99.200 -91.000 TYR 40 0.840 51.693 2.076 3.042 -99.200 -91.000 HIS 43 0.900 50.446 11.089 -3.841 -99.200 -91.000 HIS 47 0.900 54.897 3.703 -3.763 -99.200 -91.000 TRP 48 1.040 54.881 -2.139 1.538 -99.200 -91.000 TRP6 48 1.020 56.180 -2.396 3.536 -99.200 -91.000 HIS 50 0.900 64.034 -1.968 -3.546 -99.200 -91.000 HIS 63 0.900 61.463 7.636 13.780 -99.200 -91.000 TYR 71 0.840 60.167 7.757 4.279 -99.200 -91.000 TYR 72 0.840 53.944 12.105 2.271 -99.200 -91.000 HIS 76 0.900 54.255 8.703 -5.552 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jwoA4 GLY 406 HA2 0.04 -0.07 0.19 -0.51 4.01 3.65 2jwoA4 GLY 406 HA3 0.02 0.01 0.23 -0.51 4.01 3.76 2jwoA4 PRO 407 HA 0.01 0.14 0.46 -0.51 4.44 4.55 2jwoA4 PRO 407 HB2 0.01 0.04 -0.00 -0.04 2.28 2.29 2jwoA4 PRO 407 HB3 0.02 0.04 0.10 -0.04 2.02 2.13 2jwoA4 PRO 407 HG2 0.03 -0.06 0.13 -0.04 2.03 2.09 2jwoA4 PRO 407 HG3 0.03 0.06 0.09 -0.04 2.03 2.17 2jwoA4 PRO 407 HD2 0.04 0.02 0.19 -0.04 3.68 3.90 2jwoA4 PRO 407 HD3 0.05 0.24 0.16 -0.04 3.65 4.06 2jwoA4 LEU 408 H 0.01 0.11 -0.01 -0.55 8.37 7.94 2jwoA4 LEU 408 HA 0.00 0.06 0.35 -0.75 4.35 4.01 2jwoA4 LEU 408 HB2 0.01 -0.07 0.06 -0.04 1.64 1.59 2jwoA4 LEU 408 HB3 -0.00 0.07 -0.13 -0.04 1.64 1.54 2jwoA4 LEU 408 HG 0.01 0.00 0.02 -0.04 1.64 1.63 2jwoA4 LEU 408 HD13 0.01 -0.00 0.00 -0.04 0.93 0.90 2jwoA4 LEU 408 HD23 0.00 0.01 0.00 -0.04 0.89 0.86 2jwoA4 GLY 409 H -0.00 -0.12 -0.72 -0.55 8.43 7.05 2jwoA4 GLY 409 HA2 -0.02 0.10 0.18 -0.51 4.01 3.77 2jwoA4 GLY 409 HA3 -0.01 0.18 0.83 -0.51 4.01 4.50 2jwoA4 SER 410 H -0.02 0.04 0.03 -0.55 8.46 7.96 2jwoA4 SER 410 HA -0.04 0.05 0.42 -0.75 4.49 4.17 2jwoA4 SER 410 HB2 -0.05 0.15 0.03 -0.04 3.95 4.04 2jwoA4 SER 410 HB3 -0.02 -0.10 0.08 -0.04 3.93 3.85 2jwoA4 PRO 411 HA -0.06 0.11 0.45 -0.51 4.44 4.42 2jwoA4 PRO 411 HB2 -0.06 -0.01 -0.00 -0.04 2.28 2.17 2jwoA4 PRO 411 HB3 -0.04 0.04 0.11 -0.04 2.02 2.08 2jwoA4 PRO 411 HG2 -0.06 -0.01 0.09 -0.04 2.03 2.00 2jwoA4 PRO 411 HG3 -0.05 0.03 0.09 -0.04 2.03 2.06 2jwoA4 PRO 411 HD2 -0.06 0.06 0.23 -0.04 3.68 3.87 2jwoA4 PRO 411 HD3 -0.04 0.21 0.23 -0.04 3.65 4.00 2jwoA4 GLU 412 H -0.09 0.10 -0.07 -0.55 8.60 7.98 2jwoA4 GLU 412 HA -0.23 0.20 0.80 -0.75 4.29 4.30 2jwoA4 GLU 412 HB2 -0.05 -0.15 0.14 -0.04 2.09 1.99 2jwoA4 GLU 412 HB3 -0.07 0.03 -0.11 -0.04 1.99 1.79 2jwoA4 GLU 412 HG2 -0.09 -0.08 0.02 -0.04 2.34 2.15 2jwoA4 GLU 412 HG3 -0.10 0.32 -0.17 -0.04 2.34 2.35 2jwoA4 PHE 413 H -0.03 0.06 0.08 -0.55 8.34 7.89 2jwoA4 PHE 413 HA -0.04 0.10 0.33 -0.75 4.62 4.25 2jwoA4 PHE 413 HB2 -0.10 0.03 0.04 -0.04 3.15 3.07 2jwoA4 PHE 413 HB3 -0.09 -0.15 0.03 -0.04 3.06 2.80 2jwoA4 PHE 413 HD2 -0.01 -0.02 0.02 -0.04 7.28 7.23 2jwoA4 PHE 413 HE2 0.01 0.02 -0.00 -0.04 7.38 7.37 2jwoA4 PHE 413 HZ 0.01 0.02 -0.01 -0.04 7.32 7.31 2jwoA4 GLY 414 H 0.13 -0.01 0.00 -0.55 8.43 8.01 2jwoA4 GLY 414 HA2 -0.21 0.25 0.80 -0.51 4.01 4.34 2jwoA4 GLY 414 HA3 -0.04 0.01 0.31 -0.51 4.01 3.78 2jwoA4 TYR 415 H -0.03 0.03 0.13 -0.55 8.29 7.87 2jwoA4 TYR 415 HA -0.23 0.10 0.48 -0.75 4.56 4.16 2jwoA4 TYR 415 HB2 -0.63 -0.04 -0.28 -0.04 3.06 2.07 2jwoA4 TYR 415 HB3 -1.10 -0.03 -0.02 -0.04 2.98 1.79 2jwoA4 TYR 415 HD2 -0.26 -0.13 -0.01 -0.04 7.15 6.72 2jwoA4 TYR 415 HE2 -0.12 -0.17 -0.00 -0.04 6.85 6.52 2jwoA4 TRP 416 H -0.15 0.07 0.15 -0.55 7.97 7.50 2jwoA4 TRP 416 HA 0.03 0.17 0.54 -0.75 4.62 4.60 2jwoA4 TRP 416 HB2 0.06 0.01 0.26 -0.04 3.23 3.51 2jwoA4 TRP 416 HB3 0.03 0.08 0.29 -0.04 3.23 3.60 2jwoA4 TRP 416 HD1 0.04 0.07 0.09 -0.04 7.22 7.37 2jwoA4 TRP 416 HE1 0.02 0.07 0.00 -0.04 10.20 10.24 2jwoA4 TRP 416 HE3 -0.11 0.34 -0.33 -0.04 7.59 7.44 2jwoA4 TRP 416 HZ2 -0.04 0.18 0.01 -0.04 7.44 7.55 2jwoA4 TRP 416 HZ3 -0.26 -0.05 -0.35 -0.04 7.13 6.43 2jwoA4 TRP 416 HH2 0.03 0.15 -0.08 -0.04 7.19 7.25 2jwoA4 ILE 417 H 0.21 0.57 -0.21 -0.55 8.25 8.27 2jwoA4 ILE 417 HA 0.14 0.26 0.81 -0.75 4.18 4.65 2jwoA4 ILE 417 HB -0.20 -0.02 0.10 -0.04 1.89 1.73 2jwoA4 ILE 417 HG12 -0.14 -0.04 -0.15 -0.04 1.49 1.12 2jwoA4 ILE 417 HG13 -0.03 0.00 -0.15 -0.04 1.21 0.99 2jwoA4 ILE 417 HG23 0.14 -0.03 -0.26 -0.04 0.93 0.73 2jwoA4 ILE 417 HD13 -0.27 -0.02 -0.19 -0.04 0.88 0.36 2jwoA4 THR 418 H -0.05 0.20 0.06 -0.55 8.28 7.94 2jwoA4 THR 418 HA 0.11 0.04 0.84 -0.75 4.39 4.63 2jwoA4 THR 418 HB 0.02 0.25 0.19 -0.04 4.32 4.73 2jwoA4 THR 418 HG23 0.06 0.03 -0.08 -0.04 1.22 1.19 2jwoA4 CYS 419 H 0.11 0.16 0.07 -0.55 8.50 8.30 2jwoA4 CYS 419 HA -0.08 0.16 0.44 -0.75 4.58 4.35 2jwoA4 CYS 419 HB2 -0.17 -0.13 0.28 -0.04 2.97 2.91 2jwoA4 CYS 419 HB3 -0.26 -0.01 0.23 -0.04 2.97 2.88 2jwoA4 CYS 420 H 0.05 -0.05 -0.46 -0.55 8.50 7.50 2jwoA4 CYS 420 HA 0.01 0.21 0.74 -0.75 4.58 4.79 2jwoA4 CYS 420 HB2 0.06 -0.10 -0.20 -0.04 2.97 2.69 2jwoA4 CYS 420 HB3 0.04 -0.12 -0.06 -0.04 2.97 2.79 2jwoA4 PRO 421 HA 0.00 0.18 0.53 -0.51 4.44 4.64 2jwoA4 PRO 421 HB2 0.00 0.07 0.01 -0.04 2.28 2.33 2jwoA4 PRO 421 HB3 -0.01 0.05 0.10 -0.04 2.02 2.13 2jwoA4 PRO 421 HG2 0.00 0.06 0.06 -0.04 2.03 2.11 2jwoA4 PRO 421 HG3 -0.02 0.07 0.08 -0.04 2.03 2.12 2jwoA4 PRO 421 HD2 0.01 0.07 0.17 -0.04 3.68 3.88 2jwoA4 PRO 421 HD3 -0.02 0.14 0.19 -0.04 3.65 3.93 2jwoA4 THR 422 H 0.02 0.07 -0.17 -0.55 8.28 7.66 2jwoA4 THR 422 HA 0.03 0.28 0.81 -0.75 4.39 4.76 2jwoA4 THR 422 HB 0.03 0.04 0.15 -0.04 4.32 4.49 2jwoA4 THR 422 HG23 0.01 -0.01 -0.22 -0.04 1.22 0.97 2jwoA4 CYS 423 H 0.05 0.24 -0.45 -0.55 8.50 7.79 2jwoA4 CYS 423 HA 0.08 0.15 0.65 -0.75 4.58 4.71 2jwoA4 CYS 423 HB2 0.10 -0.06 -0.01 -0.04 2.97 2.96 2jwoA4 CYS 423 HB3 0.09 0.12 0.08 -0.04 2.97 3.21 2jwoA4 ASP 424 H 0.10 0.05 0.10 -0.55 8.40 8.10 2jwoA4 ASP 424 HA 0.09 0.21 0.52 -0.75 4.63 4.69 2jwoA4 ASP 424 HB2 0.06 -0.02 -0.10 -0.04 2.71 2.60 2jwoA4 ASP 424 HB3 0.06 -0.02 0.13 -0.04 2.70 2.84 2jwoA4 VAL 425 H 0.12 0.06 0.11 -0.55 8.24 7.99 2jwoA4 VAL 425 HA 0.13 0.00 0.45 -0.75 4.13 3.96 2jwoA4 VAL 425 HB 0.00 0.16 0.29 -0.04 2.12 2.53 2jwoA4 VAL 425 HG13 -0.54 -0.01 -0.05 -0.04 0.97 0.32 2jwoA4 VAL 425 HG23 -0.42 -0.03 0.09 -0.04 0.95 0.55 2jwoA4 ASP 426 H 0.27 0.18 0.29 -0.55 8.40 8.59 2jwoA4 ASP 426 HA 0.04 0.14 0.80 -0.75 4.63 4.86 2jwoA4 ASP 426 HB2 0.04 0.07 0.11 -0.04 2.71 2.89 2jwoA4 ASP 426 HB3 -0.12 -0.08 0.07 -0.04 2.70 2.53 2jwoA4 ILE 427 H -2.03 0.22 0.15 -0.55 8.25 6.04 2jwoA4 ILE 427 HA 0.09 0.10 0.29 -0.75 4.18 3.90 2jwoA4 ILE 427 HB -1.47 -0.01 0.14 -0.04 1.89 0.51 2jwoA4 ILE 427 HG12 -0.08 -0.01 -0.02 -0.04 1.49 1.33 2jwoA4 ILE 427 HG13 0.02 0.11 0.05 -0.04 1.21 1.35 2jwoA4 ILE 427 HG23 -0.54 -0.04 -0.00 -0.04 0.93 0.31 2jwoA4 ILE 427 HD13 0.43 -0.00 0.03 -0.04 0.88 1.29 2jwoA4 ASN 428 H -0.27 -0.05 -0.51 -0.55 8.53 7.15 2jwoA4 ASN 428 HA -0.07 0.07 0.37 -0.75 4.76 4.37 2jwoA4 ASN 428 HB2 -0.12 -0.05 0.08 -0.04 2.88 2.76 2jwoA4 ASN 428 HB3 -0.06 -0.01 0.01 -0.04 2.79 2.69 2jwoA4 ASN 428 HD21 -0.06 -0.03 0.03 -0.04 7.03 6.93 2jwoA4 ASN 428 HD22 -0.04 0.00 0.02 -0.04 7.74 7.69 2jwoA4 THR 429 H 0.03 0.30 -0.13 -0.55 8.28 7.92 2jwoA4 THR 429 HA 0.01 0.18 0.88 -0.75 4.39 4.71 2jwoA4 THR 429 HB 0.04 -0.04 0.03 -0.04 4.32 4.31 2jwoA4 THR 429 HG23 0.01 -0.00 -0.16 -0.04 1.22 1.03 2jwoA4 TRP 430 H 0.27 0.71 0.24 -0.55 7.97 8.64 2jwoA4 TRP 430 HA 0.01 0.01 0.46 -0.75 4.62 4.35 2jwoA4 TRP 430 HB2 0.23 -0.19 -0.01 -0.04 3.23 3.21 2jwoA4 TRP 430 HB3 0.36 -0.00 -0.29 -0.04 3.23 3.26 2jwoA4 TRP 430 HD1 -0.01 -0.02 0.01 -0.04 7.22 7.15 2jwoA4 TRP 430 HE1 0.01 -0.14 0.03 -0.04 10.20 10.06 2jwoA4 TRP 430 HE3 0.43 0.05 -0.47 -0.04 7.59 7.55 2jwoA4 TRP 430 HZ2 0.13 -0.20 -0.04 -0.04 7.44 7.29 2jwoA4 TRP 430 HZ3 0.18 0.03 -0.61 -0.04 7.13 6.70 2jwoA4 TRP 430 HH2 0.07 -0.06 -0.49 -0.04 7.19 6.67 2jwoA4 VAL 431 H -1.99 0.08 0.13 -0.55 8.24 5.92 2jwoA4 VAL 431 HA -0.16 0.21 0.58 -0.75 4.13 4.01 2jwoA4 VAL 431 HB -0.24 0.06 -0.04 -0.04 2.12 1.86 2jwoA4 VAL 431 HG13 -0.13 0.06 -0.32 -0.04 0.97 0.53 2jwoA4 VAL 431 HG23 -0.52 -0.04 -0.18 -0.04 0.95 0.17 2jwoA4 PRO 432 HA -0.04 -0.07 0.27 -0.51 4.44 4.08 2jwoA4 PRO 432 HB2 0.03 0.15 0.03 -0.04 2.28 2.45 2jwoA4 PRO 432 HB3 0.19 -0.11 -0.38 -0.04 2.02 1.68 2jwoA4 PRO 432 HG2 -0.03 0.04 0.11 -0.04 2.03 2.11 2jwoA4 PRO 432 HG3 0.06 0.12 0.01 -0.04 2.03 2.19 2jwoA4 PRO 432 HD2 -0.11 0.13 0.13 -0.04 3.68 3.79 2jwoA4 PRO 432 HD3 0.07 0.17 0.08 -0.04 3.65 3.93 2jwoA4 PHE 433 H -0.41 0.04 0.24 -0.55 8.34 7.66 2jwoA4 PHE 433 HA -0.29 0.23 0.78 -0.75 4.62 4.59 2jwoA4 PHE 433 HB2 -0.70 0.07 0.01 -0.04 3.15 2.48 2jwoA4 PHE 433 HB3 -0.80 -0.10 -0.01 -0.04 3.06 2.11 2jwoA4 PHE 433 HD2 -0.26 0.00 -0.10 -0.04 7.28 6.89 2jwoA4 PHE 433 HE2 -0.11 -0.00 -0.01 -0.04 7.38 7.22 2jwoA4 PHE 433 HZ -0.09 0.00 0.00 -0.04 7.32 7.20 2jwoA4 TYR 434 H -0.22 -0.08 0.12 -0.55 8.29 7.55 2jwoA4 TYR 434 HA 0.04 0.07 0.58 -0.75 4.56 4.50 2jwoA4 TYR 434 HB2 0.14 0.04 0.08 -0.04 3.06 3.27 2jwoA4 TYR 434 HB3 0.09 -0.05 0.16 -0.04 2.98 3.13 2jwoA4 TYR 434 HD2 0.23 0.10 0.04 -0.04 7.15 7.48 2jwoA4 TYR 434 HE2 0.34 -0.04 0.05 -0.04 6.85 7.16 2jwoA4 SER 435 H 0.15 0.03 0.19 -0.55 8.46 8.29 2jwoA4 SER 435 HA 0.03 0.24 0.58 -0.75 4.49 4.59 2jwoA4 SER 435 HB2 0.05 -0.10 0.16 -0.04 3.95 4.03 2jwoA4 SER 435 HB3 0.03 0.06 0.00 -0.04 3.93 3.98 2jwoA4 THR 436 H 0.10 -0.05 0.07 -0.55 8.28 7.85 2jwoA4 THR 436 HA 0.05 0.13 0.43 -0.75 4.39 4.24 2jwoA4 THR 436 HB 0.04 0.06 0.03 -0.04 4.32 4.41 2jwoA4 THR 436 HG23 0.04 0.01 0.03 -0.04 1.22 1.26 2jwoA4 GLU 437 H 0.17 -0.10 -0.40 -0.55 8.60 7.73 2jwoA4 GLU 437 HA 0.09 0.17 0.76 -0.75 4.29 4.56 2jwoA4 GLU 437 HB2 0.38 -0.15 0.02 -0.04 2.09 2.30 2jwoA4 GLU 437 HB3 0.16 0.15 0.07 -0.04 1.99 2.33 2jwoA4 GLU 437 HG2 0.06 -0.14 -0.26 -0.04 2.34 1.96 2jwoA4 GLU 437 HG3 -0.01 -0.04 -0.16 -0.04 2.34 2.09 2jwoA4 LEU 438 H 0.12 0.10 0.10 -0.55 8.37 8.14 2jwoA4 LEU 438 HA 0.14 0.26 0.77 -0.75 4.35 4.76 2jwoA4 LEU 438 HB2 0.08 0.02 0.15 -0.04 1.64 1.85 2jwoA4 LEU 438 HB3 0.08 0.11 -0.18 -0.04 1.64 1.60 2jwoA4 LEU 438 HG 0.10 -0.07 -0.13 -0.04 1.64 1.50 2jwoA4 LEU 438 HD13 0.07 0.00 -0.01 -0.04 0.93 0.95 2jwoA4 LEU 438 HD23 0.06 0.02 -0.07 -0.04 0.89 0.86 2jwoA4 ASN 439 H 0.27 -0.01 -0.03 -0.55 8.53 8.21 2jwoA4 ASN 439 HA 0.43 0.13 0.41 -0.75 4.76 4.98 2jwoA4 ASN 439 HB2 0.16 -0.09 -0.46 -0.04 2.88 2.44 2jwoA4 ASN 439 HB3 0.22 -0.02 -0.10 -0.04 2.79 2.85 2jwoA4 ASN 439 HD21 0.16 -0.05 -0.02 -0.04 7.03 7.08 2jwoA4 ASN 439 HD22 0.13 0.01 0.02 -0.04 7.74 7.86 2jwoA4 LYS 440 H 0.03 -0.02 0.13 -0.55 8.42 8.00 2jwoA4 LYS 440 HA -0.94 0.20 0.82 -0.75 4.32 3.64 2jwoA4 LYS 440 HB2 -0.98 0.06 0.04 -0.04 1.87 0.95 2jwoA4 LYS 440 HB3 -0.22 0.00 -0.03 -0.04 1.79 1.49 2jwoA4 LYS 440 HG2 -0.21 -0.22 0.13 -0.04 1.46 1.12 2jwoA4 LYS 440 HG3 -0.66 0.15 -0.11 -0.04 1.46 0.80 2jwoA4 LYS 440 HD2 0.05 0.07 -0.02 -0.04 1.69 1.75 2jwoA4 LYS 440 HD3 -0.00 -0.04 0.00 -0.04 1.68 1.60 2jwoA4 LYS 440 HE2 0.01 -0.12 0.05 -0.04 2.99 2.88 2jwoA4 LYS 440 HE3 0.01 0.05 -0.02 -0.04 2.99 2.99 2jwoA4 PRO 441 HA 0.03 0.04 0.39 -0.51 4.44 4.40 2jwoA4 PRO 441 HB2 -0.13 -0.06 -0.07 -0.04 2.28 1.98 2jwoA4 PRO 441 HB3 -1.03 0.03 0.06 -0.04 2.02 1.04 2jwoA4 PRO 441 HG2 -0.56 0.05 0.02 -0.04 2.03 1.50 2jwoA4 PRO 441 HG3 -1.14 0.07 -0.01 -0.04 2.03 0.91 2jwoA4 PRO 441 HD2 -1.63 0.09 0.15 -0.04 3.68 2.25 2jwoA4 PRO 441 HD3 -2.39 0.19 0.09 -0.04 3.65 1.50 2jwoA4 ALA 442 H -0.00 0.03 0.12 -0.55 8.40 8.00 2jwoA4 ALA 442 HA -0.14 0.23 0.74 -0.75 4.34 4.41 2jwoA4 ALA 442 HB3 -0.58 0.00 0.14 -0.04 1.41 0.93 2jwoA4 MET 443 H 0.32 0.25 -0.05 -0.55 8.47 8.45 2jwoA4 MET 443 HA 0.07 -0.01 -0.11 -0.75 4.52 3.72 2jwoA4 MET 443 HB2 0.65 0.07 -0.08 -0.04 2.15 2.75 2jwoA4 MET 443 HB3 0.37 -0.05 -0.27 -0.04 2.03 2.03 2jwoA4 MET 443 HG2 -0.21 -0.21 -0.41 -0.04 2.63 1.75 2jwoA4 MET 443 HG3 0.33 -0.03 -0.20 -0.04 2.56 2.62 2jwoA4 MET 443 HE3 -0.37 -0.03 -0.03 -0.04 2.10 1.62 2jwoA4 ILE 444 H -0.13 0.40 0.30 -0.55 8.25 8.27 2jwoA4 ILE 444 HA -0.43 0.20 0.83 -0.75 4.18 4.02 2jwoA4 ILE 444 HB -0.60 0.05 -0.07 -0.04 1.89 1.23 2jwoA4 ILE 444 HG12 -0.17 0.21 -0.06 -0.04 1.49 1.43 2jwoA4 ILE 444 HG13 -0.28 -0.22 0.14 -0.04 1.21 0.81 2jwoA4 ILE 444 HG23 -0.31 -0.01 -0.30 -0.04 0.93 0.27 2jwoA4 ILE 444 HD13 -0.16 -0.03 -0.21 -0.04 0.88 0.44 2jwoA4 TYR 445 H -0.61 0.17 0.10 -0.55 8.29 7.40 2jwoA4 TYR 445 HA -0.99 0.32 0.75 -0.75 4.56 3.88 2jwoA4 TYR 445 HB2 -1.32 -0.05 0.01 -0.04 3.06 1.65 2jwoA4 TYR 445 HB3 -0.53 0.02 0.15 -0.04 2.98 2.57 2jwoA4 TYR 445 HD2 -0.34 -0.07 -0.26 -0.04 7.15 6.44 2jwoA4 TYR 445 HE2 0.02 -0.04 -0.05 -0.04 6.85 6.73 2jwoA4 CYS 446 H -0.81 0.40 0.34 -0.55 8.50 7.88 2jwoA4 CYS 446 HA -0.11 0.18 0.46 -0.75 4.58 4.35 2jwoA4 CYS 446 HB2 -0.41 0.03 0.13 -0.04 2.97 2.68 2jwoA4 CYS 446 HB3 -0.13 -0.25 0.23 -0.04 2.97 2.77 2jwoA4 SER 447 H -0.15 0.11 0.12 -0.55 8.46 8.00 2jwoA4 SER 447 HA 0.03 0.24 0.72 -0.75 4.49 4.73 2jwoA4 SER 447 HB2 -0.38 0.17 -0.16 -0.04 3.95 3.53 2jwoA4 SER 447 HB3 -0.93 -0.01 0.03 -0.04 3.93 2.98 2jwoA4 HIS 448 H 0.08 0.11 -0.38 -0.55 8.41 7.67 2jwoA4 HIS 448 HA 0.07 0.22 0.83 -0.75 4.63 4.99 2jwoA4 HIS 448 HB2 0.16 0.04 -0.18 -0.04 3.26 3.24 2jwoA4 HIS 448 HB3 -0.20 -0.11 0.07 -0.04 3.20 2.92 2jwoA4 HIS 448 HD2 -0.02 -0.06 0.03 -0.04 6.97 6.87 2jwoA4 HIS 448 HE1 -0.04 0.03 -0.02 -0.04 7.75 7.68 2jwoA4 GLY 449 H 0.20 0.21 0.02 -0.55 8.43 8.32 2jwoA4 GLY 449 HA2 0.01 0.05 0.33 -0.51 4.01 3.89 2jwoA4 GLY 449 HA3 -0.14 0.00 0.50 -0.51 4.01 3.86 2jwoA4 ASP 450 H -0.08 0.10 0.24 -0.55 8.40 8.12 2jwoA4 ASP 450 HA 0.04 0.15 0.67 -0.75 4.63 4.74 2jwoA4 ASP 450 HB2 -0.03 -0.07 0.13 -0.04 2.71 2.70 2jwoA4 ASP 450 HB3 0.03 0.08 0.02 -0.04 2.70 2.79 2jwoA4 GLY 451 H -0.06 0.05 -0.01 -0.55 8.43 7.86 2jwoA4 GLY 451 HA2 -0.21 -0.20 0.28 -0.51 4.01 3.37 2jwoA4 GLY 451 HA3 -0.59 0.33 0.58 -0.51 4.01 3.82 2jwoA4 HIS 452 H -0.26 0.01 0.23 -0.55 8.41 7.85 2jwoA4 HIS 452 HA -0.06 0.27 0.86 -0.75 4.63 4.94 2jwoA4 HIS 452 HB2 -0.05 0.00 0.09 -0.04 3.26 3.27 2jwoA4 HIS 452 HB3 -0.06 0.05 -0.09 -0.04 3.20 3.05 2jwoA4 HIS 452 HD2 -0.06 0.10 -0.13 -0.04 6.97 6.84 2jwoA4 HIS 452 HE1 0.36 -0.09 0.00 -0.04 7.75 7.98 2jwoA4 TRP 453 H 0.22 0.16 0.13 -0.55 7.97 7.93 2jwoA4 TRP 453 HA -0.20 0.45 0.81 -0.75 4.62 4.92 2jwoA4 TRP 453 HB2 -0.12 -0.03 0.11 -0.04 3.23 3.14 2jwoA4 TRP 453 HB3 -0.15 -0.04 -0.09 -0.04 3.23 2.90 2jwoA4 TRP 453 HD1 0.01 -0.03 -0.17 -0.04 7.22 6.98 2jwoA4 TRP 453 HE1 0.24 0.06 -0.12 -0.04 10.20 10.33 2jwoA4 TRP 453 HE3 -0.04 -0.15 -0.34 -0.04 7.59 7.02 2jwoA4 TRP 453 HZ2 0.01 0.03 -0.07 -0.04 7.44 7.37 2jwoA4 TRP 453 HZ3 -0.00 0.07 -0.15 -0.04 7.13 7.01 2jwoA4 TRP 453 HH2 -0.02 0.03 -0.06 -0.04 7.19 7.10 2jwoA4 VAL 454 H -0.21 0.55 0.34 -0.55 8.24 8.37 2jwoA4 VAL 454 HA -0.24 0.11 0.92 -0.75 4.13 4.17 2jwoA4 VAL 454 HB -0.06 -0.03 0.10 -0.04 2.12 2.09 2jwoA4 VAL 454 HG13 -0.02 0.02 -0.17 -0.04 0.97 0.76 2jwoA4 VAL 454 HG23 -0.21 0.04 0.04 -0.04 0.95 0.78 2jwoA4 HIS 455 H -0.65 0.07 0.13 -0.55 8.41 7.43 2jwoA4 HIS 455 HA 0.02 0.07 0.12 -0.75 4.63 4.08 2jwoA4 HIS 455 HB2 0.06 -0.02 0.01 -0.04 3.26 3.28 2jwoA4 HIS 455 HB3 0.10 -0.09 0.05 -0.04 3.20 3.21 2jwoA4 HIS 455 HD2 -0.15 -0.03 -0.09 -0.04 6.97 6.66 2jwoA4 HIS 455 HE1 0.02 0.26 0.12 -0.04 7.75 8.11 2jwoA4 ALA 456 H 0.16 0.07 0.13 -0.55 8.40 8.21 2jwoA4 ALA 456 HA 0.03 0.26 0.69 -0.75 4.34 4.57 2jwoA4 ALA 456 HB3 -0.02 0.05 0.07 -0.04 1.41 1.47 2jwoA4 GLN 457 H 0.31 0.07 0.11 -0.55 8.47 8.42 2jwoA4 GLN 457 HA 0.17 0.04 0.37 -0.75 4.36 4.18 2jwoA4 GLN 457 HB2 0.35 0.03 0.11 -0.04 2.15 2.60 2jwoA4 GLN 457 HB3 0.31 -0.05 0.07 -0.04 2.02 2.30 2jwoA4 GLN 457 HG2 0.06 -0.00 0.11 -0.04 2.40 2.52 2jwoA4 GLN 457 HG3 -0.04 0.06 0.02 -0.04 2.39 2.38 2jwoA4 GLN 457 HE21 -0.22 0.04 -0.03 -0.04 6.97 6.73 2jwoA4 GLN 457 HE22 -0.05 0.04 -0.06 -0.04 7.69 7.58 2jwoA4 CYS 458 H 0.21 -0.04 -0.59 -0.55 8.50 7.53 2jwoA4 CYS 458 HA 0.11 0.08 0.29 -0.75 4.58 4.31 2jwoA4 CYS 458 HB2 0.21 -0.00 -0.22 -0.04 2.97 2.91 2jwoA4 CYS 458 HB3 0.14 0.05 -0.13 -0.04 2.97 3.00 2jwoA4 MET 459 H 0.12 0.38 -0.78 -0.55 8.47 7.65 2jwoA4 MET 459 HA 0.07 0.14 0.71 -0.75 4.52 4.68 2jwoA4 MET 459 HB2 0.11 0.11 -0.04 -0.04 2.15 2.29 2jwoA4 MET 459 HB3 0.08 -0.01 0.08 -0.04 2.03 2.14 2jwoA4 MET 459 HG2 0.10 -0.05 -0.25 -0.04 2.63 2.38 2jwoA4 MET 459 HG3 0.09 -0.04 -0.06 -0.04 2.56 2.51 2jwoA4 MET 459 HE3 0.06 -0.04 -0.13 -0.04 2.10 1.95 2jwoA4 ASP 460 H 0.08 0.46 -0.38 -0.55 8.40 8.01 2jwoA4 ASP 460 HA 0.06 -0.01 0.38 -0.75 4.63 4.30 2jwoA4 ASP 460 HB2 0.04 -0.05 -0.49 -0.04 2.71 2.18 2jwoA4 ASP 460 HB3 0.04 0.03 0.25 -0.04 2.70 2.99 2jwoA4 LEU 461 H 0.10 0.05 0.05 -0.55 8.37 8.03 2jwoA4 LEU 461 HA 0.09 0.23 0.80 -0.75 4.35 4.72 2jwoA4 LEU 461 HB2 0.12 0.04 -0.32 -0.04 1.64 1.44 2jwoA4 LEU 461 HB3 0.11 -0.02 -0.07 -0.04 1.64 1.62 2jwoA4 LEU 461 HG 0.12 0.26 -0.12 -0.04 1.64 1.86 2jwoA4 LEU 461 HD13 0.17 0.05 -0.12 -0.04 0.93 0.99 2jwoA4 LEU 461 HD23 0.18 -0.05 -0.01 -0.04 0.89 0.97 2jwoA4 GLU 462 H 0.09 0.13 0.12 -0.55 8.60 8.39 2jwoA4 GLU 462 HA 0.11 0.25 0.80 -0.75 4.29 4.70 2jwoA4 GLU 462 HB2 0.06 0.04 0.14 -0.04 2.09 2.29 2jwoA4 GLU 462 HB3 0.06 -0.21 0.08 -0.04 1.99 1.89 2jwoA4 GLU 462 HG2 0.06 0.00 0.07 -0.04 2.34 2.43 2jwoA4 GLU 462 HG3 0.06 0.12 -0.12 -0.04 2.34 2.35 2jwoA4 GLU 463 H 0.11 0.23 0.18 -0.55 8.60 8.57 2jwoA4 GLU 463 HA 0.21 0.11 0.49 -0.75 4.29 4.35 2jwoA4 GLU 463 HB2 0.15 0.09 0.14 -0.04 2.09 2.42 2jwoA4 GLU 463 HB3 0.08 0.01 0.13 -0.04 1.99 2.17 2jwoA4 GLU 463 HG2 0.13 -0.06 0.03 -0.04 2.34 2.41 2jwoA4 GLU 463 HG3 0.28 -0.00 0.08 -0.04 2.34 2.66 2jwoA4 ARG 464 H 0.07 0.09 -0.01 -0.55 8.46 8.06 2jwoA4 ARG 464 HA 0.06 0.13 0.44 -0.75 4.34 4.22 2jwoA4 ARG 464 HB2 0.05 -0.01 0.18 -0.04 1.90 2.07 2jwoA4 ARG 464 HB3 0.04 0.05 0.05 -0.04 1.80 1.91 2jwoA4 ARG 464 HG2 0.04 0.01 0.07 -0.04 1.67 1.75 2jwoA4 ARG 464 HG3 0.04 0.06 0.04 -0.04 1.67 1.77 2jwoA4 ARG 464 HD2 0.05 0.02 -0.04 -0.04 3.22 3.21 2jwoA4 ARG 464 HD3 0.07 -0.05 -0.01 -0.04 3.22 3.18 2jwoA4 THR 465 H 0.05 0.09 -0.12 -0.55 8.28 7.75 2jwoA4 THR 465 HA 0.01 0.06 0.32 -0.75 4.39 4.03 2jwoA4 THR 465 HB 0.06 0.06 0.01 -0.04 4.32 4.41 2jwoA4 THR 465 HG23 0.05 0.03 0.02 -0.04 1.22 1.28 2jwoA4 LEU 466 H 0.05 0.13 -0.78 -0.55 8.37 7.23 2jwoA4 LEU 466 HA -0.06 0.07 0.39 -0.75 4.35 4.00 2jwoA4 LEU 466 HB2 0.00 0.04 0.11 -0.04 1.64 1.76 2jwoA4 LEU 466 HB3 0.02 0.20 0.19 -0.04 1.64 2.01 2jwoA4 LEU 466 HG -0.14 0.06 0.05 -0.04 1.64 1.57 2jwoA4 LEU 466 HD13 -0.42 -0.02 0.06 -0.04 0.93 0.50 2jwoA4 LEU 466 HD23 -0.12 -0.01 -0.14 -0.04 0.89 0.57 2jwoA4 ILE 467 H 0.05 0.43 0.00 -0.55 8.25 8.19 2jwoA4 ILE 467 HA 0.02 0.04 0.47 -0.75 4.18 3.96 2jwoA4 ILE 467 HB 0.05 0.07 0.29 -0.04 1.89 2.26 2jwoA4 ILE 467 HG12 0.03 0.03 0.02 -0.04 1.49 1.53 2jwoA4 ILE 467 HG13 0.03 -0.02 0.09 -0.04 1.21 1.27 2jwoA4 ILE 467 HG23 0.06 -0.00 -0.06 -0.04 0.93 0.89 2jwoA4 ILE 467 HD13 0.04 -0.01 0.04 -0.04 0.88 0.90 2jwoA4 HIS 468 H 0.15 0.60 -0.02 -0.55 8.41 8.60 2jwoA4 HIS 468 HA 0.01 0.05 0.40 -0.75 4.63 4.33 2jwoA4 HIS 468 HB2 0.02 -0.01 0.05 -0.04 3.26 3.27 2jwoA4 HIS 468 HB3 0.02 0.04 0.14 -0.04 3.20 3.36 2jwoA4 HIS 468 HD2 0.02 0.00 -0.01 -0.04 6.97 6.93 2jwoA4 HIS 468 HE1 0.02 0.01 -0.05 -0.04 7.75 7.68 2jwoA4 LEU 469 H 0.16 0.68 -0.22 -0.55 8.37 8.44 2jwoA4 LEU 469 HA 0.16 -0.11 0.42 -0.75 4.35 4.07 2jwoA4 LEU 469 HB2 -0.02 0.18 0.27 -0.04 1.64 2.03 2jwoA4 LEU 469 HB3 -0.12 -0.00 0.04 -0.04 1.64 1.52 2jwoA4 LEU 469 HG 0.14 -0.06 0.06 -0.04 1.64 1.74 2jwoA4 LEU 469 HD13 -0.31 -0.03 -0.09 -0.04 0.93 0.46 2jwoA4 LEU 469 HD23 0.02 -0.02 0.05 -0.04 0.89 0.90 2jwoA4 SER 470 H 0.01 0.35 -0.72 -0.55 8.46 7.57 2jwoA4 SER 470 HA -0.01 0.08 0.61 -0.75 4.49 4.42 2jwoA4 SER 470 HB2 0.00 0.10 0.20 -0.04 3.95 4.21 2jwoA4 SER 470 HB3 0.00 0.02 0.06 -0.04 3.93 3.97 2jwoA4 GLU 471 H -0.05 0.31 -0.06 -0.55 8.60 8.25 2jwoA4 GLU 471 HA -0.05 0.17 0.82 -0.75 4.29 4.48 2jwoA4 GLU 471 HB2 -0.05 -0.02 0.03 -0.04 2.09 2.00 2jwoA4 GLU 471 HB3 -0.15 -0.02 0.11 -0.04 1.99 1.88 2jwoA4 GLU 471 HG2 -0.07 -0.06 -0.01 -0.04 2.34 2.15 2jwoA4 GLU 471 HG3 -0.07 0.03 0.08 -0.04 2.34 2.34 2jwoA4 GLY 472 H -0.14 0.67 0.22 -0.55 8.43 8.64 2jwoA4 GLY 472 HA2 -0.11 0.13 0.65 -0.51 4.01 4.17 2jwoA4 GLY 472 HA3 -0.15 -0.08 0.29 -0.51 4.01 3.56 2jwoA4 SER 473 H -0.02 0.15 -0.06 -0.55 8.46 7.99 2jwoA4 SER 473 HA -0.04 0.10 0.36 -0.75 4.49 4.16 2jwoA4 SER 473 HB2 -0.04 -0.01 -0.69 -0.04 3.95 3.16 2jwoA4 SER 473 HB3 -0.05 0.02 0.16 -0.04 3.93 4.02 2jwoA4 ASN 474 H 0.06 -0.09 -0.26 -0.55 8.53 7.70 2jwoA4 ASN 474 HA 0.01 0.15 0.36 -0.75 4.76 4.52 2jwoA4 ASN 474 HB2 0.11 -0.02 -0.02 -0.04 2.88 2.91 2jwoA4 ASN 474 HB3 0.08 -0.03 -0.10 -0.04 2.79 2.69 2jwoA4 ASN 474 HD21 0.09 -0.03 -0.03 -0.04 7.03 7.02 2jwoA4 ASN 474 HD22 0.04 0.02 -0.00 -0.04 7.74 7.75 2jwoA4 LYS 475 H -0.01 0.10 0.06 -0.55 8.42 8.01 2jwoA4 LYS 475 HA -0.14 0.17 0.42 -0.75 4.32 4.02 2jwoA4 LYS 475 HB2 -0.02 -0.06 0.18 -0.04 1.87 1.94 2jwoA4 LYS 475 HB3 -0.19 0.04 0.17 -0.04 1.79 1.76 2jwoA4 LYS 475 HG2 -0.03 0.05 0.04 -0.04 1.46 1.48 2jwoA4 LYS 475 HG3 -0.03 0.00 0.01 -0.04 1.46 1.41 2jwoA4 LYS 475 HD2 0.01 -0.02 0.05 -0.04 1.69 1.69 2jwoA4 LYS 475 HD3 0.04 -0.01 0.06 -0.04 1.68 1.73 2jwoA4 LYS 475 HE2 0.03 0.03 0.02 -0.04 2.99 3.03 2jwoA4 LYS 475 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 2jwoA4 TYR 476 H 0.01 0.68 -0.14 -0.55 8.29 8.29 2jwoA4 TYR 476 HA -0.08 -0.03 0.36 -0.75 4.56 4.06 2jwoA4 TYR 476 HB2 -0.07 -0.05 0.01 -0.04 3.06 2.91 2jwoA4 TYR 476 HB3 -0.13 0.13 0.05 -0.04 2.98 2.99 2jwoA4 TYR 476 HD2 -0.06 -0.07 -0.42 -0.04 7.15 6.56 2jwoA4 TYR 476 HE2 -0.02 -0.06 -0.12 -0.04 6.85 6.61 2jwoA4 TYR 477 H -0.41 0.13 0.18 -0.55 8.29 7.65 2jwoA4 TYR 477 HA 0.06 -0.09 0.84 -0.75 4.56 4.62 2jwoA4 TYR 477 HB2 -0.15 -0.01 0.12 -0.04 3.06 2.98 2jwoA4 TYR 477 HB3 -0.01 0.02 -0.15 -0.04 2.98 2.80 2jwoA4 TYR 477 HD2 -0.04 -0.12 -0.03 -0.04 7.15 6.91 2jwoA4 TYR 477 HE2 -0.05 0.06 -0.02 -0.04 6.85 6.79 2jwoA4 CYS 478 H 0.26 0.01 0.04 -0.55 8.50 8.27 2jwoA4 CYS 478 HA 0.20 0.19 0.34 -0.75 4.58 4.55 2jwoA4 CYS 478 HB2 0.06 0.04 0.14 -0.04 2.97 3.17 2jwoA4 CYS 478 HB3 0.08 0.04 0.09 -0.04 2.97 3.14 2jwoA4 ASN 479 H 0.07 0.14 0.14 -0.55 8.53 8.34 2jwoA4 ASN 479 HA 0.04 0.25 0.68 -0.75 4.76 4.97 2jwoA4 ASN 479 HB2 0.06 0.08 0.06 -0.04 2.88 3.04 2jwoA4 ASN 479 HB3 0.03 -0.05 0.10 -0.04 2.79 2.83 2jwoA4 ASN 479 HD21 0.02 -0.04 -0.07 -0.04 7.03 6.90 2jwoA4 ASN 479 HD22 0.01 0.03 -0.04 -0.04 7.74 7.70 2jwoA4 GLU 480 H -0.06 0.08 0.06 -0.55 8.60 8.14 2jwoA4 GLU 480 HA -0.11 0.14 0.50 -0.75 4.29 4.07 2jwoA4 GLU 480 HB2 -0.15 -0.02 0.15 -0.04 2.09 2.02 2jwoA4 GLU 480 HB3 -0.64 0.04 0.01 -0.04 1.99 1.35 2jwoA4 GLU 480 HG2 -0.19 0.03 0.18 -0.04 2.34 2.31 2jwoA4 GLU 480 HG3 -0.10 -0.00 0.09 -0.04 2.34 2.28 2jwoA4 HIS 481 H 0.03 0.03 -0.88 -0.55 8.41 7.05 2jwoA4 HIS 481 HA 0.10 0.24 0.66 -0.75 4.63 4.87 2jwoA4 HIS 481 HB2 0.23 -0.14 -0.13 -0.04 3.26 3.18 2jwoA4 HIS 481 HB3 0.32 0.08 0.03 -0.04 3.20 3.58 2jwoA4 HIS 481 HD2 0.15 0.10 0.01 -0.04 6.97 7.18 2jwoA4 HIS 481 HE1 -0.32 0.01 -0.06 -0.04 7.75 7.34 2jwoA4 VAL 482 H 0.04 0.15 -0.28 -0.55 8.24 7.60 2jwoA4 VAL 482 HA -0.09 0.12 0.50 -0.75 4.13 3.90 2jwoA4 VAL 482 HB 0.02 0.32 0.14 -0.04 2.12 2.56 2jwoA4 VAL 482 HG13 -0.01 -0.05 0.03 -0.04 0.97 0.90 2jwoA4 VAL 482 HG23 -0.06 -0.01 0.02 -0.04 0.95 0.86 2jwoA4 GLN 483 H -0.01 -0.03 -0.22 -0.55 8.47 7.66 2jwoA4 GLN 483 HA -0.06 0.27 0.77 -0.75 4.36 4.59 2jwoA4 GLN 483 HB2 -0.02 -0.04 0.12 -0.04 2.15 2.17 2jwoA4 GLN 483 HB3 -0.02 -0.05 -0.00 -0.04 2.02 1.90 2jwoA4 GLN 483 HG2 -0.04 0.12 -0.08 -0.04 2.40 2.35 2jwoA4 GLN 483 HG3 -0.03 -0.01 -0.15 -0.04 2.39 2.16 2jwoA4 GLN 483 HE21 -0.01 -0.02 -0.00 -0.04 6.97 6.90 2jwoA4 GLN 483 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.63 2jwoA4 ILE 484 H -0.00 0.08 0.01 -0.55 8.25 7.79 2jwoA4 ILE 484 HA 0.02 -0.01 0.29 -0.75 4.18 3.73 2jwoA4 ILE 484 HB 0.10 0.02 -0.04 -0.04 1.89 1.93 2jwoA4 ILE 484 HG12 0.11 0.01 0.08 -0.04 1.49 1.66 2jwoA4 ILE 484 HG13 0.05 -0.02 0.14 -0.04 1.21 1.34 2jwoA4 ILE 484 HG23 0.00 0.02 -0.46 -0.04 0.93 0.45 2jwoA4 ILE 484 HD13 0.15 0.00 0.05 -0.04 0.88 1.05 2jwoA4 ALA 485 H -0.01 -0.05 -0.59 -0.55 8.40 7.19 2jwoA4 ALA 485 HA -0.01 0.05 0.43 -0.75 4.34 4.05 2jwoA4 ALA 485 HB3 -0.04 0.06 0.02 -0.04 1.41 1.41 2jwoA4 ARG 486 H -0.01 0.15 -0.08 -0.55 8.46 7.97 2jwoA4 ARG 486 HA -0.01 0.11 0.55 -0.75 4.34 4.24 2jwoA4 ARG 486 HB2 -0.02 -0.01 -0.51 -0.04 1.90 1.33 2jwoA4 ARG 486 HB3 -0.01 -0.04 0.03 -0.04 1.80 1.74 2jwoA4 ARG 486 HG2 -0.01 -0.04 -0.05 -0.04 1.67 1.53 2jwoA4 ARG 486 HG3 -0.01 0.05 0.12 -0.04 1.67 1.79 2jwoA4 ARG 486 HD2 -0.02 0.03 0.01 -0.04 3.22 3.21 2jwoA4 ARG 486 HD3 -0.02 -0.02 -0.07 -0.04 3.22 3.07 2jwoA4 ALA 487 H -0.01 0.25 -0.00 -0.55 8.40 8.09 2jwoA4 ALA 487 HA -0.00 0.25 0.72 -0.75 4.34 4.55 2jwoA4 ALA 487 HB3 -0.00 0.02 -0.03 -0.04 1.41 1.35