============================================================================= 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 53.607 -11.125 -0.620 -99.200 -91.000 TYR 10 0.840 61.606 -7.517 0.091 -99.200 -91.000 TRP 11 1.040 65.015 -10.338 -4.876 -99.200 -91.000 TRP6 11 1.020 66.861 -9.182 -3.890 -99.200 -91.000 TRP 25 1.040 70.074 -5.088 -2.050 -99.200 -91.000 TRP6 25 1.020 69.724 -6.372 -0.081 -99.200 -91.000 PHE 28 1.000 74.948 -0.562 2.662 -99.200 -91.000 TYR 29 0.840 68.595 -1.546 4.827 -99.200 -91.000 TYR 40 0.840 51.559 0.854 1.191 -99.200 -91.000 HIS 43 0.900 51.298 11.396 -3.630 -99.200 -91.000 HIS 47 0.900 55.308 4.136 -4.199 -99.200 -91.000 TRP 48 1.040 54.674 -2.948 -0.167 -99.200 -91.000 TRP6 48 1.020 55.865 -2.830 1.908 -99.200 -91.000 HIS 50 0.900 63.995 -2.180 -3.786 -99.200 -91.000 HIS 63 0.900 61.942 9.507 13.609 -99.200 -91.000 TYR 71 0.840 59.087 5.233 5.176 -99.200 -91.000 TYR 72 0.840 54.045 11.453 2.074 -99.200 -91.000 HIS 76 0.900 55.082 9.403 -5.070 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jwoA3 GLY 406 HA2 -0.00 -0.06 0.14 -0.51 4.01 3.57 2jwoA3 GLY 406 HA3 -0.00 -0.02 0.15 -0.51 4.01 3.62 2jwoA3 PRO 407 HA 0.00 0.09 0.46 -0.51 4.44 4.48 2jwoA3 PRO 407 HB2 0.00 0.01 -0.00 -0.04 2.28 2.25 2jwoA3 PRO 407 HB3 0.00 0.01 0.10 -0.04 2.02 2.08 2jwoA3 PRO 407 HG2 0.00 -0.01 0.13 -0.04 2.03 2.11 2jwoA3 PRO 407 HG3 0.00 0.02 0.09 -0.04 2.03 2.10 2jwoA3 PRO 407 HD2 0.00 0.14 0.20 -0.04 3.68 3.98 2jwoA3 PRO 407 HD3 -0.00 0.10 0.15 -0.04 3.65 3.86 2jwoA3 LEU 408 H 0.00 0.12 0.01 -0.55 8.37 7.96 2jwoA3 LEU 408 HA 0.01 0.15 0.85 -0.75 4.35 4.61 2jwoA3 LEU 408 HB2 0.01 -0.03 -0.04 -0.04 1.64 1.53 2jwoA3 LEU 408 HB3 0.01 -0.02 0.08 -0.04 1.64 1.67 2jwoA3 LEU 408 HG 0.01 -0.03 0.06 -0.04 1.64 1.65 2jwoA3 LEU 408 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.87 2jwoA3 LEU 408 HD23 0.01 0.03 -0.20 -0.04 0.89 0.69 2jwoA3 GLY 409 H 0.01 0.12 -0.01 -0.55 8.43 8.01 2jwoA3 GLY 409 HA2 0.01 0.15 0.60 -0.51 4.01 4.26 2jwoA3 GLY 409 HA3 0.01 0.00 0.28 -0.51 4.01 3.79 2jwoA3 SER 410 H 0.02 0.15 -0.02 -0.55 8.46 8.06 2jwoA3 SER 410 HA 0.03 0.10 0.47 -0.75 4.49 4.34 2jwoA3 SER 410 HB2 0.03 -0.02 0.10 -0.04 3.95 4.01 2jwoA3 SER 410 HB3 0.02 0.13 -0.36 -0.04 3.93 3.68 2jwoA3 PRO 411 HA 0.03 0.07 0.50 -0.51 4.44 4.53 2jwoA3 PRO 411 HB2 -0.10 0.08 -0.02 -0.04 2.28 2.20 2jwoA3 PRO 411 HB3 -0.03 0.04 0.08 -0.04 2.02 2.07 2jwoA3 PRO 411 HG2 0.05 0.02 0.08 -0.04 2.03 2.14 2jwoA3 PRO 411 HG3 0.02 0.07 0.05 -0.04 2.03 2.12 2jwoA3 PRO 411 HD2 0.04 0.12 0.03 -0.04 3.68 3.83 2jwoA3 PRO 411 HD3 0.02 0.01 0.06 -0.04 3.65 3.70 2jwoA3 GLU 412 H 0.09 0.14 0.22 -0.55 8.60 8.50 2jwoA3 GLU 412 HA 0.06 0.00 0.42 -0.75 4.29 4.02 2jwoA3 GLU 412 HB2 0.12 0.05 0.16 -0.04 2.09 2.38 2jwoA3 GLU 412 HB3 0.25 -0.02 0.13 -0.04 1.99 2.31 2jwoA3 GLU 412 HG2 0.12 -0.07 0.03 -0.04 2.34 2.38 2jwoA3 GLU 412 HG3 0.03 0.16 -0.08 -0.04 2.34 2.41 2jwoA3 PHE 413 H 0.09 0.07 0.12 -0.55 8.34 8.07 2jwoA3 PHE 413 HA -0.28 0.23 0.78 -0.75 4.62 4.59 2jwoA3 PHE 413 HB2 -0.07 0.09 -0.06 -0.04 3.15 3.07 2jwoA3 PHE 413 HB3 -0.08 -0.09 0.12 -0.04 3.06 2.96 2jwoA3 PHE 413 HD2 -0.16 0.04 0.04 -0.04 7.28 7.16 2jwoA3 PHE 413 HE2 -0.12 -0.00 -0.00 -0.04 7.38 7.21 2jwoA3 PHE 413 HZ -0.09 -0.01 -0.00 -0.04 7.32 7.18 2jwoA3 GLY 414 H 0.21 0.12 0.13 -0.55 8.43 8.34 2jwoA3 GLY 414 HA2 0.02 0.01 0.32 -0.51 4.01 3.86 2jwoA3 GLY 414 HA3 0.02 0.11 0.58 -0.51 4.01 4.22 2jwoA3 TYR 415 H 0.03 0.05 0.06 -0.55 8.29 7.88 2jwoA3 TYR 415 HA -0.29 0.12 0.42 -0.75 4.56 4.06 2jwoA3 TYR 415 HB2 -0.36 -0.00 -0.56 -0.04 3.06 2.10 2jwoA3 TYR 415 HB3 -1.09 -0.02 -0.03 -0.04 2.98 1.80 2jwoA3 TYR 415 HD2 -0.35 -0.07 0.02 -0.04 7.15 6.72 2jwoA3 TYR 415 HE2 -0.21 -0.11 -0.02 -0.04 6.85 6.47 2jwoA3 TRP 416 H 0.00 0.10 0.12 -0.55 7.97 7.64 2jwoA3 TRP 416 HA 0.00 0.15 0.56 -0.75 4.62 4.58 2jwoA3 TRP 416 HB2 0.02 -0.01 0.25 -0.04 3.23 3.45 2jwoA3 TRP 416 HB3 -0.01 0.06 0.30 -0.04 3.23 3.54 2jwoA3 TRP 416 HD1 -0.01 0.02 0.08 -0.04 7.22 7.28 2jwoA3 TRP 416 HE1 -0.08 0.10 0.04 -0.04 10.20 10.22 2jwoA3 TRP 416 HE3 -0.20 0.33 -0.27 -0.04 7.59 7.42 2jwoA3 TRP 416 HZ2 -0.16 0.27 -0.01 -0.04 7.44 7.49 2jwoA3 TRP 416 HZ3 -0.55 -0.02 -0.38 -0.04 7.13 6.14 2jwoA3 TRP 416 HH2 -0.20 0.02 -0.27 -0.04 7.19 6.70 2jwoA3 ILE 417 H 0.22 0.48 -0.30 -0.55 8.25 8.10 2jwoA3 ILE 417 HA 0.15 0.23 0.78 -0.75 4.18 4.60 2jwoA3 ILE 417 HB 0.07 -0.03 0.09 -0.04 1.89 1.98 2jwoA3 ILE 417 HG12 0.01 0.06 -0.15 -0.04 1.49 1.37 2jwoA3 ILE 417 HG13 0.02 -0.10 -0.38 -0.04 1.21 0.70 2jwoA3 ILE 417 HG23 0.07 -0.01 -0.24 -0.04 0.93 0.71 2jwoA3 ILE 417 HD13 -0.02 0.07 -0.12 -0.04 0.88 0.77 2jwoA3 THR 418 H 0.10 0.22 0.04 -0.55 8.28 8.09 2jwoA3 THR 418 HA 0.17 0.02 0.82 -0.75 4.39 4.65 2jwoA3 THR 418 HB 0.08 0.25 0.21 -0.04 4.32 4.81 2jwoA3 THR 418 HG23 0.09 0.01 -0.09 -0.04 1.22 1.19 2jwoA3 CYS 419 H 0.18 0.15 0.04 -0.55 8.50 8.33 2jwoA3 CYS 419 HA -0.02 0.23 0.46 -0.75 4.58 4.49 2jwoA3 CYS 419 HB2 -0.09 -0.06 0.27 -0.04 2.97 3.05 2jwoA3 CYS 419 HB3 -0.23 -0.05 0.24 -0.04 2.97 2.89 2jwoA3 CYS 420 H 0.10 -0.13 -0.48 -0.55 8.50 7.44 2jwoA3 CYS 420 HA 0.05 0.25 0.85 -0.75 4.58 4.97 2jwoA3 CYS 420 HB2 0.08 -0.10 -0.06 -0.04 2.97 2.85 2jwoA3 CYS 420 HB3 0.05 -0.13 -0.00 -0.04 2.97 2.84 2jwoA3 PRO 421 HA 0.02 0.18 0.50 -0.51 4.44 4.63 2jwoA3 PRO 421 HB2 0.01 0.06 0.08 -0.04 2.28 2.39 2jwoA3 PRO 421 HB3 0.01 0.05 0.11 -0.04 2.02 2.14 2jwoA3 PRO 421 HG2 0.01 0.06 0.00 -0.04 2.03 2.06 2jwoA3 PRO 421 HG3 -0.01 0.06 0.07 -0.04 2.03 2.11 2jwoA3 PRO 421 HD2 0.02 0.07 0.15 -0.04 3.68 3.88 2jwoA3 PRO 421 HD3 0.00 0.14 0.20 -0.04 3.65 3.95 2jwoA3 THR 422 H 0.04 -0.06 -0.49 -0.55 8.28 7.23 2jwoA3 THR 422 HA 0.04 0.22 0.61 -0.75 4.39 4.51 2jwoA3 THR 422 HB 0.02 0.09 -0.21 -0.04 4.32 4.19 2jwoA3 THR 422 HG23 0.03 -0.01 -0.13 -0.04 1.22 1.07 2jwoA3 CYS 423 H 0.07 0.19 -0.15 -0.55 8.50 8.07 2jwoA3 CYS 423 HA 0.09 0.14 0.55 -0.75 4.58 4.61 2jwoA3 CYS 423 HB2 0.13 -0.04 0.07 -0.04 2.97 3.08 2jwoA3 CYS 423 HB3 0.13 0.02 0.14 -0.04 2.97 3.22 2jwoA3 ASP 424 H 0.10 0.08 0.07 -0.55 8.40 8.11 2jwoA3 ASP 424 HA 0.09 0.22 0.60 -0.75 4.63 4.79 2jwoA3 ASP 424 HB2 0.07 -0.02 -0.06 -0.04 2.71 2.66 2jwoA3 ASP 424 HB3 0.07 -0.02 0.16 -0.04 2.70 2.87 2jwoA3 VAL 425 H 0.13 0.12 0.02 -0.55 8.24 7.96 2jwoA3 VAL 425 HA 0.16 0.05 0.49 -0.75 4.13 4.08 2jwoA3 VAL 425 HB -0.11 0.14 0.25 -0.04 2.12 2.36 2jwoA3 VAL 425 HG13 -0.57 -0.01 -0.08 -0.04 0.97 0.27 2jwoA3 VAL 425 HG23 -0.22 -0.04 0.05 -0.04 0.95 0.70 2jwoA3 ASP 426 H 0.24 0.26 0.17 -0.55 8.40 8.53 2jwoA3 ASP 426 HA 0.08 0.14 0.78 -0.75 4.63 4.88 2jwoA3 ASP 426 HB2 0.04 0.14 -0.08 -0.04 2.71 2.77 2jwoA3 ASP 426 HB3 -0.11 -0.14 -0.00 -0.04 2.70 2.41 2jwoA3 ILE 427 H -2.00 0.23 0.13 -0.55 8.25 6.06 2jwoA3 ILE 427 HA -0.06 0.07 0.33 -0.75 4.18 3.77 2jwoA3 ILE 427 HB -1.85 0.02 0.12 -0.04 1.89 0.14 2jwoA3 ILE 427 HG12 -0.13 0.02 -0.00 -0.04 1.49 1.34 2jwoA3 ILE 427 HG13 -0.08 0.07 -0.03 -0.04 1.21 1.13 2jwoA3 ILE 427 HG23 -0.63 -0.03 0.01 -0.04 0.93 0.24 2jwoA3 ILE 427 HD13 0.39 0.03 -0.04 -0.04 0.88 1.22 2jwoA3 ASN 428 H -0.32 0.01 -0.39 -0.55 8.53 7.28 2jwoA3 ASN 428 HA -0.09 0.07 0.35 -0.75 4.76 4.33 2jwoA3 ASN 428 HB2 -0.14 -0.08 0.07 -0.04 2.88 2.69 2jwoA3 ASN 428 HB3 -0.06 0.05 -0.07 -0.04 2.79 2.68 2jwoA3 ASN 428 HD21 -0.04 0.00 -0.02 -0.04 7.03 6.93 2jwoA3 ASN 428 HD22 -0.04 0.00 0.01 -0.04 7.74 7.68 2jwoA3 THR 429 H 0.01 0.39 -0.41 -0.55 8.28 7.72 2jwoA3 THR 429 HA 0.02 0.18 0.80 -0.75 4.39 4.63 2jwoA3 THR 429 HB 0.04 -0.03 0.14 -0.04 4.32 4.43 2jwoA3 THR 429 HG23 0.01 0.03 -0.19 -0.04 1.22 1.03 2jwoA3 TRP 430 H 0.19 0.15 0.06 -0.55 7.97 7.82 2jwoA3 TRP 430 HA 0.05 0.13 0.82 -0.75 4.62 4.86 2jwoA3 TRP 430 HB2 0.19 -0.09 -0.20 -0.04 3.23 3.09 2jwoA3 TRP 430 HB3 0.25 -0.07 -0.28 -0.04 3.23 3.09 2jwoA3 TRP 430 HD1 0.03 0.01 0.00 -0.04 7.22 7.22 2jwoA3 TRP 430 HE1 -0.01 -0.11 0.02 -0.04 10.20 10.05 2jwoA3 TRP 430 HE3 0.39 0.06 -0.54 -0.04 7.59 7.46 2jwoA3 TRP 430 HZ2 0.16 -0.19 -0.03 -0.04 7.44 7.33 2jwoA3 TRP 430 HZ3 0.16 -0.13 -0.44 -0.04 7.13 6.68 2jwoA3 TRP 430 HH2 0.10 0.08 -0.42 -0.04 7.19 6.92 2jwoA3 VAL 431 H -1.91 0.15 0.14 -0.55 8.24 6.07 2jwoA3 VAL 431 HA -0.17 0.16 0.59 -0.75 4.13 3.95 2jwoA3 VAL 431 HB -0.23 0.07 -0.01 -0.04 2.12 1.90 2jwoA3 VAL 431 HG13 -0.09 0.03 -0.32 -0.04 0.97 0.54 2jwoA3 VAL 431 HG23 -0.33 -0.01 -0.18 -0.04 0.95 0.38 2jwoA3 PRO 432 HA -0.05 -0.05 0.40 -0.51 4.44 4.23 2jwoA3 PRO 432 HB2 0.02 0.26 0.05 -0.04 2.28 2.58 2jwoA3 PRO 432 HB3 0.16 -0.32 0.12 -0.04 2.02 1.94 2jwoA3 PRO 432 HG2 -0.07 0.12 0.16 -0.04 2.03 2.20 2jwoA3 PRO 432 HG3 0.04 0.04 0.13 -0.04 2.03 2.20 2jwoA3 PRO 432 HD2 -0.14 0.18 0.18 -0.04 3.68 3.87 2jwoA3 PRO 432 HD3 0.04 0.10 0.18 -0.04 3.65 3.93 2jwoA3 PHE 433 H -0.27 0.07 0.26 -0.55 8.34 7.85 2jwoA3 PHE 433 HA -0.31 0.19 0.62 -0.75 4.62 4.36 2jwoA3 PHE 433 HB2 -0.59 0.03 0.13 -0.04 3.15 2.68 2jwoA3 PHE 433 HB3 -0.90 -0.08 0.01 -0.04 3.06 2.05 2jwoA3 PHE 433 HD2 -0.31 -0.02 -0.08 -0.04 7.28 6.83 2jwoA3 PHE 433 HE2 -0.12 0.01 -0.01 -0.04 7.38 7.22 2jwoA3 PHE 433 HZ -0.09 0.02 0.00 -0.04 7.32 7.21 2jwoA3 TYR 434 H -0.14 -0.08 0.03 -0.55 8.29 7.55 2jwoA3 TYR 434 HA 0.09 0.14 0.64 -0.75 4.56 4.67 2jwoA3 TYR 434 HB2 0.14 -0.05 0.05 -0.04 3.06 3.16 2jwoA3 TYR 434 HB3 0.12 -0.01 0.16 -0.04 2.98 3.21 2jwoA3 TYR 434 HD2 0.23 0.07 0.04 -0.04 7.15 7.45 2jwoA3 TYR 434 HE2 0.31 -0.06 0.05 -0.04 6.85 7.11 2jwoA3 SER 435 H 0.18 0.07 0.18 -0.55 8.46 8.34 2jwoA3 SER 435 HA 0.05 0.24 0.65 -0.75 4.49 4.67 2jwoA3 SER 435 HB2 0.07 -0.02 0.06 -0.04 3.95 4.01 2jwoA3 SER 435 HB3 0.04 0.06 0.08 -0.04 3.93 4.07 2jwoA3 THR 436 H 0.15 -0.12 0.04 -0.55 8.28 7.80 2jwoA3 THR 436 HA 0.07 0.19 0.64 -0.75 4.39 4.53 2jwoA3 THR 436 HB 0.06 0.07 0.01 -0.04 4.32 4.42 2jwoA3 THR 436 HG23 0.06 0.00 -0.01 -0.04 1.22 1.22 2jwoA3 GLU 437 H 0.20 -0.19 -0.19 -0.55 8.60 7.87 2jwoA3 GLU 437 HA 0.11 0.18 0.50 -0.75 4.29 4.33 2jwoA3 GLU 437 HB2 0.42 -0.20 0.03 -0.04 2.09 2.30 2jwoA3 GLU 437 HB3 0.32 0.16 0.04 -0.04 1.99 2.46 2jwoA3 GLU 437 HG2 0.10 -0.03 -0.14 -0.04 2.34 2.23 2jwoA3 GLU 437 HG3 0.08 0.12 -0.07 -0.04 2.34 2.44 2jwoA3 LEU 438 H 0.14 0.22 0.04 -0.55 8.37 8.22 2jwoA3 LEU 438 HA 0.16 0.05 0.54 -0.75 4.35 4.35 2jwoA3 LEU 438 HB2 0.09 0.13 -0.57 -0.04 1.64 1.24 2jwoA3 LEU 438 HB3 0.08 -0.01 -0.02 -0.04 1.64 1.65 2jwoA3 LEU 438 HG 0.08 0.00 0.11 -0.04 1.64 1.79 2jwoA3 LEU 438 HD13 0.05 0.01 -0.05 -0.04 0.93 0.90 2jwoA3 LEU 438 HD23 0.08 -0.01 -0.14 -0.04 0.89 0.78 2jwoA3 ASN 439 H 0.26 0.16 0.10 -0.55 8.53 8.51 2jwoA3 ASN 439 HA 0.45 0.02 0.28 -0.75 4.76 4.74 2jwoA3 ASN 439 HB2 0.14 -0.05 -0.38 -0.04 2.88 2.55 2jwoA3 ASN 439 HB3 0.15 0.11 0.15 -0.04 2.79 3.15 2jwoA3 ASN 439 HD21 0.11 0.02 0.03 -0.04 7.03 7.16 2jwoA3 ASN 439 HD22 0.11 -0.01 0.03 -0.04 7.74 7.83 2jwoA3 LYS 440 H 0.44 -0.00 -0.52 -0.55 8.42 7.78 2jwoA3 LYS 440 HA -0.97 0.07 0.44 -0.75 4.32 3.11 2jwoA3 LYS 440 HB2 -1.05 0.03 0.00 -0.04 1.87 0.81 2jwoA3 LYS 440 HB3 -0.32 0.21 -0.25 -0.04 1.79 1.40 2jwoA3 LYS 440 HG2 0.02 -0.23 -0.20 -0.04 1.46 1.01 2jwoA3 LYS 440 HG3 -0.14 -0.01 -0.16 -0.04 1.46 1.11 2jwoA3 LYS 440 HD2 -0.10 0.00 -0.05 -0.04 1.69 1.51 2jwoA3 LYS 440 HD3 -0.03 0.18 -0.04 -0.04 1.68 1.75 2jwoA3 LYS 440 HE2 0.04 -0.19 0.03 -0.04 2.99 2.83 2jwoA3 LYS 440 HE3 0.03 0.04 -0.01 -0.04 2.99 3.01 2jwoA3 PRO 441 HA 0.35 0.01 0.45 -0.51 4.44 4.75 2jwoA3 PRO 441 HB2 0.10 -0.07 -0.05 -0.04 2.28 2.22 2jwoA3 PRO 441 HB3 -0.66 0.02 0.07 -0.04 2.02 1.41 2jwoA3 PRO 441 HG2 -0.28 0.07 0.03 -0.04 2.03 1.81 2jwoA3 PRO 441 HG3 -1.12 0.08 -0.01 -0.04 2.03 0.94 2jwoA3 PRO 441 HD2 -1.99 0.17 0.14 -0.04 3.68 1.97 2jwoA3 PRO 441 HD3 -2.38 0.12 0.02 -0.04 3.65 1.37 2jwoA3 ALA 442 H 0.36 -0.00 0.14 -0.55 8.40 8.35 2jwoA3 ALA 442 HA 0.07 0.23 0.59 -0.75 4.34 4.48 2jwoA3 ALA 442 HB3 -0.38 -0.01 0.17 -0.04 1.41 1.15 2jwoA3 MET 443 H 0.29 0.38 -0.11 -0.55 8.47 8.49 2jwoA3 MET 443 HA 0.12 -0.04 0.01 -0.75 4.52 3.85 2jwoA3 MET 443 HB2 -0.16 0.03 0.00 -0.04 2.15 1.97 2jwoA3 MET 443 HB3 -0.14 0.08 -0.14 -0.04 2.03 1.79 2jwoA3 MET 443 HG2 0.07 0.07 -0.21 -0.04 2.63 2.51 2jwoA3 MET 443 HG3 0.10 -0.08 -0.26 -0.04 2.56 2.29 2jwoA3 MET 443 HE3 -0.40 0.03 -0.18 -0.04 2.10 1.50 2jwoA3 ILE 444 H 0.08 0.43 0.32 -0.55 8.25 8.53 2jwoA3 ILE 444 HA -0.18 0.19 0.80 -0.75 4.18 4.24 2jwoA3 ILE 444 HB -1.05 0.03 -0.06 -0.04 1.89 0.77 2jwoA3 ILE 444 HG12 -0.05 0.03 -0.18 -0.04 1.49 1.25 2jwoA3 ILE 444 HG13 -0.20 -0.15 0.13 -0.04 1.21 0.95 2jwoA3 ILE 444 HG23 -0.21 0.04 -0.28 -0.04 0.93 0.44 2jwoA3 ILE 444 HD13 0.02 -0.04 -0.17 -0.04 0.88 0.65 2jwoA3 TYR 445 H -0.68 0.19 0.10 -0.55 8.29 7.35 2jwoA3 TYR 445 HA -1.08 0.39 0.94 -0.75 4.56 4.06 2jwoA3 TYR 445 HB2 -1.62 -0.06 -0.03 -0.04 3.06 1.31 2jwoA3 TYR 445 HB3 -0.65 0.01 0.12 -0.04 2.98 2.42 2jwoA3 TYR 445 HD2 -1.23 -0.02 -0.22 -0.04 7.15 5.64 2jwoA3 TYR 445 HE2 -0.21 -0.01 -0.04 -0.04 6.85 6.55 2jwoA3 CYS 446 H -0.87 0.42 0.26 -0.55 8.50 7.77 2jwoA3 CYS 446 HA -0.07 0.14 0.28 -0.75 4.58 4.17 2jwoA3 CYS 446 HB2 -0.43 0.05 0.08 -0.04 2.97 2.62 2jwoA3 CYS 446 HB3 -0.10 -0.22 0.19 -0.04 2.97 2.80 2jwoA3 SER 447 H -0.16 0.17 0.23 -0.55 8.46 8.15 2jwoA3 SER 447 HA -0.04 0.24 0.69 -0.75 4.49 4.63 2jwoA3 SER 447 HB2 -0.66 0.24 -0.09 -0.04 3.95 3.40 2jwoA3 SER 447 HB3 -0.36 -0.08 0.15 -0.04 3.93 3.60 2jwoA3 HIS 448 H 0.12 0.02 -0.34 -0.55 8.41 7.67 2jwoA3 HIS 448 HA 0.12 0.20 0.84 -0.75 4.63 5.03 2jwoA3 HIS 448 HB2 0.26 -0.01 0.01 -0.04 3.26 3.49 2jwoA3 HIS 448 HB3 -0.22 -0.08 0.11 -0.04 3.20 2.96 2jwoA3 HIS 448 HD2 0.05 0.05 0.09 -0.04 6.97 7.11 2jwoA3 HIS 448 HE1 -0.09 0.02 0.00 -0.04 7.75 7.65 2jwoA3 GLY 449 H -0.03 0.20 0.07 -0.55 8.43 8.12 2jwoA3 GLY 449 HA2 -0.12 0.05 0.34 -0.51 4.01 3.76 2jwoA3 GLY 449 HA3 -0.26 -0.03 0.43 -0.51 4.01 3.65 2jwoA3 ASP 450 H -0.12 0.08 0.27 -0.55 8.40 8.08 2jwoA3 ASP 450 HA -0.00 0.14 0.66 -0.75 4.63 4.67 2jwoA3 ASP 450 HB2 0.00 0.05 0.07 -0.04 2.71 2.80 2jwoA3 ASP 450 HB3 -0.04 -0.06 0.06 -0.04 2.70 2.62 2jwoA3 GLY 451 H -0.08 0.13 0.00 -0.55 8.43 7.94 2jwoA3 GLY 451 HA2 -0.16 -0.25 0.25 -0.51 4.01 3.33 2jwoA3 GLY 451 HA3 -0.34 0.35 0.51 -0.51 4.01 4.02 2jwoA3 HIS 452 H -0.42 -0.02 0.22 -0.55 8.41 7.64 2jwoA3 HIS 452 HA -0.39 0.27 0.88 -0.75 4.63 4.63 2jwoA3 HIS 452 HB2 -0.10 0.03 0.11 -0.04 3.26 3.27 2jwoA3 HIS 452 HB3 -0.13 0.04 -0.08 -0.04 3.20 2.98 2jwoA3 HIS 452 HD2 -0.03 0.17 -0.09 -0.04 6.97 6.97 2jwoA3 HIS 452 HE1 0.38 -0.11 -0.01 -0.04 7.75 7.97 2jwoA3 TRP 453 H 0.08 0.15 0.16 -0.55 7.97 7.80 2jwoA3 TRP 453 HA -0.29 0.42 0.87 -0.75 4.62 4.86 2jwoA3 TRP 453 HB2 -0.15 -0.03 0.11 -0.04 3.23 3.12 2jwoA3 TRP 453 HB3 -0.24 -0.05 -0.10 -0.04 3.23 2.81 2jwoA3 TRP 453 HD1 -0.05 -0.04 -0.06 -0.04 7.22 7.04 2jwoA3 TRP 453 HE1 -0.03 0.03 -0.07 -0.04 10.20 10.08 2jwoA3 TRP 453 HE3 -0.23 -0.14 -0.25 -0.04 7.59 6.93 2jwoA3 TRP 453 HZ2 -0.15 0.02 -0.08 -0.04 7.44 7.18 2jwoA3 TRP 453 HZ3 -0.17 0.29 -0.68 -0.04 7.13 6.53 2jwoA3 TRP 453 HH2 -0.13 0.02 -0.11 -0.04 7.19 6.94 2jwoA3 VAL 454 H -0.05 0.56 0.36 -0.55 8.24 8.56 2jwoA3 VAL 454 HA -0.22 0.04 0.77 -0.75 4.13 3.96 2jwoA3 VAL 454 HB -0.03 -0.07 0.05 -0.04 2.12 2.04 2jwoA3 VAL 454 HG13 0.00 0.02 -0.19 -0.04 0.97 0.76 2jwoA3 VAL 454 HG23 -0.22 0.04 -0.05 -0.04 0.95 0.68 2jwoA3 HIS 455 H -0.60 0.05 0.14 -0.55 8.41 7.45 2jwoA3 HIS 455 HA 0.10 0.07 0.15 -0.75 4.63 4.19 2jwoA3 HIS 455 HB2 0.11 -0.05 0.01 -0.04 3.26 3.29 2jwoA3 HIS 455 HB3 0.14 -0.09 0.06 -0.04 3.20 3.27 2jwoA3 HIS 455 HD2 -0.06 -0.00 -0.04 -0.04 6.97 6.82 2jwoA3 HIS 455 HE1 0.05 0.30 0.07 -0.04 7.75 8.13 2jwoA3 ALA 456 H 0.27 0.02 0.04 -0.55 8.40 8.19 2jwoA3 ALA 456 HA 0.16 0.26 0.64 -0.75 4.34 4.64 2jwoA3 ALA 456 HB3 0.13 0.10 0.09 -0.04 1.41 1.70 2jwoA3 GLN 457 H 0.42 0.06 0.10 -0.55 8.47 8.51 2jwoA3 GLN 457 HA 0.17 0.15 0.35 -0.75 4.36 4.28 2jwoA3 GLN 457 HB2 -0.04 0.11 0.05 -0.04 2.15 2.23 2jwoA3 GLN 457 HB3 0.24 0.01 0.11 -0.04 2.02 2.34 2jwoA3 GLN 457 HG2 0.42 -0.17 0.10 -0.04 2.40 2.70 2jwoA3 GLN 457 HG3 0.20 0.06 -0.15 -0.04 2.39 2.46 2jwoA3 GLN 457 HE21 0.15 0.00 -0.07 -0.04 6.97 7.01 2jwoA3 GLN 457 HE22 0.01 0.07 0.01 -0.04 7.69 7.73 2jwoA3 CYS 458 H 0.23 -0.04 -0.64 -0.55 8.50 7.50 2jwoA3 CYS 458 HA 0.11 0.10 0.32 -0.75 4.58 4.35 2jwoA3 CYS 458 HB2 0.23 0.03 -0.18 -0.04 2.97 3.01 2jwoA3 CYS 458 HB3 0.16 0.03 -0.08 -0.04 2.97 3.04 2jwoA3 MET 459 H 0.13 0.43 -0.60 -0.55 8.47 7.89 2jwoA3 MET 459 HA 0.06 0.10 0.58 -0.75 4.52 4.52 2jwoA3 MET 459 HB2 0.11 0.12 0.02 -0.04 2.15 2.36 2jwoA3 MET 459 HB3 0.07 -0.05 0.07 -0.04 2.03 2.09 2jwoA3 MET 459 HG2 0.12 0.02 -0.12 -0.04 2.63 2.60 2jwoA3 MET 459 HG3 0.10 0.02 -0.00 -0.04 2.56 2.64 2jwoA3 MET 459 HE3 0.07 0.02 -0.09 -0.04 2.10 2.06 2jwoA3 ASP 460 H 0.07 0.34 -0.63 -0.55 8.40 7.63 2jwoA3 ASP 460 HA 0.04 0.03 0.29 -0.75 4.63 4.23 2jwoA3 ASP 460 HB2 0.03 -0.03 -0.63 -0.04 2.71 2.05 2jwoA3 ASP 460 HB3 0.03 -0.01 0.23 -0.04 2.70 2.90 2jwoA3 LEU 461 H 0.10 0.06 -0.20 -0.55 8.37 7.78 2jwoA3 LEU 461 HA 0.06 0.18 0.68 -0.75 4.35 4.51 2jwoA3 LEU 461 HB2 0.14 0.08 -0.19 -0.04 1.64 1.63 2jwoA3 LEU 461 HB3 0.13 -0.02 -0.14 -0.04 1.64 1.57 2jwoA3 LEU 461 HG 0.07 0.17 -0.23 -0.04 1.64 1.60 2jwoA3 LEU 461 HD13 0.17 0.04 -0.05 -0.04 0.93 1.05 2jwoA3 LEU 461 HD23 0.04 -0.03 -0.03 -0.04 0.89 0.82 2jwoA3 GLU 462 H 0.07 0.12 0.13 -0.55 8.60 8.37 2jwoA3 GLU 462 HA 0.12 0.24 0.77 -0.75 4.29 4.67 2jwoA3 GLU 462 HB2 0.05 0.09 0.12 -0.04 2.09 2.31 2jwoA3 GLU 462 HB3 0.07 -0.22 0.03 -0.04 1.99 1.83 2jwoA3 GLU 462 HG2 0.08 0.10 0.04 -0.04 2.34 2.52 2jwoA3 GLU 462 HG3 0.05 0.10 0.00 -0.04 2.34 2.45 2jwoA3 GLU 463 H 0.15 0.23 0.15 -0.55 8.60 8.58 2jwoA3 GLU 463 HA 0.24 0.08 0.37 -0.75 4.29 4.22 2jwoA3 GLU 463 HB2 0.18 0.08 0.15 -0.04 2.09 2.46 2jwoA3 GLU 463 HB3 0.11 -0.01 0.14 -0.04 1.99 2.19 2jwoA3 GLU 463 HG2 0.11 0.07 0.03 -0.04 2.34 2.51 2jwoA3 GLU 463 HG3 0.13 0.01 -0.13 -0.04 2.34 2.31 2jwoA3 ARG 464 H 0.09 0.08 -0.14 -0.55 8.46 7.94 2jwoA3 ARG 464 HA 0.08 0.12 0.40 -0.75 4.34 4.18 2jwoA3 ARG 464 HB2 0.06 -0.08 0.12 -0.04 1.90 1.96 2jwoA3 ARG 464 HB3 0.06 0.09 0.00 -0.04 1.80 1.91 2jwoA3 ARG 464 HG2 0.06 -0.06 0.05 -0.04 1.67 1.68 2jwoA3 ARG 464 HG3 0.05 0.06 0.04 -0.04 1.67 1.78 2jwoA3 ARG 464 HD2 0.06 0.02 0.02 -0.04 3.22 3.27 2jwoA3 ARG 464 HD3 0.05 0.01 0.01 -0.04 3.22 3.26 2jwoA3 THR 465 H 0.06 0.06 -0.14 -0.55 8.28 7.71 2jwoA3 THR 465 HA 0.00 0.05 0.33 -0.75 4.39 4.03 2jwoA3 THR 465 HB 0.05 0.05 0.09 -0.04 4.32 4.46 2jwoA3 THR 465 HG23 -0.07 0.03 -0.01 -0.04 1.22 1.12 2jwoA3 LEU 466 H 0.10 0.31 -0.51 -0.55 8.37 7.72 2jwoA3 LEU 466 HA 0.15 0.05 0.35 -0.75 4.35 4.14 2jwoA3 LEU 466 HB2 0.13 0.03 0.06 -0.04 1.64 1.82 2jwoA3 LEU 466 HB3 0.09 0.10 0.09 -0.04 1.64 1.88 2jwoA3 LEU 466 HG 0.10 0.03 0.02 -0.04 1.64 1.75 2jwoA3 LEU 466 HD13 -0.18 -0.04 -0.00 -0.04 0.93 0.66 2jwoA3 LEU 466 HD23 0.01 0.01 -0.08 -0.04 0.89 0.79 2jwoA3 ILE 467 H 0.10 0.43 -0.10 -0.55 8.25 8.13 2jwoA3 ILE 467 HA 0.07 0.03 0.42 -0.75 4.18 3.95 2jwoA3 ILE 467 HB 0.08 0.07 0.27 -0.04 1.89 2.27 2jwoA3 ILE 467 HG12 0.05 0.02 0.00 -0.04 1.49 1.52 2jwoA3 ILE 467 HG13 0.06 -0.02 0.05 -0.04 1.21 1.26 2jwoA3 ILE 467 HG23 0.07 -0.01 -0.08 -0.04 0.93 0.87 2jwoA3 ILE 467 HD13 0.06 -0.02 -0.00 -0.04 0.88 0.87 2jwoA3 HIS 468 H 0.17 0.57 -0.03 -0.55 8.41 8.58 2jwoA3 HIS 468 HA 0.02 0.03 0.36 -0.75 4.63 4.28 2jwoA3 HIS 468 HB2 0.01 -0.05 0.05 -0.04 3.26 3.23 2jwoA3 HIS 468 HB3 0.01 0.07 0.16 -0.04 3.20 3.40 2jwoA3 HIS 468 HD2 0.00 -0.03 -0.02 -0.04 6.97 6.88 2jwoA3 HIS 468 HE1 -0.01 -0.01 -0.08 -0.04 7.75 7.61 2jwoA3 LEU 469 H 0.19 0.71 -0.12 -0.55 8.37 8.60 2jwoA3 LEU 469 HA 0.17 -0.04 0.34 -0.75 4.35 4.07 2jwoA3 LEU 469 HB2 0.12 0.20 0.17 -0.04 1.64 2.09 2jwoA3 LEU 469 HB3 0.30 -0.01 0.00 -0.04 1.64 1.89 2jwoA3 LEU 469 HG -0.10 -0.05 -0.00 -0.04 1.64 1.45 2jwoA3 LEU 469 HD13 -0.69 -0.03 -0.06 -0.04 0.93 0.12 2jwoA3 LEU 469 HD23 -0.21 -0.01 -0.02 -0.04 0.89 0.61 2jwoA3 SER 470 H 0.11 0.28 -0.84 -0.55 8.46 7.46 2jwoA3 SER 470 HA 0.08 0.10 0.72 -0.75 4.49 4.63 2jwoA3 SER 470 HB2 0.07 -0.05 0.11 -0.04 3.95 4.03 2jwoA3 SER 470 HB3 0.06 0.11 0.26 -0.04 3.93 4.32 2jwoA3 GLU 471 H 0.03 0.48 -0.34 -0.55 8.60 8.22 2jwoA3 GLU 471 HA -0.01 0.09 0.68 -0.75 4.29 4.30 2jwoA3 GLU 471 HB2 -0.10 0.24 0.24 -0.04 2.09 2.43 2jwoA3 GLU 471 HB3 -0.09 -0.09 0.23 -0.04 1.99 2.00 2jwoA3 GLU 471 HG2 -0.06 -0.08 0.05 -0.04 2.34 2.21 2jwoA3 GLU 471 HG3 -0.02 0.01 0.06 -0.04 2.34 2.34 2jwoA3 GLY 472 H 0.02 0.33 -0.59 -0.55 8.43 7.64 2jwoA3 GLY 472 HA2 -0.00 0.03 0.25 -0.51 4.01 3.77 2jwoA3 GLY 472 HA3 -0.00 0.02 0.51 -0.51 4.01 4.02 2jwoA3 SER 473 H -0.00 0.12 0.04 -0.55 8.46 8.07 2jwoA3 SER 473 HA 0.01 0.27 0.90 -0.75 4.49 4.92 2jwoA3 SER 473 HB2 -0.02 -0.04 0.15 -0.04 3.95 4.00 2jwoA3 SER 473 HB3 -0.03 0.05 0.16 -0.04 3.93 4.07 2jwoA3 ASN 474 H 0.03 0.13 -0.16 -0.55 8.53 7.98 2jwoA3 ASN 474 HA -0.00 0.03 0.37 -0.75 4.76 4.41 2jwoA3 ASN 474 HB2 0.03 0.00 0.04 -0.04 2.88 2.91 2jwoA3 ASN 474 HB3 0.03 0.04 -0.06 -0.04 2.79 2.76 2jwoA3 ASN 474 HD21 -0.02 -0.00 -0.15 -0.04 7.03 6.82 2jwoA3 ASN 474 HD22 -0.00 0.01 -0.06 -0.04 7.74 7.65 2jwoA3 LYS 475 H -0.03 0.07 0.09 -0.55 8.42 8.00 2jwoA3 LYS 475 HA -0.12 0.14 0.41 -0.75 4.32 3.99 2jwoA3 LYS 475 HB2 -0.28 0.05 0.13 -0.04 1.87 1.72 2jwoA3 LYS 475 HB3 -0.08 0.00 0.15 -0.04 1.79 1.83 2jwoA3 LYS 475 HG2 -0.01 -0.03 0.11 -0.04 1.46 1.50 2jwoA3 LYS 475 HG3 -0.04 -0.03 0.08 -0.04 1.46 1.42 2jwoA3 LYS 475 HD2 0.20 -0.02 0.05 -0.04 1.69 1.88 2jwoA3 LYS 475 HD3 0.09 0.04 0.05 -0.04 1.68 1.83 2jwoA3 LYS 475 HE2 0.15 0.01 0.03 -0.04 2.99 3.14 2jwoA3 LYS 475 HE3 0.05 -0.00 0.05 -0.04 2.99 3.04 2jwoA3 TYR 476 H 0.03 0.56 0.26 -0.55 8.29 8.59 2jwoA3 TYR 476 HA -0.06 -0.07 0.32 -0.75 4.56 4.00 2jwoA3 TYR 476 HB2 -0.08 0.10 0.13 -0.04 3.06 3.17 2jwoA3 TYR 476 HB3 -0.13 0.20 0.11 -0.04 2.98 3.12 2jwoA3 TYR 476 HD2 -0.04 0.06 -0.24 -0.04 7.15 6.89 2jwoA3 TYR 476 HE2 0.00 0.01 -0.05 -0.04 6.85 6.77 2jwoA3 TYR 477 H -0.07 0.13 0.20 -0.55 8.29 7.99 2jwoA3 TYR 477 HA 0.10 -0.08 0.89 -0.75 4.56 4.73 2jwoA3 TYR 477 HB2 -0.04 0.01 0.10 -0.04 3.06 3.09 2jwoA3 TYR 477 HB3 0.02 0.05 -0.09 -0.04 2.98 2.91 2jwoA3 TYR 477 HD2 0.02 -0.14 0.03 -0.04 7.15 7.02 2jwoA3 TYR 477 HE2 0.01 -0.08 -0.14 -0.04 6.85 6.60 2jwoA3 CYS 478 H 0.38 0.04 0.01 -0.55 8.50 8.39 2jwoA3 CYS 478 HA 0.16 0.28 0.64 -0.75 4.58 4.91 2jwoA3 CYS 478 HB2 0.09 0.05 0.10 -0.04 2.97 3.17 2jwoA3 CYS 478 HB3 0.16 0.03 0.01 -0.04 2.97 3.13 2jwoA3 ASN 479 H 0.05 0.16 0.12 -0.55 8.53 8.31 2jwoA3 ASN 479 HA 0.01 0.22 0.59 -0.75 4.76 4.83 2jwoA3 ASN 479 HB2 0.04 0.06 0.10 -0.04 2.88 3.04 2jwoA3 ASN 479 HB3 0.01 -0.06 0.12 -0.04 2.79 2.82 2jwoA3 ASN 479 HD21 0.01 0.10 0.03 -0.04 7.03 7.13 2jwoA3 ASN 479 HD22 0.00 0.01 -0.02 -0.04 7.74 7.69 2jwoA3 GLU 480 H -0.12 0.08 0.03 -0.55 8.60 8.05 2jwoA3 GLU 480 HA -0.15 0.17 0.46 -0.75 4.29 4.02 2jwoA3 GLU 480 HB2 -0.20 -0.03 0.12 -0.04 2.09 1.94 2jwoA3 GLU 480 HB3 -0.77 0.02 -0.00 -0.04 1.99 1.19 2jwoA3 GLU 480 HG2 -0.20 0.03 0.11 -0.04 2.34 2.23 2jwoA3 GLU 480 HG3 -0.12 0.04 0.09 -0.04 2.34 2.31 2jwoA3 HIS 481 H -0.08 0.05 -0.93 -0.55 8.41 6.90 2jwoA3 HIS 481 HA -0.20 0.21 0.71 -0.75 4.63 4.61 2jwoA3 HIS 481 HB2 0.12 -0.18 -0.05 -0.04 3.26 3.12 2jwoA3 HIS 481 HB3 -0.21 0.05 0.11 -0.04 3.20 3.11 2jwoA3 HIS 481 HD2 0.05 0.13 0.02 -0.04 6.97 7.13 2jwoA3 HIS 481 HE1 -0.23 0.03 -0.05 -0.04 7.75 7.46 2jwoA3 VAL 482 H -0.08 0.25 -0.23 -0.55 8.24 7.63 2jwoA3 VAL 482 HA -0.21 0.10 0.55 -0.75 4.13 3.82 2jwoA3 VAL 482 HB -0.02 0.27 0.18 -0.04 2.12 2.51 2jwoA3 VAL 482 HG13 -0.06 -0.04 -0.01 -0.04 0.97 0.82 2jwoA3 VAL 482 HG23 -0.05 -0.01 0.01 -0.04 0.95 0.86 2jwoA3 GLN 483 H -0.12 0.05 -0.25 -0.55 8.47 7.60 2jwoA3 GLN 483 HA -0.14 0.16 0.44 -0.75 4.36 4.07 2jwoA3 GLN 483 HB2 -0.08 0.11 -0.33 -0.04 2.15 1.81 2jwoA3 GLN 483 HB3 -0.06 -0.01 0.04 -0.04 2.02 1.95 2jwoA3 GLN 483 HG2 -0.06 -0.08 0.05 -0.04 2.40 2.27 2jwoA3 GLN 483 HG3 -0.06 0.04 0.05 -0.04 2.39 2.38 2jwoA3 GLN 483 HE21 -0.04 -0.01 0.05 -0.04 6.97 6.93 2jwoA3 GLN 483 HE22 -0.03 0.01 0.02 -0.04 7.69 7.64 2jwoA3 ILE 484 H -0.16 0.17 -0.19 -0.55 8.25 7.52 2jwoA3 ILE 484 HA -0.04 0.11 0.40 -0.75 4.18 3.89 2jwoA3 ILE 484 HB -0.04 0.02 0.11 -0.04 1.89 1.94 2jwoA3 ILE 484 HG12 0.00 0.00 0.10 -0.04 1.49 1.55 2jwoA3 ILE 484 HG13 0.01 0.03 0.05 -0.04 1.21 1.26 2jwoA3 ILE 484 HG23 -0.13 -0.01 0.05 -0.04 0.93 0.79 2jwoA3 ILE 484 HD13 0.10 -0.01 0.05 -0.04 0.88 0.98 2jwoA3 ALA 485 H -0.04 0.71 0.07 -0.55 8.40 8.59 2jwoA3 ALA 485 HA -0.03 0.16 0.78 -0.75 4.34 4.50 2jwoA3 ALA 485 HB3 -0.04 -0.01 -0.01 -0.04 1.41 1.32 2jwoA3 ARG 486 H -0.02 0.06 0.11 -0.55 8.46 8.06 2jwoA3 ARG 486 HA -0.01 0.01 0.36 -0.75 4.34 3.94 2jwoA3 ARG 486 HB2 -0.01 0.00 0.16 -0.04 1.90 2.01 2jwoA3 ARG 486 HB3 -0.01 0.02 0.03 -0.04 1.80 1.79 2jwoA3 ARG 486 HG2 -0.01 -0.08 0.05 -0.04 1.67 1.58 2jwoA3 ARG 486 HG3 -0.01 0.02 0.06 -0.04 1.67 1.70 2jwoA3 ARG 486 HD2 -0.01 0.01 -0.00 -0.04 3.22 3.18 2jwoA3 ARG 486 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.13 2jwoA3 ALA 487 H -0.01 0.09 0.10 -0.55 8.40 8.03 2jwoA3 ALA 487 HA -0.01 0.26 0.70 -0.75 4.34 4.53 2jwoA3 ALA 487 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42