============================================================================= 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 59.675 -16.328 -6.514 -99.200 -91.000 TYR 10 0.840 61.522 -7.571 0.196 -99.200 -91.000 TRP 11 1.040 65.364 -10.013 -5.338 -99.200 -91.000 TRP6 11 1.020 67.178 -8.828 -4.321 -99.200 -91.000 TRP 25 1.040 70.309 -4.706 -2.068 -99.200 -91.000 TRP6 25 1.020 69.815 -6.149 -0.245 -99.200 -91.000 PHE 28 1.000 75.381 -1.085 3.355 -99.200 -91.000 TYR 29 0.840 68.550 -1.973 4.774 -99.200 -91.000 TYR 40 0.840 52.107 1.135 3.299 -99.200 -91.000 HIS 43 0.900 51.115 8.509 -4.693 -99.200 -91.000 HIS 47 0.900 54.986 2.709 -3.966 -99.200 -91.000 TRP 48 1.040 54.984 -2.310 1.676 -99.200 -91.000 TRP6 48 1.020 56.274 -2.938 3.596 -99.200 -91.000 HIS 50 0.900 64.054 -2.008 -3.547 -99.200 -91.000 HIS 63 0.900 62.359 8.964 13.307 -99.200 -91.000 TYR 71 0.840 60.184 8.088 4.022 -99.200 -91.000 TYR 72 0.840 53.534 11.727 1.771 -99.200 -91.000 HIS 76 0.900 54.920 7.379 -5.679 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jwoA20 GLY 406 HA2 0.00 -0.09 0.17 -0.51 4.01 3.58 2jwoA20 GLY 406 HA3 0.00 -0.02 0.13 -0.51 4.01 3.62 2jwoA20 PRO 407 HA -0.00 0.01 0.49 -0.51 4.44 4.43 2jwoA20 PRO 407 HB2 -0.00 0.00 -0.02 -0.04 2.28 2.22 2jwoA20 PRO 407 HB3 -0.00 -0.02 0.09 -0.04 2.02 2.06 2jwoA20 PRO 407 HG2 0.00 0.03 0.07 -0.04 2.03 2.09 2jwoA20 PRO 407 HG3 0.00 -0.00 0.07 -0.04 2.03 2.06 2jwoA20 PRO 407 HD2 0.00 0.10 0.16 -0.04 3.68 3.90 2jwoA20 PRO 407 HD3 0.00 0.08 0.14 -0.04 3.65 3.83 2jwoA20 LEU 408 H -0.01 0.01 0.16 -0.55 8.37 7.99 2jwoA20 LEU 408 HA -0.02 -0.03 0.31 -0.75 4.35 3.86 2jwoA20 LEU 408 HB2 -0.00 -0.09 -0.47 -0.04 1.64 1.03 2jwoA20 LEU 408 HB3 -0.01 0.09 0.11 -0.04 1.64 1.80 2jwoA20 LEU 408 HG -0.02 0.01 0.11 -0.04 1.64 1.69 2jwoA20 LEU 408 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.88 2jwoA20 LEU 408 HD23 -0.00 0.02 0.03 -0.04 0.89 0.89 2jwoA20 GLY 409 H -0.04 0.16 0.17 -0.55 8.43 8.18 2jwoA20 GLY 409 HA2 -0.02 0.04 0.25 -0.51 4.01 3.77 2jwoA20 GLY 409 HA3 -0.03 0.14 0.59 -0.51 4.01 4.20 2jwoA20 SER 410 H -0.05 0.15 0.13 -0.55 8.46 8.14 2jwoA20 SER 410 HA -0.23 0.18 0.87 -0.75 4.49 4.56 2jwoA20 SER 410 HB2 -0.08 -0.02 0.01 -0.04 3.95 3.82 2jwoA20 SER 410 HB3 -0.03 -0.04 0.09 -0.04 3.93 3.91 2jwoA20 PRO 411 HA -0.10 0.07 0.41 -0.51 4.44 4.31 2jwoA20 PRO 411 HB2 -0.15 0.11 -0.04 -0.04 2.28 2.17 2jwoA20 PRO 411 HB3 -0.16 0.01 0.08 -0.04 2.02 1.91 2jwoA20 PRO 411 HG2 -0.39 0.04 0.01 -0.04 2.03 1.65 2jwoA20 PRO 411 HG3 -0.36 0.03 0.05 -0.04 2.03 1.72 2jwoA20 PRO 411 HD2 -0.45 0.08 0.22 -0.04 3.68 3.49 2jwoA20 PRO 411 HD3 -0.36 0.18 0.21 -0.04 3.65 3.64 2jwoA20 GLU 412 H -0.02 0.10 0.12 -0.55 8.60 8.26 2jwoA20 GLU 412 HA -0.04 0.14 0.67 -0.75 4.29 4.31 2jwoA20 GLU 412 HB2 0.09 -0.03 0.06 -0.04 2.09 2.17 2jwoA20 GLU 412 HB3 0.03 0.07 0.04 -0.04 1.99 2.09 2jwoA20 GLU 412 HG2 0.05 -0.00 0.09 -0.04 2.34 2.44 2jwoA20 GLU 412 HG3 0.15 0.02 -0.06 -0.04 2.34 2.41 2jwoA20 PHE 413 H -0.17 0.14 0.11 -0.55 8.34 7.86 2jwoA20 PHE 413 HA 0.08 -0.04 0.32 -0.75 4.62 4.23 2jwoA20 PHE 413 HB2 -0.00 0.12 -0.52 -0.04 3.15 2.71 2jwoA20 PHE 413 HB3 0.02 0.00 0.23 -0.04 3.06 3.27 2jwoA20 PHE 413 HD2 0.05 -0.01 -0.04 -0.04 7.28 7.24 2jwoA20 PHE 413 HE2 0.04 0.01 0.01 -0.04 7.38 7.40 2jwoA20 PHE 413 HZ 0.04 0.01 0.01 -0.04 7.32 7.34 2jwoA20 GLY 414 H -0.07 0.10 -0.32 -0.55 8.43 7.59 2jwoA20 GLY 414 HA2 -0.06 0.09 0.54 -0.51 4.01 4.06 2jwoA20 GLY 414 HA3 -0.22 0.11 0.16 -0.51 4.01 3.55 2jwoA20 TYR 415 H -0.05 0.06 -0.07 -0.55 8.29 7.68 2jwoA20 TYR 415 HA -0.25 0.12 0.49 -0.75 4.56 4.17 2jwoA20 TYR 415 HB2 -0.61 -0.12 -0.29 -0.04 3.06 2.00 2jwoA20 TYR 415 HB3 -1.23 -0.02 -0.05 -0.04 2.98 1.64 2jwoA20 TYR 415 HD2 -0.27 -0.14 0.01 -0.04 7.15 6.71 2jwoA20 TYR 415 HE2 -0.11 -0.17 0.03 -0.04 6.85 6.56 2jwoA20 TRP 416 H -0.15 0.06 0.06 -0.55 7.97 7.40 2jwoA20 TRP 416 HA -0.01 0.22 0.55 -0.75 4.62 4.63 2jwoA20 TRP 416 HB2 0.04 -0.01 0.21 -0.04 3.23 3.43 2jwoA20 TRP 416 HB3 0.01 0.05 0.26 -0.04 3.23 3.51 2jwoA20 TRP 416 HD1 -0.01 0.02 0.05 -0.04 7.22 7.24 2jwoA20 TRP 416 HE1 -0.08 0.09 0.03 -0.04 10.20 10.20 2jwoA20 TRP 416 HE3 -0.20 0.43 -0.25 -0.04 7.59 7.52 2jwoA20 TRP 416 HZ2 -0.09 0.20 -0.06 -0.04 7.44 7.45 2jwoA20 TRP 416 HZ3 -0.58 -0.02 -0.45 -0.04 7.13 6.05 2jwoA20 TRP 416 HH2 -0.11 0.03 -0.26 -0.04 7.19 6.81 2jwoA20 ILE 417 H 0.22 0.53 -0.32 -0.55 8.25 8.12 2jwoA20 ILE 417 HA 0.14 0.24 0.78 -0.75 4.18 4.59 2jwoA20 ILE 417 HB 0.06 -0.04 0.07 -0.04 1.89 1.94 2jwoA20 ILE 417 HG12 -0.03 -0.01 -0.23 -0.04 1.49 1.17 2jwoA20 ILE 417 HG13 0.04 -0.04 -0.26 -0.04 1.21 0.91 2jwoA20 ILE 417 HG23 0.06 -0.01 -0.31 -0.04 0.93 0.63 2jwoA20 ILE 417 HD13 -0.02 0.03 -0.22 -0.04 0.88 0.63 2jwoA20 THR 418 H 0.08 0.21 0.05 -0.55 8.28 8.07 2jwoA20 THR 418 HA 0.14 0.05 0.85 -0.75 4.39 4.67 2jwoA20 THR 418 HB 0.06 0.23 0.19 -0.04 4.32 4.75 2jwoA20 THR 418 HG23 0.07 -0.03 -0.01 -0.04 1.22 1.22 2jwoA20 CYS 419 H 0.14 0.16 0.08 -0.55 8.50 8.34 2jwoA20 CYS 419 HA -0.03 0.20 0.45 -0.75 4.58 4.45 2jwoA20 CYS 419 HB2 -0.18 -0.10 0.27 -0.04 2.97 2.92 2jwoA20 CYS 419 HB3 -0.30 -0.01 0.20 -0.04 2.97 2.82 2jwoA20 CYS 420 H 0.07 -0.07 -0.46 -0.55 8.50 7.50 2jwoA20 CYS 420 HA -0.00 0.19 0.78 -0.75 4.58 4.79 2jwoA20 CYS 420 HB2 0.06 -0.08 -0.15 -0.04 2.97 2.76 2jwoA20 CYS 420 HB3 0.03 -0.13 -0.04 -0.04 2.97 2.78 2jwoA20 PRO 421 HA -0.00 0.17 0.49 -0.51 4.44 4.59 2jwoA20 PRO 421 HB2 -0.01 0.07 0.06 -0.04 2.28 2.36 2jwoA20 PRO 421 HB3 -0.03 0.04 0.10 -0.04 2.02 2.09 2jwoA20 PRO 421 HG2 -0.02 0.08 0.01 -0.04 2.03 2.06 2jwoA20 PRO 421 HG3 -0.05 0.04 0.07 -0.04 2.03 2.05 2jwoA20 PRO 421 HD2 -0.01 0.09 0.16 -0.04 3.68 3.88 2jwoA20 PRO 421 HD3 -0.07 0.07 0.20 -0.04 3.65 3.80 2jwoA20 THR 422 H 0.02 -0.02 -0.47 -0.55 8.28 7.26 2jwoA20 THR 422 HA 0.03 0.22 0.60 -0.75 4.39 4.48 2jwoA20 THR 422 HB 0.01 0.09 -0.21 -0.04 4.32 4.18 2jwoA20 THR 422 HG23 0.02 -0.03 -0.04 -0.04 1.22 1.13 2jwoA20 CYS 423 H 0.06 0.24 -0.12 -0.55 8.50 8.13 2jwoA20 CYS 423 HA 0.08 0.19 0.77 -0.75 4.58 4.86 2jwoA20 CYS 423 HB2 0.10 -0.01 0.02 -0.04 2.97 3.04 2jwoA20 CYS 423 HB3 0.11 -0.01 0.18 -0.04 2.97 3.20 2jwoA20 ASP 424 H 0.09 0.12 0.06 -0.55 8.40 8.13 2jwoA20 ASP 424 HA 0.09 0.25 0.67 -0.75 4.63 4.88 2jwoA20 ASP 424 HB2 0.05 0.01 0.11 -0.04 2.71 2.84 2jwoA20 ASP 424 HB3 0.05 0.08 -0.22 -0.04 2.70 2.58 2jwoA20 VAL 425 H 0.12 0.11 -0.04 -0.55 8.24 7.88 2jwoA20 VAL 425 HA 0.09 0.03 0.44 -0.75 4.13 3.95 2jwoA20 VAL 425 HB -0.06 0.12 0.24 -0.04 2.12 2.38 2jwoA20 VAL 425 HG13 -0.76 -0.01 -0.07 -0.04 0.97 0.08 2jwoA20 VAL 425 HG23 -0.31 -0.03 0.05 -0.04 0.95 0.61 2jwoA20 ASP 426 H 0.18 0.26 0.23 -0.55 8.40 8.52 2jwoA20 ASP 426 HA 0.02 0.15 0.82 -0.75 4.63 4.87 2jwoA20 ASP 426 HB2 0.01 0.09 0.04 -0.04 2.71 2.81 2jwoA20 ASP 426 HB3 -0.15 -0.11 0.03 -0.04 2.70 2.43 2jwoA20 ILE 427 H -1.85 0.23 0.13 -0.55 8.25 6.20 2jwoA20 ILE 427 HA -0.01 0.07 0.35 -0.75 4.18 3.84 2jwoA20 ILE 427 HB -1.60 0.01 0.10 -0.04 1.89 0.36 2jwoA20 ILE 427 HG12 -0.12 0.02 -0.03 -0.04 1.49 1.32 2jwoA20 ILE 427 HG13 -0.01 0.08 0.09 -0.04 1.21 1.33 2jwoA20 ILE 427 HG23 -0.61 -0.04 0.01 -0.04 0.93 0.25 2jwoA20 ILE 427 HD13 0.36 0.01 -0.04 -0.04 0.88 1.17 2jwoA20 ASN 428 H -0.29 -0.00 -0.45 -0.55 8.53 7.25 2jwoA20 ASN 428 HA -0.09 0.06 0.34 -0.75 4.76 4.32 2jwoA20 ASN 428 HB2 -0.12 -0.03 0.07 -0.04 2.88 2.76 2jwoA20 ASN 428 HB3 -0.07 -0.00 -0.02 -0.04 2.79 2.66 2jwoA20 ASN 428 HD21 -0.06 -0.02 0.05 -0.04 7.03 6.96 2jwoA20 ASN 428 HD22 -0.03 0.01 0.03 -0.04 7.74 7.70 2jwoA20 THR 429 H 0.02 0.31 -0.47 -0.55 8.28 7.59 2jwoA20 THR 429 HA 0.01 0.18 0.72 -0.75 4.39 4.55 2jwoA20 THR 429 HB 0.03 -0.04 0.15 -0.04 4.32 4.42 2jwoA20 THR 429 HG23 -0.00 0.02 -0.12 -0.04 1.22 1.08 2jwoA20 TRP 430 H 0.19 0.17 0.02 -0.55 7.97 7.80 2jwoA20 TRP 430 HA -0.00 0.14 0.85 -0.75 4.62 4.86 2jwoA20 TRP 430 HB2 0.15 0.01 -0.16 -0.04 3.23 3.19 2jwoA20 TRP 430 HB3 0.24 -0.07 -0.23 -0.04 3.23 3.12 2jwoA20 TRP 430 HD1 -0.00 0.02 -0.01 -0.04 7.22 7.18 2jwoA20 TRP 430 HE1 -0.04 -0.11 0.00 -0.04 10.20 10.01 2jwoA20 TRP 430 HE3 0.38 0.06 -0.54 -0.04 7.59 7.44 2jwoA20 TRP 430 HZ2 0.12 -0.18 -0.02 -0.04 7.44 7.32 2jwoA20 TRP 430 HZ3 0.13 -0.08 -0.50 -0.04 7.13 6.63 2jwoA20 TRP 430 HH2 0.05 0.16 -0.60 -0.04 7.19 6.75 2jwoA20 VAL 431 H -1.88 0.16 0.14 -0.55 8.24 6.12 2jwoA20 VAL 431 HA -0.16 0.16 0.59 -0.75 4.13 3.97 2jwoA20 VAL 431 HB -0.21 0.07 -0.02 -0.04 2.12 1.93 2jwoA20 VAL 431 HG13 -0.10 0.03 -0.33 -0.04 0.97 0.52 2jwoA20 VAL 431 HG23 -0.39 -0.02 -0.16 -0.04 0.95 0.35 2jwoA20 PRO 432 HA -0.14 -0.03 0.41 -0.51 4.44 4.17 2jwoA20 PRO 432 HB2 0.01 0.28 0.14 -0.04 2.28 2.67 2jwoA20 PRO 432 HB3 0.15 -0.26 0.10 -0.04 2.02 1.97 2jwoA20 PRO 432 HG2 -0.05 0.12 0.18 -0.04 2.03 2.24 2jwoA20 PRO 432 HG3 0.05 -0.01 0.16 -0.04 2.03 2.19 2jwoA20 PRO 432 HD2 -0.11 0.17 0.18 -0.04 3.68 3.88 2jwoA20 PRO 432 HD3 0.05 0.11 0.17 -0.04 3.65 3.95 2jwoA20 PHE 433 H -0.46 0.09 0.28 -0.55 8.34 7.70 2jwoA20 PHE 433 HA -0.34 0.19 0.63 -0.75 4.62 4.35 2jwoA20 PHE 433 HB2 -0.70 0.03 0.13 -0.04 3.15 2.58 2jwoA20 PHE 433 HB3 -0.81 -0.08 -0.01 -0.04 3.06 2.12 2jwoA20 PHE 433 HD2 -0.29 -0.02 -0.10 -0.04 7.28 6.83 2jwoA20 PHE 433 HE2 -0.13 0.01 -0.01 -0.04 7.38 7.21 2jwoA20 PHE 433 HZ -0.10 0.01 0.00 -0.04 7.32 7.20 2jwoA20 TYR 434 H -0.32 -0.06 0.04 -0.55 8.29 7.39 2jwoA20 TYR 434 HA 0.03 0.10 0.62 -0.75 4.56 4.56 2jwoA20 TYR 434 HB2 0.10 0.04 -0.02 -0.04 3.06 3.14 2jwoA20 TYR 434 HB3 0.07 -0.00 0.10 -0.04 2.98 3.11 2jwoA20 TYR 434 HD2 0.18 0.10 0.01 -0.04 7.15 7.40 2jwoA20 TYR 434 HE2 0.30 -0.04 -0.00 -0.04 6.85 7.06 2jwoA20 SER 435 H 0.14 0.09 0.18 -0.55 8.46 8.32 2jwoA20 SER 435 HA 0.03 0.23 0.63 -0.75 4.49 4.63 2jwoA20 SER 435 HB2 0.03 -0.03 0.12 -0.04 3.95 4.02 2jwoA20 SER 435 HB3 0.04 0.02 0.03 -0.04 3.93 3.98 2jwoA20 THR 436 H 0.11 -0.03 -0.01 -0.55 8.28 7.80 2jwoA20 THR 436 HA 0.05 0.21 0.59 -0.75 4.39 4.49 2jwoA20 THR 436 HB 0.04 0.07 0.15 -0.04 4.32 4.54 2jwoA20 THR 436 HG23 0.04 0.02 -0.04 -0.04 1.22 1.19 2jwoA20 GLU 437 H 0.13 0.19 -0.83 -0.55 8.60 7.55 2jwoA20 GLU 437 HA 0.09 0.22 0.79 -0.75 4.29 4.63 2jwoA20 GLU 437 HB2 0.37 -0.14 -0.04 -0.04 2.09 2.24 2jwoA20 GLU 437 HB3 0.28 0.29 -0.04 -0.04 1.99 2.48 2jwoA20 GLU 437 HG2 0.11 0.03 -0.79 -0.04 2.34 1.64 2jwoA20 GLU 437 HG3 0.18 -0.17 -0.12 -0.04 2.34 2.19 2jwoA20 LEU 438 H 0.08 0.24 -0.01 -0.55 8.37 8.13 2jwoA20 LEU 438 HA 0.09 0.17 0.91 -0.75 4.35 4.77 2jwoA20 LEU 438 HB2 0.05 0.01 0.02 -0.04 1.64 1.68 2jwoA20 LEU 438 HB3 0.06 0.02 0.01 -0.04 1.64 1.69 2jwoA20 LEU 438 HG 0.04 0.01 -0.06 -0.04 1.64 1.59 2jwoA20 LEU 438 HD13 0.05 -0.01 0.02 -0.04 0.93 0.95 2jwoA20 LEU 438 HD23 0.05 0.03 -0.30 -0.04 0.89 0.63 2jwoA20 ASN 439 H 0.17 0.19 0.07 -0.55 8.53 8.42 2jwoA20 ASN 439 HA 0.37 -0.00 0.27 -0.75 4.76 4.64 2jwoA20 ASN 439 HB2 0.13 0.23 -0.23 -0.04 2.88 2.96 2jwoA20 ASN 439 HB3 0.20 -0.03 0.18 -0.04 2.79 3.10 2jwoA20 ASN 439 HD21 0.14 -0.00 0.04 -0.04 7.03 7.16 2jwoA20 ASN 439 HD22 0.08 0.02 0.02 -0.04 7.74 7.82 2jwoA20 LYS 440 H 0.41 0.05 -0.41 -0.55 8.42 7.92 2jwoA20 LYS 440 HA -0.62 0.06 0.41 -0.75 4.32 3.42 2jwoA20 LYS 440 HB2 -0.73 0.03 -0.05 -0.04 1.87 1.09 2jwoA20 LYS 440 HB3 -0.16 0.25 -0.26 -0.04 1.79 1.57 2jwoA20 LYS 440 HG2 0.04 -0.25 -0.37 -0.04 1.46 0.83 2jwoA20 LYS 440 HG3 -0.16 0.01 -0.23 -0.04 1.46 1.05 2jwoA20 LYS 440 HD2 -0.01 0.21 -0.09 -0.04 1.69 1.76 2jwoA20 LYS 440 HD3 0.02 -0.23 0.01 -0.04 1.68 1.43 2jwoA20 LYS 440 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 2jwoA20 LYS 440 HE3 -0.11 0.02 -0.08 -0.04 2.99 2.78 2jwoA20 PRO 441 HA 0.35 -0.00 0.43 -0.51 4.44 4.71 2jwoA20 PRO 441 HB2 -0.07 -0.06 -0.06 -0.04 2.28 2.05 2jwoA20 PRO 441 HB3 -0.90 0.01 0.04 -0.04 2.02 1.12 2jwoA20 PRO 441 HG2 -0.69 0.07 0.06 -0.04 2.03 1.43 2jwoA20 PRO 441 HG3 -1.34 0.07 -0.04 -0.04 2.03 0.68 2jwoA20 PRO 441 HD2 -1.62 0.17 0.13 -0.04 3.68 2.32 2jwoA20 PRO 441 HD3 -2.16 0.12 -0.00 -0.04 3.65 1.57 2jwoA20 ALA 442 H 0.20 0.02 0.10 -0.55 8.40 8.17 2jwoA20 ALA 442 HA 0.02 0.25 0.56 -0.75 4.34 4.43 2jwoA20 ALA 442 HB3 -0.34 -0.00 0.11 -0.04 1.41 1.13 2jwoA20 MET 443 H 0.36 0.38 -0.14 -0.55 8.47 8.52 2jwoA20 MET 443 HA 0.10 -0.09 0.04 -0.75 4.52 3.81 2jwoA20 MET 443 HB2 0.50 0.09 -0.01 -0.04 2.15 2.69 2jwoA20 MET 443 HB3 0.28 0.01 -0.27 -0.04 2.03 2.01 2jwoA20 MET 443 HG2 0.04 -0.21 -0.32 -0.04 2.63 2.10 2jwoA20 MET 443 HG3 0.45 0.11 -0.08 -0.04 2.56 3.00 2jwoA20 MET 443 HE3 -0.24 0.01 -0.14 -0.04 2.10 1.69 2jwoA20 ILE 444 H -0.12 0.69 0.25 -0.55 8.25 8.52 2jwoA20 ILE 444 HA -0.47 0.19 0.73 -0.75 4.18 3.87 2jwoA20 ILE 444 HB -0.42 0.04 0.10 -0.04 1.89 1.56 2jwoA20 ILE 444 HG12 -0.15 0.08 -0.04 -0.04 1.49 1.35 2jwoA20 ILE 444 HG13 -0.28 -0.06 -0.23 -0.04 1.21 0.59 2jwoA20 ILE 444 HG23 -0.20 -0.01 -0.07 -0.04 0.93 0.61 2jwoA20 ILE 444 HD13 -0.35 -0.02 -0.09 -0.04 0.88 0.38 2jwoA20 TYR 445 H -0.59 0.14 0.14 -0.55 8.29 7.43 2jwoA20 TYR 445 HA -1.21 0.15 0.66 -0.75 4.56 3.40 2jwoA20 TYR 445 HB2 -0.90 -0.02 0.07 -0.04 3.06 2.17 2jwoA20 TYR 445 HB3 -0.45 0.01 0.03 -0.04 2.98 2.53 2jwoA20 TYR 445 HD2 -0.23 0.04 -0.14 -0.04 7.15 6.77 2jwoA20 TYR 445 HE2 0.17 0.02 0.01 -0.04 6.85 7.01 2jwoA20 CYS 446 H -0.72 0.45 0.30 -0.55 8.50 7.98 2jwoA20 CYS 446 HA -0.03 0.16 0.73 -0.75 4.58 4.69 2jwoA20 CYS 446 HB2 -0.31 0.08 -0.01 -0.04 2.97 2.69 2jwoA20 CYS 446 HB3 -0.01 -0.26 0.22 -0.04 2.97 2.88 2jwoA20 SER 447 H -0.13 0.14 0.25 -0.55 8.46 8.16 2jwoA20 SER 447 HA -0.09 0.20 0.72 -0.75 4.49 4.56 2jwoA20 SER 447 HB2 -0.55 0.13 0.19 -0.04 3.95 3.68 2jwoA20 SER 447 HB3 -1.96 -0.06 0.15 -0.04 3.93 2.02 2jwoA20 HIS 448 H 0.12 0.13 -0.48 -0.55 8.41 7.63 2jwoA20 HIS 448 HA 0.07 0.25 0.73 -0.75 4.63 4.92 2jwoA20 HIS 448 HB2 -0.12 -0.06 -0.03 -0.04 3.26 3.01 2jwoA20 HIS 448 HB3 -0.13 -0.15 -0.05 -0.04 3.20 2.83 2jwoA20 HIS 448 HD2 -0.22 -0.06 0.04 -0.04 6.97 6.68 2jwoA20 HIS 448 HE1 0.05 0.09 -0.00 -0.04 7.75 7.84 2jwoA20 GLY 449 H -0.67 0.09 0.10 -0.55 8.43 7.41 2jwoA20 GLY 449 HA2 -0.06 0.14 0.36 -0.51 4.01 3.94 2jwoA20 GLY 449 HA3 -0.10 -0.02 0.37 -0.51 4.01 3.75 2jwoA20 ASP 450 H 0.04 0.03 0.02 -0.55 8.40 7.95 2jwoA20 ASP 450 HA 0.04 0.08 0.37 -0.75 4.63 4.37 2jwoA20 ASP 450 HB2 0.02 -0.05 0.09 -0.04 2.71 2.73 2jwoA20 ASP 450 HB3 0.02 -0.06 -0.09 -0.04 2.70 2.54 2jwoA20 GLY 451 H 0.09 -0.22 -0.68 -0.55 8.43 7.08 2jwoA20 GLY 451 HA2 0.09 -0.20 0.29 -0.51 4.01 3.67 2jwoA20 GLY 451 HA3 0.16 0.22 0.38 -0.51 4.01 4.25 2jwoA20 HIS 452 H 0.15 0.00 0.13 -0.55 8.41 8.15 2jwoA20 HIS 452 HA -0.06 0.28 0.84 -0.75 4.63 4.95 2jwoA20 HIS 452 HB2 -0.01 0.01 0.10 -0.04 3.26 3.32 2jwoA20 HIS 452 HB3 -0.04 -0.01 -0.20 -0.04 3.20 2.91 2jwoA20 HIS 452 HD2 -0.00 0.08 -0.06 -0.04 6.97 6.94 2jwoA20 HIS 452 HE1 0.36 -0.13 -0.06 -0.04 7.75 7.88 2jwoA20 TRP 453 H 0.12 0.14 0.14 -0.55 7.97 7.83 2jwoA20 TRP 453 HA -0.41 0.42 0.91 -0.75 4.62 4.79 2jwoA20 TRP 453 HB2 -0.25 -0.05 0.08 -0.04 3.23 2.97 2jwoA20 TRP 453 HB3 -0.25 -0.03 -0.12 -0.04 3.23 2.79 2jwoA20 TRP 453 HD1 -0.38 -0.09 -0.25 -0.04 7.22 6.45 2jwoA20 TRP 453 HE1 0.11 0.03 -0.10 -0.04 10.20 10.20 2jwoA20 TRP 453 HE3 -0.10 -0.13 -0.29 -0.04 7.59 7.03 2jwoA20 TRP 453 HZ2 0.14 -0.00 -0.06 -0.04 7.44 7.49 2jwoA20 TRP 453 HZ3 -0.01 0.08 -0.02 -0.04 7.13 7.14 2jwoA20 TRP 453 HH2 0.02 -0.01 -0.05 -0.04 7.19 7.11 2jwoA20 VAL 454 H -0.24 0.65 0.23 -0.55 8.24 8.33 2jwoA20 VAL 454 HA -0.28 0.05 0.73 -0.75 4.13 3.87 2jwoA20 VAL 454 HB -0.09 -0.06 0.06 -0.04 2.12 2.00 2jwoA20 VAL 454 HG13 -0.32 0.02 -0.20 -0.04 0.97 0.44 2jwoA20 VAL 454 HG23 -0.19 -0.01 -0.09 -0.04 0.95 0.61 2jwoA20 HIS 455 H -0.66 0.07 0.12 -0.55 8.41 7.40 2jwoA20 HIS 455 HA 0.05 0.05 0.20 -0.75 4.63 4.18 2jwoA20 HIS 455 HB2 0.07 -0.03 0.01 -0.04 3.26 3.27 2jwoA20 HIS 455 HB3 0.11 -0.08 0.04 -0.04 3.20 3.22 2jwoA20 HIS 455 HD2 -0.11 -0.01 -0.04 -0.04 6.97 6.76 2jwoA20 HIS 455 HE1 0.02 0.25 0.09 -0.04 7.75 8.07 2jwoA20 ALA 456 H 0.19 0.06 0.05 -0.55 8.40 8.15 2jwoA20 ALA 456 HA 0.06 0.28 0.66 -0.75 4.34 4.58 2jwoA20 ALA 456 HB3 -0.02 0.04 0.04 -0.04 1.41 1.44 2jwoA20 GLN 457 H 0.38 0.07 0.06 -0.55 8.47 8.44 2jwoA20 GLN 457 HA 0.18 0.11 0.32 -0.75 4.36 4.22 2jwoA20 GLN 457 HB2 0.31 0.01 0.09 -0.04 2.15 2.52 2jwoA20 GLN 457 HB3 0.28 -0.06 0.05 -0.04 2.02 2.25 2jwoA20 GLN 457 HG2 0.05 0.02 0.05 -0.04 2.40 2.47 2jwoA20 GLN 457 HG3 -0.07 0.05 0.03 -0.04 2.39 2.36 2jwoA20 GLN 457 HE21 0.14 -0.04 -0.37 -0.04 6.97 6.66 2jwoA20 GLN 457 HE22 0.12 0.04 -0.09 -0.04 7.69 7.72 2jwoA20 CYS 458 H 0.22 -0.05 -0.68 -0.55 8.50 7.44 2jwoA20 CYS 458 HA 0.11 0.09 0.32 -0.75 4.58 4.35 2jwoA20 CYS 458 HB2 0.21 0.04 -0.20 -0.04 2.97 2.98 2jwoA20 CYS 458 HB3 0.15 0.03 -0.10 -0.04 2.97 3.01 2jwoA20 MET 459 H 0.13 0.43 -0.57 -0.55 8.47 7.92 2jwoA20 MET 459 HA 0.07 0.09 0.60 -0.75 4.52 4.53 2jwoA20 MET 459 HB2 0.15 0.12 0.07 -0.04 2.15 2.45 2jwoA20 MET 459 HB3 0.15 0.03 0.11 -0.04 2.03 2.28 2jwoA20 MET 459 HG2 0.11 0.02 -0.02 -0.04 2.63 2.69 2jwoA20 MET 459 HG3 0.08 -0.04 -0.12 -0.04 2.56 2.44 2jwoA20 MET 459 HE3 0.05 -0.08 -0.09 -0.04 2.10 1.93 2jwoA20 ASP 460 H 0.08 0.31 -0.65 -0.55 8.40 7.60 2jwoA20 ASP 460 HA 0.06 0.02 0.32 -0.75 4.63 4.27 2jwoA20 ASP 460 HB2 0.04 -0.05 -0.38 -0.04 2.71 2.28 2jwoA20 ASP 460 HB3 0.05 0.08 0.22 -0.04 2.70 3.01 2jwoA20 LEU 461 H 0.12 0.05 -0.11 -0.55 8.37 7.88 2jwoA20 LEU 461 HA 0.10 0.22 0.78 -0.75 4.35 4.69 2jwoA20 LEU 461 HB2 0.13 0.21 -0.29 -0.04 1.64 1.65 2jwoA20 LEU 461 HB3 0.12 -0.07 -0.18 -0.04 1.64 1.47 2jwoA20 LEU 461 HG 0.12 -0.05 0.02 -0.04 1.64 1.68 2jwoA20 LEU 461 HD13 0.23 0.07 -0.25 -0.04 0.93 0.94 2jwoA20 LEU 461 HD23 0.02 -0.03 -0.11 -0.04 0.89 0.73 2jwoA20 GLU 462 H 0.10 0.12 0.14 -0.55 8.60 8.40 2jwoA20 GLU 462 HA 0.15 0.29 0.86 -0.75 4.29 4.84 2jwoA20 GLU 462 HB2 0.07 0.02 0.08 -0.04 2.09 2.21 2jwoA20 GLU 462 HB3 0.08 -0.17 0.11 -0.04 1.99 1.96 2jwoA20 GLU 462 HG2 0.06 0.02 0.02 -0.04 2.34 2.40 2jwoA20 GLU 462 HG3 0.10 0.11 0.04 -0.04 2.34 2.53 2jwoA20 GLU 463 H 0.13 0.25 0.15 -0.55 8.60 8.59 2jwoA20 GLU 463 HA 0.23 0.07 0.40 -0.75 4.29 4.24 2jwoA20 GLU 463 HB2 0.10 0.09 0.16 -0.04 2.09 2.40 2jwoA20 GLU 463 HB3 0.07 0.01 0.12 -0.04 1.99 2.15 2jwoA20 GLU 463 HG2 0.08 0.03 -0.04 -0.04 2.34 2.36 2jwoA20 GLU 463 HG3 0.17 -0.09 0.14 -0.04 2.34 2.52 2jwoA20 ARG 464 H 0.07 0.06 -0.19 -0.55 8.46 7.85 2jwoA20 ARG 464 HA 0.06 0.15 0.49 -0.75 4.34 4.28 2jwoA20 ARG 464 HB2 0.05 -0.07 0.13 -0.04 1.90 1.97 2jwoA20 ARG 464 HB3 0.05 0.09 -0.01 -0.04 1.80 1.89 2jwoA20 ARG 464 HG2 0.04 0.07 0.03 -0.04 1.67 1.77 2jwoA20 ARG 464 HG3 0.04 -0.04 0.01 -0.04 1.67 1.64 2jwoA20 ARG 464 HD2 0.03 -0.02 0.03 -0.04 3.22 3.22 2jwoA20 ARG 464 HD3 0.04 0.05 0.01 -0.04 3.22 3.27 2jwoA20 THR 465 H 0.06 0.04 -0.10 -0.55 8.28 7.73 2jwoA20 THR 465 HA 0.01 0.08 0.34 -0.75 4.39 4.07 2jwoA20 THR 465 HB 0.06 -0.05 0.13 -0.04 4.32 4.41 2jwoA20 THR 465 HG23 0.03 0.05 -0.01 -0.04 1.22 1.25 2jwoA20 LEU 466 H 0.05 0.27 -0.54 -0.55 8.37 7.60 2jwoA20 LEU 466 HA -0.06 0.06 0.36 -0.75 4.35 3.96 2jwoA20 LEU 466 HB2 0.02 0.06 0.09 -0.04 1.64 1.77 2jwoA20 LEU 466 HB3 -0.02 0.06 -0.01 -0.04 1.64 1.63 2jwoA20 LEU 466 HG -0.12 -0.01 0.00 -0.04 1.64 1.47 2jwoA20 LEU 466 HD13 -0.39 -0.02 -0.01 -0.04 0.93 0.46 2jwoA20 LEU 466 HD23 -0.12 0.03 -0.04 -0.04 0.89 0.72 2jwoA20 ILE 467 H 0.05 0.30 -0.17 -0.55 8.25 7.87 2jwoA20 ILE 467 HA 0.01 0.05 0.44 -0.75 4.18 3.93 2jwoA20 ILE 467 HB 0.05 0.06 0.30 -0.04 1.89 2.26 2jwoA20 ILE 467 HG12 0.02 0.02 0.01 -0.04 1.49 1.49 2jwoA20 ILE 467 HG13 0.02 0.00 0.07 -0.04 1.21 1.25 2jwoA20 ILE 467 HG23 0.05 -0.01 -0.08 -0.04 0.93 0.86 2jwoA20 ILE 467 HD13 0.03 -0.01 0.02 -0.04 0.88 0.88 2jwoA20 HIS 468 H 0.14 0.58 -0.02 -0.55 8.41 8.56 2jwoA20 HIS 468 HA -0.00 0.03 0.38 -0.75 4.63 4.29 2jwoA20 HIS 468 HB2 0.01 -0.06 0.05 -0.04 3.26 3.23 2jwoA20 HIS 468 HB3 0.01 0.05 0.16 -0.04 3.20 3.37 2jwoA20 HIS 468 HD2 0.02 -0.04 -0.02 -0.04 6.97 6.89 2jwoA20 HIS 468 HE1 0.03 0.01 -0.08 -0.04 7.75 7.66 2jwoA20 LEU 469 H 0.13 0.65 -0.17 -0.55 8.37 8.43 2jwoA20 LEU 469 HA 0.12 0.04 0.37 -0.75 4.35 4.11 2jwoA20 LEU 469 HB2 -0.05 0.16 0.20 -0.04 1.64 1.91 2jwoA20 LEU 469 HB3 -0.15 -0.04 0.01 -0.04 1.64 1.42 2jwoA20 LEU 469 HG 0.02 -0.05 0.02 -0.04 1.64 1.59 2jwoA20 LEU 469 HD13 -0.46 -0.04 -0.06 -0.04 0.93 0.32 2jwoA20 LEU 469 HD23 -0.17 -0.00 0.02 -0.04 0.89 0.69 2jwoA20 SER 470 H 0.00 0.28 -0.81 -0.55 8.46 7.38 2jwoA20 SER 470 HA -0.05 0.04 0.58 -0.75 4.49 4.31 2jwoA20 SER 470 HB2 -0.02 0.09 0.13 -0.04 3.95 4.10 2jwoA20 SER 470 HB3 -0.01 0.11 0.13 -0.04 3.93 4.12 2jwoA20 GLU 471 H -0.05 0.45 -0.19 -0.55 8.60 8.26 2jwoA20 GLU 471 HA -0.05 -0.03 0.44 -0.75 4.29 3.90 2jwoA20 GLU 471 HB2 -0.16 0.17 0.27 -0.04 2.09 2.33 2jwoA20 GLU 471 HB3 -0.15 -0.02 -0.00 -0.04 1.99 1.77 2jwoA20 GLU 471 HG2 -0.08 -0.04 0.07 -0.04 2.34 2.25 2jwoA20 GLU 471 HG3 -0.06 -0.02 0.06 -0.04 2.34 2.28 2jwoA20 GLY 472 H -0.05 0.30 -0.37 -0.55 8.43 7.76 2jwoA20 GLY 472 HA2 -0.05 -0.00 0.29 -0.51 4.01 3.75 2jwoA20 GLY 472 HA3 -0.04 0.03 0.37 -0.51 4.01 3.85 2jwoA20 SER 473 H -0.05 0.05 0.12 -0.55 8.46 8.04 2jwoA20 SER 473 HA -0.07 0.08 0.44 -0.75 4.49 4.19 2jwoA20 SER 473 HB2 -0.04 -0.03 0.05 -0.04 3.95 3.88 2jwoA20 SER 473 HB3 -0.08 0.02 0.11 -0.04 3.93 3.94 2jwoA20 ASN 474 H -0.02 0.22 0.26 -0.55 8.53 8.44 2jwoA20 ASN 474 HA 0.05 0.10 0.55 -0.75 4.76 4.69 2jwoA20 ASN 474 HB2 0.08 0.23 -0.44 -0.04 2.88 2.71 2jwoA20 ASN 474 HB3 0.12 -0.03 -0.12 -0.04 2.79 2.71 2jwoA20 ASN 474 HD21 0.13 0.11 -0.05 -0.04 7.03 7.18 2jwoA20 ASN 474 HD22 0.13 -0.05 -0.00 -0.04 7.74 7.78 2jwoA20 LYS 475 H 0.10 0.15 0.08 -0.55 8.42 8.19 2jwoA20 LYS 475 HA 0.19 0.10 0.45 -0.75 4.32 4.30 2jwoA20 LYS 475 HB2 0.19 0.03 0.17 -0.04 1.87 2.22 2jwoA20 LYS 475 HB3 0.12 -0.00 0.14 -0.04 1.79 2.01 2jwoA20 LYS 475 HG2 0.08 -0.00 0.12 -0.04 1.46 1.61 2jwoA20 LYS 475 HG3 0.11 0.00 0.10 -0.04 1.46 1.63 2jwoA20 LYS 475 HD2 0.07 0.03 0.12 -0.04 1.69 1.86 2jwoA20 LYS 475 HD3 0.04 -0.01 0.07 -0.04 1.68 1.75 2jwoA20 LYS 475 HE2 0.02 -0.01 0.04 -0.04 2.99 3.01 2jwoA20 LYS 475 HE3 0.05 -0.01 0.04 -0.04 2.99 3.03 2jwoA20 TYR 476 H 0.07 0.63 0.29 -0.55 8.29 8.73 2jwoA20 TYR 476 HA 0.13 0.14 0.92 -0.75 4.56 4.99 2jwoA20 TYR 476 HB2 -0.00 -0.05 -0.15 -0.04 3.06 2.81 2jwoA20 TYR 476 HB3 -0.07 0.04 0.12 -0.04 2.98 3.03 2jwoA20 TYR 476 HD2 -0.02 -0.05 -0.30 -0.04 7.15 6.73 2jwoA20 TYR 476 HE2 -0.01 -0.07 -0.12 -0.04 6.85 6.61 2jwoA20 TYR 477 H -0.06 0.23 0.17 -0.55 8.29 8.08 2jwoA20 TYR 477 HA 0.15 -0.10 0.91 -0.75 4.56 4.77 2jwoA20 TYR 477 HB2 -0.02 0.03 0.01 -0.04 3.06 3.03 2jwoA20 TYR 477 HB3 0.11 0.02 -0.33 -0.04 2.98 2.74 2jwoA20 TYR 477 HD2 0.07 -0.03 -0.28 -0.04 7.15 6.86 2jwoA20 TYR 477 HE2 0.03 -0.01 -0.03 -0.04 6.85 6.80 2jwoA20 CYS 478 H 0.31 0.02 0.01 -0.55 8.50 8.29 2jwoA20 CYS 478 HA 0.15 0.18 0.34 -0.75 4.58 4.50 2jwoA20 CYS 478 HB2 0.49 -0.02 0.08 -0.04 2.97 3.49 2jwoA20 CYS 478 HB3 0.03 -0.16 0.05 -0.04 2.97 2.85 2jwoA20 ASN 479 H 0.01 0.15 0.12 -0.55 8.53 8.27 2jwoA20 ASN 479 HA -0.01 0.21 0.48 -0.75 4.76 4.69 2jwoA20 ASN 479 HB2 -0.02 -0.07 0.22 -0.04 2.88 2.97 2jwoA20 ASN 479 HB3 -0.03 0.05 0.05 -0.04 2.79 2.82 2jwoA20 ASN 479 HD21 0.01 -0.05 0.01 -0.04 7.03 6.96 2jwoA20 ASN 479 HD22 0.03 0.09 0.02 -0.04 7.74 7.83 2jwoA20 GLU 480 H -0.18 0.10 0.07 -0.55 8.60 8.05 2jwoA20 GLU 480 HA -0.07 0.16 0.45 -0.75 4.29 4.07 2jwoA20 GLU 480 HB2 -0.16 0.07 0.10 -0.04 2.09 2.06 2jwoA20 GLU 480 HB3 -0.15 -0.01 0.12 -0.04 1.99 1.92 2jwoA20 GLU 480 HG2 -0.43 -0.07 0.08 -0.04 2.34 1.88 2jwoA20 GLU 480 HG3 -1.28 0.03 -0.24 -0.04 2.34 0.80 2jwoA20 HIS 481 H -0.10 -0.06 -0.92 -0.55 8.41 6.79 2jwoA20 HIS 481 HA 0.06 0.21 0.56 -0.75 4.63 4.71 2jwoA20 HIS 481 HB2 0.12 -0.15 -0.08 -0.04 3.26 3.11 2jwoA20 HIS 481 HB3 0.25 0.04 -0.00 -0.04 3.20 3.44 2jwoA20 HIS 481 HD2 -0.30 0.17 -0.24 -0.04 6.97 6.56 2jwoA20 HIS 481 HE1 -0.55 0.07 -0.07 -0.04 7.75 7.15 2jwoA20 VAL 482 H 0.07 0.32 -0.46 -0.55 8.24 7.61 2jwoA20 VAL 482 HA 0.04 -0.02 0.36 -0.75 4.13 3.76 2jwoA20 VAL 482 HB 0.00 0.24 0.16 -0.04 2.12 2.49 2jwoA20 VAL 482 HG13 -0.01 -0.06 0.02 -0.04 0.97 0.87 2jwoA20 VAL 482 HG23 -0.06 -0.03 0.01 -0.04 0.95 0.82 2jwoA20 GLN 483 H 0.03 0.16 -0.42 -0.55 8.47 7.69 2jwoA20 GLN 483 HA -0.05 0.13 0.65 -0.75 4.36 4.33 2jwoA20 GLN 483 HB2 -0.02 -0.03 -0.05 -0.04 2.15 2.01 2jwoA20 GLN 483 HB3 -0.04 0.07 -0.26 -0.04 2.02 1.75 2jwoA20 GLN 483 HG2 -0.00 -0.02 0.06 -0.04 2.40 2.39 2jwoA20 GLN 483 HG3 -0.00 -0.02 0.00 -0.04 2.39 2.32 2jwoA20 GLN 483 HE21 -0.01 0.01 -0.00 -0.04 6.97 6.93 2jwoA20 GLN 483 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.60 2jwoA20 ILE 484 H 0.00 0.24 0.03 -0.55 8.25 7.98 2jwoA20 ILE 484 HA 0.04 0.10 0.82 -0.75 4.18 4.39 2jwoA20 ILE 484 HB 0.16 0.08 -0.20 -0.04 1.89 1.89 2jwoA20 ILE 484 HG12 0.07 0.08 -0.08 -0.04 1.49 1.53 2jwoA20 ILE 484 HG13 0.07 -0.05 0.09 -0.04 1.21 1.28 2jwoA20 ILE 484 HG23 0.08 -0.01 0.01 -0.04 0.93 0.97 2jwoA20 ILE 484 HD13 0.20 -0.02 0.01 -0.04 0.88 1.03 2jwoA20 ALA 485 H 0.02 0.11 0.10 -0.55 8.40 8.08 2jwoA20 ALA 485 HA 0.00 0.07 0.40 -0.75 4.34 4.06 2jwoA20 ALA 485 HB3 0.01 0.01 0.04 -0.04 1.41 1.42 2jwoA20 ARG 486 H 0.00 0.14 0.09 -0.55 8.46 8.13 2jwoA20 ARG 486 HA 0.00 0.13 0.61 -0.75 4.34 4.33 2jwoA20 ARG 486 HB2 -0.00 0.03 0.12 -0.04 1.90 2.01 2jwoA20 ARG 486 HB3 -0.00 -0.00 0.25 -0.04 1.80 2.00 2jwoA20 ARG 486 HG2 -0.00 0.00 -0.06 -0.04 1.67 1.57 2jwoA20 ARG 486 HG3 -0.01 0.02 0.03 -0.04 1.67 1.67 2jwoA20 ARG 486 HD2 -0.00 0.00 0.05 -0.04 3.22 3.22 2jwoA20 ARG 486 HD3 -0.00 -0.01 0.05 -0.04 3.22 3.22 2jwoA20 ALA 487 H 0.01 0.34 -0.09 -0.55 8.40 8.11 2jwoA20 ALA 487 HA 0.01 0.13 0.31 -0.75 4.34 4.04 2jwoA20 ALA 487 HB3 0.01 0.01 -0.17 -0.04 1.41 1.21