============================================================================= 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 52.435 -5.916 -3.887 -99.200 -91.000 TYR 10 0.840 61.609 -7.627 -0.131 -99.200 -91.000 TRP 11 1.040 64.919 -10.138 -5.234 -99.200 -91.000 TRP6 11 1.020 66.822 -9.085 -4.241 -99.200 -91.000 TRP 25 1.040 70.127 -5.261 -2.412 -99.200 -91.000 TRP6 25 1.020 69.781 -6.555 -0.447 -99.200 -91.000 PHE 28 1.000 74.398 -0.844 1.628 -99.200 -91.000 TYR 29 0.840 68.441 -1.796 4.660 -99.200 -91.000 TYR 40 0.840 51.700 0.561 1.905 -99.200 -91.000 HIS 43 0.900 50.534 9.997 -3.952 -99.200 -91.000 HIS 47 0.900 54.937 3.424 -4.108 -99.200 -91.000 TRP 48 1.040 54.951 -3.188 0.471 -99.200 -91.000 TRP6 48 1.020 56.182 -3.634 2.478 -99.200 -91.000 HIS 50 0.900 64.217 -2.070 -3.742 -99.200 -91.000 HIS 63 0.900 61.972 8.900 13.728 -99.200 -91.000 TYR 71 0.840 60.154 7.883 4.174 -99.200 -91.000 TYR 72 0.840 53.956 11.755 2.738 -99.200 -91.000 HIS 76 0.900 53.741 8.426 -5.317 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jwoA10 GLY 406 HA2 0.01 -0.08 0.18 -0.51 4.01 3.60 2jwoA10 GLY 406 HA3 0.00 -0.02 0.15 -0.51 4.01 3.63 2jwoA10 PRO 407 HA 0.01 0.09 0.45 -0.51 4.44 4.48 2jwoA10 PRO 407 HB2 0.01 -0.11 0.05 -0.04 2.28 2.18 2jwoA10 PRO 407 HB3 0.01 0.04 0.11 -0.04 2.02 2.13 2jwoA10 PRO 407 HG2 0.01 0.03 -0.03 -0.04 2.03 1.99 2jwoA10 PRO 407 HG3 0.01 0.02 0.05 -0.04 2.03 2.07 2jwoA10 PRO 407 HD2 0.01 0.11 0.14 -0.04 3.68 3.90 2jwoA10 PRO 407 HD3 0.01 0.11 0.13 -0.04 3.65 3.86 2jwoA10 LEU 408 H 0.00 0.07 0.18 -0.55 8.37 8.08 2jwoA10 LEU 408 HA 0.00 0.16 0.58 -0.75 4.35 4.33 2jwoA10 LEU 408 HB2 -0.00 -0.01 0.11 -0.04 1.64 1.70 2jwoA10 LEU 408 HB3 -0.00 0.03 0.12 -0.04 1.64 1.76 2jwoA10 LEU 408 HG -0.00 0.00 0.02 -0.04 1.64 1.62 2jwoA10 LEU 408 HD13 -0.00 -0.00 0.01 -0.04 0.93 0.90 2jwoA10 LEU 408 HD23 -0.01 0.00 -0.03 -0.04 0.89 0.82 2jwoA10 GLY 409 H 0.00 -0.07 0.01 -0.55 8.43 7.82 2jwoA10 GLY 409 HA2 0.00 -0.03 0.26 -0.51 4.01 3.73 2jwoA10 GLY 409 HA3 -0.00 0.18 0.58 -0.51 4.01 4.26 2jwoA10 SER 410 H -0.01 0.18 0.15 -0.55 8.46 8.23 2jwoA10 SER 410 HA -0.04 0.22 0.72 -0.75 4.49 4.64 2jwoA10 SER 410 HB2 -0.07 0.06 -0.03 -0.04 3.95 3.86 2jwoA10 SER 410 HB3 -0.02 0.01 -0.28 -0.04 3.93 3.59 2jwoA10 PRO 411 HA -0.02 0.07 0.45 -0.51 4.44 4.44 2jwoA10 PRO 411 HB2 -0.02 0.04 -0.03 -0.04 2.28 2.24 2jwoA10 PRO 411 HB3 -0.02 0.05 0.05 -0.04 2.02 2.06 2jwoA10 PRO 411 HG2 -0.15 -0.00 0.10 -0.04 2.03 1.95 2jwoA10 PRO 411 HG3 -0.06 0.07 0.06 -0.04 2.03 2.05 2jwoA10 PRO 411 HD2 -0.10 0.08 0.16 -0.04 3.68 3.78 2jwoA10 PRO 411 HD3 -0.05 0.19 0.12 -0.04 3.65 3.87 2jwoA10 GLU 412 H -0.01 0.19 0.20 -0.55 8.60 8.43 2jwoA10 GLU 412 HA -0.04 -0.06 0.34 -0.75 4.29 3.78 2jwoA10 GLU 412 HB2 -0.01 -0.03 0.01 -0.04 2.09 2.02 2jwoA10 GLU 412 HB3 -0.00 0.04 0.13 -0.04 1.99 2.12 2jwoA10 GLU 412 HG2 -0.01 -0.05 0.20 -0.04 2.34 2.44 2jwoA10 GLU 412 HG3 -0.02 0.02 0.07 -0.04 2.34 2.37 2jwoA10 PHE 413 H -0.06 0.00 0.22 -0.55 8.34 7.95 2jwoA10 PHE 413 HA -0.10 0.21 0.88 -0.75 4.62 4.85 2jwoA10 PHE 413 HB2 -0.23 0.09 -0.09 -0.04 3.15 2.88 2jwoA10 PHE 413 HB3 -0.43 -0.03 0.11 -0.04 3.06 2.67 2jwoA10 PHE 413 HD2 -0.12 0.04 -0.12 -0.04 7.28 7.04 2jwoA10 PHE 413 HE2 0.06 -0.03 -0.00 -0.04 7.38 7.37 2jwoA10 PHE 413 HZ 0.08 -0.01 0.01 -0.04 7.32 7.37 2jwoA10 GLY 414 H -0.10 0.00 0.06 -0.55 8.43 7.85 2jwoA10 GLY 414 HA2 -0.04 -0.05 0.30 -0.51 4.01 3.70 2jwoA10 GLY 414 HA3 -0.07 0.19 0.52 -0.51 4.01 4.15 2jwoA10 TYR 415 H 0.03 0.07 0.07 -0.55 8.29 7.91 2jwoA10 TYR 415 HA -0.23 0.23 0.89 -0.75 4.56 4.70 2jwoA10 TYR 415 HB2 -0.34 -0.03 -0.01 -0.04 3.06 2.63 2jwoA10 TYR 415 HB3 -1.07 0.00 0.05 -0.04 2.98 1.92 2jwoA10 TYR 415 HD2 -0.33 -0.07 -0.00 -0.04 7.15 6.71 2jwoA10 TYR 415 HE2 -0.17 -0.15 -0.11 -0.04 6.85 6.38 2jwoA10 TRP 416 H -0.00 0.06 0.12 -0.55 7.97 7.60 2jwoA10 TRP 416 HA 0.02 0.12 0.51 -0.75 4.62 4.51 2jwoA10 TRP 416 HB2 0.01 0.01 0.24 -0.04 3.23 3.44 2jwoA10 TRP 416 HB3 -0.01 0.07 0.27 -0.04 3.23 3.52 2jwoA10 TRP 416 HD1 -0.01 0.05 0.08 -0.04 7.22 7.30 2jwoA10 TRP 416 HE1 -0.10 0.08 0.03 -0.04 10.20 10.17 2jwoA10 TRP 416 HE3 -0.20 0.28 -0.29 -0.04 7.59 7.34 2jwoA10 TRP 416 HZ2 -0.20 0.06 0.03 -0.04 7.44 7.29 2jwoA10 TRP 416 HZ3 -0.67 0.01 -0.28 -0.04 7.13 6.15 2jwoA10 TRP 416 HH2 -0.34 0.06 -0.09 -0.04 7.19 6.78 2jwoA10 ILE 417 H 0.22 0.49 -0.33 -0.55 8.25 8.08 2jwoA10 ILE 417 HA 0.14 0.25 0.79 -0.75 4.18 4.61 2jwoA10 ILE 417 HB 0.07 -0.03 0.06 -0.04 1.89 1.95 2jwoA10 ILE 417 HG12 0.01 0.04 -0.30 -0.04 1.49 1.20 2jwoA10 ILE 417 HG13 0.04 -0.07 -0.24 -0.04 1.21 0.89 2jwoA10 ILE 417 HG23 0.06 -0.01 -0.35 -0.04 0.93 0.60 2jwoA10 ILE 417 HD13 0.04 0.04 -0.28 -0.04 0.88 0.63 2jwoA10 THR 418 H 0.09 0.21 0.03 -0.55 8.28 8.06 2jwoA10 THR 418 HA 0.15 0.04 0.80 -0.75 4.39 4.63 2jwoA10 THR 418 HB 0.07 0.27 0.21 -0.04 4.32 4.83 2jwoA10 THR 418 HG23 0.08 0.02 -0.08 -0.04 1.22 1.20 2jwoA10 CYS 419 H 0.15 0.19 0.01 -0.55 8.50 8.29 2jwoA10 CYS 419 HA -0.02 0.16 0.40 -0.75 4.58 4.37 2jwoA10 CYS 419 HB2 -0.14 -0.09 0.26 -0.04 2.97 2.95 2jwoA10 CYS 419 HB3 -0.28 -0.02 0.23 -0.04 2.97 2.86 2jwoA10 CYS 420 H 0.09 -0.09 -0.54 -0.55 8.50 7.42 2jwoA10 CYS 420 HA 0.04 0.20 0.81 -0.75 4.58 4.88 2jwoA10 CYS 420 HB2 0.08 -0.10 -0.14 -0.04 2.97 2.77 2jwoA10 CYS 420 HB3 0.05 -0.13 -0.06 -0.04 2.97 2.79 2jwoA10 PRO 421 HA 0.02 0.17 0.52 -0.51 4.44 4.64 2jwoA10 PRO 421 HB2 0.00 0.07 0.02 -0.04 2.28 2.33 2jwoA10 PRO 421 HB3 -0.01 0.05 0.10 -0.04 2.02 2.11 2jwoA10 PRO 421 HG2 0.00 0.07 0.04 -0.04 2.03 2.10 2jwoA10 PRO 421 HG3 -0.02 0.06 0.06 -0.04 2.03 2.09 2jwoA10 PRO 421 HD2 0.02 0.07 0.16 -0.04 3.68 3.89 2jwoA10 PRO 421 HD3 -0.01 0.12 0.19 -0.04 3.65 3.91 2jwoA10 THR 422 H 0.03 0.06 -0.24 -0.55 8.28 7.58 2jwoA10 THR 422 HA 0.03 0.27 0.80 -0.75 4.39 4.74 2jwoA10 THR 422 HB 0.03 0.02 0.16 -0.04 4.32 4.49 2jwoA10 THR 422 HG23 0.02 0.04 -0.18 -0.04 1.22 1.06 2jwoA10 CYS 423 H 0.06 0.26 -0.31 -0.55 8.50 7.96 2jwoA10 CYS 423 HA 0.09 0.16 0.71 -0.75 4.58 4.78 2jwoA10 CYS 423 HB2 0.12 -0.11 -0.02 -0.04 2.97 2.92 2jwoA10 CYS 423 HB3 0.12 0.09 0.10 -0.04 2.97 3.24 2jwoA10 ASP 424 H 0.10 0.08 0.08 -0.55 8.40 8.11 2jwoA10 ASP 424 HA 0.09 0.22 0.62 -0.75 4.63 4.81 2jwoA10 ASP 424 HB2 0.06 0.02 -0.28 -0.04 2.71 2.46 2jwoA10 ASP 424 HB3 0.07 -0.01 0.09 -0.04 2.70 2.80 2jwoA10 VAL 425 H 0.13 0.08 0.03 -0.55 8.24 7.93 2jwoA10 VAL 425 HA 0.19 0.05 0.49 -0.75 4.13 4.11 2jwoA10 VAL 425 HB -0.01 0.15 0.25 -0.04 2.12 2.47 2jwoA10 VAL 425 HG13 -0.71 -0.02 -0.06 -0.04 0.97 0.13 2jwoA10 VAL 425 HG23 -0.16 -0.03 0.06 -0.04 0.95 0.78 2jwoA10 ASP 426 H 0.31 0.24 0.14 -0.55 8.40 8.54 2jwoA10 ASP 426 HA 0.10 0.08 0.65 -0.75 4.63 4.71 2jwoA10 ASP 426 HB2 0.07 0.17 -0.50 -0.04 2.71 2.42 2jwoA10 ASP 426 HB3 0.00 -0.02 0.00 -0.04 2.70 2.64 2jwoA10 ILE 427 H -2.15 0.21 0.14 -0.55 8.25 5.90 2jwoA10 ILE 427 HA -0.05 0.08 0.38 -0.75 4.18 3.84 2jwoA10 ILE 427 HB -1.78 -0.04 0.15 -0.04 1.89 0.18 2jwoA10 ILE 427 HG12 -0.16 0.04 -0.03 -0.04 1.49 1.30 2jwoA10 ILE 427 HG13 -0.02 0.11 0.10 -0.04 1.21 1.36 2jwoA10 ILE 427 HG23 -0.66 0.00 0.00 -0.04 0.93 0.24 2jwoA10 ILE 427 HD13 0.25 -0.01 0.02 -0.04 0.88 1.10 2jwoA10 ASN 428 H -0.32 -0.00 -0.42 -0.55 8.53 7.24 2jwoA10 ASN 428 HA -0.10 0.06 0.35 -0.75 4.76 4.33 2jwoA10 ASN 428 HB2 -0.14 -0.08 0.07 -0.04 2.88 2.69 2jwoA10 ASN 428 HB3 -0.06 0.06 -0.06 -0.04 2.79 2.68 2jwoA10 ASN 428 HD21 -0.10 -0.05 0.03 -0.04 7.03 6.87 2jwoA10 ASN 428 HD22 -0.06 0.02 0.03 -0.04 7.74 7.69 2jwoA10 THR 429 H 0.01 0.41 -0.39 -0.55 8.28 7.76 2jwoA10 THR 429 HA 0.02 0.17 0.74 -0.75 4.39 4.56 2jwoA10 THR 429 HB 0.01 0.01 -0.17 -0.04 4.32 4.13 2jwoA10 THR 429 HG23 0.07 -0.04 -0.06 -0.04 1.22 1.15 2jwoA10 TRP 430 H 0.19 0.13 0.08 -0.55 7.97 7.83 2jwoA10 TRP 430 HA 0.04 0.13 0.81 -0.75 4.62 4.85 2jwoA10 TRP 430 HB2 0.18 -0.16 -0.19 -0.04 3.23 3.03 2jwoA10 TRP 430 HB3 0.22 -0.08 -0.26 -0.04 3.23 3.06 2jwoA10 TRP 430 HD1 -0.00 0.00 0.03 -0.04 7.22 7.21 2jwoA10 TRP 430 HE1 -0.11 -0.11 0.03 -0.04 10.20 9.98 2jwoA10 TRP 430 HE3 0.37 0.03 -0.43 -0.04 7.59 7.52 2jwoA10 TRP 430 HZ2 0.12 -0.21 -0.01 -0.04 7.44 7.29 2jwoA10 TRP 430 HZ3 0.17 -0.09 -0.34 -0.04 7.13 6.82 2jwoA10 TRP 430 HH2 0.11 0.27 -0.63 -0.04 7.19 6.91 2jwoA10 VAL 431 H -1.95 0.14 0.15 -0.55 8.24 6.03 2jwoA10 VAL 431 HA -0.19 0.18 0.62 -0.75 4.13 3.98 2jwoA10 VAL 431 HB -0.23 0.09 -0.01 -0.04 2.12 1.93 2jwoA10 VAL 431 HG13 -0.10 0.03 -0.34 -0.04 0.97 0.52 2jwoA10 VAL 431 HG23 -0.30 -0.02 -0.17 -0.04 0.95 0.41 2jwoA10 PRO 432 HA -0.01 -0.02 0.32 -0.51 4.44 4.21 2jwoA10 PRO 432 HB2 0.04 0.11 0.06 -0.04 2.28 2.45 2jwoA10 PRO 432 HB3 0.18 0.06 -0.40 -0.04 2.02 1.82 2jwoA10 PRO 432 HG2 -0.06 -0.03 0.14 -0.04 2.03 2.03 2jwoA10 PRO 432 HG3 0.04 0.25 0.19 -0.04 2.03 2.47 2jwoA10 PRO 432 HD2 -0.14 0.09 0.17 -0.04 3.68 3.76 2jwoA10 PRO 432 HD3 0.03 0.11 0.18 -0.04 3.65 3.93 2jwoA10 PHE 433 H -0.22 0.11 0.24 -0.55 8.34 7.92 2jwoA10 PHE 433 HA -0.34 0.15 0.48 -0.75 4.62 4.16 2jwoA10 PHE 433 HB2 -0.57 -0.01 0.16 -0.04 3.15 2.69 2jwoA10 PHE 433 HB3 -0.93 -0.08 -0.04 -0.04 3.06 1.98 2jwoA10 PHE 433 HD2 -0.36 -0.01 -0.12 -0.04 7.28 6.75 2jwoA10 PHE 433 HE2 -0.15 0.02 -0.03 -0.04 7.38 7.18 2jwoA10 PHE 433 HZ -0.10 0.02 -0.01 -0.04 7.32 7.19 2jwoA10 TYR 434 H -0.07 0.05 -0.04 -0.55 8.29 7.68 2jwoA10 TYR 434 HA 0.07 0.11 0.72 -0.75 4.56 4.71 2jwoA10 TYR 434 HB2 0.14 0.03 0.08 -0.04 3.06 3.26 2jwoA10 TYR 434 HB3 0.10 -0.01 0.08 -0.04 2.98 3.12 2jwoA10 TYR 434 HD2 0.22 0.12 0.01 -0.04 7.15 7.45 2jwoA10 TYR 434 HE2 0.28 -0.09 0.00 -0.04 6.85 7.00 2jwoA10 SER 435 H 0.13 0.13 0.13 -0.55 8.46 8.30 2jwoA10 SER 435 HA 0.04 0.19 0.34 -0.75 4.49 4.30 2jwoA10 SER 435 HB2 0.06 -0.07 0.10 -0.04 3.95 4.00 2jwoA10 SER 435 HB3 0.03 0.05 0.00 -0.04 3.93 3.98 2jwoA10 THR 436 H 0.14 -0.05 -0.24 -0.55 8.28 7.58 2jwoA10 THR 436 HA 0.06 0.13 0.47 -0.75 4.39 4.30 2jwoA10 THR 436 HB 0.06 0.06 -0.01 -0.04 4.32 4.39 2jwoA10 THR 436 HG23 0.05 0.01 -0.02 -0.04 1.22 1.23 2jwoA10 GLU 437 H 0.20 0.01 -0.47 -0.55 8.60 7.80 2jwoA10 GLU 437 HA 0.12 0.15 0.85 -0.75 4.29 4.66 2jwoA10 GLU 437 HB2 0.38 -0.17 0.11 -0.04 2.09 2.36 2jwoA10 GLU 437 HB3 0.22 0.35 0.04 -0.04 1.99 2.56 2jwoA10 GLU 437 HG2 0.10 0.10 -0.30 -0.04 2.34 2.20 2jwoA10 GLU 437 HG3 0.11 -0.15 -0.13 -0.04 2.34 2.13 2jwoA10 LEU 438 H 0.10 0.21 0.03 -0.55 8.37 8.16 2jwoA10 LEU 438 HA 0.09 0.10 0.36 -0.75 4.35 4.15 2jwoA10 LEU 438 HB2 0.07 0.03 0.10 -0.04 1.64 1.79 2jwoA10 LEU 438 HB3 0.08 -0.02 0.00 -0.04 1.64 1.66 2jwoA10 LEU 438 HG 0.05 0.03 0.09 -0.04 1.64 1.76 2jwoA10 LEU 438 HD13 0.04 -0.00 0.01 -0.04 0.93 0.93 2jwoA10 LEU 438 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.89 2jwoA10 ASN 439 H 0.16 0.11 -0.33 -0.55 8.53 7.92 2jwoA10 ASN 439 HA 0.39 0.11 0.59 -0.75 4.76 5.09 2jwoA10 ASN 439 HB2 0.12 -0.06 -0.22 -0.04 2.88 2.68 2jwoA10 ASN 439 HB3 0.14 -0.02 -0.10 -0.04 2.79 2.77 2jwoA10 ASN 439 HD21 0.15 -0.05 0.07 -0.04 7.03 7.15 2jwoA10 ASN 439 HD22 0.18 0.81 0.39 -0.04 7.74 9.08 2jwoA10 LYS 440 H 0.39 0.06 -0.01 -0.55 8.42 8.32 2jwoA10 LYS 440 HA -0.96 -0.06 0.35 -0.75 4.32 2.90 2jwoA10 LYS 440 HB2 -0.85 -0.08 0.02 -0.04 1.87 0.92 2jwoA10 LYS 440 HB3 -0.20 -0.08 -0.62 -0.04 1.79 0.84 2jwoA10 LYS 440 HG2 -0.21 0.14 0.10 -0.04 1.46 1.46 2jwoA10 LYS 440 HG3 -1.11 0.12 -0.12 -0.04 1.46 0.31 2jwoA10 LYS 440 HD2 -0.20 -0.05 -0.04 -0.04 1.69 1.35 2jwoA10 LYS 440 HD3 -0.16 -0.06 -0.09 -0.04 1.68 1.33 2jwoA10 LYS 440 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 2jwoA10 LYS 440 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 2jwoA10 PRO 441 HA 0.44 0.07 0.41 -0.51 4.44 4.84 2jwoA10 PRO 441 HB2 0.17 -0.09 -0.00 -0.04 2.28 2.33 2jwoA10 PRO 441 HB3 -0.45 0.02 0.09 -0.04 2.02 1.64 2jwoA10 PRO 441 HG2 -0.19 0.05 0.00 -0.04 2.03 1.85 2jwoA10 PRO 441 HG3 -1.08 0.06 0.01 -0.04 2.03 0.97 2jwoA10 PRO 441 HD2 -1.94 0.11 0.14 -0.04 3.68 1.95 2jwoA10 PRO 441 HD3 -2.49 0.08 0.08 -0.04 3.65 1.28 2jwoA10 ALA 442 H 0.39 -0.01 0.08 -0.55 8.40 8.31 2jwoA10 ALA 442 HA 0.16 0.30 0.77 -0.75 4.34 4.81 2jwoA10 ALA 442 HB3 -0.36 -0.00 0.12 -0.04 1.41 1.13 2jwoA10 MET 443 H 0.38 0.25 -0.26 -0.55 8.47 8.29 2jwoA10 MET 443 HA 0.09 -0.01 0.02 -0.75 4.52 3.87 2jwoA10 MET 443 HB2 0.13 0.06 -0.03 -0.04 2.15 2.27 2jwoA10 MET 443 HB3 0.25 0.01 -0.25 -0.04 2.03 1.99 2jwoA10 MET 443 HG2 0.16 -0.21 -0.23 -0.04 2.63 2.31 2jwoA10 MET 443 HG3 0.07 0.07 -0.06 -0.04 2.56 2.60 2jwoA10 MET 443 HE3 -0.19 -0.01 -0.04 -0.04 2.10 1.82 2jwoA10 ILE 444 H -0.12 0.71 0.31 -0.55 8.25 8.61 2jwoA10 ILE 444 HA -0.39 0.21 0.82 -0.75 4.18 4.06 2jwoA10 ILE 444 HB -0.39 0.04 0.04 -0.04 1.89 1.53 2jwoA10 ILE 444 HG12 -0.15 0.08 -0.02 -0.04 1.49 1.36 2jwoA10 ILE 444 HG13 -0.28 -0.11 -0.09 -0.04 1.21 0.69 2jwoA10 ILE 444 HG23 -0.20 0.02 -0.15 -0.04 0.93 0.56 2jwoA10 ILE 444 HD13 -0.36 -0.00 -0.16 -0.04 0.88 0.32 2jwoA10 TYR 445 H -0.52 0.17 0.12 -0.55 8.29 7.51 2jwoA10 TYR 445 HA -0.94 0.35 0.85 -0.75 4.56 4.07 2jwoA10 TYR 445 HB2 -1.16 -0.04 0.01 -0.04 3.06 1.83 2jwoA10 TYR 445 HB3 -0.52 -0.00 0.13 -0.04 2.98 2.55 2jwoA10 TYR 445 HD2 -0.82 -0.03 -0.18 -0.04 7.15 6.09 2jwoA10 TYR 445 HE2 -0.07 0.03 -0.03 -0.04 6.85 6.74 2jwoA10 CYS 446 H -0.79 0.45 0.32 -0.55 8.50 7.93 2jwoA10 CYS 446 HA -0.11 0.07 0.41 -0.75 4.58 4.19 2jwoA10 CYS 446 HB2 -0.40 0.05 0.14 -0.04 2.97 2.72 2jwoA10 CYS 446 HB3 -0.14 -0.22 0.23 -0.04 2.97 2.80 2jwoA10 SER 447 H 0.03 0.12 0.20 -0.55 8.46 8.25 2jwoA10 SER 447 HA 0.05 0.26 0.76 -0.75 4.49 4.80 2jwoA10 SER 447 HB2 -0.20 0.07 0.13 -0.04 3.95 3.91 2jwoA10 SER 447 HB3 -0.40 0.05 0.24 -0.04 3.93 3.77 2jwoA10 HIS 448 H 0.13 0.04 -0.41 -0.55 8.41 7.62 2jwoA10 HIS 448 HA 0.05 0.22 0.88 -0.75 4.63 5.03 2jwoA10 HIS 448 HB2 0.09 0.04 0.00 -0.04 3.26 3.34 2jwoA10 HIS 448 HB3 -0.30 -0.11 0.12 -0.04 3.20 2.87 2jwoA10 HIS 448 HD2 -0.03 0.14 0.04 -0.04 6.97 7.08 2jwoA10 HIS 448 HE1 -0.10 0.00 -0.06 -0.04 7.75 7.55 2jwoA10 GLY 449 H -0.23 0.20 0.03 -0.55 8.43 7.90 2jwoA10 GLY 449 HA2 -0.11 0.05 0.30 -0.51 4.01 3.73 2jwoA10 GLY 449 HA3 -0.12 -0.03 0.42 -0.51 4.01 3.77 2jwoA10 ASP 450 H -0.00 0.06 0.19 -0.55 8.40 8.10 2jwoA10 ASP 450 HA 0.06 0.05 0.42 -0.75 4.63 4.41 2jwoA10 ASP 450 HB2 0.03 -0.05 0.14 -0.04 2.71 2.79 2jwoA10 ASP 450 HB3 0.03 -0.08 0.15 -0.04 2.70 2.77 2jwoA10 GLY 451 H -0.00 0.01 -0.07 -0.55 8.43 7.83 2jwoA10 GLY 451 HA2 -0.13 -0.20 0.25 -0.51 4.01 3.42 2jwoA10 GLY 451 HA3 -0.41 0.35 0.71 -0.51 4.01 4.15 2jwoA10 HIS 452 H -0.26 0.00 0.22 -0.55 8.41 7.82 2jwoA10 HIS 452 HA -0.19 0.27 0.87 -0.75 4.63 4.82 2jwoA10 HIS 452 HB2 0.03 0.03 0.10 -0.04 3.26 3.38 2jwoA10 HIS 452 HB3 -0.01 0.05 -0.08 -0.04 3.20 3.11 2jwoA10 HIS 452 HD2 0.01 0.11 -0.09 -0.04 6.97 6.95 2jwoA10 HIS 452 HE1 0.31 -0.10 0.01 -0.04 7.75 7.93 2jwoA10 TRP 453 H 0.24 0.16 0.14 -0.55 7.97 7.96 2jwoA10 TRP 453 HA -0.26 0.45 0.84 -0.75 4.62 4.89 2jwoA10 TRP 453 HB2 -0.11 -0.03 0.14 -0.04 3.23 3.19 2jwoA10 TRP 453 HB3 -0.24 -0.02 -0.06 -0.04 3.23 2.87 2jwoA10 TRP 453 HD1 -0.41 -0.03 -0.12 -0.04 7.22 6.62 2jwoA10 TRP 453 HE1 -0.08 0.03 -0.11 -0.04 10.20 10.01 2jwoA10 TRP 453 HE3 -0.24 -0.16 -0.32 -0.04 7.59 6.83 2jwoA10 TRP 453 HZ2 -0.13 0.01 -0.06 -0.04 7.44 7.21 2jwoA10 TRP 453 HZ3 -0.13 0.18 -0.05 -0.04 7.13 7.09 2jwoA10 TRP 453 HH2 -0.10 -0.00 -0.05 -0.04 7.19 7.00 2jwoA10 VAL 454 H -0.21 0.62 0.31 -0.55 8.24 8.41 2jwoA10 VAL 454 HA -0.24 0.08 0.85 -0.75 4.13 4.07 2jwoA10 VAL 454 HB -0.07 -0.03 0.06 -0.04 2.12 2.03 2jwoA10 VAL 454 HG13 -0.12 0.11 -0.10 -0.04 0.97 0.81 2jwoA10 VAL 454 HG23 -0.26 0.01 -0.01 -0.04 0.95 0.64 2jwoA10 HIS 455 H -0.66 0.08 0.15 -0.55 8.41 7.43 2jwoA10 HIS 455 HA 0.10 0.04 0.20 -0.75 4.63 4.21 2jwoA10 HIS 455 HB2 0.10 -0.02 0.02 -0.04 3.26 3.32 2jwoA10 HIS 455 HB3 0.16 -0.09 0.08 -0.04 3.20 3.30 2jwoA10 HIS 455 HD2 -0.02 -0.04 -0.02 -0.04 6.97 6.85 2jwoA10 HIS 455 HE1 0.05 0.32 0.14 -0.04 7.75 8.22 2jwoA10 ALA 456 H 0.26 0.04 0.08 -0.55 8.40 8.23 2jwoA10 ALA 456 HA 0.07 0.27 0.69 -0.75 4.34 4.61 2jwoA10 ALA 456 HB3 0.04 0.04 0.06 -0.04 1.41 1.51 2jwoA10 GLN 457 H 0.42 0.07 0.08 -0.55 8.47 8.50 2jwoA10 GLN 457 HA 0.18 0.12 0.29 -0.75 4.36 4.20 2jwoA10 GLN 457 HB2 0.22 0.01 0.08 -0.04 2.15 2.41 2jwoA10 GLN 457 HB3 0.11 -0.05 0.04 -0.04 2.02 2.08 2jwoA10 GLN 457 HG2 0.02 0.06 0.06 -0.04 2.40 2.49 2jwoA10 GLN 457 HG3 -0.35 0.05 -0.01 -0.04 2.39 2.03 2jwoA10 GLN 457 HE21 -0.04 0.02 -0.03 -0.04 6.97 6.88 2jwoA10 GLN 457 HE22 -0.10 0.04 -0.10 -0.04 7.69 7.48 2jwoA10 CYS 458 H 0.20 -0.05 -0.59 -0.55 8.50 7.52 2jwoA10 CYS 458 HA 0.08 0.10 0.32 -0.75 4.58 4.33 2jwoA10 CYS 458 HB2 0.21 0.02 -0.19 -0.04 2.97 2.97 2jwoA10 CYS 458 HB3 0.15 0.04 -0.10 -0.04 2.97 3.03 2jwoA10 MET 459 H 0.13 0.35 -0.65 -0.55 8.47 7.75 2jwoA10 MET 459 HA 0.07 0.12 0.58 -0.75 4.52 4.54 2jwoA10 MET 459 HB2 0.15 0.10 0.05 -0.04 2.15 2.41 2jwoA10 MET 459 HB3 0.11 0.02 0.10 -0.04 2.03 2.21 2jwoA10 MET 459 HG2 0.11 -0.08 -0.18 -0.04 2.63 2.43 2jwoA10 MET 459 HG3 0.11 0.03 -0.03 -0.04 2.56 2.63 2jwoA10 MET 459 HE3 0.05 -0.02 -0.10 -0.04 2.10 1.99 2jwoA10 ASP 460 H 0.08 0.33 -0.62 -0.55 8.40 7.65 2jwoA10 ASP 460 HA 0.07 0.02 0.31 -0.75 4.63 4.28 2jwoA10 ASP 460 HB2 0.05 -0.06 -0.40 -0.04 2.71 2.25 2jwoA10 ASP 460 HB3 0.05 0.07 0.18 -0.04 2.70 2.95 2jwoA10 LEU 461 H 0.12 0.04 -0.30 -0.55 8.37 7.68 2jwoA10 LEU 461 HA 0.11 0.16 0.48 -0.75 4.35 4.35 2jwoA10 LEU 461 HB2 0.16 0.03 -0.30 -0.04 1.64 1.48 2jwoA10 LEU 461 HB3 0.13 -0.10 -0.01 -0.04 1.64 1.62 2jwoA10 LEU 461 HG 0.18 0.16 -0.20 -0.04 1.64 1.74 2jwoA10 LEU 461 HD13 0.10 -0.07 0.01 -0.04 0.93 0.93 2jwoA10 LEU 461 HD23 0.24 -0.02 -0.02 -0.04 0.89 1.05 2jwoA10 GLU 462 H 0.11 0.14 0.11 -0.55 8.60 8.41 2jwoA10 GLU 462 HA 0.12 0.28 0.84 -0.75 4.29 4.77 2jwoA10 GLU 462 HB2 0.07 0.14 -0.08 -0.04 2.09 2.18 2jwoA10 GLU 462 HB3 0.07 -0.31 0.03 -0.04 1.99 1.73 2jwoA10 GLU 462 HG2 0.05 0.03 0.05 -0.04 2.34 2.43 2jwoA10 GLU 462 HG3 0.07 -0.16 0.17 -0.04 2.34 2.38 2jwoA10 GLU 463 H 0.11 0.25 0.15 -0.55 8.60 8.56 2jwoA10 GLU 463 HA 0.22 0.09 0.42 -0.75 4.29 4.26 2jwoA10 GLU 463 HB2 0.12 0.08 0.16 -0.04 2.09 2.40 2jwoA10 GLU 463 HB3 0.08 0.01 0.12 -0.04 1.99 2.16 2jwoA10 GLU 463 HG2 0.10 0.03 -0.04 -0.04 2.34 2.39 2jwoA10 GLU 463 HG3 0.22 -0.05 0.12 -0.04 2.34 2.59 2jwoA10 ARG 464 H 0.07 0.08 -0.09 -0.55 8.46 7.98 2jwoA10 ARG 464 HA 0.06 0.15 0.48 -0.75 4.34 4.28 2jwoA10 ARG 464 HB2 0.05 0.03 0.12 -0.04 1.90 2.05 2jwoA10 ARG 464 HB3 0.05 -0.02 0.09 -0.04 1.80 1.87 2jwoA10 ARG 464 HG2 0.07 -0.03 0.01 -0.04 1.67 1.68 2jwoA10 ARG 464 HG3 0.05 0.05 0.02 -0.04 1.67 1.75 2jwoA10 ARG 464 HD2 0.04 -0.02 -0.05 -0.04 3.22 3.15 2jwoA10 ARG 464 HD3 0.07 0.04 -0.06 -0.04 3.22 3.24 2jwoA10 THR 465 H 0.06 0.06 -0.13 -0.55 8.28 7.71 2jwoA10 THR 465 HA 0.01 0.08 0.31 -0.75 4.39 4.04 2jwoA10 THR 465 HB 0.07 -0.03 0.07 -0.04 4.32 4.39 2jwoA10 THR 465 HG23 0.05 0.04 -0.01 -0.04 1.22 1.26 2jwoA10 LEU 466 H 0.06 0.22 -0.68 -0.55 8.37 7.43 2jwoA10 LEU 466 HA -0.05 0.05 0.37 -0.75 4.35 3.97 2jwoA10 LEU 466 HB2 0.04 0.10 0.11 -0.04 1.64 1.85 2jwoA10 LEU 466 HB3 -0.01 0.07 0.03 -0.04 1.64 1.70 2jwoA10 LEU 466 HG -0.10 -0.02 0.01 -0.04 1.64 1.48 2jwoA10 LEU 466 HD13 -0.30 -0.02 0.00 -0.04 0.93 0.57 2jwoA10 LEU 466 HD23 -0.11 0.02 -0.04 -0.04 0.89 0.72 2jwoA10 ILE 467 H 0.05 0.31 -0.10 -0.55 8.25 7.96 2jwoA10 ILE 467 HA 0.01 0.05 0.43 -0.75 4.18 3.92 2jwoA10 ILE 467 HB 0.05 0.04 0.28 -0.04 1.89 2.22 2jwoA10 ILE 467 HG12 0.02 0.02 0.00 -0.04 1.49 1.49 2jwoA10 ILE 467 HG13 0.02 0.00 0.06 -0.04 1.21 1.25 2jwoA10 ILE 467 HG23 0.06 -0.00 -0.09 -0.04 0.93 0.85 2jwoA10 ILE 467 HD13 0.03 -0.02 0.02 -0.04 0.88 0.87 2jwoA10 HIS 468 H 0.14 0.57 -0.06 -0.55 8.41 8.51 2jwoA10 HIS 468 HA -0.00 0.05 0.35 -0.75 4.63 4.27 2jwoA10 HIS 468 HB2 0.02 -0.05 0.02 -0.04 3.26 3.21 2jwoA10 HIS 468 HB3 0.02 0.03 0.11 -0.04 3.20 3.31 2jwoA10 HIS 468 HD2 0.02 -0.03 -0.02 -0.04 6.97 6.89 2jwoA10 HIS 468 HE1 0.02 0.02 -0.06 -0.04 7.75 7.68 2jwoA10 LEU 469 H 0.13 0.63 -0.24 -0.55 8.37 8.34 2jwoA10 LEU 469 HA 0.13 -0.02 0.36 -0.75 4.35 4.07 2jwoA10 LEU 469 HB2 -0.03 0.17 0.22 -0.04 1.64 1.96 2jwoA10 LEU 469 HB3 -0.14 -0.05 0.02 -0.04 1.64 1.43 2jwoA10 LEU 469 HG 0.10 -0.04 0.01 -0.04 1.64 1.66 2jwoA10 LEU 469 HD13 -0.23 -0.03 -0.11 -0.04 0.93 0.52 2jwoA10 LEU 469 HD23 -0.06 -0.02 -0.01 -0.04 0.89 0.75 2jwoA10 SER 470 H -0.00 0.36 -0.81 -0.55 8.46 7.46 2jwoA10 SER 470 HA -0.06 0.02 0.53 -0.75 4.49 4.23 2jwoA10 SER 470 HB2 -0.03 0.10 0.18 -0.04 3.95 4.16 2jwoA10 SER 470 HB3 -0.02 0.07 0.08 -0.04 3.93 4.02 2jwoA10 GLU 471 H -0.06 0.45 -0.45 -0.55 8.60 8.00 2jwoA10 GLU 471 HA -0.06 0.01 0.50 -0.75 4.29 3.98 2jwoA10 GLU 471 HB2 -0.18 0.07 0.19 -0.04 2.09 2.12 2jwoA10 GLU 471 HB3 -0.14 0.08 0.04 -0.04 1.99 1.93 2jwoA10 GLU 471 HG2 -0.09 0.00 0.00 -0.04 2.34 2.21 2jwoA10 GLU 471 HG3 -0.08 -0.04 0.10 -0.04 2.34 2.27 2jwoA10 GLY 472 H -0.05 0.14 -0.28 -0.55 8.43 7.70 2jwoA10 GLY 472 HA2 -0.05 -0.03 0.29 -0.51 4.01 3.71 2jwoA10 GLY 472 HA3 -0.04 0.20 0.74 -0.51 4.01 4.39 2jwoA10 SER 473 H -0.04 0.12 0.12 -0.55 8.46 8.11 2jwoA10 SER 473 HA -0.02 -0.00 0.31 -0.75 4.49 4.03 2jwoA10 SER 473 HB2 -0.02 0.12 -0.60 -0.04 3.95 3.41 2jwoA10 SER 473 HB3 -0.00 -0.02 0.23 -0.04 3.93 4.10 2jwoA10 ASN 474 H -0.02 0.09 -0.13 -0.55 8.53 7.92 2jwoA10 ASN 474 HA 0.06 0.18 0.86 -0.75 4.76 5.11 2jwoA10 ASN 474 HB2 0.01 -0.01 0.10 -0.04 2.88 2.93 2jwoA10 ASN 474 HB3 0.10 -0.02 -0.07 -0.04 2.79 2.75 2jwoA10 ASN 474 HD21 0.27 -0.08 -0.07 -0.04 7.03 7.11 2jwoA10 ASN 474 HD22 0.05 0.05 -0.10 -0.04 7.74 7.70 2jwoA10 LYS 475 H 0.04 0.19 0.04 -0.55 8.42 8.14 2jwoA10 LYS 475 HA -0.06 0.07 0.40 -0.75 4.32 3.97 2jwoA10 LYS 475 HB2 0.07 -0.00 0.17 -0.04 1.87 2.06 2jwoA10 LYS 475 HB3 0.11 0.00 0.23 -0.04 1.79 2.09 2jwoA10 LYS 475 HG2 0.15 -0.02 0.03 -0.04 1.46 1.58 2jwoA10 LYS 475 HG3 0.32 0.05 0.01 -0.04 1.46 1.80 2jwoA10 LYS 475 HD2 0.11 0.03 -0.02 -0.04 1.69 1.76 2jwoA10 LYS 475 HD3 0.06 -0.02 -0.04 -0.04 1.68 1.64 2jwoA10 LYS 475 HE2 0.05 0.00 -0.01 -0.04 2.99 2.99 2jwoA10 LYS 475 HE3 0.07 -0.01 0.01 -0.04 2.99 3.02 2jwoA10 TYR 476 H -0.23 0.44 0.42 -0.55 8.29 8.37 2jwoA10 TYR 476 HA -0.09 0.15 0.89 -0.75 4.56 4.76 2jwoA10 TYR 476 HB2 -0.11 -0.02 -0.17 -0.04 3.06 2.72 2jwoA10 TYR 476 HB3 -0.20 0.03 0.06 -0.04 2.98 2.83 2jwoA10 TYR 476 HD2 -0.09 -0.05 -0.31 -0.04 7.15 6.66 2jwoA10 TYR 476 HE2 -0.03 -0.07 -0.15 -0.04 6.85 6.55 2jwoA10 TYR 477 H -0.53 0.26 0.18 -0.55 8.29 7.64 2jwoA10 TYR 477 HA 0.12 -0.06 0.81 -0.75 4.56 4.68 2jwoA10 TYR 477 HB2 -0.07 0.01 -0.01 -0.04 3.06 2.95 2jwoA10 TYR 477 HB3 0.07 0.09 -0.08 -0.04 2.98 3.01 2jwoA10 TYR 477 HD2 0.03 -0.09 -0.18 -0.04 7.15 6.87 2jwoA10 TYR 477 HE2 0.02 0.09 -0.08 -0.04 6.85 6.85 2jwoA10 CYS 478 H 0.25 0.02 0.06 -0.55 8.50 8.28 2jwoA10 CYS 478 HA 0.14 0.17 0.36 -0.75 4.58 4.50 2jwoA10 CYS 478 HB2 0.07 0.07 0.15 -0.04 2.97 3.21 2jwoA10 CYS 478 HB3 0.13 0.01 0.13 -0.04 2.97 3.19 2jwoA10 ASN 479 H 0.03 0.14 0.14 -0.55 8.53 8.29 2jwoA10 ASN 479 HA -0.01 0.23 0.60 -0.75 4.76 4.83 2jwoA10 ASN 479 HB2 0.02 -0.01 0.14 -0.04 2.88 2.98 2jwoA10 ASN 479 HB3 -0.02 0.01 0.02 -0.04 2.79 2.76 2jwoA10 ASN 479 HD21 0.03 -0.02 -0.01 -0.04 7.03 6.99 2jwoA10 ASN 479 HD22 0.01 0.06 -0.01 -0.04 7.74 7.76 2jwoA10 GLU 480 H -0.14 0.08 0.05 -0.55 8.60 8.04 2jwoA10 GLU 480 HA -0.19 0.15 0.48 -0.75 4.29 3.98 2jwoA10 GLU 480 HB2 -0.23 -0.02 0.12 -0.04 2.09 1.92 2jwoA10 GLU 480 HB3 -0.81 0.02 -0.00 -0.04 1.99 1.16 2jwoA10 GLU 480 HG2 -0.28 0.03 0.04 -0.04 2.34 2.09 2jwoA10 GLU 480 HG3 -0.25 0.03 0.17 -0.04 2.34 2.25 2jwoA10 HIS 481 H -0.10 0.08 -0.97 -0.55 8.41 6.88 2jwoA10 HIS 481 HA -0.23 0.23 0.70 -0.75 4.63 4.58 2jwoA10 HIS 481 HB2 0.04 -0.15 -0.06 -0.04 3.26 3.05 2jwoA10 HIS 481 HB3 -0.11 0.06 0.11 -0.04 3.20 3.22 2jwoA10 HIS 481 HD2 -0.71 0.11 -0.00 -0.04 6.97 6.32 2jwoA10 HIS 481 HE1 -0.41 0.02 -0.06 -0.04 7.75 7.25 2jwoA10 VAL 482 H -0.03 0.24 -0.22 -0.55 8.24 7.68 2jwoA10 VAL 482 HA -0.04 0.18 0.66 -0.75 4.13 4.18 2jwoA10 VAL 482 HB -0.01 0.25 0.08 -0.04 2.12 2.40 2jwoA10 VAL 482 HG13 -0.03 -0.05 0.00 -0.04 0.97 0.84 2jwoA10 VAL 482 HG23 -0.04 -0.00 0.02 -0.04 0.95 0.88 2jwoA10 GLN 483 H -0.03 0.04 -0.11 -0.55 8.47 7.82 2jwoA10 GLN 483 HA -0.04 0.17 0.54 -0.75 4.36 4.27 2jwoA10 GLN 483 HB2 -0.03 -0.03 0.05 -0.04 2.15 2.10 2jwoA10 GLN 483 HB3 -0.02 0.02 0.13 -0.04 2.02 2.11 2jwoA10 GLN 483 HG2 -0.03 0.01 -0.09 -0.04 2.40 2.24 2jwoA10 GLN 483 HG3 -0.02 -0.00 0.01 -0.04 2.39 2.33 2jwoA10 GLN 483 HE21 -0.02 -0.01 0.04 -0.04 6.97 6.94 2jwoA10 GLN 483 HE22 -0.02 0.00 0.03 -0.04 7.69 7.67 2jwoA10 ILE 484 H -0.06 0.15 -0.97 -0.55 8.25 6.83 2jwoA10 ILE 484 HA 0.00 0.17 0.77 -0.75 4.18 4.37 2jwoA10 ILE 484 HB 0.12 0.08 0.04 -0.04 1.89 2.08 2jwoA10 ILE 484 HG12 0.04 -0.19 -0.34 -0.04 1.49 0.96 2jwoA10 ILE 484 HG13 0.19 0.01 -0.06 -0.04 1.21 1.31 2jwoA10 ILE 484 HG23 0.11 -0.00 -0.09 -0.04 0.93 0.90 2jwoA10 ILE 484 HD13 0.06 0.04 -0.17 -0.04 0.88 0.76 2jwoA10 ALA 485 H -0.04 0.31 -0.08 -0.55 8.40 8.04 2jwoA10 ALA 485 HA -0.08 0.07 0.57 -0.75 4.34 4.14 2jwoA10 ALA 485 HB3 -0.10 0.01 -0.19 -0.04 1.41 1.08 2jwoA10 ARG 486 H -0.04 0.16 -0.06 -0.55 8.46 7.96 2jwoA10 ARG 486 HA -0.02 0.13 0.58 -0.75 4.34 4.28 2jwoA10 ARG 486 HB2 -0.02 0.04 -0.37 -0.04 1.90 1.52 2jwoA10 ARG 486 HB3 -0.02 -0.03 0.10 -0.04 1.80 1.82 2jwoA10 ARG 486 HG2 -0.01 -0.04 0.02 -0.04 1.67 1.60 2jwoA10 ARG 486 HG3 -0.01 0.06 0.01 -0.04 1.67 1.69 2jwoA10 ARG 486 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 2jwoA10 ARG 486 HD3 -0.01 -0.03 0.00 -0.04 3.22 3.14 2jwoA10 ALA 487 H -0.02 0.12 -0.04 -0.55 8.40 7.92 2jwoA10 ALA 487 HA -0.01 0.26 0.73 -0.75 4.34 4.56 2jwoA10 ALA 487 HB3 -0.00 0.02 0.01 -0.04 1.41 1.39