============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 2 0.840 10.922 4.692 28.359 -99.200 -91.000 TRP 3 1.040 11.022 1.081 22.832 -99.200 -91.000 TRP6 3 1.020 13.374 1.286 22.926 -99.200 -91.000 TRP 17 1.040 18.747 3.207 23.155 -99.200 -91.000 TRP6 17 1.020 19.013 2.108 25.233 -99.200 -91.000 PHE 20 1.000 25.703 9.024 24.212 -99.200 -91.000 TYR 21 0.840 22.570 10.605 27.750 -99.200 -91.000 TYR 32 0.840 6.501 17.439 29.054 -99.200 -91.000 HIS 35 0.900 6.340 24.613 20.864 -99.200 -91.000 HIS 39 0.900 8.080 17.689 21.825 -99.200 -91.000 TRP 40 1.040 7.316 12.599 27.878 -99.200 -91.000 TRP6 40 1.020 8.755 12.714 29.751 -99.200 -91.000 HIS 42 0.900 13.931 8.673 21.765 -99.200 -91.000 HIS 55 0.900 24.717 19.847 35.799 -99.200 -91.000 TYR 63 0.840 15.462 20.135 26.652 -99.200 -91.000 TYR 64 0.840 10.573 25.852 26.450 -99.200 -91.000 HIS 68 0.900 8.687 22.221 19.643 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2v83A1 GLY 414 HA2 -0.09 -0.01 0.10 -0.51 4.01 3.50 2v83A1 GLY 414 HA3 -0.27 0.02 0.10 -0.51 4.01 3.35 2v83A1 TYR 415 H -0.15 0.22 0.07 -0.55 8.29 7.88 2v83A1 TYR 415 HA -0.44 0.11 0.48 -0.75 4.56 3.96 2v83A1 TYR 415 HB2 -0.89 -0.00 0.13 -0.04 3.06 2.25 2v83A1 TYR 415 HB3 -1.58 -0.01 -0.03 -0.04 2.98 1.33 2v83A1 TYR 415 HD2 -0.45 0.03 0.04 -0.04 7.15 6.73 2v83A1 TYR 415 HE2 -0.27 0.06 -0.03 -0.04 6.85 6.56 2v83A1 TRP 416 H -0.05 0.13 -0.12 -0.55 7.97 7.38 2v83A1 TRP 416 HA 0.09 0.21 0.74 -0.75 4.62 4.91 2v83A1 TRP 416 HB2 0.03 0.03 0.12 -0.04 3.23 3.37 2v83A1 TRP 416 HB3 0.03 -0.07 0.16 -0.04 3.23 3.31 2v83A1 TRP 416 HD1 0.01 0.03 0.03 -0.04 7.22 7.25 2v83A1 TRP 416 HE1 -0.09 0.04 0.01 -0.04 10.20 10.11 2v83A1 TRP 416 HE3 -0.05 -0.02 -0.19 -0.04 7.59 7.29 2v83A1 TRP 416 HZ2 -0.25 0.12 0.06 -0.04 7.44 7.33 2v83A1 TRP 416 HZ3 -0.24 -0.07 -0.19 -0.04 7.13 6.59 2v83A1 TRP 416 HH2 -0.49 0.06 -0.07 -0.04 7.19 6.65 2v83A1 ILE 417 H 0.10 0.28 -0.61 -0.55 8.25 7.46 2v83A1 ILE 417 HA 0.13 0.12 0.60 -0.75 4.18 4.28 2v83A1 ILE 417 HB 0.05 0.01 -0.05 -0.04 1.89 1.86 2v83A1 ILE 417 HG12 -0.12 0.26 -0.09 -0.04 1.49 1.49 2v83A1 ILE 417 HG13 -0.05 -0.17 -0.41 -0.04 1.21 0.54 2v83A1 ILE 417 HG23 0.01 -0.01 -0.16 -0.04 0.93 0.73 2v83A1 ILE 417 HD13 -0.03 0.01 -0.10 -0.04 0.88 0.72 2v83A1 THR 418 H 0.10 0.20 0.07 -0.55 8.28 8.10 2v83A1 THR 418 HA 0.17 0.11 0.70 -0.75 4.39 4.62 2v83A1 THR 418 HB 0.07 -0.00 0.19 -0.04 4.32 4.54 2v83A1 THR 418 HG23 0.07 -0.00 -0.05 -0.04 1.22 1.20 2v83A1 CYS 419 H 0.17 0.15 0.09 -0.55 8.50 8.36 2v83A1 CYS 419 HA 0.04 0.21 0.47 -0.75 4.58 4.55 2v83A1 CYS 419 HB2 -0.04 0.11 0.32 -0.04 2.97 3.32 2v83A1 CYS 419 HB3 -0.29 0.09 0.13 -0.04 2.97 2.86 2v83A1 CYS 420 H 0.08 0.20 -0.08 -0.55 8.50 8.14 2v83A1 CYS 420 HA 0.01 0.20 0.46 -0.75 4.58 4.50 2v83A1 CYS 420 HB2 0.00 0.05 0.10 -0.04 2.97 3.07 2v83A1 CYS 420 HB3 0.04 0.17 -0.18 -0.04 2.97 2.95 2v83A1 PRO 421 HA 0.02 0.10 0.37 -0.51 4.44 4.41 2v83A1 PRO 421 HB2 0.00 0.03 0.02 -0.04 2.28 2.29 2v83A1 PRO 421 HB3 0.01 0.06 0.10 -0.04 2.02 2.15 2v83A1 PRO 421 HG2 -0.01 0.07 0.07 -0.04 2.03 2.12 2v83A1 PRO 421 HG3 -0.00 0.07 0.09 -0.04 2.03 2.14 2v83A1 PRO 421 HD2 -0.01 0.09 0.15 -0.04 3.68 3.86 2v83A1 PRO 421 HD3 -0.02 0.16 0.21 -0.04 3.65 3.96 2v83A1 THR 422 H 0.03 -0.00 -0.49 -0.55 8.28 7.26 2v83A1 THR 422 HA 0.03 0.29 0.92 -0.75 4.39 4.87 2v83A1 THR 422 HB 0.02 0.02 0.13 -0.04 4.32 4.45 2v83A1 THR 422 HG23 0.01 0.00 -0.09 -0.04 1.22 1.10 2v83A1 CYS 423 H 0.06 0.69 -0.08 -0.55 8.50 8.62 2v83A1 CYS 423 HA 0.10 -0.12 0.41 -0.75 4.58 4.22 2v83A1 CYS 423 HB2 0.12 -0.23 0.24 -0.04 2.97 3.07 2v83A1 CYS 423 HB3 0.10 0.14 0.17 -0.04 2.97 3.33 2v83A1 ASP 424 H 0.07 -0.01 0.22 -0.55 8.40 8.14 2v83A1 ASP 424 HA 0.05 0.28 0.87 -0.75 4.63 5.08 2v83A1 ASP 424 HB2 0.01 -0.08 0.05 -0.04 2.71 2.65 2v83A1 ASP 424 HB3 0.01 -0.01 0.11 -0.04 2.70 2.77 2v83A1 VAL 425 H 0.05 -0.03 0.02 -0.55 8.24 7.73 2v83A1 VAL 425 HA 0.19 0.09 0.65 -0.75 4.13 4.30 2v83A1 VAL 425 HB -0.65 0.04 0.19 -0.04 2.12 1.67 2v83A1 VAL 425 HG13 -0.27 0.02 -0.09 -0.04 0.97 0.58 2v83A1 VAL 425 HG23 -0.27 -0.03 0.06 -0.04 0.95 0.66 2v83A1 ASP 426 H 0.27 0.22 0.19 -0.55 8.40 8.54 2v83A1 ASP 426 HA 0.18 0.21 0.82 -0.75 4.63 5.08 2v83A1 ASP 426 HB2 0.09 0.15 -0.25 -0.04 2.71 2.66 2v83A1 ASP 426 HB3 0.09 0.00 0.04 -0.04 2.70 2.79 2v83A1 ILE 427 H 0.04 0.26 0.12 -0.55 8.25 8.12 2v83A1 ILE 427 HA -0.88 0.10 0.41 -0.75 4.18 3.05 2v83A1 ILE 427 HB -0.65 0.02 0.14 -0.04 1.89 1.36 2v83A1 ILE 427 HG12 -0.66 0.03 0.04 -0.04 1.49 0.86 2v83A1 ILE 427 HG13 -2.04 0.02 0.12 -0.04 1.21 -0.74 2v83A1 ILE 427 HG23 -0.20 0.01 -0.05 -0.04 0.93 0.65 2v83A1 ILE 427 HD13 -0.79 -0.00 0.03 -0.04 0.88 0.07 2v83A1 ASN 428 H -0.06 0.02 -0.36 -0.55 8.53 7.58 2v83A1 ASN 428 HA -0.10 0.23 0.78 -0.75 4.76 4.91 2v83A1 ASN 428 HB2 -0.02 -0.01 -0.03 -0.04 2.88 2.78 2v83A1 ASN 428 HB3 -0.04 0.04 0.13 -0.04 2.79 2.88 2v83A1 ASN 428 HD21 -0.07 -0.00 -0.04 -0.04 7.03 6.87 2v83A1 ASN 428 HD22 -0.08 0.07 -0.01 -0.04 7.74 7.68 2v83A1 THR 429 H 0.04 0.28 -0.19 -0.55 8.28 7.86 2v83A1 THR 429 HA 0.01 0.23 0.79 -0.75 4.39 4.66 2v83A1 THR 429 HB 0.01 0.00 0.10 -0.04 4.32 4.39 2v83A1 THR 429 HG23 0.01 -0.02 -0.27 -0.04 1.22 0.90 2v83A1 TRP 430 H 0.26 0.35 0.21 -0.55 7.97 8.24 2v83A1 TRP 430 HA 0.05 -0.01 0.39 -0.75 4.62 4.30 2v83A1 TRP 430 HB2 0.27 -0.08 0.07 -0.04 3.23 3.45 2v83A1 TRP 430 HB3 0.23 0.04 0.02 -0.04 3.23 3.48 2v83A1 TRP 430 HD1 0.04 -0.08 0.03 -0.04 7.22 7.17 2v83A1 TRP 430 HE1 0.05 -0.15 -0.02 -0.04 10.20 10.04 2v83A1 TRP 430 HE3 0.22 0.06 -0.37 -0.04 7.59 7.47 2v83A1 TRP 430 HZ2 0.12 -0.18 -0.23 -0.04 7.44 7.11 2v83A1 TRP 430 HZ3 0.11 0.10 -0.41 -0.04 7.13 6.89 2v83A1 TRP 430 HH2 0.08 -0.08 -0.54 -0.04 7.19 6.61 2v83A1 VAL 431 H -1.09 0.17 0.20 -0.55 8.24 6.96 2v83A1 VAL 431 HA -0.67 0.21 0.74 -0.75 4.13 3.66 2v83A1 VAL 431 HB -0.31 0.05 0.06 -0.04 2.12 1.88 2v83A1 VAL 431 HG13 -0.16 0.05 -0.16 -0.04 0.97 0.66 2v83A1 VAL 431 HG23 -0.28 -0.01 -0.08 -0.04 0.95 0.53 2v83A1 PRO 432 HA -0.29 -0.15 0.38 -0.51 4.44 3.87 2v83A1 PRO 432 HB2 -0.02 0.09 -0.12 -0.04 2.28 2.19 2v83A1 PRO 432 HB3 0.07 0.03 -0.17 -0.04 2.02 1.91 2v83A1 PRO 432 HG2 -0.15 -0.00 0.07 -0.04 2.03 1.91 2v83A1 PRO 432 HG3 -0.06 0.09 0.06 -0.04 2.03 2.08 2v83A1 PRO 432 HD2 -0.32 0.09 0.21 -0.04 3.68 3.61 2v83A1 PRO 432 HD3 -0.33 0.25 0.11 -0.04 3.65 3.64 2v83A1 PHE 433 H 0.19 -0.13 0.23 -0.55 8.34 8.08 2v83A1 PHE 433 HA -0.18 0.24 0.85 -0.75 4.62 4.77 2v83A1 PHE 433 HB2 -0.21 0.13 -0.02 -0.04 3.15 3.02 2v83A1 PHE 433 HB3 -0.21 -0.16 0.17 -0.04 3.06 2.82 2v83A1 PHE 433 HD2 -0.88 -0.01 -0.02 -0.04 7.28 6.33 2v83A1 PHE 433 HE2 -0.28 0.03 -0.02 -0.04 7.38 7.06 2v83A1 PHE 433 HZ -0.12 0.01 -0.02 -0.04 7.32 7.15 2v83A1 TYR 434 H 0.28 -0.05 0.23 -0.55 8.29 8.20 2v83A1 TYR 434 HA -0.12 0.17 0.73 -0.75 4.56 4.59 2v83A1 TYR 434 HB2 0.14 -0.03 0.15 -0.04 3.06 3.28 2v83A1 TYR 434 HB3 0.05 -0.03 0.12 -0.04 2.98 3.09 2v83A1 TYR 434 HD2 0.16 -0.06 0.10 -0.04 7.15 7.30 2v83A1 TYR 434 HE2 0.19 -0.04 -0.09 -0.04 6.85 6.87 2v83A1 SER 435 H 0.08 0.12 0.18 -0.55 8.46 8.30 2v83A1 SER 435 HA 0.02 0.19 0.34 -0.75 4.49 4.29 2v83A1 SER 435 HB2 0.01 0.07 0.12 -0.04 3.95 4.11 2v83A1 SER 435 HB3 -0.00 -0.01 0.15 -0.04 3.93 4.03 2v83A1 THR 436 H 0.14 -0.10 -0.44 -0.55 8.28 7.33 2v83A1 THR 436 HA 0.06 0.24 0.69 -0.75 4.39 4.62 2v83A1 THR 436 HB 0.04 0.06 0.10 -0.04 4.32 4.47 2v83A1 THR 436 HG23 0.03 -0.01 -0.05 -0.04 1.22 1.15 2v83A1 GLU 437 H 0.19 0.36 -0.22 -0.55 8.60 8.38 2v83A1 GLU 437 HA 0.18 0.14 0.76 -0.75 4.29 4.61 2v83A1 GLU 437 HB2 0.34 0.01 0.12 -0.04 2.09 2.52 2v83A1 GLU 437 HB3 0.60 0.13 0.03 -0.04 1.99 2.70 2v83A1 GLU 437 HG2 0.31 0.12 0.10 -0.04 2.34 2.84 2v83A1 GLU 437 HG3 0.36 -0.12 0.04 -0.04 2.34 2.59 2v83A1 LEU 438 H 0.21 -0.02 0.14 -0.55 8.37 8.15 2v83A1 LEU 438 HA 0.15 0.26 0.83 -0.75 4.35 4.83 2v83A1 LEU 438 HB2 0.08 0.09 -0.11 -0.04 1.64 1.65 2v83A1 LEU 438 HB3 0.08 -0.16 0.17 -0.04 1.64 1.69 2v83A1 LEU 438 HG 0.09 -0.00 -0.15 -0.04 1.64 1.54 2v83A1 LEU 438 HD13 0.07 0.02 0.08 -0.04 0.93 1.05 2v83A1 LEU 438 HD23 0.04 -0.00 -0.02 -0.04 0.89 0.87 2v83A1 ASN 439 H 0.11 0.10 0.18 -0.55 8.53 8.37 2v83A1 ASN 439 HA 0.41 0.31 0.95 -0.75 4.76 5.67 2v83A1 ASN 439 HB2 0.05 -0.02 0.06 -0.04 2.88 2.93 2v83A1 ASN 439 HB3 0.12 0.04 0.14 -0.04 2.79 3.04 2v83A1 ASN 439 HD21 0.05 0.03 -0.05 -0.04 7.03 7.03 2v83A1 ASN 439 HD22 0.05 -0.01 -0.01 -0.04 7.74 7.72 2v83A1 LYS 440 H 0.02 -0.06 0.06 -0.55 8.42 7.89 2v83A1 LYS 440 HA -0.81 0.27 0.80 -0.75 4.32 3.82 2v83A1 LYS 440 HB2 -0.38 -0.10 -0.01 -0.04 1.87 1.34 2v83A1 LYS 440 HB3 -0.87 0.11 -0.06 -0.04 1.79 0.93 2v83A1 LYS 440 HG2 -0.92 0.03 0.04 -0.04 1.46 0.57 2v83A1 LYS 440 HG3 -0.31 0.07 -0.32 -0.04 1.46 0.86 2v83A1 LYS 440 HD2 -0.64 -0.03 -0.05 -0.04 1.69 0.93 2v83A1 LYS 440 HD3 -1.46 0.00 -0.02 -0.04 1.68 0.17 2v83A1 LYS 440 HE2 -0.18 -0.03 -0.09 -0.04 2.99 2.66 2v83A1 LYS 440 HE3 -0.21 -0.00 -0.03 -0.04 2.99 2.71 2v83A1 PRO 441 HA 0.07 -0.05 0.57 -0.51 4.44 4.52 2v83A1 PRO 441 HB2 -0.15 0.01 0.01 -0.04 2.28 2.11 2v83A1 PRO 441 HB3 -1.01 0.01 0.04 -0.04 2.02 1.02 2v83A1 PRO 441 HG2 -0.33 0.05 0.10 -0.04 2.03 1.81 2v83A1 PRO 441 HG3 -1.08 0.11 0.03 -0.04 2.03 1.05 2v83A1 PRO 441 HD2 -1.21 0.10 0.18 -0.04 3.68 2.72 2v83A1 PRO 441 HD3 -1.77 0.19 0.07 -0.04 3.65 2.10 2v83A1 ALA 442 H 0.28 0.01 0.21 -0.55 8.40 8.36 2v83A1 ALA 442 HA 0.06 0.15 0.46 -0.75 4.34 4.25 2v83A1 ALA 442 HB3 0.02 -0.01 0.10 -0.04 1.41 1.47 2v83A1 MET 443 H 0.03 0.26 0.25 -0.55 8.47 8.46 2v83A1 MET 443 HA 0.08 0.03 1.11 -0.75 4.52 4.98 2v83A1 MET 443 HB2 -0.13 -0.01 0.01 -0.04 2.15 1.97 2v83A1 MET 443 HB3 0.17 0.05 0.02 -0.04 2.03 2.23 2v83A1 MET 443 HG2 0.01 -0.07 -0.23 -0.04 2.63 2.29 2v83A1 MET 443 HG3 -0.06 0.19 -0.35 -0.04 2.56 2.29 2v83A1 MET 443 HE3 -0.41 -0.00 -0.23 -0.04 2.10 1.41 2v83A1 ILE 444 H 0.12 0.58 0.32 -0.55 8.25 8.71 2v83A1 ILE 444 HA 0.10 0.23 0.89 -0.75 4.18 4.64 2v83A1 ILE 444 HB -0.19 -0.03 -0.15 -0.04 1.89 1.48 2v83A1 ILE 444 HG12 -0.22 0.10 -0.17 -0.04 1.49 1.16 2v83A1 ILE 444 HG13 -0.14 0.05 0.08 -0.04 1.21 1.16 2v83A1 ILE 444 HG23 -0.29 -0.01 -0.19 -0.04 0.93 0.39 2v83A1 ILE 444 HD13 -0.71 0.00 -0.09 -0.04 0.88 0.05 2v83A1 TYR 445 H -0.18 0.21 0.11 -0.55 8.29 7.88 2v83A1 TYR 445 HA -0.87 0.13 0.84 -0.75 4.56 3.90 2v83A1 TYR 445 HB2 -1.79 -0.02 0.01 -0.04 3.06 1.22 2v83A1 TYR 445 HB3 -0.59 0.02 0.11 -0.04 2.98 2.48 2v83A1 TYR 445 HD2 -1.49 -0.07 -0.21 -0.04 7.15 5.34 2v83A1 TYR 445 HE2 -0.30 -0.00 -0.14 -0.04 6.85 6.37 2v83A1 CYS 446 H -0.91 0.73 0.43 -0.55 8.50 8.20 2v83A1 CYS 446 HA -0.36 0.25 0.68 -0.75 4.58 4.39 2v83A1 CYS 446 HB2 -0.45 -0.06 0.08 -0.04 2.97 2.49 2v83A1 CYS 446 HB3 -1.07 0.14 0.24 -0.04 2.97 2.24 2v83A1 SER 447 H -0.65 0.63 0.35 -0.55 8.46 8.25 2v83A1 SER 447 HA -0.27 0.17 0.55 -0.75 4.49 4.18 2v83A1 SER 447 HB2 -0.73 -0.01 0.07 -0.04 3.95 3.23 2v83A1 SER 447 HB3 -0.11 0.02 0.14 -0.04 3.93 3.93 2v83A1 HIS 448 H 0.03 -0.06 -0.39 -0.55 8.41 7.45 2v83A1 HIS 448 HA 0.13 0.09 0.43 -0.75 4.63 4.52 2v83A1 HIS 448 HB2 0.21 -0.04 0.05 -0.04 3.26 3.45 2v83A1 HIS 448 HB3 0.06 -0.05 0.01 -0.04 3.20 3.17 2v83A1 HIS 448 HD2 -0.09 0.11 0.01 -0.04 6.97 6.95 2v83A1 HIS 448 HE1 -0.31 -0.01 -0.04 -0.04 7.75 7.34 2v83A1 GLY 449 H -0.52 0.12 0.17 -0.55 8.43 7.65 2v83A1 GLY 449 HA2 -0.25 0.04 0.35 -0.51 4.01 3.64 2v83A1 GLY 449 HA3 -0.28 -0.05 0.40 -0.51 4.01 3.58 2v83A1 ASP 450 H -0.05 0.07 0.21 -0.55 8.40 8.08 2v83A1 ASP 450 HA -0.00 0.04 0.46 -0.75 4.63 4.38 2v83A1 ASP 450 HB2 0.02 0.04 0.12 -0.04 2.71 2.85 2v83A1 ASP 450 HB3 0.03 0.00 0.10 -0.04 2.70 2.80 2v83A1 GLY 451 H 0.00 0.27 -0.16 -0.55 8.43 8.00 2v83A1 GLY 451 HA2 -0.19 0.12 0.27 -0.51 4.01 3.70 2v83A1 GLY 451 HA3 -0.09 0.11 0.70 -0.51 4.01 4.21 2v83A1 HIS 452 H -0.83 0.50 0.34 -0.55 8.41 7.88 2v83A1 HIS 452 HA -0.02 0.07 0.46 -0.75 4.63 4.39 2v83A1 HIS 452 HB2 0.01 0.01 0.12 -0.04 3.26 3.37 2v83A1 HIS 452 HB3 -0.01 0.18 -0.10 -0.04 3.20 3.23 2v83A1 HIS 452 HD2 -0.01 0.05 -0.13 -0.04 6.97 6.84 2v83A1 HIS 452 HE1 -0.13 -0.04 -0.04 -0.04 7.75 7.50 2v83A1 TRP 453 H 0.27 0.18 0.17 -0.55 7.97 8.04 2v83A1 TRP 453 HA -0.18 0.17 0.96 -0.75 4.62 4.81 2v83A1 TRP 453 HB2 -0.12 0.02 0.09 -0.04 3.23 3.18 2v83A1 TRP 453 HB3 -0.17 0.02 -0.07 -0.04 3.23 2.97 2v83A1 TRP 453 HD1 0.05 0.00 -0.03 -0.04 7.22 7.20 2v83A1 TRP 453 HE1 -0.01 0.03 -0.08 -0.04 10.20 10.11 2v83A1 TRP 453 HE3 -0.09 -0.02 -0.35 -0.04 7.59 7.09 2v83A1 TRP 453 HZ2 -0.17 0.02 -0.06 -0.04 7.44 7.19 2v83A1 TRP 453 HZ3 -0.06 0.08 -0.25 -0.04 7.13 6.86 2v83A1 TRP 453 HH2 -0.10 0.03 -0.06 -0.04 7.19 7.03 2v83A1 VAL 454 H 0.03 0.57 0.36 -0.55 8.24 8.65 2v83A1 VAL 454 HA -0.09 0.19 0.91 -0.75 4.13 4.39 2v83A1 VAL 454 HB 0.04 -0.04 0.01 -0.04 2.12 2.09 2v83A1 VAL 454 HG13 -0.04 0.03 -0.17 -0.04 0.97 0.76 2v83A1 VAL 454 HG23 0.03 -0.01 -0.11 -0.04 0.95 0.83 2v83A1 HIS 455 H -0.05 0.10 0.16 -0.55 8.41 8.08 2v83A1 HIS 455 HA 0.04 0.30 0.77 -0.75 4.63 4.98 2v83A1 HIS 455 HB2 0.07 -0.16 0.21 -0.04 3.26 3.35 2v83A1 HIS 455 HB3 0.09 -0.02 0.12 -0.04 3.20 3.36 2v83A1 HIS 455 HD2 -0.14 0.06 -0.03 -0.04 6.97 6.82 2v83A1 HIS 455 HE1 0.05 0.56 0.20 -0.04 7.75 8.52 2v83A1 ALA 456 H 0.14 0.58 0.22 -0.55 8.40 8.80 2v83A1 ALA 456 HA 0.04 0.08 0.29 -0.75 4.34 4.00 2v83A1 ALA 456 HB3 -0.03 0.02 -0.05 -0.04 1.41 1.31 2v83A1 GLN 457 H 0.33 0.14 -0.15 -0.55 8.47 8.25 2v83A1 GLN 457 HA 0.15 0.13 0.39 -0.75 4.36 4.27 2v83A1 GLN 457 HB2 0.16 -0.04 0.11 -0.04 2.15 2.33 2v83A1 GLN 457 HB3 0.02 0.01 -0.01 -0.04 2.02 2.00 2v83A1 GLN 457 HG2 -0.46 0.04 -0.02 -0.04 2.40 1.92 2v83A1 GLN 457 HG3 -1.12 0.01 0.04 -0.04 2.39 1.28 2v83A1 GLN 457 HE21 -0.49 0.08 -0.02 -0.04 6.97 6.50 2v83A1 GLN 457 HE22 -0.89 0.01 -0.02 -0.04 7.69 6.75 2v83A1 CYS 458 H 0.16 0.15 -0.33 -0.55 8.50 7.93 2v83A1 CYS 458 HA 0.05 0.13 0.42 -0.75 4.58 4.42 2v83A1 CYS 458 HB2 0.15 0.16 0.08 -0.04 2.97 3.32 2v83A1 CYS 458 HB3 0.10 0.01 0.04 -0.04 2.97 3.08 2v83A1 MET 459 H 0.11 0.34 -0.53 -0.55 8.47 7.85 2v83A1 MET 459 HA 0.09 0.10 0.67 -0.75 4.52 4.62 2v83A1 MET 459 HB2 0.11 0.10 0.04 -0.04 2.15 2.36 2v83A1 MET 459 HB3 0.19 -0.03 0.09 -0.04 2.03 2.24 2v83A1 MET 459 HG2 0.11 0.14 -0.13 -0.04 2.63 2.71 2v83A1 MET 459 HG3 0.19 -0.01 -0.11 -0.04 2.56 2.59 2v83A1 MET 459 HE3 0.07 0.07 -0.24 -0.04 2.10 1.95 2v83A1 ASP 460 H 0.07 0.36 -0.38 -0.55 8.40 7.91 2v83A1 ASP 460 HA 0.06 0.06 0.27 -0.75 4.63 4.26 2v83A1 ASP 460 HB2 0.06 0.20 0.10 -0.04 2.71 3.04 2v83A1 ASP 460 HB3 0.05 -0.07 0.15 -0.04 2.70 2.80 2v83A1 LEU 461 H 0.15 0.22 -0.21 -0.55 8.37 7.98 2v83A1 LEU 461 HA 0.10 0.10 0.54 -0.75 4.35 4.34 2v83A1 LEU 461 HB2 0.11 -0.04 0.00 -0.04 1.64 1.67 2v83A1 LEU 461 HB3 0.03 -0.00 -0.11 -0.04 1.64 1.52 2v83A1 LEU 461 HG 0.08 0.04 -0.15 -0.04 1.64 1.57 2v83A1 LEU 461 HD13 -0.25 -0.02 -0.08 -0.04 0.93 0.54 2v83A1 LEU 461 HD23 0.06 0.01 -0.09 -0.04 0.89 0.84 2v83A1 GLU 462 H 0.09 0.16 0.17 -0.55 8.60 8.48 2v83A1 GLU 462 HA 0.18 0.14 0.50 -0.75 4.29 4.36 2v83A1 GLU 462 HB2 0.05 -0.05 0.13 -0.04 2.09 2.18 2v83A1 GLU 462 HB3 0.05 -0.07 0.10 -0.04 1.99 2.04 2v83A1 GLU 462 HG2 0.07 0.04 0.05 -0.04 2.34 2.46 2v83A1 GLU 462 HG3 0.08 0.13 0.06 -0.04 2.34 2.57 2v83A1 GLU 463 H 0.16 0.21 0.16 -0.55 8.60 8.59 2v83A1 GLU 463 HA 0.15 0.08 0.35 -0.75 4.29 4.12 2v83A1 GLU 463 HB2 0.25 0.06 0.18 -0.04 2.09 2.55 2v83A1 GLU 463 HB3 0.06 0.02 0.16 -0.04 1.99 2.19 2v83A1 GLU 463 HG2 0.02 0.06 -0.19 -0.04 2.34 2.18 2v83A1 GLU 463 HG3 0.08 -0.03 0.07 -0.04 2.34 2.42 2v83A1 ARG 464 H -0.04 0.14 -0.10 -0.55 8.46 7.91 2v83A1 ARG 464 HA -0.22 0.09 0.38 -0.75 4.34 3.84 2v83A1 ARG 464 HB2 -0.28 0.07 0.06 -0.04 1.90 1.71 2v83A1 ARG 464 HB3 -0.07 0.02 0.10 -0.04 1.80 1.80 2v83A1 ARG 464 HG2 -0.05 -0.10 -0.00 -0.04 1.67 1.48 2v83A1 ARG 464 HG3 -0.17 0.07 -0.24 -0.04 1.67 1.29 2v83A1 ARG 464 HD2 0.09 0.04 -0.05 -0.04 3.22 3.26 2v83A1 ARG 464 HD3 0.02 0.02 -0.00 -0.04 3.22 3.21 2v83A1 THR 465 H -0.10 0.15 -0.41 -0.55 8.28 7.36 2v83A1 THR 465 HA -0.12 0.09 0.39 -0.75 4.39 3.99 2v83A1 THR 465 HB -0.01 0.09 0.04 -0.04 4.32 4.41 2v83A1 THR 465 HG23 0.04 0.02 -0.05 -0.04 1.22 1.18 2v83A1 LEU 466 H -0.09 0.38 -0.19 -0.55 8.37 7.92 2v83A1 LEU 466 HA -0.15 0.04 0.33 -0.75 4.35 3.81 2v83A1 LEU 466 HB2 -0.20 0.05 0.02 -0.04 1.64 1.46 2v83A1 LEU 466 HB3 -0.23 0.04 0.05 -0.04 1.64 1.46 2v83A1 LEU 466 HG -0.30 -0.04 -0.08 -0.04 1.64 1.18 2v83A1 LEU 466 HD13 -0.72 -0.02 -0.07 -0.04 0.93 0.08 2v83A1 LEU 466 HD23 -0.17 0.02 -0.09 -0.04 0.89 0.61 2v83A1 ILE 467 H -0.14 0.56 -0.08 -0.55 8.25 8.05 2v83A1 ILE 467 HA -0.04 0.03 0.36 -0.75 4.18 3.78 2v83A1 ILE 467 HB -0.09 0.07 0.10 -0.04 1.89 1.93 2v83A1 ILE 467 HG12 -0.08 0.26 0.06 -0.04 1.49 1.69 2v83A1 ILE 467 HG13 -0.03 -0.05 -0.04 -0.04 1.21 1.05 2v83A1 ILE 467 HG23 0.04 0.00 -0.07 -0.04 0.93 0.86 2v83A1 ILE 467 HD13 -0.03 -0.02 -0.03 -0.04 0.88 0.75 2v83A1 HIS 468 H -0.16 0.54 -0.18 -0.55 8.41 8.07 2v83A1 HIS 468 HA -0.00 0.02 0.41 -0.75 4.63 4.31 2v83A1 HIS 468 HB2 0.00 0.07 0.14 -0.04 3.26 3.44 2v83A1 HIS 468 HB3 0.01 -0.04 0.02 -0.04 3.20 3.15 2v83A1 HIS 468 HD2 0.00 -0.06 -0.08 -0.04 6.97 6.79 2v83A1 HIS 468 HE1 0.02 -0.05 -0.06 -0.04 7.75 7.62 2v83A1 LEU 469 H 0.02 0.50 -0.23 -0.55 8.37 8.11 2v83A1 LEU 469 HA 0.03 -0.00 0.40 -0.75 4.35 4.03 2v83A1 LEU 469 HB2 -0.08 0.13 0.19 -0.04 1.64 1.83 2v83A1 LEU 469 HB3 -0.07 -0.03 -0.02 -0.04 1.64 1.48 2v83A1 LEU 469 HG 0.03 -0.02 0.02 -0.04 1.64 1.63 2v83A1 LEU 469 HD13 -0.15 -0.03 -0.13 -0.04 0.93 0.58 2v83A1 LEU 469 HD23 0.08 -0.01 -0.07 -0.04 0.89 0.84 2v83A1 SER 470 H -0.01 0.36 -0.21 -0.55 8.46 8.05 2v83A1 SER 470 HA -0.00 0.05 0.45 -0.75 4.49 4.24 2v83A1 SER 470 HB2 0.00 -0.06 0.10 -0.04 3.95 3.95 2v83A1 SER 470 HB3 -0.03 -0.03 0.10 -0.04 3.93 3.93 2v83A1 GLU 471 H 0.04 0.29 -0.35 -0.55 8.60 8.04 2v83A1 GLU 471 HA 0.02 0.11 0.77 -0.75 4.29 4.43 2v83A1 GLU 471 HB2 0.04 0.02 0.08 -0.04 2.09 2.20 2v83A1 GLU 471 HB3 0.02 -0.09 0.14 -0.04 1.99 2.03 2v83A1 GLU 471 HG2 0.03 -0.04 -0.03 -0.04 2.34 2.25 2v83A1 GLU 471 HG3 0.04 0.24 0.02 -0.04 2.34 2.59 2v83A1 GLY 472 H 0.02 0.32 -0.26 -0.55 8.43 7.97 2v83A1 GLY 472 HA2 0.01 0.16 0.97 -0.51 4.01 4.63 2v83A1 GLY 472 HA3 0.02 -0.07 0.36 -0.51 4.01 3.81 2v83A1 SER 473 H 0.01 0.07 0.15 -0.55 8.46 8.15 2v83A1 SER 473 HA 0.00 0.26 0.81 -0.75 4.49 4.81 2v83A1 SER 473 HB2 0.00 -0.00 0.14 -0.04 3.95 4.05 2v83A1 SER 473 HB3 0.00 0.02 0.01 -0.04 3.93 3.93 2v83A1 ASN 474 H 0.02 -0.01 -0.08 -0.55 8.53 7.92 2v83A1 ASN 474 HA 0.03 -0.01 0.47 -0.75 4.76 4.51 2v83A1 ASN 474 HB2 0.05 -0.01 0.08 -0.04 2.88 2.95 2v83A1 ASN 474 HB3 0.06 0.14 -0.01 -0.04 2.79 2.94 2v83A1 ASN 474 HD21 0.02 0.00 0.02 -0.04 7.03 7.04 2v83A1 ASN 474 HD22 0.03 -0.02 0.06 -0.04 7.74 7.77 2v83A1 LYS 475 H 0.05 0.03 0.18 -0.55 8.42 8.13 2v83A1 LYS 475 HA -0.03 0.15 0.54 -0.75 4.32 4.22 2v83A1 LYS 475 HB2 0.08 -0.04 0.09 -0.04 1.87 1.95 2v83A1 LYS 475 HB3 -0.23 -0.01 0.03 -0.04 1.79 1.53 2v83A1 LYS 475 HG2 -0.04 0.04 0.05 -0.04 1.46 1.47 2v83A1 LYS 475 HG3 0.01 0.03 0.07 -0.04 1.46 1.53 2v83A1 LYS 475 HD2 0.10 -0.03 0.02 -0.04 1.69 1.73 2v83A1 LYS 475 HD3 0.03 0.00 0.01 -0.04 1.68 1.68 2v83A1 LYS 475 HE2 0.01 0.03 0.02 -0.04 2.99 3.00 2v83A1 LYS 475 HE3 0.02 -0.00 0.02 -0.04 2.99 2.98 2v83A1 TYR 476 H -0.17 0.23 0.23 -0.55 8.29 8.03 2v83A1 TYR 476 HA -0.06 0.19 0.92 -0.75 4.56 4.85 2v83A1 TYR 476 HB2 -0.08 0.08 -0.11 -0.04 3.06 2.90 2v83A1 TYR 476 HB3 -0.18 0.20 0.06 -0.04 2.98 3.02 2v83A1 TYR 476 HD2 -0.10 0.05 -0.29 -0.04 7.15 6.77 2v83A1 TYR 476 HE2 -0.04 -0.04 -0.17 -0.04 6.85 6.56 2v83A1 TYR 477 H -0.66 0.32 0.10 -0.55 8.29 7.49 2v83A1 TYR 477 HA -0.29 -0.00 0.88 -0.75 4.56 4.39 2v83A1 TYR 477 HB2 -0.20 0.04 0.01 -0.04 3.06 2.86 2v83A1 TYR 477 HB3 -0.11 0.04 -0.26 -0.04 2.98 2.61 2v83A1 TYR 477 HD2 -0.02 -0.02 -0.17 -0.04 7.15 6.90 2v83A1 TYR 477 HE2 -0.01 0.03 -0.26 -0.04 6.85 6.57 2v83A1 CYS 478 H -0.18 0.10 0.08 -0.55 8.50 7.95 2v83A1 CYS 478 HA -0.16 0.15 0.41 -0.75 4.58 4.22 2v83A1 CYS 478 HB2 -0.00 0.01 0.09 -0.04 2.97 3.03 2v83A1 CYS 478 HB3 -0.06 0.09 0.06 -0.04 2.97 3.02 2v83A1 ASN 479 H 0.01 0.18 0.15 -0.55 8.53 8.33 2v83A1 ASN 479 HA -0.02 0.12 0.35 -0.75 4.76 4.45 2v83A1 ASN 479 HB2 0.00 -0.03 0.06 -0.04 2.88 2.88 2v83A1 ASN 479 HB3 0.00 0.06 0.09 -0.04 2.79 2.90 2v83A1 ASN 479 HD21 0.10 0.12 0.06 -0.04 7.03 7.27 2v83A1 ASN 479 HD22 0.04 -0.01 0.05 -0.04 7.74 7.78 2v83A1 GLU 480 H -0.13 -0.06 -0.51 -0.55 8.60 7.35 2v83A1 GLU 480 HA -0.09 0.17 0.58 -0.75 4.29 4.20 2v83A1 GLU 480 HB2 -0.42 -0.08 0.03 -0.04 2.09 1.58 2v83A1 GLU 480 HB3 -0.31 0.07 -0.03 -0.04 1.99 1.68 2v83A1 GLU 480 HG2 -0.09 0.06 0.02 -0.04 2.34 2.29 2v83A1 GLU 480 HG3 -0.09 -0.08 -0.03 -0.04 2.34 2.10 2v83A1 HIS 481 H -0.14 0.17 -0.14 -0.55 8.41 7.77 2v83A1 HIS 481 HA -0.21 0.33 0.92 -0.75 4.63 4.91 2v83A1 HIS 481 HB2 -0.02 -0.15 0.03 -0.04 3.26 3.08 2v83A1 HIS 481 HB3 -0.26 0.04 0.07 -0.04 3.20 3.01 2v83A1 HIS 481 HD2 -0.37 0.20 -0.25 -0.04 6.97 6.50 2v83A1 HIS 481 HE1 -0.45 0.04 -0.07 -0.04 7.75 7.22 2v83A1 VAL 482 H -0.02 0.29 -0.20 -0.55 8.24 7.75 2v83A1 VAL 482 HA -0.05 -0.05 0.15 -0.75 4.13 3.42 2v83A1 VAL 482 HB -0.03 0.01 -0.12 -0.04 2.12 1.94 2v83A1 VAL 482 HG13 -0.03 -0.02 -0.00 -0.04 0.97 0.88 2v83A1 VAL 482 HG23 -0.04 0.05 -0.17 -0.04 0.95 0.74 2v83A1 GLN 483 H -0.04 0.06 -0.44 -0.55 8.47 7.51 2v83A1 GLN 483 HA -0.06 0.06 0.73 -0.75 4.36 4.33 2v83A1 GLN 483 HB2 -0.03 0.03 -0.02 -0.04 2.15 2.09 2v83A1 GLN 483 HB3 -0.03 0.06 0.02 -0.04 2.02 2.02 2v83A1 GLN 483 HG2 -0.03 -0.03 -0.14 -0.04 2.40 2.16 2v83A1 GLN 483 HG3 -0.03 -0.03 -0.06 -0.04 2.39 2.23 2v83A1 GLN 483 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.87 2v83A1 GLN 483 HE22 -0.01 0.00 -0.02 -0.04 7.69 7.61 2v83A1 ILE 484 H -0.06 0.01 0.07 -0.55 8.25 7.72 2v83A1 ILE 484 HA -0.04 0.08 0.47 -0.75 4.18 3.94