============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 11 0.840 21.740 -3.092 2.970 -99.200 -91.000 TYR 14 0.840 28.665 -1.165 -9.327 -99.200 -91.000 PHE 20 1.000 29.800 0.032 -3.054 -99.200 -91.000 PHE 30 1.000 23.631 9.172 -3.787 -99.200 -91.000 TRP 34 1.040 32.652 5.355 -10.406 -99.200 -91.000 TRP6 34 1.020 33.205 4.776 -12.616 -99.200 -91.000 HIS 58 0.900 17.951 12.922 3.073 -99.200 -91.000 PHE 63 1.000 28.762 7.733 1.744 -99.200 -91.000 PHE 68 1.000 37.154 3.984 5.111 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bosJ1 THR 2501 HA -0.01 -0.03 0.14 -0.75 4.39 3.74 1bosJ1 THR 2501 HB -0.01 -0.04 -0.10 -0.04 4.32 4.14 1bosJ1 THR 2501 HG23 -0.01 0.01 -0.20 -0.04 1.22 0.98 1bosJ1 PRO 2502 HA -0.02 0.02 0.47 -0.51 4.44 4.41 1bosJ1 PRO 2502 HB2 -0.01 0.19 0.05 -0.04 2.28 2.46 1bosJ1 PRO 2502 HB3 -0.01 -0.02 0.10 -0.04 2.02 2.05 1bosJ1 PRO 2502 HG2 -0.01 0.12 -0.03 -0.04 2.03 2.07 1bosJ1 PRO 2502 HG3 -0.00 0.01 0.05 -0.04 2.03 2.05 1bosJ1 PRO 2502 HD2 -0.01 -0.01 0.05 -0.04 3.68 3.67 1bosJ1 PRO 2502 HD3 -0.01 0.13 0.07 -0.04 3.65 3.80 1bosJ1 ASP 2503 H -0.02 0.06 0.15 -0.55 8.40 8.03 1bosJ1 ASP 2503 HA -0.05 0.04 0.50 -0.75 4.63 4.36 1bosJ1 ASP 2503 HB2 -0.03 -0.01 0.07 -0.04 2.71 2.69 1bosJ1 ASP 2503 HB3 -0.04 -0.00 -0.09 -0.04 2.70 2.52 1bosJ1 CYS 2504 H -0.08 0.42 0.32 -0.55 8.50 8.61 1bosJ1 CYS 2504 HA -0.04 0.16 0.82 -0.75 4.58 4.77 1bosJ1 CYS 2504 HB2 -0.06 0.09 -0.03 -0.04 2.97 2.94 1bosJ1 CYS 2504 HB3 -0.10 0.16 0.10 -0.04 2.97 3.08 1bosJ1 VAL 2505 H -0.11 0.32 0.31 -0.55 8.24 8.22 1bosJ1 VAL 2505 HA -0.06 0.22 0.85 -0.75 4.13 4.38 1bosJ1 VAL 2505 HB -0.09 0.01 -0.26 -0.04 2.12 1.73 1bosJ1 VAL 2505 HG13 -0.06 0.02 -0.02 -0.04 0.97 0.87 1bosJ1 VAL 2505 HG23 -0.15 -0.01 -0.11 -0.04 0.95 0.64 1bosJ1 THR 2506 H -0.06 0.30 0.18 -0.55 8.28 8.16 1bosJ1 THR 2506 HA -0.08 0.38 1.05 -0.75 4.39 4.98 1bosJ1 THR 2506 HB -0.04 -0.02 0.07 -0.04 4.32 4.29 1bosJ1 THR 2506 HG23 -0.04 0.01 -0.10 -0.04 1.22 1.05 1bosJ1 GLY 2507 H -0.06 0.60 0.34 -0.55 8.43 8.76 1bosJ1 GLY 2507 HA2 -0.03 0.04 0.30 -0.51 4.01 3.81 1bosJ1 GLY 2507 HA3 -0.04 0.04 0.65 -0.51 4.01 4.14 1bosJ1 LYS 2508 H -0.02 0.11 0.19 -0.55 8.42 8.15 1bosJ1 LYS 2508 HA -0.00 0.33 0.80 -0.75 4.32 4.69 1bosJ1 LYS 2508 HB2 -0.00 -0.06 0.05 -0.04 1.87 1.81 1bosJ1 LYS 2508 HB3 0.01 0.13 0.06 -0.04 1.79 1.95 1bosJ1 LYS 2508 HG2 0.00 0.08 -0.12 -0.04 1.46 1.38 1bosJ1 LYS 2508 HG3 -0.00 -0.12 0.03 -0.04 1.46 1.33 1bosJ1 LYS 2508 HD2 0.01 -0.06 0.01 -0.04 1.69 1.61 1bosJ1 LYS 2508 HD3 0.01 0.09 0.00 -0.04 1.68 1.75 1bosJ1 LYS 2508 HE2 0.00 -0.11 0.00 -0.04 2.99 2.85 1bosJ1 LYS 2508 HE3 0.01 0.02 0.03 -0.04 2.99 3.01 1bosJ1 VAL 2509 H 0.01 0.22 0.08 -0.55 8.24 8.00 1bosJ1 VAL 2509 HA -0.06 0.09 0.57 -0.75 4.13 3.98 1bosJ1 VAL 2509 HB 0.04 0.03 0.09 -0.04 2.12 2.23 1bosJ1 VAL 2509 HG13 0.01 -0.02 -0.22 -0.04 0.97 0.69 1bosJ1 VAL 2509 HG23 0.03 0.00 -0.09 -0.04 0.95 0.85 1bosJ1 GLU 2510 H -0.11 0.60 0.39 -0.55 8.60 8.93 1bosJ1 GLU 2510 HA 0.01 0.09 0.63 -0.75 4.29 4.28 1bosJ1 GLU 2510 HB2 -0.12 0.10 0.15 -0.04 2.09 2.17 1bosJ1 GLU 2510 HB3 -0.02 -0.04 -0.05 -0.04 1.99 1.84 1bosJ1 GLU 2510 HG2 0.07 -0.02 0.01 -0.04 2.34 2.36 1bosJ1 GLU 2510 HG3 0.01 -0.00 0.03 -0.04 2.34 2.33 1bosJ1 TYR 2511 H -0.28 0.22 0.21 -0.55 8.29 7.89 1bosJ1 TYR 2511 HA 0.01 0.13 0.38 -0.75 4.56 4.32 1bosJ1 TYR 2511 HB2 -0.01 0.06 0.09 -0.04 3.06 3.16 1bosJ1 TYR 2511 HB3 -0.00 0.11 -0.00 -0.04 2.98 3.05 1bosJ1 TYR 2511 HD2 -0.02 0.05 -0.39 -0.04 7.15 6.75 1bosJ1 TYR 2511 HE2 -0.01 -0.00 -0.17 -0.04 6.85 6.62 1bosJ1 THR 2512 H 0.14 0.23 0.16 -0.55 8.28 8.25 1bosJ1 THR 2512 HA -0.11 0.29 0.92 -0.75 4.39 4.74 1bosJ1 THR 2512 HB -0.43 0.02 0.03 -0.04 4.32 3.90 1bosJ1 THR 2512 HG23 0.13 -0.01 -0.19 -0.04 1.22 1.10 1bosJ1 LYS 2513 H -0.45 0.57 0.27 -0.55 8.42 8.27 1bosJ1 LYS 2513 HA -0.03 0.14 0.80 -0.75 4.32 4.48 1bosJ1 LYS 2513 HB2 0.05 0.06 -0.23 -0.04 1.87 1.71 1bosJ1 LYS 2513 HB3 -0.02 -0.10 -0.02 -0.04 1.79 1.61 1bosJ1 LYS 2513 HG2 -0.01 0.09 -0.35 -0.04 1.46 1.15 1bosJ1 LYS 2513 HG3 -0.00 0.03 0.02 -0.04 1.46 1.47 1bosJ1 LYS 2513 HD2 -0.00 0.01 -0.09 -0.04 1.69 1.57 1bosJ1 LYS 2513 HD3 0.02 -0.06 -0.13 -0.04 1.68 1.46 1bosJ1 LYS 2513 HE2 -0.00 0.05 -0.02 -0.04 2.99 2.97 1bosJ1 LYS 2513 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1bosJ1 TYR 2514 H 0.13 0.18 0.14 -0.55 8.29 8.19 1bosJ1 TYR 2514 HA 0.15 0.14 0.79 -0.75 4.56 4.89 1bosJ1 TYR 2514 HB2 0.13 -0.02 0.08 -0.04 3.06 3.21 1bosJ1 TYR 2514 HB3 0.04 -0.00 0.09 -0.04 2.98 3.06 1bosJ1 TYR 2514 HD2 0.13 -0.04 -0.13 -0.04 7.15 7.08 1bosJ1 TYR 2514 HE2 -0.13 -0.02 -0.01 -0.04 6.85 6.64 1bosJ1 ASN 2515 H -0.41 0.56 0.25 -0.55 8.53 8.38 1bosJ1 ASN 2515 HA -0.01 0.20 0.73 -0.75 4.76 4.93 1bosJ1 ASN 2515 HB2 -0.11 -0.02 -0.06 -0.04 2.88 2.65 1bosJ1 ASN 2515 HB3 -0.06 -0.10 -0.02 -0.04 2.79 2.57 1bosJ1 ASN 2515 HD21 0.00 0.03 -0.29 -0.04 7.03 6.73 1bosJ1 ASN 2515 HD22 -0.03 -0.08 -0.35 -0.04 7.74 7.23 1bosJ1 ASP 2516 H -0.00 0.18 0.13 -0.55 8.40 8.16 1bosJ1 ASP 2516 HA 0.07 0.12 0.24 -0.75 4.63 4.31 1bosJ1 ASP 2516 HB2 0.02 0.03 0.13 -0.04 2.71 2.85 1bosJ1 ASP 2516 HB3 0.01 -0.00 0.07 -0.04 2.70 2.74 1bosJ1 ASP 2517 H -0.02 0.01 -0.38 -0.55 8.40 7.47 1bosJ1 ASP 2517 HA 0.05 0.23 0.78 -0.75 4.63 4.94 1bosJ1 ASP 2517 HB2 0.04 0.05 0.16 -0.04 2.71 2.91 1bosJ1 ASP 2517 HB3 0.01 0.01 0.00 -0.04 2.70 2.68 1bosJ1 ASP 2518 H -0.02 0.42 -0.30 -0.55 8.40 7.95 1bosJ1 ASP 2518 HA -0.42 0.07 0.32 -0.75 4.63 3.85 1bosJ1 ASP 2518 HB2 0.35 0.18 -0.09 -0.04 2.71 3.11 1bosJ1 ASP 2518 HB3 -0.14 -0.06 0.18 -0.04 2.70 2.65 1bosJ1 THR 2519 H -0.04 -0.09 -0.42 -0.55 8.28 7.17 1bosJ1 THR 2519 HA 0.15 0.20 0.88 -0.75 4.39 4.87 1bosJ1 THR 2519 HB 0.29 0.07 0.02 -0.04 4.32 4.66 1bosJ1 THR 2519 HG23 0.13 0.01 -0.05 -0.04 1.22 1.27 1bosJ1 PHE 2520 H 0.21 0.48 0.30 -0.55 8.34 8.78 1bosJ1 PHE 2520 HA -0.07 0.24 1.00 -0.75 4.62 5.03 1bosJ1 PHE 2520 HB2 -0.05 0.01 -0.21 -0.04 3.15 2.85 1bosJ1 PHE 2520 HB3 0.03 -0.07 0.05 -0.04 3.06 3.02 1bosJ1 PHE 2520 HD2 0.06 -0.03 -0.13 -0.04 7.28 7.14 1bosJ1 PHE 2520 HE2 0.15 -0.03 -0.12 -0.04 7.38 7.34 1bosJ1 PHE 2520 HZ 0.10 -0.01 -0.08 -0.04 7.32 7.28 1bosJ1 THR 2521 H -0.26 0.67 0.35 -0.55 8.28 8.49 1bosJ1 THR 2521 HA 0.13 0.28 1.06 -0.75 4.39 5.10 1bosJ1 THR 2521 HB -0.02 -0.05 0.04 -0.04 4.32 4.25 1bosJ1 THR 2521 HG23 0.08 0.02 -0.20 -0.04 1.22 1.08 1bosJ1 VAL 2522 H 0.07 0.65 0.37 -0.55 8.24 8.78 1bosJ1 VAL 2522 HA -0.11 0.23 0.85 -0.75 4.13 4.34 1bosJ1 VAL 2522 HB 0.21 -0.04 -0.26 -0.04 2.12 1.98 1bosJ1 VAL 2522 HG13 -0.10 -0.02 -0.23 -0.04 0.97 0.58 1bosJ1 VAL 2522 HG23 0.07 0.01 -0.08 -0.04 0.95 0.90 1bosJ1 LYS 2523 H -0.34 0.48 0.27 -0.55 8.42 8.27 1bosJ1 LYS 2523 HA -0.23 0.30 1.06 -0.75 4.32 4.70 1bosJ1 LYS 2523 HB2 -0.85 -0.01 -0.02 -0.04 1.87 0.95 1bosJ1 LYS 2523 HB3 -1.08 -0.14 0.21 -0.04 1.79 0.74 1bosJ1 LYS 2523 HG2 -0.26 -0.04 -0.08 -0.04 1.46 1.04 1bosJ1 LYS 2523 HG3 -0.20 0.06 -0.35 -0.04 1.46 0.93 1bosJ1 LYS 2523 HD2 -0.09 0.11 -0.43 -0.04 1.69 1.25 1bosJ1 LYS 2523 HD3 -0.08 -0.08 -0.17 -0.04 1.68 1.32 1bosJ1 LYS 2523 HE2 0.05 -0.02 -0.16 -0.04 2.99 2.81 1bosJ1 LYS 2523 HE3 0.12 -0.04 -0.10 -0.04 2.99 2.93 1bosJ1 VAL 2524 H -0.14 0.53 0.07 -0.55 8.24 8.15 1bosJ1 VAL 2524 HA -0.10 0.25 0.78 -0.75 4.13 4.30 1bosJ1 VAL 2524 HB -0.15 -0.04 -0.11 -0.04 2.12 1.77 1bosJ1 VAL 2524 HG13 -0.10 0.03 -0.44 -0.04 0.97 0.41 1bosJ1 VAL 2524 HG23 -0.13 -0.01 -0.37 -0.04 0.95 0.40 1bosJ1 GLY 2525 H -0.06 0.22 0.08 -0.55 8.43 8.12 1bosJ1 GLY 2525 HA2 -0.04 0.06 0.39 -0.51 4.01 3.91 1bosJ1 GLY 2525 HA3 -0.05 -0.00 0.54 -0.51 4.01 3.99 1bosJ1 ASP 2526 H -0.04 0.13 0.22 -0.55 8.40 8.17 1bosJ1 ASP 2526 HA -0.02 0.20 0.70 -0.75 4.63 4.76 1bosJ1 ASP 2526 HB2 -0.00 0.01 0.12 -0.04 2.71 2.79 1bosJ1 ASP 2526 HB3 -0.01 -0.01 -0.04 -0.04 2.70 2.59 1bosJ1 LYS 2527 H -0.06 0.40 -0.00 -0.55 8.42 8.21 1bosJ1 LYS 2527 HA -0.01 0.15 0.88 -0.75 4.32 4.58 1bosJ1 LYS 2527 HB2 -0.07 0.02 -0.04 -0.04 1.87 1.74 1bosJ1 LYS 2527 HB3 -0.04 0.03 -0.18 -0.04 1.79 1.56 1bosJ1 LYS 2527 HG2 -0.03 -0.09 -0.17 -0.04 1.46 1.13 1bosJ1 LYS 2527 HG3 -0.04 0.04 -0.20 -0.04 1.46 1.21 1bosJ1 LYS 2527 HD2 0.01 -0.11 -0.22 -0.04 1.69 1.33 1bosJ1 LYS 2527 HD3 0.00 0.09 -0.18 -0.04 1.68 1.56 1bosJ1 LYS 2527 HE2 0.00 0.13 -0.23 -0.04 2.99 2.85 1bosJ1 LYS 2527 HE3 0.03 -0.02 -0.04 -0.04 2.99 2.93 1bosJ1 GLU 2528 H 0.01 0.15 0.14 -0.55 8.60 8.35 1bosJ1 GLU 2528 HA -0.06 0.29 0.94 -0.75 4.29 4.72 1bosJ1 GLU 2528 HB2 0.04 0.02 -0.01 -0.04 2.09 2.09 1bosJ1 GLU 2528 HB3 0.06 -0.10 0.18 -0.04 1.99 2.08 1bosJ1 GLU 2528 HG2 0.06 0.06 -0.09 -0.04 2.34 2.33 1bosJ1 GLU 2528 HG3 0.01 0.03 -0.07 -0.04 2.34 2.27 1bosJ1 LEU 2529 H 0.02 0.56 0.29 -0.55 8.37 8.70 1bosJ1 LEU 2529 HA 0.14 0.21 0.94 -0.75 4.35 4.88 1bosJ1 LEU 2529 HB2 -0.02 -0.07 -0.09 -0.04 1.64 1.42 1bosJ1 LEU 2529 HB3 0.17 0.11 -0.04 -0.04 1.64 1.84 1bosJ1 LEU 2529 HG -0.06 -0.18 -0.62 -0.04 1.64 0.74 1bosJ1 LEU 2529 HD13 -0.21 -0.01 -0.22 -0.04 0.93 0.45 1bosJ1 LEU 2529 HD23 -0.06 0.01 -0.09 -0.04 0.89 0.71 1bosJ1 PHE 2530 H 0.04 0.57 0.35 -0.55 8.34 8.75 1bosJ1 PHE 2530 HA 0.11 0.26 1.15 -0.75 4.62 5.39 1bosJ1 PHE 2530 HB2 0.01 -0.03 -0.07 -0.04 3.15 3.01 1bosJ1 PHE 2530 HB3 0.03 -0.02 -0.21 -0.04 3.06 2.81 1bosJ1 PHE 2530 HD2 0.00 0.07 -0.30 -0.04 7.28 7.01 1bosJ1 PHE 2530 HE2 0.00 0.04 -0.13 -0.04 7.38 7.26 1bosJ1 PHE 2530 HZ 0.00 -0.01 -0.04 -0.04 7.32 7.23 1bosJ1 THR 2531 H 0.01 0.59 0.40 -0.55 8.28 8.73 1bosJ1 THR 2531 HA -0.71 0.17 0.93 -0.75 4.39 4.03 1bosJ1 THR 2531 HB -1.74 0.07 -0.03 -0.04 4.32 2.58 1bosJ1 THR 2531 HG23 -0.08 0.02 -0.03 -0.04 1.22 1.09 1bosJ1 ASN 2532 H -0.15 0.21 0.20 -0.55 8.53 8.25 1bosJ1 ASN 2532 HA 0.18 0.23 0.97 -0.75 4.76 5.38 1bosJ1 ASN 2532 HB2 0.10 0.06 0.17 -0.04 2.88 3.17 1bosJ1 ASN 2532 HB3 0.19 0.00 0.03 -0.04 2.79 2.98 1bosJ1 ASN 2532 HD21 -0.02 0.00 -0.01 -0.04 7.03 6.97 1bosJ1 ASN 2532 HD22 0.03 0.03 0.02 -0.04 7.74 7.77 1bosJ1 ARG 2533 H -0.05 0.08 -0.04 -0.55 8.46 7.90 1bosJ1 ARG 2533 HA -0.00 0.15 0.68 -0.75 4.34 4.41 1bosJ1 ARG 2533 HB2 -0.01 -0.03 0.20 -0.04 1.90 2.02 1bosJ1 ARG 2533 HB3 0.01 -0.01 0.08 -0.04 1.80 1.84 1bosJ1 ARG 2533 HG2 -0.11 -0.06 0.17 -0.04 1.67 1.63 1bosJ1 ARG 2533 HG3 -0.05 0.09 0.12 -0.04 1.67 1.79 1bosJ1 ARG 2533 HD2 -0.04 0.03 0.03 -0.04 3.22 3.19 1bosJ1 ARG 2533 HD3 -0.05 0.02 -0.14 -0.04 3.22 3.01 1bosJ1 TRP 2534 H 0.14 0.24 0.21 -0.55 7.97 8.02 1bosJ1 TRP 2534 HA -0.04 0.11 0.23 -0.75 4.62 4.17 1bosJ1 TRP 2534 HB2 -0.01 -0.03 0.18 -0.04 3.23 3.33 1bosJ1 TRP 2534 HB3 -0.00 -0.00 0.06 -0.04 3.23 3.25 1bosJ1 TRP 2534 HD1 -0.01 -0.08 -0.18 -0.04 7.22 6.91 1bosJ1 TRP 2534 HE1 0.01 0.11 0.05 -0.04 10.20 10.33 1bosJ1 TRP 2534 HE3 0.02 -0.04 0.03 -0.04 7.59 7.56 1bosJ1 TRP 2534 HZ2 0.04 0.03 0.02 -0.04 7.44 7.48 1bosJ1 TRP 2534 HZ3 0.02 -0.01 0.02 -0.04 7.13 7.12 1bosJ1 TRP 2534 HH2 0.04 -0.00 0.01 -0.04 7.19 7.20 1bosJ1 ASN 2535 H 0.13 0.08 -0.17 -0.55 8.53 8.03 1bosJ1 ASN 2535 HA 0.07 0.07 0.35 -0.75 4.76 4.50 1bosJ1 ASN 2535 HB2 0.05 0.00 0.00 -0.04 2.88 2.89 1bosJ1 ASN 2535 HB3 0.04 0.03 0.02 -0.04 2.79 2.84 1bosJ1 ASN 2535 HD21 0.02 0.03 0.02 -0.04 7.03 7.06 1bosJ1 ASN 2535 HD22 0.02 0.02 0.01 -0.04 7.74 7.76 1bosJ1 LEU 2536 H 0.05 0.41 -0.32 -0.55 8.37 7.97 1bosJ1 LEU 2536 HA 0.08 0.07 0.56 -0.75 4.35 4.32 1bosJ1 LEU 2536 HB2 0.04 0.16 0.09 -0.04 1.64 1.88 1bosJ1 LEU 2536 HB3 0.14 -0.03 0.02 -0.04 1.64 1.73 1bosJ1 LEU 2536 HG 0.08 -0.05 -0.03 -0.04 1.64 1.61 1bosJ1 LEU 2536 HD13 0.05 0.04 -0.01 -0.04 0.93 0.96 1bosJ1 LEU 2536 HD23 0.26 0.01 -0.03 -0.04 0.89 1.08 1bosJ1 GLN 2537 H -0.11 0.55 -0.21 -0.55 8.47 8.15 1bosJ1 GLN 2537 HA -0.89 0.04 0.22 -0.75 4.36 2.98 1bosJ1 GLN 2537 HB2 -0.26 0.04 0.15 -0.04 2.15 2.03 1bosJ1 GLN 2537 HB3 -0.69 -0.02 -0.01 -0.04 2.02 1.26 1bosJ1 GLN 2537 HG2 -0.72 -0.04 -0.07 -0.04 2.40 1.53 1bosJ1 GLN 2537 HG3 -0.20 0.05 0.04 -0.04 2.39 2.24 1bosJ1 GLN 2537 HE21 -0.58 0.07 -0.00 -0.04 6.97 6.42 1bosJ1 GLN 2537 HE22 -0.10 -0.02 -0.13 -0.04 7.69 7.41 1bosJ1 SER 2538 H -0.11 0.21 -0.04 -0.55 8.46 7.97 1bosJ1 SER 2538 HA -0.07 0.09 0.50 -0.75 4.49 4.26 1bosJ1 SER 2538 HB2 -0.04 0.03 0.03 -0.04 3.95 3.93 1bosJ1 SER 2538 HB3 -0.06 0.02 0.07 -0.04 3.93 3.93 1bosJ1 LEU 2539 H -0.04 0.19 -0.31 -0.55 8.37 7.66 1bosJ1 LEU 2539 HA -0.13 0.06 0.42 -0.75 4.35 3.95 1bosJ1 LEU 2539 HB2 0.07 0.05 0.10 -0.04 1.64 1.83 1bosJ1 LEU 2539 HB3 -0.34 -0.00 0.01 -0.04 1.64 1.27 1bosJ1 LEU 2539 HG -0.03 0.19 0.12 -0.04 1.64 1.88 1bosJ1 LEU 2539 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.84 1bosJ1 LEU 2539 HD23 -0.13 -0.01 -0.02 -0.04 0.89 0.68 1bosJ1 LEU 2540 H 0.11 0.64 -0.11 -0.55 8.37 8.46 1bosJ1 LEU 2540 HA 0.31 0.01 0.34 -0.75 4.35 4.26 1bosJ1 LEU 2540 HB2 0.30 0.13 0.08 -0.04 1.64 2.11 1bosJ1 LEU 2540 HB3 0.33 -0.05 -0.05 -0.04 1.64 1.83 1bosJ1 LEU 2540 HG 0.33 0.02 -0.00 -0.04 1.64 1.95 1bosJ1 LEU 2540 HD13 0.44 -0.01 -0.16 -0.04 0.93 1.16 1bosJ1 LEU 2540 HD23 0.23 -0.01 -0.12 -0.04 0.89 0.94 1bosJ1 LEU 2541 H 0.08 0.48 -0.14 -0.55 8.37 8.25 1bosJ1 LEU 2541 HA 0.17 0.01 0.35 -0.75 4.35 4.13 1bosJ1 LEU 2541 HB2 0.17 0.04 0.09 -0.04 1.64 1.90 1bosJ1 LEU 2541 HB3 0.05 0.04 0.10 -0.04 1.64 1.79 1bosJ1 LEU 2541 HG 0.08 -0.03 -0.04 -0.04 1.64 1.61 1bosJ1 LEU 2541 HD13 0.17 -0.00 -0.00 -0.04 0.93 1.05 1bosJ1 LEU 2541 HD23 0.06 -0.00 -0.04 -0.04 0.89 0.87 1bosJ1 SER 2542 H 0.02 0.62 -0.16 -0.55 8.46 8.40 1bosJ1 SER 2542 HA 0.02 -0.00 0.45 -0.75 4.49 4.20 1bosJ1 SER 2542 HB2 -0.06 0.11 0.14 -0.04 3.95 4.11 1bosJ1 SER 2542 HB3 -0.03 -0.05 0.03 -0.04 3.93 3.83 1bosJ1 ALA 2543 H 0.06 0.52 -0.15 -0.55 8.40 8.29 1bosJ1 ALA 2543 HA 0.08 -0.02 0.35 -0.75 4.34 3.99 1bosJ1 ALA 2543 HB3 0.25 0.02 0.02 -0.04 1.41 1.66 1bosJ1 GLN 2544 H 0.10 0.52 -0.19 -0.55 8.47 8.35 1bosJ1 GLN 2544 HA 0.06 0.01 0.42 -0.75 4.36 4.10 1bosJ1 GLN 2544 HB2 0.10 -0.04 0.05 -0.04 2.15 2.22 1bosJ1 GLN 2544 HB3 0.09 0.09 0.19 -0.04 2.02 2.34 1bosJ1 GLN 2544 HG2 0.06 0.04 -0.21 -0.04 2.40 2.24 1bosJ1 GLN 2544 HG3 0.05 0.12 -0.08 -0.04 2.39 2.44 1bosJ1 GLN 2544 HE21 0.10 -0.13 -0.02 -0.04 6.97 6.88 1bosJ1 GLN 2544 HE22 0.07 0.16 -0.12 -0.04 7.69 7.76 1bosJ1 ILE 2545 H 0.05 0.61 0.05 -0.55 8.25 8.41 1bosJ1 ILE 2545 HA 0.04 0.00 0.39 -0.75 4.18 3.85 1bosJ1 ILE 2545 HB 0.03 0.05 0.17 -0.04 1.89 2.10 1bosJ1 ILE 2545 HG12 0.03 -0.04 0.05 -0.04 1.49 1.50 1bosJ1 ILE 2545 HG13 0.05 0.05 0.10 -0.04 1.21 1.36 1bosJ1 ILE 2545 HG23 0.02 -0.02 -0.09 -0.04 0.93 0.79 1bosJ1 ILE 2545 HD13 0.03 -0.03 -0.05 -0.04 0.88 0.79 1bosJ1 THR 2546 H 0.03 0.59 -0.17 -0.55 8.28 8.18 1bosJ1 THR 2546 HA 0.02 0.11 0.60 -0.75 4.39 4.36 1bosJ1 THR 2546 HB 0.01 -0.06 0.13 -0.04 4.32 4.36 1bosJ1 THR 2546 HG23 0.01 -0.01 -0.01 -0.04 1.22 1.17 1bosJ1 GLY 2547 H 0.03 0.41 -0.39 -0.55 8.43 7.93 1bosJ1 GLY 2547 HA2 0.03 0.03 0.35 -0.51 4.01 3.91 1bosJ1 GLY 2547 HA3 0.02 -0.04 0.37 -0.51 4.01 3.86 1bosJ1 MET 2548 H 0.05 0.32 -0.02 -0.55 8.47 8.28 1bosJ1 MET 2548 HA 0.04 0.07 0.47 -0.75 4.52 4.35 1bosJ1 MET 2548 HB2 0.13 -0.11 -0.02 -0.04 2.15 2.11 1bosJ1 MET 2548 HB3 0.11 0.09 0.03 -0.04 2.03 2.22 1bosJ1 MET 2548 HG2 0.05 0.01 -0.05 -0.04 2.63 2.61 1bosJ1 MET 2548 HG3 0.05 0.04 -0.06 -0.04 2.56 2.54 1bosJ1 MET 2548 HE3 0.05 -0.02 -0.10 -0.04 2.10 1.99 1bosJ1 THR 2549 H 0.03 0.49 0.19 -0.55 8.28 8.44 1bosJ1 THR 2549 HA -0.00 0.14 0.61 -0.75 4.39 4.39 1bosJ1 THR 2549 HB 0.00 -0.04 0.12 -0.04 4.32 4.36 1bosJ1 THR 2549 HG23 -0.02 -0.03 -0.10 -0.04 1.22 1.03 1bosJ1 VAL 2550 H -0.05 0.63 0.32 -0.55 8.24 8.59 1bosJ1 VAL 2550 HA -0.12 0.33 1.10 -0.75 4.13 4.68 1bosJ1 VAL 2550 HB -0.28 -0.01 -0.02 -0.04 2.12 1.76 1bosJ1 VAL 2550 HG13 0.01 0.01 -0.24 -0.04 0.97 0.71 1bosJ1 VAL 2550 HG23 -0.11 0.01 -0.16 -0.04 0.95 0.65 1bosJ1 THR 2551 H -0.19 0.45 0.32 -0.55 8.28 8.31 1bosJ1 THR 2551 HA -0.12 0.31 1.07 -0.75 4.39 4.90 1bosJ1 THR 2551 HB -0.10 -0.08 0.13 -0.04 4.32 4.23 1bosJ1 THR 2551 HG23 -0.07 0.00 -0.18 -0.04 1.22 0.93 1bosJ1 ILE 2552 H -0.17 0.57 0.26 -0.55 8.25 8.36 1bosJ1 ILE 2552 HA -0.23 0.26 0.97 -0.75 4.18 4.42 1bosJ1 ILE 2552 HB -0.31 -0.05 0.08 -0.04 1.89 1.56 1bosJ1 ILE 2552 HG12 -0.60 0.05 -0.13 -0.04 1.49 0.77 1bosJ1 ILE 2552 HG13 -0.34 -0.07 -0.32 -0.04 1.21 0.44 1bosJ1 ILE 2552 HG23 -0.53 0.01 -0.25 -0.04 0.93 0.12 1bosJ1 ILE 2552 HD13 -0.66 -0.00 -0.20 -0.04 0.88 -0.03 1bosJ1 LYS 2553 H -0.08 0.51 0.17 -0.55 8.42 8.46 1bosJ1 LYS 2553 HA -0.06 0.23 0.79 -0.75 4.32 4.53 1bosJ1 LYS 2553 HB2 -0.03 -0.13 0.04 -0.04 1.87 1.72 1bosJ1 LYS 2553 HB3 -0.03 0.16 -0.26 -0.04 1.79 1.62 1bosJ1 LYS 2553 HG2 -0.04 0.05 -0.33 -0.04 1.46 1.10 1bosJ1 LYS 2553 HG3 -0.07 -0.15 -0.39 -0.04 1.46 0.82 1bosJ1 LYS 2553 HD2 -0.04 -0.07 -0.16 -0.04 1.69 1.38 1bosJ1 LYS 2553 HD3 -0.03 -0.08 -0.13 -0.04 1.68 1.40 1bosJ1 LYS 2553 HE2 -0.02 -0.08 -0.06 -0.04 2.99 2.79 1bosJ1 LYS 2553 HE3 -0.02 0.29 -0.03 -0.04 2.99 3.19 1bosJ1 THR 2554 H -0.04 0.56 0.08 -0.55 8.28 8.33 1bosJ1 THR 2554 HA -0.01 -0.01 0.46 -0.75 4.39 4.08 1bosJ1 THR 2554 HB 0.02 0.03 -0.12 -0.04 4.32 4.21 1bosJ1 THR 2554 HG23 -0.06 0.00 -0.42 -0.04 1.22 0.70 1bosJ1 ASN 2555 H -0.01 0.13 0.15 -0.55 8.53 8.25 1bosJ1 ASN 2555 HA 0.00 0.22 0.75 -0.75 4.76 4.98 1bosJ1 ASN 2555 HB2 0.01 -0.03 0.11 -0.04 2.88 2.93 1bosJ1 ASN 2555 HB3 0.02 0.02 0.09 -0.04 2.79 2.89 1bosJ1 ASN 2555 HD21 0.00 0.02 0.03 -0.04 7.03 7.04 1bosJ1 ASN 2555 HD22 0.01 0.05 0.09 -0.04 7.74 7.84 1bosJ1 ALA 2556 H -0.03 0.09 -0.08 -0.55 8.40 7.84 1bosJ1 ALA 2556 HA 0.07 0.18 0.63 -0.75 4.34 4.46 1bosJ1 ALA 2556 HB3 -0.09 0.04 0.21 -0.04 1.41 1.52 1bosJ1 CYS 2557 H 0.01 0.41 -0.50 -0.55 8.50 7.87 1bosJ1 CYS 2557 HA -0.10 0.07 0.43 -0.75 4.58 4.23 1bosJ1 CYS 2557 HB2 -0.03 0.16 -0.02 -0.04 2.97 3.03 1bosJ1 CYS 2557 HB3 0.01 0.01 0.16 -0.04 2.97 3.10 1bosJ1 HIS 2558 H -0.32 0.57 0.16 -0.55 8.41 8.27 1bosJ1 HIS 2558 HA 0.01 0.10 0.58 -0.75 4.63 4.56 1bosJ1 HIS 2558 HB2 0.02 -0.01 0.06 -0.04 3.26 3.29 1bosJ1 HIS 2558 HB3 0.02 0.09 -0.21 -0.04 3.20 3.05 1bosJ1 HIS 2558 HD2 0.02 0.01 -0.29 -0.04 6.97 6.67 1bosJ1 HIS 2558 HE1 0.07 0.01 -0.17 -0.04 7.75 7.61 1bosJ1 ASN 2559 H 0.13 0.12 0.16 -0.55 8.53 8.40 1bosJ1 ASN 2559 HA 0.06 0.04 0.60 -0.75 4.76 4.71 1bosJ1 ASN 2559 HB2 0.09 -0.00 0.19 -0.04 2.88 3.11 1bosJ1 ASN 2559 HB3 0.07 0.03 0.10 -0.04 2.79 2.96 1bosJ1 ASN 2559 HD21 0.03 0.13 0.12 -0.04 7.03 7.28 1bosJ1 ASN 2559 HD22 0.05 -0.01 0.12 -0.04 7.74 7.85 1bosJ1 GLY 2560 H 0.10 0.72 0.45 -0.55 8.43 9.15 1bosJ1 GLY 2560 HA2 0.15 -0.05 0.32 -0.51 4.01 3.92 1bosJ1 GLY 2560 HA3 0.15 0.08 0.54 -0.51 4.01 4.27 1bosJ1 GLY 2561 H -0.05 0.48 -0.03 -0.55 8.43 8.28 1bosJ1 GLY 2561 HA2 -0.01 -0.01 0.53 -0.51 4.01 4.00 1bosJ1 GLY 2561 HA3 -0.37 0.30 0.45 -0.51 4.01 3.88 1bosJ1 GLY 2562 H -0.05 0.06 0.26 -0.55 8.43 8.16 1bosJ1 GLY 2562 HA2 -0.96 0.27 0.93 -0.51 4.01 3.74 1bosJ1 GLY 2562 HA3 -0.62 -0.04 0.38 -0.51 4.01 3.21 1bosJ1 PHE 2563 H -0.59 0.48 0.45 -0.55 8.34 8.13 1bosJ1 PHE 2563 HA -0.14 0.09 0.79 -0.75 4.62 4.60 1bosJ1 PHE 2563 HB2 -0.10 0.06 0.05 -0.04 3.15 3.11 1bosJ1 PHE 2563 HB3 -0.14 0.06 -0.34 -0.04 3.06 2.60 1bosJ1 PHE 2563 HD2 -0.12 0.00 -0.34 -0.04 7.28 6.78 1bosJ1 PHE 2563 HE2 -0.02 0.01 -0.38 -0.04 7.38 6.95 1bosJ1 PHE 2563 HZ 0.05 -0.00 -0.24 -0.04 7.32 7.09 1bosJ1 SER 2564 H 0.10 0.06 0.29 -0.55 8.46 8.36 1bosJ1 SER 2564 HA -0.16 0.09 0.58 -0.75 4.49 4.25 1bosJ1 SER 2564 HB2 -0.04 -0.01 0.14 -0.04 3.95 4.00 1bosJ1 SER 2564 HB3 -0.10 0.01 0.02 -0.04 3.93 3.82 1bosJ1 GLU 2565 H 0.11 0.07 0.28 -0.55 8.60 8.51 1bosJ1 GLU 2565 HA 0.05 0.15 0.87 -0.75 4.29 4.60 1bosJ1 GLU 2565 HB2 0.02 0.13 0.26 -0.04 2.09 2.46 1bosJ1 GLU 2565 HB3 -0.00 0.05 0.03 -0.04 1.99 2.04 1bosJ1 GLU 2565 HG2 0.02 0.05 -0.01 -0.04 2.34 2.35 1bosJ1 GLU 2565 HG3 0.02 -0.14 -0.04 -0.04 2.34 2.14 1bosJ1 VAL 2566 H -0.01 0.32 0.22 -0.55 8.24 8.22 1bosJ1 VAL 2566 HA -0.19 0.27 0.96 -0.75 4.13 4.41 1bosJ1 VAL 2566 HB -0.34 -0.03 -0.05 -0.04 2.12 1.66 1bosJ1 VAL 2566 HG13 -0.55 0.01 -0.16 -0.04 0.97 0.22 1bosJ1 VAL 2566 HG23 0.14 0.01 -0.35 -0.04 0.95 0.72 1bosJ1 ILE 2567 H -0.24 0.57 0.33 -0.55 8.25 8.36 1bosJ1 ILE 2567 HA -0.09 0.16 0.89 -0.75 4.18 4.39 1bosJ1 ILE 2567 HB -0.10 -0.06 0.11 -0.04 1.89 1.81 1bosJ1 ILE 2567 HG12 -0.03 0.04 -0.04 -0.04 1.49 1.42 1bosJ1 ILE 2567 HG13 -0.07 -0.04 -0.22 -0.04 1.21 0.84 1bosJ1 ILE 2567 HG23 -0.01 0.01 -0.20 -0.04 0.93 0.69 1bosJ1 ILE 2567 HD13 -0.04 0.00 -0.07 -0.04 0.88 0.74 1bosJ1 PHE 2568 H 0.13 0.22 0.06 -0.55 8.34 8.19 1bosJ1 PHE 2568 HA -0.00 0.23 0.88 -0.75 4.62 4.97 1bosJ1 PHE 2568 HB2 0.01 -0.02 0.16 -0.04 3.15 3.26 1bosJ1 PHE 2568 HB3 0.01 0.05 0.01 -0.04 3.06 3.09 1bosJ1 PHE 2568 HD2 0.02 0.03 -0.07 -0.04 7.28 7.21 1bosJ1 PHE 2568 HE2 0.04 0.01 -0.17 -0.04 7.38 7.22 1bosJ1 PHE 2568 HZ 0.06 -0.04 -0.16 -0.04 7.32 7.14 1bosJ1 ARG 2569 H 0.05 0.70 0.18 -0.55 8.46 8.84 1bosJ1 ARG 2569 HA 0.05 0.20 0.71 -0.75 4.34 4.55 1bosJ1 ARG 2569 HB2 0.02 -0.01 0.09 -0.04 1.90 1.96 1bosJ1 ARG 2569 HB3 0.02 0.01 0.05 -0.04 1.80 1.84 1bosJ1 ARG 2569 HG2 -0.01 0.01 -0.17 -0.04 1.67 1.46 1bosJ1 ARG 2569 HG3 -0.01 -0.01 -0.10 -0.04 1.67 1.51 1bosJ1 ARG 2569 HD2 0.00 0.01 -0.05 -0.04 3.22 3.14 1bosJ1 ARG 2569 HD3 0.01 0.01 -0.14 -0.04 3.22 3.06