============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TRP 32 1.040 -9.258 -0.076 0.424 -99.200 -91.000 TRP6 32 1.020 -9.851 1.992 -0.524 -99.200 -91.000 HIS 36 0.900 -13.555 0.236 -1.584 -99.200 -91.000 TYR 39 0.840 -7.906 4.385 -5.466 -99.200 -91.000 TYR 46 0.840 4.326 12.484 4.226 -99.200 -91.000 PHE 55 1.000 -2.569 16.132 18.856 -99.200 -91.000 PHE 58 1.000 -2.833 5.894 15.239 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ckcA12 LEU 2563 H 0.01 0.17 0.13 -0.55 8.37 8.14 2ckcA12 LEU 2563 HA 0.02 -0.08 0.19 -0.75 4.35 3.72 2ckcA12 LEU 2563 HB2 0.01 -0.02 -0.04 -0.04 1.64 1.55 2ckcA12 LEU 2563 HB3 0.01 0.01 -0.03 -0.04 1.64 1.59 2ckcA12 LEU 2563 HG 0.02 -0.01 0.03 -0.04 1.64 1.64 2ckcA12 LEU 2563 HD13 0.02 0.01 -0.03 -0.04 0.93 0.89 2ckcA12 LEU 2563 HD23 0.04 0.01 0.02 -0.04 0.89 0.91 2ckcA12 ASP 2564 H 0.01 0.13 0.15 -0.55 8.40 8.15 2ckcA12 ASP 2564 HA 0.00 0.31 0.92 -0.75 4.63 5.11 2ckcA12 ASP 2564 HB2 0.01 0.09 0.05 -0.04 2.71 2.82 2ckcA12 ASP 2564 HB3 0.00 -0.12 0.13 -0.04 2.70 2.67 2ckcA12 PRO 2565 HA -0.01 0.01 0.38 -0.51 4.44 4.31 2ckcA12 PRO 2565 HB2 -0.00 0.05 0.01 -0.04 2.28 2.30 2ckcA12 PRO 2565 HB3 -0.00 0.03 0.11 -0.04 2.02 2.11 2ckcA12 PRO 2565 HG2 0.00 0.07 0.09 -0.04 2.03 2.15 2ckcA12 PRO 2565 HG3 0.00 0.08 0.07 -0.04 2.03 2.14 2ckcA12 PRO 2565 HD2 0.00 0.10 0.23 -0.04 3.68 3.97 2ckcA12 PRO 2565 HD3 0.00 0.25 0.19 -0.04 3.65 4.05 2ckcA12 ASP 2566 H -0.01 0.01 -0.51 -0.55 8.40 7.35 2ckcA12 ASP 2566 HA -0.02 0.13 0.48 -0.75 4.63 4.47 2ckcA12 ASP 2566 HB2 -0.01 -0.00 0.03 -0.04 2.71 2.69 2ckcA12 ASP 2566 HB3 -0.00 -0.03 0.02 -0.04 2.70 2.64 2ckcA12 THR 2567 H -0.01 0.25 -0.18 -0.55 8.28 7.79 2ckcA12 THR 2567 HA -0.02 0.04 0.41 -0.75 4.39 4.07 2ckcA12 THR 2567 HB -0.01 0.08 0.14 -0.04 4.32 4.49 2ckcA12 THR 2567 HG23 0.01 0.08 0.05 -0.04 1.22 1.33 2ckcA12 ARG 2568 H -0.05 0.07 0.19 -0.55 8.46 8.12 2ckcA12 ARG 2568 HA -0.09 0.18 0.67 -0.75 4.34 4.34 2ckcA12 ARG 2568 HB2 -0.10 -0.14 0.03 -0.04 1.90 1.66 2ckcA12 ARG 2568 HB3 -0.13 0.08 -0.14 -0.04 1.80 1.57 2ckcA12 ARG 2568 HG2 -0.09 -0.06 -0.04 -0.04 1.67 1.44 2ckcA12 ARG 2568 HG3 -0.13 -0.03 -0.25 -0.04 1.67 1.22 2ckcA12 ARG 2568 HD2 -0.14 0.35 -0.23 -0.04 3.22 3.16 2ckcA12 ARG 2568 HD3 -0.10 -0.09 -0.28 -0.04 3.22 2.72 2ckcA12 ILE 2569 H -0.15 0.79 0.05 -0.55 8.25 8.39 2ckcA12 ILE 2569 HA -0.09 0.23 0.95 -0.75 4.18 4.51 2ckcA12 ILE 2569 HB -0.16 -0.00 0.09 -0.04 1.89 1.78 2ckcA12 ILE 2569 HG12 -0.08 -0.00 -0.37 -0.04 1.49 0.99 2ckcA12 ILE 2569 HG13 -0.05 -0.05 -0.15 -0.04 1.21 0.92 2ckcA12 ILE 2569 HG23 -0.03 -0.00 -0.11 -0.04 0.93 0.75 2ckcA12 ILE 2569 HD13 -0.02 0.04 -0.22 -0.04 0.88 0.63 2ckcA12 PRO 2570 HA -0.16 0.35 0.85 -0.51 4.44 4.97 2ckcA12 PRO 2570 HB2 -0.10 -0.07 0.18 -0.04 2.28 2.25 2ckcA12 PRO 2570 HB3 -0.11 -0.12 0.25 -0.04 2.02 2.00 2ckcA12 PRO 2570 HG2 -0.15 0.05 0.13 -0.04 2.03 2.02 2ckcA12 PRO 2570 HG3 -0.13 -0.08 0.08 -0.04 2.03 1.86 2ckcA12 PRO 2570 HD2 -0.10 0.22 0.24 -0.04 3.68 4.00 2ckcA12 PRO 2570 HD3 -0.12 0.29 -0.20 -0.04 3.65 3.58 2ckcA12 VAL 2571 H -0.22 0.54 0.50 -0.55 8.24 8.51 2ckcA12 VAL 2571 HA -0.03 -0.18 1.06 -0.75 4.13 4.23 2ckcA12 VAL 2571 HB 0.19 0.12 0.15 -0.04 2.12 2.54 2ckcA12 VAL 2571 HG13 0.02 -0.01 -0.25 -0.04 0.97 0.69 2ckcA12 VAL 2571 HG23 -0.84 0.03 0.00 -0.04 0.95 0.10 2ckcA12 ILE 2572 H 0.10 0.72 0.33 -0.55 8.25 8.86 2ckcA12 ILE 2572 HA 0.09 0.19 0.99 -0.75 4.18 4.69 2ckcA12 ILE 2572 HB 0.01 -0.05 -0.21 -0.04 1.89 1.60 2ckcA12 ILE 2572 HG12 0.06 0.01 -0.40 -0.04 1.49 1.11 2ckcA12 ILE 2572 HG13 0.04 0.14 -0.53 -0.04 1.21 0.83 2ckcA12 ILE 2572 HG23 0.02 -0.02 -0.22 -0.04 0.93 0.67 2ckcA12 ILE 2572 HD13 0.02 -0.00 -0.16 -0.04 0.88 0.69 2ckcA12 ASN 2573 H 0.15 0.83 0.27 -0.55 8.53 9.24 2ckcA12 ASN 2573 HA 0.21 0.10 0.75 -0.75 4.76 5.07 2ckcA12 ASN 2573 HB2 0.08 0.10 0.09 -0.04 2.88 3.12 2ckcA12 ASN 2573 HB3 0.07 -0.22 0.22 -0.04 2.79 2.82 2ckcA12 ASN 2573 HD21 -0.03 0.06 0.00 -0.04 7.03 7.02 2ckcA12 ASN 2573 HD22 0.16 0.06 -0.01 -0.04 7.74 7.91 2ckcA12 LEU 2574 H 0.09 0.65 0.28 -0.55 8.37 8.84 2ckcA12 LEU 2574 HA 0.04 0.12 0.40 -0.75 4.35 4.15 2ckcA12 LEU 2574 HB2 0.03 0.23 0.11 -0.04 1.64 1.96 2ckcA12 LEU 2574 HB3 0.02 -0.02 0.05 -0.04 1.64 1.65 2ckcA12 LEU 2574 HG 0.02 -0.00 -0.13 -0.04 1.64 1.48 2ckcA12 LEU 2574 HD13 -0.01 0.01 -0.08 -0.04 0.93 0.80 2ckcA12 LEU 2574 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.71 2ckcA12 GLU 2575 H 0.06 0.02 -0.16 -0.55 8.60 7.97 2ckcA12 GLU 2575 HA 0.02 0.19 0.57 -0.75 4.29 4.32 2ckcA12 GLU 2575 HB2 0.02 0.05 0.07 -0.04 2.09 2.18 2ckcA12 GLU 2575 HB3 0.03 0.01 0.10 -0.04 1.99 2.09 2ckcA12 GLU 2575 HG2 0.06 -0.15 0.03 -0.04 2.34 2.24 2ckcA12 GLU 2575 HG3 0.04 0.06 -0.16 -0.04 2.34 2.24 2ckcA12 ASP 2576 H 0.04 -0.08 -0.22 -0.55 8.40 7.59 2ckcA12 ASP 2576 HA 0.02 0.24 0.76 -0.75 4.63 4.90 2ckcA12 ASP 2576 HB2 0.04 -0.15 0.14 -0.04 2.71 2.70 2ckcA12 ASP 2576 HB3 0.03 0.04 -0.00 -0.04 2.70 2.73 2ckcA12 GLY 2577 H 0.05 0.23 0.12 -0.55 8.43 8.28 2ckcA12 GLY 2577 HA2 0.02 0.19 0.81 -0.51 4.01 4.53 2ckcA12 GLY 2577 HA3 0.03 0.08 0.31 -0.51 4.01 3.92 2ckcA12 THR 2578 H 0.05 -0.07 0.10 -0.55 8.28 7.81 2ckcA12 THR 2578 HA 0.04 0.08 0.39 -0.75 4.39 4.15 2ckcA12 THR 2578 HB 0.08 -0.10 0.14 -0.04 4.32 4.40 2ckcA12 THR 2578 HG23 0.08 0.03 -0.13 -0.04 1.22 1.16 2ckcA12 ARG 2579 H 0.03 0.24 0.20 -0.55 8.46 8.38 2ckcA12 ARG 2579 HA 0.02 0.17 1.07 -0.75 4.34 4.84 2ckcA12 ARG 2579 HB2 0.01 0.13 -0.13 -0.04 1.90 1.87 2ckcA12 ARG 2579 HB3 0.00 -0.04 0.12 -0.04 1.80 1.84 2ckcA12 ARG 2579 HG2 -0.02 -0.06 -0.32 -0.04 1.67 1.23 2ckcA12 ARG 2579 HG3 -0.01 0.03 -0.15 -0.04 1.67 1.49 2ckcA12 ARG 2579 HD2 -0.00 0.04 -0.09 -0.04 3.22 3.13 2ckcA12 ARG 2579 HD3 -0.01 -0.03 -0.08 -0.04 3.22 3.06 2ckcA12 LEU 2580 H -0.07 0.86 0.33 -0.55 8.37 8.95 2ckcA12 LEU 2580 HA -0.05 0.15 1.01 -0.75 4.35 4.70 2ckcA12 LEU 2580 HB2 -0.28 -0.03 0.18 -0.04 1.64 1.46 2ckcA12 LEU 2580 HB3 -0.14 0.27 -0.32 -0.04 1.64 1.41 2ckcA12 LEU 2580 HG 0.01 0.07 -0.07 -0.04 1.64 1.61 2ckcA12 LEU 2580 HD13 0.03 0.04 -0.28 -0.04 0.93 0.68 2ckcA12 LEU 2580 HD23 0.08 -0.04 -0.21 -0.04 0.89 0.69 2ckcA12 VAL 2581 H -0.06 0.26 0.11 -0.55 8.24 8.00 2ckcA12 VAL 2581 HA -0.11 0.19 0.91 -0.75 4.13 4.36 2ckcA12 VAL 2581 HB -0.06 -0.02 0.09 -0.04 2.12 2.09 2ckcA12 VAL 2581 HG13 -0.06 0.00 -0.26 -0.04 0.97 0.62 2ckcA12 VAL 2581 HG23 -0.02 0.01 -0.10 -0.04 0.95 0.80 2ckcA12 GLY 2582 H -0.08 0.17 0.13 -0.55 8.43 8.10 2ckcA12 GLY 2582 HA2 -0.02 0.06 0.57 -0.51 4.01 4.11 2ckcA12 GLY 2582 HA3 -0.05 0.10 0.35 -0.51 4.01 3.90 2ckcA12 GLU 2583 H -0.40 0.15 0.21 -0.55 8.60 8.01 2ckcA12 GLU 2583 HA -0.24 0.17 0.42 -0.75 4.29 3.89 2ckcA12 GLU 2583 HB2 -0.73 -0.04 0.11 -0.04 2.09 1.39 2ckcA12 GLU 2583 HB3 -0.33 0.06 0.06 -0.04 1.99 1.73 2ckcA12 GLU 2583 HG2 -0.80 -0.08 0.06 -0.04 2.34 1.48 2ckcA12 GLU 2583 HG3 -0.83 0.00 0.04 -0.04 2.34 1.51 2ckcA12 ASP 2584 H -0.15 0.06 -0.23 -0.55 8.40 7.54 2ckcA12 ASP 2584 HA -0.08 0.07 0.46 -0.75 4.63 4.33 2ckcA12 ASP 2584 HB2 -0.05 0.21 0.11 -0.04 2.71 2.93 2ckcA12 ASP 2584 HB3 -0.04 -0.02 0.06 -0.04 2.70 2.66 2ckcA12 ALA 2585 H -0.14 0.15 -1.02 -0.55 8.40 6.84 2ckcA12 ALA 2585 HA -0.25 0.07 0.26 -0.75 4.34 3.66 2ckcA12 ALA 2585 HB3 -0.18 0.07 -0.32 -0.04 1.41 0.94 2ckcA12 PRO 2586 HA -0.18 0.05 0.52 -0.51 4.44 4.32 2ckcA12 PRO 2586 HB2 -0.29 0.03 -0.10 -0.04 2.28 1.88 2ckcA12 PRO 2586 HB3 -0.47 0.01 0.06 -0.04 2.02 1.57 2ckcA12 PRO 2586 HG2 -0.64 0.07 0.11 -0.04 2.03 1.53 2ckcA12 PRO 2586 HG3 -1.92 0.00 0.06 -0.04 2.03 0.14 2ckcA12 PRO 2586 HD2 -0.52 0.26 0.32 -0.04 3.68 3.69 2ckcA12 PRO 2586 HD3 -0.72 0.13 0.18 -0.04 3.65 3.21 2ckcA12 LYS 2587 H -0.09 0.07 0.15 -0.55 8.42 8.00 2ckcA12 LYS 2587 HA -0.08 0.26 0.63 -0.75 4.32 4.37 2ckcA12 LYS 2587 HB2 -0.04 -0.19 0.14 -0.04 1.87 1.74 2ckcA12 LYS 2587 HB3 -0.04 0.31 0.17 -0.04 1.79 2.19 2ckcA12 LYS 2587 HG2 -0.06 0.14 -0.05 -0.04 1.46 1.45 2ckcA12 LYS 2587 HG3 -0.06 -0.00 0.06 -0.04 1.46 1.42 2ckcA12 LYS 2587 HD2 -0.03 0.05 0.08 -0.04 1.69 1.75 2ckcA12 LYS 2587 HD3 -0.04 0.00 0.03 -0.04 1.68 1.63 2ckcA12 LYS 2587 HE2 -0.02 -0.10 0.04 -0.04 2.99 2.87 2ckcA12 LYS 2587 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 2ckcA12 ASN 2588 H -0.04 0.91 0.19 -0.55 8.53 9.04 2ckcA12 ASN 2588 HA -0.03 0.05 0.27 -0.75 4.76 4.29 2ckcA12 ASN 2588 HB2 -0.02 0.08 -0.00 -0.04 2.88 2.90 2ckcA12 ASN 2588 HB3 -0.01 -0.05 0.03 -0.04 2.79 2.72 2ckcA12 ASN 2588 HD21 -0.00 0.00 0.03 -0.04 7.03 7.02 2ckcA12 ASN 2588 HD22 0.01 -0.00 -0.08 -0.04 7.74 7.63 2ckcA12 LYS 2589 H -0.02 0.30 -0.20 -0.55 8.42 7.95 2ckcA12 LYS 2589 HA 0.00 0.10 0.42 -0.75 4.32 4.09 2ckcA12 LYS 2589 HB2 0.00 0.02 0.05 -0.04 1.87 1.90 2ckcA12 LYS 2589 HB3 -0.00 -0.05 0.13 -0.04 1.79 1.83 2ckcA12 LYS 2589 HG2 -0.01 0.15 0.11 -0.04 1.46 1.67 2ckcA12 LYS 2589 HG3 -0.00 -0.01 -0.04 -0.04 1.46 1.37 2ckcA12 LYS 2589 HD2 -0.01 -0.06 -0.01 -0.04 1.69 1.57 2ckcA12 LYS 2589 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.65 2ckcA12 LYS 2589 HE2 0.00 0.00 -0.04 -0.04 2.99 2.91 2ckcA12 LYS 2589 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 2ckcA12 ASP 2590 H -0.01 0.27 -0.27 -0.55 8.40 7.85 2ckcA12 ASP 2590 HA 0.03 0.10 0.43 -0.75 4.63 4.44 2ckcA12 ASP 2590 HB2 0.00 0.05 0.06 -0.04 2.71 2.78 2ckcA12 ASP 2590 HB3 0.07 -0.02 0.11 -0.04 2.70 2.82 2ckcA12 LEU 2591 H -0.00 0.31 -0.54 -0.55 8.37 7.58 2ckcA12 LEU 2591 HA 0.01 0.03 0.23 -0.75 4.35 3.87 2ckcA12 LEU 2591 HB2 -0.03 0.08 0.01 -0.04 1.64 1.65 2ckcA12 LEU 2591 HB3 0.01 0.08 0.08 -0.04 1.64 1.77 2ckcA12 LEU 2591 HG 0.02 -0.04 -0.22 -0.04 1.64 1.36 2ckcA12 LEU 2591 HD13 -0.06 -0.00 -0.06 -0.04 0.93 0.77 2ckcA12 LEU 2591 HD23 0.03 0.00 -0.05 -0.04 0.89 0.82 2ckcA12 VAL 2592 H 0.03 0.27 -0.22 -0.55 8.24 7.77 2ckcA12 VAL 2592 HA 0.03 0.07 0.29 -0.75 4.13 3.77 2ckcA12 VAL 2592 HB 0.02 0.01 0.01 -0.04 2.12 2.12 2ckcA12 VAL 2592 HG13 0.02 0.02 0.02 -0.04 0.97 0.99 2ckcA12 VAL 2592 HG23 0.02 0.04 -0.00 -0.04 0.95 0.97 2ckcA12 GLU 2593 H 0.06 0.23 -0.35 -0.55 8.60 7.99 2ckcA12 GLU 2593 HA 0.02 0.07 0.48 -0.75 4.29 4.10 2ckcA12 GLU 2593 HB2 0.08 0.17 0.17 -0.04 2.09 2.47 2ckcA12 GLU 2593 HB3 0.04 -0.01 0.03 -0.04 1.99 2.00 2ckcA12 GLU 2593 HG2 0.03 -0.01 0.04 -0.04 2.34 2.35 2ckcA12 GLU 2593 HG3 0.03 -0.00 0.03 -0.04 2.34 2.36 2ckcA12 TRP 2594 H 0.21 0.59 -0.02 -0.55 7.97 8.20 2ckcA12 TRP 2594 HA 0.03 0.02 0.41 -0.75 4.62 4.32 2ckcA12 TRP 2594 HB2 -0.04 0.01 0.05 -0.04 3.23 3.22 2ckcA12 TRP 2594 HB3 -0.11 0.11 0.09 -0.04 3.23 3.29 2ckcA12 TRP 2594 HD1 0.02 -0.02 -0.00 -0.04 7.22 7.18 2ckcA12 TRP 2594 HE1 -0.06 0.00 -0.02 -0.04 10.20 10.08 2ckcA12 TRP 2594 HE3 -0.38 0.07 -0.25 -0.04 7.59 7.00 2ckcA12 TRP 2594 HZ2 -0.33 -0.02 -0.08 -0.04 7.44 6.97 2ckcA12 TRP 2594 HZ3 -0.03 0.00 -0.10 -0.04 7.13 6.97 2ckcA12 TRP 2594 HH2 -0.15 -0.08 -0.21 -0.04 7.19 6.72 2ckcA12 LEU 2595 H 0.12 0.60 -0.20 -0.55 8.37 8.34 2ckcA12 LEU 2595 HA -0.23 0.09 0.27 -0.75 4.35 3.72 2ckcA12 LEU 2595 HB2 -0.00 0.07 0.08 -0.04 1.64 1.75 2ckcA12 LEU 2595 HB3 -0.02 -0.01 -0.11 -0.04 1.64 1.45 2ckcA12 LEU 2595 HG -0.32 -0.00 -0.04 -0.04 1.64 1.24 2ckcA12 LEU 2595 HD13 -0.26 0.07 -0.07 -0.04 0.93 0.63 2ckcA12 LEU 2595 HD23 0.07 -0.03 -0.15 -0.04 0.89 0.74 2ckcA12 LYS 2596 H -0.03 0.32 -0.37 -0.55 8.42 7.79 2ckcA12 LYS 2596 HA -0.04 0.08 0.50 -0.75 4.32 4.11 2ckcA12 LYS 2596 HB2 -0.04 -0.05 0.06 -0.04 1.87 1.79 2ckcA12 LYS 2596 HB3 -0.02 0.03 0.12 -0.04 1.79 1.88 2ckcA12 LYS 2596 HG2 -0.03 0.13 0.27 -0.04 1.46 1.79 2ckcA12 LYS 2596 HG3 -0.07 0.00 -0.04 -0.04 1.46 1.30 2ckcA12 LYS 2596 HD2 -0.03 -0.05 0.02 -0.04 1.69 1.60 2ckcA12 LYS 2596 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.57 2ckcA12 LYS 2596 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.96 2ckcA12 LYS 2596 HE3 -0.00 -0.03 -0.07 -0.04 2.99 2.84 2ckcA12 LEU 2597 H -0.17 0.36 -0.20 -0.55 8.37 7.82 2ckcA12 LEU 2597 HA -0.27 0.02 0.55 -0.75 4.35 3.90 2ckcA12 LEU 2597 HB2 -0.43 0.13 0.17 -0.04 1.64 1.47 2ckcA12 LEU 2597 HB3 -0.79 -0.07 -0.00 -0.04 1.64 0.74 2ckcA12 LEU 2597 HG -0.22 -0.05 0.02 -0.04 1.64 1.35 2ckcA12 LEU 2597 HD13 -0.20 -0.01 0.04 -0.04 0.93 0.71 2ckcA12 LEU 2597 HD23 -0.11 0.05 0.00 -0.04 0.89 0.79 2ckcA12 HIS 2598 H -0.32 0.44 -0.28 -0.55 8.41 7.71 2ckcA12 HIS 2598 HA -0.23 0.15 0.95 -0.75 4.63 4.75 2ckcA12 HIS 2598 HB2 -0.94 0.07 0.14 -0.04 3.26 2.49 2ckcA12 HIS 2598 HB3 -0.36 -0.18 0.05 -0.04 3.20 2.67 2ckcA12 HIS 2598 HD2 -2.19 0.13 0.03 -0.04 6.97 4.90 2ckcA12 HIS 2598 HE1 -0.23 -0.03 -0.04 -0.04 7.75 7.41 2ckcA12 PRO 2599 HA 0.17 0.16 0.58 -0.51 4.44 4.85 2ckcA12 PRO 2599 HB2 0.04 -0.02 0.08 -0.04 2.28 2.34 2ckcA12 PRO 2599 HB3 0.03 0.08 0.12 -0.04 2.02 2.20 2ckcA12 PRO 2599 HG2 0.00 -0.04 -0.01 -0.04 2.03 1.94 2ckcA12 PRO 2599 HG3 -0.02 0.06 0.04 -0.04 2.03 2.06 2ckcA12 PRO 2599 HD2 -0.08 0.07 0.15 -0.04 3.68 3.78 2ckcA12 PRO 2599 HD3 -0.10 0.35 -0.35 -0.04 3.65 3.51 2ckcA12 THR 2600 H 0.09 0.06 -0.46 -0.55 8.28 7.43 2ckcA12 THR 2600 HA 0.06 0.17 0.51 -0.75 4.39 4.38 2ckcA12 THR 2600 HB 0.06 -0.21 0.14 -0.04 4.32 4.26 2ckcA12 THR 2600 HG23 0.02 0.03 0.00 -0.04 1.22 1.23 2ckcA12 TYR 2601 H 0.41 0.26 -0.50 -0.55 8.29 7.91 2ckcA12 TYR 2601 HA 0.12 -0.09 0.75 -0.75 4.56 4.59 2ckcA12 TYR 2601 HB2 0.47 -0.00 0.02 -0.04 3.06 3.51 2ckcA12 TYR 2601 HB3 0.23 0.06 0.07 -0.04 2.98 3.30 2ckcA12 TYR 2601 HD2 0.19 0.03 -0.04 -0.04 7.15 7.30 2ckcA12 TYR 2601 HE2 0.09 -0.02 -0.12 -0.04 6.85 6.76 2ckcA12 THR 2602 H 0.07 0.74 0.44 -0.55 8.28 8.97 2ckcA12 THR 2602 HA -0.59 0.12 0.41 -0.75 4.39 3.58 2ckcA12 THR 2602 HB -0.11 0.08 -0.09 -0.04 4.32 4.17 2ckcA12 THR 2602 HG23 -0.03 0.01 -0.20 -0.04 1.22 0.96 2ckcA12 VAL 2603 H -0.15 0.17 0.12 -0.55 8.24 7.83 2ckcA12 VAL 2603 HA 0.03 0.09 0.79 -0.75 4.13 4.28 2ckcA12 VAL 2603 HB -0.02 -0.00 0.02 -0.04 2.12 2.07 2ckcA12 VAL 2603 HG13 0.00 -0.01 -0.30 -0.04 0.97 0.62 2ckcA12 VAL 2603 HG23 0.03 0.00 -0.05 -0.04 0.95 0.89 2ckcA12 ASP 2604 H -0.02 0.39 0.39 -0.55 8.40 8.61 2ckcA12 ASP 2604 HA -0.02 0.11 0.56 -0.75 4.63 4.53 2ckcA12 ASP 2604 HB2 -0.03 -0.06 -0.25 -0.04 2.71 2.32 2ckcA12 ASP 2604 HB3 -0.05 0.09 -0.23 -0.04 2.70 2.46 2ckcA12 MET 2605 H -0.05 0.52 0.12 -0.55 8.47 8.52 2ckcA12 MET 2605 HA -0.03 0.24 0.94 -0.75 4.52 4.91 2ckcA12 MET 2605 HB2 -0.09 -0.05 0.01 -0.04 2.15 1.98 2ckcA12 MET 2605 HB3 -0.11 0.01 0.23 -0.04 2.03 2.12 2ckcA12 MET 2605 HG2 -0.08 0.08 -0.00 -0.04 2.63 2.58 2ckcA12 MET 2605 HG3 -0.25 -0.06 -0.03 -0.04 2.56 2.18 2ckcA12 MET 2605 HE3 -0.22 -0.00 -0.05 -0.04 2.10 1.78 2ckcA12 PRO 2606 HA 0.01 0.09 0.57 -0.51 4.44 4.60 2ckcA12 PRO 2606 HB2 0.02 0.01 -0.04 -0.04 2.28 2.23 2ckcA12 PRO 2606 HB3 0.01 -0.00 0.04 -0.04 2.02 2.02 2ckcA12 PRO 2606 HG2 0.00 0.02 0.03 -0.04 2.03 2.04 2ckcA12 PRO 2606 HG3 -0.01 0.09 -0.13 -0.04 2.03 1.94 2ckcA12 PRO 2606 HD2 0.01 0.08 0.24 -0.04 3.68 3.97 2ckcA12 PRO 2606 HD3 -0.01 0.51 0.01 -0.04 3.65 4.12 2ckcA12 SER 2607 H 0.05 0.32 0.07 -0.55 8.46 8.35 2ckcA12 SER 2607 HA 0.16 0.12 0.52 -0.75 4.49 4.52 2ckcA12 SER 2607 HB2 0.05 0.12 -0.31 -0.04 3.95 3.76 2ckcA12 SER 2607 HB3 0.05 -0.04 -0.11 -0.04 3.93 3.80 2ckcA12 TYR 2608 H 0.19 0.45 0.22 -0.55 8.29 8.59 2ckcA12 TYR 2608 HA -0.00 0.09 0.42 -0.75 4.56 4.31 2ckcA12 TYR 2608 HB2 -0.00 -0.02 0.12 -0.04 3.06 3.12 2ckcA12 TYR 2608 HB3 -0.00 0.10 -0.23 -0.04 2.98 2.81 2ckcA12 TYR 2608 HD2 -0.00 -0.06 -0.10 -0.04 7.15 6.95 2ckcA12 TYR 2608 HE2 0.00 -0.00 -0.02 -0.04 6.85 6.79 2ckcA12 VAL 2609 H -0.07 0.13 0.10 -0.55 8.24 7.86 2ckcA12 VAL 2609 HA -0.23 0.22 0.87 -0.75 4.13 4.23 2ckcA12 VAL 2609 HB -0.08 -0.00 0.08 -0.04 2.12 2.08 2ckcA12 VAL 2609 HG13 -0.06 -0.01 0.07 -0.04 0.97 0.92 2ckcA12 VAL 2609 HG23 -0.11 0.02 -0.10 -0.04 0.95 0.71 2ckcA12 PRO 2610 HA -0.62 0.02 0.32 -0.51 4.44 3.64 2ckcA12 PRO 2610 HB2 -0.11 -0.02 0.14 -0.04 2.28 2.24 2ckcA12 PRO 2610 HB3 -0.09 0.03 0.05 -0.04 2.02 1.96 2ckcA12 PRO 2610 HG2 -0.10 0.01 0.11 -0.04 2.03 2.02 2ckcA12 PRO 2610 HG3 -0.14 0.07 0.11 -0.04 2.03 2.02 2ckcA12 PRO 2610 HD2 -0.17 0.04 0.21 -0.04 3.68 3.73 2ckcA12 PRO 2610 HD3 -0.23 0.37 0.40 -0.04 3.65 4.15 2ckcA12 LYS 2611 H -0.16 0.21 0.21 -0.55 8.42 8.12 2ckcA12 LYS 2611 HA -0.03 0.14 0.90 -0.75 4.32 4.57 2ckcA12 LYS 2611 HB2 0.15 -0.03 0.07 -0.04 1.87 2.02 2ckcA12 LYS 2611 HB3 0.05 0.05 -0.32 -0.04 1.79 1.52 2ckcA12 LYS 2611 HG2 -0.02 -0.02 -0.10 -0.04 1.46 1.27 2ckcA12 LYS 2611 HG3 -0.08 0.39 -0.04 -0.04 1.46 1.68 2ckcA12 LYS 2611 HD2 0.14 -0.00 0.04 -0.04 1.69 1.83 2ckcA12 LYS 2611 HD3 0.05 0.02 0.00 -0.04 1.68 1.72 2ckcA12 LYS 2611 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 2ckcA12 LYS 2611 HE3 0.05 0.00 0.04 -0.04 2.99 3.04 2ckcA12 ASN 2612 H 0.00 0.20 0.07 -0.55 8.53 8.26 2ckcA12 ASN 2612 HA 0.04 0.15 0.59 -0.75 4.76 4.78 2ckcA12 ASN 2612 HB2 0.01 -0.02 0.10 -0.04 2.88 2.92 2ckcA12 ASN 2612 HB3 0.02 0.02 0.03 -0.04 2.79 2.82 2ckcA12 ASN 2612 HD21 0.00 0.02 -0.02 -0.04 7.03 6.99 2ckcA12 ASN 2612 HD22 0.01 -0.00 0.00 -0.04 7.74 7.70 2ckcA12 ALA 2613 H 0.02 0.09 -0.09 -0.55 8.40 7.87 2ckcA12 ALA 2613 HA 0.04 0.20 0.88 -0.75 4.34 4.70 2ckcA12 ALA 2613 HB3 0.02 0.02 0.11 -0.04 1.41 1.53 2ckcA12 ASP 2614 H 0.07 0.30 -0.24 -0.55 8.40 7.98 2ckcA12 ASP 2614 HA 0.08 0.15 0.49 -0.75 4.63 4.60 2ckcA12 ASP 2614 HB2 0.15 0.02 0.15 -0.04 2.71 2.98 2ckcA12 ASP 2614 HB3 0.16 0.14 0.00 -0.04 2.70 2.97 2ckcA12 VAL 2615 H 0.05 0.01 -0.76 -0.55 8.24 6.99 2ckcA12 VAL 2615 HA 0.05 -0.02 0.24 -0.75 4.13 3.65 2ckcA12 VAL 2615 HB 0.07 0.20 0.24 -0.04 2.12 2.58 2ckcA12 VAL 2615 HG13 0.11 -0.02 -0.14 -0.04 0.97 0.88 2ckcA12 VAL 2615 HG23 0.05 0.01 -0.13 -0.04 0.95 0.83 2ckcA12 LEU 2616 H 0.04 0.10 -0.04 -0.55 8.37 7.93 2ckcA12 LEU 2616 HA 0.06 0.13 0.77 -0.75 4.35 4.55 2ckcA12 LEU 2616 HB2 0.01 -0.01 0.11 -0.04 1.64 1.71 2ckcA12 LEU 2616 HB3 -0.02 0.12 -0.10 -0.04 1.64 1.59 2ckcA12 LEU 2616 HG 0.09 0.03 0.03 -0.04 1.64 1.75 2ckcA12 LEU 2616 HD13 0.16 0.04 -0.02 -0.04 0.93 1.07 2ckcA12 LEU 2616 HD23 0.06 -0.02 -0.07 -0.04 0.89 0.82 2ckcA12 PHE 2617 H 0.14 0.35 0.13 -0.55 8.34 8.41 2ckcA12 PHE 2617 HA -0.05 0.13 0.59 -0.75 4.62 4.54 2ckcA12 PHE 2617 HB2 -0.03 0.08 0.05 -0.04 3.15 3.21 2ckcA12 PHE 2617 HB3 -0.05 -0.02 0.06 -0.04 3.06 3.00 2ckcA12 PHE 2617 HD2 -0.04 -0.01 -0.10 -0.04 7.28 7.09 2ckcA12 PHE 2617 HE2 -0.02 -0.00 -0.01 -0.04 7.38 7.30 2ckcA12 PHE 2617 HZ -0.02 0.00 0.00 -0.04 7.32 7.26 2ckcA12 SER 2618 H -0.01 0.05 -0.03 -0.55 8.46 7.92 2ckcA12 SER 2618 HA -0.22 0.21 0.84 -0.75 4.49 4.57 2ckcA12 SER 2618 HB2 -0.61 -0.05 0.17 -0.04 3.95 3.42 2ckcA12 SER 2618 HB3 -0.63 0.04 0.01 -0.04 3.93 3.30 2ckcA12 SER 2619 H -0.24 0.28 -0.08 -0.55 8.46 7.88 2ckcA12 SER 2619 HA -0.15 0.08 0.59 -0.75 4.49 4.26 2ckcA12 SER 2619 HB2 -0.12 -0.02 0.15 -0.04 3.95 3.93 2ckcA12 SER 2619 HB3 -0.07 0.02 -0.01 -0.04 3.93 3.83 2ckcA12 PHE 2620 H -0.07 0.27 0.10 -0.55 8.34 8.08 2ckcA12 PHE 2620 HA -0.00 0.04 0.58 -0.75 4.62 4.48 2ckcA12 PHE 2620 HB2 -0.00 0.03 0.18 -0.04 3.15 3.32 2ckcA12 PHE 2620 HB3 -0.00 0.01 0.01 -0.04 3.06 3.03 2ckcA12 PHE 2620 HD2 0.00 0.01 0.04 -0.04 7.28 7.29 2ckcA12 PHE 2620 HE2 0.01 0.01 0.04 -0.04 7.38 7.39 2ckcA12 PHE 2620 HZ 0.00 -0.02 0.07 -0.04 7.32 7.34 2ckcA12 GLN 2621 H 0.06 0.30 0.22 -0.55 8.47 8.51 2ckcA12 GLN 2621 HA 0.05 0.18 0.75 -0.75 4.36 4.59 2ckcA12 GLN 2621 HB2 0.01 0.03 0.03 -0.04 2.15 2.18 2ckcA12 GLN 2621 HB3 0.02 0.02 0.08 -0.04 2.02 2.10 2ckcA12 GLN 2621 HG2 0.02 -0.02 -0.07 -0.04 2.40 2.29 2ckcA12 GLN 2621 HG3 0.02 0.01 0.06 -0.04 2.39 2.43 2ckcA12 GLN 2621 HE21 -0.00 -0.00 -0.01 -0.04 6.97 6.92 2ckcA12 GLN 2621 HE22 0.00 -0.01 0.00 -0.04 7.69 7.65 2ckcA12 LYS 2622 H 0.10 -0.01 -0.00 -0.55 8.42 7.94 2ckcA12 LYS 2622 HA 0.07 0.03 0.14 -0.75 4.32 3.82 2ckcA12 LYS 2622 HB2 0.04 0.26 0.07 -0.04 1.87 2.19 2ckcA12 LYS 2622 HB3 0.03 0.01 0.04 -0.04 1.79 1.83 2ckcA12 LYS 2622 HG2 0.05 -0.03 -0.08 -0.04 1.46 1.37 2ckcA12 LYS 2622 HG3 0.09 -0.04 -0.46 -0.04 1.46 1.02 2ckcA12 LYS 2622 HD2 0.01 0.05 -0.10 -0.04 1.69 1.61 2ckcA12 LYS 2622 HD3 -0.01 0.00 -0.04 -0.04 1.68 1.59 2ckcA12 LYS 2622 HE2 -0.13 -0.04 -0.04 -0.04 2.99 2.74 2ckcA12 LYS 2622 HE3 -0.05 0.01 -0.07 -0.04 2.99 2.83