============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 4 0.840 29.368 4.120 44.938 -99.200 -91.000 HIS 8 0.900 25.582 14.226 58.932 -99.200 -91.000 PHE 30 1.000 29.456 3.651 50.823 -99.200 -91.000 PHE 36 1.000 32.474 7.225 48.167 -99.200 -91.000 HIS 51 0.900 27.369 22.257 55.349 -99.200 -91.000 PHE 71 1.000 38.062 7.458 41.527 -99.200 -91.000 HIS 72 0.900 37.036 13.847 36.410 -99.200 -91.000 PHE 96 1.000 24.271 23.561 48.006 -99.200 -91.000 PHE 101 1.000 14.507 15.688 49.339 -99.200 -91.000 HIS 104 0.900 9.218 19.129 41.431 -99.200 -91.000 HIS 108 0.900 14.793 17.092 35.844 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ktoA1 PRO 12 HA -0.03 0.20 0.35 -0.51 4.44 4.45 3ktoA1 PRO 12 HB2 -0.03 -0.02 0.13 -0.04 2.28 2.32 3ktoA1 PRO 12 HB3 -0.03 0.02 0.04 -0.04 2.02 2.01 3ktoA1 PRO 12 HG2 -0.02 0.03 0.06 -0.04 2.03 2.07 3ktoA1 PRO 12 HG3 -0.01 0.01 0.06 -0.04 2.03 2.04 3ktoA1 PRO 12 HD2 -0.01 -0.04 0.03 -0.04 3.68 3.62 3ktoA1 PRO 12 HD3 -0.01 -0.04 0.04 -0.04 3.65 3.59 3ktoA1 ILE 13 H -0.09 0.68 0.34 -0.55 8.25 8.63 3ktoA1 ILE 13 HA -0.10 0.26 1.17 -0.75 4.18 4.75 3ktoA1 ILE 13 HB -0.28 -0.09 -0.08 -0.04 1.89 1.41 3ktoA1 ILE 13 HG12 -0.05 0.05 -0.19 -0.04 1.49 1.27 3ktoA1 ILE 13 HG13 -0.06 0.03 -0.29 -0.04 1.21 0.85 3ktoA1 ILE 13 HG23 -0.24 0.00 -0.11 -0.04 0.93 0.54 3ktoA1 ILE 13 HD13 0.01 -0.04 -0.10 -0.04 0.88 0.71 3ktoA1 ILE 14 H -0.13 0.70 0.32 -0.55 8.25 8.59 3ktoA1 ILE 14 HA -0.17 0.25 1.00 -0.75 4.18 4.51 3ktoA1 ILE 14 HB -0.06 -0.03 -0.03 -0.04 1.89 1.72 3ktoA1 ILE 14 HG12 -0.07 -0.03 -0.06 -0.04 1.49 1.30 3ktoA1 ILE 14 HG13 -0.07 -0.03 -0.37 -0.04 1.21 0.70 3ktoA1 ILE 14 HG23 -0.04 -0.02 -0.49 -0.04 0.93 0.35 3ktoA1 ILE 14 HD13 -0.04 0.01 -0.16 -0.04 0.88 0.65 3ktoA1 TYR 15 H -0.07 0.45 0.27 -0.55 8.29 8.38 3ktoA1 TYR 15 HA 0.14 0.26 0.83 -0.75 4.56 5.04 3ktoA1 TYR 15 HB2 -0.02 0.04 0.13 -0.04 3.06 3.16 3ktoA1 TYR 15 HB3 0.19 -0.03 -0.04 -0.04 2.98 3.06 3ktoA1 TYR 15 HD2 0.30 0.08 -0.02 -0.04 7.15 7.46 3ktoA1 TYR 15 HE2 0.15 -0.01 -0.03 -0.04 6.85 6.93 3ktoA1 LEU 16 H 0.19 0.57 0.32 -0.55 8.37 8.90 3ktoA1 LEU 16 HA -0.00 0.49 1.01 -0.75 4.35 5.10 3ktoA1 LEU 16 HB2 -0.01 0.05 -0.12 -0.04 1.64 1.52 3ktoA1 LEU 16 HB3 0.02 -0.08 0.01 -0.04 1.64 1.55 3ktoA1 LEU 16 HG -0.01 -0.13 -0.34 -0.04 1.64 1.12 3ktoA1 LEU 16 HD13 -0.07 0.04 -0.19 -0.04 0.93 0.67 3ktoA1 LEU 16 HD23 -0.04 -0.02 -0.16 -0.04 0.89 0.63 3ktoA1 VAL 17 H -0.05 0.82 0.32 -0.55 8.24 8.78 3ktoA1 VAL 17 HA 0.11 0.25 0.98 -0.75 4.13 4.71 3ktoA1 VAL 17 HB -0.12 -0.06 0.19 -0.04 2.12 2.10 3ktoA1 VAL 17 HG13 0.01 -0.04 -0.25 -0.04 0.97 0.64 3ktoA1 VAL 17 HG23 -0.36 0.06 -0.18 -0.04 0.95 0.43 3ktoA1 ASP 18 H 0.05 0.73 0.16 -0.55 8.40 8.80 3ktoA1 ASP 18 HA 0.05 -0.06 0.66 -0.75 4.63 4.52 3ktoA1 ASP 18 HB2 -0.05 0.16 -0.34 -0.04 2.71 2.44 3ktoA1 ASP 18 HB3 -0.04 0.06 -0.08 -0.04 2.70 2.61 3ktoA1 HIS 19 H 0.28 0.04 0.14 -0.55 8.41 8.33 3ktoA1 HIS 19 HA 0.02 0.31 0.65 -0.75 4.63 4.86 3ktoA1 HIS 19 HB2 0.02 0.08 0.26 -0.04 3.26 3.58 3ktoA1 HIS 19 HB3 0.02 0.03 0.24 -0.04 3.20 3.45 3ktoA1 HIS 19 HD2 0.02 0.10 -0.03 -0.04 6.97 7.02 3ktoA1 HIS 19 HE1 0.03 0.07 -0.02 -0.04 7.75 7.79 3ktoA1 GLN 20 H -0.34 0.03 -0.31 -0.55 8.47 7.30 3ktoA1 GLN 20 HA -0.16 0.17 0.77 -0.75 4.36 4.38 3ktoA1 GLN 20 HB2 -0.21 0.01 0.13 -0.04 2.15 2.04 3ktoA1 GLN 20 HB3 -0.12 -0.11 0.03 -0.04 2.02 1.78 3ktoA1 GLN 20 HG2 -0.74 -0.07 -0.02 -0.04 2.40 1.53 3ktoA1 GLN 20 HG3 -0.18 0.06 0.02 -0.04 2.39 2.24 3ktoA1 GLN 20 HE21 0.03 0.07 -0.00 -0.04 6.97 7.03 3ktoA1 GLN 20 HE22 -0.07 -0.06 -0.05 -0.04 7.69 7.48 3ktoA1 LYS 21 H -0.04 0.27 0.20 -0.55 8.42 8.30 3ktoA1 LYS 21 HA -0.02 0.14 0.35 -0.75 4.32 4.03 3ktoA1 LYS 21 HB2 -0.01 -0.05 0.16 -0.04 1.87 1.93 3ktoA1 LYS 21 HB3 -0.01 0.06 -0.01 -0.04 1.79 1.79 3ktoA1 LYS 21 HG2 -0.00 0.04 0.05 -0.04 1.46 1.50 3ktoA1 LYS 21 HG3 0.00 0.05 0.12 -0.04 1.46 1.59 3ktoA1 LYS 21 HD2 -0.00 0.02 0.02 -0.04 1.69 1.68 3ktoA1 LYS 21 HD3 0.01 0.04 0.03 -0.04 1.68 1.72 3ktoA1 LYS 21 HE2 -0.00 -0.06 0.05 -0.04 2.99 2.94 3ktoA1 LYS 21 HE3 0.00 0.03 0.03 -0.04 2.99 3.01 3ktoA1 ASP 22 H -0.03 0.10 -0.10 -0.55 8.40 7.83 3ktoA1 ASP 22 HA -0.01 0.11 0.38 -0.75 4.63 4.36 3ktoA1 ASP 22 HB2 -0.01 -0.04 0.02 -0.04 2.71 2.63 3ktoA1 ASP 22 HB3 -0.00 0.06 0.01 -0.04 2.70 2.72 3ktoA1 ALA 23 H -0.04 0.05 -0.42 -0.55 8.40 7.45 3ktoA1 ALA 23 HA 0.01 0.05 0.38 -0.75 4.34 4.02 3ktoA1 ALA 23 HB3 -0.06 0.05 0.03 -0.04 1.41 1.38 3ktoA1 ARG 24 H -0.04 0.48 -0.10 -0.55 8.46 8.25 3ktoA1 ARG 24 HA -0.03 0.04 0.30 -0.75 4.34 3.90 3ktoA1 ARG 24 HB2 -0.03 0.07 0.06 -0.04 1.90 1.97 3ktoA1 ARG 24 HB3 -0.03 0.01 -0.03 -0.04 1.80 1.71 3ktoA1 ARG 24 HG2 -0.02 -0.05 -0.06 -0.04 1.67 1.49 3ktoA1 ARG 24 HG3 -0.03 0.10 -0.09 -0.04 1.67 1.61 3ktoA1 ARG 24 HD2 -0.03 -0.04 -0.15 -0.04 3.22 2.96 3ktoA1 ARG 24 HD3 0.01 0.18 -0.20 -0.04 3.22 3.17 3ktoA1 ALA 25 H -0.01 0.44 -0.28 -0.55 8.40 8.00 3ktoA1 ALA 25 HA -0.01 0.06 0.43 -0.75 4.34 4.07 3ktoA1 ALA 25 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 3ktoA1 ALA 26 H 0.01 0.78 0.09 -0.55 8.40 8.73 3ktoA1 ALA 26 HA 0.02 0.00 0.39 -0.75 4.34 4.00 3ktoA1 ALA 26 HB3 0.05 -0.02 0.09 -0.04 1.41 1.49 3ktoA1 LEU 27 H 0.02 0.78 -0.10 -0.55 8.37 8.53 3ktoA1 LEU 27 HA 0.06 -0.02 0.38 -0.75 4.35 4.02 3ktoA1 LEU 27 HB2 -0.03 0.19 0.05 -0.04 1.64 1.81 3ktoA1 LEU 27 HB3 -0.04 0.06 -0.12 -0.04 1.64 1.50 3ktoA1 LEU 27 HG -0.09 0.02 -0.08 -0.04 1.64 1.45 3ktoA1 LEU 27 HD13 -0.19 -0.03 -0.09 -0.04 0.93 0.58 3ktoA1 LEU 27 HD23 -0.16 -0.01 -0.16 -0.04 0.89 0.52 3ktoA1 SER 28 H -0.00 0.48 -0.25 -0.55 8.46 8.14 3ktoA1 SER 28 HA -0.01 0.03 0.38 -0.75 4.49 4.13 3ktoA1 SER 28 HB2 -0.01 0.10 0.22 -0.04 3.95 4.22 3ktoA1 SER 28 HB3 -0.01 -0.06 0.06 -0.04 3.93 3.88 3ktoA1 LYS 29 H 0.01 0.46 -0.15 -0.55 8.42 8.19 3ktoA1 LYS 29 HA 0.00 0.03 0.44 -0.75 4.32 4.04 3ktoA1 LYS 29 HB2 0.02 0.08 0.17 -0.04 1.87 2.10 3ktoA1 LYS 29 HB3 0.01 -0.04 -0.00 -0.04 1.79 1.71 3ktoA1 LYS 29 HG2 0.00 -0.03 0.04 -0.04 1.46 1.43 3ktoA1 LYS 29 HG3 0.00 0.11 0.06 -0.04 1.46 1.59 3ktoA1 LYS 29 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 3ktoA1 LYS 29 HD3 0.00 -0.04 -0.03 -0.04 1.68 1.57 3ktoA1 LYS 29 HE2 0.00 0.04 -0.41 -0.04 2.99 2.58 3ktoA1 LYS 29 HE3 0.01 0.01 -0.09 -0.04 2.99 2.88 3ktoA1 LEU 30 H 0.04 0.50 -0.08 -0.55 8.37 8.28 3ktoA1 LEU 30 HA 0.03 -0.01 0.40 -0.75 4.35 4.02 3ktoA1 LEU 30 HB2 0.08 -0.06 0.11 -0.04 1.64 1.72 3ktoA1 LEU 30 HB3 0.09 0.11 0.12 -0.04 1.64 1.91 3ktoA1 LEU 30 HG 0.08 0.07 -0.28 -0.04 1.64 1.46 3ktoA1 LEU 30 HD13 0.06 -0.02 0.03 -0.04 0.93 0.96 3ktoA1 LEU 30 HD23 0.24 -0.03 -0.04 -0.04 0.89 1.02 3ktoA1 LEU 31 H 0.02 0.40 -0.36 -0.55 8.37 7.88 3ktoA1 LEU 31 HA 0.01 0.12 0.79 -0.75 4.35 4.51 3ktoA1 LEU 31 HB2 -0.01 0.08 -0.02 -0.04 1.64 1.65 3ktoA1 LEU 31 HB3 -0.01 -0.04 0.00 -0.04 1.64 1.55 3ktoA1 LEU 31 HG 0.01 0.02 -0.11 -0.04 1.64 1.52 3ktoA1 LEU 31 HD13 -0.04 -0.02 -0.16 -0.04 0.93 0.68 3ktoA1 LEU 31 HD23 0.01 -0.01 -0.19 -0.04 0.89 0.66 3ktoA1 SER 32 H 0.00 0.33 -0.14 -0.55 8.46 8.11 3ktoA1 SER 32 HA -0.01 0.04 0.47 -0.75 4.49 4.25 3ktoA1 SER 32 HB2 -0.00 -0.10 0.10 -0.04 3.95 3.91 3ktoA1 SER 32 HB3 -0.00 0.08 0.20 -0.04 3.93 4.17 3ktoA1 PRO 33 HA -0.00 0.09 0.49 -0.51 4.44 4.52 3ktoA1 PRO 33 HB2 0.01 -0.04 0.12 -0.04 2.28 2.32 3ktoA1 PRO 33 HB3 0.00 -0.05 0.07 -0.04 2.02 2.01 3ktoA1 PRO 33 HG2 0.01 0.05 -0.13 -0.04 2.03 1.92 3ktoA1 PRO 33 HG3 0.01 -0.04 0.00 -0.04 2.03 1.96 3ktoA1 PRO 33 HD2 0.01 0.04 -0.52 -0.04 3.68 3.17 3ktoA1 PRO 33 HD3 0.01 0.11 0.06 -0.04 3.65 3.79 3ktoA1 LEU 34 H -0.00 0.50 -0.80 -0.55 8.37 7.52 3ktoA1 LEU 34 HA -0.00 0.02 0.69 -0.75 4.35 4.31 3ktoA1 LEU 34 HB2 -0.00 0.27 0.08 -0.04 1.64 1.94 3ktoA1 LEU 34 HB3 -0.01 -0.02 -0.13 -0.04 1.64 1.43 3ktoA1 LEU 34 HG -0.01 -0.06 0.00 -0.04 1.64 1.54 3ktoA1 LEU 34 HD13 0.01 0.02 -0.08 -0.04 0.93 0.83 3ktoA1 LEU 34 HD23 -0.00 -0.00 -0.05 -0.04 0.89 0.79 3ktoA1 ASP 35 H -0.01 0.08 0.06 -0.55 8.40 7.98 3ktoA1 ASP 35 HA -0.01 0.12 0.51 -0.75 4.63 4.49 3ktoA1 ASP 35 HB2 -0.01 -0.03 0.11 -0.04 2.71 2.74 3ktoA1 ASP 35 HB3 -0.01 -0.02 0.20 -0.04 2.70 2.83 3ktoA1 VAL 36 H -0.02 0.69 0.11 -0.55 8.24 8.47 3ktoA1 VAL 36 HA -0.03 0.15 0.51 -0.75 4.13 4.01 3ktoA1 VAL 36 HB -0.03 0.08 -0.32 -0.04 2.12 1.81 3ktoA1 VAL 36 HG13 -0.03 -0.04 -0.37 -0.04 0.97 0.49 3ktoA1 VAL 36 HG23 -0.05 0.01 -0.26 -0.04 0.95 0.62 3ktoA1 THR 37 H -0.04 0.74 0.35 -0.55 8.28 8.79 3ktoA1 THR 37 HA -0.02 0.15 0.87 -0.75 4.39 4.63 3ktoA1 THR 37 HB -0.04 0.00 0.17 -0.04 4.32 4.41 3ktoA1 THR 37 HG23 -0.01 -0.03 -0.22 -0.04 1.22 0.91 3ktoA1 ILE 38 H -0.02 0.20 0.11 -0.55 8.25 7.98 3ktoA1 ILE 38 HA -0.03 0.33 0.89 -0.75 4.18 4.61 3ktoA1 ILE 38 HB -0.02 -0.05 0.18 -0.04 1.89 1.95 3ktoA1 ILE 38 HG12 -0.02 0.08 -0.17 -0.04 1.49 1.34 3ktoA1 ILE 38 HG13 -0.02 -0.02 -0.12 -0.04 1.21 1.01 3ktoA1 ILE 38 HG23 -0.02 -0.01 -0.21 -0.04 0.93 0.65 3ktoA1 ILE 38 HD13 -0.03 0.01 -0.26 -0.04 0.88 0.56 3ktoA1 GLN 39 H 0.01 0.42 0.17 -0.55 8.47 8.52 3ktoA1 GLN 39 HA -0.04 0.06 0.76 -0.75 4.36 4.38 3ktoA1 GLN 39 HB2 0.08 -0.01 -0.02 -0.04 2.15 2.16 3ktoA1 GLN 39 HB3 0.32 0.00 0.08 -0.04 2.02 2.38 3ktoA1 GLN 39 HG2 0.04 0.01 -0.21 -0.04 2.40 2.21 3ktoA1 GLN 39 HG3 -0.12 -0.01 0.00 -0.04 2.39 2.22 3ktoA1 GLN 39 HE21 0.14 -0.02 -0.03 -0.04 6.97 7.02 3ktoA1 GLN 39 HE22 0.00 0.01 -0.03 -0.04 7.69 7.63 3ktoA1 CYS 40 H -0.18 0.13 0.18 -0.55 8.50 8.09 3ktoA1 CYS 40 HA -0.02 0.31 1.05 -0.75 4.58 5.17 3ktoA1 CYS 40 HB2 -0.11 -0.05 0.03 -0.04 2.97 2.79 3ktoA1 CYS 40 HB3 -0.05 -0.04 0.03 -0.04 2.97 2.87 3ktoA1 PHE 41 H 0.10 0.66 0.41 -0.55 8.34 8.96 3ktoA1 PHE 41 HA 0.04 0.09 0.78 -0.75 4.62 4.78 3ktoA1 PHE 41 HB2 0.07 0.03 0.06 -0.04 3.15 3.27 3ktoA1 PHE 41 HB3 0.09 -0.12 -0.02 -0.04 3.06 2.96 3ktoA1 PHE 41 HD2 0.10 -0.03 -0.22 -0.04 7.28 7.08 3ktoA1 PHE 41 HE2 0.06 0.01 -0.15 -0.04 7.38 7.26 3ktoA1 PHE 41 HZ -0.05 -0.03 -0.12 -0.04 7.32 7.08 3ktoA1 ALA 42 H 0.14 0.19 0.11 -0.55 8.40 8.29 3ktoA1 ALA 42 HA 0.08 0.34 0.55 -0.75 4.34 4.56 3ktoA1 ALA 42 HB3 0.06 0.01 0.10 -0.04 1.41 1.54 3ktoA1 SER 43 H 0.16 0.25 -0.20 -0.55 8.46 8.13 3ktoA1 SER 43 HA 0.07 0.08 0.43 -0.75 4.49 4.31 3ktoA1 SER 43 HB2 0.04 -0.04 0.12 -0.04 3.95 4.03 3ktoA1 SER 43 HB3 0.06 0.19 -0.21 -0.04 3.93 3.94 3ktoA1 ALA 44 H 0.03 0.15 0.10 -0.55 8.40 8.13 3ktoA1 ALA 44 HA 0.04 0.16 0.43 -0.75 4.34 4.22 3ktoA1 ALA 44 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 3ktoA1 GLU 45 H 0.02 -0.03 -0.09 -0.55 8.60 7.95 3ktoA1 GLU 45 HA -0.01 0.16 0.35 -0.75 4.29 4.03 3ktoA1 GLU 45 HB2 0.00 -0.01 0.07 -0.04 2.09 2.11 3ktoA1 GLU 45 HB3 0.01 -0.13 0.04 -0.04 1.99 1.87 3ktoA1 GLU 45 HG2 -0.01 0.08 -0.28 -0.04 2.34 2.10 3ktoA1 GLU 45 HG3 -0.01 0.05 -0.00 -0.04 2.34 2.33 3ktoA1 SER 46 H 0.04 -0.13 -0.36 -0.55 8.46 7.47 3ktoA1 SER 46 HA 0.02 0.11 0.35 -0.75 4.49 4.21 3ktoA1 SER 46 HB2 0.10 -0.06 0.03 -0.04 3.95 3.97 3ktoA1 SER 46 HB3 0.17 -0.11 0.05 -0.04 3.93 4.00 3ktoA1 PHE 47 H 0.04 0.27 -0.28 -0.55 8.34 7.82 3ktoA1 PHE 47 HA -1.23 0.03 0.22 -0.75 4.62 2.89 3ktoA1 PHE 47 HB2 -0.41 -0.10 0.02 -0.04 3.15 2.63 3ktoA1 PHE 47 HB3 -0.27 0.06 0.13 -0.04 3.06 2.94 3ktoA1 PHE 47 HD2 -0.85 -0.01 -0.03 -0.04 7.28 6.35 3ktoA1 PHE 47 HE2 -0.75 -0.01 -0.05 -0.04 7.38 6.53 3ktoA1 PHE 47 HZ -0.35 0.01 -0.05 -0.04 7.32 6.89 3ktoA1 ARG 49 HA -0.14 -0.11 0.25 -0.75 4.34 3.59 3ktoA1 ARG 49 HB2 -0.09 0.16 0.02 -0.04 1.90 1.95 3ktoA1 ARG 49 HB3 -0.07 -0.11 0.06 -0.04 1.80 1.64 3ktoA1 ARG 49 HG2 -0.06 -0.07 0.07 -0.04 1.67 1.57 3ktoA1 ARG 49 HG3 -0.07 0.16 0.12 -0.04 1.67 1.84 3ktoA1 ARG 49 HD2 -0.02 -0.05 -0.02 -0.04 3.22 3.10 3ktoA1 ARG 49 HD3 -0.02 -0.03 0.01 -0.04 3.22 3.13 3ktoA1 GLN 50 H -0.58 0.63 -0.40 -0.55 8.47 7.57 3ktoA1 GLN 50 HA -0.21 -0.04 0.61 -0.75 4.36 3.97 3ktoA1 GLN 50 HB2 -0.63 -0.05 -0.03 -0.04 2.15 1.40 3ktoA1 GLN 50 HB3 -1.24 0.27 0.16 -0.04 2.02 1.18 3ktoA1 GLN 50 HG2 -0.55 -0.06 -0.13 -0.04 2.40 1.62 3ktoA1 GLN 50 HG3 -0.46 -0.01 -0.55 -0.04 2.39 1.34 3ktoA1 GLN 50 HE21 0.08 -0.08 0.01 -0.04 6.97 6.94 3ktoA1 GLN 50 HE22 0.00 0.33 -0.06 -0.04 7.69 7.92 3ktoA1 GLN 51 H -0.12 0.10 0.14 -0.55 8.47 8.04 3ktoA1 GLN 51 HA -0.14 0.08 0.52 -0.75 4.36 4.07 3ktoA1 GLN 51 HB2 -0.05 -0.02 0.17 -0.04 2.15 2.21 3ktoA1 GLN 51 HB3 -0.02 -0.03 0.05 -0.04 2.02 1.98 3ktoA1 GLN 51 HG2 -0.04 0.03 0.01 -0.04 2.40 2.35 3ktoA1 GLN 51 HG3 -0.01 -0.05 0.01 -0.04 2.39 2.29 3ktoA1 GLN 51 HE21 0.03 0.02 -0.02 -0.04 6.97 6.96 3ktoA1 GLN 51 HE22 0.00 -0.04 -0.01 -0.04 7.69 7.60 3ktoA1 ILE 52 H -0.23 0.21 0.17 -0.55 8.25 7.85 3ktoA1 ILE 52 HA -0.08 -0.03 0.33 -0.75 4.18 3.65 3ktoA1 ILE 52 HB -0.10 -0.03 0.12 -0.04 1.89 1.83 3ktoA1 ILE 52 HG12 -0.47 0.01 0.02 -0.04 1.49 1.01 3ktoA1 ILE 52 HG13 -0.53 0.06 0.14 -0.04 1.21 0.83 3ktoA1 ILE 52 HG23 0.10 0.03 -0.11 -0.04 0.93 0.90 3ktoA1 ILE 52 HD13 -1.41 -0.00 -0.00 -0.04 0.88 -0.58 3ktoA1 SER 53 H 0.33 0.06 0.21 -0.55 8.46 8.52 3ktoA1 SER 53 HA 0.09 0.11 0.52 -0.75 4.49 4.45 3ktoA1 SER 53 HB2 0.15 0.11 0.13 -0.04 3.95 4.30 3ktoA1 SER 53 HB3 0.16 0.00 0.10 -0.04 3.93 4.16 3ktoA1 ASP 54 H 0.06 0.14 0.19 -0.55 8.40 8.24 3ktoA1 ASP 54 HA 0.08 0.21 0.52 -0.75 4.63 4.68 3ktoA1 ASP 54 HB2 0.04 -0.06 0.12 -0.04 2.71 2.77 3ktoA1 ASP 54 HB3 0.04 0.04 0.12 -0.04 2.70 2.86 3ktoA1 ASP 55 H 0.04 -0.06 -0.34 -0.55 8.40 7.50 3ktoA1 ASP 55 HA 0.01 0.25 0.71 -0.75 4.63 4.84 3ktoA1 ASP 55 HB2 0.01 -0.05 0.00 -0.04 2.71 2.62 3ktoA1 ASP 55 HB3 -0.01 0.04 0.12 -0.04 2.70 2.80 3ktoA1 ALA 56 H 0.03 0.31 -0.42 -0.55 8.40 7.78 3ktoA1 ALA 56 HA -0.17 0.12 0.74 -0.75 4.34 4.28 3ktoA1 ALA 56 HB3 -0.05 0.00 0.07 -0.04 1.41 1.40 3ktoA1 ILE 57 H -0.09 0.47 0.38 -0.55 8.25 8.46 3ktoA1 ILE 57 HA 0.01 0.24 0.96 -0.75 4.18 4.63 3ktoA1 ILE 57 HB -0.01 0.05 0.07 -0.04 1.89 1.95 3ktoA1 ILE 57 HG12 -0.05 -0.02 -0.05 -0.04 1.49 1.33 3ktoA1 ILE 57 HG13 -0.04 0.00 -0.29 -0.04 1.21 0.84 3ktoA1 ILE 57 HG23 -0.01 0.02 -0.13 -0.04 0.93 0.77 3ktoA1 ILE 57 HD13 -0.03 0.01 -0.18 -0.04 0.88 0.64 3ktoA1 GLY 58 H -0.07 0.22 0.20 -0.55 8.43 8.24 3ktoA1 GLY 58 HA2 0.01 0.23 0.41 -0.51 4.01 4.15 3ktoA1 GLY 58 HA3 -0.02 0.05 0.23 -0.51 4.01 3.76 3ktoA1 ILE 60 HA -0.09 0.07 0.42 -0.75 4.18 3.82 3ktoA1 ILE 60 HB -0.07 -0.07 0.05 -0.04 1.89 1.76 3ktoA1 ILE 60 HG12 -0.08 -0.04 0.02 -0.04 1.49 1.34 3ktoA1 ILE 60 HG13 -0.06 0.05 -0.15 -0.04 1.21 1.02 3ktoA1 ILE 60 HG23 -0.14 -0.03 -0.18 -0.04 0.93 0.54 3ktoA1 ILE 60 HD13 -0.09 -0.01 -0.14 -0.04 0.88 0.60 3ktoA1 ILE 61 H -0.11 0.57 0.32 -0.55 8.25 8.47 3ktoA1 ILE 61 HA -0.10 0.22 1.12 -0.75 4.18 4.67 3ktoA1 ILE 61 HB -0.10 -0.05 -0.02 -0.04 1.89 1.67 3ktoA1 ILE 61 HG12 -0.20 0.04 -0.17 -0.04 1.49 1.13 3ktoA1 ILE 61 HG13 -0.13 0.05 -0.44 -0.04 1.21 0.65 3ktoA1 ILE 61 HG23 -0.09 0.03 -0.07 -0.04 0.93 0.75 3ktoA1 ILE 61 HD13 -0.15 -0.00 -0.11 -0.04 0.88 0.58 3ktoA1 GLU 62 H -0.06 0.61 0.33 -0.55 8.60 8.94 3ktoA1 GLU 62 HA -0.12 0.12 0.63 -0.75 4.29 4.16 3ktoA1 GLU 62 HB2 -0.04 0.05 0.16 -0.04 2.09 2.22 3ktoA1 GLU 62 HB3 0.03 0.07 0.29 -0.04 1.99 2.34 3ktoA1 GLU 62 HG2 0.23 -0.09 -0.05 -0.04 2.34 2.39 3ktoA1 GLU 62 HG3 0.10 -0.16 -0.45 -0.04 2.34 1.78 3ktoA1 ALA 63 H -0.22 0.28 0.26 -0.55 8.40 8.17 3ktoA1 ALA 63 HA -0.13 0.09 0.38 -0.75 4.34 3.93 3ktoA1 ALA 63 HB3 -0.37 0.04 0.12 -0.04 1.41 1.15 3ktoA1 HIS 64 H -0.12 0.10 -0.22 -0.55 8.41 7.63 3ktoA1 HIS 64 HA 0.00 0.26 0.94 -0.75 4.63 5.08 3ktoA1 HIS 64 HB2 0.05 -0.02 0.12 -0.04 3.26 3.38 3ktoA1 HIS 64 HB3 0.01 0.05 -0.17 -0.04 3.20 3.04 3ktoA1 HIS 64 HD2 0.06 -0.05 0.09 -0.04 6.97 7.03 3ktoA1 HIS 64 HE1 0.07 0.05 0.02 -0.04 7.75 7.85 3ktoA1 LEU 65 H 0.02 0.20 -0.19 -0.55 8.37 7.85 3ktoA1 LEU 65 HA 0.01 -0.09 0.41 -0.75 4.35 3.92 3ktoA1 LEU 65 HB2 -0.01 0.03 0.04 -0.04 1.64 1.66 3ktoA1 LEU 65 HB3 -0.01 -0.00 0.00 -0.04 1.64 1.59 3ktoA1 LEU 65 HG 0.02 0.21 0.01 -0.04 1.64 1.84 3ktoA1 LEU 65 HD13 -0.01 0.01 -0.11 -0.04 0.93 0.78 3ktoA1 LEU 65 HD23 0.12 0.00 -0.16 -0.04 0.89 0.81 3ktoA1 GLU 66 H -1.39 0.06 0.25 -0.55 8.60 6.98 3ktoA1 GLU 66 HA -0.54 0.04 0.38 -0.75 4.29 3.41 3ktoA1 GLU 66 HB2 -0.11 0.13 -0.04 -0.04 2.09 2.03 3ktoA1 GLU 66 HB3 -0.10 0.06 0.22 -0.04 1.99 2.13 3ktoA1 GLU 66 HG2 -0.05 0.04 0.14 -0.04 2.34 2.43 3ktoA1 GLU 66 HG3 -0.06 -0.13 -0.09 -0.04 2.34 2.01 3ktoA1 ASP 67 H -0.35 0.34 -0.27 -0.55 8.40 7.57 3ktoA1 ASP 67 HA -0.02 -0.02 0.23 -0.75 4.63 4.07 3ktoA1 ASP 67 HB2 -0.05 -0.04 -0.50 -0.04 2.71 2.09 3ktoA1 ASP 67 HB3 -0.03 0.07 0.21 -0.04 2.70 2.90 3ktoA1 LYS 68 H -0.07 0.50 -0.56 -0.55 8.42 7.74 3ktoA1 LYS 68 HA -0.02 0.11 0.67 -0.75 4.32 4.32 3ktoA1 LYS 68 HB2 -0.03 0.12 0.14 -0.04 1.87 2.06 3ktoA1 LYS 68 HB3 -0.00 0.01 0.01 -0.04 1.79 1.76 3ktoA1 LYS 68 HG2 -0.02 -0.03 0.00 -0.04 1.46 1.37 3ktoA1 LYS 68 HG3 -0.02 0.01 -0.00 -0.04 1.46 1.41 3ktoA1 LYS 68 HD2 -0.05 0.04 -0.38 -0.04 1.69 1.26 3ktoA1 LYS 68 HD3 -0.06 -0.05 -0.02 -0.04 1.68 1.51 3ktoA1 LYS 68 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.89 3ktoA1 LYS 68 HE3 -0.03 0.01 0.04 -0.04 2.99 2.96 3ktoA1 LYS 69 H -0.03 0.23 0.08 -0.55 8.42 8.14 3ktoA1 LYS 69 HA -0.04 -0.08 0.28 -0.75 4.32 3.73 3ktoA1 LYS 69 HB2 -0.10 0.06 0.12 -0.04 1.87 1.90 3ktoA1 LYS 69 HB3 -0.02 0.04 0.09 -0.04 1.79 1.86 3ktoA1 LYS 69 HG2 0.03 0.03 -0.16 -0.04 1.46 1.32 3ktoA1 LYS 69 HG3 -0.29 -0.05 0.02 -0.04 1.46 1.09 3ktoA1 LYS 69 HD2 -0.08 0.03 -0.00 -0.04 1.69 1.59 3ktoA1 LYS 69 HD3 -0.02 0.04 -0.04 -0.04 1.68 1.62 3ktoA1 LYS 69 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 3ktoA1 LYS 69 HE3 -0.07 -0.04 -0.02 -0.04 2.99 2.82 3ktoA1 ASP 70 H 0.86 0.05 0.14 -0.55 8.40 8.90 3ktoA1 ASP 70 HA 0.15 0.02 0.44 -0.75 4.63 4.48 3ktoA1 ASP 70 HB2 0.07 0.25 -0.17 -0.04 2.71 2.83 3ktoA1 ASP 70 HB3 0.07 -0.01 0.17 -0.04 2.70 2.89 3ktoA1 SER 71 H 0.09 0.52 -0.28 -0.55 8.46 8.24 3ktoA1 SER 71 HA 0.02 0.08 0.39 -0.75 4.49 4.23 3ktoA1 SER 71 HB2 0.00 -0.05 0.08 -0.04 3.95 3.94 3ktoA1 SER 71 HB3 0.01 0.06 0.06 -0.04 3.93 4.02 3ktoA1 GLY 72 H 0.01 0.46 -0.11 -0.55 8.43 8.24 3ktoA1 GLY 72 HA2 -0.03 0.03 0.47 -0.51 4.01 3.97 3ktoA1 GLY 72 HA3 -0.04 0.30 0.32 -0.51 4.01 4.07 3ktoA1 ILE 73 H 0.00 0.18 -0.12 -0.55 8.25 7.76 3ktoA1 ILE 73 HA 0.00 0.10 0.43 -0.75 4.18 3.96 3ktoA1 ILE 73 HB 0.03 0.10 0.15 -0.04 1.89 2.13 3ktoA1 ILE 73 HG12 0.06 0.07 0.02 -0.04 1.49 1.61 3ktoA1 ILE 73 HG13 0.01 -0.16 0.09 -0.04 1.21 1.12 3ktoA1 ILE 73 HG23 0.03 0.01 -0.18 -0.04 0.93 0.75 3ktoA1 ILE 73 HD13 0.10 -0.01 0.04 -0.04 0.88 0.98 3ktoA1 GLU 74 H 0.01 0.46 -0.13 -0.55 8.60 8.40 3ktoA1 GLU 74 HA 0.01 0.04 0.40 -0.75 4.29 3.99 3ktoA1 GLU 74 HB2 0.02 0.03 0.09 -0.04 2.09 2.18 3ktoA1 GLU 74 HB3 0.01 0.11 0.15 -0.04 1.99 2.22 3ktoA1 GLU 74 HG2 0.01 0.00 -0.13 -0.04 2.34 2.18 3ktoA1 GLU 74 HG3 0.01 -0.00 0.03 -0.04 2.34 2.33 3ktoA1 LEU 75 H -0.01 0.38 -0.28 -0.55 8.37 7.92 3ktoA1 LEU 75 HA 0.00 -0.01 0.39 -0.75 4.35 3.98 3ktoA1 LEU 75 HB2 -0.02 -0.09 0.14 -0.04 1.64 1.64 3ktoA1 LEU 75 HB3 -0.05 0.26 0.21 -0.04 1.64 2.02 3ktoA1 LEU 75 HG -0.08 0.07 -0.25 -0.04 1.64 1.34 3ktoA1 LEU 75 HD13 0.07 -0.01 0.03 -0.04 0.93 0.98 3ktoA1 LEU 75 HD23 -0.16 -0.03 -0.01 -0.04 0.89 0.64 3ktoA1 LEU 76 H -0.02 0.37 -0.17 -0.55 8.37 8.00 3ktoA1 LEU 76 HA -0.03 0.02 0.39 -0.75 4.35 3.98 3ktoA1 LEU 76 HB2 -0.03 -0.07 0.09 -0.04 1.64 1.58 3ktoA1 LEU 76 HB3 -0.01 0.09 0.21 -0.04 1.64 1.89 3ktoA1 LEU 76 HG -0.00 0.16 -0.15 -0.04 1.64 1.61 3ktoA1 LEU 76 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.88 3ktoA1 LEU 76 HD23 0.01 -0.03 -0.09 -0.04 0.89 0.73 3ktoA1 GLU 77 H 0.00 0.58 -0.07 -0.55 8.60 8.56 3ktoA1 GLU 77 HA 0.00 0.08 0.44 -0.75 4.29 4.06 3ktoA1 GLU 77 HB2 0.01 0.04 0.17 -0.04 2.09 2.27 3ktoA1 GLU 77 HB3 0.01 -0.06 0.04 -0.04 1.99 1.94 3ktoA1 GLU 77 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 3ktoA1 GLU 77 HG3 0.01 0.26 0.08 -0.04 2.34 2.65 3ktoA1 THR 78 H 0.01 0.63 -0.15 -0.55 8.28 8.23 3ktoA1 THR 78 HA 0.02 -0.02 0.42 -0.75 4.39 4.06 3ktoA1 THR 78 HB 0.02 0.14 0.19 -0.04 4.32 4.63 3ktoA1 THR 78 HG23 0.03 -0.02 -0.13 -0.04 1.22 1.05 3ktoA1 LEU 79 H 0.03 0.59 -0.04 -0.55 8.37 8.41 3ktoA1 LEU 79 HA 0.16 -0.02 0.43 -0.75 4.35 4.16 3ktoA1 LEU 79 HB2 0.03 0.15 0.16 -0.04 1.64 1.93 3ktoA1 LEU 79 HB3 0.11 -0.03 0.02 -0.04 1.64 1.70 3ktoA1 LEU 79 HG 0.04 0.14 0.07 -0.04 1.64 1.85 3ktoA1 LEU 79 HD13 0.00 -0.03 -0.07 -0.04 0.93 0.79 3ktoA1 LEU 79 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.82 3ktoA1 VAL 80 H -0.01 0.57 -0.14 -0.55 8.24 8.11 3ktoA1 VAL 80 HA -0.27 0.20 0.40 -0.75 4.13 3.71 3ktoA1 VAL 80 HB -0.03 0.05 0.15 -0.04 2.12 2.25 3ktoA1 VAL 80 HG13 -0.05 -0.03 -0.12 -0.04 0.97 0.73 3ktoA1 VAL 80 HG23 -0.06 0.09 0.06 -0.04 0.95 1.00 3ktoA1 LYS 81 H 0.00 0.48 -0.24 -0.55 8.42 8.10 3ktoA1 LYS 81 HA 0.01 -0.01 0.46 -0.75 4.32 4.03 3ktoA1 LYS 81 HB2 0.01 0.14 0.18 -0.04 1.87 2.15 3ktoA1 LYS 81 HB3 0.02 0.11 0.13 -0.04 1.79 2.01 3ktoA1 LYS 81 HG2 0.01 -0.03 0.02 -0.04 1.46 1.42 3ktoA1 LYS 81 HG3 0.01 -0.04 0.07 -0.04 1.46 1.47 3ktoA1 LYS 81 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.65 3ktoA1 LYS 81 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.63 3ktoA1 LYS 81 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 3ktoA1 LYS 81 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.89 3ktoA1 ARG 82 H 0.05 0.38 -0.32 -0.55 8.46 8.01 3ktoA1 ARG 82 HA -0.00 0.06 0.62 -0.75 4.34 4.27 3ktoA1 ARG 82 HB2 0.24 0.07 0.15 -0.04 1.90 2.32 3ktoA1 ARG 82 HB3 0.09 -0.07 0.20 -0.04 1.80 1.98 3ktoA1 ARG 82 HG2 0.05 -0.06 -0.01 -0.04 1.67 1.61 3ktoA1 ARG 82 HG3 0.06 0.21 0.03 -0.04 1.67 1.93 3ktoA1 ARG 82 HD2 0.14 0.01 -0.05 -0.04 3.22 3.28 3ktoA1 ARG 82 HD3 0.13 -0.04 0.00 -0.04 3.22 3.27 3ktoA1 GLY 83 H -0.03 0.39 -0.73 -0.55 8.43 7.52 3ktoA1 GLY 83 HA2 0.17 0.01 0.26 -0.51 4.01 3.94 3ktoA1 GLY 83 HA3 -0.09 0.01 0.44 -0.51 4.01 3.85 3ktoA1 PHE 84 H 0.00 0.47 -0.28 -0.55 8.34 7.98 3ktoA1 PHE 84 HA 0.06 0.04 0.61 -0.75 4.62 4.58 3ktoA1 PHE 84 HB2 -0.03 0.06 0.07 -0.04 3.15 3.21 3ktoA1 PHE 84 HB3 0.03 -0.06 -0.08 -0.04 3.06 2.91 3ktoA1 PHE 84 HD2 0.03 0.01 -0.01 -0.04 7.28 7.27 3ktoA1 PHE 84 HE2 0.01 -0.02 -0.01 -0.04 7.38 7.32 3ktoA1 PHE 84 HZ -0.01 -0.05 0.01 -0.04 7.32 7.22 3ktoA1 HIS 85 H 0.27 0.20 0.07 -0.55 8.41 8.40 3ktoA1 HIS 85 HA 0.08 0.21 0.92 -0.75 4.63 5.09 3ktoA1 HIS 85 HB2 0.04 -0.01 0.17 -0.04 3.26 3.41 3ktoA1 HIS 85 HB3 0.04 -0.01 0.02 -0.04 3.20 3.21 3ktoA1 HIS 85 HD2 0.02 -0.02 -0.07 -0.04 6.97 6.86 3ktoA1 HIS 85 HE1 -0.02 -0.07 -0.05 -0.04 7.75 7.57 3ktoA1 LEU 86 H 0.09 0.22 -0.11 -0.55 8.37 8.03 3ktoA1 LEU 86 HA 0.09 0.29 0.82 -0.75 4.35 4.79 3ktoA1 LEU 86 HB2 0.07 -0.06 -0.09 -0.04 1.64 1.52 3ktoA1 LEU 86 HB3 0.06 0.03 -0.23 -0.04 1.64 1.46 3ktoA1 LEU 86 HG 0.17 -0.12 -0.31 -0.04 1.64 1.34 3ktoA1 LEU 86 HD13 0.16 -0.02 -0.15 -0.04 0.93 0.88 3ktoA1 LEU 86 HD23 0.11 0.03 -0.25 -0.04 0.89 0.73 3ktoA1 PRO 87 HA 0.03 0.03 0.44 -0.51 4.44 4.43 3ktoA1 PRO 87 HB2 0.01 -0.04 0.15 -0.04 2.28 2.35 3ktoA1 PRO 87 HB3 0.02 -0.02 0.10 -0.04 2.02 2.07 3ktoA1 PRO 87 HG2 0.02 0.08 0.14 -0.04 2.03 2.23 3ktoA1 PRO 87 HG3 0.03 0.02 0.10 -0.04 2.03 2.14 3ktoA1 PRO 87 HD2 0.03 0.53 0.39 -0.04 3.68 4.58 3ktoA1 PRO 87 HD3 0.05 0.18 0.28 -0.04 3.65 4.12 3ktoA1 THR 88 H 0.01 0.16 0.30 -0.55 8.28 8.20 3ktoA1 THR 88 HA -0.02 0.21 1.11 -0.75 4.39 4.93 3ktoA1 THR 88 HB -0.01 -0.02 0.10 -0.04 4.32 4.35 3ktoA1 THR 88 HG23 -0.05 -0.02 -0.23 -0.04 1.22 0.88 3ktoA1 ILE 89 H -0.05 0.30 0.20 -0.55 8.25 8.15 3ktoA1 ILE 89 HA -0.04 0.12 0.84 -0.75 4.18 4.35 3ktoA1 ILE 89 HB -0.09 -0.00 0.16 -0.04 1.89 1.92 3ktoA1 ILE 89 HG12 -0.03 0.01 -0.14 -0.04 1.49 1.29 3ktoA1 ILE 89 HG13 -0.04 0.02 -0.15 -0.04 1.21 1.00 3ktoA1 ILE 89 HG23 -0.11 -0.02 -0.18 -0.04 0.93 0.58 3ktoA1 ILE 89 HD13 -0.05 0.01 -0.19 -0.04 0.88 0.61 3ktoA1 VAL 90 H -0.06 0.70 0.28 -0.55 8.24 8.61 3ktoA1 VAL 90 HA -0.15 0.34 0.84 -0.75 4.13 4.41 3ktoA1 VAL 90 HB 0.02 0.04 0.21 -0.04 2.12 2.36 3ktoA1 VAL 90 HG13 -0.15 -0.01 0.04 -0.04 0.97 0.81 3ktoA1 VAL 90 HG23 -0.00 0.02 -0.09 -0.04 0.95 0.83 3ktoA1 ALA 92 HA -0.10 -0.23 0.37 -0.75 4.34 3.62 3ktoA1 ALA 92 HB3 -0.08 0.03 0.05 -0.04 1.41 1.37 3ktoA1 SER 93 H 0.06 0.03 0.18 -0.55 8.46 8.19 3ktoA1 SER 93 HA 0.05 0.38 0.87 -0.75 4.49 5.04 3ktoA1 SER 93 HB2 0.05 0.07 0.11 -0.04 3.95 4.14 3ktoA1 SER 93 HB3 0.04 -0.05 0.04 -0.04 3.93 3.91 3ktoA1 SER 94 H 0.16 0.05 -0.09 -0.55 8.46 8.03 3ktoA1 SER 94 HA 0.10 0.20 0.71 -0.75 4.49 4.74 3ktoA1 SER 94 HB2 0.08 0.09 -0.09 -0.04 3.95 3.98 3ktoA1 SER 94 HB3 0.17 -0.12 0.06 -0.04 3.93 4.00 3ktoA1 SER 95 H 0.11 0.28 0.07 -0.55 8.46 8.38 3ktoA1 SER 95 HA 0.25 -0.03 0.50 -0.75 4.49 4.45 3ktoA1 SER 95 HB2 0.40 0.12 -0.18 -0.04 3.95 4.25 3ktoA1 SER 95 HB3 0.26 0.03 -0.20 -0.04 3.93 3.98 3ktoA1 ASP 96 H 0.08 0.07 0.15 -0.55 8.40 8.15 3ktoA1 ASP 96 HA 0.02 0.27 0.88 -0.75 4.63 5.04 3ktoA1 ASP 96 HB2 0.00 -0.01 0.18 -0.04 2.71 2.84 3ktoA1 ASP 96 HB3 0.01 0.07 0.05 -0.04 2.70 2.80 3ktoA1 ILE 97 H -0.02 0.18 0.15 -0.55 8.25 8.02 3ktoA1 ILE 97 HA -0.08 0.11 0.40 -0.75 4.18 3.86 3ktoA1 ILE 97 HB -0.03 0.02 0.14 -0.04 1.89 1.99 3ktoA1 ILE 97 HG12 -0.02 -0.03 0.11 -0.04 1.49 1.51 3ktoA1 ILE 97 HG13 -0.02 0.05 0.05 -0.04 1.21 1.25 3ktoA1 ILE 97 HG23 -0.04 0.02 -0.11 -0.04 0.93 0.75 3ktoA1 ILE 97 HD13 -0.03 0.01 -0.03 -0.04 0.88 0.79 3ktoA1 PRO 98 HA -0.04 0.13 0.44 -0.51 4.44 4.46 3ktoA1 PRO 98 HB2 -0.01 -0.02 0.00 -0.04 2.28 2.22 3ktoA1 PRO 98 HB3 -0.01 0.10 0.05 -0.04 2.02 2.12 3ktoA1 PRO 98 HG2 -0.01 0.07 0.05 -0.04 2.03 2.10 3ktoA1 PRO 98 HG3 -0.02 0.10 0.04 -0.04 2.03 2.11 3ktoA1 PRO 98 HD2 -0.01 0.01 0.03 -0.04 3.68 3.67 3ktoA1 PRO 98 HD3 -0.02 0.09 0.15 -0.04 3.65 3.84 3ktoA1 THR 99 H -0.02 0.08 -0.35 -0.55 8.28 7.45 3ktoA1 THR 99 HA 0.02 0.08 0.42 -0.75 4.39 4.16 3ktoA1 THR 99 HB 0.06 0.05 0.15 -0.04 4.32 4.54 3ktoA1 THR 99 HG23 0.20 0.02 -0.08 -0.04 1.22 1.31 3ktoA1 ALA 100 H -0.25 0.32 -0.13 -0.55 8.40 7.79 3ktoA1 ALA 100 HA -1.14 0.02 0.37 -0.75 4.34 2.83 3ktoA1 ALA 100 HB3 -0.50 0.03 0.05 -0.04 1.41 0.95 3ktoA1 VAL 101 H -0.14 0.44 -0.11 -0.55 8.24 7.87 3ktoA1 VAL 101 HA -0.08 0.07 0.39 -0.75 4.13 3.76 3ktoA1 VAL 101 HB -0.05 -0.00 0.13 -0.04 2.12 2.15 3ktoA1 VAL 101 HG13 -0.03 0.00 -0.10 -0.04 0.97 0.80 3ktoA1 VAL 101 HG23 -0.06 0.01 0.00 -0.04 0.95 0.87 3ktoA1 ARG 102 H -0.05 0.51 -0.12 -0.55 8.46 8.24 3ktoA1 ARG 102 HA -0.01 0.03 0.39 -0.75 4.34 4.00 3ktoA1 ARG 102 HB2 -0.00 -0.03 0.10 -0.04 1.90 1.93 3ktoA1 ARG 102 HB3 0.00 0.02 0.15 -0.04 1.80 1.93 3ktoA1 ARG 102 HG2 0.02 0.02 -0.23 -0.04 1.67 1.43 3ktoA1 ARG 102 HG3 0.01 0.01 -0.00 -0.04 1.67 1.65 3ktoA1 ARG 102 HD2 0.02 -0.03 -0.04 -0.04 3.22 3.12 3ktoA1 ARG 102 HD3 0.03 -0.08 -0.03 -0.04 3.22 3.10 3ktoA1 ALA 103 H -0.04 0.42 -0.34 -0.55 8.40 7.90 3ktoA1 ALA 103 HA 0.05 -0.04 0.26 -0.75 4.34 3.87 3ktoA1 ALA 103 HB3 0.15 0.03 0.13 -0.04 1.41 1.68 3ktoA1 ARG 105 HA 0.01 -0.09 0.33 -0.75 4.34 3.84 3ktoA1 ARG 105 HB2 0.00 0.07 0.08 -0.04 1.90 2.01 3ktoA1 ARG 105 HB3 0.01 -0.07 0.02 -0.04 1.80 1.71 3ktoA1 ARG 105 HG2 0.00 -0.05 0.08 -0.04 1.67 1.65 3ktoA1 ARG 105 HG3 -0.01 0.07 0.11 -0.04 1.67 1.80 3ktoA1 ARG 105 HD2 -0.01 -0.02 -0.08 -0.04 3.22 3.07 3ktoA1 ARG 105 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.14 3ktoA1 ALA 106 H 0.02 0.45 -1.99 -0.55 8.40 6.32 3ktoA1 ALA 106 HA 0.01 0.05 0.60 -0.75 4.34 4.25 3ktoA1 ALA 106 HB3 0.02 -0.02 0.10 -0.04 1.41 1.46 3ktoA1 SER 107 H 0.02 0.11 -0.34 -0.55 8.46 7.70 3ktoA1 SER 107 HA 0.03 0.00 0.20 -0.75 4.49 3.96 3ktoA1 SER 107 HB2 0.05 -0.07 0.09 -0.04 3.95 3.99 3ktoA1 SER 107 HB3 0.04 -0.02 -0.29 -0.04 3.93 3.61 3ktoA1 ALA 108 H 0.03 0.37 -0.14 -0.55 8.40 8.12 3ktoA1 ALA 108 HA 0.02 0.02 0.46 -0.75 4.34 4.09 3ktoA1 ALA 108 HB3 0.06 -0.02 0.07 -0.04 1.41 1.47 3ktoA1 ALA 109 H 0.02 0.52 0.43 -0.55 8.40 8.82 3ktoA1 ALA 109 HA 0.03 0.11 0.54 -0.75 4.34 4.26 3ktoA1 ALA 109 HB3 0.02 -0.03 0.04 -0.04 1.41 1.40 3ktoA1 ASP 110 H 0.03 0.31 0.13 -0.55 8.40 8.32 3ktoA1 ASP 110 HA 0.06 0.12 0.41 -0.75 4.63 4.47 3ktoA1 ASP 110 HB2 0.03 0.12 -0.29 -0.04 2.71 2.53 3ktoA1 ASP 110 HB3 0.01 -0.09 -0.12 -0.04 2.70 2.46 3ktoA1 PHE 111 H 0.15 0.27 0.11 -0.55 8.34 8.31 3ktoA1 PHE 111 HA -0.03 0.28 0.86 -0.75 4.62 4.97 3ktoA1 PHE 111 HB2 -0.02 0.05 -0.04 -0.04 3.15 3.11 3ktoA1 PHE 111 HB3 -0.01 -0.03 0.12 -0.04 3.06 3.09 3ktoA1 PHE 111 HD2 -0.02 -0.01 -0.14 -0.04 7.28 7.07 3ktoA1 PHE 111 HE2 -0.03 -0.05 -0.17 -0.04 7.38 7.09 3ktoA1 PHE 111 HZ -0.02 -0.10 -0.14 -0.04 7.32 7.02 3ktoA1 ILE 112 H -0.42 0.78 0.22 -0.55 8.25 8.28 3ktoA1 ILE 112 HA -0.01 0.11 1.00 -0.75 4.18 4.53 3ktoA1 ILE 112 HB -0.21 0.01 -0.08 -0.04 1.89 1.57 3ktoA1 ILE 112 HG12 -0.03 0.02 -0.20 -0.04 1.49 1.24 3ktoA1 ILE 112 HG13 -0.09 -0.04 -0.39 -0.04 1.21 0.66 3ktoA1 ILE 112 HG23 -0.02 0.03 -0.18 -0.04 0.93 0.72 3ktoA1 ILE 112 HD13 -0.10 -0.01 -0.18 -0.04 0.88 0.54 3ktoA1 GLU 113 H 0.05 0.07 0.12 -0.55 8.60 8.29 3ktoA1 GLU 113 HA -0.02 0.30 0.65 -0.75 4.29 4.46 3ktoA1 GLU 113 HB2 0.07 -0.06 0.05 -0.04 2.09 2.11 3ktoA1 GLU 113 HB3 0.08 0.08 -0.03 -0.04 1.99 2.08 3ktoA1 GLU 113 HG2 0.21 -0.01 -0.08 -0.04 2.34 2.42 3ktoA1 GLU 113 HG3 0.21 -0.04 -0.05 -0.04 2.34 2.42 3ktoA1 LYS 114 H 0.03 0.69 0.33 -0.55 8.42 8.91 3ktoA1 LYS 114 HA 0.20 -0.01 0.36 -0.75 4.32 4.11 3ktoA1 LYS 114 HB2 0.04 -0.08 -0.16 -0.04 1.87 1.62 3ktoA1 LYS 114 HB3 0.13 -0.08 -0.04 -0.04 1.79 1.76 3ktoA1 LYS 114 HG2 0.07 -0.02 -0.22 -0.04 1.46 1.24 3ktoA1 LYS 114 HG3 -0.08 0.25 -0.33 -0.04 1.46 1.25 3ktoA1 LYS 114 HD2 0.05 -0.06 -0.09 -0.04 1.69 1.54 3ktoA1 LYS 114 HD3 -0.17 0.03 -0.15 -0.04 1.68 1.36 3ktoA1 LYS 114 HE2 -0.09 0.11 -0.10 -0.04 2.99 2.86 3ktoA1 LYS 114 HE3 -0.01 -0.06 -0.12 -0.04 2.99 2.76 3ktoA1 PRO 115 HA 0.11 -0.05 0.37 -0.51 4.44 4.36 3ktoA1 PRO 115 HB2 -0.06 0.07 -0.02 -0.04 2.28 2.23 3ktoA1 PRO 115 HB3 -0.01 -0.01 0.11 -0.04 2.02 2.06 3ktoA1 PRO 115 HG2 0.01 0.03 0.05 -0.04 2.03 2.09 3ktoA1 PRO 115 HG3 0.00 0.02 0.08 -0.04 2.03 2.09 3ktoA1 PRO 115 HD2 0.03 0.19 0.43 -0.04 3.68 4.29 3ktoA1 PRO 115 HD3 0.03 0.03 0.24 -0.04 3.65 3.90 3ktoA1 PHE 116 H 0.02 0.06 0.12 -0.55 8.34 7.98 3ktoA1 PHE 116 HA -0.03 0.33 0.93 -0.75 4.62 5.10 3ktoA1 PHE 116 HB2 -0.06 -0.06 0.02 -0.04 3.15 3.00 3ktoA1 PHE 116 HB3 -0.05 0.22 -0.09 -0.04 3.06 3.10 3ktoA1 PHE 116 HD2 -0.05 -0.02 -0.21 -0.04 7.28 6.97 3ktoA1 PHE 116 HE2 -0.03 -0.01 -0.10 -0.04 7.38 7.21 3ktoA1 PHE 116 HZ -0.03 0.03 -0.12 -0.04 7.32 7.17 3ktoA1 ILE 117 H 0.07 0.22 0.15 -0.55 8.25 8.14 3ktoA1 ILE 117 HA -0.11 0.15 0.68 -0.75 4.18 4.14 3ktoA1 ILE 117 HB -0.19 -0.08 0.18 -0.04 1.89 1.76 3ktoA1 ILE 117 HG12 -0.02 0.07 -0.03 -0.04 1.49 1.47 3ktoA1 ILE 117 HG13 -0.01 0.01 0.06 -0.04 1.21 1.23 3ktoA1 ILE 117 HG23 0.03 -0.02 0.01 -0.04 0.93 0.91 3ktoA1 ILE 117 HD13 0.00 0.02 0.03 -0.04 0.88 0.89 3ktoA1 GLU 118 H -0.13 0.24 0.14 -0.55 8.60 8.31 3ktoA1 GLU 118 HA 0.21 0.08 0.27 -0.75 4.29 4.10 3ktoA1 GLU 118 HB2 0.07 0.08 0.03 -0.04 2.09 2.24 3ktoA1 GLU 118 HB3 -0.08 0.06 0.10 -0.04 1.99 2.03 3ktoA1 GLU 118 HG2 -0.02 -0.02 0.12 -0.04 2.34 2.38 3ktoA1 GLU 118 HG3 0.07 -0.04 0.01 -0.04 2.34 2.34 3ktoA1 HIS 119 H 0.13 0.10 -0.18 -0.55 8.41 7.91 3ktoA1 HIS 119 HA 0.06 0.12 0.36 -0.75 4.63 4.42 3ktoA1 HIS 119 HB2 0.04 0.07 0.06 -0.04 3.26 3.40 3ktoA1 HIS 119 HB3 0.02 0.01 0.07 -0.04 3.20 3.26 3ktoA1 HIS 119 HD2 -0.01 0.03 -0.21 -0.04 6.97 6.74 3ktoA1 HIS 119 HE1 -0.00 0.02 -0.01 -0.04 7.75 7.71 3ktoA1 VAL 120 H -0.40 0.18 -0.34 -0.55 8.24 7.13 3ktoA1 VAL 120 HA -0.12 0.08 0.40 -0.75 4.13 3.74 3ktoA1 VAL 120 HB -0.07 0.10 0.16 -0.04 2.12 2.27 3ktoA1 VAL 120 HG13 -0.03 0.01 -0.11 -0.04 0.97 0.80 3ktoA1 VAL 120 HG23 -0.36 -0.02 0.04 -0.04 0.95 0.58 3ktoA1 LEU 121 H 0.09 0.30 -0.11 -0.55 8.37 8.11 3ktoA1 LEU 121 HA -0.02 0.05 0.32 -0.75 4.35 3.94 3ktoA1 LEU 121 HB2 -0.10 -0.04 -0.01 -0.04 1.64 1.44 3ktoA1 LEU 121 HB3 0.18 0.06 0.07 -0.04 1.64 1.91 3ktoA1 LEU 121 HG -0.03 0.05 -0.37 -0.04 1.64 1.24 3ktoA1 LEU 121 HD13 -0.18 -0.00 -0.09 -0.04 0.93 0.62 3ktoA1 LEU 121 HD23 -0.24 -0.00 -0.12 -0.04 0.89 0.49 3ktoA1 VAL 122 H 0.09 0.68 -0.07 -0.55 8.24 8.40 3ktoA1 VAL 122 HA 0.04 0.05 0.30 -0.75 4.13 3.76 3ktoA1 VAL 122 HB 0.11 -0.04 0.10 -0.04 2.12 2.25 3ktoA1 VAL 122 HG13 0.05 0.00 -0.10 -0.04 0.97 0.88 3ktoA1 VAL 122 HG23 0.08 0.06 -0.02 -0.04 0.95 1.03 3ktoA1 HIS 123 H 0.17 0.59 -0.27 -0.55 8.41 8.36 3ktoA1 HIS 123 HA 0.03 -0.01 0.38 -0.75 4.63 4.27 3ktoA1 HIS 123 HB2 0.08 0.00 0.14 -0.04 3.26 3.45 3ktoA1 HIS 123 HB3 0.04 0.10 0.19 -0.04 3.20 3.49 3ktoA1 HIS 123 HD2 0.05 -0.02 0.00 -0.04 6.97 6.95 3ktoA1 HIS 123 HE1 0.02 0.02 -0.06 -0.04 7.75 7.69 3ktoA1 ASP 124 H 0.12 0.59 -0.10 -0.55 8.40 8.46 3ktoA1 ASP 124 HA 0.07 0.01 0.37 -0.75 4.63 4.32 3ktoA1 ASP 124 HB2 0.01 0.09 0.11 -0.04 2.71 2.88 3ktoA1 ASP 124 HB3 0.01 -0.04 -0.09 -0.04 2.70 2.54 3ktoA1 VAL 125 H -0.01 0.55 -0.23 -0.55 8.24 8.01 3ktoA1 VAL 125 HA -0.03 0.05 0.44 -0.75 4.13 3.83 3ktoA1 VAL 125 HB -0.02 0.10 0.08 -0.04 2.12 2.24 3ktoA1 VAL 125 HG13 -0.03 -0.01 -0.21 -0.04 0.97 0.69 3ktoA1 VAL 125 HG23 -0.04 0.02 -0.08 -0.04 0.95 0.81 3ktoA1 GLN 126 H -0.06 0.63 -0.03 -0.55 8.47 8.48 3ktoA1 GLN 126 HA -0.05 0.01 0.40 -0.75 4.36 3.96 3ktoA1 GLN 126 HB2 -0.05 0.07 0.12 -0.04 2.15 2.25 3ktoA1 GLN 126 HB3 -0.15 0.08 0.12 -0.04 2.02 2.02 3ktoA1 GLN 126 HG2 -0.05 -0.03 -0.01 -0.04 2.40 2.27 3ktoA1 GLN 126 HG3 -0.06 -0.03 -0.07 -0.04 2.39 2.19 3ktoA1 GLN 126 HE21 -0.01 -0.03 0.04 -0.04 6.97 6.93 3ktoA1 GLN 126 HE22 -0.01 0.01 0.00 -0.04 7.69 7.65 3ktoA1 GLN 127 H -0.16 0.55 -0.27 -0.55 8.47 8.04 3ktoA1 GLN 127 HA -0.10 -0.03 0.40 -0.75 4.36 3.88 3ktoA1 GLN 127 HB2 -0.23 0.02 0.10 -0.04 2.15 1.99 3ktoA1 GLN 127 HB3 -0.07 0.20 0.12 -0.04 2.02 2.23 3ktoA1 GLN 127 HG2 -0.02 0.03 -0.17 -0.04 2.40 2.20 3ktoA1 GLN 127 HG3 -0.04 -0.06 0.04 -0.04 2.39 2.29 3ktoA1 GLN 127 HE21 0.05 -0.01 -0.02 -0.04 6.97 6.95 3ktoA1 GLN 127 HE22 0.02 0.03 -0.05 -0.04 7.69 7.65 3ktoA1 ILE 128 H -0.04 0.38 -0.24 -0.55 8.25 7.80 3ktoA1 ILE 128 HA -0.01 0.03 0.40 -0.75 4.18 3.84 3ktoA1 ILE 128 HB -0.03 0.11 0.12 -0.04 1.89 2.05 3ktoA1 ILE 128 HG12 -0.01 -0.03 0.01 -0.04 1.49 1.43 3ktoA1 ILE 128 HG13 -0.02 0.15 0.07 -0.04 1.21 1.37 3ktoA1 ILE 128 HG23 -0.02 -0.01 -0.20 -0.04 0.93 0.66 3ktoA1 ILE 128 HD13 -0.02 -0.03 -0.11 -0.04 0.88 0.68 3ktoA1 ILE 129 H -0.04 0.49 -0.20 -0.55 8.25 7.96 3ktoA1 ILE 129 HA -0.02 0.03 0.38 -0.75 4.18 3.81 3ktoA1 ILE 129 HB -0.03 0.10 0.21 -0.04 1.89 2.13 3ktoA1 ILE 129 HG12 -0.03 0.02 -0.07 -0.04 1.49 1.37 3ktoA1 ILE 129 HG13 -0.03 0.16 -0.04 -0.04 1.21 1.26 3ktoA1 ILE 129 HG23 -0.02 -0.02 -0.09 -0.04 0.93 0.75 3ktoA1 ILE 129 HD13 -0.02 -0.05 -0.19 -0.04 0.88 0.58 3ktoA1 ASN 130 H -0.04 0.66 -0.03 -0.55 8.53 8.58 3ktoA1 ASN 130 HA -0.02 0.02 0.46 -0.75 4.76 4.46 3ktoA1 ASN 130 HB2 -0.03 0.05 0.15 -0.04 2.88 3.01 3ktoA1 ASN 130 HB3 -0.02 -0.05 0.01 -0.04 2.79 2.70 3ktoA1 ASN 130 HD21 -0.04 -0.09 -0.05 -0.04 7.03 6.81 3ktoA1 ASN 130 HD22 -0.05 -0.03 -0.05 -0.04 7.74 7.57 3ktoA1 GLY 131 H -0.02 0.71 -0.02 -0.55 8.43 8.55 3ktoA1 GLY 131 HA2 -0.00 -0.04 0.39 -0.51 4.01 3.85 3ktoA1 GLY 131 HA3 -0.00 0.02 0.32 -0.51 4.01 3.83 3ktoA1 ALA 132 H -0.01 0.25 -0.71 -0.55 8.40 7.39 3ktoA1 ALA 132 HA 0.00 0.04 0.58 -0.75 4.34 4.21 3ktoA1 ALA 132 HB3 -0.01 0.05 0.12 -0.04 1.41 1.53 3ktoA1 LYS 133 H -0.01 0.39 -0.05 -0.55 8.42 8.21 3ktoA1 LYS 133 HA -0.00 0.09 0.47 -0.75 4.32 4.13 3ktoA1 LYS 133 HB2 -0.00 -0.09 0.10 -0.04 1.87 1.83 3ktoA1 LYS 133 HB3 -0.01 -0.01 0.07 -0.04 1.79 1.81 3ktoA1 LYS 133 HG2 -0.01 0.25 0.27 -0.04 1.46 1.93 3ktoA1 LYS 133 HG3 -0.01 -0.02 0.13 -0.04 1.46 1.53 3ktoA1 LYS 133 HD2 -0.01 -0.08 0.04 -0.04 1.69 1.60 3ktoA1 LYS 133 HD3 -0.01 0.01 0.01 -0.04 1.68 1.66 3ktoA1 LYS 133 HE2 -0.01 0.01 -0.16 -0.04 2.99 2.79 3ktoA1 LYS 133 HE3 -0.01 -0.04 0.03 -0.04 2.99 2.93