============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 13 1.000 8.630 -39.973 -3.864 -99.200 -91.000 HIS 35 0.900 2.367 -10.051 0.439 -99.200 -91.000 PHE 48 1.000 -2.639 -15.262 -5.076 -99.200 -91.000 TYR 51 0.840 -7.992 -22.891 -0.914 -99.200 -91.000 PHE 68 1.000 -16.152 -8.898 -27.617 -99.200 -91.000 HIS 72 0.900 -8.425 -23.295 -29.598 -99.200 -91.000 TRP 75 1.040 -5.384 -30.760 -31.576 -99.200 -91.000 TRP6 75 1.020 -4.652 -28.623 -32.217 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cqwA9 GLY 1 HA2 -0.00 -0.04 0.19 -0.51 4.01 3.65 2cqwA9 GLY 1 HA3 -0.00 -0.04 0.19 -0.51 4.01 3.65 2cqwA9 SER 2 H -0.00 0.14 0.13 -0.55 8.46 8.18 2cqwA9 SER 2 HA -0.00 0.23 1.00 -0.75 4.49 4.96 2cqwA9 SER 2 HB2 -0.00 -0.02 0.02 -0.04 3.95 3.91 2cqwA9 SER 2 HB3 -0.00 -0.05 0.02 -0.04 3.93 3.86 2cqwA9 SER 3 H -0.00 0.21 0.06 -0.55 8.46 8.19 2cqwA9 SER 3 HA -0.00 0.02 0.45 -0.75 4.49 4.21 2cqwA9 SER 3 HB2 -0.00 -0.01 -0.44 -0.04 3.95 3.45 2cqwA9 SER 3 HB3 -0.00 -0.01 -0.05 -0.04 3.93 3.83 2cqwA9 GLY 4 H -0.00 0.19 0.11 -0.55 8.43 8.18 2cqwA9 GLY 4 HA2 -0.00 0.18 0.75 -0.51 4.01 4.42 2cqwA9 GLY 4 HA3 -0.00 0.02 0.34 -0.51 4.01 3.86 2cqwA9 SER 5 H -0.00 0.18 0.19 -0.55 8.46 8.28 2cqwA9 SER 5 HA -0.00 0.25 1.03 -0.75 4.49 5.01 2cqwA9 SER 5 HB2 -0.00 0.01 -0.03 -0.04 3.95 3.88 2cqwA9 SER 5 HB3 -0.00 -0.01 0.03 -0.04 3.93 3.91 2cqwA9 SER 6 H -0.00 0.29 0.17 -0.55 8.46 8.37 2cqwA9 SER 6 HA -0.00 0.03 0.37 -0.75 4.49 4.13 2cqwA9 SER 6 HB2 -0.00 0.08 -0.46 -0.04 3.95 3.53 2cqwA9 SER 6 HB3 -0.00 0.03 -0.21 -0.04 3.93 3.70 2cqwA9 GLY 7 H -0.00 0.14 0.12 -0.55 8.43 8.14 2cqwA9 GLY 7 HA2 -0.00 0.03 0.62 -0.51 4.01 4.15 2cqwA9 GLY 7 HA3 -0.00 0.08 0.32 -0.51 4.01 3.90 2cqwA9 ILE 8 H -0.00 0.10 0.21 -0.55 8.25 8.00 2cqwA9 ILE 8 HA -0.00 0.07 0.44 -0.75 4.18 3.93 2cqwA9 ILE 8 HB -0.00 -0.01 0.20 -0.04 1.89 2.03 2cqwA9 ILE 8 HG12 -0.00 0.03 -0.00 -0.04 1.49 1.47 2cqwA9 ILE 8 HG13 -0.00 -0.00 0.03 -0.04 1.21 1.19 2cqwA9 ILE 8 HG23 -0.00 -0.01 -0.12 -0.04 0.93 0.75 2cqwA9 ILE 8 HD13 -0.01 -0.01 0.00 -0.04 0.88 0.83 2cqwA9 PRO 9 HA 0.00 0.05 0.55 -0.51 4.44 4.54 2cqwA9 PRO 9 HB2 -0.00 0.08 -0.05 -0.04 2.28 2.27 2cqwA9 PRO 9 HB3 -0.00 0.03 0.08 -0.04 2.02 2.09 2cqwA9 PRO 9 HG2 -0.00 0.03 0.04 -0.04 2.03 2.06 2cqwA9 PRO 9 HG3 -0.00 0.05 0.07 -0.04 2.03 2.11 2cqwA9 PRO 9 HD2 -0.00 -0.05 0.14 -0.04 3.68 3.73 2cqwA9 PRO 9 HD3 -0.00 0.09 0.22 -0.04 3.65 3.91 2cqwA9 GLY 10 H 0.00 0.10 0.19 -0.55 8.43 8.18 2cqwA9 GLY 10 HA2 0.00 0.25 0.80 -0.51 4.01 4.55 2cqwA9 GLY 10 HA3 0.01 0.00 0.26 -0.51 4.01 3.78 2cqwA9 PRO 11 HA -0.00 0.16 0.45 -0.51 4.44 4.55 2cqwA9 PRO 11 HB2 0.01 0.01 0.19 -0.04 2.28 2.44 2cqwA9 PRO 11 HB3 -0.00 0.04 0.08 -0.04 2.02 2.09 2cqwA9 PRO 11 HG2 0.01 0.01 0.06 -0.04 2.03 2.07 2cqwA9 PRO 11 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 2cqwA9 PRO 11 HD2 0.01 0.07 0.09 -0.04 3.68 3.81 2cqwA9 PRO 11 HD3 0.00 0.19 0.19 -0.04 3.65 3.99 2cqwA9 GLY 12 H 0.02 0.63 -0.25 -0.55 8.43 8.28 2cqwA9 GLY 12 HA2 0.06 0.02 0.38 -0.51 4.01 3.97 2cqwA9 GLY 12 HA3 0.05 0.01 0.14 -0.51 4.01 3.71 2cqwA9 PHE 13 H 0.20 0.09 0.10 -0.55 8.34 8.16 2cqwA9 PHE 13 HA -0.00 0.12 0.34 -0.75 4.62 4.32 2cqwA9 PHE 13 HB2 -0.00 0.04 0.14 -0.04 3.15 3.29 2cqwA9 PHE 13 HB3 -0.00 -0.18 0.10 -0.04 3.06 2.94 2cqwA9 PHE 13 HD2 -0.00 -0.05 -0.12 -0.04 7.28 7.07 2cqwA9 PHE 13 HE2 0.00 0.00 -0.02 -0.04 7.38 7.32 2cqwA9 PHE 13 HZ 0.00 0.01 -0.01 -0.04 7.32 7.28 2cqwA9 THR 14 H 0.22 -0.11 -0.29 -0.55 8.28 7.55 2cqwA9 THR 14 HA 0.01 0.23 0.55 -0.75 4.39 4.42 2cqwA9 THR 14 HB 0.35 -0.17 -0.02 -0.04 4.32 4.43 2cqwA9 THR 14 HG23 0.07 0.01 -0.08 -0.04 1.22 1.18 2cqwA9 ALA 15 H 0.13 -0.02 0.05 -0.55 8.40 8.01 2cqwA9 ALA 15 HA 0.04 0.16 0.56 -0.75 4.34 4.35 2cqwA9 ALA 15 HB3 0.04 0.03 -0.05 -0.04 1.41 1.39 2cqwA9 GLY 16 H 0.06 0.09 0.16 -0.55 8.43 8.19 2cqwA9 GLY 16 HA2 0.01 0.04 0.34 -0.51 4.01 3.89 2cqwA9 GLY 16 HA3 0.02 0.15 0.62 -0.51 4.01 4.29 2cqwA9 ALA 17 H 0.00 0.24 0.19 -0.55 8.40 8.29 2cqwA9 ALA 17 HA 0.01 0.15 0.87 -0.75 4.34 4.63 2cqwA9 ALA 17 HB3 0.00 0.02 -0.03 -0.04 1.41 1.37 2cqwA9 GLN 18 H 0.01 0.11 -0.07 -0.55 8.47 7.97 2cqwA9 GLN 18 HA -0.00 0.13 0.46 -0.75 4.36 4.20 2cqwA9 GLN 18 HB2 0.00 0.03 -0.39 -0.04 2.15 1.75 2cqwA9 GLN 18 HB3 0.00 -0.07 -0.00 -0.04 2.02 1.91 2cqwA9 GLN 18 HG2 -0.00 -0.02 0.17 -0.04 2.40 2.50 2cqwA9 GLN 18 HG3 -0.00 0.12 0.13 -0.04 2.39 2.59 2cqwA9 GLN 18 HE21 -0.00 -0.04 -0.03 -0.04 6.97 6.85 2cqwA9 GLN 18 HE22 -0.00 0.01 0.01 -0.04 7.69 7.66 2cqwA9 GLY 19 H 0.01 0.20 0.05 -0.55 8.43 8.14 2cqwA9 GLY 19 HA2 0.01 0.09 0.36 -0.51 4.01 3.95 2cqwA9 GLY 19 HA3 0.01 0.02 0.32 -0.51 4.01 3.85 2cqwA9 SER 20 H 0.01 0.64 0.41 -0.55 8.46 8.97 2cqwA9 SER 20 HA 0.05 0.16 0.88 -0.75 4.49 4.82 2cqwA9 SER 20 HB2 0.02 0.05 -0.12 -0.04 3.95 3.86 2cqwA9 SER 20 HB3 -0.01 0.12 -0.07 -0.04 3.93 3.93 2cqwA9 CYS 21 H 0.05 0.23 -0.09 -0.55 8.50 8.14 2cqwA9 CYS 21 HA -0.02 0.12 0.92 -0.75 4.58 4.85 2cqwA9 CYS 21 HB2 0.18 0.12 0.08 -0.04 2.97 3.32 2cqwA9 CYS 21 HB3 0.13 -0.02 0.14 -0.04 2.97 3.17 2cqwA9 SER 22 H -0.24 0.13 -0.22 -0.55 8.46 7.59 2cqwA9 SER 22 HA -1.99 0.15 0.42 -0.75 4.49 2.32 2cqwA9 SER 22 HB2 -0.28 -0.04 0.06 -0.04 3.95 3.64 2cqwA9 SER 22 HB3 -0.24 -0.08 0.10 -0.04 3.93 3.68 2cqwA9 LEU 23 H -0.18 -0.02 0.03 -0.55 8.37 7.65 2cqwA9 LEU 23 HA -0.09 0.34 0.82 -0.75 4.35 4.66 2cqwA9 LEU 23 HB2 -0.04 0.08 0.08 -0.04 1.64 1.72 2cqwA9 LEU 23 HB3 -0.08 -0.08 -0.06 -0.04 1.64 1.38 2cqwA9 LEU 23 HG -0.03 0.09 -0.15 -0.04 1.64 1.51 2cqwA9 LEU 23 HD13 -0.02 0.00 -0.03 -0.04 0.93 0.84 2cqwA9 LEU 23 HD23 -0.05 -0.02 -0.14 -0.04 0.89 0.64 2cqwA9 ARG 24 H -0.09 -0.20 -0.20 -0.55 8.46 7.42 2cqwA9 ARG 24 HA -0.00 0.15 0.30 -0.75 4.34 4.03 2cqwA9 ARG 24 HB2 0.01 -0.15 0.21 -0.04 1.90 1.92 2cqwA9 ARG 24 HB3 0.04 -0.10 0.03 -0.04 1.80 1.73 2cqwA9 ARG 24 HG2 -0.02 0.03 0.00 -0.04 1.67 1.63 2cqwA9 ARG 24 HG3 -0.03 0.06 0.10 -0.04 1.67 1.77 2cqwA9 ARG 24 HD2 0.02 -0.12 -0.06 -0.04 3.22 3.01 2cqwA9 ARG 24 HD3 0.00 0.08 -0.04 -0.04 3.22 3.22 2cqwA9 CYS 25 H 0.07 -0.06 0.04 -0.55 8.50 8.00 2cqwA9 CYS 25 HA 0.14 -0.05 0.34 -0.75 4.58 4.26 2cqwA9 CYS 25 HB2 0.01 0.28 -0.29 -0.04 2.97 2.93 2cqwA9 CYS 25 HB3 0.01 -0.03 0.20 -0.04 2.97 3.11 2cqwA9 GLY 26 H 0.12 -0.29 -0.14 -0.55 8.43 7.58 2cqwA9 GLY 26 HA2 0.19 0.02 0.35 -0.51 4.01 4.06 2cqwA9 GLY 26 HA3 0.11 0.15 0.47 -0.51 4.01 4.23 2cqwA9 ALA 27 H 0.17 0.13 -0.18 -0.55 8.40 7.97 2cqwA9 ALA 27 HA 0.01 0.24 0.54 -0.75 4.34 4.37 2cqwA9 ALA 27 HB3 0.02 0.02 -0.12 -0.04 1.41 1.29 2cqwA9 GLN 28 H -0.05 0.33 0.15 -0.55 8.47 8.35 2cqwA9 GLN 28 HA -0.03 0.00 1.12 -0.75 4.36 4.70 2cqwA9 GLN 28 HB2 -0.11 0.04 0.09 -0.04 2.15 2.12 2cqwA9 GLN 28 HB3 -0.07 0.14 -0.01 -0.04 2.02 2.04 2cqwA9 GLN 28 HG2 -0.07 -0.05 -0.12 -0.04 2.40 2.12 2cqwA9 GLN 28 HG3 -0.36 -0.01 -0.25 -0.04 2.39 1.73 2cqwA9 GLN 28 HE21 -0.31 0.00 -0.08 -0.04 6.97 6.55 2cqwA9 GLN 28 HE22 -0.10 0.05 -0.07 -0.04 7.69 7.53 2cqwA9 ASP 29 H -0.03 0.34 0.43 -0.55 8.40 8.59 2cqwA9 ASP 29 HA -0.02 0.21 0.99 -0.75 4.63 5.06 2cqwA9 ASP 29 HB2 -0.01 -0.04 -0.13 -0.04 2.71 2.49 2cqwA9 ASP 29 HB3 -0.01 -0.23 0.04 -0.04 2.70 2.46 2cqwA9 GLY 30 H -0.01 0.04 0.16 -0.55 8.43 8.08 2cqwA9 GLY 30 HA2 -0.02 0.16 0.52 -0.51 4.01 4.17 2cqwA9 GLY 30 HA3 -0.01 0.02 0.34 -0.51 4.01 3.85 2cqwA9 LEU 31 H -0.01 -0.04 0.10 -0.55 8.37 7.88 2cqwA9 LEU 31 HA -0.00 0.14 0.43 -0.75 4.35 4.16 2cqwA9 LEU 31 HB2 0.00 -0.20 0.15 -0.04 1.64 1.56 2cqwA9 LEU 31 HB3 0.01 0.06 0.05 -0.04 1.64 1.72 2cqwA9 LEU 31 HG 0.01 0.00 0.02 -0.04 1.64 1.63 2cqwA9 LEU 31 HD13 0.00 0.04 0.01 -0.04 0.93 0.94 2cqwA9 LEU 31 HD23 0.00 -0.01 0.06 -0.04 0.89 0.90 2cqwA9 CYS 32 H -0.01 -0.08 -0.23 -0.55 8.50 7.63 2cqwA9 CYS 32 HA -0.03 0.43 0.58 -0.75 4.58 4.81 2cqwA9 CYS 32 HB2 -0.01 0.04 -0.18 -0.04 2.97 2.78 2cqwA9 CYS 32 HB3 0.01 -0.01 -0.27 -0.04 2.97 2.66 2cqwA9 SER 33 H -0.09 0.22 0.24 -0.55 8.46 8.28 2cqwA9 SER 33 HA -0.03 -0.06 0.71 -0.75 4.49 4.36 2cqwA9 SER 33 HB2 -0.06 0.26 -0.13 -0.04 3.95 3.98 2cqwA9 SER 33 HB3 -0.14 -0.07 -0.06 -0.04 3.93 3.62 2cqwA9 CYS 34 H 0.04 0.56 0.15 -0.55 8.50 8.69 2cqwA9 CYS 34 HA 0.27 0.21 0.88 -0.75 4.58 5.19 2cqwA9 CYS 34 HB2 0.12 -0.15 0.20 -0.04 2.97 3.10 2cqwA9 CYS 34 HB3 0.20 -0.06 0.30 -0.04 2.97 3.36 2cqwA9 HIS 35 H -0.00 0.06 -0.30 -0.55 8.41 7.62 2cqwA9 HIS 35 HA 0.07 0.34 0.88 -0.75 4.63 5.17 2cqwA9 HIS 35 HB2 -0.02 0.11 -0.12 -0.04 3.26 3.19 2cqwA9 HIS 35 HB3 -0.03 -0.19 -0.06 -0.04 3.20 2.87 2cqwA9 HIS 35 HD2 0.03 -0.07 -0.29 -0.04 6.97 6.59 2cqwA9 HIS 35 HE1 0.01 0.04 -0.04 -0.04 7.75 7.71 2cqwA9 PRO 36 HA 0.12 0.14 0.47 -0.51 4.44 4.66 2cqwA9 PRO 36 HB2 -0.02 0.05 0.08 -0.04 2.28 2.34 2cqwA9 PRO 36 HB3 0.03 0.08 0.06 -0.04 2.02 2.15 2cqwA9 PRO 36 HG2 -0.24 0.05 0.01 -0.04 2.03 1.81 2cqwA9 PRO 36 HG3 -0.15 0.17 0.03 -0.04 2.03 2.04 2cqwA9 PRO 36 HD2 -1.26 0.07 0.15 -0.04 3.68 2.60 2cqwA9 PRO 36 HD3 -0.37 0.27 0.18 -0.04 3.65 3.69 2cqwA9 THR 37 H 0.05 0.04 -0.60 -0.55 8.28 7.22 2cqwA9 THR 37 HA 0.02 0.23 0.73 -0.75 4.39 4.62 2cqwA9 THR 37 HB 0.07 0.05 0.05 -0.04 4.32 4.45 2cqwA9 THR 37 HG23 0.12 0.02 -0.10 -0.04 1.22 1.22 2cqwA9 CYS 38 H -0.06 0.42 -0.30 -0.55 8.50 8.01 2cqwA9 CYS 38 HA -0.06 0.06 0.37 -0.75 4.58 4.20 2cqwA9 CYS 38 HB2 -0.18 -0.19 -0.13 -0.04 2.97 2.43 2cqwA9 CYS 38 HB3 -0.20 -0.01 0.00 -0.04 2.97 2.73 2cqwA9 SER 39 H -0.04 0.15 -0.64 -0.55 8.46 7.38 2cqwA9 SER 39 HA -0.02 0.08 0.35 -0.75 4.49 4.15 2cqwA9 SER 39 HB2 0.02 0.05 -0.01 -0.04 3.95 3.97 2cqwA9 SER 39 HB3 0.03 -0.01 0.02 -0.04 3.93 3.93 2cqwA9 GLY 40 H -0.00 0.12 -0.24 -0.55 8.43 7.76 2cqwA9 GLY 40 HA2 0.00 0.10 0.44 -0.51 4.01 4.04 2cqwA9 GLY 40 HA3 0.00 -0.01 0.26 -0.51 4.01 3.75 2cqwA9 LEU 41 H -0.01 0.16 -0.22 -0.55 8.37 7.75 2cqwA9 LEU 41 HA -0.01 0.14 0.60 -0.75 4.35 4.32 2cqwA9 LEU 41 HB2 -0.03 -0.20 0.13 -0.04 1.64 1.50 2cqwA9 LEU 41 HB3 -0.02 0.05 -0.06 -0.04 1.64 1.57 2cqwA9 LEU 41 HG -0.00 0.01 -0.11 -0.04 1.64 1.49 2cqwA9 LEU 41 HD13 -0.00 0.01 -0.13 -0.04 0.93 0.77 2cqwA9 LEU 41 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.79 2cqwA9 GLY 42 H -0.04 0.04 0.21 -0.55 8.43 8.09 2cqwA9 GLY 42 HA2 -0.03 0.03 0.32 -0.51 4.01 3.82 2cqwA9 GLY 42 HA3 -0.02 0.22 0.90 -0.51 4.01 4.61 2cqwA9 THR 43 H -0.07 -0.01 0.22 -0.55 8.28 7.86 2cqwA9 THR 43 HA -0.04 0.36 0.85 -0.75 4.39 4.81 2cqwA9 THR 43 HB -0.04 0.14 -0.06 -0.04 4.32 4.32 2cqwA9 THR 43 HG23 -0.03 0.03 -0.25 -0.04 1.22 0.93 2cqwA9 CYS 44 H -0.10 0.14 -0.07 -0.55 8.50 7.93 2cqwA9 CYS 44 HA -0.37 0.08 0.54 -0.75 4.58 4.08 2cqwA9 CYS 44 HB2 -0.06 0.08 -0.01 -0.04 2.97 2.93 2cqwA9 CYS 44 HB3 -0.23 0.01 0.07 -0.04 2.97 2.78 2cqwA9 CYS 45 H -0.09 0.14 0.27 -0.55 8.50 8.27 2cqwA9 CYS 45 HA 0.03 0.30 0.66 -0.75 4.58 4.82 2cqwA9 CYS 45 HB2 0.18 -0.21 -0.05 -0.04 2.97 2.85 2cqwA9 CYS 45 HB3 0.08 0.17 0.07 -0.04 2.97 3.25 2cqwA9 GLU 46 H 0.07 0.22 0.18 -0.55 8.60 8.52 2cqwA9 GLU 46 HA 0.07 0.21 0.51 -0.75 4.29 4.32 2cqwA9 GLU 46 HB2 0.04 0.01 0.16 -0.04 2.09 2.26 2cqwA9 GLU 46 HB3 0.04 0.03 -0.02 -0.04 1.99 2.00 2cqwA9 GLU 46 HG2 0.03 0.02 0.08 -0.04 2.34 2.42 2cqwA9 GLU 46 HG3 0.03 0.05 0.03 -0.04 2.34 2.41 2cqwA9 ASP 47 H 0.12 0.06 -0.13 -0.55 8.40 7.90 2cqwA9 ASP 47 HA 0.06 0.29 0.87 -0.75 4.63 5.09 2cqwA9 ASP 47 HB2 0.24 0.05 0.11 -0.04 2.71 3.07 2cqwA9 ASP 47 HB3 0.09 0.11 0.00 -0.04 2.70 2.86 2cqwA9 PHE 48 H 0.25 0.30 -0.62 -0.55 8.34 7.72 2cqwA9 PHE 48 HA 0.09 0.08 0.45 -0.75 4.62 4.48 2cqwA9 PHE 48 HB2 0.04 -0.18 0.18 -0.04 3.15 3.15 2cqwA9 PHE 48 HB3 0.04 0.36 0.16 -0.04 3.06 3.57 2cqwA9 PHE 48 HD2 0.03 -0.05 0.03 -0.04 7.28 7.25 2cqwA9 PHE 48 HE2 0.02 0.03 -0.22 -0.04 7.38 7.16 2cqwA9 PHE 48 HZ -0.00 -0.03 -0.24 -0.04 7.32 7.02 2cqwA9 LEU 49 H 0.11 0.20 -0.13 -0.55 8.37 8.00 2cqwA9 LEU 49 HA -0.43 0.35 0.28 -0.75 4.35 3.80 2cqwA9 LEU 49 HB2 0.04 -0.00 0.04 -0.04 1.64 1.67 2cqwA9 LEU 49 HB3 -0.05 0.07 -0.10 -0.04 1.64 1.52 2cqwA9 LEU 49 HG 0.08 -0.07 -0.03 -0.04 1.64 1.58 2cqwA9 LEU 49 HD13 0.09 0.01 -0.01 -0.04 0.93 0.98 2cqwA9 LEU 49 HD23 -0.08 0.02 0.06 -0.04 0.89 0.85 2cqwA9 ASP 50 H -0.02 -0.01 -0.43 -0.55 8.40 7.38 2cqwA9 ASP 50 HA -0.10 0.10 0.28 -0.75 4.63 4.15 2cqwA9 ASP 50 HB2 -0.05 -0.14 0.09 -0.04 2.71 2.57 2cqwA9 ASP 50 HB3 -0.26 0.08 -0.10 -0.04 2.70 2.38 2cqwA9 TYR 51 H 0.04 0.20 -0.49 -0.55 8.29 7.49 2cqwA9 TYR 51 HA -0.05 0.14 0.75 -0.75 4.56 4.65 2cqwA9 TYR 51 HB2 -0.03 0.04 0.19 -0.04 3.06 3.22 2cqwA9 TYR 51 HB3 -0.03 0.10 0.09 -0.04 2.98 3.09 2cqwA9 TYR 51 HD2 -0.00 0.02 0.04 -0.04 7.15 7.17 2cqwA9 TYR 51 HE2 0.00 -0.06 -0.02 -0.04 6.85 6.74 2cqwA9 CYS 52 H -0.17 0.19 -0.33 -0.55 8.50 7.64 2cqwA9 CYS 52 HA -0.11 0.20 0.90 -0.75 4.58 4.82 2cqwA9 CYS 52 HB2 -0.96 -0.09 0.20 -0.04 2.97 2.07 2cqwA9 CYS 52 HB3 -0.25 -0.03 0.13 -0.04 2.97 2.78 2cqwA9 LEU 53 H -0.10 0.25 -0.29 -0.55 8.37 7.69 2cqwA9 LEU 53 HA -0.12 0.08 0.88 -0.75 4.35 4.43 2cqwA9 LEU 53 HB2 -0.09 0.14 0.06 -0.04 1.64 1.71 2cqwA9 LEU 53 HB3 -0.06 -0.05 0.17 -0.04 1.64 1.66 2cqwA9 LEU 53 HG -0.09 -0.12 -0.07 -0.04 1.64 1.32 2cqwA9 LEU 53 HD13 -0.06 -0.06 -0.18 -0.04 0.93 0.59 2cqwA9 LEU 53 HD23 -0.04 -0.02 0.04 -0.04 0.89 0.83 2cqwA9 GLU 54 H -0.09 -0.02 -0.46 -0.55 8.60 7.48 2cqwA9 GLU 54 HA -0.04 0.09 0.31 -0.75 4.29 3.90 2cqwA9 GLU 54 HB2 -0.04 0.03 -0.44 -0.04 2.09 1.60 2cqwA9 GLU 54 HB3 -0.03 0.00 0.09 -0.04 1.99 2.01 2cqwA9 GLU 54 HG2 -0.02 -0.01 0.10 -0.04 2.34 2.37 2cqwA9 GLU 54 HG3 -0.02 0.06 0.18 -0.04 2.34 2.52 2cqwA9 ILE 55 H -0.07 -0.01 0.06 -0.55 8.25 7.68 2cqwA9 ILE 55 HA -0.03 0.26 0.94 -0.75 4.18 4.61 2cqwA9 ILE 55 HB -0.02 0.10 0.12 -0.04 1.89 2.05 2cqwA9 ILE 55 HG12 -0.17 0.02 0.05 -0.04 1.49 1.35 2cqwA9 ILE 55 HG13 -0.02 0.02 -0.20 -0.04 1.21 0.97 2cqwA9 ILE 55 HG23 -0.05 -0.04 -0.05 -0.04 0.93 0.74 2cqwA9 ILE 55 HD13 0.05 -0.00 -0.07 -0.04 0.88 0.82 2cqwA9 LEU 56 H -0.03 -0.14 0.07 -0.55 8.37 7.72 2cqwA9 LEU 56 HA 0.01 -0.00 0.36 -0.75 4.35 3.96 2cqwA9 LEU 56 HB2 -0.00 0.01 0.03 -0.04 1.64 1.63 2cqwA9 LEU 56 HB3 0.01 0.10 0.07 -0.04 1.64 1.78 2cqwA9 LEU 56 HG 0.03 -0.09 0.08 -0.04 1.64 1.62 2cqwA9 LEU 56 HD13 0.01 -0.00 0.01 -0.04 0.93 0.90 2cqwA9 LEU 56 HD23 0.07 -0.01 0.05 -0.04 0.89 0.96 2cqwA9 PRO 57 HA -0.01 0.15 0.49 -0.51 4.44 4.57 2cqwA9 PRO 57 HB2 -0.00 -0.01 0.04 -0.04 2.28 2.27 2cqwA9 PRO 57 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 2cqwA9 PRO 57 HG2 0.00 0.04 0.00 -0.04 2.03 2.03 2cqwA9 PRO 57 HG3 -0.01 0.01 0.06 -0.04 2.03 2.05 2cqwA9 PRO 57 HD2 0.01 0.08 0.16 -0.04 3.68 3.89 2cqwA9 PRO 57 HD3 -0.00 0.08 0.21 -0.04 3.65 3.89 2cqwA9 SER 58 H -0.00 0.05 0.02 -0.55 8.46 7.98 2cqwA9 SER 58 HA 0.00 0.07 0.28 -0.75 4.49 4.08 2cqwA9 SER 58 HB2 -0.00 0.28 -0.04 -0.04 3.95 4.14 2cqwA9 SER 58 HB3 -0.00 -0.08 -0.19 -0.04 3.93 3.62 2cqwA9 SER 59 H -0.00 0.15 0.07 -0.55 8.46 8.13 2cqwA9 SER 59 HA -0.00 0.03 0.39 -0.75 4.49 4.15 2cqwA9 SER 59 HB2 0.00 -0.02 0.07 -0.04 3.95 3.96 2cqwA9 SER 59 HB3 0.00 0.06 -0.10 -0.04 3.93 3.85 2cqwA9 GLY 60 H -0.00 0.23 -0.01 -0.55 8.43 8.10 2cqwA9 GLY 60 HA2 0.00 0.01 0.25 -0.51 4.01 3.76 2cqwA9 GLY 60 HA3 0.00 0.12 0.70 -0.51 4.01 4.33 2cqwA9 SER 61 H 0.00 0.02 0.10 -0.55 8.46 8.03 2cqwA9 SER 61 HA -0.00 0.26 0.98 -0.75 4.49 4.98 2cqwA9 SER 61 HB2 0.00 -0.07 0.08 -0.04 3.95 3.92 2cqwA9 SER 61 HB3 0.00 0.02 -0.10 -0.04 3.93 3.81 2cqwA9 MET 62 H 0.00 -0.04 0.08 -0.55 8.47 7.96 2cqwA9 MET 62 HA 0.00 -0.09 0.40 -0.75 4.52 4.08 2cqwA9 MET 62 HB2 0.00 -0.04 -0.42 -0.04 2.15 1.65 2cqwA9 MET 62 HB3 0.00 0.20 0.14 -0.04 2.03 2.33 2cqwA9 MET 62 HG2 0.00 -0.09 0.01 -0.04 2.63 2.52 2cqwA9 MET 62 HG3 0.00 0.04 -0.06 -0.04 2.56 2.50 2cqwA9 MET 62 HE3 0.01 -0.01 -0.05 -0.04 2.10 2.01 2cqwA9 MET 63 H 0.00 0.03 0.12 -0.55 8.47 8.07 2cqwA9 MET 63 HA 0.00 0.15 0.49 -0.75 4.52 4.41 2cqwA9 MET 63 HB2 0.00 -0.06 0.10 -0.04 2.15 2.15 2cqwA9 MET 63 HB3 0.01 -0.01 0.18 -0.04 2.03 2.17 2cqwA9 MET 63 HG2 0.01 0.05 -0.20 -0.04 2.63 2.45 2cqwA9 MET 63 HG3 0.01 -0.03 -0.01 -0.04 2.56 2.49 2cqwA9 MET 63 HE3 0.01 -0.01 -0.02 -0.04 2.10 2.03 2cqwA9 GLY 64 H 0.01 -0.02 0.09 -0.55 8.43 7.97 2cqwA9 GLY 64 HA2 0.01 -0.01 0.25 -0.51 4.01 3.75 2cqwA9 GLY 64 HA3 0.01 0.27 0.81 -0.51 4.01 4.59 2cqwA9 GLY 65 H 0.01 0.21 0.17 -0.55 8.43 8.28 2cqwA9 GLY 65 HA2 0.02 0.15 0.83 -0.51 4.01 4.50 2cqwA9 GLY 65 HA3 0.02 0.03 0.33 -0.51 4.01 3.88 2cqwA9 LYS 66 H 0.04 0.08 0.15 -0.55 8.42 8.13 2cqwA9 LYS 66 HA 0.04 0.22 0.83 -0.75 4.32 4.65 2cqwA9 LYS 66 HB2 0.07 -0.03 0.09 -0.04 1.87 1.96 2cqwA9 LYS 66 HB3 0.12 0.02 0.13 -0.04 1.79 2.02 2cqwA9 LYS 66 HG2 0.05 0.04 0.04 -0.04 1.46 1.55 2cqwA9 LYS 66 HG3 0.04 -0.01 -0.17 -0.04 1.46 1.27 2cqwA9 LYS 66 HD2 0.04 0.01 -0.03 -0.04 1.69 1.67 2cqwA9 LYS 66 HD3 0.06 -0.02 -0.00 -0.04 1.68 1.68 2cqwA9 LYS 66 HE2 0.15 0.03 0.03 -0.04 2.99 3.15 2cqwA9 LYS 66 HE3 0.07 0.01 0.01 -0.04 2.99 3.04 2cqwA9 ASP 67 H 0.08 0.32 0.24 -0.55 8.40 8.49 2cqwA9 ASP 67 HA 0.11 0.10 0.55 -0.75 4.63 4.64 2cqwA9 ASP 67 HB2 0.03 0.02 -0.36 -0.04 2.71 2.36 2cqwA9 ASP 67 HB3 0.01 -0.00 -0.12 -0.04 2.70 2.55 2cqwA9 PHE 68 H 0.16 0.30 0.21 -0.55 8.34 8.46 2cqwA9 PHE 68 HA 0.01 0.14 0.72 -0.75 4.62 4.73 2cqwA9 PHE 68 HB2 0.01 -0.07 -0.13 -0.04 3.15 2.92 2cqwA9 PHE 68 HB3 0.01 0.05 -0.08 -0.04 3.06 3.00 2cqwA9 PHE 68 HD2 0.01 0.01 -0.10 -0.04 7.28 7.17 2cqwA9 PHE 68 HE2 0.01 -0.02 0.03 -0.04 7.38 7.35 2cqwA9 PHE 68 HZ 0.00 -0.02 0.02 -0.04 7.32 7.29 2cqwA9 VAL 69 H 0.07 0.24 0.22 -0.55 8.24 8.22 2cqwA9 VAL 69 HA 0.09 0.17 0.85 -0.75 4.13 4.49 2cqwA9 VAL 69 HB 0.04 0.06 0.13 -0.04 2.12 2.31 2cqwA9 VAL 69 HG13 0.02 0.08 -0.20 -0.04 0.97 0.83 2cqwA9 VAL 69 HG23 -0.02 0.00 -0.05 -0.04 0.95 0.85 2cqwA9 VAL 70 H 0.08 0.18 0.17 -0.55 8.24 8.12 2cqwA9 VAL 70 HA 0.08 0.20 0.94 -0.75 4.13 4.60 2cqwA9 VAL 70 HB 0.05 -0.01 0.16 -0.04 2.12 2.28 2cqwA9 VAL 70 HG13 0.07 -0.01 -0.18 -0.04 0.97 0.80 2cqwA9 VAL 70 HG23 0.07 0.02 -0.04 -0.04 0.95 0.96 2cqwA9 GLN 71 H 0.04 0.11 0.17 -0.55 8.47 8.25 2cqwA9 GLN 71 HA 0.07 0.14 0.74 -0.75 4.36 4.55 2cqwA9 GLN 71 HB2 0.03 -0.04 0.13 -0.04 2.15 2.23 2cqwA9 GLN 71 HB3 0.02 0.03 -0.02 -0.04 2.02 2.01 2cqwA9 GLN 71 HG2 0.03 0.07 0.05 -0.04 2.40 2.50 2cqwA9 GLN 71 HG3 0.04 -0.00 0.12 -0.04 2.39 2.50 2cqwA9 GLN 71 HE21 0.03 0.02 -0.05 -0.04 6.97 6.92 2cqwA9 GLN 71 HE22 0.02 -0.00 -0.02 -0.04 7.69 7.65 2cqwA9 HIS 72 H 0.13 0.16 0.21 -0.55 8.41 8.37 2cqwA9 HIS 72 HA 0.04 0.19 0.95 -0.75 4.63 5.06 2cqwA9 HIS 72 HB2 0.05 -0.01 -0.02 -0.04 3.26 3.24 2cqwA9 HIS 72 HB3 0.06 0.09 0.01 -0.04 3.20 3.32 2cqwA9 HIS 72 HD2 0.06 -0.01 -0.05 -0.04 6.97 6.93 2cqwA9 HIS 72 HE1 0.35 0.00 -0.00 -0.04 7.75 8.05 2cqwA9 LEU 73 H -0.02 0.12 0.15 -0.55 8.37 8.06 2cqwA9 LEU 73 HA 0.01 0.17 0.83 -0.75 4.35 4.60 2cqwA9 LEU 73 HB2 -0.12 -0.04 0.17 -0.04 1.64 1.60 2cqwA9 LEU 73 HB3 -0.13 -0.02 0.04 -0.04 1.64 1.49 2cqwA9 LEU 73 HG -0.12 0.14 -0.27 -0.04 1.64 1.35 2cqwA9 LEU 73 HD13 -0.52 0.03 0.04 -0.04 0.93 0.45 2cqwA9 LEU 73 HD23 -0.19 -0.02 0.03 -0.04 0.89 0.67 2cqwA9 LYS 74 H -0.04 0.08 0.17 -0.55 8.42 8.08 2cqwA9 LYS 74 HA 0.11 0.18 0.69 -0.75 4.32 4.55 2cqwA9 LYS 74 HB2 0.04 0.02 0.08 -0.04 1.87 1.97 2cqwA9 LYS 74 HB3 0.02 0.01 0.07 -0.04 1.79 1.85 2cqwA9 LYS 74 HG2 -0.07 -0.06 0.10 -0.04 1.46 1.39 2cqwA9 LYS 74 HG3 -0.03 0.00 -0.16 -0.04 1.46 1.23 2cqwA9 LYS 74 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.62 2cqwA9 LYS 74 HD3 -0.01 0.02 0.02 -0.04 1.68 1.67 2cqwA9 LYS 74 HE2 -0.07 -0.03 0.04 -0.04 2.99 2.90 2cqwA9 LYS 74 HE3 -0.04 0.01 0.00 -0.04 2.99 2.91 2cqwA9 TRP 75 H 0.20 0.30 0.18 -0.55 7.97 8.10 2cqwA9 TRP 75 HA 0.02 0.06 0.58 -0.75 4.62 4.53 2cqwA9 TRP 75 HB2 0.05 -0.00 -0.36 -0.04 3.23 2.88 2cqwA9 TRP 75 HB3 0.02 0.04 -0.09 -0.04 3.23 3.17 2cqwA9 TRP 75 HD1 0.02 -0.13 0.17 -0.04 7.22 7.24 2cqwA9 TRP 75 HE1 0.02 -0.02 0.05 -0.04 10.20 10.20 2cqwA9 TRP 75 HE3 0.13 0.00 -0.12 -0.04 7.59 7.57 2cqwA9 TRP 75 HZ2 0.02 -0.02 0.01 -0.04 7.44 7.42 2cqwA9 TRP 75 HZ3 0.11 -0.03 -0.02 -0.04 7.13 7.16 2cqwA9 TRP 75 HH2 0.03 -0.02 0.00 -0.04 7.19 7.16 2cqwA9 THR 76 H 0.44 0.13 0.15 -0.55 8.28 8.46 2cqwA9 THR 76 HA 0.12 0.15 0.80 -0.75 4.39 4.70 2cqwA9 THR 76 HB 0.08 0.01 0.02 -0.04 4.32 4.39 2cqwA9 THR 76 HG23 0.08 -0.01 -0.06 -0.04 1.22 1.20 2cqwA9 ASP 77 H 0.05 0.16 0.06 -0.55 8.40 8.13 2cqwA9 ASP 77 HA 0.01 0.24 0.93 -0.75 4.63 5.05 2cqwA9 ASP 77 HB2 -0.01 0.05 0.02 -0.04 2.71 2.73 2cqwA9 ASP 77 HB3 -0.00 0.03 -0.13 -0.04 2.70 2.55 2cqwA9 PRO 78 HA 0.02 0.04 0.57 -0.51 4.44 4.56 2cqwA9 PRO 78 HB2 0.01 0.13 -0.03 -0.04 2.28 2.35 2cqwA9 PRO 78 HB3 0.02 -0.01 0.07 -0.04 2.02 2.06 2cqwA9 PRO 78 HG2 0.01 0.05 0.02 -0.04 2.03 2.07 2cqwA9 PRO 78 HG3 0.03 0.02 0.01 -0.04 2.03 2.05 2cqwA9 PRO 78 HD2 -0.00 0.12 0.16 -0.04 3.68 3.93 2cqwA9 PRO 78 HD3 0.04 0.13 -0.12 -0.04 3.65 3.66 2cqwA9 SER 79 H 0.01 0.08 0.19 -0.55 8.46 8.19 2cqwA9 SER 79 HA 0.00 0.17 0.76 -0.75 4.49 4.67 2cqwA9 SER 79 HB2 0.00 0.02 0.12 -0.04 3.95 4.05 2cqwA9 SER 79 HB3 0.00 0.02 0.08 -0.04 3.93 3.99 2cqwA9 GLY 80 H -0.00 0.10 0.15 -0.55 8.43 8.13 2cqwA9 GLY 80 HA2 0.00 0.19 0.65 -0.51 4.01 4.34 2cqwA9 GLY 80 HA3 -0.00 0.03 0.26 -0.51 4.01 3.78 2cqwA9 PRO 81 HA 0.00 0.10 0.54 -0.51 4.44 4.57 2cqwA9 PRO 81 HB2 0.00 0.01 0.16 -0.04 2.28 2.41 2cqwA9 PRO 81 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 2cqwA9 PRO 81 HG2 0.00 0.02 0.13 -0.04 2.03 2.14 2cqwA9 PRO 81 HG3 0.00 0.04 0.10 -0.04 2.03 2.13 2cqwA9 PRO 81 HD2 -0.00 0.08 0.13 -0.04 3.68 3.86 2cqwA9 PRO 81 HD3 0.00 0.17 0.22 -0.04 3.65 4.00 2cqwA9 SER 82 H 0.00 0.39 0.27 -0.55 8.46 8.58 2cqwA9 SER 82 HA 0.00 0.23 0.95 -0.75 4.49 4.91 2cqwA9 SER 82 HB2 0.00 0.00 -0.17 -0.04 3.95 3.75 2cqwA9 SER 82 HB3 0.00 0.03 -0.06 -0.04 3.93 3.87 2cqwA9 SER 83 H 0.01 0.17 0.08 -0.55 8.46 8.16 2cqwA9 SER 83 HA 0.01 0.06 0.44 -0.75 4.49 4.24 2cqwA9 SER 83 HB2 0.01 0.01 0.21 -0.04 3.95 4.14 2cqwA9 SER 83 HB3 0.01 0.02 0.11 -0.04 3.93 4.03 2cqwA9 GLY 84 H 0.01 0.39 0.27 -0.55 8.43 8.55 2cqwA9 GLY 84 HA2 0.01 0.10 0.23 -0.51 4.01 3.83 2cqwA9 GLY 84 HA3 0.01 0.06 0.19 -0.51 4.01 3.75