============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TRP 7 1.040 102.730 -2.270 -1.029 -99.200 -91.000 TRP6 7 1.020 103.557 -3.433 0.850 -99.200 -91.000 TYR 16 0.840 114.526 4.851 12.714 -99.200 -91.000 HIS 17 0.900 110.746 8.442 5.663 -99.200 -91.000 TYR 18 0.840 104.669 3.240 9.659 -99.200 -91.000 TYR 19 0.840 107.628 2.744 2.540 -99.200 -91.000 TYR 20 0.840 98.780 -2.167 7.070 -99.200 -91.000 TRP 29 1.040 109.912 -1.686 9.325 -99.200 -91.000 TRP6 29 1.020 109.812 0.342 10.527 -99.200 -91.000 PHE 35 1.000 105.081 4.560 -1.736 -99.200 -91.000 TRP 48 1.040 132.757 3.592 -1.438 -99.200 -91.000 TRP6 48 1.020 134.822 2.838 -0.582 -99.200 -91.000 PHE 57 1.000 130.963 -6.048 13.735 -99.200 -91.000 TYR 59 0.840 133.019 -6.882 3.201 -99.200 -91.000 TYR 60 0.840 130.017 0.314 4.244 -99.200 -91.000 TYR 61 0.840 137.357 -3.774 -3.175 -99.200 -91.000 TRP 70 1.040 137.286 -3.001 7.911 -99.200 -91.000 TRP6 70 1.020 135.938 -4.888 8.349 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxwA15 ASP 1 HA 0.01 -0.02 0.21 -0.75 4.63 4.07 2jxwA15 ASP 1 HB2 0.00 -0.04 0.06 -0.04 2.71 2.69 2jxwA15 ASP 1 HB3 0.01 -0.04 0.11 -0.04 2.70 2.74 2jxwA15 PRO 2 HA 0.01 0.02 0.48 -0.51 4.44 4.44 2jxwA15 PRO 2 HB2 0.03 0.02 -0.04 -0.04 2.28 2.25 2jxwA15 PRO 2 HB3 0.02 0.01 0.11 -0.04 2.02 2.12 2jxwA15 PRO 2 HG2 0.02 0.02 0.02 -0.04 2.03 2.05 2jxwA15 PRO 2 HG3 0.02 0.01 0.05 -0.04 2.03 2.06 2jxwA15 PRO 2 HD2 0.01 0.07 0.17 -0.04 3.68 3.89 2jxwA15 PRO 2 HD3 0.01 0.15 0.14 -0.04 3.65 3.90 2jxwA15 SER 3 H 0.02 0.04 0.22 -0.55 8.46 8.19 2jxwA15 SER 3 HA 0.01 0.23 0.83 -0.75 4.49 4.81 2jxwA15 SER 3 HB2 0.01 0.05 0.06 -0.04 3.95 4.03 2jxwA15 SER 3 HB3 0.01 -0.05 0.07 -0.04 3.93 3.91 2jxwA15 LYS 4 H 0.03 0.06 0.18 -0.55 8.42 8.14 2jxwA15 LYS 4 HA 0.05 0.20 0.57 -0.75 4.32 4.38 2jxwA15 LYS 4 HB2 0.05 -0.06 0.12 -0.04 1.87 1.94 2jxwA15 LYS 4 HB3 0.03 0.15 -0.11 -0.04 1.79 1.82 2jxwA15 LYS 4 HG2 0.01 0.02 -0.14 -0.04 1.46 1.31 2jxwA15 LYS 4 HG3 0.03 -0.06 -0.13 -0.04 1.46 1.26 2jxwA15 LYS 4 HD2 0.01 -0.01 -0.10 -0.04 1.69 1.54 2jxwA15 LYS 4 HD3 0.03 0.02 -0.19 -0.04 1.68 1.50 2jxwA15 LYS 4 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 2jxwA15 LYS 4 HE3 0.00 0.03 -0.04 -0.04 2.99 2.94 2jxwA15 GLY 5 H 0.15 0.21 0.15 -0.55 8.43 8.39 2jxwA15 GLY 5 HA2 0.12 0.17 0.97 -0.51 4.01 4.76 2jxwA15 GLY 5 HA3 0.40 0.06 0.25 -0.51 4.01 4.21 2jxwA15 ARG 6 H -0.08 0.15 0.13 -0.55 8.46 8.11 2jxwA15 ARG 6 HA 0.02 0.15 0.61 -0.75 4.34 4.36 2jxwA15 ARG 6 HB2 -0.19 -0.19 0.30 -0.04 1.90 1.78 2jxwA15 ARG 6 HB3 -0.07 0.07 0.10 -0.04 1.80 1.85 2jxwA15 ARG 6 HG2 -0.05 -0.02 0.07 -0.04 1.67 1.64 2jxwA15 ARG 6 HG3 -0.06 0.04 0.05 -0.04 1.67 1.66 2jxwA15 ARG 6 HD2 -0.01 0.03 -0.06 -0.04 3.22 3.15 2jxwA15 ARG 6 HD3 -0.01 0.03 -0.06 -0.04 3.22 3.14 2jxwA15 TRP 7 H 0.26 0.35 0.31 -0.55 7.97 8.35 2jxwA15 TRP 7 HA 0.09 0.40 1.10 -0.75 4.62 5.46 2jxwA15 TRP 7 HB2 0.24 -0.03 0.06 -0.04 3.23 3.46 2jxwA15 TRP 7 HB3 0.11 0.04 -0.03 -0.04 3.23 3.30 2jxwA15 TRP 7 HD1 0.04 0.06 -0.39 -0.04 7.22 6.89 2jxwA15 TRP 7 HE1 -0.01 -0.01 -0.11 -0.04 10.20 10.03 2jxwA15 TRP 7 HE3 0.03 0.01 -0.29 -0.04 7.59 7.30 2jxwA15 TRP 7 HZ2 -0.03 0.01 -0.07 -0.04 7.44 7.31 2jxwA15 TRP 7 HZ3 -0.03 0.02 -0.25 -0.04 7.13 6.82 2jxwA15 TRP 7 HH2 -0.04 0.01 -0.11 -0.04 7.19 7.00 2jxwA15 VAL 8 H 0.34 0.39 0.34 -0.55 8.24 8.76 2jxwA15 VAL 8 HA 0.30 0.18 1.00 -0.75 4.13 4.86 2jxwA15 VAL 8 HB 0.12 -0.01 -0.03 -0.04 2.12 2.15 2jxwA15 VAL 8 HG13 0.11 0.02 -0.02 -0.04 0.97 1.04 2jxwA15 VAL 8 HG23 0.05 0.02 0.00 -0.04 0.95 0.98 2jxwA15 GLU 9 H 0.28 0.16 0.20 -0.55 8.60 8.69 2jxwA15 GLU 9 HA 0.05 0.25 0.93 -0.75 4.29 4.77 2jxwA15 GLU 9 HB2 0.58 -0.01 0.02 -0.04 2.09 2.64 2jxwA15 GLU 9 HB3 0.25 -0.02 0.14 -0.04 1.99 2.32 2jxwA15 GLU 9 HG2 -0.20 0.08 -0.02 -0.04 2.34 2.17 2jxwA15 GLU 9 HG3 0.27 -0.01 -0.05 -0.04 2.34 2.52 2jxwA15 GLY 10 H -0.64 0.74 0.39 -0.55 8.43 8.37 2jxwA15 GLY 10 HA2 -0.23 0.12 0.93 -0.51 4.01 4.32 2jxwA15 GLY 10 HA3 -0.79 0.02 0.28 -0.51 4.01 3.01 2jxwA15 ILE 11 H -0.04 0.13 0.19 -0.55 8.25 7.97 2jxwA15 ILE 11 HA -0.07 0.25 0.91 -0.75 4.18 4.52 2jxwA15 ILE 11 HB -0.01 -0.03 0.06 -0.04 1.89 1.87 2jxwA15 ILE 11 HG12 -0.13 -0.06 0.02 -0.04 1.49 1.28 2jxwA15 ILE 11 HG13 -0.09 0.01 -0.01 -0.04 1.21 1.08 2jxwA15 ILE 11 HG23 -0.03 0.03 -0.03 -0.04 0.93 0.86 2jxwA15 ILE 11 HD13 -0.45 0.03 -0.13 -0.04 0.88 0.29 2jxwA15 THR 12 H 0.16 0.51 0.37 -0.55 8.28 8.77 2jxwA15 THR 12 HA 0.10 0.16 0.92 -0.75 4.39 4.82 2jxwA15 THR 12 HB 0.30 0.02 0.07 -0.04 4.32 4.67 2jxwA15 THR 12 HG23 -0.15 0.03 -0.09 -0.04 1.22 0.97 2jxwA15 SER 13 H 0.08 0.12 0.15 -0.55 8.46 8.26 2jxwA15 SER 13 HA 0.01 0.05 0.35 -0.75 4.49 4.14 2jxwA15 SER 13 HB2 0.05 0.02 0.16 -0.04 3.95 4.14 2jxwA15 SER 13 HB3 0.08 0.03 0.01 -0.04 3.93 4.00 2jxwA15 GLU 14 H -0.05 0.13 0.12 -0.55 8.60 8.26 2jxwA15 GLU 14 HA -0.11 0.01 0.42 -0.75 4.29 3.86 2jxwA15 GLU 14 HB2 -0.05 -0.01 -0.41 -0.04 2.09 1.59 2jxwA15 GLU 14 HB3 -0.97 0.04 0.14 -0.04 1.99 1.16 2jxwA15 GLU 14 HG2 0.11 0.01 -0.03 -0.04 2.34 2.38 2jxwA15 GLU 14 HG3 -0.10 0.02 0.01 -0.04 2.34 2.24 2jxwA15 GLY 15 H -0.47 0.48 -0.31 -0.55 8.43 7.58 2jxwA15 GLY 15 HA2 -0.07 0.01 0.26 -0.51 4.01 3.70 2jxwA15 GLY 15 HA3 -0.18 0.15 0.84 -0.51 4.01 4.31 2jxwA15 TYR 16 H -0.01 0.29 0.21 -0.55 8.29 8.23 2jxwA15 TYR 16 HA 0.21 0.21 0.97 -0.75 4.56 5.20 2jxwA15 TYR 16 HB2 0.39 -0.04 -0.00 -0.04 3.06 3.38 2jxwA15 TYR 16 HB3 0.27 0.03 0.05 -0.04 2.98 3.29 2jxwA15 TYR 16 HD2 0.07 0.03 -0.05 -0.04 7.15 7.16 2jxwA15 TYR 16 HE2 -0.01 -0.00 -0.07 -0.04 6.85 6.73 2jxwA15 HIS 17 H 0.44 0.18 0.17 -0.55 8.41 8.66 2jxwA15 HIS 17 HA 0.02 0.28 1.10 -0.75 4.63 5.27 2jxwA15 HIS 17 HB2 0.00 -0.02 0.19 -0.04 3.26 3.39 2jxwA15 HIS 17 HB3 -0.26 0.03 0.02 -0.04 3.20 2.94 2jxwA15 HIS 17 HD2 0.04 -0.01 -0.04 -0.04 6.97 6.91 2jxwA15 HIS 17 HE1 0.03 0.01 -0.11 -0.04 7.75 7.63 2jxwA15 TYR 18 H -0.12 0.64 0.35 -0.55 8.29 8.60 2jxwA15 TYR 18 HA -0.59 0.20 1.10 -0.75 4.56 4.51 2jxwA15 TYR 18 HB2 -1.50 0.12 0.12 -0.04 3.06 1.76 2jxwA15 TYR 18 HB3 -1.37 -0.08 -0.06 -0.04 2.98 1.43 2jxwA15 TYR 18 HD2 -0.27 0.07 -0.23 -0.04 7.15 6.68 2jxwA15 TYR 18 HE2 -0.10 0.08 -0.27 -0.04 6.85 6.52 2jxwA15 TYR 19 H -0.24 0.72 0.28 -0.55 8.29 8.50 2jxwA15 TYR 19 HA -0.14 0.42 1.14 -0.75 4.56 5.23 2jxwA15 TYR 19 HB2 0.02 -0.09 -0.16 -0.04 3.06 2.79 2jxwA15 TYR 19 HB3 0.19 -0.03 -0.01 -0.04 2.98 3.10 2jxwA15 TYR 19 HD2 -0.15 0.01 -0.44 -0.04 7.15 6.54 2jxwA15 TYR 19 HE2 -0.23 -0.01 -0.07 -0.04 6.85 6.49 2jxwA15 TYR 20 H 0.32 0.36 0.34 -0.55 8.29 8.77 2jxwA15 TYR 20 HA 0.11 0.21 1.13 -0.75 4.56 5.25 2jxwA15 TYR 20 HB2 0.06 0.03 -0.10 -0.04 3.06 3.01 2jxwA15 TYR 20 HB3 0.00 -0.04 0.03 -0.04 2.98 2.94 2jxwA15 TYR 20 HD2 -0.03 -0.06 -0.28 -0.04 7.15 6.74 2jxwA15 TYR 20 HE2 -0.05 -0.00 -0.27 -0.04 6.85 6.49 2jxwA15 ASP 21 H -1.12 0.58 0.30 -0.55 8.40 7.61 2jxwA15 ASP 21 HA -1.00 0.40 1.16 -0.75 4.63 4.43 2jxwA15 ASP 21 HB2 -2.76 0.08 -0.01 -0.04 2.71 -0.02 2jxwA15 ASP 21 HB3 -0.85 -0.11 0.24 -0.04 2.70 1.95 2jxwA15 LEU 22 H -0.36 0.39 0.24 -0.55 8.37 8.10 2jxwA15 LEU 22 HA 0.01 0.17 0.58 -0.75 4.35 4.35 2jxwA15 LEU 22 HB2 -0.02 0.06 0.01 -0.04 1.64 1.65 2jxwA15 LEU 22 HB3 0.08 0.02 0.04 -0.04 1.64 1.74 2jxwA15 LEU 22 HG -0.16 -0.11 0.17 -0.04 1.64 1.51 2jxwA15 LEU 22 HD13 -0.04 0.01 -0.03 -0.04 0.93 0.84 2jxwA15 LEU 22 HD23 -0.03 0.03 -0.05 -0.04 0.89 0.80 2jxwA15 ILE 23 H -0.31 0.04 0.03 -0.55 8.25 7.46 2jxwA15 ILE 23 HA -0.10 0.11 0.40 -0.75 4.18 3.84 2jxwA15 ILE 23 HB -0.20 -0.07 0.08 -0.04 1.89 1.67 2jxwA15 ILE 23 HG12 -0.09 0.09 0.10 -0.04 1.49 1.55 2jxwA15 ILE 23 HG13 -0.18 -0.07 0.17 -0.04 1.21 1.09 2jxwA15 ILE 23 HG23 -0.06 0.03 -0.02 -0.04 0.93 0.84 2jxwA15 ILE 23 HD13 -0.22 0.04 0.14 -0.04 0.88 0.80 2jxwA15 SER 24 H -0.27 -0.11 -0.25 -0.55 8.46 7.29 2jxwA15 SER 24 HA -0.08 0.24 0.83 -0.75 4.49 4.73 2jxwA15 SER 24 HB2 -0.16 -0.12 0.06 -0.04 3.95 3.69 2jxwA15 SER 24 HB3 -0.07 0.05 -0.07 -0.04 3.93 3.80 2jxwA15 GLY 25 H -0.34 -0.01 0.04 -0.55 8.43 7.58 2jxwA15 GLY 25 HA2 -0.18 0.10 0.38 -0.51 4.01 3.80 2jxwA15 GLY 25 HA3 -0.03 0.19 0.85 -0.51 4.01 4.51 2jxwA15 ALA 26 H -0.43 0.00 0.24 -0.55 8.40 7.67 2jxwA15 ALA 26 HA -0.02 0.24 0.95 -0.75 4.34 4.76 2jxwA15 ALA 26 HB3 -0.02 0.02 -0.01 -0.04 1.41 1.36 2jxwA15 SER 27 H 0.07 0.18 0.18 -0.55 8.46 8.34 2jxwA15 SER 27 HA 0.13 0.14 1.01 -0.75 4.49 5.01 2jxwA15 SER 27 HB2 -0.02 0.07 0.01 -0.04 3.95 3.97 2jxwA15 SER 27 HB3 0.18 -0.00 0.04 -0.04 3.93 4.10 2jxwA15 GLN 28 H 0.14 0.89 0.46 -0.55 8.47 9.41 2jxwA15 GLN 28 HA 0.17 0.16 0.92 -0.75 4.36 4.86 2jxwA15 GLN 28 HB2 0.41 -0.03 -0.15 -0.04 2.15 2.34 2jxwA15 GLN 28 HB3 0.26 0.02 -0.10 -0.04 2.02 2.16 2jxwA15 GLN 28 HG2 0.01 0.17 -0.02 -0.04 2.40 2.51 2jxwA15 GLN 28 HG3 0.14 -0.10 0.16 -0.04 2.39 2.55 2jxwA15 GLN 28 HE21 0.09 -0.02 0.02 -0.04 6.97 7.02 2jxwA15 GLN 28 HE22 0.05 -0.00 -0.03 -0.04 7.69 7.67 2jxwA15 TRP 29 H 0.29 0.03 0.19 -0.55 7.97 7.93 2jxwA15 TRP 29 HA 0.10 0.16 1.06 -0.75 4.62 5.19 2jxwA15 TRP 29 HB2 0.04 -0.05 0.11 -0.04 3.23 3.29 2jxwA15 TRP 29 HB3 0.03 0.05 0.04 -0.04 3.23 3.32 2jxwA15 TRP 29 HD1 0.05 -0.01 -0.13 -0.04 7.22 7.10 2jxwA15 TRP 29 HE1 0.03 0.01 -0.11 -0.04 10.20 10.09 2jxwA15 TRP 29 HE3 0.06 0.11 -0.13 -0.04 7.59 7.60 2jxwA15 TRP 29 HZ2 -0.05 -0.00 -0.06 -0.04 7.44 7.28 2jxwA15 TRP 29 HZ3 0.16 -0.06 -0.24 -0.04 7.13 6.95 2jxwA15 TRP 29 HH2 -0.04 -0.03 -0.07 -0.04 7.19 7.01 2jxwA15 GLU 30 H 0.24 -0.04 0.17 -0.55 8.60 8.42 2jxwA15 GLU 30 HA 0.14 0.09 0.55 -0.75 4.29 4.31 2jxwA15 GLU 30 HB2 0.05 -0.07 0.16 -0.04 2.09 2.19 2jxwA15 GLU 30 HB3 -0.02 0.09 -0.08 -0.04 1.99 1.95 2jxwA15 GLU 30 HG2 0.02 0.05 0.02 -0.04 2.34 2.38 2jxwA15 GLU 30 HG3 0.08 -0.00 0.02 -0.04 2.34 2.39 2jxwA15 LYS 31 H 0.07 0.13 0.18 -0.55 8.42 8.24 2jxwA15 LYS 31 HA -0.77 0.06 0.36 -0.75 4.32 3.21 2jxwA15 LYS 31 HB2 -0.11 0.01 0.09 -0.04 1.87 1.83 2jxwA15 LYS 31 HB3 -0.20 -0.04 0.06 -0.04 1.79 1.58 2jxwA15 LYS 31 HG2 -0.80 0.12 -0.11 -0.04 1.46 0.63 2jxwA15 LYS 31 HG3 -1.52 -0.05 -0.07 -0.04 1.46 -0.22 2jxwA15 LYS 31 HD2 -0.16 -0.05 -0.08 -0.04 1.69 1.36 2jxwA15 LYS 31 HD3 -0.20 0.07 -0.15 -0.04 1.68 1.37 2jxwA15 LYS 31 HE2 0.06 -0.00 -0.06 -0.04 2.99 2.95 2jxwA15 LYS 31 HE3 -0.28 -0.01 -0.06 -0.04 2.99 2.60 2jxwA15 PRO 32 HA -0.24 0.06 0.36 -0.51 4.44 4.12 2jxwA15 PRO 32 HB2 -0.31 0.08 -0.05 -0.04 2.28 1.96 2jxwA15 PRO 32 HB3 -0.47 0.02 0.05 -0.04 2.02 1.58 2jxwA15 PRO 32 HG2 -0.51 -0.01 -0.11 -0.04 2.03 1.35 2jxwA15 PRO 32 HG3 -1.30 0.00 -0.03 -0.04 2.03 0.67 2jxwA15 PRO 32 HD2 -0.90 0.04 0.09 -0.04 3.68 2.87 2jxwA15 PRO 32 HD3 -0.83 0.23 0.15 -0.04 3.65 3.15 2jxwA15 GLU 33 H -0.13 0.09 0.10 -0.55 8.60 8.12 2jxwA15 GLU 33 HA -0.07 0.05 0.44 -0.75 4.29 3.96 2jxwA15 GLU 33 HB2 -0.05 -0.01 0.12 -0.04 2.09 2.11 2jxwA15 GLU 33 HB3 -0.05 -0.01 0.14 -0.04 1.99 2.04 2jxwA15 GLU 33 HG2 -0.02 0.02 -0.08 -0.04 2.34 2.21 2jxwA15 GLU 33 HG3 -0.03 0.00 0.02 -0.04 2.34 2.30 2jxwA15 GLY 34 H -0.02 0.16 0.14 -0.55 8.43 8.17 2jxwA15 GLY 34 HA2 0.01 0.05 0.37 -0.51 4.01 3.94 2jxwA15 GLY 34 HA3 0.00 0.10 0.92 -0.51 4.01 4.53 2jxwA15 PHE 35 H 0.06 0.10 -0.06 -0.55 8.34 7.88 2jxwA15 PHE 35 HA -0.06 -0.03 0.30 -0.75 4.62 4.08 2jxwA15 PHE 35 HB2 -0.22 0.04 -0.28 -0.04 3.15 2.65 2jxwA15 PHE 35 HB3 -0.09 0.23 -0.05 -0.04 3.06 3.11 2jxwA15 PHE 35 HD2 -0.05 -0.00 -0.06 -0.04 7.28 7.13 2jxwA15 PHE 35 HE2 0.11 0.01 -0.19 -0.04 7.38 7.27 2jxwA15 PHE 35 HZ 0.15 -0.11 -0.04 -0.04 7.32 7.27 2jxwA15 GLN 36 H -1.14 0.11 0.11 -0.55 8.47 7.00 2jxwA15 GLN 36 HA -0.22 0.03 0.44 -0.75 4.36 3.85 2jxwA15 GLN 36 HB2 -0.73 -0.01 0.25 -0.04 2.15 1.61 2jxwA15 GLN 36 HB3 -0.26 0.01 0.09 -0.04 2.02 1.82 2jxwA15 GLN 36 HG2 -0.15 0.00 0.09 -0.04 2.40 2.30 2jxwA15 GLN 36 HG3 -0.32 -0.02 0.21 -0.04 2.39 2.22 2jxwA15 GLN 36 HE21 -0.24 0.03 0.24 -0.04 6.97 6.96 2jxwA15 GLN 36 HE22 -0.02 -0.08 0.13 -0.04 7.69 7.67 2jxwA15 GLY 37 H -0.10 0.23 0.28 -0.55 8.43 8.29 2jxwA15 GLY 37 HA2 -0.04 -0.03 0.29 -0.51 4.01 3.72 2jxwA15 GLY 37 HA3 -0.05 0.06 0.93 -0.51 4.01 4.44 2jxwA15 ASP 38 H 0.04 0.07 0.07 -0.55 8.40 8.03 2jxwA15 ASP 38 HA 0.05 -0.10 0.42 -0.75 4.63 4.24 2jxwA15 ASP 38 HB2 0.09 0.09 -0.04 -0.04 2.71 2.80 2jxwA15 ASP 38 HB3 0.03 0.27 0.21 -0.04 2.70 3.17 2jxwA15 LEU 39 H 0.02 0.09 0.06 -0.55 8.37 8.00 2jxwA15 LEU 39 HA 0.01 0.27 0.78 -0.75 4.35 4.66 2jxwA15 LEU 39 HB2 0.01 -0.01 0.14 -0.04 1.64 1.73 2jxwA15 LEU 39 HB3 0.01 0.03 0.15 -0.04 1.64 1.78 2jxwA15 LEU 39 HG 0.01 0.05 -0.31 -0.04 1.64 1.34 2jxwA15 LEU 39 HD13 0.02 -0.02 0.00 -0.04 0.93 0.89 2jxwA15 LEU 39 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84 2jxwA15 LYS 40 H 0.01 0.26 -0.38 -0.55 8.42 7.76 2jxwA15 LYS 40 HA 0.00 0.16 0.77 -0.75 4.32 4.51 2jxwA15 LYS 40 HB2 0.01 -0.05 -0.02 -0.04 1.87 1.77 2jxwA15 LYS 40 HB3 0.00 0.08 -0.07 -0.04 1.79 1.76 2jxwA15 LYS 40 HG2 0.01 0.28 -0.30 -0.04 1.46 1.41 2jxwA15 LYS 40 HG3 0.02 -0.10 -0.23 -0.04 1.46 1.11 2jxwA15 LYS 40 HD2 0.01 -0.02 -0.06 -0.04 1.69 1.58 2jxwA15 LYS 40 HD3 0.01 -0.01 -0.09 -0.04 1.68 1.55 2jxwA15 LYS 40 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.91 2jxwA15 LYS 40 HE3 0.00 0.02 0.00 -0.04 2.99 2.98 2jxwA15 LYS 41 H 0.00 0.18 0.05 -0.55 8.42 8.09 2jxwA15 LYS 41 HA -0.00 0.12 0.55 -0.75 4.32 4.23 2jxwA15 LYS 41 HB2 -0.00 0.02 0.18 -0.04 1.87 2.02 2jxwA15 LYS 41 HB3 -0.00 0.02 0.17 -0.04 1.79 1.93 2jxwA15 LYS 41 HG2 -0.00 0.03 -0.05 -0.04 1.46 1.39 2jxwA15 LYS 41 HG3 -0.00 -0.01 0.02 -0.04 1.46 1.43 2jxwA15 LYS 41 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 2jxwA15 LYS 41 HD3 -0.00 0.01 0.03 -0.04 1.68 1.68 2jxwA15 LYS 41 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 2jxwA15 LYS 41 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 2jxwA15 THR 42 H -0.00 0.43 -0.37 -0.55 8.28 7.78 2jxwA15 THR 42 HA -0.01 -0.02 0.29 -0.75 4.39 3.90 2jxwA15 THR 42 HB -0.01 0.24 0.08 -0.04 4.32 4.58 2jxwA15 THR 42 HG23 -0.02 0.01 0.08 -0.04 1.22 1.26 2jxwA15 ALA 43 H -0.01 0.08 0.11 -0.55 8.40 8.03 2jxwA15 ALA 43 HA -0.00 0.06 0.46 -0.75 4.34 4.10 2jxwA15 ALA 43 HB3 -0.01 0.00 0.07 -0.04 1.41 1.43 2jxwA15 VAL 44 H -0.00 0.12 0.09 -0.55 8.24 7.90 2jxwA15 VAL 44 HA -0.01 0.20 0.74 -0.75 4.13 4.31 2jxwA15 VAL 44 HB -0.00 -0.03 0.11 -0.04 2.12 2.15 2jxwA15 VAL 44 HG13 -0.01 -0.01 0.11 -0.04 0.97 1.02 2jxwA15 VAL 44 HG23 -0.01 0.06 -0.25 -0.04 0.95 0.72 2jxwA15 LYS 45 H -0.00 0.13 -0.15 -0.55 8.42 7.83 2jxwA15 LYS 45 HA -0.01 0.19 0.72 -0.75 4.32 4.47 2jxwA15 LYS 45 HB2 0.00 -0.04 0.13 -0.04 1.87 1.93 2jxwA15 LYS 45 HB3 0.01 0.00 0.10 -0.04 1.79 1.86 2jxwA15 LYS 45 HG2 -0.00 0.08 0.01 -0.04 1.46 1.50 2jxwA15 LYS 45 HG3 -0.00 -0.06 -0.56 -0.04 1.46 0.80 2jxwA15 LYS 45 HD2 0.00 0.03 -0.04 -0.04 1.69 1.64 2jxwA15 LYS 45 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.58 2jxwA15 LYS 45 HE2 0.01 -0.02 0.01 -0.04 2.99 2.94 2jxwA15 LYS 45 HE3 0.00 0.02 -0.00 -0.04 2.99 2.97 2jxwA15 THR 46 H -0.01 0.26 -0.07 -0.55 8.28 7.91 2jxwA15 THR 46 HA 0.02 0.13 0.97 -0.75 4.39 4.76 2jxwA15 THR 46 HB 0.00 0.08 0.01 -0.04 4.32 4.36 2jxwA15 THR 46 HG23 -0.00 0.05 -0.06 -0.04 1.22 1.17 2jxwA15 VAL 47 H 0.04 0.16 0.11 -0.55 8.24 8.00 2jxwA15 VAL 47 HA -0.14 0.22 0.84 -0.75 4.13 4.29 2jxwA15 VAL 47 HB -0.10 0.03 -0.02 -0.04 2.12 1.98 2jxwA15 VAL 47 HG13 -0.03 -0.01 -0.01 -0.04 0.97 0.88 2jxwA15 VAL 47 HG23 -0.41 -0.01 0.05 -0.04 0.95 0.54 2jxwA15 TRP 48 H 0.15 0.02 0.12 -0.55 7.97 7.70 2jxwA15 TRP 48 HA -0.04 0.46 1.10 -0.75 4.62 5.39 2jxwA15 TRP 48 HB2 -0.13 -0.02 0.07 -0.04 3.23 3.10 2jxwA15 TRP 48 HB3 -0.06 0.01 -0.00 -0.04 3.23 3.13 2jxwA15 TRP 48 HD1 -0.07 -0.05 -0.03 -0.04 7.22 7.03 2jxwA15 TRP 48 HE1 -0.03 -0.01 -0.07 -0.04 10.20 10.05 2jxwA15 TRP 48 HE3 0.05 -0.04 -0.43 -0.04 7.59 7.13 2jxwA15 TRP 48 HZ2 -0.02 -0.01 -0.06 -0.04 7.44 7.31 2jxwA15 TRP 48 HZ3 -0.01 0.12 -0.14 -0.04 7.13 7.06 2jxwA15 TRP 48 HH2 -0.02 0.02 -0.08 -0.04 7.19 7.07 2jxwA15 VAL 49 H 0.27 0.35 0.33 -0.55 8.24 8.64 2jxwA15 VAL 49 HA 0.06 0.17 0.93 -0.75 4.13 4.53 2jxwA15 VAL 49 HB 0.11 -0.04 0.01 -0.04 2.12 2.17 2jxwA15 VAL 49 HG13 0.02 0.03 -0.05 -0.04 0.97 0.94 2jxwA15 VAL 49 HG23 0.10 0.04 -0.13 -0.04 0.95 0.92 2jxwA15 GLU 50 H -0.00 0.16 0.15 -0.55 8.60 8.35 2jxwA15 GLU 50 HA 0.09 0.34 0.87 -0.75 4.29 4.84 2jxwA15 GLU 50 HB2 -0.02 -0.03 0.15 -0.04 2.09 2.14 2jxwA15 GLU 50 HB3 0.03 0.03 -0.05 -0.04 1.99 1.96 2jxwA15 GLU 50 HG2 0.07 0.02 -0.08 -0.04 2.34 2.30 2jxwA15 GLU 50 HG3 -0.12 -0.00 -0.21 -0.04 2.34 1.97 2jxwA15 GLY 51 H -0.67 0.74 0.41 -0.55 8.43 8.37 2jxwA15 GLY 51 HA2 -0.23 0.17 0.92 -0.51 4.01 4.36 2jxwA15 GLY 51 HA3 -1.05 0.02 0.27 -0.51 4.01 2.74 2jxwA15 LEU 52 H 0.02 0.16 0.12 -0.55 8.37 8.13 2jxwA15 LEU 52 HA 0.09 0.27 0.77 -0.75 4.35 4.74 2jxwA15 LEU 52 HB2 0.02 -0.01 -0.02 -0.04 1.64 1.59 2jxwA15 LEU 52 HB3 0.06 -0.02 0.00 -0.04 1.64 1.64 2jxwA15 LEU 52 HG 0.06 -0.07 -0.23 -0.04 1.64 1.35 2jxwA15 LEU 52 HD13 0.01 0.02 -0.18 -0.04 0.93 0.74 2jxwA15 LEU 52 HD23 0.02 0.02 -0.09 -0.04 0.89 0.80 2jxwA15 SER 53 H 0.26 0.62 0.16 -0.55 8.46 8.96 2jxwA15 SER 53 HA 0.17 0.10 0.74 -0.75 4.49 4.73 2jxwA15 SER 53 HB2 0.31 0.04 -0.14 -0.04 3.95 4.12 2jxwA15 SER 53 HB3 0.26 0.00 -0.09 -0.04 3.93 4.07 2jxwA15 GLU 54 H 0.13 0.15 0.07 -0.55 8.60 8.41 2jxwA15 GLU 54 HA 0.12 0.01 0.40 -0.75 4.29 4.06 2jxwA15 GLU 54 HB2 0.15 -0.00 -0.06 -0.04 2.09 2.14 2jxwA15 GLU 54 HB3 0.38 0.13 0.20 -0.04 1.99 2.66 2jxwA15 GLU 54 HG2 0.15 0.02 0.01 -0.04 2.34 2.49 2jxwA15 GLU 54 HG3 0.17 0.00 -0.07 -0.04 2.34 2.39 2jxwA15 ASP 55 H 0.07 0.12 0.02 -0.55 8.40 8.07 2jxwA15 ASP 55 HA 0.01 0.03 0.37 -0.75 4.63 4.28 2jxwA15 ASP 55 HB2 0.03 0.12 -0.31 -0.04 2.71 2.51 2jxwA15 ASP 55 HB3 -0.12 0.05 0.03 -0.04 2.70 2.63 2jxwA15 GLY 56 H -0.05 0.77 0.17 -0.55 8.43 8.77 2jxwA15 GLY 56 HA2 0.01 -0.02 0.11 -0.51 4.01 3.60 2jxwA15 GLY 56 HA3 -0.09 0.06 0.39 -0.51 4.01 3.86 2jxwA15 PHE 57 H 0.21 0.53 0.17 -0.55 8.34 8.70 2jxwA15 PHE 57 HA 0.08 0.06 0.75 -0.75 4.62 4.76 2jxwA15 PHE 57 HB2 0.22 0.30 0.35 -0.04 3.15 3.98 2jxwA15 PHE 57 HB3 0.32 -0.01 0.02 -0.04 3.06 3.35 2jxwA15 PHE 57 HD2 0.08 0.13 0.17 -0.04 7.28 7.62 2jxwA15 PHE 57 HE2 0.01 -0.03 0.02 -0.04 7.38 7.34 2jxwA15 PHE 57 HZ -0.00 -0.02 0.01 -0.04 7.32 7.26 2jxwA15 THR 58 H 0.15 0.14 0.22 -0.55 8.28 8.24 2jxwA15 THR 58 HA 0.01 0.37 0.73 -0.75 4.39 4.75 2jxwA15 THR 58 HB 0.06 -0.04 0.08 -0.04 4.32 4.37 2jxwA15 THR 58 HG23 0.13 -0.01 -0.08 -0.04 1.22 1.23 2jxwA15 TYR 59 H -0.27 0.59 0.42 -0.55 8.29 8.48 2jxwA15 TYR 59 HA -0.76 0.19 1.00 -0.75 4.56 4.25 2jxwA15 TYR 59 HB2 -1.25 0.08 0.12 -0.04 3.06 1.96 2jxwA15 TYR 59 HB3 -0.89 0.02 -0.04 -0.04 2.98 2.03 2jxwA15 TYR 59 HD2 -0.17 0.09 -0.28 -0.04 7.15 6.76 2jxwA15 TYR 59 HE2 -0.04 0.01 -0.23 -0.04 6.85 6.54 2jxwA15 TYR 60 H -0.41 0.49 0.30 -0.55 8.29 8.12 2jxwA15 TYR 60 HA 0.01 0.56 1.15 -0.75 4.56 5.52 2jxwA15 TYR 60 HB2 -0.25 -0.04 0.04 -0.04 3.06 2.78 2jxwA15 TYR 60 HB3 0.09 -0.05 -0.00 -0.04 2.98 2.97 2jxwA15 TYR 60 HD2 -0.24 0.19 -0.25 -0.04 7.15 6.80 2jxwA15 TYR 60 HE2 -0.10 -0.06 -0.32 -0.04 6.85 6.33 2jxwA15 TYR 61 H 0.48 0.29 0.38 -0.55 8.29 8.89 2jxwA15 TYR 61 HA 0.37 0.21 1.04 -0.75 4.56 5.43 2jxwA15 TYR 61 HB2 0.19 0.02 -0.08 -0.04 3.06 3.15 2jxwA15 TYR 61 HB3 0.15 0.02 0.04 -0.04 2.98 3.14 2jxwA15 TYR 61 HD2 0.04 -0.03 -0.28 -0.04 7.15 6.84 2jxwA15 TYR 61 HE2 -0.01 -0.01 -0.22 -0.04 6.85 6.57 2jxwA15 ASN 62 H -0.99 0.32 0.24 -0.55 8.53 7.55 2jxwA15 ASN 62 HA -0.98 0.39 1.13 -0.75 4.76 4.54 2jxwA15 ASN 62 HB2 -1.74 0.12 0.09 -0.04 2.88 1.31 2jxwA15 ASN 62 HB3 -0.74 -0.23 0.22 -0.04 2.79 2.00 2jxwA15 ASN 62 HD21 -0.76 0.03 -0.00 -0.04 7.03 6.26 2jxwA15 ASN 62 HD22 -0.55 0.03 -0.01 -0.04 7.74 7.17 2jxwA15 THR 63 H -0.44 0.44 0.20 -0.55 8.28 7.94 2jxwA15 THR 63 HA -0.14 0.15 0.61 -0.75 4.39 4.26 2jxwA15 THR 63 HB -0.03 0.04 0.16 -0.04 4.32 4.44 2jxwA15 THR 63 HG23 0.05 0.02 -0.07 -0.04 1.22 1.18 2jxwA15 GLU 64 H -0.38 -0.08 -0.50 -0.55 8.60 7.09 2jxwA15 GLU 64 HA -0.13 0.24 0.77 -0.75 4.29 4.42 2jxwA15 GLU 64 HB2 -0.24 0.00 0.04 -0.04 2.09 1.86 2jxwA15 GLU 64 HB3 -0.22 -0.12 0.11 -0.04 1.99 1.71 2jxwA15 GLU 64 HG2 -0.10 0.03 -0.15 -0.04 2.34 2.08 2jxwA15 GLU 64 HG3 -0.10 0.05 0.03 -0.04 2.34 2.28 2jxwA15 THR 65 H -0.21 -0.10 0.07 -0.55 8.28 7.49 2jxwA15 THR 65 HA -0.06 0.27 0.88 -0.75 4.39 4.73 2jxwA15 THR 65 HB -0.06 -0.00 -0.03 -0.04 4.32 4.18 2jxwA15 THR 65 HG23 -0.08 -0.01 -0.08 -0.04 1.22 1.00 2jxwA15 GLY 66 H -0.23 -0.15 0.09 -0.55 8.43 7.60 2jxwA15 GLY 66 HA2 -0.05 0.11 0.37 -0.51 4.01 3.93 2jxwA15 GLY 66 HA3 0.06 0.25 0.93 -0.51 4.01 4.73 2jxwA15 GLU 67 H -0.37 0.15 0.25 -0.55 8.60 8.09 2jxwA15 GLU 67 HA 0.14 0.15 0.76 -0.75 4.29 4.59 2jxwA15 GLU 67 HB2 0.02 -0.03 -0.25 -0.04 2.09 1.78 2jxwA15 GLU 67 HB3 0.09 -0.03 0.03 -0.04 1.99 2.04 2jxwA15 GLU 67 HG2 0.13 0.12 0.01 -0.04 2.34 2.56 2jxwA15 GLU 67 HG3 0.09 0.05 0.13 -0.04 2.34 2.57 2jxwA15 SER 68 H 0.22 0.15 0.17 -0.55 8.46 8.46 2jxwA15 SER 68 HA 0.38 0.08 0.85 -0.75 4.49 5.05 2jxwA15 SER 68 HB2 -0.03 0.07 -0.02 -0.04 3.95 3.93 2jxwA15 SER 68 HB3 0.14 0.00 0.08 -0.04 3.93 4.10 2jxwA15 ARG 69 H 0.08 0.90 0.53 -0.55 8.46 9.43 2jxwA15 ARG 69 HA 0.08 0.14 0.93 -0.75 4.34 4.74 2jxwA15 ARG 69 HB2 0.06 0.01 -0.08 -0.04 1.90 1.85 2jxwA15 ARG 69 HB3 -0.21 0.01 0.08 -0.04 1.80 1.65 2jxwA15 ARG 69 HG2 -0.14 -0.02 0.08 -0.04 1.67 1.55 2jxwA15 ARG 69 HG3 0.02 -0.00 0.14 -0.04 1.67 1.78 2jxwA15 ARG 69 HD2 0.03 0.01 -0.07 -0.04 3.22 3.15 2jxwA15 ARG 69 HD3 -0.56 0.02 -0.03 -0.04 3.22 2.60 2jxwA15 TRP 70 H 0.13 0.16 0.15 -0.55 7.97 7.87 2jxwA15 TRP 70 HA -0.15 0.22 0.95 -0.75 4.62 4.88 2jxwA15 TRP 70 HB2 -0.06 -0.01 0.08 -0.04 3.23 3.20 2jxwA15 TRP 70 HB3 -0.10 0.03 0.21 -0.04 3.23 3.34 2jxwA15 TRP 70 HD1 -0.02 0.00 -0.16 -0.04 7.22 7.00 2jxwA15 TRP 70 HE1 -0.04 -0.01 -0.11 -0.04 10.20 10.00 2jxwA15 TRP 70 HE3 -0.10 0.03 0.00 -0.04 7.59 7.49 2jxwA15 TRP 70 HZ2 -0.13 -0.02 -0.06 -0.04 7.44 7.19 2jxwA15 TRP 70 HZ3 -0.01 0.04 -0.09 -0.04 7.13 7.02 2jxwA15 TRP 70 HH2 -0.09 -0.03 -0.07 -0.04 7.19 6.96 2jxwA15 GLU 71 H -0.08 0.15 0.02 -0.55 8.60 8.15 2jxwA15 GLU 71 HA 0.02 0.18 0.67 -0.75 4.29 4.41 2jxwA15 GLU 71 HB2 0.03 -0.11 -0.14 -0.04 2.09 1.82 2jxwA15 GLU 71 HB3 -0.00 0.06 -0.14 -0.04 1.99 1.87 2jxwA15 GLU 71 HG2 0.02 -0.01 0.08 -0.04 2.34 2.40 2jxwA15 GLU 71 HG3 0.05 0.20 0.12 -0.04 2.34 2.66 2jxwA15 LYS 72 H 0.05 0.15 0.09 -0.55 8.42 8.16 2jxwA15 LYS 72 HA 0.08 0.15 0.65 -0.75 4.32 4.44 2jxwA15 LYS 72 HB2 0.11 -0.02 0.08 -0.04 1.87 2.00 2jxwA15 LYS 72 HB3 0.02 -0.02 0.15 -0.04 1.79 1.90 2jxwA15 LYS 72 HG2 -0.04 0.02 -0.09 -0.04 1.46 1.30 2jxwA15 LYS 72 HG3 -0.12 0.06 -0.00 -0.04 1.46 1.36 2jxwA15 LYS 72 HD2 -0.08 -0.01 -0.02 -0.04 1.69 1.54 2jxwA15 LYS 72 HD3 0.04 -0.03 -0.00 -0.04 1.68 1.65 2jxwA15 LYS 72 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 2jxwA15 LYS 72 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2jxwA15 PRO 73 HA -0.11 0.03 0.38 -0.51 4.44 4.23 2jxwA15 PRO 73 HB2 -0.14 -0.01 -0.07 -0.04 2.28 2.02 2jxwA15 PRO 73 HB3 -0.30 0.01 0.04 -0.04 2.02 1.73 2jxwA15 PRO 73 HG2 -0.50 0.01 0.08 -0.04 2.03 1.58 2jxwA15 PRO 73 HG3 -1.43 0.01 0.04 -0.04 2.03 0.61 2jxwA15 PRO 73 HD2 -0.38 0.05 0.26 -0.04 3.68 3.56 2jxwA15 PRO 73 HD3 -0.40 0.37 0.28 -0.04 3.65 3.86 2jxwA15 ASP 74 H -0.03 0.14 0.04 -0.55 8.40 8.00 2jxwA15 ASP 74 HA -0.02 0.01 0.48 -0.75 4.63 4.35 2jxwA15 ASP 74 HB2 -0.03 0.09 -0.44 -0.04 2.71 2.29 2jxwA15 ASP 74 HB3 -0.01 -0.02 0.05 -0.04 2.70 2.67 2jxwA15 ASP 75 H 0.01 0.12 0.01 -0.55 8.40 7.99 2jxwA15 ASP 75 HA 0.01 0.16 0.38 -0.75 4.63 4.43 2jxwA15 ASP 75 HB2 0.03 -0.01 0.04 -0.04 2.71 2.73 2jxwA15 ASP 75 HB3 0.02 0.03 0.08 -0.04 2.70 2.78