============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 41 0.840 -6.357 -4.440 1.631 -99.200 -91.000 PHE 49 1.000 -3.154 -6.244 -2.757 -99.200 -91.000 HIS 83 0.900 4.225 -5.475 6.963 -99.200 -91.000 HIS 84 0.900 12.289 -8.777 5.865 -99.200 -91.000 TRP 102 1.040 -1.499 -4.840 -11.296 -99.200 -91.000 TRP6 102 1.020 -2.888 -6.674 -10.824 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5qA12 GLY 1 HA2 -0.00 -0.05 0.16 -0.51 4.01 3.61 1x5qA12 GLY 1 HA3 -0.00 -0.05 0.12 -0.51 4.01 3.57 1x5qA12 SER 2 H 0.00 0.13 -0.03 -0.55 8.46 8.02 1x5qA12 SER 2 HA 0.00 0.12 0.64 -0.75 4.49 4.49 1x5qA12 SER 2 HB2 0.00 0.10 -0.24 -0.04 3.95 3.77 1x5qA12 SER 2 HB3 0.00 -0.05 0.10 -0.04 3.93 3.94 1x5qA12 SER 3 H 0.00 0.37 0.15 -0.55 8.46 8.43 1x5qA12 SER 3 HA 0.00 0.06 0.34 -0.75 4.49 4.14 1x5qA12 SER 3 HB2 0.00 -0.07 -0.37 -0.04 3.95 3.47 1x5qA12 SER 3 HB3 0.00 -0.03 -0.02 -0.04 3.93 3.84 1x5qA12 GLY 4 H 0.00 0.10 0.04 -0.55 8.43 8.02 1x5qA12 GLY 4 HA2 0.00 0.02 0.31 -0.51 4.01 3.82 1x5qA12 GLY 4 HA3 0.00 0.20 0.80 -0.51 4.01 4.50 1x5qA12 SER 5 H 0.00 0.21 0.15 -0.55 8.46 8.27 1x5qA12 SER 5 HA 0.00 0.20 1.00 -0.75 4.49 4.94 1x5qA12 SER 5 HB2 0.00 -0.06 -0.08 -0.04 3.95 3.77 1x5qA12 SER 5 HB3 0.00 0.03 0.05 -0.04 3.93 3.97 1x5qA12 SER 6 H 0.00 0.12 0.13 -0.55 8.46 8.16 1x5qA12 SER 6 HA 0.00 -0.03 0.35 -0.75 4.49 4.05 1x5qA12 SER 6 HB2 0.00 -0.03 0.16 -0.04 3.95 4.04 1x5qA12 SER 6 HB3 0.00 0.07 0.05 -0.04 3.93 4.01 1x5qA12 GLY 7 H 0.00 0.01 0.12 -0.55 8.43 8.01 1x5qA12 GLY 7 HA2 0.00 0.21 0.77 -0.51 4.01 4.48 1x5qA12 GLY 7 HA3 0.00 -0.05 0.40 -0.51 4.01 3.86 1x5qA12 GLU 8 H 0.00 0.19 0.09 -0.55 8.60 8.34 1x5qA12 GLU 8 HA 0.00 0.14 0.65 -0.75 4.29 4.34 1x5qA12 GLU 8 HB2 0.00 -0.07 -0.20 -0.04 2.09 1.79 1x5qA12 GLU 8 HB3 0.00 0.03 -0.00 -0.04 1.99 1.98 1x5qA12 GLU 8 HG2 0.01 0.02 0.11 -0.04 2.34 2.43 1x5qA12 GLU 8 HG3 0.00 0.13 0.10 -0.04 2.34 2.53 1x5qA12 PRO 9 HA 0.00 0.09 0.56 -0.51 4.44 4.58 1x5qA12 PRO 9 HB2 0.01 0.05 -0.04 -0.04 2.28 2.26 1x5qA12 PRO 9 HB3 0.00 0.01 0.08 -0.04 2.02 2.08 1x5qA12 PRO 9 HG2 0.01 0.04 0.02 -0.04 2.03 2.06 1x5qA12 PRO 9 HG3 0.00 0.03 0.03 -0.04 2.03 2.06 1x5qA12 PRO 9 HD2 0.01 0.13 0.19 -0.04 3.68 3.96 1x5qA12 PRO 9 HD3 0.00 0.11 0.09 -0.04 3.65 3.81 1x5qA12 ALA 10 H 0.01 0.20 0.20 -0.55 8.40 8.26 1x5qA12 ALA 10 HA 0.01 0.16 0.88 -0.75 4.34 4.64 1x5qA12 ALA 10 HB3 0.01 0.04 0.01 -0.04 1.41 1.43 1x5qA12 ARG 11 H 0.02 0.12 0.12 -0.55 8.46 8.17 1x5qA12 ARG 11 HA 0.02 0.08 0.54 -0.75 4.34 4.22 1x5qA12 ARG 11 HB2 0.03 -0.00 0.06 -0.04 1.90 1.95 1x5qA12 ARG 11 HB3 0.03 0.08 -0.01 -0.04 1.80 1.87 1x5qA12 ARG 11 HG2 0.02 -0.02 -0.05 -0.04 1.67 1.58 1x5qA12 ARG 11 HG3 0.02 0.01 0.01 -0.04 1.67 1.68 1x5qA12 ARG 11 HD2 0.03 0.02 -0.00 -0.04 3.22 3.24 1x5qA12 ARG 11 HD3 0.02 -0.00 0.02 -0.04 3.22 3.22 1x5qA12 ILE 12 H 0.02 0.13 0.18 -0.55 8.25 8.03 1x5qA12 ILE 12 HA -0.00 0.19 0.85 -0.75 4.18 4.47 1x5qA12 ILE 12 HB -0.00 -0.02 0.11 -0.04 1.89 1.94 1x5qA12 ILE 12 HG12 -0.01 0.00 -0.06 -0.04 1.49 1.38 1x5qA12 ILE 12 HG13 0.00 0.06 -0.25 -0.04 1.21 0.98 1x5qA12 ILE 12 HG23 -0.03 -0.02 -0.08 -0.04 0.93 0.75 1x5qA12 ILE 12 HD13 -0.00 0.00 0.01 -0.04 0.88 0.85 1x5qA12 GLU 13 H -0.03 0.26 0.08 -0.55 8.60 8.36 1x5qA12 GLU 13 HA -0.02 -0.02 0.42 -0.75 4.29 3.91 1x5qA12 GLU 13 HB2 0.26 -0.03 0.06 -0.04 2.09 2.34 1x5qA12 GLU 13 HB3 0.11 0.15 -0.22 -0.04 1.99 1.99 1x5qA12 GLU 13 HG2 0.10 -0.05 -0.16 -0.04 2.34 2.18 1x5qA12 GLU 13 HG3 0.23 0.29 -0.18 -0.04 2.34 2.64 1x5qA12 GLU 14 H -0.48 0.08 0.06 -0.55 8.60 7.71 1x5qA12 GLU 14 HA -0.62 -0.09 0.09 -0.75 4.29 2.92 1x5qA12 GLU 14 HB2 -3.63 0.01 -0.02 -0.04 2.09 -1.59 1x5qA12 GLU 14 HB3 -3.02 0.08 -0.25 -0.04 1.99 -1.24 1x5qA12 GLU 14 HG2 -0.69 0.11 -0.09 -0.04 2.34 1.62 1x5qA12 GLU 14 HG3 -0.57 -0.13 0.03 -0.04 2.34 1.63 1x5qA12 GLU 15 H -0.58 0.60 -0.04 -0.55 8.60 8.04 1x5qA12 GLU 15 HA 0.23 0.22 1.00 -0.75 4.29 4.99 1x5qA12 GLU 15 HB2 0.02 0.02 0.15 -0.04 2.09 2.25 1x5qA12 GLU 15 HB3 -0.01 0.05 0.08 -0.04 1.99 2.07 1x5qA12 GLU 15 HG2 -0.18 -0.24 0.33 -0.04 2.34 2.20 1x5qA12 GLU 15 HG3 -0.11 0.10 0.05 -0.04 2.34 2.33 1x5qA12 GLU 16 H 0.20 0.13 0.18 -0.55 8.60 8.57 1x5qA12 GLU 16 HA 0.36 0.15 0.77 -0.75 4.29 4.81 1x5qA12 GLU 16 HB2 0.12 -0.02 0.14 -0.04 2.09 2.29 1x5qA12 GLU 16 HB3 0.09 0.02 -0.05 -0.04 1.99 2.01 1x5qA12 GLU 16 HG2 0.06 0.01 -0.06 -0.04 2.34 2.30 1x5qA12 GLU 16 HG3 0.30 -0.01 -0.14 -0.04 2.34 2.45 1x5qA12 LEU 17 H 0.09 0.67 0.38 -0.55 8.37 8.95 1x5qA12 LEU 17 HA 0.02 0.15 0.87 -0.75 4.35 4.63 1x5qA12 LEU 17 HB2 -0.01 -0.03 -0.03 -0.04 1.64 1.52 1x5qA12 LEU 17 HB3 -0.01 0.01 0.09 -0.04 1.64 1.69 1x5qA12 LEU 17 HG -0.01 -0.02 -0.52 -0.04 1.64 1.05 1x5qA12 LEU 17 HD13 -0.07 0.00 -0.17 -0.04 0.93 0.65 1x5qA12 LEU 17 HD23 -0.02 0.05 -0.16 -0.04 0.89 0.72 1x5qA12 THR 18 H 0.00 0.26 0.20 -0.55 8.28 8.20 1x5qA12 THR 18 HA 0.00 0.15 1.00 -0.75 4.39 4.79 1x5qA12 THR 18 HB 0.00 0.03 0.03 -0.04 4.32 4.33 1x5qA12 THR 18 HG23 -0.00 -0.01 -0.14 -0.04 1.22 1.03 1x5qA12 LEU 19 H -0.01 0.36 0.28 -0.55 8.37 8.46 1x5qA12 LEU 19 HA -0.01 0.25 0.89 -0.75 4.35 4.73 1x5qA12 LEU 19 HB2 -0.01 -0.01 0.00 -0.04 1.64 1.57 1x5qA12 LEU 19 HB3 -0.01 0.01 -0.05 -0.04 1.64 1.55 1x5qA12 LEU 19 HG -0.01 -0.09 -0.52 -0.04 1.64 0.98 1x5qA12 LEU 19 HD13 -0.02 -0.02 -0.30 -0.04 0.93 0.55 1x5qA12 LEU 19 HD23 -0.01 0.05 -0.05 -0.04 0.89 0.83 1x5qA12 THR 20 H -0.01 0.34 0.19 -0.55 8.28 8.26 1x5qA12 THR 20 HA -0.01 0.33 0.92 -0.75 4.39 4.87 1x5qA12 THR 20 HB -0.01 0.03 0.01 -0.04 4.32 4.31 1x5qA12 THR 20 HG23 -0.00 0.00 -0.17 -0.04 1.22 1.01 1x5qA12 ILE 21 H -0.01 0.54 0.31 -0.55 8.25 8.54 1x5qA12 ILE 21 HA -0.01 0.22 0.98 -0.75 4.18 4.62 1x5qA12 ILE 21 HB -0.01 0.05 0.00 -0.04 1.89 1.89 1x5qA12 ILE 21 HG12 -0.01 -0.02 -0.10 -0.04 1.49 1.32 1x5qA12 ILE 21 HG13 -0.01 -0.07 -0.61 -0.04 1.21 0.48 1x5qA12 ILE 21 HG23 -0.01 0.03 -0.20 -0.04 0.93 0.72 1x5qA12 ILE 21 HD13 -0.01 -0.01 -0.14 -0.04 0.88 0.67 1x5qA12 LEU 22 H -0.00 0.17 0.14 -0.55 8.37 8.13 1x5qA12 LEU 22 HA -0.00 0.16 0.77 -0.75 4.35 4.52 1x5qA12 LEU 22 HB2 -0.00 -0.01 0.12 -0.04 1.64 1.71 1x5qA12 LEU 22 HB3 -0.00 0.03 -0.10 -0.04 1.64 1.53 1x5qA12 LEU 22 HG -0.00 0.03 -0.06 -0.04 1.64 1.57 1x5qA12 LEU 22 HD13 -0.00 -0.00 -0.08 -0.04 0.93 0.80 1x5qA12 LEU 22 HD23 -0.00 0.02 -0.41 -0.04 0.89 0.46 1x5qA12 ARG 23 H -0.00 0.36 0.21 -0.55 8.46 8.48 1x5qA12 ARG 23 HA -0.00 0.16 0.54 -0.75 4.34 4.28 1x5qA12 ARG 23 HB2 -0.00 0.43 0.18 -0.04 1.90 2.47 1x5qA12 ARG 23 HB3 -0.00 -0.20 0.02 -0.04 1.80 1.58 1x5qA12 ARG 23 HG2 -0.00 0.03 -0.15 -0.04 1.67 1.51 1x5qA12 ARG 23 HG3 -0.00 -0.08 -0.11 -0.04 1.67 1.44 1x5qA12 ARG 23 HD2 -0.00 0.06 -0.07 -0.04 3.22 3.17 1x5qA12 ARG 23 HD3 -0.00 -0.22 -0.19 -0.04 3.22 2.76 1x5qA12 GLN 24 H -0.00 0.37 0.09 -0.55 8.47 8.38 1x5qA12 GLN 24 HA -0.00 0.11 0.96 -0.75 4.36 4.67 1x5qA12 GLN 24 HB2 -0.00 0.05 0.04 -0.04 2.15 2.19 1x5qA12 GLN 24 HB3 0.00 0.00 -0.04 -0.04 2.02 1.94 1x5qA12 GLN 24 HG2 -0.00 0.08 -0.29 -0.04 2.40 2.15 1x5qA12 GLN 24 HG3 -0.00 -0.02 -0.14 -0.04 2.39 2.19 1x5qA12 GLN 24 HE21 -0.00 0.03 0.11 -0.04 6.97 7.07 1x5qA12 GLN 24 HE22 -0.00 -0.03 0.02 -0.04 7.69 7.64 1x5qA12 THR 25 H 0.00 0.12 0.04 -0.55 8.28 7.89 1x5qA12 THR 25 HA 0.00 -0.04 0.39 -0.75 4.39 3.99 1x5qA12 THR 25 HB 0.00 -0.00 0.07 -0.04 4.32 4.35 1x5qA12 THR 25 HG23 0.00 -0.01 -0.00 -0.04 1.22 1.17 1x5qA12 GLY 26 H 0.00 0.12 0.04 -0.55 8.43 8.05 1x5qA12 GLY 26 HA2 0.00 -0.02 0.28 -0.51 4.01 3.76 1x5qA12 GLY 26 HA3 0.00 0.17 0.90 -0.51 4.01 4.57 1x5qA12 GLY 27 H 0.00 0.14 0.02 -0.55 8.43 8.04 1x5qA12 GLY 27 HA2 -0.00 0.26 0.77 -0.51 4.01 4.53 1x5qA12 GLY 27 HA3 -0.00 -0.05 0.35 -0.51 4.01 3.80 1x5qA12 LEU 28 H -0.00 0.12 0.13 -0.55 8.37 8.06 1x5qA12 LEU 28 HA -0.00 0.26 0.91 -0.75 4.35 4.76 1x5qA12 LEU 28 HB2 -0.01 0.01 0.01 -0.04 1.64 1.61 1x5qA12 LEU 28 HB3 -0.01 -0.17 0.09 -0.04 1.64 1.51 1x5qA12 LEU 28 HG -0.01 0.04 -0.20 -0.04 1.64 1.43 1x5qA12 LEU 28 HD13 -0.01 0.01 -0.12 -0.04 0.93 0.77 1x5qA12 LEU 28 HD23 -0.01 0.03 -0.22 -0.04 0.89 0.66 1x5qA12 GLY 29 H -0.00 0.05 0.08 -0.55 8.43 8.02 1x5qA12 GLY 29 HA2 0.00 0.29 0.87 -0.51 4.01 4.67 1x5qA12 GLY 29 HA3 0.00 -0.00 0.44 -0.51 4.01 3.94 1x5qA12 ILE 30 H 0.00 0.34 -0.00 -0.55 8.25 8.03 1x5qA12 ILE 30 HA 0.01 0.14 0.83 -0.75 4.18 4.40 1x5qA12 ILE 30 HB -0.01 0.09 0.08 -0.04 1.89 2.01 1x5qA12 ILE 30 HG12 -0.01 -0.08 -0.13 -0.04 1.49 1.23 1x5qA12 ILE 30 HG13 -0.01 -0.02 -0.05 -0.04 1.21 1.09 1x5qA12 ILE 30 HG23 -0.01 0.02 -0.11 -0.04 0.93 0.80 1x5qA12 ILE 30 HD13 -0.02 0.03 -0.18 -0.04 0.88 0.67 1x5qA12 SER 31 H 0.01 0.62 0.39 -0.55 8.46 8.94 1x5qA12 SER 31 HA 0.03 0.25 1.06 -0.75 4.49 5.08 1x5qA12 SER 31 HB2 0.04 -0.15 0.13 -0.04 3.95 3.93 1x5qA12 SER 31 HB3 0.06 0.15 0.02 -0.04 3.93 4.11 1x5qA12 ILE 32 H 0.06 0.21 0.20 -0.55 8.25 8.16 1x5qA12 ILE 32 HA 0.03 0.33 1.02 -0.75 4.18 4.80 1x5qA12 ILE 32 HB 0.00 -0.02 0.00 -0.04 1.89 1.84 1x5qA12 ILE 32 HG12 -0.04 -0.01 0.00 -0.04 1.49 1.40 1x5qA12 ILE 32 HG13 0.05 0.02 -0.20 -0.04 1.21 1.04 1x5qA12 ILE 32 HG23 -0.03 0.02 -0.26 -0.04 0.93 0.61 1x5qA12 ILE 32 HD13 -0.38 0.00 -0.12 -0.04 0.88 0.33 1x5qA12 ALA 33 H 0.13 0.32 0.26 -0.55 8.40 8.57 1x5qA12 ALA 33 HA 0.24 0.02 0.52 -0.75 4.34 4.36 1x5qA12 ALA 33 HB3 0.20 0.05 -0.08 -0.04 1.41 1.54 1x5qA12 GLY 34 H 0.09 0.17 0.07 -0.55 8.43 8.21 1x5qA12 GLY 34 HA2 0.06 0.28 0.24 -0.51 4.01 4.07 1x5qA12 GLY 34 HA3 0.12 0.40 1.07 -0.51 4.01 5.08 1x5qA12 GLY 35 H 0.12 0.32 -0.35 -0.55 8.43 7.98 1x5qA12 GLY 35 HA2 0.06 0.07 0.10 -0.51 4.01 3.72 1x5qA12 GLY 35 HA3 0.12 -0.18 0.40 -0.51 4.01 3.84 1x5qA12 LYS 36 H 0.03 -0.10 0.27 -0.55 8.42 8.07 1x5qA12 LYS 36 HA 0.01 0.23 0.84 -0.75 4.32 4.65 1x5qA12 LYS 36 HB2 -0.00 0.25 -0.39 -0.04 1.87 1.68 1x5qA12 LYS 36 HB3 -0.02 -0.24 -0.16 -0.04 1.79 1.33 1x5qA12 LYS 36 HG2 0.01 -0.09 -0.13 -0.04 1.46 1.21 1x5qA12 LYS 36 HG3 0.01 -0.03 -0.04 -0.04 1.46 1.36 1x5qA12 LYS 36 HD2 0.01 -0.03 0.00 -0.04 1.69 1.62 1x5qA12 LYS 36 HD3 0.00 0.11 0.01 -0.04 1.68 1.77 1x5qA12 LYS 36 HE2 -0.01 0.29 0.03 -0.04 2.99 3.27 1x5qA12 LYS 36 HE3 0.01 -0.15 -0.03 -0.04 2.99 2.78 1x5qA12 GLY 37 H 0.01 0.22 0.03 -0.55 8.43 8.14 1x5qA12 GLY 37 HA2 0.01 0.01 0.38 -0.51 4.01 3.90 1x5qA12 GLY 37 HA3 0.01 0.07 0.63 -0.51 4.01 4.21 1x5qA12 SER 38 H 0.00 0.25 -0.43 -0.55 8.46 7.74 1x5qA12 SER 38 HA -0.02 0.02 0.34 -0.75 4.49 4.07 1x5qA12 SER 38 HB2 -0.04 -0.00 0.11 -0.04 3.95 3.98 1x5qA12 SER 38 HB3 -0.04 0.15 -0.00 -0.04 3.93 4.00 1x5qA12 THR 39 H -0.02 0.03 0.12 -0.55 8.28 7.85 1x5qA12 THR 39 HA -0.02 0.14 0.46 -0.75 4.39 4.22 1x5qA12 THR 39 HB -0.02 -0.07 0.08 -0.04 4.32 4.26 1x5qA12 THR 39 HG23 -0.04 0.06 -0.09 -0.04 1.22 1.12 1x5qA12 PRO 40 HA -0.03 0.07 0.55 -0.51 4.44 4.52 1x5qA12 PRO 40 HB2 -0.11 0.21 -0.02 -0.04 2.28 2.33 1x5qA12 PRO 40 HB3 -0.06 0.11 -0.08 -0.04 2.02 1.95 1x5qA12 PRO 40 HG2 -0.05 0.02 -0.08 -0.04 2.03 1.87 1x5qA12 PRO 40 HG3 -0.03 -0.07 -0.01 -0.04 2.03 1.88 1x5qA12 PRO 40 HD2 -0.04 0.05 0.12 -0.04 3.68 3.78 1x5qA12 PRO 40 HD3 -0.02 0.17 0.15 -0.04 3.65 3.91 1x5qA12 TYR 41 H -0.04 0.21 0.17 -0.55 8.29 8.09 1x5qA12 TYR 41 HA -0.07 0.04 0.33 -0.75 4.56 4.10 1x5qA12 TYR 41 HB2 -0.02 0.04 0.05 -0.04 3.06 3.08 1x5qA12 TYR 41 HB3 -0.45 0.01 0.13 -0.04 2.98 2.62 1x5qA12 TYR 41 HD2 -0.04 -0.02 -0.15 -0.04 7.15 6.90 1x5qA12 TYR 41 HE2 0.10 -0.02 0.02 -0.04 6.85 6.91 1x5qA12 LYS 42 H -0.26 0.20 -0.19 -0.55 8.42 7.61 1x5qA12 LYS 42 HA -0.15 0.05 0.48 -0.75 4.32 3.95 1x5qA12 LYS 42 HB2 -0.03 -0.04 0.05 -0.04 1.87 1.80 1x5qA12 LYS 42 HB3 -0.15 0.16 -0.17 -0.04 1.79 1.59 1x5qA12 LYS 42 HG2 -0.37 -0.07 -0.01 -0.04 1.46 0.97 1x5qA12 LYS 42 HG3 0.01 -0.02 -0.10 -0.04 1.46 1.31 1x5qA12 LYS 42 HD2 0.45 0.02 -0.06 -0.04 1.69 2.06 1x5qA12 LYS 42 HD3 0.71 0.08 -0.01 -0.04 1.68 2.41 1x5qA12 LYS 42 HE2 0.24 -0.04 -0.05 -0.04 2.99 3.10 1x5qA12 LYS 42 HE3 0.15 -0.01 -0.03 -0.04 2.99 3.06 1x5qA12 GLY 43 H -0.06 0.10 0.06 -0.55 8.43 7.98 1x5qA12 GLY 43 HA2 -0.02 0.01 0.35 -0.51 4.01 3.84 1x5qA12 GLY 43 HA3 -0.01 0.10 0.32 -0.51 4.01 3.91 1x5qA12 ASP 44 H -0.00 0.12 0.08 -0.55 8.40 8.05 1x5qA12 ASP 44 HA -0.02 0.11 0.44 -0.75 4.63 4.40 1x5qA12 ASP 44 HB2 0.00 -0.01 0.22 -0.04 2.71 2.88 1x5qA12 ASP 44 HB3 -0.00 0.02 0.19 -0.04 2.70 2.86 1x5qA12 ASP 45 H -0.05 0.64 0.11 -0.55 8.40 8.56 1x5qA12 ASP 45 HA 0.01 0.14 0.85 -0.75 4.63 4.88 1x5qA12 ASP 45 HB2 -0.02 0.19 0.03 -0.04 2.71 2.87 1x5qA12 ASP 45 HB3 0.10 -0.08 0.01 -0.04 2.70 2.69 1x5qA12 GLU 46 H 0.01 0.17 0.03 -0.55 8.60 8.26 1x5qA12 GLU 46 HA 0.01 0.11 0.48 -0.75 4.29 4.14 1x5qA12 GLU 46 HB2 0.01 -0.06 0.22 -0.04 2.09 2.22 1x5qA12 GLU 46 HB3 0.02 0.24 0.30 -0.04 1.99 2.51 1x5qA12 GLU 46 HG2 0.00 -0.08 -0.04 -0.04 2.34 2.18 1x5qA12 GLU 46 HG3 0.00 -0.04 0.04 -0.04 2.34 2.30 1x5qA12 GLY 47 H 0.08 0.66 -0.14 -0.55 8.43 8.48 1x5qA12 GLY 47 HA2 0.11 0.07 0.92 -0.51 4.01 4.60 1x5qA12 GLY 47 HA3 0.31 0.06 0.27 -0.51 4.01 4.14 1x5qA12 ILE 48 H 0.13 0.30 0.21 -0.55 8.25 8.34 1x5qA12 ILE 48 HA 0.18 0.12 0.89 -0.75 4.18 4.62 1x5qA12 ILE 48 HB 0.02 0.12 0.16 -0.04 1.89 2.15 1x5qA12 ILE 48 HG12 0.05 -0.01 -0.11 -0.04 1.49 1.37 1x5qA12 ILE 48 HG13 -0.02 0.01 -0.09 -0.04 1.21 1.07 1x5qA12 ILE 48 HG23 -0.01 -0.04 -0.13 -0.04 0.93 0.71 1x5qA12 ILE 48 HD13 0.05 -0.03 -0.23 -0.04 0.88 0.63 1x5qA12 PHE 49 H 0.28 0.61 0.42 -0.55 8.34 9.10 1x5qA12 PHE 49 HA -0.11 0.34 1.20 -0.75 4.62 5.29 1x5qA12 PHE 49 HB2 -0.21 0.00 0.14 -0.04 3.15 3.04 1x5qA12 PHE 49 HB3 -0.79 0.06 -0.04 -0.04 3.06 2.25 1x5qA12 PHE 49 HD2 0.01 -0.06 -0.42 -0.04 7.28 6.76 1x5qA12 PHE 49 HE2 0.12 -0.06 -0.04 -0.04 7.38 7.36 1x5qA12 PHE 49 HZ 0.20 -0.03 -0.01 -0.04 7.32 7.43 1x5qA12 ILE 50 H -0.19 0.60 0.18 -0.55 8.25 8.29 1x5qA12 ILE 50 HA -0.06 0.21 0.66 -0.75 4.18 4.24 1x5qA12 ILE 50 HB -0.10 -0.24 0.21 -0.04 1.89 1.72 1x5qA12 ILE 50 HG12 -0.11 0.22 0.08 -0.04 1.49 1.63 1x5qA12 ILE 50 HG13 -0.06 -0.03 -0.07 -0.04 1.21 1.01 1x5qA12 ILE 50 HG23 -0.03 -0.03 -0.24 -0.04 0.93 0.59 1x5qA12 ILE 50 HD13 -0.05 0.01 -0.13 -0.04 0.88 0.67 1x5qA12 SER 51 H -0.00 0.92 0.28 -0.55 8.46 9.12 1x5qA12 SER 51 HA 0.16 0.20 0.71 -0.75 4.49 4.81 1x5qA12 SER 51 HB2 0.16 0.05 -0.21 -0.04 3.95 3.91 1x5qA12 SER 51 HB3 0.08 -0.11 -0.32 -0.04 3.93 3.55 1x5qA12 ARG 52 H 0.03 0.17 0.26 -0.55 8.46 8.36 1x5qA12 ARG 52 HA 0.04 0.21 0.60 -0.75 4.34 4.44 1x5qA12 ARG 52 HB2 0.05 0.10 -0.28 -0.04 1.90 1.72 1x5qA12 ARG 52 HB3 0.03 -0.07 -0.12 -0.04 1.80 1.61 1x5qA12 ARG 52 HG2 0.03 0.02 -0.08 -0.04 1.67 1.60 1x5qA12 ARG 52 HG3 0.03 -0.08 -0.11 -0.04 1.67 1.47 1x5qA12 ARG 52 HD2 0.04 -0.04 0.13 -0.04 3.22 3.31 1x5qA12 ARG 52 HD3 0.05 0.15 0.10 -0.04 3.22 3.48 1x5qA12 VAL 53 H 0.02 0.28 0.05 -0.55 8.24 8.04 1x5qA12 VAL 53 HA 0.00 0.14 1.01 -0.75 4.13 4.53 1x5qA12 VAL 53 HB 0.01 -0.02 0.05 -0.04 2.12 2.12 1x5qA12 VAL 53 HG13 0.00 0.07 -0.22 -0.04 0.97 0.78 1x5qA12 VAL 53 HG23 -0.01 0.01 -0.38 -0.04 0.95 0.52 1x5qA12 SER 54 H 0.01 0.59 0.18 -0.55 8.46 8.70 1x5qA12 SER 54 HA 0.01 -0.02 0.32 -0.75 4.49 4.04 1x5qA12 SER 54 HB2 0.00 -0.00 0.28 -0.04 3.95 4.19 1x5qA12 SER 54 HB3 0.01 0.02 -0.13 -0.04 3.93 3.78 1x5qA12 GLU 55 H 0.01 0.09 0.25 -0.55 8.60 8.41 1x5qA12 GLU 55 HA 0.01 0.11 0.41 -0.75 4.29 4.06 1x5qA12 GLU 55 HB2 0.01 -0.05 0.21 -0.04 2.09 2.22 1x5qA12 GLU 55 HB3 0.01 0.03 0.03 -0.04 1.99 2.02 1x5qA12 GLU 55 HG2 0.01 0.04 0.13 -0.04 2.34 2.47 1x5qA12 GLU 55 HG3 0.01 -0.01 0.10 -0.04 2.34 2.40 1x5qA12 GLU 56 H 0.00 0.04 -0.22 -0.55 8.60 7.88 1x5qA12 GLU 56 HA 0.00 0.27 0.95 -0.75 4.29 4.76 1x5qA12 GLU 56 HB2 0.00 -0.07 0.09 -0.04 2.09 2.08 1x5qA12 GLU 56 HB3 0.00 0.01 0.22 -0.04 1.99 2.18 1x5qA12 GLU 56 HG2 0.00 0.06 0.04 -0.04 2.34 2.41 1x5qA12 GLU 56 HG3 0.00 0.00 -0.04 -0.04 2.34 2.26 1x5qA12 GLY 57 H 0.00 0.37 -0.18 -0.55 8.43 8.07 1x5qA12 GLY 57 HA2 0.00 0.26 0.84 -0.51 4.01 4.61 1x5qA12 GLY 57 HA3 0.00 -0.06 0.34 -0.51 4.01 3.78 1x5qA12 PRO 58 HA -0.00 0.18 0.60 -0.51 4.44 4.72 1x5qA12 PRO 58 HB2 -0.00 -0.01 0.08 -0.04 2.28 2.31 1x5qA12 PRO 58 HB3 -0.00 0.18 0.20 -0.04 2.02 2.36 1x5qA12 PRO 58 HG2 -0.00 -0.18 0.18 -0.04 2.03 1.99 1x5qA12 PRO 58 HG3 -0.00 0.27 0.11 -0.04 2.03 2.37 1x5qA12 PRO 58 HD2 0.00 -0.09 0.25 -0.04 3.68 3.80 1x5qA12 PRO 58 HD3 0.00 0.26 0.20 -0.04 3.65 4.07 1x5qA12 ALA 59 H -0.00 0.08 0.01 -0.55 8.40 7.94 1x5qA12 ALA 59 HA -0.01 0.13 0.43 -0.75 4.34 4.13 1x5qA12 ALA 59 HB3 -0.01 -0.02 -0.01 -0.04 1.41 1.34 1x5qA12 ALA 60 H -0.00 0.13 -0.16 -0.55 8.40 7.82 1x5qA12 ALA 60 HA -0.00 0.07 0.30 -0.75 4.34 3.95 1x5qA12 ALA 60 HB3 -0.00 0.08 0.08 -0.04 1.41 1.53 1x5qA12 ARG 61 H -0.00 0.12 -0.67 -0.55 8.46 7.35 1x5qA12 ARG 61 HA -0.00 0.05 0.41 -0.75 4.34 4.03 1x5qA12 ARG 61 HB2 -0.00 0.18 0.20 -0.04 1.90 2.24 1x5qA12 ARG 61 HB3 -0.00 -0.04 0.05 -0.04 1.80 1.76 1x5qA12 ARG 61 HG2 -0.00 -0.04 0.04 -0.04 1.67 1.63 1x5qA12 ARG 61 HG3 -0.00 0.25 0.17 -0.04 1.67 2.04 1x5qA12 ARG 61 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.15 1x5qA12 ARG 61 HD3 -0.00 -0.02 0.03 -0.04 3.22 3.19 1x5qA12 ALA 62 H -0.01 0.29 0.11 -0.55 8.40 8.25 1x5qA12 ALA 62 HA -0.01 0.04 0.49 -0.75 4.34 4.11 1x5qA12 ALA 62 HB3 -0.01 -0.09 0.12 -0.04 1.41 1.38 1x5qA12 GLY 63 H -0.01 0.29 -0.39 -0.55 8.43 7.78 1x5qA12 GLY 63 HA2 -0.01 0.12 0.23 -0.51 4.01 3.85 1x5qA12 GLY 63 HA3 -0.01 0.13 0.85 -0.51 4.01 4.47 1x5qA12 VAL 64 H -0.01 0.11 -0.09 -0.55 8.24 7.70 1x5qA12 VAL 64 HA -0.02 0.13 0.48 -0.75 4.13 3.97 1x5qA12 VAL 64 HB -0.02 0.02 -0.10 -0.04 2.12 1.99 1x5qA12 VAL 64 HG13 -0.01 -0.05 -0.33 -0.04 0.97 0.53 1x5qA12 VAL 64 HG23 -0.03 -0.01 -0.12 -0.04 0.95 0.75 1x5qA12 ARG 65 H -0.03 0.18 0.08 -0.55 8.46 8.14 1x5qA12 ARG 65 HA -0.01 0.15 0.79 -0.75 4.34 4.52 1x5qA12 ARG 65 HB2 -0.02 -0.03 -0.01 -0.04 1.90 1.80 1x5qA12 ARG 65 HB3 -0.01 0.06 -0.02 -0.04 1.80 1.80 1x5qA12 ARG 65 HG2 -0.01 0.03 -0.10 -0.04 1.67 1.55 1x5qA12 ARG 65 HG3 -0.02 0.05 -0.85 -0.04 1.67 0.81 1x5qA12 ARG 65 HD2 -0.02 -0.02 -0.09 -0.04 3.22 3.05 1x5qA12 ARG 65 HD3 -0.02 -0.03 -0.06 -0.04 3.22 3.08 1x5qA12 VAL 66 H 0.01 0.14 0.04 -0.55 8.24 7.88 1x5qA12 VAL 66 HA -0.02 -0.06 0.23 -0.75 4.13 3.52 1x5qA12 VAL 66 HB 0.05 0.02 0.04 -0.04 2.12 2.19 1x5qA12 VAL 66 HG13 0.11 0.11 -0.19 -0.04 0.97 0.96 1x5qA12 VAL 66 HG23 0.03 -0.00 -0.16 -0.04 0.95 0.78 1x5qA12 GLY 67 H -0.14 0.32 0.24 -0.55 8.43 8.30 1x5qA12 GLY 67 HA2 0.01 0.05 0.37 -0.51 4.01 3.92 1x5qA12 GLY 67 HA3 0.10 0.17 0.77 -0.51 4.01 4.54 1x5qA12 ASP 68 H -0.08 0.42 -0.13 -0.55 8.40 8.06 1x5qA12 ASP 68 HA -0.13 0.14 0.38 -0.75 4.63 4.27 1x5qA12 ASP 68 HB2 -0.08 0.22 0.17 -0.04 2.71 2.98 1x5qA12 ASP 68 HB3 -0.11 -0.11 -0.10 -0.04 2.70 2.34 1x5qA12 LYS 69 H -0.22 0.48 0.32 -0.55 8.42 8.45 1x5qA12 LYS 69 HA -0.88 0.23 1.10 -0.75 4.32 4.01 1x5qA12 LYS 69 HB2 -1.93 0.04 0.09 -0.04 1.87 0.03 1x5qA12 LYS 69 HB3 -0.13 -0.00 0.29 -0.04 1.79 1.91 1x5qA12 LYS 69 HG2 -0.16 0.14 -0.09 -0.04 1.46 1.31 1x5qA12 LYS 69 HG3 -0.43 -0.05 -0.04 -0.04 1.46 0.91 1x5qA12 LYS 69 HD2 0.39 0.00 0.00 -0.04 1.69 2.04 1x5qA12 LYS 69 HD3 0.20 -0.04 0.01 -0.04 1.68 1.80 1x5qA12 LYS 69 HE2 0.30 -0.07 -0.02 -0.04 2.99 3.16 1x5qA12 LYS 69 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.90 1x5qA12 LEU 70 H -0.18 0.31 0.21 -0.55 8.37 8.17 1x5qA12 LEU 70 HA -0.06 -0.02 0.37 -0.75 4.35 3.90 1x5qA12 LEU 70 HB2 -0.07 -0.03 0.00 -0.04 1.64 1.50 1x5qA12 LEU 70 HB3 -0.05 -0.01 -0.02 -0.04 1.64 1.52 1x5qA12 LEU 70 HG -0.04 -0.01 -0.10 -0.04 1.64 1.45 1x5qA12 LEU 70 HD13 -0.04 -0.01 -0.14 -0.04 0.93 0.70 1x5qA12 LEU 70 HD23 -0.03 0.04 -0.35 -0.04 0.89 0.51 1x5qA12 LEU 71 H -0.03 0.38 0.43 -0.55 8.37 8.60 1x5qA12 LEU 71 HA -0.05 0.14 0.85 -0.75 4.35 4.54 1x5qA12 LEU 71 HB2 -0.02 -0.03 0.06 -0.04 1.64 1.61 1x5qA12 LEU 71 HB3 -0.08 -0.08 0.04 -0.04 1.64 1.48 1x5qA12 LEU 71 HG 0.02 0.08 -0.19 -0.04 1.64 1.51 1x5qA12 LEU 71 HD13 0.05 -0.03 -0.27 -0.04 0.93 0.64 1x5qA12 LEU 71 HD23 -0.14 0.03 -0.06 -0.04 0.89 0.67 1x5qA12 GLU 72 H -0.02 0.28 0.42 -0.55 8.60 8.73 1x5qA12 GLU 72 HA -0.02 0.35 0.99 -0.75 4.29 4.85 1x5qA12 GLU 72 HB2 -0.02 -0.02 -0.02 -0.04 2.09 2.00 1x5qA12 GLU 72 HB3 -0.01 -0.11 -0.13 -0.04 1.99 1.70 1x5qA12 GLU 72 HG2 -0.02 0.06 -0.28 -0.04 2.34 2.07 1x5qA12 GLU 72 HG3 -0.02 0.18 -0.61 -0.04 2.34 1.85 1x5qA12 VAL 73 H -0.02 0.58 0.12 -0.55 8.24 8.37 1x5qA12 VAL 73 HA -0.02 0.23 0.97 -0.75 4.13 4.56 1x5qA12 VAL 73 HB -0.02 -0.02 -0.04 -0.04 2.12 1.99 1x5qA12 VAL 73 HG13 -0.02 0.02 -0.23 -0.04 0.97 0.70 1x5qA12 VAL 73 HG23 -0.03 0.03 -0.07 -0.04 0.95 0.84 1x5qA12 ASN 74 H -0.01 0.74 0.27 -0.55 8.53 8.98 1x5qA12 ASN 74 HA -0.01 -0.03 0.45 -0.75 4.76 4.42 1x5qA12 ASN 74 HB2 -0.01 0.18 -0.32 -0.04 2.88 2.68 1x5qA12 ASN 74 HB3 -0.01 -0.03 0.31 -0.04 2.79 3.02 1x5qA12 ASN 74 HD21 -0.00 -0.09 0.13 -0.04 7.03 7.02 1x5qA12 ASN 74 HD22 -0.00 -0.03 0.19 -0.04 7.74 7.86 1x5qA12 GLY 75 H -0.01 -0.04 -0.49 -0.55 8.43 7.35 1x5qA12 GLY 75 HA2 -0.01 -0.02 0.21 -0.51 4.01 3.69 1x5qA12 GLY 75 HA3 -0.01 0.25 0.78 -0.51 4.01 4.52 1x5qA12 VAL 76 H -0.01 0.39 -0.33 -0.55 8.24 7.73 1x5qA12 VAL 76 HA -0.01 0.08 0.53 -0.75 4.13 3.97 1x5qA12 VAL 76 HB -0.01 0.07 0.07 -0.04 2.12 2.21 1x5qA12 VAL 76 HG13 -0.02 -0.08 0.11 -0.04 0.97 0.94 1x5qA12 VAL 76 HG23 -0.01 0.01 -0.04 -0.04 0.95 0.87 1x5qA12 ALA 77 H -0.02 0.15 0.21 -0.55 8.40 8.20 1x5qA12 ALA 77 HA -0.03 0.14 0.66 -0.75 4.34 4.36 1x5qA12 ALA 77 HB3 -0.02 0.00 0.14 -0.04 1.41 1.48 1x5qA12 LEU 78 H -0.03 0.85 0.28 -0.55 8.37 8.92 1x5qA12 LEU 78 HA -0.03 0.15 0.77 -0.75 4.35 4.48 1x5qA12 LEU 78 HB2 -0.03 0.02 -0.19 -0.04 1.64 1.39 1x5qA12 LEU 78 HB3 -0.04 -0.10 0.01 -0.04 1.64 1.47 1x5qA12 LEU 78 HG -0.03 0.11 -0.31 -0.04 1.64 1.37 1x5qA12 LEU 78 HD13 -0.04 -0.00 -0.12 -0.04 0.93 0.72 1x5qA12 LEU 78 HD23 -0.03 0.03 -0.35 -0.04 0.89 0.49 1x5qA12 GLN 79 H -0.03 0.17 -0.36 -0.55 8.47 7.70 1x5qA12 GLN 79 HA -0.04 0.16 0.86 -0.75 4.36 4.58 1x5qA12 GLN 79 HB2 -0.06 -0.01 0.09 -0.04 2.15 2.13 1x5qA12 GLN 79 HB3 -0.05 0.02 0.11 -0.04 2.02 2.05 1x5qA12 GLN 79 HG2 -0.08 0.01 0.01 -0.04 2.40 2.30 1x5qA12 GLN 79 HG3 -0.11 0.03 0.04 -0.04 2.39 2.30 1x5qA12 GLN 79 HE21 -0.22 0.02 -0.02 -0.04 6.97 6.70 1x5qA12 GLN 79 HE22 -0.16 -0.00 -0.03 -0.04 7.69 7.46 1x5qA12 GLY 80 H 0.00 0.18 0.21 -0.55 8.43 8.27 1x5qA12 GLY 80 HA2 0.01 0.50 0.40 -0.51 4.01 4.41 1x5qA12 GLY 80 HA3 -0.01 0.00 0.43 -0.51 4.01 3.92 1x5qA12 ALA 81 H -0.02 0.06 -0.39 -0.55 8.40 7.50 1x5qA12 ALA 81 HA -0.04 0.20 0.59 -0.75 4.34 4.33 1x5qA12 ALA 81 HB3 -0.06 0.01 -0.10 -0.04 1.41 1.22 1x5qA12 GLU 82 H -0.18 0.14 0.12 -0.55 8.60 8.13 1x5qA12 GLU 82 HA -0.09 0.14 0.61 -0.75 4.29 4.19 1x5qA12 GLU 82 HB2 -0.71 0.04 0.18 -0.04 2.09 1.56 1x5qA12 GLU 82 HB3 -0.79 -0.16 0.09 -0.04 1.99 1.09 1x5qA12 GLU 82 HG2 -0.04 0.07 0.01 -0.04 2.34 2.35 1x5qA12 GLU 82 HG3 0.09 0.06 0.05 -0.04 2.34 2.51 1x5qA12 HIS 83 H 0.05 0.27 0.26 -0.55 8.41 8.45 1x5qA12 HIS 83 HA -0.04 0.09 0.29 -0.75 4.63 4.22 1x5qA12 HIS 83 HB2 -0.00 0.10 0.18 -0.04 3.26 3.50 1x5qA12 HIS 83 HB3 0.02 0.03 0.04 -0.04 3.20 3.24 1x5qA12 HIS 83 HD2 0.02 0.03 -0.32 -0.04 6.97 6.65 1x5qA12 HIS 83 HE1 0.02 0.05 -0.05 -0.04 7.75 7.73 1x5qA12 HIS 84 H -0.06 0.07 -0.29 -0.55 8.41 7.59 1x5qA12 HIS 84 HA 0.03 0.11 0.41 -0.75 4.63 4.43 1x5qA12 HIS 84 HB2 0.02 0.08 0.02 -0.04 3.26 3.34 1x5qA12 HIS 84 HB3 0.04 0.03 0.07 -0.04 3.20 3.30 1x5qA12 HIS 84 HD2 0.03 0.04 0.04 -0.04 6.97 7.03 1x5qA12 HIS 84 HE1 0.01 0.07 0.00 -0.04 7.75 7.78 1x5qA12 GLU 85 H -0.70 0.03 -0.24 -0.55 8.60 7.15 1x5qA12 GLU 85 HA 0.09 0.07 0.34 -0.75 4.29 4.04 1x5qA12 GLU 85 HB2 -0.20 0.07 0.10 -0.04 2.09 2.02 1x5qA12 GLU 85 HB3 -0.05 0.08 -0.02 -0.04 1.99 1.96 1x5qA12 GLU 85 HG2 0.18 0.01 0.02 -0.04 2.34 2.51 1x5qA12 GLU 85 HG3 -0.37 -0.13 0.11 -0.04 2.34 1.90 1x5qA12 ALA 86 H -0.14 0.47 -0.30 -0.55 8.40 7.89 1x5qA12 ALA 86 HA -0.07 0.06 0.30 -0.75 4.34 3.88 1x5qA12 ALA 86 HB3 -0.15 0.01 -0.06 -0.04 1.41 1.17 1x5qA12 VAL 87 H -0.13 0.61 -0.07 -0.55 8.24 8.10 1x5qA12 VAL 87 HA -0.07 -0.02 0.32 -0.75 4.13 3.61 1x5qA12 VAL 87 HB 0.00 0.05 0.19 -0.04 2.12 2.32 1x5qA12 VAL 87 HG13 0.01 -0.00 -0.13 -0.04 0.97 0.80 1x5qA12 VAL 87 HG23 -0.11 -0.01 0.01 -0.04 0.95 0.80 1x5qA12 GLU 88 H 0.02 0.74 -0.11 -0.55 8.60 8.70 1x5qA12 GLU 88 HA 0.01 -0.03 0.31 -0.75 4.29 3.83 1x5qA12 GLU 88 HB2 0.07 0.18 0.13 -0.04 2.09 2.43 1x5qA12 GLU 88 HB3 0.03 0.04 -0.00 -0.04 1.99 2.02 1x5qA12 GLU 88 HG2 0.03 -0.04 0.03 -0.04 2.34 2.31 1x5qA12 GLU 88 HG3 0.04 -0.05 -0.02 -0.04 2.34 2.27 1x5qA12 ALA 89 H -0.01 0.60 -0.19 -0.55 8.40 8.25 1x5qA12 ALA 89 HA -0.01 -0.01 0.38 -0.75 4.34 3.95 1x5qA12 ALA 89 HB3 -0.02 0.02 0.09 -0.04 1.41 1.46 1x5qA12 LEU 90 H -0.03 0.66 -0.10 -0.55 8.37 8.35 1x5qA12 LEU 90 HA -0.02 -0.05 0.24 -0.75 4.35 3.77 1x5qA12 LEU 90 HB2 -0.03 0.12 0.15 -0.04 1.64 1.84 1x5qA12 LEU 90 HB3 -0.02 -0.09 -0.07 -0.04 1.64 1.42 1x5qA12 LEU 90 HG -0.04 0.05 -0.07 -0.04 1.64 1.53 1x5qA12 LEU 90 HD13 -0.05 -0.04 -0.15 -0.04 0.93 0.64 1x5qA12 LEU 90 HD23 -0.02 -0.02 -0.11 -0.04 0.89 0.70 1x5qA12 ARG 91 H -0.01 0.69 -0.08 -0.55 8.46 8.51 1x5qA12 ARG 91 HA -0.00 -0.09 0.31 -0.75 4.34 3.80 1x5qA12 ARG 91 HB2 0.00 0.18 0.14 -0.04 1.90 2.18 1x5qA12 ARG 91 HB3 0.00 -0.10 0.01 -0.04 1.80 1.67 1x5qA12 ARG 91 HG2 0.00 -0.08 0.01 -0.04 1.67 1.56 1x5qA12 ARG 91 HG3 0.00 0.09 -0.16 -0.04 1.67 1.57 1x5qA12 ARG 91 HD2 0.01 -0.07 -0.07 -0.04 3.22 3.05 1x5qA12 ARG 91 HD3 0.01 -0.00 -0.03 -0.04 3.22 3.16 1x5qA12 GLY 92 H -0.00 0.56 -0.29 -0.55 8.43 8.15 1x5qA12 GLY 92 HA2 -0.00 -0.06 0.58 -0.51 4.01 4.01 1x5qA12 GLY 92 HA3 -0.00 -0.10 0.36 -0.51 4.01 3.76 1x5qA12 ALA 93 H -0.00 0.33 0.20 -0.55 8.40 8.38 1x5qA12 ALA 93 HA -0.00 -0.09 0.49 -0.75 4.34 3.99 1x5qA12 ALA 93 HB3 -0.01 0.05 -0.08 -0.04 1.41 1.33 1x5qA12 GLY 94 H -0.00 0.07 0.05 -0.55 8.43 8.00 1x5qA12 GLY 94 HA2 -0.00 0.14 0.52 -0.51 4.01 4.16 1x5qA12 GLY 94 HA3 -0.00 -0.06 0.35 -0.51 4.01 3.80 1x5qA12 THR 95 H -0.00 0.08 0.14 -0.55 8.28 7.94 1x5qA12 THR 95 HA -0.00 0.12 0.49 -0.75 4.39 4.24 1x5qA12 THR 95 HB -0.00 -0.11 0.23 -0.04 4.32 4.39 1x5qA12 THR 95 HG23 -0.00 0.02 0.03 -0.04 1.22 1.22 1x5qA12 ALA 96 H -0.00 0.04 0.01 -0.55 8.40 7.90 1x5qA12 ALA 96 HA -0.00 0.35 0.65 -0.75 4.34 4.58 1x5qA12 ALA 96 HB3 -0.00 -0.02 0.07 -0.04 1.41 1.42 1x5qA12 VAL 97 H -0.01 0.73 0.40 -0.55 8.24 8.81 1x5qA12 VAL 97 HA -0.01 0.10 0.86 -0.75 4.13 4.33 1x5qA12 VAL 97 HB -0.01 -0.11 0.08 -0.04 2.12 2.04 1x5qA12 VAL 97 HG13 -0.01 0.01 -0.20 -0.04 0.97 0.73 1x5qA12 VAL 97 HG23 -0.01 0.04 -0.22 -0.04 0.95 0.72 1x5qA12 GLN 98 H -0.01 0.17 0.20 -0.55 8.47 8.29 1x5qA12 GLN 98 HA -0.01 0.43 1.03 -0.75 4.36 5.06 1x5qA12 GLN 98 HB2 -0.01 0.04 0.07 -0.04 2.15 2.21 1x5qA12 GLN 98 HB3 -0.01 -0.14 -0.01 -0.04 2.02 1.82 1x5qA12 GLN 98 HG2 -0.01 0.02 0.01 -0.04 2.40 2.38 1x5qA12 GLN 98 HG3 -0.01 0.02 -0.07 -0.04 2.39 2.29 1x5qA12 GLN 98 HE21 -0.00 0.03 -0.13 -0.04 6.97 6.83 1x5qA12 GLN 98 HE22 -0.00 0.00 -0.08 -0.04 7.69 7.56 1x5qA12 MET 99 H -0.01 0.61 0.30 -0.55 8.47 8.82 1x5qA12 MET 99 HA -0.01 0.17 0.93 -0.75 4.52 4.86 1x5qA12 MET 99 HB2 -0.02 -0.04 -0.00 -0.04 2.15 2.05 1x5qA12 MET 99 HB3 -0.02 0.00 -0.05 -0.04 2.03 1.92 1x5qA12 MET 99 HG2 -0.02 0.07 -0.01 -0.04 2.63 2.63 1x5qA12 MET 99 HG3 -0.01 -0.00 -0.59 -0.04 2.56 1.91 1x5qA12 MET 99 HE3 -0.02 -0.02 -0.16 -0.04 2.10 1.86 1x5qA12 ARG 100 H -0.01 0.31 0.21 -0.55 8.46 8.42 1x5qA12 ARG 100 HA 0.00 0.28 1.06 -0.75 4.34 4.93 1x5qA12 ARG 100 HB2 -0.00 -0.05 0.08 -0.04 1.90 1.89 1x5qA12 ARG 100 HB3 -0.00 -0.22 0.25 -0.04 1.80 1.79 1x5qA12 ARG 100 HG2 0.04 0.03 -0.11 -0.04 1.67 1.59 1x5qA12 ARG 100 HG3 0.02 0.10 -0.12 -0.04 1.67 1.63 1x5qA12 ARG 100 HD2 -0.00 -0.06 -0.07 -0.04 3.22 3.05 1x5qA12 ARG 100 HD3 0.01 -0.01 -0.09 -0.04 3.22 3.09 1x5qA12 VAL 101 H 0.00 0.31 0.18 -0.55 8.24 8.19 1x5qA12 VAL 101 HA -0.01 0.12 0.70 -0.75 4.13 4.19 1x5qA12 VAL 101 HB -0.05 -0.06 -0.17 -0.04 2.12 1.80 1x5qA12 VAL 101 HG13 -0.04 0.01 -0.25 -0.04 0.97 0.65 1x5qA12 VAL 101 HG23 -0.02 0.01 -0.16 -0.04 0.95 0.74 1x5qA12 TRP 102 H 0.07 0.42 0.13 -0.55 7.97 8.04 1x5qA12 TRP 102 HA -0.07 0.31 1.04 -0.75 4.62 5.15 1x5qA12 TRP 102 HB2 -0.10 0.05 0.02 -0.04 3.23 3.16 1x5qA12 TRP 102 HB3 -0.16 -0.07 0.18 -0.04 3.23 3.14 1x5qA12 TRP 102 HD1 -0.04 -0.04 -0.80 -0.04 7.22 6.31 1x5qA12 TRP 102 HE1 -0.01 0.08 -0.38 -0.04 10.20 9.85 1x5qA12 TRP 102 HE3 -0.05 0.01 -0.04 -0.04 7.59 7.47 1x5qA12 TRP 102 HZ2 0.01 0.14 -0.16 -0.04 7.44 7.38 1x5qA12 TRP 102 HZ3 0.08 0.00 -0.04 -0.04 7.13 7.12 1x5qA12 TRP 102 HH2 0.03 -0.02 -0.04 -0.04 7.19 7.13 1x5qA12 ARG 103 H -0.33 0.86 0.35 -0.55 8.46 8.79 1x5qA12 ARG 103 HA -0.37 0.08 0.65 -0.75 4.34 3.96 1x5qA12 ARG 103 HB2 -0.13 0.02 -0.14 -0.04 1.90 1.62 1x5qA12 ARG 103 HB3 -0.12 0.02 -0.17 -0.04 1.80 1.49 1x5qA12 ARG 103 HG2 -0.15 0.18 -0.35 -0.04 1.67 1.31 1x5qA12 ARG 103 HG3 -0.13 -0.07 0.07 -0.04 1.67 1.50 1x5qA12 ARG 103 HD2 -0.07 0.00 -0.14 -0.04 3.22 2.97 1x5qA12 ARG 103 HD3 -0.07 0.02 -0.05 -0.04 3.22 3.09 1x5qA12 GLU 104 H -0.28 0.18 0.15 -0.55 8.60 8.10 1x5qA12 GLU 104 HA -0.28 0.07 0.66 -0.75 4.29 3.98 1x5qA12 GLU 104 HB2 -0.28 -0.07 0.00 -0.04 2.09 1.71 1x5qA12 GLU 104 HB3 -0.16 0.04 0.10 -0.04 1.99 1.93 1x5qA12 GLU 104 HG2 -0.12 0.01 -0.16 -0.04 2.34 2.03 1x5qA12 GLU 104 HG3 -0.12 -0.04 -0.18 -0.04 2.34 1.96 1x5qA12 SER 105 H -0.11 0.23 0.06 -0.55 8.46 8.09 1x5qA12 SER 105 HA -0.07 0.12 0.73 -0.75 4.49 4.52 1x5qA12 SER 105 HB2 -0.07 0.04 -0.31 -0.04 3.95 3.57 1x5qA12 SER 105 HB3 -0.06 0.01 0.07 -0.04 3.93 3.91 1x5qA12 GLY 106 H -0.04 0.16 0.08 -0.55 8.43 8.08 1x5qA12 GLY 106 HA2 -0.03 0.26 0.85 -0.51 4.01 4.58 1x5qA12 GLY 106 HA3 -0.03 0.01 0.24 -0.51 4.01 3.72 1x5qA12 PRO 107 HA -0.01 0.12 0.41 -0.51 4.44 4.44 1x5qA12 PRO 107 HB2 -0.01 0.01 0.20 -0.04 2.28 2.44 1x5qA12 PRO 107 HB3 -0.01 0.05 0.07 -0.04 2.02 2.10 1x5qA12 PRO 107 HG2 -0.01 0.03 0.10 -0.04 2.03 2.11 1x5qA12 PRO 107 HG3 -0.01 0.06 0.09 -0.04 2.03 2.13 1x5qA12 PRO 107 HD2 -0.01 0.08 0.11 -0.04 3.68 3.82 1x5qA12 PRO 107 HD3 -0.02 0.20 0.22 -0.04 3.65 4.01 1x5qA12 SER 108 H -0.02 0.58 -0.01 -0.55 8.46 8.47 1x5qA12 SER 108 HA -0.01 0.22 0.95 -0.75 4.49 4.90 1x5qA12 SER 108 HB2 -0.02 -0.00 0.15 -0.04 3.95 4.04 1x5qA12 SER 108 HB3 -0.01 0.02 0.04 -0.04 3.93 3.94 1x5qA12 SER 109 H -0.01 0.25 -0.11 -0.55 8.46 8.04 1x5qA12 SER 109 HA -0.01 0.04 0.35 -0.75 4.49 4.12 1x5qA12 SER 109 HB2 -0.01 0.08 0.25 -0.04 3.95 4.23 1x5qA12 SER 109 HB3 -0.01 0.02 0.03 -0.04 3.93 3.94 1x5qA12 GLY 110 H -0.01 0.59 0.29 -0.55 8.43 8.76 1x5qA12 GLY 110 HA2 -0.01 0.05 0.07 -0.51 4.01 3.61 1x5qA12 GLY 110 HA3 -0.01 0.13 0.35 -0.51 4.01 3.97