============================================================================= 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 5 0.840 61.328 -5.521 -1.089 -99.200 -91.000 TYR 6 0.840 57.112 -2.863 3.364 -99.200 -91.000 TYR 24 0.840 65.729 6.851 -1.332 -99.200 -91.000 TYR 31 0.840 75.354 6.917 2.205 -99.200 -91.000 HIS 32 0.900 73.855 14.932 -0.403 -99.200 -91.000 PHE 46 1.000 74.386 3.791 -1.957 -99.200 -91.000 TYR 53 0.840 60.367 4.843 -1.509 -99.200 -91.000 TYR 65 0.840 56.533 -7.423 -1.099 -99.200 -91.000 TYR 68 0.840 58.453 -10.723 4.089 -99.200 -91.000 HIS 70 0.900 48.671 -17.038 1.094 -99.200 -91.000 PHE 73 1.000 48.380 -14.249 10.076 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bqzA15 ALA 1 HA -0.01 -0.05 0.16 -0.75 4.34 3.69 1bqzA15 ALA 1 HB3 -0.01 -0.00 0.06 -0.04 1.41 1.42 1bqzA15 LYS 2 H -0.02 0.10 0.06 -0.55 8.42 8.01 1bqzA15 LYS 2 HA -0.01 -0.04 0.31 -0.75 4.32 3.83 1bqzA15 LYS 2 HB2 -0.01 0.19 -0.06 -0.04 1.87 1.95 1bqzA15 LYS 2 HB3 -0.01 -0.03 0.13 -0.04 1.79 1.85 1bqzA15 LYS 2 HG2 -0.02 -0.01 0.02 -0.04 1.46 1.41 1bqzA15 LYS 2 HG3 -0.01 -0.00 -0.26 -0.04 1.46 1.14 1bqzA15 LYS 2 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.62 1bqzA15 LYS 2 HD3 -0.01 -0.00 0.00 -0.04 1.68 1.62 1bqzA15 LYS 2 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.91 1bqzA15 LYS 2 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.91 1bqzA15 GLN 3 H -0.00 0.15 -0.15 -0.55 8.47 7.92 1bqzA15 GLN 3 HA -0.01 0.04 0.46 -0.75 4.36 4.09 1bqzA15 GLN 3 HB2 -0.05 -0.12 -0.07 -0.04 2.15 1.87 1bqzA15 GLN 3 HB3 -0.02 0.27 -0.19 -0.04 2.02 2.05 1bqzA15 GLN 3 HG2 -0.02 -0.06 -0.55 -0.04 2.40 1.73 1bqzA15 GLN 3 HG3 -0.05 -0.11 -0.14 -0.04 2.39 2.06 1bqzA15 GLN 3 HE21 -0.04 -0.07 -0.08 -0.04 6.97 6.74 1bqzA15 GLN 3 HE22 -0.02 -0.04 -0.04 -0.04 7.69 7.54 1bqzA15 ASP 4 H -0.03 0.23 0.01 -0.55 8.40 8.06 1bqzA15 ASP 4 HA -0.45 0.09 0.46 -0.75 4.63 3.98 1bqzA15 ASP 4 HB2 0.11 0.12 0.14 -0.04 2.71 3.04 1bqzA15 ASP 4 HB3 0.10 0.03 -0.66 -0.04 2.70 2.14 1bqzA15 TYR 5 H -1.48 0.27 0.11 -0.55 8.29 6.63 1bqzA15 TYR 5 HA -0.04 0.12 0.38 -0.75 4.56 4.26 1bqzA15 TYR 5 HB2 -0.18 0.06 0.09 -0.04 3.06 2.99 1bqzA15 TYR 5 HB3 -0.13 0.08 0.16 -0.04 2.98 3.06 1bqzA15 TYR 5 HD2 0.11 -0.08 0.01 -0.04 7.15 7.15 1bqzA15 TYR 5 HE2 0.24 0.06 0.01 -0.04 6.85 7.12 1bqzA15 TYR 6 H 0.65 0.14 -0.20 -0.55 8.29 8.32 1bqzA15 TYR 6 HA 0.14 0.01 0.17 -0.75 4.56 4.12 1bqzA15 TYR 6 HB2 0.26 -0.06 -0.11 -0.04 3.06 3.11 1bqzA15 TYR 6 HB3 0.16 0.04 -0.87 -0.04 2.98 2.27 1bqzA15 TYR 6 HD2 0.20 -0.01 -0.08 -0.04 7.15 7.22 1bqzA15 TYR 6 HE2 -0.08 -0.01 -0.16 -0.04 6.85 6.56 1bqzA15 GLU 7 H 0.21 0.20 -0.64 -0.55 8.60 7.82 1bqzA15 GLU 7 HA 0.11 0.26 0.61 -0.75 4.29 4.52 1bqzA15 GLU 7 HB2 0.10 -0.08 0.13 -0.04 2.09 2.19 1bqzA15 GLU 7 HB3 0.05 -0.04 -0.04 -0.04 1.99 1.92 1bqzA15 GLU 7 HG2 0.07 0.07 -0.03 -0.04 2.34 2.41 1bqzA15 GLU 7 HG3 0.12 -0.07 -0.09 -0.04 2.34 2.26 1bqzA15 ILE 8 H 0.05 0.51 0.16 -0.55 8.25 8.43 1bqzA15 ILE 8 HA 0.01 0.02 0.33 -0.75 4.18 3.79 1bqzA15 ILE 8 HB 0.01 0.09 0.26 -0.04 1.89 2.22 1bqzA15 ILE 8 HG12 -0.07 -0.10 -0.78 -0.04 1.49 0.50 1bqzA15 ILE 8 HG13 -0.07 -0.06 -0.16 -0.04 1.21 0.88 1bqzA15 ILE 8 HG23 -0.04 -0.00 -0.25 -0.04 0.93 0.60 1bqzA15 ILE 8 HD13 -0.04 0.02 -0.08 -0.04 0.88 0.74 1bqzA15 LEU 9 H 0.05 0.52 -0.23 -0.55 8.37 8.16 1bqzA15 LEU 9 HA 0.07 0.06 0.49 -0.75 4.35 4.22 1bqzA15 LEU 9 HB2 0.07 -0.01 0.03 -0.04 1.64 1.68 1bqzA15 LEU 9 HB3 0.11 0.08 0.27 -0.04 1.64 2.06 1bqzA15 LEU 9 HG -0.01 -0.11 -0.05 -0.04 1.64 1.43 1bqzA15 LEU 9 HD13 -0.00 -0.06 -0.18 -0.04 0.93 0.65 1bqzA15 LEU 9 HD23 0.14 0.03 -0.08 -0.04 0.89 0.94 1bqzA15 GLY 10 H 0.06 0.50 -0.94 -0.55 8.43 7.50 1bqzA15 GLY 10 HA2 0.05 0.05 0.34 -0.51 4.01 3.94 1bqzA15 GLY 10 HA3 0.04 0.01 0.51 -0.51 4.01 4.06 1bqzA15 VAL 11 H 0.10 0.28 -0.06 -0.55 8.24 8.01 1bqzA15 VAL 11 HA 0.09 0.15 0.87 -0.75 4.13 4.48 1bqzA15 VAL 11 HB 0.21 -0.03 -0.03 -0.04 2.12 2.23 1bqzA15 VAL 11 HG13 0.09 -0.03 -0.07 -0.04 0.97 0.92 1bqzA15 VAL 11 HG23 0.09 0.00 -0.22 -0.04 0.95 0.79 1bqzA15 SER 12 H 0.13 0.07 0.13 -0.55 8.46 8.24 1bqzA15 SER 12 HA 0.12 0.18 0.55 -0.75 4.49 4.58 1bqzA15 SER 12 HB2 0.06 -0.12 -0.04 -0.04 3.95 3.80 1bqzA15 SER 12 HB3 0.06 0.12 0.04 -0.04 3.93 4.10 1bqzA15 LYS 13 H 0.11 0.24 0.08 -0.55 8.42 8.30 1bqzA15 LYS 13 HA -0.36 -0.07 0.26 -0.75 4.32 3.39 1bqzA15 LYS 13 HB2 0.10 0.11 0.03 -0.04 1.87 2.08 1bqzA15 LYS 13 HB3 0.32 -0.05 0.10 -0.04 1.79 2.11 1bqzA15 LYS 13 HG2 0.03 -0.24 -0.03 -0.04 1.46 1.18 1bqzA15 LYS 13 HG3 0.08 0.31 -0.16 -0.04 1.46 1.65 1bqzA15 LYS 13 HD2 0.18 0.06 -0.10 -0.04 1.69 1.80 1bqzA15 LYS 13 HD3 0.07 -0.08 -0.00 -0.04 1.68 1.62 1bqzA15 LYS 13 HE2 0.02 -0.11 0.00 -0.04 2.99 2.86 1bqzA15 LYS 13 HE3 -0.01 0.08 -0.02 -0.04 2.99 3.00 1bqzA15 THR 14 H 0.00 -0.09 -0.77 -0.55 8.28 6.87 1bqzA15 THR 14 HA -0.07 0.16 0.74 -0.75 4.39 4.47 1bqzA15 THR 14 HB 0.02 0.02 0.14 -0.04 4.32 4.46 1bqzA15 THR 14 HG23 0.01 0.02 -0.05 -0.04 1.22 1.16 1bqzA15 ALA 15 H 0.15 0.96 -0.31 -0.55 8.40 8.65 1bqzA15 ALA 15 HA 0.11 -0.01 0.30 -0.75 4.34 3.99 1bqzA15 ALA 15 HB3 0.26 -0.06 0.13 -0.04 1.41 1.69 1bqzA15 GLU 16 H 0.13 0.14 0.03 -0.55 8.60 8.36 1bqzA15 GLU 16 HA 0.10 0.15 0.47 -0.75 4.29 4.25 1bqzA15 GLU 16 HB2 0.06 -0.01 -0.32 -0.04 2.09 1.79 1bqzA15 GLU 16 HB3 0.04 -0.16 -0.03 -0.04 1.99 1.80 1bqzA15 GLU 16 HG2 0.06 0.12 0.27 -0.04 2.34 2.74 1bqzA15 GLU 16 HG3 0.05 0.09 0.02 -0.04 2.34 2.45 1bqzA15 GLU 17 H 0.03 0.29 0.07 -0.55 8.60 8.44 1bqzA15 GLU 17 HA -0.09 0.06 0.32 -0.75 4.29 3.83 1bqzA15 GLU 17 HB2 -0.05 0.12 0.12 -0.04 2.09 2.24 1bqzA15 GLU 17 HB3 -0.05 -0.07 0.13 -0.04 1.99 1.95 1bqzA15 GLU 17 HG2 -0.22 -0.09 -0.07 -0.04 2.34 1.92 1bqzA15 GLU 17 HG3 -0.19 0.06 -0.01 -0.04 2.34 2.15 1bqzA15 ARG 18 H -0.02 0.15 -0.15 -0.55 8.46 7.90 1bqzA15 ARG 18 HA -0.02 0.06 0.35 -0.75 4.34 3.97 1bqzA15 ARG 18 HB2 0.00 0.08 -0.01 -0.04 1.90 1.93 1bqzA15 ARG 18 HB3 -0.01 0.04 0.09 -0.04 1.80 1.89 1bqzA15 ARG 18 HG2 0.01 -0.16 -0.22 -0.04 1.67 1.26 1bqzA15 ARG 18 HG3 0.02 0.04 -0.01 -0.04 1.67 1.67 1bqzA15 ARG 18 HD2 0.02 0.05 -0.02 -0.04 3.22 3.23 1bqzA15 ARG 18 HD3 0.01 0.06 -0.01 -0.04 3.22 3.23 1bqzA15 GLU 19 H 0.02 0.28 -0.17 -0.55 8.60 8.18 1bqzA15 GLU 19 HA 0.03 0.08 0.56 -0.75 4.29 4.21 1bqzA15 GLU 19 HB2 0.05 0.06 0.09 -0.04 2.09 2.25 1bqzA15 GLU 19 HB3 0.04 -0.00 0.09 -0.04 1.99 2.07 1bqzA15 GLU 19 HG2 0.05 -0.04 0.13 -0.04 2.34 2.44 1bqzA15 GLU 19 HG3 0.06 0.06 0.04 -0.04 2.34 2.46 1bqzA15 ILE 20 H 0.02 0.45 -0.21 -0.55 8.25 7.96 1bqzA15 ILE 20 HA 0.08 0.14 0.58 -0.75 4.18 4.22 1bqzA15 ILE 20 HB 0.00 0.01 -0.12 -0.04 1.89 1.74 1bqzA15 ILE 20 HG12 -0.17 -0.04 -0.16 -0.04 1.49 1.09 1bqzA15 ILE 20 HG13 0.02 0.05 -0.03 -0.04 1.21 1.21 1bqzA15 ILE 20 HG23 -0.02 -0.03 -0.13 -0.04 0.93 0.71 1bqzA15 ILE 20 HD13 0.09 -0.00 -0.17 -0.04 0.88 0.76 1bqzA15 ARG 21 H -0.04 1.13 0.20 -0.55 8.46 9.20 1bqzA15 ARG 21 HA 0.13 0.04 0.34 -0.75 4.34 4.10 1bqzA15 ARG 21 HB2 -0.08 0.01 -0.02 -0.04 1.90 1.78 1bqzA15 ARG 21 HB3 -0.27 -0.07 -0.00 -0.04 1.80 1.41 1bqzA15 ARG 21 HG2 -0.07 -0.16 -0.26 -0.04 1.67 1.15 1bqzA15 ARG 21 HG3 -0.02 0.12 0.13 -0.04 1.67 1.86 1bqzA15 ARG 21 HD2 0.00 0.15 -0.05 -0.04 3.22 3.28 1bqzA15 ARG 21 HD3 -0.00 -0.03 -0.29 -0.04 3.22 2.86 1bqzA15 LYS 22 H 0.04 0.34 -0.47 -0.55 8.42 7.78 1bqzA15 LYS 22 HA 0.04 0.02 0.39 -0.75 4.32 4.01 1bqzA15 LYS 22 HB2 0.02 0.11 0.20 -0.04 1.87 2.16 1bqzA15 LYS 22 HB3 0.04 -0.04 0.24 -0.04 1.79 1.99 1bqzA15 LYS 22 HG2 0.02 -0.01 0.00 -0.04 1.46 1.43 1bqzA15 LYS 22 HG3 0.03 0.04 -0.21 -0.04 1.46 1.29 1bqzA15 LYS 22 HD2 0.01 0.00 -0.06 -0.04 1.69 1.60 1bqzA15 LYS 22 HD3 0.02 -0.13 0.09 -0.04 1.68 1.63 1bqzA15 LYS 22 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 1bqzA15 LYS 22 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1bqzA15 ALA 23 H 0.08 0.48 -0.16 -0.55 8.40 8.25 1bqzA15 ALA 23 HA 0.05 -0.01 0.43 -0.75 4.34 4.06 1bqzA15 ALA 23 HB3 0.09 0.06 0.26 -0.04 1.41 1.78 1bqzA15 TYR 24 H 0.26 0.44 -0.31 -0.55 8.29 8.13 1bqzA15 TYR 24 HA 0.04 0.02 0.41 -0.75 4.56 4.27 1bqzA15 TYR 24 HB2 0.14 0.03 0.03 -0.04 3.06 3.22 1bqzA15 TYR 24 HB3 0.22 0.15 0.01 -0.04 2.98 3.32 1bqzA15 TYR 24 HD2 0.16 0.01 0.01 -0.04 7.15 7.29 1bqzA15 TYR 24 HE2 0.06 0.08 0.08 -0.04 6.85 7.03 1bqzA15 LYS 25 H 0.11 0.24 -0.72 -0.55 8.42 7.50 1bqzA15 LYS 25 HA -0.07 0.01 0.60 -0.75 4.32 4.10 1bqzA15 LYS 25 HB2 0.05 0.14 0.49 -0.04 1.87 2.51 1bqzA15 LYS 25 HB3 0.01 -0.07 0.08 -0.04 1.79 1.77 1bqzA15 LYS 25 HG2 0.00 -0.07 -0.01 -0.04 1.46 1.35 1bqzA15 LYS 25 HG3 -0.01 -0.04 0.06 -0.04 1.46 1.42 1bqzA15 LYS 25 HD2 0.09 0.02 -0.04 -0.04 1.69 1.73 1bqzA15 LYS 25 HD3 0.04 -0.11 -0.42 -0.04 1.68 1.15 1bqzA15 LYS 25 HE2 0.00 -0.07 -0.08 -0.04 2.99 2.80 1bqzA15 LYS 25 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 1bqzA15 ARG 26 H 0.02 0.84 0.20 -0.55 8.46 8.97 1bqzA15 ARG 26 HA -0.01 0.08 0.63 -0.75 4.34 4.28 1bqzA15 ARG 26 HB2 0.01 0.07 0.10 -0.04 1.90 2.03 1bqzA15 ARG 26 HB3 -0.01 0.00 -0.02 -0.04 1.80 1.73 1bqzA15 ARG 26 HG2 -0.01 0.00 0.04 -0.04 1.67 1.66 1bqzA15 ARG 26 HG3 0.00 -0.02 -0.04 -0.04 1.67 1.57 1bqzA15 ARG 26 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.14 1bqzA15 ARG 26 HD3 0.00 0.01 -0.02 -0.04 3.22 3.17 1bqzA15 LEU 27 H -0.00 0.90 0.21 -0.55 8.37 8.93 1bqzA15 LEU 27 HA -0.13 0.07 0.54 -0.75 4.35 4.09 1bqzA15 LEU 27 HB2 -0.12 -0.04 0.07 -0.04 1.64 1.51 1bqzA15 LEU 27 HB3 -0.01 0.04 0.17 -0.04 1.64 1.79 1bqzA15 LEU 27 HG 0.06 -0.15 0.06 -0.04 1.64 1.57 1bqzA15 LEU 27 HD13 -0.01 -0.02 -0.23 -0.04 0.93 0.63 1bqzA15 LEU 27 HD23 0.14 -0.04 -0.26 -0.04 0.89 0.69 1bqzA15 ALA 28 H -0.07 0.27 -0.30 -0.55 8.40 7.76 1bqzA15 ALA 28 HA -0.04 0.08 0.60 -0.75 4.34 4.23 1bqzA15 ALA 28 HB3 -0.39 0.00 0.15 -0.04 1.41 1.14 1bqzA15 MET 29 H -0.07 0.30 -0.35 -0.55 8.47 7.81 1bqzA15 MET 29 HA 0.04 -0.01 0.37 -0.75 4.52 4.16 1bqzA15 MET 29 HB2 0.00 -0.09 0.11 -0.04 2.15 2.14 1bqzA15 MET 29 HB3 -0.03 0.25 0.26 -0.04 2.03 2.47 1bqzA15 MET 29 HG2 -0.02 0.09 0.35 -0.04 2.63 3.02 1bqzA15 MET 29 HG3 -0.01 -0.16 -0.12 -0.04 2.56 2.23 1bqzA15 MET 29 HE3 -0.01 -0.01 0.02 -0.04 2.10 2.06 1bqzA15 LYS 30 H -0.01 0.13 -0.94 -0.55 8.42 7.06 1bqzA15 LYS 30 HA 0.10 0.09 0.60 -0.75 4.32 4.36 1bqzA15 LYS 30 HB2 -0.08 0.15 0.04 -0.04 1.87 1.95 1bqzA15 LYS 30 HB3 -0.02 -0.05 0.02 -0.04 1.79 1.69 1bqzA15 LYS 30 HG2 0.01 -0.05 0.02 -0.04 1.46 1.39 1bqzA15 LYS 30 HG3 0.02 -0.04 -0.12 -0.04 1.46 1.28 1bqzA15 LYS 30 HD2 -0.02 -0.05 0.03 -0.04 1.69 1.61 1bqzA15 LYS 30 HD3 -0.06 0.23 0.12 -0.04 1.68 1.93 1bqzA15 LYS 30 HE2 -0.02 -0.05 0.01 -0.04 2.99 2.89 1bqzA15 LYS 30 HE3 -0.03 -0.04 -0.00 -0.04 2.99 2.88 1bqzA15 TYR 31 H 0.03 0.12 -0.33 -0.55 8.29 7.55 1bqzA15 TYR 31 HA -0.33 0.06 0.82 -0.75 4.56 4.36 1bqzA15 TYR 31 HB2 -0.22 0.29 0.30 -0.04 3.06 3.39 1bqzA15 TYR 31 HB3 -0.41 -0.11 0.22 -0.04 2.98 2.65 1bqzA15 TYR 31 HD2 -0.53 0.08 -0.16 -0.04 7.15 6.51 1bqzA15 TYR 31 HE2 -0.12 -0.02 -0.03 -0.04 6.85 6.64 1bqzA15 HIS 32 H -0.14 0.20 -0.45 -0.55 8.41 7.48 1bqzA15 HIS 32 HA -0.05 0.02 0.32 -0.75 4.63 4.16 1bqzA15 HIS 32 HB2 -0.04 -0.05 0.14 -0.04 3.26 3.28 1bqzA15 HIS 32 HB3 -0.04 0.13 0.12 -0.04 3.20 3.36 1bqzA15 HIS 32 HD2 -0.02 -0.07 -0.51 -0.04 6.97 6.32 1bqzA15 HIS 32 HE1 -0.01 -0.02 -0.01 -0.04 7.75 7.67 1bqzA15 PRO 33 HA 0.03 -0.01 0.34 -0.51 4.44 4.29 1bqzA15 PRO 33 HB2 0.07 0.05 0.20 -0.04 2.28 2.56 1bqzA15 PRO 33 HB3 0.06 0.01 0.10 -0.04 2.02 2.15 1bqzA15 PRO 33 HG2 0.12 0.06 0.04 -0.04 2.03 2.21 1bqzA15 PRO 33 HG3 0.05 0.03 0.07 -0.04 2.03 2.14 1bqzA15 PRO 33 HD2 0.21 0.15 0.11 -0.04 3.68 4.11 1bqzA15 PRO 33 HD3 0.11 0.11 0.15 -0.04 3.65 3.97 1bqzA15 ASP 34 H -0.23 0.98 -0.28 -0.55 8.40 8.32 1bqzA15 ASP 34 HA -0.03 0.18 0.72 -0.75 4.63 4.75 1bqzA15 ASP 34 HB2 -0.20 0.01 -0.01 -0.04 2.71 2.47 1bqzA15 ASP 34 HB3 -0.93 -0.00 -0.21 -0.04 2.70 1.52 1bqzA15 ARG 35 H -0.26 0.08 0.21 -0.55 8.46 7.94 1bqzA15 ARG 35 HA -0.10 0.22 0.71 -0.75 4.34 4.42 1bqzA15 ARG 35 HB2 -0.21 -0.01 -0.01 -0.04 1.90 1.63 1bqzA15 ARG 35 HB3 -0.22 0.10 -0.19 -0.04 1.80 1.45 1bqzA15 ARG 35 HG2 -0.83 0.06 -0.00 -0.04 1.67 0.86 1bqzA15 ARG 35 HG3 -0.54 -0.04 0.18 -0.04 1.67 1.22 1bqzA15 ARG 35 HD2 -0.80 0.07 -0.01 -0.04 3.22 2.44 1bqzA15 ARG 35 HD3 -0.26 -0.10 -0.65 -0.04 3.22 2.16 1bqzA15 ASN 36 H -0.26 0.26 0.27 -0.55 8.53 8.26 1bqzA15 ASN 36 HA 0.15 -0.01 0.38 -0.75 4.76 4.53 1bqzA15 ASN 36 HB2 -0.09 0.30 0.23 -0.04 2.88 3.28 1bqzA15 ASN 36 HB3 0.06 -0.05 -0.05 -0.04 2.79 2.72 1bqzA15 ASN 36 HD21 -0.59 0.06 0.32 -0.04 7.03 6.77 1bqzA15 ASN 36 HD22 -0.66 -0.12 0.12 -0.04 7.74 7.04 1bqzA15 GLN 37 H -0.02 0.01 -0.88 -0.55 8.47 7.03 1bqzA15 GLN 37 HA 0.03 0.10 0.54 -0.75 4.36 4.28 1bqzA15 GLN 37 HB2 0.00 0.07 -0.14 -0.04 2.15 2.05 1bqzA15 GLN 37 HB3 0.01 0.01 0.07 -0.04 2.02 2.07 1bqzA15 GLN 37 HG2 0.02 -0.06 -0.20 -0.04 2.40 2.12 1bqzA15 GLN 37 HG3 0.00 -0.02 -0.21 -0.04 2.39 2.12 1bqzA15 GLN 37 HE21 0.02 0.08 -0.06 -0.04 6.97 6.97 1bqzA15 GLN 37 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.66 1bqzA15 GLY 38 H 0.02 0.87 -0.37 -0.55 8.43 8.40 1bqzA15 GLY 38 HA2 0.00 0.14 0.71 -0.51 4.01 4.35 1bqzA15 GLY 38 HA3 -0.01 0.00 0.33 -0.51 4.01 3.83 1bqzA15 ASP 39 H 0.04 0.29 -0.13 -0.55 8.40 8.05 1bqzA15 ASP 39 HA 0.01 0.22 0.93 -0.75 4.63 5.04 1bqzA15 ASP 39 HB2 -0.05 -0.41 0.11 -0.04 2.71 2.31 1bqzA15 ASP 39 HB3 0.16 0.17 -0.09 -0.04 2.70 2.90 1bqzA15 LYS 40 H -0.02 0.30 0.01 -0.55 8.42 8.16 1bqzA15 LYS 40 HA -0.03 0.16 0.57 -0.75 4.32 4.27 1bqzA15 LYS 40 HB2 -0.01 0.02 0.12 -0.04 1.87 1.95 1bqzA15 LYS 40 HB3 -0.02 0.04 0.24 -0.04 1.79 2.01 1bqzA15 LYS 40 HG2 -0.01 0.02 -0.04 -0.04 1.46 1.39 1bqzA15 LYS 40 HG3 -0.01 0.03 0.04 -0.04 1.46 1.48 1bqzA15 LYS 40 HD2 -0.02 -0.01 0.08 -0.04 1.69 1.70 1bqzA15 LYS 40 HD3 -0.02 0.01 0.02 -0.04 1.68 1.65 1bqzA15 LYS 40 HE2 -0.01 0.00 0.00 -0.04 2.99 2.94 1bqzA15 LYS 40 HE3 -0.01 0.02 0.01 -0.04 2.99 2.96 1bqzA15 GLU 41 H -0.11 0.03 -0.59 -0.55 8.60 7.39 1bqzA15 GLU 41 HA -0.08 0.11 0.39 -0.75 4.29 3.95 1bqzA15 GLU 41 HB2 -0.06 0.02 -0.02 -0.04 2.09 1.99 1bqzA15 GLU 41 HB3 -0.05 0.25 0.22 -0.04 1.99 2.37 1bqzA15 GLU 41 HG2 -0.04 -0.01 -0.77 -0.04 2.34 1.48 1bqzA15 GLU 41 HG3 -0.06 -0.26 -0.14 -0.04 2.34 1.84 1bqzA15 ALA 42 H -0.16 0.08 0.01 -0.55 8.40 7.78 1bqzA15 ALA 42 HA -0.37 0.16 0.59 -0.75 4.34 3.97 1bqzA15 ALA 42 HB3 -0.12 0.05 0.05 -0.04 1.41 1.35 1bqzA15 GLU 43 H -0.31 -0.05 -0.12 -0.55 8.60 7.58 1bqzA15 GLU 43 HA -0.17 0.12 0.43 -0.75 4.29 3.90 1bqzA15 GLU 43 HB2 -0.08 0.41 0.30 -0.04 2.09 2.67 1bqzA15 GLU 43 HB3 -0.12 -0.09 0.02 -0.04 1.99 1.76 1bqzA15 GLU 43 HG2 -0.01 -0.05 -0.11 -0.04 2.34 2.12 1bqzA15 GLU 43 HG3 0.06 0.00 0.14 -0.04 2.34 2.50 1bqzA15 ALA 44 H -0.26 0.15 -0.52 -0.55 8.40 7.22 1bqzA15 ALA 44 HA -0.09 0.06 0.43 -0.75 4.34 3.98 1bqzA15 ALA 44 HB3 -0.11 0.07 0.06 -0.04 1.41 1.39 1bqzA15 LYS 45 H -0.23 0.22 -0.01 -0.55 8.42 7.84 1bqzA15 LYS 45 HA -0.02 -0.03 0.32 -0.75 4.32 3.83 1bqzA15 LYS 45 HB2 -0.04 0.00 0.14 -0.04 1.87 1.93 1bqzA15 LYS 45 HB3 -0.14 0.10 0.11 -0.04 1.79 1.82 1bqzA15 LYS 45 HG2 0.32 0.05 -0.22 -0.04 1.46 1.56 1bqzA15 LYS 45 HG3 0.09 -0.04 0.08 -0.04 1.46 1.54 1bqzA15 LYS 45 HD2 0.10 0.04 0.01 -0.04 1.69 1.80 1bqzA15 LYS 45 HD3 0.07 -0.02 0.02 -0.04 1.68 1.71 1bqzA15 LYS 45 HE2 0.25 -0.03 -0.00 -0.04 2.99 3.16 1bqzA15 LYS 45 HE3 0.54 0.02 -0.07 -0.04 2.99 3.44 1bqzA15 PHE 46 H -0.25 0.25 -0.99 -0.55 8.34 6.80 1bqzA15 PHE 46 HA 0.17 0.06 0.46 -0.75 4.62 4.56 1bqzA15 PHE 46 HB2 0.06 0.27 0.26 -0.04 3.15 3.70 1bqzA15 PHE 46 HB3 0.14 -0.02 0.09 -0.04 3.06 3.23 1bqzA15 PHE 46 HD2 0.07 -0.04 -0.16 -0.04 7.28 7.11 1bqzA15 PHE 46 HE2 0.05 -0.03 -0.12 -0.04 7.38 7.24 1bqzA15 PHE 46 HZ -0.03 -0.03 -0.07 -0.04 7.32 7.15 1bqzA15 LYS 47 H 0.11 0.53 0.25 -0.55 8.42 8.75 1bqzA15 LYS 47 HA -0.00 0.10 0.71 -0.75 4.32 4.38 1bqzA15 LYS 47 HB2 0.04 -0.01 0.11 -0.04 1.87 1.97 1bqzA15 LYS 47 HB3 0.06 0.13 0.19 -0.04 1.79 2.13 1bqzA15 LYS 47 HG2 -0.06 -0.12 -0.34 -0.04 1.46 0.90 1bqzA15 LYS 47 HG3 -0.01 0.01 -0.03 -0.04 1.46 1.38 1bqzA15 LYS 47 HD2 -0.02 0.21 0.38 -0.04 1.69 2.22 1bqzA15 LYS 47 HD3 -0.05 -0.03 -0.06 -0.04 1.68 1.50 1bqzA15 LYS 47 HE2 -0.05 -0.08 0.01 -0.04 2.99 2.83 1bqzA15 LYS 47 HE3 -0.03 -0.00 -0.05 -0.04 2.99 2.87 1bqzA15 GLU 48 H -0.04 1.26 0.06 -0.55 8.60 9.34 1bqzA15 GLU 48 HA -0.08 -0.03 0.29 -0.75 4.29 3.72 1bqzA15 GLU 48 HB2 -0.04 0.10 -0.00 -0.04 2.09 2.11 1bqzA15 GLU 48 HB3 -0.05 -0.05 -0.10 -0.04 1.99 1.75 1bqzA15 GLU 48 HG2 -0.06 0.02 -0.23 -0.04 2.34 2.03 1bqzA15 GLU 48 HG3 -0.06 -0.05 -0.40 -0.04 2.34 1.79 1bqzA15 ILE 49 H -0.15 0.38 -0.75 -0.55 8.25 7.18 1bqzA15 ILE 49 HA -0.23 -0.05 0.28 -0.75 4.18 3.43 1bqzA15 ILE 49 HB -0.66 0.21 0.10 -0.04 1.89 1.49 1bqzA15 ILE 49 HG12 0.03 0.02 -0.09 -0.04 1.49 1.41 1bqzA15 ILE 49 HG13 -0.01 0.00 0.08 -0.04 1.21 1.23 1bqzA15 ILE 49 HG23 -0.20 -0.03 -0.12 -0.04 0.93 0.54 1bqzA15 ILE 49 HD13 0.27 -0.02 0.14 -0.04 0.88 1.23 1bqzA15 LYS 50 H -0.83 0.22 -0.23 -0.55 8.42 7.03 1bqzA15 LYS 50 HA -1.78 0.01 0.40 -0.75 4.32 2.20 1bqzA15 LYS 50 HB2 -0.64 0.04 0.18 -0.04 1.87 1.41 1bqzA15 LYS 50 HB3 -0.30 0.09 0.19 -0.04 1.79 1.73 1bqzA15 LYS 50 HG2 -0.05 -0.04 0.08 -0.04 1.46 1.41 1bqzA15 LYS 50 HG3 0.12 0.01 0.03 -0.04 1.46 1.58 1bqzA15 LYS 50 HD2 0.01 0.00 -0.06 -0.04 1.69 1.60 1bqzA15 LYS 50 HD3 -0.14 0.05 -0.35 -0.04 1.68 1.21 1bqzA15 LYS 50 HE2 -0.03 -0.09 -0.12 -0.04 2.99 2.71 1bqzA15 LYS 50 HE3 0.23 -0.01 0.02 -0.04 2.99 3.19 1bqzA15 GLU 51 H -0.34 0.88 -0.15 -0.55 8.60 8.44 1bqzA15 GLU 51 HA -0.15 -0.00 0.37 -0.75 4.29 3.76 1bqzA15 GLU 51 HB2 -0.11 0.02 -0.01 -0.04 2.09 1.95 1bqzA15 GLU 51 HB3 -0.08 0.15 0.14 -0.04 1.99 2.17 1bqzA15 GLU 51 HG2 -0.00 -0.01 -0.04 -0.04 2.34 2.25 1bqzA15 GLU 51 HG3 -0.05 -0.07 -0.08 -0.04 2.34 2.10 1bqzA15 ALA 52 H -0.26 0.72 -0.25 -0.55 8.40 8.06 1bqzA15 ALA 52 HA -0.12 -0.10 0.32 -0.75 4.34 3.69 1bqzA15 ALA 52 HB3 -0.12 0.05 0.05 -0.04 1.41 1.35 1bqzA15 TYR 53 H -0.36 0.50 -0.90 -0.55 8.29 6.98 1bqzA15 TYR 53 HA -0.17 -0.11 0.38 -0.75 4.56 3.91 1bqzA15 TYR 53 HB2 -0.09 0.23 0.19 -0.04 3.06 3.35 1bqzA15 TYR 53 HB3 -0.07 -0.07 0.05 -0.04 2.98 2.85 1bqzA15 TYR 53 HD2 -0.09 -0.12 -0.12 -0.04 7.15 6.79 1bqzA15 TYR 53 HE2 0.05 -0.02 -0.14 -0.04 6.85 6.71 1bqzA15 GLU 54 H -0.05 0.54 0.02 -0.55 8.60 8.56 1bqzA15 GLU 54 HA -0.05 0.01 0.28 -0.75 4.29 3.78 1bqzA15 GLU 54 HB2 -0.12 0.02 -0.03 -0.04 2.09 1.92 1bqzA15 GLU 54 HB3 -0.06 -0.05 0.08 -0.04 1.99 1.92 1bqzA15 GLU 54 HG2 -0.03 -0.06 0.13 -0.04 2.34 2.35 1bqzA15 GLU 54 HG3 -0.08 0.02 0.20 -0.04 2.34 2.44 1bqzA15 VAL 55 H -0.25 0.26 -1.01 -0.55 8.24 6.69 1bqzA15 VAL 55 HA -0.45 0.06 0.71 -0.75 4.13 3.70 1bqzA15 VAL 55 HB -0.74 0.00 0.04 -0.04 2.12 1.38 1bqzA15 VAL 55 HG13 -0.68 0.01 -0.09 -0.04 0.97 0.17 1bqzA15 VAL 55 HG23 -1.54 -0.02 0.01 -0.04 0.95 -0.64 1bqzA15 LEU 56 H -0.31 0.71 0.21 -0.55 8.37 8.43 1bqzA15 LEU 56 HA 0.08 0.09 0.54 -0.75 4.35 4.30 1bqzA15 LEU 56 HB2 -0.11 -0.04 0.00 -0.04 1.64 1.45 1bqzA15 LEU 56 HB3 -0.99 -0.01 0.01 -0.04 1.64 0.61 1bqzA15 LEU 56 HG -0.12 -0.04 0.13 -0.04 1.64 1.57 1bqzA15 LEU 56 HD13 -0.14 -0.03 -0.29 -0.04 0.93 0.43 1bqzA15 LEU 56 HD23 -0.26 0.02 -0.30 -0.04 0.89 0.31 1bqzA15 THR 57 H -0.08 0.63 0.07 -0.55 8.28 8.35 1bqzA15 THR 57 HA -0.06 0.06 0.59 -0.75 4.39 4.22 1bqzA15 THR 57 HB -0.09 -0.03 0.15 -0.04 4.32 4.31 1bqzA15 THR 57 HG23 -0.21 -0.05 0.03 -0.04 1.22 0.96 1bqzA15 ASP 58 H -0.04 0.28 -1.09 -0.55 8.40 7.00 1bqzA15 ASP 58 HA -0.02 0.10 0.66 -0.75 4.63 4.62 1bqzA15 ASP 58 HB2 -0.06 0.17 -0.34 -0.04 2.71 2.44 1bqzA15 ASP 58 HB3 -0.04 -0.26 0.07 -0.04 2.70 2.44 1bqzA15 SER 59 H -0.00 0.24 0.08 -0.55 8.46 8.23 1bqzA15 SER 59 HA 0.01 0.08 0.31 -0.75 4.49 4.14 1bqzA15 SER 59 HB2 0.00 0.04 0.14 -0.04 3.95 4.09 1bqzA15 SER 59 HB3 0.00 -0.00 0.06 -0.04 3.93 3.94 1bqzA15 GLN 60 H 0.00 -0.03 -0.79 -0.55 8.47 7.10 1bqzA15 GLN 60 HA 0.03 0.11 0.51 -0.75 4.36 4.25 1bqzA15 GLN 60 HB2 0.00 -0.02 0.11 -0.04 2.15 2.20 1bqzA15 GLN 60 HB3 0.02 0.05 0.09 -0.04 2.02 2.14 1bqzA15 GLN 60 HG2 0.02 0.02 0.03 -0.04 2.40 2.43 1bqzA15 GLN 60 HG3 0.01 -0.02 -0.01 -0.04 2.39 2.33 1bqzA15 GLN 60 HE21 0.01 0.02 0.00 -0.04 6.97 6.96 1bqzA15 GLN 60 HE22 0.02 0.00 -0.00 -0.04 7.69 7.66 1bqzA15 LYS 61 H -0.02 0.18 0.17 -0.55 8.42 8.19 1bqzA15 LYS 61 HA 0.27 -0.02 0.60 -0.75 4.32 4.43 1bqzA15 LYS 61 HB2 -0.59 -0.03 0.23 -0.04 1.87 1.43 1bqzA15 LYS 61 HB3 -0.24 -0.07 0.17 -0.04 1.79 1.62 1bqzA15 LYS 61 HG2 -0.11 0.04 0.30 -0.04 1.46 1.65 1bqzA15 LYS 61 HG3 -0.20 0.15 0.26 -0.04 1.46 1.62 1bqzA15 LYS 61 HD2 -0.00 0.01 0.04 -0.04 1.69 1.70 1bqzA15 LYS 61 HD3 0.03 -0.17 -0.00 -0.04 1.68 1.49 1bqzA15 LYS 61 HE2 -0.00 -0.03 0.05 -0.04 2.99 2.97 1bqzA15 LYS 61 HE3 -0.03 -0.09 0.12 -0.04 2.99 2.95 1bqzA15 ARG 62 H 0.01 0.48 -0.19 -0.55 8.46 8.21 1bqzA15 ARG 62 HA 0.21 0.03 0.65 -0.75 4.34 4.48 1bqzA15 ARG 62 HB2 0.10 0.04 0.20 -0.04 1.90 2.20 1bqzA15 ARG 62 HB3 0.01 -0.22 -0.02 -0.04 1.80 1.53 1bqzA15 ARG 62 HG2 0.03 -0.02 -0.14 -0.04 1.67 1.51 1bqzA15 ARG 62 HG3 0.05 0.02 -0.38 -0.04 1.67 1.32 1bqzA15 ARG 62 HD2 0.02 0.21 -0.11 -0.04 3.22 3.29 1bqzA15 ARG 62 HD3 0.01 -0.21 -0.55 -0.04 3.22 2.42 1bqzA15 ALA 63 H 0.06 0.26 -0.28 -0.55 8.40 7.90 1bqzA15 ALA 63 HA 0.05 0.12 0.63 -0.75 4.34 4.38 1bqzA15 ALA 63 HB3 0.03 0.02 0.15 -0.04 1.41 1.57 1bqzA15 ALA 64 H 0.13 0.21 -0.26 -0.55 8.40 7.93 1bqzA15 ALA 64 HA 0.04 0.08 0.62 -0.75 4.34 4.33 1bqzA15 ALA 64 HB3 0.10 0.03 0.11 -0.04 1.41 1.61 1bqzA15 TYR 65 H 0.37 0.41 -0.15 -0.55 8.29 8.37 1bqzA15 TYR 65 HA -0.29 0.01 0.48 -0.75 4.56 4.00 1bqzA15 TYR 65 HB2 -0.04 0.35 0.22 -0.04 3.06 3.55 1bqzA15 TYR 65 HB3 -0.27 -0.09 0.06 -0.04 2.98 2.64 1bqzA15 TYR 65 HD2 0.00 -0.09 0.13 -0.04 7.15 7.15 1bqzA15 TYR 65 HE2 0.03 -0.03 0.03 -0.04 6.85 6.83 1bqzA15 ASP 66 H 0.01 0.18 -0.51 -0.55 8.40 7.53 1bqzA15 ASP 66 HA -0.15 0.24 0.11 -0.75 4.63 4.08 1bqzA15 ASP 66 HB2 -0.00 -0.01 0.10 -0.04 2.71 2.75 1bqzA15 ASP 66 HB3 0.00 0.20 0.13 -0.04 2.70 2.99 1bqzA15 GLN 67 H 0.04 0.15 -0.69 -0.55 8.47 7.42 1bqzA15 GLN 67 HA 0.14 0.21 0.71 -0.75 4.36 4.67 1bqzA15 GLN 67 HB2 0.21 -0.01 -0.07 -0.04 2.15 2.24 1bqzA15 GLN 67 HB3 0.17 0.04 -0.12 -0.04 2.02 2.06 1bqzA15 GLN 67 HG2 0.06 0.07 -0.08 -0.04 2.40 2.40 1bqzA15 GLN 67 HG3 0.06 -0.12 -0.13 -0.04 2.39 2.16 1bqzA15 GLN 67 HE21 -0.01 -0.04 -0.01 -0.04 6.97 6.87 1bqzA15 GLN 67 HE22 0.03 0.06 -0.01 -0.04 7.69 7.73 1bqzA15 TYR 68 H 0.04 0.34 -0.37 -0.55 8.29 7.75 1bqzA15 TYR 68 HA -0.19 -0.07 0.35 -0.75 4.56 3.89 1bqzA15 TYR 68 HB2 -0.05 0.05 -0.60 -0.04 3.06 2.41 1bqzA15 TYR 68 HB3 -0.08 -0.04 0.19 -0.04 2.98 3.01 1bqzA15 TYR 68 HD2 -0.06 0.07 -0.01 -0.04 7.15 7.12 1bqzA15 TYR 68 HE2 0.03 -0.05 0.02 -0.04 6.85 6.80 1bqzA15 GLY 69 H -0.00 0.17 -0.62 -0.55 8.43 7.43 1bqzA15 GLY 69 HA2 0.02 -0.04 0.37 -0.51 4.01 3.84 1bqzA15 GLY 69 HA3 -0.10 0.13 0.72 -0.51 4.01 4.24 1bqzA15 HIS 70 H 0.26 0.16 0.13 -0.55 8.41 8.41 1bqzA15 HIS 70 HA 0.09 0.11 0.33 -0.75 4.63 4.40 1bqzA15 HIS 70 HB2 0.01 0.05 0.06 -0.04 3.26 3.34 1bqzA15 HIS 70 HB3 -0.01 0.04 0.15 -0.04 3.20 3.33 1bqzA15 HIS 70 HD2 0.03 0.02 -0.18 -0.04 6.97 6.79 1bqzA15 HIS 70 HE1 0.00 0.04 0.02 -0.04 7.75 7.77 1bqzA15 ALA 71 H -0.83 0.00 -0.75 -0.55 8.40 6.27 1bqzA15 ALA 71 HA -0.13 -0.09 0.38 -0.75 4.34 3.74 1bqzA15 ALA 71 HB3 -0.21 0.02 -0.00 -0.04 1.41 1.17 1bqzA15 ALA 72 H -0.01 0.89 -0.31 -0.55 8.40 8.42 1bqzA15 ALA 72 HA -0.04 0.05 0.36 -0.75 4.34 3.96 1bqzA15 ALA 72 HB3 0.04 0.03 0.04 -0.04 1.41 1.47 1bqzA15 PHE 73 H 0.19 0.62 -0.53 -0.55 8.34 8.06 1bqzA15 PHE 73 HA 0.00 0.13 0.78 -0.75 4.62 4.77 1bqzA15 PHE 73 HB2 0.04 0.10 0.17 -0.04 3.15 3.41 1bqzA15 PHE 73 HB3 0.03 -0.07 0.02 -0.04 3.06 3.00 1bqzA15 PHE 73 HD2 0.02 -0.00 -0.02 -0.04 7.28 7.23 1bqzA15 PHE 73 HE2 0.01 -0.02 -0.01 -0.04 7.38 7.32 1bqzA15 PHE 73 HZ 0.01 -0.03 -0.01 -0.04 7.32 7.25 1bqzA15 GLU 74 H 0.09 0.23 -0.04 -0.55 8.60 8.33 1bqzA15 GLU 74 HA 0.06 0.14 0.78 -0.75 4.29 4.51 1bqzA15 GLU 74 HB2 0.10 -0.12 0.06 -0.04 2.09 2.08 1bqzA15 GLU 74 HB3 0.07 -0.03 0.03 -0.04 1.99 2.02 1bqzA15 GLU 74 HG2 0.16 0.37 -0.47 -0.04 2.34 2.36 1bqzA15 GLU 74 HG3 0.19 -0.03 -0.37 -0.04 2.34 2.08 1bqzA15 GLN 75 H 0.02 -0.02 0.32 -0.55 8.47 8.25 1bqzA15 GLN 75 HA 0.00 0.13 0.68 -0.75 4.36 4.42 1bqzA15 GLN 75 HB2 -0.04 -0.04 0.16 -0.04 2.15 2.18 1bqzA15 GLN 75 HB3 -0.01 -0.15 0.19 -0.04 2.02 2.01 1bqzA15 GLN 75 HG2 0.03 0.02 -0.15 -0.04 2.40 2.26 1bqzA15 GLN 75 HG3 0.03 -0.04 0.06 -0.04 2.39 2.39 1bqzA15 GLN 75 HE21 0.06 -0.00 -0.02 -0.04 6.97 6.97 1bqzA15 GLN 75 HE22 0.04 0.01 -0.00 -0.04 7.69 7.69 1bqzA15 GLY 76 H -0.02 -0.07 0.09 -0.55 8.43 7.88 1bqzA15 GLY 76 HA2 -0.04 0.03 0.22 -0.51 4.01 3.72 1bqzA15 GLY 76 HA3 -0.04 0.19 0.50 -0.51 4.01 4.16 1bqzA15 GLY 77 H -0.02 0.06 0.08 -0.55 8.43 8.00 1bqzA15 GLY 77 HA2 -0.01 0.04 0.20 -0.51 4.01 3.73 1bqzA15 GLY 77 HA3 -0.02 0.29 0.72 -0.51 4.01 4.50