============================================================================= 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 -0.065 7.949 -0.999 -99.200 -91.000 TYR 6 0.840 6.362 5.176 -2.966 -99.200 -91.000 TYR 24 0.840 -1.514 -5.374 -1.343 -99.200 -91.000 TYR 31 0.840 -3.179 -6.617 3.565 -99.200 -91.000 HIS 32 0.900 -3.726 -14.674 4.513 -99.200 -91.000 PHE 46 1.000 -8.341 -4.711 1.183 -99.200 -91.000 TYR 53 0.840 -0.972 -3.322 -5.276 -99.200 -91.000 TYR 65 0.840 7.209 12.076 -2.717 -99.200 -91.000 TYR 68 0.840 6.308 21.956 -5.471 -99.200 -91.000 HIS 70 0.900 4.666 19.972 1.736 -99.200 -91.000 PHE 73 1.000 1.944 25.076 -8.784 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xblA5 ALA 2 HA -0.00 -0.09 0.16 -0.75 4.34 3.65 1xblA5 ALA 2 HB3 -0.03 -0.01 0.10 -0.04 1.41 1.43 1xblA5 LYS 3 H 0.00 0.06 0.03 -0.55 8.42 7.96 1xblA5 LYS 3 HA -0.01 -0.05 0.34 -0.75 4.32 3.85 1xblA5 LYS 3 HB2 -0.03 0.16 0.11 -0.04 1.87 2.08 1xblA5 LYS 3 HB3 -0.03 -0.09 0.03 -0.04 1.79 1.67 1xblA5 LYS 3 HG2 -0.01 -0.01 -0.00 -0.04 1.46 1.40 1xblA5 LYS 3 HG3 -0.01 0.02 -0.26 -0.04 1.46 1.17 1xblA5 LYS 3 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 1xblA5 LYS 3 HD3 -0.01 0.00 -0.04 -0.04 1.68 1.59 1xblA5 LYS 3 HE2 -0.03 -0.02 -0.06 -0.04 2.99 2.85 1xblA5 LYS 3 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1xblA5 GLN 4 H -0.04 0.13 0.05 -0.55 8.47 8.07 1xblA5 GLN 4 HA -0.10 0.22 0.85 -0.75 4.36 4.57 1xblA5 GLN 4 HB2 -0.09 -0.06 0.13 -0.04 2.15 2.09 1xblA5 GLN 4 HB3 -0.04 -0.01 0.13 -0.04 2.02 2.07 1xblA5 GLN 4 HG2 -0.46 -0.01 -0.02 -0.04 2.40 1.87 1xblA5 GLN 4 HG3 -1.04 0.07 0.04 -0.04 2.39 1.43 1xblA5 GLN 4 HE21 0.05 0.35 -0.64 -0.04 6.97 6.68 1xblA5 GLN 4 HE22 0.10 0.02 -0.27 -0.04 7.69 7.50 1xblA5 ASP 5 H -0.11 0.34 0.05 -0.55 8.40 8.14 1xblA5 ASP 5 HA -0.21 -0.01 0.46 -0.75 4.63 4.12 1xblA5 ASP 5 HB2 -0.27 0.11 0.12 -0.04 2.71 2.63 1xblA5 ASP 5 HB3 -0.60 0.09 0.08 -0.04 2.70 2.24 1xblA5 TYR 6 H -0.32 0.16 0.14 -0.55 8.29 7.71 1xblA5 TYR 6 HA -0.08 0.03 0.42 -0.75 4.56 4.18 1xblA5 TYR 6 HB2 -0.47 0.17 0.22 -0.04 3.06 2.94 1xblA5 TYR 6 HB3 -0.24 0.06 0.08 -0.04 2.98 2.83 1xblA5 TYR 6 HD2 -0.12 0.05 -0.07 -0.04 7.15 6.97 1xblA5 TYR 6 HE2 -0.01 0.05 -0.04 -0.04 6.85 6.81 1xblA5 TYR 7 H 0.06 0.74 -0.49 -0.55 8.29 8.05 1xblA5 TYR 7 HA 0.04 0.02 0.33 -0.75 4.56 4.20 1xblA5 TYR 7 HB2 -0.07 0.09 0.10 -0.04 3.06 3.13 1xblA5 TYR 7 HB3 -0.03 0.17 0.11 -0.04 2.98 3.19 1xblA5 TYR 7 HD2 -0.08 -0.02 -0.00 -0.04 7.15 7.01 1xblA5 TYR 7 HE2 -0.03 0.09 -0.08 -0.04 6.85 6.80 1xblA5 GLU 8 H 0.06 0.42 -0.08 -0.55 8.60 8.45 1xblA5 GLU 8 HA 0.04 0.11 0.64 -0.75 4.29 4.32 1xblA5 GLU 8 HB2 -0.01 0.16 0.04 -0.04 2.09 2.24 1xblA5 GLU 8 HB3 -0.01 -0.01 -0.08 -0.04 1.99 1.85 1xblA5 GLU 8 HG2 0.00 0.01 0.04 -0.04 2.34 2.35 1xblA5 GLU 8 HG3 -0.01 -0.03 -0.02 -0.04 2.34 2.24 1xblA5 ILE 9 H 0.01 -0.08 -0.36 -0.55 8.25 7.27 1xblA5 ILE 9 HA 0.02 0.05 0.18 -0.75 4.18 3.68 1xblA5 ILE 9 HB 0.04 0.09 0.14 -0.04 1.89 2.12 1xblA5 ILE 9 HG12 -0.02 0.06 -0.00 -0.04 1.49 1.49 1xblA5 ILE 9 HG13 -0.05 -0.16 0.05 -0.04 1.21 1.01 1xblA5 ILE 9 HG23 0.03 0.03 -0.22 -0.04 0.93 0.72 1xblA5 ILE 9 HD13 -0.05 0.00 0.07 -0.04 0.88 0.86 1xblA5 LEU 10 H 0.09 0.52 -0.14 -0.55 8.37 8.29 1xblA5 LEU 10 HA 0.11 0.05 0.47 -0.75 4.35 4.22 1xblA5 LEU 10 HB2 0.13 0.03 0.02 -0.04 1.64 1.78 1xblA5 LEU 10 HB3 0.12 -0.07 -0.15 -0.04 1.64 1.50 1xblA5 LEU 10 HG 0.20 0.01 -0.07 -0.04 1.64 1.75 1xblA5 LEU 10 HD13 0.12 0.00 -0.07 -0.04 0.93 0.94 1xblA5 LEU 10 HD23 0.14 -0.01 -0.07 -0.04 0.89 0.91 1xblA5 GLY 11 H 0.09 0.36 -0.25 -0.55 8.43 8.09 1xblA5 GLY 11 HA2 0.05 -0.02 0.40 -0.51 4.01 3.93 1xblA5 GLY 11 HA3 0.04 0.06 0.44 -0.51 4.01 4.04 1xblA5 VAL 12 H 0.08 0.46 0.18 -0.55 8.24 8.41 1xblA5 VAL 12 HA 0.04 0.14 0.73 -0.75 4.13 4.29 1xblA5 VAL 12 HB 0.09 0.03 -0.20 -0.04 2.12 2.00 1xblA5 VAL 12 HG13 0.18 0.01 -0.09 -0.04 0.97 1.03 1xblA5 VAL 12 HG23 0.05 -0.01 -0.15 -0.04 0.95 0.80 1xblA5 SER 13 H 0.01 0.08 0.07 -0.55 8.46 8.07 1xblA5 SER 13 HA -0.02 0.08 0.31 -0.75 4.49 4.11 1xblA5 SER 13 HB2 -0.00 -0.02 0.14 -0.04 3.95 4.03 1xblA5 SER 13 HB3 -0.02 -0.01 -0.02 -0.04 3.93 3.84 1xblA5 LYS 14 H -0.06 0.13 0.16 -0.55 8.42 8.09 1xblA5 LYS 14 HA -0.12 0.05 0.35 -0.75 4.32 3.85 1xblA5 LYS 14 HB2 -0.09 0.02 -0.04 -0.04 1.87 1.71 1xblA5 LYS 14 HB3 -0.13 0.06 0.12 -0.04 1.79 1.80 1xblA5 LYS 14 HG2 -0.06 0.05 0.05 -0.04 1.46 1.46 1xblA5 LYS 14 HG3 -0.05 -0.05 -0.01 -0.04 1.46 1.31 1xblA5 LYS 14 HD2 -0.03 0.03 -0.01 -0.04 1.69 1.63 1xblA5 LYS 14 HD3 -0.03 -0.02 -0.05 -0.04 1.68 1.54 1xblA5 LYS 14 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 1xblA5 LYS 14 HE3 -0.06 -0.04 -0.03 -0.04 2.99 2.82 1xblA5 THR 15 H -0.22 0.12 0.09 -0.55 8.28 7.72 1xblA5 THR 15 HA -1.58 0.15 0.70 -0.75 4.39 2.91 1xblA5 THR 15 HB -0.55 0.04 0.10 -0.04 4.32 3.87 1xblA5 THR 15 HG23 -0.60 0.00 -0.24 -0.04 1.22 0.34 1xblA5 ALA 16 H -0.13 0.27 -0.05 -0.55 8.40 7.94 1xblA5 ALA 16 HA -0.02 0.00 0.29 -0.75 4.34 3.86 1xblA5 ALA 16 HB3 0.03 0.01 0.08 -0.04 1.41 1.48 1xblA5 GLU 17 H 0.03 0.05 0.19 -0.55 8.60 8.34 1xblA5 GLU 17 HA 0.08 0.22 0.63 -0.75 4.29 4.46 1xblA5 GLU 17 HB2 0.03 0.12 0.17 -0.04 2.09 2.38 1xblA5 GLU 17 HB3 0.04 -0.12 0.08 -0.04 1.99 1.95 1xblA5 GLU 17 HG2 0.04 -0.17 0.08 -0.04 2.34 2.25 1xblA5 GLU 17 HG3 0.04 0.13 0.13 -0.04 2.34 2.60 1xblA5 GLU 18 H 0.07 0.29 0.15 -0.55 8.60 8.56 1xblA5 GLU 18 HA 0.11 0.13 0.17 -0.75 4.29 3.95 1xblA5 GLU 18 HB2 0.07 0.01 0.02 -0.04 2.09 2.14 1xblA5 GLU 18 HB3 0.13 0.05 0.07 -0.04 1.99 2.20 1xblA5 GLU 18 HG2 0.05 -0.02 0.10 -0.04 2.34 2.43 1xblA5 GLU 18 HG3 0.05 0.08 0.02 -0.04 2.34 2.46 1xblA5 ARG 19 H 0.05 0.05 -0.45 -0.55 8.46 7.55 1xblA5 ARG 19 HA 0.03 0.13 0.39 -0.75 4.34 4.13 1xblA5 ARG 19 HB2 0.03 -0.01 0.07 -0.04 1.90 1.94 1xblA5 ARG 19 HB3 0.03 -0.01 0.01 -0.04 1.80 1.79 1xblA5 ARG 19 HG2 0.02 0.02 -0.01 -0.04 1.67 1.67 1xblA5 ARG 19 HG3 0.02 0.02 -0.04 -0.04 1.67 1.64 1xblA5 ARG 19 HD2 0.03 0.02 0.03 -0.04 3.22 3.26 1xblA5 ARG 19 HD3 0.03 -0.04 -0.00 -0.04 3.22 3.17 1xblA5 GLU 20 H 0.04 0.22 -0.06 -0.55 8.60 8.26 1xblA5 GLU 20 HA 0.03 0.16 0.68 -0.75 4.29 4.40 1xblA5 GLU 20 HB2 0.02 0.00 0.09 -0.04 2.09 2.16 1xblA5 GLU 20 HB3 0.03 0.02 0.08 -0.04 1.99 2.09 1xblA5 GLU 20 HG2 0.03 -0.02 -0.03 -0.04 2.34 2.28 1xblA5 GLU 20 HG3 0.02 0.02 0.12 -0.04 2.34 2.47 1xblA5 ILE 21 H 0.06 0.42 -0.23 -0.55 8.25 7.95 1xblA5 ILE 21 HA 0.08 0.02 0.29 -0.75 4.18 3.81 1xblA5 ILE 21 HB 0.08 -0.05 0.00 -0.04 1.89 1.89 1xblA5 ILE 21 HG12 0.13 -0.03 -0.29 -0.04 1.49 1.26 1xblA5 ILE 21 HG13 0.16 0.01 -0.39 -0.04 1.21 0.94 1xblA5 ILE 21 HG23 0.08 0.01 -0.17 -0.04 0.93 0.81 1xblA5 ILE 21 HD13 0.21 0.00 -0.12 -0.04 0.88 0.93 1xblA5 ARG 22 H 0.02 0.60 -0.33 -0.55 8.46 8.20 1xblA5 ARG 22 HA -0.11 0.00 0.32 -0.75 4.34 3.80 1xblA5 ARG 22 HB2 0.01 0.19 0.17 -0.04 1.90 2.23 1xblA5 ARG 22 HB3 0.01 0.01 -0.02 -0.04 1.80 1.76 1xblA5 ARG 22 HG2 0.02 -0.01 0.01 -0.04 1.67 1.64 1xblA5 ARG 22 HG3 -0.01 -0.04 0.05 -0.04 1.67 1.63 1xblA5 ARG 22 HD2 -0.07 0.01 0.02 -0.04 3.22 3.14 1xblA5 ARG 22 HD3 0.04 -0.02 -0.01 -0.04 3.22 3.19 1xblA5 LYS 23 H 0.03 0.27 -0.37 -0.55 8.42 7.78 1xblA5 LYS 23 HA 0.02 0.03 0.53 -0.75 4.32 4.14 1xblA5 LYS 23 HB2 0.02 0.10 0.22 -0.04 1.87 2.17 1xblA5 LYS 23 HB3 0.02 -0.00 0.00 -0.04 1.79 1.76 1xblA5 LYS 23 HG2 0.01 -0.02 0.04 -0.04 1.46 1.46 1xblA5 LYS 23 HG3 0.01 -0.01 0.05 -0.04 1.46 1.47 1xblA5 LYS 23 HD2 0.02 -0.03 -0.05 -0.04 1.69 1.58 1xblA5 LYS 23 HD3 0.02 0.11 0.09 -0.04 1.68 1.86 1xblA5 LYS 23 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 1xblA5 LYS 23 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 1xblA5 ALA 24 H 0.05 0.42 -0.05 -0.55 8.40 8.28 1xblA5 ALA 24 HA 0.04 0.03 0.31 -0.75 4.34 3.97 1xblA5 ALA 24 HB3 0.08 0.06 -0.08 -0.04 1.41 1.42 1xblA5 TYR 25 H 0.13 0.68 -0.21 -0.55 8.29 8.33 1xblA5 TYR 25 HA 0.09 -0.00 0.37 -0.75 4.56 4.26 1xblA5 TYR 25 HB2 -0.25 0.03 0.03 -0.04 3.06 2.83 1xblA5 TYR 25 HB3 -0.20 0.10 0.11 -0.04 2.98 2.95 1xblA5 TYR 25 HD2 -0.06 0.02 -0.08 -0.04 7.15 6.99 1xblA5 TYR 25 HE2 0.12 -0.03 -0.22 -0.04 6.85 6.69 1xblA5 LYS 26 H 0.06 0.71 -0.03 -0.55 8.42 8.60 1xblA5 LYS 26 HA -0.09 -0.02 0.39 -0.75 4.32 3.84 1xblA5 LYS 26 HB2 -0.01 -0.08 0.08 -0.04 1.87 1.82 1xblA5 LYS 26 HB3 0.03 0.11 0.14 -0.04 1.79 2.03 1xblA5 LYS 26 HG2 0.00 0.14 0.15 -0.04 1.46 1.72 1xblA5 LYS 26 HG3 -0.02 -0.03 -0.30 -0.04 1.46 1.08 1xblA5 LYS 26 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.60 1xblA5 LYS 26 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.58 1xblA5 LYS 26 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1xblA5 LYS 26 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.89 1xblA5 ARG 27 H -0.01 0.67 -0.21 -0.55 8.46 8.36 1xblA5 ARG 27 HA -0.05 -0.00 0.54 -0.75 4.34 4.08 1xblA5 ARG 27 HB2 0.01 0.17 0.22 -0.04 1.90 2.26 1xblA5 ARG 27 HB3 -0.01 -0.06 0.07 -0.04 1.80 1.76 1xblA5 ARG 27 HG2 -0.01 -0.07 0.02 -0.04 1.67 1.57 1xblA5 ARG 27 HG3 -0.00 0.14 0.02 -0.04 1.67 1.79 1xblA5 ARG 27 HD2 0.01 -0.09 -0.11 -0.04 3.22 2.98 1xblA5 ARG 27 HD3 0.01 0.07 -0.05 -0.04 3.22 3.20 1xblA5 LEU 28 H 0.01 0.74 0.08 -0.55 8.37 8.66 1xblA5 LEU 28 HA 0.02 -0.03 0.39 -0.75 4.35 3.97 1xblA5 LEU 28 HB2 0.17 0.15 0.18 -0.04 1.64 2.10 1xblA5 LEU 28 HB3 0.31 -0.14 0.03 -0.04 1.64 1.81 1xblA5 LEU 28 HG 0.06 -0.00 0.12 -0.04 1.64 1.78 1xblA5 LEU 28 HD13 0.10 0.04 0.08 -0.04 0.93 1.11 1xblA5 LEU 28 HD23 0.09 -0.04 0.05 -0.04 0.89 0.95 1xblA5 ALA 29 H -0.27 0.57 -0.40 -0.55 8.40 7.75 1xblA5 ALA 29 HA -2.11 -0.09 0.27 -0.75 4.34 1.66 1xblA5 ALA 29 HB3 -0.40 0.06 0.04 -0.04 1.41 1.07 1xblA5 MET 30 H -0.21 0.62 -0.39 -0.55 8.47 7.94 1xblA5 MET 30 HA -0.34 -0.03 0.42 -0.75 4.52 3.81 1xblA5 MET 30 HB2 -0.16 -0.10 0.11 -0.04 2.15 1.96 1xblA5 MET 30 HB3 -0.14 0.11 0.21 -0.04 2.03 2.17 1xblA5 MET 30 HG2 -0.08 0.09 0.05 -0.04 2.63 2.64 1xblA5 MET 30 HG3 -0.09 -0.07 -0.24 -0.04 2.56 2.12 1xblA5 MET 30 HE3 -0.05 -0.02 0.04 -0.04 2.10 2.03 1xblA5 LYS 31 H -0.13 0.54 -0.30 -0.55 8.42 7.98 1xblA5 LYS 31 HA -0.03 0.05 0.69 -0.75 4.32 4.27 1xblA5 LYS 31 HB2 0.04 0.23 0.24 -0.04 1.87 2.34 1xblA5 LYS 31 HB3 0.07 -0.08 0.05 -0.04 1.79 1.79 1xblA5 LYS 31 HG2 0.02 -0.07 0.04 -0.04 1.46 1.41 1xblA5 LYS 31 HG3 -0.02 -0.00 -0.02 -0.04 1.46 1.38 1xblA5 LYS 31 HD2 0.04 -0.01 0.03 -0.04 1.69 1.71 1xblA5 LYS 31 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 1xblA5 LYS 31 HE2 -0.01 0.11 0.06 -0.04 2.99 3.12 1xblA5 LYS 31 HE3 0.02 0.00 0.01 -0.04 2.99 2.98 1xblA5 TYR 32 H -0.05 0.37 0.07 -0.55 8.29 8.14 1xblA5 TYR 32 HA 0.04 0.01 0.27 -0.75 4.56 4.13 1xblA5 TYR 32 HB2 0.11 0.05 0.18 -0.04 3.06 3.36 1xblA5 TYR 32 HB3 0.06 -0.09 0.03 -0.04 2.98 2.94 1xblA5 TYR 32 HD2 0.03 0.00 -0.12 -0.04 7.15 7.02 1xblA5 TYR 32 HE2 -0.10 -0.01 -0.14 -0.04 6.85 6.56 1xblA5 HIS 33 H -0.08 0.27 -0.87 -0.55 8.41 7.18 1xblA5 HIS 33 HA -0.21 0.01 0.40 -0.75 4.63 4.07 1xblA5 HIS 33 HB2 -0.15 0.27 -0.00 -0.04 3.26 3.34 1xblA5 HIS 33 HB3 -0.08 -0.17 -0.05 -0.04 3.20 2.85 1xblA5 HIS 33 HD2 -0.22 0.05 -0.16 -0.04 6.97 6.59 1xblA5 HIS 33 HE1 -0.05 -0.05 -0.03 -0.04 7.75 7.57 1xblA5 PRO 34 HA -0.06 0.11 0.54 -0.51 4.44 4.52 1xblA5 PRO 34 HB2 -0.11 -0.04 0.24 -0.04 2.28 2.33 1xblA5 PRO 34 HB3 -0.15 0.07 0.14 -0.04 2.02 2.05 1xblA5 PRO 34 HG2 -0.23 -0.01 0.07 -0.04 2.03 1.83 1xblA5 PRO 34 HG3 -0.20 0.04 0.10 -0.04 2.03 1.92 1xblA5 PRO 34 HD2 -0.73 0.09 0.09 -0.04 3.68 3.09 1xblA5 PRO 34 HD3 -0.27 0.16 0.20 -0.04 3.65 3.70 1xblA5 ASP 35 H 0.03 0.71 -0.42 -0.55 8.40 8.17 1xblA5 ASP 35 HA 0.03 0.13 0.45 -0.75 4.63 4.48 1xblA5 ASP 35 HB2 0.13 0.10 -0.01 -0.04 2.71 2.88 1xblA5 ASP 35 HB3 0.04 -0.02 0.15 -0.04 2.70 2.83 1xblA5 ARG 36 H -0.02 0.58 0.10 -0.55 8.46 8.57 1xblA5 ARG 36 HA -0.01 0.03 0.22 -0.75 4.34 3.83 1xblA5 ARG 36 HB2 -0.00 0.01 0.17 -0.04 1.90 2.04 1xblA5 ARG 36 HB3 -0.01 -0.01 0.09 -0.04 1.80 1.83 1xblA5 ARG 36 HG2 0.00 0.14 -0.04 -0.04 1.67 1.74 1xblA5 ARG 36 HG3 0.00 -0.03 -0.02 -0.04 1.67 1.58 1xblA5 ARG 36 HD2 0.01 -0.02 -0.53 -0.04 3.22 2.64 1xblA5 ARG 36 HD3 0.00 -0.01 -0.11 -0.04 3.22 3.06 1xblA5 ASN 37 H -0.01 -0.02 -0.60 -0.55 8.53 7.36 1xblA5 ASN 37 HA 0.00 -0.00 0.25 -0.75 4.76 4.26 1xblA5 ASN 37 HB2 0.00 0.05 0.03 -0.04 2.88 2.91 1xblA5 ASN 37 HB3 -0.02 -0.05 -0.00 -0.04 2.79 2.68 1xblA5 ASN 37 HD21 -0.01 -0.16 -0.38 -0.04 7.03 6.43 1xblA5 ASN 37 HD22 -0.01 0.01 -0.18 -0.04 7.74 7.53 1xblA5 GLN 38 H 0.01 0.03 -0.07 -0.55 8.47 7.90 1xblA5 GLN 38 HA 0.01 0.13 0.17 -0.75 4.36 3.92 1xblA5 GLN 38 HB2 0.02 0.03 0.10 -0.04 2.15 2.26 1xblA5 GLN 38 HB3 0.01 -0.20 0.12 -0.04 2.02 1.91 1xblA5 GLN 38 HG2 0.01 0.14 0.07 -0.04 2.40 2.58 1xblA5 GLN 38 HG3 0.01 -0.01 0.08 -0.04 2.39 2.43 1xblA5 GLN 38 HE21 0.01 0.57 0.06 -0.04 6.97 7.57 1xblA5 GLN 38 HE22 0.00 -0.09 0.01 -0.04 7.69 7.57 1xblA5 GLY 39 H 0.01 0.11 0.15 -0.55 8.43 8.15 1xblA5 GLY 39 HA2 0.01 0.10 0.38 -0.51 4.01 3.99 1xblA5 GLY 39 HA3 0.01 -0.01 0.34 -0.51 4.01 3.83 1xblA5 ASP 40 H 0.02 0.04 -0.30 -0.55 8.40 7.60 1xblA5 ASP 40 HA 0.02 -0.01 0.56 -0.75 4.63 4.44 1xblA5 ASP 40 HB2 0.02 0.05 0.09 -0.04 2.71 2.83 1xblA5 ASP 40 HB3 0.03 0.08 0.07 -0.04 2.70 2.84 1xblA5 LYS 41 H 0.02 0.16 0.30 -0.55 8.42 8.35 1xblA5 LYS 41 HA 0.03 0.25 0.76 -0.75 4.32 4.60 1xblA5 LYS 41 HB2 0.02 -0.01 0.16 -0.04 1.87 2.00 1xblA5 LYS 41 HB3 0.02 -0.05 0.07 -0.04 1.79 1.79 1xblA5 LYS 41 HG2 0.02 0.07 0.01 -0.04 1.46 1.52 1xblA5 LYS 41 HG3 0.02 0.20 0.03 -0.04 1.46 1.66 1xblA5 LYS 41 HD2 0.01 0.03 0.02 -0.04 1.69 1.72 1xblA5 LYS 41 HD3 0.01 -0.03 0.04 -0.04 1.68 1.67 1xblA5 LYS 41 HE2 0.01 -0.00 0.01 -0.04 2.99 2.98 1xblA5 LYS 41 HE3 0.02 -0.05 0.02 -0.04 2.99 2.93 1xblA5 GLU 42 H 0.03 0.09 -0.02 -0.55 8.60 8.15 1xblA5 GLU 42 HA 0.04 0.08 0.48 -0.75 4.29 4.13 1xblA5 GLU 42 HB2 0.03 0.02 0.05 -0.04 2.09 2.15 1xblA5 GLU 42 HB3 0.02 0.06 0.10 -0.04 1.99 2.13 1xblA5 GLU 42 HG2 0.03 -0.04 0.06 -0.04 2.34 2.34 1xblA5 GLU 42 HG3 0.04 0.04 -0.15 -0.04 2.34 2.22 1xblA5 ALA 43 H 0.05 0.06 -0.70 -0.55 8.40 7.26 1xblA5 ALA 43 HA 0.11 0.03 0.26 -0.75 4.34 3.98 1xblA5 ALA 43 HB3 0.07 0.08 -0.04 -0.04 1.41 1.48 1xblA5 GLU 44 H 0.07 0.47 -0.46 -0.55 8.60 8.14 1xblA5 GLU 44 HA 0.19 0.11 0.53 -0.75 4.29 4.36 1xblA5 GLU 44 HB2 0.07 0.06 0.11 -0.04 2.09 2.29 1xblA5 GLU 44 HB3 0.07 0.02 0.15 -0.04 1.99 2.18 1xblA5 GLU 44 HG2 0.14 -0.04 -0.19 -0.04 2.34 2.20 1xblA5 GLU 44 HG3 0.18 0.01 0.02 -0.04 2.34 2.51 1xblA5 ALA 45 H 0.07 0.22 -0.01 -0.55 8.40 8.13 1xblA5 ALA 45 HA 0.03 0.03 0.34 -0.75 4.34 3.99 1xblA5 ALA 45 HB3 0.02 0.02 0.11 -0.04 1.41 1.53 1xblA5 LYS 46 H 0.06 0.63 -0.39 -0.55 8.42 8.16 1xblA5 LYS 46 HA 0.00 0.02 0.55 -0.75 4.32 4.14 1xblA5 LYS 46 HB2 0.07 0.02 -0.12 -0.04 1.87 1.80 1xblA5 LYS 46 HB3 0.11 0.12 0.05 -0.04 1.79 2.03 1xblA5 LYS 46 HG2 0.10 0.02 -0.05 -0.04 1.46 1.49 1xblA5 LYS 46 HG3 0.04 -0.02 0.02 -0.04 1.46 1.45 1xblA5 LYS 46 HD2 0.05 -0.05 -0.11 -0.04 1.69 1.54 1xblA5 LYS 46 HD3 0.04 0.03 -0.04 -0.04 1.68 1.68 1xblA5 LYS 46 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.94 1xblA5 LYS 46 HE3 0.03 -0.02 -0.13 -0.04 2.99 2.84 1xblA5 PHE 47 H 0.14 0.67 0.00 -0.55 8.34 8.59 1xblA5 PHE 47 HA -0.76 -0.02 0.47 -0.75 4.62 3.56 1xblA5 PHE 47 HB2 -0.00 0.07 0.18 -0.04 3.15 3.35 1xblA5 PHE 47 HB3 -0.02 0.17 0.32 -0.04 3.06 3.50 1xblA5 PHE 47 HD2 -0.06 0.02 0.01 -0.04 7.28 7.21 1xblA5 PHE 47 HE2 0.13 -0.02 -0.04 -0.04 7.38 7.41 1xblA5 PHE 47 HZ 0.07 -0.02 -0.04 -0.04 7.32 7.30 1xblA5 LYS 48 H -0.05 0.42 -0.41 -0.55 8.42 7.83 1xblA5 LYS 48 HA -0.46 0.01 0.39 -0.75 4.32 3.50 1xblA5 LYS 48 HB2 -0.05 0.10 0.17 -0.04 1.87 2.05 1xblA5 LYS 48 HB3 -0.10 -0.05 0.01 -0.04 1.79 1.61 1xblA5 LYS 48 HG2 -0.11 -0.03 -0.03 -0.04 1.46 1.26 1xblA5 LYS 48 HG3 0.04 0.20 -0.08 -0.04 1.46 1.58 1xblA5 LYS 48 HD2 0.03 -0.06 -0.12 -0.04 1.69 1.50 1xblA5 LYS 48 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 1xblA5 LYS 48 HE2 0.03 -0.00 -0.04 -0.04 2.99 2.94 1xblA5 LYS 48 HE3 0.11 0.02 -0.08 -0.04 2.99 3.00 1xblA5 GLU 49 H -0.08 0.62 -0.00 -0.55 8.60 8.59 1xblA5 GLU 49 HA -0.04 -0.01 0.41 -0.75 4.29 3.90 1xblA5 GLU 49 HB2 -0.02 -0.08 0.11 -0.04 2.09 2.06 1xblA5 GLU 49 HB3 -0.03 0.06 0.18 -0.04 1.99 2.17 1xblA5 GLU 49 HG2 -0.03 0.12 0.26 -0.04 2.34 2.64 1xblA5 GLU 49 HG3 -0.02 0.01 -0.07 -0.04 2.34 2.22 1xblA5 ILE 50 H -0.13 0.66 -0.14 -0.55 8.25 8.09 1xblA5 ILE 50 HA 0.04 0.00 0.27 -0.75 4.18 3.74 1xblA5 ILE 50 HB -0.34 0.06 0.03 -0.04 1.89 1.60 1xblA5 ILE 50 HG12 0.02 0.08 -0.07 -0.04 1.49 1.47 1xblA5 ILE 50 HG13 -0.07 0.04 0.05 -0.04 1.21 1.19 1xblA5 ILE 50 HG23 0.18 -0.01 -0.09 -0.04 0.93 0.98 1xblA5 ILE 50 HD13 -0.09 -0.02 -0.17 -0.04 0.88 0.56 1xblA5 LYS 51 H -0.25 0.69 -0.14 -0.55 8.42 8.17 1xblA5 LYS 51 HA 0.13 0.02 0.52 -0.75 4.32 4.24 1xblA5 LYS 51 HB2 -0.40 0.04 0.11 -0.04 1.87 1.58 1xblA5 LYS 51 HB3 -0.65 0.06 0.11 -0.04 1.79 1.27 1xblA5 LYS 51 HG2 -0.18 -0.00 -0.03 -0.04 1.46 1.20 1xblA5 LYS 51 HG3 -0.19 -0.04 -0.15 -0.04 1.46 1.05 1xblA5 LYS 51 HD2 -0.03 -0.08 0.10 -0.04 1.69 1.64 1xblA5 LYS 51 HD3 0.26 0.03 -0.00 -0.04 1.68 1.92 1xblA5 LYS 51 HE2 -0.17 -0.03 -0.02 -0.04 2.99 2.72 1xblA5 LYS 51 HE3 -0.27 -0.01 -0.04 -0.04 2.99 2.64 1xblA5 GLU 52 H -0.14 0.72 -0.13 -0.55 8.60 8.50 1xblA5 GLU 52 HA -0.11 -0.02 0.49 -0.75 4.29 3.89 1xblA5 GLU 52 HB2 -0.08 0.06 0.14 -0.04 2.09 2.18 1xblA5 GLU 52 HB3 -0.02 0.10 0.22 -0.04 1.99 2.25 1xblA5 GLU 52 HG2 0.03 -0.01 -0.00 -0.04 2.34 2.32 1xblA5 GLU 52 HG3 0.01 -0.04 -0.15 -0.04 2.34 2.12 1xblA5 ALA 53 H 0.02 0.65 -0.11 -0.55 8.40 8.41 1xblA5 ALA 53 HA 0.03 -0.04 0.34 -0.75 4.34 3.92 1xblA5 ALA 53 HB3 0.11 0.03 0.17 -0.04 1.41 1.68 1xblA5 TYR 54 H 0.09 0.62 -0.19 -0.55 8.29 8.25 1xblA5 TYR 54 HA -0.13 -0.02 0.37 -0.75 4.56 4.03 1xblA5 TYR 54 HB2 -0.20 0.04 0.09 -0.04 3.06 2.95 1xblA5 TYR 54 HB3 -0.30 0.09 0.19 -0.04 2.98 2.92 1xblA5 TYR 54 HD2 -0.63 -0.01 0.00 -0.04 7.15 6.47 1xblA5 TYR 54 HE2 -0.20 -0.03 -0.04 -0.04 6.85 6.54 1xblA5 GLU 55 H -0.20 0.67 -0.18 -0.55 8.60 8.34 1xblA5 GLU 55 HA -0.40 -0.03 0.45 -0.75 4.29 3.55 1xblA5 GLU 55 HB2 -0.23 -0.04 0.10 -0.04 2.09 1.88 1xblA5 GLU 55 HB3 -0.18 0.19 0.29 -0.04 1.99 2.24 1xblA5 GLU 55 HG2 -0.17 0.03 -0.19 -0.04 2.34 1.97 1xblA5 GLU 55 HG3 -0.18 -0.09 -0.09 -0.04 2.34 1.94 1xblA5 VAL 56 H -0.24 0.65 -0.20 -0.55 8.24 7.90 1xblA5 VAL 56 HA -0.27 -0.06 0.16 -0.75 4.13 3.21 1xblA5 VAL 56 HB -0.55 0.17 0.12 -0.04 2.12 1.82 1xblA5 VAL 56 HG13 -1.10 -0.05 -0.13 -0.04 0.97 -0.36 1xblA5 VAL 56 HG23 -0.42 -0.04 -0.04 -0.04 0.95 0.41 1xblA5 LEU 57 H -0.21 0.24 -0.72 -0.55 8.37 7.14 1xblA5 LEU 57 HA -0.10 0.11 0.85 -0.75 4.35 4.46 1xblA5 LEU 57 HB2 -0.01 0.06 0.11 -0.04 1.64 1.75 1xblA5 LEU 57 HB3 0.02 -0.08 0.05 -0.04 1.64 1.59 1xblA5 LEU 57 HG -0.25 0.22 -0.16 -0.04 1.64 1.41 1xblA5 LEU 57 HD13 -0.13 -0.03 -0.15 -0.04 0.93 0.58 1xblA5 LEU 57 HD23 -0.41 0.04 -0.16 -0.04 0.89 0.32 1xblA5 THR 58 H -0.22 0.48 0.16 -0.55 8.28 8.15 1xblA5 THR 58 HA -0.08 0.00 0.69 -0.75 4.39 4.25 1xblA5 THR 58 HB -0.20 -0.07 0.15 -0.04 4.32 4.15 1xblA5 THR 58 HG23 -0.22 -0.01 0.04 -0.04 1.22 0.98 1xblA5 ASP 59 H -0.15 0.44 -0.27 -0.55 8.40 7.87 1xblA5 ASP 59 HA -0.08 0.02 0.50 -0.75 4.63 4.32 1xblA5 ASP 59 HB2 -0.12 0.04 -0.39 -0.04 2.71 2.20 1xblA5 ASP 59 HB3 -0.13 0.03 -0.11 -0.04 2.70 2.45 1xblA5 SER 60 H -0.07 0.08 0.06 -0.55 8.46 7.98 1xblA5 SER 60 HA -0.07 -0.06 0.45 -0.75 4.49 4.05 1xblA5 SER 60 HB2 -0.15 0.06 -0.33 -0.04 3.95 3.49 1xblA5 SER 60 HB3 -0.18 0.22 0.27 -0.04 3.93 4.19 1xblA5 GLN 61 H -0.04 0.18 0.16 -0.55 8.47 8.22 1xblA5 GLN 61 HA -0.01 0.06 0.56 -0.75 4.36 4.21 1xblA5 GLN 61 HB2 -0.01 0.05 0.14 -0.04 2.15 2.29 1xblA5 GLN 61 HB3 -0.01 0.03 0.07 -0.04 2.02 2.07 1xblA5 GLN 61 HG2 0.01 -0.10 0.11 -0.04 2.40 2.38 1xblA5 GLN 61 HG3 0.00 0.07 0.01 -0.04 2.39 2.43 1xblA5 GLN 61 HE21 0.03 0.01 -0.10 -0.04 6.97 6.87 1xblA5 GLN 61 HE22 0.04 0.07 -0.13 -0.04 7.69 7.63 1xblA5 LYS 62 H -0.07 0.00 -0.43 -0.55 8.42 7.36 1xblA5 LYS 62 HA 0.03 0.04 0.42 -0.75 4.32 4.05 1xblA5 LYS 62 HB2 -0.26 0.07 0.04 -0.04 1.87 1.68 1xblA5 LYS 62 HB3 -0.29 0.05 0.03 -0.04 1.79 1.54 1xblA5 LYS 62 HG2 0.05 0.04 0.02 -0.04 1.46 1.54 1xblA5 LYS 62 HG3 -0.03 -0.10 0.02 -0.04 1.46 1.30 1xblA5 LYS 62 HD2 -0.12 -0.02 -0.01 -0.04 1.69 1.50 1xblA5 LYS 62 HD3 -0.16 0.03 -0.02 -0.04 1.68 1.49 1xblA5 LYS 62 HE2 0.10 0.02 -0.01 -0.04 2.99 3.05 1xblA5 LYS 62 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 1xblA5 ARG 63 H -0.06 0.37 -0.51 -0.55 8.46 7.71 1xblA5 ARG 63 HA 0.06 0.09 0.74 -0.75 4.34 4.48 1xblA5 ARG 63 HB2 -0.06 0.33 0.24 -0.04 1.90 2.37 1xblA5 ARG 63 HB3 -0.01 -0.03 0.20 -0.04 1.80 1.92 1xblA5 ARG 63 HG2 0.07 -0.04 -0.07 -0.04 1.67 1.59 1xblA5 ARG 63 HG3 0.15 -0.14 -0.14 -0.04 1.67 1.51 1xblA5 ARG 63 HD2 0.21 -0.04 -0.00 -0.04 3.22 3.35 1xblA5 ARG 63 HD3 0.12 0.01 0.04 -0.04 3.22 3.35 1xblA5 ALA 64 H 0.02 0.18 0.09 -0.55 8.40 8.15 1xblA5 ALA 64 HA 0.06 0.04 0.26 -0.75 4.34 3.95 1xblA5 ALA 64 HB3 0.03 0.02 0.12 -0.04 1.41 1.53 1xblA5 ALA 65 H 0.06 0.66 -0.42 -0.55 8.40 8.16 1xblA5 ALA 65 HA 0.08 -0.00 0.38 -0.75 4.34 4.05 1xblA5 ALA 65 HB3 0.10 0.03 -0.11 -0.04 1.41 1.39 1xblA5 TYR 66 H 0.20 0.47 -0.19 -0.55 8.29 8.22 1xblA5 TYR 66 HA 0.13 -0.03 0.38 -0.75 4.56 4.28 1xblA5 TYR 66 HB2 0.17 0.06 0.16 -0.04 3.06 3.41 1xblA5 TYR 66 HB3 0.16 0.10 0.20 -0.04 2.98 3.40 1xblA5 TYR 66 HD2 0.12 0.08 -0.08 -0.04 7.15 7.23 1xblA5 TYR 66 HE2 0.04 0.04 -0.06 -0.04 6.85 6.83 1xblA5 ASP 67 H 0.18 0.62 -0.12 -0.55 8.40 8.54 1xblA5 ASP 67 HA 0.14 0.01 0.24 -0.75 4.63 4.26 1xblA5 ASP 67 HB2 0.12 -0.00 -0.06 -0.04 2.71 2.73 1xblA5 ASP 67 HB3 0.06 0.02 -0.03 -0.04 2.70 2.71 1xblA5 GLN 68 H 0.02 0.41 -0.44 -0.55 8.47 7.92 1xblA5 GLN 68 HA -0.02 0.03 0.48 -0.75 4.36 4.09 1xblA5 GLN 68 HB2 0.06 0.21 0.23 -0.04 2.15 2.60 1xblA5 GLN 68 HB3 0.11 -0.09 0.26 -0.04 2.02 2.26 1xblA5 GLN 68 HG2 0.03 -0.05 0.06 -0.04 2.40 2.40 1xblA5 GLN 68 HG3 0.08 -0.02 0.07 -0.04 2.39 2.48 1xblA5 GLN 68 HE21 0.31 0.44 0.14 -0.04 6.97 7.82 1xblA5 GLN 68 HE22 0.27 -0.10 -0.00 -0.04 7.69 7.82 1xblA5 TYR 69 H 0.06 0.47 0.15 -0.55 8.29 8.42 1xblA5 TYR 69 HA -0.05 0.20 0.35 -0.75 4.56 4.31 1xblA5 TYR 69 HB2 0.03 0.10 -0.19 -0.04 3.06 2.97 1xblA5 TYR 69 HB3 0.01 -0.38 -0.12 -0.04 2.98 2.45 1xblA5 TYR 69 HD2 0.05 0.12 -0.10 -0.04 7.15 7.18 1xblA5 TYR 69 HE2 -0.11 0.07 0.01 -0.04 6.85 6.78 1xblA5 GLY 70 H -0.30 0.44 0.03 -0.55 8.43 8.06 1xblA5 GLY 70 HA2 -1.66 0.06 0.43 -0.51 4.01 2.33 1xblA5 GLY 70 HA3 -0.41 0.11 0.53 -0.51 4.01 3.73 1xblA5 HIS 71 H 0.13 0.63 -0.43 -0.55 8.41 8.19 1xblA5 HIS 71 HA 0.06 0.15 0.30 -0.75 4.63 4.39 1xblA5 HIS 71 HB2 0.10 0.12 0.11 -0.04 3.26 3.56 1xblA5 HIS 71 HB3 -0.00 -0.23 0.06 -0.04 3.20 2.99 1xblA5 HIS 71 HD2 0.01 -0.00 -0.12 -0.04 6.97 6.81 1xblA5 HIS 71 HE1 0.01 -0.01 0.01 -0.04 7.75 7.73 1xblA5 ALA 72 H 0.15 -0.05 -0.15 -0.55 8.40 7.80 1xblA5 ALA 72 HA 0.12 0.21 0.25 -0.75 4.34 4.16 1xblA5 ALA 72 HB3 0.09 0.05 -0.04 -0.04 1.41 1.46 1xblA5 ALA 73 H 0.17 0.16 -0.12 -0.55 8.40 8.06 1xblA5 ALA 73 HA 0.19 0.11 0.47 -0.75 4.34 4.35 1xblA5 ALA 73 HB3 0.10 0.03 -0.09 -0.04 1.41 1.41 1xblA5 PHE 74 H 0.03 0.13 -1.33 -0.55 8.34 6.62 1xblA5 PHE 74 HA -0.42 0.04 0.41 -0.75 4.62 3.90 1xblA5 PHE 74 HB2 0.02 0.16 -0.13 -0.04 3.15 3.16 1xblA5 PHE 74 HB3 -0.05 0.00 0.08 -0.04 3.06 3.05 1xblA5 PHE 74 HD2 0.04 0.02 0.07 -0.04 7.28 7.37 1xblA5 PHE 74 HE2 0.02 -0.03 0.00 -0.04 7.38 7.34 1xblA5 PHE 74 HZ 0.01 -0.03 0.00 -0.04 7.32 7.26 1xblA5 GLU 75 H -0.93 0.07 0.01 -0.55 8.60 7.20 1xblA5 GLU 75 HA -0.19 0.25 0.74 -0.75 4.29 4.33 1xblA5 GLU 75 HB2 -0.09 -0.23 -0.07 -0.04 2.09 1.65 1xblA5 GLU 75 HB3 -0.29 0.02 -0.02 -0.04 1.99 1.66 1xblA5 GLU 75 HG2 -0.06 0.08 0.03 -0.04 2.34 2.36 1xblA5 GLU 75 HG3 0.03 0.04 -0.12 -0.04 2.34 2.25 1xblA5 GLN 76 H -0.97 0.32 -0.16 -0.55 8.47 7.12 1xblA5 GLN 76 HA -0.31 0.17 0.37 -0.75 4.36 3.84 1xblA5 GLN 76 HB2 -0.45 -0.13 -0.35 -0.04 2.15 1.18 1xblA5 GLN 76 HB3 -0.07 0.05 -0.01 -0.04 2.02 1.95 1xblA5 GLN 76 HG2 -0.10 -0.01 0.03 -0.04 2.40 2.28 1xblA5 GLN 76 HG3 -0.23 0.22 0.08 -0.04 2.39 2.42 1xblA5 GLN 76 HE21 -0.17 0.03 0.00 -0.04 6.97 6.79 1xblA5 GLN 76 HE22 -0.05 0.01 -0.01 -0.04 7.69 7.60