============================================================================= 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 0.587 8.494 1.319 -99.200 -91.000 TYR 6 0.840 7.257 4.818 -1.805 -99.200 -91.000 TYR 24 0.840 -1.417 -6.439 -2.373 -99.200 -91.000 TYR 31 0.840 -2.022 -6.700 11.038 -99.200 -91.000 HIS 32 0.900 -6.503 -12.670 3.294 -99.200 -91.000 PHE 46 1.000 -7.010 -5.793 2.218 -99.200 -91.000 TYR 53 0.840 -0.797 -4.301 -4.945 -99.200 -91.000 TYR 65 0.840 4.109 11.659 -1.808 -99.200 -91.000 TYR 68 0.840 1.979 19.024 -8.009 -99.200 -91.000 HIS 70 0.900 7.663 17.027 0.918 -99.200 -91.000 PHE 73 1.000 -3.932 18.876 3.325 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xblA4 ALA 2 HA -1.19 0.03 0.17 -0.75 4.34 2.59 1xblA4 ALA 2 HB3 -0.18 -0.03 0.07 -0.04 1.41 1.23 1xblA4 LYS 3 H -0.08 0.04 0.06 -0.55 8.42 7.88 1xblA4 LYS 3 HA -0.01 0.04 0.46 -0.75 4.32 4.06 1xblA4 LYS 3 HB2 -0.02 -0.00 0.09 -0.04 1.87 1.89 1xblA4 LYS 3 HB3 -0.01 -0.02 -0.00 -0.04 1.79 1.72 1xblA4 LYS 3 HG2 0.02 0.13 -0.15 -0.04 1.46 1.42 1xblA4 LYS 3 HG3 -0.00 -0.08 0.10 -0.04 1.46 1.44 1xblA4 LYS 3 HD2 -0.00 -0.03 0.02 -0.04 1.69 1.63 1xblA4 LYS 3 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 1xblA4 LYS 3 HE2 -0.00 0.00 -0.00 -0.04 2.99 2.95 1xblA4 LYS 3 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.93 1xblA4 GLN 4 H 0.05 0.08 0.14 -0.55 8.47 8.19 1xblA4 GLN 4 HA 0.40 0.06 0.46 -0.75 4.36 4.53 1xblA4 GLN 4 HB2 -0.03 -0.14 0.21 -0.04 2.15 2.16 1xblA4 GLN 4 HB3 -0.06 0.08 0.16 -0.04 2.02 2.15 1xblA4 GLN 4 HG2 -0.20 0.05 -0.05 -0.04 2.40 2.16 1xblA4 GLN 4 HG3 0.23 0.02 0.06 -0.04 2.39 2.66 1xblA4 GLN 4 HE21 0.07 -0.01 -0.01 -0.04 6.97 6.99 1xblA4 GLN 4 HE22 0.01 0.07 -0.00 -0.04 7.69 7.73 1xblA4 ASP 5 H 0.32 0.18 0.30 -0.55 8.40 8.66 1xblA4 ASP 5 HA -0.09 0.03 0.73 -0.75 4.63 4.56 1xblA4 ASP 5 HB2 -0.16 0.24 0.14 -0.04 2.71 2.88 1xblA4 ASP 5 HB3 -1.12 -0.01 0.03 -0.04 2.70 1.55 1xblA4 TYR 6 H -0.42 0.16 0.14 -0.55 8.29 7.62 1xblA4 TYR 6 HA -0.08 0.00 0.31 -0.75 4.56 4.03 1xblA4 TYR 6 HB2 -0.31 0.19 0.15 -0.04 3.06 3.05 1xblA4 TYR 6 HB3 -0.20 -0.01 0.17 -0.04 2.98 2.90 1xblA4 TYR 6 HD2 -0.38 0.09 -0.10 -0.04 7.15 6.71 1xblA4 TYR 6 HE2 -0.29 0.02 -0.02 -0.04 6.85 6.51 1xblA4 TYR 7 H 0.15 -0.02 -0.49 -0.55 8.29 7.38 1xblA4 TYR 7 HA 0.06 0.17 0.70 -0.75 4.56 4.74 1xblA4 TYR 7 HB2 0.04 0.08 -0.02 -0.04 3.06 3.11 1xblA4 TYR 7 HB3 0.04 0.12 -0.22 -0.04 2.98 2.89 1xblA4 TYR 7 HD2 0.07 -0.03 -0.24 -0.04 7.15 6.91 1xblA4 TYR 7 HE2 0.13 -0.01 -0.08 -0.04 6.85 6.84 1xblA4 GLU 8 H 0.12 0.16 0.11 -0.55 8.60 8.44 1xblA4 GLU 8 HA 0.08 0.07 0.37 -0.75 4.29 4.05 1xblA4 GLU 8 HB2 0.04 0.02 0.15 -0.04 2.09 2.27 1xblA4 GLU 8 HB3 0.02 0.05 -0.03 -0.04 1.99 1.99 1xblA4 GLU 8 HG2 0.04 0.01 0.03 -0.04 2.34 2.38 1xblA4 GLU 8 HG3 0.02 0.02 0.02 -0.04 2.34 2.36 1xblA4 ILE 9 H 0.04 -0.11 -0.45 -0.55 8.25 7.18 1xblA4 ILE 9 HA 0.02 0.11 0.32 -0.75 4.18 3.87 1xblA4 ILE 9 HB 0.04 -0.11 -0.07 -0.04 1.89 1.71 1xblA4 ILE 9 HG12 0.00 0.09 -0.01 -0.04 1.49 1.53 1xblA4 ILE 9 HG13 -0.02 -0.09 -0.00 -0.04 1.21 1.06 1xblA4 ILE 9 HG23 0.03 0.03 -0.23 -0.04 0.93 0.72 1xblA4 ILE 9 HD13 0.01 -0.02 0.03 -0.04 0.88 0.86 1xblA4 LEU 10 H 0.05 0.06 -0.28 -0.55 8.37 7.65 1xblA4 LEU 10 HA 0.05 0.13 0.48 -0.75 4.35 4.25 1xblA4 LEU 10 HB2 0.08 0.02 -0.05 -0.04 1.64 1.65 1xblA4 LEU 10 HB3 0.06 -0.04 -0.00 -0.04 1.64 1.62 1xblA4 LEU 10 HG 0.08 0.02 -0.21 -0.04 1.64 1.49 1xblA4 LEU 10 HD13 0.11 -0.00 -0.07 -0.04 0.93 0.92 1xblA4 LEU 10 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.81 1xblA4 GLY 11 H 0.08 0.34 -0.38 -0.55 8.43 7.92 1xblA4 GLY 11 HA2 0.06 0.01 0.25 -0.51 4.01 3.83 1xblA4 GLY 11 HA3 0.05 0.11 0.40 -0.51 4.01 4.06 1xblA4 VAL 12 H 0.10 0.31 0.02 -0.55 8.24 8.12 1xblA4 VAL 12 HA 0.08 0.08 0.49 -0.75 4.13 4.02 1xblA4 VAL 12 HB 0.11 0.17 -0.28 -0.04 2.12 2.08 1xblA4 VAL 12 HG13 0.21 -0.01 -0.18 -0.04 0.97 0.95 1xblA4 VAL 12 HG23 0.14 -0.00 -0.12 -0.04 0.95 0.94 1xblA4 SER 13 H 0.07 0.11 0.07 -0.55 8.46 8.17 1xblA4 SER 13 HA 0.02 0.08 0.37 -0.75 4.49 4.20 1xblA4 SER 13 HB2 0.04 0.02 0.13 -0.04 3.95 4.09 1xblA4 SER 13 HB3 0.00 -0.04 -0.08 -0.04 3.93 3.77 1xblA4 LYS 14 H -0.06 0.14 0.15 -0.55 8.42 8.09 1xblA4 LYS 14 HA -0.23 0.10 0.25 -0.75 4.32 3.69 1xblA4 LYS 14 HB2 -0.12 -0.04 0.12 -0.04 1.87 1.79 1xblA4 LYS 14 HB3 -0.15 0.03 0.05 -0.04 1.79 1.68 1xblA4 LYS 14 HG2 -0.04 0.04 0.10 -0.04 1.46 1.52 1xblA4 LYS 14 HG3 -0.04 -0.03 0.12 -0.04 1.46 1.47 1xblA4 LYS 14 HD2 -0.03 -0.04 0.07 -0.04 1.69 1.64 1xblA4 LYS 14 HD3 -0.02 0.02 0.04 -0.04 1.68 1.68 1xblA4 LYS 14 HE2 -0.03 -0.00 0.03 -0.04 2.99 2.95 1xblA4 LYS 14 HE3 -0.05 0.00 0.02 -0.04 2.99 2.92 1xblA4 THR 15 H -0.17 0.02 -0.24 -0.55 8.28 7.35 1xblA4 THR 15 HA -0.38 0.24 0.79 -0.75 4.39 4.29 1xblA4 THR 15 HB -0.06 0.04 0.15 -0.04 4.32 4.41 1xblA4 THR 15 HG23 -0.12 -0.00 -0.11 -0.04 1.22 0.95 1xblA4 ALA 16 H -0.11 0.52 -0.42 -0.55 8.40 7.84 1xblA4 ALA 16 HA 0.04 -0.02 0.37 -0.75 4.34 3.98 1xblA4 ALA 16 HB3 0.15 -0.04 0.02 -0.04 1.41 1.49 1xblA4 GLU 17 H 0.07 0.06 0.17 -0.55 8.60 8.35 1xblA4 GLU 17 HA 0.07 0.23 0.60 -0.75 4.29 4.44 1xblA4 GLU 17 HB2 0.04 0.12 0.15 -0.04 2.09 2.37 1xblA4 GLU 17 HB3 0.05 -0.17 0.04 -0.04 1.99 1.87 1xblA4 GLU 17 HG2 0.04 -0.17 0.15 -0.04 2.34 2.32 1xblA4 GLU 17 HG3 0.03 0.15 0.11 -0.04 2.34 2.59 1xblA4 GLU 18 H 0.05 0.26 0.19 -0.55 8.60 8.55 1xblA4 GLU 18 HA 0.04 0.14 0.36 -0.75 4.29 4.07 1xblA4 GLU 18 HB2 0.01 0.15 0.19 -0.04 2.09 2.39 1xblA4 GLU 18 HB3 0.01 -0.05 0.12 -0.04 1.99 2.03 1xblA4 GLU 18 HG2 -0.05 -0.01 -0.05 -0.04 2.34 2.19 1xblA4 GLU 18 HG3 -0.06 0.10 0.05 -0.04 2.34 2.39 1xblA4 ARG 19 H 0.04 0.08 -0.23 -0.55 8.46 7.81 1xblA4 ARG 19 HA 0.06 0.16 0.36 -0.75 4.34 4.16 1xblA4 ARG 19 HB2 0.03 0.03 0.07 -0.04 1.90 1.99 1xblA4 ARG 19 HB3 0.04 -0.02 0.00 -0.04 1.80 1.78 1xblA4 ARG 19 HG2 0.03 0.02 0.00 -0.04 1.67 1.68 1xblA4 ARG 19 HG3 0.04 0.01 -0.03 -0.04 1.67 1.65 1xblA4 ARG 19 HD2 0.05 0.01 0.08 -0.04 3.22 3.31 1xblA4 ARG 19 HD3 0.04 -0.00 0.02 -0.04 3.22 3.23 1xblA4 GLU 20 H 0.07 0.26 -0.45 -0.55 8.60 7.93 1xblA4 GLU 20 HA 0.07 0.15 0.73 -0.75 4.29 4.48 1xblA4 GLU 20 HB2 0.06 -0.01 0.07 -0.04 2.09 2.17 1xblA4 GLU 20 HB3 0.08 0.03 0.13 -0.04 1.99 2.19 1xblA4 GLU 20 HG2 0.08 0.01 -0.07 -0.04 2.34 2.33 1xblA4 GLU 20 HG3 0.06 0.04 0.11 -0.04 2.34 2.51 1xblA4 ILE 21 H 0.10 0.54 -0.03 -0.55 8.25 8.30 1xblA4 ILE 21 HA 0.12 0.02 0.40 -0.75 4.18 3.96 1xblA4 ILE 21 HB 0.09 0.09 0.19 -0.04 1.89 2.22 1xblA4 ILE 21 HG12 0.14 0.01 -0.19 -0.04 1.49 1.41 1xblA4 ILE 21 HG13 0.05 0.01 -0.18 -0.04 1.21 1.05 1xblA4 ILE 21 HG23 0.16 0.01 -0.19 -0.04 0.93 0.87 1xblA4 ILE 21 HD13 -0.02 0.00 -0.08 -0.04 0.88 0.74 1xblA4 ARG 22 H 0.13 0.58 -0.27 -0.55 8.46 8.35 1xblA4 ARG 22 HA 0.26 0.03 0.27 -0.75 4.34 4.15 1xblA4 ARG 22 HB2 0.11 0.05 0.09 -0.04 1.90 2.11 1xblA4 ARG 22 HB3 0.11 0.04 -0.11 -0.04 1.80 1.80 1xblA4 ARG 22 HG2 0.12 -0.01 -0.00 -0.04 1.67 1.74 1xblA4 ARG 22 HG3 0.22 -0.02 0.04 -0.04 1.67 1.87 1xblA4 ARG 22 HD2 0.22 0.01 -0.02 -0.04 3.22 3.39 1xblA4 ARG 22 HD3 0.09 -0.04 -0.06 -0.04 3.22 3.16 1xblA4 LYS 23 H 0.10 0.25 -0.60 -0.55 8.42 7.61 1xblA4 LYS 23 HA 0.06 0.05 0.48 -0.75 4.32 4.16 1xblA4 LYS 23 HB2 0.06 0.11 0.17 -0.04 1.87 2.17 1xblA4 LYS 23 HB3 0.04 -0.03 0.06 -0.04 1.79 1.82 1xblA4 LYS 23 HG2 0.07 0.13 0.21 -0.04 1.46 1.83 1xblA4 LYS 23 HG3 0.05 -0.08 0.12 -0.04 1.46 1.51 1xblA4 LYS 23 HD2 0.04 -0.02 0.03 -0.04 1.69 1.70 1xblA4 LYS 23 HD3 0.05 -0.01 -0.02 -0.04 1.68 1.66 1xblA4 LYS 23 HE2 0.04 -0.06 0.01 -0.04 2.99 2.94 1xblA4 LYS 23 HE3 0.03 -0.03 0.00 -0.04 2.99 2.96 1xblA4 ALA 24 H 0.09 0.42 -0.02 -0.55 8.40 8.34 1xblA4 ALA 24 HA 0.05 0.05 0.38 -0.75 4.34 4.07 1xblA4 ALA 24 HB3 0.09 0.05 -0.06 -0.04 1.41 1.45 1xblA4 TYR 25 H 0.14 0.70 -0.16 -0.55 8.29 8.43 1xblA4 TYR 25 HA -0.11 -0.02 0.34 -0.75 4.56 4.02 1xblA4 TYR 25 HB2 -0.30 -0.02 0.01 -0.04 3.06 2.72 1xblA4 TYR 25 HB3 -0.32 0.09 0.08 -0.04 2.98 2.79 1xblA4 TYR 25 HD2 -0.38 0.02 -0.08 -0.04 7.15 6.66 1xblA4 TYR 25 HE2 -0.16 -0.01 -0.06 -0.04 6.85 6.58 1xblA4 LYS 26 H 0.04 0.55 -0.21 -0.55 8.42 8.24 1xblA4 LYS 26 HA -0.21 -0.02 0.33 -0.75 4.32 3.67 1xblA4 LYS 26 HB2 -0.01 -0.08 0.09 -0.04 1.87 1.83 1xblA4 LYS 26 HB3 0.04 0.19 0.20 -0.04 1.79 2.18 1xblA4 LYS 26 HG2 0.03 -0.07 0.08 -0.04 1.46 1.45 1xblA4 LYS 26 HG3 0.00 0.13 -0.04 -0.04 1.46 1.51 1xblA4 LYS 26 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.60 1xblA4 LYS 26 HD3 0.01 -0.04 -0.05 -0.04 1.68 1.55 1xblA4 LYS 26 HE2 -0.01 -0.04 -0.05 -0.04 2.99 2.84 1xblA4 LYS 26 HE3 -0.02 0.02 -0.32 -0.04 2.99 2.63 1xblA4 ARG 27 H -0.02 0.55 -0.27 -0.55 8.46 8.16 1xblA4 ARG 27 HA -0.02 -0.01 0.49 -0.75 4.34 4.05 1xblA4 ARG 27 HB2 0.01 0.02 0.11 -0.04 1.90 2.00 1xblA4 ARG 27 HB3 0.01 0.14 0.24 -0.04 1.80 2.15 1xblA4 ARG 27 HG2 0.01 -0.05 -0.07 -0.04 1.67 1.52 1xblA4 ARG 27 HG3 0.00 -0.05 0.04 -0.04 1.67 1.62 1xblA4 ARG 27 HD2 0.03 0.09 0.03 -0.04 3.22 3.33 1xblA4 ARG 27 HD3 0.02 -0.06 0.00 -0.04 3.22 3.14 1xblA4 LEU 28 H -0.02 0.79 0.13 -0.55 8.37 8.72 1xblA4 LEU 28 HA 0.05 -0.03 0.38 -0.75 4.35 3.99 1xblA4 LEU 28 HB2 0.02 0.19 0.15 -0.04 1.64 1.96 1xblA4 LEU 28 HB3 0.04 -0.03 -0.04 -0.04 1.64 1.57 1xblA4 LEU 28 HG 0.09 -0.00 0.05 -0.04 1.64 1.73 1xblA4 LEU 28 HD13 0.05 0.05 0.05 -0.04 0.93 1.04 1xblA4 LEU 28 HD23 0.18 -0.04 -0.01 -0.04 0.89 0.98 1xblA4 ALA 29 H -0.21 0.71 -0.22 -0.55 8.40 8.13 1xblA4 ALA 29 HA -0.14 0.01 0.21 -0.75 4.34 3.67 1xblA4 ALA 29 HB3 -0.46 0.01 0.02 -0.04 1.41 0.94 1xblA4 MET 30 H -0.06 0.39 -0.41 -0.55 8.47 7.85 1xblA4 MET 30 HA 0.03 0.07 0.83 -0.75 4.52 4.70 1xblA4 MET 30 HB2 -0.04 -0.07 0.05 -0.04 2.15 2.05 1xblA4 MET 30 HB3 -0.03 -0.03 0.08 -0.04 2.03 2.01 1xblA4 MET 30 HG2 -0.04 0.30 0.27 -0.04 2.63 3.12 1xblA4 MET 30 HG3 -0.03 -0.00 0.09 -0.04 2.56 2.57 1xblA4 MET 30 HE3 -0.03 -0.02 -0.01 -0.04 2.10 1.99 1xblA4 LYS 31 H -0.02 0.51 0.06 -0.55 8.42 8.42 1xblA4 LYS 31 HA -0.10 -0.02 0.37 -0.75 4.32 3.81 1xblA4 LYS 31 HB2 0.01 0.14 0.07 -0.04 1.87 2.05 1xblA4 LYS 31 HB3 0.12 0.02 0.10 -0.04 1.79 1.98 1xblA4 LYS 31 HG2 -0.06 -0.03 0.00 -0.04 1.46 1.33 1xblA4 LYS 31 HG3 -0.04 -0.03 0.05 -0.04 1.46 1.39 1xblA4 LYS 31 HD2 0.04 -0.05 -0.01 -0.04 1.69 1.63 1xblA4 LYS 31 HD3 0.04 0.01 -0.05 -0.04 1.68 1.64 1xblA4 LYS 31 HE2 0.21 0.03 -0.02 -0.04 2.99 3.16 1xblA4 LYS 31 HE3 0.21 -0.05 -0.03 -0.04 2.99 3.08 1xblA4 TYR 32 H 0.07 0.70 -0.32 -0.55 8.29 8.18 1xblA4 TYR 32 HA -0.03 0.09 0.64 -0.75 4.56 4.50 1xblA4 TYR 32 HB2 -0.00 0.04 0.00 -0.04 3.06 3.06 1xblA4 TYR 32 HB3 -0.02 -0.07 0.09 -0.04 2.98 2.94 1xblA4 TYR 32 HD2 -0.01 -0.02 -0.09 -0.04 7.15 6.99 1xblA4 TYR 32 HE2 0.00 -0.04 -0.03 -0.04 6.85 6.74 1xblA4 HIS 33 H 0.01 0.30 -0.32 -0.55 8.41 7.85 1xblA4 HIS 33 HA -0.28 0.22 0.61 -0.75 4.63 4.42 1xblA4 HIS 33 HB2 -0.13 0.12 0.26 -0.04 3.26 3.47 1xblA4 HIS 33 HB3 -0.12 -0.16 0.06 -0.04 3.20 2.94 1xblA4 HIS 33 HD2 -0.13 -0.14 -0.58 -0.04 6.97 6.07 1xblA4 HIS 33 HE1 -0.08 -0.05 -0.01 -0.04 7.75 7.57 1xblA4 PRO 34 HA -0.16 0.03 0.47 -0.51 4.44 4.28 1xblA4 PRO 34 HB2 -0.18 -0.02 0.19 -0.04 2.28 2.23 1xblA4 PRO 34 HB3 -0.41 0.02 0.10 -0.04 2.02 1.69 1xblA4 PRO 34 HG2 -0.52 0.01 0.13 -0.04 2.03 1.61 1xblA4 PRO 34 HG3 -1.08 0.01 0.11 -0.04 2.03 1.03 1xblA4 PRO 34 HD2 -1.75 0.11 0.20 -0.04 3.68 2.20 1xblA4 PRO 34 HD3 -1.58 0.21 0.24 -0.04 3.65 2.48 1xblA4 ASP 35 H 0.02 0.56 -0.21 -0.55 8.40 8.23 1xblA4 ASP 35 HA 0.06 0.16 0.63 -0.75 4.63 4.73 1xblA4 ASP 35 HB2 0.02 0.11 0.09 -0.04 2.71 2.88 1xblA4 ASP 35 HB3 -0.00 -0.11 0.17 -0.04 2.70 2.71 1xblA4 ARG 36 H 0.00 0.18 0.05 -0.55 8.46 8.14 1xblA4 ARG 36 HA 0.00 0.08 0.50 -0.75 4.34 4.17 1xblA4 ARG 36 HB2 0.00 0.01 0.17 -0.04 1.90 2.04 1xblA4 ARG 36 HB3 -0.00 0.03 0.12 -0.04 1.80 1.90 1xblA4 ARG 36 HG2 -0.01 0.02 0.09 -0.04 1.67 1.73 1xblA4 ARG 36 HG3 -0.00 -0.01 0.08 -0.04 1.67 1.70 1xblA4 ARG 36 HD2 -0.01 0.02 0.05 -0.04 3.22 3.24 1xblA4 ARG 36 HD3 -0.00 0.01 0.11 -0.04 3.22 3.29 1xblA4 ASN 37 H 0.00 0.80 -0.17 -0.55 8.53 8.61 1xblA4 ASN 37 HA 0.02 0.15 0.45 -0.75 4.76 4.62 1xblA4 ASN 37 HB2 0.02 -0.09 0.06 -0.04 2.88 2.84 1xblA4 ASN 37 HB3 0.00 0.03 -0.14 -0.04 2.79 2.64 1xblA4 ASN 37 HD21 -0.02 0.59 -0.13 -0.04 7.03 7.43 1xblA4 ASN 37 HD22 -0.01 -0.03 -0.06 -0.04 7.74 7.60 1xblA4 GLN 38 H 0.01 0.08 -0.27 -0.55 8.47 7.74 1xblA4 GLN 38 HA 0.01 0.05 0.48 -0.75 4.36 4.14 1xblA4 GLN 38 HB2 0.01 -0.05 0.10 -0.04 2.15 2.17 1xblA4 GLN 38 HB3 0.01 0.05 0.07 -0.04 2.02 2.10 1xblA4 GLN 38 HG2 0.01 0.04 -0.01 -0.04 2.40 2.40 1xblA4 GLN 38 HG3 0.01 -0.03 -0.01 -0.04 2.39 2.31 1xblA4 GLN 38 HE21 0.00 0.01 -0.04 -0.04 6.97 6.91 1xblA4 GLN 38 HE22 0.00 0.02 -0.07 -0.04 7.69 7.61 1xblA4 GLY 39 H 0.01 0.18 -0.04 -0.55 8.43 8.04 1xblA4 GLY 39 HA2 0.01 0.04 0.37 -0.51 4.01 3.92 1xblA4 GLY 39 HA3 0.01 0.15 0.64 -0.51 4.01 4.30 1xblA4 ASP 40 H 0.01 0.60 -0.56 -0.55 8.40 7.91 1xblA4 ASP 40 HA 0.01 0.14 0.31 -0.75 4.63 4.34 1xblA4 ASP 40 HB2 0.02 0.11 0.10 -0.04 2.71 2.90 1xblA4 ASP 40 HB3 0.02 -0.04 0.18 -0.04 2.70 2.82 1xblA4 LYS 41 H 0.02 0.33 0.07 -0.55 8.42 8.28 1xblA4 LYS 41 HA 0.02 0.04 0.32 -0.75 4.32 3.94 1xblA4 LYS 41 HB2 0.01 0.05 -0.13 -0.04 1.87 1.76 1xblA4 LYS 41 HB3 0.01 0.15 0.30 -0.04 1.79 2.21 1xblA4 LYS 41 HG2 0.02 -0.05 0.08 -0.04 1.46 1.47 1xblA4 LYS 41 HG3 0.01 0.06 0.02 -0.04 1.46 1.50 1xblA4 LYS 41 HD2 0.02 -0.17 0.01 -0.04 1.69 1.50 1xblA4 LYS 41 HD3 0.01 0.04 -0.00 -0.04 1.68 1.69 1xblA4 LYS 41 HE2 0.01 0.02 -0.11 -0.04 2.99 2.87 1xblA4 LYS 41 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.90 1xblA4 GLU 42 H 0.01 0.21 -0.30 -0.55 8.60 7.97 1xblA4 GLU 42 HA 0.00 0.08 0.34 -0.75 4.29 3.96 1xblA4 GLU 42 HB2 -0.01 0.04 0.06 -0.04 2.09 2.15 1xblA4 GLU 42 HB3 0.01 0.07 0.07 -0.04 1.99 2.10 1xblA4 GLU 42 HG2 0.02 -0.04 0.03 -0.04 2.34 2.31 1xblA4 GLU 42 HG3 -0.00 0.05 -0.23 -0.04 2.34 2.12 1xblA4 ALA 43 H 0.02 0.08 -0.23 -0.55 8.40 7.73 1xblA4 ALA 43 HA 0.01 0.10 0.33 -0.75 4.34 4.02 1xblA4 ALA 43 HB3 0.05 0.06 0.05 -0.04 1.41 1.52 1xblA4 GLU 44 H 0.04 0.28 -0.32 -0.55 8.60 8.05 1xblA4 GLU 44 HA 0.13 0.10 0.48 -0.75 4.29 4.24 1xblA4 GLU 44 HB2 0.05 -0.03 0.09 -0.04 2.09 2.15 1xblA4 GLU 44 HB3 0.04 0.06 0.11 -0.04 1.99 2.16 1xblA4 GLU 44 HG2 0.08 -0.03 -0.10 -0.04 2.34 2.25 1xblA4 GLU 44 HG3 0.10 0.03 0.03 -0.04 2.34 2.46 1xblA4 ALA 45 H 0.03 0.37 -0.09 -0.55 8.40 8.16 1xblA4 ALA 45 HA 0.01 0.02 0.30 -0.75 4.34 3.92 1xblA4 ALA 45 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 1xblA4 LYS 46 H 0.00 0.66 -0.14 -0.55 8.42 8.39 1xblA4 LYS 46 HA -0.04 -0.02 0.49 -0.75 4.32 4.00 1xblA4 LYS 46 HB2 -0.11 -0.01 0.05 -0.04 1.87 1.76 1xblA4 LYS 46 HB3 -0.09 0.13 0.11 -0.04 1.79 1.90 1xblA4 LYS 46 HG2 -0.19 0.02 -0.08 -0.04 1.46 1.17 1xblA4 LYS 46 HG3 -0.18 -0.05 0.02 -0.04 1.46 1.21 1xblA4 LYS 46 HD2 -0.95 0.05 -0.04 -0.04 1.69 0.71 1xblA4 LYS 46 HD3 -0.87 0.03 -0.04 -0.04 1.68 0.76 1xblA4 LYS 46 HE2 -0.62 0.02 -0.04 -0.04 2.99 2.32 1xblA4 LYS 46 HE3 -0.26 -0.02 -0.03 -0.04 2.99 2.63 1xblA4 PHE 47 H 0.14 0.59 -0.15 -0.55 8.34 8.37 1xblA4 PHE 47 HA -0.03 0.02 0.49 -0.75 4.62 4.35 1xblA4 PHE 47 HB2 -0.03 0.11 0.16 -0.04 3.15 3.35 1xblA4 PHE 47 HB3 -0.02 0.06 0.21 -0.04 3.06 3.27 1xblA4 PHE 47 HD2 -0.04 -0.00 0.04 -0.04 7.28 7.23 1xblA4 PHE 47 HE2 -0.08 -0.01 0.01 -0.04 7.38 7.26 1xblA4 PHE 47 HZ -0.03 -0.01 0.01 -0.04 7.32 7.26 1xblA4 LYS 48 H 0.03 0.44 -0.30 -0.55 8.42 8.03 1xblA4 LYS 48 HA -0.18 0.02 0.42 -0.75 4.32 3.83 1xblA4 LYS 48 HB2 -0.03 0.12 0.19 -0.04 1.87 2.11 1xblA4 LYS 48 HB3 -0.06 -0.07 -0.00 -0.04 1.79 1.62 1xblA4 LYS 48 HG2 -0.05 -0.03 -0.02 -0.04 1.46 1.32 1xblA4 LYS 48 HG3 0.00 0.21 -0.06 -0.04 1.46 1.57 1xblA4 LYS 48 HD2 0.01 -0.06 -0.21 -0.04 1.69 1.39 1xblA4 LYS 48 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.58 1xblA4 LYS 48 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.89 1xblA4 LYS 48 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1xblA4 GLU 49 H -0.03 0.66 0.01 -0.55 8.60 8.70 1xblA4 GLU 49 HA -0.03 -0.01 0.37 -0.75 4.29 3.87 1xblA4 GLU 49 HB2 0.02 -0.09 0.08 -0.04 2.09 2.06 1xblA4 GLU 49 HB3 -0.01 0.05 0.13 -0.04 1.99 2.13 1xblA4 GLU 49 HG2 -0.02 0.21 0.24 -0.04 2.34 2.73 1xblA4 GLU 49 HG3 -0.00 -0.01 -0.08 -0.04 2.34 2.21 1xblA4 ILE 50 H -0.01 0.57 -0.17 -0.55 8.25 8.08 1xblA4 ILE 50 HA 0.03 -0.05 0.35 -0.75 4.18 3.76 1xblA4 ILE 50 HB 0.05 0.14 0.09 -0.04 1.89 2.13 1xblA4 ILE 50 HG12 0.04 -0.04 -0.08 -0.04 1.49 1.37 1xblA4 ILE 50 HG13 0.01 0.08 0.05 -0.04 1.21 1.32 1xblA4 ILE 50 HG23 0.11 -0.02 -0.12 -0.04 0.93 0.87 1xblA4 ILE 50 HD13 0.09 -0.01 -0.14 -0.04 0.88 0.78 1xblA4 LYS 51 H -0.18 0.69 -0.13 -0.55 8.42 8.24 1xblA4 LYS 51 HA 0.02 0.01 0.35 -0.75 4.32 3.94 1xblA4 LYS 51 HB2 -0.66 0.06 0.11 -0.04 1.87 1.34 1xblA4 LYS 51 HB3 -0.31 0.06 0.14 -0.04 1.79 1.64 1xblA4 LYS 51 HG2 -0.13 -0.04 -0.22 -0.04 1.46 1.02 1xblA4 LYS 51 HG3 -0.07 -0.02 -0.01 -0.04 1.46 1.33 1xblA4 LYS 51 HD2 -0.24 -0.01 -0.05 -0.04 1.69 1.34 1xblA4 LYS 51 HD3 -0.10 -0.03 -0.05 -0.04 1.68 1.46 1xblA4 LYS 51 HE2 -0.04 -0.00 -0.02 -0.04 2.99 2.88 1xblA4 LYS 51 HE3 -0.86 0.05 -0.01 -0.04 2.99 2.12 1xblA4 GLU 52 H -0.09 0.60 -0.37 -0.55 8.60 8.19 1xblA4 GLU 52 HA -0.12 -0.00 0.41 -0.75 4.29 3.82 1xblA4 GLU 52 HB2 -0.10 0.12 0.10 -0.04 2.09 2.17 1xblA4 GLU 52 HB3 -0.10 0.09 0.18 -0.04 1.99 2.12 1xblA4 GLU 52 HG2 -0.23 -0.06 -0.07 -0.04 2.34 1.94 1xblA4 GLU 52 HG3 -0.15 -0.05 0.07 -0.04 2.34 2.17 1xblA4 ALA 53 H -0.05 0.60 -0.03 -0.55 8.40 8.38 1xblA4 ALA 53 HA -0.15 -0.06 0.59 -0.75 4.34 3.97 1xblA4 ALA 53 HB3 -0.02 0.04 0.16 -0.04 1.41 1.55 1xblA4 TYR 54 H 0.07 0.61 -0.24 -0.55 8.29 8.18 1xblA4 TYR 54 HA -0.16 -0.04 0.25 -0.75 4.56 3.85 1xblA4 TYR 54 HB2 -0.08 -0.01 0.03 -0.04 3.06 2.96 1xblA4 TYR 54 HB3 -0.23 0.09 0.06 -0.04 2.98 2.85 1xblA4 TYR 54 HD2 -0.40 -0.01 -0.08 -0.04 7.15 6.62 1xblA4 TYR 54 HE2 -0.35 -0.04 -0.05 -0.04 6.85 6.37 1xblA4 GLU 55 H -0.12 0.24 -0.56 -0.55 8.60 7.60 1xblA4 GLU 55 HA -0.23 0.15 0.77 -0.75 4.29 4.21 1xblA4 GLU 55 HB2 -0.13 -0.01 0.06 -0.04 2.09 1.97 1xblA4 GLU 55 HB3 -0.13 0.10 0.20 -0.04 1.99 2.11 1xblA4 GLU 55 HG2 -0.14 -0.07 0.01 -0.04 2.34 2.10 1xblA4 GLU 55 HG3 -0.12 -0.01 -0.12 -0.04 2.34 2.04 1xblA4 VAL 56 H -0.17 0.72 0.16 -0.55 8.24 8.40 1xblA4 VAL 56 HA -0.14 -0.12 0.13 -0.75 4.13 3.25 1xblA4 VAL 56 HB -0.22 0.15 0.25 -0.04 2.12 2.25 1xblA4 VAL 56 HG13 -0.18 -0.07 -0.16 -0.04 0.97 0.52 1xblA4 VAL 56 HG23 -0.23 -0.01 0.07 -0.04 0.95 0.74 1xblA4 LEU 57 H -0.17 0.66 0.11 -0.55 8.37 8.43 1xblA4 LEU 57 HA -0.09 -0.04 0.18 -0.75 4.35 3.65 1xblA4 LEU 57 HB2 -0.13 0.16 0.04 -0.04 1.64 1.66 1xblA4 LEU 57 HB3 -0.09 -0.06 0.06 -0.04 1.64 1.50 1xblA4 LEU 57 HG -0.23 -0.05 0.11 -0.04 1.64 1.42 1xblA4 LEU 57 HD13 -0.57 0.01 -0.02 -0.04 0.93 0.31 1xblA4 LEU 57 HD23 -0.12 -0.01 -0.05 -0.04 0.89 0.66 1xblA4 THR 58 H -0.20 0.27 -1.04 -0.55 8.28 6.77 1xblA4 THR 58 HA -0.15 -0.02 0.53 -0.75 4.39 4.00 1xblA4 THR 58 HB -0.33 -0.08 0.15 -0.04 4.32 4.02 1xblA4 THR 58 HG23 -0.63 -0.05 -0.09 -0.04 1.22 0.41 1xblA4 ASP 59 H -0.09 0.23 -0.80 -0.55 8.40 7.20 1xblA4 ASP 59 HA -0.05 -0.10 0.34 -0.75 4.63 4.07 1xblA4 ASP 59 HB2 -0.04 -0.06 0.07 -0.04 2.71 2.64 1xblA4 ASP 59 HB3 -0.07 0.15 0.16 -0.04 2.70 2.90 1xblA4 SER 60 H -0.06 0.02 -0.08 -0.55 8.46 7.79 1xblA4 SER 60 HA -0.06 0.18 0.39 -0.75 4.49 4.24 1xblA4 SER 60 HB2 -0.09 -0.21 0.11 -0.04 3.95 3.73 1xblA4 SER 60 HB3 -0.08 -0.08 0.13 -0.04 3.93 3.86 1xblA4 GLN 61 H -0.06 0.00 0.17 -0.55 8.47 8.04 1xblA4 GLN 61 HA -0.02 0.26 0.76 -0.75 4.36 4.61 1xblA4 GLN 61 HB2 -0.03 0.14 -0.11 -0.04 2.15 2.11 1xblA4 GLN 61 HB3 -0.04 -0.09 0.12 -0.04 2.02 1.97 1xblA4 GLN 61 HG2 0.00 -0.06 -0.27 -0.04 2.40 2.04 1xblA4 GLN 61 HG3 0.00 0.04 -0.01 -0.04 2.39 2.39 1xblA4 GLN 61 HE21 -0.01 -0.05 -0.03 -0.04 6.97 6.83 1xblA4 GLN 61 HE22 -0.01 0.04 -0.02 -0.04 7.69 7.66 1xblA4 LYS 62 H -0.05 0.16 0.19 -0.55 8.42 8.16 1xblA4 LYS 62 HA 0.01 0.05 0.54 -0.75 4.32 4.17 1xblA4 LYS 62 HB2 -0.12 -0.00 0.17 -0.04 1.87 1.88 1xblA4 LYS 62 HB3 -0.14 0.08 0.08 -0.04 1.79 1.77 1xblA4 LYS 62 HG2 -0.11 0.07 0.07 -0.04 1.46 1.45 1xblA4 LYS 62 HG3 -0.05 -0.03 0.11 -0.04 1.46 1.45 1xblA4 LYS 62 HD2 -0.10 -0.05 0.09 -0.04 1.69 1.58 1xblA4 LYS 62 HD3 -0.16 0.07 0.05 -0.04 1.68 1.60 1xblA4 LYS 62 HE2 -0.08 0.03 0.02 -0.04 2.99 2.92 1xblA4 LYS 62 HE3 -0.06 -0.03 0.03 -0.04 2.99 2.89 1xblA4 ARG 63 H -0.04 0.01 -0.40 -0.55 8.46 7.47 1xblA4 ARG 63 HA 0.03 0.10 0.22 -0.75 4.34 3.94 1xblA4 ARG 63 HB2 -0.06 0.13 -0.01 -0.04 1.90 1.92 1xblA4 ARG 63 HB3 -0.03 -0.07 -0.05 -0.04 1.80 1.61 1xblA4 ARG 63 HG2 -0.01 -0.02 -0.01 -0.04 1.67 1.59 1xblA4 ARG 63 HG3 -0.05 0.05 0.05 -0.04 1.67 1.68 1xblA4 ARG 63 HD2 -0.02 -0.03 0.12 -0.04 3.22 3.26 1xblA4 ARG 63 HD3 0.02 0.01 0.10 -0.04 3.22 3.30 1xblA4 ALA 64 H 0.02 0.30 -0.62 -0.55 8.40 7.56 1xblA4 ALA 64 HA -0.03 0.09 0.47 -0.75 4.34 4.11 1xblA4 ALA 64 HB3 -0.03 0.07 -0.04 -0.04 1.41 1.37 1xblA4 ALA 65 H -0.00 0.56 0.17 -0.55 8.40 8.58 1xblA4 ALA 65 HA -0.22 0.11 0.47 -0.75 4.34 3.94 1xblA4 ALA 65 HB3 0.15 0.00 0.08 -0.04 1.41 1.60 1xblA4 TYR 66 H 0.14 0.43 0.11 -0.55 8.29 8.42 1xblA4 TYR 66 HA 0.05 0.02 0.25 -0.75 4.56 4.13 1xblA4 TYR 66 HB2 0.05 -0.07 0.14 -0.04 3.06 3.14 1xblA4 TYR 66 HB3 0.04 0.07 0.08 -0.04 2.98 3.13 1xblA4 TYR 66 HD2 0.18 -0.02 -0.05 -0.04 7.15 7.22 1xblA4 TYR 66 HE2 0.25 0.01 0.01 -0.04 6.85 7.09 1xblA4 ASP 67 H 0.03 0.00 -0.39 -0.55 8.40 7.49 1xblA4 ASP 67 HA -0.08 0.05 0.40 -0.75 4.63 4.25 1xblA4 ASP 67 HB2 -0.06 0.08 0.05 -0.04 2.71 2.73 1xblA4 ASP 67 HB3 -0.06 0.03 -0.05 -0.04 2.70 2.59 1xblA4 GLN 68 H -0.29 0.39 -0.31 -0.55 8.47 7.71 1xblA4 GLN 68 HA -0.24 0.03 0.42 -0.75 4.36 3.83 1xblA4 GLN 68 HB2 -0.62 0.17 0.21 -0.04 2.15 1.87 1xblA4 GLN 68 HB3 -1.58 -0.04 0.09 -0.04 2.02 0.45 1xblA4 GLN 68 HG2 -0.20 -0.02 0.02 -0.04 2.40 2.17 1xblA4 GLN 68 HG3 -0.27 -0.05 0.01 -0.04 2.39 2.03 1xblA4 GLN 68 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 1xblA4 GLN 68 HE22 0.13 -0.01 -0.02 -0.04 7.69 7.75 1xblA4 TYR 69 H -0.61 0.57 0.07 -0.55 8.29 7.77 1xblA4 TYR 69 HA -0.16 0.25 0.66 -0.75 4.56 4.56 1xblA4 TYR 69 HB2 -0.04 0.05 -0.02 -0.04 3.06 3.01 1xblA4 TYR 69 HB3 -0.06 0.07 -0.03 -0.04 2.98 2.92 1xblA4 TYR 69 HD2 -0.01 -0.01 -0.11 -0.04 7.15 6.98 1xblA4 TYR 69 HE2 0.00 -0.06 -0.00 -0.04 6.85 6.75 1xblA4 GLY 70 H -0.31 0.46 -0.22 -0.55 8.43 7.81 1xblA4 GLY 70 HA2 -0.02 -0.17 0.60 -0.51 4.01 3.90 1xblA4 GLY 70 HA3 -0.88 0.18 0.34 -0.51 4.01 3.14 1xblA4 HIS 71 H 0.24 0.02 0.15 -0.55 8.41 8.28 1xblA4 HIS 71 HA 0.14 -0.07 0.31 -0.75 4.63 4.26 1xblA4 HIS 71 HB2 0.06 -0.02 0.18 -0.04 3.26 3.44 1xblA4 HIS 71 HB3 0.12 -0.00 0.02 -0.04 3.20 3.29 1xblA4 HIS 71 HD2 -0.04 -0.13 -0.30 -0.04 6.97 6.45 1xblA4 HIS 71 HE1 -0.01 -0.09 -0.01 -0.04 7.75 7.59 1xblA4 ALA 72 H 0.06 0.26 -0.52 -0.55 8.40 7.65 1xblA4 ALA 72 HA 0.04 0.07 0.38 -0.75 4.34 4.07 1xblA4 ALA 72 HB3 -0.04 0.02 -0.05 -0.04 1.41 1.31 1xblA4 ALA 73 H 0.10 -0.00 -0.13 -0.55 8.40 7.83 1xblA4 ALA 73 HA -0.05 0.18 0.72 -0.75 4.34 4.43 1xblA4 ALA 73 HB3 0.07 0.02 -0.04 -0.04 1.41 1.41 1xblA4 PHE 74 H 0.25 0.10 0.04 -0.55 8.34 8.17 1xblA4 PHE 74 HA 0.02 0.12 0.71 -0.75 4.62 4.71 1xblA4 PHE 74 HB2 0.05 0.02 0.11 -0.04 3.15 3.28 1xblA4 PHE 74 HB3 0.08 -0.03 0.21 -0.04 3.06 3.28 1xblA4 PHE 74 HD2 0.05 -0.01 0.08 -0.04 7.28 7.36 1xblA4 PHE 74 HE2 0.03 0.01 0.01 -0.04 7.38 7.40 1xblA4 PHE 74 HZ 0.03 0.01 0.00 -0.04 7.32 7.32 1xblA4 GLU 75 H -0.02 0.36 -0.25 -0.55 8.60 8.15 1xblA4 GLU 75 HA -0.21 0.15 0.43 -0.75 4.29 3.91 1xblA4 GLU 75 HB2 -0.00 -0.20 -0.43 -0.04 2.09 1.42 1xblA4 GLU 75 HB3 -0.03 0.04 -0.02 -0.04 1.99 1.94 1xblA4 GLU 75 HG2 -0.08 0.13 0.11 -0.04 2.34 2.46 1xblA4 GLU 75 HG3 0.01 0.05 -0.08 -0.04 2.34 2.28 1xblA4 GLN 76 H -0.08 -0.01 -0.01 -0.55 8.47 7.83 1xblA4 GLN 76 HA -0.03 0.13 0.11 -0.75 4.36 3.82 1xblA4 GLN 76 HB2 -0.02 0.04 0.07 -0.04 2.15 2.20 1xblA4 GLN 76 HB3 -0.01 0.06 0.08 -0.04 2.02 2.11 1xblA4 GLN 76 HG2 -0.04 0.00 0.01 -0.04 2.40 2.33 1xblA4 GLN 76 HG3 0.02 0.03 0.04 -0.04 2.39 2.44 1xblA4 GLN 76 HE21 0.16 0.02 0.03 -0.04 6.97 7.14 1xblA4 GLN 76 HE22 0.23 0.01 0.07 -0.04 7.69 7.97