============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 13 0.900 -10.175 16.844 0.074 -99.200 -91.000 TYR 16 0.840 -12.701 10.391 4.907 -99.200 -91.000 HIS 29 0.900 -12.002 -4.435 6.025 -99.200 -91.000 TYR 32 0.840 -11.041 -8.739 2.741 -99.200 -91.000 TRP 34 1.040 -3.317 -12.693 4.647 -99.200 -91.000 TRP6 34 1.020 -1.309 -13.664 3.878 -99.200 -91.000 PHE 36 1.000 -1.167 -5.700 -0.162 -99.200 -91.000 TYR 37 0.840 -2.432 -6.858 8.507 -99.200 -91.000 HIS 48 0.900 15.504 -18.685 -8.037 -99.200 -91.000 TYR 50 0.840 9.443 -7.854 -3.538 -99.200 -91.000 HIS 51 0.900 14.647 -5.194 -3.486 -99.200 -91.000 HIS 56 0.900 7.022 1.898 -8.221 -99.200 -91.000 TYR 72 0.840 1.428 9.278 2.873 -99.200 -91.000 PHE 78 1.000 -3.875 7.366 2.726 -99.200 -91.000 PHE 86 1.000 -4.161 -1.977 -2.588 -99.200 -91.000 TYR 90 0.840 -3.955 -6.064 -7.658 -99.200 -91.000 TYR 92 0.840 7.482 -11.114 -6.469 -99.200 -91.000 HIS 97 0.900 -0.157 -15.793 -5.171 -99.200 -91.000 PHE 110 1.000 -7.535 3.920 -1.105 -99.200 -91.000 PHE 114 1.000 -9.019 9.599 -2.734 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2e7nA12 GLY 1 HA2 0.01 -0.06 0.18 -0.51 4.01 3.63 2e7nA12 GLY 1 HA3 0.01 -0.02 0.15 -0.51 4.01 3.64 2e7nA12 SER 2 H 0.01 0.09 0.05 -0.55 8.46 8.06 2e7nA12 SER 2 HA 0.01 0.01 0.39 -0.75 4.49 4.15 2e7nA12 SER 2 HB2 0.02 0.02 0.08 -0.04 3.95 4.03 2e7nA12 SER 2 HB3 0.02 -0.02 0.10 -0.04 3.93 3.99 2e7nA12 SER 3 H 0.02 0.11 0.20 -0.55 8.46 8.23 2e7nA12 SER 3 HA 0.01 0.07 0.49 -0.75 4.49 4.31 2e7nA12 SER 3 HB2 0.01 -0.04 0.04 -0.04 3.95 3.92 2e7nA12 SER 3 HB3 0.01 0.08 0.14 -0.04 3.93 4.12 2e7nA12 GLY 4 H 0.01 0.27 0.14 -0.55 8.43 8.30 2e7nA12 GLY 4 HA2 0.03 0.10 0.86 -0.51 4.01 4.50 2e7nA12 GLY 4 HA3 0.03 0.04 0.25 -0.51 4.01 3.82 2e7nA12 SER 5 H 0.01 0.14 0.05 -0.55 8.46 8.11 2e7nA12 SER 5 HA -0.02 0.08 0.47 -0.75 4.49 4.27 2e7nA12 SER 5 HB2 -0.08 -0.07 0.17 -0.04 3.95 3.93 2e7nA12 SER 5 HB3 -0.09 0.00 0.05 -0.04 3.93 3.85 2e7nA12 SER 6 H -0.01 0.25 0.28 -0.55 8.46 8.43 2e7nA12 SER 6 HA -0.00 -0.00 0.78 -0.75 4.49 4.51 2e7nA12 SER 6 HB2 0.02 0.07 0.03 -0.04 3.95 4.03 2e7nA12 SER 6 HB3 0.02 0.02 -0.16 -0.04 3.93 3.76 2e7nA12 GLY 7 H -0.00 0.24 0.19 -0.55 8.43 8.32 2e7nA12 GLY 7 HA2 -0.00 0.06 0.41 -0.51 4.01 3.97 2e7nA12 GLY 7 HA3 -0.01 0.04 0.42 -0.51 4.01 3.95 2e7nA12 GLY 8 H -0.00 0.10 0.10 -0.55 8.43 8.08 2e7nA12 GLY 8 HA2 0.00 0.02 0.40 -0.51 4.01 3.92 2e7nA12 GLY 8 HA3 -0.00 0.11 0.35 -0.51 4.01 3.96 2e7nA12 LYS 9 H 0.01 0.12 0.13 -0.55 8.42 8.12 2e7nA12 LYS 9 HA 0.01 0.09 0.31 -0.75 4.32 3.98 2e7nA12 LYS 9 HB2 0.01 0.08 0.11 -0.04 1.87 2.03 2e7nA12 LYS 9 HB3 0.01 -0.04 0.15 -0.04 1.79 1.87 2e7nA12 LYS 9 HG2 0.01 0.08 -0.30 -0.04 1.46 1.21 2e7nA12 LYS 9 HG3 0.01 0.04 -0.05 -0.04 1.46 1.41 2e7nA12 LYS 9 HD2 0.00 0.03 0.00 -0.04 1.69 1.69 2e7nA12 LYS 9 HD3 0.00 -0.01 0.08 -0.04 1.68 1.71 2e7nA12 LYS 9 HE2 0.00 -0.33 0.04 -0.04 2.99 2.67 2e7nA12 LYS 9 HE3 0.00 0.08 -0.01 -0.04 2.99 3.03 2e7nA12 LEU 10 H 0.01 -0.04 -0.86 -0.55 8.37 6.93 2e7nA12 LEU 10 HA 0.03 0.13 0.70 -0.75 4.35 4.46 2e7nA12 LEU 10 HB2 0.01 -0.04 -0.05 -0.04 1.64 1.52 2e7nA12 LEU 10 HB3 0.02 -0.12 -0.12 -0.04 1.64 1.38 2e7nA12 LEU 10 HG 0.02 0.01 -0.64 -0.04 1.64 0.99 2e7nA12 LEU 10 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.81 2e7nA12 LEU 10 HD23 0.03 0.01 -0.02 -0.04 0.89 0.87 2e7nA12 SER 11 H 0.03 0.14 0.14 -0.55 8.46 8.22 2e7nA12 SER 11 HA -0.02 0.27 0.56 -0.75 4.49 4.54 2e7nA12 SER 11 HB2 0.02 0.24 0.34 -0.04 3.95 4.51 2e7nA12 SER 11 HB3 0.01 -0.48 0.24 -0.04 3.93 3.66 2e7nA12 GLU 12 H -0.09 0.21 0.19 -0.55 8.60 8.36 2e7nA12 GLU 12 HA -0.02 0.13 0.33 -0.75 4.29 3.97 2e7nA12 GLU 12 HB2 -0.08 0.08 0.06 -0.04 2.09 2.10 2e7nA12 GLU 12 HB3 -0.10 0.05 0.15 -0.04 1.99 2.04 2e7nA12 GLU 12 HG2 -0.82 0.00 -0.07 -0.04 2.34 1.41 2e7nA12 GLU 12 HG3 -0.35 0.08 0.01 -0.04 2.34 2.04 2e7nA12 HIS 13 H -0.12 -0.11 -0.62 -0.55 8.41 7.02 2e7nA12 HIS 13 HA -0.07 0.26 0.75 -0.75 4.63 4.82 2e7nA12 HIS 13 HB2 -0.02 -0.19 0.14 -0.04 3.26 3.14 2e7nA12 HIS 13 HB3 -0.11 0.08 0.06 -0.04 3.20 3.19 2e7nA12 HIS 13 HD2 -0.05 -0.07 0.04 -0.04 6.97 6.85 2e7nA12 HIS 13 HE1 -0.10 0.05 -0.02 -0.04 7.75 7.64 2e7nA12 LEU 14 H 0.07 -0.06 0.06 -0.55 8.37 7.89 2e7nA12 LEU 14 HA 0.01 0.01 0.37 -0.75 4.35 3.99 2e7nA12 LEU 14 HB2 0.06 -0.19 0.15 -0.04 1.64 1.62 2e7nA12 LEU 14 HB3 0.04 0.01 0.12 -0.04 1.64 1.77 2e7nA12 LEU 14 HG 0.04 0.09 -0.13 -0.04 1.64 1.60 2e7nA12 LEU 14 HD13 0.05 -0.05 -0.33 -0.04 0.93 0.55 2e7nA12 LEU 14 HD23 0.12 0.03 -0.21 -0.04 0.89 0.79 2e7nA12 ARG 15 H 0.03 0.71 -0.35 -0.55 8.46 8.30 2e7nA12 ARG 15 HA -0.00 0.04 0.26 -0.75 4.34 3.88 2e7nA12 ARG 15 HB2 0.01 -0.01 -0.03 -0.04 1.90 1.83 2e7nA12 ARG 15 HB3 0.01 0.00 -0.13 -0.04 1.80 1.65 2e7nA12 ARG 15 HG2 0.03 0.07 -0.31 -0.04 1.67 1.42 2e7nA12 ARG 15 HG3 0.07 0.05 -0.26 -0.04 1.67 1.50 2e7nA12 ARG 15 HD2 0.01 -0.03 -0.10 -0.04 3.22 3.06 2e7nA12 ARG 15 HD3 0.03 0.04 0.00 -0.04 3.22 3.25 2e7nA12 TYR 16 H 0.12 0.37 -0.77 -0.55 8.29 7.46 2e7nA12 TYR 16 HA -0.05 0.11 0.70 -0.75 4.56 4.57 2e7nA12 TYR 16 HB2 -0.03 0.02 0.10 -0.04 3.06 3.10 2e7nA12 TYR 16 HB3 -0.06 0.18 0.25 -0.04 2.98 3.31 2e7nA12 TYR 16 HD2 -0.07 -0.01 -0.24 -0.04 7.15 6.79 2e7nA12 TYR 16 HE2 -0.06 0.03 -0.07 -0.04 6.85 6.71 2e7nA12 CYS 17 H 0.08 0.47 0.15 -0.55 8.50 8.66 2e7nA12 CYS 17 HA 0.02 0.04 0.37 -0.75 4.58 4.26 2e7nA12 CYS 17 HB2 -0.37 0.03 0.15 -0.04 2.97 2.74 2e7nA12 CYS 17 HB3 -1.44 -0.03 -0.00 -0.04 2.97 1.45 2e7nA12 ASP 18 H -0.19 0.47 -0.46 -0.55 8.40 7.68 2e7nA12 ASP 18 HA -0.19 -0.00 0.29 -0.75 4.63 3.97 2e7nA12 ASP 18 HB2 -0.07 0.02 0.02 -0.04 2.71 2.64 2e7nA12 ASP 18 HB3 -0.08 0.17 -0.04 -0.04 2.70 2.70 2e7nA12 SER 19 H -0.18 0.45 -0.36 -0.55 8.46 7.82 2e7nA12 SER 19 HA -0.06 0.03 0.48 -0.75 4.49 4.18 2e7nA12 SER 19 HB2 -0.14 -0.05 0.02 -0.04 3.95 3.75 2e7nA12 SER 19 HB3 -0.20 0.05 0.12 -0.04 3.93 3.86 2e7nA12 ILE 20 H -0.13 0.32 -0.09 -0.55 8.25 7.80 2e7nA12 ILE 20 HA 0.06 -0.01 0.29 -0.75 4.18 3.77 2e7nA12 ILE 20 HB 0.23 0.17 0.07 -0.04 1.89 2.32 2e7nA12 ILE 20 HG12 0.09 -0.01 -0.01 -0.04 1.49 1.52 2e7nA12 ILE 20 HG13 0.01 0.07 0.07 -0.04 1.21 1.32 2e7nA12 ILE 20 HG23 0.28 -0.02 0.03 -0.04 0.93 1.17 2e7nA12 ILE 20 HD13 0.21 -0.00 -0.13 -0.04 0.88 0.91 2e7nA12 LEU 21 H 0.08 0.30 -0.97 -0.55 8.37 7.24 2e7nA12 LEU 21 HA 0.23 0.03 0.55 -0.75 4.35 4.40 2e7nA12 LEU 21 HB2 0.37 -0.04 -0.01 -0.04 1.64 1.93 2e7nA12 LEU 21 HB3 0.12 0.28 0.13 -0.04 1.64 2.13 2e7nA12 LEU 21 HG 0.09 0.02 -0.30 -0.04 1.64 1.41 2e7nA12 LEU 21 HD13 0.11 -0.02 -0.06 -0.04 0.93 0.91 2e7nA12 LEU 21 HD23 0.17 -0.00 -0.14 -0.04 0.89 0.88 2e7nA12 ARG 22 H 0.05 0.34 0.14 -0.55 8.46 8.43 2e7nA12 ARG 22 HA 0.05 0.02 0.34 -0.75 4.34 3.99 2e7nA12 ARG 22 HB2 0.02 -0.03 0.10 -0.04 1.90 1.95 2e7nA12 ARG 22 HB3 0.01 0.04 0.18 -0.04 1.80 2.00 2e7nA12 ARG 22 HG2 0.00 0.18 0.06 -0.04 1.67 1.86 2e7nA12 ARG 22 HG3 0.02 -0.03 -0.44 -0.04 1.67 1.19 2e7nA12 ARG 22 HD2 -0.00 -0.02 -0.04 -0.04 3.22 3.11 2e7nA12 ARG 22 HD3 -0.02 0.00 0.00 -0.04 3.22 3.17 2e7nA12 GLU 23 H 0.08 0.39 -0.68 -0.55 8.60 7.85 2e7nA12 GLU 23 HA 0.10 0.07 0.48 -0.75 4.29 4.18 2e7nA12 GLU 23 HB2 0.08 -0.02 -0.06 -0.04 2.09 2.05 2e7nA12 GLU 23 HB3 0.11 0.10 -0.02 -0.04 1.99 2.14 2e7nA12 GLU 23 HG2 0.15 -0.01 -0.09 -0.04 2.34 2.35 2e7nA12 GLU 23 HG3 0.25 0.04 -0.45 -0.04 2.34 2.13 2e7nA12 MET 24 H 0.17 0.42 -0.04 -0.55 8.47 8.47 2e7nA12 MET 24 HA 0.25 -0.03 0.38 -0.75 4.52 4.38 2e7nA12 MET 24 HB2 0.16 0.11 0.18 -0.04 2.15 2.56 2e7nA12 MET 24 HB3 0.14 -0.05 0.07 -0.04 2.03 2.15 2e7nA12 MET 24 HG2 0.14 -0.07 0.08 -0.04 2.63 2.73 2e7nA12 MET 24 HG3 0.23 0.31 0.17 -0.04 2.56 3.23 2e7nA12 MET 24 HE3 0.16 0.01 -0.04 -0.04 2.10 2.18 2e7nA12 LEU 25 H 0.14 0.32 -0.80 -0.55 8.37 7.48 2e7nA12 LEU 25 HA 0.21 0.10 0.55 -0.75 4.35 4.46 2e7nA12 LEU 25 HB2 0.05 0.11 0.01 -0.04 1.64 1.76 2e7nA12 LEU 25 HB3 -0.00 -0.06 0.15 -0.04 1.64 1.69 2e7nA12 LEU 25 HG 0.01 -0.01 -0.14 -0.04 1.64 1.45 2e7nA12 LEU 25 HD13 -0.02 -0.01 -0.12 -0.04 0.93 0.74 2e7nA12 LEU 25 HD23 -0.34 -0.01 -0.06 -0.04 0.89 0.44 2e7nA12 SER 26 H 0.21 0.27 -0.74 -0.55 8.46 7.65 2e7nA12 SER 26 HA 0.06 0.18 0.83 -0.75 4.49 4.80 2e7nA12 SER 26 HB2 0.03 0.15 0.10 -0.04 3.95 4.19 2e7nA12 SER 26 HB3 -0.05 0.02 0.11 -0.04 3.93 3.97 2e7nA12 LYS 27 H 0.02 0.21 0.15 -0.55 8.42 8.24 2e7nA12 LYS 27 HA 0.03 0.11 0.33 -0.75 4.32 4.05 2e7nA12 LYS 27 HB2 0.02 0.06 0.13 -0.04 1.87 2.04 2e7nA12 LYS 27 HB3 -0.02 -0.05 0.13 -0.04 1.79 1.82 2e7nA12 LYS 27 HG2 -0.01 0.01 -0.03 -0.04 1.46 1.39 2e7nA12 LYS 27 HG3 -0.03 0.02 -0.28 -0.04 1.46 1.12 2e7nA12 LYS 27 HD2 -0.00 -0.01 0.04 -0.04 1.69 1.68 2e7nA12 LYS 27 HD3 0.00 0.02 0.01 -0.04 1.68 1.66 2e7nA12 LYS 27 HE2 -0.04 0.02 -0.02 -0.04 2.99 2.91 2e7nA12 LYS 27 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.89 2e7nA12 LYS 28 H -0.10 0.09 -0.17 -0.55 8.42 7.68 2e7nA12 LYS 28 HA -0.08 0.08 0.35 -0.75 4.32 3.91 2e7nA12 LYS 28 HB2 -0.12 0.02 0.08 -0.04 1.87 1.81 2e7nA12 LYS 28 HB3 -0.38 -0.04 0.06 -0.04 1.79 1.39 2e7nA12 LYS 28 HG2 -0.05 0.03 -0.33 -0.04 1.46 1.06 2e7nA12 LYS 28 HG3 -0.03 0.01 -0.01 -0.04 1.46 1.39 2e7nA12 LYS 28 HD2 -0.62 -0.00 -0.06 -0.04 1.69 0.97 2e7nA12 LYS 28 HD3 0.11 0.02 -0.07 -0.04 1.68 1.70 2e7nA12 LYS 28 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 2e7nA12 LYS 28 HE3 -0.09 -0.03 -0.00 -0.04 2.99 2.83 2e7nA12 HIS 29 H -0.33 0.13 -0.21 -0.55 8.41 7.45 2e7nA12 HIS 29 HA -0.73 0.05 0.46 -0.75 4.63 3.66 2e7nA12 HIS 29 HB2 0.05 0.21 0.05 -0.04 3.26 3.54 2e7nA12 HIS 29 HB3 0.07 -0.02 0.08 -0.04 3.20 3.29 2e7nA12 HIS 29 HD2 0.11 0.24 -0.13 -0.04 6.97 7.15 2e7nA12 HIS 29 HE1 0.15 0.01 -0.05 -0.04 7.75 7.82 2e7nA12 ALA 30 H -0.05 0.32 -0.59 -0.55 8.40 7.53 2e7nA12 ALA 30 HA -0.18 -0.02 0.22 -0.75 4.34 3.60 2e7nA12 ALA 30 HB3 -0.07 0.03 0.04 -0.04 1.41 1.37 2e7nA12 ALA 31 H -0.25 0.29 -0.86 -0.55 8.40 7.03 2e7nA12 ALA 31 HA 0.10 0.06 0.50 -0.75 4.34 4.25 2e7nA12 ALA 31 HB3 -0.06 0.01 0.09 -0.04 1.41 1.41 2e7nA12 TYR 32 H -0.63 0.46 -0.03 -0.55 8.29 7.54 2e7nA12 TYR 32 HA 0.03 0.15 0.88 -0.75 4.56 4.86 2e7nA12 TYR 32 HB2 0.06 0.25 0.30 -0.04 3.06 3.64 2e7nA12 TYR 32 HB3 0.08 -0.02 0.07 -0.04 2.98 3.07 2e7nA12 TYR 32 HD2 0.09 0.00 -0.10 -0.04 7.15 7.10 2e7nA12 TYR 32 HE2 0.07 -0.01 -0.05 -0.04 6.85 6.82 2e7nA12 ALA 33 H -0.01 0.15 -0.21 -0.55 8.40 7.79 2e7nA12 ALA 33 HA 0.21 0.16 0.78 -0.75 4.34 4.73 2e7nA12 ALA 33 HB3 0.17 0.02 -0.05 -0.04 1.41 1.52 2e7nA12 TRP 34 H -0.12 0.14 -0.05 -0.55 7.97 7.39 2e7nA12 TRP 34 HA -0.75 0.07 0.66 -0.75 4.62 3.85 2e7nA12 TRP 34 HB2 -0.28 -0.08 0.10 -0.04 3.23 2.93 2e7nA12 TRP 34 HB3 -0.45 0.33 0.20 -0.04 3.23 3.27 2e7nA12 TRP 34 HD1 -0.12 0.19 0.05 -0.04 7.22 7.30 2e7nA12 TRP 34 HE1 -0.02 0.05 0.09 -0.04 10.20 10.29 2e7nA12 TRP 34 HE3 -0.05 -0.08 -0.38 -0.04 7.59 7.03 2e7nA12 TRP 34 HZ2 -0.01 -0.03 0.01 -0.04 7.44 7.37 2e7nA12 TRP 34 HZ3 -0.05 0.01 -0.07 -0.04 7.13 6.98 2e7nA12 TRP 34 HH2 -0.02 -0.02 -0.01 -0.04 7.19 7.09 2e7nA12 PRO 35 HA -1.22 0.06 0.28 -0.51 4.44 3.05 2e7nA12 PRO 35 HB2 -1.03 0.06 -0.15 -0.04 2.28 1.13 2e7nA12 PRO 35 HB3 -0.94 0.02 0.06 -0.04 2.02 1.11 2e7nA12 PRO 35 HG2 -0.56 0.11 -0.11 -0.04 2.03 1.43 2e7nA12 PRO 35 HG3 -1.54 0.03 0.02 -0.04 2.03 0.50 2e7nA12 PRO 35 HD2 -0.41 0.04 -0.39 -0.04 3.68 2.88 2e7nA12 PRO 35 HD3 -2.24 0.14 0.01 -0.04 3.65 1.52 2e7nA12 PHE 36 H 0.13 0.02 -1.11 -0.55 8.34 6.82 2e7nA12 PHE 36 HA -0.09 0.22 0.79 -0.75 4.62 4.79 2e7nA12 PHE 36 HB2 -0.00 0.12 -0.02 -0.04 3.15 3.21 2e7nA12 PHE 36 HB3 -0.11 -0.23 0.06 -0.04 3.06 2.75 2e7nA12 PHE 36 HD2 -0.19 0.00 -0.12 -0.04 7.28 6.93 2e7nA12 PHE 36 HE2 -0.23 0.07 -0.13 -0.04 7.38 7.06 2e7nA12 PHE 36 HZ -0.16 0.00 -0.02 -0.04 7.32 7.09 2e7nA12 TYR 37 H 0.48 0.06 0.01 -0.55 8.29 8.28 2e7nA12 TYR 37 HA 0.10 -0.08 0.35 -0.75 4.56 4.18 2e7nA12 TYR 37 HB2 0.25 0.16 0.31 -0.04 3.06 3.74 2e7nA12 TYR 37 HB3 0.13 -0.02 0.04 -0.04 2.98 3.09 2e7nA12 TYR 37 HD2 0.13 0.00 0.10 -0.04 7.15 7.34 2e7nA12 TYR 37 HE2 0.09 0.03 -0.08 -0.04 6.85 6.85 2e7nA12 LYS 38 H 0.30 0.14 -0.10 -0.55 8.42 8.20 2e7nA12 LYS 38 HA 0.09 0.03 0.47 -0.75 4.32 4.15 2e7nA12 LYS 38 HB2 0.14 0.01 -0.01 -0.04 1.87 1.97 2e7nA12 LYS 38 HB3 0.06 0.05 0.02 -0.04 1.79 1.88 2e7nA12 LYS 38 HG2 0.12 -0.01 0.00 -0.04 1.46 1.53 2e7nA12 LYS 38 HG3 0.21 -0.02 0.02 -0.04 1.46 1.63 2e7nA12 LYS 38 HD2 0.08 -0.01 -0.02 -0.04 1.69 1.71 2e7nA12 LYS 38 HD3 0.05 0.01 -0.00 -0.04 1.68 1.70 2e7nA12 LYS 38 HE2 0.04 -0.00 -0.01 -0.04 2.99 2.97 2e7nA12 LYS 38 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.95 2e7nA12 PRO 39 HA -0.02 0.06 0.42 -0.51 4.44 4.39 2e7nA12 PRO 39 HB2 -0.03 0.04 -0.08 -0.04 2.28 2.16 2e7nA12 PRO 39 HB3 -0.01 -0.00 0.09 -0.04 2.02 2.06 2e7nA12 PRO 39 HG2 -0.01 -0.01 0.01 -0.04 2.03 1.97 2e7nA12 PRO 39 HG3 -0.00 0.03 0.05 -0.04 2.03 2.07 2e7nA12 PRO 39 HD2 0.02 0.04 0.21 -0.04 3.68 3.91 2e7nA12 PRO 39 HD3 0.02 0.17 0.23 -0.04 3.65 4.03 2e7nA12 VAL 40 H -0.10 0.11 0.12 -0.55 8.24 7.82 2e7nA12 VAL 40 HA -0.26 0.16 0.72 -0.75 4.13 3.99 2e7nA12 VAL 40 HB -0.34 0.11 0.05 -0.04 2.12 1.90 2e7nA12 VAL 40 HG13 -0.20 -0.02 0.02 -0.04 0.97 0.73 2e7nA12 VAL 40 HG23 -1.38 -0.02 -0.10 -0.04 0.95 -0.59 2e7nA12 ASP 41 H -0.23 0.27 0.06 -0.55 8.40 7.95 2e7nA12 ASP 41 HA -0.13 0.16 0.92 -0.75 4.63 4.83 2e7nA12 ASP 41 HB2 -0.07 0.12 -0.16 -0.04 2.71 2.56 2e7nA12 ASP 41 HB3 -0.07 -0.11 0.14 -0.04 2.70 2.62 2e7nA12 ALA 42 H -0.16 0.20 0.07 -0.55 8.40 7.96 2e7nA12 ALA 42 HA -0.10 0.10 0.35 -0.75 4.34 3.93 2e7nA12 ALA 42 HB3 -0.06 -0.01 0.10 -0.04 1.41 1.40 2e7nA12 GLU 43 H -0.02 -0.07 -0.17 -0.55 8.60 7.79 2e7nA12 GLU 43 HA -0.00 0.16 0.47 -0.75 4.29 4.16 2e7nA12 GLU 43 HB2 -0.00 -0.14 0.11 -0.04 2.09 2.02 2e7nA12 GLU 43 HB3 0.00 0.07 -0.01 -0.04 1.99 2.01 2e7nA12 GLU 43 HG2 0.03 0.07 0.01 -0.04 2.34 2.40 2e7nA12 GLU 43 HG3 0.03 -0.11 0.06 -0.04 2.34 2.28 2e7nA12 ALA 44 H -0.03 -0.08 -0.08 -0.55 8.40 7.67 2e7nA12 ALA 44 HA -0.02 0.02 0.32 -0.75 4.34 3.91 2e7nA12 ALA 44 HB3 -0.03 -0.02 0.06 -0.04 1.41 1.39 2e7nA12 LEU 45 H -0.06 0.27 -0.15 -0.55 8.37 7.89 2e7nA12 LEU 45 HA -0.03 0.03 0.48 -0.75 4.35 4.08 2e7nA12 LEU 45 HB2 -0.08 0.14 0.00 -0.04 1.64 1.66 2e7nA12 LEU 45 HB3 -0.03 -0.04 -0.04 -0.04 1.64 1.49 2e7nA12 LEU 45 HG -0.05 -0.07 -0.00 -0.04 1.64 1.48 2e7nA12 LEU 45 HD13 -0.11 -0.00 0.00 -0.04 0.93 0.78 2e7nA12 LEU 45 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 2e7nA12 GLU 46 H -0.02 0.07 0.08 -0.55 8.60 8.19 2e7nA12 GLU 46 HA -0.05 0.20 0.56 -0.75 4.29 4.25 2e7nA12 GLU 46 HB2 -0.02 -0.04 0.24 -0.04 2.09 2.22 2e7nA12 GLU 46 HB3 -0.07 -0.02 0.12 -0.04 1.99 1.98 2e7nA12 GLU 46 HG2 -0.03 0.11 -0.00 -0.04 2.34 2.37 2e7nA12 GLU 46 HG3 -0.02 -0.02 0.08 -0.04 2.34 2.34 2e7nA12 LEU 47 H -0.03 0.71 0.04 -0.55 8.37 8.55 2e7nA12 LEU 47 HA 0.04 0.12 0.87 -0.75 4.35 4.62 2e7nA12 LEU 47 HB2 0.05 0.01 0.03 -0.04 1.64 1.69 2e7nA12 LEU 47 HB3 0.21 -0.01 -0.12 -0.04 1.64 1.68 2e7nA12 LEU 47 HG 0.01 -0.08 -0.66 -0.04 1.64 0.87 2e7nA12 LEU 47 HD13 -0.07 -0.03 -0.17 -0.04 0.93 0.62 2e7nA12 LEU 47 HD23 0.16 0.03 -0.09 -0.04 0.89 0.95 2e7nA12 HIS 48 H -0.04 0.19 0.04 -0.55 8.41 8.05 2e7nA12 HIS 48 HA 0.03 0.05 0.33 -0.75 4.63 4.29 2e7nA12 HIS 48 HB2 0.03 -0.01 0.11 -0.04 3.26 3.36 2e7nA12 HIS 48 HB3 0.03 0.02 -0.01 -0.04 3.20 3.19 2e7nA12 HIS 48 HD2 0.02 0.01 0.04 -0.04 6.97 6.99 2e7nA12 HIS 48 HE1 0.01 0.00 0.02 -0.04 7.75 7.73 2e7nA12 ASP 49 H 0.18 0.08 -0.54 -0.55 8.40 7.58 2e7nA12 ASP 49 HA 0.11 0.05 0.51 -0.75 4.63 4.54 2e7nA12 ASP 49 HB2 0.10 -0.01 -0.18 -0.04 2.71 2.58 2e7nA12 ASP 49 HB3 0.09 -0.15 -0.09 -0.04 2.70 2.52 2e7nA12 TYR 50 H 0.08 0.08 0.15 -0.55 8.29 8.04 2e7nA12 TYR 50 HA 0.14 0.28 0.89 -0.75 4.56 5.12 2e7nA12 TYR 50 HB2 -0.19 0.06 -0.03 -0.04 3.06 2.86 2e7nA12 TYR 50 HB3 -0.42 -0.10 0.14 -0.04 2.98 2.56 2e7nA12 TYR 50 HD2 -0.86 0.01 -0.06 -0.04 7.15 6.20 2e7nA12 TYR 50 HE2 -0.54 0.03 -0.05 -0.04 6.85 6.25 2e7nA12 HIS 51 H -0.20 0.02 0.17 -0.55 8.41 7.85 2e7nA12 HIS 51 HA -0.14 0.30 0.48 -0.75 4.63 4.53 2e7nA12 HIS 51 HB2 0.03 -0.10 0.13 -0.04 3.26 3.28 2e7nA12 HIS 51 HB3 -0.00 0.16 0.06 -0.04 3.20 3.37 2e7nA12 HIS 51 HD2 0.06 0.00 0.09 -0.04 6.97 7.08 2e7nA12 HIS 51 HE1 0.10 0.04 0.03 -0.04 7.75 7.89 2e7nA12 ASP 52 H 0.10 -0.04 -0.18 -0.55 8.40 7.74 2e7nA12 ASP 52 HA 0.04 0.05 0.22 -0.75 4.63 4.18 2e7nA12 ASP 52 HB2 0.06 -0.05 -0.16 -0.04 2.71 2.51 2e7nA12 ASP 52 HB3 0.03 0.06 -0.09 -0.04 2.70 2.66 2e7nA12 ILE 53 H 0.00 0.05 -0.93 -0.55 8.25 6.82 2e7nA12 ILE 53 HA -0.00 0.10 0.66 -0.75 4.18 4.18 2e7nA12 ILE 53 HB 0.14 0.06 0.10 -0.04 1.89 2.15 2e7nA12 ILE 53 HG12 -0.01 0.01 -0.05 -0.04 1.49 1.39 2e7nA12 ILE 53 HG13 0.04 -0.16 -0.22 -0.04 1.21 0.82 2e7nA12 ILE 53 HG23 0.03 -0.00 -0.12 -0.04 0.93 0.80 2e7nA12 ILE 53 HD13 0.01 0.05 0.04 -0.04 0.88 0.94 2e7nA12 ILE 54 H -0.21 0.43 0.16 -0.55 8.25 8.07 2e7nA12 ILE 54 HA -0.09 0.06 0.77 -0.75 4.18 4.16 2e7nA12 ILE 54 HB -0.63 -0.03 0.05 -0.04 1.89 1.24 2e7nA12 ILE 54 HG12 -0.32 0.02 -0.01 -0.04 1.49 1.13 2e7nA12 ILE 54 HG13 -0.45 -0.04 -0.01 -0.04 1.21 0.66 2e7nA12 ILE 54 HG23 -0.04 -0.04 -0.28 -0.04 0.93 0.53 2e7nA12 ILE 54 HD13 -0.00 0.00 0.01 -0.04 0.88 0.85 2e7nA12 LYS 55 H -0.15 0.12 0.11 -0.55 8.42 7.94 2e7nA12 LYS 55 HA -0.08 0.16 0.55 -0.75 4.32 4.20 2e7nA12 LYS 55 HB2 -0.48 -0.08 0.14 -0.04 1.87 1.41 2e7nA12 LYS 55 HB3 -0.21 -0.02 -0.01 -0.04 1.79 1.51 2e7nA12 LYS 55 HG2 -0.11 0.12 -0.08 -0.04 1.46 1.34 2e7nA12 LYS 55 HG3 -0.15 -0.02 0.00 -0.04 1.46 1.25 2e7nA12 LYS 55 HD2 -0.08 -0.06 -0.03 -0.04 1.69 1.49 2e7nA12 LYS 55 HD3 -0.06 0.04 -0.08 -0.04 1.68 1.54 2e7nA12 LYS 55 HE2 -0.05 0.14 -0.08 -0.04 2.99 2.96 2e7nA12 LYS 55 HE3 -0.05 -0.05 -0.03 -0.04 2.99 2.82 2e7nA12 HIS 56 H -0.34 0.06 -0.02 -0.55 8.41 7.57 2e7nA12 HIS 56 HA 0.01 0.26 0.88 -0.75 4.63 5.03 2e7nA12 HIS 56 HB2 0.00 0.01 0.03 -0.04 3.26 3.26 2e7nA12 HIS 56 HB3 0.00 0.02 -0.02 -0.04 3.20 3.16 2e7nA12 HIS 56 HD2 0.00 0.01 -0.02 -0.04 6.97 6.92 2e7nA12 HIS 56 HE1 0.00 0.04 0.01 -0.04 7.75 7.75 2e7nA12 PRO 57 HA 0.09 0.03 0.41 -0.51 4.44 4.46 2e7nA12 PRO 57 HB2 0.19 0.00 -0.06 -0.04 2.28 2.37 2e7nA12 PRO 57 HB3 0.22 0.01 -0.00 -0.04 2.02 2.21 2e7nA12 PRO 57 HG2 0.13 -0.01 0.08 -0.04 2.03 2.19 2e7nA12 PRO 57 HG3 0.28 0.02 0.01 -0.04 2.03 2.29 2e7nA12 PRO 57 HD2 0.09 0.12 0.18 -0.04 3.68 4.03 2e7nA12 PRO 57 HD3 0.09 0.27 -0.49 -0.04 3.65 3.48 2e7nA12 MET 58 H 0.05 0.22 0.24 -0.55 8.47 8.43 2e7nA12 MET 58 HA 0.01 0.15 0.85 -0.75 4.52 4.78 2e7nA12 MET 58 HB2 -0.04 0.10 -0.17 -0.04 2.15 2.00 2e7nA12 MET 58 HB3 -0.07 -0.00 -0.01 -0.04 2.03 1.91 2e7nA12 MET 58 HG2 -0.09 0.01 -0.02 -0.04 2.63 2.50 2e7nA12 MET 58 HG3 -0.09 0.01 0.01 -0.04 2.56 2.46 2e7nA12 MET 58 HE3 -0.01 0.02 -0.03 -0.04 2.10 2.04 2e7nA12 ASP 59 H -0.02 0.18 0.22 -0.55 8.40 8.23 2e7nA12 ASP 59 HA 0.03 0.21 0.57 -0.75 4.63 4.69 2e7nA12 ASP 59 HB2 0.04 0.09 0.14 -0.04 2.71 2.94 2e7nA12 ASP 59 HB3 0.02 0.21 -0.03 -0.04 2.70 2.87 2e7nA12 LEU 60 H 0.02 0.37 0.09 -0.55 8.37 8.31 2e7nA12 LEU 60 HA -0.07 0.06 0.44 -0.75 4.35 4.03 2e7nA12 LEU 60 HB2 0.01 0.10 -0.00 -0.04 1.64 1.71 2e7nA12 LEU 60 HB3 -0.05 0.04 -0.09 -0.04 1.64 1.50 2e7nA12 LEU 60 HG -0.16 -0.01 -0.02 -0.04 1.64 1.40 2e7nA12 LEU 60 HD13 0.07 0.04 -0.08 -0.04 0.93 0.92 2e7nA12 LEU 60 HD23 -0.09 -0.01 -0.03 -0.04 0.89 0.72 2e7nA12 SER 61 H -0.01 0.23 -0.13 -0.55 8.46 8.00 2e7nA12 SER 61 HA -0.03 0.10 0.33 -0.75 4.49 4.13 2e7nA12 SER 61 HB2 -0.01 0.02 0.05 -0.04 3.95 3.97 2e7nA12 SER 61 HB3 -0.01 0.19 0.10 -0.04 3.93 4.17 2e7nA12 THR 62 H -0.01 0.13 -0.60 -0.55 8.28 7.25 2e7nA12 THR 62 HA -0.01 0.14 0.60 -0.75 4.39 4.36 2e7nA12 THR 62 HB -0.01 0.03 0.19 -0.04 4.32 4.48 2e7nA12 THR 62 HG23 -0.02 0.01 -0.07 -0.04 1.22 1.09 2e7nA12 VAL 63 H 0.00 0.40 0.11 -0.55 8.24 8.21 2e7nA12 VAL 63 HA 0.21 -0.00 0.34 -0.75 4.13 3.92 2e7nA12 VAL 63 HB 0.04 0.10 0.09 -0.04 2.12 2.31 2e7nA12 VAL 63 HG13 0.16 0.00 -0.02 -0.04 0.97 1.07 2e7nA12 VAL 63 HG23 -0.08 0.06 0.04 -0.04 0.95 0.92 2e7nA12 LYS 64 H 0.04 0.28 -0.92 -0.55 8.42 7.27 2e7nA12 LYS 64 HA 0.11 0.06 0.62 -0.75 4.32 4.35 2e7nA12 LYS 64 HB2 0.03 0.07 -0.00 -0.04 1.87 1.93 2e7nA12 LYS 64 HB3 0.01 0.10 0.01 -0.04 1.79 1.86 2e7nA12 LYS 64 HG2 0.03 -0.06 -0.01 -0.04 1.46 1.39 2e7nA12 LYS 64 HG3 0.04 -0.01 -0.03 -0.04 1.46 1.42 2e7nA12 LYS 64 HD2 -0.00 0.02 -0.07 -0.04 1.69 1.60 2e7nA12 LYS 64 HD3 0.00 -0.01 -0.05 -0.04 1.68 1.58 2e7nA12 LYS 64 HE2 -0.03 -0.00 -0.04 -0.04 2.99 2.87 2e7nA12 LYS 64 HE3 -0.01 -0.00 -0.07 -0.04 2.99 2.86 2e7nA12 ARG 65 H 0.00 0.32 0.07 -0.55 8.46 8.30 2e7nA12 ARG 65 HA -0.01 0.03 0.43 -0.75 4.34 4.03 2e7nA12 ARG 65 HB2 -0.02 -0.04 0.13 -0.04 1.90 1.93 2e7nA12 ARG 65 HB3 -0.02 0.24 0.31 -0.04 1.80 2.29 2e7nA12 ARG 65 HG2 -0.04 0.01 0.16 -0.04 1.67 1.76 2e7nA12 ARG 65 HG3 -0.05 -0.01 -0.40 -0.04 1.67 1.17 2e7nA12 ARG 65 HD2 -0.02 0.02 -0.00 -0.04 3.22 3.18 2e7nA12 ARG 65 HD3 -0.03 -0.05 -0.02 -0.04 3.22 3.07 2e7nA12 LYS 66 H -0.06 0.62 -0.31 -0.55 8.42 8.11 2e7nA12 LYS 66 HA -0.16 0.13 0.47 -0.75 4.32 4.01 2e7nA12 LYS 66 HB2 -0.42 0.04 -0.03 -0.04 1.87 1.42 2e7nA12 LYS 66 HB3 -0.84 -0.07 -0.13 -0.04 1.79 0.71 2e7nA12 LYS 66 HG2 -0.20 0.04 -0.08 -0.04 1.46 1.18 2e7nA12 LYS 66 HG3 -0.14 -0.00 -0.13 -0.04 1.46 1.15 2e7nA12 LYS 66 HD2 -0.09 0.00 -0.10 -0.04 1.69 1.47 2e7nA12 LYS 66 HD3 -0.21 -0.03 -0.12 -0.04 1.68 1.28 2e7nA12 LYS 66 HE2 -0.05 0.01 -0.09 -0.04 2.99 2.82 2e7nA12 LYS 66 HE3 -0.50 -0.04 -0.17 -0.04 2.99 2.24 2e7nA12 MET 67 H 0.00 0.42 -0.09 -0.55 8.47 8.26 2e7nA12 MET 67 HA 0.17 -0.09 0.40 -0.75 4.52 4.25 2e7nA12 MET 67 HB2 0.55 -0.05 0.15 -0.04 2.15 2.75 2e7nA12 MET 67 HB3 0.21 0.14 0.24 -0.04 2.03 2.59 2e7nA12 MET 67 HG2 0.09 0.00 0.01 -0.04 2.63 2.69 2e7nA12 MET 67 HG3 0.08 0.06 -0.28 -0.04 2.56 2.37 2e7nA12 MET 67 HE3 -0.12 -0.01 -0.07 -0.04 2.10 1.86 2e7nA12 ASP 68 H 0.03 0.63 -0.24 -0.55 8.40 8.27 2e7nA12 ASP 68 HA 0.02 0.00 0.40 -0.75 4.63 4.30 2e7nA12 ASP 68 HB2 0.00 0.15 0.15 -0.04 2.71 2.97 2e7nA12 ASP 68 HB3 0.00 -0.04 -0.04 -0.04 2.70 2.58 2e7nA12 GLY 69 H -0.02 0.30 -0.39 -0.55 8.43 7.77 2e7nA12 GLY 69 HA2 -0.01 0.10 0.60 -0.51 4.01 4.19 2e7nA12 GLY 69 HA3 -0.02 0.00 0.33 -0.51 4.01 3.81 2e7nA12 ARG 70 H 0.01 0.38 -0.85 -0.55 8.46 7.45 2e7nA12 ARG 70 HA 0.04 0.01 0.32 -0.75 4.34 3.96 2e7nA12 ARG 70 HB2 0.01 0.06 -0.05 -0.04 1.90 1.88 2e7nA12 ARG 70 HB3 0.03 0.05 0.20 -0.04 1.80 2.04 2e7nA12 ARG 70 HG2 0.01 0.08 -0.10 -0.04 1.67 1.61 2e7nA12 ARG 70 HG3 0.01 -0.10 -0.02 -0.04 1.67 1.52 2e7nA12 ARG 70 HD2 0.03 0.24 0.09 -0.04 3.22 3.54 2e7nA12 ARG 70 HD3 0.03 0.10 0.07 -0.04 3.22 3.37 2e7nA12 GLU 71 H -0.06 0.55 -0.20 -0.55 8.60 8.34 2e7nA12 GLU 71 HA -0.03 0.16 0.56 -0.75 4.29 4.23 2e7nA12 GLU 71 HB2 -0.26 -0.17 -0.02 -0.04 2.09 1.60 2e7nA12 GLU 71 HB3 -0.12 -0.07 -0.03 -0.04 1.99 1.73 2e7nA12 GLU 71 HG2 -0.05 0.07 -0.06 -0.04 2.34 2.26 2e7nA12 GLU 71 HG3 -0.08 0.12 -0.01 -0.04 2.34 2.34 2e7nA12 TYR 72 H -0.03 0.04 -0.21 -0.55 8.29 7.53 2e7nA12 TYR 72 HA 0.07 0.06 0.34 -0.75 4.56 4.28 2e7nA12 TYR 72 HB2 0.10 0.04 -0.01 -0.04 3.06 3.15 2e7nA12 TYR 72 HB3 0.13 -0.08 -0.11 -0.04 2.98 2.87 2e7nA12 TYR 72 HD2 0.14 0.01 -0.10 -0.04 7.15 7.16 2e7nA12 TYR 72 HE2 0.16 0.15 0.01 -0.04 6.85 7.12 2e7nA12 PRO 73 HA 0.08 0.20 0.42 -0.51 4.44 4.63 2e7nA12 PRO 73 HB2 0.07 -0.01 -0.01 -0.04 2.28 2.30 2e7nA12 PRO 73 HB3 0.07 0.11 0.11 -0.04 2.02 2.27 2e7nA12 PRO 73 HG2 0.12 -0.21 0.17 -0.04 2.03 2.07 2e7nA12 PRO 73 HG3 0.10 0.10 0.10 -0.04 2.03 2.30 2e7nA12 PRO 73 HD2 0.32 -0.06 0.23 -0.04 3.68 4.13 2e7nA12 PRO 73 HD3 0.16 0.32 0.23 -0.04 3.65 4.32 2e7nA12 ASP 74 H 0.14 0.13 0.07 -0.55 8.40 8.19 2e7nA12 ASP 74 HA 0.08 0.13 0.53 -0.75 4.63 4.62 2e7nA12 ASP 74 HB2 0.08 -0.16 0.21 -0.04 2.71 2.80 2e7nA12 ASP 74 HB3 0.05 0.28 0.20 -0.04 2.70 3.19 2e7nA12 ALA 75 H 0.11 0.19 0.20 -0.55 8.40 8.35 2e7nA12 ALA 75 HA 0.18 0.08 0.35 -0.75 4.34 4.20 2e7nA12 ALA 75 HB3 0.23 0.05 0.05 -0.04 1.41 1.70 2e7nA12 GLN 76 H 0.14 0.06 -0.37 -0.55 8.47 7.75 2e7nA12 GLN 76 HA 0.12 0.11 0.39 -0.75 4.36 4.23 2e7nA12 GLN 76 HB2 0.08 -0.04 0.04 -0.04 2.15 2.18 2e7nA12 GLN 76 HB3 0.07 0.08 -0.01 -0.04 2.02 2.12 2e7nA12 GLN 76 HG2 0.11 -0.09 0.04 -0.04 2.40 2.42 2e7nA12 GLN 76 HG3 0.08 0.10 0.01 -0.04 2.39 2.54 2e7nA12 GLN 76 HE21 0.20 -0.14 -0.05 -0.04 6.97 6.94 2e7nA12 GLN 76 HE22 0.24 0.09 -0.05 -0.04 7.69 7.93 2e7nA12 GLY 77 H 0.09 0.07 -0.11 -0.55 8.43 7.94 2e7nA12 GLY 77 HA2 0.07 0.08 0.37 -0.51 4.01 4.02 2e7nA12 GLY 77 HA3 0.15 0.02 0.34 -0.51 4.01 4.01 2e7nA12 PHE 78 H -0.07 0.34 -0.24 -0.55 8.34 7.82 2e7nA12 PHE 78 HA -1.81 0.04 0.39 -0.75 4.62 2.48 2e7nA12 PHE 78 HB2 -0.55 -0.01 0.03 -0.04 3.15 2.58 2e7nA12 PHE 78 HB3 -0.16 0.05 0.13 -0.04 3.06 3.04 2e7nA12 PHE 78 HD2 -0.03 0.01 -0.03 -0.04 7.28 7.19 2e7nA12 PHE 78 HE2 0.22 0.02 -0.07 -0.04 7.38 7.51 2e7nA12 PHE 78 HZ 0.20 0.01 -0.15 -0.04 7.32 7.34 2e7nA12 ALA 79 H 0.09 0.56 -0.02 -0.55 8.40 8.49 2e7nA12 ALA 79 HA -0.22 -0.00 0.39 -0.75 4.34 3.76 2e7nA12 ALA 79 HB3 -0.13 0.06 0.09 -0.04 1.41 1.39 2e7nA12 ALA 80 H -0.08 0.73 -0.06 -0.55 8.40 8.44 2e7nA12 ALA 80 HA -0.09 -0.02 0.31 -0.75 4.34 3.79 2e7nA12 ALA 80 HB3 -0.03 0.06 0.06 -0.04 1.41 1.46 2e7nA12 ASP 81 H -0.15 0.40 -0.35 -0.55 8.40 7.76 2e7nA12 ASP 81 HA -0.11 0.02 0.43 -0.75 4.63 4.22 2e7nA12 ASP 81 HB2 -0.12 0.16 0.21 -0.04 2.71 2.92 2e7nA12 ASP 81 HB3 -0.04 -0.10 0.03 -0.04 2.70 2.55 2e7nA12 VAL 82 H -0.43 0.48 0.07 -0.55 8.24 7.81 2e7nA12 VAL 82 HA -0.42 -0.05 0.33 -0.75 4.13 3.23 2e7nA12 VAL 82 HB -0.57 0.07 0.20 -0.04 2.12 1.79 2e7nA12 VAL 82 HG13 -0.94 -0.01 -0.12 -0.04 0.97 -0.15 2e7nA12 VAL 82 HG23 -0.76 0.02 0.03 -0.04 0.95 0.19 2e7nA12 ARG 83 H -0.26 0.60 -0.13 -0.55 8.46 8.12 2e7nA12 ARG 83 HA 0.07 -0.02 0.37 -0.75 4.34 4.01 2e7nA12 ARG 83 HB2 -0.11 0.13 0.03 -0.04 1.90 1.92 2e7nA12 ARG 83 HB3 -0.04 -0.03 -0.02 -0.04 1.80 1.67 2e7nA12 ARG 83 HG2 -0.12 -0.02 0.00 -0.04 1.67 1.48 2e7nA12 ARG 83 HG3 -0.20 0.01 -0.00 -0.04 1.67 1.43 2e7nA12 ARG 83 HD2 -0.11 -0.04 -0.07 -0.04 3.22 2.96 2e7nA12 ARG 83 HD3 -0.09 0.02 -0.09 -0.04 3.22 3.02 2e7nA12 LEU 84 H -0.14 0.47 -0.23 -0.55 8.37 7.93 2e7nA12 LEU 84 HA -0.09 -0.04 0.41 -0.75 4.35 3.88 2e7nA12 LEU 84 HB2 -0.17 0.10 0.19 -0.04 1.64 1.72 2e7nA12 LEU 84 HB3 -0.16 0.07 0.28 -0.04 1.64 1.78 2e7nA12 LEU 84 HG -0.39 -0.05 -0.01 -0.04 1.64 1.15 2e7nA12 LEU 84 HD13 -0.12 0.01 -0.26 -0.04 0.93 0.52 2e7nA12 LEU 84 HD23 -0.63 -0.03 0.04 -0.04 0.89 0.22 2e7nA12 MET 85 H -0.20 0.74 -0.03 -0.55 8.47 8.43 2e7nA12 MET 85 HA -0.10 -0.05 0.32 -0.75 4.52 3.94 2e7nA12 MET 85 HB2 -0.25 -0.14 -0.12 -0.04 2.15 1.60 2e7nA12 MET 85 HB3 -0.59 0.26 0.10 -0.04 2.03 1.77 2e7nA12 MET 85 HG2 -0.63 0.04 -0.41 -0.04 2.63 1.60 2e7nA12 MET 85 HG3 0.02 0.08 -0.14 -0.04 2.56 2.47 2e7nA12 MET 85 HE3 -1.62 0.02 -0.04 -0.04 2.10 0.42 2e7nA12 PHE 86 H -0.31 0.41 -0.25 -0.55 8.34 7.64 2e7nA12 PHE 86 HA -0.09 -0.02 0.41 -0.75 4.62 4.17 2e7nA12 PHE 86 HB2 -0.07 0.16 0.18 -0.04 3.15 3.38 2e7nA12 PHE 86 HB3 -0.08 -0.03 -0.01 -0.04 3.06 2.89 2e7nA12 PHE 86 HD2 -0.24 0.01 0.00 -0.04 7.28 7.01 2e7nA12 PHE 86 HE2 -0.49 -0.02 -0.02 -0.04 7.38 6.81 2e7nA12 PHE 86 HZ -0.35 -0.04 -0.05 -0.04 7.32 6.83 2e7nA12 SER 87 H 0.14 0.60 0.03 -0.55 8.46 8.69 2e7nA12 SER 87 HA 0.23 -0.02 0.31 -0.75 4.49 4.25 2e7nA12 SER 87 HB2 0.06 0.18 0.17 -0.04 3.95 4.32 2e7nA12 SER 87 HB3 0.10 -0.06 0.04 -0.04 3.93 3.97 2e7nA12 ASN 88 H 0.04 0.47 -0.54 -0.55 8.53 7.95 2e7nA12 ASN 88 HA 0.07 0.00 0.50 -0.75 4.76 4.58 2e7nA12 ASN 88 HB2 0.03 0.32 0.23 -0.04 2.88 3.41 2e7nA12 ASN 88 HB3 0.02 -0.09 0.04 -0.04 2.79 2.71 2e7nA12 ASN 88 HD21 0.04 -0.08 0.10 -0.04 7.03 7.05 2e7nA12 ASN 88 HD22 0.15 0.48 0.02 -0.04 7.74 8.35 2e7nA12 CYS 89 H -0.03 0.46 0.15 -0.55 8.50 8.53 2e7nA12 CYS 89 HA -0.09 -0.05 0.42 -0.75 4.58 4.11 2e7nA12 CYS 89 HB2 -0.35 -0.08 0.06 -0.04 2.97 2.56 2e7nA12 CYS 89 HB3 -0.09 0.04 0.17 -0.04 2.97 3.05 2e7nA12 TYR 90 H -0.06 0.53 -0.40 -0.55 8.29 7.81 2e7nA12 TYR 90 HA 0.04 0.09 0.52 -0.75 4.56 4.46 2e7nA12 TYR 90 HB2 0.06 0.07 -0.05 -0.04 3.06 3.10 2e7nA12 TYR 90 HB3 0.03 -0.04 0.05 -0.04 2.98 2.98 2e7nA12 TYR 90 HD2 0.05 0.02 -0.17 -0.04 7.15 7.01 2e7nA12 TYR 90 HE2 -0.01 0.11 -0.03 -0.04 6.85 6.88 2e7nA12 LYS 91 H 0.11 0.21 -0.53 -0.55 8.42 7.66 2e7nA12 LYS 91 HA 0.09 0.10 0.82 -0.75 4.32 4.57 2e7nA12 LYS 91 HB2 0.09 0.12 0.11 -0.04 1.87 2.15 2e7nA12 LYS 91 HB3 0.08 -0.10 0.26 -0.04 1.79 1.99 2e7nA12 LYS 91 HG2 0.04 -0.02 0.02 -0.04 1.46 1.46 2e7nA12 LYS 91 HG3 0.04 -0.08 -0.00 -0.04 1.46 1.39 2e7nA12 LYS 91 HD2 0.03 -0.04 -0.13 -0.04 1.69 1.50 2e7nA12 LYS 91 HD3 0.05 0.07 -0.59 -0.04 1.68 1.18 2e7nA12 LYS 91 HE2 0.01 -0.07 -0.01 -0.04 2.99 2.89 2e7nA12 LYS 91 HE3 0.00 0.17 0.01 -0.04 2.99 3.12 2e7nA12 TYR 92 H 0.16 0.54 0.22 -0.55 8.29 8.66 2e7nA12 TYR 92 HA -0.02 -0.03 0.33 -0.75 4.56 4.09 2e7nA12 TYR 92 HB2 -0.04 -0.02 0.12 -0.04 3.06 3.08 2e7nA12 TYR 92 HB3 0.02 -0.07 0.15 -0.04 2.98 3.04 2e7nA12 TYR 92 HD2 -0.03 -0.00 -0.01 -0.04 7.15 7.07 2e7nA12 TYR 92 HE2 0.08 0.03 0.06 -0.04 6.85 6.98 2e7nA12 ASN 93 H 0.19 0.13 -0.10 -0.55 8.53 8.20 2e7nA12 ASN 93 HA -0.01 0.04 0.59 -0.75 4.76 4.63 2e7nA12 ASN 93 HB2 0.30 -0.07 0.09 -0.04 2.88 3.16 2e7nA12 ASN 93 HB3 0.29 -0.10 0.08 -0.04 2.79 3.02 2e7nA12 ASN 93 HD21 0.12 -0.15 0.08 -0.04 7.03 7.04 2e7nA12 ASN 93 HD22 -0.08 0.06 0.19 -0.04 7.74 7.87 2e7nA12 PRO 94 HA 0.03 0.24 0.44 -0.51 4.44 4.64 2e7nA12 PRO 94 HB2 0.02 -0.16 0.12 -0.04 2.28 2.22 2e7nA12 PRO 94 HB3 -0.00 0.11 0.16 -0.04 2.02 2.25 2e7nA12 PRO 94 HG2 0.04 -0.21 0.11 -0.04 2.03 1.93 2e7nA12 PRO 94 HG3 -0.02 0.08 0.11 -0.04 2.03 2.16 2e7nA12 PRO 94 HD2 0.11 -0.00 0.26 -0.04 3.68 4.00 2e7nA12 PRO 94 HD3 -0.02 0.23 0.25 -0.04 3.65 4.06 2e7nA12 PRO 95 HA 0.06 0.17 0.40 -0.51 4.44 4.56 2e7nA12 PRO 95 HB2 0.01 -0.00 0.06 -0.04 2.28 2.31 2e7nA12 PRO 95 HB3 0.01 0.08 0.13 -0.04 2.02 2.21 2e7nA12 PRO 95 HG2 0.01 -0.02 0.02 -0.04 2.03 2.01 2e7nA12 PRO 95 HG3 0.01 0.06 0.09 -0.04 2.03 2.14 2e7nA12 PRO 95 HD2 0.02 0.03 0.24 -0.04 3.68 3.92 2e7nA12 PRO 95 HD3 0.03 0.26 0.22 -0.04 3.65 4.11 2e7nA12 ASP 96 H 0.05 -0.02 -0.58 -0.55 8.40 7.30 2e7nA12 ASP 96 HA 0.04 0.19 0.67 -0.75 4.63 4.78 2e7nA12 ASP 96 HB2 0.02 0.02 0.01 -0.04 2.71 2.72 2e7nA12 ASP 96 HB3 0.02 -0.03 0.04 -0.04 2.70 2.68 2e7nA12 HIS 97 H 0.14 0.14 -0.18 -0.55 8.41 7.95 2e7nA12 HIS 97 HA 0.03 -0.04 0.38 -0.75 4.63 4.25 2e7nA12 HIS 97 HB2 0.02 0.07 0.14 -0.04 3.26 3.46 2e7nA12 HIS 97 HB3 0.04 0.06 0.04 -0.04 3.20 3.30 2e7nA12 HIS 97 HD2 0.03 0.07 0.06 -0.04 6.97 7.08 2e7nA12 HIS 97 HE1 0.05 0.03 0.05 -0.04 7.75 7.84 2e7nA12 GLU 98 H 0.31 0.13 0.24 -0.55 8.60 8.73 2e7nA12 GLU 98 HA 0.11 0.16 0.44 -0.75 4.29 4.24 2e7nA12 GLU 98 HB2 0.11 0.03 0.11 -0.04 2.09 2.31 2e7nA12 GLU 98 HB3 0.13 0.05 0.20 -0.04 1.99 2.33 2e7nA12 GLU 98 HG2 0.29 -0.17 0.13 -0.04 2.34 2.55 2e7nA12 GLU 98 HG3 0.14 0.04 -0.20 -0.04 2.34 2.28 2e7nA12 VAL 99 H 0.10 0.10 -0.15 -0.55 8.24 7.74 2e7nA12 VAL 99 HA -0.13 0.04 0.35 -0.75 4.13 3.64 2e7nA12 VAL 99 HB -0.56 -0.02 0.10 -0.04 2.12 1.59 2e7nA12 VAL 99 HG13 -0.69 0.00 -0.17 -0.04 0.97 0.07 2e7nA12 VAL 99 HG23 -0.52 0.01 0.04 -0.04 0.95 0.45 2e7nA12 VAL 100 H -0.04 0.34 -0.73 -0.55 8.24 7.25 2e7nA12 VAL 100 HA 0.12 0.04 0.31 -0.75 4.13 3.84 2e7nA12 VAL 100 HB 0.10 0.19 -0.03 -0.04 2.12 2.34 2e7nA12 VAL 100 HG13 0.22 -0.01 -0.09 -0.04 0.97 1.05 2e7nA12 VAL 100 HG23 0.11 -0.02 -0.05 -0.04 0.95 0.94 2e7nA12 ALA 101 H 0.06 0.44 -0.09 -0.55 8.40 8.27 2e7nA12 ALA 101 HA 0.05 0.04 0.45 -0.75 4.34 4.12 2e7nA12 ALA 101 HB3 0.04 0.04 0.11 -0.04 1.41 1.56 2e7nA12 MET 102 H 0.04 0.30 -0.28 -0.55 8.47 7.99 2e7nA12 MET 102 HA 0.09 0.01 0.53 -0.75 4.52 4.40 2e7nA12 MET 102 HB2 -0.04 0.12 0.19 -0.04 2.15 2.37 2e7nA12 MET 102 HB3 0.11 -0.07 0.15 -0.04 2.03 2.18 2e7nA12 MET 102 HG2 0.13 -0.03 0.01 -0.04 2.63 2.70 2e7nA12 MET 102 HG3 0.06 0.02 -0.02 -0.04 2.56 2.58 2e7nA12 MET 102 HE3 -0.12 -0.04 0.05 -0.04 2.10 1.96 2e7nA12 ALA 103 H 0.07 0.58 -0.03 -0.55 8.40 8.47 2e7nA12 ALA 103 HA 0.35 0.06 0.40 -0.75 4.34 4.40 2e7nA12 ALA 103 HB3 0.15 0.02 0.05 -0.04 1.41 1.60 2e7nA12 ARG 104 H 0.17 0.33 -0.52 -0.55 8.46 7.90 2e7nA12 ARG 104 HA 0.04 -0.00 0.42 -0.75 4.34 4.05 2e7nA12 ARG 104 HB2 0.02 0.22 0.18 -0.04 1.90 2.28 2e7nA12 ARG 104 HB3 -0.05 -0.06 -0.02 -0.04 1.80 1.63 2e7nA12 ARG 104 HG2 -0.12 -0.07 0.01 -0.04 1.67 1.45 2e7nA12 ARG 104 HG3 0.08 0.19 0.04 -0.04 1.67 1.94 2e7nA12 ARG 104 HD2 -0.18 0.01 -0.02 -0.04 3.22 2.99 2e7nA12 ARG 104 HD3 -0.05 0.01 0.02 -0.04 3.22 3.16 2e7nA12 LYS 105 H -0.06 0.44 0.01 -0.55 8.42 8.25 2e7nA12 LYS 105 HA -0.20 -0.03 0.36 -0.75 4.32 3.69 2e7nA12 LYS 105 HB2 -0.42 0.27 0.24 -0.04 1.87 1.92 2e7nA12 LYS 105 HB3 -1.16 -0.07 0.03 -0.04 1.79 0.55 2e7nA12 LYS 105 HG2 -0.33 -0.06 0.08 -0.04 1.46 1.11 2e7nA12 LYS 105 HG3 -0.17 0.10 0.17 -0.04 1.46 1.52 2e7nA12 LYS 105 HD2 -0.11 0.02 0.10 -0.04 1.69 1.66 2e7nA12 LYS 105 HD3 -0.47 -0.05 0.03 -0.04 1.68 1.15 2e7nA12 LYS 105 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.92 2e7nA12 LYS 105 HE3 -0.07 -0.03 0.01 -0.04 2.99 2.86 2e7nA12 LEU 106 H 0.04 0.43 -0.41 -0.55 8.37 7.89 2e7nA12 LEU 106 HA 0.08 -0.03 0.45 -0.75 4.35 4.10 2e7nA12 LEU 106 HB2 0.28 0.15 0.11 -0.04 1.64 2.14 2e7nA12 LEU 106 HB3 0.19 0.14 0.19 -0.04 1.64 2.12 2e7nA12 LEU 106 HG 0.16 -0.09 -0.10 -0.04 1.64 1.56 2e7nA12 LEU 106 HD13 0.13 -0.02 0.07 -0.04 0.93 1.07 2e7nA12 LEU 106 HD23 0.08 -0.00 0.04 -0.04 0.89 0.97 2e7nA12 GLN 107 H -0.20 0.50 0.09 -0.55 8.47 8.32 2e7nA12 GLN 107 HA -0.35 -0.07 0.38 -0.75 4.36 3.57 2e7nA12 GLN 107 HB2 -1.19 0.01 0.15 -0.04 2.15 1.09 2e7nA12 GLN 107 HB3 -0.31 0.13 0.21 -0.04 2.02 2.01 2e7nA12 GLN 107 HG2 -0.28 -0.10 0.01 -0.04 2.40 1.99 2e7nA12 GLN 107 HG3 -0.39 0.00 -0.01 -0.04 2.39 1.95 2e7nA12 GLN 107 HE21 -0.15 0.01 -0.05 -0.04 6.97 6.74 2e7nA12 GLN 107 HE22 -0.10 -0.01 -0.07 -0.04 7.69 7.46 2e7nA12 ASP 108 H -0.10 0.72 -0.32 -0.55 8.40 8.15 2e7nA12 ASP 108 HA -0.04 -0.03 0.34 -0.75 4.63 4.15 2e7nA12 ASP 108 HB2 -0.09 0.30 0.13 -0.04 2.71 3.01 2e7nA12 ASP 108 HB3 -0.05 -0.06 -0.03 -0.04 2.70 2.53 2e7nA12 VAL 109 H -0.03 0.49 -0.18 -0.55 8.24 7.98 2e7nA12 VAL 109 HA 0.01 0.02 0.52 -0.75 4.13 3.93 2e7nA12 VAL 109 HB -0.04 0.12 0.23 -0.04 2.12 2.39 2e7nA12 VAL 109 HG13 0.02 -0.04 -0.08 -0.04 0.97 0.83 2e7nA12 VAL 109 HG23 -0.07 0.01 0.07 -0.04 0.95 0.91 2e7nA12 PHE 110 H 0.16 0.57 0.09 -0.55 8.34 8.61 2e7nA12 PHE 110 HA 0.08 -0.01 0.36 -0.75 4.62 4.29 2e7nA12 PHE 110 HB2 0.07 0.00 0.08 -0.04 3.15 3.26 2e7nA12 PHE 110 HB3 -0.03 0.09 0.12 -0.04 3.06 3.20 2e7nA12 PHE 110 HD2 0.04 0.07 -0.20 -0.04 7.28 7.16 2e7nA12 PHE 110 HE2 -0.07 -0.01 -0.07 -0.04 7.38 7.19 2e7nA12 PHE 110 HZ -0.30 -0.06 -0.01 -0.04 7.32 6.91 2e7nA12 GLU 111 H 0.18 0.65 -0.41 -0.55 8.60 8.47 2e7nA12 GLU 111 HA 0.10 -0.03 0.39 -0.75 4.29 4.00 2e7nA12 GLU 111 HB2 0.04 0.25 0.16 -0.04 2.09 2.50 2e7nA12 GLU 111 HB3 0.04 -0.06 -0.01 -0.04 1.99 1.92 2e7nA12 GLU 111 HG2 0.09 0.15 0.01 -0.04 2.34 2.55 2e7nA12 GLU 111 HG3 0.00 -0.04 -0.04 -0.04 2.34 2.22 2e7nA12 MET 112 H 0.02 0.44 -0.01 -0.55 8.47 8.38 2e7nA12 MET 112 HA 0.00 -0.01 0.43 -0.75 4.52 4.19 2e7nA12 MET 112 HB2 0.01 -0.05 0.06 -0.04 2.15 2.13 2e7nA12 MET 112 HB3 0.01 0.02 0.16 -0.04 2.03 2.17 2e7nA12 MET 112 HG2 0.02 0.14 0.31 -0.04 2.63 3.06 2e7nA12 MET 112 HG3 0.02 0.03 0.10 -0.04 2.56 2.68 2e7nA12 MET 112 HE3 0.01 -0.01 0.01 -0.04 2.10 2.08 2e7nA12 ARG 113 H -0.01 0.57 -0.26 -0.55 8.46 8.22 2e7nA12 ARG 113 HA 0.06 -0.01 0.35 -0.75 4.34 3.99 2e7nA12 ARG 113 HB2 -0.06 0.13 0.14 -0.04 1.90 2.07 2e7nA12 ARG 113 HB3 0.08 -0.08 -0.01 -0.04 1.80 1.76 2e7nA12 ARG 113 HG2 0.05 0.17 -0.07 -0.04 1.67 1.78 2e7nA12 ARG 113 HG3 0.08 -0.05 -0.07 -0.04 1.67 1.58 2e7nA12 ARG 113 HD2 0.07 -0.03 -0.05 -0.04 3.22 3.16 2e7nA12 ARG 113 HD3 0.09 -0.02 -0.01 -0.04 3.22 3.25 2e7nA12 PHE 114 H -0.10 0.54 -0.24 -0.55 8.34 7.99 2e7nA12 PHE 114 HA -0.22 -0.03 0.43 -0.75 4.62 4.05 2e7nA12 PHE 114 HB2 -0.64 0.06 0.15 -0.04 3.15 2.68 2e7nA12 PHE 114 HB3 -0.21 0.07 0.18 -0.04 3.06 3.07 2e7nA12 PHE 114 HD2 -0.10 0.01 -0.03 -0.04 7.28 7.12 2e7nA12 PHE 114 HE2 0.03 -0.05 -0.03 -0.04 7.38 7.29 2e7nA12 PHE 114 HZ 0.02 -0.09 -0.08 -0.04 7.32 7.12 2e7nA12 ALA 115 H 0.01 0.43 0.01 -0.55 8.40 8.30 2e7nA12 ALA 115 HA -0.20 0.03 0.38 -0.75 4.34 3.79 2e7nA12 ALA 115 HB3 -0.03 -0.01 0.08 -0.04 1.41 1.41 2e7nA12 LYS 116 H -0.08 0.65 -0.12 -0.55 8.42 8.31 2e7nA12 LYS 116 HA -0.08 -0.07 0.32 -0.75 4.32 3.73 2e7nA12 LYS 116 HB2 -0.01 0.13 0.10 -0.04 1.87 2.04 2e7nA12 LYS 116 HB3 -0.00 -0.10 -0.03 -0.04 1.79 1.62 2e7nA12 LYS 116 HG2 -0.02 0.05 0.09 -0.04 1.46 1.55 2e7nA12 LYS 116 HG3 0.02 -0.11 -0.15 -0.04 1.46 1.18 2e7nA12 LYS 116 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.61 2e7nA12 LYS 116 HD3 -0.01 -0.01 0.04 -0.04 1.68 1.65 2e7nA12 LYS 116 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 2e7nA12 LYS 116 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.91 2e7nA12 MET 117 H -0.41 0.33 -0.65 -0.55 8.47 7.19 2e7nA12 MET 117 HA -0.56 0.02 0.30 -0.75 4.52 3.53 2e7nA12 MET 117 HB2 -2.58 -0.03 0.06 -0.04 2.15 -0.45 2e7nA12 MET 117 HB3 -0.90 0.23 0.13 -0.04 2.03 1.45 2e7nA12 MET 117 HG2 -0.55 -0.01 0.08 -0.04 2.63 2.11 2e7nA12 MET 117 HG3 -0.94 -0.03 0.08 -0.04 2.56 1.63 2e7nA12 MET 117 HE3 -0.84 0.01 0.06 -0.04 2.10 1.29