============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 9 0.900 18.496 6.323 -1.695 -99.200 -91.000 HIS 10 0.900 15.125 13.071 -0.013 -99.200 -91.000 HIS 20 0.900 2.731 15.321 -2.106 -99.200 -91.000 PHE 28 1.000 5.529 7.217 -5.958 -99.200 -91.000 TYR 52 0.840 -7.806 -1.354 1.758 -99.200 -91.000 PHE 53 1.000 -7.148 -5.143 9.995 -99.200 -91.000 HIS 58 0.900 -2.120 -13.842 9.015 -99.200 -91.000 PHE 68 1.000 -0.184 0.498 4.752 -99.200 -91.000 HIS 76 0.900 -11.949 -3.585 -7.164 -99.200 -91.000 HIS 77 0.900 -7.931 1.554 -13.424 -99.200 -91.000 HIS 78 0.900 -15.367 2.017 -13.791 -99.200 -91.000 HIS 79 0.900 -10.770 -2.724 -19.439 -99.200 -91.000 HIS 80 0.900 -18.057 -2.767 -19.857 -99.200 -91.000 HIS 81 0.900 -19.914 -4.252 -12.048 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jrpA8 MET 1 HA 0.00 -0.03 0.19 -0.75 4.52 3.92 2jrpA8 MET 1 HB2 -0.02 -0.09 0.07 -0.04 2.15 2.07 2jrpA8 MET 1 HB3 -0.00 -0.00 -0.04 -0.04 2.03 1.95 2jrpA8 MET 1 HG2 -0.01 -0.01 0.01 -0.04 2.63 2.58 2jrpA8 MET 1 HG3 -0.00 0.00 0.03 -0.04 2.56 2.55 2jrpA8 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.06 2jrpA8 GLU 2 H -0.03 0.16 0.10 -0.55 8.60 8.29 2jrpA8 GLU 2 HA -0.01 0.22 0.90 -0.75 4.29 4.65 2jrpA8 GLU 2 HB2 -0.02 0.01 -0.05 -0.04 2.09 1.99 2jrpA8 GLU 2 HB3 -0.04 -0.02 -0.03 -0.04 1.99 1.86 2jrpA8 GLU 2 HG2 -0.04 0.02 -0.13 -0.04 2.34 2.15 2jrpA8 GLU 2 HG3 -0.02 0.03 0.09 -0.04 2.34 2.39 2jrpA8 ILE 3 H -0.03 0.15 0.09 -0.55 8.25 7.91 2jrpA8 ILE 3 HA -0.08 0.14 0.49 -0.75 4.18 3.97 2jrpA8 ILE 3 HB -0.07 -0.04 0.01 -0.04 1.89 1.75 2jrpA8 ILE 3 HG12 -0.05 0.01 0.16 -0.04 1.49 1.57 2jrpA8 ILE 3 HG13 -0.04 -0.09 0.23 -0.04 1.21 1.27 2jrpA8 ILE 3 HG23 -0.03 0.02 -0.05 -0.04 0.93 0.84 2jrpA8 ILE 3 HD13 -0.06 -0.01 -0.10 -0.04 0.88 0.67 2jrpA8 THR 4 H -0.11 0.46 0.26 -0.55 8.28 8.34 2jrpA8 THR 4 HA -0.08 0.19 0.92 -0.75 4.39 4.65 2jrpA8 THR 4 HB -0.14 0.03 -0.03 -0.04 4.32 4.14 2jrpA8 THR 4 HG23 -0.23 -0.02 -0.48 -0.04 1.22 0.45 2jrpA8 CYS 5 H -0.05 0.61 0.18 -0.55 8.50 8.70 2jrpA8 CYS 5 HA -0.18 0.19 0.60 -0.75 4.58 4.43 2jrpA8 CYS 5 HB2 0.04 0.09 0.08 -0.04 2.97 3.14 2jrpA8 CYS 5 HB3 0.06 -0.05 0.21 -0.04 2.97 3.14 2jrpA8 PRO 6 HA 0.03 0.11 0.33 -0.51 4.44 4.40 2jrpA8 PRO 6 HB2 0.03 0.03 0.09 -0.04 2.28 2.38 2jrpA8 PRO 6 HB3 -0.01 0.07 0.11 -0.04 2.02 2.15 2jrpA8 PRO 6 HG2 0.03 0.02 -0.00 -0.04 2.03 2.03 2jrpA8 PRO 6 HG3 -0.03 0.07 0.08 -0.04 2.03 2.11 2jrpA8 PRO 6 HD2 -0.06 0.05 0.23 -0.04 3.68 3.85 2jrpA8 PRO 6 HD3 -0.13 0.37 0.33 -0.04 3.65 4.18 2jrpA8 VAL 7 H 0.06 -0.00 -0.64 -0.55 8.24 7.11 2jrpA8 VAL 7 HA 0.06 0.21 0.72 -0.75 4.13 4.36 2jrpA8 VAL 7 HB 0.08 0.03 -0.02 -0.04 2.12 2.17 2jrpA8 VAL 7 HG13 0.04 0.01 -0.04 -0.04 0.97 0.94 2jrpA8 VAL 7 HG23 0.09 0.00 -0.06 -0.04 0.95 0.94 2jrpA8 CYS 8 H 0.09 0.04 -0.05 -0.55 8.50 8.03 2jrpA8 CYS 8 HA 0.11 0.24 0.84 -0.75 4.58 5.02 2jrpA8 CYS 8 HB2 0.05 -0.03 0.00 -0.04 2.97 2.95 2jrpA8 CYS 8 HB3 0.03 0.04 -0.23 -0.04 2.97 2.77 2jrpA8 HIS 9 H 0.13 0.22 0.10 -0.55 8.41 8.32 2jrpA8 HIS 9 HA 0.02 0.06 0.22 -0.75 4.63 4.17 2jrpA8 HIS 9 HB2 0.03 -0.01 -0.29 -0.04 3.26 2.94 2jrpA8 HIS 9 HB3 0.00 0.12 0.10 -0.04 3.20 3.38 2jrpA8 HIS 9 HD2 -0.07 -0.02 0.09 -0.04 6.97 6.92 2jrpA8 HIS 9 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.66 2jrpA8 HIS 10 H 0.15 0.06 -0.15 -0.55 8.41 7.93 2jrpA8 HIS 10 HA -0.00 0.19 0.92 -0.75 4.63 4.98 2jrpA8 HIS 10 HB2 0.02 -0.07 -0.01 -0.04 3.26 3.16 2jrpA8 HIS 10 HB3 0.01 0.10 -0.02 -0.04 3.20 3.25 2jrpA8 HIS 10 HD2 0.02 -0.01 0.04 -0.04 6.97 6.97 2jrpA8 HIS 10 HE1 0.03 -0.00 -0.01 -0.04 7.75 7.73 2jrpA8 ALA 11 H -0.01 0.13 0.16 -0.55 8.40 8.13 2jrpA8 ALA 11 HA -0.03 0.17 0.75 -0.75 4.34 4.48 2jrpA8 ALA 11 HB3 -0.02 0.01 0.10 -0.04 1.41 1.45 2jrpA8 LEU 12 H -0.02 0.68 0.36 -0.55 8.37 8.84 2jrpA8 LEU 12 HA 0.04 0.10 0.63 -0.75 4.35 4.36 2jrpA8 LEU 12 HB2 -0.01 -0.01 -0.07 -0.04 1.64 1.50 2jrpA8 LEU 12 HB3 0.06 0.04 -0.14 -0.04 1.64 1.56 2jrpA8 LEU 12 HG -0.05 0.00 -0.15 -0.04 1.64 1.41 2jrpA8 LEU 12 HD13 -0.09 0.00 -0.21 -0.04 0.93 0.59 2jrpA8 LEU 12 HD23 0.06 -0.00 -0.15 -0.04 0.89 0.76 2jrpA8 GLU 13 H 0.06 0.39 0.24 -0.55 8.60 8.75 2jrpA8 GLU 13 HA 0.01 0.15 0.89 -0.75 4.29 4.58 2jrpA8 GLU 13 HB2 0.05 0.02 0.09 -0.04 2.09 2.20 2jrpA8 GLU 13 HB3 0.08 -0.03 0.18 -0.04 1.99 2.18 2jrpA8 GLU 13 HG2 0.02 -0.02 -0.03 -0.04 2.34 2.28 2jrpA8 GLU 13 HG3 0.02 0.01 -0.28 -0.04 2.34 2.04 2jrpA8 ARG 14 H -0.03 0.19 0.16 -0.55 8.46 8.23 2jrpA8 ARG 14 HA -0.02 0.17 0.81 -0.75 4.34 4.55 2jrpA8 ARG 14 HB2 -0.13 0.03 0.01 -0.04 1.90 1.77 2jrpA8 ARG 14 HB3 -0.14 -0.02 0.21 -0.04 1.80 1.81 2jrpA8 ARG 14 HG2 -0.19 -0.09 -0.23 -0.04 1.67 1.11 2jrpA8 ARG 14 HG3 -0.20 0.06 -0.11 -0.04 1.67 1.38 2jrpA8 ARG 14 HD2 -0.45 -0.03 0.03 -0.04 3.22 2.73 2jrpA8 ARG 14 HD3 -1.08 0.00 -0.03 -0.04 3.22 2.07 2jrpA8 ASN 15 H 0.01 0.77 0.25 -0.55 8.53 9.02 2jrpA8 ASN 15 HA -0.01 0.14 0.99 -0.75 4.76 5.12 2jrpA8 ASN 15 HB2 0.00 -0.02 -0.06 -0.04 2.88 2.76 2jrpA8 ASN 15 HB3 0.02 0.03 0.20 -0.04 2.79 3.00 2jrpA8 ASN 15 HD21 -0.00 0.03 0.02 -0.04 7.03 7.03 2jrpA8 ASN 15 HD22 -0.00 -0.01 0.00 -0.04 7.74 7.69 2jrpA8 GLY 16 H -0.01 0.20 -0.04 -0.55 8.43 8.03 2jrpA8 GLY 16 HA2 0.06 0.06 0.35 -0.51 4.01 3.97 2jrpA8 GLY 16 HA3 0.05 -0.01 0.43 -0.51 4.01 3.96 2jrpA8 ASP 17 H 0.05 0.13 0.28 -0.55 8.40 8.32 2jrpA8 ASP 17 HA 0.06 0.24 0.48 -0.75 4.63 4.65 2jrpA8 ASP 17 HB2 0.05 -0.02 0.14 -0.04 2.71 2.85 2jrpA8 ASP 17 HB3 0.05 -0.01 0.13 -0.04 2.70 2.82 2jrpA8 THR 18 H 0.04 0.44 -0.36 -0.55 8.28 7.85 2jrpA8 THR 18 HA 0.07 0.24 0.97 -0.75 4.39 4.93 2jrpA8 THR 18 HB 0.05 0.02 0.04 -0.04 4.32 4.39 2jrpA8 THR 18 HG23 0.08 -0.01 -0.26 -0.04 1.22 0.99 2jrpA8 ALA 19 H 0.12 0.86 0.25 -0.55 8.40 9.08 2jrpA8 ALA 19 HA 0.08 0.31 1.10 -0.75 4.34 5.08 2jrpA8 ALA 19 HB3 0.10 -0.02 -0.01 -0.04 1.41 1.44 2jrpA8 HIS 20 H 0.15 0.43 0.20 -0.55 8.41 8.64 2jrpA8 HIS 20 HA 0.04 0.11 0.70 -0.75 4.63 4.73 2jrpA8 HIS 20 HB2 0.02 -0.00 -0.02 -0.04 3.26 3.22 2jrpA8 HIS 20 HB3 0.02 -0.03 0.09 -0.04 3.20 3.24 2jrpA8 HIS 20 HD2 0.01 -0.08 -0.32 -0.04 6.97 6.54 2jrpA8 HIS 20 HE1 -0.02 -0.01 -0.08 -0.04 7.75 7.59 2jrpA8 CYS 21 H -0.36 0.39 0.25 -0.55 8.50 8.23 2jrpA8 CYS 21 HA -0.00 0.03 0.82 -0.75 4.58 4.67 2jrpA8 CYS 21 HB2 0.21 0.02 0.16 -0.04 2.97 3.32 2jrpA8 CYS 21 HB3 -0.10 -0.24 0.37 -0.04 2.97 2.96 2jrpA8 GLU 22 H -0.00 0.16 0.07 -0.55 8.60 8.28 2jrpA8 GLU 22 HA 0.04 0.05 0.32 -0.75 4.29 3.94 2jrpA8 GLU 22 HB2 -0.02 -0.12 0.17 -0.04 2.09 2.09 2jrpA8 GLU 22 HB3 0.02 0.01 0.01 -0.04 1.99 1.99 2jrpA8 GLU 22 HG2 0.07 0.05 0.09 -0.04 2.34 2.51 2jrpA8 GLU 22 HG3 0.05 0.02 0.03 -0.04 2.34 2.40 2jrpA8 THR 23 H -0.11 0.06 0.01 -0.55 8.28 7.69 2jrpA8 THR 23 HA -0.08 0.02 0.49 -0.75 4.39 4.07 2jrpA8 THR 23 HB -0.19 0.04 -0.03 -0.04 4.32 4.09 2jrpA8 THR 23 HG23 -0.28 0.00 0.03 -0.04 1.22 0.94 2jrpA8 CYS 24 H -0.05 0.05 0.09 -0.55 8.50 8.05 2jrpA8 CYS 24 HA -0.03 -0.05 0.35 -0.75 4.58 4.10 2jrpA8 CYS 24 HB2 -0.01 0.02 -0.00 -0.04 2.97 2.94 2jrpA8 CYS 24 HB3 -0.01 -0.02 -0.06 -0.04 2.97 2.83 2jrpA8 ALA 25 H -0.04 -0.01 0.04 -0.55 8.40 7.84 2jrpA8 ALA 25 HA -0.18 0.49 0.42 -0.75 4.34 4.31 2jrpA8 ALA 25 HB3 -0.04 -0.03 0.10 -0.04 1.41 1.41 2jrpA8 LYS 26 H -0.26 0.30 0.28 -0.55 8.42 8.18 2jrpA8 LYS 26 HA -0.25 0.06 0.61 -0.75 4.32 3.99 2jrpA8 LYS 26 HB2 -0.14 0.02 0.06 -0.04 1.87 1.77 2jrpA8 LYS 26 HB3 -0.78 -0.02 -0.05 -0.04 1.79 0.90 2jrpA8 LYS 26 HG2 -0.15 0.00 0.02 -0.04 1.46 1.28 2jrpA8 LYS 26 HG3 -0.08 0.08 -0.69 -0.04 1.46 0.73 2jrpA8 LYS 26 HD2 0.01 -0.02 -0.09 -0.04 1.69 1.55 2jrpA8 LYS 26 HD3 0.13 -0.04 -0.08 -0.04 1.68 1.65 2jrpA8 LYS 26 HE2 0.17 -0.04 -0.04 -0.04 2.99 3.03 2jrpA8 LYS 26 HE3 -0.18 -0.01 -0.06 -0.04 2.99 2.70 2jrpA8 ASP 27 H -0.27 0.19 0.09 -0.55 8.40 7.86 2jrpA8 ASP 27 HA -0.09 0.23 0.99 -0.75 4.63 5.01 2jrpA8 ASP 27 HB2 -0.06 0.00 0.14 -0.04 2.71 2.75 2jrpA8 ASP 27 HB3 0.01 0.02 -0.07 -0.04 2.70 2.62 2jrpA8 PHE 28 H 0.12 0.73 0.27 -0.55 8.34 8.91 2jrpA8 PHE 28 HA 0.01 0.13 0.81 -0.75 4.62 4.81 2jrpA8 PHE 28 HB2 0.00 0.01 0.10 -0.04 3.15 3.22 2jrpA8 PHE 28 HB3 0.01 0.02 -0.09 -0.04 3.06 2.96 2jrpA8 PHE 28 HD2 -0.01 0.08 -0.05 -0.04 7.28 7.26 2jrpA8 PHE 28 HE2 -0.02 0.01 -0.05 -0.04 7.38 7.28 2jrpA8 PHE 28 HZ -0.01 -0.04 -0.04 -0.04 7.32 7.18 2jrpA8 SER 29 H 0.10 0.20 0.13 -0.55 8.46 8.34 2jrpA8 SER 29 HA 0.08 0.28 0.81 -0.75 4.49 4.91 2jrpA8 SER 29 HB2 0.06 -0.02 0.05 -0.04 3.95 4.01 2jrpA8 SER 29 HB3 0.05 -0.02 0.13 -0.04 3.93 4.06 2jrpA8 LEU 30 H 0.08 0.65 0.20 -0.55 8.37 8.75 2jrpA8 LEU 30 HA 0.09 0.27 0.87 -0.75 4.35 4.82 2jrpA8 LEU 30 HB2 0.10 0.05 -0.15 -0.04 1.64 1.61 2jrpA8 LEU 30 HB3 0.23 -0.04 -0.20 -0.04 1.64 1.59 2jrpA8 LEU 30 HG 0.09 0.03 -0.29 -0.04 1.64 1.42 2jrpA8 LEU 30 HD13 -0.00 -0.02 -0.19 -0.04 0.93 0.68 2jrpA8 LEU 30 HD23 0.07 0.02 -0.43 -0.04 0.89 0.51 2jrpA8 GLN 31 H 0.04 0.73 0.21 -0.55 8.47 8.91 2jrpA8 GLN 31 HA -0.22 0.10 0.64 -0.75 4.36 4.13 2jrpA8 GLN 31 HB2 -0.07 -0.02 -0.05 -0.04 2.15 1.97 2jrpA8 GLN 31 HB3 -0.23 0.06 -0.08 -0.04 2.02 1.73 2jrpA8 GLN 31 HG2 -0.05 0.01 -0.50 -0.04 2.40 1.82 2jrpA8 GLN 31 HG3 -0.06 -0.07 -0.11 -0.04 2.39 2.10 2jrpA8 GLN 31 HE21 -0.04 -0.01 -0.04 -0.04 6.97 6.85 2jrpA8 GLN 31 HE22 -0.10 -0.07 0.02 -0.04 7.69 7.49 2jrpA8 ALA 32 H -0.44 0.12 0.04 -0.55 8.40 7.58 2jrpA8 ALA 32 HA -0.84 0.06 0.36 -0.75 4.34 3.16 2jrpA8 ALA 32 HB3 -0.61 0.01 0.06 -0.04 1.41 0.82 2jrpA8 LEU 33 H -0.23 0.61 0.15 -0.55 8.37 8.35 2jrpA8 LEU 33 HA -0.06 0.20 0.85 -0.75 4.35 4.59 2jrpA8 LEU 33 HB2 -0.06 0.05 0.02 -0.04 1.64 1.61 2jrpA8 LEU 33 HB3 -0.03 -0.02 -0.10 -0.04 1.64 1.45 2jrpA8 LEU 33 HG -0.01 -0.11 -0.04 -0.04 1.64 1.44 2jrpA8 LEU 33 HD13 -0.03 0.01 -0.18 -0.04 0.93 0.70 2jrpA8 LEU 33 HD23 -0.01 0.00 -0.07 -0.04 0.89 0.77 2jrpA8 CYS 34 H -0.01 0.21 0.13 -0.55 8.50 8.28 2jrpA8 CYS 34 HA 0.00 0.24 0.68 -0.75 4.58 4.75 2jrpA8 CYS 34 HB2 0.02 0.09 0.13 -0.04 2.97 3.18 2jrpA8 CYS 34 HB3 0.04 -0.57 0.31 -0.04 2.97 2.71 2jrpA8 PRO 35 HA 0.01 0.12 0.55 -0.51 4.44 4.61 2jrpA8 PRO 35 HB2 0.02 0.02 0.28 -0.04 2.28 2.56 2jrpA8 PRO 35 HB3 0.01 0.07 0.16 -0.04 2.02 2.21 2jrpA8 PRO 35 HG2 0.02 0.18 0.18 -0.04 2.03 2.38 2jrpA8 PRO 35 HG3 0.01 0.06 0.14 -0.04 2.03 2.20 2jrpA8 PRO 35 HD2 0.03 0.07 0.20 -0.04 3.68 3.93 2jrpA8 PRO 35 HD3 -0.01 0.28 0.50 -0.04 3.65 4.38 2jrpA8 ASP 36 H 0.03 0.48 -0.26 -0.55 8.40 8.10 2jrpA8 ASP 36 HA 0.02 0.18 0.69 -0.75 4.63 4.76 2jrpA8 ASP 36 HB2 0.08 0.20 -0.40 -0.04 2.71 2.55 2jrpA8 ASP 36 HB3 0.11 -0.24 -0.15 -0.04 2.70 2.38 2jrpA8 CYS 37 H 0.07 0.03 0.12 -0.55 8.50 8.17 2jrpA8 CYS 37 HA 0.02 0.28 0.84 -0.75 4.58 4.97 2jrpA8 CYS 37 HB2 0.04 -0.10 0.02 -0.04 2.97 2.90 2jrpA8 CYS 37 HB3 0.04 0.10 0.08 -0.04 2.97 3.15 2jrpA8 ARG 38 H 0.03 -0.05 0.23 -0.55 8.46 8.11 2jrpA8 ARG 38 HA 0.01 -0.01 0.44 -0.75 4.34 4.03 2jrpA8 ARG 38 HB2 0.01 -0.03 -0.18 -0.04 1.90 1.67 2jrpA8 ARG 38 HB3 0.01 0.13 0.02 -0.04 1.80 1.92 2jrpA8 ARG 38 HG2 0.01 -0.02 0.14 -0.04 1.67 1.75 2jrpA8 ARG 38 HG3 0.00 -0.00 0.03 -0.04 1.67 1.66 2jrpA8 ARG 38 HD2 0.01 0.00 -0.04 -0.04 3.22 3.15 2jrpA8 ARG 38 HD3 0.01 0.00 -0.01 -0.04 3.22 3.18 2jrpA8 GLN 39 H 0.02 -0.14 -0.44 -0.55 8.47 7.36 2jrpA8 GLN 39 HA 0.01 0.24 0.67 -0.75 4.36 4.53 2jrpA8 GLN 39 HB2 0.02 -0.14 0.03 -0.04 2.15 2.03 2jrpA8 GLN 39 HB3 0.01 0.06 0.10 -0.04 2.02 2.15 2jrpA8 GLN 39 HG2 0.01 0.10 0.02 -0.04 2.40 2.49 2jrpA8 GLN 39 HG3 0.02 0.01 -0.07 -0.04 2.39 2.31 2jrpA8 GLN 39 HE21 0.02 0.05 0.00 -0.04 6.97 7.01 2jrpA8 GLN 39 HE22 0.02 -0.00 -0.01 -0.04 7.69 7.66 2jrpA8 PRO 40 HA 0.02 0.11 0.39 -0.51 4.44 4.44 2jrpA8 PRO 40 HB2 0.01 0.10 -0.01 -0.04 2.28 2.34 2jrpA8 PRO 40 HB3 0.02 -0.01 0.10 -0.04 2.02 2.09 2jrpA8 PRO 40 HG2 -0.00 0.04 0.06 -0.04 2.03 2.08 2jrpA8 PRO 40 HG3 0.01 0.03 0.07 -0.04 2.03 2.11 2jrpA8 PRO 40 HD2 0.01 0.09 0.16 -0.04 3.68 3.90 2jrpA8 PRO 40 HD3 0.01 0.17 0.23 -0.04 3.65 4.02 2jrpA8 LEU 41 H 0.02 -0.15 -0.94 -0.55 8.37 6.75 2jrpA8 LEU 41 HA 0.02 -0.07 0.10 -0.75 4.35 3.65 2jrpA8 LEU 41 HB2 0.10 0.35 -0.34 -0.04 1.64 1.71 2jrpA8 LEU 41 HB3 0.04 -0.26 -0.21 -0.04 1.64 1.17 2jrpA8 LEU 41 HG 0.02 0.19 -0.23 -0.04 1.64 1.58 2jrpA8 LEU 41 HD13 0.02 0.09 -0.37 -0.04 0.93 0.63 2jrpA8 LEU 41 HD23 0.03 -0.09 -0.02 -0.04 0.89 0.76 2jrpA8 GLN 42 H -0.04 0.05 -0.27 -0.55 8.47 7.66 2jrpA8 GLN 42 HA -0.09 0.21 0.94 -0.75 4.36 4.67 2jrpA8 GLN 42 HB2 -0.06 -0.05 -0.02 -0.04 2.15 1.98 2jrpA8 GLN 42 HB3 -0.12 0.09 0.18 -0.04 2.02 2.13 2jrpA8 GLN 42 HG2 -0.15 0.09 -0.21 -0.04 2.40 2.09 2jrpA8 GLN 42 HG3 -0.09 0.05 0.03 -0.04 2.39 2.33 2jrpA8 GLN 42 HE21 -0.04 0.06 -0.01 -0.04 6.97 6.93 2jrpA8 GLN 42 HE22 -0.03 -0.02 -0.01 -0.04 7.69 7.59 2jrpA8 VAL 43 H -0.18 0.17 0.11 -0.55 8.24 7.79 2jrpA8 VAL 43 HA -0.79 0.13 0.58 -0.75 4.13 3.30 2jrpA8 VAL 43 HB -0.23 -0.03 0.15 -0.04 2.12 1.96 2jrpA8 VAL 43 HG13 -0.59 -0.00 -0.13 -0.04 0.97 0.21 2jrpA8 VAL 43 HG23 -0.15 0.02 0.01 -0.04 0.95 0.79 2jrpA8 LEU 44 H -0.51 0.80 0.38 -0.55 8.37 8.49 2jrpA8 LEU 44 HA -0.22 0.15 0.95 -0.75 4.35 4.47 2jrpA8 LEU 44 HB2 -0.45 -0.08 0.17 -0.04 1.64 1.24 2jrpA8 LEU 44 HB3 -0.26 -0.01 0.00 -0.04 1.64 1.34 2jrpA8 LEU 44 HG -0.56 0.22 -0.05 -0.04 1.64 1.21 2jrpA8 LEU 44 HD13 -0.95 -0.02 -0.03 -0.04 0.93 -0.11 2jrpA8 LEU 44 HD23 -0.22 0.02 -0.21 -0.04 0.89 0.44 2jrpA8 LYS 45 H -0.14 0.23 0.08 -0.55 8.42 8.03 2jrpA8 LYS 45 HA -0.09 0.10 0.76 -0.75 4.32 4.33 2jrpA8 LYS 45 HB2 -0.07 -0.02 0.21 -0.04 1.87 1.96 2jrpA8 LYS 45 HB3 -0.05 0.06 0.10 -0.04 1.79 1.86 2jrpA8 LYS 45 HG2 -0.08 0.01 -0.02 -0.04 1.46 1.32 2jrpA8 LYS 45 HG3 -0.13 -0.01 -0.08 -0.04 1.46 1.20 2jrpA8 LYS 45 HD2 -0.06 -0.00 0.04 -0.04 1.69 1.63 2jrpA8 LYS 45 HD3 -0.04 0.01 0.02 -0.04 1.68 1.62 2jrpA8 LYS 45 HE2 -0.04 -0.00 -0.02 -0.04 2.99 2.89 2jrpA8 LYS 45 HE3 -0.09 0.02 -0.01 -0.04 2.99 2.88 2jrpA8 ALA 46 H -0.04 0.47 0.31 -0.55 8.40 8.59 2jrpA8 ALA 46 HA -0.02 0.16 0.73 -0.75 4.34 4.45 2jrpA8 ALA 46 HB3 -0.00 -0.03 -0.02 -0.04 1.41 1.32 2jrpA8 CYS 47 H -0.00 0.14 0.11 -0.55 8.50 8.20 2jrpA8 CYS 47 HA -0.00 0.08 0.59 -0.75 4.58 4.49 2jrpA8 CYS 47 HB2 0.00 0.00 0.20 -0.04 2.97 3.14 2jrpA8 CYS 47 HB3 0.00 0.04 0.07 -0.04 2.97 3.04 2jrpA8 GLY 48 H 0.00 0.24 0.27 -0.55 8.43 8.40 2jrpA8 GLY 48 HA2 0.01 0.01 0.32 -0.51 4.01 3.84 2jrpA8 GLY 48 HA3 0.01 0.09 0.48 -0.51 4.01 4.08 2jrpA8 ALA 49 H 0.01 0.40 -0.34 -0.55 8.40 7.92 2jrpA8 ALA 49 HA 0.04 0.14 0.64 -0.75 4.34 4.40 2jrpA8 ALA 49 HB3 0.03 0.01 -0.18 -0.04 1.41 1.23 2jrpA8 VAL 50 H 0.07 0.22 0.07 -0.55 8.24 8.05 2jrpA8 VAL 50 HA -0.02 0.18 0.89 -0.75 4.13 4.42 2jrpA8 VAL 50 HB 0.14 0.04 -0.02 -0.04 2.12 2.24 2jrpA8 VAL 50 HG13 0.02 -0.00 -0.11 -0.04 0.97 0.84 2jrpA8 VAL 50 HG23 0.12 -0.01 0.05 -0.04 0.95 1.07 2jrpA8 ASP 51 H -0.08 0.59 0.24 -0.55 8.40 8.60 2jrpA8 ASP 51 HA 0.22 0.21 0.97 -0.75 4.63 5.27 2jrpA8 ASP 51 HB2 -0.13 0.03 0.08 -0.04 2.71 2.64 2jrpA8 ASP 51 HB3 0.24 -0.02 0.03 -0.04 2.70 2.92 2jrpA8 TYR 52 H 0.25 0.21 0.09 -0.55 8.29 8.29 2jrpA8 TYR 52 HA -0.17 0.23 0.91 -0.75 4.56 4.77 2jrpA8 TYR 52 HB2 -0.09 -0.08 0.15 -0.04 3.06 3.00 2jrpA8 TYR 52 HB3 -0.08 0.15 -0.04 -0.04 2.98 2.97 2jrpA8 TYR 52 HD2 -0.02 0.07 -0.28 -0.04 7.15 6.88 2jrpA8 TYR 52 HE2 0.01 0.01 -0.12 -0.04 6.85 6.71 2jrpA8 PHE 53 H -0.38 0.58 0.17 -0.55 8.34 8.16 2jrpA8 PHE 53 HA -0.04 0.08 0.30 -0.75 4.62 4.21 2jrpA8 PHE 53 HB2 -0.08 -0.06 0.02 -0.04 3.15 2.98 2jrpA8 PHE 53 HB3 -0.04 0.21 0.13 -0.04 3.06 3.31 2jrpA8 PHE 53 HD2 -0.02 0.03 -0.35 -0.04 7.28 6.89 2jrpA8 PHE 53 HE2 -0.01 0.01 -0.07 -0.04 7.38 7.27 2jrpA8 PHE 53 HZ -0.01 0.03 -0.05 -0.04 7.32 7.24 2jrpA8 CYS 54 H 0.08 0.21 0.03 -0.55 8.50 8.28 2jrpA8 CYS 54 HA 0.00 0.03 0.50 -0.75 4.58 4.36 2jrpA8 CYS 54 HB2 0.03 0.22 0.08 -0.04 2.97 3.26 2jrpA8 CYS 54 HB3 0.02 -0.03 0.07 -0.04 2.97 2.99 2jrpA8 GLN 55 H -0.00 0.24 0.25 -0.55 8.47 8.42 2jrpA8 GLN 55 HA 0.12 0.00 0.37 -0.75 4.36 4.10 2jrpA8 GLN 55 HB2 0.00 -0.05 0.11 -0.04 2.15 2.17 2jrpA8 GLN 55 HB3 0.04 0.03 0.01 -0.04 2.02 2.05 2jrpA8 GLN 55 HG2 0.06 -0.01 0.01 -0.04 2.40 2.41 2jrpA8 GLN 55 HG3 -0.08 0.07 0.10 -0.04 2.39 2.43 2jrpA8 GLN 55 HE21 -0.07 -0.01 0.00 -0.04 6.97 6.85 2jrpA8 GLN 55 HE22 -0.05 0.02 -0.01 -0.04 7.69 7.60 2jrpA8 ASN 56 H 0.02 0.04 -0.08 -0.55 8.53 7.96 2jrpA8 ASN 56 HA 0.03 0.31 0.73 -0.75 4.76 5.08 2jrpA8 ASN 56 HB2 0.01 0.02 -0.07 -0.04 2.88 2.80 2jrpA8 ASN 56 HB3 0.01 0.01 -0.04 -0.04 2.79 2.73 2jrpA8 ASN 56 HD21 0.01 0.00 -0.04 -0.04 7.03 6.96 2jrpA8 ASN 56 HD22 0.01 0.04 -0.01 -0.04 7.74 7.75 2jrpA8 GLY 57 H 0.03 0.20 -0.01 -0.55 8.43 8.10 2jrpA8 GLY 57 HA2 0.04 0.05 0.38 -0.51 4.01 3.96 2jrpA8 GLY 57 HA3 0.05 0.10 0.65 -0.51 4.01 4.30 2jrpA8 HIS 58 H 0.11 0.37 -0.68 -0.55 8.41 7.67 2jrpA8 HIS 58 HA 0.01 0.20 0.83 -0.75 4.63 4.92 2jrpA8 HIS 58 HB2 0.01 -0.01 -0.05 -0.04 3.26 3.17 2jrpA8 HIS 58 HB3 0.02 -0.09 0.10 -0.04 3.20 3.19 2jrpA8 HIS 58 HD2 0.01 -0.17 -0.03 -0.04 6.97 6.74 2jrpA8 HIS 58 HE1 -0.01 -0.02 -0.14 -0.04 7.75 7.55 2jrpA8 GLY 59 H -0.05 0.12 0.01 -0.55 8.43 7.96 2jrpA8 GLY 59 HA2 0.01 0.20 0.40 -0.51 4.01 4.11 2jrpA8 GLY 59 HA3 0.03 0.17 0.71 -0.51 4.01 4.41 2jrpA8 LEU 60 H -0.04 0.11 0.09 -0.55 8.37 7.99 2jrpA8 LEU 60 HA -0.22 -0.08 0.24 -0.75 4.35 3.53 2jrpA8 LEU 60 HB2 -0.31 -0.00 0.03 -0.04 1.64 1.32 2jrpA8 LEU 60 HB3 -0.16 0.01 0.07 -0.04 1.64 1.52 2jrpA8 LEU 60 HG -0.33 -0.03 -0.61 -0.04 1.64 0.63 2jrpA8 LEU 60 HD13 -1.34 -0.03 -0.05 -0.04 0.93 -0.53 2jrpA8 LEU 60 HD23 -0.21 -0.01 -0.09 -0.04 0.89 0.54 2jrpA8 ILE 61 H -0.29 0.09 0.15 -0.55 8.25 7.66 2jrpA8 ILE 61 HA -0.11 0.20 0.84 -0.75 4.18 4.36 2jrpA8 ILE 61 HB -0.07 -0.03 -0.02 -0.04 1.89 1.73 2jrpA8 ILE 61 HG12 -0.02 -0.02 -0.03 -0.04 1.49 1.37 2jrpA8 ILE 61 HG13 -0.29 0.19 -0.18 -0.04 1.21 0.88 2jrpA8 ILE 61 HG23 0.00 0.03 -0.06 -0.04 0.93 0.86 2jrpA8 ILE 61 HD13 -0.17 -0.05 0.03 -0.04 0.88 0.65 2jrpA8 SER 62 H -0.06 0.20 0.06 -0.55 8.46 8.11 2jrpA8 SER 62 HA -0.09 0.04 0.44 -0.75 4.49 4.13 2jrpA8 SER 62 HB2 -0.01 0.01 0.17 -0.04 3.95 4.07 2jrpA8 SER 62 HB3 -0.02 -0.00 0.08 -0.04 3.93 3.94 2jrpA8 LYS 63 H -0.04 0.16 0.24 -0.55 8.42 8.22 2jrpA8 LYS 63 HA 0.08 0.11 0.17 -0.75 4.32 3.92 2jrpA8 LYS 63 HB2 0.25 0.04 0.15 -0.04 1.87 2.27 2jrpA8 LYS 63 HB3 0.08 0.03 0.15 -0.04 1.79 2.01 2jrpA8 LYS 63 HG2 0.03 -0.09 0.10 -0.04 1.46 1.46 2jrpA8 LYS 63 HG3 0.09 0.06 -0.14 -0.04 1.46 1.43 2jrpA8 LYS 63 HD2 0.07 0.02 0.00 -0.04 1.69 1.74 2jrpA8 LYS 63 HD3 0.15 0.02 0.02 -0.04 1.68 1.83 2jrpA8 LYS 63 HE2 0.10 0.00 0.04 -0.04 2.99 3.09 2jrpA8 LYS 63 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 2jrpA8 LYS 64 H 0.04 -0.04 -0.60 -0.55 8.42 7.27 2jrpA8 LYS 64 HA 0.07 0.16 0.67 -0.75 4.32 4.46 2jrpA8 LYS 64 HB2 0.02 -0.03 0.01 -0.04 1.87 1.83 2jrpA8 LYS 64 HB3 0.02 0.06 0.05 -0.04 1.79 1.88 2jrpA8 LYS 64 HG2 0.02 0.05 0.01 -0.04 1.46 1.50 2jrpA8 LYS 64 HG3 0.02 -0.11 -0.00 -0.04 1.46 1.32 2jrpA8 LYS 64 HD2 0.01 -0.01 0.00 -0.04 1.69 1.64 2jrpA8 LYS 64 HD3 0.01 0.01 -0.00 -0.04 1.68 1.65 2jrpA8 LYS 64 HE2 0.00 0.00 0.01 -0.04 2.99 2.97 2jrpA8 LYS 64 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 2jrpA8 ARG 65 H 0.05 0.37 -0.04 -0.55 8.46 8.29 2jrpA8 ARG 65 HA 0.05 0.23 0.74 -0.75 4.34 4.61 2jrpA8 ARG 65 HB2 0.02 -0.03 0.08 -0.04 1.90 1.93 2jrpA8 ARG 65 HB3 0.02 0.01 0.13 -0.04 1.80 1.92 2jrpA8 ARG 65 HG2 0.02 0.07 -0.03 -0.04 1.67 1.69 2jrpA8 ARG 65 HG3 0.02 -0.10 -0.14 -0.04 1.67 1.41 2jrpA8 ARG 65 HD2 0.01 -0.06 0.01 -0.04 3.22 3.14 2jrpA8 ARG 65 HD3 0.01 0.02 0.02 -0.04 3.22 3.23 2jrpA8 VAL 66 H 0.10 0.03 -0.31 -0.55 8.24 7.51 2jrpA8 VAL 66 HA 0.00 0.03 0.62 -0.75 4.13 4.03 2jrpA8 VAL 66 HB 0.02 0.07 0.01 -0.04 2.12 2.19 2jrpA8 VAL 66 HG13 -0.23 0.01 -0.21 -0.04 0.97 0.49 2jrpA8 VAL 66 HG23 -0.00 0.01 -0.25 -0.04 0.95 0.66 2jrpA8 ASN 67 H -0.03 0.29 0.23 -0.55 8.53 8.48 2jrpA8 ASN 67 HA 0.08 0.18 0.46 -0.75 4.76 4.73 2jrpA8 ASN 67 HB2 0.02 0.03 0.08 -0.04 2.88 2.97 2jrpA8 ASN 67 HB3 -0.01 -0.07 0.09 -0.04 2.79 2.76 2jrpA8 ASN 67 HD21 0.00 -0.07 -0.09 -0.04 7.03 6.83 2jrpA8 ASN 67 HD22 0.01 0.01 -0.11 -0.04 7.74 7.60 2jrpA8 PHE 68 H 0.36 0.37 0.17 -0.55 8.34 8.69 2jrpA8 PHE 68 HA -0.02 0.07 0.56 -0.75 4.62 4.49 2jrpA8 PHE 68 HB2 -0.01 0.01 0.12 -0.04 3.15 3.23 2jrpA8 PHE 68 HB3 -0.01 -0.03 -0.14 -0.04 3.06 2.84 2jrpA8 PHE 68 HD2 -0.01 0.14 -0.11 -0.04 7.28 7.26 2jrpA8 PHE 68 HE2 0.03 0.16 0.03 -0.04 7.38 7.55 2jrpA8 PHE 68 HZ 0.07 -0.07 0.04 -0.04 7.32 7.31 2jrpA8 VAL 69 H -0.01 0.62 0.35 -0.55 8.24 8.66 2jrpA8 VAL 69 HA 0.02 0.16 0.63 -0.75 4.13 4.18 2jrpA8 VAL 69 HB 0.01 -0.03 0.00 -0.04 2.12 2.06 2jrpA8 VAL 69 HG13 -0.00 0.06 -0.10 -0.04 0.97 0.88 2jrpA8 VAL 69 HG23 -0.02 0.03 -0.13 -0.04 0.95 0.79 2jrpA8 ILE 70 H 0.01 0.14 0.09 -0.55 8.25 7.94 2jrpA8 ILE 70 HA 0.07 0.28 0.63 -0.75 4.18 4.41 2jrpA8 ILE 70 HB 0.02 -0.04 0.14 -0.04 1.89 1.97 2jrpA8 ILE 70 HG12 -0.04 0.04 -0.16 -0.04 1.49 1.29 2jrpA8 ILE 70 HG13 -0.06 -0.00 -0.03 -0.04 1.21 1.07 2jrpA8 ILE 70 HG23 0.22 -0.02 -0.20 -0.04 0.93 0.89 2jrpA8 ILE 70 HD13 -0.36 -0.00 -0.05 -0.04 0.88 0.43 2jrpA8 SER 71 H 0.06 0.91 0.25 -0.55 8.46 9.14 2jrpA8 SER 71 HA 0.04 0.00 0.40 -0.75 4.49 4.18 2jrpA8 SER 71 HB2 0.02 0.02 -0.12 -0.04 3.95 3.83 2jrpA8 SER 71 HB3 0.05 0.03 0.03 -0.04 3.93 4.00 2jrpA8 ASP 72 H 0.04 0.45 0.17 -0.55 8.40 8.51 2jrpA8 ASP 72 HA 0.05 0.09 0.55 -0.75 4.63 4.57 2jrpA8 ASP 72 HB2 0.05 0.05 0.08 -0.04 2.71 2.86 2jrpA8 ASP 72 HB3 0.03 -0.07 0.15 -0.04 2.70 2.76 2jrpA8 GLN 73 H 0.02 0.13 -0.07 -0.55 8.47 8.00 2jrpA8 GLN 73 HA -0.04 0.14 0.63 -0.75 4.36 4.34 2jrpA8 GLN 73 HB2 -0.01 -0.04 0.05 -0.04 2.15 2.11 2jrpA8 GLN 73 HB3 -0.04 0.03 -0.01 -0.04 2.02 1.96 2jrpA8 GLN 73 HG2 -0.14 0.03 0.03 -0.04 2.40 2.27 2jrpA8 GLN 73 HG3 -0.04 0.11 -0.54 -0.04 2.39 1.87 2jrpA8 GLN 73 HE21 -0.01 -0.04 -0.12 -0.04 6.97 6.76 2jrpA8 GLN 73 HE22 -0.01 -0.01 -0.04 -0.04 7.69 7.59 2jrpA8 LEU 74 H 0.07 0.18 -0.03 -0.55 8.37 8.05 2jrpA8 LEU 74 HA 0.06 0.18 0.76 -0.75 4.35 4.60 2jrpA8 LEU 74 HB2 0.14 0.03 0.01 -0.04 1.64 1.78 2jrpA8 LEU 74 HB3 0.12 -0.07 0.04 -0.04 1.64 1.69 2jrpA8 LEU 74 HG 0.07 -0.02 -0.10 -0.04 1.64 1.54 2jrpA8 LEU 74 HD13 0.07 0.03 -0.07 -0.04 0.93 0.92 2jrpA8 LEU 74 HD23 0.04 0.03 -0.06 -0.04 0.89 0.86 2jrpA8 GLU 75 H 0.08 0.21 0.15 -0.55 8.60 8.49 2jrpA8 GLU 75 HA 0.08 0.17 0.45 -0.75 4.29 4.24 2jrpA8 GLU 75 HB2 0.07 0.00 0.08 -0.04 2.09 2.19 2jrpA8 GLU 75 HB3 0.05 0.04 0.17 -0.04 1.99 2.21 2jrpA8 GLU 75 HG2 0.03 0.05 0.01 -0.04 2.34 2.39 2jrpA8 GLU 75 HG3 0.04 -0.02 0.09 -0.04 2.34 2.41 2jrpA8 HIS 76 H 0.19 -0.05 -0.68 -0.55 8.41 7.32 2jrpA8 HIS 76 HA 0.08 0.24 0.78 -0.75 4.63 4.97 2jrpA8 HIS 76 HB2 0.06 -0.01 -0.02 -0.04 3.26 3.26 2jrpA8 HIS 76 HB3 0.07 -0.03 -0.04 -0.04 3.20 3.17 2jrpA8 HIS 76 HD2 0.07 0.04 0.04 -0.04 6.97 7.08 2jrpA8 HIS 76 HE1 0.04 -0.01 -0.01 -0.04 7.75 7.73 2jrpA8 HIS 77 H 0.19 0.26 -0.37 -0.55 8.41 7.95 2jrpA8 HIS 77 HA 0.00 0.01 0.40 -0.75 4.63 4.29 2jrpA8 HIS 77 HB2 0.05 0.14 0.12 -0.04 3.26 3.53 2jrpA8 HIS 77 HB3 0.06 -0.01 -0.06 -0.04 3.20 3.16 2jrpA8 HIS 77 HD2 0.04 -0.02 0.02 -0.04 6.97 6.96 2jrpA8 HIS 77 HE1 0.03 0.02 -0.03 -0.04 7.75 7.72 2jrpA8 HIS 78 H -0.49 0.11 0.08 -0.55 8.41 7.57 2jrpA8 HIS 78 HA -0.10 0.06 0.33 -0.75 4.63 4.17 2jrpA8 HIS 78 HB2 -0.22 0.01 0.10 -0.04 3.26 3.12 2jrpA8 HIS 78 HB3 -0.26 0.00 0.19 -0.04 3.20 3.09 2jrpA8 HIS 78 HD2 -0.08 0.02 -0.09 -0.04 6.97 6.77 2jrpA8 HIS 78 HE1 -0.06 -0.00 -0.06 -0.04 7.75 7.59 2jrpA8 HIS 79 H 0.05 0.42 0.24 -0.55 8.41 8.58 2jrpA8 HIS 79 HA -0.00 0.14 0.76 -0.75 4.63 4.77 2jrpA8 HIS 79 HB2 0.06 0.04 0.01 -0.04 3.26 3.33 2jrpA8 HIS 79 HB3 0.02 -0.03 0.17 -0.04 3.20 3.31 2jrpA8 HIS 79 HD2 0.04 -0.00 -0.28 -0.04 6.97 6.68 2jrpA8 HIS 79 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.68 2jrpA8 HIS 80 H 0.12 0.22 0.08 -0.55 8.41 8.29 2jrpA8 HIS 80 HA -0.14 0.03 0.46 -0.75 4.63 4.23 2jrpA8 HIS 80 HB2 0.09 0.14 -0.15 -0.04 3.26 3.30 2jrpA8 HIS 80 HB3 0.11 -0.00 -0.01 -0.04 3.20 3.26 2jrpA8 HIS 80 HD2 -0.00 0.10 -0.23 -0.04 6.97 6.78 2jrpA8 HIS 80 HE1 0.01 -0.01 -0.00 -0.04 7.75 7.71 2jrpA8 HIS 81 H -0.30 0.13 -0.00 -0.55 8.41 7.70 2jrpA8 HIS 81 HA -0.01 0.28 0.78 -0.75 4.63 4.93 2jrpA8 HIS 81 HB2 -0.00 0.02 -0.07 -0.04 3.26 3.17 2jrpA8 HIS 81 HB3 -0.05 0.01 0.06 -0.04 3.20 3.18 2jrpA8 HIS 81 HD2 -0.01 -0.01 0.02 -0.04 6.97 6.93 2jrpA8 HIS 81 HE1 0.04 0.00 0.01 -0.04 7.75 7.75