============================================================================= 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 17.661 7.672 -3.712 -99.200 -91.000 HIS 10 0.900 15.638 14.539 -2.468 -99.200 -91.000 HIS 20 0.900 2.567 15.673 -2.864 -99.200 -91.000 PHE 28 1.000 5.454 7.446 -6.097 -99.200 -91.000 TYR 52 0.840 -7.464 -2.894 0.578 -99.200 -91.000 PHE 53 1.000 -6.311 -6.276 10.686 -99.200 -91.000 HIS 58 0.900 -2.847 -13.789 7.157 -99.200 -91.000 PHE 68 1.000 -0.057 0.676 4.722 -99.200 -91.000 HIS 76 0.900 1.833 -8.895 -18.655 -99.200 -91.000 HIS 77 0.900 -4.887 -6.657 -12.466 -99.200 -91.000 HIS 78 0.900 1.318 -10.830 -11.956 -99.200 -91.000 HIS 79 0.900 -5.130 -10.815 -17.623 -99.200 -91.000 HIS 80 0.900 -2.245 -19.364 -18.022 -99.200 -91.000 HIS 81 0.900 -7.520 -16.527 -23.198 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jrpA16 MET 1 HA 0.00 -0.02 0.19 -0.75 4.52 3.94 2jrpA16 MET 1 HB2 0.00 0.11 0.07 -0.04 2.15 2.29 2jrpA16 MET 1 HB3 0.00 0.00 0.07 -0.04 2.03 2.07 2jrpA16 MET 1 HG2 0.00 0.02 0.07 -0.04 2.63 2.68 2jrpA16 MET 1 HG3 -0.00 -0.34 0.15 -0.04 2.56 2.33 2jrpA16 MET 1 HE3 -0.00 -0.01 0.03 -0.04 2.10 2.08 2jrpA16 GLU 2 H -0.00 0.05 0.08 -0.55 8.60 8.18 2jrpA16 GLU 2 HA -0.01 -0.02 0.32 -0.75 4.29 3.83 2jrpA16 GLU 2 HB2 0.00 0.23 0.06 -0.04 2.09 2.35 2jrpA16 GLU 2 HB3 0.00 -0.15 0.20 -0.04 1.99 2.00 2jrpA16 GLU 2 HG2 -0.00 0.07 -0.29 -0.04 2.34 2.08 2jrpA16 GLU 2 HG3 0.00 -0.03 -0.04 -0.04 2.34 2.23 2jrpA16 ILE 3 H 0.01 0.14 0.16 -0.55 8.25 8.01 2jrpA16 ILE 3 HA 0.01 0.23 0.80 -0.75 4.18 4.46 2jrpA16 ILE 3 HB 0.02 -0.00 -0.07 -0.04 1.89 1.80 2jrpA16 ILE 3 HG12 -0.00 -0.05 0.06 -0.04 1.49 1.45 2jrpA16 ILE 3 HG13 0.02 -0.04 0.16 -0.04 1.21 1.31 2jrpA16 ILE 3 HG23 -0.02 0.01 -0.17 -0.04 0.93 0.70 2jrpA16 ILE 3 HD13 0.00 -0.01 -0.18 -0.04 0.88 0.65 2jrpA16 THR 4 H 0.02 0.28 0.08 -0.55 8.28 8.11 2jrpA16 THR 4 HA 0.06 0.07 0.86 -0.75 4.39 4.63 2jrpA16 THR 4 HB 0.09 0.06 -0.12 -0.04 4.32 4.31 2jrpA16 THR 4 HG23 0.03 -0.03 -0.34 -0.04 1.22 0.84 2jrpA16 CYS 5 H 0.10 0.92 0.02 -0.55 8.50 9.00 2jrpA16 CYS 5 HA 0.06 0.09 0.51 -0.75 4.58 4.50 2jrpA16 CYS 5 HB2 0.12 0.11 0.06 -0.04 2.97 3.21 2jrpA16 CYS 5 HB3 0.12 -0.29 0.05 -0.04 2.97 2.81 2jrpA16 PRO 6 HA -0.08 0.13 0.32 -0.51 4.44 4.30 2jrpA16 PRO 6 HB2 -0.13 0.04 -0.01 -0.04 2.28 2.14 2jrpA16 PRO 6 HB3 -0.12 0.07 0.10 -0.04 2.02 2.03 2jrpA16 PRO 6 HG2 -0.30 -0.03 0.07 -0.04 2.03 1.73 2jrpA16 PRO 6 HG3 -0.35 0.06 0.08 -0.04 2.03 1.78 2jrpA16 PRO 6 HD2 -0.27 -0.00 0.23 -0.04 3.68 3.60 2jrpA16 PRO 6 HD3 -0.19 0.36 0.29 -0.04 3.65 4.07 2jrpA16 VAL 7 H -0.07 -0.03 -0.22 -0.55 8.24 7.36 2jrpA16 VAL 7 HA -0.12 0.27 0.85 -0.75 4.13 4.38 2jrpA16 VAL 7 HB -0.05 0.02 -0.06 -0.04 2.12 1.98 2jrpA16 VAL 7 HG13 0.05 -0.00 -0.02 -0.04 0.97 0.95 2jrpA16 VAL 7 HG23 -0.01 0.02 -0.08 -0.04 0.95 0.83 2jrpA16 CYS 8 H 0.02 -0.09 -0.05 -0.55 8.50 7.83 2jrpA16 CYS 8 HA 0.02 0.19 0.63 -0.75 4.58 4.67 2jrpA16 CYS 8 HB2 0.11 0.13 -0.01 -0.04 2.97 3.16 2jrpA16 CYS 8 HB3 0.07 0.01 0.01 -0.04 2.97 3.02 2jrpA16 HIS 9 H -0.04 0.04 -0.31 -0.55 8.41 7.55 2jrpA16 HIS 9 HA -0.02 0.23 0.34 -0.75 4.63 4.42 2jrpA16 HIS 9 HB2 -0.08 0.17 -0.14 -0.04 3.26 3.17 2jrpA16 HIS 9 HB3 -0.24 -0.17 0.18 -0.04 3.20 2.92 2jrpA16 HIS 9 HD2 -0.04 0.05 -0.00 -0.04 6.97 6.93 2jrpA16 HIS 9 HE1 -0.04 -0.02 -0.04 -0.04 7.75 7.61 2jrpA16 HIS 10 H -0.09 0.08 0.13 -0.55 8.41 7.98 2jrpA16 HIS 10 HA 0.02 0.02 0.41 -0.75 4.63 4.32 2jrpA16 HIS 10 HB2 0.05 0.29 0.42 -0.04 3.26 3.98 2jrpA16 HIS 10 HB3 0.03 -0.08 0.23 -0.04 3.20 3.34 2jrpA16 HIS 10 HD2 0.01 -0.02 0.07 -0.04 6.97 6.98 2jrpA16 HIS 10 HE1 0.03 0.02 -0.00 -0.04 7.75 7.76 2jrpA16 ALA 11 H 0.15 0.08 0.19 -0.55 8.40 8.26 2jrpA16 ALA 11 HA 0.07 0.16 0.60 -0.75 4.34 4.41 2jrpA16 ALA 11 HB3 0.05 0.02 0.17 -0.04 1.41 1.60 2jrpA16 LEU 12 H 0.05 0.58 0.26 -0.55 8.37 8.72 2jrpA16 LEU 12 HA 0.07 0.24 0.93 -0.75 4.35 4.83 2jrpA16 LEU 12 HB2 0.07 -0.03 -0.21 -0.04 1.64 1.43 2jrpA16 LEU 12 HB3 0.10 -0.03 -0.15 -0.04 1.64 1.52 2jrpA16 LEU 12 HG 0.11 -0.11 -0.65 -0.04 1.64 0.94 2jrpA16 LEU 12 HD13 0.14 -0.01 -0.29 -0.04 0.93 0.73 2jrpA16 LEU 12 HD23 0.19 -0.00 -0.31 -0.04 0.89 0.73 2jrpA16 GLU 13 H 0.09 0.71 0.29 -0.55 8.60 9.15 2jrpA16 GLU 13 HA 0.04 0.17 0.96 -0.75 4.29 4.71 2jrpA16 GLU 13 HB2 0.08 0.04 -0.01 -0.04 2.09 2.15 2jrpA16 GLU 13 HB3 0.13 -0.04 0.10 -0.04 1.99 2.14 2jrpA16 GLU 13 HG2 0.03 0.03 -0.35 -0.04 2.34 2.01 2jrpA16 GLU 13 HG3 0.03 0.01 0.01 -0.04 2.34 2.34 2jrpA16 ARG 14 H 0.02 0.21 0.10 -0.55 8.46 8.23 2jrpA16 ARG 14 HA 0.02 0.12 0.76 -0.75 4.34 4.48 2jrpA16 ARG 14 HB2 -0.03 0.02 0.06 -0.04 1.90 1.92 2jrpA16 ARG 14 HB3 -0.02 0.01 0.19 -0.04 1.80 1.94 2jrpA16 ARG 14 HG2 -0.02 -0.02 -0.19 -0.04 1.67 1.40 2jrpA16 ARG 14 HG3 -0.04 0.03 -0.03 -0.04 1.67 1.60 2jrpA16 ARG 14 HD2 -0.12 0.01 -0.01 -0.04 3.22 3.05 2jrpA16 ARG 14 HD3 -0.06 -0.02 0.00 -0.04 3.22 3.11 2jrpA16 ASN 15 H 0.04 0.52 0.37 -0.55 8.53 8.92 2jrpA16 ASN 15 HA -0.00 0.10 0.55 -0.75 4.76 4.66 2jrpA16 ASN 15 HB2 0.02 0.00 0.04 -0.04 2.88 2.90 2jrpA16 ASN 15 HB3 0.03 -0.03 0.10 -0.04 2.79 2.85 2jrpA16 ASN 15 HD21 0.02 -0.04 -0.06 -0.04 7.03 6.90 2jrpA16 ASN 15 HD22 -0.00 0.03 -0.04 -0.04 7.74 7.69 2jrpA16 GLY 16 H 0.02 0.24 -0.14 -0.55 8.43 8.01 2jrpA16 GLY 16 HA2 0.01 0.08 0.28 -0.51 4.01 3.87 2jrpA16 GLY 16 HA3 0.03 0.16 0.75 -0.51 4.01 4.44 2jrpA16 ASP 17 H 0.05 0.18 0.03 -0.55 8.40 8.11 2jrpA16 ASP 17 HA 0.11 0.23 0.81 -0.75 4.63 5.03 2jrpA16 ASP 17 HB2 0.07 0.06 0.17 -0.04 2.71 2.97 2jrpA16 ASP 17 HB3 0.07 -0.00 0.10 -0.04 2.70 2.83 2jrpA16 THR 18 H 0.05 -0.03 -0.04 -0.55 8.28 7.71 2jrpA16 THR 18 HA 0.09 0.29 1.04 -0.75 4.39 5.06 2jrpA16 THR 18 HB 0.06 0.03 -0.13 -0.04 4.32 4.23 2jrpA16 THR 18 HG23 0.05 0.02 -0.24 -0.04 1.22 1.01 2jrpA16 ALA 19 H 0.13 0.80 0.30 -0.55 8.40 9.09 2jrpA16 ALA 19 HA 0.09 0.23 1.07 -0.75 4.34 4.97 2jrpA16 ALA 19 HB3 0.18 -0.00 -0.04 -0.04 1.41 1.51 2jrpA16 HIS 20 H 0.14 0.73 0.35 -0.55 8.41 9.09 2jrpA16 HIS 20 HA -0.07 0.15 0.90 -0.75 4.63 4.86 2jrpA16 HIS 20 HB2 -0.02 -0.05 0.01 -0.04 3.26 3.17 2jrpA16 HIS 20 HB3 -0.00 -0.05 0.14 -0.04 3.20 3.24 2jrpA16 HIS 20 HD2 -0.01 -0.09 -0.19 -0.04 6.97 6.63 2jrpA16 HIS 20 HE1 -0.04 -0.06 -0.02 -0.04 7.75 7.59 2jrpA16 CYS 21 H -0.50 0.50 0.38 -0.55 8.50 8.33 2jrpA16 CYS 21 HA -0.06 0.05 0.68 -0.75 4.58 4.50 2jrpA16 CYS 21 HB2 -0.31 0.08 0.27 -0.04 2.97 2.97 2jrpA16 CYS 21 HB3 -0.10 -0.12 0.01 -0.04 2.97 2.71 2jrpA16 GLU 22 H -0.02 0.29 0.23 -0.55 8.60 8.55 2jrpA16 GLU 22 HA -0.01 0.13 0.62 -0.75 4.29 4.27 2jrpA16 GLU 22 HB2 -0.03 -0.07 0.21 -0.04 2.09 2.16 2jrpA16 GLU 22 HB3 -0.03 -0.00 0.04 -0.04 1.99 1.96 2jrpA16 GLU 22 HG2 0.04 -0.02 -0.05 -0.04 2.34 2.27 2jrpA16 GLU 22 HG3 0.03 0.28 0.05 -0.04 2.34 2.66 2jrpA16 THR 23 H -0.05 0.14 0.09 -0.55 8.28 7.90 2jrpA16 THR 23 HA -0.09 0.11 0.30 -0.75 4.39 3.96 2jrpA16 THR 23 HB -0.09 0.02 0.18 -0.04 4.32 4.38 2jrpA16 THR 23 HG23 -0.55 -0.01 0.03 -0.04 1.22 0.65 2jrpA16 CYS 24 H -0.09 0.29 -0.98 -0.55 8.50 7.17 2jrpA16 CYS 24 HA -0.04 0.13 0.72 -0.75 4.58 4.63 2jrpA16 CYS 24 HB2 -0.05 -0.01 -0.21 -0.04 2.97 2.66 2jrpA16 CYS 24 HB3 -0.01 0.14 -0.15 -0.04 2.97 2.92 2jrpA16 ALA 25 H -0.05 0.18 0.04 -0.55 8.40 8.01 2jrpA16 ALA 25 HA -0.10 0.18 0.66 -0.75 4.34 4.32 2jrpA16 ALA 25 HB3 -0.03 0.01 0.14 -0.04 1.41 1.49 2jrpA16 LYS 26 H -0.26 0.53 -0.01 -0.55 8.42 8.12 2jrpA16 LYS 26 HA -0.22 0.13 0.69 -0.75 4.32 4.16 2jrpA16 LYS 26 HB2 -0.31 -0.05 -0.07 -0.04 1.87 1.40 2jrpA16 LYS 26 HB3 -0.63 0.02 -0.09 -0.04 1.79 1.05 2jrpA16 LYS 26 HG2 -0.10 0.09 0.00 -0.04 1.46 1.41 2jrpA16 LYS 26 HG3 -0.09 -0.07 -0.55 -0.04 1.46 0.71 2jrpA16 LYS 26 HD2 0.04 -0.05 -0.12 -0.04 1.69 1.52 2jrpA16 LYS 26 HD3 0.07 -0.00 -0.08 -0.04 1.68 1.64 2jrpA16 LYS 26 HE2 0.01 0.03 -0.04 -0.04 2.99 2.96 2jrpA16 LYS 26 HE3 0.00 -0.01 -0.08 -0.04 2.99 2.86 2jrpA16 ASP 27 H -0.25 0.22 0.11 -0.55 8.40 7.94 2jrpA16 ASP 27 HA -0.27 0.32 1.10 -0.75 4.63 5.03 2jrpA16 ASP 27 HB2 -0.05 -0.01 0.09 -0.04 2.71 2.70 2jrpA16 ASP 27 HB3 -0.01 -0.00 -0.09 -0.04 2.70 2.56 2jrpA16 PHE 28 H -0.09 0.77 0.29 -0.55 8.34 8.76 2jrpA16 PHE 28 HA 0.01 0.17 0.80 -0.75 4.62 4.85 2jrpA16 PHE 28 HB2 0.02 -0.04 0.08 -0.04 3.15 3.17 2jrpA16 PHE 28 HB3 0.01 0.03 -0.06 -0.04 3.06 3.00 2jrpA16 PHE 28 HD2 0.00 0.04 -0.11 -0.04 7.28 7.17 2jrpA16 PHE 28 HE2 -0.01 0.00 -0.10 -0.04 7.38 7.23 2jrpA16 PHE 28 HZ -0.02 -0.05 -0.07 -0.04 7.32 7.14 2jrpA16 SER 29 H 0.15 0.22 0.18 -0.55 8.46 8.47 2jrpA16 SER 29 HA 0.08 0.10 0.77 -0.75 4.49 4.69 2jrpA16 SER 29 HB2 0.06 0.00 0.21 -0.04 3.95 4.18 2jrpA16 SER 29 HB3 0.04 0.08 0.07 -0.04 3.93 4.09 2jrpA16 LEU 30 H 0.09 0.54 0.40 -0.55 8.37 8.85 2jrpA16 LEU 30 HA 0.08 0.23 0.78 -0.75 4.35 4.70 2jrpA16 LEU 30 HB2 0.18 0.08 -0.07 -0.04 1.64 1.80 2jrpA16 LEU 30 HB3 0.33 -0.02 -0.13 -0.04 1.64 1.77 2jrpA16 LEU 30 HG 0.13 -0.04 -0.22 -0.04 1.64 1.47 2jrpA16 LEU 30 HD13 0.07 -0.01 -0.28 -0.04 0.93 0.68 2jrpA16 LEU 30 HD23 0.11 0.01 -0.31 -0.04 0.89 0.67 2jrpA16 GLN 31 H -0.01 0.55 0.22 -0.55 8.47 8.69 2jrpA16 GLN 31 HA -0.27 0.13 0.88 -0.75 4.36 4.34 2jrpA16 GLN 31 HB2 -0.16 0.02 -0.17 -0.04 2.15 1.81 2jrpA16 GLN 31 HB3 -0.16 -0.01 0.06 -0.04 2.02 1.88 2jrpA16 GLN 31 HG2 -0.25 0.01 -0.09 -0.04 2.40 2.02 2jrpA16 GLN 31 HG3 -0.36 0.02 -0.40 -0.04 2.39 1.61 2jrpA16 GLN 31 HE21 -0.26 -0.00 -0.04 -0.04 6.97 6.63 2jrpA16 GLN 31 HE22 -0.57 -0.03 -0.02 -0.04 7.69 7.03 2jrpA16 ALA 32 H -0.49 0.14 0.07 -0.55 8.40 7.58 2jrpA16 ALA 32 HA -0.92 0.09 0.56 -0.75 4.34 3.31 2jrpA16 ALA 32 HB3 -0.59 -0.01 0.13 -0.04 1.41 0.89 2jrpA16 LEU 33 H -0.26 0.72 0.28 -0.55 8.37 8.57 2jrpA16 LEU 33 HA -0.12 0.11 0.83 -0.75 4.35 4.42 2jrpA16 LEU 33 HB2 -0.14 -0.01 -0.02 -0.04 1.64 1.43 2jrpA16 LEU 33 HB3 -0.09 0.03 0.02 -0.04 1.64 1.56 2jrpA16 LEU 33 HG -0.07 0.14 0.09 -0.04 1.64 1.76 2jrpA16 LEU 33 HD13 -0.09 -0.02 0.01 -0.04 0.93 0.79 2jrpA16 LEU 33 HD23 -0.08 -0.02 -0.04 -0.04 0.89 0.72 2jrpA16 CYS 34 H -0.07 0.30 0.22 -0.55 8.50 8.40 2jrpA16 CYS 34 HA -0.10 0.16 0.90 -0.75 4.58 4.79 2jrpA16 CYS 34 HB2 -0.17 -0.03 0.04 -0.04 2.97 2.78 2jrpA16 CYS 34 HB3 -0.07 0.07 0.21 -0.04 2.97 3.14 2jrpA16 PRO 35 HA -0.01 0.10 0.31 -0.51 4.44 4.32 2jrpA16 PRO 35 HB2 0.02 -0.01 0.02 -0.04 2.28 2.27 2jrpA16 PRO 35 HB3 0.00 0.06 0.09 -0.04 2.02 2.13 2jrpA16 PRO 35 HG2 0.01 0.03 0.08 -0.04 2.03 2.10 2jrpA16 PRO 35 HG3 -0.00 0.14 0.10 -0.04 2.03 2.23 2jrpA16 PRO 35 HD2 -0.03 0.04 0.21 -0.04 3.68 3.86 2jrpA16 PRO 35 HD3 -0.05 0.18 0.29 -0.04 3.65 4.03 2jrpA16 ASP 36 H 0.03 -0.02 -0.31 -0.55 8.40 7.55 2jrpA16 ASP 36 HA 0.01 0.22 0.80 -0.75 4.63 4.92 2jrpA16 ASP 36 HB2 0.02 0.02 0.05 -0.04 2.71 2.76 2jrpA16 ASP 36 HB3 0.05 -0.02 -0.01 -0.04 2.70 2.68 2jrpA16 CYS 37 H 0.02 -0.02 -0.09 -0.55 8.50 7.87 2jrpA16 CYS 37 HA 0.01 0.22 1.01 -0.75 4.58 5.07 2jrpA16 CYS 37 HB2 0.03 -0.10 0.02 -0.04 2.97 2.87 2jrpA16 CYS 37 HB3 0.05 0.11 -0.03 -0.04 2.97 3.05 2jrpA16 ARG 38 H -0.01 0.19 0.15 -0.55 8.46 8.24 2jrpA16 ARG 38 HA -0.04 0.17 0.76 -0.75 4.34 4.48 2jrpA16 ARG 38 HB2 -0.05 0.00 0.06 -0.04 1.90 1.88 2jrpA16 ARG 38 HB3 -0.07 0.02 0.15 -0.04 1.80 1.87 2jrpA16 ARG 38 HG2 -0.06 0.07 -0.15 -0.04 1.67 1.48 2jrpA16 ARG 38 HG3 -0.04 -0.05 -0.34 -0.04 1.67 1.21 2jrpA16 ARG 38 HD2 -0.08 -0.02 -0.02 -0.04 3.22 3.06 2jrpA16 ARG 38 HD3 -0.11 -0.01 -0.02 -0.04 3.22 3.04 2jrpA16 GLN 39 H 0.01 0.03 -0.23 -0.55 8.47 7.74 2jrpA16 GLN 39 HA 0.05 0.24 0.91 -0.75 4.36 4.80 2jrpA16 GLN 39 HB2 0.03 -0.01 0.07 -0.04 2.15 2.20 2jrpA16 GLN 39 HB3 0.04 0.02 -0.01 -0.04 2.02 2.04 2jrpA16 GLN 39 HG2 0.04 0.15 -0.12 -0.04 2.40 2.42 2jrpA16 GLN 39 HG3 0.01 -0.16 -0.41 -0.04 2.39 1.79 2jrpA16 GLN 39 HE21 0.05 0.00 -0.02 -0.04 6.97 6.97 2jrpA16 GLN 39 HE22 0.02 -0.00 -0.04 -0.04 7.69 7.63 2jrpA16 PRO 40 HA 0.02 0.12 0.20 -0.51 4.44 4.27 2jrpA16 PRO 40 HB2 0.03 0.05 0.10 -0.04 2.28 2.42 2jrpA16 PRO 40 HB3 0.02 0.04 0.16 -0.04 2.02 2.19 2jrpA16 PRO 40 HG2 0.03 0.10 0.08 -0.04 2.03 2.21 2jrpA16 PRO 40 HG3 0.02 0.06 0.08 -0.04 2.03 2.15 2jrpA16 PRO 40 HD2 0.02 0.06 -0.00 -0.04 3.68 3.72 2jrpA16 PRO 40 HD3 0.02 0.09 0.21 -0.04 3.65 3.93 2jrpA16 LEU 41 H 0.05 0.25 -0.90 -0.55 8.37 7.23 2jrpA16 LEU 41 HA -0.01 -0.02 0.66 -0.75 4.35 4.22 2jrpA16 LEU 41 HB2 0.19 0.09 -0.07 -0.04 1.64 1.82 2jrpA16 LEU 41 HB3 0.13 -0.05 -0.25 -0.04 1.64 1.43 2jrpA16 LEU 41 HG -0.07 -0.09 -0.12 -0.04 1.64 1.31 2jrpA16 LEU 41 HD13 -0.02 -0.02 -0.18 -0.04 0.93 0.68 2jrpA16 LEU 41 HD23 -0.02 0.09 -0.22 -0.04 0.89 0.70 2jrpA16 GLN 42 H -0.02 0.02 -0.20 -0.55 8.47 7.73 2jrpA16 GLN 42 HA -0.09 0.16 0.57 -0.75 4.36 4.25 2jrpA16 GLN 42 HB2 0.01 0.16 0.20 -0.04 2.15 2.48 2jrpA16 GLN 42 HB3 -0.03 0.04 0.01 -0.04 2.02 2.00 2jrpA16 GLN 42 HG2 -0.01 0.05 0.12 -0.04 2.40 2.52 2jrpA16 GLN 42 HG3 0.00 -0.10 0.12 -0.04 2.39 2.37 2jrpA16 GLN 42 HE21 -0.00 -0.09 0.04 -0.04 6.97 6.87 2jrpA16 GLN 42 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.65 2jrpA16 VAL 43 H -0.19 0.17 0.12 -0.55 8.24 7.79 2jrpA16 VAL 43 HA -0.54 0.13 0.59 -0.75 4.13 3.55 2jrpA16 VAL 43 HB -0.18 -0.02 0.18 -0.04 2.12 2.06 2jrpA16 VAL 43 HG13 -0.19 -0.00 -0.18 -0.04 0.97 0.55 2jrpA16 VAL 43 HG23 -0.60 0.02 -0.01 -0.04 0.95 0.31 2jrpA16 LEU 44 H -0.09 0.76 0.33 -0.55 8.37 8.82 2jrpA16 LEU 44 HA -0.04 0.08 0.76 -0.75 4.35 4.40 2jrpA16 LEU 44 HB2 -0.03 0.01 0.19 -0.04 1.64 1.78 2jrpA16 LEU 44 HB3 -0.03 -0.01 0.01 -0.04 1.64 1.57 2jrpA16 LEU 44 HG 0.07 0.14 0.09 -0.04 1.64 1.89 2jrpA16 LEU 44 HD13 0.04 -0.02 -0.00 -0.04 0.93 0.91 2jrpA16 LEU 44 HD23 0.02 -0.01 -0.14 -0.04 0.89 0.71 2jrpA16 LYS 45 H -0.03 0.19 0.15 -0.55 8.42 8.18 2jrpA16 LYS 45 HA -0.00 0.30 0.87 -0.75 4.32 4.73 2jrpA16 LYS 45 HB2 -0.01 -0.04 0.10 -0.04 1.87 1.88 2jrpA16 LYS 45 HB3 -0.00 0.07 -0.23 -0.04 1.79 1.58 2jrpA16 LYS 45 HG2 -0.01 -0.01 -0.27 -0.04 1.46 1.12 2jrpA16 LYS 45 HG3 -0.03 0.07 -0.10 -0.04 1.46 1.35 2jrpA16 LYS 45 HD2 -0.01 -0.02 -0.05 -0.04 1.69 1.57 2jrpA16 LYS 45 HD3 0.00 0.06 -0.15 -0.04 1.68 1.55 2jrpA16 LYS 45 HE2 -0.00 -0.02 -0.11 -0.04 2.99 2.82 2jrpA16 LYS 45 HE3 -0.02 -0.00 -0.04 -0.04 2.99 2.89 2jrpA16 ALA 46 H 0.00 0.72 0.13 -0.55 8.40 8.71 2jrpA16 ALA 46 HA -0.01 0.14 0.85 -0.75 4.34 4.57 2jrpA16 ALA 46 HB3 -0.01 -0.00 0.10 -0.04 1.41 1.46 2jrpA16 CYS 47 H -0.00 0.34 -0.13 -0.55 8.50 8.16 2jrpA16 CYS 47 HA -0.00 0.05 0.35 -0.75 4.58 4.23 2jrpA16 CYS 47 HB2 -0.00 -0.01 -0.06 -0.04 2.97 2.86 2jrpA16 CYS 47 HB3 0.00 0.06 0.28 -0.04 2.97 3.27 2jrpA16 GLY 48 H 0.01 0.38 0.37 -0.55 8.43 8.64 2jrpA16 GLY 48 HA2 0.01 0.21 0.84 -0.51 4.01 4.56 2jrpA16 GLY 48 HA3 0.01 -0.01 0.27 -0.51 4.01 3.77 2jrpA16 ALA 49 H 0.01 0.30 0.13 -0.55 8.40 8.29 2jrpA16 ALA 49 HA 0.04 0.13 0.67 -0.75 4.34 4.42 2jrpA16 ALA 49 HB3 0.03 0.02 0.09 -0.04 1.41 1.51 2jrpA16 VAL 50 H 0.07 0.17 0.17 -0.55 8.24 8.10 2jrpA16 VAL 50 HA 0.04 0.26 0.95 -0.75 4.13 4.62 2jrpA16 VAL 50 HB 0.11 -0.01 -0.11 -0.04 2.12 2.07 2jrpA16 VAL 50 HG13 0.04 0.02 -0.23 -0.04 0.97 0.77 2jrpA16 VAL 50 HG23 0.15 -0.00 0.05 -0.04 0.95 1.10 2jrpA16 ASP 51 H 0.03 0.71 0.23 -0.55 8.40 8.83 2jrpA16 ASP 51 HA 0.17 0.12 0.84 -0.75 4.63 5.02 2jrpA16 ASP 51 HB2 0.05 -0.00 -0.14 -0.04 2.71 2.58 2jrpA16 ASP 51 HB3 0.01 -0.02 0.09 -0.04 2.70 2.74 2jrpA16 TYR 52 H 0.27 0.15 0.11 -0.55 8.29 8.27 2jrpA16 TYR 52 HA 0.03 0.29 0.77 -0.75 4.56 4.90 2jrpA16 TYR 52 HB2 -0.10 -0.02 0.22 -0.04 3.06 3.13 2jrpA16 TYR 52 HB3 -0.05 0.00 -0.07 -0.04 2.98 2.82 2jrpA16 TYR 52 HD2 -0.02 -0.06 -0.16 -0.04 7.15 6.87 2jrpA16 TYR 52 HE2 0.00 0.02 -0.08 -0.04 6.85 6.76 2jrpA16 PHE 53 H 0.09 0.79 0.20 -0.55 8.34 8.87 2jrpA16 PHE 53 HA -0.03 0.10 0.77 -0.75 4.62 4.71 2jrpA16 PHE 53 HB2 0.00 0.04 -0.44 -0.04 3.15 2.71 2jrpA16 PHE 53 HB3 -0.02 -0.01 0.11 -0.04 3.06 3.10 2jrpA16 PHE 53 HD2 -0.00 0.03 -0.07 -0.04 7.28 7.20 2jrpA16 PHE 53 HE2 0.01 0.06 0.00 -0.04 7.38 7.42 2jrpA16 PHE 53 HZ 0.01 0.07 0.01 -0.04 7.32 7.38 2jrpA16 CYS 54 H -0.24 0.25 0.02 -0.55 8.50 7.98 2jrpA16 CYS 54 HA -0.04 -0.08 0.59 -0.75 4.58 4.29 2jrpA16 CYS 54 HB2 -0.03 0.11 -0.17 -0.04 2.97 2.84 2jrpA16 CYS 54 HB3 -0.05 -0.02 -0.03 -0.04 2.97 2.83 2jrpA16 GLN 55 H 0.01 0.38 0.32 -0.55 8.47 8.64 2jrpA16 GLN 55 HA -0.04 0.00 0.50 -0.75 4.36 4.07 2jrpA16 GLN 55 HB2 0.05 0.01 0.10 -0.04 2.15 2.27 2jrpA16 GLN 55 HB3 0.05 0.01 0.06 -0.04 2.02 2.09 2jrpA16 GLN 55 HG2 0.20 -0.06 -0.08 -0.04 2.40 2.42 2jrpA16 GLN 55 HG3 0.21 0.18 0.03 -0.04 2.39 2.77 2jrpA16 GLN 55 HE21 0.09 0.03 0.03 -0.04 6.97 7.08 2jrpA16 GLN 55 HE22 0.07 0.01 0.00 -0.04 7.69 7.72 2jrpA16 ASN 56 H 0.01 0.12 0.02 -0.55 8.53 8.13 2jrpA16 ASN 56 HA 0.01 0.16 0.91 -0.75 4.76 5.09 2jrpA16 ASN 56 HB2 0.01 0.00 0.12 -0.04 2.88 2.97 2jrpA16 ASN 56 HB3 0.01 0.05 -0.00 -0.04 2.79 2.80 2jrpA16 ASN 56 HD21 0.01 0.01 -0.00 -0.04 7.03 7.01 2jrpA16 ASN 56 HD22 0.01 0.02 -0.03 -0.04 7.74 7.70 2jrpA16 GLY 57 H 0.01 0.19 0.05 -0.55 8.43 8.14 2jrpA16 GLY 57 HA2 0.01 0.02 0.30 -0.51 4.01 3.84 2jrpA16 GLY 57 HA3 0.03 0.25 0.86 -0.51 4.01 4.64 2jrpA16 HIS 58 H 0.05 0.01 -0.37 -0.55 8.41 7.55 2jrpA16 HIS 58 HA -0.04 0.05 0.40 -0.75 4.63 4.29 2jrpA16 HIS 58 HB2 -0.05 0.12 -0.13 -0.04 3.26 3.17 2jrpA16 HIS 58 HB3 -0.08 0.06 -0.03 -0.04 3.20 3.10 2jrpA16 HIS 58 HD2 -0.04 -0.05 0.01 -0.04 6.97 6.85 2jrpA16 HIS 58 HE1 -0.06 -0.03 -0.10 -0.04 7.75 7.52 2jrpA16 GLY 59 H 0.09 0.60 0.07 -0.55 8.43 8.63 2jrpA16 GLY 59 HA2 0.01 0.05 0.49 -0.51 4.01 4.05 2jrpA16 GLY 59 HA3 0.05 0.18 0.73 -0.51 4.01 4.46 2jrpA16 LEU 60 H -0.02 0.09 0.13 -0.55 8.37 8.02 2jrpA16 LEU 60 HA -0.80 -0.05 0.23 -0.75 4.35 2.98 2jrpA16 LEU 60 HB2 0.24 0.07 -0.04 -0.04 1.64 1.87 2jrpA16 LEU 60 HB3 0.26 -0.01 0.07 -0.04 1.64 1.91 2jrpA16 LEU 60 HG 0.04 -0.05 0.16 -0.04 1.64 1.75 2jrpA16 LEU 60 HD13 0.06 0.01 -0.03 -0.04 0.93 0.93 2jrpA16 LEU 60 HD23 0.12 0.01 0.02 -0.04 0.89 0.99 2jrpA16 ILE 61 H -1.06 0.05 0.14 -0.55 8.25 6.84 2jrpA16 ILE 61 HA -0.07 0.19 0.79 -0.75 4.18 4.34 2jrpA16 ILE 61 HB -0.15 -0.03 -0.11 -0.04 1.89 1.55 2jrpA16 ILE 61 HG12 -0.45 -0.02 -0.01 -0.04 1.49 0.96 2jrpA16 ILE 61 HG13 -0.50 0.21 -0.13 -0.04 1.21 0.75 2jrpA16 ILE 61 HG23 -0.06 0.02 0.02 -0.04 0.93 0.87 2jrpA16 ILE 61 HD13 -0.64 -0.03 0.04 -0.04 0.88 0.20 2jrpA16 SER 62 H 0.03 0.19 0.11 -0.55 8.46 8.25 2jrpA16 SER 62 HA 0.13 0.15 0.80 -0.75 4.49 4.81 2jrpA16 SER 62 HB2 0.06 0.11 0.12 -0.04 3.95 4.19 2jrpA16 SER 62 HB3 0.05 0.03 0.18 -0.04 3.93 4.15 2jrpA16 LYS 63 H 0.17 0.27 0.15 -0.55 8.42 8.45 2jrpA16 LYS 63 HA 0.17 0.09 0.50 -0.75 4.32 4.33 2jrpA16 LYS 63 HB2 0.17 0.06 0.16 -0.04 1.87 2.21 2jrpA16 LYS 63 HB3 0.21 0.04 0.08 -0.04 1.79 2.08 2jrpA16 LYS 63 HG2 0.03 0.03 0.03 -0.04 1.46 1.51 2jrpA16 LYS 63 HG3 0.10 -0.02 0.12 -0.04 1.46 1.62 2jrpA16 LYS 63 HD2 0.06 -0.07 -0.11 -0.04 1.69 1.53 2jrpA16 LYS 63 HD3 0.07 0.05 -0.19 -0.04 1.68 1.56 2jrpA16 LYS 63 HE2 0.02 0.01 -0.04 -0.04 2.99 2.94 2jrpA16 LYS 63 HE3 0.02 0.02 -0.03 -0.04 2.99 2.96 2jrpA16 LYS 64 H 0.08 -0.05 -0.72 -0.55 8.42 7.18 2jrpA16 LYS 64 HA 0.06 0.23 0.80 -0.75 4.32 4.66 2jrpA16 LYS 64 HB2 0.05 -0.03 -0.03 -0.04 1.87 1.82 2jrpA16 LYS 64 HB3 0.04 0.06 0.10 -0.04 1.79 1.94 2jrpA16 LYS 64 HG2 0.03 0.07 -0.02 -0.04 1.46 1.50 2jrpA16 LYS 64 HG3 0.05 -0.13 -0.08 -0.04 1.46 1.26 2jrpA16 LYS 64 HD2 0.03 -0.00 -0.01 -0.04 1.69 1.66 2jrpA16 LYS 64 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.65 2jrpA16 LYS 64 HE2 0.02 -0.00 -0.00 -0.04 2.99 2.97 2jrpA16 LYS 64 HE3 0.02 0.03 0.01 -0.04 2.99 3.01 2jrpA16 ARG 65 H 0.08 0.35 -0.13 -0.55 8.46 8.21 2jrpA16 ARG 65 HA 0.04 0.21 0.82 -0.75 4.34 4.67 2jrpA16 ARG 65 HB2 0.04 0.05 0.13 -0.04 1.90 2.08 2jrpA16 ARG 65 HB3 0.03 -0.01 0.09 -0.04 1.80 1.87 2jrpA16 ARG 65 HG2 0.04 -0.12 -0.21 -0.04 1.67 1.33 2jrpA16 ARG 65 HG3 0.03 -0.04 0.01 -0.04 1.67 1.63 2jrpA16 ARG 65 HD2 0.02 -0.03 -0.02 -0.04 3.22 3.15 2jrpA16 ARG 65 HD3 0.02 0.01 0.03 -0.04 3.22 3.24 2jrpA16 VAL 66 H 0.09 -0.04 0.02 -0.55 8.24 7.76 2jrpA16 VAL 66 HA -0.00 0.04 0.43 -0.75 4.13 3.85 2jrpA16 VAL 66 HB -0.06 0.05 -0.07 -0.04 2.12 2.00 2jrpA16 VAL 66 HG13 0.06 0.02 -0.08 -0.04 0.97 0.93 2jrpA16 VAL 66 HG23 0.27 -0.02 -0.05 -0.04 0.95 1.11 2jrpA16 ASN 67 H -0.04 0.53 0.26 -0.55 8.53 8.73 2jrpA16 ASN 67 HA 0.07 0.18 0.79 -0.75 4.76 5.04 2jrpA16 ASN 67 HB2 -0.03 0.02 0.06 -0.04 2.88 2.89 2jrpA16 ASN 67 HB3 -0.01 -0.02 -0.06 -0.04 2.79 2.66 2jrpA16 ASN 67 HD21 -0.00 -0.01 -0.01 -0.04 7.03 6.98 2jrpA16 ASN 67 HD22 -0.02 -0.03 -0.09 -0.04 7.74 7.57 2jrpA16 PHE 68 H 0.31 0.28 0.05 -0.55 8.34 8.43 2jrpA16 PHE 68 HA -0.03 0.24 0.72 -0.75 4.62 4.79 2jrpA16 PHE 68 HB2 -0.00 0.03 0.12 -0.04 3.15 3.26 2jrpA16 PHE 68 HB3 -0.01 -0.03 -0.07 -0.04 3.06 2.91 2jrpA16 PHE 68 HD2 0.01 0.05 -0.17 -0.04 7.28 7.12 2jrpA16 PHE 68 HE2 0.03 0.05 -0.04 -0.04 7.38 7.37 2jrpA16 PHE 68 HZ 0.04 -0.01 0.00 -0.04 7.32 7.31 2jrpA16 VAL 69 H -0.06 0.71 0.38 -0.55 8.24 8.73 2jrpA16 VAL 69 HA -0.00 0.13 0.75 -0.75 4.13 4.25 2jrpA16 VAL 69 HB -0.05 0.00 0.01 -0.04 2.12 2.05 2jrpA16 VAL 69 HG13 -0.04 0.04 -0.11 -0.04 0.97 0.82 2jrpA16 VAL 69 HG23 -0.09 0.04 -0.01 -0.04 0.95 0.85 2jrpA16 ILE 70 H -0.04 0.15 0.15 -0.55 8.25 7.95 2jrpA16 ILE 70 HA 0.01 0.24 0.72 -0.75 4.18 4.40 2jrpA16 ILE 70 HB -0.14 -0.02 0.15 -0.04 1.89 1.84 2jrpA16 ILE 70 HG12 -0.05 0.02 -0.12 -0.04 1.49 1.30 2jrpA16 ILE 70 HG13 -0.07 0.04 -0.03 -0.04 1.21 1.10 2jrpA16 ILE 70 HG23 -0.19 -0.03 -0.21 -0.04 0.93 0.46 2jrpA16 ILE 70 HD13 -0.43 0.00 -0.01 -0.04 0.88 0.40 2jrpA16 SER 71 H 0.03 0.78 0.23 -0.55 8.46 8.95 2jrpA16 SER 71 HA -0.02 0.08 0.56 -0.75 4.49 4.36 2jrpA16 SER 71 HB2 0.03 -0.04 0.20 -0.04 3.95 4.10 2jrpA16 SER 71 HB3 0.00 -0.00 0.02 -0.04 3.93 3.91 2jrpA16 ASP 72 H -0.01 0.39 0.11 -0.55 8.40 8.34 2jrpA16 ASP 72 HA 0.05 0.21 0.90 -0.75 4.63 5.04 2jrpA16 ASP 72 HB2 0.04 -0.00 0.09 -0.04 2.71 2.79 2jrpA16 ASP 72 HB3 0.00 -0.02 -0.08 -0.04 2.70 2.56 2jrpA16 GLN 73 H -0.01 0.07 0.09 -0.55 8.47 8.08 2jrpA16 GLN 73 HA 0.01 0.12 0.79 -0.75 4.36 4.52 2jrpA16 GLN 73 HB2 -0.02 -0.00 0.22 -0.04 2.15 2.31 2jrpA16 GLN 73 HB3 0.00 0.11 0.12 -0.04 2.02 2.22 2jrpA16 GLN 73 HG2 -0.02 -0.07 0.02 -0.04 2.40 2.29 2jrpA16 GLN 73 HG3 -0.02 0.03 0.05 -0.04 2.39 2.42 2jrpA16 GLN 73 HE21 -0.01 -0.10 -0.28 -0.04 6.97 6.54 2jrpA16 GLN 73 HE22 -0.01 0.01 -0.05 -0.04 7.69 7.61 2jrpA16 LEU 74 H 0.02 0.32 -0.10 -0.55 8.37 8.08 2jrpA16 LEU 74 HA 0.01 0.22 0.79 -0.75 4.35 4.62 2jrpA16 LEU 74 HB2 0.04 0.01 -0.16 -0.04 1.64 1.49 2jrpA16 LEU 74 HB3 0.05 0.01 -0.06 -0.04 1.64 1.60 2jrpA16 LEU 74 HG 0.10 -0.04 -0.01 -0.04 1.64 1.65 2jrpA16 LEU 74 HD13 0.11 0.01 0.02 -0.04 0.93 1.03 2jrpA16 LEU 74 HD23 0.06 -0.00 -0.04 -0.04 0.89 0.87 2jrpA16 GLU 75 H 0.04 -0.01 0.06 -0.55 8.60 8.15 2jrpA16 GLU 75 HA 0.07 0.07 0.59 -0.75 4.29 4.26 2jrpA16 GLU 75 HB2 0.04 0.01 0.10 -0.04 2.09 2.20 2jrpA16 GLU 75 HB3 0.05 0.02 0.00 -0.04 1.99 2.02 2jrpA16 GLU 75 HG2 0.03 0.03 0.03 -0.04 2.34 2.39 2jrpA16 GLU 75 HG3 0.04 0.01 0.02 -0.04 2.34 2.38 2jrpA16 HIS 76 H 0.07 0.08 0.11 -0.55 8.41 8.14 2jrpA16 HIS 76 HA -0.05 0.01 0.32 -0.75 4.63 4.16 2jrpA16 HIS 76 HB2 -0.05 -0.07 -0.10 -0.04 3.26 3.00 2jrpA16 HIS 76 HB3 -0.07 0.18 0.17 -0.04 3.20 3.44 2jrpA16 HIS 76 HD2 -0.30 -0.02 -0.12 -0.04 6.97 6.48 2jrpA16 HIS 76 HE1 -0.09 -0.01 -0.01 -0.04 7.75 7.59 2jrpA16 HIS 77 H 0.07 0.01 -0.03 -0.55 8.41 7.91 2jrpA16 HIS 77 HA 0.08 0.09 0.30 -0.75 4.63 4.35 2jrpA16 HIS 77 HB2 0.05 0.04 0.07 -0.04 3.26 3.38 2jrpA16 HIS 77 HB3 0.10 -0.03 -0.02 -0.04 3.20 3.20 2jrpA16 HIS 77 HD2 0.13 0.20 -0.21 -0.04 6.97 7.05 2jrpA16 HIS 77 HE1 0.04 -0.02 0.01 -0.04 7.75 7.74 2jrpA16 HIS 78 H 0.10 0.12 0.13 -0.55 8.41 8.22 2jrpA16 HIS 78 HA -0.03 0.05 0.34 -0.75 4.63 4.24 2jrpA16 HIS 78 HB2 -0.01 -0.03 0.19 -0.04 3.26 3.38 2jrpA16 HIS 78 HB3 0.04 -0.03 0.01 -0.04 3.20 3.18 2jrpA16 HIS 78 HD2 -0.07 0.07 0.09 -0.04 6.97 7.02 2jrpA16 HIS 78 HE1 -0.02 -0.03 0.01 -0.04 7.75 7.67 2jrpA16 HIS 79 H -0.21 0.35 0.29 -0.55 8.41 8.30 2jrpA16 HIS 79 HA 0.12 0.02 0.29 -0.75 4.63 4.31 2jrpA16 HIS 79 HB2 0.05 -0.18 0.10 -0.04 3.26 3.19 2jrpA16 HIS 79 HB3 0.08 0.15 0.03 -0.04 3.20 3.42 2jrpA16 HIS 79 HD2 -0.03 -0.06 -0.56 -0.04 6.97 6.27 2jrpA16 HIS 79 HE1 -0.05 -0.10 -0.04 -0.04 7.75 7.51 2jrpA16 HIS 80 H 0.28 0.06 0.13 -0.55 8.41 8.35 2jrpA16 HIS 80 HA 0.10 0.21 0.70 -0.75 4.63 4.89 2jrpA16 HIS 80 HB2 0.09 0.00 0.06 -0.04 3.26 3.37 2jrpA16 HIS 80 HB3 0.10 -0.05 0.07 -0.04 3.20 3.28 2jrpA16 HIS 80 HD2 0.07 -0.01 -0.16 -0.04 6.97 6.83 2jrpA16 HIS 80 HE1 0.03 0.00 -0.00 -0.04 7.75 7.74 2jrpA16 HIS 81 H 0.24 -0.03 0.01 -0.55 8.41 8.09 2jrpA16 HIS 81 HA 0.09 0.19 0.27 -0.75 4.63 4.42 2jrpA16 HIS 81 HB2 0.16 0.18 -0.16 -0.04 3.26 3.39 2jrpA16 HIS 81 HB3 0.09 -0.04 -0.06 -0.04 3.20 3.15 2jrpA16 HIS 81 HD2 0.01 -0.02 0.01 -0.04 6.97 6.92 2jrpA16 HIS 81 HE1 0.01 -0.00 0.01 -0.04 7.75 7.73