============================================================================= 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 16.055 5.035 -4.033 -99.200 -91.000 HIS 10 0.900 14.004 13.007 -0.086 -99.200 -91.000 HIS 20 0.900 1.993 15.267 -3.987 -99.200 -91.000 PHE 28 1.000 4.679 7.520 -6.316 -99.200 -91.000 TYR 52 0.840 -6.921 -2.669 -0.080 -99.200 -91.000 PHE 53 1.000 -7.287 -6.848 10.127 -99.200 -91.000 HIS 58 0.900 -3.201 -14.819 5.663 -99.200 -91.000 PHE 68 1.000 -0.548 -0.361 6.033 -99.200 -91.000 HIS 76 0.900 2.914 -0.910 -15.162 -99.200 -91.000 HIS 77 0.900 -7.045 -2.408 -17.888 -99.200 -91.000 HIS 78 0.900 -4.414 3.428 -13.529 -99.200 -91.000 HIS 79 0.900 -11.294 -3.888 -11.917 -99.200 -91.000 HIS 80 0.900 -12.926 4.479 -13.162 -99.200 -91.000 HIS 81 0.900 -16.533 -1.151 -15.725 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jrpA17 MET 1 HA 0.01 -0.11 0.19 -0.75 4.52 3.85 2jrpA17 MET 1 HB2 0.01 -0.12 -0.01 -0.04 2.15 1.99 2jrpA17 MET 1 HB3 0.01 0.03 0.05 -0.04 2.03 2.07 2jrpA17 MET 1 HG2 0.01 0.03 0.07 -0.04 2.63 2.70 2jrpA17 MET 1 HG3 0.02 -0.00 0.10 -0.04 2.56 2.63 2jrpA17 MET 1 HE3 0.05 0.00 0.00 -0.04 2.10 2.11 2jrpA17 GLU 2 H 0.00 0.12 -0.05 -0.55 8.60 8.13 2jrpA17 GLU 2 HA -0.00 0.24 0.84 -0.75 4.29 4.61 2jrpA17 GLU 2 HB2 0.00 0.06 0.11 -0.04 2.09 2.22 2jrpA17 GLU 2 HB3 0.00 -0.01 0.23 -0.04 1.99 2.18 2jrpA17 GLU 2 HG2 0.01 -0.01 0.03 -0.04 2.34 2.33 2jrpA17 GLU 2 HG3 0.00 0.06 -0.07 -0.04 2.34 2.29 2jrpA17 ILE 3 H -0.00 0.16 -0.53 -0.55 8.25 7.33 2jrpA17 ILE 3 HA -0.02 0.03 0.27 -0.75 4.18 3.70 2jrpA17 ILE 3 HB -0.01 0.10 0.42 -0.04 1.89 2.35 2jrpA17 ILE 3 HG12 -0.00 -0.01 -0.51 -0.04 1.49 0.93 2jrpA17 ILE 3 HG13 0.00 -0.01 -0.15 -0.04 1.21 1.02 2jrpA17 ILE 3 HG23 -0.00 -0.02 -0.17 -0.04 0.93 0.70 2jrpA17 ILE 3 HD13 0.02 0.01 -0.09 -0.04 0.88 0.78 2jrpA17 THR 4 H -0.05 0.20 0.01 -0.55 8.28 7.90 2jrpA17 THR 4 HA -0.10 0.14 0.82 -0.75 4.39 4.49 2jrpA17 THR 4 HB 0.09 0.10 -0.17 -0.04 4.32 4.30 2jrpA17 THR 4 HG23 0.02 -0.05 -0.33 -0.04 1.22 0.81 2jrpA17 CYS 5 H -0.17 0.27 0.06 -0.55 8.50 8.11 2jrpA17 CYS 5 HA -0.34 0.21 0.61 -0.75 4.58 4.31 2jrpA17 CYS 5 HB2 -0.13 0.03 0.08 -0.04 2.97 2.90 2jrpA17 CYS 5 HB3 -0.14 0.04 0.16 -0.04 2.97 2.99 2jrpA17 PRO 6 HA -0.17 0.12 0.26 -0.51 4.44 4.15 2jrpA17 PRO 6 HB2 -0.06 0.05 -0.04 -0.04 2.28 2.19 2jrpA17 PRO 6 HB3 -0.06 0.07 0.09 -0.04 2.02 2.07 2jrpA17 PRO 6 HG2 -0.10 -0.01 0.04 -0.04 2.03 1.92 2jrpA17 PRO 6 HG3 -0.12 0.11 0.05 -0.04 2.03 2.03 2jrpA17 PRO 6 HD2 -0.34 0.03 0.21 -0.04 3.68 3.54 2jrpA17 PRO 6 HD3 -0.28 0.25 0.19 -0.04 3.65 3.78 2jrpA17 VAL 7 H -0.20 -0.01 -0.50 -0.55 8.24 6.98 2jrpA17 VAL 7 HA -0.12 0.27 0.87 -0.75 4.13 4.40 2jrpA17 VAL 7 HB -0.02 0.03 0.11 -0.04 2.12 2.20 2jrpA17 VAL 7 HG13 -0.02 0.01 -0.14 -0.04 0.97 0.77 2jrpA17 VAL 7 HG23 -0.02 -0.01 -0.12 -0.04 0.95 0.75 2jrpA17 CYS 8 H -0.29 0.23 -0.47 -0.55 8.50 7.42 2jrpA17 CYS 8 HA 0.02 0.24 0.75 -0.75 4.58 4.83 2jrpA17 CYS 8 HB2 -0.06 -0.12 0.17 -0.04 2.97 2.92 2jrpA17 CYS 8 HB3 0.08 0.04 0.13 -0.04 2.97 3.18 2jrpA17 HIS 9 H -0.01 0.20 -0.16 -0.55 8.41 7.89 2jrpA17 HIS 9 HA -0.02 0.00 0.44 -0.75 4.63 4.31 2jrpA17 HIS 9 HB2 0.03 0.00 0.13 -0.04 3.26 3.39 2jrpA17 HIS 9 HB3 0.02 0.03 -0.01 -0.04 3.20 3.19 2jrpA17 HIS 9 HD2 -0.03 -0.06 -0.18 -0.04 6.97 6.66 2jrpA17 HIS 9 HE1 -0.01 0.06 0.03 -0.04 7.75 7.78 2jrpA17 HIS 10 H -0.06 0.16 0.24 -0.55 8.41 8.20 2jrpA17 HIS 10 HA 0.04 0.05 0.19 -0.75 4.63 4.16 2jrpA17 HIS 10 HB2 0.03 -0.01 0.09 -0.04 3.26 3.33 2jrpA17 HIS 10 HB3 0.04 0.19 0.22 -0.04 3.20 3.60 2jrpA17 HIS 10 HD2 0.02 -0.07 -0.37 -0.04 6.97 6.50 2jrpA17 HIS 10 HE1 0.02 -0.05 0.01 -0.04 7.75 7.69 2jrpA17 ALA 11 H -0.90 0.22 0.27 -0.55 8.40 7.45 2jrpA17 ALA 11 HA -0.11 0.27 0.46 -0.75 4.34 4.21 2jrpA17 ALA 11 HB3 0.01 0.06 0.10 -0.04 1.41 1.53 2jrpA17 LEU 12 H -0.07 0.39 0.31 -0.55 8.37 8.46 2jrpA17 LEU 12 HA -0.06 0.08 1.01 -0.75 4.35 4.62 2jrpA17 LEU 12 HB2 0.00 0.05 -0.08 -0.04 1.64 1.57 2jrpA17 LEU 12 HB3 0.05 -0.01 -0.10 -0.04 1.64 1.53 2jrpA17 LEU 12 HG -0.09 0.19 -0.43 -0.04 1.64 1.26 2jrpA17 LEU 12 HD13 -0.03 -0.00 -0.33 -0.04 0.93 0.53 2jrpA17 LEU 12 HD23 -0.09 0.01 -0.02 -0.04 0.89 0.74 2jrpA17 GLU 13 H 0.08 0.54 0.25 -0.55 8.60 8.92 2jrpA17 GLU 13 HA 0.04 0.14 0.83 -0.75 4.29 4.55 2jrpA17 GLU 13 HB2 0.09 -0.03 0.08 -0.04 2.09 2.19 2jrpA17 GLU 13 HB3 0.14 0.07 0.24 -0.04 1.99 2.39 2jrpA17 GLU 13 HG2 0.03 -0.02 -0.37 -0.04 2.34 1.94 2jrpA17 GLU 13 HG3 0.03 0.02 -0.03 -0.04 2.34 2.32 2jrpA17 ARG 14 H 0.03 0.22 0.14 -0.55 8.46 8.30 2jrpA17 ARG 14 HA 0.04 0.47 0.78 -0.75 4.34 4.88 2jrpA17 ARG 14 HB2 0.01 0.06 0.05 -0.04 1.90 1.98 2jrpA17 ARG 14 HB3 0.01 -0.02 0.23 -0.04 1.80 1.97 2jrpA17 ARG 14 HG2 0.01 -0.17 -0.07 -0.04 1.67 1.40 2jrpA17 ARG 14 HG3 0.02 0.06 -0.18 -0.04 1.67 1.53 2jrpA17 ARG 14 HD2 -0.02 -0.03 -0.01 -0.04 3.22 3.12 2jrpA17 ARG 14 HD3 -0.01 0.07 -0.05 -0.04 3.22 3.18 2jrpA17 ASN 15 H 0.05 0.65 0.22 -0.55 8.53 8.90 2jrpA17 ASN 15 HA 0.00 0.12 0.88 -0.75 4.76 5.01 2jrpA17 ASN 15 HB2 -0.01 0.01 -0.08 -0.04 2.88 2.75 2jrpA17 ASN 15 HB3 0.03 0.00 0.09 -0.04 2.79 2.87 2jrpA17 ASN 15 HD21 -0.10 -0.01 -0.06 -0.04 7.03 6.83 2jrpA17 ASN 15 HD22 -0.08 0.01 -0.07 -0.04 7.74 7.56 2jrpA17 GLY 16 H 0.00 0.23 0.12 -0.55 8.43 8.24 2jrpA17 GLY 16 HA2 0.01 0.05 0.34 -0.51 4.01 3.90 2jrpA17 GLY 16 HA3 0.01 0.13 0.51 -0.51 4.01 4.15 2jrpA17 ASP 17 H 0.01 0.10 -0.21 -0.55 8.40 7.75 2jrpA17 ASP 17 HA 0.01 0.02 0.20 -0.75 4.63 4.10 2jrpA17 ASP 17 HB2 0.01 -0.07 -0.19 -0.04 2.71 2.41 2jrpA17 ASP 17 HB3 0.03 0.18 0.15 -0.04 2.70 3.02 2jrpA17 THR 18 H 0.04 0.05 -1.02 -0.55 8.28 6.80 2jrpA17 THR 18 HA 0.07 0.14 0.83 -0.75 4.39 4.68 2jrpA17 THR 18 HB 0.06 0.11 -0.06 -0.04 4.32 4.40 2jrpA17 THR 18 HG23 0.07 -0.04 -0.07 -0.04 1.22 1.14 2jrpA17 ALA 19 H 0.11 0.55 0.16 -0.55 8.40 8.68 2jrpA17 ALA 19 HA 0.10 0.23 0.83 -0.75 4.34 4.74 2jrpA17 ALA 19 HB3 0.13 0.01 -0.04 -0.04 1.41 1.47 2jrpA17 HIS 20 H 0.16 0.83 0.31 -0.55 8.41 9.17 2jrpA17 HIS 20 HA 0.02 0.21 1.00 -0.75 4.63 5.10 2jrpA17 HIS 20 HB2 0.01 -0.01 0.01 -0.04 3.26 3.23 2jrpA17 HIS 20 HB3 0.02 -0.03 0.13 -0.04 3.20 3.27 2jrpA17 HIS 20 HD2 0.02 -0.10 -0.44 -0.04 6.97 6.40 2jrpA17 HIS 20 HE1 -0.03 0.05 -0.11 -0.04 7.75 7.61 2jrpA17 CYS 21 H -0.21 0.79 0.27 -0.55 8.50 8.79 2jrpA17 CYS 21 HA 0.07 0.05 0.74 -0.75 4.58 4.69 2jrpA17 CYS 21 HB2 0.39 0.11 0.10 -0.04 2.97 3.53 2jrpA17 CYS 21 HB3 0.03 -0.13 0.18 -0.04 2.97 3.00 2jrpA17 GLU 22 H 0.08 0.20 0.28 -0.55 8.60 8.60 2jrpA17 GLU 22 HA 0.15 0.13 0.36 -0.75 4.29 4.18 2jrpA17 GLU 22 HB2 0.11 0.05 0.15 -0.04 2.09 2.36 2jrpA17 GLU 22 HB3 0.13 -0.04 0.18 -0.04 1.99 2.21 2jrpA17 GLU 22 HG2 0.08 0.03 -0.19 -0.04 2.34 2.21 2jrpA17 GLU 22 HG3 0.08 0.02 0.03 -0.04 2.34 2.43 2jrpA17 THR 23 H 0.07 0.00 -0.05 -0.55 8.28 7.76 2jrpA17 THR 23 HA 0.05 0.22 0.45 -0.75 4.39 4.35 2jrpA17 THR 23 HB 0.04 0.07 0.01 -0.04 4.32 4.40 2jrpA17 THR 23 HG23 0.07 0.01 -0.01 -0.04 1.22 1.25 2jrpA17 CYS 24 H 0.03 -0.07 -0.11 -0.55 8.50 7.80 2jrpA17 CYS 24 HA 0.01 0.21 0.52 -0.75 4.58 4.57 2jrpA17 CYS 24 HB2 0.07 -0.09 0.06 -0.04 2.97 2.96 2jrpA17 CYS 24 HB3 0.03 0.07 0.07 -0.04 2.97 3.10 2jrpA17 ALA 25 H -0.05 0.16 -0.42 -0.55 8.40 7.54 2jrpA17 ALA 25 HA -0.14 0.15 0.23 -0.75 4.34 3.83 2jrpA17 ALA 25 HB3 0.01 0.05 -0.03 -0.04 1.41 1.40 2jrpA17 LYS 26 H -0.24 -0.12 -0.47 -0.55 8.42 7.04 2jrpA17 LYS 26 HA -0.30 0.20 0.72 -0.75 4.32 4.18 2jrpA17 LYS 26 HB2 -0.53 -0.12 -0.02 -0.04 1.87 1.15 2jrpA17 LYS 26 HB3 -0.69 0.05 -0.04 -0.04 1.79 1.07 2jrpA17 LYS 26 HG2 -0.15 0.05 -0.06 -0.04 1.46 1.27 2jrpA17 LYS 26 HG3 -0.11 0.17 -0.17 -0.04 1.46 1.31 2jrpA17 LYS 26 HD2 0.10 -0.10 -0.03 -0.04 1.69 1.62 2jrpA17 LYS 26 HD3 -0.05 0.02 -0.03 -0.04 1.68 1.57 2jrpA17 LYS 26 HE2 0.01 0.05 0.01 -0.04 2.99 3.01 2jrpA17 LYS 26 HE3 0.05 -0.03 -0.01 -0.04 2.99 2.96 2jrpA17 ASP 27 H -0.35 0.20 0.13 -0.55 8.40 7.83 2jrpA17 ASP 27 HA -0.21 0.18 0.99 -0.75 4.63 4.83 2jrpA17 ASP 27 HB2 -0.09 -0.01 0.13 -0.04 2.71 2.71 2jrpA17 ASP 27 HB3 -0.01 0.01 -0.10 -0.04 2.70 2.56 2jrpA17 PHE 28 H 0.00 0.87 0.29 -0.55 8.34 8.94 2jrpA17 PHE 28 HA 0.01 0.12 0.86 -0.75 4.62 4.86 2jrpA17 PHE 28 HB2 -0.00 -0.00 0.14 -0.04 3.15 3.24 2jrpA17 PHE 28 HB3 -0.00 0.05 0.02 -0.04 3.06 3.08 2jrpA17 PHE 28 HD2 -0.03 0.09 -0.06 -0.04 7.28 7.25 2jrpA17 PHE 28 HE2 -0.04 -0.05 -0.05 -0.04 7.38 7.20 2jrpA17 PHE 28 HZ -0.04 -0.03 -0.05 -0.04 7.32 7.16 2jrpA17 SER 29 H 0.12 0.17 0.12 -0.55 8.46 8.32 2jrpA17 SER 29 HA 0.09 0.06 0.60 -0.75 4.49 4.49 2jrpA17 SER 29 HB2 0.06 0.03 0.02 -0.04 3.95 4.03 2jrpA17 SER 29 HB3 0.07 -0.02 0.01 -0.04 3.93 3.95 2jrpA17 LEU 30 H 0.11 0.18 0.16 -0.55 8.37 8.27 2jrpA17 LEU 30 HA 0.10 0.25 0.70 -0.75 4.35 4.65 2jrpA17 LEU 30 HB2 0.16 0.08 0.19 -0.04 1.64 2.04 2jrpA17 LEU 30 HB3 0.31 -0.01 -0.10 -0.04 1.64 1.80 2jrpA17 LEU 30 HG 0.09 0.03 -0.11 -0.04 1.64 1.61 2jrpA17 LEU 30 HD13 0.10 0.03 -0.38 -0.04 0.93 0.64 2jrpA17 LEU 30 HD23 0.09 0.01 -0.17 -0.04 0.89 0.78 2jrpA17 GLN 31 H 0.01 0.68 0.32 -0.55 8.47 8.94 2jrpA17 GLN 31 HA -0.05 0.16 0.97 -0.75 4.36 4.68 2jrpA17 GLN 31 HB2 -0.18 0.01 0.11 -0.04 2.15 2.05 2jrpA17 GLN 31 HB3 -0.50 0.00 -0.05 -0.04 2.02 1.43 2jrpA17 GLN 31 HG2 -0.10 0.03 -0.13 -0.04 2.40 2.16 2jrpA17 GLN 31 HG3 -0.03 -0.02 -0.32 -0.04 2.39 1.98 2jrpA17 GLN 31 HE21 -0.04 0.02 -0.00 -0.04 6.97 6.90 2jrpA17 GLN 31 HE22 -0.06 0.01 -0.02 -0.04 7.69 7.57 2jrpA17 ALA 32 H -0.21 0.10 0.15 -0.55 8.40 7.90 2jrpA17 ALA 32 HA -0.82 0.15 0.48 -0.75 4.34 3.39 2jrpA17 ALA 32 HB3 -0.58 -0.01 0.17 -0.04 1.41 0.95 2jrpA17 LEU 33 H -0.24 0.84 0.32 -0.55 8.37 8.74 2jrpA17 LEU 33 HA -0.14 0.11 0.88 -0.75 4.35 4.45 2jrpA17 LEU 33 HB2 -0.11 0.17 0.17 -0.04 1.64 1.83 2jrpA17 LEU 33 HB3 -0.08 -0.02 -0.11 -0.04 1.64 1.39 2jrpA17 LEU 33 HG -0.10 -0.02 -0.09 -0.04 1.64 1.39 2jrpA17 LEU 33 HD13 -0.12 0.00 -0.01 -0.04 0.93 0.75 2jrpA17 LEU 33 HD23 -0.20 -0.01 -0.28 -0.04 0.89 0.35 2jrpA17 CYS 34 H -0.05 0.26 0.16 -0.55 8.50 8.32 2jrpA17 CYS 34 HA -0.02 0.19 0.91 -0.75 4.58 4.91 2jrpA17 CYS 34 HB2 -0.00 -0.01 0.04 -0.04 2.97 2.96 2jrpA17 CYS 34 HB3 0.04 0.12 0.17 -0.04 2.97 3.26 2jrpA17 PRO 35 HA -0.01 0.07 0.20 -0.51 4.44 4.19 2jrpA17 PRO 35 HB2 0.01 0.00 0.05 -0.04 2.28 2.29 2jrpA17 PRO 35 HB3 -0.00 0.05 0.06 -0.04 2.02 2.09 2jrpA17 PRO 35 HG2 0.01 0.07 0.10 -0.04 2.03 2.18 2jrpA17 PRO 35 HG3 0.00 0.08 0.10 -0.04 2.03 2.17 2jrpA17 PRO 35 HD2 0.02 0.07 0.20 -0.04 3.68 3.94 2jrpA17 PRO 35 HD3 -0.01 0.26 0.32 -0.04 3.65 4.18 2jrpA17 ASP 36 H 0.02 0.09 -0.25 -0.55 8.40 7.70 2jrpA17 ASP 36 HA -0.03 0.09 0.40 -0.75 4.63 4.34 2jrpA17 ASP 36 HB2 -0.12 0.03 0.05 -0.04 2.71 2.64 2jrpA17 ASP 36 HB3 -0.04 -0.02 0.05 -0.04 2.70 2.65 2jrpA17 CYS 37 H -0.01 0.36 -0.54 -0.55 8.50 7.77 2jrpA17 CYS 37 HA -0.04 0.14 0.78 -0.75 4.58 4.72 2jrpA17 CYS 37 HB2 -0.01 -0.01 -0.03 -0.04 2.97 2.88 2jrpA17 CYS 37 HB3 -0.07 0.11 -0.16 -0.04 2.97 2.81 2jrpA17 ARG 38 H -0.03 0.19 -0.04 -0.55 8.46 8.03 2jrpA17 ARG 38 HA -0.04 0.05 0.71 -0.75 4.34 4.31 2jrpA17 ARG 38 HB2 -0.03 -0.00 0.18 -0.04 1.90 2.00 2jrpA17 ARG 38 HB3 -0.05 -0.03 0.07 -0.04 1.80 1.76 2jrpA17 ARG 38 HG2 -0.04 -0.02 -0.08 -0.04 1.67 1.49 2jrpA17 ARG 38 HG3 -0.03 0.11 -0.05 -0.04 1.67 1.65 2jrpA17 ARG 38 HD2 -0.04 -0.06 -0.02 -0.04 3.22 3.06 2jrpA17 ARG 38 HD3 -0.03 0.02 -0.03 -0.04 3.22 3.14 2jrpA17 GLN 39 H -0.02 0.47 0.20 -0.55 8.47 8.57 2jrpA17 GLN 39 HA -0.02 0.13 0.54 -0.75 4.36 4.26 2jrpA17 GLN 39 HB2 0.00 0.03 0.02 -0.04 2.15 2.16 2jrpA17 GLN 39 HB3 -0.01 0.03 -0.35 -0.04 2.02 1.64 2jrpA17 GLN 39 HG2 0.00 0.05 -0.29 -0.04 2.40 2.12 2jrpA17 GLN 39 HG3 0.02 -0.02 -0.67 -0.04 2.39 1.67 2jrpA17 GLN 39 HE21 0.01 -0.05 -0.09 -0.04 6.97 6.80 2jrpA17 GLN 39 HE22 -0.00 0.11 0.03 -0.04 7.69 7.78 2jrpA17 PRO 40 HA 0.27 0.05 0.59 -0.51 4.44 4.84 2jrpA17 PRO 40 HB2 0.07 0.01 0.14 -0.04 2.28 2.46 2jrpA17 PRO 40 HB3 0.19 0.01 0.08 -0.04 2.02 2.26 2jrpA17 PRO 40 HG2 0.03 0.06 0.08 -0.04 2.03 2.16 2jrpA17 PRO 40 HG3 0.07 0.06 0.05 -0.04 2.03 2.17 2jrpA17 PRO 40 HD2 0.02 0.13 0.14 -0.04 3.68 3.93 2jrpA17 PRO 40 HD3 0.00 0.15 0.13 -0.04 3.65 3.89 2jrpA17 LEU 41 H 0.17 0.36 0.17 -0.55 8.37 8.52 2jrpA17 LEU 41 HA 0.04 0.07 0.26 -0.75 4.35 3.97 2jrpA17 LEU 41 HB2 0.15 -0.08 -0.16 -0.04 1.64 1.50 2jrpA17 LEU 41 HB3 0.00 -0.13 -0.51 -0.04 1.64 0.97 2jrpA17 LEU 41 HG 0.00 -0.02 -0.01 -0.04 1.64 1.58 2jrpA17 LEU 41 HD13 0.00 0.04 0.20 -0.04 0.93 1.13 2jrpA17 LEU 41 HD23 -0.04 0.01 -0.14 -0.04 0.89 0.68 2jrpA17 GLN 42 H 0.09 0.06 -0.38 -0.55 8.47 7.69 2jrpA17 GLN 42 HA 0.01 0.06 0.23 -0.75 4.36 3.91 2jrpA17 GLN 42 HB2 0.01 -0.08 0.33 -0.04 2.15 2.37 2jrpA17 GLN 42 HB3 0.05 0.30 0.17 -0.04 2.02 2.50 2jrpA17 GLN 42 HG2 0.03 0.02 0.04 -0.04 2.40 2.45 2jrpA17 GLN 42 HG3 0.01 0.06 -0.04 -0.04 2.39 2.37 2jrpA17 GLN 42 HE21 0.01 0.05 0.03 -0.04 6.97 7.02 2jrpA17 GLN 42 HE22 0.01 0.03 0.05 -0.04 7.69 7.74 2jrpA17 VAL 43 H -0.07 0.18 0.06 -0.55 8.24 7.86 2jrpA17 VAL 43 HA -0.50 0.17 0.48 -0.75 4.13 3.54 2jrpA17 VAL 43 HB -0.12 0.01 0.21 -0.04 2.12 2.19 2jrpA17 VAL 43 HG13 -0.30 0.01 -0.12 -0.04 0.97 0.52 2jrpA17 VAL 43 HG23 -0.20 -0.00 0.02 -0.04 0.95 0.73 2jrpA17 LEU 44 H -0.14 0.70 0.54 -0.55 8.37 8.92 2jrpA17 LEU 44 HA -0.04 0.10 0.81 -0.75 4.35 4.46 2jrpA17 LEU 44 HB2 -0.01 -0.06 0.16 -0.04 1.64 1.69 2jrpA17 LEU 44 HB3 -0.02 0.01 0.03 -0.04 1.64 1.62 2jrpA17 LEU 44 HG 0.04 0.25 0.07 -0.04 1.64 1.96 2jrpA17 LEU 44 HD13 0.12 -0.01 -0.05 -0.04 0.93 0.95 2jrpA17 LEU 44 HD23 0.02 -0.01 -0.21 -0.04 0.89 0.65 2jrpA17 LYS 45 H -0.03 0.20 0.23 -0.55 8.42 8.26 2jrpA17 LYS 45 HA -0.03 0.08 0.94 -0.75 4.32 4.56 2jrpA17 LYS 45 HB2 -0.01 0.12 0.04 -0.04 1.87 1.98 2jrpA17 LYS 45 HB3 -0.03 -0.03 -0.01 -0.04 1.79 1.67 2jrpA17 LYS 45 HG2 -0.02 -0.02 0.19 -0.04 1.46 1.56 2jrpA17 LYS 45 HG3 -0.01 0.02 0.08 -0.04 1.46 1.51 2jrpA17 LYS 45 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.66 2jrpA17 LYS 45 HD3 -0.01 0.03 0.01 -0.04 1.68 1.67 2jrpA17 LYS 45 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 2jrpA17 LYS 45 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.89 2jrpA17 ALA 46 H -0.00 0.59 0.31 -0.55 8.40 8.75 2jrpA17 ALA 46 HA -0.01 0.20 0.84 -0.75 4.34 4.61 2jrpA17 ALA 46 HB3 -0.00 -0.03 0.11 -0.04 1.41 1.45 2jrpA17 CYS 47 H -0.00 0.10 0.13 -0.55 8.50 8.18 2jrpA17 CYS 47 HA -0.00 0.18 0.64 -0.75 4.58 4.64 2jrpA17 CYS 47 HB2 -0.00 -0.08 0.17 -0.04 2.97 3.02 2jrpA17 CYS 47 HB3 -0.00 0.05 0.05 -0.04 2.97 3.04 2jrpA17 GLY 48 H 0.00 0.06 0.01 -0.55 8.43 7.95 2jrpA17 GLY 48 HA2 0.01 0.27 0.85 -0.51 4.01 4.63 2jrpA17 GLY 48 HA3 0.01 0.01 0.32 -0.51 4.01 3.85 2jrpA17 ALA 49 H 0.01 0.23 -0.37 -0.55 8.40 7.73 2jrpA17 ALA 49 HA 0.04 0.13 0.53 -0.75 4.34 4.29 2jrpA17 ALA 49 HB3 0.03 0.05 -0.12 -0.04 1.41 1.33 2jrpA17 VAL 50 H 0.07 0.24 0.13 -0.55 8.24 8.13 2jrpA17 VAL 50 HA -0.00 0.17 1.06 -0.75 4.13 4.60 2jrpA17 VAL 50 HB -0.03 0.02 -0.05 -0.04 2.12 2.02 2jrpA17 VAL 50 HG13 0.02 -0.00 -0.11 -0.04 0.97 0.83 2jrpA17 VAL 50 HG23 0.13 0.00 0.05 -0.04 0.95 1.09 2jrpA17 ASP 51 H -0.04 0.78 0.32 -0.55 8.40 8.90 2jrpA17 ASP 51 HA 0.17 0.17 0.99 -0.75 4.63 5.21 2jrpA17 ASP 51 HB2 0.07 -0.01 -0.11 -0.04 2.71 2.62 2jrpA17 ASP 51 HB3 0.02 0.07 0.11 -0.04 2.70 2.85 2jrpA17 TYR 52 H 0.24 0.20 0.17 -0.55 8.29 8.34 2jrpA17 TYR 52 HA 0.04 0.20 0.99 -0.75 4.56 5.04 2jrpA17 TYR 52 HB2 -0.09 -0.02 0.32 -0.04 3.06 3.23 2jrpA17 TYR 52 HB3 -0.04 -0.02 0.13 -0.04 2.98 3.02 2jrpA17 TYR 52 HD2 -0.01 -0.11 -0.03 -0.04 7.15 6.96 2jrpA17 TYR 52 HE2 0.01 0.03 -0.08 -0.04 6.85 6.77 2jrpA17 PHE 53 H 0.14 0.60 0.13 -0.55 8.34 8.65 2jrpA17 PHE 53 HA 0.01 0.15 0.88 -0.75 4.62 4.90 2jrpA17 PHE 53 HB2 0.02 -0.01 -0.22 -0.04 3.15 2.90 2jrpA17 PHE 53 HB3 -0.00 0.03 -0.00 -0.04 3.06 3.04 2jrpA17 PHE 53 HD2 0.01 0.02 -0.11 -0.04 7.28 7.16 2jrpA17 PHE 53 HE2 0.00 0.08 0.01 -0.04 7.38 7.42 2jrpA17 PHE 53 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.25 2jrpA17 CYS 54 H -0.43 0.18 0.00 -0.55 8.50 7.71 2jrpA17 CYS 54 HA -0.09 0.15 0.08 -0.75 4.58 3.97 2jrpA17 CYS 54 HB2 -0.41 0.37 0.04 -0.04 2.97 2.93 2jrpA17 CYS 54 HB3 -0.18 -0.53 -0.06 -0.04 2.97 2.16 2jrpA17 GLN 55 H -0.04 0.18 0.23 -0.55 8.47 8.30 2jrpA17 GLN 55 HA -0.05 0.20 0.86 -0.75 4.36 4.62 2jrpA17 GLN 55 HB2 0.03 -0.07 0.19 -0.04 2.15 2.26 2jrpA17 GLN 55 HB3 0.03 0.04 0.02 -0.04 2.02 2.06 2jrpA17 GLN 55 HG2 0.15 0.02 -0.06 -0.04 2.40 2.47 2jrpA17 GLN 55 HG3 0.15 0.14 -0.17 -0.04 2.39 2.47 2jrpA17 GLN 55 HE21 0.06 -0.00 -0.04 -0.04 6.97 6.95 2jrpA17 GLN 55 HE22 0.15 0.02 -0.06 -0.04 7.69 7.75 2jrpA17 ASN 56 H 0.00 0.08 0.24 -0.55 8.53 8.31 2jrpA17 ASN 56 HA 0.01 0.26 0.73 -0.75 4.76 5.00 2jrpA17 ASN 56 HB2 0.01 -0.01 0.04 -0.04 2.88 2.88 2jrpA17 ASN 56 HB3 0.01 0.02 0.10 -0.04 2.79 2.87 2jrpA17 ASN 56 HD21 0.01 0.01 -0.01 -0.04 7.03 6.99 2jrpA17 ASN 56 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.67 2jrpA17 GLY 57 H 0.01 0.01 0.15 -0.55 8.43 8.05 2jrpA17 GLY 57 HA2 0.02 0.12 0.35 -0.51 4.01 3.98 2jrpA17 GLY 57 HA3 0.02 0.13 0.34 -0.51 4.01 3.99 2jrpA17 HIS 58 H 0.04 -0.03 -0.84 -0.55 8.41 7.04 2jrpA17 HIS 58 HA -0.04 0.12 0.38 -0.75 4.63 4.34 2jrpA17 HIS 58 HB2 -0.04 0.22 -0.08 -0.04 3.26 3.32 2jrpA17 HIS 58 HB3 -0.08 -0.18 -0.12 -0.04 3.20 2.78 2jrpA17 HIS 58 HD2 -0.04 0.00 -0.35 -0.04 6.97 6.53 2jrpA17 HIS 58 HE1 -0.04 -0.07 -0.06 -0.04 7.75 7.53 2jrpA17 GLY 59 H -0.21 0.06 -0.07 -0.55 8.43 7.67 2jrpA17 GLY 59 HA2 -0.14 0.11 0.28 -0.51 4.01 3.74 2jrpA17 GLY 59 HA3 -0.16 0.14 0.35 -0.51 4.01 3.83 2jrpA17 LEU 60 H -0.20 0.09 0.14 -0.55 8.37 7.86 2jrpA17 LEU 60 HA -0.95 0.01 0.35 -0.75 4.35 3.01 2jrpA17 LEU 60 HB2 0.18 -0.01 0.03 -0.04 1.64 1.80 2jrpA17 LEU 60 HB3 -0.04 0.04 0.14 -0.04 1.64 1.74 2jrpA17 LEU 60 HG -0.02 -0.02 -0.18 -0.04 1.64 1.38 2jrpA17 LEU 60 HD13 0.11 -0.00 -0.04 -0.04 0.93 0.96 2jrpA17 LEU 60 HD23 -0.04 -0.01 0.07 -0.04 0.89 0.87 2jrpA17 ILE 61 H -0.42 0.12 0.20 -0.55 8.25 7.60 2jrpA17 ILE 61 HA -0.10 0.18 0.90 -0.75 4.18 4.41 2jrpA17 ILE 61 HB -0.07 -0.04 0.01 -0.04 1.89 1.75 2jrpA17 ILE 61 HG12 -0.36 0.08 -0.08 -0.04 1.49 1.08 2jrpA17 ILE 61 HG13 -0.15 -0.05 -0.02 -0.04 1.21 0.94 2jrpA17 ILE 61 HG23 -0.01 0.04 -0.10 -0.04 0.93 0.82 2jrpA17 ILE 61 HD13 -0.35 0.05 -0.12 -0.04 0.88 0.42 2jrpA17 SER 62 H 0.02 0.19 0.08 -0.55 8.46 8.20 2jrpA17 SER 62 HA 0.09 0.04 0.54 -0.75 4.49 4.40 2jrpA17 SER 62 HB2 0.04 0.08 0.14 -0.04 3.95 4.17 2jrpA17 SER 62 HB3 0.04 0.01 0.15 -0.04 3.93 4.10 2jrpA17 LYS 63 H 0.12 0.16 0.26 -0.55 8.42 8.41 2jrpA17 LYS 63 HA 0.22 0.11 0.16 -0.75 4.32 4.06 2jrpA17 LYS 63 HB2 0.17 0.04 0.18 -0.04 1.87 2.21 2jrpA17 LYS 63 HB3 0.10 -0.00 0.09 -0.04 1.79 1.94 2jrpA17 LYS 63 HG2 0.18 0.04 -0.01 -0.04 1.46 1.62 2jrpA17 LYS 63 HG3 0.42 0.01 0.10 -0.04 1.46 1.95 2jrpA17 LYS 63 HD2 0.11 -0.01 0.03 -0.04 1.69 1.78 2jrpA17 LYS 63 HD3 0.06 0.00 0.00 -0.04 1.68 1.71 2jrpA17 LYS 63 HE2 0.20 0.03 -0.00 -0.04 2.99 3.18 2jrpA17 LYS 63 HE3 0.53 -0.00 0.01 -0.04 2.99 3.48 2jrpA17 LYS 64 H 0.08 0.01 -0.30 -0.55 8.42 7.65 2jrpA17 LYS 64 HA 0.06 0.16 0.54 -0.75 4.32 4.33 2jrpA17 LYS 64 HB2 0.04 -0.02 -0.01 -0.04 1.87 1.84 2jrpA17 LYS 64 HB3 0.03 0.07 0.09 -0.04 1.79 1.93 2jrpA17 LYS 64 HG2 0.01 0.05 0.01 -0.04 1.46 1.49 2jrpA17 LYS 64 HG3 0.03 -0.11 0.03 -0.04 1.46 1.38 2jrpA17 LYS 64 HD2 0.02 -0.00 0.00 -0.04 1.69 1.67 2jrpA17 LYS 64 HD3 0.01 0.04 0.01 -0.04 1.68 1.71 2jrpA17 LYS 64 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 2jrpA17 LYS 64 HE3 0.00 0.01 0.00 -0.04 2.99 2.97 2jrpA17 ARG 65 H 0.08 0.37 -0.33 -0.55 8.46 8.03 2jrpA17 ARG 65 HA 0.06 0.20 0.72 -0.75 4.34 4.56 2jrpA17 ARG 65 HB2 0.04 -0.09 -0.02 -0.04 1.90 1.79 2jrpA17 ARG 65 HB3 0.04 0.04 0.05 -0.04 1.80 1.89 2jrpA17 ARG 65 HG2 0.03 -0.01 0.10 -0.04 1.67 1.75 2jrpA17 ARG 65 HG3 0.03 0.04 0.08 -0.04 1.67 1.78 2jrpA17 ARG 65 HD2 0.02 -0.01 0.01 -0.04 3.22 3.20 2jrpA17 ARG 65 HD3 0.02 -0.04 0.02 -0.04 3.22 3.18 2jrpA17 VAL 66 H 0.14 0.12 -0.34 -0.55 8.24 7.61 2jrpA17 VAL 66 HA 0.03 0.05 0.58 -0.75 4.13 4.03 2jrpA17 VAL 66 HB 0.22 0.10 0.05 -0.04 2.12 2.45 2jrpA17 VAL 66 HG13 -0.18 0.00 -0.21 -0.04 0.97 0.55 2jrpA17 VAL 66 HG23 0.10 0.01 -0.19 -0.04 0.95 0.82 2jrpA17 ASN 67 H -0.03 0.38 0.23 -0.55 8.53 8.56 2jrpA17 ASN 67 HA 0.06 0.14 0.46 -0.75 4.76 4.67 2jrpA17 ASN 67 HB2 -0.04 0.12 0.22 -0.04 2.88 3.13 2jrpA17 ASN 67 HB3 -0.02 -0.05 0.06 -0.04 2.79 2.75 2jrpA17 ASN 67 HD21 0.01 0.00 -0.05 -0.04 7.03 6.96 2jrpA17 ASN 67 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.68 2jrpA17 PHE 68 H 0.30 0.48 0.19 -0.55 8.34 8.76 2jrpA17 PHE 68 HA 0.00 0.20 0.69 -0.75 4.62 4.76 2jrpA17 PHE 68 HB2 0.02 0.05 0.18 -0.04 3.15 3.36 2jrpA17 PHE 68 HB3 0.02 -0.03 -0.04 -0.04 3.06 2.96 2jrpA17 PHE 68 HD2 0.04 0.15 -0.11 -0.04 7.28 7.31 2jrpA17 PHE 68 HE2 0.06 0.05 0.02 -0.04 7.38 7.48 2jrpA17 PHE 68 HZ 0.07 -0.06 0.01 -0.04 7.32 7.30 2jrpA17 VAL 69 H -0.02 0.61 0.31 -0.55 8.24 8.59 2jrpA17 VAL 69 HA 0.03 0.18 0.92 -0.75 4.13 4.50 2jrpA17 VAL 69 HB -0.02 0.06 0.01 -0.04 2.12 2.13 2jrpA17 VAL 69 HG13 -0.00 -0.02 -0.23 -0.04 0.97 0.68 2jrpA17 VAL 69 HG23 -0.05 0.01 -0.05 -0.04 0.95 0.81 2jrpA17 ILE 70 H -0.01 0.14 0.08 -0.55 8.25 7.90 2jrpA17 ILE 70 HA 0.06 0.47 0.74 -0.75 4.18 4.70 2jrpA17 ILE 70 HB 0.04 -0.05 0.09 -0.04 1.89 1.93 2jrpA17 ILE 70 HG12 -0.09 -0.04 0.11 -0.04 1.49 1.43 2jrpA17 ILE 70 HG13 -0.11 0.06 0.13 -0.04 1.21 1.25 2jrpA17 ILE 70 HG23 0.01 0.00 -0.16 -0.04 0.93 0.74 2jrpA17 ILE 70 HD13 -0.46 -0.01 -0.01 -0.04 0.88 0.36 2jrpA17 SER 71 H -0.01 0.41 0.01 -0.55 8.46 8.33 2jrpA17 SER 71 HA -0.06 -0.01 0.23 -0.75 4.49 3.90 2jrpA17 SER 71 HB2 -0.04 -0.08 0.18 -0.04 3.95 3.97 2jrpA17 SER 71 HB3 -0.01 -0.04 0.02 -0.04 3.93 3.87 2jrpA17 ASP 72 H -0.07 0.21 0.11 -0.55 8.40 8.11 2jrpA17 ASP 72 HA -0.04 0.21 0.66 -0.75 4.63 4.70 2jrpA17 ASP 72 HB2 -0.06 0.06 -0.24 -0.04 2.71 2.43 2jrpA17 ASP 72 HB3 -0.06 -0.01 -0.11 -0.04 2.70 2.48 2jrpA17 GLN 73 H -0.04 0.10 0.09 -0.55 8.47 8.07 2jrpA17 GLN 73 HA -0.08 0.09 0.36 -0.75 4.36 3.98 2jrpA17 GLN 73 HB2 -0.01 -0.15 0.20 -0.04 2.15 2.14 2jrpA17 GLN 73 HB3 0.03 0.08 0.05 -0.04 2.02 2.14 2jrpA17 GLN 73 HG2 0.02 0.04 0.04 -0.04 2.40 2.45 2jrpA17 GLN 73 HG3 -0.01 -0.04 0.12 -0.04 2.39 2.42 2jrpA17 GLN 73 HE21 0.05 0.01 0.01 -0.04 6.97 7.00 2jrpA17 GLN 73 HE22 0.02 0.00 0.01 -0.04 7.69 7.69 2jrpA17 LEU 74 H -0.05 -0.01 0.02 -0.55 8.37 7.78 2jrpA17 LEU 74 HA -0.04 0.00 0.26 -0.75 4.35 3.82 2jrpA17 LEU 74 HB2 -0.08 -0.09 -0.29 -0.04 1.64 1.14 2jrpA17 LEU 74 HB3 -0.13 0.32 -0.14 -0.04 1.64 1.65 2jrpA17 LEU 74 HG -0.04 -0.31 0.18 -0.04 1.64 1.43 2jrpA17 LEU 74 HD13 -0.04 0.01 0.02 -0.04 0.93 0.87 2jrpA17 LEU 74 HD23 -0.06 0.03 -0.00 -0.04 0.89 0.81 2jrpA17 GLU 75 H -0.05 0.10 0.17 -0.55 8.60 8.28 2jrpA17 GLU 75 HA 0.04 0.16 0.94 -0.75 4.29 4.67 2jrpA17 GLU 75 HB2 0.03 0.05 0.17 -0.04 2.09 2.29 2jrpA17 GLU 75 HB3 0.07 -0.08 0.07 -0.04 1.99 2.02 2jrpA17 GLU 75 HG2 0.02 0.02 0.03 -0.04 2.34 2.37 2jrpA17 GLU 75 HG3 0.03 0.03 0.04 -0.04 2.34 2.40 2jrpA17 HIS 76 H 0.20 0.15 0.11 -0.55 8.41 8.32 2jrpA17 HIS 76 HA -0.07 0.22 0.51 -0.75 4.63 4.54 2jrpA17 HIS 76 HB2 0.02 -0.04 0.10 -0.04 3.26 3.31 2jrpA17 HIS 76 HB3 0.00 -0.01 0.18 -0.04 3.20 3.33 2jrpA17 HIS 76 HD2 0.00 -0.03 0.01 -0.04 6.97 6.91 2jrpA17 HIS 76 HE1 0.00 -0.05 -0.04 -0.04 7.75 7.62 2jrpA17 HIS 77 H 0.12 0.00 -0.79 -0.55 8.41 7.20 2jrpA17 HIS 77 HA 0.07 0.11 0.78 -0.75 4.63 4.84 2jrpA17 HIS 77 HB2 0.05 -0.03 0.01 -0.04 3.26 3.25 2jrpA17 HIS 77 HB3 0.04 -0.03 0.06 -0.04 3.20 3.23 2jrpA17 HIS 77 HD2 0.06 -0.02 0.01 -0.04 6.97 6.98 2jrpA17 HIS 77 HE1 0.06 -0.05 -0.07 -0.04 7.75 7.65 2jrpA17 HIS 78 H -0.04 0.17 0.12 -0.55 8.41 8.12 2jrpA17 HIS 78 HA -0.01 0.06 0.45 -0.75 4.63 4.37 2jrpA17 HIS 78 HB2 -0.09 -0.00 0.14 -0.04 3.26 3.27 2jrpA17 HIS 78 HB3 -0.03 0.00 -0.08 -0.04 3.20 3.06 2jrpA17 HIS 78 HD2 -0.01 -0.01 -0.02 -0.04 6.97 6.88 2jrpA17 HIS 78 HE1 0.01 0.01 0.01 -0.04 7.75 7.74 2jrpA17 HIS 79 H 0.17 0.15 0.12 -0.55 8.41 8.30 2jrpA17 HIS 79 HA 0.08 0.12 0.54 -0.75 4.63 4.62 2jrpA17 HIS 79 HB2 0.08 0.05 0.12 -0.04 3.26 3.47 2jrpA17 HIS 79 HB3 0.09 -0.02 0.23 -0.04 3.20 3.45 2jrpA17 HIS 79 HD2 0.12 0.02 -0.02 -0.04 6.97 7.03 2jrpA17 HIS 79 HE1 0.09 -0.01 -0.01 -0.04 7.75 7.77 2jrpA17 HIS 80 H 0.02 0.58 0.04 -0.55 8.41 8.50 2jrpA17 HIS 80 HA -0.05 0.10 0.65 -0.75 4.63 4.57 2jrpA17 HIS 80 HB2 0.00 0.05 -0.23 -0.04 3.26 3.06 2jrpA17 HIS 80 HB3 -0.02 -0.00 -0.10 -0.04 3.20 3.03 2jrpA17 HIS 80 HD2 -0.04 -0.02 -0.24 -0.04 6.97 6.63 2jrpA17 HIS 80 HE1 -0.05 0.01 -0.02 -0.04 7.75 7.65 2jrpA17 HIS 81 H -0.57 0.26 0.02 -0.55 8.41 7.57 2jrpA17 HIS 81 HA -0.13 0.23 0.53 -0.75 4.63 4.51 2jrpA17 HIS 81 HB2 -0.08 0.02 0.06 -0.04 3.26 3.22 2jrpA17 HIS 81 HB3 -0.09 0.08 -0.16 -0.04 3.20 2.99 2jrpA17 HIS 81 HD2 -0.27 -0.03 -0.15 -0.04 6.97 6.47 2jrpA17 HIS 81 HE1 -0.05 0.00 -0.01 -0.04 7.75 7.65