============================================================================= 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 18.576 8.203 -4.985 -99.200 -91.000 HIS 10 0.900 14.296 14.854 0.529 -99.200 -91.000 HIS 20 0.900 1.404 15.189 -2.296 -99.200 -91.000 PHE 28 1.000 5.275 7.684 -5.798 -99.200 -91.000 TYR 52 0.840 -6.539 -2.383 -0.306 -99.200 -91.000 PHE 53 1.000 -6.739 -5.526 10.154 -99.200 -91.000 HIS 58 0.900 -3.882 -12.874 7.367 -99.200 -91.000 PHE 68 1.000 2.606 -0.100 5.555 -99.200 -91.000 HIS 76 0.900 -6.144 2.708 -12.475 -99.200 -91.000 HIS 77 0.900 -14.162 -2.735 -15.524 -99.200 -91.000 HIS 78 0.900 -6.813 0.181 -18.732 -99.200 -91.000 HIS 79 0.900 -15.163 2.691 -17.995 -99.200 -91.000 HIS 80 0.900 -11.480 0.530 -24.987 -99.200 -91.000 HIS 81 0.900 -18.193 3.757 -26.460 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jrpA3 MET 1 HA -0.03 -0.04 0.20 -0.75 4.52 3.90 2jrpA3 MET 1 HB2 -0.04 0.01 0.03 -0.04 2.15 2.11 2jrpA3 MET 1 HB3 -0.05 -0.08 0.03 -0.04 2.03 1.89 2jrpA3 MET 1 HG2 -0.04 0.01 -0.07 -0.04 2.63 2.49 2jrpA3 MET 1 HG3 -0.04 -0.04 -0.31 -0.04 2.56 2.13 2jrpA3 MET 1 HE3 -0.02 -0.01 -0.03 -0.04 2.10 1.99 2jrpA3 GLU 2 H -0.05 0.21 -0.02 -0.55 8.60 8.20 2jrpA3 GLU 2 HA -0.02 0.20 0.69 -0.75 4.29 4.41 2jrpA3 GLU 2 HB2 -0.05 -0.03 -0.09 -0.04 2.09 1.89 2jrpA3 GLU 2 HB3 -0.03 -0.24 0.20 -0.04 1.99 1.88 2jrpA3 GLU 2 HG2 -0.03 0.16 -0.08 -0.04 2.34 2.35 2jrpA3 GLU 2 HG3 -0.04 -0.01 -0.43 -0.04 2.34 1.81 2jrpA3 ILE 3 H -0.02 0.04 0.14 -0.55 8.25 7.86 2jrpA3 ILE 3 HA -0.03 0.20 0.72 -0.75 4.18 4.31 2jrpA3 ILE 3 HB -0.03 -0.23 0.18 -0.04 1.89 1.77 2jrpA3 ILE 3 HG12 0.05 0.10 0.05 -0.04 1.49 1.65 2jrpA3 ILE 3 HG13 0.03 -0.07 0.13 -0.04 1.21 1.25 2jrpA3 ILE 3 HG23 -0.06 0.04 -0.10 -0.04 0.93 0.76 2jrpA3 ILE 3 HD13 0.07 0.04 0.04 -0.04 0.88 0.98 2jrpA3 THR 4 H -0.05 -0.18 0.01 -0.55 8.28 7.51 2jrpA3 THR 4 HA -0.04 0.10 0.15 -0.75 4.39 3.85 2jrpA3 THR 4 HB -0.07 0.27 -0.20 -0.04 4.32 4.28 2jrpA3 THR 4 HG23 -0.03 0.01 -0.39 -0.04 1.22 0.77 2jrpA3 CYS 5 H -0.01 0.61 0.11 -0.55 8.50 8.66 2jrpA3 CYS 5 HA -0.24 0.20 0.68 -0.75 4.58 4.46 2jrpA3 CYS 5 HB2 0.03 0.03 0.06 -0.04 2.97 3.05 2jrpA3 CYS 5 HB3 0.08 -0.09 0.15 -0.04 2.97 3.06 2jrpA3 PRO 6 HA 0.05 0.13 0.28 -0.51 4.44 4.39 2jrpA3 PRO 6 HB2 0.06 -0.02 0.10 -0.04 2.28 2.37 2jrpA3 PRO 6 HB3 0.04 0.07 0.10 -0.04 2.02 2.18 2jrpA3 PRO 6 HG2 0.00 0.02 0.11 -0.04 2.03 2.12 2jrpA3 PRO 6 HG3 -0.05 0.14 0.13 -0.04 2.03 2.22 2jrpA3 PRO 6 HD2 -0.06 0.03 0.20 -0.04 3.68 3.81 2jrpA3 PRO 6 HD3 -0.22 0.37 0.36 -0.04 3.65 4.12 2jrpA3 VAL 7 H 0.09 0.13 -0.17 -0.55 8.24 7.73 2jrpA3 VAL 7 HA 0.04 0.17 0.47 -0.75 4.13 4.05 2jrpA3 VAL 7 HB 0.03 0.03 0.17 -0.04 2.12 2.31 2jrpA3 VAL 7 HG13 0.05 0.00 -0.01 -0.04 0.97 0.97 2jrpA3 VAL 7 HG23 0.09 0.00 -0.06 -0.04 0.95 0.93 2jrpA3 CYS 8 H 0.12 0.29 -0.66 -0.55 8.50 7.70 2jrpA3 CYS 8 HA 0.03 0.21 0.92 -0.75 4.58 4.99 2jrpA3 CYS 8 HB2 0.11 -0.03 0.12 -0.04 2.97 3.14 2jrpA3 CYS 8 HB3 0.09 -0.05 0.06 -0.04 2.97 3.03 2jrpA3 HIS 9 H 0.22 0.50 0.15 -0.55 8.41 8.74 2jrpA3 HIS 9 HA 0.02 0.04 0.25 -0.75 4.63 4.18 2jrpA3 HIS 9 HB2 0.04 0.23 -0.01 -0.04 3.26 3.48 2jrpA3 HIS 9 HB3 0.04 -0.05 0.24 -0.04 3.20 3.39 2jrpA3 HIS 9 HD2 0.01 0.22 0.08 -0.04 6.97 7.23 2jrpA3 HIS 9 HE1 0.01 -0.03 -0.00 -0.04 7.75 7.67 2jrpA3 HIS 10 H 0.17 0.11 -0.16 -0.55 8.41 7.98 2jrpA3 HIS 10 HA 0.03 0.23 0.88 -0.75 4.63 5.01 2jrpA3 HIS 10 HB2 0.04 0.14 -0.18 -0.04 3.26 3.22 2jrpA3 HIS 10 HB3 0.03 -0.02 -0.04 -0.04 3.20 3.14 2jrpA3 HIS 10 HD2 0.04 0.15 0.01 -0.04 6.97 7.12 2jrpA3 HIS 10 HE1 0.02 -0.00 0.01 -0.04 7.75 7.74 2jrpA3 ALA 11 H -0.41 0.16 0.13 -0.55 8.40 7.74 2jrpA3 ALA 11 HA -0.06 -0.05 0.29 -0.75 4.34 3.77 2jrpA3 ALA 11 HB3 -0.10 0.04 0.06 -0.04 1.41 1.36 2jrpA3 LEU 12 H -0.02 0.03 0.17 -0.55 8.37 8.00 2jrpA3 LEU 12 HA 0.05 0.20 0.80 -0.75 4.35 4.65 2jrpA3 LEU 12 HB2 -0.04 -0.13 0.05 -0.04 1.64 1.47 2jrpA3 LEU 12 HB3 0.01 0.04 -0.23 -0.04 1.64 1.42 2jrpA3 LEU 12 HG -0.10 -0.12 -0.35 -0.04 1.64 1.03 2jrpA3 LEU 12 HD13 -0.48 0.03 -0.29 -0.04 0.93 0.14 2jrpA3 LEU 12 HD23 0.10 0.03 -0.14 -0.04 0.89 0.84 2jrpA3 GLU 13 H 0.09 0.43 0.02 -0.55 8.60 8.59 2jrpA3 GLU 13 HA 0.04 0.02 0.42 -0.75 4.29 4.02 2jrpA3 GLU 13 HB2 0.13 0.12 0.21 -0.04 2.09 2.51 2jrpA3 GLU 13 HB3 0.06 0.03 -0.00 -0.04 1.99 2.03 2jrpA3 GLU 13 HG2 0.08 -0.01 0.02 -0.04 2.34 2.39 2jrpA3 GLU 13 HG3 0.09 0.02 -0.01 -0.04 2.34 2.40 2jrpA3 ARG 14 H 0.03 0.18 0.28 -0.55 8.46 8.41 2jrpA3 ARG 14 HA 0.05 0.06 0.58 -0.75 4.34 4.28 2jrpA3 ARG 14 HB2 0.03 0.07 0.14 -0.04 1.90 2.09 2jrpA3 ARG 14 HB3 -0.00 0.00 0.23 -0.04 1.80 1.99 2jrpA3 ARG 14 HG2 -0.06 -0.17 -0.13 -0.04 1.67 1.27 2jrpA3 ARG 14 HG3 -0.02 0.07 -0.04 -0.04 1.67 1.64 2jrpA3 ARG 14 HD2 -0.31 0.05 -0.02 -0.04 3.22 2.90 2jrpA3 ARG 14 HD3 0.01 0.03 0.01 -0.04 3.22 3.22 2jrpA3 ASN 15 H 0.05 0.73 0.44 -0.55 8.53 9.20 2jrpA3 ASN 15 HA -0.00 0.19 0.83 -0.75 4.76 5.02 2jrpA3 ASN 15 HB2 0.04 0.08 0.11 -0.04 2.88 3.06 2jrpA3 ASN 15 HB3 0.00 -0.06 0.21 -0.04 2.79 2.90 2jrpA3 ASN 15 HD21 -0.04 0.01 -0.03 -0.04 7.03 6.92 2jrpA3 ASN 15 HD22 -0.03 -0.03 0.01 -0.04 7.74 7.65 2jrpA3 GLY 16 H -0.02 0.10 -0.33 -0.55 8.43 7.63 2jrpA3 GLY 16 HA2 -0.09 0.06 0.29 -0.51 4.01 3.75 2jrpA3 GLY 16 HA3 -0.04 0.13 0.68 -0.51 4.01 4.27 2jrpA3 ASP 17 H -0.00 0.35 0.09 -0.55 8.40 8.28 2jrpA3 ASP 17 HA 0.03 0.19 0.47 -0.75 4.63 4.57 2jrpA3 ASP 17 HB2 0.00 -0.11 0.23 -0.04 2.71 2.79 2jrpA3 ASP 17 HB3 0.02 0.03 0.08 -0.04 2.70 2.79 2jrpA3 THR 18 H 0.04 0.09 -0.40 -0.55 8.28 7.47 2jrpA3 THR 18 HA 0.10 0.24 0.77 -0.75 4.39 4.75 2jrpA3 THR 18 HB 0.07 0.07 -0.33 -0.04 4.32 4.09 2jrpA3 THR 18 HG23 0.07 -0.01 -0.20 -0.04 1.22 1.04 2jrpA3 ALA 19 H 0.18 0.70 0.14 -0.55 8.40 8.88 2jrpA3 ALA 19 HA 0.12 0.18 0.89 -0.75 4.34 4.77 2jrpA3 ALA 19 HB3 0.13 -0.00 -0.10 -0.04 1.41 1.40 2jrpA3 HIS 20 H 0.20 0.72 0.14 -0.55 8.41 8.92 2jrpA3 HIS 20 HA 0.11 0.13 0.68 -0.75 4.63 4.79 2jrpA3 HIS 20 HB2 0.05 -0.06 -0.06 -0.04 3.26 3.15 2jrpA3 HIS 20 HB3 0.05 -0.01 0.09 -0.04 3.20 3.29 2jrpA3 HIS 20 HD2 0.04 -0.08 -0.29 -0.04 6.97 6.60 2jrpA3 HIS 20 HE1 0.01 -0.01 -0.08 -0.04 7.75 7.63 2jrpA3 CYS 21 H -0.11 0.50 0.23 -0.55 8.50 8.56 2jrpA3 CYS 21 HA 0.08 -0.01 0.69 -0.75 4.58 4.59 2jrpA3 CYS 21 HB2 0.28 -0.01 0.11 -0.04 2.97 3.32 2jrpA3 CYS 21 HB3 0.01 0.32 0.07 -0.04 2.97 3.33 2jrpA3 GLU 22 H 0.08 0.13 0.19 -0.55 8.60 8.46 2jrpA3 GLU 22 HA 0.08 0.17 0.69 -0.75 4.29 4.48 2jrpA3 GLU 22 HB2 0.09 0.01 -0.04 -0.04 2.09 2.11 2jrpA3 GLU 22 HB3 0.10 0.03 0.06 -0.04 1.99 2.14 2jrpA3 GLU 22 HG2 0.14 0.00 0.03 -0.04 2.34 2.47 2jrpA3 GLU 22 HG3 0.11 0.02 0.13 -0.04 2.34 2.56 2jrpA3 THR 23 H 0.07 0.01 0.02 -0.55 8.28 7.83 2jrpA3 THR 23 HA 0.01 0.12 0.69 -0.75 4.39 4.46 2jrpA3 THR 23 HB 0.00 0.07 0.11 -0.04 4.32 4.46 2jrpA3 THR 23 HG23 -0.06 0.01 -0.01 -0.04 1.22 1.12 2jrpA3 CYS 24 H 0.00 0.23 -0.12 -0.55 8.50 8.06 2jrpA3 CYS 24 HA -0.01 -0.03 0.34 -0.75 4.58 4.13 2jrpA3 CYS 24 HB2 -0.01 -0.03 0.07 -0.04 2.97 2.95 2jrpA3 CYS 24 HB3 0.01 0.07 0.15 -0.04 2.97 3.16 2jrpA3 ALA 25 H -0.03 0.13 0.02 -0.55 8.40 7.98 2jrpA3 ALA 25 HA -0.20 0.27 0.40 -0.75 4.34 4.06 2jrpA3 ALA 25 HB3 0.02 0.00 0.13 -0.04 1.41 1.52 2jrpA3 LYS 26 H -0.14 0.49 -0.95 -0.55 8.42 7.26 2jrpA3 LYS 26 HA -0.18 0.10 0.63 -0.75 4.32 4.11 2jrpA3 LYS 26 HB2 -0.13 -0.04 -0.07 -0.04 1.87 1.58 2jrpA3 LYS 26 HB3 -0.17 0.02 0.02 -0.04 1.79 1.62 2jrpA3 LYS 26 HG2 -1.00 0.04 -0.29 -0.04 1.46 0.17 2jrpA3 LYS 26 HG3 -0.31 0.01 -0.02 -0.04 1.46 1.11 2jrpA3 LYS 26 HD2 -0.09 -0.01 -0.04 -0.04 1.69 1.51 2jrpA3 LYS 26 HD3 -0.04 -0.03 -0.06 -0.04 1.68 1.50 2jrpA3 LYS 26 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 2jrpA3 LYS 26 HE3 -0.37 -0.01 -0.07 -0.04 2.99 2.50 2jrpA3 ASP 27 H -0.20 0.18 0.18 -0.55 8.40 8.01 2jrpA3 ASP 27 HA -0.04 0.23 0.87 -0.75 4.63 4.94 2jrpA3 ASP 27 HB2 -0.01 0.02 0.09 -0.04 2.71 2.77 2jrpA3 ASP 27 HB3 0.05 -0.04 -0.14 -0.04 2.70 2.53 2jrpA3 PHE 28 H 0.20 0.63 0.19 -0.55 8.34 8.81 2jrpA3 PHE 28 HA 0.04 0.15 0.92 -0.75 4.62 4.97 2jrpA3 PHE 28 HB2 0.04 -0.03 0.18 -0.04 3.15 3.30 2jrpA3 PHE 28 HB3 0.04 0.01 -0.02 -0.04 3.06 3.04 2jrpA3 PHE 28 HD2 0.02 0.12 -0.02 -0.04 7.28 7.36 2jrpA3 PHE 28 HE2 0.01 0.00 -0.04 -0.04 7.38 7.30 2jrpA3 PHE 28 HZ 0.01 -0.05 -0.04 -0.04 7.32 7.20 2jrpA3 SER 29 H 0.09 0.18 0.05 -0.55 8.46 8.24 2jrpA3 SER 29 HA 0.10 0.13 0.60 -0.75 4.49 4.58 2jrpA3 SER 29 HB2 0.08 0.00 0.05 -0.04 3.95 4.05 2jrpA3 SER 29 HB3 0.09 0.11 0.05 -0.04 3.93 4.13 2jrpA3 LEU 30 H 0.10 0.59 0.29 -0.55 8.37 8.81 2jrpA3 LEU 30 HA 0.11 0.23 0.85 -0.75 4.35 4.79 2jrpA3 LEU 30 HB2 0.07 0.19 -0.02 -0.04 1.64 1.84 2jrpA3 LEU 30 HB3 0.12 -0.03 -0.16 -0.04 1.64 1.53 2jrpA3 LEU 30 HG 0.11 -0.01 -0.23 -0.04 1.64 1.47 2jrpA3 LEU 30 HD13 0.05 -0.01 -0.23 -0.04 0.93 0.70 2jrpA3 LEU 30 HD23 0.12 -0.00 -0.34 -0.04 0.89 0.63 2jrpA3 GLN 31 H 0.07 0.62 0.28 -0.55 8.47 8.90 2jrpA3 GLN 31 HA 0.11 0.17 1.02 -0.75 4.36 4.90 2jrpA3 GLN 31 HB2 -0.10 -0.00 0.07 -0.04 2.15 2.07 2jrpA3 GLN 31 HB3 -0.46 -0.00 -0.03 -0.04 2.02 1.48 2jrpA3 GLN 31 HG2 0.04 0.05 -0.14 -0.04 2.40 2.31 2jrpA3 GLN 31 HG3 0.01 0.04 -0.27 -0.04 2.39 2.14 2jrpA3 GLN 31 HE21 -0.10 -0.06 -0.04 -0.04 6.97 6.73 2jrpA3 GLN 31 HE22 -0.13 0.01 -0.05 -0.04 7.69 7.48 2jrpA3 ALA 32 H 0.23 0.13 0.14 -0.55 8.40 8.35 2jrpA3 ALA 32 HA 0.21 0.06 0.56 -0.75 4.34 4.41 2jrpA3 ALA 32 HB3 0.26 -0.02 0.10 -0.04 1.41 1.71 2jrpA3 LEU 33 H 0.02 0.51 -0.05 -0.55 8.37 8.31 2jrpA3 LEU 33 HA -0.06 0.11 0.85 -0.75 4.35 4.49 2jrpA3 LEU 33 HB2 -0.05 0.19 0.13 -0.04 1.64 1.86 2jrpA3 LEU 33 HB3 -0.06 0.19 0.11 -0.04 1.64 1.84 2jrpA3 LEU 33 HG -0.07 0.00 -0.06 -0.04 1.64 1.47 2jrpA3 LEU 33 HD13 -0.11 -0.00 -0.32 -0.04 0.93 0.45 2jrpA3 LEU 33 HD23 -0.12 -0.05 -0.42 -0.04 0.89 0.26 2jrpA3 CYS 34 H -0.07 0.48 0.24 -0.55 8.50 8.61 2jrpA3 CYS 34 HA -0.07 0.16 0.89 -0.75 4.58 4.80 2jrpA3 CYS 34 HB2 -0.11 -0.02 0.20 -0.04 2.97 3.00 2jrpA3 CYS 34 HB3 -0.08 -0.08 0.15 -0.04 2.97 2.91 2jrpA3 PRO 35 HA -0.02 0.14 0.44 -0.51 4.44 4.49 2jrpA3 PRO 35 HB2 0.01 -0.01 0.01 -0.04 2.28 2.26 2jrpA3 PRO 35 HB3 -0.01 0.07 0.09 -0.04 2.02 2.13 2jrpA3 PRO 35 HG2 0.02 0.02 0.11 -0.04 2.03 2.13 2jrpA3 PRO 35 HG3 -0.02 0.16 0.11 -0.04 2.03 2.25 2jrpA3 PRO 35 HD2 0.03 0.02 0.23 -0.04 3.68 3.92 2jrpA3 PRO 35 HD3 -0.03 0.19 0.28 -0.04 3.65 4.05 2jrpA3 ASP 36 H 0.04 0.03 -0.14 -0.55 8.40 7.78 2jrpA3 ASP 36 HA 0.01 0.22 0.73 -0.75 4.63 4.83 2jrpA3 ASP 36 HB2 0.02 0.03 0.07 -0.04 2.71 2.79 2jrpA3 ASP 36 HB3 0.04 -0.02 0.03 -0.04 2.70 2.72 2jrpA3 CYS 37 H -0.00 -0.10 -0.26 -0.55 8.50 7.59 2jrpA3 CYS 37 HA 0.00 0.15 0.80 -0.75 4.58 4.77 2jrpA3 CYS 37 HB2 -0.08 -0.12 0.21 -0.04 2.97 2.94 2jrpA3 CYS 37 HB3 -0.03 0.12 0.05 -0.04 2.97 3.07 2jrpA3 ARG 38 H -0.01 0.26 0.10 -0.55 8.46 8.25 2jrpA3 ARG 38 HA -0.04 0.20 0.71 -0.75 4.34 4.46 2jrpA3 ARG 38 HB2 -0.02 -0.03 0.03 -0.04 1.90 1.85 2jrpA3 ARG 38 HB3 -0.03 -0.01 0.10 -0.04 1.80 1.83 2jrpA3 ARG 38 HG2 -0.02 0.04 -0.15 -0.04 1.67 1.50 2jrpA3 ARG 38 HG3 -0.02 -0.03 -0.01 -0.04 1.67 1.57 2jrpA3 ARG 38 HD2 -0.03 -0.04 -0.00 -0.04 3.22 3.11 2jrpA3 ARG 38 HD3 -0.03 0.12 -0.12 -0.04 3.22 3.14 2jrpA3 GLN 39 H -0.02 -0.08 -0.23 -0.55 8.47 7.60 2jrpA3 GLN 39 HA -0.03 0.17 0.68 -0.75 4.36 4.43 2jrpA3 GLN 39 HB2 -0.01 -0.05 0.00 -0.04 2.15 2.05 2jrpA3 GLN 39 HB3 -0.01 0.09 -0.01 -0.04 2.02 2.06 2jrpA3 GLN 39 HG2 -0.01 0.04 -0.01 -0.04 2.40 2.38 2jrpA3 GLN 39 HG3 -0.01 -0.10 -0.02 -0.04 2.39 2.22 2jrpA3 GLN 39 HE21 0.00 0.00 0.00 -0.04 6.97 6.93 2jrpA3 GLN 39 HE22 -0.00 -0.01 0.00 -0.04 7.69 7.64 2jrpA3 PRO 40 HA -0.15 0.02 0.35 -0.51 4.44 4.15 2jrpA3 PRO 40 HB2 0.04 0.02 0.09 -0.04 2.28 2.39 2jrpA3 PRO 40 HB3 -0.03 0.02 0.06 -0.04 2.02 2.02 2jrpA3 PRO 40 HG2 -0.02 -0.01 0.08 -0.04 2.03 2.05 2jrpA3 PRO 40 HG3 -0.08 0.05 0.07 -0.04 2.03 2.03 2jrpA3 PRO 40 HD2 -0.02 0.05 0.18 -0.04 3.68 3.86 2jrpA3 PRO 40 HD3 -0.04 0.21 0.23 -0.04 3.65 4.00 2jrpA3 LEU 41 H 0.01 0.16 0.14 -0.55 8.37 8.14 2jrpA3 LEU 41 HA 0.03 0.12 0.33 -0.75 4.35 4.08 2jrpA3 LEU 41 HB2 0.18 -0.07 -0.25 -0.04 1.64 1.46 2jrpA3 LEU 41 HB3 -0.00 -0.26 0.02 -0.04 1.64 1.36 2jrpA3 LEU 41 HG 0.00 0.27 0.13 -0.04 1.64 2.00 2jrpA3 LEU 41 HD13 -0.04 -0.00 -0.33 -0.04 0.93 0.52 2jrpA3 LEU 41 HD23 -0.09 0.02 -0.00 -0.04 0.89 0.78 2jrpA3 GLN 42 H 0.06 -0.02 -0.16 -0.55 8.47 7.80 2jrpA3 GLN 42 HA 0.06 0.14 0.41 -0.75 4.36 4.21 2jrpA3 GLN 42 HB2 0.04 -0.05 0.14 -0.04 2.15 2.25 2jrpA3 GLN 42 HB3 0.08 0.22 0.11 -0.04 2.02 2.38 2jrpA3 GLN 42 HG2 0.04 -0.06 0.03 -0.04 2.40 2.37 2jrpA3 GLN 42 HG3 0.03 0.12 -0.26 -0.04 2.39 2.25 2jrpA3 GLN 42 HE21 0.03 -0.07 0.02 -0.04 6.97 6.91 2jrpA3 GLN 42 HE22 0.02 0.03 0.01 -0.04 7.69 7.71 2jrpA3 VAL 43 H 0.01 0.13 0.14 -0.55 8.24 7.97 2jrpA3 VAL 43 HA -0.25 0.10 0.41 -0.75 4.13 3.63 2jrpA3 VAL 43 HB -0.05 -0.04 0.17 -0.04 2.12 2.17 2jrpA3 VAL 43 HG13 -0.16 -0.01 -0.16 -0.04 0.97 0.59 2jrpA3 VAL 43 HG23 -0.05 0.01 -0.01 -0.04 0.95 0.87 2jrpA3 LEU 44 H -0.11 0.78 0.45 -0.55 8.37 8.95 2jrpA3 LEU 44 HA -0.04 0.14 0.94 -0.75 4.35 4.64 2jrpA3 LEU 44 HB2 -0.03 0.07 0.11 -0.04 1.64 1.74 2jrpA3 LEU 44 HB3 -0.05 -0.04 0.07 -0.04 1.64 1.58 2jrpA3 LEU 44 HG 0.09 0.12 -0.03 -0.04 1.64 1.79 2jrpA3 LEU 44 HD13 0.07 -0.01 0.02 -0.04 0.93 0.96 2jrpA3 LEU 44 HD23 0.03 0.01 -0.12 -0.04 0.89 0.77 2jrpA3 LYS 45 H -0.05 0.16 0.14 -0.55 8.42 8.12 2jrpA3 LYS 45 HA -0.07 0.27 0.90 -0.75 4.32 4.66 2jrpA3 LYS 45 HB2 -0.04 -0.03 0.11 -0.04 1.87 1.87 2jrpA3 LYS 45 HB3 -0.04 0.06 -0.13 -0.04 1.79 1.64 2jrpA3 LYS 45 HG2 -0.05 0.05 -0.22 -0.04 1.46 1.20 2jrpA3 LYS 45 HG3 -0.05 -0.02 -0.18 -0.04 1.46 1.17 2jrpA3 LYS 45 HD2 -0.03 -0.02 -0.02 -0.04 1.69 1.57 2jrpA3 LYS 45 HD3 -0.03 0.04 -0.07 -0.04 1.68 1.57 2jrpA3 LYS 45 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.88 2jrpA3 LYS 45 HE3 -0.03 0.01 -0.09 -0.04 2.99 2.84 2jrpA3 ALA 46 H -0.06 0.72 0.15 -0.55 8.40 8.66 2jrpA3 ALA 46 HA -0.05 0.16 0.91 -0.75 4.34 4.61 2jrpA3 ALA 46 HB3 -0.06 0.00 0.05 -0.04 1.41 1.36 2jrpA3 CYS 47 H -0.04 0.23 -0.04 -0.55 8.50 8.11 2jrpA3 CYS 47 HA -0.03 0.06 0.37 -0.75 4.58 4.23 2jrpA3 CYS 47 HB2 -0.03 0.05 0.36 -0.04 2.97 3.31 2jrpA3 CYS 47 HB3 -0.02 0.04 0.12 -0.04 2.97 3.07 2jrpA3 GLY 48 H -0.03 0.24 0.37 -0.55 8.43 8.47 2jrpA3 GLY 48 HA2 -0.02 0.20 0.73 -0.51 4.01 4.40 2jrpA3 GLY 48 HA3 -0.02 0.00 0.32 -0.51 4.01 3.80 2jrpA3 ALA 49 H -0.03 0.49 0.18 -0.55 8.40 8.49 2jrpA3 ALA 49 HA -0.02 0.14 0.83 -0.75 4.34 4.54 2jrpA3 ALA 49 HB3 -0.03 0.02 0.14 -0.04 1.41 1.50 2jrpA3 VAL 50 H -0.03 0.15 0.18 -0.55 8.24 7.99 2jrpA3 VAL 50 HA -0.14 0.20 0.76 -0.75 4.13 4.20 2jrpA3 VAL 50 HB -0.07 0.02 0.20 -0.04 2.12 2.23 2jrpA3 VAL 50 HG13 -0.54 -0.01 -0.16 -0.04 0.97 0.22 2jrpA3 VAL 50 HG23 -0.06 0.01 -0.03 -0.04 0.95 0.83 2jrpA3 ASP 51 H -0.15 0.79 0.31 -0.55 8.40 8.81 2jrpA3 ASP 51 HA -0.02 0.14 0.85 -0.75 4.63 4.84 2jrpA3 ASP 51 HB2 -0.06 -0.02 -0.12 -0.04 2.71 2.46 2jrpA3 ASP 51 HB3 -0.07 -0.03 -0.03 -0.04 2.70 2.53 2jrpA3 TYR 52 H 0.22 0.16 0.13 -0.55 8.29 8.25 2jrpA3 TYR 52 HA 0.06 0.29 0.63 -0.75 4.56 4.79 2jrpA3 TYR 52 HB2 0.05 0.02 0.27 -0.04 3.06 3.37 2jrpA3 TYR 52 HB3 0.03 -0.10 -0.01 -0.04 2.98 2.85 2jrpA3 TYR 52 HD2 0.03 0.03 -0.05 -0.04 7.15 7.12 2jrpA3 TYR 52 HE2 0.01 0.09 -0.00 -0.04 6.85 6.91 2jrpA3 PHE 53 H 0.18 0.80 0.13 -0.55 8.34 8.89 2jrpA3 PHE 53 HA 0.02 0.08 0.67 -0.75 4.62 4.63 2jrpA3 PHE 53 HB2 0.02 0.03 -0.42 -0.04 3.15 2.74 2jrpA3 PHE 53 HB3 0.00 0.01 0.09 -0.04 3.06 3.13 2jrpA3 PHE 53 HD2 0.02 0.03 -0.05 -0.04 7.28 7.24 2jrpA3 PHE 53 HE2 0.03 0.23 0.06 -0.04 7.38 7.65 2jrpA3 PHE 53 HZ 0.03 0.00 0.00 -0.04 7.32 7.32 2jrpA3 CYS 54 H -0.22 0.22 -0.02 -0.55 8.50 7.94 2jrpA3 CYS 54 HA 0.01 0.01 0.53 -0.75 4.58 4.38 2jrpA3 CYS 54 HB2 -0.01 0.25 -0.03 -0.04 2.97 3.14 2jrpA3 CYS 54 HB3 -0.03 -0.05 0.12 -0.04 2.97 2.97 2jrpA3 GLN 55 H 0.07 0.40 0.39 -0.55 8.47 8.79 2jrpA3 GLN 55 HA 0.04 0.47 0.71 -0.75 4.36 4.83 2jrpA3 GLN 55 HB2 0.08 -0.04 0.11 -0.04 2.15 2.26 2jrpA3 GLN 55 HB3 0.09 -0.02 0.12 -0.04 2.02 2.16 2jrpA3 GLN 55 HG2 0.31 0.10 0.07 -0.04 2.40 2.84 2jrpA3 GLN 55 HG3 0.16 -0.02 0.07 -0.04 2.39 2.56 2jrpA3 GLN 55 HE21 0.22 -0.03 -0.01 -0.04 6.97 7.11 2jrpA3 GLN 55 HE22 0.16 -0.00 0.01 -0.04 7.69 7.82 2jrpA3 ASN 56 H 0.03 0.05 -0.16 -0.55 8.53 7.92 2jrpA3 ASN 56 HA 0.03 0.17 0.89 -0.75 4.76 5.09 2jrpA3 ASN 56 HB2 0.03 0.04 0.00 -0.04 2.88 2.91 2jrpA3 ASN 56 HB3 0.03 -0.02 0.10 -0.04 2.79 2.85 2jrpA3 ASN 56 HD21 0.02 0.01 0.01 -0.04 7.03 7.03 2jrpA3 ASN 56 HD22 0.01 0.02 -0.03 -0.04 7.74 7.70 2jrpA3 GLY 57 H 0.02 0.20 0.06 -0.55 8.43 8.17 2jrpA3 GLY 57 HA2 0.02 0.04 0.27 -0.51 4.01 3.83 2jrpA3 GLY 57 HA3 0.03 0.15 0.49 -0.51 4.01 4.17 2jrpA3 HIS 58 H 0.05 0.03 -0.42 -0.55 8.41 7.53 2jrpA3 HIS 58 HA -0.04 0.07 0.44 -0.75 4.63 4.35 2jrpA3 HIS 58 HB2 -0.05 0.17 -0.23 -0.04 3.26 3.11 2jrpA3 HIS 58 HB3 -0.08 0.14 -0.10 -0.04 3.20 3.11 2jrpA3 HIS 58 HD2 -0.15 -0.08 -0.46 -0.04 6.97 6.23 2jrpA3 HIS 58 HE1 -0.05 -0.08 -0.00 -0.04 7.75 7.57 2jrpA3 GLY 59 H 0.10 0.75 0.01 -0.55 8.43 8.74 2jrpA3 GLY 59 HA2 0.03 0.08 0.38 -0.51 4.01 3.98 2jrpA3 GLY 59 HA3 0.01 0.15 0.92 -0.51 4.01 4.58 2jrpA3 LEU 60 H 0.05 0.30 0.04 -0.55 8.37 8.21 2jrpA3 LEU 60 HA -0.82 0.09 0.58 -0.75 4.35 3.45 2jrpA3 LEU 60 HB2 0.37 0.00 -0.06 -0.04 1.64 1.91 2jrpA3 LEU 60 HB3 0.23 0.11 -0.19 -0.04 1.64 1.75 2jrpA3 LEU 60 HG 0.05 -0.05 -0.05 -0.04 1.64 1.55 2jrpA3 LEU 60 HD13 0.09 -0.00 -0.19 -0.04 0.93 0.79 2jrpA3 LEU 60 HD23 0.11 0.01 -0.09 -0.04 0.89 0.88 2jrpA3 ILE 61 H -0.54 0.22 0.07 -0.55 8.25 7.45 2jrpA3 ILE 61 HA 0.05 0.18 0.88 -0.75 4.18 4.53 2jrpA3 ILE 61 HB -0.01 0.01 -0.10 -0.04 1.89 1.75 2jrpA3 ILE 61 HG12 -0.24 0.02 -0.11 -0.04 1.49 1.12 2jrpA3 ILE 61 HG13 -0.06 0.10 -0.44 -0.04 1.21 0.77 2jrpA3 ILE 61 HG23 0.03 0.05 -0.10 -0.04 0.93 0.87 2jrpA3 ILE 61 HD13 -0.63 -0.02 -0.18 -0.04 0.88 0.01 2jrpA3 SER 62 H 0.09 0.18 0.08 -0.55 8.46 8.27 2jrpA3 SER 62 HA 0.13 0.09 0.59 -0.75 4.49 4.55 2jrpA3 SER 62 HB2 0.07 0.09 0.12 -0.04 3.95 4.19 2jrpA3 SER 62 HB3 0.07 0.02 0.15 -0.04 3.93 4.12 2jrpA3 LYS 63 H 0.12 0.19 0.20 -0.55 8.42 8.39 2jrpA3 LYS 63 HA 0.21 0.12 0.22 -0.75 4.32 4.11 2jrpA3 LYS 63 HB2 0.07 -0.03 0.12 -0.04 1.87 1.99 2jrpA3 LYS 63 HB3 0.07 0.05 0.09 -0.04 1.79 1.96 2jrpA3 LYS 63 HG2 0.11 0.04 0.08 -0.04 1.46 1.65 2jrpA3 LYS 63 HG3 -0.00 0.01 0.03 -0.04 1.46 1.45 2jrpA3 LYS 63 HD2 0.06 0.01 0.02 -0.04 1.69 1.73 2jrpA3 LYS 63 HD3 0.22 -0.01 -0.01 -0.04 1.68 1.84 2jrpA3 LYS 63 HE2 0.24 0.05 -0.08 -0.04 2.99 3.17 2jrpA3 LYS 63 HE3 0.33 0.01 -0.04 -0.04 2.99 3.26 2jrpA3 LYS 64 H 0.11 -0.04 -0.58 -0.55 8.42 7.36 2jrpA3 LYS 64 HA 0.16 0.20 0.70 -0.75 4.32 4.63 2jrpA3 LYS 64 HB2 0.07 -0.03 0.04 -0.04 1.87 1.90 2jrpA3 LYS 64 HB3 0.06 -0.03 -0.02 -0.04 1.79 1.76 2jrpA3 LYS 64 HG2 0.04 0.05 0.01 -0.04 1.46 1.53 2jrpA3 LYS 64 HG3 0.06 0.02 0.08 -0.04 1.46 1.58 2jrpA3 LYS 64 HD2 0.03 -0.01 -0.04 -0.04 1.69 1.63 2jrpA3 LYS 64 HD3 0.03 0.03 -0.00 -0.04 1.68 1.69 2jrpA3 LYS 64 HE2 0.04 -0.05 -0.01 -0.04 2.99 2.93 2jrpA3 LYS 64 HE3 0.03 0.00 -0.01 -0.04 2.99 2.97 2jrpA3 ARG 65 H 0.09 0.39 -0.19 -0.55 8.46 8.20 2jrpA3 ARG 65 HA -0.01 0.24 0.75 -0.75 4.34 4.57 2jrpA3 ARG 65 HB2 0.04 -0.04 0.08 -0.04 1.90 1.94 2jrpA3 ARG 65 HB3 0.01 0.00 0.16 -0.04 1.80 1.93 2jrpA3 ARG 65 HG2 0.01 0.10 -0.09 -0.04 1.67 1.64 2jrpA3 ARG 65 HG3 0.03 -0.13 -0.16 -0.04 1.67 1.37 2jrpA3 ARG 65 HD2 0.02 0.01 -0.02 -0.04 3.22 3.19 2jrpA3 ARG 65 HD3 0.03 -0.07 0.02 -0.04 3.22 3.16 2jrpA3 VAL 66 H 0.13 0.07 -0.38 -0.55 8.24 7.51 2jrpA3 VAL 66 HA 0.02 0.06 0.60 -0.75 4.13 4.06 2jrpA3 VAL 66 HB 0.50 0.07 0.03 -0.04 2.12 2.68 2jrpA3 VAL 66 HG13 0.23 -0.00 -0.20 -0.04 0.97 0.96 2jrpA3 VAL 66 HG23 0.19 0.02 -0.19 -0.04 0.95 0.93 2jrpA3 ASN 67 H -0.05 0.47 0.20 -0.55 8.53 8.61 2jrpA3 ASN 67 HA -0.28 0.16 0.57 -0.75 4.76 4.47 2jrpA3 ASN 67 HB2 -0.09 -0.03 -0.09 -0.04 2.88 2.64 2jrpA3 ASN 67 HB3 -0.07 0.01 -0.08 -0.04 2.79 2.60 2jrpA3 ASN 67 HD21 -0.06 -0.05 0.02 -0.04 7.03 6.90 2jrpA3 ASN 67 HD22 -0.06 -0.02 -0.09 -0.04 7.74 7.53 2jrpA3 PHE 68 H -0.76 0.47 -0.27 -0.55 8.34 7.23 2jrpA3 PHE 68 HA -0.00 0.31 0.97 -0.75 4.62 5.14 2jrpA3 PHE 68 HB2 0.03 0.00 -0.19 -0.04 3.15 2.95 2jrpA3 PHE 68 HB3 0.05 -0.10 -0.10 -0.04 3.06 2.86 2jrpA3 PHE 68 HD2 0.03 -0.08 -0.07 -0.04 7.28 7.12 2jrpA3 PHE 68 HE2 0.02 0.07 0.06 -0.04 7.38 7.49 2jrpA3 PHE 68 HZ 0.02 -0.02 0.06 -0.04 7.32 7.33 2jrpA3 VAL 69 H 0.07 0.54 0.29 -0.55 8.24 8.60 2jrpA3 VAL 69 HA 0.04 0.20 0.87 -0.75 4.13 4.49 2jrpA3 VAL 69 HB -0.00 -0.07 0.09 -0.04 2.12 2.09 2jrpA3 VAL 69 HG13 -0.05 0.01 -0.25 -0.04 0.97 0.64 2jrpA3 VAL 69 HG23 -0.01 0.03 -0.11 -0.04 0.95 0.81 2jrpA3 ILE 70 H 0.02 0.16 0.11 -0.55 8.25 8.00 2jrpA3 ILE 70 HA 0.10 0.20 0.56 -0.75 4.18 4.29 2jrpA3 ILE 70 HB 0.02 0.01 0.19 -0.04 1.89 2.07 2jrpA3 ILE 70 HG12 0.03 0.02 -0.11 -0.04 1.49 1.39 2jrpA3 ILE 70 HG13 -0.02 -0.01 -0.01 -0.04 1.21 1.13 2jrpA3 ILE 70 HG23 0.26 -0.03 -0.12 -0.04 0.93 1.00 2jrpA3 ILE 70 HD13 -0.39 0.00 -0.04 -0.04 0.88 0.41 2jrpA3 SER 71 H 0.08 0.79 0.22 -0.55 8.46 9.00 2jrpA3 SER 71 HA 0.05 0.08 0.71 -0.75 4.49 4.58 2jrpA3 SER 71 HB2 -0.00 0.06 -0.19 -0.04 3.95 3.78 2jrpA3 SER 71 HB3 -0.00 0.01 0.08 -0.04 3.93 3.98 2jrpA3 ASP 72 H 0.10 0.17 0.02 -0.55 8.40 8.14 2jrpA3 ASP 72 HA 0.08 0.16 0.73 -0.75 4.63 4.84 2jrpA3 ASP 72 HB2 0.04 0.07 0.21 -0.04 2.71 2.98 2jrpA3 ASP 72 HB3 0.10 -0.14 0.19 -0.04 2.70 2.82 2jrpA3 GLN 73 H 0.07 0.05 -0.14 -0.55 8.47 7.91 2jrpA3 GLN 73 HA 0.28 0.23 1.00 -0.75 4.36 5.11 2jrpA3 GLN 73 HB2 0.08 -0.05 0.15 -0.04 2.15 2.30 2jrpA3 GLN 73 HB3 0.12 0.09 0.05 -0.04 2.02 2.24 2jrpA3 GLN 73 HG2 0.08 -0.11 -0.26 -0.04 2.40 2.06 2jrpA3 GLN 73 HG3 0.07 -0.00 -0.03 -0.04 2.39 2.39 2jrpA3 GLN 73 HE21 0.03 -0.06 -0.07 -0.04 6.97 6.83 2jrpA3 GLN 73 HE22 0.01 -0.00 0.01 -0.04 7.69 7.67 2jrpA3 LEU 74 H -0.17 0.18 -0.08 -0.55 8.37 7.74 2jrpA3 LEU 74 HA -0.04 0.22 0.79 -0.75 4.35 4.57 2jrpA3 LEU 74 HB2 -0.34 0.01 0.04 -0.04 1.64 1.31 2jrpA3 LEU 74 HB3 -0.12 -0.19 0.20 -0.04 1.64 1.49 2jrpA3 LEU 74 HG -0.10 0.07 -0.14 -0.04 1.64 1.43 2jrpA3 LEU 74 HD13 -0.08 0.01 -0.01 -0.04 0.93 0.82 2jrpA3 LEU 74 HD23 -0.05 0.03 -0.04 -0.04 0.89 0.79 2jrpA3 GLU 75 H -0.07 0.15 0.14 -0.55 8.60 8.27 2jrpA3 GLU 75 HA -0.14 0.17 0.44 -0.75 4.29 4.01 2jrpA3 GLU 75 HB2 -0.05 -0.10 0.10 -0.04 2.09 2.01 2jrpA3 GLU 75 HB3 -0.12 0.02 0.10 -0.04 1.99 1.95 2jrpA3 GLU 75 HG2 -0.04 0.07 0.06 -0.04 2.34 2.39 2jrpA3 GLU 75 HG3 -0.04 -0.02 0.13 -0.04 2.34 2.37 2jrpA3 HIS 76 H -0.12 0.02 -0.19 -0.55 8.41 7.58 2jrpA3 HIS 76 HA 0.05 0.02 0.20 -0.75 4.63 4.14 2jrpA3 HIS 76 HB2 -0.00 0.27 -0.30 -0.04 3.26 3.20 2jrpA3 HIS 76 HB3 0.12 0.02 0.08 -0.04 3.20 3.37 2jrpA3 HIS 76 HD2 0.07 0.00 0.02 -0.04 6.97 7.01 2jrpA3 HIS 76 HE1 0.04 0.07 0.19 -0.04 7.75 8.00 2jrpA3 HIS 77 H 0.04 -0.11 -0.60 -0.55 8.41 7.19 2jrpA3 HIS 77 HA 0.02 -0.03 0.22 -0.75 4.63 4.09 2jrpA3 HIS 77 HB2 0.04 -0.06 -0.05 -0.04 3.26 3.15 2jrpA3 HIS 77 HB3 0.10 0.18 0.10 -0.04 3.20 3.54 2jrpA3 HIS 77 HD2 0.04 -0.02 -0.05 -0.04 6.97 6.89 2jrpA3 HIS 77 HE1 0.04 -0.00 -0.04 -0.04 7.75 7.70 2jrpA3 HIS 78 H -0.07 0.06 -0.08 -0.55 8.41 7.77 2jrpA3 HIS 78 HA 0.01 0.11 0.34 -0.75 4.63 4.34 2jrpA3 HIS 78 HB2 0.01 -0.07 0.16 -0.04 3.26 3.33 2jrpA3 HIS 78 HB3 0.06 -0.01 0.01 -0.04 3.20 3.22 2jrpA3 HIS 78 HD2 0.04 0.01 -0.10 -0.04 6.97 6.88 2jrpA3 HIS 78 HE1 0.04 -0.05 0.01 -0.04 7.75 7.72 2jrpA3 HIS 79 H 0.05 0.33 0.32 -0.55 8.41 8.56 2jrpA3 HIS 79 HA -0.07 0.06 0.75 -0.75 4.63 4.62 2jrpA3 HIS 79 HB2 0.05 -0.02 -0.05 -0.04 3.26 3.20 2jrpA3 HIS 79 HB3 -0.14 0.03 0.01 -0.04 3.20 3.06 2jrpA3 HIS 79 HD2 0.12 0.27 0.21 -0.04 6.97 7.52 2jrpA3 HIS 79 HE1 0.03 -0.03 0.01 -0.04 7.75 7.72 2jrpA3 HIS 80 H 0.19 0.18 0.13 -0.55 8.41 8.37 2jrpA3 HIS 80 HA -0.07 0.13 0.86 -0.75 4.63 4.80 2jrpA3 HIS 80 HB2 0.06 -0.01 0.16 -0.04 3.26 3.44 2jrpA3 HIS 80 HB3 0.13 -0.00 0.01 -0.04 3.20 3.29 2jrpA3 HIS 80 HD2 -0.06 -0.01 -0.50 -0.04 6.97 6.35 2jrpA3 HIS 80 HE1 -0.03 -0.01 -0.02 -0.04 7.75 7.65 2jrpA3 HIS 81 H -0.08 0.17 0.04 -0.55 8.41 8.00 2jrpA3 HIS 81 HA 0.05 0.04 0.17 -0.75 4.63 4.14 2jrpA3 HIS 81 HB2 0.08 0.29 0.21 -0.04 3.26 3.79 2jrpA3 HIS 81 HB3 0.06 -0.01 0.09 -0.04 3.20 3.30 2jrpA3 HIS 81 HD2 0.06 -0.05 -0.28 -0.04 6.97 6.65 2jrpA3 HIS 81 HE1 0.01 -0.00 -0.01 -0.04 7.75 7.70