============================================================================= 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 17.333 6.117 -5.122 -99.200 -91.000 HIS 10 0.900 13.374 13.436 0.916 -99.200 -91.000 HIS 20 0.900 2.639 15.343 -3.259 -99.200 -91.000 PHE 28 1.000 4.947 7.573 -6.287 -99.200 -91.000 TYR 52 0.840 -6.827 -2.082 0.983 -99.200 -91.000 PHE 53 1.000 -6.148 -6.066 11.004 -99.200 -91.000 HIS 58 0.900 -2.559 -13.948 6.409 -99.200 -91.000 PHE 68 1.000 -0.284 0.133 5.862 -99.200 -91.000 HIS 76 0.900 6.701 -6.872 -19.119 -99.200 -91.000 HIS 77 0.900 4.542 -14.100 -16.476 -99.200 -91.000 HIS 78 0.900 9.752 -9.797 -12.066 -99.200 -91.000 HIS 79 0.900 7.331 -15.795 -11.622 -99.200 -91.000 HIS 80 0.900 8.518 -19.502 -17.212 -99.200 -91.000 HIS 81 0.900 13.061 -15.882 -21.622 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jrpA13 MET 1 HA 0.04 0.02 0.18 -0.75 4.52 4.01 2jrpA13 MET 1 HB2 0.01 -0.08 0.04 -0.04 2.15 2.08 2jrpA13 MET 1 HB3 0.01 -0.02 -0.03 -0.04 2.03 1.95 2jrpA13 MET 1 HG2 0.03 0.10 0.06 -0.04 2.63 2.79 2jrpA13 MET 1 HG3 0.02 -0.01 0.04 -0.04 2.56 2.57 2jrpA13 MET 1 HE3 0.01 -0.01 0.00 -0.04 2.10 2.06 2jrpA13 GLU 2 H 0.00 0.19 0.06 -0.55 8.60 8.30 2jrpA13 GLU 2 HA -0.01 0.09 0.79 -0.75 4.29 4.40 2jrpA13 GLU 2 HB2 -0.02 0.00 0.05 -0.04 2.09 2.09 2jrpA13 GLU 2 HB3 -0.01 0.01 0.11 -0.04 1.99 2.05 2jrpA13 GLU 2 HG2 -0.04 -0.02 -0.42 -0.04 2.34 1.82 2jrpA13 GLU 2 HG3 -0.04 0.02 -0.00 -0.04 2.34 2.27 2jrpA13 ILE 3 H -0.01 0.17 0.12 -0.55 8.25 7.98 2jrpA13 ILE 3 HA -0.02 0.15 0.63 -0.75 4.18 4.18 2jrpA13 ILE 3 HB -0.01 -0.09 0.11 -0.04 1.89 1.87 2jrpA13 ILE 3 HG12 0.02 -0.01 -0.05 -0.04 1.49 1.41 2jrpA13 ILE 3 HG13 0.02 0.11 -0.08 -0.04 1.21 1.22 2jrpA13 ILE 3 HG23 -0.04 -0.01 -0.18 -0.04 0.93 0.66 2jrpA13 ILE 3 HD13 -0.01 -0.00 0.05 -0.04 0.88 0.88 2jrpA13 THR 4 H -0.03 0.26 0.13 -0.55 8.28 8.09 2jrpA13 THR 4 HA -0.04 0.08 0.50 -0.75 4.39 4.17 2jrpA13 THR 4 HB -0.00 0.02 -0.08 -0.04 4.32 4.21 2jrpA13 THR 4 HG23 0.04 0.00 -0.35 -0.04 1.22 0.87 2jrpA13 CYS 5 H -0.02 0.74 0.16 -0.55 8.50 8.83 2jrpA13 CYS 5 HA -0.15 0.14 0.52 -0.75 4.58 4.34 2jrpA13 CYS 5 HB2 0.05 0.11 0.10 -0.04 2.97 3.19 2jrpA13 CYS 5 HB3 0.02 -0.23 0.19 -0.04 2.97 2.91 2jrpA13 PRO 6 HA -0.25 0.16 0.40 -0.51 4.44 4.24 2jrpA13 PRO 6 HB2 -0.11 0.05 -0.00 -0.04 2.28 2.17 2jrpA13 PRO 6 HB3 -0.13 0.08 0.11 -0.04 2.02 2.04 2jrpA13 PRO 6 HG2 -0.11 -0.02 0.07 -0.04 2.03 1.93 2jrpA13 PRO 6 HG3 -0.21 0.08 0.08 -0.04 2.03 1.93 2jrpA13 PRO 6 HD2 -0.23 -0.02 0.24 -0.04 3.68 3.63 2jrpA13 PRO 6 HD3 -0.29 0.30 0.24 -0.04 3.65 3.86 2jrpA13 VAL 7 H -0.13 -0.02 -0.25 -0.55 8.24 7.28 2jrpA13 VAL 7 HA -0.12 0.22 0.58 -0.75 4.13 4.06 2jrpA13 VAL 7 HB -0.01 -0.13 0.10 -0.04 2.12 2.03 2jrpA13 VAL 7 HG13 -0.01 0.03 -0.10 -0.04 0.97 0.85 2jrpA13 VAL 7 HG23 0.00 0.01 -0.01 -0.04 0.95 0.91 2jrpA13 CYS 8 H -0.05 -0.05 -0.03 -0.55 8.50 7.83 2jrpA13 CYS 8 HA 0.02 0.19 0.40 -0.75 4.58 4.44 2jrpA13 CYS 8 HB2 0.06 -0.11 0.01 -0.04 2.97 2.89 2jrpA13 CYS 8 HB3 0.02 0.07 0.03 -0.04 2.97 3.05 2jrpA13 HIS 9 H -0.20 0.07 -0.49 -0.55 8.41 7.24 2jrpA13 HIS 9 HA 0.01 0.22 0.22 -0.75 4.63 4.34 2jrpA13 HIS 9 HB2 0.02 0.16 -0.10 -0.04 3.26 3.31 2jrpA13 HIS 9 HB3 0.02 -0.06 0.17 -0.04 3.20 3.29 2jrpA13 HIS 9 HD2 -0.01 -0.05 -0.05 -0.04 6.97 6.82 2jrpA13 HIS 9 HE1 -0.00 -0.04 0.00 -0.04 7.75 7.67 2jrpA13 HIS 10 H 0.10 0.01 -0.07 -0.55 8.41 7.91 2jrpA13 HIS 10 HA 0.04 0.22 0.82 -0.75 4.63 4.95 2jrpA13 HIS 10 HB2 0.03 0.18 -0.21 -0.04 3.26 3.23 2jrpA13 HIS 10 HB3 0.02 -0.17 -0.08 -0.04 3.20 2.93 2jrpA13 HIS 10 HD2 0.03 -0.15 -0.09 -0.04 6.97 6.71 2jrpA13 HIS 10 HE1 0.02 0.01 0.01 -0.04 7.75 7.74 2jrpA13 ALA 11 H -0.52 0.16 0.11 -0.55 8.40 7.60 2jrpA13 ALA 11 HA -0.11 0.12 0.39 -0.75 4.34 3.99 2jrpA13 ALA 11 HB3 -0.20 0.02 0.08 -0.04 1.41 1.27 2jrpA13 LEU 12 H -0.03 0.70 0.35 -0.55 8.37 8.84 2jrpA13 LEU 12 HA 0.08 -0.03 0.65 -0.75 4.35 4.30 2jrpA13 LEU 12 HB2 0.03 0.03 -0.05 -0.04 1.64 1.61 2jrpA13 LEU 12 HB3 0.10 -0.04 -0.27 -0.04 1.64 1.39 2jrpA13 LEU 12 HG -0.01 0.11 -0.27 -0.04 1.64 1.42 2jrpA13 LEU 12 HD13 -0.00 0.00 -0.25 -0.04 0.93 0.64 2jrpA13 LEU 12 HD23 0.10 -0.03 -0.15 -0.04 0.89 0.77 2jrpA13 GLU 13 H 0.11 0.62 0.27 -0.55 8.60 9.05 2jrpA13 GLU 13 HA 0.04 0.12 0.81 -0.75 4.29 4.50 2jrpA13 GLU 13 HB2 0.13 0.05 0.22 -0.04 2.09 2.44 2jrpA13 GLU 13 HB3 0.10 -0.06 0.13 -0.04 1.99 2.12 2jrpA13 GLU 13 HG2 0.06 0.00 0.03 -0.04 2.34 2.39 2jrpA13 GLU 13 HG3 0.06 -0.00 0.01 -0.04 2.34 2.37 2jrpA13 ARG 14 H 0.02 0.24 0.15 -0.55 8.46 8.32 2jrpA13 ARG 14 HA 0.04 0.10 0.79 -0.75 4.34 4.51 2jrpA13 ARG 14 HB2 -0.02 0.04 0.19 -0.04 1.90 2.07 2jrpA13 ARG 14 HB3 -0.03 -0.05 0.02 -0.04 1.80 1.70 2jrpA13 ARG 14 HG2 -0.03 0.05 0.00 -0.04 1.67 1.64 2jrpA13 ARG 14 HG3 0.02 -0.05 -0.12 -0.04 1.67 1.48 2jrpA13 ARG 14 HD2 -0.00 -0.05 0.01 -0.04 3.22 3.13 2jrpA13 ARG 14 HD3 0.00 0.06 0.00 -0.04 3.22 3.24 2jrpA13 ASN 15 H 0.04 0.55 0.35 -0.55 8.53 8.92 2jrpA13 ASN 15 HA 0.00 0.15 0.74 -0.75 4.76 4.89 2jrpA13 ASN 15 HB2 0.01 -0.02 0.04 -0.04 2.88 2.86 2jrpA13 ASN 15 HB3 0.02 0.04 0.10 -0.04 2.79 2.91 2jrpA13 ASN 15 HD21 -0.01 -0.01 0.03 -0.04 7.03 6.99 2jrpA13 ASN 15 HD22 -0.01 -0.02 0.05 -0.04 7.74 7.71 2jrpA13 GLY 16 H 0.01 0.03 -0.12 -0.55 8.43 7.80 2jrpA13 GLY 16 HA2 -0.02 -0.02 0.38 -0.51 4.01 3.83 2jrpA13 GLY 16 HA3 -0.00 0.27 0.91 -0.51 4.01 4.68 2jrpA13 ASP 17 H 0.04 0.17 0.08 -0.55 8.40 8.15 2jrpA13 ASP 17 HA 0.12 0.15 0.45 -0.75 4.63 4.59 2jrpA13 ASP 17 HB2 0.09 -0.02 -0.03 -0.04 2.71 2.71 2jrpA13 ASP 17 HB3 0.06 0.30 0.20 -0.04 2.70 3.22 2jrpA13 THR 18 H 0.05 0.43 -1.01 -0.55 8.28 7.20 2jrpA13 THR 18 HA 0.08 0.28 0.97 -0.75 4.39 4.96 2jrpA13 THR 18 HB 0.05 -0.02 -0.01 -0.04 4.32 4.30 2jrpA13 THR 18 HG23 0.06 -0.00 -0.19 -0.04 1.22 1.05 2jrpA13 ALA 19 H 0.13 0.87 0.26 -0.55 8.40 9.12 2jrpA13 ALA 19 HA 0.11 0.20 0.97 -0.75 4.34 4.86 2jrpA13 ALA 19 HB3 0.16 -0.01 -0.07 -0.04 1.41 1.44 2jrpA13 HIS 20 H 0.17 0.74 0.23 -0.55 8.41 9.01 2jrpA13 HIS 20 HA 0.03 0.27 1.03 -0.75 4.63 5.20 2jrpA13 HIS 20 HB2 0.01 -0.04 -0.06 -0.04 3.26 3.14 2jrpA13 HIS 20 HB3 0.03 0.01 0.11 -0.04 3.20 3.31 2jrpA13 HIS 20 HD2 0.02 -0.09 -0.37 -0.04 6.97 6.49 2jrpA13 HIS 20 HE1 -0.03 -0.03 -0.14 -0.04 7.75 7.50 2jrpA13 CYS 21 H -0.22 0.37 0.19 -0.55 8.50 8.29 2jrpA13 CYS 21 HA 0.10 0.05 0.72 -0.75 4.58 4.70 2jrpA13 CYS 21 HB2 0.17 0.04 0.07 -0.04 2.97 3.21 2jrpA13 CYS 21 HB3 -0.03 -0.04 0.13 -0.04 2.97 3.00 2jrpA13 GLU 22 H 0.16 0.23 0.24 -0.55 8.60 8.68 2jrpA13 GLU 22 HA 0.15 0.14 0.43 -0.75 4.29 4.25 2jrpA13 GLU 22 HB2 0.10 -0.01 0.08 -0.04 2.09 2.22 2jrpA13 GLU 22 HB3 0.08 0.03 0.09 -0.04 1.99 2.15 2jrpA13 GLU 22 HG2 0.13 0.02 0.07 -0.04 2.34 2.52 2jrpA13 GLU 22 HG3 0.18 0.01 0.15 -0.04 2.34 2.64 2jrpA13 THR 23 H 0.03 -0.04 -0.30 -0.55 8.28 7.42 2jrpA13 THR 23 HA -0.03 0.26 0.73 -0.75 4.39 4.60 2jrpA13 THR 23 HB -0.05 0.02 0.15 -0.04 4.32 4.40 2jrpA13 THR 23 HG23 -0.16 0.02 -0.07 -0.04 1.22 0.96 2jrpA13 CYS 24 H -0.04 0.43 -0.41 -0.55 8.50 7.93 2jrpA13 CYS 24 HA -0.03 0.21 0.73 -0.75 4.58 4.73 2jrpA13 CYS 24 HB2 -0.06 -0.03 0.07 -0.04 2.97 2.91 2jrpA13 CYS 24 HB3 -0.07 -0.11 0.18 -0.04 2.97 2.93 2jrpA13 ALA 25 H -0.07 0.14 0.11 -0.55 8.40 8.03 2jrpA13 ALA 25 HA -0.06 0.29 0.85 -0.75 4.34 4.67 2jrpA13 ALA 25 HB3 -0.02 0.01 0.10 -0.04 1.41 1.46 2jrpA13 LYS 26 H -0.25 0.02 -0.18 -0.55 8.42 7.45 2jrpA13 LYS 26 HA -0.26 0.19 0.79 -0.75 4.32 4.29 2jrpA13 LYS 26 HB2 -0.35 -0.08 0.08 -0.04 1.87 1.48 2jrpA13 LYS 26 HB3 -0.91 0.07 -0.05 -0.04 1.79 0.86 2jrpA13 LYS 26 HG2 -0.17 0.09 -0.02 -0.04 1.46 1.32 2jrpA13 LYS 26 HG3 -0.11 -0.12 -0.05 -0.04 1.46 1.14 2jrpA13 LYS 26 HD2 0.08 -0.06 0.01 -0.04 1.69 1.68 2jrpA13 LYS 26 HD3 0.01 0.03 -0.02 -0.04 1.68 1.66 2jrpA13 LYS 26 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.94 2jrpA13 LYS 26 HE3 0.06 0.01 -0.01 -0.04 2.99 3.02 2jrpA13 ASP 27 H -0.32 0.21 0.15 -0.55 8.40 7.90 2jrpA13 ASP 27 HA -0.17 0.26 0.92 -0.75 4.63 4.89 2jrpA13 ASP 27 HB2 -0.06 -0.01 0.10 -0.04 2.71 2.70 2jrpA13 ASP 27 HB3 0.00 0.00 -0.09 -0.04 2.70 2.58 2jrpA13 PHE 28 H 0.03 0.82 0.26 -0.55 8.34 8.89 2jrpA13 PHE 28 HA 0.01 0.13 0.87 -0.75 4.62 4.88 2jrpA13 PHE 28 HB2 0.01 0.00 0.07 -0.04 3.15 3.19 2jrpA13 PHE 28 HB3 0.01 0.02 -0.03 -0.04 3.06 3.02 2jrpA13 PHE 28 HD2 -0.01 0.06 -0.06 -0.04 7.28 7.23 2jrpA13 PHE 28 HE2 -0.03 -0.03 -0.05 -0.04 7.38 7.22 2jrpA13 PHE 28 HZ -0.04 -0.04 -0.03 -0.04 7.32 7.18 2jrpA13 SER 29 H 0.15 0.13 0.16 -0.55 8.46 8.34 2jrpA13 SER 29 HA 0.09 0.25 0.75 -0.75 4.49 4.83 2jrpA13 SER 29 HB2 0.07 -0.09 0.13 -0.04 3.95 4.02 2jrpA13 SER 29 HB3 0.07 0.08 0.00 -0.04 3.93 4.05 2jrpA13 LEU 30 H 0.10 0.71 0.24 -0.55 8.37 8.87 2jrpA13 LEU 30 HA 0.08 0.26 0.66 -0.75 4.35 4.61 2jrpA13 LEU 30 HB2 0.12 -0.10 -0.03 -0.04 1.64 1.59 2jrpA13 LEU 30 HB3 0.18 0.02 -0.23 -0.04 1.64 1.58 2jrpA13 LEU 30 HG 0.11 -0.00 -0.34 -0.04 1.64 1.36 2jrpA13 LEU 30 HD13 0.05 -0.01 -0.20 -0.04 0.93 0.72 2jrpA13 LEU 30 HD23 0.07 0.05 -0.43 -0.04 0.89 0.55 2jrpA13 GLN 31 H 0.00 0.83 0.34 -0.55 8.47 9.10 2jrpA13 GLN 31 HA -0.15 0.13 0.97 -0.75 4.36 4.55 2jrpA13 GLN 31 HB2 -0.13 -0.04 -0.04 -0.04 2.15 1.90 2jrpA13 GLN 31 HB3 -0.16 0.03 0.09 -0.04 2.02 1.93 2jrpA13 GLN 31 HG2 -0.63 0.10 -0.29 -0.04 2.40 1.55 2jrpA13 GLN 31 HG3 -1.35 -0.06 0.03 -0.04 2.39 0.97 2jrpA13 GLN 31 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.87 2jrpA13 GLN 31 HE22 0.02 0.00 -0.01 -0.04 7.69 7.66 2jrpA13 ALA 32 H -0.51 0.10 0.13 -0.55 8.40 7.58 2jrpA13 ALA 32 HA -0.47 0.27 0.57 -0.75 4.34 3.96 2jrpA13 ALA 32 HB3 -0.51 -0.02 0.06 -0.04 1.41 0.90 2jrpA13 LEU 33 H -0.21 0.69 0.32 -0.55 8.37 8.62 2jrpA13 LEU 33 HA -0.11 0.20 0.86 -0.75 4.35 4.55 2jrpA13 LEU 33 HB2 -0.09 -0.02 0.06 -0.04 1.64 1.56 2jrpA13 LEU 33 HB3 -0.07 -0.03 0.12 -0.04 1.64 1.61 2jrpA13 LEU 33 HG -0.08 0.03 0.03 -0.04 1.64 1.58 2jrpA13 LEU 33 HD13 -0.14 0.07 -0.13 -0.04 0.93 0.70 2jrpA13 LEU 33 HD23 -0.14 -0.04 -0.22 -0.04 0.89 0.45 2jrpA13 CYS 34 H -0.04 0.24 0.07 -0.55 8.50 8.22 2jrpA13 CYS 34 HA -0.02 0.18 0.97 -0.75 4.58 4.95 2jrpA13 CYS 34 HB2 0.14 0.02 0.03 -0.04 2.97 3.11 2jrpA13 CYS 34 HB3 -0.00 -0.06 -0.12 -0.04 2.97 2.74 2jrpA13 PRO 35 HA -0.00 0.02 0.30 -0.51 4.44 4.24 2jrpA13 PRO 35 HB2 0.07 0.01 -0.08 -0.04 2.28 2.24 2jrpA13 PRO 35 HB3 0.03 0.04 0.09 -0.04 2.02 2.14 2jrpA13 PRO 35 HG2 0.17 0.02 0.02 -0.04 2.03 2.19 2jrpA13 PRO 35 HG3 0.04 0.07 0.05 -0.04 2.03 2.15 2jrpA13 PRO 35 HD2 0.06 0.07 0.20 -0.04 3.68 3.96 2jrpA13 PRO 35 HD3 0.01 0.25 0.17 -0.04 3.65 4.04 2jrpA13 ASP 36 H -0.03 0.11 0.10 -0.55 8.40 8.03 2jrpA13 ASP 36 HA -0.06 0.00 0.41 -0.75 4.63 4.23 2jrpA13 ASP 36 HB2 -0.20 0.19 0.00 -0.04 2.71 2.65 2jrpA13 ASP 36 HB3 -0.14 0.00 0.12 -0.04 2.70 2.64 2jrpA13 CYS 37 H -0.38 0.39 0.26 -0.55 8.50 8.23 2jrpA13 CYS 37 HA -0.12 0.02 0.54 -0.75 4.58 4.26 2jrpA13 CYS 37 HB2 -0.12 -0.07 0.20 -0.04 2.97 2.94 2jrpA13 CYS 37 HB3 -0.22 -0.04 0.15 -0.04 2.97 2.81 2jrpA13 ARG 38 H -0.07 0.47 0.20 -0.55 8.46 8.50 2jrpA13 ARG 38 HA -0.05 -0.03 0.49 -0.75 4.34 4.00 2jrpA13 ARG 38 HB2 -0.04 -0.04 0.02 -0.04 1.90 1.80 2jrpA13 ARG 38 HB3 -0.05 -0.04 0.10 -0.04 1.80 1.77 2jrpA13 ARG 38 HG2 -0.05 0.22 -0.21 -0.04 1.67 1.60 2jrpA13 ARG 38 HG3 -0.05 0.12 -0.09 -0.04 1.67 1.61 2jrpA13 ARG 38 HD2 -0.03 -0.03 -0.03 -0.04 3.22 3.10 2jrpA13 ARG 38 HD3 -0.03 -0.01 -0.08 -0.04 3.22 3.05 2jrpA13 GLN 39 H -0.05 -0.02 -0.66 -0.55 8.47 7.19 2jrpA13 GLN 39 HA -0.02 0.21 0.87 -0.75 4.36 4.66 2jrpA13 GLN 39 HB2 -0.03 0.01 0.07 -0.04 2.15 2.15 2jrpA13 GLN 39 HB3 -0.02 -0.02 0.01 -0.04 2.02 1.95 2jrpA13 GLN 39 HG2 -0.03 0.06 -0.12 -0.04 2.40 2.27 2jrpA13 GLN 39 HG3 -0.04 -0.06 -0.12 -0.04 2.39 2.14 2jrpA13 GLN 39 HE21 -0.02 0.02 -0.02 -0.04 6.97 6.91 2jrpA13 GLN 39 HE22 -0.03 -0.02 -0.02 -0.04 7.69 7.59 2jrpA13 PRO 40 HA 0.00 0.04 0.55 -0.51 4.44 4.53 2jrpA13 PRO 40 HB2 -0.04 0.04 0.21 -0.04 2.28 2.44 2jrpA13 PRO 40 HB3 -0.01 0.01 0.11 -0.04 2.02 2.08 2jrpA13 PRO 40 HG2 -0.06 0.02 0.10 -0.04 2.03 2.05 2jrpA13 PRO 40 HG3 -0.03 0.05 0.07 -0.04 2.03 2.08 2jrpA13 PRO 40 HD2 -0.07 -0.11 0.06 -0.04 3.68 3.52 2jrpA13 PRO 40 HD3 -0.04 0.12 0.11 -0.04 3.65 3.80 2jrpA13 LEU 41 H 0.04 0.39 0.32 -0.55 8.37 8.58 2jrpA13 LEU 41 HA 0.04 -0.00 0.13 -0.75 4.35 3.77 2jrpA13 LEU 41 HB2 0.11 0.09 -0.11 -0.04 1.64 1.69 2jrpA13 LEU 41 HB3 0.14 -0.11 -0.24 -0.04 1.64 1.40 2jrpA13 LEU 41 HG 0.04 0.03 0.12 -0.04 1.64 1.78 2jrpA13 LEU 41 HD13 -0.01 -0.04 -0.34 -0.04 0.93 0.50 2jrpA13 LEU 41 HD23 0.04 0.05 -0.29 -0.04 0.89 0.65 2jrpA13 GLN 42 H 0.06 0.14 -0.27 -0.55 8.47 7.85 2jrpA13 GLN 42 HA 0.03 0.14 0.89 -0.75 4.36 4.67 2jrpA13 GLN 42 HB2 0.07 0.40 0.29 -0.04 2.15 2.87 2jrpA13 GLN 42 HB3 0.03 0.02 0.05 -0.04 2.02 2.08 2jrpA13 GLN 42 HG2 0.03 0.07 0.01 -0.04 2.40 2.46 2jrpA13 GLN 42 HG3 0.03 -0.11 0.05 -0.04 2.39 2.32 2jrpA13 GLN 42 HE21 0.04 0.07 0.03 -0.04 6.97 7.07 2jrpA13 GLN 42 HE22 0.04 -0.00 0.03 -0.04 7.69 7.72 2jrpA13 VAL 43 H -0.00 0.22 0.13 -0.55 8.24 8.03 2jrpA13 VAL 43 HA -0.31 0.11 0.60 -0.75 4.13 3.77 2jrpA13 VAL 43 HB -0.08 -0.02 0.23 -0.04 2.12 2.22 2jrpA13 VAL 43 HG13 -0.44 -0.01 -0.10 -0.04 0.97 0.38 2jrpA13 VAL 43 HG23 0.06 0.03 0.03 -0.04 0.95 1.03 2jrpA13 LEU 44 H -0.10 0.84 0.41 -0.55 8.37 8.97 2jrpA13 LEU 44 HA -0.04 0.06 0.58 -0.75 4.35 4.19 2jrpA13 LEU 44 HB2 -0.02 -0.01 0.36 -0.04 1.64 1.93 2jrpA13 LEU 44 HB3 -0.01 -0.03 0.08 -0.04 1.64 1.64 2jrpA13 LEU 44 HG 0.04 0.26 0.06 -0.04 1.64 1.97 2jrpA13 LEU 44 HD13 0.11 -0.01 0.03 -0.04 0.93 1.01 2jrpA13 LEU 44 HD23 0.03 -0.02 -0.09 -0.04 0.89 0.76 2jrpA13 LYS 45 H -0.06 0.33 0.16 -0.55 8.42 8.29 2jrpA13 LYS 45 HA -0.06 0.06 0.80 -0.75 4.32 4.37 2jrpA13 LYS 45 HB2 -0.04 0.01 0.21 -0.04 1.87 2.01 2jrpA13 LYS 45 HB3 -0.03 0.00 0.03 -0.04 1.79 1.74 2jrpA13 LYS 45 HG2 -0.08 -0.01 -0.08 -0.04 1.46 1.24 2jrpA13 LYS 45 HG3 -0.12 0.04 -0.17 -0.04 1.46 1.18 2jrpA13 LYS 45 HD2 -0.03 0.01 0.03 -0.04 1.69 1.66 2jrpA13 LYS 45 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.59 2jrpA13 LYS 45 HE2 -0.07 0.00 -0.03 -0.04 2.99 2.85 2jrpA13 LYS 45 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 2jrpA13 ALA 46 H -0.03 0.50 0.22 -0.55 8.40 8.54 2jrpA13 ALA 46 HA -0.02 0.17 0.92 -0.75 4.34 4.66 2jrpA13 ALA 46 HB3 -0.02 0.05 0.03 -0.04 1.41 1.43 2jrpA13 CYS 47 H -0.01 0.16 0.10 -0.55 8.50 8.21 2jrpA13 CYS 47 HA -0.01 0.04 0.46 -0.75 4.58 4.32 2jrpA13 CYS 47 HB2 -0.01 0.04 0.04 -0.04 2.97 3.00 2jrpA13 CYS 47 HB3 -0.01 0.03 0.10 -0.04 2.97 3.05 2jrpA13 GLY 48 H -0.00 0.20 0.20 -0.55 8.43 8.27 2jrpA13 GLY 48 HA2 -0.00 0.01 0.35 -0.51 4.01 3.86 2jrpA13 GLY 48 HA3 -0.01 0.17 0.66 -0.51 4.01 4.33 2jrpA13 ALA 49 H -0.01 0.30 -0.69 -0.55 8.40 7.45 2jrpA13 ALA 49 HA 0.00 0.14 0.79 -0.75 4.34 4.51 2jrpA13 ALA 49 HB3 -0.02 0.01 -0.11 -0.04 1.41 1.24 2jrpA13 VAL 50 H 0.02 0.18 0.06 -0.55 8.24 7.96 2jrpA13 VAL 50 HA -0.03 0.26 1.17 -0.75 4.13 4.78 2jrpA13 VAL 50 HB 0.04 -0.02 0.15 -0.04 2.12 2.26 2jrpA13 VAL 50 HG13 -0.08 -0.01 -0.17 -0.04 0.97 0.67 2jrpA13 VAL 50 HG23 0.00 -0.02 -0.03 -0.04 0.95 0.86 2jrpA13 ASP 51 H -0.05 0.78 0.27 -0.55 8.40 8.85 2jrpA13 ASP 51 HA 0.15 0.15 0.96 -0.75 4.63 5.13 2jrpA13 ASP 51 HB2 -0.01 0.02 0.07 -0.04 2.71 2.75 2jrpA13 ASP 51 HB3 0.07 0.01 -0.14 -0.04 2.70 2.60 2jrpA13 TYR 52 H 0.35 0.18 0.11 -0.55 8.29 8.37 2jrpA13 TYR 52 HA 0.07 0.19 0.88 -0.75 4.56 4.94 2jrpA13 TYR 52 HB2 -0.02 -0.01 0.28 -0.04 3.06 3.27 2jrpA13 TYR 52 HB3 0.00 0.07 0.03 -0.04 2.98 3.04 2jrpA13 TYR 52 HD2 0.04 0.02 -0.00 -0.04 7.15 7.16 2jrpA13 TYR 52 HE2 0.04 0.04 -0.01 -0.04 6.85 6.88 2jrpA13 PHE 53 H 0.18 0.72 0.14 -0.55 8.34 8.82 2jrpA13 PHE 53 HA 0.03 0.15 0.90 -0.75 4.62 4.96 2jrpA13 PHE 53 HB2 0.04 -0.03 -0.44 -0.04 3.15 2.68 2jrpA13 PHE 53 HB3 0.02 0.00 -0.00 -0.04 3.06 3.03 2jrpA13 PHE 53 HD2 0.02 0.01 -0.12 -0.04 7.28 7.15 2jrpA13 PHE 53 HE2 0.01 0.12 0.00 -0.04 7.38 7.47 2jrpA13 PHE 53 HZ 0.00 -0.04 -0.07 -0.04 7.32 7.17 2jrpA13 CYS 54 H -0.31 0.24 0.14 -0.55 8.50 8.02 2jrpA13 CYS 54 HA -0.02 -0.06 0.63 -0.75 4.58 4.37 2jrpA13 CYS 54 HB2 -0.18 0.35 0.17 -0.04 2.97 3.27 2jrpA13 CYS 54 HB3 -0.03 -0.18 0.01 -0.04 2.97 2.73 2jrpA13 GLN 55 H -0.00 0.03 0.23 -0.55 8.47 8.17 2jrpA13 GLN 55 HA -0.03 0.18 0.78 -0.75 4.36 4.55 2jrpA13 GLN 55 HB2 0.05 -0.04 0.08 -0.04 2.15 2.19 2jrpA13 GLN 55 HB3 0.06 0.01 0.01 -0.04 2.02 2.06 2jrpA13 GLN 55 HG2 0.24 0.03 -0.14 -0.04 2.40 2.49 2jrpA13 GLN 55 HG3 0.18 0.09 -0.33 -0.04 2.39 2.29 2jrpA13 GLN 55 HE21 0.20 0.00 -0.07 -0.04 6.97 7.06 2jrpA13 GLN 55 HE22 0.07 -0.00 -0.04 -0.04 7.69 7.68 2jrpA13 ASN 56 H 0.01 -0.03 0.19 -0.55 8.53 8.15 2jrpA13 ASN 56 HA 0.00 0.25 0.82 -0.75 4.76 5.08 2jrpA13 ASN 56 HB2 0.01 0.04 0.00 -0.04 2.88 2.89 2jrpA13 ASN 56 HB3 0.01 -0.02 0.07 -0.04 2.79 2.81 2jrpA13 ASN 56 HD21 0.01 -0.01 -0.04 -0.04 7.03 6.95 2jrpA13 ASN 56 HD22 0.01 0.03 -0.03 -0.04 7.74 7.71 2jrpA13 GLY 57 H 0.01 0.20 0.01 -0.55 8.43 8.10 2jrpA13 GLY 57 HA2 0.02 0.05 0.35 -0.51 4.01 3.91 2jrpA13 GLY 57 HA3 0.02 0.09 0.52 -0.51 4.01 4.13 2jrpA13 HIS 58 H 0.08 0.31 0.03 -0.55 8.41 8.29 2jrpA13 HIS 58 HA -0.04 0.10 0.48 -0.75 4.63 4.42 2jrpA13 HIS 58 HB2 -0.04 -0.01 0.11 -0.04 3.26 3.28 2jrpA13 HIS 58 HB3 -0.07 -0.10 0.14 -0.04 3.20 3.12 2jrpA13 HIS 58 HD2 -0.04 -0.03 -0.01 -0.04 6.97 6.84 2jrpA13 HIS 58 HE1 -0.06 -0.04 -0.08 -0.04 7.75 7.52 2jrpA13 GLY 59 H -0.08 0.02 -0.20 -0.55 8.43 7.62 2jrpA13 GLY 59 HA2 -0.12 0.05 0.01 -0.51 4.01 3.44 2jrpA13 GLY 59 HA3 -0.20 0.24 0.68 -0.51 4.01 4.22 2jrpA13 LEU 60 H -0.16 0.08 0.09 -0.55 8.37 7.83 2jrpA13 LEU 60 HA -0.79 0.20 0.55 -0.75 4.35 3.55 2jrpA13 LEU 60 HB2 0.13 -0.01 -0.01 -0.04 1.64 1.71 2jrpA13 LEU 60 HB3 0.00 0.04 0.11 -0.04 1.64 1.75 2jrpA13 LEU 60 HG -0.04 -0.03 0.13 -0.04 1.64 1.65 2jrpA13 LEU 60 HD13 0.05 -0.01 -0.17 -0.04 0.93 0.76 2jrpA13 LEU 60 HD23 0.09 0.00 0.01 -0.04 0.89 0.95 2jrpA13 ILE 61 H -0.72 0.15 0.19 -0.55 8.25 7.33 2jrpA13 ILE 61 HA -0.12 0.15 0.89 -0.75 4.18 4.35 2jrpA13 ILE 61 HB -0.11 -0.03 0.06 -0.04 1.89 1.76 2jrpA13 ILE 61 HG12 -0.32 0.06 -0.06 -0.04 1.49 1.13 2jrpA13 ILE 61 HG13 -0.07 -0.01 -0.02 -0.04 1.21 1.07 2jrpA13 ILE 61 HG23 -0.02 0.05 -0.18 -0.04 0.93 0.74 2jrpA13 ILE 61 HD13 -0.33 0.04 -0.21 -0.04 0.88 0.33 2jrpA13 SER 62 H 0.02 0.18 0.07 -0.55 8.46 8.18 2jrpA13 SER 62 HA 0.13 0.06 0.48 -0.75 4.49 4.41 2jrpA13 SER 62 HB2 0.05 0.01 0.08 -0.04 3.95 4.05 2jrpA13 SER 62 HB3 0.06 -0.01 0.07 -0.04 3.93 4.00 2jrpA13 LYS 63 H 0.14 0.16 0.21 -0.55 8.42 8.38 2jrpA13 LYS 63 HA 0.23 0.14 0.28 -0.75 4.32 4.21 2jrpA13 LYS 63 HB2 0.18 0.04 0.16 -0.04 1.87 2.21 2jrpA13 LYS 63 HB3 0.12 -0.02 0.12 -0.04 1.79 1.97 2jrpA13 LYS 63 HG2 0.18 0.03 -0.05 -0.04 1.46 1.58 2jrpA13 LYS 63 HG3 0.56 0.02 0.13 -0.04 1.46 2.13 2jrpA13 LYS 63 HD2 0.08 -0.01 0.02 -0.04 1.69 1.74 2jrpA13 LYS 63 HD3 0.09 0.01 0.02 -0.04 1.68 1.76 2jrpA13 LYS 63 HE2 0.44 0.01 0.03 -0.04 2.99 3.43 2jrpA13 LYS 63 HE3 0.13 -0.01 0.03 -0.04 2.99 3.11 2jrpA13 LYS 64 H 0.09 0.00 -0.36 -0.55 8.42 7.60 2jrpA13 LYS 64 HA 0.09 0.15 0.47 -0.75 4.32 4.28 2jrpA13 LYS 64 HB2 0.05 -0.06 0.06 -0.04 1.87 1.89 2jrpA13 LYS 64 HB3 0.05 0.00 -0.06 -0.04 1.79 1.74 2jrpA13 LYS 64 HG2 0.04 0.06 0.10 -0.04 1.46 1.62 2jrpA13 LYS 64 HG3 0.04 0.01 0.07 -0.04 1.46 1.54 2jrpA13 LYS 64 HD2 0.03 -0.03 0.00 -0.04 1.69 1.65 2jrpA13 LYS 64 HD3 0.03 -0.00 -0.02 -0.04 1.68 1.64 2jrpA13 LYS 64 HE2 0.02 0.00 0.01 -0.04 2.99 2.98 2jrpA13 LYS 64 HE3 0.02 -0.02 0.00 -0.04 2.99 2.95 2jrpA13 ARG 65 H 0.08 0.46 -0.44 -0.55 8.46 8.01 2jrpA13 ARG 65 HA 0.05 0.21 0.82 -0.75 4.34 4.66 2jrpA13 ARG 65 HB2 0.03 0.02 0.02 -0.04 1.90 1.93 2jrpA13 ARG 65 HB3 0.02 -0.03 0.11 -0.04 1.80 1.85 2jrpA13 ARG 65 HG2 0.03 -0.09 -0.34 -0.04 1.67 1.23 2jrpA13 ARG 65 HG3 0.02 -0.05 -0.04 -0.04 1.67 1.56 2jrpA13 ARG 65 HD2 0.02 -0.04 -0.04 -0.04 3.22 3.12 2jrpA13 ARG 65 HD3 0.02 -0.03 0.02 -0.04 3.22 3.19 2jrpA13 VAL 66 H 0.10 0.11 -0.19 -0.55 8.24 7.70 2jrpA13 VAL 66 HA -0.06 0.09 0.67 -0.75 4.13 4.08 2jrpA13 VAL 66 HB -0.01 0.05 0.12 -0.04 2.12 2.23 2jrpA13 VAL 66 HG13 -0.45 0.00 -0.20 -0.04 0.97 0.29 2jrpA13 VAL 66 HG23 0.08 0.00 -0.21 -0.04 0.95 0.78 2jrpA13 ASN 67 H -0.12 0.52 0.23 -0.55 8.53 8.61 2jrpA13 ASN 67 HA 0.01 0.14 0.49 -0.75 4.76 4.65 2jrpA13 ASN 67 HB2 -0.07 0.04 0.14 -0.04 2.88 2.95 2jrpA13 ASN 67 HB3 -0.03 -0.04 -0.02 -0.04 2.79 2.65 2jrpA13 ASN 67 HD21 0.02 0.06 -0.25 -0.04 7.03 6.83 2jrpA13 ASN 67 HD22 0.01 -0.01 -0.12 -0.04 7.74 7.57 2jrpA13 PHE 68 H 0.21 0.41 0.11 -0.55 8.34 8.51 2jrpA13 PHE 68 HA -0.02 0.17 0.53 -0.75 4.62 4.55 2jrpA13 PHE 68 HB2 0.01 0.04 0.14 -0.04 3.15 3.30 2jrpA13 PHE 68 HB3 0.02 -0.08 -0.10 -0.04 3.06 2.86 2jrpA13 PHE 68 HD2 0.04 0.10 -0.05 -0.04 7.28 7.32 2jrpA13 PHE 68 HE2 0.08 0.07 0.05 -0.04 7.38 7.54 2jrpA13 PHE 68 HZ 0.08 -0.04 0.02 -0.04 7.32 7.34 2jrpA13 VAL 69 H -0.00 0.78 0.26 -0.55 8.24 8.73 2jrpA13 VAL 69 HA 0.03 0.18 0.87 -0.75 4.13 4.46 2jrpA13 VAL 69 HB -0.01 -0.04 0.01 -0.04 2.12 2.04 2jrpA13 VAL 69 HG13 0.00 -0.01 -0.30 -0.04 0.97 0.62 2jrpA13 VAL 69 HG23 -0.04 0.04 -0.14 -0.04 0.95 0.78 2jrpA13 ILE 70 H -0.01 0.15 0.10 -0.55 8.25 7.93 2jrpA13 ILE 70 HA 0.05 0.50 0.78 -0.75 4.18 4.75 2jrpA13 ILE 70 HB -0.04 0.03 0.19 -0.04 1.89 2.04 2jrpA13 ILE 70 HG12 0.02 0.01 -0.16 -0.04 1.49 1.32 2jrpA13 ILE 70 HG13 -0.07 -0.01 0.01 -0.04 1.21 1.11 2jrpA13 ILE 70 HG23 0.12 -0.07 -0.03 -0.04 0.93 0.91 2jrpA13 ILE 70 HD13 -0.49 -0.00 -0.03 -0.04 0.88 0.32 2jrpA13 SER 71 H 0.02 0.37 0.28 -0.55 8.46 8.59 2jrpA13 SER 71 HA -0.01 0.13 0.37 -0.75 4.49 4.23 2jrpA13 SER 71 HB2 -0.02 -0.01 0.19 -0.04 3.95 4.08 2jrpA13 SER 71 HB3 -0.06 0.03 0.07 -0.04 3.93 3.94 2jrpA13 ASP 72 H 0.04 0.11 -0.94 -0.55 8.40 7.06 2jrpA13 ASP 72 HA 0.04 0.25 0.90 -0.75 4.63 5.07 2jrpA13 ASP 72 HB2 0.07 -0.05 -0.02 -0.04 2.71 2.67 2jrpA13 ASP 72 HB3 0.09 0.00 0.03 -0.04 2.70 2.78 2jrpA13 GLN 73 H 0.05 0.05 0.13 -0.55 8.47 8.16 2jrpA13 GLN 73 HA 0.05 0.01 0.32 -0.75 4.36 3.98 2jrpA13 GLN 73 HB2 0.04 0.32 0.12 -0.04 2.15 2.58 2jrpA13 GLN 73 HB3 0.04 -0.12 0.22 -0.04 2.02 2.12 2jrpA13 GLN 73 HG2 0.08 -0.11 -0.24 -0.04 2.40 2.09 2jrpA13 GLN 73 HG3 0.04 0.04 -0.05 -0.04 2.39 2.38 2jrpA13 GLN 73 HE21 0.07 0.00 0.01 -0.04 6.97 7.02 2jrpA13 GLN 73 HE22 0.09 -0.00 -0.01 -0.04 7.69 7.73 2jrpA13 LEU 74 H 0.05 0.20 0.15 -0.55 8.37 8.22 2jrpA13 LEU 74 HA 0.06 0.17 0.98 -0.75 4.35 4.81 2jrpA13 LEU 74 HB2 0.07 0.02 0.04 -0.04 1.64 1.73 2jrpA13 LEU 74 HB3 0.13 -0.06 -0.06 -0.04 1.64 1.61 2jrpA13 LEU 74 HG 0.05 -0.06 -0.34 -0.04 1.64 1.25 2jrpA13 LEU 74 HD13 0.08 0.01 -0.04 -0.04 0.93 0.94 2jrpA13 LEU 74 HD23 0.06 0.05 0.02 -0.04 0.89 0.98 2jrpA13 GLU 75 H 0.07 0.19 0.14 -0.55 8.60 8.45 2jrpA13 GLU 75 HA 0.15 0.22 0.76 -0.75 4.29 4.66 2jrpA13 GLU 75 HB2 0.04 0.12 0.10 -0.04 2.09 2.30 2jrpA13 GLU 75 HB3 0.03 0.02 0.16 -0.04 1.99 2.16 2jrpA13 GLU 75 HG2 -0.05 0.10 0.00 -0.04 2.34 2.35 2jrpA13 GLU 75 HG3 -0.01 -0.54 -0.20 -0.04 2.34 1.55 2jrpA13 HIS 76 H 0.13 0.07 0.04 -0.55 8.41 8.09 2jrpA13 HIS 76 HA 0.07 0.03 0.25 -0.75 4.63 4.22 2jrpA13 HIS 76 HB2 0.07 -0.04 -0.29 -0.04 3.26 2.96 2jrpA13 HIS 76 HB3 0.12 0.24 -0.17 -0.04 3.20 3.35 2jrpA13 HIS 76 HD2 0.05 -0.03 0.01 -0.04 6.97 6.95 2jrpA13 HIS 76 HE1 0.07 0.00 0.00 -0.04 7.75 7.79 2jrpA13 HIS 77 H 0.06 -0.09 -0.81 -0.55 8.41 7.02 2jrpA13 HIS 77 HA -0.14 -0.02 0.24 -0.75 4.63 3.96 2jrpA13 HIS 77 HB2 -0.11 -0.04 -0.06 -0.04 3.26 3.01 2jrpA13 HIS 77 HB3 -0.15 0.23 -0.01 -0.04 3.20 3.23 2jrpA13 HIS 77 HD2 -0.23 -0.00 -0.01 -0.04 6.97 6.68 2jrpA13 HIS 77 HE1 0.07 0.02 0.02 -0.04 7.75 7.81 2jrpA13 HIS 78 H -0.40 0.13 -0.10 -0.55 8.41 7.50 2jrpA13 HIS 78 HA -0.01 0.23 0.80 -0.75 4.63 4.89 2jrpA13 HIS 78 HB2 0.02 -0.00 0.11 -0.04 3.26 3.35 2jrpA13 HIS 78 HB3 0.08 0.06 -0.01 -0.04 3.20 3.30 2jrpA13 HIS 78 HD2 0.07 0.33 0.10 -0.04 6.97 7.43 2jrpA13 HIS 78 HE1 0.01 -0.01 0.01 -0.04 7.75 7.72 2jrpA13 HIS 79 H -0.50 0.32 -0.58 -0.55 8.41 7.11 2jrpA13 HIS 79 HA -0.22 0.21 0.80 -0.75 4.63 4.66 2jrpA13 HIS 79 HB2 -0.72 -0.01 -0.00 -0.04 3.26 2.50 2jrpA13 HIS 79 HB3 -0.51 0.01 -0.05 -0.04 3.20 2.61 2jrpA13 HIS 79 HD2 -0.38 -0.12 -0.47 -0.04 6.97 5.95 2jrpA13 HIS 79 HE1 -0.09 0.01 -0.02 -0.04 7.75 7.61 2jrpA13 HIS 80 H -0.26 0.15 0.03 -0.55 8.41 7.79 2jrpA13 HIS 80 HA -0.01 0.03 0.35 -0.75 4.63 4.25 2jrpA13 HIS 80 HB2 -0.14 0.01 0.49 -0.04 3.26 3.57 2jrpA13 HIS 80 HB3 -0.22 0.03 0.10 -0.04 3.20 3.07 2jrpA13 HIS 80 HD2 -0.01 0.01 0.02 -0.04 6.97 6.95 2jrpA13 HIS 80 HE1 0.05 0.00 -0.05 -0.04 7.75 7.71 2jrpA13 HIS 81 H -0.01 0.26 0.10 -0.55 8.41 8.22 2jrpA13 HIS 81 HA 0.07 0.07 -0.07 -0.75 4.63 3.95 2jrpA13 HIS 81 HB2 0.06 -0.02 0.06 -0.04 3.26 3.32 2jrpA13 HIS 81 HB3 0.05 0.20 0.24 -0.04 3.20 3.65 2jrpA13 HIS 81 HD2 0.06 0.09 -0.28 -0.04 6.97 6.80 2jrpA13 HIS 81 HE1 0.02 -0.01 -0.02 -0.04 7.75 7.69