============================================================================= 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 18.418 7.491 -4.011 -99.200 -91.000 HIS 10 0.900 15.161 14.414 -1.103 -99.200 -91.000 HIS 20 0.900 2.832 15.791 -2.480 -99.200 -91.000 PHE 28 1.000 5.169 7.379 -6.218 -99.200 -91.000 TYR 52 0.840 -7.052 -2.288 0.895 -99.200 -91.000 PHE 53 1.000 -6.062 -5.937 11.073 -99.200 -91.000 HIS 58 0.900 -6.410 -12.749 3.492 -99.200 -91.000 PHE 68 1.000 0.931 -0.266 5.102 -99.200 -91.000 HIS 76 0.900 -6.410 -10.110 -14.834 -99.200 -91.000 HIS 77 0.900 3.761 -10.910 -13.548 -99.200 -91.000 HIS 78 0.900 -0.575 -16.416 -19.179 -99.200 -91.000 HIS 79 0.900 -1.184 -8.899 -19.966 -99.200 -91.000 HIS 80 0.900 -1.737 -14.894 -27.194 -99.200 -91.000 HIS 81 0.900 4.885 -18.285 -25.237 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jrpA6 MET 1 HA 0.01 -0.08 0.20 -0.75 4.52 3.89 2jrpA6 MET 1 HB2 0.02 -0.01 0.11 -0.04 2.15 2.23 2jrpA6 MET 1 HB3 0.02 0.01 -0.04 -0.04 2.03 1.97 2jrpA6 MET 1 HG2 0.02 0.01 0.01 -0.04 2.63 2.63 2jrpA6 MET 1 HG3 0.01 -0.01 0.02 -0.04 2.56 2.55 2jrpA6 MET 1 HE3 0.01 -0.00 0.01 -0.04 2.10 2.08 2jrpA6 GLU 2 H 0.01 0.12 0.07 -0.55 8.60 8.25 2jrpA6 GLU 2 HA 0.01 0.18 0.83 -0.75 4.29 4.55 2jrpA6 GLU 2 HB2 0.01 -0.01 0.00 -0.04 2.09 2.05 2jrpA6 GLU 2 HB3 0.01 -0.03 -0.06 -0.04 1.99 1.87 2jrpA6 GLU 2 HG2 0.00 -0.03 -0.04 -0.04 2.34 2.23 2jrpA6 GLU 2 HG3 0.01 0.08 -0.13 -0.04 2.34 2.25 2jrpA6 ILE 3 H 0.00 0.18 0.14 -0.55 8.25 8.02 2jrpA6 ILE 3 HA -0.01 0.10 0.60 -0.75 4.18 4.11 2jrpA6 ILE 3 HB -0.00 -0.04 0.15 -0.04 1.89 1.96 2jrpA6 ILE 3 HG12 -0.00 0.06 -0.03 -0.04 1.49 1.48 2jrpA6 ILE 3 HG13 -0.01 0.02 0.07 -0.04 1.21 1.25 2jrpA6 ILE 3 HG23 -0.05 -0.00 -0.15 -0.04 0.93 0.69 2jrpA6 ILE 3 HD13 -0.05 0.00 -0.06 -0.04 0.88 0.74 2jrpA6 THR 4 H -0.03 0.23 0.16 -0.55 8.28 8.10 2jrpA6 THR 4 HA 0.02 0.41 0.89 -0.75 4.39 4.96 2jrpA6 THR 4 HB 0.05 -0.11 -0.19 -0.04 4.32 4.03 2jrpA6 THR 4 HG23 0.04 0.05 -0.53 -0.04 1.22 0.74 2jrpA6 CYS 5 H 0.02 0.33 0.19 -0.55 8.50 8.50 2jrpA6 CYS 5 HA -0.15 0.21 0.67 -0.75 4.58 4.55 2jrpA6 CYS 5 HB2 0.10 0.07 0.14 -0.04 2.97 3.24 2jrpA6 CYS 5 HB3 0.03 -0.10 0.20 -0.04 2.97 3.06 2jrpA6 PRO 6 HA -0.14 0.14 0.28 -0.51 4.44 4.21 2jrpA6 PRO 6 HB2 -0.06 0.06 -0.02 -0.04 2.28 2.22 2jrpA6 PRO 6 HB3 -0.07 0.08 0.13 -0.04 2.02 2.11 2jrpA6 PRO 6 HG2 -0.02 -0.00 0.08 -0.04 2.03 2.05 2jrpA6 PRO 6 HG3 -0.06 0.09 0.09 -0.04 2.03 2.11 2jrpA6 PRO 6 HD2 -0.08 0.04 0.25 -0.04 3.68 3.85 2jrpA6 PRO 6 HD3 -0.20 0.26 0.27 -0.04 3.65 3.94 2jrpA6 VAL 7 H -0.05 0.04 -0.36 -0.55 8.24 7.31 2jrpA6 VAL 7 HA -0.10 0.26 0.76 -0.75 4.13 4.29 2jrpA6 VAL 7 HB -0.02 0.00 -0.00 -0.04 2.12 2.06 2jrpA6 VAL 7 HG13 -0.00 -0.01 -0.12 -0.04 0.97 0.79 2jrpA6 VAL 7 HG23 -0.01 0.02 0.07 -0.04 0.95 0.98 2jrpA6 CYS 8 H -0.09 0.30 -0.31 -0.55 8.50 7.85 2jrpA6 CYS 8 HA 0.05 0.26 0.87 -0.75 4.58 5.00 2jrpA6 CYS 8 HB2 0.04 -0.03 0.18 -0.04 2.97 3.13 2jrpA6 CYS 8 HB3 0.10 0.01 0.03 -0.04 2.97 3.07 2jrpA6 HIS 9 H -0.10 0.56 0.12 -0.55 8.41 8.45 2jrpA6 HIS 9 HA 0.02 0.03 0.23 -0.75 4.63 4.16 2jrpA6 HIS 9 HB2 0.05 0.22 -0.05 -0.04 3.26 3.44 2jrpA6 HIS 9 HB3 -0.02 -0.03 0.20 -0.04 3.20 3.31 2jrpA6 HIS 9 HD2 -0.00 -0.02 -0.01 -0.04 6.97 6.90 2jrpA6 HIS 9 HE1 0.01 -0.01 -0.04 -0.04 7.75 7.66 2jrpA6 HIS 10 H 0.19 -0.08 -0.37 -0.55 8.41 7.61 2jrpA6 HIS 10 HA 0.05 0.22 0.80 -0.75 4.63 4.94 2jrpA6 HIS 10 HB2 0.03 -0.17 0.00 -0.04 3.26 3.08 2jrpA6 HIS 10 HB3 0.03 0.08 -0.05 -0.04 3.20 3.22 2jrpA6 HIS 10 HD2 0.03 -0.00 0.02 -0.04 6.97 6.97 2jrpA6 HIS 10 HE1 0.04 0.02 -0.00 -0.04 7.75 7.76 2jrpA6 ALA 11 H 0.06 0.15 0.10 -0.55 8.40 8.16 2jrpA6 ALA 11 HA 0.04 0.25 0.44 -0.75 4.34 4.32 2jrpA6 ALA 11 HB3 0.03 0.01 0.04 -0.04 1.41 1.45 2jrpA6 LEU 12 H 0.04 0.75 0.34 -0.55 8.37 8.95 2jrpA6 LEU 12 HA 0.09 0.04 0.61 -0.75 4.35 4.34 2jrpA6 LEU 12 HB2 0.06 -0.03 -0.09 -0.04 1.64 1.54 2jrpA6 LEU 12 HB3 0.12 0.01 -0.43 -0.04 1.64 1.30 2jrpA6 LEU 12 HG 0.03 0.27 -0.08 -0.04 1.64 1.82 2jrpA6 LEU 12 HD13 0.05 0.01 -0.26 -0.04 0.93 0.69 2jrpA6 LEU 12 HD23 0.10 -0.07 -0.09 -0.04 0.89 0.79 2jrpA6 GLU 13 H 0.12 0.41 0.25 -0.55 8.60 8.84 2jrpA6 GLU 13 HA 0.05 0.09 0.58 -0.75 4.29 4.26 2jrpA6 GLU 13 HB2 0.12 0.02 0.19 -0.04 2.09 2.38 2jrpA6 GLU 13 HB3 0.04 -0.01 -0.04 -0.04 1.99 1.94 2jrpA6 GLU 13 HG2 0.03 -0.00 0.01 -0.04 2.34 2.34 2jrpA6 GLU 13 HG3 0.03 0.02 0.02 -0.04 2.34 2.37 2jrpA6 ARG 14 H 0.02 0.19 0.16 -0.55 8.46 8.28 2jrpA6 ARG 14 HA 0.02 0.38 0.70 -0.75 4.34 4.69 2jrpA6 ARG 14 HB2 -0.01 0.07 -0.03 -0.04 1.90 1.88 2jrpA6 ARG 14 HB3 -0.02 0.01 0.21 -0.04 1.80 1.96 2jrpA6 ARG 14 HG2 -0.06 -0.07 -0.17 -0.04 1.67 1.32 2jrpA6 ARG 14 HG3 -0.06 -0.02 -0.31 -0.04 1.67 1.25 2jrpA6 ARG 14 HD2 -0.10 0.02 -0.05 -0.04 3.22 3.05 2jrpA6 ARG 14 HD3 -0.08 0.02 0.01 -0.04 3.22 3.12 2jrpA6 ASN 15 H 0.02 0.53 0.23 -0.55 8.53 8.77 2jrpA6 ASN 15 HA -0.01 0.16 0.60 -0.75 4.76 4.76 2jrpA6 ASN 15 HB2 -0.01 0.04 0.06 -0.04 2.88 2.93 2jrpA6 ASN 15 HB3 0.01 -0.13 0.23 -0.04 2.79 2.85 2jrpA6 ASN 15 HD21 -0.02 0.00 -0.00 -0.04 7.03 6.97 2jrpA6 ASN 15 HD22 -0.02 0.01 -0.01 -0.04 7.74 7.68 2jrpA6 GLY 16 H 0.00 0.15 0.10 -0.55 8.43 8.14 2jrpA6 GLY 16 HA2 -0.01 0.25 0.86 -0.51 4.01 4.60 2jrpA6 GLY 16 HA3 0.00 0.06 0.44 -0.51 4.01 4.00 2jrpA6 ASP 17 H -0.03 0.41 -0.56 -0.55 8.40 7.67 2jrpA6 ASP 17 HA -0.11 0.06 0.16 -0.75 4.63 3.99 2jrpA6 ASP 17 HB2 -0.02 -0.03 -0.22 -0.04 2.71 2.40 2jrpA6 ASP 17 HB3 0.01 0.09 0.21 -0.04 2.70 2.96 2jrpA6 THR 18 H 0.00 -0.12 -0.62 -0.55 8.28 7.00 2jrpA6 THR 18 HA 0.05 0.27 0.96 -0.75 4.39 4.91 2jrpA6 THR 18 HB 0.04 -0.14 -0.02 -0.04 4.32 4.15 2jrpA6 THR 18 HG23 0.06 -0.00 -0.22 -0.04 1.22 1.01 2jrpA6 ALA 19 H 0.11 0.63 0.18 -0.55 8.40 8.78 2jrpA6 ALA 19 HA 0.08 0.35 0.61 -0.75 4.34 4.63 2jrpA6 ALA 19 HB3 0.11 0.00 -0.08 -0.04 1.41 1.40 2jrpA6 HIS 20 H 0.16 0.89 0.29 -0.55 8.41 9.20 2jrpA6 HIS 20 HA 0.02 -0.00 0.56 -0.75 4.63 4.45 2jrpA6 HIS 20 HB2 0.01 -0.01 0.01 -0.04 3.26 3.22 2jrpA6 HIS 20 HB3 0.02 0.01 0.15 -0.04 3.20 3.33 2jrpA6 HIS 20 HD2 0.01 -0.12 -0.43 -0.04 6.97 6.38 2jrpA6 HIS 20 HE1 -0.02 0.03 -0.11 -0.04 7.75 7.61 2jrpA6 CYS 21 H -0.29 0.46 0.05 -0.55 8.50 8.17 2jrpA6 CYS 21 HA 0.02 0.09 0.70 -0.75 4.58 4.63 2jrpA6 CYS 21 HB2 0.15 0.14 0.16 -0.04 2.97 3.39 2jrpA6 CYS 21 HB3 -0.15 -0.14 0.20 -0.04 2.97 2.84 2jrpA6 GLU 22 H 0.01 0.18 0.17 -0.55 8.60 8.42 2jrpA6 GLU 22 HA 0.11 0.13 0.27 -0.75 4.29 4.05 2jrpA6 GLU 22 HB2 -0.02 0.06 -0.02 -0.04 2.09 2.07 2jrpA6 GLU 22 HB3 0.06 0.07 0.10 -0.04 1.99 2.18 2jrpA6 GLU 22 HG2 0.03 0.09 0.03 -0.04 2.34 2.44 2jrpA6 GLU 22 HG3 0.05 0.01 0.12 -0.04 2.34 2.47 2jrpA6 THR 23 H -0.06 -0.07 -0.10 -0.55 8.28 7.49 2jrpA6 THR 23 HA -0.04 0.29 0.74 -0.75 4.39 4.64 2jrpA6 THR 23 HB -0.06 0.07 -0.02 -0.04 4.32 4.28 2jrpA6 THR 23 HG23 -0.13 0.01 -0.08 -0.04 1.22 0.98 2jrpA6 CYS 24 H -0.07 -0.09 -0.05 -0.55 8.50 7.74 2jrpA6 CYS 24 HA -0.04 0.22 0.45 -0.75 4.58 4.45 2jrpA6 CYS 24 HB2 -0.05 -0.07 0.06 -0.04 2.97 2.87 2jrpA6 CYS 24 HB3 -0.05 0.08 0.08 -0.04 2.97 3.05 2jrpA6 ALA 25 H -0.13 0.09 -0.55 -0.55 8.40 7.27 2jrpA6 ALA 25 HA -0.16 0.10 0.18 -0.75 4.34 3.70 2jrpA6 ALA 25 HB3 -0.02 0.06 -0.00 -0.04 1.41 1.41 2jrpA6 LYS 26 H -0.27 -0.01 -0.28 -0.55 8.42 7.31 2jrpA6 LYS 26 HA -0.21 0.21 0.91 -0.75 4.32 4.48 2jrpA6 LYS 26 HB2 -0.18 0.17 -0.17 -0.04 1.87 1.65 2jrpA6 LYS 26 HB3 -0.25 -0.15 -0.00 -0.04 1.79 1.35 2jrpA6 LYS 26 HG2 -0.87 -0.01 -0.35 -0.04 1.46 0.19 2jrpA6 LYS 26 HG3 -0.32 0.06 -0.03 -0.04 1.46 1.13 2jrpA6 LYS 26 HD2 -0.15 0.04 -0.04 -0.04 1.69 1.50 2jrpA6 LYS 26 HD3 -0.20 -0.09 -0.05 -0.04 1.68 1.30 2jrpA6 LYS 26 HE2 -0.60 -0.02 -0.10 -0.04 2.99 2.23 2jrpA6 LYS 26 HE3 -0.20 0.04 -0.04 -0.04 2.99 2.74 2jrpA6 ASP 27 H -0.19 0.23 0.12 -0.55 8.40 8.01 2jrpA6 ASP 27 HA -0.12 0.29 1.11 -0.75 4.63 5.16 2jrpA6 ASP 27 HB2 0.05 -0.01 -0.33 -0.04 2.71 2.38 2jrpA6 ASP 27 HB3 0.10 -0.05 -0.10 -0.04 2.70 2.60 2jrpA6 PHE 28 H 0.18 0.73 0.26 -0.55 8.34 8.96 2jrpA6 PHE 28 HA 0.01 0.16 0.86 -0.75 4.62 4.89 2jrpA6 PHE 28 HB2 0.01 -0.02 0.10 -0.04 3.15 3.19 2jrpA6 PHE 28 HB3 0.01 0.04 -0.06 -0.04 3.06 3.01 2jrpA6 PHE 28 HD2 -0.01 0.08 -0.00 -0.04 7.28 7.31 2jrpA6 PHE 28 HE2 -0.03 -0.04 -0.02 -0.04 7.38 7.25 2jrpA6 PHE 28 HZ -0.03 -0.06 -0.02 -0.04 7.32 7.18 2jrpA6 SER 29 H 0.10 0.20 0.14 -0.55 8.46 8.36 2jrpA6 SER 29 HA 0.09 0.07 0.78 -0.75 4.49 4.68 2jrpA6 SER 29 HB2 0.05 -0.00 0.07 -0.04 3.95 4.03 2jrpA6 SER 29 HB3 0.07 0.01 0.16 -0.04 3.93 4.13 2jrpA6 LEU 30 H 0.09 0.25 0.25 -0.55 8.37 8.41 2jrpA6 LEU 30 HA 0.10 0.14 0.83 -0.75 4.35 4.67 2jrpA6 LEU 30 HB2 0.07 0.16 0.09 -0.04 1.64 1.92 2jrpA6 LEU 30 HB3 0.16 -0.01 -0.14 -0.04 1.64 1.61 2jrpA6 LEU 30 HG 0.07 0.01 -0.10 -0.04 1.64 1.58 2jrpA6 LEU 30 HD13 -0.03 0.01 -0.13 -0.04 0.93 0.75 2jrpA6 LEU 30 HD23 0.06 -0.01 -0.35 -0.04 0.89 0.55 2jrpA6 GLN 31 H 0.10 0.81 0.27 -0.55 8.47 9.10 2jrpA6 GLN 31 HA 0.07 0.14 0.97 -0.75 4.36 4.78 2jrpA6 GLN 31 HB2 -0.04 -0.01 -0.09 -0.04 2.15 1.97 2jrpA6 GLN 31 HB3 -0.05 0.02 0.04 -0.04 2.02 1.98 2jrpA6 GLN 31 HG2 -0.32 0.05 -0.38 -0.04 2.40 1.72 2jrpA6 GLN 31 HG3 -0.63 -0.02 -0.04 -0.04 2.39 1.67 2jrpA6 GLN 31 HE21 -0.50 -0.00 -0.06 -0.04 6.97 6.37 2jrpA6 GLN 31 HE22 -0.14 -0.01 -0.06 -0.04 7.69 7.45 2jrpA6 ALA 32 H 0.13 0.15 0.08 -0.55 8.40 8.21 2jrpA6 ALA 32 HA -0.21 0.07 0.46 -0.75 4.34 3.90 2jrpA6 ALA 32 HB3 0.25 0.01 0.11 -0.04 1.41 1.74 2jrpA6 LEU 33 H -0.21 0.40 0.13 -0.55 8.37 8.14 2jrpA6 LEU 33 HA -0.11 0.16 0.80 -0.75 4.35 4.45 2jrpA6 LEU 33 HB2 -0.11 0.03 -0.12 -0.04 1.64 1.39 2jrpA6 LEU 33 HB3 -0.08 0.05 -0.02 -0.04 1.64 1.55 2jrpA6 LEU 33 HG -0.04 -0.07 0.08 -0.04 1.64 1.56 2jrpA6 LEU 33 HD13 -0.08 0.00 -0.06 -0.04 0.93 0.75 2jrpA6 LEU 33 HD23 -0.05 0.00 -0.09 -0.04 0.89 0.71 2jrpA6 CYS 34 H -0.02 0.27 0.12 -0.55 8.50 8.31 2jrpA6 CYS 34 HA -0.06 0.14 0.68 -0.75 4.58 4.59 2jrpA6 CYS 34 HB2 0.05 0.51 0.16 -0.04 2.97 3.65 2jrpA6 CYS 34 HB3 -0.03 -0.22 -0.02 -0.04 2.97 2.66 2jrpA6 PRO 35 HA -0.04 0.13 0.54 -0.51 4.44 4.56 2jrpA6 PRO 35 HB2 -0.03 0.04 0.03 -0.04 2.28 2.27 2jrpA6 PRO 35 HB3 -0.04 0.05 0.11 -0.04 2.02 2.10 2jrpA6 PRO 35 HG2 -0.04 -0.01 0.07 -0.04 2.03 2.01 2jrpA6 PRO 35 HG3 -0.04 0.29 0.14 -0.04 2.03 2.38 2jrpA6 PRO 35 HD2 -0.06 0.04 0.30 -0.04 3.68 3.92 2jrpA6 PRO 35 HD3 -0.08 0.10 0.35 -0.04 3.65 3.97 2jrpA6 ASP 36 H -0.05 0.06 -0.24 -0.55 8.40 7.62 2jrpA6 ASP 36 HA -0.05 0.17 0.61 -0.75 4.63 4.60 2jrpA6 ASP 36 HB2 -0.05 0.02 0.06 -0.04 2.71 2.69 2jrpA6 ASP 36 HB3 -0.04 -0.04 0.02 -0.04 2.70 2.59 2jrpA6 CYS 37 H -0.06 0.02 -0.57 -0.55 8.50 7.34 2jrpA6 CYS 37 HA -0.11 0.08 0.41 -0.75 4.58 4.21 2jrpA6 CYS 37 HB2 -0.53 -0.02 -0.02 -0.04 2.97 2.37 2jrpA6 CYS 37 HB3 -0.24 0.19 -0.01 -0.04 2.97 2.86 2jrpA6 ARG 38 H -0.05 0.16 -0.04 -0.55 8.46 7.97 2jrpA6 ARG 38 HA -0.00 0.07 0.60 -0.75 4.34 4.25 2jrpA6 ARG 38 HB2 -0.04 -0.03 0.18 -0.04 1.90 1.98 2jrpA6 ARG 38 HB3 -0.03 -0.01 0.13 -0.04 1.80 1.85 2jrpA6 ARG 38 HG2 -0.04 -0.03 -0.04 -0.04 1.67 1.53 2jrpA6 ARG 38 HG3 -0.04 0.07 0.04 -0.04 1.67 1.70 2jrpA6 ARG 38 HD2 -0.03 -0.00 0.02 -0.04 3.22 3.16 2jrpA6 ARG 38 HD3 -0.04 -0.02 0.01 -0.04 3.22 3.13 2jrpA6 GLN 39 H 0.13 0.60 0.23 -0.55 8.47 8.89 2jrpA6 GLN 39 HA 0.03 0.12 0.47 -0.75 4.36 4.22 2jrpA6 GLN 39 HB2 0.35 -0.01 -0.11 -0.04 2.15 2.35 2jrpA6 GLN 39 HB3 0.14 0.05 0.08 -0.04 2.02 2.24 2jrpA6 GLN 39 HG2 -0.01 -0.07 -0.49 -0.04 2.40 1.80 2jrpA6 GLN 39 HG3 0.02 -0.03 -0.08 -0.04 2.39 2.26 2jrpA6 GLN 39 HE21 -0.02 -0.05 -0.03 -0.04 6.97 6.83 2jrpA6 GLN 39 HE22 -0.02 -0.05 0.05 -0.04 7.69 7.62 2jrpA6 PRO 40 HA -0.07 -0.03 0.43 -0.51 4.44 4.26 2jrpA6 PRO 40 HB2 -0.03 0.03 0.11 -0.04 2.28 2.35 2jrpA6 PRO 40 HB3 -0.02 0.03 0.10 -0.04 2.02 2.08 2jrpA6 PRO 40 HG2 -0.01 0.03 0.09 -0.04 2.03 2.10 2jrpA6 PRO 40 HG3 -0.03 0.04 0.08 -0.04 2.03 2.08 2jrpA6 PRO 40 HD2 0.03 0.10 0.19 -0.04 3.68 3.96 2jrpA6 PRO 40 HD3 -0.00 0.13 0.16 -0.04 3.65 3.89 2jrpA6 LEU 41 H -0.10 0.07 0.18 -0.55 8.37 7.98 2jrpA6 LEU 41 HA -0.56 0.14 0.44 -0.75 4.35 3.61 2jrpA6 LEU 41 HB2 0.13 -0.01 -0.14 -0.04 1.64 1.58 2jrpA6 LEU 41 HB3 -0.05 -0.18 -0.15 -0.04 1.64 1.22 2jrpA6 LEU 41 HG -0.08 0.10 0.11 -0.04 1.64 1.73 2jrpA6 LEU 41 HD13 0.01 -0.06 -0.31 -0.04 0.93 0.53 2jrpA6 LEU 41 HD23 -0.04 -0.01 -0.01 -0.04 0.89 0.79 2jrpA6 GLN 42 H -0.10 0.05 -0.11 -0.55 8.47 7.77 2jrpA6 GLN 42 HA -0.02 0.16 0.72 -0.75 4.36 4.46 2jrpA6 GLN 42 HB2 -0.04 -0.08 0.12 -0.04 2.15 2.11 2jrpA6 GLN 42 HB3 0.02 0.10 0.16 -0.04 2.02 2.26 2jrpA6 GLN 42 HG2 -0.01 0.07 0.05 -0.04 2.40 2.46 2jrpA6 GLN 42 HG3 0.01 -0.07 0.06 -0.04 2.39 2.34 2jrpA6 GLN 42 HE21 0.02 -0.07 -0.09 -0.04 6.97 6.79 2jrpA6 GLN 42 HE22 0.00 0.10 -0.11 -0.04 7.69 7.64 2jrpA6 VAL 43 H 0.02 0.20 0.14 -0.55 8.24 8.05 2jrpA6 VAL 43 HA -0.17 0.13 0.54 -0.75 4.13 3.88 2jrpA6 VAL 43 HB -0.01 -0.02 0.20 -0.04 2.12 2.24 2jrpA6 VAL 43 HG13 -0.20 -0.01 -0.14 -0.04 0.97 0.59 2jrpA6 VAL 43 HG23 0.18 0.02 0.01 -0.04 0.95 1.12 2jrpA6 LEU 44 H -0.14 0.70 0.42 -0.55 8.37 8.81 2jrpA6 LEU 44 HA -0.03 0.11 0.67 -0.75 4.35 4.35 2jrpA6 LEU 44 HB2 -0.02 -0.10 0.14 -0.04 1.64 1.61 2jrpA6 LEU 44 HB3 -0.01 0.01 -0.03 -0.04 1.64 1.57 2jrpA6 LEU 44 HG 0.06 0.17 0.02 -0.04 1.64 1.86 2jrpA6 LEU 44 HD13 0.12 -0.02 -0.08 -0.04 0.93 0.92 2jrpA6 LEU 44 HD23 0.03 0.00 -0.13 -0.04 0.89 0.76 2jrpA6 LYS 45 H -0.04 0.27 0.21 -0.55 8.42 8.30 2jrpA6 LYS 45 HA -0.06 0.08 0.88 -0.75 4.32 4.47 2jrpA6 LYS 45 HB2 -0.04 -0.00 0.04 -0.04 1.87 1.82 2jrpA6 LYS 45 HB3 -0.02 0.02 0.17 -0.04 1.79 1.91 2jrpA6 LYS 45 HG2 -0.02 0.08 -0.29 -0.04 1.46 1.18 2jrpA6 LYS 45 HG3 -0.03 -0.04 -0.08 -0.04 1.46 1.27 2jrpA6 LYS 45 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.61 2jrpA6 LYS 45 HD3 -0.01 0.02 -0.07 -0.04 1.68 1.57 2jrpA6 LYS 45 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2jrpA6 LYS 45 HE3 -0.02 -0.02 -0.05 -0.04 2.99 2.86 2jrpA6 ALA 46 H -0.03 0.51 0.24 -0.55 8.40 8.57 2jrpA6 ALA 46 HA -0.02 0.17 0.71 -0.75 4.34 4.44 2jrpA6 ALA 46 HB3 -0.02 -0.03 0.09 -0.04 1.41 1.41 2jrpA6 CYS 47 H -0.02 -0.01 0.14 -0.55 8.50 8.06 2jrpA6 CYS 47 HA -0.01 0.28 0.90 -0.75 4.58 5.00 2jrpA6 CYS 47 HB2 -0.01 -0.15 0.17 -0.04 2.97 2.94 2jrpA6 CYS 47 HB3 -0.01 0.06 0.05 -0.04 2.97 3.03 2jrpA6 GLY 48 H -0.01 0.10 0.14 -0.55 8.43 8.11 2jrpA6 GLY 48 HA2 -0.01 0.27 0.90 -0.51 4.01 4.67 2jrpA6 GLY 48 HA3 -0.01 0.03 0.38 -0.51 4.01 3.90 2jrpA6 ALA 49 H -0.02 0.12 -0.13 -0.55 8.40 7.83 2jrpA6 ALA 49 HA -0.01 0.17 0.53 -0.75 4.34 4.28 2jrpA6 ALA 49 HB3 -0.01 0.04 -0.03 -0.04 1.41 1.37 2jrpA6 VAL 50 H -0.02 0.29 0.18 -0.55 8.24 8.14 2jrpA6 VAL 50 HA -0.08 0.23 1.03 -0.75 4.13 4.55 2jrpA6 VAL 50 HB -0.07 -0.02 -0.17 -0.04 2.12 1.82 2jrpA6 VAL 50 HG13 -0.06 -0.00 -0.05 -0.04 0.97 0.82 2jrpA6 VAL 50 HG23 -0.25 0.03 -0.24 -0.04 0.95 0.44 2jrpA6 ASP 51 H -0.15 0.75 0.34 -0.55 8.40 8.80 2jrpA6 ASP 51 HA -0.03 0.20 0.85 -0.75 4.63 4.90 2jrpA6 ASP 51 HB2 -0.01 -0.01 -0.13 -0.04 2.71 2.52 2jrpA6 ASP 51 HB3 -0.01 -0.00 -0.02 -0.04 2.70 2.63 2jrpA6 TYR 52 H 0.21 0.20 0.10 -0.55 8.29 8.25 2jrpA6 TYR 52 HA 0.05 0.27 0.94 -0.75 4.56 5.07 2jrpA6 TYR 52 HB2 0.04 -0.03 0.18 -0.04 3.06 3.21 2jrpA6 TYR 52 HB3 -0.00 -0.02 -0.03 -0.04 2.98 2.89 2jrpA6 TYR 52 HD2 0.04 -0.04 -0.10 -0.04 7.15 7.01 2jrpA6 TYR 52 HE2 0.04 0.04 -0.05 -0.04 6.85 6.84 2jrpA6 PHE 53 H 0.16 0.66 0.18 -0.55 8.34 8.78 2jrpA6 PHE 53 HA 0.03 0.11 0.80 -0.75 4.62 4.82 2jrpA6 PHE 53 HB2 0.03 0.00 -0.36 -0.04 3.15 2.78 2jrpA6 PHE 53 HB3 0.01 0.01 -0.09 -0.04 3.06 2.95 2jrpA6 PHE 53 HD2 0.02 0.02 -0.18 -0.04 7.28 7.10 2jrpA6 PHE 53 HE2 0.02 0.06 0.01 -0.04 7.38 7.43 2jrpA6 PHE 53 HZ 0.02 0.06 0.08 -0.04 7.32 7.44 2jrpA6 CYS 54 H -0.59 0.18 0.04 -0.55 8.50 7.58 2jrpA6 CYS 54 HA -0.08 0.10 0.53 -0.75 4.58 4.37 2jrpA6 CYS 54 HB2 -0.27 0.00 -0.28 -0.04 2.97 2.38 2jrpA6 CYS 54 HB3 -0.04 -0.20 -0.23 -0.04 2.97 2.46 2jrpA6 GLN 55 H 0.03 0.26 0.19 -0.55 8.47 8.40 2jrpA6 GLN 55 HA 0.11 0.16 0.83 -0.75 4.36 4.71 2jrpA6 GLN 55 HB2 0.05 -0.01 0.16 -0.04 2.15 2.31 2jrpA6 GLN 55 HB3 0.06 0.02 0.02 -0.04 2.02 2.09 2jrpA6 GLN 55 HG2 0.19 0.00 -0.04 -0.04 2.40 2.50 2jrpA6 GLN 55 HG3 0.14 0.07 -0.02 -0.04 2.39 2.54 2jrpA6 GLN 55 HE21 0.03 0.02 -0.02 -0.04 6.97 6.96 2jrpA6 GLN 55 HE22 0.06 0.00 -0.04 -0.04 7.69 7.68 2jrpA6 ASN 56 H 0.02 0.21 0.11 -0.55 8.53 8.32 2jrpA6 ASN 56 HA 0.01 0.09 0.56 -0.75 4.76 4.66 2jrpA6 ASN 56 HB2 0.02 0.00 -0.01 -0.04 2.88 2.85 2jrpA6 ASN 56 HB3 0.01 0.02 0.01 -0.04 2.79 2.79 2jrpA6 ASN 56 HD21 0.01 -0.06 0.07 -0.04 7.03 7.01 2jrpA6 ASN 56 HD22 0.02 0.01 0.01 -0.04 7.74 7.74 2jrpA6 GLY 57 H 0.01 0.13 0.07 -0.55 8.43 8.10 2jrpA6 GLY 57 HA2 0.02 0.06 0.28 -0.51 4.01 3.86 2jrpA6 GLY 57 HA3 0.03 0.15 0.39 -0.51 4.01 4.08 2jrpA6 HIS 58 H 0.04 -0.04 -0.14 -0.55 8.41 7.72 2jrpA6 HIS 58 HA -0.04 0.14 0.33 -0.75 4.63 4.31 2jrpA6 HIS 58 HB2 -0.04 0.16 -0.35 -0.04 3.26 2.99 2jrpA6 HIS 58 HB3 -0.08 -0.20 -0.09 -0.04 3.20 2.79 2jrpA6 HIS 58 HD2 -0.02 0.05 0.05 -0.04 6.97 7.00 2jrpA6 HIS 58 HE1 -0.05 0.19 0.02 -0.04 7.75 7.87 2jrpA6 GLY 59 H 0.03 0.02 -0.15 -0.55 8.43 7.78 2jrpA6 GLY 59 HA2 -0.06 -0.04 0.30 -0.51 4.01 3.70 2jrpA6 GLY 59 HA3 -0.09 0.28 0.78 -0.51 4.01 4.47 2jrpA6 LEU 60 H -0.09 0.09 0.10 -0.55 8.37 7.92 2jrpA6 LEU 60 HA -0.49 -0.04 0.44 -0.75 4.35 3.50 2jrpA6 LEU 60 HB2 -0.19 0.02 0.14 -0.04 1.64 1.57 2jrpA6 LEU 60 HB3 -0.12 0.11 0.17 -0.04 1.64 1.76 2jrpA6 LEU 60 HG -0.01 -0.01 -0.28 -0.04 1.64 1.30 2jrpA6 LEU 60 HD13 0.08 0.01 -0.02 -0.04 0.93 0.96 2jrpA6 LEU 60 HD23 -0.02 -0.02 0.05 -0.04 0.89 0.86 2jrpA6 ILE 61 H -0.46 0.13 0.22 -0.55 8.25 7.58 2jrpA6 ILE 61 HA -0.02 0.21 0.85 -0.75 4.18 4.46 2jrpA6 ILE 61 HB 0.02 0.02 -0.23 -0.04 1.89 1.66 2jrpA6 ILE 61 HG12 -0.07 -0.05 -0.03 -0.04 1.49 1.30 2jrpA6 ILE 61 HG13 -0.13 0.22 -0.30 -0.04 1.21 0.96 2jrpA6 ILE 61 HG23 -0.02 0.00 0.05 -0.04 0.93 0.92 2jrpA6 ILE 61 HD13 -0.27 -0.02 0.03 -0.04 0.88 0.58 2jrpA6 SER 62 H 0.05 0.20 0.10 -0.55 8.46 8.26 2jrpA6 SER 62 HA 0.13 0.12 0.80 -0.75 4.49 4.79 2jrpA6 SER 62 HB2 0.05 0.01 0.19 -0.04 3.95 4.16 2jrpA6 SER 62 HB3 0.06 0.01 0.10 -0.04 3.93 4.06 2jrpA6 LYS 63 H 0.15 0.24 0.15 -0.55 8.42 8.40 2jrpA6 LYS 63 HA 0.17 0.10 0.11 -0.75 4.32 3.94 2jrpA6 LYS 63 HB2 0.14 0.03 0.12 -0.04 1.87 2.13 2jrpA6 LYS 63 HB3 0.11 0.05 0.10 -0.04 1.79 2.01 2jrpA6 LYS 63 HG2 0.02 -0.05 -0.01 -0.04 1.46 1.38 2jrpA6 LYS 63 HG3 0.06 0.04 -0.13 -0.04 1.46 1.39 2jrpA6 LYS 63 HD2 -0.24 0.01 0.01 -0.04 1.69 1.43 2jrpA6 LYS 63 HD3 -0.08 0.02 -0.02 -0.04 1.68 1.56 2jrpA6 LYS 63 HE2 -0.20 -0.01 -0.00 -0.04 2.99 2.74 2jrpA6 LYS 63 HE3 -0.28 0.00 -0.03 -0.04 2.99 2.64 2jrpA6 LYS 64 H 0.09 -0.02 -0.61 -0.55 8.42 7.33 2jrpA6 LYS 64 HA 0.13 0.17 0.74 -0.75 4.32 4.62 2jrpA6 LYS 64 HB2 0.06 -0.02 -0.01 -0.04 1.87 1.86 2jrpA6 LYS 64 HB3 0.07 0.07 0.06 -0.04 1.79 1.94 2jrpA6 LYS 64 HG2 0.05 0.06 0.01 -0.04 1.46 1.54 2jrpA6 LYS 64 HG3 0.05 -0.11 -0.02 -0.04 1.46 1.34 2jrpA6 LYS 64 HD2 0.04 -0.01 -0.00 -0.04 1.69 1.67 2jrpA6 LYS 64 HD3 0.04 0.05 0.01 -0.04 1.68 1.73 2jrpA6 LYS 64 HE2 0.02 0.02 -0.00 -0.04 2.99 2.99 2jrpA6 LYS 64 HE3 0.03 -0.04 -0.01 -0.04 2.99 2.93 2jrpA6 ARG 65 H 0.07 0.48 -0.12 -0.55 8.46 8.34 2jrpA6 ARG 65 HA 0.06 0.25 0.76 -0.75 4.34 4.66 2jrpA6 ARG 65 HB2 0.04 -0.06 -0.03 -0.04 1.90 1.80 2jrpA6 ARG 65 HB3 0.02 -0.01 0.13 -0.04 1.80 1.90 2jrpA6 ARG 65 HG2 0.00 -0.00 0.16 -0.04 1.67 1.79 2jrpA6 ARG 65 HG3 0.03 0.05 0.05 -0.04 1.67 1.76 2jrpA6 ARG 65 HD2 0.02 -0.01 0.02 -0.04 3.22 3.21 2jrpA6 ARG 65 HD3 0.01 -0.05 0.05 -0.04 3.22 3.19 2jrpA6 VAL 66 H 0.00 0.12 -0.43 -0.55 8.24 7.38 2jrpA6 VAL 66 HA -0.17 0.04 0.56 -0.75 4.13 3.80 2jrpA6 VAL 66 HB -1.38 0.02 -0.02 -0.04 2.12 0.69 2jrpA6 VAL 66 HG13 -0.45 -0.01 -0.11 -0.04 0.97 0.36 2jrpA6 VAL 66 HG23 0.00 -0.01 -0.02 -0.04 0.95 0.89 2jrpA6 ASN 67 H -0.21 0.49 0.27 -0.55 8.53 8.53 2jrpA6 ASN 67 HA -0.07 0.14 0.58 -0.75 4.76 4.65 2jrpA6 ASN 67 HB2 -0.07 -0.01 0.01 -0.04 2.88 2.76 2jrpA6 ASN 67 HB3 -0.09 -0.05 -0.04 -0.04 2.79 2.57 2jrpA6 ASN 67 HD21 -0.01 0.06 -0.05 -0.04 7.03 6.99 2jrpA6 ASN 67 HD22 -0.01 -0.02 -0.13 -0.04 7.74 7.54 2jrpA6 PHE 68 H -0.01 0.46 0.06 -0.55 8.34 8.30 2jrpA6 PHE 68 HA 0.01 0.17 0.55 -0.75 4.62 4.60 2jrpA6 PHE 68 HB2 0.02 0.02 0.13 -0.04 3.15 3.27 2jrpA6 PHE 68 HB3 0.03 -0.03 -0.09 -0.04 3.06 2.93 2jrpA6 PHE 68 HD2 0.04 0.04 -0.13 -0.04 7.28 7.18 2jrpA6 PHE 68 HE2 0.07 0.01 -0.02 -0.04 7.38 7.40 2jrpA6 PHE 68 HZ 0.07 0.03 0.03 -0.04 7.32 7.41 2jrpA6 VAL 69 H 0.06 0.58 0.31 -0.55 8.24 8.64 2jrpA6 VAL 69 HA 0.04 0.16 0.87 -0.75 4.13 4.45 2jrpA6 VAL 69 HB 0.01 0.01 0.03 -0.04 2.12 2.13 2jrpA6 VAL 69 HG13 -0.00 0.02 -0.16 -0.04 0.97 0.78 2jrpA6 VAL 69 HG23 -0.01 0.03 -0.06 -0.04 0.95 0.86 2jrpA6 ILE 70 H 0.02 0.14 0.10 -0.55 8.25 7.96 2jrpA6 ILE 70 HA 0.07 0.11 0.58 -0.75 4.18 4.18 2jrpA6 ILE 70 HB 0.01 -0.02 0.10 -0.04 1.89 1.94 2jrpA6 ILE 70 HG12 -0.04 0.02 -0.08 -0.04 1.49 1.34 2jrpA6 ILE 70 HG13 -0.04 -0.00 0.03 -0.04 1.21 1.16 2jrpA6 ILE 70 HG23 0.12 0.01 -0.18 -0.04 0.93 0.84 2jrpA6 ILE 70 HD13 -0.24 0.00 -0.02 -0.04 0.88 0.58 2jrpA6 SER 71 H 0.08 0.55 0.29 -0.55 8.46 8.83 2jrpA6 SER 71 HA 0.02 0.04 0.33 -0.75 4.49 4.13 2jrpA6 SER 71 HB2 0.05 0.00 -0.06 -0.04 3.95 3.91 2jrpA6 SER 71 HB3 0.06 -0.04 0.14 -0.04 3.93 4.04 2jrpA6 ASP 72 H 0.03 0.26 0.28 -0.55 8.40 8.42 2jrpA6 ASP 72 HA 0.05 0.10 0.71 -0.75 4.63 4.73 2jrpA6 ASP 72 HB2 0.04 0.09 0.06 -0.04 2.71 2.85 2jrpA6 ASP 72 HB3 0.05 -0.16 0.07 -0.04 2.70 2.62 2jrpA6 GLN 73 H 0.04 0.17 0.12 -0.55 8.47 8.25 2jrpA6 GLN 73 HA 0.04 0.22 0.68 -0.75 4.36 4.54 2jrpA6 GLN 73 HB2 0.04 -0.00 0.07 -0.04 2.15 2.21 2jrpA6 GLN 73 HB3 0.04 0.00 0.15 -0.04 2.02 2.17 2jrpA6 GLN 73 HG2 0.04 0.05 -0.06 -0.04 2.40 2.38 2jrpA6 GLN 73 HG3 0.04 0.02 -0.04 -0.04 2.39 2.37 2jrpA6 GLN 73 HE21 0.03 -0.00 0.02 -0.04 6.97 6.97 2jrpA6 GLN 73 HE22 0.02 -0.00 0.01 -0.04 7.69 7.67 2jrpA6 LEU 74 H 0.05 0.01 -0.38 -0.55 8.37 7.50 2jrpA6 LEU 74 HA 0.08 0.13 0.61 -0.75 4.35 4.42 2jrpA6 LEU 74 HB2 0.06 -0.00 0.09 -0.04 1.64 1.76 2jrpA6 LEU 74 HB3 0.07 0.08 -0.01 -0.04 1.64 1.74 2jrpA6 LEU 74 HG 0.05 -0.12 -0.01 -0.04 1.64 1.51 2jrpA6 LEU 74 HD13 0.04 0.01 -0.01 -0.04 0.93 0.93 2jrpA6 LEU 74 HD23 0.07 0.03 -0.07 -0.04 0.89 0.87 2jrpA6 GLU 75 H 0.06 0.42 -0.13 -0.55 8.60 8.40 2jrpA6 GLU 75 HA -0.03 0.11 0.37 -0.75 4.29 3.99 2jrpA6 GLU 75 HB2 -0.08 -0.07 0.11 -0.04 2.09 2.01 2jrpA6 GLU 75 HB3 -0.17 0.00 -0.00 -0.04 1.99 1.77 2jrpA6 GLU 75 HG2 -0.02 0.03 -0.06 -0.04 2.34 2.25 2jrpA6 GLU 75 HG3 0.03 0.11 -0.10 -0.04 2.34 2.33 2jrpA6 HIS 76 H 0.09 0.09 0.01 -0.55 8.41 8.05 2jrpA6 HIS 76 HA -0.01 0.06 0.64 -0.75 4.63 4.57 2jrpA6 HIS 76 HB2 -0.11 -0.02 0.17 -0.04 3.26 3.26 2jrpA6 HIS 76 HB3 -0.13 0.17 0.08 -0.04 3.20 3.28 2jrpA6 HIS 76 HD2 0.01 0.02 0.03 -0.04 6.97 6.98 2jrpA6 HIS 76 HE1 0.02 0.00 0.01 -0.04 7.75 7.74 2jrpA6 HIS 77 H 0.11 0.21 0.20 -0.55 8.41 8.38 2jrpA6 HIS 77 HA -0.00 0.11 0.33 -0.75 4.63 4.31 2jrpA6 HIS 77 HB2 -0.00 0.11 0.07 -0.04 3.26 3.40 2jrpA6 HIS 77 HB3 0.02 -0.03 0.02 -0.04 3.20 3.17 2jrpA6 HIS 77 HD2 0.04 -0.03 -0.04 -0.04 6.97 6.90 2jrpA6 HIS 77 HE1 0.02 -0.01 0.01 -0.04 7.75 7.72 2jrpA6 HIS 78 H 0.10 0.04 -0.20 -0.55 8.41 7.80 2jrpA6 HIS 78 HA 0.00 0.15 0.87 -0.75 4.63 4.90 2jrpA6 HIS 78 HB2 0.05 0.02 -0.05 -0.04 3.26 3.24 2jrpA6 HIS 78 HB3 0.02 -0.01 0.05 -0.04 3.20 3.22 2jrpA6 HIS 78 HD2 0.02 0.05 -0.29 -0.04 6.97 6.70 2jrpA6 HIS 78 HE1 0.02 -0.01 -0.10 -0.04 7.75 7.61 2jrpA6 HIS 79 H -0.30 0.10 -0.01 -0.55 8.41 7.66 2jrpA6 HIS 79 HA -0.02 0.23 0.94 -0.75 4.63 5.03 2jrpA6 HIS 79 HB2 -0.08 -0.04 0.14 -0.04 3.26 3.25 2jrpA6 HIS 79 HB3 -0.02 0.01 0.03 -0.04 3.20 3.18 2jrpA6 HIS 79 HD2 -0.01 -0.03 0.01 -0.04 6.97 6.89 2jrpA6 HIS 79 HE1 -0.02 -0.02 -0.06 -0.04 7.75 7.61 2jrpA6 HIS 80 H 0.00 0.22 0.15 -0.55 8.41 8.24 2jrpA6 HIS 80 HA -0.04 0.13 0.71 -0.75 4.63 4.67 2jrpA6 HIS 80 HB2 0.01 0.11 -0.29 -0.04 3.26 3.04 2jrpA6 HIS 80 HB3 -0.02 -0.01 -0.02 -0.04 3.20 3.10 2jrpA6 HIS 80 HD2 0.03 0.05 0.03 -0.04 6.97 7.03 2jrpA6 HIS 80 HE1 0.02 0.04 -0.03 -0.04 7.75 7.74 2jrpA6 HIS 81 H -0.32 0.21 0.04 -0.55 8.41 7.80 2jrpA6 HIS 81 HA -0.03 0.25 0.76 -0.75 4.63 4.87 2jrpA6 HIS 81 HB2 -0.04 0.01 0.00 -0.04 3.26 3.20 2jrpA6 HIS 81 HB3 -0.10 0.02 0.09 -0.04 3.20 3.16 2jrpA6 HIS 81 HD2 -0.01 -0.00 0.03 -0.04 6.97 6.94 2jrpA6 HIS 81 HE1 0.01 0.01 0.01 -0.04 7.75 7.74