============================================================================= 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 18.927 10.079 -1.028 -99.200 -91.000 HIS 10 0.900 14.658 15.635 -1.592 -99.200 -91.000 HIS 20 0.900 2.062 15.368 -2.714 -99.200 -91.000 PHE 28 1.000 4.987 7.648 -5.681 -99.200 -91.000 TYR 52 0.840 -5.864 -1.435 0.177 -99.200 -91.000 PHE 53 1.000 -6.230 -5.213 10.266 -99.200 -91.000 HIS 58 0.900 -4.083 -14.767 6.122 -99.200 -91.000 PHE 68 1.000 0.973 0.156 5.736 -99.200 -91.000 HIS 76 0.900 -6.200 -0.738 -10.336 -99.200 -91.000 HIS 77 0.900 -8.364 -4.375 -16.124 -99.200 -91.000 HIS 78 0.900 -14.543 0.855 -17.679 -99.200 -91.000 HIS 79 0.900 -16.386 -5.462 -12.681 -99.200 -91.000 HIS 80 0.900 -19.963 0.665 -13.178 -99.200 -91.000 HIS 81 0.900 -26.595 -5.475 -16.484 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jrpA19 MET 1 HA 0.01 -0.04 0.20 -0.75 4.52 3.94 2jrpA19 MET 1 HB2 0.01 0.00 0.07 -0.04 2.15 2.19 2jrpA19 MET 1 HB3 0.00 -0.12 0.16 -0.04 2.03 2.03 2jrpA19 MET 1 HG2 0.00 -0.00 0.01 -0.04 2.63 2.60 2jrpA19 MET 1 HG3 0.00 0.03 -0.12 -0.04 2.56 2.43 2jrpA19 MET 1 HE3 0.01 -0.00 -0.04 -0.04 2.10 2.03 2jrpA19 GLU 2 H -0.00 0.22 0.10 -0.55 8.60 8.37 2jrpA19 GLU 2 HA -0.02 0.03 0.38 -0.75 4.29 3.92 2jrpA19 GLU 2 HB2 -0.01 0.29 0.06 -0.04 2.09 2.39 2jrpA19 GLU 2 HB3 -0.01 -0.07 -0.17 -0.04 1.99 1.70 2jrpA19 GLU 2 HG2 -0.02 0.01 0.01 -0.04 2.34 2.29 2jrpA19 GLU 2 HG3 -0.02 0.04 -0.17 -0.04 2.34 2.14 2jrpA19 ILE 3 H -0.03 0.17 0.15 -0.55 8.25 8.00 2jrpA19 ILE 3 HA -0.05 0.19 0.95 -0.75 4.18 4.52 2jrpA19 ILE 3 HB -0.08 -0.02 -0.04 -0.04 1.89 1.71 2jrpA19 ILE 3 HG12 -0.04 0.01 0.16 -0.04 1.49 1.58 2jrpA19 ILE 3 HG13 -0.03 -0.08 0.19 -0.04 1.21 1.25 2jrpA19 ILE 3 HG23 -0.03 0.02 -0.06 -0.04 0.93 0.82 2jrpA19 ILE 3 HD13 -0.03 0.00 -0.06 -0.04 0.88 0.75 2jrpA19 THR 4 H -0.09 0.32 0.09 -0.55 8.28 8.05 2jrpA19 THR 4 HA -0.05 0.02 0.61 -0.75 4.39 4.22 2jrpA19 THR 4 HB -0.01 0.04 -0.17 -0.04 4.32 4.14 2jrpA19 THR 4 HG23 0.01 0.04 -0.12 -0.04 1.22 1.11 2jrpA19 CYS 5 H -0.03 0.16 0.06 -0.55 8.50 8.14 2jrpA19 CYS 5 HA -0.19 0.16 0.51 -0.75 4.58 4.31 2jrpA19 CYS 5 HB2 0.08 0.04 0.16 -0.04 2.97 3.21 2jrpA19 CYS 5 HB3 0.05 0.00 0.21 -0.04 2.97 3.20 2jrpA19 PRO 6 HA -0.00 0.13 0.17 -0.51 4.44 4.23 2jrpA19 PRO 6 HB2 0.01 0.04 0.08 -0.04 2.28 2.36 2jrpA19 PRO 6 HB3 -0.02 0.07 0.11 -0.04 2.02 2.14 2jrpA19 PRO 6 HG2 0.04 0.02 -0.02 -0.04 2.03 2.02 2jrpA19 PRO 6 HG3 -0.00 0.06 0.06 -0.04 2.03 2.10 2jrpA19 PRO 6 HD2 0.01 0.03 0.17 -0.04 3.68 3.86 2jrpA19 PRO 6 HD3 -0.16 0.23 0.24 -0.04 3.65 3.92 2jrpA19 VAL 7 H 0.04 -0.09 -0.91 -0.55 8.24 6.74 2jrpA19 VAL 7 HA 0.04 0.22 0.73 -0.75 4.13 4.36 2jrpA19 VAL 7 HB 0.03 0.02 0.10 -0.04 2.12 2.23 2jrpA19 VAL 7 HG13 0.03 0.00 -0.19 -0.04 0.97 0.77 2jrpA19 VAL 7 HG23 0.05 -0.02 -0.16 -0.04 0.95 0.78 2jrpA19 CYS 8 H 0.06 0.32 -0.26 -0.55 8.50 8.08 2jrpA19 CYS 8 HA 0.11 0.24 0.87 -0.75 4.58 5.05 2jrpA19 CYS 8 HB2 0.06 -0.10 0.21 -0.04 2.97 3.10 2jrpA19 CYS 8 HB3 0.04 0.03 0.08 -0.04 2.97 3.08 2jrpA19 HIS 9 H 0.18 0.20 -0.14 -0.55 8.41 8.12 2jrpA19 HIS 9 HA 0.02 0.05 0.45 -0.75 4.63 4.40 2jrpA19 HIS 9 HB2 0.00 0.02 0.05 -0.04 3.26 3.29 2jrpA19 HIS 9 HB3 -0.00 -0.00 0.16 -0.04 3.20 3.31 2jrpA19 HIS 9 HD2 -0.01 -0.00 -0.06 -0.04 6.97 6.84 2jrpA19 HIS 9 HE1 -0.05 -0.01 -0.03 -0.04 7.75 7.62 2jrpA19 HIS 10 H 0.00 0.24 0.25 -0.55 8.41 8.35 2jrpA19 HIS 10 HA -0.20 0.14 0.60 -0.75 4.63 4.42 2jrpA19 HIS 10 HB2 -0.03 0.01 0.02 -0.04 3.26 3.23 2jrpA19 HIS 10 HB3 -0.04 0.01 0.17 -0.04 3.20 3.29 2jrpA19 HIS 10 HD2 -0.03 -0.02 0.01 -0.04 6.97 6.89 2jrpA19 HIS 10 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.68 2jrpA19 ALA 11 H 0.10 0.26 0.34 -0.55 8.40 8.55 2jrpA19 ALA 11 HA -0.01 0.12 0.46 -0.75 4.34 4.16 2jrpA19 ALA 11 HB3 -0.00 0.07 0.11 -0.04 1.41 1.55 2jrpA19 LEU 12 H -0.00 0.42 0.30 -0.55 8.37 8.54 2jrpA19 LEU 12 HA 0.05 0.22 1.07 -0.75 4.35 4.94 2jrpA19 LEU 12 HB2 -0.01 0.05 -0.04 -0.04 1.64 1.60 2jrpA19 LEU 12 HB3 0.07 -0.04 -0.16 -0.04 1.64 1.48 2jrpA19 LEU 12 HG -0.06 -0.14 -0.47 -0.04 1.64 0.93 2jrpA19 LEU 12 HD13 -0.28 -0.00 -0.35 -0.04 0.93 0.26 2jrpA19 LEU 12 HD23 0.12 0.04 -0.13 -0.04 0.89 0.87 2jrpA19 GLU 13 H 0.09 0.61 0.28 -0.55 8.60 9.04 2jrpA19 GLU 13 HA 0.03 0.08 0.62 -0.75 4.29 4.27 2jrpA19 GLU 13 HB2 0.09 -0.06 0.10 -0.04 2.09 2.17 2jrpA19 GLU 13 HB3 0.04 0.05 0.05 -0.04 1.99 2.08 2jrpA19 GLU 13 HG2 0.13 0.33 0.14 -0.04 2.34 2.90 2jrpA19 GLU 13 HG3 0.13 0.00 -0.05 -0.04 2.34 2.38 2jrpA19 ARG 14 H 0.01 0.22 0.25 -0.55 8.46 8.38 2jrpA19 ARG 14 HA 0.03 0.14 0.80 -0.75 4.34 4.55 2jrpA19 ARG 14 HB2 -0.05 -0.01 0.05 -0.04 1.90 1.84 2jrpA19 ARG 14 HB3 -0.04 0.06 0.10 -0.04 1.80 1.88 2jrpA19 ARG 14 HG2 -0.02 -0.04 0.26 -0.04 1.67 1.83 2jrpA19 ARG 14 HG3 -0.05 -0.00 0.09 -0.04 1.67 1.66 2jrpA19 ARG 14 HD2 -0.05 0.01 0.08 -0.04 3.22 3.21 2jrpA19 ARG 14 HD3 -0.09 0.02 0.06 -0.04 3.22 3.17 2jrpA19 ASN 15 H 0.04 0.79 0.39 -0.55 8.53 9.20 2jrpA19 ASN 15 HA 0.00 0.16 0.60 -0.75 4.76 4.76 2jrpA19 ASN 15 HB2 0.03 -0.18 0.14 -0.04 2.88 2.83 2jrpA19 ASN 15 HB3 0.00 0.02 0.19 -0.04 2.79 2.96 2jrpA19 ASN 15 HD21 -0.02 0.01 -0.02 -0.04 7.03 6.96 2jrpA19 ASN 15 HD22 -0.05 -0.01 -0.08 -0.04 7.74 7.56 2jrpA19 GLY 16 H -0.00 0.06 -0.61 -0.55 8.43 7.33 2jrpA19 GLY 16 HA2 -0.02 0.04 0.30 -0.51 4.01 3.81 2jrpA19 GLY 16 HA3 0.01 0.17 0.65 -0.51 4.01 4.33 2jrpA19 ASP 17 H 0.04 0.30 -0.56 -0.55 8.40 7.63 2jrpA19 ASP 17 HA 0.10 0.24 0.82 -0.75 4.63 5.04 2jrpA19 ASP 17 HB2 0.05 0.00 0.13 -0.04 2.71 2.85 2jrpA19 ASP 17 HB3 0.04 0.01 0.13 -0.04 2.70 2.84 2jrpA19 THR 18 H 0.06 0.02 0.01 -0.55 8.28 7.82 2jrpA19 THR 18 HA 0.11 0.25 0.96 -0.75 4.39 4.96 2jrpA19 THR 18 HB 0.07 -0.01 -0.11 -0.04 4.32 4.24 2jrpA19 THR 18 HG23 0.08 -0.01 -0.17 -0.04 1.22 1.08 2jrpA19 ALA 19 H 0.15 0.59 0.26 -0.55 8.40 8.86 2jrpA19 ALA 19 HA 0.11 0.26 0.98 -0.75 4.34 4.94 2jrpA19 ALA 19 HB3 0.16 -0.01 -0.04 -0.04 1.41 1.49 2jrpA19 HIS 20 H 0.18 0.60 0.24 -0.55 8.41 8.88 2jrpA19 HIS 20 HA 0.05 0.24 1.02 -0.75 4.63 5.18 2jrpA19 HIS 20 HB2 0.02 -0.02 -0.12 -0.04 3.26 3.10 2jrpA19 HIS 20 HB3 0.02 -0.04 0.06 -0.04 3.20 3.21 2jrpA19 HIS 20 HD2 0.00 -0.11 -0.37 -0.04 6.97 6.45 2jrpA19 HIS 20 HE1 -0.03 -0.01 -0.08 -0.04 7.75 7.59 2jrpA19 CYS 21 H -0.41 0.42 0.26 -0.55 8.50 8.22 2jrpA19 CYS 21 HA 0.01 0.15 1.08 -0.75 4.58 5.06 2jrpA19 CYS 21 HB2 0.18 0.03 0.16 -0.04 2.97 3.30 2jrpA19 CYS 21 HB3 -0.10 0.31 0.33 -0.04 2.97 3.46 2jrpA19 GLU 22 H -0.03 0.20 0.21 -0.55 8.60 8.44 2jrpA19 GLU 22 HA 0.04 0.16 0.51 -0.75 4.29 4.25 2jrpA19 GLU 22 HB2 -0.07 -0.02 0.12 -0.04 2.09 2.07 2jrpA19 GLU 22 HB3 -0.04 0.05 0.03 -0.04 1.99 1.98 2jrpA19 GLU 22 HG2 0.06 -0.03 -0.02 -0.04 2.34 2.31 2jrpA19 GLU 22 HG3 0.02 0.02 0.01 -0.04 2.34 2.34 2jrpA19 THR 23 H -0.09 -0.05 -0.14 -0.55 8.28 7.44 2jrpA19 THR 23 HA -0.08 0.19 0.63 -0.75 4.39 4.38 2jrpA19 THR 23 HB -0.05 0.05 0.01 -0.04 4.32 4.29 2jrpA19 THR 23 HG23 -0.21 0.00 -0.00 -0.04 1.22 0.96 2jrpA19 CYS 24 H -0.07 -0.00 -0.03 -0.55 8.50 7.84 2jrpA19 CYS 24 HA -0.06 0.25 0.92 -0.75 4.58 4.94 2jrpA19 CYS 24 HB2 -0.07 -0.04 -0.04 -0.04 2.97 2.78 2jrpA19 CYS 24 HB3 -0.04 0.09 0.00 -0.04 2.97 2.99 2jrpA19 ALA 25 H -0.07 0.18 0.07 -0.55 8.40 8.03 2jrpA19 ALA 25 HA -0.19 0.20 0.28 -0.75 4.34 3.88 2jrpA19 ALA 25 HB3 0.00 0.01 0.12 -0.04 1.41 1.51 2jrpA19 LYS 26 H -0.23 0.29 -0.84 -0.55 8.42 7.08 2jrpA19 LYS 26 HA -0.20 0.14 0.83 -0.75 4.32 4.33 2jrpA19 LYS 26 HB2 -0.20 -0.02 -0.03 -0.04 1.87 1.57 2jrpA19 LYS 26 HB3 -0.38 -0.04 0.03 -0.04 1.79 1.36 2jrpA19 LYS 26 HG2 -0.86 0.05 -0.38 -0.04 1.46 0.23 2jrpA19 LYS 26 HG3 -0.29 0.02 0.01 -0.04 1.46 1.16 2jrpA19 LYS 26 HD2 -0.15 -0.01 -0.04 -0.04 1.69 1.46 2jrpA19 LYS 26 HD3 -0.28 -0.04 -0.08 -0.04 1.68 1.24 2jrpA19 LYS 26 HE2 -0.26 0.02 -0.09 -0.04 2.99 2.62 2jrpA19 LYS 26 HE3 -0.14 0.01 -0.01 -0.04 2.99 2.81 2jrpA19 ASP 27 H -0.20 0.17 0.19 -0.55 8.40 8.01 2jrpA19 ASP 27 HA -0.13 0.33 1.06 -0.75 4.63 5.14 2jrpA19 ASP 27 HB2 -0.03 -0.03 0.10 -0.04 2.71 2.71 2jrpA19 ASP 27 HB3 0.04 -0.02 -0.04 -0.04 2.70 2.64 2jrpA19 PHE 28 H 0.11 0.81 0.33 -0.55 8.34 9.04 2jrpA19 PHE 28 HA 0.02 0.16 0.80 -0.75 4.62 4.84 2jrpA19 PHE 28 HB2 0.02 -0.07 0.11 -0.04 3.15 3.16 2jrpA19 PHE 28 HB3 0.02 0.04 -0.06 -0.04 3.06 3.01 2jrpA19 PHE 28 HD2 -0.00 0.04 -0.16 -0.04 7.28 7.11 2jrpA19 PHE 28 HE2 -0.03 -0.03 -0.08 -0.04 7.38 7.20 2jrpA19 PHE 28 HZ -0.02 -0.07 -0.04 -0.04 7.32 7.15 2jrpA19 SER 29 H 0.11 0.30 0.23 -0.55 8.46 8.56 2jrpA19 SER 29 HA 0.12 0.03 0.61 -0.75 4.49 4.49 2jrpA19 SER 29 HB2 0.10 0.09 0.19 -0.04 3.95 4.29 2jrpA19 SER 29 HB3 0.12 0.02 0.02 -0.04 3.93 4.05 2jrpA19 LEU 30 H 0.15 0.30 0.32 -0.55 8.37 8.59 2jrpA19 LEU 30 HA 0.11 0.31 0.88 -0.75 4.35 4.89 2jrpA19 LEU 30 HB2 0.18 0.13 0.05 -0.04 1.64 1.96 2jrpA19 LEU 30 HB3 0.24 -0.03 -0.14 -0.04 1.64 1.67 2jrpA19 LEU 30 HG 0.13 0.06 -0.13 -0.04 1.64 1.66 2jrpA19 LEU 30 HD13 0.03 -0.01 -0.27 -0.04 0.93 0.63 2jrpA19 LEU 30 HD23 0.09 0.00 -0.29 -0.04 0.89 0.64 2jrpA19 GLN 31 H -0.01 0.66 0.28 -0.55 8.47 8.86 2jrpA19 GLN 31 HA -0.56 0.14 0.99 -0.75 4.36 4.17 2jrpA19 GLN 31 HB2 -0.23 0.00 0.11 -0.04 2.15 2.00 2jrpA19 GLN 31 HB3 -0.67 0.01 -0.08 -0.04 2.02 1.24 2jrpA19 GLN 31 HG2 -0.68 0.03 -0.12 -0.04 2.40 1.58 2jrpA19 GLN 31 HG3 -0.13 0.02 -0.26 -0.04 2.39 1.98 2jrpA19 GLN 31 HE21 0.10 -0.01 -0.08 -0.04 6.97 6.94 2jrpA19 GLN 31 HE22 0.02 0.00 -0.06 -0.04 7.69 7.61 2jrpA19 ALA 32 H -0.10 0.14 0.10 -0.55 8.40 8.00 2jrpA19 ALA 32 HA -0.61 0.10 0.51 -0.75 4.34 3.59 2jrpA19 ALA 32 HB3 -0.25 -0.01 0.16 -0.04 1.41 1.27 2jrpA19 LEU 33 H -0.24 0.76 0.26 -0.55 8.37 8.61 2jrpA19 LEU 33 HA -0.14 0.07 0.68 -0.75 4.35 4.21 2jrpA19 LEU 33 HB2 -0.14 0.04 0.05 -0.04 1.64 1.54 2jrpA19 LEU 33 HB3 -0.11 0.02 0.05 -0.04 1.64 1.56 2jrpA19 LEU 33 HG -0.10 -0.03 -0.03 -0.04 1.64 1.43 2jrpA19 LEU 33 HD13 -0.10 0.01 0.01 -0.04 0.93 0.80 2jrpA19 LEU 33 HD23 -0.07 0.00 -0.04 -0.04 0.89 0.74 2jrpA19 CYS 34 H -0.13 0.11 0.16 -0.55 8.50 8.08 2jrpA19 CYS 34 HA -0.13 0.26 0.91 -0.75 4.58 4.87 2jrpA19 CYS 34 HB2 -0.18 0.01 0.05 -0.04 2.97 2.81 2jrpA19 CYS 34 HB3 -0.26 -0.19 0.20 -0.04 2.97 2.69 2jrpA19 PRO 35 HA -0.06 0.03 0.41 -0.51 4.44 4.31 2jrpA19 PRO 35 HB2 -0.03 0.02 0.05 -0.04 2.28 2.28 2jrpA19 PRO 35 HB3 -0.03 0.02 0.10 -0.04 2.02 2.07 2jrpA19 PRO 35 HG2 -0.03 0.22 0.17 -0.04 2.03 2.35 2jrpA19 PRO 35 HG3 -0.04 0.01 0.10 -0.04 2.03 2.05 2jrpA19 PRO 35 HD2 -0.07 0.08 0.26 -0.04 3.68 3.91 2jrpA19 PRO 35 HD3 -0.09 0.27 0.44 -0.04 3.65 4.24 2jrpA19 ASP 36 H -0.05 0.16 0.09 -0.55 8.40 8.05 2jrpA19 ASP 36 HA -0.02 0.02 0.34 -0.75 4.63 4.21 2jrpA19 ASP 36 HB2 -0.00 -0.05 -0.11 -0.04 2.71 2.50 2jrpA19 ASP 36 HB3 0.00 0.27 0.22 -0.04 2.70 3.15 2jrpA19 CYS 37 H -0.15 0.34 -1.37 -0.55 8.50 6.77 2jrpA19 CYS 37 HA -0.20 0.12 0.56 -0.75 4.58 4.31 2jrpA19 CYS 37 HB2 -1.24 0.09 0.01 -0.04 2.97 1.79 2jrpA19 CYS 37 HB3 -0.39 0.05 0.10 -0.04 2.97 2.69 2jrpA19 ARG 38 H -0.18 0.52 0.19 -0.55 8.46 8.44 2jrpA19 ARG 38 HA -0.10 -0.05 0.33 -0.75 4.34 3.77 2jrpA19 ARG 38 HB2 -0.07 -0.06 -0.09 -0.04 1.90 1.64 2jrpA19 ARG 38 HB3 -0.06 0.19 0.02 -0.04 1.80 1.91 2jrpA19 ARG 38 HG2 -0.05 0.01 0.19 -0.04 1.67 1.78 2jrpA19 ARG 38 HG3 -0.06 -0.04 0.06 -0.04 1.67 1.59 2jrpA19 ARG 38 HD2 -0.04 -0.03 0.00 -0.04 3.22 3.12 2jrpA19 ARG 38 HD3 -0.04 -0.02 -0.03 -0.04 3.22 3.09 2jrpA19 GLN 39 H -0.15 -0.11 -0.61 -0.55 8.47 7.05 2jrpA19 GLN 39 HA -0.03 0.19 0.53 -0.75 4.36 4.29 2jrpA19 GLN 39 HB2 -0.06 -0.08 -0.15 -0.04 2.15 1.82 2jrpA19 GLN 39 HB3 -0.01 0.02 0.02 -0.04 2.02 2.01 2jrpA19 GLN 39 HG2 -0.01 0.05 -0.04 -0.04 2.40 2.36 2jrpA19 GLN 39 HG3 -0.07 0.08 -0.13 -0.04 2.39 2.23 2jrpA19 GLN 39 HE21 0.23 -0.02 0.01 -0.04 6.97 7.16 2jrpA19 GLN 39 HE22 0.11 0.11 0.03 -0.04 7.69 7.90 2jrpA19 PRO 40 HA 0.01 0.12 0.38 -0.51 4.44 4.44 2jrpA19 PRO 40 HB2 0.02 -0.02 0.09 -0.04 2.28 2.33 2jrpA19 PRO 40 HB3 0.01 0.06 0.08 -0.04 2.02 2.12 2jrpA19 PRO 40 HG2 0.01 -0.04 0.07 -0.04 2.03 2.03 2jrpA19 PRO 40 HG3 0.01 0.06 0.07 -0.04 2.03 2.12 2jrpA19 PRO 40 HD2 -0.00 0.07 0.13 -0.04 3.68 3.83 2jrpA19 PRO 40 HD3 -0.01 0.18 0.12 -0.04 3.65 3.90 2jrpA19 LEU 41 H 0.01 0.49 0.23 -0.55 8.37 8.55 2jrpA19 LEU 41 HA 0.01 -0.03 0.50 -0.75 4.35 4.08 2jrpA19 LEU 41 HB2 0.08 0.04 0.06 -0.04 1.64 1.78 2jrpA19 LEU 41 HB3 0.10 -0.06 -0.24 -0.04 1.64 1.39 2jrpA19 LEU 41 HG -0.07 -0.03 -0.01 -0.04 1.64 1.49 2jrpA19 LEU 41 HD13 -0.09 0.04 0.06 -0.04 0.93 0.91 2jrpA19 LEU 41 HD23 -0.05 0.07 -0.13 -0.04 0.89 0.73 2jrpA19 GLN 42 H 0.04 0.04 0.07 -0.55 8.47 8.08 2jrpA19 GLN 42 HA 0.03 0.06 0.40 -0.75 4.36 4.09 2jrpA19 GLN 42 HB2 0.06 0.04 0.30 -0.04 2.15 2.51 2jrpA19 GLN 42 HB3 0.03 0.06 -0.01 -0.04 2.02 2.05 2jrpA19 GLN 42 HG2 0.03 -0.01 0.11 -0.04 2.40 2.48 2jrpA19 GLN 42 HG3 0.02 0.08 0.07 -0.04 2.39 2.52 2jrpA19 GLN 42 HE21 0.02 -0.10 0.14 -0.04 6.97 7.00 2jrpA19 GLN 42 HE22 0.02 0.09 0.07 -0.04 7.69 7.83 2jrpA19 VAL 43 H -0.01 0.15 0.16 -0.55 8.24 7.98 2jrpA19 VAL 43 HA -0.28 0.12 0.64 -0.75 4.13 3.86 2jrpA19 VAL 43 HB -0.08 -0.03 0.21 -0.04 2.12 2.18 2jrpA19 VAL 43 HG13 -0.34 -0.01 -0.13 -0.04 0.97 0.45 2jrpA19 VAL 43 HG23 -0.04 0.02 0.04 -0.04 0.95 0.93 2jrpA19 LEU 44 H -0.08 0.73 0.39 -0.55 8.37 8.86 2jrpA19 LEU 44 HA -0.02 0.00 0.53 -0.75 4.35 4.10 2jrpA19 LEU 44 HB2 -0.02 0.01 0.27 -0.04 1.64 1.86 2jrpA19 LEU 44 HB3 -0.02 -0.02 0.04 -0.04 1.64 1.60 2jrpA19 LEU 44 HG 0.06 0.24 0.17 -0.04 1.64 2.07 2jrpA19 LEU 44 HD13 0.06 -0.02 -0.00 -0.04 0.93 0.93 2jrpA19 LEU 44 HD23 0.04 -0.03 -0.01 -0.04 0.89 0.84 2jrpA19 LYS 45 H -0.03 0.19 0.28 -0.55 8.42 8.31 2jrpA19 LYS 45 HA -0.05 0.07 0.77 -0.75 4.32 4.36 2jrpA19 LYS 45 HB2 -0.02 -0.03 0.18 -0.04 1.87 1.96 2jrpA19 LYS 45 HB3 -0.02 0.03 0.01 -0.04 1.79 1.77 2jrpA19 LYS 45 HG2 -0.05 -0.04 -0.07 -0.04 1.46 1.26 2jrpA19 LYS 45 HG3 -0.06 0.26 -0.08 -0.04 1.46 1.54 2jrpA19 LYS 45 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.62 2jrpA19 LYS 45 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.61 2jrpA19 LYS 45 HE2 -0.02 0.11 0.12 -0.04 2.99 3.16 2jrpA19 LYS 45 HE3 -0.01 -0.03 0.08 -0.04 2.99 2.98 2jrpA19 ALA 46 H -0.02 0.55 0.39 -0.55 8.40 8.77 2jrpA19 ALA 46 HA -0.01 0.17 0.89 -0.75 4.34 4.64 2jrpA19 ALA 46 HB3 -0.01 0.01 0.00 -0.04 1.41 1.37 2jrpA19 CYS 47 H -0.01 0.16 0.11 -0.55 8.50 8.21 2jrpA19 CYS 47 HA -0.00 0.09 0.63 -0.75 4.58 4.54 2jrpA19 CYS 47 HB2 -0.00 0.03 0.10 -0.04 2.97 3.06 2jrpA19 CYS 47 HB3 -0.00 0.02 0.11 -0.04 2.97 3.05 2jrpA19 GLY 48 H -0.00 0.31 0.18 -0.55 8.43 8.37 2jrpA19 GLY 48 HA2 -0.00 -0.01 0.35 -0.51 4.01 3.84 2jrpA19 GLY 48 HA3 -0.00 0.19 0.82 -0.51 4.01 4.51 2jrpA19 ALA 49 H -0.00 0.25 -0.14 -0.55 8.40 7.97 2jrpA19 ALA 49 HA 0.01 0.09 0.66 -0.75 4.34 4.35 2jrpA19 ALA 49 HB3 0.02 0.03 -0.08 -0.04 1.41 1.35 2jrpA19 VAL 50 H 0.02 0.15 0.20 -0.55 8.24 8.07 2jrpA19 VAL 50 HA -0.04 0.26 1.09 -0.75 4.13 4.68 2jrpA19 VAL 50 HB -0.19 -0.02 -0.05 -0.04 2.12 1.83 2jrpA19 VAL 50 HG13 -0.04 -0.03 -0.13 -0.04 0.97 0.74 2jrpA19 VAL 50 HG23 -0.03 -0.01 -0.06 -0.04 0.95 0.81 2jrpA19 ASP 51 H -0.12 0.48 0.20 -0.55 8.40 8.41 2jrpA19 ASP 51 HA 0.10 0.12 0.72 -0.75 4.63 4.81 2jrpA19 ASP 51 HB2 0.02 0.05 -0.23 -0.04 2.71 2.51 2jrpA19 ASP 51 HB3 -0.01 -0.04 0.05 -0.04 2.70 2.66 2jrpA19 TYR 52 H 0.32 0.16 0.17 -0.55 8.29 8.39 2jrpA19 TYR 52 HA 0.06 0.19 0.84 -0.75 4.56 4.90 2jrpA19 TYR 52 HB2 -0.02 -0.04 0.29 -0.04 3.06 3.25 2jrpA19 TYR 52 HB3 -0.00 0.06 -0.01 -0.04 2.98 2.99 2jrpA19 TYR 52 HD2 0.04 0.03 0.03 -0.04 7.15 7.20 2jrpA19 TYR 52 HE2 0.05 0.11 -0.00 -0.04 6.85 6.97 2jrpA19 PHE 53 H 0.17 0.52 0.09 -0.55 8.34 8.56 2jrpA19 PHE 53 HA 0.02 0.10 0.66 -0.75 4.62 4.64 2jrpA19 PHE 53 HB2 0.03 0.04 -0.49 -0.04 3.15 2.69 2jrpA19 PHE 53 HB3 0.02 -0.03 0.03 -0.04 3.06 3.04 2jrpA19 PHE 53 HD2 0.02 0.04 -0.08 -0.04 7.28 7.21 2jrpA19 PHE 53 HE2 0.02 0.10 0.02 -0.04 7.38 7.48 2jrpA19 PHE 53 HZ 0.02 0.01 -0.01 -0.04 7.32 7.31 2jrpA19 CYS 54 H -0.24 0.24 0.02 -0.55 8.50 7.97 2jrpA19 CYS 54 HA 0.01 -0.19 0.71 -0.75 4.58 4.36 2jrpA19 CYS 54 HB2 0.01 0.58 0.11 -0.04 2.97 3.62 2jrpA19 CYS 54 HB3 -0.03 -0.09 0.01 -0.04 2.97 2.82 2jrpA19 GLN 55 H 0.08 0.29 0.28 -0.55 8.47 8.57 2jrpA19 GLN 55 HA 0.08 0.06 0.47 -0.75 4.36 4.21 2jrpA19 GLN 55 HB2 0.19 0.06 0.08 -0.04 2.15 2.44 2jrpA19 GLN 55 HB3 0.08 -0.10 0.19 -0.04 2.02 2.15 2jrpA19 GLN 55 HG2 0.11 -0.00 0.01 -0.04 2.40 2.47 2jrpA19 GLN 55 HG3 0.09 0.01 -0.00 -0.04 2.39 2.45 2jrpA19 GLN 55 HE21 0.04 0.00 -0.01 -0.04 6.97 6.96 2jrpA19 GLN 55 HE22 0.03 0.00 -0.05 -0.04 7.69 7.63 2jrpA19 ASN 56 H 0.04 -0.01 0.08 -0.55 8.53 8.10 2jrpA19 ASN 56 HA 0.02 0.16 0.45 -0.75 4.76 4.64 2jrpA19 ASN 56 HB2 0.02 0.00 0.07 -0.04 2.88 2.94 2jrpA19 ASN 56 HB3 0.02 -0.09 0.15 -0.04 2.79 2.83 2jrpA19 ASN 56 HD21 0.01 -0.00 -0.00 -0.04 7.03 6.99 2jrpA19 ASN 56 HD22 0.01 0.01 -0.03 -0.04 7.74 7.69 2jrpA19 GLY 57 H 0.02 -0.03 0.02 -0.55 8.43 7.90 2jrpA19 GLY 57 HA2 0.02 0.10 0.53 -0.51 4.01 4.15 2jrpA19 GLY 57 HA3 0.03 0.06 0.25 -0.51 4.01 3.84 2jrpA19 HIS 58 H 0.05 0.12 0.07 -0.55 8.41 8.11 2jrpA19 HIS 58 HA -0.03 -0.00 0.37 -0.75 4.63 4.22 2jrpA19 HIS 58 HB2 -0.04 -0.11 -0.17 -0.04 3.26 2.90 2jrpA19 HIS 58 HB3 -0.06 0.09 0.18 -0.04 3.20 3.37 2jrpA19 HIS 58 HD2 -0.09 0.36 -0.03 -0.04 6.97 7.16 2jrpA19 HIS 58 HE1 -0.03 0.01 -0.08 -0.04 7.75 7.60 2jrpA19 GLY 59 H 0.09 0.38 0.19 -0.55 8.43 8.55 2jrpA19 GLY 59 HA2 -0.03 0.10 0.25 -0.51 4.01 3.82 2jrpA19 GLY 59 HA3 -0.09 0.09 0.71 -0.51 4.01 4.21 2jrpA19 LEU 60 H -0.04 0.06 0.15 -0.55 8.37 7.99 2jrpA19 LEU 60 HA -0.57 -0.03 0.17 -0.75 4.35 3.17 2jrpA19 LEU 60 HB2 0.03 -0.02 -0.04 -0.04 1.64 1.57 2jrpA19 LEU 60 HB3 0.16 -0.03 0.02 -0.04 1.64 1.75 2jrpA19 LEU 60 HG 0.04 0.03 0.14 -0.04 1.64 1.82 2jrpA19 LEU 60 HD13 0.14 -0.00 -0.00 -0.04 0.93 1.02 2jrpA19 LEU 60 HD23 0.28 0.02 -0.01 -0.04 0.89 1.14 2jrpA19 ILE 61 H -0.99 0.13 0.12 -0.55 8.25 6.96 2jrpA19 ILE 61 HA -0.07 0.19 0.89 -0.75 4.18 4.44 2jrpA19 ILE 61 HB -0.14 -0.03 -0.10 -0.04 1.89 1.59 2jrpA19 ILE 61 HG12 -0.19 -0.04 -0.04 -0.04 1.49 1.18 2jrpA19 ILE 61 HG13 -0.21 0.30 -0.32 -0.04 1.21 0.94 2jrpA19 ILE 61 HG23 -0.05 0.03 -0.04 -0.04 0.93 0.83 2jrpA19 ILE 61 HD13 -0.65 -0.07 0.03 -0.04 0.88 0.15 2jrpA19 SER 62 H 0.03 0.20 0.07 -0.55 8.46 8.22 2jrpA19 SER 62 HA 0.13 0.08 0.63 -0.75 4.49 4.57 2jrpA19 SER 62 HB2 0.05 0.09 0.12 -0.04 3.95 4.18 2jrpA19 SER 62 HB3 0.05 0.03 0.13 -0.04 3.93 4.10 2jrpA19 LYS 63 H 0.15 0.20 0.23 -0.55 8.42 8.44 2jrpA19 LYS 63 HA 0.17 0.12 0.35 -0.75 4.32 4.20 2jrpA19 LYS 63 HB2 0.13 -0.02 0.12 -0.04 1.87 2.06 2jrpA19 LYS 63 HB3 0.22 0.06 0.11 -0.04 1.79 2.14 2jrpA19 LYS 63 HG2 0.24 0.04 0.07 -0.04 1.46 1.78 2jrpA19 LYS 63 HG3 0.20 0.00 0.13 -0.04 1.46 1.75 2jrpA19 LYS 63 HD2 0.06 -0.02 0.04 -0.04 1.69 1.73 2jrpA19 LYS 63 HD3 0.14 0.02 0.03 -0.04 1.68 1.84 2jrpA19 LYS 63 HE2 -0.16 -0.01 0.02 -0.04 2.99 2.80 2jrpA19 LYS 63 HE3 -0.04 0.00 0.00 -0.04 2.99 2.91 2jrpA19 LYS 64 H 0.09 -0.03 -0.52 -0.55 8.42 7.41 2jrpA19 LYS 64 HA 0.09 0.18 0.56 -0.75 4.32 4.39 2jrpA19 LYS 64 HB2 0.06 -0.10 0.04 -0.04 1.87 1.82 2jrpA19 LYS 64 HB3 0.05 0.05 -0.05 -0.04 1.79 1.80 2jrpA19 LYS 64 HG2 0.05 -0.02 0.00 -0.04 1.46 1.46 2jrpA19 LYS 64 HG3 0.04 -0.01 0.02 -0.04 1.46 1.47 2jrpA19 LYS 64 HD2 0.04 0.01 0.07 -0.04 1.69 1.76 2jrpA19 LYS 64 HD3 0.05 0.07 0.12 -0.04 1.68 1.88 2jrpA19 LYS 64 HE2 0.03 0.04 0.03 -0.04 2.99 3.04 2jrpA19 LYS 64 HE3 0.03 -0.01 0.01 -0.04 2.99 2.98 2jrpA19 ARG 65 H 0.06 0.46 -0.33 -0.55 8.46 8.11 2jrpA19 ARG 65 HA 0.03 0.22 0.85 -0.75 4.34 4.69 2jrpA19 ARG 65 HB2 0.02 -0.00 0.07 -0.04 1.90 1.95 2jrpA19 ARG 65 HB3 0.01 -0.01 0.14 -0.04 1.80 1.89 2jrpA19 ARG 65 HG2 0.03 -0.11 -0.24 -0.04 1.67 1.31 2jrpA19 ARG 65 HG3 0.02 -0.03 -0.01 -0.04 1.67 1.61 2jrpA19 ARG 65 HD2 0.01 -0.03 0.04 -0.04 3.22 3.21 2jrpA19 ARG 65 HD3 0.03 0.26 0.07 -0.04 3.22 3.53 2jrpA19 VAL 66 H 0.06 0.04 -0.23 -0.55 8.24 7.55 2jrpA19 VAL 66 HA -0.10 0.09 0.55 -0.75 4.13 3.91 2jrpA19 VAL 66 HB -0.01 0.12 0.13 -0.04 2.12 2.32 2jrpA19 VAL 66 HG13 -0.72 -0.01 -0.28 -0.04 0.97 -0.08 2jrpA19 VAL 66 HG23 0.02 0.02 -0.16 -0.04 0.95 0.79 2jrpA19 ASN 67 H -0.15 0.65 0.28 -0.55 8.53 8.77 2jrpA19 ASN 67 HA 0.02 0.17 0.79 -0.75 4.76 4.99 2jrpA19 ASN 67 HB2 -0.04 0.04 0.04 -0.04 2.88 2.89 2jrpA19 ASN 67 HB3 -0.08 -0.05 0.17 -0.04 2.79 2.79 2jrpA19 ASN 67 HD21 -0.02 -0.01 -0.08 -0.04 7.03 6.88 2jrpA19 ASN 67 HD22 -0.04 -0.05 -0.05 -0.04 7.74 7.55 2jrpA19 PHE 68 H 0.23 0.30 0.03 -0.55 8.34 8.35 2jrpA19 PHE 68 HA -0.01 0.17 0.60 -0.75 4.62 4.62 2jrpA19 PHE 68 HB2 0.01 0.01 0.11 -0.04 3.15 3.24 2jrpA19 PHE 68 HB3 0.01 -0.02 -0.11 -0.04 3.06 2.90 2jrpA19 PHE 68 HD2 0.04 0.06 -0.11 -0.04 7.28 7.23 2jrpA19 PHE 68 HE2 0.07 0.08 0.02 -0.04 7.38 7.51 2jrpA19 PHE 68 HZ 0.07 -0.03 0.01 -0.04 7.32 7.34 2jrpA19 VAL 69 H -0.01 0.69 0.39 -0.55 8.24 8.76 2jrpA19 VAL 69 HA 0.02 0.14 0.80 -0.75 4.13 4.34 2jrpA19 VAL 69 HB -0.01 0.01 -0.00 -0.04 2.12 2.08 2jrpA19 VAL 69 HG13 -0.03 0.05 -0.09 -0.04 0.97 0.86 2jrpA19 VAL 69 HG23 -0.07 0.05 0.02 -0.04 0.95 0.91 2jrpA19 ILE 70 H 0.00 0.15 0.12 -0.55 8.25 7.98 2jrpA19 ILE 70 HA 0.06 0.17 0.66 -0.75 4.18 4.33 2jrpA19 ILE 70 HB -0.04 -0.01 0.16 -0.04 1.89 1.95 2jrpA19 ILE 70 HG12 -0.07 0.02 -0.12 -0.04 1.49 1.28 2jrpA19 ILE 70 HG13 -0.05 0.03 -0.03 -0.04 1.21 1.11 2jrpA19 ILE 70 HG23 0.02 -0.02 -0.21 -0.04 0.93 0.68 2jrpA19 ILE 70 HD13 -0.34 -0.02 -0.05 -0.04 0.88 0.43 2jrpA19 SER 71 H 0.09 0.86 0.33 -0.55 8.46 9.19 2jrpA19 SER 71 HA 0.06 0.07 0.81 -0.75 4.49 4.67 2jrpA19 SER 71 HB2 0.08 0.00 0.09 -0.04 3.95 4.08 2jrpA19 SER 71 HB3 0.08 0.04 0.00 -0.04 3.93 4.02 2jrpA19 ASP 72 H 0.07 0.13 0.10 -0.55 8.40 8.15 2jrpA19 ASP 72 HA 0.06 0.18 0.85 -0.75 4.63 4.96 2jrpA19 ASP 72 HB2 0.09 0.05 -0.01 -0.04 2.71 2.81 2jrpA19 ASP 72 HB3 0.05 0.06 0.11 -0.04 2.70 2.88 2jrpA19 GLN 73 H 0.01 0.11 0.13 -0.55 8.47 8.18 2jrpA19 GLN 73 HA -0.02 0.06 0.32 -0.75 4.36 3.95 2jrpA19 GLN 73 HB2 0.11 0.18 -0.12 -0.04 2.15 2.27 2jrpA19 GLN 73 HB3 0.04 0.04 0.12 -0.04 2.02 2.18 2jrpA19 GLN 73 HG2 0.05 -0.14 -0.20 -0.04 2.40 2.06 2jrpA19 GLN 73 HG3 0.07 0.03 -0.08 -0.04 2.39 2.37 2jrpA19 GLN 73 HE21 0.02 -0.10 0.08 -0.04 6.97 6.92 2jrpA19 GLN 73 HE22 0.01 0.03 0.03 -0.04 7.69 7.72 2jrpA19 LEU 74 H -0.07 -0.07 -0.16 -0.55 8.37 7.53 2jrpA19 LEU 74 HA -0.25 0.04 0.29 -0.75 4.35 3.68 2jrpA19 LEU 74 HB2 -0.07 -0.03 0.06 -0.04 1.64 1.56 2jrpA19 LEU 74 HB3 -0.08 0.00 -0.02 -0.04 1.64 1.50 2jrpA19 LEU 74 HG -0.06 0.02 0.01 -0.04 1.64 1.57 2jrpA19 LEU 74 HD13 -0.04 -0.00 -0.06 -0.04 0.93 0.80 2jrpA19 LEU 74 HD23 -0.05 0.01 0.03 -0.04 0.89 0.84 2jrpA19 GLU 75 H -0.19 0.03 0.11 -0.55 8.60 8.00 2jrpA19 GLU 75 HA -0.07 -0.07 0.40 -0.75 4.29 3.81 2jrpA19 GLU 75 HB2 -0.07 0.30 0.36 -0.04 2.09 2.64 2jrpA19 GLU 75 HB3 -0.03 0.03 0.17 -0.04 1.99 2.12 2jrpA19 GLU 75 HG2 -0.04 -0.09 -0.10 -0.04 2.34 2.06 2jrpA19 GLU 75 HG3 -0.02 -0.00 -0.01 -0.04 2.34 2.26 2jrpA19 HIS 76 H -0.06 -0.03 0.07 -0.55 8.41 7.85 2jrpA19 HIS 76 HA -0.17 0.23 0.61 -0.75 4.63 4.55 2jrpA19 HIS 76 HB2 0.03 0.00 0.10 -0.04 3.26 3.35 2jrpA19 HIS 76 HB3 0.04 -0.19 0.22 -0.04 3.20 3.22 2jrpA19 HIS 76 HD2 -0.02 0.01 0.00 -0.04 6.97 6.91 2jrpA19 HIS 76 HE1 0.05 -0.03 -0.06 -0.04 7.75 7.66 2jrpA19 HIS 77 H 0.15 0.09 0.13 -0.55 8.41 8.24 2jrpA19 HIS 77 HA 0.01 0.12 0.48 -0.75 4.63 4.48 2jrpA19 HIS 77 HB2 0.07 -0.01 0.06 -0.04 3.26 3.34 2jrpA19 HIS 77 HB3 -0.00 0.03 0.02 -0.04 3.20 3.21 2jrpA19 HIS 77 HD2 0.03 -0.01 0.07 -0.04 6.97 7.01 2jrpA19 HIS 77 HE1 0.01 0.01 -0.01 -0.04 7.75 7.71 2jrpA19 HIS 78 H -0.23 0.18 0.19 -0.55 8.41 8.00 2jrpA19 HIS 78 HA -0.05 0.19 0.96 -0.75 4.63 4.98 2jrpA19 HIS 78 HB2 0.04 -0.02 -0.02 -0.04 3.26 3.22 2jrpA19 HIS 78 HB3 0.04 0.06 -0.08 -0.04 3.20 3.18 2jrpA19 HIS 78 HD2 0.04 0.11 0.02 -0.04 6.97 7.10 2jrpA19 HIS 78 HE1 0.07 -0.01 0.00 -0.04 7.75 7.76 2jrpA19 HIS 79 H -0.37 0.31 0.14 -0.55 8.41 7.95 2jrpA19 HIS 79 HA 0.06 0.04 0.56 -0.75 4.63 4.54 2jrpA19 HIS 79 HB2 0.00 -0.01 -0.04 -0.04 3.26 3.17 2jrpA19 HIS 79 HB3 -0.02 0.10 -0.12 -0.04 3.20 3.11 2jrpA19 HIS 79 HD2 -0.00 -0.00 -0.32 -0.04 6.97 6.60 2jrpA19 HIS 79 HE1 -0.02 0.01 -0.03 -0.04 7.75 7.67 2jrpA19 HIS 80 H 0.21 0.04 0.05 -0.55 8.41 8.17 2jrpA19 HIS 80 HA 0.06 0.23 0.84 -0.75 4.63 5.01 2jrpA19 HIS 80 HB2 0.09 -0.11 0.12 -0.04 3.26 3.32 2jrpA19 HIS 80 HB3 0.07 0.06 0.02 -0.04 3.20 3.30 2jrpA19 HIS 80 HD2 0.08 -0.02 -0.19 -0.04 6.97 6.80 2jrpA19 HIS 80 HE1 -0.01 0.01 -0.02 -0.04 7.75 7.68 2jrpA19 HIS 81 H 0.26 0.09 0.08 -0.55 8.41 8.30 2jrpA19 HIS 81 HA 0.08 0.15 0.25 -0.75 4.63 4.36 2jrpA19 HIS 81 HB2 0.08 0.22 -0.06 -0.04 3.26 3.46 2jrpA19 HIS 81 HB3 0.07 -0.02 -0.07 -0.04 3.20 3.13 2jrpA19 HIS 81 HD2 0.03 -0.01 0.01 -0.04 6.97 6.95 2jrpA19 HIS 81 HE1 0.02 0.00 0.02 -0.04 7.75 7.75