============================================================================= 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 17.900 8.456 -4.242 -99.200 -91.000 HIS 10 0.900 15.465 15.415 -1.350 -99.200 -91.000 HIS 20 0.900 3.000 15.416 -1.668 -99.200 -91.000 PHE 28 1.000 4.920 7.756 -6.585 -99.200 -91.000 TYR 52 0.840 -7.403 -3.148 0.229 -99.200 -91.000 PHE 53 1.000 -6.085 -6.855 10.269 -99.200 -91.000 HIS 58 0.900 -5.062 -13.829 2.282 -99.200 -91.000 PHE 68 1.000 0.102 0.930 6.107 -99.200 -91.000 HIS 76 0.900 -0.764 -2.025 -15.822 -99.200 -91.000 HIS 77 0.900 -10.225 1.575 -14.043 -99.200 -91.000 HIS 78 0.900 -6.795 2.819 -20.784 -99.200 -91.000 HIS 79 0.900 -11.730 -2.853 -19.016 -99.200 -91.000 HIS 80 0.900 -8.972 -5.997 -26.824 -99.200 -91.000 HIS 81 0.900 -3.461 -7.415 -23.402 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jrpA11 MET 1 HA 0.01 -0.08 0.21 -0.75 4.52 3.90 2jrpA11 MET 1 HB2 -0.00 -0.02 0.09 -0.04 2.15 2.17 2jrpA11 MET 1 HB3 -0.00 0.01 -0.07 -0.04 2.03 1.93 2jrpA11 MET 1 HG2 0.00 -0.00 0.02 -0.04 2.63 2.61 2jrpA11 MET 1 HG3 -0.00 -0.01 0.03 -0.04 2.56 2.53 2jrpA11 MET 1 HE3 -0.01 -0.00 -0.00 -0.04 2.10 2.05 2jrpA11 GLU 2 H -0.00 0.10 0.08 -0.55 8.60 8.23 2jrpA11 GLU 2 HA -0.01 0.18 0.91 -0.75 4.29 4.61 2jrpA11 GLU 2 HB2 -0.03 -0.02 0.03 -0.04 2.09 2.03 2jrpA11 GLU 2 HB3 -0.03 0.03 0.05 -0.04 1.99 2.00 2jrpA11 GLU 2 HG2 -0.01 0.02 -0.10 -0.04 2.34 2.20 2jrpA11 GLU 2 HG3 -0.02 -0.00 0.02 -0.04 2.34 2.29 2jrpA11 ILE 3 H -0.00 0.14 0.14 -0.55 8.25 7.98 2jrpA11 ILE 3 HA -0.01 0.12 0.65 -0.75 4.18 4.19 2jrpA11 ILE 3 HB 0.02 -0.04 -0.05 -0.04 1.89 1.78 2jrpA11 ILE 3 HG12 0.02 0.01 0.19 -0.04 1.49 1.67 2jrpA11 ILE 3 HG13 0.02 -0.04 0.17 -0.04 1.21 1.32 2jrpA11 ILE 3 HG23 0.02 0.02 -0.01 -0.04 0.93 0.92 2jrpA11 ILE 3 HD13 0.05 -0.01 -0.01 -0.04 0.88 0.87 2jrpA11 THR 4 H -0.02 0.31 0.08 -0.55 8.28 8.10 2jrpA11 THR 4 HA -0.01 0.02 -0.12 -0.75 4.39 3.53 2jrpA11 THR 4 HB -0.15 0.10 -0.29 -0.04 4.32 3.94 2jrpA11 THR 4 HG23 -0.13 0.06 -0.24 -0.04 1.22 0.87 2jrpA11 CYS 5 H 0.05 0.35 0.02 -0.55 8.50 8.37 2jrpA11 CYS 5 HA -0.00 0.10 0.50 -0.75 4.58 4.43 2jrpA11 CYS 5 HB2 0.16 -0.14 -0.06 -0.04 2.97 2.88 2jrpA11 CYS 5 HB3 0.33 0.01 0.07 -0.04 2.97 3.33 2jrpA11 PRO 6 HA 0.08 0.14 0.26 -0.51 4.44 4.40 2jrpA11 PRO 6 HB2 0.01 0.05 0.03 -0.04 2.28 2.33 2jrpA11 PRO 6 HB3 -0.00 0.09 0.10 -0.04 2.02 2.17 2jrpA11 PRO 6 HG2 -0.02 -0.11 0.14 -0.04 2.03 2.00 2jrpA11 PRO 6 HG3 -0.08 0.10 0.10 -0.04 2.03 2.11 2jrpA11 PRO 6 HD2 -0.10 0.02 0.20 -0.04 3.68 3.77 2jrpA11 PRO 6 HD3 -0.10 0.27 0.24 -0.04 3.65 4.02 2jrpA11 VAL 7 H 0.05 0.12 -0.02 -0.55 8.24 7.83 2jrpA11 VAL 7 HA 0.05 0.14 0.38 -0.75 4.13 3.93 2jrpA11 VAL 7 HB 0.04 0.05 0.06 -0.04 2.12 2.22 2jrpA11 VAL 7 HG13 0.03 0.01 0.02 -0.04 0.97 0.99 2jrpA11 VAL 7 HG23 0.07 -0.00 -0.08 -0.04 0.95 0.90 2jrpA11 CYS 8 H 0.09 -0.04 -0.67 -0.55 8.50 7.33 2jrpA11 CYS 8 HA 0.07 0.25 0.83 -0.75 4.58 4.97 2jrpA11 CYS 8 HB2 0.05 -0.06 0.15 -0.04 2.97 3.07 2jrpA11 CYS 8 HB3 0.04 0.05 -0.02 -0.04 2.97 3.00 2jrpA11 HIS 9 H 0.17 0.20 -0.37 -0.55 8.41 7.86 2jrpA11 HIS 9 HA 0.06 0.14 0.24 -0.75 4.63 4.31 2jrpA11 HIS 9 HB2 0.03 0.19 0.11 -0.04 3.26 3.55 2jrpA11 HIS 9 HB3 0.04 -0.05 0.08 -0.04 3.20 3.23 2jrpA11 HIS 9 HD2 0.05 -0.03 -0.24 -0.04 6.97 6.71 2jrpA11 HIS 9 HE1 0.00 -0.01 -0.06 -0.04 7.75 7.64 2jrpA11 HIS 10 H -0.23 0.09 0.09 -0.55 8.41 7.81 2jrpA11 HIS 10 HA -0.08 0.05 0.37 -0.75 4.63 4.21 2jrpA11 HIS 10 HB2 0.01 0.29 0.05 -0.04 3.26 3.57 2jrpA11 HIS 10 HB3 -0.02 -0.15 0.12 -0.04 3.20 3.11 2jrpA11 HIS 10 HD2 0.03 0.04 0.08 -0.04 6.97 7.08 2jrpA11 HIS 10 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.67 2jrpA11 ALA 11 H 0.06 0.27 0.32 -0.55 8.40 8.51 2jrpA11 ALA 11 HA -0.09 0.20 0.43 -0.75 4.34 4.13 2jrpA11 ALA 11 HB3 -0.04 0.05 0.13 -0.04 1.41 1.51 2jrpA11 LEU 12 H 0.01 0.43 0.28 -0.55 8.37 8.55 2jrpA11 LEU 12 HA 0.08 0.12 0.54 -0.75 4.35 4.33 2jrpA11 LEU 12 HB2 0.04 0.00 -0.45 -0.04 1.64 1.20 2jrpA11 LEU 12 HB3 0.09 -0.01 -0.24 -0.04 1.64 1.44 2jrpA11 LEU 12 HG 0.06 -0.28 -0.31 -0.04 1.64 1.07 2jrpA11 LEU 12 HD13 0.06 -0.00 -0.30 -0.04 0.93 0.64 2jrpA11 LEU 12 HD23 0.20 0.01 -0.08 -0.04 0.89 0.98 2jrpA11 GLU 13 H 0.10 0.64 0.17 -0.55 8.60 8.96 2jrpA11 GLU 13 HA 0.06 0.18 0.99 -0.75 4.29 4.77 2jrpA11 GLU 13 HB2 0.09 0.01 -0.01 -0.04 2.09 2.13 2jrpA11 GLU 13 HB3 0.15 0.03 0.19 -0.04 1.99 2.31 2jrpA11 GLU 13 HG2 0.04 -0.03 -0.28 -0.04 2.34 2.03 2jrpA11 GLU 13 HG3 0.04 0.04 -0.02 -0.04 2.34 2.36 2jrpA11 ARG 14 H 0.06 0.25 0.10 -0.55 8.46 8.32 2jrpA11 ARG 14 HA 0.08 0.10 0.84 -0.75 4.34 4.60 2jrpA11 ARG 14 HB2 0.08 -0.02 0.03 -0.04 1.90 1.95 2jrpA11 ARG 14 HB3 0.08 0.02 0.05 -0.04 1.80 1.91 2jrpA11 ARG 14 HG2 0.06 0.01 0.17 -0.04 1.67 1.87 2jrpA11 ARG 14 HG3 0.06 0.01 0.15 -0.04 1.67 1.85 2jrpA11 ARG 14 HD2 0.13 0.02 0.02 -0.04 3.22 3.34 2jrpA11 ARG 14 HD3 0.09 0.01 0.03 -0.04 3.22 3.31 2jrpA11 ASN 15 H 0.04 0.71 0.42 -0.55 8.53 9.16 2jrpA11 ASN 15 HA 0.00 0.19 0.70 -0.75 4.76 4.90 2jrpA11 ASN 15 HB2 0.01 -0.03 0.16 -0.04 2.88 2.98 2jrpA11 ASN 15 HB3 -0.02 -0.02 0.18 -0.04 2.79 2.89 2jrpA11 ASN 15 HD21 -0.11 0.02 -0.01 -0.04 7.03 6.90 2jrpA11 ASN 15 HD22 -0.05 -0.03 0.03 -0.04 7.74 7.65 2jrpA11 GLY 16 H -0.01 0.10 -0.30 -0.55 8.43 7.68 2jrpA11 GLY 16 HA2 -0.17 0.06 0.30 -0.51 4.01 3.68 2jrpA11 GLY 16 HA3 -0.11 0.22 0.80 -0.51 4.01 4.41 2jrpA11 ASP 17 H -0.06 0.24 -0.39 -0.55 8.40 7.64 2jrpA11 ASP 17 HA -0.08 0.18 0.66 -0.75 4.63 4.64 2jrpA11 ASP 17 HB2 -0.01 0.02 0.05 -0.04 2.71 2.72 2jrpA11 ASP 17 HB3 -0.04 0.03 0.07 -0.04 2.70 2.71 2jrpA11 THR 18 H -0.00 0.02 -0.02 -0.55 8.28 7.73 2jrpA11 THR 18 HA 0.06 0.19 0.92 -0.75 4.39 4.80 2jrpA11 THR 18 HB 0.06 0.02 -0.09 -0.04 4.32 4.26 2jrpA11 THR 18 HG23 0.03 0.01 -0.23 -0.04 1.22 0.99 2jrpA11 ALA 19 H 0.13 0.81 0.23 -0.55 8.40 9.03 2jrpA11 ALA 19 HA 0.12 0.17 0.98 -0.75 4.34 4.86 2jrpA11 ALA 19 HB3 0.22 -0.00 -0.04 -0.04 1.41 1.54 2jrpA11 HIS 20 H 0.16 0.74 0.27 -0.55 8.41 9.03 2jrpA11 HIS 20 HA -0.05 0.12 0.85 -0.75 4.63 4.79 2jrpA11 HIS 20 HB2 -0.01 -0.07 0.06 -0.04 3.26 3.20 2jrpA11 HIS 20 HB3 0.01 0.01 0.18 -0.04 3.20 3.36 2jrpA11 HIS 20 HD2 -0.00 -0.10 -0.18 -0.04 6.97 6.64 2jrpA11 HIS 20 HE1 -0.03 -0.07 -0.02 -0.04 7.75 7.58 2jrpA11 CYS 21 H -0.50 0.76 0.46 -0.55 8.50 8.68 2jrpA11 CYS 21 HA -0.03 0.03 0.75 -0.75 4.58 4.57 2jrpA11 CYS 21 HB2 -0.30 0.06 0.28 -0.04 2.97 2.96 2jrpA11 CYS 21 HB3 -0.11 -0.14 0.10 -0.04 2.97 2.78 2jrpA11 GLU 22 H -0.00 0.09 0.21 -0.55 8.60 8.35 2jrpA11 GLU 22 HA 0.08 0.13 0.19 -0.75 4.29 3.94 2jrpA11 GLU 22 HB2 0.02 -0.06 0.16 -0.04 2.09 2.16 2jrpA11 GLU 22 HB3 0.11 0.06 0.01 -0.04 1.99 2.13 2jrpA11 GLU 22 HG2 0.19 -0.01 -0.04 -0.04 2.34 2.43 2jrpA11 GLU 22 HG3 0.08 -0.00 0.01 -0.04 2.34 2.39 2jrpA11 THR 23 H -0.05 0.08 0.14 -0.55 8.28 7.90 2jrpA11 THR 23 HA -0.03 0.26 0.80 -0.75 4.39 4.66 2jrpA11 THR 23 HB -0.11 0.01 0.01 -0.04 4.32 4.19 2jrpA11 THR 23 HG23 -0.14 -0.00 -0.04 -0.04 1.22 1.00 2jrpA11 CYS 24 H -0.06 -0.04 -0.23 -0.55 8.50 7.62 2jrpA11 CYS 24 HA -0.05 0.22 0.88 -0.75 4.58 4.88 2jrpA11 CYS 24 HB2 -0.05 0.02 -0.12 -0.04 2.97 2.78 2jrpA11 CYS 24 HB3 -0.02 0.09 -0.02 -0.04 2.97 2.97 2jrpA11 ALA 25 H -0.06 0.18 0.01 -0.55 8.40 7.98 2jrpA11 ALA 25 HA -0.12 0.18 0.52 -0.75 4.34 4.17 2jrpA11 ALA 25 HB3 -0.04 0.01 0.12 -0.04 1.41 1.46 2jrpA11 LYS 26 H -0.29 0.57 0.14 -0.55 8.42 8.28 2jrpA11 LYS 26 HA -0.24 0.16 0.78 -0.75 4.32 4.27 2jrpA11 LYS 26 HB2 -0.37 -0.05 -0.03 -0.04 1.87 1.37 2jrpA11 LYS 26 HB3 -0.55 0.01 -0.02 -0.04 1.79 1.18 2jrpA11 LYS 26 HG2 -0.11 0.12 -0.18 -0.04 1.46 1.25 2jrpA11 LYS 26 HG3 -0.12 -0.15 -0.73 -0.04 1.46 0.42 2jrpA11 LYS 26 HD2 -0.00 0.02 -0.13 -0.04 1.69 1.53 2jrpA11 LYS 26 HD3 0.01 -0.05 -0.11 -0.04 1.68 1.49 2jrpA11 LYS 26 HE2 0.19 -0.05 -0.07 -0.04 2.99 3.02 2jrpA11 LYS 26 HE3 0.01 0.01 -0.07 -0.04 2.99 2.90 2jrpA11 ASP 27 H -0.32 0.24 0.11 -0.55 8.40 7.88 2jrpA11 ASP 27 HA -0.27 0.25 0.91 -0.75 4.63 4.77 2jrpA11 ASP 27 HB2 -0.07 -0.01 0.06 -0.04 2.71 2.65 2jrpA11 ASP 27 HB3 -0.02 0.01 -0.09 -0.04 2.70 2.56 2jrpA11 PHE 28 H -0.09 0.81 0.27 -0.55 8.34 8.77 2jrpA11 PHE 28 HA 0.02 0.13 0.85 -0.75 4.62 4.86 2jrpA11 PHE 28 HB2 0.02 -0.04 0.09 -0.04 3.15 3.18 2jrpA11 PHE 28 HB3 0.02 0.05 0.03 -0.04 3.06 3.12 2jrpA11 PHE 28 HD2 0.01 0.04 -0.05 -0.04 7.28 7.24 2jrpA11 PHE 28 HE2 -0.00 -0.01 -0.07 -0.04 7.38 7.26 2jrpA11 PHE 28 HZ -0.01 -0.04 -0.06 -0.04 7.32 7.18 2jrpA11 SER 29 H 0.17 0.14 0.18 -0.55 8.46 8.41 2jrpA11 SER 29 HA 0.08 0.12 0.66 -0.75 4.49 4.59 2jrpA11 SER 29 HB2 0.08 -0.04 0.13 -0.04 3.95 4.07 2jrpA11 SER 29 HB3 0.06 0.10 0.01 -0.04 3.93 4.07 2jrpA11 LEU 30 H 0.07 0.43 0.28 -0.55 8.37 8.60 2jrpA11 LEU 30 HA 0.08 0.15 0.49 -0.75 4.35 4.32 2jrpA11 LEU 30 HB2 0.04 0.16 -0.22 -0.04 1.64 1.58 2jrpA11 LEU 30 HB3 0.14 -0.02 -0.37 -0.04 1.64 1.35 2jrpA11 LEU 30 HG 0.10 -0.11 -0.37 -0.04 1.64 1.21 2jrpA11 LEU 30 HD13 0.10 -0.00 -0.37 -0.04 0.93 0.62 2jrpA11 LEU 30 HD23 0.10 0.05 -0.42 -0.04 0.89 0.59 2jrpA11 GLN 31 H 0.06 0.77 0.17 -0.55 8.47 8.92 2jrpA11 GLN 31 HA 0.07 0.16 0.96 -0.75 4.36 4.80 2jrpA11 GLN 31 HB2 -0.04 -0.01 -0.06 -0.04 2.15 1.98 2jrpA11 GLN 31 HB3 -0.06 0.04 0.05 -0.04 2.02 2.01 2jrpA11 GLN 31 HG2 -0.35 0.05 -0.37 -0.04 2.40 1.69 2jrpA11 GLN 31 HG3 -0.49 -0.01 -0.01 -0.04 2.39 1.84 2jrpA11 GLN 31 HE21 -0.26 0.00 -0.04 -0.04 6.97 6.63 2jrpA11 GLN 31 HE22 -1.24 -0.00 -0.05 -0.04 7.69 6.36 2jrpA11 ALA 32 H 0.21 0.17 0.08 -0.55 8.40 8.31 2jrpA11 ALA 32 HA 0.42 0.05 0.37 -0.75 4.34 4.42 2jrpA11 ALA 32 HB3 0.40 0.00 0.14 -0.04 1.41 1.91 2jrpA11 LEU 33 H 0.01 0.49 0.16 -0.55 8.37 8.48 2jrpA11 LEU 33 HA -0.05 0.09 0.65 -0.75 4.35 4.28 2jrpA11 LEU 33 HB2 -0.04 0.19 0.17 -0.04 1.64 1.92 2jrpA11 LEU 33 HB3 -0.06 -0.04 -0.14 -0.04 1.64 1.35 2jrpA11 LEU 33 HG -0.06 0.00 -0.11 -0.04 1.64 1.44 2jrpA11 LEU 33 HD13 -0.05 -0.01 -0.09 -0.04 0.93 0.74 2jrpA11 LEU 33 HD23 -0.10 0.00 -0.20 -0.04 0.89 0.55 2jrpA11 CYS 34 H -0.04 0.26 0.08 -0.55 8.50 8.25 2jrpA11 CYS 34 HA -0.09 0.14 0.85 -0.75 4.58 4.74 2jrpA11 CYS 34 HB2 -0.05 -0.12 -0.01 -0.04 2.97 2.75 2jrpA11 CYS 34 HB3 -0.05 -0.10 0.03 -0.04 2.97 2.81 2jrpA11 PRO 35 HA -0.06 0.09 0.19 -0.51 4.44 4.14 2jrpA11 PRO 35 HB2 -0.06 0.04 -0.04 -0.04 2.28 2.18 2jrpA11 PRO 35 HB3 -0.07 0.06 0.08 -0.04 2.02 2.05 2jrpA11 PRO 35 HG2 -0.07 -0.14 0.10 -0.04 2.03 1.88 2jrpA11 PRO 35 HG3 -0.09 0.33 0.13 -0.04 2.03 2.35 2jrpA11 PRO 35 HD2 -0.10 -0.02 0.21 -0.04 3.68 3.73 2jrpA11 PRO 35 HD3 -0.11 0.20 0.26 -0.04 3.65 3.97 2jrpA11 ASP 36 H -0.07 0.07 -0.12 -0.55 8.40 7.73 2jrpA11 ASP 36 HA -0.05 0.07 0.33 -0.75 4.63 4.23 2jrpA11 ASP 36 HB2 -0.05 -0.01 0.08 -0.04 2.71 2.69 2jrpA11 ASP 36 HB3 -0.06 -0.10 0.03 -0.04 2.70 2.54 2jrpA11 CYS 37 H -0.08 -0.01 -0.27 -0.55 8.50 7.59 2jrpA11 CYS 37 HA -0.11 0.20 0.89 -0.75 4.58 4.80 2jrpA11 CYS 37 HB2 -0.34 0.05 0.02 -0.04 2.97 2.66 2jrpA11 CYS 37 HB3 -0.17 -0.00 -0.01 -0.04 2.97 2.74 2jrpA11 ARG 38 H -0.08 0.22 -0.15 -0.55 8.46 7.90 2jrpA11 ARG 38 HA -0.06 0.23 0.42 -0.75 4.34 4.17 2jrpA11 ARG 38 HB2 -0.06 0.17 0.11 -0.04 1.90 2.08 2jrpA11 ARG 38 HB3 -0.05 -0.06 0.19 -0.04 1.80 1.84 2jrpA11 ARG 38 HG2 -0.05 -0.04 -0.09 -0.04 1.67 1.45 2jrpA11 ARG 38 HG3 -0.05 -0.03 -0.10 -0.04 1.67 1.45 2jrpA11 ARG 38 HD2 -0.04 -0.04 -0.04 -0.04 3.22 3.05 2jrpA11 ARG 38 HD3 -0.05 0.01 -0.02 -0.04 3.22 3.13 2jrpA11 GLN 39 H -0.05 0.46 0.44 -0.55 8.47 8.77 2jrpA11 GLN 39 HA -0.03 0.01 0.36 -0.75 4.36 3.94 2jrpA11 GLN 39 HB2 0.01 0.04 0.01 -0.04 2.15 2.16 2jrpA11 GLN 39 HB3 -0.03 0.00 0.16 -0.04 2.02 2.11 2jrpA11 GLN 39 HG2 -0.09 -0.04 -0.19 -0.04 2.40 2.04 2jrpA11 GLN 39 HG3 -0.10 -0.04 -1.09 -0.04 2.39 1.12 2jrpA11 GLN 39 HE21 -0.26 -0.02 -0.13 -0.04 6.97 6.52 2jrpA11 GLN 39 HE22 -1.04 -0.05 -0.08 -0.04 7.69 6.48 2jrpA11 PRO 40 HA -0.05 -0.03 0.35 -0.51 4.44 4.20 2jrpA11 PRO 40 HB2 0.07 0.04 -0.00 -0.04 2.28 2.34 2jrpA11 PRO 40 HB3 0.04 0.03 0.09 -0.04 2.02 2.14 2jrpA11 PRO 40 HG2 0.02 0.04 0.07 -0.04 2.03 2.12 2jrpA11 PRO 40 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 2jrpA11 PRO 40 HD2 0.02 0.12 0.18 -0.04 3.68 3.96 2jrpA11 PRO 40 HD3 -0.02 0.12 0.17 -0.04 3.65 3.87 2jrpA11 LEU 41 H 0.11 0.08 0.11 -0.55 8.37 8.13 2jrpA11 LEU 41 HA 0.08 0.24 0.81 -0.75 4.35 4.72 2jrpA11 LEU 41 HB2 0.30 0.03 -0.10 -0.04 1.64 1.83 2jrpA11 LEU 41 HB3 0.13 -0.30 -0.07 -0.04 1.64 1.35 2jrpA11 LEU 41 HG 0.11 0.12 -0.07 -0.04 1.64 1.75 2jrpA11 LEU 41 HD13 0.00 -0.06 0.04 -0.04 0.93 0.87 2jrpA11 LEU 41 HD23 0.02 -0.04 -0.26 -0.04 0.89 0.57 2jrpA11 GLN 42 H 0.06 -0.00 -0.22 -0.55 8.47 7.76 2jrpA11 GLN 42 HA 0.03 0.17 0.70 -0.75 4.36 4.49 2jrpA11 GLN 42 HB2 -0.03 0.06 0.11 -0.04 2.15 2.24 2jrpA11 GLN 42 HB3 0.06 0.22 0.22 -0.04 2.02 2.48 2jrpA11 GLN 42 HG2 0.02 -0.11 0.06 -0.04 2.40 2.33 2jrpA11 GLN 42 HG3 0.02 0.07 -0.33 -0.04 2.39 2.10 2jrpA11 GLN 42 HE21 -0.00 -0.05 0.04 -0.04 6.97 6.91 2jrpA11 GLN 42 HE22 -0.01 0.02 0.04 -0.04 7.69 7.70 2jrpA11 VAL 43 H 0.01 0.17 0.15 -0.55 8.24 8.02 2jrpA11 VAL 43 HA -0.22 0.17 0.60 -0.75 4.13 3.93 2jrpA11 VAL 43 HB -0.04 -0.03 0.19 -0.04 2.12 2.20 2jrpA11 VAL 43 HG13 -0.17 0.00 -0.16 -0.04 0.97 0.60 2jrpA11 VAL 43 HG23 -0.02 0.01 0.01 -0.04 0.95 0.92 2jrpA11 LEU 44 H -0.08 0.82 0.43 -0.55 8.37 8.99 2jrpA11 LEU 44 HA -0.03 0.11 0.86 -0.75 4.35 4.53 2jrpA11 LEU 44 HB2 -0.02 -0.06 0.15 -0.04 1.64 1.67 2jrpA11 LEU 44 HB3 -0.04 0.00 0.00 -0.04 1.64 1.56 2jrpA11 LEU 44 HG 0.07 0.15 0.01 -0.04 1.64 1.82 2jrpA11 LEU 44 HD13 -0.03 -0.02 -0.02 -0.04 0.93 0.83 2jrpA11 LEU 44 HD23 0.01 -0.00 -0.09 -0.04 0.89 0.77 2jrpA11 LYS 45 H -0.04 0.17 0.19 -0.55 8.42 8.19 2jrpA11 LYS 45 HA -0.05 0.16 0.93 -0.75 4.32 4.60 2jrpA11 LYS 45 HB2 -0.03 -0.04 0.16 -0.04 1.87 1.93 2jrpA11 LYS 45 HB3 -0.03 0.09 0.03 -0.04 1.79 1.84 2jrpA11 LYS 45 HG2 -0.05 0.03 -0.06 -0.04 1.46 1.34 2jrpA11 LYS 45 HG3 -0.04 0.02 -0.11 -0.04 1.46 1.29 2jrpA11 LYS 45 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.63 2jrpA11 LYS 45 HD3 -0.02 0.02 -0.01 -0.04 1.68 1.63 2jrpA11 LYS 45 HE2 -0.03 0.00 -0.03 -0.04 2.99 2.90 2jrpA11 LYS 45 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.93 2jrpA11 ALA 46 H -0.04 0.65 0.39 -0.55 8.40 8.85 2jrpA11 ALA 46 HA -0.03 0.20 0.89 -0.75 4.34 4.64 2jrpA11 ALA 46 HB3 -0.03 -0.02 0.04 -0.04 1.41 1.35 2jrpA11 CYS 47 H -0.02 0.14 0.14 -0.55 8.50 8.21 2jrpA11 CYS 47 HA -0.02 0.11 0.38 -0.75 4.58 4.30 2jrpA11 CYS 47 HB2 -0.01 0.05 0.04 -0.04 2.97 3.01 2jrpA11 CYS 47 HB3 -0.02 0.03 0.13 -0.04 2.97 3.07 2jrpA11 GLY 48 H -0.02 0.01 -0.14 -0.55 8.43 7.74 2jrpA11 GLY 48 HA2 -0.02 0.27 0.87 -0.51 4.01 4.62 2jrpA11 GLY 48 HA3 -0.02 -0.00 0.30 -0.51 4.01 3.78 2jrpA11 ALA 49 H -0.02 0.32 -0.27 -0.55 8.40 7.88 2jrpA11 ALA 49 HA -0.02 0.16 0.60 -0.75 4.34 4.32 2jrpA11 ALA 49 HB3 -0.02 0.02 -0.12 -0.04 1.41 1.24 2jrpA11 VAL 50 H -0.03 0.22 0.08 -0.55 8.24 7.96 2jrpA11 VAL 50 HA -0.07 0.24 0.98 -0.75 4.13 4.52 2jrpA11 VAL 50 HB -0.07 -0.02 0.15 -0.04 2.12 2.14 2jrpA11 VAL 50 HG13 -0.20 0.01 -0.13 -0.04 0.97 0.60 2jrpA11 VAL 50 HG23 -0.04 -0.00 -0.15 -0.04 0.95 0.71 2jrpA11 ASP 51 H -0.07 0.58 0.20 -0.55 8.40 8.56 2jrpA11 ASP 51 HA 0.04 0.12 0.69 -0.75 4.63 4.72 2jrpA11 ASP 51 HB2 0.01 -0.02 0.05 -0.04 2.71 2.71 2jrpA11 ASP 51 HB3 0.12 0.04 -0.08 -0.04 2.70 2.74 2jrpA11 TYR 52 H 0.23 0.18 0.18 -0.55 8.29 8.33 2jrpA11 TYR 52 HA 0.09 0.25 0.91 -0.75 4.56 5.05 2jrpA11 TYR 52 HB2 0.11 -0.01 0.27 -0.04 3.06 3.39 2jrpA11 TYR 52 HB3 0.07 0.00 0.04 -0.04 2.98 3.05 2jrpA11 TYR 52 HD2 0.06 -0.06 -0.06 -0.04 7.15 7.04 2jrpA11 TYR 52 HE2 0.04 0.03 -0.04 -0.04 6.85 6.84 2jrpA11 PHE 53 H 0.21 0.72 0.08 -0.55 8.34 8.81 2jrpA11 PHE 53 HA 0.09 0.10 0.71 -0.75 4.62 4.76 2jrpA11 PHE 53 HB2 0.06 0.01 -0.39 -0.04 3.15 2.78 2jrpA11 PHE 53 HB3 0.03 -0.01 0.06 -0.04 3.06 3.09 2jrpA11 PHE 53 HD2 0.05 -0.00 -0.20 -0.04 7.28 7.08 2jrpA11 PHE 53 HE2 0.03 -0.02 -0.04 -0.04 7.38 7.31 2jrpA11 PHE 53 HZ 0.02 -0.05 -0.21 -0.04 7.32 7.04 2jrpA11 CYS 54 H -0.09 0.22 0.04 -0.55 8.50 8.12 2jrpA11 CYS 54 HA -0.00 0.06 0.54 -0.75 4.58 4.43 2jrpA11 CYS 54 HB2 -0.23 -0.07 0.00 -0.04 2.97 2.63 2jrpA11 CYS 54 HB3 -0.10 0.06 0.11 -0.04 2.97 3.00 2jrpA11 GLN 55 H 0.12 0.37 0.26 -0.55 8.47 8.66 2jrpA11 GLN 55 HA 0.15 0.41 0.66 -0.75 4.36 4.83 2jrpA11 GLN 55 HB2 0.07 -0.09 0.23 -0.04 2.15 2.32 2jrpA11 GLN 55 HB3 0.07 0.03 0.05 -0.04 2.02 2.13 2jrpA11 GLN 55 HG2 0.38 -0.03 -0.08 -0.04 2.40 2.62 2jrpA11 GLN 55 HG3 0.06 0.00 0.03 -0.04 2.39 2.44 2jrpA11 GLN 55 HE21 0.00 -0.01 0.00 -0.04 6.97 6.93 2jrpA11 GLN 55 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.65 2jrpA11 ASN 56 H 0.02 0.10 0.11 -0.55 8.53 8.21 2jrpA11 ASN 56 HA 0.01 0.16 0.76 -0.75 4.76 4.94 2jrpA11 ASN 56 HB2 0.01 0.01 0.08 -0.04 2.88 2.94 2jrpA11 ASN 56 HB3 -0.01 -0.01 0.18 -0.04 2.79 2.91 2jrpA11 ASN 56 HD21 -0.00 -0.02 -0.00 -0.04 7.03 6.97 2jrpA11 ASN 56 HD22 -0.00 0.02 -0.04 -0.04 7.74 7.68 2jrpA11 GLY 57 H 0.00 0.27 -0.04 -0.55 8.43 8.11 2jrpA11 GLY 57 HA2 -0.01 0.04 0.28 -0.51 4.01 3.81 2jrpA11 GLY 57 HA3 -0.16 0.19 0.77 -0.51 4.01 4.30 2jrpA11 HIS 58 H -0.06 0.07 -0.35 -0.55 8.41 7.52 2jrpA11 HIS 58 HA -0.00 0.25 0.96 -0.75 4.63 5.08 2jrpA11 HIS 58 HB2 -0.02 -0.09 0.08 -0.04 3.26 3.19 2jrpA11 HIS 58 HB3 -0.02 -0.01 0.00 -0.04 3.20 3.13 2jrpA11 HIS 58 HD2 0.00 0.20 -0.44 -0.04 6.97 6.69 2jrpA11 HIS 58 HE1 0.00 0.57 0.01 -0.04 7.75 8.28 2jrpA11 GLY 59 H 0.07 0.36 0.02 -0.55 8.43 8.33 2jrpA11 GLY 59 HA2 0.05 0.06 0.33 -0.51 4.01 3.94 2jrpA11 GLY 59 HA3 0.03 -0.01 0.58 -0.51 4.01 4.10 2jrpA11 LEU 60 H -0.01 0.13 -0.04 -0.55 8.37 7.90 2jrpA11 LEU 60 HA -0.13 -0.03 0.18 -0.75 4.35 3.60 2jrpA11 LEU 60 HB2 0.43 -0.04 -0.03 -0.04 1.64 1.96 2jrpA11 LEU 60 HB3 0.24 0.25 0.31 -0.04 1.64 2.39 2jrpA11 LEU 60 HG 0.06 -0.06 -0.00 -0.04 1.64 1.60 2jrpA11 LEU 60 HD13 0.12 -0.01 -0.06 -0.04 0.93 0.94 2jrpA11 LEU 60 HD23 0.08 0.02 -0.17 -0.04 0.89 0.78 2jrpA11 ILE 61 H -0.67 0.11 0.04 -0.55 8.25 7.17 2jrpA11 ILE 61 HA -0.13 0.11 0.69 -0.75 4.18 4.10 2jrpA11 ILE 61 HB -0.34 0.04 0.05 -0.04 1.89 1.60 2jrpA11 ILE 61 HG12 -0.23 -0.09 0.03 -0.04 1.49 1.17 2jrpA11 ILE 61 HG13 -0.13 0.01 0.02 -0.04 1.21 1.07 2jrpA11 ILE 61 HG23 -0.12 0.05 -0.09 -0.04 0.93 0.73 2jrpA11 ILE 61 HD13 -0.08 0.01 -0.13 -0.04 0.88 0.64 2jrpA11 SER 62 H -0.03 0.17 0.17 -0.55 8.46 8.22 2jrpA11 SER 62 HA 0.13 0.08 0.41 -0.75 4.49 4.34 2jrpA11 SER 62 HB2 0.03 0.11 0.16 -0.04 3.95 4.21 2jrpA11 SER 62 HB3 0.00 -0.02 0.12 -0.04 3.93 3.99 2jrpA11 LYS 63 H 0.18 0.18 0.20 -0.55 8.42 8.43 2jrpA11 LYS 63 HA 0.17 0.14 0.30 -0.75 4.32 4.18 2jrpA11 LYS 63 HB2 0.20 0.05 0.13 -0.04 1.87 2.21 2jrpA11 LYS 63 HB3 0.26 0.03 0.14 -0.04 1.79 2.18 2jrpA11 LYS 63 HG2 0.11 -0.08 0.08 -0.04 1.46 1.53 2jrpA11 LYS 63 HG3 0.10 0.06 -0.20 -0.04 1.46 1.38 2jrpA11 LYS 63 HD2 0.09 0.03 -0.01 -0.04 1.69 1.76 2jrpA11 LYS 63 HD3 0.07 -0.00 0.02 -0.04 1.68 1.72 2jrpA11 LYS 63 HE2 0.05 -0.02 -0.01 -0.04 2.99 2.97 2jrpA11 LYS 63 HE3 0.06 0.02 -0.04 -0.04 2.99 2.99 2jrpA11 LYS 64 H 0.05 -0.03 -0.54 -0.55 8.42 7.34 2jrpA11 LYS 64 HA 0.04 0.20 0.66 -0.75 4.32 4.47 2jrpA11 LYS 64 HB2 0.01 -0.02 -0.04 -0.04 1.87 1.79 2jrpA11 LYS 64 HB3 0.02 0.06 0.08 -0.04 1.79 1.91 2jrpA11 LYS 64 HG2 0.05 0.05 -0.05 -0.04 1.46 1.47 2jrpA11 LYS 64 HG3 0.05 -0.11 -0.01 -0.04 1.46 1.34 2jrpA11 LYS 64 HD2 0.03 0.04 0.00 -0.04 1.69 1.72 2jrpA11 LYS 64 HD3 0.03 -0.00 -0.01 -0.04 1.68 1.66 2jrpA11 LYS 64 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.92 2jrpA11 LYS 64 HE3 0.01 0.02 -0.03 -0.04 2.99 2.96 2jrpA11 ARG 65 H -0.03 0.42 -0.23 -0.55 8.46 8.06 2jrpA11 ARG 65 HA -0.08 0.23 0.78 -0.75 4.34 4.51 2jrpA11 ARG 65 HB2 -0.04 -0.05 -0.04 -0.04 1.90 1.73 2jrpA11 ARG 65 HB3 -0.05 -0.01 0.04 -0.04 1.80 1.74 2jrpA11 ARG 65 HG2 -0.07 -0.05 0.04 -0.04 1.67 1.54 2jrpA11 ARG 65 HG3 -0.06 0.06 0.10 -0.04 1.67 1.73 2jrpA11 ARG 65 HD2 -0.04 -0.06 0.02 -0.04 3.22 3.10 2jrpA11 ARG 65 HD3 -0.04 0.00 0.02 -0.04 3.22 3.16 2jrpA11 VAL 66 H -0.12 0.07 -0.19 -0.55 8.24 7.45 2jrpA11 VAL 66 HA -0.18 0.05 0.52 -0.75 4.13 3.77 2jrpA11 VAL 66 HB -0.23 0.06 0.07 -0.04 2.12 1.97 2jrpA11 VAL 66 HG13 -0.04 0.01 -0.25 -0.04 0.97 0.65 2jrpA11 VAL 66 HG23 -0.02 -0.01 -0.11 -0.04 0.95 0.77 2jrpA11 ASN 67 H -0.20 0.39 0.26 -0.55 8.53 8.43 2jrpA11 ASN 67 HA -0.32 0.13 0.59 -0.75 4.76 4.40 2jrpA11 ASN 67 HB2 -0.13 0.07 0.06 -0.04 2.88 2.84 2jrpA11 ASN 67 HB3 -0.10 -0.05 0.14 -0.04 2.79 2.73 2jrpA11 ASN 67 HD21 -0.05 -0.02 -0.08 -0.04 7.03 6.83 2jrpA11 ASN 67 HD22 -0.09 0.04 -0.05 -0.04 7.74 7.60 2jrpA11 PHE 68 H -0.60 0.29 0.09 -0.55 8.34 7.56 2jrpA11 PHE 68 HA 0.01 0.17 0.42 -0.75 4.62 4.46 2jrpA11 PHE 68 HB2 0.03 -0.05 0.08 -0.04 3.15 3.17 2jrpA11 PHE 68 HB3 0.04 0.01 -0.20 -0.04 3.06 2.87 2jrpA11 PHE 68 HD2 0.04 -0.09 -0.05 -0.04 7.28 7.13 2jrpA11 PHE 68 HE2 0.05 -0.05 0.00 -0.04 7.38 7.35 2jrpA11 PHE 68 HZ 0.05 0.01 0.05 -0.04 7.32 7.39 2jrpA11 VAL 69 H 0.07 0.66 0.35 -0.55 8.24 8.78 2jrpA11 VAL 69 HA 0.03 0.13 0.84 -0.75 4.13 4.39 2jrpA11 VAL 69 HB -0.02 0.02 -0.16 -0.04 2.12 1.93 2jrpA11 VAL 69 HG13 -0.02 0.03 -0.06 -0.04 0.97 0.87 2jrpA11 VAL 69 HG23 -0.03 0.04 -0.02 -0.04 0.95 0.91 2jrpA11 ILE 70 H -0.01 0.11 0.11 -0.55 8.25 7.91 2jrpA11 ILE 70 HA 0.04 0.37 0.63 -0.75 4.18 4.46 2jrpA11 ILE 70 HB -0.10 -0.02 0.10 -0.04 1.89 1.83 2jrpA11 ILE 70 HG12 0.05 -0.00 -0.13 -0.04 1.49 1.36 2jrpA11 ILE 70 HG13 -0.03 -0.02 0.03 -0.04 1.21 1.16 2jrpA11 ILE 70 HG23 -0.06 0.01 -0.04 -0.04 0.93 0.80 2jrpA11 ILE 70 HD13 -0.41 -0.01 -0.04 -0.04 0.88 0.38 2jrpA11 SER 71 H 0.02 0.30 0.26 -0.55 8.46 8.50 2jrpA11 SER 71 HA -0.03 0.21 0.85 -0.75 4.49 4.76 2jrpA11 SER 71 HB2 -0.00 0.00 -0.05 -0.04 3.95 3.86 2jrpA11 SER 71 HB3 -0.03 -0.02 0.05 -0.04 3.93 3.89 2jrpA11 ASP 72 H -0.05 0.17 0.10 -0.55 8.40 8.08 2jrpA11 ASP 72 HA -0.03 -0.02 0.53 -0.75 4.63 4.36 2jrpA11 ASP 72 HB2 -0.14 0.04 0.19 -0.04 2.71 2.76 2jrpA11 ASP 72 HB3 -0.29 0.02 0.03 -0.04 2.70 2.43 2jrpA11 GLN 73 H 0.06 0.08 0.34 -0.55 8.47 8.41 2jrpA11 GLN 73 HA 0.09 0.24 0.81 -0.75 4.36 4.74 2jrpA11 GLN 73 HB2 0.09 -0.02 0.11 -0.04 2.15 2.29 2jrpA11 GLN 73 HB3 0.07 -0.01 0.07 -0.04 2.02 2.11 2jrpA11 GLN 73 HG2 0.05 0.10 -0.41 -0.04 2.40 2.10 2jrpA11 GLN 73 HG3 0.07 -0.07 0.01 -0.04 2.39 2.36 2jrpA11 GLN 73 HE21 0.06 -0.04 -0.01 -0.04 6.97 6.93 2jrpA11 GLN 73 HE22 0.06 0.02 -0.04 -0.04 7.69 7.69 2jrpA11 LEU 74 H 0.12 -0.01 0.17 -0.55 8.37 8.10 2jrpA11 LEU 74 HA 0.11 0.11 0.52 -0.75 4.35 4.33 2jrpA11 LEU 74 HB2 0.10 0.01 0.13 -0.04 1.64 1.84 2jrpA11 LEU 74 HB3 0.13 0.01 0.19 -0.04 1.64 1.93 2jrpA11 LEU 74 HG 0.07 0.03 -0.18 -0.04 1.64 1.52 2jrpA11 LEU 74 HD13 0.06 -0.00 0.05 -0.04 0.93 1.00 2jrpA11 LEU 74 HD23 0.07 0.01 0.00 -0.04 0.89 0.93 2jrpA11 GLU 75 H 0.13 0.24 0.23 -0.55 8.60 8.65 2jrpA11 GLU 75 HA 0.15 0.04 0.39 -0.75 4.29 4.12 2jrpA11 GLU 75 HB2 -0.02 0.17 -0.34 -0.04 2.09 1.86 2jrpA11 GLU 75 HB3 -0.15 0.03 0.06 -0.04 1.99 1.88 2jrpA11 GLU 75 HG2 0.02 -0.06 -0.08 -0.04 2.34 2.17 2jrpA11 GLU 75 HG3 -0.06 0.04 -0.04 -0.04 2.34 2.24 2jrpA11 HIS 76 H 0.26 0.26 -1.14 -0.55 8.41 7.24 2jrpA11 HIS 76 HA 0.08 0.15 0.39 -0.75 4.63 4.49 2jrpA11 HIS 76 HB2 0.06 -0.02 -0.18 -0.04 3.26 3.09 2jrpA11 HIS 76 HB3 0.05 0.03 0.10 -0.04 3.20 3.34 2jrpA11 HIS 76 HD2 0.03 0.02 0.03 -0.04 6.97 7.00 2jrpA11 HIS 76 HE1 0.03 -0.04 0.01 -0.04 7.75 7.70 2jrpA11 HIS 77 H 0.28 -0.05 -0.79 -0.55 8.41 7.31 2jrpA11 HIS 77 HA 0.07 0.18 0.71 -0.75 4.63 4.84 2jrpA11 HIS 77 HB2 0.07 0.01 0.01 -0.04 3.26 3.30 2jrpA11 HIS 77 HB3 0.05 -0.03 -0.06 -0.04 3.20 3.11 2jrpA11 HIS 77 HD2 -0.03 -0.02 -0.03 -0.04 6.97 6.85 2jrpA11 HIS 77 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.70 2jrpA11 HIS 78 H 0.30 0.33 -0.15 -0.55 8.41 8.35 2jrpA11 HIS 78 HA 0.13 0.10 0.74 -0.75 4.63 4.84 2jrpA11 HIS 78 HB2 -0.02 0.14 0.14 -0.04 3.26 3.48 2jrpA11 HIS 78 HB3 -0.02 -0.06 0.02 -0.04 3.20 3.09 2jrpA11 HIS 78 HD2 0.06 -0.08 0.05 -0.04 6.97 6.96 2jrpA11 HIS 78 HE1 0.01 -0.01 0.01 -0.04 7.75 7.72 2jrpA11 HIS 79 H -0.04 0.19 0.10 -0.55 8.41 8.12 2jrpA11 HIS 79 HA -0.06 0.09 0.79 -0.75 4.63 4.69 2jrpA11 HIS 79 HB2 -0.04 -0.04 -0.09 -0.04 3.26 3.05 2jrpA11 HIS 79 HB3 -0.06 0.16 -0.28 -0.04 3.20 2.98 2jrpA11 HIS 79 HD2 -0.03 -0.01 -0.09 -0.04 6.97 6.80 2jrpA11 HIS 79 HE1 -0.08 -0.01 0.03 -0.04 7.75 7.65 2jrpA11 HIS 80 H -0.04 0.06 0.13 -0.55 8.41 8.02 2jrpA11 HIS 80 HA -0.04 0.15 0.54 -0.75 4.63 4.52 2jrpA11 HIS 80 HB2 -0.05 0.09 -0.07 -0.04 3.26 3.19 2jrpA11 HIS 80 HB3 -0.03 -0.04 -0.03 -0.04 3.20 3.05 2jrpA11 HIS 80 HD2 0.16 -0.01 -0.13 -0.04 6.97 6.94 2jrpA11 HIS 80 HE1 0.01 -0.00 0.01 -0.04 7.75 7.73 2jrpA11 HIS 81 H -0.28 0.11 0.09 -0.55 8.41 7.77 2jrpA11 HIS 81 HA -0.09 0.30 0.67 -0.75 4.63 4.75 2jrpA11 HIS 81 HB2 -0.01 0.04 0.08 -0.04 3.26 3.33 2jrpA11 HIS 81 HB3 -0.04 0.06 -0.02 -0.04 3.20 3.16 2jrpA11 HIS 81 HD2 0.16 0.01 -0.06 -0.04 6.97 7.03 2jrpA11 HIS 81 HE1 0.03 0.02 0.00 -0.04 7.75 7.76