============================================================================= 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 17.798 7.867 -1.666 -99.200 -91.000 HIS 10 0.900 15.039 14.323 -2.963 -99.200 -91.000 HIS 20 0.900 2.616 15.860 -2.303 -99.200 -91.000 PHE 28 1.000 4.089 7.354 -6.395 -99.200 -91.000 TYR 52 0.840 -5.746 -0.576 1.588 -99.200 -91.000 PHE 53 1.000 -8.121 -6.104 8.659 -99.200 -91.000 HIS 58 0.900 -4.176 -14.823 5.746 -99.200 -91.000 PHE 68 1.000 -0.837 0.188 5.038 -99.200 -91.000 HIS 76 0.900 -6.656 5.982 -14.656 -99.200 -91.000 HIS 77 0.900 -15.144 2.225 -10.811 -99.200 -91.000 HIS 78 0.900 -18.185 2.686 -16.994 -99.200 -91.000 HIS 79 0.900 -10.292 -0.234 -18.459 -99.200 -91.000 HIS 80 0.900 -18.206 -3.308 -22.595 -99.200 -91.000 HIS 81 0.900 -16.343 2.075 -24.702 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jrpA4 MET 1 HA 0.01 -0.12 0.21 -0.75 4.52 3.87 2jrpA4 MET 1 HB2 0.01 -0.00 -0.00 -0.04 2.15 2.12 2jrpA4 MET 1 HB3 0.01 0.03 -0.08 -0.04 2.03 1.95 2jrpA4 MET 1 HG2 0.01 -0.02 0.02 -0.04 2.63 2.60 2jrpA4 MET 1 HG3 0.01 0.00 0.02 -0.04 2.56 2.55 2jrpA4 MET 1 HE3 0.00 -0.00 -0.00 -0.04 2.10 2.05 2jrpA4 GLU 2 H 0.01 0.06 0.07 -0.55 8.60 8.19 2jrpA4 GLU 2 HA 0.00 0.11 0.59 -0.75 4.29 4.24 2jrpA4 GLU 2 HB2 0.00 0.01 0.07 -0.04 2.09 2.13 2jrpA4 GLU 2 HB3 -0.00 -0.02 0.05 -0.04 1.99 1.98 2jrpA4 GLU 2 HG2 -0.02 0.04 -0.19 -0.04 2.34 2.13 2jrpA4 GLU 2 HG3 -0.00 -0.01 0.07 -0.04 2.34 2.36 2jrpA4 ILE 3 H 0.00 0.12 0.18 -0.55 8.25 8.00 2jrpA4 ILE 3 HA -0.00 0.09 0.36 -0.75 4.18 3.87 2jrpA4 ILE 3 HB 0.02 -0.06 0.20 -0.04 1.89 2.01 2jrpA4 ILE 3 HG12 0.02 0.11 0.03 -0.04 1.49 1.61 2jrpA4 ILE 3 HG13 0.01 -0.02 0.17 -0.04 1.21 1.33 2jrpA4 ILE 3 HG23 0.03 -0.00 -0.14 -0.04 0.93 0.78 2jrpA4 ILE 3 HD13 0.02 -0.00 -0.01 -0.04 0.88 0.84 2jrpA4 THR 4 H -0.01 0.26 0.28 -0.55 8.28 8.25 2jrpA4 THR 4 HA -0.02 0.32 1.02 -0.75 4.39 4.95 2jrpA4 THR 4 HB -0.07 0.01 -0.07 -0.04 4.32 4.16 2jrpA4 THR 4 HG23 -0.17 -0.00 -0.38 -0.04 1.22 0.62 2jrpA4 CYS 5 H 0.03 0.31 0.25 -0.55 8.50 8.53 2jrpA4 CYS 5 HA -0.00 0.16 0.65 -0.75 4.58 4.63 2jrpA4 CYS 5 HB2 0.10 0.03 0.15 -0.04 2.97 3.21 2jrpA4 CYS 5 HB3 0.10 0.21 0.20 -0.04 2.97 3.44 2jrpA4 PRO 6 HA 0.02 0.11 0.23 -0.51 4.44 4.30 2jrpA4 PRO 6 HB2 -0.00 0.03 0.03 -0.04 2.28 2.29 2jrpA4 PRO 6 HB3 -0.02 0.05 0.09 -0.04 2.02 2.10 2jrpA4 PRO 6 HG2 -0.01 0.01 -0.01 -0.04 2.03 1.98 2jrpA4 PRO 6 HG3 -0.08 0.06 0.06 -0.04 2.03 2.03 2jrpA4 PRO 6 HD2 -0.02 0.05 0.20 -0.04 3.68 3.87 2jrpA4 PRO 6 HD3 -0.10 0.25 0.25 -0.04 3.65 4.01 2jrpA4 VAL 7 H 0.05 -0.05 -0.64 -0.55 8.24 7.05 2jrpA4 VAL 7 HA 0.04 0.25 0.95 -0.75 4.13 4.62 2jrpA4 VAL 7 HB 0.04 0.03 -0.08 -0.04 2.12 2.06 2jrpA4 VAL 7 HG13 0.07 -0.00 -0.03 -0.04 0.97 0.96 2jrpA4 VAL 7 HG23 0.04 0.00 -0.10 -0.04 0.95 0.85 2jrpA4 CYS 8 H 0.09 0.02 -0.08 -0.55 8.50 7.99 2jrpA4 CYS 8 HA 0.13 0.21 0.93 -0.75 4.58 5.10 2jrpA4 CYS 8 HB2 0.35 0.01 -0.01 -0.04 2.97 3.27 2jrpA4 CYS 8 HB3 0.12 0.00 -0.05 -0.04 2.97 3.00 2jrpA4 HIS 9 H 0.08 0.23 -0.11 -0.55 8.41 8.07 2jrpA4 HIS 9 HA -0.03 0.14 0.41 -0.75 4.63 4.40 2jrpA4 HIS 9 HB2 -0.06 0.05 0.04 -0.04 3.26 3.25 2jrpA4 HIS 9 HB3 -0.16 -0.04 0.17 -0.04 3.20 3.13 2jrpA4 HIS 9 HD2 -0.11 -0.03 -0.01 -0.04 6.97 6.77 2jrpA4 HIS 9 HE1 -0.02 0.00 -0.07 -0.04 7.75 7.62 2jrpA4 HIS 10 H -0.03 0.37 0.53 -0.55 8.41 8.74 2jrpA4 HIS 10 HA -0.14 0.08 0.55 -0.75 4.63 4.37 2jrpA4 HIS 10 HB2 -0.02 -0.02 -0.01 -0.04 3.26 3.18 2jrpA4 HIS 10 HB3 -0.02 0.02 0.11 -0.04 3.20 3.26 2jrpA4 HIS 10 HD2 0.00 -0.02 0.04 -0.04 6.97 6.95 2jrpA4 HIS 10 HE1 0.03 -0.04 -0.11 -0.04 7.75 7.59 2jrpA4 ALA 11 H 0.02 0.09 0.15 -0.55 8.40 8.11 2jrpA4 ALA 11 HA -0.02 0.26 0.73 -0.75 4.34 4.55 2jrpA4 ALA 11 HB3 -0.00 -0.00 0.12 -0.04 1.41 1.48 2jrpA4 LEU 12 H 0.02 0.63 0.35 -0.55 8.37 8.82 2jrpA4 LEU 12 HA 0.05 0.03 0.62 -0.75 4.35 4.31 2jrpA4 LEU 12 HB2 0.06 -0.03 -0.11 -0.04 1.64 1.52 2jrpA4 LEU 12 HB3 0.09 0.07 -0.24 -0.04 1.64 1.52 2jrpA4 LEU 12 HG 0.04 0.09 -0.25 -0.04 1.64 1.48 2jrpA4 LEU 12 HD13 0.14 0.00 -0.26 -0.04 0.93 0.77 2jrpA4 LEU 12 HD23 0.07 -0.04 -0.07 -0.04 0.89 0.81 2jrpA4 GLU 13 H 0.10 0.60 0.22 -0.55 8.60 8.97 2jrpA4 GLU 13 HA 0.04 0.09 0.65 -0.75 4.29 4.32 2jrpA4 GLU 13 HB2 0.20 0.04 0.20 -0.04 2.09 2.49 2jrpA4 GLU 13 HB3 0.04 0.00 0.03 -0.04 1.99 2.02 2jrpA4 GLU 13 HG2 0.05 0.00 -0.03 -0.04 2.34 2.32 2jrpA4 GLU 13 HG3 0.10 -0.02 0.03 -0.04 2.34 2.40 2jrpA4 ARG 14 H 0.03 0.24 0.19 -0.55 8.46 8.37 2jrpA4 ARG 14 HA 0.05 0.02 0.63 -0.75 4.34 4.28 2jrpA4 ARG 14 HB2 0.01 0.01 0.08 -0.04 1.90 1.96 2jrpA4 ARG 14 HB3 -0.00 -0.03 0.13 -0.04 1.80 1.86 2jrpA4 ARG 14 HG2 -0.01 -0.07 -0.23 -0.04 1.67 1.31 2jrpA4 ARG 14 HG3 0.00 0.06 -0.10 -0.04 1.67 1.59 2jrpA4 ARG 14 HD2 -0.05 0.01 -0.02 -0.04 3.22 3.11 2jrpA4 ARG 14 HD3 -0.05 -0.06 -0.02 -0.04 3.22 3.05 2jrpA4 ASN 15 H 0.03 0.86 0.26 -0.55 8.53 9.14 2jrpA4 ASN 15 HA -0.00 0.10 0.78 -0.75 4.76 4.88 2jrpA4 ASN 15 HB2 -0.01 0.07 -0.15 -0.04 2.88 2.76 2jrpA4 ASN 15 HB3 0.02 -0.05 0.13 -0.04 2.79 2.85 2jrpA4 ASN 15 HD21 -0.03 0.07 0.02 -0.04 7.03 7.05 2jrpA4 ASN 15 HD22 -0.02 -0.03 -0.01 -0.04 7.74 7.64 2jrpA4 GLY 16 H -0.01 0.17 0.00 -0.55 8.43 8.04 2jrpA4 GLY 16 HA2 -0.01 0.05 0.35 -0.51 4.01 3.89 2jrpA4 GLY 16 HA3 0.01 -0.02 0.42 -0.51 4.01 3.91 2jrpA4 ASP 17 H 0.05 0.12 0.29 -0.55 8.40 8.31 2jrpA4 ASP 17 HA 0.12 0.15 0.49 -0.75 4.63 4.64 2jrpA4 ASP 17 HB2 0.12 -0.03 0.11 -0.04 2.71 2.88 2jrpA4 ASP 17 HB3 0.08 -0.00 0.12 -0.04 2.70 2.86 2jrpA4 THR 18 H 0.05 0.39 -0.07 -0.55 8.28 8.10 2jrpA4 THR 18 HA 0.08 0.30 0.71 -0.75 4.39 4.72 2jrpA4 THR 18 HB 0.05 -0.06 -0.22 -0.04 4.32 4.05 2jrpA4 THR 18 HG23 0.05 -0.02 -0.23 -0.04 1.22 0.97 2jrpA4 ALA 19 H 0.12 0.71 0.23 -0.55 8.40 8.91 2jrpA4 ALA 19 HA 0.09 0.09 0.87 -0.75 4.34 4.64 2jrpA4 ALA 19 HB3 0.16 0.00 -0.04 -0.04 1.41 1.50 2jrpA4 HIS 20 H 0.14 0.68 0.12 -0.55 8.41 8.80 2jrpA4 HIS 20 HA -0.05 0.00 0.58 -0.75 4.63 4.41 2jrpA4 HIS 20 HB2 -0.02 -0.07 0.01 -0.04 3.26 3.14 2jrpA4 HIS 20 HB3 -0.00 0.17 0.17 -0.04 3.20 3.50 2jrpA4 HIS 20 HD2 -0.01 -0.13 -0.32 -0.04 6.97 6.46 2jrpA4 HIS 20 HE1 -0.03 -0.06 -0.05 -0.04 7.75 7.57 2jrpA4 CYS 21 H -0.31 0.52 0.25 -0.55 8.50 8.41 2jrpA4 CYS 21 HA -0.00 -0.05 0.66 -0.75 4.58 4.43 2jrpA4 CYS 21 HB2 0.08 0.05 0.22 -0.04 2.97 3.29 2jrpA4 CYS 21 HB3 -0.15 -0.08 0.27 -0.04 2.97 2.97 2jrpA4 GLU 22 H -0.02 0.09 0.13 -0.55 8.60 8.26 2jrpA4 GLU 22 HA 0.02 0.06 0.37 -0.75 4.29 3.99 2jrpA4 GLU 22 HB2 -0.10 -0.06 0.10 -0.04 2.09 1.99 2jrpA4 GLU 22 HB3 -0.00 0.04 0.10 -0.04 1.99 2.09 2jrpA4 GLU 22 HG2 -0.05 0.06 0.05 -0.04 2.34 2.37 2jrpA4 GLU 22 HG3 0.01 0.01 0.14 -0.04 2.34 2.46 2jrpA4 THR 23 H -0.14 0.06 0.06 -0.55 8.28 7.71 2jrpA4 THR 23 HA -0.06 0.06 0.60 -0.75 4.39 4.24 2jrpA4 THR 23 HB -0.04 -0.01 0.00 -0.04 4.32 4.23 2jrpA4 THR 23 HG23 -0.16 0.01 0.02 -0.04 1.22 1.04 2jrpA4 CYS 24 H -0.03 0.06 0.05 -0.55 8.50 8.04 2jrpA4 CYS 24 HA -0.02 -0.05 0.33 -0.75 4.58 4.09 2jrpA4 CYS 24 HB2 0.01 0.02 -0.01 -0.04 2.97 2.95 2jrpA4 CYS 24 HB3 0.01 -0.04 -0.04 -0.04 2.97 2.86 2jrpA4 ALA 25 H -0.05 0.03 0.01 -0.55 8.40 7.84 2jrpA4 ALA 25 HA -0.23 0.30 0.25 -0.75 4.34 3.91 2jrpA4 ALA 25 HB3 -0.05 -0.01 0.10 -0.04 1.41 1.41 2jrpA4 LYS 26 H -0.28 0.36 0.30 -0.55 8.42 8.24 2jrpA4 LYS 26 HA -0.28 0.08 0.65 -0.75 4.32 4.01 2jrpA4 LYS 26 HB2 -0.27 0.03 0.10 -0.04 1.87 1.68 2jrpA4 LYS 26 HB3 -0.76 -0.02 -0.04 -0.04 1.79 0.93 2jrpA4 LYS 26 HG2 -0.11 0.04 -0.03 -0.04 1.46 1.31 2jrpA4 LYS 26 HG3 -0.08 -0.02 -0.66 -0.04 1.46 0.67 2jrpA4 LYS 26 HD2 0.14 -0.01 -0.08 -0.04 1.69 1.70 2jrpA4 LYS 26 HD3 0.11 -0.02 -0.06 -0.04 1.68 1.67 2jrpA4 LYS 26 HE2 0.08 -0.02 -0.06 -0.04 2.99 2.95 2jrpA4 LYS 26 HE3 0.02 0.01 -0.07 -0.04 2.99 2.92 2jrpA4 ASP 27 H -0.29 0.18 0.08 -0.55 8.40 7.82 2jrpA4 ASP 27 HA -0.26 0.52 1.12 -0.75 4.63 5.27 2jrpA4 ASP 27 HB2 -0.01 -0.03 -0.21 -0.04 2.71 2.43 2jrpA4 ASP 27 HB3 0.01 -0.01 -0.07 -0.04 2.70 2.59 2jrpA4 PHE 28 H 0.01 0.62 0.24 -0.55 8.34 8.65 2jrpA4 PHE 28 HA 0.02 0.13 0.82 -0.75 4.62 4.84 2jrpA4 PHE 28 HB2 0.01 -0.01 0.03 -0.04 3.15 3.15 2jrpA4 PHE 28 HB3 0.01 0.02 -0.03 -0.04 3.06 3.02 2jrpA4 PHE 28 HD2 0.00 0.03 -0.04 -0.04 7.28 7.23 2jrpA4 PHE 28 HE2 -0.01 -0.01 -0.05 -0.04 7.38 7.28 2jrpA4 PHE 28 HZ -0.01 -0.01 -0.04 -0.04 7.32 7.22 2jrpA4 SER 29 H 0.13 0.13 0.13 -0.55 8.46 8.30 2jrpA4 SER 29 HA 0.09 0.17 0.62 -0.75 4.49 4.62 2jrpA4 SER 29 HB2 0.07 -0.04 0.08 -0.04 3.95 4.02 2jrpA4 SER 29 HB3 0.07 0.04 0.16 -0.04 3.93 4.16 2jrpA4 LEU 30 H 0.09 0.84 0.37 -0.55 8.37 9.13 2jrpA4 LEU 30 HA 0.04 0.25 0.74 -0.75 4.35 4.63 2jrpA4 LEU 30 HB2 0.15 0.06 0.06 -0.04 1.64 1.87 2jrpA4 LEU 30 HB3 0.23 -0.04 -0.22 -0.04 1.64 1.57 2jrpA4 LEU 30 HG 0.10 0.05 -0.19 -0.04 1.64 1.57 2jrpA4 LEU 30 HD13 0.05 0.00 -0.20 -0.04 0.93 0.75 2jrpA4 LEU 30 HD23 0.08 -0.01 -0.43 -0.04 0.89 0.49 2jrpA4 GLN 31 H -0.12 0.66 0.35 -0.55 8.47 8.81 2jrpA4 GLN 31 HA -1.18 0.15 0.92 -0.75 4.36 3.50 2jrpA4 GLN 31 HB2 -0.23 0.00 0.01 -0.04 2.15 1.89 2jrpA4 GLN 31 HB3 -0.45 -0.02 -0.02 -0.04 2.02 1.50 2jrpA4 GLN 31 HG2 -0.45 0.01 -0.13 -0.04 2.40 1.78 2jrpA4 GLN 31 HG3 -0.16 0.08 -0.16 -0.04 2.39 2.11 2jrpA4 GLN 31 HE21 0.01 0.18 0.01 -0.04 6.97 7.13 2jrpA4 GLN 31 HE22 0.03 -0.11 -0.10 -0.04 7.69 7.46 2jrpA4 ALA 32 H -0.91 0.12 0.10 -0.55 8.40 7.16 2jrpA4 ALA 32 HA -0.68 0.25 0.49 -0.75 4.34 3.64 2jrpA4 ALA 32 HB3 -0.88 0.04 0.04 -0.04 1.41 0.56 2jrpA4 LEU 33 H -0.18 0.79 0.30 -0.55 8.37 8.73 2jrpA4 LEU 33 HA -0.05 0.10 0.90 -0.75 4.35 4.54 2jrpA4 LEU 33 HB2 -0.06 0.12 0.10 -0.04 1.64 1.75 2jrpA4 LEU 33 HB3 -0.03 -0.02 -0.10 -0.04 1.64 1.45 2jrpA4 LEU 33 HG -0.05 0.05 -0.16 -0.04 1.64 1.44 2jrpA4 LEU 33 HD13 -0.03 -0.04 -0.32 -0.04 0.93 0.50 2jrpA4 LEU 33 HD23 -0.12 -0.02 -0.41 -0.04 0.89 0.30 2jrpA4 CYS 34 H 0.01 0.15 0.18 -0.55 8.50 8.30 2jrpA4 CYS 34 HA 0.02 0.31 1.01 -0.75 4.58 5.17 2jrpA4 CYS 34 HB2 0.12 0.03 0.11 -0.04 2.97 3.19 2jrpA4 CYS 34 HB3 0.06 0.05 0.07 -0.04 2.97 3.12 2jrpA4 PRO 35 HA 0.01 0.12 0.21 -0.51 4.44 4.26 2jrpA4 PRO 35 HB2 0.01 0.06 -0.03 -0.04 2.28 2.28 2jrpA4 PRO 35 HB3 0.01 0.08 0.09 -0.04 2.02 2.16 2jrpA4 PRO 35 HG2 0.03 -0.00 0.07 -0.04 2.03 2.08 2jrpA4 PRO 35 HG3 0.02 0.11 0.08 -0.04 2.03 2.20 2jrpA4 PRO 35 HD2 0.05 0.04 0.24 -0.04 3.68 3.97 2jrpA4 PRO 35 HD3 0.02 0.27 0.22 -0.04 3.65 4.12 2jrpA4 ASP 36 H 0.04 0.00 -0.39 -0.55 8.40 7.51 2jrpA4 ASP 36 HA -0.01 0.17 0.48 -0.75 4.63 4.51 2jrpA4 ASP 36 HB2 -0.05 0.04 0.04 -0.04 2.71 2.70 2jrpA4 ASP 36 HB3 0.01 -0.06 0.05 -0.04 2.70 2.66 2jrpA4 CYS 37 H 0.02 0.03 -0.12 -0.55 8.50 7.88 2jrpA4 CYS 37 HA -0.02 0.20 0.64 -0.75 4.58 4.64 2jrpA4 CYS 37 HB2 0.04 -0.06 0.18 -0.04 2.97 3.09 2jrpA4 CYS 37 HB3 0.02 0.03 0.00 -0.04 2.97 2.98 2jrpA4 ARG 38 H 0.01 0.42 0.12 -0.55 8.46 8.46 2jrpA4 ARG 38 HA -0.01 -0.02 0.22 -0.75 4.34 3.78 2jrpA4 ARG 38 HB2 -0.01 0.24 -0.01 -0.04 1.90 2.08 2jrpA4 ARG 38 HB3 -0.01 -0.05 0.16 -0.04 1.80 1.85 2jrpA4 ARG 38 HG2 -0.01 0.09 -0.46 -0.04 1.67 1.26 2jrpA4 ARG 38 HG3 -0.01 -0.02 -0.10 -0.04 1.67 1.51 2jrpA4 ARG 38 HD2 -0.01 -0.02 -0.12 -0.04 3.22 3.03 2jrpA4 ARG 38 HD3 -0.00 0.01 -0.04 -0.04 3.22 3.15 2jrpA4 GLN 39 H 0.01 -0.01 -0.39 -0.55 8.47 7.52 2jrpA4 GLN 39 HA -0.00 0.22 0.76 -0.75 4.36 4.58 2jrpA4 GLN 39 HB2 0.01 -0.08 -0.14 -0.04 2.15 1.90 2jrpA4 GLN 39 HB3 0.00 0.02 -0.03 -0.04 2.02 1.97 2jrpA4 GLN 39 HG2 -0.01 -0.01 -0.03 -0.04 2.40 2.31 2jrpA4 GLN 39 HG3 -0.01 0.16 -0.44 -0.04 2.39 2.06 2jrpA4 GLN 39 HE21 -0.01 0.30 0.01 -0.04 6.97 7.23 2jrpA4 GLN 39 HE22 -0.01 -0.07 -0.01 -0.04 7.69 7.56 2jrpA4 PRO 40 HA 0.02 0.01 0.24 -0.51 4.44 4.20 2jrpA4 PRO 40 HB2 0.03 0.01 0.00 -0.04 2.28 2.28 2jrpA4 PRO 40 HB3 0.03 0.03 0.05 -0.04 2.02 2.08 2jrpA4 PRO 40 HG2 0.01 0.01 0.05 -0.04 2.03 2.06 2jrpA4 PRO 40 HG3 0.01 0.04 0.04 -0.04 2.03 2.08 2jrpA4 PRO 40 HD2 0.00 0.11 0.17 -0.04 3.68 3.92 2jrpA4 PRO 40 HD3 -0.00 0.15 0.11 -0.04 3.65 3.87 2jrpA4 LEU 41 H 0.03 0.16 0.15 -0.55 8.37 8.16 2jrpA4 LEU 41 HA 0.05 0.05 0.61 -0.75 4.35 4.30 2jrpA4 LEU 41 HB2 0.05 0.33 0.07 -0.04 1.64 2.06 2jrpA4 LEU 41 HB3 0.08 -0.13 -0.53 -0.04 1.64 1.01 2jrpA4 LEU 41 HG 0.09 -0.17 0.07 -0.04 1.64 1.59 2jrpA4 LEU 41 HD13 0.04 0.03 0.13 -0.04 0.93 1.09 2jrpA4 LEU 41 HD23 0.05 0.06 -0.07 -0.04 0.89 0.90 2jrpA4 GLN 42 H -0.01 0.03 -0.20 -0.55 8.47 7.74 2jrpA4 GLN 42 HA -0.05 0.06 0.29 -0.75 4.36 3.90 2jrpA4 GLN 42 HB2 -0.18 0.21 0.26 -0.04 2.15 2.41 2jrpA4 GLN 42 HB3 -0.14 0.05 0.01 -0.04 2.02 1.90 2jrpA4 GLN 42 HG2 -0.03 0.08 0.04 -0.04 2.40 2.45 2jrpA4 GLN 42 HG3 -0.02 -0.04 0.11 -0.04 2.39 2.40 2jrpA4 GLN 42 HE21 -0.01 0.07 0.04 -0.04 6.97 7.03 2jrpA4 GLN 42 HE22 -0.01 -0.03 0.06 -0.04 7.69 7.67 2jrpA4 VAL 43 H -0.12 0.14 0.21 -0.55 8.24 7.92 2jrpA4 VAL 43 HA -0.79 0.16 0.76 -0.75 4.13 3.51 2jrpA4 VAL 43 HB -0.38 0.05 0.14 -0.04 2.12 1.89 2jrpA4 VAL 43 HG13 -0.09 -0.01 0.15 -0.04 0.97 0.98 2jrpA4 VAL 43 HG23 -0.50 -0.00 -0.10 -0.04 0.95 0.30 2jrpA4 LEU 44 H -0.43 0.74 0.31 -0.55 8.37 8.44 2jrpA4 LEU 44 HA -0.20 0.14 0.93 -0.75 4.35 4.47 2jrpA4 LEU 44 HB2 -0.46 -0.07 0.11 -0.04 1.64 1.17 2jrpA4 LEU 44 HB3 -0.24 -0.02 -0.03 -0.04 1.64 1.31 2jrpA4 LEU 44 HG -0.45 0.21 -0.38 -0.04 1.64 0.97 2jrpA4 LEU 44 HD13 -0.97 -0.05 0.01 -0.04 0.93 -0.12 2jrpA4 LEU 44 HD23 -0.19 0.03 -0.12 -0.04 0.89 0.56 2jrpA4 LYS 45 H -0.11 0.22 0.08 -0.55 8.42 8.05 2jrpA4 LYS 45 HA -0.04 0.18 1.01 -0.75 4.32 4.71 2jrpA4 LYS 45 HB2 -0.04 -0.02 0.21 -0.04 1.87 1.98 2jrpA4 LYS 45 HB3 -0.02 0.06 -0.01 -0.04 1.79 1.78 2jrpA4 LYS 45 HG2 -0.06 -0.00 -0.08 -0.04 1.46 1.28 2jrpA4 LYS 45 HG3 -0.10 0.00 -0.06 -0.04 1.46 1.26 2jrpA4 LYS 45 HD2 -0.03 0.00 0.01 -0.04 1.69 1.62 2jrpA4 LYS 45 HD3 -0.01 0.02 -0.04 -0.04 1.68 1.60 2jrpA4 LYS 45 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 2jrpA4 LYS 45 HE3 -0.02 -0.00 -0.05 -0.04 2.99 2.88 2jrpA4 ALA 46 H 0.01 0.43 0.11 -0.55 8.40 8.40 2jrpA4 ALA 46 HA 0.00 0.07 0.48 -0.75 4.34 4.15 2jrpA4 ALA 46 HB3 0.06 -0.00 0.10 -0.04 1.41 1.53 2jrpA4 CYS 47 H -0.00 0.44 0.23 -0.55 8.50 8.62 2jrpA4 CYS 47 HA 0.00 0.05 0.39 -0.75 4.58 4.28 2jrpA4 CYS 47 HB2 0.01 0.01 0.12 -0.04 2.97 3.07 2jrpA4 CYS 47 HB3 0.01 0.03 0.06 -0.04 2.97 3.03 2jrpA4 GLY 48 H 0.01 0.35 0.43 -0.55 8.43 8.67 2jrpA4 GLY 48 HA2 0.01 0.21 0.85 -0.51 4.01 4.56 2jrpA4 GLY 48 HA3 0.01 -0.01 0.32 -0.51 4.01 3.81 2jrpA4 ALA 49 H 0.02 0.42 -0.17 -0.55 8.40 8.12 2jrpA4 ALA 49 HA 0.03 0.19 0.93 -0.75 4.34 4.74 2jrpA4 ALA 49 HB3 0.05 0.01 0.02 -0.04 1.41 1.45 2jrpA4 VAL 50 H 0.06 0.21 0.09 -0.55 8.24 8.04 2jrpA4 VAL 50 HA 0.03 0.10 0.95 -0.75 4.13 4.45 2jrpA4 VAL 50 HB 0.11 0.01 0.11 -0.04 2.12 2.31 2jrpA4 VAL 50 HG13 0.18 0.00 -0.15 -0.04 0.97 0.97 2jrpA4 VAL 50 HG23 0.04 -0.01 -0.12 -0.04 0.95 0.83 2jrpA4 ASP 51 H -0.01 0.58 0.31 -0.55 8.40 8.74 2jrpA4 ASP 51 HA 0.37 0.20 0.94 -0.75 4.63 5.38 2jrpA4 ASP 51 HB2 0.11 0.14 0.15 -0.04 2.71 3.07 2jrpA4 ASP 51 HB3 0.45 -0.06 0.04 -0.04 2.70 3.08 2jrpA4 TYR 52 H 0.35 0.20 0.06 -0.55 8.29 8.35 2jrpA4 TYR 52 HA -0.10 0.27 0.66 -0.75 4.56 4.64 2jrpA4 TYR 52 HB2 -0.25 -0.07 0.20 -0.04 3.06 2.89 2jrpA4 TYR 52 HB3 -0.12 0.13 0.03 -0.04 2.98 2.98 2jrpA4 TYR 52 HD2 0.08 0.07 -0.22 -0.04 7.15 7.04 2jrpA4 TYR 52 HE2 0.09 0.01 -0.04 -0.04 6.85 6.86 2jrpA4 PHE 53 H -0.35 0.65 0.13 -0.55 8.34 8.22 2jrpA4 PHE 53 HA 0.00 0.11 0.53 -0.75 4.62 4.51 2jrpA4 PHE 53 HB2 -0.04 -0.10 0.09 -0.04 3.15 3.06 2jrpA4 PHE 53 HB3 -0.00 0.18 -0.06 -0.04 3.06 3.14 2jrpA4 PHE 53 HD2 0.00 -0.00 -0.41 -0.04 7.28 6.83 2jrpA4 PHE 53 HE2 -0.00 0.01 -0.05 -0.04 7.38 7.30 2jrpA4 PHE 53 HZ -0.01 0.02 -0.04 -0.04 7.32 7.26 2jrpA4 CYS 54 H 0.14 0.22 0.10 -0.55 8.50 8.42 2jrpA4 CYS 54 HA 0.03 0.04 0.60 -0.75 4.58 4.49 2jrpA4 CYS 54 HB2 0.10 0.03 0.18 -0.04 2.97 3.24 2jrpA4 CYS 54 HB3 0.12 0.12 0.04 -0.04 2.97 3.21 2jrpA4 GLN 55 H -0.04 0.33 0.30 -0.55 8.47 8.51 2jrpA4 GLN 55 HA 0.29 0.01 0.25 -0.75 4.36 4.16 2jrpA4 GLN 55 HB2 -0.13 0.08 0.11 -0.04 2.15 2.16 2jrpA4 GLN 55 HB3 -0.02 -0.03 0.12 -0.04 2.02 2.05 2jrpA4 GLN 55 HG2 0.06 0.01 -0.15 -0.04 2.40 2.28 2jrpA4 GLN 55 HG3 0.19 -0.02 0.02 -0.04 2.39 2.54 2jrpA4 GLN 55 HE21 0.09 -0.01 -0.02 -0.04 6.97 6.99 2jrpA4 GLN 55 HE22 0.02 0.01 -0.02 -0.04 7.69 7.66 2jrpA4 ASN 56 H 0.03 0.13 -0.02 -0.55 8.53 8.13 2jrpA4 ASN 56 HA 0.05 0.22 0.86 -0.75 4.76 5.13 2jrpA4 ASN 56 HB2 0.03 0.03 0.05 -0.04 2.88 2.94 2jrpA4 ASN 56 HB3 0.02 0.03 -0.07 -0.04 2.79 2.74 2jrpA4 ASN 56 HD21 0.01 0.02 -0.05 -0.04 7.03 6.97 2jrpA4 ASN 56 HD22 0.01 0.02 -0.05 -0.04 7.74 7.68 2jrpA4 GLY 57 H 0.05 0.22 0.01 -0.55 8.43 8.16 2jrpA4 GLY 57 HA2 0.04 0.05 0.33 -0.51 4.01 3.92 2jrpA4 GLY 57 HA3 0.05 0.20 0.72 -0.51 4.01 4.47 2jrpA4 HIS 58 H 0.12 0.01 -0.67 -0.55 8.41 7.33 2jrpA4 HIS 58 HA 0.02 0.19 0.79 -0.75 4.63 4.87 2jrpA4 HIS 58 HB2 0.02 0.03 -0.14 -0.04 3.26 3.14 2jrpA4 HIS 58 HB3 0.04 -0.05 0.05 -0.04 3.20 3.21 2jrpA4 HIS 58 HD2 0.03 -0.09 0.00 -0.04 6.97 6.87 2jrpA4 HIS 58 HE1 0.01 -0.02 -0.07 -0.04 7.75 7.62 2jrpA4 GLY 59 H 0.04 0.31 -0.01 -0.55 8.43 8.22 2jrpA4 GLY 59 HA2 0.00 0.03 0.37 -0.51 4.01 3.91 2jrpA4 GLY 59 HA3 -0.06 0.20 0.74 -0.51 4.01 4.39 2jrpA4 LEU 60 H -0.06 0.11 0.12 -0.55 8.37 7.99 2jrpA4 LEU 60 HA -0.09 -0.03 0.27 -0.75 4.35 3.75 2jrpA4 LEU 60 HB2 -0.84 0.03 -0.05 -0.04 1.64 0.74 2jrpA4 LEU 60 HB3 -0.25 0.01 0.04 -0.04 1.64 1.40 2jrpA4 LEU 60 HG -0.13 -0.02 0.11 -0.04 1.64 1.56 2jrpA4 LEU 60 HD13 -0.21 -0.00 -0.21 -0.04 0.93 0.46 2jrpA4 LEU 60 HD23 -0.10 0.01 0.01 -0.04 0.89 0.77 2jrpA4 ILE 61 H -0.19 0.08 0.15 -0.55 8.25 7.74 2jrpA4 ILE 61 HA -0.13 0.19 0.89 -0.75 4.18 4.37 2jrpA4 ILE 61 HB -0.03 -0.02 0.06 -0.04 1.89 1.87 2jrpA4 ILE 61 HG12 -0.20 0.06 -0.04 -0.04 1.49 1.26 2jrpA4 ILE 61 HG13 -0.03 -0.07 0.01 -0.04 1.21 1.09 2jrpA4 ILE 61 HG23 -0.02 0.04 -0.07 -0.04 0.93 0.84 2jrpA4 ILE 61 HD13 -0.16 0.04 -0.12 -0.04 0.88 0.60 2jrpA4 SER 62 H -0.07 0.18 0.08 -0.55 8.46 8.11 2jrpA4 SER 62 HA -0.09 0.03 0.39 -0.75 4.49 4.07 2jrpA4 SER 62 HB2 -0.02 0.01 0.10 -0.04 3.95 4.01 2jrpA4 SER 62 HB3 -0.02 0.00 0.05 -0.04 3.93 3.92 2jrpA4 LYS 63 H -0.04 0.16 0.22 -0.55 8.42 8.22 2jrpA4 LYS 63 HA 0.12 0.12 0.37 -0.75 4.32 4.18 2jrpA4 LYS 63 HB2 0.06 0.01 0.15 -0.04 1.87 2.05 2jrpA4 LYS 63 HB3 0.05 -0.01 0.09 -0.04 1.79 1.88 2jrpA4 LYS 63 HG2 0.16 0.06 -0.02 -0.04 1.46 1.61 2jrpA4 LYS 63 HG3 0.30 -0.01 0.11 -0.04 1.46 1.82 2jrpA4 LYS 63 HD2 0.15 -0.05 -0.00 -0.04 1.69 1.75 2jrpA4 LYS 63 HD3 0.08 -0.01 -0.01 -0.04 1.68 1.70 2jrpA4 LYS 63 HE2 0.06 0.01 0.01 -0.04 2.99 3.04 2jrpA4 LYS 63 HE3 0.26 0.08 0.06 -0.04 2.99 3.35 2jrpA4 LYS 64 H 0.02 -0.01 -0.27 -0.55 8.42 7.61 2jrpA4 LYS 64 HA 0.06 0.22 0.65 -0.75 4.32 4.50 2jrpA4 LYS 64 HB2 0.01 -0.06 0.01 -0.04 1.87 1.79 2jrpA4 LYS 64 HB3 0.02 0.07 0.13 -0.04 1.79 1.96 2jrpA4 LYS 64 HG2 0.02 0.08 0.00 -0.04 1.46 1.52 2jrpA4 LYS 64 HG3 0.02 -0.12 -0.03 -0.04 1.46 1.29 2jrpA4 LYS 64 HD2 0.00 -0.04 0.00 -0.04 1.69 1.62 2jrpA4 LYS 64 HD3 0.01 0.04 0.01 -0.04 1.68 1.70 2jrpA4 LYS 64 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.91 2jrpA4 LYS 64 HE3 0.00 0.00 -0.00 -0.04 2.99 2.95 2jrpA4 ARG 65 H 0.04 0.26 -0.54 -0.55 8.46 7.67 2jrpA4 ARG 65 HA 0.03 0.22 0.88 -0.75 4.34 4.72 2jrpA4 ARG 65 HB2 0.01 -0.06 -0.06 -0.04 1.90 1.75 2jrpA4 ARG 65 HB3 0.00 0.01 0.07 -0.04 1.80 1.84 2jrpA4 ARG 65 HG2 0.01 0.01 -0.11 -0.04 1.67 1.54 2jrpA4 ARG 65 HG3 0.01 0.04 0.07 -0.04 1.67 1.76 2jrpA4 ARG 65 HD2 0.00 0.00 0.01 -0.04 3.22 3.19 2jrpA4 ARG 65 HD3 -0.00 -0.10 0.02 -0.04 3.22 3.09 2jrpA4 VAL 66 H 0.06 0.12 0.01 -0.55 8.24 7.88 2jrpA4 VAL 66 HA 0.01 0.04 0.43 -0.75 4.13 3.85 2jrpA4 VAL 66 HB -0.09 -0.06 -0.07 -0.04 2.12 1.86 2jrpA4 VAL 66 HG13 0.03 0.05 -0.14 -0.04 0.97 0.87 2jrpA4 VAL 66 HG23 0.19 -0.00 -0.03 -0.04 0.95 1.07 2jrpA4 ASN 67 H -0.04 0.39 0.21 -0.55 8.53 8.54 2jrpA4 ASN 67 HA 0.07 0.24 0.94 -0.75 4.76 5.26 2jrpA4 ASN 67 HB2 0.01 0.04 0.04 -0.04 2.88 2.94 2jrpA4 ASN 67 HB3 -0.02 -0.06 0.21 -0.04 2.79 2.89 2jrpA4 ASN 67 HD21 -0.01 -0.05 -0.04 -0.04 7.03 6.88 2jrpA4 ASN 67 HD22 0.00 0.01 -0.08 -0.04 7.74 7.63 2jrpA4 PHE 68 H 0.27 0.27 0.03 -0.55 8.34 8.35 2jrpA4 PHE 68 HA -0.06 0.26 0.50 -0.75 4.62 4.56 2jrpA4 PHE 68 HB2 -0.01 0.02 0.09 -0.04 3.15 3.22 2jrpA4 PHE 68 HB3 -0.03 0.00 -0.15 -0.04 3.06 2.84 2jrpA4 PHE 68 HD2 -0.04 0.09 -0.29 -0.04 7.28 7.01 2jrpA4 PHE 68 HE2 0.09 0.05 -0.04 -0.04 7.38 7.44 2jrpA4 PHE 68 HZ 0.20 -0.04 0.03 -0.04 7.32 7.47 2jrpA4 VAL 69 H -0.06 0.68 0.34 -0.55 8.24 8.65 2jrpA4 VAL 69 HA 0.01 0.19 0.83 -0.75 4.13 4.42 2jrpA4 VAL 69 HB -0.03 -0.07 0.09 -0.04 2.12 2.06 2jrpA4 VAL 69 HG13 -0.01 0.00 -0.25 -0.04 0.97 0.67 2jrpA4 VAL 69 HG23 -0.05 0.03 -0.14 -0.04 0.95 0.75 2jrpA4 ILE 70 H -0.05 0.14 0.10 -0.55 8.25 7.89 2jrpA4 ILE 70 HA 0.01 0.23 0.57 -0.75 4.18 4.24 2jrpA4 ILE 70 HB -0.14 -0.00 0.16 -0.04 1.89 1.86 2jrpA4 ILE 70 HG12 -0.07 0.01 -0.10 -0.04 1.49 1.29 2jrpA4 ILE 70 HG13 -0.12 -0.03 0.01 -0.04 1.21 1.04 2jrpA4 ILE 70 HG23 -0.07 -0.02 -0.13 -0.04 0.93 0.67 2jrpA4 ILE 70 HD13 -0.73 0.00 -0.02 -0.04 0.88 0.10 2jrpA4 SER 71 H -0.00 0.52 0.32 -0.55 8.46 8.75 2jrpA4 SER 71 HA -0.02 0.15 0.92 -0.75 4.49 4.78 2jrpA4 SER 71 HB2 -0.07 -0.04 0.06 -0.04 3.95 3.87 2jrpA4 SER 71 HB3 -0.03 -0.01 -0.03 -0.04 3.93 3.82 2jrpA4 ASP 72 H -0.00 0.35 0.20 -0.55 8.40 8.41 2jrpA4 ASP 72 HA 0.01 0.13 0.36 -0.75 4.63 4.37 2jrpA4 ASP 72 HB2 0.03 0.17 -0.07 -0.04 2.71 2.81 2jrpA4 ASP 72 HB3 0.02 0.01 -0.02 -0.04 2.70 2.67 2jrpA4 GLN 73 H -0.02 0.03 0.22 -0.55 8.47 8.16 2jrpA4 GLN 73 HA -0.01 0.29 0.91 -0.75 4.36 4.80 2jrpA4 GLN 73 HB2 -0.01 0.04 -0.13 -0.04 2.15 2.01 2jrpA4 GLN 73 HB3 -0.02 -0.07 0.03 -0.04 2.02 1.93 2jrpA4 GLN 73 HG2 -0.03 -0.00 0.02 -0.04 2.40 2.35 2jrpA4 GLN 73 HG3 -0.03 0.01 0.13 -0.04 2.39 2.46 2jrpA4 GLN 73 HE21 -0.02 -0.02 0.05 -0.04 6.97 6.93 2jrpA4 GLN 73 HE22 -0.02 0.03 0.04 -0.04 7.69 7.70 2jrpA4 LEU 74 H -0.04 -0.02 0.11 -0.55 8.37 7.87 2jrpA4 LEU 74 HA -0.14 0.04 0.27 -0.75 4.35 3.77 2jrpA4 LEU 74 HB2 0.02 0.28 0.16 -0.04 1.64 2.06 2jrpA4 LEU 74 HB3 0.06 -0.00 0.22 -0.04 1.64 1.88 2jrpA4 LEU 74 HG 0.02 -0.04 -0.28 -0.04 1.64 1.29 2jrpA4 LEU 74 HD13 0.04 0.01 -0.04 -0.04 0.93 0.91 2jrpA4 LEU 74 HD23 0.04 -0.00 -0.01 -0.04 0.89 0.88 2jrpA4 GLU 75 H -0.07 -0.08 -0.26 -0.55 8.60 7.64 2jrpA4 GLU 75 HA 0.12 0.21 0.78 -0.75 4.29 4.65 2jrpA4 GLU 75 HB2 -0.02 0.08 -0.08 -0.04 2.09 2.03 2jrpA4 GLU 75 HB3 0.02 -0.03 0.13 -0.04 1.99 2.07 2jrpA4 GLU 75 HG2 -0.07 0.09 -0.03 -0.04 2.34 2.29 2jrpA4 GLU 75 HG3 -0.03 0.04 -0.03 -0.04 2.34 2.27 2jrpA4 HIS 76 H 0.28 0.28 0.04 -0.55 8.41 8.46 2jrpA4 HIS 76 HA 0.11 0.09 0.34 -0.75 4.63 4.41 2jrpA4 HIS 76 HB2 0.07 0.06 0.08 -0.04 3.26 3.43 2jrpA4 HIS 76 HB3 0.07 0.02 0.18 -0.04 3.20 3.44 2jrpA4 HIS 76 HD2 0.09 0.11 -0.00 -0.04 6.97 7.13 2jrpA4 HIS 76 HE1 0.04 -0.00 -0.03 -0.04 7.75 7.71 2jrpA4 HIS 77 H 0.22 -0.06 -0.79 -0.55 8.41 7.23 2jrpA4 HIS 77 HA 0.12 -0.08 0.26 -0.75 4.63 4.17 2jrpA4 HIS 77 HB2 0.08 -0.01 -0.20 -0.04 3.26 3.10 2jrpA4 HIS 77 HB3 0.10 0.28 0.06 -0.04 3.20 3.59 2jrpA4 HIS 77 HD2 0.10 0.04 -0.18 -0.04 6.97 6.89 2jrpA4 HIS 77 HE1 0.05 0.00 0.01 -0.04 7.75 7.76 2jrpA4 HIS 78 H -0.45 0.06 0.06 -0.55 8.41 7.53 2jrpA4 HIS 78 HA -0.15 -0.04 0.36 -0.75 4.63 4.05 2jrpA4 HIS 78 HB2 0.07 -0.03 -0.05 -0.04 3.26 3.21 2jrpA4 HIS 78 HB3 0.05 0.30 0.34 -0.04 3.20 3.85 2jrpA4 HIS 78 HD2 0.01 0.00 0.01 -0.04 6.97 6.95 2jrpA4 HIS 78 HE1 -0.01 0.01 -0.02 -0.04 7.75 7.68 2jrpA4 HIS 79 H -0.09 0.13 -0.03 -0.55 8.41 7.88 2jrpA4 HIS 79 HA 0.00 0.29 0.91 -0.75 4.63 5.08 2jrpA4 HIS 79 HB2 -0.03 -0.12 -0.16 -0.04 3.26 2.92 2jrpA4 HIS 79 HB3 -0.04 0.03 0.14 -0.04 3.20 3.29 2jrpA4 HIS 79 HD2 -0.00 -0.08 -0.21 -0.04 6.97 6.63 2jrpA4 HIS 79 HE1 0.09 0.04 0.02 -0.04 7.75 7.85 2jrpA4 HIS 80 H -0.10 0.15 0.01 -0.55 8.41 7.93 2jrpA4 HIS 80 HA -0.09 0.24 0.82 -0.75 4.63 4.84 2jrpA4 HIS 80 HB2 -0.27 -0.02 -0.01 -0.04 3.26 2.93 2jrpA4 HIS 80 HB3 -0.42 0.01 -0.01 -0.04 3.20 2.75 2jrpA4 HIS 80 HD2 -0.34 -0.00 -0.10 -0.04 6.97 6.48 2jrpA4 HIS 80 HE1 -0.06 0.00 0.02 -0.04 7.75 7.67 2jrpA4 HIS 81 H -0.05 0.01 0.06 -0.55 8.41 7.88 2jrpA4 HIS 81 HA -0.00 0.28 0.69 -0.75 4.63 4.84 2jrpA4 HIS 81 HB2 0.01 0.02 0.09 -0.04 3.26 3.34 2jrpA4 HIS 81 HB3 0.01 0.05 0.07 -0.04 3.20 3.28 2jrpA4 HIS 81 HD2 0.04 0.06 -0.03 -0.04 6.97 7.00 2jrpA4 HIS 81 HE1 0.07 0.01 -0.03 -0.04 7.75 7.76