============================================================================= 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 17.140 8.760 -0.805 -99.200 -91.000 HIS 10 0.900 14.804 16.022 -3.288 -99.200 -91.000 HIS 20 0.900 2.103 15.370 -2.887 -99.200 -91.000 PHE 28 1.000 5.495 7.622 -5.682 -99.200 -91.000 TYR 52 0.840 -6.808 -1.601 0.236 -99.200 -91.000 PHE 53 1.000 -6.608 -5.749 10.216 -99.200 -91.000 HIS 58 0.900 -4.546 -14.409 5.687 -99.200 -91.000 PHE 68 1.000 0.430 -0.438 5.510 -99.200 -91.000 HIS 76 0.900 -9.282 -2.492 -12.699 -99.200 -91.000 HIS 77 0.900 -8.098 -6.701 -20.957 -99.200 -91.000 HIS 78 0.900 -0.992 -6.076 -20.904 -99.200 -91.000 HIS 79 0.900 -1.051 -8.277 -11.852 -99.200 -91.000 HIS 80 0.900 -1.756 -12.643 -18.349 -99.200 -91.000 HIS 81 0.900 -6.043 -13.040 -11.404 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jrpA1 MET 1 HA 0.02 -0.03 0.21 -0.75 4.52 3.96 2jrpA1 MET 1 HB2 0.01 -0.03 0.06 -0.04 2.15 2.16 2jrpA1 MET 1 HB3 0.01 -0.13 0.12 -0.04 2.03 1.98 2jrpA1 MET 1 HG2 0.00 0.25 -0.15 -0.04 2.63 2.69 2jrpA1 MET 1 HG3 0.01 -0.04 -0.01 -0.04 2.56 2.48 2jrpA1 MET 1 HE3 0.01 -0.01 0.01 -0.04 2.10 2.07 2jrpA1 GLU 2 H 0.00 0.07 0.07 -0.55 8.60 8.20 2jrpA1 GLU 2 HA -0.01 -0.02 0.32 -0.75 4.29 3.83 2jrpA1 GLU 2 HB2 -0.00 0.23 -0.21 -0.04 2.09 2.06 2jrpA1 GLU 2 HB3 -0.04 -0.15 0.13 -0.04 1.99 1.89 2jrpA1 GLU 2 HG2 0.00 0.01 -0.03 -0.04 2.34 2.28 2jrpA1 GLU 2 HG3 -0.01 -0.04 0.05 -0.04 2.34 2.31 2jrpA1 ILE 3 H -0.05 0.16 0.13 -0.55 8.25 7.94 2jrpA1 ILE 3 HA -0.07 0.21 0.79 -0.75 4.18 4.36 2jrpA1 ILE 3 HB -0.04 0.06 0.16 -0.04 1.89 2.03 2jrpA1 ILE 3 HG12 -0.04 0.13 -0.11 -0.04 1.49 1.43 2jrpA1 ILE 3 HG13 -0.03 -0.11 -0.39 -0.04 1.21 0.64 2jrpA1 ILE 3 HG23 -0.07 -0.02 -0.16 -0.04 0.93 0.63 2jrpA1 ILE 3 HD13 -0.04 -0.01 -0.08 -0.04 0.88 0.72 2jrpA1 THR 4 H -0.12 0.33 0.06 -0.55 8.28 8.01 2jrpA1 THR 4 HA -0.14 0.00 0.79 -0.75 4.39 4.30 2jrpA1 THR 4 HB -0.33 -0.02 -0.02 -0.04 4.32 3.91 2jrpA1 THR 4 HG23 -0.54 -0.01 -0.37 -0.04 1.22 0.25 2jrpA1 CYS 5 H -0.10 0.10 0.09 -0.55 8.50 8.05 2jrpA1 CYS 5 HA -0.21 0.16 0.47 -0.75 4.58 4.25 2jrpA1 CYS 5 HB2 0.07 0.04 0.13 -0.04 2.97 3.17 2jrpA1 CYS 5 HB3 -0.04 0.22 0.16 -0.04 2.97 3.27 2jrpA1 PRO 6 HA -0.02 0.14 0.33 -0.51 4.44 4.38 2jrpA1 PRO 6 HB2 -0.01 0.01 -0.04 -0.04 2.28 2.21 2jrpA1 PRO 6 HB3 -0.03 0.06 0.10 -0.04 2.02 2.11 2jrpA1 PRO 6 HG2 -0.07 0.02 0.05 -0.04 2.03 2.00 2jrpA1 PRO 6 HG3 -0.14 0.10 0.07 -0.04 2.03 2.03 2jrpA1 PRO 6 HD2 -0.01 0.05 0.15 -0.04 3.68 3.82 2jrpA1 PRO 6 HD3 -0.36 0.19 0.24 -0.04 3.65 3.67 2jrpA1 VAL 7 H -0.00 -0.13 -0.83 -0.55 8.24 6.72 2jrpA1 VAL 7 HA -0.00 0.25 0.86 -0.75 4.13 4.48 2jrpA1 VAL 7 HB 0.01 -0.11 0.05 -0.04 2.12 2.02 2jrpA1 VAL 7 HG13 -0.00 0.01 -0.11 -0.04 0.97 0.82 2jrpA1 VAL 7 HG23 0.03 0.01 -0.12 -0.04 0.95 0.83 2jrpA1 CYS 8 H -0.04 0.00 -0.07 -0.55 8.50 7.85 2jrpA1 CYS 8 HA -0.16 0.24 0.85 -0.75 4.58 4.76 2jrpA1 CYS 8 HB2 -0.59 0.02 -0.00 -0.04 2.97 2.36 2jrpA1 CYS 8 HB3 -0.14 0.03 -0.05 -0.04 2.97 2.77 2jrpA1 HIS 9 H -0.00 0.29 -0.08 -0.55 8.41 8.07 2jrpA1 HIS 9 HA -0.06 0.02 0.50 -0.75 4.63 4.35 2jrpA1 HIS 9 HB2 -0.04 0.07 0.01 -0.04 3.26 3.27 2jrpA1 HIS 9 HB3 -0.01 -0.02 0.17 -0.04 3.20 3.30 2jrpA1 HIS 9 HD2 0.04 -0.02 -0.07 -0.04 6.97 6.88 2jrpA1 HIS 9 HE1 -0.01 0.06 -0.08 -0.04 7.75 7.68 2jrpA1 HIS 10 H -0.10 0.29 0.20 -0.55 8.41 8.25 2jrpA1 HIS 10 HA 0.01 0.23 0.84 -0.75 4.63 4.97 2jrpA1 HIS 10 HB2 -0.01 -0.12 0.25 -0.04 3.26 3.34 2jrpA1 HIS 10 HB3 0.00 0.04 0.11 -0.04 3.20 3.32 2jrpA1 HIS 10 HD2 0.05 0.28 -0.05 -0.04 6.97 7.20 2jrpA1 HIS 10 HE1 0.02 -0.02 -0.02 -0.04 7.75 7.69 2jrpA1 ALA 11 H 0.10 0.12 0.19 -0.55 8.40 8.26 2jrpA1 ALA 11 HA -0.06 0.15 0.57 -0.75 4.34 4.25 2jrpA1 ALA 11 HB3 0.01 0.05 0.02 -0.04 1.41 1.45 2jrpA1 LEU 12 H -0.04 0.69 0.36 -0.55 8.37 8.84 2jrpA1 LEU 12 HA 0.05 0.18 1.07 -0.75 4.35 4.90 2jrpA1 LEU 12 HB2 -0.04 0.10 -0.19 -0.04 1.64 1.47 2jrpA1 LEU 12 HB3 0.04 -0.01 -0.25 -0.04 1.64 1.38 2jrpA1 LEU 12 HG 0.12 0.13 -0.28 -0.04 1.64 1.57 2jrpA1 LEU 12 HD13 0.01 -0.04 -0.08 -0.04 0.93 0.78 2jrpA1 LEU 12 HD23 -0.07 -0.01 -0.36 -0.04 0.89 0.41 2jrpA1 GLU 13 H 0.08 0.36 0.26 -0.55 8.60 8.76 2jrpA1 GLU 13 HA 0.02 0.15 0.77 -0.75 4.29 4.47 2jrpA1 GLU 13 HB2 0.04 0.02 0.04 -0.04 2.09 2.15 2jrpA1 GLU 13 HB3 0.06 -0.03 0.12 -0.04 1.99 2.11 2jrpA1 GLU 13 HG2 0.01 0.06 -0.22 -0.04 2.34 2.15 2jrpA1 GLU 13 HG3 0.01 0.00 0.05 -0.04 2.34 2.36 2jrpA1 ARG 14 H 0.00 0.20 0.21 -0.55 8.46 8.31 2jrpA1 ARG 14 HA 0.02 0.15 0.87 -0.75 4.34 4.62 2jrpA1 ARG 14 HB2 -0.02 0.06 0.02 -0.04 1.90 1.91 2jrpA1 ARG 14 HB3 -0.03 0.02 0.12 -0.04 1.80 1.87 2jrpA1 ARG 14 HG2 -0.09 0.05 -0.08 -0.04 1.67 1.51 2jrpA1 ARG 14 HG3 -0.05 -0.29 -0.13 -0.04 1.67 1.16 2jrpA1 ARG 14 HD2 0.00 0.06 -0.30 -0.04 3.22 2.95 2jrpA1 ARG 14 HD3 -0.04 0.05 -0.15 -0.04 3.22 3.03 2jrpA1 ASN 15 H 0.02 0.58 0.32 -0.55 8.53 8.90 2jrpA1 ASN 15 HA -0.01 0.17 0.89 -0.75 4.76 5.06 2jrpA1 ASN 15 HB2 0.00 -0.05 0.02 -0.04 2.88 2.81 2jrpA1 ASN 15 HB3 0.01 0.10 0.12 -0.04 2.79 2.98 2jrpA1 ASN 15 HD21 -0.00 0.01 0.02 -0.04 7.03 7.02 2jrpA1 ASN 15 HD22 -0.01 -0.03 0.04 -0.04 7.74 7.70 2jrpA1 GLY 16 H -0.02 -0.01 -0.13 -0.55 8.43 7.72 2jrpA1 GLY 16 HA2 -0.06 -0.02 0.35 -0.51 4.01 3.78 2jrpA1 GLY 16 HA3 -0.02 0.24 0.87 -0.51 4.01 4.60 2jrpA1 ASP 17 H -0.02 0.14 0.08 -0.55 8.40 8.06 2jrpA1 ASP 17 HA 0.10 0.10 0.48 -0.75 4.63 4.56 2jrpA1 ASP 17 HB2 0.04 0.05 0.09 -0.04 2.71 2.84 2jrpA1 ASP 17 HB3 0.03 0.26 0.15 -0.04 2.70 3.09 2jrpA1 THR 18 H 0.04 0.80 -0.12 -0.55 8.28 8.45 2jrpA1 THR 18 HA 0.09 0.22 1.00 -0.75 4.39 4.94 2jrpA1 THR 18 HB 0.05 0.03 -0.00 -0.04 4.32 4.36 2jrpA1 THR 18 HG23 0.08 -0.02 -0.48 -0.04 1.22 0.76 2jrpA1 ALA 19 H 0.13 0.85 0.28 -0.55 8.40 9.11 2jrpA1 ALA 19 HA 0.08 0.20 1.02 -0.75 4.34 4.89 2jrpA1 ALA 19 HB3 0.08 -0.01 -0.12 -0.04 1.41 1.33 2jrpA1 HIS 20 H 0.16 0.69 0.27 -0.55 8.41 8.98 2jrpA1 HIS 20 HA 0.04 0.10 0.76 -0.75 4.63 4.77 2jrpA1 HIS 20 HB2 0.02 -0.01 0.01 -0.04 3.26 3.24 2jrpA1 HIS 20 HB3 0.02 -0.05 0.11 -0.04 3.20 3.25 2jrpA1 HIS 20 HD2 0.02 -0.11 -0.33 -0.04 6.97 6.50 2jrpA1 HIS 20 HE1 -0.02 0.00 -0.14 -0.04 7.75 7.56 2jrpA1 CYS 21 H -0.37 0.79 0.38 -0.55 8.50 8.75 2jrpA1 CYS 21 HA 0.05 0.01 0.85 -0.75 4.58 4.74 2jrpA1 CYS 21 HB2 0.35 -0.03 0.04 -0.04 2.97 3.28 2jrpA1 CYS 21 HB3 -0.18 -0.06 0.22 -0.04 2.97 2.90 2jrpA1 GLU 22 H 0.05 0.17 0.21 -0.55 8.60 8.48 2jrpA1 GLU 22 HA 0.13 0.07 0.36 -0.75 4.29 4.10 2jrpA1 GLU 22 HB2 0.11 -0.08 0.20 -0.04 2.09 2.28 2jrpA1 GLU 22 HB3 0.10 0.07 0.19 -0.04 1.99 2.31 2jrpA1 GLU 22 HG2 0.15 0.01 0.21 -0.04 2.34 2.66 2jrpA1 GLU 22 HG3 0.08 0.17 0.31 -0.04 2.34 2.87 2jrpA1 THR 23 H 0.11 0.08 0.14 -0.55 8.28 8.06 2jrpA1 THR 23 HA 0.04 0.10 0.68 -0.75 4.39 4.45 2jrpA1 THR 23 HB 0.05 0.03 0.04 -0.04 4.32 4.40 2jrpA1 THR 23 HG23 0.15 0.01 0.08 -0.04 1.22 1.42 2jrpA1 CYS 24 H 0.00 0.17 0.09 -0.55 8.50 8.22 2jrpA1 CYS 24 HA -0.02 0.03 0.33 -0.75 4.58 4.18 2jrpA1 CYS 24 HB2 -0.03 0.13 0.29 -0.04 2.97 3.32 2jrpA1 CYS 24 HB3 -0.04 -0.01 0.07 -0.04 2.97 2.95 2jrpA1 ALA 25 H -0.06 0.39 -0.45 -0.55 8.40 7.73 2jrpA1 ALA 25 HA -0.07 0.18 0.34 -0.75 4.34 4.04 2jrpA1 ALA 25 HB3 -0.00 0.02 0.07 -0.04 1.41 1.45 2jrpA1 LYS 26 H -0.23 0.10 -0.27 -0.55 8.42 7.47 2jrpA1 LYS 26 HA -0.24 0.18 0.73 -0.75 4.32 4.23 2jrpA1 LYS 26 HB2 -0.24 0.08 -0.09 -0.04 1.87 1.58 2jrpA1 LYS 26 HB3 -0.35 -0.08 -0.01 -0.04 1.79 1.31 2jrpA1 LYS 26 HG2 -0.83 -0.04 -0.11 -0.04 1.46 0.43 2jrpA1 LYS 26 HG3 -1.30 -0.02 -0.46 -0.04 1.46 -0.35 2jrpA1 LYS 26 HD2 -0.32 -0.08 0.10 -0.04 1.69 1.36 2jrpA1 LYS 26 HD3 -0.24 0.01 -0.01 -0.04 1.68 1.40 2jrpA1 LYS 26 HE2 -0.28 -0.06 -0.05 -0.04 2.99 2.55 2jrpA1 LYS 26 HE3 -0.44 0.17 -0.06 -0.04 2.99 2.62 2jrpA1 ASP 27 H -0.27 0.22 0.16 -0.55 8.40 7.96 2jrpA1 ASP 27 HA -0.17 0.16 1.03 -0.75 4.63 4.90 2jrpA1 ASP 27 HB2 -0.05 0.00 0.11 -0.04 2.71 2.72 2jrpA1 ASP 27 HB3 0.01 -0.00 -0.11 -0.04 2.70 2.56 2jrpA1 PHE 28 H 0.07 0.80 0.21 -0.55 8.34 8.88 2jrpA1 PHE 28 HA 0.00 0.14 0.85 -0.75 4.62 4.86 2jrpA1 PHE 28 HB2 -0.00 0.02 0.14 -0.04 3.15 3.26 2jrpA1 PHE 28 HB3 0.00 0.01 -0.06 -0.04 3.06 2.98 2jrpA1 PHE 28 HD2 -0.03 0.05 -0.11 -0.04 7.28 7.15 2jrpA1 PHE 28 HE2 -0.04 -0.02 -0.07 -0.04 7.38 7.21 2jrpA1 PHE 28 HZ -0.04 -0.05 -0.04 -0.04 7.32 7.15 2jrpA1 SER 29 H 0.09 0.22 0.04 -0.55 8.46 8.26 2jrpA1 SER 29 HA 0.10 0.09 0.75 -0.75 4.49 4.69 2jrpA1 SER 29 HB2 0.08 0.01 0.06 -0.04 3.95 4.05 2jrpA1 SER 29 HB3 0.10 0.07 -0.07 -0.04 3.93 3.99 2jrpA1 LEU 30 H 0.13 0.79 0.37 -0.55 8.37 9.11 2jrpA1 LEU 30 HA 0.12 0.21 0.80 -0.75 4.35 4.73 2jrpA1 LEU 30 HB2 0.15 0.00 -0.01 -0.04 1.64 1.74 2jrpA1 LEU 30 HB3 0.22 -0.03 -0.36 -0.04 1.64 1.43 2jrpA1 LEU 30 HG 0.09 -0.06 -0.41 -0.04 1.64 1.22 2jrpA1 LEU 30 HD13 0.07 -0.01 -0.09 -0.04 0.93 0.87 2jrpA1 LEU 30 HD23 0.05 0.04 -0.20 -0.04 0.89 0.75 2jrpA1 GLN 31 H 0.09 0.73 0.34 -0.55 8.47 9.08 2jrpA1 GLN 31 HA 0.25 0.14 0.99 -0.75 4.36 4.99 2jrpA1 GLN 31 HB2 -0.12 0.01 0.08 -0.04 2.15 2.08 2jrpA1 GLN 31 HB3 -0.44 0.00 0.01 -0.04 2.02 1.55 2jrpA1 GLN 31 HG2 0.03 0.01 -0.15 -0.04 2.40 2.25 2jrpA1 GLN 31 HG3 0.01 0.02 -0.11 -0.04 2.39 2.27 2jrpA1 GLN 31 HE21 -0.01 0.18 0.05 -0.04 6.97 7.16 2jrpA1 GLN 31 HE22 -0.05 -0.05 0.00 -0.04 7.69 7.55 2jrpA1 ALA 32 H 0.31 0.09 0.18 -0.55 8.40 8.43 2jrpA1 ALA 32 HA -0.47 0.14 0.52 -0.75 4.34 3.78 2jrpA1 ALA 32 HB3 -0.13 -0.03 0.16 -0.04 1.41 1.37 2jrpA1 LEU 33 H -0.21 0.75 0.33 -0.55 8.37 8.69 2jrpA1 LEU 33 HA -0.14 0.25 0.96 -0.75 4.35 4.67 2jrpA1 LEU 33 HB2 -0.11 0.11 0.12 -0.04 1.64 1.72 2jrpA1 LEU 33 HB3 -0.11 0.07 0.02 -0.04 1.64 1.59 2jrpA1 LEU 33 HG -0.13 0.05 -0.03 -0.04 1.64 1.49 2jrpA1 LEU 33 HD13 -0.17 0.03 -0.46 -0.04 0.93 0.30 2jrpA1 LEU 33 HD23 -0.09 -0.01 -0.10 -0.04 0.89 0.65 2jrpA1 CYS 34 H -0.14 0.28 0.27 -0.55 8.50 8.36 2jrpA1 CYS 34 HA -0.10 0.20 0.95 -0.75 4.58 4.88 2jrpA1 CYS 34 HB2 -0.23 0.23 0.23 -0.04 2.97 3.16 2jrpA1 CYS 34 HB3 -0.12 -0.18 0.13 -0.04 2.97 2.75 2jrpA1 PRO 35 HA -0.04 0.13 0.41 -0.51 4.44 4.43 2jrpA1 PRO 35 HB2 -0.02 0.02 -0.04 -0.04 2.28 2.21 2jrpA1 PRO 35 HB3 -0.02 0.05 0.09 -0.04 2.02 2.09 2jrpA1 PRO 35 HG2 -0.01 0.05 0.09 -0.04 2.03 2.11 2jrpA1 PRO 35 HG3 -0.03 0.10 0.08 -0.04 2.03 2.14 2jrpA1 PRO 35 HD2 -0.02 0.05 0.21 -0.04 3.68 3.87 2jrpA1 PRO 35 HD3 -0.05 0.19 0.30 -0.04 3.65 4.05 2jrpA1 ASP 36 H -0.06 -0.02 -0.27 -0.55 8.40 7.51 2jrpA1 ASP 36 HA -0.03 0.25 0.87 -0.75 4.63 4.97 2jrpA1 ASP 36 HB2 0.02 0.03 0.02 -0.04 2.71 2.75 2jrpA1 ASP 36 HB3 0.02 0.00 -0.03 -0.04 2.70 2.65 2jrpA1 CYS 37 H -0.21 -0.01 -0.06 -0.55 8.50 7.67 2jrpA1 CYS 37 HA -0.13 0.24 0.96 -0.75 4.58 4.89 2jrpA1 CYS 37 HB2 -0.25 0.03 0.02 -0.04 2.97 2.72 2jrpA1 CYS 37 HB3 -0.35 0.06 0.01 -0.04 2.97 2.66 2jrpA1 ARG 38 H -0.10 0.25 -0.11 -0.55 8.46 7.96 2jrpA1 ARG 38 HA -0.11 0.14 0.59 -0.75 4.34 4.21 2jrpA1 ARG 38 HB2 -0.07 0.06 0.00 -0.04 1.90 1.85 2jrpA1 ARG 38 HB3 -0.07 -0.02 0.19 -0.04 1.80 1.87 2jrpA1 ARG 38 HG2 -0.07 -0.02 -0.08 -0.04 1.67 1.46 2jrpA1 ARG 38 HG3 -0.07 0.04 -0.02 -0.04 1.67 1.58 2jrpA1 ARG 38 HD2 -0.03 -0.02 -0.01 -0.04 3.22 3.13 2jrpA1 ARG 38 HD3 -0.03 -0.02 -0.04 -0.04 3.22 3.09 2jrpA1 GLN 39 H -0.13 0.40 0.31 -0.55 8.47 8.51 2jrpA1 GLN 39 HA -0.11 0.22 0.63 -0.75 4.36 4.35 2jrpA1 GLN 39 HB2 -0.11 -0.04 -0.05 -0.04 2.15 1.91 2jrpA1 GLN 39 HB3 -0.08 0.03 0.10 -0.04 2.02 2.02 2jrpA1 GLN 39 HG2 -0.11 0.11 -0.02 -0.04 2.40 2.34 2jrpA1 GLN 39 HG3 -0.11 -0.09 -0.59 -0.04 2.39 1.57 2jrpA1 GLN 39 HE21 -0.05 -0.00 -0.02 -0.04 6.97 6.86 2jrpA1 GLN 39 HE22 -0.08 0.03 -0.03 -0.04 7.69 7.57 2jrpA1 PRO 40 HA -0.36 0.16 0.50 -0.51 4.44 4.23 2jrpA1 PRO 40 HB2 0.01 -0.02 -0.13 -0.04 2.28 2.09 2jrpA1 PRO 40 HB3 -0.34 0.03 0.06 -0.04 2.02 1.73 2jrpA1 PRO 40 HG2 -0.06 0.05 -0.00 -0.04 2.03 1.97 2jrpA1 PRO 40 HG3 -0.17 0.07 0.01 -0.04 2.03 1.90 2jrpA1 PRO 40 HD2 -0.07 0.12 0.11 -0.04 3.68 3.79 2jrpA1 PRO 40 HD3 -0.11 0.18 0.13 -0.04 3.65 3.80 2jrpA1 LEU 41 H -0.08 -0.06 -0.92 -0.55 8.37 6.77 2jrpA1 LEU 41 HA -0.06 0.04 0.22 -0.75 4.35 3.79 2jrpA1 LEU 41 HB2 0.07 0.04 -0.23 -0.04 1.64 1.49 2jrpA1 LEU 41 HB3 -0.03 -0.17 -0.09 -0.04 1.64 1.32 2jrpA1 LEU 41 HG -0.07 0.31 -0.16 -0.04 1.64 1.67 2jrpA1 LEU 41 HD13 -0.08 0.01 -0.24 -0.04 0.93 0.58 2jrpA1 LEU 41 HD23 -0.16 -0.07 0.08 -0.04 0.89 0.69 2jrpA1 GLN 42 H 0.14 0.34 0.22 -0.55 8.47 8.62 2jrpA1 GLN 42 HA 0.08 0.07 0.41 -0.75 4.36 4.16 2jrpA1 GLN 42 HB2 0.05 -0.12 -0.36 -0.04 2.15 1.68 2jrpA1 GLN 42 HB3 0.10 0.18 0.01 -0.04 2.02 2.26 2jrpA1 GLN 42 HG2 0.05 0.10 0.11 -0.04 2.40 2.62 2jrpA1 GLN 42 HG3 0.05 -0.15 0.04 -0.04 2.39 2.29 2jrpA1 GLN 42 HE21 0.06 -0.09 -0.06 -0.04 6.97 6.84 2jrpA1 GLN 42 HE22 0.04 0.11 -0.09 -0.04 7.69 7.72 2jrpA1 VAL 43 H 0.09 0.14 0.07 -0.55 8.24 7.99 2jrpA1 VAL 43 HA 0.02 0.15 0.51 -0.75 4.13 4.06 2jrpA1 VAL 43 HB 0.06 -0.02 0.19 -0.04 2.12 2.30 2jrpA1 VAL 43 HG13 -0.02 0.00 -0.15 -0.04 0.97 0.76 2jrpA1 VAL 43 HG23 0.22 0.01 -0.03 -0.04 0.95 1.11 2jrpA1 LEU 44 H -0.04 0.74 0.55 -0.55 8.37 9.07 2jrpA1 LEU 44 HA 0.00 0.09 0.93 -0.75 4.35 4.62 2jrpA1 LEU 44 HB2 -0.03 -0.02 0.25 -0.04 1.64 1.80 2jrpA1 LEU 44 HB3 -0.01 -0.02 0.06 -0.04 1.64 1.62 2jrpA1 LEU 44 HG 0.11 0.14 0.14 -0.04 1.64 1.99 2jrpA1 LEU 44 HD13 0.06 -0.02 -0.00 -0.04 0.93 0.92 2jrpA1 LEU 44 HD23 0.07 -0.01 -0.12 -0.04 0.89 0.79 2jrpA1 LYS 45 H -0.02 0.20 0.19 -0.55 8.42 8.24 2jrpA1 LYS 45 HA -0.05 0.49 1.16 -0.75 4.32 5.17 2jrpA1 LYS 45 HB2 -0.01 -0.05 0.06 -0.04 1.87 1.83 2jrpA1 LYS 45 HB3 -0.02 -0.04 -0.10 -0.04 1.79 1.59 2jrpA1 LYS 45 HG2 -0.05 0.10 -0.19 -0.04 1.46 1.28 2jrpA1 LYS 45 HG3 -0.03 -0.07 -0.42 -0.04 1.46 0.91 2jrpA1 LYS 45 HD2 0.00 -0.02 -0.09 -0.04 1.69 1.54 2jrpA1 LYS 45 HD3 0.00 -0.03 -0.06 -0.04 1.68 1.55 2jrpA1 LYS 45 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.87 2jrpA1 LYS 45 HE3 -0.01 -0.08 -0.08 -0.04 2.99 2.79 2jrpA1 ALA 46 H -0.03 0.79 0.09 -0.55 8.40 8.70 2jrpA1 ALA 46 HA -0.02 0.09 0.76 -0.75 4.34 4.42 2jrpA1 ALA 46 HB3 -0.02 0.02 -0.04 -0.04 1.41 1.33 2jrpA1 CYS 47 H -0.01 0.20 0.09 -0.55 8.50 8.24 2jrpA1 CYS 47 HA -0.01 0.05 0.32 -0.75 4.58 4.20 2jrpA1 CYS 47 HB2 -0.01 0.18 0.05 -0.04 2.97 3.15 2jrpA1 CYS 47 HB3 -0.01 0.02 0.23 -0.04 2.97 3.17 2jrpA1 GLY 48 H -0.01 0.03 -0.43 -0.55 8.43 7.48 2jrpA1 GLY 48 HA2 -0.01 -0.01 0.28 -0.51 4.01 3.77 2jrpA1 GLY 48 HA3 -0.01 0.21 0.78 -0.51 4.01 4.48 2jrpA1 ALA 49 H -0.02 0.32 -0.52 -0.55 8.40 7.63 2jrpA1 ALA 49 HA -0.02 0.04 0.37 -0.75 4.34 3.98 2jrpA1 ALA 49 HB3 -0.02 0.03 0.08 -0.04 1.41 1.46 2jrpA1 VAL 50 H -0.05 0.17 0.22 -0.55 8.24 8.03 2jrpA1 VAL 50 HA -0.11 0.39 1.15 -0.75 4.13 4.81 2jrpA1 VAL 50 HB -0.09 0.07 -0.12 -0.04 2.12 1.94 2jrpA1 VAL 50 HG13 -0.08 -0.02 0.04 -0.04 0.97 0.88 2jrpA1 VAL 50 HG23 -0.42 -0.02 -0.15 -0.04 0.95 0.32 2jrpA1 ASP 51 H -0.17 0.82 0.41 -0.55 8.40 8.91 2jrpA1 ASP 51 HA -0.12 0.11 0.71 -0.75 4.63 4.57 2jrpA1 ASP 51 HB2 -0.03 0.03 -0.05 -0.04 2.71 2.62 2jrpA1 ASP 51 HB3 -0.04 -0.02 0.07 -0.04 2.70 2.67 2jrpA1 TYR 52 H 0.10 0.14 0.18 -0.55 8.29 8.16 2jrpA1 TYR 52 HA 0.07 0.29 1.04 -0.75 4.56 5.21 2jrpA1 TYR 52 HB2 0.01 -0.07 0.34 -0.04 3.06 3.29 2jrpA1 TYR 52 HB3 0.01 0.33 0.10 -0.04 2.98 3.37 2jrpA1 TYR 52 HD2 0.05 -0.05 0.08 -0.04 7.15 7.19 2jrpA1 TYR 52 HE2 0.05 0.04 -0.02 -0.04 6.85 6.88 2jrpA1 PHE 53 H 0.21 0.73 0.32 -0.55 8.34 9.05 2jrpA1 PHE 53 HA 0.04 0.13 0.82 -0.75 4.62 4.85 2jrpA1 PHE 53 HB2 0.03 0.00 -0.36 -0.04 3.15 2.78 2jrpA1 PHE 53 HB3 0.02 -0.02 0.08 -0.04 3.06 3.10 2jrpA1 PHE 53 HD2 0.03 0.01 -0.10 -0.04 7.28 7.17 2jrpA1 PHE 53 HE2 0.03 0.12 0.00 -0.04 7.38 7.49 2jrpA1 PHE 53 HZ 0.02 0.03 -0.00 -0.04 7.32 7.33 2jrpA1 CYS 54 H -0.20 0.25 -0.01 -0.55 8.50 7.99 2jrpA1 CYS 54 HA 0.01 0.07 0.32 -0.75 4.58 4.23 2jrpA1 CYS 54 HB2 0.04 -0.04 -0.17 -0.04 2.97 2.75 2jrpA1 CYS 54 HB3 -0.04 -0.02 -0.07 -0.04 2.97 2.79 2jrpA1 GLN 55 H 0.07 0.31 0.16 -0.55 8.47 8.46 2jrpA1 GLN 55 HA 0.03 0.10 0.28 -0.75 4.36 4.02 2jrpA1 GLN 55 HB2 0.08 -0.15 0.22 -0.04 2.15 2.26 2jrpA1 GLN 55 HB3 0.10 0.06 0.05 -0.04 2.02 2.19 2jrpA1 GLN 55 HG2 0.38 -0.01 -0.05 -0.04 2.40 2.69 2jrpA1 GLN 55 HG3 0.24 0.20 0.06 -0.04 2.39 2.86 2jrpA1 GLN 55 HE21 0.05 0.01 0.00 -0.04 6.97 6.99 2jrpA1 GLN 55 HE22 0.11 -0.00 -0.01 -0.04 7.69 7.75 2jrpA1 ASN 56 H 0.04 0.13 0.10 -0.55 8.53 8.26 2jrpA1 ASN 56 HA 0.00 0.23 0.52 -0.75 4.76 4.76 2jrpA1 ASN 56 HB2 0.02 -0.01 0.04 -0.04 2.88 2.90 2jrpA1 ASN 56 HB3 0.02 0.01 0.02 -0.04 2.79 2.80 2jrpA1 ASN 56 HD21 0.01 -0.02 -0.01 -0.04 7.03 6.97 2jrpA1 ASN 56 HD22 0.00 0.02 0.01 -0.04 7.74 7.73 2jrpA1 GLY 57 H 0.03 -0.06 -0.20 -0.55 8.43 7.65 2jrpA1 GLY 57 HA2 0.03 0.14 0.35 -0.51 4.01 4.01 2jrpA1 GLY 57 HA3 0.03 0.03 0.24 -0.51 4.01 3.79 2jrpA1 HIS 58 H 0.03 0.02 -1.05 -0.55 8.41 6.87 2jrpA1 HIS 58 HA -0.03 0.10 0.44 -0.75 4.63 4.38 2jrpA1 HIS 58 HB2 -0.05 0.12 -0.11 -0.04 3.26 3.18 2jrpA1 HIS 58 HB3 -0.08 -0.09 -0.08 -0.04 3.20 2.92 2jrpA1 HIS 58 HD2 -0.04 0.02 0.02 -0.04 6.97 6.93 2jrpA1 HIS 58 HE1 -0.07 -0.05 -0.04 -0.04 7.75 7.55 2jrpA1 GLY 59 H -0.01 0.27 -0.05 -0.55 8.43 8.09 2jrpA1 GLY 59 HA2 -0.12 0.00 0.52 -0.51 4.01 3.90 2jrpA1 GLY 59 HA3 -0.27 0.10 0.53 -0.51 4.01 3.86 2jrpA1 LEU 60 H -0.09 0.06 0.18 -0.55 8.37 7.97 2jrpA1 LEU 60 HA -0.67 0.04 0.31 -0.75 4.35 3.28 2jrpA1 LEU 60 HB2 0.18 0.01 0.03 -0.04 1.64 1.82 2jrpA1 LEU 60 HB3 0.05 -0.01 0.07 -0.04 1.64 1.71 2jrpA1 LEU 60 HG 0.04 -0.01 -0.24 -0.04 1.64 1.39 2jrpA1 LEU 60 HD13 0.16 -0.00 -0.07 -0.04 0.93 0.98 2jrpA1 LEU 60 HD23 0.01 -0.01 0.07 -0.04 0.89 0.92 2jrpA1 ILE 61 H -0.54 0.15 0.15 -0.55 8.25 7.46 2jrpA1 ILE 61 HA -0.01 0.17 0.76 -0.75 4.18 4.35 2jrpA1 ILE 61 HB -0.00 -0.02 -0.19 -0.04 1.89 1.64 2jrpA1 ILE 61 HG12 -0.07 0.01 -0.06 -0.04 1.49 1.34 2jrpA1 ILE 61 HG13 -0.09 0.16 -0.41 -0.04 1.21 0.83 2jrpA1 ILE 61 HG23 0.00 0.03 -0.02 -0.04 0.93 0.90 2jrpA1 ILE 61 HD13 -0.29 -0.03 -0.02 -0.04 0.88 0.50 2jrpA1 SER 62 H 0.06 0.18 0.09 -0.55 8.46 8.25 2jrpA1 SER 62 HA 0.14 0.13 0.75 -0.75 4.49 4.76 2jrpA1 SER 62 HB2 0.06 0.10 0.12 -0.04 3.95 4.19 2jrpA1 SER 62 HB3 0.06 0.02 0.13 -0.04 3.93 4.10 2jrpA1 LYS 63 H 0.14 0.21 0.17 -0.55 8.42 8.39 2jrpA1 LYS 63 HA 0.22 0.12 0.28 -0.75 4.32 4.19 2jrpA1 LYS 63 HB2 0.13 0.00 0.07 -0.04 1.87 2.04 2jrpA1 LYS 63 HB3 0.29 0.05 0.13 -0.04 1.79 2.22 2jrpA1 LYS 63 HG2 0.25 0.05 0.03 -0.04 1.46 1.75 2jrpA1 LYS 63 HG3 0.13 -0.02 0.12 -0.04 1.46 1.64 2jrpA1 LYS 63 HD2 -0.05 0.01 0.01 -0.04 1.69 1.62 2jrpA1 LYS 63 HD3 0.05 0.00 0.02 -0.04 1.68 1.71 2jrpA1 LYS 63 HE2 0.07 0.01 0.01 -0.04 2.99 3.04 2jrpA1 LYS 63 HE3 0.26 0.00 0.03 -0.04 2.99 3.24 2jrpA1 LYS 64 H 0.11 -0.05 -0.67 -0.55 8.42 7.25 2jrpA1 LYS 64 HA 0.11 0.16 0.55 -0.75 4.32 4.38 2jrpA1 LYS 64 HB2 0.06 -0.05 0.03 -0.04 1.87 1.88 2jrpA1 LYS 64 HB3 0.06 -0.01 -0.05 -0.04 1.79 1.75 2jrpA1 LYS 64 HG2 0.05 0.05 0.05 -0.04 1.46 1.57 2jrpA1 LYS 64 HG3 0.04 0.01 0.06 -0.04 1.46 1.54 2jrpA1 LYS 64 HD2 0.03 -0.03 -0.00 -0.04 1.69 1.65 2jrpA1 LYS 64 HD3 0.03 0.00 -0.03 -0.04 1.68 1.64 2jrpA1 LYS 64 HE2 0.02 -0.00 -0.00 -0.04 2.99 2.96 2jrpA1 LYS 64 HE3 0.03 0.03 0.01 -0.04 2.99 3.01 2jrpA1 ARG 65 H 0.09 0.50 -0.25 -0.55 8.46 8.25 2jrpA1 ARG 65 HA 0.05 0.23 0.84 -0.75 4.34 4.71 2jrpA1 ARG 65 HB2 0.04 -0.04 0.08 -0.04 1.90 1.94 2jrpA1 ARG 65 HB3 0.02 -0.01 0.16 -0.04 1.80 1.94 2jrpA1 ARG 65 HG2 0.04 -0.10 -0.22 -0.04 1.67 1.35 2jrpA1 ARG 65 HG3 0.03 -0.02 -0.01 -0.04 1.67 1.62 2jrpA1 ARG 65 HD2 0.04 0.26 -0.06 -0.04 3.22 3.42 2jrpA1 ARG 65 HD3 0.03 -0.04 -0.03 -0.04 3.22 3.13 2jrpA1 VAL 66 H 0.10 0.09 -0.25 -0.55 8.24 7.62 2jrpA1 VAL 66 HA -0.09 0.13 0.68 -0.75 4.13 4.09 2jrpA1 VAL 66 HB -0.29 0.03 0.04 -0.04 2.12 1.86 2jrpA1 VAL 66 HG13 -0.44 0.02 -0.16 -0.04 0.97 0.35 2jrpA1 VAL 66 HG23 0.05 0.02 -0.16 -0.04 0.95 0.82 2jrpA1 ASN 67 H -0.16 0.53 0.24 -0.55 8.53 8.58 2jrpA1 ASN 67 HA -0.01 0.11 0.53 -0.75 4.76 4.63 2jrpA1 ASN 67 HB2 -0.05 0.01 -0.01 -0.04 2.88 2.79 2jrpA1 ASN 67 HB3 -0.09 -0.00 0.08 -0.04 2.79 2.74 2jrpA1 ASN 67 HD21 -0.05 0.00 -0.13 -0.04 7.03 6.81 2jrpA1 ASN 67 HD22 -0.02 -0.01 -0.12 -0.04 7.74 7.55 2jrpA1 PHE 68 H 0.18 0.33 0.12 -0.55 8.34 8.41 2jrpA1 PHE 68 HA 0.03 0.31 0.67 -0.75 4.62 4.88 2jrpA1 PHE 68 HB2 0.02 0.01 0.13 -0.04 3.15 3.28 2jrpA1 PHE 68 HB3 0.04 -0.04 -0.12 -0.04 3.06 2.90 2jrpA1 PHE 68 HD2 0.06 0.09 -0.13 -0.04 7.28 7.25 2jrpA1 PHE 68 HE2 0.07 0.11 0.04 -0.04 7.38 7.57 2jrpA1 PHE 68 HZ 0.08 -0.06 0.02 -0.04 7.32 7.32 2jrpA1 VAL 69 H 0.04 0.65 0.30 -0.55 8.24 8.68 2jrpA1 VAL 69 HA 0.04 0.16 0.81 -0.75 4.13 4.40 2jrpA1 VAL 69 HB -0.01 0.03 -0.10 -0.04 2.12 2.00 2jrpA1 VAL 69 HG13 -0.03 0.03 -0.02 -0.04 0.97 0.91 2jrpA1 VAL 69 HG23 -0.01 0.01 -0.14 -0.04 0.95 0.77 2jrpA1 ILE 70 H 0.02 0.18 0.08 -0.55 8.25 7.99 2jrpA1 ILE 70 HA 0.08 0.27 0.63 -0.75 4.18 4.41 2jrpA1 ILE 70 HB 0.01 -0.01 0.18 -0.04 1.89 2.03 2jrpA1 ILE 70 HG12 0.05 0.04 -0.23 -0.04 1.49 1.32 2jrpA1 ILE 70 HG13 -0.01 0.02 -0.02 -0.04 1.21 1.16 2jrpA1 ILE 70 HG23 0.24 -0.03 -0.15 -0.04 0.93 0.95 2jrpA1 ILE 70 HD13 -0.29 -0.00 -0.05 -0.04 0.88 0.49 2jrpA1 SER 71 H 0.04 0.43 0.19 -0.55 8.46 8.58 2jrpA1 SER 71 HA 0.01 0.12 0.99 -0.75 4.49 4.85 2jrpA1 SER 71 HB2 -0.05 0.00 0.05 -0.04 3.95 3.92 2jrpA1 SER 71 HB3 -0.04 0.02 -0.09 -0.04 3.93 3.78 2jrpA1 ASP 72 H 0.04 0.21 -0.02 -0.55 8.40 8.09 2jrpA1 ASP 72 HA 0.03 0.24 0.88 -0.75 4.63 5.02 2jrpA1 ASP 72 HB2 0.01 0.02 0.18 -0.04 2.71 2.87 2jrpA1 ASP 72 HB3 0.06 -0.04 0.03 -0.04 2.70 2.71 2jrpA1 GLN 73 H 0.00 -0.00 -0.11 -0.55 8.47 7.81 2jrpA1 GLN 73 HA 0.01 0.11 0.49 -0.75 4.36 4.21 2jrpA1 GLN 73 HB2 -0.01 0.07 -0.05 -0.04 2.15 2.11 2jrpA1 GLN 73 HB3 0.00 0.03 0.05 -0.04 2.02 2.06 2jrpA1 GLN 73 HG2 -0.03 0.07 -0.02 -0.04 2.40 2.38 2jrpA1 GLN 73 HG3 -0.02 -0.14 0.08 -0.04 2.39 2.27 2jrpA1 GLN 73 HE21 -0.18 0.04 -0.12 -0.04 6.97 6.67 2jrpA1 GLN 73 HE22 -0.08 -0.06 -0.05 -0.04 7.69 7.46 2jrpA1 LEU 74 H 0.01 0.14 0.10 -0.55 8.37 8.07 2jrpA1 LEU 74 HA 0.06 0.07 0.54 -0.75 4.35 4.26 2jrpA1 LEU 74 HB2 0.02 0.06 0.12 -0.04 1.64 1.80 2jrpA1 LEU 74 HB3 0.04 0.02 0.15 -0.04 1.64 1.81 2jrpA1 LEU 74 HG 0.05 0.07 -0.00 -0.04 1.64 1.73 2jrpA1 LEU 74 HD13 0.16 -0.04 -0.33 -0.04 0.93 0.68 2jrpA1 LEU 74 HD23 0.04 -0.01 0.04 -0.04 0.89 0.92 2jrpA1 GLU 75 H 0.11 0.25 0.20 -0.55 8.60 8.62 2jrpA1 GLU 75 HA 0.04 0.16 0.75 -0.75 4.29 4.49 2jrpA1 GLU 75 HB2 -0.05 0.05 0.07 -0.04 2.09 2.13 2jrpA1 GLU 75 HB3 -0.25 0.01 -0.03 -0.04 1.99 1.68 2jrpA1 GLU 75 HG2 -0.05 0.01 -0.03 -0.04 2.34 2.23 2jrpA1 GLU 75 HG3 0.00 0.21 0.03 -0.04 2.34 2.54 2jrpA1 HIS 76 H 0.28 -0.03 -0.11 -0.55 8.41 8.00 2jrpA1 HIS 76 HA 0.10 0.15 0.37 -0.75 4.63 4.50 2jrpA1 HIS 76 HB2 0.08 -0.06 0.14 -0.04 3.26 3.38 2jrpA1 HIS 76 HB3 0.11 0.06 0.04 -0.04 3.20 3.37 2jrpA1 HIS 76 HD2 0.05 0.01 -0.01 -0.04 6.97 6.98 2jrpA1 HIS 76 HE1 0.03 0.03 -0.02 -0.04 7.75 7.75 2jrpA1 HIS 77 H 0.30 0.09 -0.08 -0.55 8.41 8.17 2jrpA1 HIS 77 HA 0.10 0.28 0.84 -0.75 4.63 5.10 2jrpA1 HIS 77 HB2 0.10 -0.01 -0.04 -0.04 3.26 3.28 2jrpA1 HIS 77 HB3 0.10 -0.01 0.18 -0.04 3.20 3.42 2jrpA1 HIS 77 HD2 0.03 0.03 -0.03 -0.04 6.97 6.95 2jrpA1 HIS 77 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.68 2jrpA1 HIS 78 H 0.10 0.35 -0.37 -0.55 8.41 7.94 2jrpA1 HIS 78 HA -0.07 0.03 0.16 -0.75 4.63 4.01 2jrpA1 HIS 78 HB2 0.05 0.28 0.23 -0.04 3.26 3.78 2jrpA1 HIS 78 HB3 0.08 0.01 -0.08 -0.04 3.20 3.16 2jrpA1 HIS 78 HD2 0.06 -0.00 -0.11 -0.04 6.97 6.87 2jrpA1 HIS 78 HE1 0.02 -0.01 0.02 -0.04 7.75 7.73 2jrpA1 HIS 79 H 0.26 0.13 -0.19 -0.55 8.41 8.07 2jrpA1 HIS 79 HA 0.02 0.08 0.63 -0.75 4.63 4.60 2jrpA1 HIS 79 HB2 0.06 0.04 0.12 -0.04 3.26 3.45 2jrpA1 HIS 79 HB3 0.07 0.09 0.22 -0.04 3.20 3.54 2jrpA1 HIS 79 HD2 -0.00 -0.03 -0.02 -0.04 6.97 6.88 2jrpA1 HIS 79 HE1 -0.04 0.00 -0.06 -0.04 7.75 7.61 2jrpA1 HIS 80 H -0.28 0.31 0.21 -0.55 8.41 8.10 2jrpA1 HIS 80 HA -0.14 0.19 0.65 -0.75 4.63 4.57 2jrpA1 HIS 80 HB2 -0.19 -0.04 0.02 -0.04 3.26 3.02 2jrpA1 HIS 80 HB3 -0.18 -0.01 -0.09 -0.04 3.20 2.88 2jrpA1 HIS 80 HD2 -0.11 -0.05 -0.17 -0.04 6.97 6.60 2jrpA1 HIS 80 HE1 -0.13 -0.02 0.04 -0.04 7.75 7.60 2jrpA1 HIS 81 H -0.38 0.21 0.07 -0.55 8.41 7.77 2jrpA1 HIS 81 HA -0.11 0.23 0.69 -0.75 4.63 4.68 2jrpA1 HIS 81 HB2 -0.05 0.00 0.05 -0.04 3.26 3.23 2jrpA1 HIS 81 HB3 -0.12 0.09 -0.14 -0.04 3.20 2.98 2jrpA1 HIS 81 HD2 0.00 0.19 -0.04 -0.04 6.97 7.08 2jrpA1 HIS 81 HE1 -0.00 -0.02 0.03 -0.04 7.75 7.71