============================================================================= 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 18.686 6.369 -0.688 -99.200 -91.000 HIS 10 0.900 17.009 13.503 -1.329 -99.200 -91.000 HIS 20 0.900 2.827 15.665 -2.306 -99.200 -91.000 PHE 28 1.000 5.263 7.441 -5.994 -99.200 -91.000 TYR 52 0.840 -7.442 -2.949 0.626 -99.200 -91.000 PHE 53 1.000 -5.986 -5.785 10.927 -99.200 -91.000 HIS 58 0.900 -2.544 -14.086 8.467 -99.200 -91.000 PHE 68 1.000 0.404 0.607 5.568 -99.200 -91.000 HIS 76 0.900 -4.984 3.181 -15.395 -99.200 -91.000 HIS 77 0.900 -6.351 -1.814 -23.524 -99.200 -91.000 HIS 78 0.900 -7.106 -7.501 -19.361 -99.200 -91.000 HIS 79 0.900 -2.619 -5.375 -13.555 -99.200 -91.000 HIS 80 0.900 0.933 -4.083 -23.313 -99.200 -91.000 HIS 81 0.900 6.877 -7.185 -18.783 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jrpA10 MET 1 HA 0.01 -0.04 0.19 -0.75 4.52 3.93 2jrpA10 MET 1 HB2 0.00 -0.04 0.05 -0.04 2.15 2.12 2jrpA10 MET 1 HB3 0.00 0.03 -0.01 -0.04 2.03 2.02 2jrpA10 MET 1 HG2 0.01 -0.01 0.04 -0.04 2.63 2.63 2jrpA10 MET 1 HG3 0.00 -0.03 0.04 -0.04 2.56 2.54 2jrpA10 MET 1 HE3 -0.00 0.01 -0.00 -0.04 2.10 2.06 2jrpA10 GLU 2 H -0.00 0.14 0.07 -0.55 8.60 8.26 2jrpA10 GLU 2 HA 0.00 -0.00 0.30 -0.75 4.29 3.84 2jrpA10 GLU 2 HB2 -0.05 0.18 -0.03 -0.04 2.09 2.15 2jrpA10 GLU 2 HB3 -0.02 -0.15 0.11 -0.04 1.99 1.89 2jrpA10 GLU 2 HG2 -0.02 -0.01 -0.03 -0.04 2.34 2.25 2jrpA10 GLU 2 HG3 -0.03 0.05 -0.39 -0.04 2.34 1.92 2jrpA10 ILE 3 H 0.00 0.11 0.09 -0.55 8.25 7.90 2jrpA10 ILE 3 HA -0.01 0.24 0.79 -0.75 4.18 4.44 2jrpA10 ILE 3 HB 0.01 -0.01 -0.04 -0.04 1.89 1.81 2jrpA10 ILE 3 HG12 0.03 -0.02 0.11 -0.04 1.49 1.57 2jrpA10 ILE 3 HG13 0.02 -0.11 0.21 -0.04 1.21 1.29 2jrpA10 ILE 3 HG23 0.06 0.02 -0.06 -0.04 0.93 0.90 2jrpA10 ILE 3 HD13 0.04 0.01 -0.11 -0.04 0.88 0.79 2jrpA10 THR 4 H -0.03 0.31 -0.09 -0.55 8.28 7.92 2jrpA10 THR 4 HA -0.02 0.05 0.75 -0.75 4.39 4.41 2jrpA10 THR 4 HB -0.01 0.06 -0.02 -0.04 4.32 4.30 2jrpA10 THR 4 HG23 -0.09 -0.04 -0.07 -0.04 1.22 0.99 2jrpA10 CYS 5 H 0.02 0.23 0.03 -0.55 8.50 8.23 2jrpA10 CYS 5 HA -0.09 0.18 0.62 -0.75 4.58 4.54 2jrpA10 CYS 5 HB2 0.13 0.09 0.08 -0.04 2.97 3.23 2jrpA10 CYS 5 HB3 0.09 -0.06 0.17 -0.04 2.97 3.12 2jrpA10 PRO 6 HA 0.04 0.11 0.23 -0.51 4.44 4.32 2jrpA10 PRO 6 HB2 0.02 0.06 -0.03 -0.04 2.28 2.29 2jrpA10 PRO 6 HB3 0.01 0.07 0.11 -0.04 2.02 2.16 2jrpA10 PRO 6 HG2 0.03 -0.01 0.09 -0.04 2.03 2.10 2jrpA10 PRO 6 HG3 -0.02 0.07 0.09 -0.04 2.03 2.13 2jrpA10 PRO 6 HD2 -0.06 0.06 0.24 -0.04 3.68 3.88 2jrpA10 PRO 6 HD3 -0.09 0.28 0.27 -0.04 3.65 4.07 2jrpA10 VAL 7 H 0.06 0.09 -0.25 -0.55 8.24 7.59 2jrpA10 VAL 7 HA 0.05 0.15 0.39 -0.75 4.13 3.96 2jrpA10 VAL 7 HB 0.04 -0.03 0.03 -0.04 2.12 2.12 2jrpA10 VAL 7 HG13 0.06 -0.00 -0.14 -0.04 0.97 0.84 2jrpA10 VAL 7 HG23 0.03 0.01 0.03 -0.04 0.95 0.98 2jrpA10 CYS 8 H 0.09 0.25 -0.48 -0.55 8.50 7.81 2jrpA10 CYS 8 HA 0.09 0.19 0.67 -0.75 4.58 4.78 2jrpA10 CYS 8 HB2 0.10 -0.07 0.16 -0.04 2.97 3.12 2jrpA10 CYS 8 HB3 0.11 -0.01 -0.02 -0.04 2.97 3.00 2jrpA10 HIS 9 H 0.14 0.55 0.09 -0.55 8.41 8.64 2jrpA10 HIS 9 HA 0.03 -0.04 0.28 -0.75 4.63 4.15 2jrpA10 HIS 9 HB2 0.04 0.04 -0.08 -0.04 3.26 3.22 2jrpA10 HIS 9 HB3 0.04 0.17 0.26 -0.04 3.20 3.63 2jrpA10 HIS 9 HD2 -0.07 0.01 0.11 -0.04 6.97 6.97 2jrpA10 HIS 9 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.69 2jrpA10 HIS 10 H 0.12 0.06 -0.09 -0.55 8.41 7.95 2jrpA10 HIS 10 HA -0.03 0.22 0.76 -0.75 4.63 4.82 2jrpA10 HIS 10 HB2 0.02 -0.06 -0.04 -0.04 3.26 3.14 2jrpA10 HIS 10 HB3 0.01 -0.05 0.18 -0.04 3.20 3.30 2jrpA10 HIS 10 HD2 0.02 -0.06 0.03 -0.04 6.97 6.92 2jrpA10 HIS 10 HE1 0.05 -0.01 -0.00 -0.04 7.75 7.74 2jrpA10 ALA 11 H -0.07 0.00 -0.08 -0.55 8.40 7.71 2jrpA10 ALA 11 HA -0.03 0.07 0.29 -0.75 4.34 3.92 2jrpA10 ALA 11 HB3 -0.01 0.04 0.08 -0.04 1.41 1.48 2jrpA10 LEU 12 H 0.02 0.19 0.32 -0.55 8.37 8.36 2jrpA10 LEU 12 HA 0.07 0.14 0.70 -0.75 4.35 4.51 2jrpA10 LEU 12 HB2 0.05 0.04 -0.05 -0.04 1.64 1.64 2jrpA10 LEU 12 HB3 0.10 -0.06 -0.09 -0.04 1.64 1.54 2jrpA10 LEU 12 HG 0.04 -0.14 -0.45 -0.04 1.64 1.05 2jrpA10 LEU 12 HD13 -0.00 -0.02 -0.36 -0.04 0.93 0.51 2jrpA10 LEU 12 HD23 0.16 0.02 -0.03 -0.04 0.89 1.00 2jrpA10 GLU 13 H 0.09 0.44 0.22 -0.55 8.60 8.81 2jrpA10 GLU 13 HA 0.04 0.18 1.02 -0.75 4.29 4.78 2jrpA10 GLU 13 HB2 0.07 0.01 0.04 -0.04 2.09 2.17 2jrpA10 GLU 13 HB3 0.07 -0.03 0.03 -0.04 1.99 2.01 2jrpA10 GLU 13 HG2 0.03 0.04 0.04 -0.04 2.34 2.41 2jrpA10 GLU 13 HG3 0.03 -0.00 -0.01 -0.04 2.34 2.31 2jrpA10 ARG 14 H 0.03 0.21 0.14 -0.55 8.46 8.28 2jrpA10 ARG 14 HA 0.03 0.10 0.81 -0.75 4.34 4.52 2jrpA10 ARG 14 HB2 -0.01 0.02 0.07 -0.04 1.90 1.93 2jrpA10 ARG 14 HB3 -0.02 0.01 0.19 -0.04 1.80 1.95 2jrpA10 ARG 14 HG2 -0.05 -0.11 -0.21 -0.04 1.67 1.26 2jrpA10 ARG 14 HG3 -0.06 0.05 -0.12 -0.04 1.67 1.50 2jrpA10 ARG 14 HD2 -0.20 0.14 0.00 -0.04 3.22 3.13 2jrpA10 ARG 14 HD3 -0.18 -0.01 -0.02 -0.04 3.22 2.97 2jrpA10 ASN 15 H 0.04 0.51 0.38 -0.55 8.53 8.92 2jrpA10 ASN 15 HA -0.01 0.13 0.45 -0.75 4.76 4.58 2jrpA10 ASN 15 HB2 0.04 0.00 0.05 -0.04 2.88 2.93 2jrpA10 ASN 15 HB3 0.02 -0.10 0.01 -0.04 2.79 2.69 2jrpA10 ASN 15 HD21 -0.04 0.03 -0.01 -0.04 7.03 6.96 2jrpA10 ASN 15 HD22 0.00 -0.05 -0.05 -0.04 7.74 7.60 2jrpA10 GLY 16 H -0.01 0.20 -0.26 -0.55 8.43 7.81 2jrpA10 GLY 16 HA2 -0.04 0.08 0.28 -0.51 4.01 3.83 2jrpA10 GLY 16 HA3 -0.02 0.13 0.72 -0.51 4.01 4.34 2jrpA10 ASP 17 H -0.01 0.14 0.07 -0.55 8.40 8.05 2jrpA10 ASP 17 HA -0.03 0.24 0.91 -0.75 4.63 5.00 2jrpA10 ASP 17 HB2 0.02 0.04 0.16 -0.04 2.71 2.89 2jrpA10 ASP 17 HB3 0.00 0.02 0.08 -0.04 2.70 2.76 2jrpA10 THR 18 H 0.01 -0.06 0.05 -0.55 8.28 7.74 2jrpA10 THR 18 HA 0.06 0.30 1.07 -0.75 4.39 5.06 2jrpA10 THR 18 HB 0.06 0.02 -0.05 -0.04 4.32 4.31 2jrpA10 THR 18 HG23 0.04 -0.01 -0.23 -0.04 1.22 0.98 2jrpA10 ALA 19 H 0.13 0.72 0.31 -0.55 8.40 9.01 2jrpA10 ALA 19 HA 0.10 0.13 1.04 -0.75 4.34 4.85 2jrpA10 ALA 19 HB3 0.17 0.01 -0.05 -0.04 1.41 1.50 2jrpA10 HIS 20 H 0.16 0.82 0.35 -0.55 8.41 9.19 2jrpA10 HIS 20 HA -0.00 0.12 0.78 -0.75 4.63 4.77 2jrpA10 HIS 20 HB2 0.00 -0.07 0.00 -0.04 3.26 3.16 2jrpA10 HIS 20 HB3 0.01 0.01 0.12 -0.04 3.20 3.30 2jrpA10 HIS 20 HD2 0.00 -0.08 -0.37 -0.04 6.97 6.48 2jrpA10 HIS 20 HE1 -0.03 -0.01 -0.11 -0.04 7.75 7.56 2jrpA10 CYS 21 H -0.34 0.65 0.36 -0.55 8.50 8.61 2jrpA10 CYS 21 HA 0.03 0.02 0.88 -0.75 4.58 4.76 2jrpA10 CYS 21 HB2 0.09 -0.05 0.16 -0.04 2.97 3.13 2jrpA10 CYS 21 HB3 -0.13 0.02 0.33 -0.04 2.97 3.15 2jrpA10 GLU 22 H 0.04 0.16 0.11 -0.55 8.60 8.37 2jrpA10 GLU 22 HA 0.06 0.09 0.50 -0.75 4.29 4.18 2jrpA10 GLU 22 HB2 0.11 0.02 0.04 -0.04 2.09 2.22 2jrpA10 GLU 22 HB3 0.05 -0.04 0.11 -0.04 1.99 2.07 2jrpA10 GLU 22 HG2 0.05 0.01 -0.03 -0.04 2.34 2.32 2jrpA10 GLU 22 HG3 0.03 -0.00 -0.18 -0.04 2.34 2.15 2jrpA10 THR 23 H 0.00 0.08 0.01 -0.55 8.28 7.82 2jrpA10 THR 23 HA -0.05 0.02 0.56 -0.75 4.39 4.16 2jrpA10 THR 23 HB -0.13 0.05 -0.03 -0.04 4.32 4.16 2jrpA10 THR 23 HG23 -0.21 0.01 0.03 -0.04 1.22 1.00 2jrpA10 CYS 24 H -0.04 0.07 0.10 -0.55 8.50 8.08 2jrpA10 CYS 24 HA -0.03 -0.06 0.35 -0.75 4.58 4.08 2jrpA10 CYS 24 HB2 -0.02 -0.01 0.01 -0.04 2.97 2.92 2jrpA10 CYS 24 HB3 -0.01 -0.03 -0.07 -0.04 2.97 2.81 2jrpA10 ALA 25 H -0.05 0.02 0.04 -0.55 8.40 7.87 2jrpA10 ALA 25 HA -0.17 0.54 0.43 -0.75 4.34 4.38 2jrpA10 ALA 25 HB3 -0.04 -0.03 0.14 -0.04 1.41 1.45 2jrpA10 LYS 26 H -0.28 0.50 0.43 -0.55 8.42 8.52 2jrpA10 LYS 26 HA -0.23 0.05 0.44 -0.75 4.32 3.83 2jrpA10 LYS 26 HB2 -0.38 0.00 0.07 -0.04 1.87 1.52 2jrpA10 LYS 26 HB3 -0.18 0.08 -0.04 -0.04 1.79 1.61 2jrpA10 LYS 26 HG2 -0.13 0.18 -0.16 -0.04 1.46 1.31 2jrpA10 LYS 26 HG3 -0.48 -0.06 -0.08 -0.04 1.46 0.79 2jrpA10 LYS 26 HD2 0.14 -0.05 -0.07 -0.04 1.69 1.67 2jrpA10 LYS 26 HD3 -0.25 -0.00 -0.09 -0.04 1.68 1.30 2jrpA10 LYS 26 HE2 -0.09 0.03 -0.08 -0.04 2.99 2.82 2jrpA10 LYS 26 HE3 -0.01 -0.01 -0.11 -0.04 2.99 2.82 2jrpA10 ASP 27 H -0.30 0.18 0.17 -0.55 8.40 7.90 2jrpA10 ASP 27 HA -0.28 0.34 1.16 -0.75 4.63 5.10 2jrpA10 ASP 27 HB2 -0.02 -0.04 -0.06 -0.04 2.71 2.55 2jrpA10 ASP 27 HB3 -0.01 -0.01 -0.06 -0.04 2.70 2.57 2jrpA10 PHE 28 H 0.04 0.55 0.31 -0.55 8.34 8.69 2jrpA10 PHE 28 HA 0.01 0.18 0.94 -0.75 4.62 5.01 2jrpA10 PHE 28 HB2 0.01 -0.06 0.06 -0.04 3.15 3.13 2jrpA10 PHE 28 HB3 0.02 0.03 -0.06 -0.04 3.06 3.01 2jrpA10 PHE 28 HD2 0.00 0.01 -0.08 -0.04 7.28 7.18 2jrpA10 PHE 28 HE2 -0.01 0.00 -0.08 -0.04 7.38 7.25 2jrpA10 PHE 28 HZ -0.01 -0.02 -0.07 -0.04 7.32 7.19 2jrpA10 SER 29 H 0.13 0.19 0.08 -0.55 8.46 8.31 2jrpA10 SER 29 HA 0.07 0.07 0.71 -0.75 4.49 4.59 2jrpA10 SER 29 HB2 0.07 0.13 0.16 -0.04 3.95 4.28 2jrpA10 SER 29 HB3 0.06 0.06 0.04 -0.04 3.93 4.05 2jrpA10 LEU 30 H 0.06 0.47 0.38 -0.55 8.37 8.73 2jrpA10 LEU 30 HA 0.08 0.33 0.80 -0.75 4.35 4.80 2jrpA10 LEU 30 HB2 0.01 0.09 0.02 -0.04 1.64 1.72 2jrpA10 LEU 30 HB3 0.07 -0.03 -0.14 -0.04 1.64 1.50 2jrpA10 LEU 30 HG 0.07 -0.04 -0.18 -0.04 1.64 1.45 2jrpA10 LEU 30 HD13 -0.01 -0.01 -0.26 -0.04 0.93 0.61 2jrpA10 LEU 30 HD23 0.09 0.02 -0.36 -0.04 0.89 0.60 2jrpA10 GLN 31 H 0.07 0.80 0.29 -0.55 8.47 9.08 2jrpA10 GLN 31 HA 0.02 0.15 0.98 -0.75 4.36 4.75 2jrpA10 GLN 31 HB2 -0.03 0.01 -0.09 -0.04 2.15 1.99 2jrpA10 GLN 31 HB3 -0.03 -0.04 0.04 -0.04 2.02 1.95 2jrpA10 GLN 31 HG2 -0.30 0.11 -0.39 -0.04 2.40 1.78 2jrpA10 GLN 31 HG3 -0.45 -0.01 -0.02 -0.04 2.39 1.87 2jrpA10 GLN 31 HE21 -0.27 0.08 -0.12 -0.04 6.97 6.61 2jrpA10 GLN 31 HE22 -0.11 -0.03 -0.13 -0.04 7.69 7.39 2jrpA10 ALA 32 H 0.13 0.16 0.12 -0.55 8.40 8.26 2jrpA10 ALA 32 HA 0.31 0.06 0.45 -0.75 4.34 4.41 2jrpA10 ALA 32 HB3 0.42 0.01 0.14 -0.04 1.41 1.94 2jrpA10 LEU 33 H -0.05 0.38 0.03 -0.55 8.37 8.19 2jrpA10 LEU 33 HA -0.05 0.14 0.93 -0.75 4.35 4.62 2jrpA10 LEU 33 HB2 -0.06 -0.02 -0.10 -0.04 1.64 1.42 2jrpA10 LEU 33 HB3 -0.05 0.16 0.09 -0.04 1.64 1.80 2jrpA10 LEU 33 HG -0.04 0.08 -0.03 -0.04 1.64 1.61 2jrpA10 LEU 33 HD13 -0.05 -0.06 0.09 -0.04 0.93 0.87 2jrpA10 LEU 33 HD23 -0.03 -0.02 -0.06 -0.04 0.89 0.74 2jrpA10 CYS 34 H -0.02 0.27 0.19 -0.55 8.50 8.39 2jrpA10 CYS 34 HA -0.02 0.22 0.93 -0.75 4.58 4.95 2jrpA10 CYS 34 HB2 0.03 -0.04 0.03 -0.04 2.97 2.95 2jrpA10 CYS 34 HB3 0.01 0.12 0.13 -0.04 2.97 3.19 2jrpA10 PRO 35 HA -0.04 0.10 0.28 -0.51 4.44 4.27 2jrpA10 PRO 35 HB2 -0.03 0.04 -0.01 -0.04 2.28 2.24 2jrpA10 PRO 35 HB3 -0.03 0.06 0.13 -0.04 2.02 2.14 2jrpA10 PRO 35 HG2 -0.00 -0.07 0.14 -0.04 2.03 2.06 2jrpA10 PRO 35 HG3 -0.02 0.15 0.18 -0.04 2.03 2.29 2jrpA10 PRO 35 HD2 -0.01 0.02 0.30 -0.04 3.68 3.95 2jrpA10 PRO 35 HD3 -0.05 0.31 0.39 -0.04 3.65 4.26 2jrpA10 ASP 36 H -0.04 0.11 -0.15 -0.55 8.40 7.77 2jrpA10 ASP 36 HA -0.07 0.13 0.47 -0.75 4.63 4.41 2jrpA10 ASP 36 HB2 -0.19 0.03 0.08 -0.04 2.71 2.59 2jrpA10 ASP 36 HB3 -0.10 -0.01 0.06 -0.04 2.70 2.61 2jrpA10 CYS 37 H -0.05 0.19 -0.69 -0.55 8.50 7.40 2jrpA10 CYS 37 HA -0.05 0.13 0.66 -0.75 4.58 4.56 2jrpA10 CYS 37 HB2 -0.03 -0.02 -0.00 -0.04 2.97 2.88 2jrpA10 CYS 37 HB3 -0.09 0.13 -0.09 -0.04 2.97 2.88 2jrpA10 ARG 38 H -0.04 0.19 -0.05 -0.55 8.46 8.01 2jrpA10 ARG 38 HA -0.03 0.10 0.72 -0.75 4.34 4.38 2jrpA10 ARG 38 HB2 -0.03 -0.01 0.20 -0.04 1.90 2.01 2jrpA10 ARG 38 HB3 -0.03 -0.02 0.11 -0.04 1.80 1.82 2jrpA10 ARG 38 HG2 -0.03 0.03 -0.06 -0.04 1.67 1.56 2jrpA10 ARG 38 HG3 -0.03 0.07 -0.02 -0.04 1.67 1.65 2jrpA10 ARG 38 HD2 -0.02 -0.01 0.02 -0.04 3.22 3.16 2jrpA10 ARG 38 HD3 -0.02 -0.04 -0.00 -0.04 3.22 3.12 2jrpA10 GLN 39 H -0.02 0.48 0.07 -0.55 8.47 8.46 2jrpA10 GLN 39 HA -0.02 0.13 0.56 -0.75 4.36 4.28 2jrpA10 GLN 39 HB2 -0.01 -0.02 -0.21 -0.04 2.15 1.87 2jrpA10 GLN 39 HB3 -0.00 0.06 0.05 -0.04 2.02 2.09 2jrpA10 GLN 39 HG2 -0.02 0.03 0.03 -0.04 2.40 2.40 2jrpA10 GLN 39 HG3 -0.02 -0.05 -0.59 -0.04 2.39 1.69 2jrpA10 GLN 39 HE21 -0.02 0.01 -0.02 -0.04 6.97 6.90 2jrpA10 GLN 39 HE22 -0.02 -0.02 -0.02 -0.04 7.69 7.59 2jrpA10 PRO 40 HA 0.05 -0.00 0.56 -0.51 4.44 4.53 2jrpA10 PRO 40 HB2 0.07 0.08 0.10 -0.04 2.28 2.49 2jrpA10 PRO 40 HB3 0.06 0.00 0.13 -0.04 2.02 2.17 2jrpA10 PRO 40 HG2 0.02 0.03 0.13 -0.04 2.03 2.18 2jrpA10 PRO 40 HG3 0.02 0.03 0.10 -0.04 2.03 2.14 2jrpA10 PRO 40 HD2 0.00 0.10 0.21 -0.04 3.68 3.95 2jrpA10 PRO 40 HD3 -0.00 0.11 0.12 -0.04 3.65 3.84 2jrpA10 LEU 41 H 0.14 0.12 0.22 -0.55 8.37 8.31 2jrpA10 LEU 41 HA 0.08 0.12 0.33 -0.75 4.35 4.13 2jrpA10 LEU 41 HB2 0.34 -0.01 -0.09 -0.04 1.64 1.84 2jrpA10 LEU 41 HB3 0.14 -0.24 -0.08 -0.04 1.64 1.42 2jrpA10 LEU 41 HG 0.05 0.16 0.18 -0.04 1.64 1.99 2jrpA10 LEU 41 HD13 0.10 -0.04 -0.20 -0.04 0.93 0.75 2jrpA10 LEU 41 HD23 0.04 -0.01 0.01 -0.04 0.89 0.90 2jrpA10 GLN 42 H 0.10 0.04 -0.12 -0.55 8.47 7.95 2jrpA10 GLN 42 HA 0.05 0.16 0.55 -0.75 4.36 4.37 2jrpA10 GLN 42 HB2 0.06 0.26 0.24 -0.04 2.15 2.67 2jrpA10 GLN 42 HB3 0.04 0.08 0.09 -0.04 2.02 2.18 2jrpA10 GLN 42 HG2 0.04 0.00 0.06 -0.04 2.40 2.45 2jrpA10 GLN 42 HG3 0.02 -0.41 0.16 -0.04 2.39 2.12 2jrpA10 GLN 42 HE21 0.04 -0.03 -0.01 -0.04 6.97 6.93 2jrpA10 GLN 42 HE22 0.03 0.15 -0.04 -0.04 7.69 7.80 2jrpA10 VAL 43 H 0.03 0.25 0.18 -0.55 8.24 8.14 2jrpA10 VAL 43 HA -0.23 0.08 0.38 -0.75 4.13 3.61 2jrpA10 VAL 43 HB -0.04 -0.02 0.18 -0.04 2.12 2.20 2jrpA10 VAL 43 HG13 -0.20 -0.01 -0.17 -0.04 0.97 0.55 2jrpA10 VAL 43 HG23 0.03 0.04 -0.00 -0.04 0.95 0.97 2jrpA10 LEU 44 H -0.09 0.81 0.47 -0.55 8.37 9.01 2jrpA10 LEU 44 HA -0.02 0.12 0.93 -0.75 4.35 4.62 2jrpA10 LEU 44 HB2 0.01 -0.04 0.24 -0.04 1.64 1.80 2jrpA10 LEU 44 HB3 0.01 0.00 0.04 -0.04 1.64 1.65 2jrpA10 LEU 44 HG 0.07 0.32 0.07 -0.04 1.64 2.06 2jrpA10 LEU 44 HD13 0.15 -0.04 0.03 -0.04 0.93 1.02 2jrpA10 LEU 44 HD23 0.03 -0.01 -0.14 -0.04 0.89 0.73 2jrpA10 LYS 45 H -0.03 0.18 0.15 -0.55 8.42 8.17 2jrpA10 LYS 45 HA -0.06 0.07 0.81 -0.75 4.32 4.39 2jrpA10 LYS 45 HB2 -0.02 -0.03 0.17 -0.04 1.87 1.94 2jrpA10 LYS 45 HB3 -0.03 0.15 0.04 -0.04 1.79 1.91 2jrpA10 LYS 45 HG2 -0.05 -0.01 -0.05 -0.04 1.46 1.30 2jrpA10 LYS 45 HG3 -0.04 0.00 -0.04 -0.04 1.46 1.34 2jrpA10 LYS 45 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.63 2jrpA10 LYS 45 HD3 -0.02 0.04 -0.02 -0.04 1.68 1.64 2jrpA10 LYS 45 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 2jrpA10 LYS 45 HE3 -0.03 -0.02 -0.05 -0.04 2.99 2.85 2jrpA10 ALA 46 H -0.04 0.62 0.34 -0.55 8.40 8.77 2jrpA10 ALA 46 HA -0.03 0.18 0.74 -0.75 4.34 4.48 2jrpA10 ALA 46 HB3 -0.03 -0.05 0.07 -0.04 1.41 1.35 2jrpA10 CYS 47 H -0.02 0.11 0.13 -0.55 8.50 8.17 2jrpA10 CYS 47 HA -0.01 0.12 0.43 -0.75 4.58 4.35 2jrpA10 CYS 47 HB2 -0.01 0.06 0.02 -0.04 2.97 3.00 2jrpA10 CYS 47 HB3 -0.02 0.03 0.13 -0.04 2.97 3.08 2jrpA10 GLY 48 H -0.02 0.02 -0.11 -0.55 8.43 7.77 2jrpA10 GLY 48 HA2 -0.01 0.25 0.67 -0.51 4.01 4.41 2jrpA10 GLY 48 HA3 -0.01 0.01 0.32 -0.51 4.01 3.82 2jrpA10 ALA 49 H -0.02 0.24 -0.17 -0.55 8.40 7.90 2jrpA10 ALA 49 HA -0.01 0.20 0.65 -0.75 4.34 4.42 2jrpA10 ALA 49 HB3 -0.02 0.02 -0.08 -0.04 1.41 1.29 2jrpA10 VAL 50 H -0.01 0.23 0.12 -0.55 8.24 8.03 2jrpA10 VAL 50 HA -0.09 0.19 1.01 -0.75 4.13 4.48 2jrpA10 VAL 50 HB -0.05 0.00 0.13 -0.04 2.12 2.16 2jrpA10 VAL 50 HG13 -0.41 -0.00 -0.23 -0.04 0.97 0.29 2jrpA10 VAL 50 HG23 -0.04 0.01 -0.17 -0.04 0.95 0.71 2jrpA10 ASP 51 H -0.10 0.80 0.28 -0.55 8.40 8.84 2jrpA10 ASP 51 HA 0.04 0.12 0.84 -0.75 4.63 4.87 2jrpA10 ASP 51 HB2 -0.02 0.05 0.19 -0.04 2.71 2.89 2jrpA10 ASP 51 HB3 -0.00 -0.00 -0.05 -0.04 2.70 2.60 2jrpA10 TYR 52 H 0.26 0.22 0.11 -0.55 8.29 8.32 2jrpA10 TYR 52 HA 0.10 0.17 0.75 -0.75 4.56 4.83 2jrpA10 TYR 52 HB2 0.13 -0.02 0.21 -0.04 3.06 3.34 2jrpA10 TYR 52 HB3 0.08 -0.03 0.01 -0.04 2.98 3.00 2jrpA10 TYR 52 HD2 0.08 -0.05 -0.01 -0.04 7.15 7.12 2jrpA10 TYR 52 HE2 0.05 0.02 -0.01 -0.04 6.85 6.87 2jrpA10 PHE 53 H 0.20 0.63 0.02 -0.55 8.34 8.64 2jrpA10 PHE 53 HA 0.06 0.12 0.77 -0.75 4.62 4.82 2jrpA10 PHE 53 HB2 0.05 -0.02 -0.40 -0.04 3.15 2.73 2jrpA10 PHE 53 HB3 0.02 0.01 -0.01 -0.04 3.06 3.04 2jrpA10 PHE 53 HD2 0.02 0.05 -0.10 -0.04 7.28 7.21 2jrpA10 PHE 53 HE2 -0.00 0.06 -0.04 -0.04 7.38 7.36 2jrpA10 PHE 53 HZ -0.01 0.10 -0.01 -0.04 7.32 7.37 2jrpA10 CYS 54 H -0.25 0.24 0.01 -0.55 8.50 7.95 2jrpA10 CYS 54 HA -0.02 -0.05 0.42 -0.75 4.58 4.18 2jrpA10 CYS 54 HB2 -0.24 0.26 0.06 -0.04 2.97 3.02 2jrpA10 CYS 54 HB3 -0.00 -0.11 -0.21 -0.04 2.97 2.61 2jrpA10 GLN 55 H 0.01 0.33 0.37 -0.55 8.47 8.64 2jrpA10 GLN 55 HA -0.02 0.11 0.52 -0.75 4.36 4.22 2jrpA10 GLN 55 HB2 0.11 0.09 0.08 -0.04 2.15 2.39 2jrpA10 GLN 55 HB3 0.04 -0.04 0.11 -0.04 2.02 2.09 2jrpA10 GLN 55 HG2 0.03 0.01 -0.10 -0.04 2.40 2.30 2jrpA10 GLN 55 HG3 0.07 -0.01 0.05 -0.04 2.39 2.46 2jrpA10 GLN 55 HE21 0.05 -0.01 -0.00 -0.04 6.97 6.97 2jrpA10 GLN 55 HE22 0.03 0.02 -0.01 -0.04 7.69 7.69 2jrpA10 ASN 56 H 0.00 -0.08 0.06 -0.55 8.53 7.98 2jrpA10 ASN 56 HA -0.00 0.31 0.88 -0.75 4.76 5.20 2jrpA10 ASN 56 HB2 0.01 0.07 0.03 -0.04 2.88 2.95 2jrpA10 ASN 56 HB3 0.01 0.04 -0.10 -0.04 2.79 2.70 2jrpA10 ASN 56 HD21 0.01 0.04 -0.05 -0.04 7.03 6.99 2jrpA10 ASN 56 HD22 0.01 0.02 -0.04 -0.04 7.74 7.69 2jrpA10 GLY 57 H 0.01 -0.13 0.01 -0.55 8.43 7.77 2jrpA10 GLY 57 HA2 0.02 0.23 0.42 -0.51 4.01 4.17 2jrpA10 GLY 57 HA3 0.03 0.02 0.32 -0.51 4.01 3.87 2jrpA10 HIS 58 H 0.03 0.12 -1.04 -0.55 8.41 6.97 2jrpA10 HIS 58 HA -0.04 0.07 0.30 -0.75 4.63 4.21 2jrpA10 HIS 58 HB2 -0.04 0.22 0.22 -0.04 3.26 3.62 2jrpA10 HIS 58 HB3 -0.08 -0.20 -0.20 -0.04 3.20 2.68 2jrpA10 HIS 58 HD2 -0.08 -0.11 -0.05 -0.04 6.97 6.68 2jrpA10 HIS 58 HE1 -0.05 -0.03 -0.09 -0.04 7.75 7.54 2jrpA10 GLY 59 H -0.16 0.03 -0.21 -0.55 8.43 7.54 2jrpA10 GLY 59 HA2 -0.16 0.03 0.33 -0.51 4.01 3.71 2jrpA10 GLY 59 HA3 -0.24 0.21 0.65 -0.51 4.01 4.12 2jrpA10 LEU 60 H -0.18 0.08 0.13 -0.55 8.37 7.85 2jrpA10 LEU 60 HA -0.92 -0.05 0.29 -0.75 4.35 2.92 2jrpA10 LEU 60 HB2 0.20 0.03 0.01 -0.04 1.64 1.83 2jrpA10 LEU 60 HB3 0.05 0.00 0.10 -0.04 1.64 1.75 2jrpA10 LEU 60 HG -0.03 0.00 -0.12 -0.04 1.64 1.46 2jrpA10 LEU 60 HD13 0.11 0.00 -0.04 -0.04 0.93 0.96 2jrpA10 LEU 60 HD23 -0.03 -0.02 0.08 -0.04 0.89 0.88 2jrpA10 ILE 61 H -0.89 0.04 0.15 -0.55 8.25 7.01 2jrpA10 ILE 61 HA -0.16 0.19 0.74 -0.75 4.18 4.20 2jrpA10 ILE 61 HB -0.09 -0.01 -0.06 -0.04 1.89 1.70 2jrpA10 ILE 61 HG12 -0.04 -0.03 0.01 -0.04 1.49 1.38 2jrpA10 ILE 61 HG13 -0.37 0.22 -0.11 -0.04 1.21 0.90 2jrpA10 ILE 61 HG23 -0.01 0.03 0.02 -0.04 0.93 0.93 2jrpA10 ILE 61 HD13 -0.45 -0.04 0.07 -0.04 0.88 0.42 2jrpA10 SER 62 H -0.01 0.16 0.12 -0.55 8.46 8.19 2jrpA10 SER 62 HA 0.06 0.09 0.59 -0.75 4.49 4.48 2jrpA10 SER 62 HB2 0.02 0.10 0.14 -0.04 3.95 4.16 2jrpA10 SER 62 HB3 0.01 -0.01 0.11 -0.04 3.93 4.00 2jrpA10 LYS 63 H 0.09 0.19 0.20 -0.55 8.42 8.34 2jrpA10 LYS 63 HA 0.15 0.13 0.25 -0.75 4.32 4.09 2jrpA10 LYS 63 HB2 0.07 -0.01 0.13 -0.04 1.87 2.01 2jrpA10 LYS 63 HB3 0.11 0.05 0.10 -0.04 1.79 2.01 2jrpA10 LYS 63 HG2 0.12 0.02 0.04 -0.04 1.46 1.60 2jrpA10 LYS 63 HG3 0.11 0.02 0.10 -0.04 1.46 1.64 2jrpA10 LYS 63 HD2 -0.00 0.00 0.03 -0.04 1.69 1.68 2jrpA10 LYS 63 HD3 0.01 0.01 0.03 -0.04 1.68 1.68 2jrpA10 LYS 63 HE2 -0.35 -0.01 -0.00 -0.04 2.99 2.59 2jrpA10 LYS 63 HE3 -0.18 0.01 0.01 -0.04 2.99 2.79 2jrpA10 LYS 64 H 0.04 0.03 -0.34 -0.55 8.42 7.60 2jrpA10 LYS 64 HA 0.04 0.21 0.72 -0.75 4.32 4.54 2jrpA10 LYS 64 HB2 0.02 -0.03 -0.00 -0.04 1.87 1.81 2jrpA10 LYS 64 HB3 0.02 0.06 0.11 -0.04 1.79 1.94 2jrpA10 LYS 64 HG2 0.05 0.05 -0.02 -0.04 1.46 1.51 2jrpA10 LYS 64 HG3 0.04 -0.07 -0.01 -0.04 1.46 1.38 2jrpA10 LYS 64 HD2 0.03 0.03 0.02 -0.04 1.69 1.74 2jrpA10 LYS 64 HD3 0.03 0.01 0.00 -0.04 1.68 1.68 2jrpA10 LYS 64 HE2 0.02 -0.03 -0.00 -0.04 2.99 2.94 2jrpA10 LYS 64 HE3 0.02 0.01 -0.01 -0.04 2.99 2.96 2jrpA10 ARG 65 H -0.00 0.40 -0.47 -0.55 8.46 7.84 2jrpA10 ARG 65 HA -0.05 0.23 0.83 -0.75 4.34 4.59 2jrpA10 ARG 65 HB2 -0.01 0.01 0.10 -0.04 1.90 1.96 2jrpA10 ARG 65 HB3 -0.02 -0.04 0.18 -0.04 1.80 1.87 2jrpA10 ARG 65 HG2 -0.00 -0.07 -0.16 -0.04 1.67 1.39 2jrpA10 ARG 65 HG3 -0.01 -0.02 0.02 -0.04 1.67 1.62 2jrpA10 ARG 65 HD2 -0.02 0.16 -0.01 -0.04 3.22 3.30 2jrpA10 ARG 65 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2jrpA10 VAL 66 H -0.13 0.15 -0.35 -0.55 8.24 7.37 2jrpA10 VAL 66 HA -0.16 0.13 0.77 -0.75 4.13 4.12 2jrpA10 VAL 66 HB -0.59 0.04 0.18 -0.04 2.12 1.71 2jrpA10 VAL 66 HG13 -0.09 -0.02 -0.12 -0.04 0.97 0.70 2jrpA10 VAL 66 HG23 0.11 -0.03 -0.01 -0.04 0.95 0.98 2jrpA10 ASN 67 H -0.18 0.40 0.24 -0.55 8.53 8.44 2jrpA10 ASN 67 HA -0.22 0.08 0.40 -0.75 4.76 4.25 2jrpA10 ASN 67 HB2 -0.09 -0.00 0.03 -0.04 2.88 2.78 2jrpA10 ASN 67 HB3 -0.07 -0.02 -0.06 -0.04 2.79 2.61 2jrpA10 ASN 67 HD21 -0.05 0.02 -0.07 -0.04 7.03 6.89 2jrpA10 ASN 67 HD22 -0.04 -0.01 -0.05 -0.04 7.74 7.60 2jrpA10 PHE 68 H -0.44 0.34 0.24 -0.55 8.34 7.93 2jrpA10 PHE 68 HA 0.01 0.19 0.59 -0.75 4.62 4.64 2jrpA10 PHE 68 HB2 0.02 -0.03 0.12 -0.04 3.15 3.22 2jrpA10 PHE 68 HB3 0.03 -0.04 -0.11 -0.04 3.06 2.90 2jrpA10 PHE 68 HD2 0.04 -0.07 -0.04 -0.04 7.28 7.17 2jrpA10 PHE 68 HE2 0.05 -0.05 0.03 -0.04 7.38 7.38 2jrpA10 PHE 68 HZ 0.05 -0.02 0.07 -0.04 7.32 7.37 2jrpA10 VAL 69 H 0.08 0.71 0.37 -0.55 8.24 8.84 2jrpA10 VAL 69 HA 0.03 0.18 0.74 -0.75 4.13 4.32 2jrpA10 VAL 69 HB 0.00 -0.05 0.05 -0.04 2.12 2.08 2jrpA10 VAL 69 HG13 -0.01 0.06 -0.12 -0.04 0.97 0.86 2jrpA10 VAL 69 HG23 -0.01 0.04 -0.09 -0.04 0.95 0.85 2jrpA10 ILE 70 H -0.00 0.17 0.11 -0.55 8.25 7.98 2jrpA10 ILE 70 HA 0.06 0.37 0.87 -0.75 4.18 4.72 2jrpA10 ILE 70 HB -0.05 -0.02 0.16 -0.04 1.89 1.94 2jrpA10 ILE 70 HG12 -0.02 0.04 -0.22 -0.04 1.49 1.25 2jrpA10 ILE 70 HG13 -0.07 -0.01 -0.13 -0.04 1.21 0.96 2jrpA10 ILE 70 HG23 0.10 -0.02 -0.16 -0.04 0.93 0.80 2jrpA10 ILE 70 HD13 -0.54 0.00 -0.08 -0.04 0.88 0.21 2jrpA10 SER 71 H 0.06 0.57 0.14 -0.55 8.46 8.68 2jrpA10 SER 71 HA 0.06 0.11 0.98 -0.75 4.49 4.87 2jrpA10 SER 71 HB2 0.03 0.06 0.08 -0.04 3.95 4.08 2jrpA10 SER 71 HB3 0.04 -0.08 0.00 -0.04 3.93 3.85 2jrpA10 ASP 72 H 0.08 0.18 0.08 -0.55 8.40 8.19 2jrpA10 ASP 72 HA 0.09 0.23 0.87 -0.75 4.63 5.06 2jrpA10 ASP 72 HB2 0.10 0.05 0.11 -0.04 2.71 2.93 2jrpA10 ASP 72 HB3 0.14 -0.03 -0.04 -0.04 2.70 2.73 2jrpA10 GLN 73 H 0.06 -0.07 0.03 -0.55 8.47 7.94 2jrpA10 GLN 73 HA 0.09 0.16 0.55 -0.75 4.36 4.40 2jrpA10 GLN 73 HB2 0.02 -0.15 0.19 -0.04 2.15 2.17 2jrpA10 GLN 73 HB3 -0.15 0.10 0.05 -0.04 2.02 1.99 2jrpA10 GLN 73 HG2 0.11 0.04 0.03 -0.04 2.40 2.54 2jrpA10 GLN 73 HG3 0.06 0.06 0.01 -0.04 2.39 2.48 2jrpA10 GLN 73 HE21 0.06 0.07 -0.01 -0.04 6.97 7.05 2jrpA10 GLN 73 HE22 0.06 0.04 0.04 -0.04 7.69 7.79 2jrpA10 LEU 74 H -0.04 -0.02 0.01 -0.55 8.37 7.78 2jrpA10 LEU 74 HA -0.04 0.02 0.22 -0.75 4.35 3.79 2jrpA10 LEU 74 HB2 -0.20 0.25 -0.47 -0.04 1.64 1.18 2jrpA10 LEU 74 HB3 -0.17 -0.17 0.09 -0.04 1.64 1.35 2jrpA10 LEU 74 HG -0.01 -0.02 -0.04 -0.04 1.64 1.53 2jrpA10 LEU 74 HD13 0.02 -0.00 -0.34 -0.04 0.93 0.57 2jrpA10 LEU 74 HD23 -0.03 0.02 -0.09 -0.04 0.89 0.75 2jrpA10 GLU 75 H -0.14 0.15 0.05 -0.55 8.60 8.11 2jrpA10 GLU 75 HA -0.11 0.03 0.69 -0.75 4.29 4.15 2jrpA10 GLU 75 HB2 -0.07 0.04 0.20 -0.04 2.09 2.23 2jrpA10 GLU 75 HB3 -0.04 0.01 0.06 -0.04 1.99 1.98 2jrpA10 GLU 75 HG2 -0.03 0.04 0.01 -0.04 2.34 2.31 2jrpA10 GLU 75 HG3 -0.02 -0.01 -0.07 -0.04 2.34 2.20 2jrpA10 HIS 76 H -0.02 0.35 0.04 -0.55 8.41 8.23 2jrpA10 HIS 76 HA 0.01 0.20 0.93 -0.75 4.63 5.02 2jrpA10 HIS 76 HB2 0.00 0.05 0.10 -0.04 3.26 3.37 2jrpA10 HIS 76 HB3 0.02 -0.02 0.01 -0.04 3.20 3.17 2jrpA10 HIS 76 HD2 -0.00 -0.03 0.06 -0.04 6.97 6.94 2jrpA10 HIS 76 HE1 -0.00 0.08 0.02 -0.04 7.75 7.80 2jrpA10 HIS 77 H 0.17 0.17 0.14 -0.55 8.41 8.34 2jrpA10 HIS 77 HA 0.13 0.06 0.32 -0.75 4.63 4.39 2jrpA10 HIS 77 HB2 0.07 0.17 -0.12 -0.04 3.26 3.34 2jrpA10 HIS 77 HB3 0.07 -0.01 0.08 -0.04 3.20 3.30 2jrpA10 HIS 77 HD2 0.11 -0.02 -0.01 -0.04 6.97 7.01 2jrpA10 HIS 77 HE1 -0.00 -0.01 0.01 -0.04 7.75 7.70 2jrpA10 HIS 78 H 0.16 0.05 0.07 -0.55 8.41 8.14 2jrpA10 HIS 78 HA 0.13 0.03 0.32 -0.75 4.63 4.35 2jrpA10 HIS 78 HB2 -0.01 0.34 0.28 -0.04 3.26 3.83 2jrpA10 HIS 78 HB3 0.08 -0.07 0.14 -0.04 3.20 3.31 2jrpA10 HIS 78 HD2 0.09 -0.05 -0.23 -0.04 6.97 6.73 2jrpA10 HIS 78 HE1 0.03 0.01 -0.01 -0.04 7.75 7.74 2jrpA10 HIS 79 H 0.37 0.14 0.06 -0.55 8.41 8.43 2jrpA10 HIS 79 HA 0.11 0.18 0.82 -0.75 4.63 4.98 2jrpA10 HIS 79 HB2 0.06 -0.00 0.19 -0.04 3.26 3.46 2jrpA10 HIS 79 HB3 0.07 0.04 0.03 -0.04 3.20 3.29 2jrpA10 HIS 79 HD2 -0.02 -0.10 -0.07 -0.04 6.97 6.74 2jrpA10 HIS 79 HE1 0.01 -0.07 -0.02 -0.04 7.75 7.62 2jrpA10 HIS 80 H 0.19 0.26 0.01 -0.55 8.41 8.32 2jrpA10 HIS 80 HA 0.07 0.07 0.48 -0.75 4.63 4.50 2jrpA10 HIS 80 HB2 0.01 0.10 -0.01 -0.04 3.26 3.32 2jrpA10 HIS 80 HB3 0.03 -0.01 0.09 -0.04 3.20 3.27 2jrpA10 HIS 80 HD2 0.01 -0.09 -0.24 -0.04 6.97 6.60 2jrpA10 HIS 80 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.68 2jrpA10 HIS 81 H -0.16 0.20 0.12 -0.55 8.41 8.02 2jrpA10 HIS 81 HA 0.02 0.22 0.64 -0.75 4.63 4.75 2jrpA10 HIS 81 HB2 -0.04 0.04 0.02 -0.04 3.26 3.25 2jrpA10 HIS 81 HB3 -0.10 0.00 0.10 -0.04 3.20 3.16 2jrpA10 HIS 81 HD2 0.01 0.00 -0.01 -0.04 6.97 6.93 2jrpA10 HIS 81 HE1 -0.00 -0.00 0.01 -0.04 7.75 7.71