============================================================================= 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 17.857 9.743 -0.997 -99.200 -91.000 HIS 10 0.900 14.819 16.521 0.603 -99.200 -91.000 HIS 20 0.900 2.068 14.767 -2.639 -99.200 -91.000 PHE 28 1.000 5.176 7.264 -5.471 -99.200 -91.000 TYR 52 0.840 -6.287 -1.564 0.583 -99.200 -91.000 PHE 53 1.000 -5.777 -5.052 10.904 -99.200 -91.000 HIS 58 0.900 -7.312 -12.610 3.624 -99.200 -91.000 PHE 68 1.000 0.345 0.465 5.157 -99.200 -91.000 HIS 76 0.900 -7.904 -6.548 -12.790 -99.200 -91.000 HIS 77 0.900 1.231 -2.068 -12.593 -99.200 -91.000 HIS 78 0.900 -1.207 -10.335 -16.589 -99.200 -91.000 HIS 79 0.900 5.468 -7.560 -13.370 -99.200 -91.000 HIS 80 0.900 3.995 -12.648 -21.313 -99.200 -91.000 HIS 81 0.900 3.963 -15.625 -14.953 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jrpA5 MET 1 HA -0.01 0.00 0.10 -0.75 4.52 3.86 2jrpA5 MET 1 HB2 -0.00 0.00 0.05 -0.04 2.15 2.15 2jrpA5 MET 1 HB3 -0.01 -0.03 -0.04 -0.04 2.03 1.91 2jrpA5 MET 1 HG2 -0.02 -0.04 0.07 -0.04 2.63 2.59 2jrpA5 MET 1 HG3 -0.01 0.03 0.06 -0.04 2.56 2.60 2jrpA5 MET 1 HE3 -0.01 0.00 0.03 -0.04 2.10 2.09 2jrpA5 GLU 2 H -0.02 0.24 0.06 -0.55 8.60 8.33 2jrpA5 GLU 2 HA -0.04 -0.00 0.46 -0.75 4.29 3.95 2jrpA5 GLU 2 HB2 -0.04 -0.00 0.09 -0.04 2.09 2.09 2jrpA5 GLU 2 HB3 -0.06 -0.02 -0.07 -0.04 1.99 1.80 2jrpA5 GLU 2 HG2 -0.04 -0.02 0.02 -0.04 2.34 2.26 2jrpA5 GLU 2 HG3 -0.04 0.00 0.03 -0.04 2.34 2.30 2jrpA5 ILE 3 H -0.05 0.14 0.20 -0.55 8.25 8.00 2jrpA5 ILE 3 HA -0.04 0.12 0.64 -0.75 4.18 4.14 2jrpA5 ILE 3 HB -0.03 -0.06 -0.04 -0.04 1.89 1.72 2jrpA5 ILE 3 HG12 -0.05 0.05 0.18 -0.04 1.49 1.64 2jrpA5 ILE 3 HG13 -0.03 -0.09 0.19 -0.04 1.21 1.23 2jrpA5 ILE 3 HG23 -0.06 0.04 0.03 -0.04 0.93 0.90 2jrpA5 ILE 3 HD13 -0.03 -0.01 -0.04 -0.04 0.88 0.77 2jrpA5 THR 4 H -0.05 0.31 0.14 -0.55 8.28 8.13 2jrpA5 THR 4 HA -0.07 -0.00 0.80 -0.75 4.39 4.37 2jrpA5 THR 4 HB -0.05 0.05 -0.08 -0.04 4.32 4.20 2jrpA5 THR 4 HG23 -0.28 -0.01 -0.02 -0.04 1.22 0.86 2jrpA5 CYS 5 H -0.02 0.14 -0.20 -0.55 8.50 7.88 2jrpA5 CYS 5 HA -0.01 0.14 0.51 -0.75 4.58 4.47 2jrpA5 CYS 5 HB2 0.10 -0.12 -0.20 -0.04 2.97 2.71 2jrpA5 CYS 5 HB3 0.18 -0.02 -0.05 -0.04 2.97 3.04 2jrpA5 PRO 6 HA 0.06 0.15 0.23 -0.51 4.44 4.37 2jrpA5 PRO 6 HB2 0.03 -0.12 0.17 -0.04 2.28 2.32 2jrpA5 PRO 6 HB3 0.01 0.09 0.07 -0.04 2.02 2.16 2jrpA5 PRO 6 HG2 -0.03 0.04 0.09 -0.04 2.03 2.08 2jrpA5 PRO 6 HG3 -0.05 0.13 0.09 -0.04 2.03 2.15 2jrpA5 PRO 6 HD2 0.04 0.02 0.12 -0.04 3.68 3.82 2jrpA5 PRO 6 HD3 -0.10 0.20 0.23 -0.04 3.65 3.94 2jrpA5 VAL 7 H 0.06 0.12 0.04 -0.55 8.24 7.90 2jrpA5 VAL 7 HA 0.05 0.15 0.41 -0.75 4.13 3.99 2jrpA5 VAL 7 HB 0.04 0.06 0.04 -0.04 2.12 2.22 2jrpA5 VAL 7 HG13 0.03 0.01 0.03 -0.04 0.97 1.00 2jrpA5 VAL 7 HG23 0.06 0.00 -0.04 -0.04 0.95 0.92 2jrpA5 CYS 8 H 0.08 -0.05 -0.50 -0.55 8.50 7.49 2jrpA5 CYS 8 HA 0.06 0.23 0.50 -0.75 4.58 4.62 2jrpA5 CYS 8 HB2 0.06 0.01 0.03 -0.04 2.97 3.02 2jrpA5 CYS 8 HB3 0.04 0.05 -0.07 -0.04 2.97 2.95 2jrpA5 HIS 9 H 0.16 0.26 -0.89 -0.55 8.41 7.39 2jrpA5 HIS 9 HA 0.04 0.17 0.20 -0.75 4.63 4.28 2jrpA5 HIS 9 HB2 0.03 0.22 0.12 -0.04 3.26 3.59 2jrpA5 HIS 9 HB3 0.04 -0.04 0.14 -0.04 3.20 3.30 2jrpA5 HIS 9 HD2 0.01 0.03 -0.02 -0.04 6.97 6.95 2jrpA5 HIS 9 HE1 0.03 -0.02 -0.04 -0.04 7.75 7.67 2jrpA5 HIS 10 H -0.05 0.05 0.07 -0.55 8.41 7.94 2jrpA5 HIS 10 HA -0.15 -0.02 0.30 -0.75 4.63 4.01 2jrpA5 HIS 10 HB2 0.01 0.26 0.14 -0.04 3.26 3.64 2jrpA5 HIS 10 HB3 -0.01 -0.02 0.21 -0.04 3.20 3.33 2jrpA5 HIS 10 HD2 0.02 0.02 0.08 -0.04 6.97 7.04 2jrpA5 HIS 10 HE1 0.00 -0.02 0.00 -0.04 7.75 7.69 2jrpA5 ALA 11 H -0.25 0.06 0.12 -0.55 8.40 7.79 2jrpA5 ALA 11 HA -0.13 0.06 0.46 -0.75 4.34 3.98 2jrpA5 ALA 11 HB3 -0.17 0.06 -0.02 -0.04 1.41 1.24 2jrpA5 LEU 12 H -0.05 0.44 0.34 -0.55 8.37 8.56 2jrpA5 LEU 12 HA 0.02 0.07 1.02 -0.75 4.35 4.70 2jrpA5 LEU 12 HB2 0.00 0.14 -0.08 -0.04 1.64 1.66 2jrpA5 LEU 12 HB3 0.06 -0.03 -0.06 -0.04 1.64 1.57 2jrpA5 LEU 12 HG 0.01 -0.22 -0.49 -0.04 1.64 0.89 2jrpA5 LEU 12 HD13 0.00 -0.01 -0.39 -0.04 0.93 0.48 2jrpA5 LEU 12 HD23 0.18 0.01 -0.18 -0.04 0.89 0.86 2jrpA5 GLU 13 H 0.06 0.74 0.37 -0.55 8.60 9.22 2jrpA5 GLU 13 HA 0.03 0.17 1.00 -0.75 4.29 4.74 2jrpA5 GLU 13 HB2 0.09 0.00 0.00 -0.04 2.09 2.14 2jrpA5 GLU 13 HB3 0.24 0.00 0.11 -0.04 1.99 2.30 2jrpA5 GLU 13 HG2 0.07 0.04 -0.28 -0.04 2.34 2.13 2jrpA5 GLU 13 HG3 0.04 0.02 0.02 -0.04 2.34 2.39 2jrpA5 ARG 14 H 0.02 0.21 0.12 -0.55 8.46 8.25 2jrpA5 ARG 14 HA 0.05 -0.01 0.73 -0.75 4.34 4.37 2jrpA5 ARG 14 HB2 -0.01 0.00 0.07 -0.04 1.90 1.91 2jrpA5 ARG 14 HB3 -0.02 0.01 0.09 -0.04 1.80 1.84 2jrpA5 ARG 14 HG2 -0.01 0.00 0.14 -0.04 1.67 1.76 2jrpA5 ARG 14 HG3 -0.01 0.02 0.06 -0.04 1.67 1.70 2jrpA5 ARG 14 HD2 -0.05 0.02 0.00 -0.04 3.22 3.16 2jrpA5 ARG 14 HD3 -0.06 0.01 0.03 -0.04 3.22 3.16 2jrpA5 ASN 15 H 0.06 0.45 0.35 -0.55 8.53 8.84 2jrpA5 ASN 15 HA -0.00 0.17 0.69 -0.75 4.76 4.87 2jrpA5 ASN 15 HB2 0.01 0.03 -0.01 -0.04 2.88 2.87 2jrpA5 ASN 15 HB3 0.03 -0.07 0.02 -0.04 2.79 2.74 2jrpA5 ASN 15 HD21 -0.01 0.03 -0.00 -0.04 7.03 7.00 2jrpA5 ASN 15 HD22 0.01 -0.06 -0.04 -0.04 7.74 7.61 2jrpA5 GLY 16 H 0.02 0.18 -0.10 -0.55 8.43 7.99 2jrpA5 GLY 16 HA2 0.00 0.05 0.29 -0.51 4.01 3.84 2jrpA5 GLY 16 HA3 0.01 0.21 0.91 -0.51 4.01 4.64 2jrpA5 ASP 17 H 0.04 0.18 -0.04 -0.55 8.40 8.03 2jrpA5 ASP 17 HA 0.13 0.22 0.76 -0.75 4.63 4.99 2jrpA5 ASP 17 HB2 0.05 0.05 0.20 -0.04 2.71 2.97 2jrpA5 ASP 17 HB3 0.03 0.03 0.15 -0.04 2.70 2.87 2jrpA5 THR 18 H 0.07 -0.00 -0.05 -0.55 8.28 7.74 2jrpA5 THR 18 HA 0.13 0.18 0.95 -0.75 4.39 4.89 2jrpA5 THR 18 HB 0.09 0.16 0.09 -0.04 4.32 4.62 2jrpA5 THR 18 HG23 0.09 -0.04 -0.04 -0.04 1.22 1.19 2jrpA5 ALA 19 H 0.16 0.68 0.30 -0.55 8.40 9.00 2jrpA5 ALA 19 HA 0.12 0.09 1.00 -0.75 4.34 4.80 2jrpA5 ALA 19 HB3 0.20 0.01 -0.06 -0.04 1.41 1.52 2jrpA5 HIS 20 H 0.17 0.34 0.18 -0.55 8.41 8.57 2jrpA5 HIS 20 HA -0.05 0.12 1.07 -0.75 4.63 5.01 2jrpA5 HIS 20 HB2 -0.01 -0.04 -0.15 -0.04 3.26 3.03 2jrpA5 HIS 20 HB3 0.01 0.23 0.08 -0.04 3.20 3.48 2jrpA5 HIS 20 HD2 0.00 -0.09 -0.26 -0.04 6.97 6.57 2jrpA5 HIS 20 HE1 -0.03 -0.04 -0.01 -0.04 7.75 7.62 2jrpA5 CYS 21 H -0.45 0.82 0.32 -0.55 8.50 8.64 2jrpA5 CYS 21 HA -0.08 0.04 0.87 -0.75 4.58 4.65 2jrpA5 CYS 21 HB2 -0.28 -0.05 0.19 -0.04 2.97 2.79 2jrpA5 CYS 21 HB3 -0.11 -0.06 0.01 -0.04 2.97 2.77 2jrpA5 GLU 22 H -0.06 0.22 0.28 -0.55 8.60 8.50 2jrpA5 GLU 22 HA 0.04 0.19 0.68 -0.75 4.29 4.44 2jrpA5 GLU 22 HB2 0.10 0.01 0.10 -0.04 2.09 2.25 2jrpA5 GLU 22 HB3 0.08 -0.05 0.06 -0.04 1.99 2.04 2jrpA5 GLU 22 HG2 0.06 0.02 -0.27 -0.04 2.34 2.11 2jrpA5 GLU 22 HG3 0.04 -0.02 -0.08 -0.04 2.34 2.24 2jrpA5 THR 23 H -0.02 -0.04 -0.04 -0.55 8.28 7.63 2jrpA5 THR 23 HA 0.05 0.16 0.60 -0.75 4.39 4.44 2jrpA5 THR 23 HB 0.05 -0.07 0.05 -0.04 4.32 4.31 2jrpA5 THR 23 HG23 0.06 -0.00 0.06 -0.04 1.22 1.30 2jrpA5 CYS 24 H -0.07 0.15 -0.50 -0.55 8.50 7.54 2jrpA5 CYS 24 HA -0.02 0.21 0.70 -0.75 4.58 4.72 2jrpA5 CYS 24 HB2 -0.05 -0.07 -0.06 -0.04 2.97 2.76 2jrpA5 CYS 24 HB3 -0.01 0.10 -0.08 -0.04 2.97 2.94 2jrpA5 ALA 25 H -0.04 0.15 0.01 -0.55 8.40 7.97 2jrpA5 ALA 25 HA -0.06 0.29 0.97 -0.75 4.34 4.79 2jrpA5 ALA 25 HB3 -0.02 0.01 0.11 -0.04 1.41 1.47 2jrpA5 LYS 26 H -0.24 0.36 -0.13 -0.55 8.42 7.86 2jrpA5 LYS 26 HA -0.21 0.19 0.84 -0.75 4.32 4.38 2jrpA5 LYS 26 HB2 -0.33 -0.09 -0.01 -0.04 1.87 1.40 2jrpA5 LYS 26 HB3 -0.54 0.05 -0.03 -0.04 1.79 1.23 2jrpA5 LYS 26 HG2 -0.09 0.15 -0.10 -0.04 1.46 1.38 2jrpA5 LYS 26 HG3 -0.09 -0.16 -0.46 -0.04 1.46 0.71 2jrpA5 LYS 26 HD2 0.03 0.03 -0.09 -0.04 1.69 1.62 2jrpA5 LYS 26 HD3 0.07 -0.06 -0.10 -0.04 1.68 1.55 2jrpA5 LYS 26 HE2 0.19 -0.04 -0.05 -0.04 2.99 3.06 2jrpA5 LYS 26 HE3 0.11 -0.00 -0.07 -0.04 2.99 2.98 2jrpA5 ASP 27 H -0.29 0.24 0.15 -0.55 8.40 7.95 2jrpA5 ASP 27 HA -0.23 0.17 1.08 -0.75 4.63 4.90 2jrpA5 ASP 27 HB2 -0.06 -0.02 0.08 -0.04 2.71 2.67 2jrpA5 ASP 27 HB3 -0.00 0.05 0.01 -0.04 2.70 2.71 2jrpA5 PHE 28 H 0.00 0.90 0.26 -0.55 8.34 8.94 2jrpA5 PHE 28 HA 0.02 0.14 0.91 -0.75 4.62 4.94 2jrpA5 PHE 28 HB2 0.03 -0.07 -0.03 -0.04 3.15 3.04 2jrpA5 PHE 28 HB3 0.02 0.05 -0.12 -0.04 3.06 2.97 2jrpA5 PHE 28 HD2 0.00 -0.01 -0.22 -0.04 7.28 7.01 2jrpA5 PHE 28 HE2 -0.02 0.00 -0.15 -0.04 7.38 7.17 2jrpA5 PHE 28 HZ -0.01 -0.03 -0.11 -0.04 7.32 7.13 2jrpA5 SER 29 H 0.15 0.16 0.09 -0.55 8.46 8.31 2jrpA5 SER 29 HA 0.11 0.08 0.69 -0.75 4.49 4.61 2jrpA5 SER 29 HB2 0.06 -0.03 -0.02 -0.04 3.95 3.91 2jrpA5 SER 29 HB3 0.08 0.08 0.02 -0.04 3.93 4.06 2jrpA5 LEU 30 H 0.15 0.20 0.26 -0.55 8.37 8.43 2jrpA5 LEU 30 HA 0.11 0.17 0.63 -0.75 4.35 4.52 2jrpA5 LEU 30 HB2 0.24 0.36 0.20 -0.04 1.64 2.40 2jrpA5 LEU 30 HB3 0.34 -0.03 -0.16 -0.04 1.64 1.75 2jrpA5 LEU 30 HG 0.17 -0.12 -0.11 -0.04 1.64 1.53 2jrpA5 LEU 30 HD13 0.15 0.01 -0.36 -0.04 0.93 0.68 2jrpA5 LEU 30 HD23 0.13 0.01 -0.33 -0.04 0.89 0.65 2jrpA5 GLN 31 H 0.01 0.81 0.23 -0.55 8.47 8.97 2jrpA5 GLN 31 HA -0.37 0.14 0.96 -0.75 4.36 4.34 2jrpA5 GLN 31 HB2 -0.14 0.03 0.25 -0.04 2.15 2.25 2jrpA5 GLN 31 HB3 -0.35 -0.01 0.01 -0.04 2.02 1.62 2jrpA5 GLN 31 HG2 -0.06 0.07 -0.10 -0.04 2.40 2.27 2jrpA5 GLN 31 HG3 -0.11 -0.03 0.01 -0.04 2.39 2.22 2jrpA5 GLN 31 HE21 -0.20 -0.01 -0.03 -0.04 6.97 6.69 2jrpA5 GLN 31 HE22 -0.10 -0.02 -0.03 -0.04 7.69 7.51 2jrpA5 ALA 32 H -0.10 0.19 -0.01 -0.55 8.40 7.93 2jrpA5 ALA 32 HA -0.60 0.07 0.46 -0.75 4.34 3.52 2jrpA5 ALA 32 HB3 -0.62 -0.01 0.12 -0.04 1.41 0.86 2jrpA5 LEU 33 H -0.20 0.79 0.34 -0.55 8.37 8.75 2jrpA5 LEU 33 HA -0.14 0.09 0.78 -0.75 4.35 4.33 2jrpA5 LEU 33 HB2 -0.12 0.13 0.10 -0.04 1.64 1.71 2jrpA5 LEU 33 HB3 -0.07 -0.01 -0.12 -0.04 1.64 1.40 2jrpA5 LEU 33 HG -0.07 -0.00 -0.06 -0.04 1.64 1.47 2jrpA5 LEU 33 HD13 -0.18 0.00 -0.18 -0.04 0.93 0.53 2jrpA5 LEU 33 HD23 -0.05 0.00 -0.10 -0.04 0.89 0.70 2jrpA5 CYS 34 H -0.06 0.19 0.09 -0.55 8.50 8.17 2jrpA5 CYS 34 HA -0.04 0.20 0.90 -0.75 4.58 4.89 2jrpA5 CYS 34 HB2 -0.03 -0.07 0.01 -0.04 2.97 2.84 2jrpA5 CYS 34 HB3 -0.08 -0.02 0.06 -0.04 2.97 2.88 2jrpA5 PRO 35 HA -0.01 0.05 0.21 -0.51 4.44 4.18 2jrpA5 PRO 35 HB2 -0.00 -0.01 0.01 -0.04 2.28 2.24 2jrpA5 PRO 35 HB3 -0.00 0.02 0.07 -0.04 2.02 2.06 2jrpA5 PRO 35 HG2 0.01 0.16 0.14 -0.04 2.03 2.30 2jrpA5 PRO 35 HG3 -0.00 0.00 0.09 -0.04 2.03 2.09 2jrpA5 PRO 35 HD2 -0.01 0.06 0.23 -0.04 3.68 3.92 2jrpA5 PRO 35 HD3 -0.02 0.28 0.45 -0.04 3.65 4.32 2jrpA5 ASP 36 H -0.01 0.04 -0.33 -0.55 8.40 7.56 2jrpA5 ASP 36 HA -0.01 0.09 0.40 -0.75 4.63 4.36 2jrpA5 ASP 36 HB2 -0.01 0.01 0.06 -0.04 2.71 2.73 2jrpA5 ASP 36 HB3 -0.01 -0.12 0.10 -0.04 2.70 2.63 2jrpA5 CYS 37 H -0.01 0.06 -0.06 -0.55 8.50 7.95 2jrpA5 CYS 37 HA -0.05 0.14 0.68 -0.75 4.58 4.59 2jrpA5 CYS 37 HB2 -0.21 0.01 0.05 -0.04 2.97 2.78 2jrpA5 CYS 37 HB3 -0.07 0.02 0.05 -0.04 2.97 2.93 2jrpA5 ARG 38 H -0.02 0.33 -0.01 -0.55 8.46 8.21 2jrpA5 ARG 38 HA 0.01 0.12 0.41 -0.75 4.34 4.14 2jrpA5 ARG 38 HB2 -0.01 0.16 -0.01 -0.04 1.90 1.99 2jrpA5 ARG 38 HB3 -0.01 -0.04 0.18 -0.04 1.80 1.89 2jrpA5 ARG 38 HG2 -0.01 -0.04 -0.15 -0.04 1.67 1.43 2jrpA5 ARG 38 HG3 -0.02 -0.04 -0.12 -0.04 1.67 1.45 2jrpA5 ARG 38 HD2 -0.01 -0.05 -0.06 -0.04 3.22 3.06 2jrpA5 ARG 38 HD3 -0.01 0.04 -0.03 -0.04 3.22 3.17 2jrpA5 GLN 39 H 0.12 0.46 0.32 -0.55 8.47 8.82 2jrpA5 GLN 39 HA 0.04 0.12 0.51 -0.75 4.36 4.27 2jrpA5 GLN 39 HB2 0.21 -0.02 -0.13 -0.04 2.15 2.17 2jrpA5 GLN 39 HB3 0.08 0.02 0.05 -0.04 2.02 2.12 2jrpA5 GLN 39 HG2 -0.03 0.06 -0.03 -0.04 2.40 2.36 2jrpA5 GLN 39 HG3 -0.06 -0.09 -0.82 -0.04 2.39 1.37 2jrpA5 GLN 39 HE21 -0.16 -0.03 -0.06 -0.04 6.97 6.69 2jrpA5 GLN 39 HE22 -0.13 0.00 -0.13 -0.04 7.69 7.39 2jrpA5 PRO 40 HA -0.01 -0.04 0.39 -0.51 4.44 4.26 2jrpA5 PRO 40 HB2 0.04 0.01 0.12 -0.04 2.28 2.41 2jrpA5 PRO 40 HB3 0.02 0.03 0.09 -0.04 2.02 2.13 2jrpA5 PRO 40 HG2 0.02 0.04 0.08 -0.04 2.03 2.13 2jrpA5 PRO 40 HG3 0.01 0.04 0.08 -0.04 2.03 2.11 2jrpA5 PRO 40 HD2 0.05 0.10 0.17 -0.04 3.68 3.97 2jrpA5 PRO 40 HD3 0.02 0.15 0.15 -0.04 3.65 3.92 2jrpA5 LEU 41 H -0.04 0.05 0.18 -0.55 8.37 8.02 2jrpA5 LEU 41 HA -0.35 0.12 0.49 -0.75 4.35 3.85 2jrpA5 LEU 41 HB2 0.05 0.03 0.01 -0.04 1.64 1.69 2jrpA5 LEU 41 HB3 -0.02 -0.12 -0.10 -0.04 1.64 1.36 2jrpA5 LEU 41 HG -0.22 0.00 0.00 -0.04 1.64 1.38 2jrpA5 LEU 41 HD13 -0.07 0.07 0.14 -0.04 0.93 1.02 2jrpA5 LEU 41 HD23 -0.08 0.00 -0.21 -0.04 0.89 0.56 2jrpA5 GLN 42 H -0.10 0.13 0.03 -0.55 8.47 7.98 2jrpA5 GLN 42 HA -0.00 0.15 0.74 -0.75 4.36 4.49 2jrpA5 GLN 42 HB2 -0.00 0.13 0.32 -0.04 2.15 2.56 2jrpA5 GLN 42 HB3 -0.00 0.05 0.07 -0.04 2.02 2.09 2jrpA5 GLN 42 HG2 -0.03 0.11 0.02 -0.04 2.40 2.46 2jrpA5 GLN 42 HG3 -0.11 -0.02 0.10 -0.04 2.39 2.32 2jrpA5 GLN 42 HE21 0.00 0.11 0.05 -0.04 6.97 7.08 2jrpA5 GLN 42 HE22 0.01 0.00 0.07 -0.04 7.69 7.73 2jrpA5 VAL 43 H 0.01 0.19 0.15 -0.55 8.24 8.03 2jrpA5 VAL 43 HA -0.20 0.10 0.45 -0.75 4.13 3.73 2jrpA5 VAL 43 HB -0.04 -0.00 0.21 -0.04 2.12 2.24 2jrpA5 VAL 43 HG13 -0.24 -0.01 -0.14 -0.04 0.97 0.54 2jrpA5 VAL 43 HG23 0.08 0.03 0.00 -0.04 0.95 1.02 2jrpA5 LEU 44 H -0.10 0.82 0.46 -0.55 8.37 9.01 2jrpA5 LEU 44 HA -0.04 0.09 0.71 -0.75 4.35 4.37 2jrpA5 LEU 44 HB2 -0.03 0.05 0.31 -0.04 1.64 1.92 2jrpA5 LEU 44 HB3 -0.03 -0.03 0.07 -0.04 1.64 1.61 2jrpA5 LEU 44 HG 0.04 0.20 0.13 -0.04 1.64 1.97 2jrpA5 LEU 44 HD13 0.07 -0.02 0.00 -0.04 0.93 0.94 2jrpA5 LEU 44 HD23 0.02 -0.02 -0.08 -0.04 0.89 0.76 2jrpA5 LYS 45 H -0.05 0.33 0.07 -0.55 8.42 8.22 2jrpA5 LYS 45 HA -0.06 0.32 0.79 -0.75 4.32 4.61 2jrpA5 LYS 45 HB2 -0.03 -0.05 -0.13 -0.04 1.87 1.61 2jrpA5 LYS 45 HB3 -0.06 -0.00 -0.13 -0.04 1.79 1.56 2jrpA5 LYS 45 HG2 -0.04 0.12 0.13 -0.04 1.46 1.62 2jrpA5 LYS 45 HG3 -0.03 -0.04 0.13 -0.04 1.46 1.48 2jrpA5 LYS 45 HD2 -0.02 -0.00 -0.00 -0.04 1.69 1.62 2jrpA5 LYS 45 HD3 -0.04 -0.01 -0.02 -0.04 1.68 1.57 2jrpA5 LYS 45 HE2 -0.02 0.07 0.07 -0.04 2.99 3.07 2jrpA5 LYS 45 HE3 -0.01 -0.02 0.04 -0.04 2.99 2.96 2jrpA5 ALA 46 H -0.04 0.63 0.16 -0.55 8.40 8.60 2jrpA5 ALA 46 HA -0.03 0.08 0.48 -0.75 4.34 4.12 2jrpA5 ALA 46 HB3 -0.03 0.01 0.09 -0.04 1.41 1.44 2jrpA5 CYS 47 H -0.02 0.43 0.18 -0.55 8.50 8.54 2jrpA5 CYS 47 HA -0.01 0.03 0.30 -0.75 4.58 4.14 2jrpA5 CYS 47 HB2 -0.01 0.19 -0.05 -0.04 2.97 3.05 2jrpA5 CYS 47 HB3 -0.01 -0.01 0.17 -0.04 2.97 3.08 2jrpA5 GLY 48 H -0.02 0.07 -0.77 -0.55 8.43 7.16 2jrpA5 GLY 48 HA2 -0.01 0.00 0.24 -0.51 4.01 3.72 2jrpA5 GLY 48 HA3 -0.01 0.18 0.67 -0.51 4.01 4.34 2jrpA5 ALA 49 H -0.02 0.28 -0.10 -0.55 8.40 8.02 2jrpA5 ALA 49 HA -0.01 0.08 0.51 -0.75 4.34 4.16 2jrpA5 ALA 49 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 2jrpA5 VAL 50 H -0.03 0.10 0.19 -0.55 8.24 7.95 2jrpA5 VAL 50 HA -0.11 0.13 0.60 -0.75 4.13 4.00 2jrpA5 VAL 50 HB -0.34 -0.02 -0.09 -0.04 2.12 1.63 2jrpA5 VAL 50 HG13 -0.07 0.02 -0.08 -0.04 0.97 0.80 2jrpA5 VAL 50 HG23 -0.08 -0.00 0.01 -0.04 0.95 0.84 2jrpA5 ASP 51 H -0.19 0.29 0.02 -0.55 8.40 7.97 2jrpA5 ASP 51 HA -0.06 0.11 0.63 -0.75 4.63 4.56 2jrpA5 ASP 51 HB2 -0.02 0.04 -0.13 -0.04 2.71 2.56 2jrpA5 ASP 51 HB3 -0.03 -0.02 0.10 -0.04 2.70 2.70 2jrpA5 TYR 52 H 0.08 0.18 0.13 -0.55 8.29 8.12 2jrpA5 TYR 52 HA -0.00 0.19 0.81 -0.75 4.56 4.81 2jrpA5 TYR 52 HB2 -0.13 0.15 0.28 -0.04 3.06 3.32 2jrpA5 TYR 52 HB3 -0.07 -0.04 0.01 -0.04 2.98 2.83 2jrpA5 TYR 52 HD2 -0.06 -0.02 -0.03 -0.04 7.15 6.99 2jrpA5 TYR 52 HE2 0.00 0.18 0.05 -0.04 6.85 7.04 2jrpA5 PHE 53 H 0.12 0.57 0.29 -0.55 8.34 8.76 2jrpA5 PHE 53 HA -0.02 0.12 0.74 -0.75 4.62 4.71 2jrpA5 PHE 53 HB2 -0.00 0.03 -0.36 -0.04 3.15 2.78 2jrpA5 PHE 53 HB3 -0.02 -0.02 -0.01 -0.04 3.06 2.97 2jrpA5 PHE 53 HD2 0.00 -0.00 -0.18 -0.04 7.28 7.06 2jrpA5 PHE 53 HE2 0.02 0.03 -0.04 -0.04 7.38 7.34 2jrpA5 PHE 53 HZ 0.02 -0.03 -0.14 -0.04 7.32 7.13 2jrpA5 CYS 54 H -0.50 0.21 0.09 -0.55 8.50 7.75 2jrpA5 CYS 54 HA -0.18 -0.04 0.69 -0.75 4.58 4.30 2jrpA5 CYS 54 HB2 -0.28 0.07 -0.15 -0.04 2.97 2.57 2jrpA5 CYS 54 HB3 -0.10 0.18 0.17 -0.04 2.97 3.18 2jrpA5 GLN 55 H 0.02 0.23 0.28 -0.55 8.47 8.45 2jrpA5 GLN 55 HA 0.21 0.12 0.47 -0.75 4.36 4.40 2jrpA5 GLN 55 HB2 0.18 0.06 0.05 -0.04 2.15 2.40 2jrpA5 GLN 55 HB3 0.07 -0.09 0.17 -0.04 2.02 2.12 2jrpA5 GLN 55 HG2 0.06 0.02 -0.22 -0.04 2.40 2.23 2jrpA5 GLN 55 HG3 0.11 0.01 0.01 -0.04 2.39 2.48 2jrpA5 GLN 55 HE21 0.04 0.01 -0.02 -0.04 6.97 6.95 2jrpA5 GLN 55 HE22 0.01 -0.00 -0.02 -0.04 7.69 7.64 2jrpA5 ASN 56 H 0.02 -0.06 0.12 -0.55 8.53 8.06 2jrpA5 ASN 56 HA 0.03 0.25 0.85 -0.75 4.76 5.13 2jrpA5 ASN 56 HB2 0.02 -0.09 0.14 -0.04 2.88 2.91 2jrpA5 ASN 56 HB3 0.02 0.04 0.00 -0.04 2.79 2.82 2jrpA5 ASN 56 HD21 0.02 0.03 -0.02 -0.04 7.03 7.01 2jrpA5 ASN 56 HD22 0.02 -0.00 0.01 -0.04 7.74 7.73 2jrpA5 GLY 57 H 0.01 -0.07 0.11 -0.55 8.43 7.93 2jrpA5 GLY 57 HA2 0.06 0.22 0.59 -0.51 4.01 4.37 2jrpA5 GLY 57 HA3 0.10 0.05 0.28 -0.51 4.01 3.94 2jrpA5 HIS 58 H 0.13 0.16 0.06 -0.55 8.41 8.21 2jrpA5 HIS 58 HA -0.03 0.03 0.38 -0.75 4.63 4.26 2jrpA5 HIS 58 HB2 -0.07 0.07 0.25 -0.04 3.26 3.47 2jrpA5 HIS 58 HB3 -0.06 0.07 0.09 -0.04 3.20 3.26 2jrpA5 HIS 58 HD2 -0.02 -0.17 -0.19 -0.04 6.97 6.55 2jrpA5 HIS 58 HE1 -0.03 -0.01 -0.28 -0.04 7.75 7.39 2jrpA5 GLY 59 H 0.03 0.36 0.07 -0.55 8.43 8.35 2jrpA5 GLY 59 HA2 -0.01 0.02 0.24 -0.51 4.01 3.75 2jrpA5 GLY 59 HA3 -0.01 0.12 0.48 -0.51 4.01 4.09 2jrpA5 LEU 60 H -0.06 0.15 0.06 -0.55 8.37 7.98 2jrpA5 LEU 60 HA -0.59 -0.01 0.50 -0.75 4.35 3.49 2jrpA5 LEU 60 HB2 0.08 -0.05 -0.01 -0.04 1.64 1.63 2jrpA5 LEU 60 HB3 0.03 0.19 0.17 -0.04 1.64 1.99 2jrpA5 LEU 60 HG 0.03 -0.06 0.14 -0.04 1.64 1.72 2jrpA5 LEU 60 HD13 0.15 -0.01 0.01 -0.04 0.93 1.05 2jrpA5 LEU 60 HD23 0.03 -0.01 0.09 -0.04 0.89 0.96 2jrpA5 ILE 61 H -0.40 0.11 0.33 -0.55 8.25 7.74 2jrpA5 ILE 61 HA -0.05 0.08 0.73 -0.75 4.18 4.19 2jrpA5 ILE 61 HB -0.12 -0.03 0.07 -0.04 1.89 1.78 2jrpA5 ILE 61 HG12 -0.11 0.25 0.13 -0.04 1.49 1.71 2jrpA5 ILE 61 HG13 -0.05 -0.12 0.02 -0.04 1.21 1.02 2jrpA5 ILE 61 HG23 -0.01 0.04 -0.11 -0.04 0.93 0.81 2jrpA5 ILE 61 HD13 -0.03 -0.00 -0.09 -0.04 0.88 0.71 2jrpA5 SER 62 H 0.03 0.15 0.13 -0.55 8.46 8.23 2jrpA5 SER 62 HA 0.16 0.08 0.41 -0.75 4.49 4.38 2jrpA5 SER 62 HB2 0.06 -0.01 0.11 -0.04 3.95 4.06 2jrpA5 SER 62 HB3 0.07 -0.03 0.08 -0.04 3.93 4.01 2jrpA5 LYS 63 H 0.18 0.17 0.20 -0.55 8.42 8.41 2jrpA5 LYS 63 HA 0.24 0.15 0.29 -0.75 4.32 4.25 2jrpA5 LYS 63 HB2 0.17 0.01 0.16 -0.04 1.87 2.17 2jrpA5 LYS 63 HB3 0.12 0.01 0.05 -0.04 1.79 1.93 2jrpA5 LYS 63 HG2 0.28 0.03 0.08 -0.04 1.46 1.82 2jrpA5 LYS 63 HG3 0.30 0.03 0.09 -0.04 1.46 1.83 2jrpA5 LYS 63 HD2 0.04 -0.01 0.02 -0.04 1.69 1.70 2jrpA5 LYS 63 HD3 0.08 0.00 0.01 -0.04 1.68 1.73 2jrpA5 LYS 63 HE2 0.10 0.00 -0.00 -0.04 2.99 3.05 2jrpA5 LYS 63 HE3 0.30 0.02 0.02 -0.04 2.99 3.28 2jrpA5 LYS 64 H 0.10 -0.00 -0.36 -0.55 8.42 7.60 2jrpA5 LYS 64 HA 0.08 0.18 0.63 -0.75 4.32 4.45 2jrpA5 LYS 64 HB2 0.05 -0.05 -0.01 -0.04 1.87 1.82 2jrpA5 LYS 64 HB3 0.04 0.06 0.06 -0.04 1.79 1.91 2jrpA5 LYS 64 HG2 0.04 0.06 0.01 -0.04 1.46 1.52 2jrpA5 LYS 64 HG3 0.05 -0.08 0.01 -0.04 1.46 1.40 2jrpA5 LYS 64 HD2 0.03 -0.01 -0.00 -0.04 1.69 1.66 2jrpA5 LYS 64 HD3 0.02 0.04 0.01 -0.04 1.68 1.71 2jrpA5 LYS 64 HE2 0.01 0.01 0.00 -0.04 2.99 2.98 2jrpA5 LYS 64 HE3 0.02 0.02 -0.00 -0.04 2.99 2.98 2jrpA5 ARG 65 H 0.09 0.43 -0.35 -0.55 8.46 8.07 2jrpA5 ARG 65 HA 0.05 0.19 0.76 -0.75 4.34 4.58 2jrpA5 ARG 65 HB2 0.04 0.04 0.05 -0.04 1.90 1.99 2jrpA5 ARG 65 HB3 0.02 -0.05 0.08 -0.04 1.80 1.81 2jrpA5 ARG 65 HG2 0.02 0.04 0.01 -0.04 1.67 1.70 2jrpA5 ARG 65 HG3 0.03 -0.05 -0.17 -0.04 1.67 1.45 2jrpA5 ARG 65 HD2 0.03 -0.07 0.01 -0.04 3.22 3.15 2jrpA5 ARG 65 HD3 0.02 -0.02 0.02 -0.04 3.22 3.20 2jrpA5 VAL 66 H 0.12 0.08 -0.33 -0.55 8.24 7.56 2jrpA5 VAL 66 HA 0.01 0.07 0.62 -0.75 4.13 4.07 2jrpA5 VAL 66 HB 0.21 0.10 0.11 -0.04 2.12 2.51 2jrpA5 VAL 66 HG13 -0.24 -0.01 -0.32 -0.04 0.97 0.36 2jrpA5 VAL 66 HG23 0.10 0.00 -0.15 -0.04 0.95 0.87 2jrpA5 ASN 67 H -0.02 0.65 0.30 -0.55 8.53 8.91 2jrpA5 ASN 67 HA 0.11 0.14 0.66 -0.75 4.76 4.92 2jrpA5 ASN 67 HB2 0.02 0.05 0.05 -0.04 2.88 2.96 2jrpA5 ASN 67 HB3 -0.01 -0.03 0.19 -0.04 2.79 2.90 2jrpA5 ASN 67 HD21 0.01 -0.02 -0.09 -0.04 7.03 6.89 2jrpA5 ASN 67 HD22 -0.00 -0.02 -0.05 -0.04 7.74 7.63 2jrpA5 PHE 68 H 0.42 0.32 0.09 -0.55 8.34 8.62 2jrpA5 PHE 68 HA 0.01 0.03 0.49 -0.75 4.62 4.40 2jrpA5 PHE 68 HB2 0.02 0.03 0.14 -0.04 3.15 3.29 2jrpA5 PHE 68 HB3 0.03 -0.05 -0.10 -0.04 3.06 2.89 2jrpA5 PHE 68 HD2 0.06 0.09 -0.06 -0.04 7.28 7.32 2jrpA5 PHE 68 HE2 0.07 0.09 0.03 -0.04 7.38 7.53 2jrpA5 PHE 68 HZ 0.07 -0.02 0.02 -0.04 7.32 7.35 2jrpA5 VAL 69 H -0.03 0.78 0.28 -0.55 8.24 8.72 2jrpA5 VAL 69 HA 0.01 0.10 0.64 -0.75 4.13 4.13 2jrpA5 VAL 69 HB -0.05 -0.00 0.15 -0.04 2.12 2.18 2jrpA5 VAL 69 HG13 -0.03 -0.00 -0.22 -0.04 0.97 0.68 2jrpA5 VAL 69 HG23 -0.03 0.08 -0.04 -0.04 0.95 0.93 2jrpA5 ILE 70 H -0.03 0.20 0.10 -0.55 8.25 7.98 2jrpA5 ILE 70 HA 0.02 0.25 0.67 -0.75 4.18 4.37 2jrpA5 ILE 70 HB -0.13 0.01 0.19 -0.04 1.89 1.91 2jrpA5 ILE 70 HG12 -0.05 -0.02 -0.15 -0.04 1.49 1.23 2jrpA5 ILE 70 HG13 -0.08 0.07 -0.01 -0.04 1.21 1.14 2jrpA5 ILE 70 HG23 -0.10 -0.03 -0.10 -0.04 0.93 0.66 2jrpA5 ILE 70 HD13 -0.56 -0.01 -0.07 -0.04 0.88 0.20 2jrpA5 SER 71 H -0.00 0.56 0.20 -0.55 8.46 8.67 2jrpA5 SER 71 HA -0.14 0.10 0.79 -0.75 4.49 4.48 2jrpA5 SER 71 HB2 -0.06 0.04 -0.35 -0.04 3.95 3.54 2jrpA5 SER 71 HB3 -0.06 0.01 0.00 -0.04 3.93 3.85 2jrpA5 ASP 72 H -0.16 0.20 0.07 -0.55 8.40 7.97 2jrpA5 ASP 72 HA 0.01 0.11 0.86 -0.75 4.63 4.85 2jrpA5 ASP 72 HB2 0.04 -0.03 0.10 -0.04 2.71 2.78 2jrpA5 ASP 72 HB3 0.03 0.02 0.14 -0.04 2.70 2.85 2jrpA5 GLN 73 H 0.03 0.30 0.12 -0.55 8.47 8.38 2jrpA5 GLN 73 HA 0.13 0.07 0.82 -0.75 4.36 4.62 2jrpA5 GLN 73 HB2 0.11 0.02 0.18 -0.04 2.15 2.42 2jrpA5 GLN 73 HB3 0.06 0.07 -0.05 -0.04 2.02 2.05 2jrpA5 GLN 73 HG2 -0.00 0.05 -0.02 -0.04 2.40 2.39 2jrpA5 GLN 73 HG3 0.01 0.09 0.06 -0.04 2.39 2.52 2jrpA5 GLN 73 HE21 0.04 0.04 -0.02 -0.04 6.97 7.00 2jrpA5 GLN 73 HE22 0.07 0.01 -0.06 -0.04 7.69 7.67 2jrpA5 LEU 74 H 0.05 0.12 -0.26 -0.55 8.37 7.73 2jrpA5 LEU 74 HA -0.01 0.14 0.34 -0.75 4.35 4.06 2jrpA5 LEU 74 HB2 0.02 -0.03 0.08 -0.04 1.64 1.67 2jrpA5 LEU 74 HB3 0.01 0.01 0.01 -0.04 1.64 1.64 2jrpA5 LEU 74 HG -0.03 0.05 -0.08 -0.04 1.64 1.54 2jrpA5 LEU 74 HD13 -0.00 0.01 0.05 -0.04 0.93 0.94 2jrpA5 LEU 74 HD23 0.00 0.00 -0.02 -0.04 0.89 0.83 2jrpA5 GLU 75 H 0.03 0.03 -0.36 -0.55 8.60 7.75 2jrpA5 GLU 75 HA -0.13 0.22 0.67 -0.75 4.29 4.29 2jrpA5 GLU 75 HB2 -0.03 0.06 0.07 -0.04 2.09 2.14 2jrpA5 GLU 75 HB3 -0.01 -0.06 -0.05 -0.04 1.99 1.82 2jrpA5 GLU 75 HG2 -0.00 0.17 -0.56 -0.04 2.34 1.90 2jrpA5 GLU 75 HG3 -0.03 0.01 -0.10 -0.04 2.34 2.18 2jrpA5 HIS 76 H -0.03 0.24 -0.73 -0.55 8.41 7.35 2jrpA5 HIS 76 HA 0.04 0.02 0.30 -0.75 4.63 4.23 2jrpA5 HIS 76 HB2 -0.02 0.25 0.43 -0.04 3.26 3.88 2jrpA5 HIS 76 HB3 -0.02 -0.02 0.03 -0.04 3.20 3.15 2jrpA5 HIS 76 HD2 0.01 0.04 0.01 -0.04 6.97 6.99 2jrpA5 HIS 76 HE1 -0.01 -0.03 -0.04 -0.04 7.75 7.63 2jrpA5 HIS 77 H 0.21 0.02 0.04 -0.55 8.41 8.14 2jrpA5 HIS 77 HA 0.02 0.03 0.32 -0.75 4.63 4.25 2jrpA5 HIS 77 HB2 0.02 -0.00 0.10 -0.04 3.26 3.34 2jrpA5 HIS 77 HB3 0.00 -0.01 0.06 -0.04 3.20 3.21 2jrpA5 HIS 77 HD2 -0.16 -0.02 -0.10 -0.04 6.97 6.64 2jrpA5 HIS 77 HE1 -0.01 -0.03 0.03 -0.04 7.75 7.69 2jrpA5 HIS 78 H -0.11 0.21 0.16 -0.55 8.41 8.12 2jrpA5 HIS 78 HA 0.01 0.06 0.83 -0.75 4.63 4.78 2jrpA5 HIS 78 HB2 0.02 0.12 -0.24 -0.04 3.26 3.12 2jrpA5 HIS 78 HB3 -0.03 0.06 0.09 -0.04 3.20 3.27 2jrpA5 HIS 78 HD2 0.01 -0.00 -0.07 -0.04 6.97 6.86 2jrpA5 HIS 78 HE1 -0.05 0.09 -0.14 -0.04 7.75 7.61 2jrpA5 HIS 79 H 0.04 0.12 0.09 -0.55 8.41 8.11 2jrpA5 HIS 79 HA -0.10 0.12 0.39 -0.75 4.63 4.29 2jrpA5 HIS 79 HB2 -0.17 -0.19 0.19 -0.04 3.26 3.06 2jrpA5 HIS 79 HB3 -0.07 0.06 0.03 -0.04 3.20 3.17 2jrpA5 HIS 79 HD2 -0.02 0.02 0.03 -0.04 6.97 6.96 2jrpA5 HIS 79 HE1 0.03 0.01 -0.02 -0.04 7.75 7.73 2jrpA5 HIS 80 H -0.25 -0.19 0.07 -0.55 8.41 7.50 2jrpA5 HIS 80 HA -0.22 0.22 0.51 -0.75 4.63 4.39 2jrpA5 HIS 80 HB2 -0.03 0.09 -0.25 -0.04 3.26 3.03 2jrpA5 HIS 80 HB3 0.03 -0.07 -0.04 -0.04 3.20 3.08 2jrpA5 HIS 80 HD2 -0.02 0.07 0.09 -0.04 6.97 7.08 2jrpA5 HIS 80 HE1 0.03 -0.01 -0.02 -0.04 7.75 7.70 2jrpA5 HIS 81 H -0.23 -0.06 0.08 -0.55 8.41 7.66 2jrpA5 HIS 81 HA 0.18 0.28 0.54 -0.75 4.63 4.88 2jrpA5 HIS 81 HB2 0.07 0.05 0.07 -0.04 3.26 3.41 2jrpA5 HIS 81 HB3 0.06 0.07 -0.14 -0.04 3.20 3.15 2jrpA5 HIS 81 HD2 0.08 -0.00 -0.04 -0.04 6.97 6.97 2jrpA5 HIS 81 HE1 0.01 0.03 0.02 -0.04 7.75 7.76