============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 2 0.900 -64.994 35.858 -21.232 -99.200 -91.000 TYR 8 0.840 -55.963 43.061 -33.696 -99.200 -91.000 TYR 11 0.840 -52.653 49.065 -39.728 -99.200 -91.000 TYR 14 0.840 -40.800 41.707 -42.300 -99.200 -91.000 PHE 58 1.000 -37.315 60.408 -14.309 -99.200 -91.000 PHE 60 1.000 -33.670 58.836 -22.079 -99.200 -91.000 TYR 68 0.840 -32.599 54.512 -14.085 -99.200 -91.000 HIS 69 0.900 -36.434 49.922 -15.650 -99.200 -91.000 PHE 77 1.000 -39.843 37.282 -8.451 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmoA17 GLY 1 HA2 0.04 -0.04 0.19 -0.51 4.01 3.69 2jmoA17 GLY 1 HA3 0.04 -0.07 0.21 -0.51 4.01 3.69 2jmoA17 HIS 2 H 0.08 0.22 0.14 -0.55 8.41 8.30 2jmoA17 HIS 2 HA 0.00 0.13 0.62 -0.75 4.63 4.63 2jmoA17 HIS 2 HB2 0.00 0.09 -0.22 -0.04 3.26 3.09 2jmoA17 HIS 2 HB3 0.00 -0.05 -0.07 -0.04 3.20 3.04 2jmoA17 HIS 2 HD2 0.00 0.05 0.12 -0.04 6.97 7.09 2jmoA17 HIS 2 HE1 0.00 -0.05 -0.07 -0.04 7.75 7.59 2jmoA17 MET 3 H -0.66 0.22 0.15 -0.55 8.47 7.63 2jmoA17 MET 3 HA -0.17 0.14 0.96 -0.75 4.52 4.69 2jmoA17 MET 3 HB2 -0.10 0.05 0.06 -0.04 2.15 2.11 2jmoA17 MET 3 HB3 -0.10 0.02 -0.10 -0.04 2.03 1.80 2jmoA17 MET 3 HG2 -0.21 -0.05 0.18 -0.04 2.63 2.51 2jmoA17 MET 3 HG3 -0.11 0.04 -0.06 -0.04 2.56 2.39 2jmoA17 MET 3 HE3 -0.03 -0.00 -0.02 -0.04 2.10 2.01 2jmoA17 GLY 4 H -0.12 0.12 0.11 -0.55 8.43 7.99 2jmoA17 GLY 4 HA2 -0.11 0.20 0.80 -0.51 4.01 4.39 2jmoA17 GLY 4 HA3 -0.04 0.04 0.31 -0.51 4.01 3.81 2jmoA17 GLU 5 H -0.00 0.19 0.17 -0.55 8.60 8.41 2jmoA17 GLU 5 HA -0.02 0.19 0.98 -0.75 4.29 4.68 2jmoA17 GLU 5 HB2 -0.01 -0.07 0.08 -0.04 2.09 2.06 2jmoA17 GLU 5 HB3 -0.01 0.07 -0.00 -0.04 1.99 2.01 2jmoA17 GLU 5 HG2 0.02 -0.02 0.13 -0.04 2.34 2.44 2jmoA17 GLU 5 HG3 0.03 0.03 0.07 -0.04 2.34 2.43 2jmoA17 GLU 6 H -0.02 0.19 0.11 -0.55 8.60 8.33 2jmoA17 GLU 6 HA 0.10 0.23 0.74 -0.75 4.29 4.61 2jmoA17 GLU 6 HB2 -0.06 0.00 0.06 -0.04 2.09 2.05 2jmoA17 GLU 6 HB3 0.01 0.03 0.15 -0.04 1.99 2.13 2jmoA17 GLU 6 HG2 0.01 -0.07 -0.30 -0.04 2.34 1.95 2jmoA17 GLU 6 HG3 -0.00 0.02 -0.04 -0.04 2.34 2.28 2jmoA17 GLN 7 H -0.02 0.00 -0.33 -0.55 8.47 7.58 2jmoA17 GLN 7 HA -0.18 0.07 0.51 -0.75 4.36 4.01 2jmoA17 GLN 7 HB2 -0.03 -0.07 0.10 -0.04 2.15 2.11 2jmoA17 GLN 7 HB3 -0.01 0.03 0.07 -0.04 2.02 2.07 2jmoA17 GLN 7 HG2 -0.06 -0.01 0.01 -0.04 2.40 2.30 2jmoA17 GLN 7 HG3 -0.02 0.00 -0.01 -0.04 2.39 2.32 2jmoA17 GLN 7 HE21 -0.08 -0.02 0.00 -0.04 6.97 6.82 2jmoA17 GLN 7 HE22 -0.07 0.04 0.00 -0.04 7.69 7.61 2jmoA17 TYR 8 H -0.39 0.29 0.27 -0.55 8.29 7.91 2jmoA17 TYR 8 HA 0.02 0.09 0.59 -0.75 4.56 4.50 2jmoA17 TYR 8 HB2 0.01 -0.04 0.05 -0.04 3.06 3.04 2jmoA17 TYR 8 HB3 0.00 0.07 -0.28 -0.04 2.98 2.73 2jmoA17 TYR 8 HD2 -0.01 0.05 -0.59 -0.04 7.15 6.56 2jmoA17 TYR 8 HE2 -0.05 -0.06 -0.05 -0.04 6.85 6.65 2jmoA17 ASN 9 H 0.22 0.12 0.11 -0.55 8.53 8.44 2jmoA17 ASN 9 HA 0.17 0.01 0.44 -0.75 4.76 4.63 2jmoA17 ASN 9 HB2 0.31 0.03 -0.01 -0.04 2.88 3.17 2jmoA17 ASN 9 HB3 0.15 0.00 0.11 -0.04 2.79 3.01 2jmoA17 ASN 9 HD21 0.31 0.02 -0.04 -0.04 7.03 7.28 2jmoA17 ASN 9 HD22 0.10 0.01 0.04 -0.04 7.74 7.84 2jmoA17 ARG 10 H 0.17 0.18 0.30 -0.55 8.46 8.55 2jmoA17 ARG 10 HA -0.13 0.16 0.87 -0.75 4.34 4.48 2jmoA17 ARG 10 HB2 0.02 -0.01 0.05 -0.04 1.90 1.92 2jmoA17 ARG 10 HB3 0.10 0.08 -0.12 -0.04 1.80 1.83 2jmoA17 ARG 10 HG2 -0.08 0.09 0.09 -0.04 1.67 1.73 2jmoA17 ARG 10 HG3 0.03 -0.05 0.07 -0.04 1.67 1.69 2jmoA17 ARG 10 HD2 -0.03 0.01 -0.05 -0.04 3.22 3.12 2jmoA17 ARG 10 HD3 -0.09 -0.01 -0.01 -0.04 3.22 3.08 2jmoA17 TYR 11 H -0.44 0.28 0.15 -0.55 8.29 7.73 2jmoA17 TYR 11 HA 0.03 0.12 0.59 -0.75 4.56 4.54 2jmoA17 TYR 11 HB2 0.03 0.03 0.05 -0.04 3.06 3.13 2jmoA17 TYR 11 HB3 0.03 0.07 0.04 -0.04 2.98 3.08 2jmoA17 TYR 11 HD2 0.04 0.10 -0.45 -0.04 7.15 6.80 2jmoA17 TYR 11 HE2 0.03 0.00 -0.16 -0.04 6.85 6.68 2jmoA17 GLN 12 H 0.17 0.11 0.13 -0.55 8.47 8.34 2jmoA17 GLN 12 HA 0.06 0.02 0.44 -0.75 4.36 4.13 2jmoA17 GLN 12 HB2 0.09 -0.03 0.20 -0.04 2.15 2.37 2jmoA17 GLN 12 HB3 0.08 0.03 0.01 -0.04 2.02 2.10 2jmoA17 GLN 12 HG2 0.05 0.00 0.04 -0.04 2.40 2.46 2jmoA17 GLN 12 HG3 0.06 0.03 0.05 -0.04 2.39 2.49 2jmoA17 GLN 12 HE21 0.05 0.01 0.05 -0.04 6.97 7.03 2jmoA17 GLN 12 HE22 0.04 0.02 0.02 -0.04 7.69 7.73 2jmoA17 GLN 13 H 0.05 0.21 0.32 -0.55 8.47 8.50 2jmoA17 GLN 13 HA 0.09 0.12 0.67 -0.75 4.36 4.49 2jmoA17 GLN 13 HB2 -0.06 0.07 -0.04 -0.04 2.15 2.09 2jmoA17 GLN 13 HB3 0.00 -0.00 -0.04 -0.04 2.02 1.94 2jmoA17 GLN 13 HG2 0.11 0.16 0.10 -0.04 2.40 2.73 2jmoA17 GLN 13 HG3 -0.12 -0.03 -0.18 -0.04 2.39 2.02 2jmoA17 GLN 13 HE21 0.17 -0.01 -0.03 -0.04 6.97 7.05 2jmoA17 GLN 13 HE22 0.06 -0.00 0.00 -0.04 7.69 7.71 2jmoA17 TYR 14 H 0.15 0.20 0.14 -0.55 8.29 8.23 2jmoA17 TYR 14 HA 0.00 0.16 0.98 -0.75 4.56 4.95 2jmoA17 TYR 14 HB2 0.01 -0.01 -0.02 -0.04 3.06 3.00 2jmoA17 TYR 14 HB3 0.01 0.01 0.09 -0.04 2.98 3.05 2jmoA17 TYR 14 HD2 0.01 0.01 -0.07 -0.04 7.15 7.05 2jmoA17 TYR 14 HE2 0.00 -0.01 -0.05 -0.04 6.85 6.76 2jmoA17 GLY 15 H -0.35 0.19 0.11 -0.55 8.43 7.84 2jmoA17 GLY 15 HA2 -0.10 0.15 0.82 -0.51 4.01 4.37 2jmoA17 GLY 15 HA3 -0.15 0.02 0.32 -0.51 4.01 3.69 2jmoA17 ALA 16 H -0.07 0.31 0.17 -0.55 8.40 8.27 2jmoA17 ALA 16 HA -0.11 0.13 0.79 -0.75 4.34 4.40 2jmoA17 ALA 16 HB3 0.03 0.01 -0.11 -0.04 1.41 1.30 2jmoA17 GLU 17 H -0.03 0.18 0.10 -0.55 8.60 8.31 2jmoA17 GLU 17 HA -0.01 0.18 0.95 -0.75 4.29 4.65 2jmoA17 GLU 17 HB2 -0.02 -0.03 0.08 -0.04 2.09 2.07 2jmoA17 GLU 17 HB3 -0.01 0.05 -0.09 -0.04 1.99 1.91 2jmoA17 GLU 17 HG2 -0.02 -0.01 -0.03 -0.04 2.34 2.25 2jmoA17 GLU 17 HG3 -0.01 0.04 0.03 -0.04 2.34 2.36 2jmoA17 GLU 18 H 0.01 0.18 0.12 -0.55 8.60 8.36 2jmoA17 GLU 18 HA 0.02 0.01 0.40 -0.75 4.29 3.97 2jmoA17 GLU 18 HB2 0.01 0.04 0.00 -0.04 2.09 2.11 2jmoA17 GLU 18 HB3 0.02 0.04 0.10 -0.04 1.99 2.11 2jmoA17 GLU 18 HG2 0.01 -0.11 0.18 -0.04 2.34 2.38 2jmoA17 GLU 18 HG3 0.01 0.14 0.01 -0.04 2.34 2.46 2jmoA17 CYS 19 H 0.01 0.15 0.24 -0.55 8.50 8.35 2jmoA17 CYS 19 HA 0.00 0.10 0.74 -0.75 4.58 4.67 2jmoA17 CYS 19 HB2 0.01 0.05 0.17 -0.04 2.97 3.16 2jmoA17 CYS 19 HB3 0.01 0.01 0.03 -0.04 2.97 2.97 2jmoA17 VAL 20 H 0.00 0.17 0.16 -0.55 8.24 8.03 2jmoA17 VAL 20 HA 0.00 0.02 0.28 -0.75 4.13 3.68 2jmoA17 VAL 20 HB 0.00 -0.01 0.17 -0.04 2.12 2.25 2jmoA17 VAL 20 HG13 0.00 -0.02 0.01 -0.04 0.97 0.93 2jmoA17 VAL 20 HG23 0.01 0.07 -0.16 -0.04 0.95 0.83 2jmoA17 LEU 21 H 0.01 0.01 -1.02 -0.55 8.37 6.83 2jmoA17 LEU 21 HA 0.01 0.09 0.84 -0.75 4.35 4.53 2jmoA17 LEU 21 HB2 0.01 -0.08 -0.12 -0.04 1.64 1.41 2jmoA17 LEU 21 HB3 0.01 0.09 -0.07 -0.04 1.64 1.62 2jmoA17 LEU 21 HG 0.01 -0.02 0.07 -0.04 1.64 1.66 2jmoA17 LEU 21 HD13 0.02 -0.04 0.02 -0.04 0.93 0.88 2jmoA17 LEU 21 HD23 0.02 0.00 -0.02 -0.04 0.89 0.85 2jmoA17 GLN 22 H 0.01 0.11 0.14 -0.55 8.47 8.18 2jmoA17 GLN 22 HA 0.01 0.06 0.39 -0.75 4.36 4.07 2jmoA17 GLN 22 HB2 0.01 0.06 0.11 -0.04 2.15 2.28 2jmoA17 GLN 22 HB3 0.01 -0.19 0.13 -0.04 2.02 1.94 2jmoA17 GLN 22 HG2 0.00 0.02 0.06 -0.04 2.40 2.44 2jmoA17 GLN 22 HG3 0.01 0.00 0.02 -0.04 2.39 2.38 2jmoA17 GLN 22 HE21 0.00 -0.02 0.05 -0.04 6.97 6.96 2jmoA17 GLN 22 HE22 0.00 0.03 0.06 -0.04 7.69 7.74 2jmoA17 MET 23 H 0.02 0.04 0.11 -0.55 8.47 8.10 2jmoA17 MET 23 HA 0.03 0.24 0.66 -0.75 4.52 4.69 2jmoA17 MET 23 HB2 0.03 0.04 0.08 -0.04 2.15 2.27 2jmoA17 MET 23 HB3 0.03 -0.08 -0.02 -0.04 2.03 1.92 2jmoA17 MET 23 HG2 0.04 0.01 0.04 -0.04 2.63 2.68 2jmoA17 MET 23 HG3 0.05 -0.01 -0.10 -0.04 2.56 2.46 2jmoA17 MET 23 HE3 0.07 -0.03 -0.34 -0.04 2.10 1.75 2jmoA17 GLY 24 H 0.02 -0.11 -0.19 -0.55 8.43 7.61 2jmoA17 GLY 24 HA2 0.03 -0.05 0.33 -0.51 4.01 3.80 2jmoA17 GLY 24 HA3 0.02 0.01 0.24 -0.51 4.01 3.77 2jmoA17 GLY 25 H 0.05 -0.04 0.23 -0.55 8.43 8.11 2jmoA17 GLY 25 HA2 0.04 -0.01 0.29 -0.51 4.01 3.81 2jmoA17 GLY 25 HA3 0.03 0.21 0.98 -0.51 4.01 4.72 2jmoA17 VAL 26 H 0.08 0.01 0.26 -0.55 8.24 8.04 2jmoA17 VAL 26 HA 0.07 0.21 0.93 -0.75 4.13 4.58 2jmoA17 VAL 26 HB 0.17 -0.00 0.02 -0.04 2.12 2.26 2jmoA17 VAL 26 HG13 0.34 -0.01 -0.04 -0.04 0.97 1.22 2jmoA17 VAL 26 HG23 0.14 -0.03 0.03 -0.04 0.95 1.05 2jmoA17 LEU 27 H 0.01 0.23 0.17 -0.55 8.37 8.24 2jmoA17 LEU 27 HA 0.01 0.27 0.67 -0.75 4.35 4.55 2jmoA17 LEU 27 HB2 -0.00 0.19 -0.02 -0.04 1.64 1.76 2jmoA17 LEU 27 HB3 0.02 -0.03 -0.11 -0.04 1.64 1.48 2jmoA17 LEU 27 HG 0.01 -0.06 -0.04 -0.04 1.64 1.51 2jmoA17 LEU 27 HD13 -0.01 0.00 -0.25 -0.04 0.93 0.63 2jmoA17 LEU 27 HD23 0.01 0.00 -0.11 -0.04 0.89 0.75 2jmoA17 CYS 28 H -0.04 0.39 -0.33 -0.55 8.50 7.98 2jmoA17 CYS 28 HA -0.15 0.12 0.42 -0.75 4.58 4.22 2jmoA17 CYS 28 HB2 -0.05 0.04 -0.29 -0.04 2.97 2.62 2jmoA17 CYS 28 HB3 -0.04 -0.23 -0.08 -0.04 2.97 2.57 2jmoA17 PRO 29 HA -0.03 0.13 0.38 -0.51 4.44 4.41 2jmoA17 PRO 29 HB2 -0.03 0.00 0.00 -0.04 2.28 2.21 2jmoA17 PRO 29 HB3 -0.03 0.08 0.13 -0.04 2.02 2.15 2jmoA17 PRO 29 HG2 -0.06 -0.04 0.06 -0.04 2.03 1.96 2jmoA17 PRO 29 HG3 -0.06 0.08 0.10 -0.04 2.03 2.11 2jmoA17 PRO 29 HD2 -0.12 -0.04 0.24 -0.04 3.68 3.72 2jmoA17 PRO 29 HD3 -0.11 0.36 0.31 -0.04 3.65 4.18 2jmoA17 ARG 30 H -0.05 -0.01 -0.29 -0.55 8.46 7.56 2jmoA17 ARG 30 HA -0.02 0.13 0.34 -0.75 4.34 4.04 2jmoA17 ARG 30 HB2 -0.03 -0.14 0.03 -0.04 1.90 1.72 2jmoA17 ARG 30 HB3 -0.02 0.02 -0.11 -0.04 1.80 1.65 2jmoA17 ARG 30 HG2 -0.03 0.02 0.00 -0.04 1.67 1.62 2jmoA17 ARG 30 HG3 -0.03 0.08 0.03 -0.04 1.67 1.72 2jmoA17 ARG 30 HD2 -0.05 -0.01 0.02 -0.04 3.22 3.14 2jmoA17 ARG 30 HD3 -0.05 -0.07 0.02 -0.04 3.22 3.07 2jmoA17 PRO 31 HA -0.01 0.13 0.43 -0.51 4.44 4.47 2jmoA17 PRO 31 HB2 -0.01 0.03 0.20 -0.04 2.28 2.46 2jmoA17 PRO 31 HB3 -0.01 0.06 0.15 -0.04 2.02 2.17 2jmoA17 PRO 31 HG2 -0.01 0.01 0.15 -0.04 2.03 2.14 2jmoA17 PRO 31 HG3 -0.01 0.05 0.12 -0.04 2.03 2.14 2jmoA17 PRO 31 HD2 -0.02 0.03 0.17 -0.04 3.68 3.82 2jmoA17 PRO 31 HD3 -0.02 0.19 0.20 -0.04 3.65 3.98 2jmoA17 GLY 32 H -0.01 0.42 0.17 -0.55 8.43 8.46 2jmoA17 GLY 32 HA2 -0.00 0.02 0.30 -0.51 4.01 3.81 2jmoA17 GLY 32 HA3 -0.00 0.18 0.71 -0.51 4.01 4.38 2jmoA17 CYS 33 H -0.01 0.11 -0.27 -0.55 8.50 7.78 2jmoA17 CYS 33 HA -0.00 0.15 0.40 -0.75 4.58 4.37 2jmoA17 CYS 33 HB2 -0.01 0.07 0.03 -0.04 2.97 3.01 2jmoA17 CYS 33 HB3 -0.02 -0.07 0.07 -0.04 2.97 2.91 2jmoA17 GLY 34 H -0.02 0.24 -0.03 -0.55 8.43 8.07 2jmoA17 GLY 34 HA2 -0.01 0.36 0.39 -0.51 4.01 4.23 2jmoA17 GLY 34 HA3 -0.00 0.13 0.43 -0.51 4.01 4.05 2jmoA17 ALA 35 H 0.00 0.56 -0.75 -0.55 8.40 7.66 2jmoA17 ALA 35 HA 0.02 0.08 0.27 -0.75 4.34 3.95 2jmoA17 ALA 35 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 2jmoA17 GLY 36 H 0.01 0.03 -0.55 -0.55 8.43 7.38 2jmoA17 GLY 36 HA2 0.03 0.20 0.54 -0.51 4.01 4.27 2jmoA17 GLY 36 HA3 0.02 -0.04 0.34 -0.51 4.01 3.82 2jmoA17 LEU 37 H 0.06 0.76 0.37 -0.55 8.37 9.02 2jmoA17 LEU 37 HA 0.03 0.14 0.89 -0.75 4.35 4.66 2jmoA17 LEU 37 HB2 0.05 0.00 -0.06 -0.04 1.64 1.59 2jmoA17 LEU 37 HB3 0.04 -0.05 -0.10 -0.04 1.64 1.49 2jmoA17 LEU 37 HG 0.07 0.12 -0.11 -0.04 1.64 1.68 2jmoA17 LEU 37 HD13 0.15 -0.02 -0.15 -0.04 0.93 0.86 2jmoA17 LEU 37 HD23 0.06 0.03 -0.17 -0.04 0.89 0.77 2jmoA17 LEU 38 H 0.03 0.11 0.11 -0.55 8.37 8.07 2jmoA17 LEU 38 HA 0.04 0.12 0.80 -0.75 4.35 4.55 2jmoA17 LEU 38 HB2 0.02 -0.01 0.09 -0.04 1.64 1.70 2jmoA17 LEU 38 HB3 0.02 -0.02 0.09 -0.04 1.64 1.69 2jmoA17 LEU 38 HG 0.01 -0.02 -0.02 -0.04 1.64 1.57 2jmoA17 LEU 38 HD13 0.01 -0.02 -0.12 -0.04 0.93 0.77 2jmoA17 LEU 38 HD23 0.02 -0.02 -0.06 -0.04 0.89 0.80 2jmoA17 PRO 39 HA -0.02 0.03 0.41 -0.51 4.44 4.35 2jmoA17 PRO 39 HB2 -0.07 0.04 -0.05 -0.04 2.28 2.16 2jmoA17 PRO 39 HB3 -0.07 0.01 0.04 -0.04 2.02 1.96 2jmoA17 PRO 39 HG2 0.01 0.01 0.05 -0.04 2.03 2.06 2jmoA17 PRO 39 HG3 0.06 0.04 0.06 -0.04 2.03 2.16 2jmoA17 PRO 39 HD2 0.04 -0.05 0.34 -0.04 3.68 3.97 2jmoA17 PRO 39 HD3 0.08 0.44 0.34 -0.04 3.65 4.48 2jmoA17 GLU 40 H -0.05 0.07 0.16 -0.55 8.60 8.23 2jmoA17 GLU 40 HA -0.02 0.14 0.36 -0.75 4.29 4.02 2jmoA17 GLU 40 HB2 -0.04 0.05 0.18 -0.04 2.09 2.23 2jmoA17 GLU 40 HB3 -0.03 -0.13 0.10 -0.04 1.99 1.89 2jmoA17 GLU 40 HG2 -0.02 0.03 0.12 -0.04 2.34 2.43 2jmoA17 GLU 40 HG3 -0.02 0.02 0.12 -0.04 2.34 2.42 2jmoA17 PRO 41 HA -0.01 0.11 0.40 -0.51 4.44 4.43 2jmoA17 PRO 41 HB2 -0.01 0.01 0.10 -0.04 2.28 2.34 2jmoA17 PRO 41 HB3 -0.00 0.05 0.13 -0.04 2.02 2.16 2jmoA17 PRO 41 HG2 -0.01 0.02 0.01 -0.04 2.03 2.01 2jmoA17 PRO 41 HG3 -0.01 0.07 0.08 -0.04 2.03 2.12 2jmoA17 PRO 41 HD2 -0.02 0.08 0.22 -0.04 3.68 3.93 2jmoA17 PRO 41 HD3 -0.01 0.18 0.19 -0.04 3.65 3.97 2jmoA17 ASP 42 H -0.02 0.09 -0.84 -0.55 8.40 7.08 2jmoA17 ASP 42 HA -0.02 0.16 0.84 -0.75 4.63 4.86 2jmoA17 ASP 42 HB2 -0.02 0.02 0.07 -0.04 2.71 2.75 2jmoA17 ASP 42 HB3 -0.01 -0.05 0.04 -0.04 2.70 2.64 2jmoA17 GLN 43 H -0.02 0.24 0.06 -0.55 8.47 8.20 2jmoA17 GLN 43 HA -0.07 0.11 0.35 -0.75 4.36 4.00 2jmoA17 GLN 43 HB2 -0.08 -0.04 0.19 -0.04 2.15 2.17 2jmoA17 GLN 43 HB3 -0.04 -0.10 0.16 -0.04 2.02 2.00 2jmoA17 GLN 43 HG2 -0.02 0.02 0.06 -0.04 2.40 2.42 2jmoA17 GLN 43 HG3 -0.02 0.00 0.07 -0.04 2.39 2.39 2jmoA17 GLN 43 HE21 -0.02 0.12 -0.81 -0.04 6.97 6.21 2jmoA17 GLN 43 HE22 -0.12 0.04 -0.21 -0.04 7.69 7.36 2jmoA17 ARG 44 H -0.01 -0.04 -0.82 -0.55 8.46 7.04 2jmoA17 ARG 44 HA 0.06 0.01 0.26 -0.75 4.34 3.92 2jmoA17 ARG 44 HB2 -0.01 0.05 -0.02 -0.04 1.90 1.88 2jmoA17 ARG 44 HB3 0.01 0.05 -0.02 -0.04 1.80 1.81 2jmoA17 ARG 44 HG2 -0.00 -0.16 -0.01 -0.04 1.67 1.46 2jmoA17 ARG 44 HG3 -0.00 0.05 -0.01 -0.04 1.67 1.67 2jmoA17 ARG 44 HD2 0.02 0.02 0.01 -0.04 3.22 3.24 2jmoA17 ARG 44 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.17 2jmoA17 LYS 45 H -0.02 0.21 -0.49 -0.55 8.42 7.57 2jmoA17 LYS 45 HA -0.08 0.09 0.62 -0.75 4.32 4.20 2jmoA17 LYS 45 HB2 -0.07 -0.01 -0.31 -0.04 1.87 1.44 2jmoA17 LYS 45 HB3 -0.08 -0.02 0.09 -0.04 1.79 1.73 2jmoA17 LYS 45 HG2 -0.13 -0.01 -0.03 -0.04 1.46 1.25 2jmoA17 LYS 45 HG3 -0.20 -0.05 -0.05 -0.04 1.46 1.12 2jmoA17 LYS 45 HD2 -0.34 0.22 0.23 -0.04 1.69 1.76 2jmoA17 LYS 45 HD3 -0.18 -0.02 0.01 -0.04 1.68 1.44 2jmoA17 LYS 45 HE2 -0.28 0.00 0.01 -0.04 2.99 2.68 2jmoA17 LYS 45 HE3 -0.32 -0.05 0.00 -0.04 2.99 2.58 2jmoA17 VAL 46 H -0.13 0.29 0.14 -0.55 8.24 7.99 2jmoA17 VAL 46 HA -0.17 0.17 1.02 -0.75 4.13 4.40 2jmoA17 VAL 46 HB -0.53 0.31 0.24 -0.04 2.12 2.09 2jmoA17 VAL 46 HG13 -1.12 -0.02 -0.26 -0.04 0.97 -0.47 2jmoA17 VAL 46 HG23 -0.20 -0.03 -0.06 -0.04 0.95 0.61 2jmoA17 THR 47 H -0.08 0.27 0.12 -0.55 8.28 8.04 2jmoA17 THR 47 HA 0.05 0.05 0.85 -0.75 4.39 4.59 2jmoA17 THR 47 HB -0.01 0.15 0.15 -0.04 4.32 4.57 2jmoA17 THR 47 HG23 0.03 0.05 -0.05 -0.04 1.22 1.21 2jmoA17 CYS 48 H 0.31 0.19 0.06 -0.55 8.50 8.51 2jmoA17 CYS 48 HA 0.34 0.19 0.31 -0.75 4.58 4.66 2jmoA17 CYS 48 HB2 0.01 0.10 0.02 -0.04 2.97 3.07 2jmoA17 CYS 48 HB3 0.15 -0.01 0.10 -0.04 2.97 3.16 2jmoA17 GLU 49 H 0.09 -0.09 -0.45 -0.55 8.60 7.60 2jmoA17 GLU 49 HA 0.04 0.15 0.44 -0.75 4.29 4.17 2jmoA17 GLU 49 HB2 0.04 -0.23 0.04 -0.04 2.09 1.90 2jmoA17 GLU 49 HB3 0.03 -0.04 0.01 -0.04 1.99 1.95 2jmoA17 GLU 49 HG2 0.01 -0.01 -0.12 -0.04 2.34 2.18 2jmoA17 GLU 49 HG3 0.02 0.17 -0.36 -0.04 2.34 2.13 2jmoA17 GLY 50 H 0.03 0.35 0.05 -0.55 8.43 8.31 2jmoA17 GLY 50 HA2 0.01 0.06 0.49 -0.51 4.01 4.06 2jmoA17 GLY 50 HA3 0.02 0.03 0.28 -0.51 4.01 3.83 2jmoA17 GLY 51 H 0.02 0.08 0.11 -0.55 8.43 8.09 2jmoA17 GLY 51 HA2 0.01 0.18 0.76 -0.51 4.01 4.45 2jmoA17 GLY 51 HA3 0.01 0.01 0.41 -0.51 4.01 3.93 2jmoA17 ASN 52 H 0.01 0.10 0.18 -0.55 8.53 8.27 2jmoA17 ASN 52 HA 0.01 0.15 0.58 -0.75 4.76 4.75 2jmoA17 ASN 52 HB2 0.01 -0.01 0.15 -0.04 2.88 2.99 2jmoA17 ASN 52 HB3 0.01 0.03 0.03 -0.04 2.79 2.82 2jmoA17 ASN 52 HD21 0.01 -0.03 0.07 -0.04 7.03 7.03 2jmoA17 ASN 52 HD22 0.00 0.02 0.00 -0.04 7.74 7.73 2jmoA17 GLY 53 H 0.01 0.15 0.09 -0.55 8.43 8.13 2jmoA17 GLY 53 HA2 0.01 0.01 0.38 -0.51 4.01 3.90 2jmoA17 GLY 53 HA3 0.01 0.12 0.47 -0.51 4.01 4.10 2jmoA17 LEU 54 H 0.01 0.48 -0.91 -0.55 8.37 7.40 2jmoA17 LEU 54 HA 0.01 0.08 0.70 -0.75 4.35 4.38 2jmoA17 LEU 54 HB2 0.02 -0.09 0.03 -0.04 1.64 1.56 2jmoA17 LEU 54 HB3 0.02 -0.06 0.06 -0.04 1.64 1.61 2jmoA17 LEU 54 HG 0.01 0.17 0.07 -0.04 1.64 1.85 2jmoA17 LEU 54 HD13 0.02 -0.04 -0.01 -0.04 0.93 0.86 2jmoA17 LEU 54 HD23 0.01 -0.06 0.11 -0.04 0.89 0.91 2jmoA17 GLY 55 H 0.02 0.14 -0.02 -0.55 8.43 8.02 2jmoA17 GLY 55 HA2 0.03 -0.16 0.26 -0.51 4.01 3.64 2jmoA17 GLY 55 HA3 0.02 0.18 0.35 -0.51 4.01 4.05 2jmoA17 CYS 56 H 0.05 -0.04 -0.00 -0.55 8.50 7.96 2jmoA17 CYS 56 HA 0.03 0.29 0.84 -0.75 4.58 4.99 2jmoA17 CYS 56 HB2 0.07 -0.08 0.13 -0.04 2.97 3.05 2jmoA17 CYS 56 HB3 0.07 0.05 0.04 -0.04 2.97 3.09 2jmoA17 GLY 57 H 0.08 -0.08 0.06 -0.55 8.43 7.95 2jmoA17 GLY 57 HA2 0.04 0.03 0.29 -0.51 4.01 3.86 2jmoA17 GLY 57 HA3 0.06 0.32 0.85 -0.51 4.01 4.73 2jmoA17 PHE 58 H 0.20 0.05 -0.18 -0.55 8.34 7.85 2jmoA17 PHE 58 HA 0.01 0.20 0.96 -0.75 4.62 5.04 2jmoA17 PHE 58 HB2 0.02 0.04 -0.03 -0.04 3.15 3.14 2jmoA17 PHE 58 HB3 0.04 -0.05 0.11 -0.04 3.06 3.11 2jmoA17 PHE 58 HD2 0.06 -0.05 -0.13 -0.04 7.28 7.12 2jmoA17 PHE 58 HE2 0.08 -0.19 0.08 -0.04 7.38 7.31 2jmoA17 PHE 58 HZ 0.08 0.10 0.01 -0.04 7.32 7.47 2jmoA17 ALA 59 H -0.38 0.18 0.16 -0.55 8.40 7.81 2jmoA17 ALA 59 HA 0.14 -0.01 0.68 -0.75 4.34 4.39 2jmoA17 ALA 59 HB3 -0.24 -0.03 -0.03 -0.04 1.41 1.07 2jmoA17 PHE 60 H -0.11 0.57 0.36 -0.55 8.34 8.61 2jmoA17 PHE 60 HA 0.22 -0.00 0.89 -0.75 4.62 4.97 2jmoA17 PHE 60 HB2 0.11 0.15 -0.19 -0.04 3.15 3.17 2jmoA17 PHE 60 HB3 0.18 0.03 -0.22 -0.04 3.06 3.01 2jmoA17 PHE 60 HD2 0.07 0.00 -0.22 -0.04 7.28 7.10 2jmoA17 PHE 60 HE2 0.04 -0.04 -0.25 -0.04 7.38 7.08 2jmoA17 PHE 60 HZ 0.03 0.11 -0.21 -0.04 7.32 7.21 2jmoA17 CYS 61 H 0.19 0.87 0.13 -0.55 8.50 9.14 2jmoA17 CYS 61 HA -0.11 0.22 0.88 -0.75 4.58 4.82 2jmoA17 CYS 61 HB2 -0.49 0.01 0.01 -0.04 2.97 2.46 2jmoA17 CYS 61 HB3 -0.03 0.07 0.08 -0.04 2.97 3.05 2jmoA17 ARG 62 H -0.13 0.24 0.18 -0.55 8.46 8.21 2jmoA17 ARG 62 HA 0.07 0.19 0.39 -0.75 4.34 4.24 2jmoA17 ARG 62 HB2 -0.13 0.06 0.01 -0.04 1.90 1.80 2jmoA17 ARG 62 HB3 -0.07 -0.08 0.02 -0.04 1.80 1.63 2jmoA17 ARG 62 HG2 0.02 -0.02 -0.30 -0.04 1.67 1.33 2jmoA17 ARG 62 HG3 0.02 0.05 -0.09 -0.04 1.67 1.61 2jmoA17 ARG 62 HD2 -0.03 0.21 -0.19 -0.04 3.22 3.17 2jmoA17 ARG 62 HD3 -0.02 -0.11 -0.19 -0.04 3.22 2.86 2jmoA17 GLU 63 H -0.01 -0.01 -0.14 -0.55 8.60 7.89 2jmoA17 GLU 63 HA 0.02 0.11 0.39 -0.75 4.29 4.05 2jmoA17 GLU 63 HB2 0.01 -0.12 0.10 -0.04 2.09 2.04 2jmoA17 GLU 63 HB3 0.03 0.06 -0.07 -0.04 1.99 1.97 2jmoA17 GLU 63 HG2 -0.00 -0.04 0.04 -0.04 2.34 2.30 2jmoA17 GLU 63 HG3 0.00 -0.01 0.03 -0.04 2.34 2.32 2jmoA17 CYS 64 H 0.07 0.00 -0.29 -0.55 8.50 7.73 2jmoA17 CYS 64 HA 0.05 0.31 0.86 -0.75 4.58 5.04 2jmoA17 CYS 64 HB2 0.06 0.09 0.11 -0.04 2.97 3.19 2jmoA17 CYS 64 HB3 0.05 -0.02 -0.03 -0.04 2.97 2.93 2jmoA17 LYS 65 H 0.10 -0.10 -0.46 -0.55 8.42 7.41 2jmoA17 LYS 65 HA 0.30 -0.04 0.29 -0.75 4.32 4.11 2jmoA17 LYS 65 HB2 0.10 -0.04 0.20 -0.04 1.87 2.09 2jmoA17 LYS 65 HB3 0.13 0.03 0.01 -0.04 1.79 1.93 2jmoA17 LYS 65 HG2 0.07 -0.14 -0.89 -0.04 1.46 0.46 2jmoA17 LYS 65 HG3 0.06 0.19 -0.25 -0.04 1.46 1.42 2jmoA17 LYS 65 HD2 0.06 0.04 -0.06 -0.04 1.69 1.68 2jmoA17 LYS 65 HD3 0.04 -0.00 -0.10 -0.04 1.68 1.58 2jmoA17 LYS 65 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 2jmoA17 LYS 65 HE3 0.03 -0.00 -0.02 -0.04 2.99 2.97 2jmoA17 GLU 66 H 0.16 -0.05 -0.49 -0.55 8.60 7.67 2jmoA17 GLU 66 HA 0.10 0.24 0.90 -0.75 4.29 4.77 2jmoA17 GLU 66 HB2 0.11 -0.04 -0.06 -0.04 2.09 2.06 2jmoA17 GLU 66 HB3 0.12 0.02 0.03 -0.04 1.99 2.12 2jmoA17 GLU 66 HG2 0.06 0.19 -0.06 -0.04 2.34 2.48 2jmoA17 GLU 66 HG3 0.05 -0.03 0.03 -0.04 2.34 2.36 2jmoA17 ALA 67 H 0.10 0.17 0.11 -0.55 8.40 8.23 2jmoA17 ALA 67 HA 0.33 0.05 0.40 -0.75 4.34 4.35 2jmoA17 ALA 67 HB3 0.07 0.03 0.04 -0.04 1.41 1.51 2jmoA17 TYR 68 H 0.57 0.29 0.25 -0.55 8.29 8.85 2jmoA17 TYR 68 HA -0.19 -0.11 0.35 -0.75 4.56 3.86 2jmoA17 TYR 68 HB2 -0.09 0.18 0.00 -0.04 3.06 3.11 2jmoA17 TYR 68 HB3 -0.07 0.05 0.11 -0.04 2.98 3.04 2jmoA17 TYR 68 HD2 -0.13 0.03 -0.27 -0.04 7.15 6.73 2jmoA17 TYR 68 HE2 -0.11 0.13 -0.08 -0.04 6.85 6.74 2jmoA17 HIS 69 H -0.86 0.07 0.23 -0.55 8.41 7.30 2jmoA17 HIS 69 HA 0.08 0.16 0.38 -0.75 4.63 4.49 2jmoA17 HIS 69 HB2 -0.02 0.02 -0.08 -0.04 3.26 3.14 2jmoA17 HIS 69 HB3 0.00 0.10 0.05 -0.04 3.20 3.31 2jmoA17 HIS 69 HD2 -0.03 0.15 -0.03 -0.04 6.97 7.01 2jmoA17 HIS 69 HE1 -0.17 -0.06 -0.16 -0.04 7.75 7.32 2jmoA17 GLU 70 H -0.49 -0.07 -0.30 -0.55 8.60 7.19 2jmoA17 GLU 70 HA 0.21 -0.00 0.20 -0.75 4.29 3.94 2jmoA17 GLU 70 HB2 0.18 0.18 -0.52 -0.04 2.09 1.89 2jmoA17 GLU 70 HB3 0.12 0.01 0.29 -0.04 1.99 2.38 2jmoA17 GLU 70 HG2 0.12 -0.01 0.02 -0.04 2.34 2.42 2jmoA17 GLU 70 HG3 0.39 -0.06 -0.03 -0.04 2.34 2.60 2jmoA17 GLY 71 H 0.15 -0.10 -0.22 -0.55 8.43 7.72 2jmoA17 GLY 71 HA2 0.05 0.12 0.46 -0.51 4.01 4.13 2jmoA17 GLY 71 HA3 0.07 0.14 0.22 -0.51 4.01 3.92 2jmoA17 GLU 72 H 0.04 0.27 -0.06 -0.55 8.60 8.31 2jmoA17 GLU 72 HA 0.06 -0.02 0.38 -0.75 4.29 3.95 2jmoA17 GLU 72 HB2 -0.05 0.10 -0.44 -0.04 2.09 1.66 2jmoA17 GLU 72 HB3 -0.08 -0.33 -0.06 -0.04 1.99 1.48 2jmoA17 GLU 72 HG2 -0.00 0.24 0.32 -0.04 2.34 2.86 2jmoA17 GLU 72 HG3 -0.03 0.04 0.05 -0.04 2.34 2.36 2jmoA17 CYS 73 H -0.06 0.12 0.08 -0.55 8.50 8.10 2jmoA17 CYS 73 HA -0.45 0.07 0.32 -0.75 4.58 3.76 2jmoA17 CYS 73 HB2 -0.05 -0.07 0.10 -0.04 2.97 2.92 2jmoA17 CYS 73 HB3 -0.04 0.13 -0.00 -0.04 2.97 3.01 2jmoA17 SER 74 H -0.09 -0.07 -0.13 -0.55 8.46 7.62 2jmoA17 SER 74 HA -0.07 0.24 0.68 -0.75 4.49 4.59 2jmoA17 SER 74 HB2 -0.02 0.06 -0.03 -0.04 3.95 3.93 2jmoA17 SER 74 HB3 -0.03 0.02 0.02 -0.04 3.93 3.90 2jmoA17 ALA 75 H -0.07 -0.13 -0.10 -0.55 8.40 7.55 2jmoA17 ALA 75 HA -0.07 -0.02 0.23 -0.75 4.34 3.73 2jmoA17 ALA 75 HB3 -0.09 0.07 -0.08 -0.04 1.41 1.27 2jmoA17 VAL 76 H -0.03 -0.12 -0.12 -0.55 8.24 7.43 2jmoA17 VAL 76 HA 0.07 0.11 0.25 -0.75 4.13 3.81 2jmoA17 VAL 76 HB 0.01 -0.08 0.06 -0.04 2.12 2.06 2jmoA17 VAL 76 HG13 0.01 0.05 -0.17 -0.04 0.97 0.83 2jmoA17 VAL 76 HG23 0.06 0.04 0.09 -0.04 0.95 1.10 2jmoA17 PHE 77 H 0.21 0.07 0.14 -0.55 8.34 8.20 2jmoA17 PHE 77 HA -0.01 0.24 0.82 -0.75 4.62 4.92 2jmoA17 PHE 77 HB2 -0.01 -0.04 0.08 -0.04 3.15 3.15 2jmoA17 PHE 77 HB3 -0.00 0.01 -0.05 -0.04 3.06 2.98 2jmoA17 PHE 77 HD2 -0.01 -0.01 -0.03 -0.04 7.28 7.20 2jmoA17 PHE 77 HE2 -0.00 0.01 -0.00 -0.04 7.38 7.34 2jmoA17 PHE 77 HZ -0.00 -0.01 -0.00 -0.04 7.32 7.27 2jmoA17 GLU 78 H 0.11 0.24 0.14 -0.55 8.60 8.55 2jmoA17 GLU 78 HA 0.06 0.14 0.81 -0.75 4.29 4.55 2jmoA17 GLU 78 HB2 -0.01 -0.00 -0.11 -0.04 2.09 1.93 2jmoA17 GLU 78 HB3 0.01 0.04 -0.18 -0.04 1.99 1.83 2jmoA17 GLU 78 HG2 0.02 0.08 0.04 -0.04 2.34 2.44 2jmoA17 GLU 78 HG3 -0.01 -0.01 -0.14 -0.04 2.34 2.15 2jmoA17 ALA 79 H 0.04 0.15 0.10 -0.55 8.40 8.14 2jmoA17 ALA 79 HA 0.06 0.09 0.60 -0.75 4.34 4.33 2jmoA17 ALA 79 HB3 0.03 0.02 0.08 -0.04 1.41 1.50 2jmoA17 SER 80 H 0.04 0.21 0.13 -0.55 8.46 8.29 2jmoA17 SER 80 HA 0.02 0.23 0.62 -0.75 4.49 4.60 2jmoA17 SER 80 HB2 0.02 0.04 -0.04 -0.04 3.95 3.93 2jmoA17 SER 80 HB3 0.03 0.01 0.10 -0.04 3.93 4.03