============================================================================= 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 -25.849 18.127 -63.787 -99.200 -91.000 TYR 8 0.840 -33.749 37.587 -60.033 -99.200 -91.000 TYR 11 0.840 -31.513 38.569 -49.424 -99.200 -91.000 TYR 14 0.840 -35.603 32.825 -39.306 -99.200 -91.000 PHE 58 1.000 -37.090 60.639 -14.353 -99.200 -91.000 PHE 60 1.000 -33.225 59.425 -21.931 -99.200 -91.000 TYR 68 0.840 -32.539 54.398 -14.445 -99.200 -91.000 HIS 69 0.900 -36.950 50.278 -16.430 -99.200 -91.000 PHE 77 1.000 -48.321 43.451 -16.521 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmoA6 GLY 1 HA2 0.04 -0.04 0.18 -0.51 4.01 3.68 2jmoA6 GLY 1 HA3 0.07 -0.07 0.15 -0.51 4.01 3.65 2jmoA6 HIS 2 H 0.15 0.14 0.06 -0.55 8.41 8.22 2jmoA6 HIS 2 HA 0.00 0.03 0.65 -0.75 4.63 4.56 2jmoA6 HIS 2 HB2 0.00 0.02 0.14 -0.04 3.26 3.38 2jmoA6 HIS 2 HB3 0.00 -0.02 -0.02 -0.04 3.20 3.11 2jmoA6 HIS 2 HD2 0.00 -0.03 0.01 -0.04 6.97 6.91 2jmoA6 HIS 2 HE1 0.00 0.00 -0.02 -0.04 7.75 7.69 2jmoA6 MET 3 H -0.11 0.10 0.16 -0.55 8.47 8.08 2jmoA6 MET 3 HA -0.00 0.08 0.27 -0.75 4.52 4.11 2jmoA6 MET 3 HB2 -0.06 0.00 0.16 -0.04 2.15 2.22 2jmoA6 MET 3 HB3 -0.02 -0.07 0.07 -0.04 2.03 1.96 2jmoA6 MET 3 HG2 -0.02 -0.03 -0.01 -0.04 2.63 2.53 2jmoA6 MET 3 HG3 -0.01 0.03 -0.04 -0.04 2.56 2.49 2jmoA6 MET 3 HE3 -0.01 -0.01 -0.00 -0.04 2.10 2.04 2jmoA6 GLY 4 H 0.04 -0.06 -0.23 -0.55 8.43 7.64 2jmoA6 GLY 4 HA2 0.03 -0.06 0.34 -0.51 4.01 3.81 2jmoA6 GLY 4 HA3 0.06 -0.04 0.25 -0.51 4.01 3.76 2jmoA6 GLU 5 H 0.02 0.08 0.23 -0.55 8.60 8.38 2jmoA6 GLU 5 HA 0.02 0.16 0.89 -0.75 4.29 4.61 2jmoA6 GLU 5 HB2 0.02 0.22 0.00 -0.04 2.09 2.29 2jmoA6 GLU 5 HB3 0.01 0.04 0.02 -0.04 1.99 2.02 2jmoA6 GLU 5 HG2 0.02 -0.18 0.20 -0.04 2.34 2.34 2jmoA6 GLU 5 HG3 0.01 0.04 0.05 -0.04 2.34 2.41 2jmoA6 GLU 6 H 0.02 0.12 0.14 -0.55 8.60 8.33 2jmoA6 GLU 6 HA 0.03 0.02 0.47 -0.75 4.29 4.05 2jmoA6 GLU 6 HB2 0.02 0.02 0.14 -0.04 2.09 2.23 2jmoA6 GLU 6 HB3 0.05 0.04 -0.08 -0.04 1.99 1.96 2jmoA6 GLU 6 HG2 -0.00 -0.04 0.03 -0.04 2.34 2.28 2jmoA6 GLU 6 HG3 0.00 -0.00 0.08 -0.04 2.34 2.38 2jmoA6 GLN 7 H 0.06 0.04 0.20 -0.55 8.47 8.22 2jmoA6 GLN 7 HA 0.05 0.14 0.50 -0.75 4.36 4.28 2jmoA6 GLN 7 HB2 0.14 -0.09 0.16 -0.04 2.15 2.32 2jmoA6 GLN 7 HB3 0.08 0.01 0.03 -0.04 2.02 2.10 2jmoA6 GLN 7 HG2 0.04 0.02 0.05 -0.04 2.40 2.47 2jmoA6 GLN 7 HG3 0.04 0.04 0.08 -0.04 2.39 2.51 2jmoA6 GLN 7 HE21 0.04 0.01 0.02 -0.04 6.97 7.00 2jmoA6 GLN 7 HE22 0.04 -0.01 0.02 -0.04 7.69 7.70 2jmoA6 TYR 8 H 0.27 -0.07 -0.01 -0.55 8.29 7.92 2jmoA6 TYR 8 HA -0.01 0.05 0.32 -0.75 4.56 4.18 2jmoA6 TYR 8 HB2 0.00 -0.06 0.03 -0.04 3.06 2.99 2jmoA6 TYR 8 HB3 -0.00 0.06 -0.09 -0.04 2.98 2.91 2jmoA6 TYR 8 HD2 0.01 -0.02 -0.00 -0.04 7.15 7.09 2jmoA6 TYR 8 HE2 0.01 0.01 0.00 -0.04 6.85 6.83 2jmoA6 ASN 9 H -0.06 0.12 0.12 -0.55 8.53 8.16 2jmoA6 ASN 9 HA -0.04 0.19 0.96 -0.75 4.76 5.12 2jmoA6 ASN 9 HB2 -0.22 0.08 0.03 -0.04 2.88 2.73 2jmoA6 ASN 9 HB3 -0.11 0.07 0.02 -0.04 2.79 2.73 2jmoA6 ASN 9 HD21 -0.12 0.08 0.00 -0.04 7.03 6.95 2jmoA6 ASN 9 HD22 -0.15 -0.03 0.04 -0.04 7.74 7.56 2jmoA6 ARG 10 H -0.04 0.15 0.08 -0.55 8.46 8.10 2jmoA6 ARG 10 HA 0.04 0.07 0.39 -0.75 4.34 4.09 2jmoA6 ARG 10 HB2 0.01 0.02 0.08 -0.04 1.90 1.97 2jmoA6 ARG 10 HB3 -0.00 0.00 -0.08 -0.04 1.80 1.68 2jmoA6 ARG 10 HG2 0.04 0.05 -0.03 -0.04 1.67 1.69 2jmoA6 ARG 10 HG3 0.06 -0.01 0.08 -0.04 1.67 1.75 2jmoA6 ARG 10 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 2jmoA6 ARG 10 HD3 0.03 0.02 -0.01 -0.04 3.22 3.22 2jmoA6 TYR 11 H 0.12 0.24 0.13 -0.55 8.29 8.22 2jmoA6 TYR 11 HA 0.03 0.12 0.77 -0.75 4.56 4.72 2jmoA6 TYR 11 HB2 0.03 0.04 -0.05 -0.04 3.06 3.05 2jmoA6 TYR 11 HB3 0.03 -0.10 -0.06 -0.04 2.98 2.82 2jmoA6 TYR 11 HD2 0.02 -0.08 0.03 -0.04 7.15 7.08 2jmoA6 TYR 11 HE2 -0.00 -0.02 0.01 -0.04 6.85 6.80 2jmoA6 GLN 12 H 0.27 0.17 0.11 -0.55 8.47 8.47 2jmoA6 GLN 12 HA 0.13 0.11 0.34 -0.75 4.36 4.19 2jmoA6 GLN 12 HB2 0.16 -0.04 0.16 -0.04 2.15 2.39 2jmoA6 GLN 12 HB3 0.23 -0.04 -0.02 -0.04 2.02 2.16 2jmoA6 GLN 12 HG2 0.09 0.01 0.03 -0.04 2.40 2.49 2jmoA6 GLN 12 HG3 0.14 0.06 0.05 -0.04 2.39 2.60 2jmoA6 GLN 12 HE21 0.08 0.04 -0.05 -0.04 6.97 6.99 2jmoA6 GLN 12 HE22 0.04 0.04 -0.06 -0.04 7.69 7.67 2jmoA6 GLN 13 H 0.13 -0.01 -0.25 -0.55 8.47 7.80 2jmoA6 GLN 13 HA 0.03 -0.01 0.20 -0.75 4.36 3.82 2jmoA6 GLN 13 HB2 0.08 0.18 -0.45 -0.04 2.15 1.91 2jmoA6 GLN 13 HB3 0.03 0.06 0.23 -0.04 2.02 2.29 2jmoA6 GLN 13 HG2 0.00 -0.05 0.01 -0.04 2.40 2.33 2jmoA6 GLN 13 HG3 0.06 -0.01 -0.03 -0.04 2.39 2.36 2jmoA6 GLN 13 HE21 0.00 0.06 0.01 -0.04 6.97 6.99 2jmoA6 GLN 13 HE22 -0.00 -0.02 0.02 -0.04 7.69 7.65 2jmoA6 TYR 14 H 0.21 -0.08 -0.31 -0.55 8.29 7.55 2jmoA6 TYR 14 HA 0.01 0.13 0.32 -0.75 4.56 4.27 2jmoA6 TYR 14 HB2 0.01 -0.09 0.06 -0.04 3.06 3.00 2jmoA6 TYR 14 HB3 0.00 -0.02 -0.01 -0.04 2.98 2.92 2jmoA6 TYR 14 HD2 0.01 -0.01 -0.06 -0.04 7.15 7.05 2jmoA6 TYR 14 HE2 0.01 0.00 -0.01 -0.04 6.85 6.81 2jmoA6 GLY 15 H 0.13 -0.05 -0.21 -0.55 8.43 7.76 2jmoA6 GLY 15 HA2 0.02 0.26 0.71 -0.51 4.01 4.49 2jmoA6 GLY 15 HA3 0.06 -0.05 0.33 -0.51 4.01 3.85 2jmoA6 ALA 16 H 0.03 0.24 0.16 -0.55 8.40 8.28 2jmoA6 ALA 16 HA -0.01 0.10 0.57 -0.75 4.34 4.24 2jmoA6 ALA 16 HB3 -0.00 0.03 -0.05 -0.04 1.41 1.35 2jmoA6 GLU 17 H -0.02 0.12 0.13 -0.55 8.60 8.28 2jmoA6 GLU 17 HA -0.01 0.09 0.56 -0.75 4.29 4.18 2jmoA6 GLU 17 HB2 -0.02 -0.01 0.12 -0.04 2.09 2.14 2jmoA6 GLU 17 HB3 -0.01 0.08 -0.07 -0.04 1.99 1.95 2jmoA6 GLU 17 HG2 -0.02 -0.01 0.05 -0.04 2.34 2.32 2jmoA6 GLU 17 HG3 -0.02 0.03 0.03 -0.04 2.34 2.34 2jmoA6 GLU 18 H -0.00 0.13 0.17 -0.55 8.60 8.35 2jmoA6 GLU 18 HA 0.00 0.21 0.84 -0.75 4.29 4.59 2jmoA6 GLU 18 HB2 0.00 -0.03 0.14 -0.04 2.09 2.16 2jmoA6 GLU 18 HB3 0.00 -0.06 -0.02 -0.04 1.99 1.88 2jmoA6 GLU 18 HG2 0.00 0.00 -0.05 -0.04 2.34 2.25 2jmoA6 GLU 18 HG3 0.00 -0.00 -0.02 -0.04 2.34 2.28 2jmoA6 CYS 19 H 0.00 0.27 0.11 -0.55 8.50 8.33 2jmoA6 CYS 19 HA 0.00 0.15 0.96 -0.75 4.58 4.94 2jmoA6 CYS 19 HB2 -0.00 0.01 0.04 -0.04 2.97 2.99 2jmoA6 CYS 19 HB3 0.00 0.07 -0.01 -0.04 2.97 2.99 2jmoA6 VAL 20 H 0.00 0.19 0.12 -0.55 8.24 8.00 2jmoA6 VAL 20 HA 0.01 0.08 0.29 -0.75 4.13 3.76 2jmoA6 VAL 20 HB 0.01 0.09 0.17 -0.04 2.12 2.34 2jmoA6 VAL 20 HG13 0.00 -0.01 -0.04 -0.04 0.97 0.88 2jmoA6 VAL 20 HG23 0.00 -0.01 -0.19 -0.04 0.95 0.71 2jmoA6 LEU 21 H 0.01 -0.15 -0.64 -0.55 8.37 7.05 2jmoA6 LEU 21 HA 0.01 0.27 0.75 -0.75 4.35 4.63 2jmoA6 LEU 21 HB2 0.01 -0.19 -0.09 -0.04 1.64 1.32 2jmoA6 LEU 21 HB3 0.01 -0.02 -0.13 -0.04 1.64 1.46 2jmoA6 LEU 21 HG 0.01 0.14 -0.04 -0.04 1.64 1.71 2jmoA6 LEU 21 HD13 0.00 -0.07 0.03 -0.04 0.93 0.85 2jmoA6 LEU 21 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 2jmoA6 GLN 22 H 0.01 -0.08 -0.06 -0.55 8.47 7.79 2jmoA6 GLN 22 HA 0.01 0.03 0.39 -0.75 4.36 4.04 2jmoA6 GLN 22 HB2 0.01 -0.02 0.10 -0.04 2.15 2.20 2jmoA6 GLN 22 HB3 0.01 -0.05 -0.06 -0.04 2.02 1.87 2jmoA6 GLN 22 HG2 0.01 0.03 0.02 -0.04 2.40 2.42 2jmoA6 GLN 22 HG3 0.01 -0.01 0.06 -0.04 2.39 2.41 2jmoA6 GLN 22 HE21 0.00 0.02 0.02 -0.04 6.97 6.98 2jmoA6 GLN 22 HE22 0.00 -0.00 0.02 -0.04 7.69 7.67 2jmoA6 MET 23 H 0.02 0.09 0.17 -0.55 8.47 8.21 2jmoA6 MET 23 HA 0.03 0.19 0.24 -0.75 4.52 4.23 2jmoA6 MET 23 HB2 0.03 0.19 -0.01 -0.04 2.15 2.32 2jmoA6 MET 23 HB3 0.02 0.16 0.18 -0.04 2.03 2.36 2jmoA6 MET 23 HG2 0.01 -0.01 0.05 -0.04 2.63 2.64 2jmoA6 MET 23 HG3 0.01 -0.19 0.15 -0.04 2.56 2.49 2jmoA6 MET 23 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.05 2jmoA6 GLY 24 H 0.02 -0.03 -0.25 -0.55 8.43 7.62 2jmoA6 GLY 24 HA2 0.02 0.05 0.27 -0.51 4.01 3.83 2jmoA6 GLY 24 HA3 0.02 -0.03 0.20 -0.51 4.01 3.68 2jmoA6 GLY 25 H 0.02 0.15 -0.62 -0.55 8.43 7.43 2jmoA6 GLY 25 HA2 0.03 0.12 0.71 -0.51 4.01 4.37 2jmoA6 GLY 25 HA3 0.02 -0.10 0.28 -0.51 4.01 3.70 2jmoA6 VAL 26 H 0.06 0.26 -0.02 -0.55 8.24 7.99 2jmoA6 VAL 26 HA 0.06 0.14 0.71 -0.75 4.13 4.29 2jmoA6 VAL 26 HB 0.16 -0.03 0.04 -0.04 2.12 2.25 2jmoA6 VAL 26 HG13 0.30 -0.05 -0.17 -0.04 0.97 1.00 2jmoA6 VAL 26 HG23 0.09 -0.02 0.01 -0.04 0.95 0.98 2jmoA6 LEU 27 H 0.02 0.27 0.15 -0.55 8.37 8.27 2jmoA6 LEU 27 HA 0.00 -0.01 0.48 -0.75 4.35 4.06 2jmoA6 LEU 27 HB2 -0.02 0.16 0.06 -0.04 1.64 1.79 2jmoA6 LEU 27 HB3 0.01 -0.02 0.05 -0.04 1.64 1.64 2jmoA6 LEU 27 HG 0.01 -0.05 -0.10 -0.04 1.64 1.46 2jmoA6 LEU 27 HD13 -0.02 0.01 -0.20 -0.04 0.93 0.69 2jmoA6 LEU 27 HD23 0.00 -0.01 -0.12 -0.04 0.89 0.73 2jmoA6 CYS 28 H -0.10 0.12 0.10 -0.55 8.50 8.07 2jmoA6 CYS 28 HA -0.27 0.12 0.48 -0.75 4.58 4.16 2jmoA6 CYS 28 HB2 -0.12 -0.14 0.18 -0.04 2.97 2.85 2jmoA6 CYS 28 HB3 -0.10 0.00 0.05 -0.04 2.97 2.88 2jmoA6 PRO 29 HA -0.05 0.16 0.43 -0.51 4.44 4.47 2jmoA6 PRO 29 HB2 -0.05 -0.01 0.01 -0.04 2.28 2.20 2jmoA6 PRO 29 HB3 -0.05 0.11 0.15 -0.04 2.02 2.20 2jmoA6 PRO 29 HG2 -0.08 -0.08 0.14 -0.04 2.03 1.96 2jmoA6 PRO 29 HG3 -0.07 0.07 0.14 -0.04 2.03 2.12 2jmoA6 PRO 29 HD2 -0.17 -0.05 0.27 -0.04 3.68 3.68 2jmoA6 PRO 29 HD3 -0.15 0.35 0.29 -0.04 3.65 4.10 2jmoA6 ARG 30 H -0.07 0.02 -0.07 -0.55 8.46 7.78 2jmoA6 ARG 30 HA -0.04 0.15 0.44 -0.75 4.34 4.14 2jmoA6 ARG 30 HB2 -0.05 -0.13 0.06 -0.04 1.90 1.74 2jmoA6 ARG 30 HB3 -0.04 -0.02 0.05 -0.04 1.80 1.76 2jmoA6 ARG 30 HG2 -0.06 -0.01 0.09 -0.04 1.67 1.64 2jmoA6 ARG 30 HG3 -0.06 -0.00 0.05 -0.04 1.67 1.62 2jmoA6 ARG 30 HD2 -0.04 0.04 0.06 -0.04 3.22 3.24 2jmoA6 ARG 30 HD3 -0.05 0.03 0.02 -0.04 3.22 3.18 2jmoA6 PRO 31 HA -0.02 0.19 0.40 -0.51 4.44 4.51 2jmoA6 PRO 31 HB2 -0.01 0.06 -0.02 -0.04 2.28 2.26 2jmoA6 PRO 31 HB3 -0.02 0.08 0.11 -0.04 2.02 2.16 2jmoA6 PRO 31 HG2 -0.02 -0.10 0.16 -0.04 2.03 2.03 2jmoA6 PRO 31 HG3 -0.02 0.09 0.11 -0.04 2.03 2.17 2jmoA6 PRO 31 HD2 -0.03 0.01 0.25 -0.04 3.68 3.87 2jmoA6 PRO 31 HD3 -0.02 0.26 0.25 -0.04 3.65 4.09 2jmoA6 GLY 32 H -0.02 0.09 -0.01 -0.55 8.43 7.95 2jmoA6 GLY 32 HA2 -0.01 0.09 0.31 -0.51 4.01 3.88 2jmoA6 GLY 32 HA3 -0.01 -0.02 0.26 -0.51 4.01 3.72 2jmoA6 CYS 33 H -0.02 -0.07 -0.41 -0.55 8.50 7.44 2jmoA6 CYS 33 HA -0.01 0.11 0.44 -0.75 4.58 4.36 2jmoA6 CYS 33 HB2 -0.02 -0.01 -0.01 -0.04 2.97 2.89 2jmoA6 CYS 33 HB3 -0.04 -0.06 0.03 -0.04 2.97 2.87 2jmoA6 GLY 34 H -0.03 0.24 -0.13 -0.55 8.43 7.96 2jmoA6 GLY 34 HA2 -0.03 0.19 0.34 -0.51 4.01 4.01 2jmoA6 GLY 34 HA3 -0.02 0.10 0.32 -0.51 4.01 3.89 2jmoA6 ALA 35 H -0.05 -0.06 0.05 -0.55 8.40 7.80 2jmoA6 ALA 35 HA -0.00 0.25 0.77 -0.75 4.34 4.60 2jmoA6 ALA 35 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.41 2jmoA6 GLY 36 H 0.02 -0.00 0.21 -0.55 8.43 8.11 2jmoA6 GLY 36 HA2 0.03 0.29 0.72 -0.51 4.01 4.53 2jmoA6 GLY 36 HA3 0.02 0.04 0.28 -0.51 4.01 3.83 2jmoA6 LEU 37 H 0.05 -0.14 0.14 -0.55 8.37 7.87 2jmoA6 LEU 37 HA 0.04 0.03 0.46 -0.75 4.35 4.12 2jmoA6 LEU 37 HB2 0.05 0.07 -0.06 -0.04 1.64 1.67 2jmoA6 LEU 37 HB3 0.05 -0.04 0.11 -0.04 1.64 1.71 2jmoA6 LEU 37 HG 0.13 -0.05 0.07 -0.04 1.64 1.75 2jmoA6 LEU 37 HD13 0.13 -0.02 -0.18 -0.04 0.93 0.82 2jmoA6 LEU 37 HD23 0.07 -0.01 0.07 -0.04 0.89 0.97 2jmoA6 LEU 38 H 0.04 0.06 0.25 -0.55 8.37 8.17 2jmoA6 LEU 38 HA 0.05 0.16 0.47 -0.75 4.35 4.28 2jmoA6 LEU 38 HB2 0.03 -0.06 0.22 -0.04 1.64 1.78 2jmoA6 LEU 38 HB3 0.02 -0.07 0.07 -0.04 1.64 1.62 2jmoA6 LEU 38 HG 0.03 0.25 0.24 -0.04 1.64 2.12 2jmoA6 LEU 38 HD13 0.02 -0.06 0.01 -0.04 0.93 0.85 2jmoA6 LEU 38 HD23 0.02 -0.04 0.02 -0.04 0.89 0.84 2jmoA6 PRO 39 HA -0.03 -0.03 0.40 -0.51 4.44 4.28 2jmoA6 PRO 39 HB2 -0.08 -0.00 -0.06 -0.04 2.28 2.10 2jmoA6 PRO 39 HB3 -0.13 -0.05 0.03 -0.04 2.02 1.84 2jmoA6 PRO 39 HG2 0.01 0.05 0.01 -0.04 2.03 2.06 2jmoA6 PRO 39 HG3 0.06 -0.03 0.03 -0.04 2.03 2.05 2jmoA6 PRO 39 HD2 0.05 0.22 0.28 -0.04 3.68 4.19 2jmoA6 PRO 39 HD3 0.11 0.25 0.18 -0.04 3.65 4.16 2jmoA6 GLU 40 H -0.04 0.03 0.13 -0.55 8.60 8.17 2jmoA6 GLU 40 HA -0.01 0.14 0.34 -0.75 4.29 4.00 2jmoA6 GLU 40 HB2 -0.04 0.02 0.17 -0.04 2.09 2.20 2jmoA6 GLU 40 HB3 -0.02 -0.11 0.07 -0.04 1.99 1.89 2jmoA6 GLU 40 HG2 -0.01 0.05 0.11 -0.04 2.34 2.45 2jmoA6 GLU 40 HG3 -0.02 0.00 0.10 -0.04 2.34 2.38 2jmoA6 PRO 41 HA -0.00 0.14 0.37 -0.51 4.44 4.43 2jmoA6 PRO 41 HB2 -0.00 0.00 0.11 -0.04 2.28 2.35 2jmoA6 PRO 41 HB3 -0.00 0.05 0.12 -0.04 2.02 2.15 2jmoA6 PRO 41 HG2 -0.01 0.01 -0.01 -0.04 2.03 1.99 2jmoA6 PRO 41 HG3 -0.00 0.06 0.07 -0.04 2.03 2.11 2jmoA6 PRO 41 HD2 -0.01 0.07 0.20 -0.04 3.68 3.90 2jmoA6 PRO 41 HD3 -0.01 0.18 0.17 -0.04 3.65 3.95 2jmoA6 ASP 42 H -0.02 0.08 -1.07 -0.55 8.40 6.85 2jmoA6 ASP 42 HA -0.00 0.14 0.76 -0.75 4.63 4.78 2jmoA6 ASP 42 HB2 -0.01 0.02 -0.03 -0.04 2.71 2.66 2jmoA6 ASP 42 HB3 0.00 -0.12 0.00 -0.04 2.70 2.54 2jmoA6 GLN 43 H -0.01 0.24 0.03 -0.55 8.47 8.19 2jmoA6 GLN 43 HA -0.04 0.10 0.33 -0.75 4.36 3.99 2jmoA6 GLN 43 HB2 -0.05 -0.27 0.22 -0.04 2.15 2.01 2jmoA6 GLN 43 HB3 -0.02 0.07 0.11 -0.04 2.02 2.14 2jmoA6 GLN 43 HG2 -0.03 0.13 -0.44 -0.04 2.40 2.02 2jmoA6 GLN 43 HG3 -0.05 -0.07 -0.03 -0.04 2.39 2.20 2jmoA6 GLN 43 HE21 -0.00 0.09 0.02 -0.04 6.97 7.04 2jmoA6 GLN 43 HE22 -0.00 -0.06 0.02 -0.04 7.69 7.60 2jmoA6 ARG 44 H 0.02 -0.05 -0.88 -0.55 8.46 7.00 2jmoA6 ARG 44 HA 0.13 0.01 0.26 -0.75 4.34 3.99 2jmoA6 ARG 44 HB2 0.02 -0.04 -0.01 -0.04 1.90 1.82 2jmoA6 ARG 44 HB3 0.01 0.07 -0.08 -0.04 1.80 1.77 2jmoA6 ARG 44 HG2 0.01 0.03 -0.02 -0.04 1.67 1.66 2jmoA6 ARG 44 HG3 0.05 0.02 0.02 -0.04 1.67 1.72 2jmoA6 ARG 44 HD2 0.03 -0.11 -0.00 -0.04 3.22 3.10 2jmoA6 ARG 44 HD3 0.02 0.03 -0.00 -0.04 3.22 3.22 2jmoA6 LYS 45 H 0.00 0.23 -0.44 -0.55 8.42 7.65 2jmoA6 LYS 45 HA -0.07 0.10 0.60 -0.75 4.32 4.21 2jmoA6 LYS 45 HB2 -0.07 0.01 -0.32 -0.04 1.87 1.45 2jmoA6 LYS 45 HB3 -0.07 -0.04 0.08 -0.04 1.79 1.72 2jmoA6 LYS 45 HG2 -0.13 -0.07 -0.07 -0.04 1.46 1.15 2jmoA6 LYS 45 HG3 -0.24 0.02 0.08 -0.04 1.46 1.28 2jmoA6 LYS 45 HD2 -0.18 0.08 -0.00 -0.04 1.69 1.55 2jmoA6 LYS 45 HD3 -0.10 -0.02 -0.03 -0.04 1.68 1.48 2jmoA6 LYS 45 HE2 -0.12 -0.02 -0.01 -0.04 2.99 2.79 2jmoA6 LYS 45 HE3 -0.22 -0.02 0.00 -0.04 2.99 2.71 2jmoA6 VAL 46 H -0.13 0.32 0.11 -0.55 8.24 8.00 2jmoA6 VAL 46 HA -0.17 0.17 1.00 -0.75 4.13 4.37 2jmoA6 VAL 46 HB -0.57 0.23 0.17 -0.04 2.12 1.91 2jmoA6 VAL 46 HG13 -1.12 -0.01 -0.24 -0.04 0.97 -0.44 2jmoA6 VAL 46 HG23 -0.18 -0.03 -0.09 -0.04 0.95 0.61 2jmoA6 THR 47 H -0.09 0.26 0.09 -0.55 8.28 8.00 2jmoA6 THR 47 HA 0.03 0.07 0.68 -0.75 4.39 4.42 2jmoA6 THR 47 HB 0.01 -0.08 0.14 -0.04 4.32 4.35 2jmoA6 THR 47 HG23 0.02 -0.03 -0.02 -0.04 1.22 1.16 2jmoA6 CYS 48 H 0.29 0.19 0.05 -0.55 8.50 8.48 2jmoA6 CYS 48 HA 0.37 0.20 0.26 -0.75 4.58 4.66 2jmoA6 CYS 48 HB2 0.25 0.15 0.05 -0.04 2.97 3.38 2jmoA6 CYS 48 HB3 0.14 -0.27 0.06 -0.04 2.97 2.87 2jmoA6 GLU 49 H 0.09 -0.11 -0.51 -0.55 8.60 7.53 2jmoA6 GLU 49 HA 0.05 0.36 0.38 -0.75 4.29 4.32 2jmoA6 GLU 49 HB2 0.03 -0.05 0.05 -0.04 2.09 2.08 2jmoA6 GLU 49 HB3 0.03 0.19 0.02 -0.04 1.99 2.19 2jmoA6 GLU 49 HG2 0.06 -0.37 -0.04 -0.04 2.34 1.95 2jmoA6 GLU 49 HG3 0.04 0.01 -0.02 -0.04 2.34 2.33 2jmoA6 GLY 50 H 0.03 -0.07 -0.12 -0.55 8.43 7.72 2jmoA6 GLY 50 HA2 0.01 0.01 0.30 -0.51 4.01 3.82 2jmoA6 GLY 50 HA3 0.03 0.01 0.30 -0.51 4.01 3.84 2jmoA6 GLY 51 H 0.02 0.08 0.14 -0.55 8.43 8.13 2jmoA6 GLY 51 HA2 0.01 0.22 0.71 -0.51 4.01 4.44 2jmoA6 GLY 51 HA3 0.01 -0.00 0.35 -0.51 4.01 3.86 2jmoA6 ASN 52 H 0.02 0.28 0.14 -0.55 8.53 8.43 2jmoA6 ASN 52 HA 0.02 0.21 0.88 -0.75 4.76 5.10 2jmoA6 ASN 52 HB2 0.03 -0.00 0.19 -0.04 2.88 3.06 2jmoA6 ASN 52 HB3 0.02 0.01 0.04 -0.04 2.79 2.82 2jmoA6 ASN 52 HD21 0.02 0.01 0.02 -0.04 7.03 7.04 2jmoA6 ASN 52 HD22 0.02 0.04 0.04 -0.04 7.74 7.80 2jmoA6 GLY 53 H 0.02 0.11 0.19 -0.55 8.43 8.21 2jmoA6 GLY 53 HA2 0.01 0.05 0.31 -0.51 4.01 3.87 2jmoA6 GLY 53 HA3 0.01 0.12 0.50 -0.51 4.01 4.13 2jmoA6 LEU 54 H 0.02 -0.05 0.18 -0.55 8.37 7.98 2jmoA6 LEU 54 HA 0.01 0.21 0.63 -0.75 4.35 4.45 2jmoA6 LEU 54 HB2 0.02 0.00 0.11 -0.04 1.64 1.74 2jmoA6 LEU 54 HB3 0.02 -0.18 0.05 -0.04 1.64 1.49 2jmoA6 LEU 54 HG 0.00 0.06 -0.10 -0.04 1.64 1.57 2jmoA6 LEU 54 HD13 0.00 0.01 0.03 -0.04 0.93 0.93 2jmoA6 LEU 54 HD23 0.01 0.01 -0.09 -0.04 0.89 0.78 2jmoA6 GLY 55 H 0.02 0.15 -0.06 -0.55 8.43 7.99 2jmoA6 GLY 55 HA2 0.04 -0.09 0.30 -0.51 4.01 3.75 2jmoA6 GLY 55 HA3 0.03 0.16 0.29 -0.51 4.01 3.97 2jmoA6 CYS 56 H 0.06 0.06 -0.05 -0.55 8.50 8.02 2jmoA6 CYS 56 HA 0.03 0.18 0.45 -0.75 4.58 4.49 2jmoA6 CYS 56 HB2 0.09 -0.11 0.13 -0.04 2.97 3.05 2jmoA6 CYS 56 HB3 0.08 0.08 0.05 -0.04 2.97 3.13 2jmoA6 GLY 57 H 0.09 -0.09 -0.10 -0.55 8.43 7.79 2jmoA6 GLY 57 HA2 0.05 0.00 0.24 -0.51 4.01 3.80 2jmoA6 GLY 57 HA3 0.07 0.32 0.73 -0.51 4.01 4.61 2jmoA6 PHE 58 H 0.21 0.00 -0.27 -0.55 8.34 7.73 2jmoA6 PHE 58 HA 0.03 0.21 0.98 -0.75 4.62 5.09 2jmoA6 PHE 58 HB2 0.03 0.07 -0.09 -0.04 3.15 3.11 2jmoA6 PHE 58 HB3 0.05 -0.06 0.08 -0.04 3.06 3.08 2jmoA6 PHE 58 HD2 0.07 -0.05 -0.14 -0.04 7.28 7.12 2jmoA6 PHE 58 HE2 0.08 -0.19 0.07 -0.04 7.38 7.30 2jmoA6 PHE 58 HZ 0.08 0.08 0.01 -0.04 7.32 7.45 2jmoA6 ALA 59 H -0.27 0.18 0.08 -0.55 8.40 7.84 2jmoA6 ALA 59 HA 0.11 0.09 0.55 -0.75 4.34 4.34 2jmoA6 ALA 59 HB3 -0.21 -0.01 -0.05 -0.04 1.41 1.09 2jmoA6 PHE 60 H -0.23 0.44 0.33 -0.55 8.34 8.33 2jmoA6 PHE 60 HA 0.25 0.03 0.94 -0.75 4.62 5.09 2jmoA6 PHE 60 HB2 0.07 0.12 -0.13 -0.04 3.15 3.17 2jmoA6 PHE 60 HB3 0.17 0.02 -0.16 -0.04 3.06 3.05 2jmoA6 PHE 60 HD2 0.07 0.03 -0.19 -0.04 7.28 7.15 2jmoA6 PHE 60 HE2 0.03 -0.06 -0.26 -0.04 7.38 7.05 2jmoA6 PHE 60 HZ 0.03 0.10 -0.26 -0.04 7.32 7.14 2jmoA6 CYS 61 H 0.15 0.82 0.13 -0.55 8.50 9.06 2jmoA6 CYS 61 HA -0.10 0.23 0.93 -0.75 4.58 4.90 2jmoA6 CYS 61 HB2 -0.51 0.02 -0.02 -0.04 2.97 2.43 2jmoA6 CYS 61 HB3 -0.28 0.10 0.06 -0.04 2.97 2.81 2jmoA6 ARG 62 H -0.08 0.24 0.15 -0.55 8.46 8.21 2jmoA6 ARG 62 HA 0.10 0.18 0.38 -0.75 4.34 4.25 2jmoA6 ARG 62 HB2 0.01 0.19 -0.01 -0.04 1.90 2.04 2jmoA6 ARG 62 HB3 -0.09 0.00 0.02 -0.04 1.80 1.68 2jmoA6 ARG 62 HG2 -0.04 -0.20 -0.00 -0.04 1.67 1.39 2jmoA6 ARG 62 HG3 -0.01 0.01 -0.33 -0.04 1.67 1.31 2jmoA6 ARG 62 HD2 -0.01 0.09 -0.21 -0.04 3.22 3.06 2jmoA6 ARG 62 HD3 -0.04 0.06 -0.32 -0.04 3.22 2.88 2jmoA6 GLU 63 H -0.01 -0.04 -0.24 -0.55 8.60 7.77 2jmoA6 GLU 63 HA 0.02 0.13 0.40 -0.75 4.29 4.08 2jmoA6 GLU 63 HB2 0.01 -0.07 0.09 -0.04 2.09 2.07 2jmoA6 GLU 63 HB3 0.04 -0.03 -0.01 -0.04 1.99 1.95 2jmoA6 GLU 63 HG2 0.01 -0.04 0.01 -0.04 2.34 2.28 2jmoA6 GLU 63 HG3 0.02 0.06 -0.02 -0.04 2.34 2.36 2jmoA6 CYS 64 H 0.02 0.02 -0.21 -0.55 8.50 7.77 2jmoA6 CYS 64 HA 0.04 0.31 0.85 -0.75 4.58 5.03 2jmoA6 CYS 64 HB2 0.06 0.09 0.12 -0.04 2.97 3.20 2jmoA6 CYS 64 HB3 0.09 -0.04 -0.02 -0.04 2.97 2.97 2jmoA6 LYS 65 H 0.06 -0.07 -0.44 -0.55 8.42 7.41 2jmoA6 LYS 65 HA 0.22 -0.02 0.28 -0.75 4.32 4.04 2jmoA6 LYS 65 HB2 0.06 -0.00 0.22 -0.04 1.87 2.11 2jmoA6 LYS 65 HB3 0.10 0.03 0.03 -0.04 1.79 1.90 2jmoA6 LYS 65 HG2 0.05 -0.17 -0.93 -0.04 1.46 0.37 2jmoA6 LYS 65 HG3 0.03 0.18 -0.28 -0.04 1.46 1.36 2jmoA6 LYS 65 HD2 0.04 0.04 -0.12 -0.04 1.69 1.60 2jmoA6 LYS 65 HD3 0.03 0.03 -0.18 -0.04 1.68 1.52 2jmoA6 LYS 65 HE2 0.01 0.06 -0.01 -0.04 2.99 3.01 2jmoA6 LYS 65 HE3 0.01 -0.04 -0.00 -0.04 2.99 2.92 2jmoA6 GLU 66 H 0.03 -0.06 -0.49 -0.55 8.60 7.53 2jmoA6 GLU 66 HA 0.02 0.24 0.90 -0.75 4.29 4.69 2jmoA6 GLU 66 HB2 -0.01 -0.05 -0.06 -0.04 2.09 1.93 2jmoA6 GLU 66 HB3 -0.02 -0.02 0.07 -0.04 1.99 1.98 2jmoA6 GLU 66 HG2 0.00 -0.08 0.08 -0.04 2.34 2.31 2jmoA6 GLU 66 HG3 0.01 0.17 -0.03 -0.04 2.34 2.45 2jmoA6 ALA 67 H 0.01 0.17 0.12 -0.55 8.40 8.15 2jmoA6 ALA 67 HA 0.25 0.04 0.40 -0.75 4.34 4.28 2jmoA6 ALA 67 HB3 0.01 0.04 0.05 -0.04 1.41 1.47 2jmoA6 TYR 68 H 0.56 0.26 0.24 -0.55 8.29 8.81 2jmoA6 TYR 68 HA -0.09 -0.09 0.34 -0.75 4.56 3.97 2jmoA6 TYR 68 HB2 0.00 0.22 0.07 -0.04 3.06 3.31 2jmoA6 TYR 68 HB3 0.02 0.04 0.13 -0.04 2.98 3.13 2jmoA6 TYR 68 HD2 -0.01 -0.00 -0.28 -0.04 7.15 6.81 2jmoA6 TYR 68 HE2 -0.02 0.16 -0.09 -0.04 6.85 6.86 2jmoA6 HIS 69 H -0.67 0.09 0.20 -0.55 8.41 7.50 2jmoA6 HIS 69 HA 0.10 0.18 0.40 -0.75 4.63 4.55 2jmoA6 HIS 69 HB2 0.01 -0.00 -0.02 -0.04 3.26 3.21 2jmoA6 HIS 69 HB3 0.03 0.12 0.05 -0.04 3.20 3.35 2jmoA6 HIS 69 HD2 0.00 0.12 -0.04 -0.04 6.97 7.00 2jmoA6 HIS 69 HE1 -0.17 -0.06 -0.15 -0.04 7.75 7.33 2jmoA6 GLU 70 H 0.26 -0.06 -0.57 -0.55 8.60 7.69 2jmoA6 GLU 70 HA 0.46 0.00 0.19 -0.75 4.29 4.19 2jmoA6 GLU 70 HB2 0.17 0.19 -0.09 -0.04 2.09 2.32 2jmoA6 GLU 70 HB3 0.16 -0.02 0.15 -0.04 1.99 2.24 2jmoA6 GLU 70 HG2 0.25 -0.04 -0.05 -0.04 2.34 2.46 2jmoA6 GLU 70 HG3 0.32 0.19 -0.29 -0.04 2.34 2.52 2jmoA6 GLY 71 H 0.08 -0.10 -0.49 -0.55 8.43 7.37 2jmoA6 GLY 71 HA2 -0.01 0.15 0.53 -0.51 4.01 4.18 2jmoA6 GLY 71 HA3 -0.06 0.09 0.22 -0.51 4.01 3.75 2jmoA6 GLU 72 H -0.35 0.35 0.01 -0.55 8.60 8.07 2jmoA6 GLU 72 HA -0.23 0.11 0.61 -0.75 4.29 4.02 2jmoA6 GLU 72 HB2 -0.11 0.07 -0.14 -0.04 2.09 1.87 2jmoA6 GLU 72 HB3 -0.11 -0.19 -0.06 -0.04 1.99 1.60 2jmoA6 GLU 72 HG2 -0.06 0.18 -0.12 -0.04 2.34 2.30 2jmoA6 GLU 72 HG3 -0.05 0.01 -0.02 -0.04 2.34 2.25 2jmoA6 CYS 73 H -0.13 0.19 0.11 -0.55 8.50 8.12 2jmoA6 CYS 73 HA -0.00 0.15 0.41 -0.75 4.58 4.39 2jmoA6 CYS 73 HB2 0.02 0.04 0.04 -0.04 2.97 3.03 2jmoA6 CYS 73 HB3 0.10 0.12 0.02 -0.04 2.97 3.17 2jmoA6 SER 74 H -0.05 0.04 -0.07 -0.55 8.46 7.83 2jmoA6 SER 74 HA 0.00 0.12 0.36 -0.75 4.49 4.22 2jmoA6 SER 74 HB2 -0.02 -0.08 0.09 -0.04 3.95 3.90 2jmoA6 SER 74 HB3 -0.01 0.08 -0.09 -0.04 3.93 3.86 2jmoA6 ALA 75 H -0.08 0.00 -0.67 -0.55 8.40 7.11 2jmoA6 ALA 75 HA 0.02 0.20 0.70 -0.75 4.34 4.52 2jmoA6 ALA 75 HB3 -0.04 -0.03 0.05 -0.04 1.41 1.36 2jmoA6 VAL 76 H 0.01 0.50 -0.57 -0.55 8.24 7.62 2jmoA6 VAL 76 HA 0.06 -0.03 0.35 -0.75 4.13 3.76 2jmoA6 VAL 76 HB 0.08 0.14 0.16 -0.04 2.12 2.46 2jmoA6 VAL 76 HG13 0.12 -0.02 -0.12 -0.04 0.97 0.90 2jmoA6 VAL 76 HG23 0.19 -0.05 0.14 -0.04 0.95 1.19 2jmoA6 PHE 77 H 0.17 0.08 -0.54 -0.55 8.34 7.49 2jmoA6 PHE 77 HA 0.01 0.17 0.89 -0.75 4.62 4.93 2jmoA6 PHE 77 HB2 0.01 0.00 -0.05 -0.04 3.15 3.07 2jmoA6 PHE 77 HB3 0.00 -0.01 -0.01 -0.04 3.06 3.00 2jmoA6 PHE 77 HD2 0.00 -0.05 -0.23 -0.04 7.28 6.96 2jmoA6 PHE 77 HE2 0.00 -0.06 -0.13 -0.04 7.38 7.14 2jmoA6 PHE 77 HZ 0.00 -0.01 0.01 -0.04 7.32 7.28 2jmoA6 GLU 78 H -1.04 0.19 0.13 -0.55 8.60 7.33 2jmoA6 GLU 78 HA -0.16 0.15 0.95 -0.75 4.29 4.48 2jmoA6 GLU 78 HB2 -0.33 0.04 0.09 -0.04 2.09 1.85 2jmoA6 GLU 78 HB3 -0.19 -0.13 -0.06 -0.04 1.99 1.57 2jmoA6 GLU 78 HG2 -0.12 0.10 -0.20 -0.04 2.34 2.08 2jmoA6 GLU 78 HG3 -0.10 -0.01 -0.03 -0.04 2.34 2.15 2jmoA6 ALA 79 H -0.03 0.14 0.13 -0.55 8.40 8.09 2jmoA6 ALA 79 HA 0.22 0.15 0.52 -0.75 4.34 4.47 2jmoA6 ALA 79 HB3 0.09 0.01 0.05 -0.04 1.41 1.53 2jmoA6 SER 80 H -0.04 0.00 -0.06 -0.55 8.46 7.82 2jmoA6 SER 80 HA -0.01 0.23 0.53 -0.75 4.49 4.48 2jmoA6 SER 80 HB2 -0.01 -0.04 0.06 -0.04 3.95 3.91 2jmoA6 SER 80 HB3 -0.02 0.03 0.05 -0.04 3.93 3.95