============================================================================= 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 -40.140 46.503 -58.568 -99.200 -91.000 TYR 8 0.840 -44.810 46.982 -36.518 -99.200 -91.000 TYR 11 0.840 -43.389 44.482 -30.228 -99.200 -91.000 TYR 14 0.840 -41.826 31.538 -23.144 -99.200 -91.000 PHE 58 1.000 -37.867 61.078 -15.794 -99.200 -91.000 PHE 60 1.000 -32.941 58.775 -22.466 -99.200 -91.000 TYR 68 0.840 -32.796 55.285 -13.998 -99.200 -91.000 HIS 69 0.900 -37.086 50.421 -16.481 -99.200 -91.000 PHE 77 1.000 -40.869 48.409 -5.472 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmoA5 GLY 1 HA2 -0.18 -0.04 0.20 -0.51 4.01 3.49 2jmoA5 GLY 1 HA3 -0.41 -0.03 0.14 -0.51 4.01 3.20 2jmoA5 HIS 2 H -0.13 0.26 0.11 -0.55 8.41 8.11 2jmoA5 HIS 2 HA -0.00 0.13 0.86 -0.75 4.63 4.86 2jmoA5 HIS 2 HB2 -0.00 -0.03 0.03 -0.04 3.26 3.22 2jmoA5 HIS 2 HB3 -0.00 0.01 0.04 -0.04 3.20 3.20 2jmoA5 HIS 2 HD2 -0.00 -0.01 -0.05 -0.04 6.97 6.86 2jmoA5 HIS 2 HE1 -0.00 -0.02 -0.05 -0.04 7.75 7.63 2jmoA5 MET 3 H 0.08 0.25 0.19 -0.55 8.47 8.44 2jmoA5 MET 3 HA 0.04 0.17 0.75 -0.75 4.52 4.72 2jmoA5 MET 3 HB2 0.02 -0.01 -0.06 -0.04 2.15 2.06 2jmoA5 MET 3 HB3 0.01 -0.04 0.02 -0.04 2.03 1.98 2jmoA5 MET 3 HG2 0.01 -0.03 -0.04 -0.04 2.63 2.52 2jmoA5 MET 3 HG3 0.02 0.32 -0.17 -0.04 2.56 2.68 2jmoA5 MET 3 HE3 0.00 -0.01 -0.09 -0.04 2.10 1.96 2jmoA5 GLY 4 H 0.01 0.23 0.12 -0.55 8.43 8.25 2jmoA5 GLY 4 HA2 -0.00 0.08 0.63 -0.51 4.01 4.20 2jmoA5 GLY 4 HA3 0.00 0.06 0.30 -0.51 4.01 3.86 2jmoA5 GLU 5 H -0.02 0.27 0.20 -0.55 8.60 8.50 2jmoA5 GLU 5 HA -0.03 0.16 0.59 -0.75 4.29 4.26 2jmoA5 GLU 5 HB2 -0.04 -0.04 0.09 -0.04 2.09 2.07 2jmoA5 GLU 5 HB3 -0.02 0.08 -0.22 -0.04 1.99 1.79 2jmoA5 GLU 5 HG2 -0.02 -0.00 -0.14 -0.04 2.34 2.14 2jmoA5 GLU 5 HG3 -0.03 0.01 -0.24 -0.04 2.34 2.03 2jmoA5 GLU 6 H -0.11 0.21 0.06 -0.55 8.60 8.22 2jmoA5 GLU 6 HA -0.11 0.06 0.68 -0.75 4.29 4.17 2jmoA5 GLU 6 HB2 -0.09 -0.00 -0.28 -0.04 2.09 1.67 2jmoA5 GLU 6 HB3 -0.20 -0.00 0.06 -0.04 1.99 1.82 2jmoA5 GLU 6 HG2 -0.11 -0.01 -0.02 -0.04 2.34 2.16 2jmoA5 GLU 6 HG3 -0.12 0.06 0.05 -0.04 2.34 2.28 2jmoA5 GLN 7 H -0.12 0.11 0.09 -0.55 8.47 8.00 2jmoA5 GLN 7 HA -0.24 0.09 0.53 -0.75 4.36 3.98 2jmoA5 GLN 7 HB2 -0.03 0.03 0.09 -0.04 2.15 2.20 2jmoA5 GLN 7 HB3 -0.06 -0.01 0.08 -0.04 2.02 1.99 2jmoA5 GLN 7 HG2 -0.07 -0.03 -0.06 -0.04 2.40 2.20 2jmoA5 GLN 7 HG3 -0.02 0.04 -0.17 -0.04 2.39 2.20 2jmoA5 GLN 7 HE21 -0.02 0.01 -0.04 -0.04 6.97 6.87 2jmoA5 GLN 7 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.63 2jmoA5 TYR 8 H 0.03 0.13 0.18 -0.55 8.29 8.08 2jmoA5 TYR 8 HA 0.02 0.21 0.88 -0.75 4.56 4.92 2jmoA5 TYR 8 HB2 0.07 -0.02 0.12 -0.04 3.06 3.19 2jmoA5 TYR 8 HB3 0.13 -0.02 0.01 -0.04 2.98 3.06 2jmoA5 TYR 8 HD2 0.03 -0.02 0.02 -0.04 7.15 7.14 2jmoA5 TYR 8 HE2 0.03 -0.01 -0.01 -0.04 6.85 6.82 2jmoA5 ASN 9 H 0.12 0.32 0.09 -0.55 8.53 8.51 2jmoA5 ASN 9 HA 0.10 0.05 0.63 -0.75 4.76 4.78 2jmoA5 ASN 9 HB2 0.04 -0.01 -0.36 -0.04 2.88 2.51 2jmoA5 ASN 9 HB3 0.04 0.05 -0.10 -0.04 2.79 2.73 2jmoA5 ASN 9 HD21 0.04 0.01 -0.03 -0.04 7.03 7.01 2jmoA5 ASN 9 HD22 0.03 0.01 0.03 -0.04 7.74 7.77 2jmoA5 ARG 10 H 0.08 0.15 0.12 -0.55 8.46 8.26 2jmoA5 ARG 10 HA 0.07 -0.00 0.33 -0.75 4.34 3.99 2jmoA5 ARG 10 HB2 0.04 -0.06 -0.39 -0.04 1.90 1.45 2jmoA5 ARG 10 HB3 0.04 0.13 0.22 -0.04 1.80 2.15 2jmoA5 ARG 10 HG2 0.03 0.02 0.03 -0.04 1.67 1.71 2jmoA5 ARG 10 HG3 0.05 0.04 0.09 -0.04 1.67 1.81 2jmoA5 ARG 10 HD2 0.04 -0.05 0.07 -0.04 3.22 3.24 2jmoA5 ARG 10 HD3 0.03 -0.01 -0.02 -0.04 3.22 3.18 2jmoA5 TYR 11 H 0.20 -0.02 -0.27 -0.55 8.29 7.64 2jmoA5 TYR 11 HA 0.06 0.07 0.21 -0.75 4.56 4.15 2jmoA5 TYR 11 HB2 0.02 -0.04 0.03 -0.04 3.06 3.03 2jmoA5 TYR 11 HB3 0.01 -0.04 0.01 -0.04 2.98 2.93 2jmoA5 TYR 11 HD2 -0.03 -0.01 -0.22 -0.04 7.15 6.85 2jmoA5 TYR 11 HE2 -0.08 -0.00 -0.02 -0.04 6.85 6.71 2jmoA5 GLN 12 H 0.19 -0.08 -0.35 -0.55 8.47 7.68 2jmoA5 GLN 12 HA 0.18 -0.02 0.39 -0.75 4.36 4.15 2jmoA5 GLN 12 HB2 0.09 -0.09 0.07 -0.04 2.15 2.17 2jmoA5 GLN 12 HB3 0.08 0.03 0.01 -0.04 2.02 2.09 2jmoA5 GLN 12 HG2 0.06 0.01 -0.04 -0.04 2.40 2.39 2jmoA5 GLN 12 HG3 0.09 0.03 0.05 -0.04 2.39 2.52 2jmoA5 GLN 12 HE21 0.03 0.01 -0.01 -0.04 6.97 6.96 2jmoA5 GLN 12 HE22 0.02 -0.01 -0.00 -0.04 7.69 7.66 2jmoA5 GLN 13 H 0.12 0.10 0.30 -0.55 8.47 8.45 2jmoA5 GLN 13 HA 0.08 0.20 0.88 -0.75 4.36 4.77 2jmoA5 GLN 13 HB2 0.02 -0.00 0.07 -0.04 2.15 2.20 2jmoA5 GLN 13 HB3 0.03 -0.11 -0.02 -0.04 2.02 1.88 2jmoA5 GLN 13 HG2 0.03 0.06 0.00 -0.04 2.40 2.45 2jmoA5 GLN 13 HG3 -0.01 0.24 -0.18 -0.04 2.39 2.39 2jmoA5 GLN 13 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.90 2jmoA5 GLN 13 HE22 -0.01 -0.03 -0.04 -0.04 7.69 7.57 2jmoA5 TYR 14 H 0.12 0.24 0.06 -0.55 8.29 8.16 2jmoA5 TYR 14 HA 0.02 0.10 0.84 -0.75 4.56 4.76 2jmoA5 TYR 14 HB2 0.02 0.07 -0.07 -0.04 3.06 3.03 2jmoA5 TYR 14 HB3 0.01 0.00 0.08 -0.04 2.98 3.04 2jmoA5 TYR 14 HD2 0.01 0.01 0.03 -0.04 7.15 7.15 2jmoA5 TYR 14 HE2 0.00 -0.00 -0.03 -0.04 6.85 6.78 2jmoA5 GLY 15 H -0.20 0.08 0.09 -0.55 8.43 7.86 2jmoA5 GLY 15 HA2 -0.37 0.03 0.25 -0.51 4.01 3.41 2jmoA5 GLY 15 HA3 -0.29 0.24 0.97 -0.51 4.01 4.43 2jmoA5 ALA 16 H -0.09 0.04 0.06 -0.55 8.40 7.86 2jmoA5 ALA 16 HA -0.05 0.16 0.96 -0.75 4.34 4.65 2jmoA5 ALA 16 HB3 -0.02 0.08 0.04 -0.04 1.41 1.46 2jmoA5 GLU 17 H -0.04 0.19 0.09 -0.55 8.60 8.30 2jmoA5 GLU 17 HA -0.03 0.03 0.31 -0.75 4.29 3.85 2jmoA5 GLU 17 HB2 -0.02 -0.02 0.16 -0.04 2.09 2.17 2jmoA5 GLU 17 HB3 -0.01 0.02 -0.03 -0.04 1.99 1.93 2jmoA5 GLU 17 HG2 -0.02 0.01 0.03 -0.04 2.34 2.32 2jmoA5 GLU 17 HG3 -0.02 0.01 0.05 -0.04 2.34 2.34 2jmoA5 GLU 18 H -0.01 0.02 -0.18 -0.55 8.60 7.88 2jmoA5 GLU 18 HA 0.00 0.16 0.79 -0.75 4.29 4.50 2jmoA5 GLU 18 HB2 0.00 -0.00 0.01 -0.04 2.09 2.06 2jmoA5 GLU 18 HB3 0.01 -0.03 -0.02 -0.04 1.99 1.91 2jmoA5 GLU 18 HG2 -0.00 -0.06 -0.08 -0.04 2.34 2.15 2jmoA5 GLU 18 HG3 0.00 0.04 -0.04 -0.04 2.34 2.30 2jmoA5 CYS 19 H 0.02 0.16 0.08 -0.55 8.50 8.21 2jmoA5 CYS 19 HA 0.04 0.07 0.61 -0.75 4.58 4.55 2jmoA5 CYS 19 HB2 0.02 0.11 -0.34 -0.04 2.97 2.72 2jmoA5 CYS 19 HB3 0.04 -0.02 0.01 -0.04 2.97 2.96 2jmoA5 VAL 20 H 0.06 0.17 0.09 -0.55 8.24 8.01 2jmoA5 VAL 20 HA 0.06 0.05 0.32 -0.75 4.13 3.80 2jmoA5 VAL 20 HB 0.05 0.10 0.25 -0.04 2.12 2.47 2jmoA5 VAL 20 HG13 0.08 -0.02 0.01 -0.04 0.97 1.01 2jmoA5 VAL 20 HG23 0.05 -0.03 -0.29 -0.04 0.95 0.64 2jmoA5 LEU 21 H 0.03 -0.16 -0.73 -0.55 8.37 6.97 2jmoA5 LEU 21 HA 0.03 0.18 0.84 -0.75 4.35 4.64 2jmoA5 LEU 21 HB2 0.02 -0.21 0.04 -0.04 1.64 1.45 2jmoA5 LEU 21 HB3 0.02 0.02 -0.01 -0.04 1.64 1.62 2jmoA5 LEU 21 HG 0.02 -0.01 0.13 -0.04 1.64 1.74 2jmoA5 LEU 21 HD13 0.02 -0.02 0.08 -0.04 0.93 0.96 2jmoA5 LEU 21 HD23 0.01 -0.01 0.06 -0.04 0.89 0.91 2jmoA5 GLN 22 H 0.02 0.11 0.16 -0.55 8.47 8.21 2jmoA5 GLN 22 HA 0.02 0.04 0.31 -0.75 4.36 3.97 2jmoA5 GLN 22 HB2 0.02 -0.10 -0.39 -0.04 2.15 1.64 2jmoA5 GLN 22 HB3 0.02 0.06 0.22 -0.04 2.02 2.27 2jmoA5 GLN 22 HG2 0.01 -0.01 0.02 -0.04 2.40 2.38 2jmoA5 GLN 22 HG3 0.01 0.04 0.05 -0.04 2.39 2.45 2jmoA5 GLN 22 HE21 0.01 0.02 0.01 -0.04 6.97 6.97 2jmoA5 GLN 22 HE22 0.01 -0.01 0.02 -0.04 7.69 7.66 2jmoA5 MET 23 H 0.03 0.00 -0.20 -0.55 8.47 7.75 2jmoA5 MET 23 HA 0.03 0.06 0.50 -0.75 4.52 4.36 2jmoA5 MET 23 HB2 0.04 0.04 0.09 -0.04 2.15 2.27 2jmoA5 MET 23 HB3 0.05 0.23 -0.03 -0.04 2.03 2.23 2jmoA5 MET 23 HG2 0.04 -0.04 -0.16 -0.04 2.63 2.43 2jmoA5 MET 23 HG3 0.04 -0.01 -0.15 -0.04 2.56 2.41 2jmoA5 MET 23 HE3 0.06 0.01 -0.20 -0.04 2.10 1.93 2jmoA5 GLY 24 H 0.04 0.12 0.00 -0.55 8.43 8.05 2jmoA5 GLY 24 HA2 0.04 0.21 0.75 -0.51 4.01 4.50 2jmoA5 GLY 24 HA3 0.03 -0.06 0.32 -0.51 4.01 3.79 2jmoA5 GLY 25 H 0.04 0.08 0.11 -0.55 8.43 8.11 2jmoA5 GLY 25 HA2 0.05 0.03 0.32 -0.51 4.01 3.90 2jmoA5 GLY 25 HA3 0.03 -0.01 0.32 -0.51 4.01 3.84 2jmoA5 VAL 26 H 0.06 0.36 0.29 -0.55 8.24 8.40 2jmoA5 VAL 26 HA 0.02 0.06 0.68 -0.75 4.13 4.14 2jmoA5 VAL 26 HB 0.09 0.11 -0.05 -0.04 2.12 2.22 2jmoA5 VAL 26 HG13 0.29 -0.01 -0.01 -0.04 0.97 1.20 2jmoA5 VAL 26 HG23 -0.02 -0.07 0.00 -0.04 0.95 0.82 2jmoA5 LEU 27 H -0.05 0.20 0.16 -0.55 8.37 8.14 2jmoA5 LEU 27 HA -0.07 -0.00 0.96 -0.75 4.35 4.48 2jmoA5 LEU 27 HB2 -0.04 0.01 0.05 -0.04 1.64 1.63 2jmoA5 LEU 27 HB3 -0.07 0.13 -0.10 -0.04 1.64 1.55 2jmoA5 LEU 27 HG -0.03 -0.13 0.09 -0.04 1.64 1.52 2jmoA5 LEU 27 HD13 -0.02 0.02 -0.07 -0.04 0.93 0.83 2jmoA5 LEU 27 HD23 -0.04 0.06 0.00 -0.04 0.89 0.87 2jmoA5 CYS 28 H -0.13 -0.02 0.18 -0.55 8.50 7.98 2jmoA5 CYS 28 HA -0.34 0.22 0.73 -0.75 4.58 4.43 2jmoA5 CYS 28 HB2 -0.19 -0.04 0.11 -0.04 2.97 2.80 2jmoA5 CYS 28 HB3 -0.11 0.06 0.15 -0.04 2.97 3.04 2jmoA5 PRO 29 HA -0.09 0.10 0.41 -0.51 4.44 4.35 2jmoA5 PRO 29 HB2 -0.10 0.00 0.02 -0.04 2.28 2.16 2jmoA5 PRO 29 HB3 -0.09 0.05 0.12 -0.04 2.02 2.06 2jmoA5 PRO 29 HG2 -0.15 -0.02 0.04 -0.04 2.03 1.86 2jmoA5 PRO 29 HG3 -0.11 0.06 0.08 -0.04 2.03 2.02 2jmoA5 PRO 29 HD2 -0.23 -0.01 0.25 -0.04 3.68 3.65 2jmoA5 PRO 29 HD3 -0.20 0.39 0.29 -0.04 3.65 4.09 2jmoA5 ARG 30 H -0.13 -0.07 -0.35 -0.55 8.46 7.36 2jmoA5 ARG 30 HA -0.12 0.06 0.33 -0.75 4.34 3.86 2jmoA5 ARG 30 HB2 -0.08 -0.12 0.02 -0.04 1.90 1.68 2jmoA5 ARG 30 HB3 -0.06 0.14 -0.00 -0.04 1.80 1.83 2jmoA5 ARG 30 HG2 -0.07 -0.08 0.01 -0.04 1.67 1.49 2jmoA5 ARG 30 HG3 -0.16 0.07 0.04 -0.04 1.67 1.58 2jmoA5 ARG 30 HD2 -0.18 -0.10 0.02 -0.04 3.22 2.93 2jmoA5 ARG 30 HD3 -0.11 -0.02 0.03 -0.04 3.22 3.08 2jmoA5 PRO 31 HA -0.04 0.08 0.49 -0.51 4.44 4.46 2jmoA5 PRO 31 HB2 -0.03 0.04 -0.02 -0.04 2.28 2.23 2jmoA5 PRO 31 HB3 -0.04 0.04 0.12 -0.04 2.02 2.10 2jmoA5 PRO 31 HG2 -0.04 0.03 0.08 -0.04 2.03 2.07 2jmoA5 PRO 31 HG3 -0.04 0.05 0.08 -0.04 2.03 2.07 2jmoA5 PRO 31 HD2 -0.07 0.03 0.20 -0.04 3.68 3.80 2jmoA5 PRO 31 HD3 -0.08 0.15 0.19 -0.04 3.65 3.87 2jmoA5 GLY 32 H -0.03 0.15 0.16 -0.55 8.43 8.17 2jmoA5 GLY 32 HA2 -0.02 0.02 0.30 -0.51 4.01 3.79 2jmoA5 GLY 32 HA3 -0.02 0.04 0.34 -0.51 4.01 3.85 2jmoA5 CYS 33 H -0.04 0.33 -0.71 -0.55 8.50 7.53 2jmoA5 CYS 33 HA -0.02 0.16 0.93 -0.75 4.58 4.89 2jmoA5 CYS 33 HB2 -0.03 0.16 -0.18 -0.04 2.97 2.88 2jmoA5 CYS 33 HB3 -0.05 0.07 -0.09 -0.04 2.97 2.86 2jmoA5 GLY 34 H -0.02 0.26 -0.06 -0.55 8.43 8.07 2jmoA5 GLY 34 HA2 -0.03 0.21 0.77 -0.51 4.01 4.44 2jmoA5 GLY 34 HA3 -0.02 0.07 0.30 -0.51 4.01 3.85 2jmoA5 ALA 35 H -0.04 0.15 -0.45 -0.55 8.40 7.51 2jmoA5 ALA 35 HA -0.00 0.05 0.30 -0.75 4.34 3.94 2jmoA5 ALA 35 HB3 -0.03 -0.04 0.08 -0.04 1.41 1.38 2jmoA5 GLY 36 H -0.04 -0.18 -0.02 -0.55 8.43 7.64 2jmoA5 GLY 36 HA2 -0.01 0.06 0.34 -0.51 4.01 3.89 2jmoA5 GLY 36 HA3 -0.01 0.06 0.27 -0.51 4.01 3.82 2jmoA5 LEU 37 H 0.04 0.40 0.14 -0.55 8.37 8.41 2jmoA5 LEU 37 HA 0.04 0.12 0.62 -0.75 4.35 4.38 2jmoA5 LEU 37 HB2 0.06 -0.04 0.01 -0.04 1.64 1.62 2jmoA5 LEU 37 HB3 0.04 0.15 -0.06 -0.04 1.64 1.73 2jmoA5 LEU 37 HG 0.06 -0.16 -0.49 -0.04 1.64 1.01 2jmoA5 LEU 37 HD13 0.19 0.00 -0.36 -0.04 0.93 0.71 2jmoA5 LEU 37 HD23 0.06 0.04 -0.30 -0.04 0.89 0.65 2jmoA5 LEU 38 H 0.05 0.12 0.09 -0.55 8.37 8.08 2jmoA5 LEU 38 HA 0.06 0.13 0.56 -0.75 4.35 4.35 2jmoA5 LEU 38 HB2 0.03 -0.05 0.13 -0.04 1.64 1.71 2jmoA5 LEU 38 HB3 0.03 0.12 -0.07 -0.04 1.64 1.68 2jmoA5 LEU 38 HG 0.02 0.01 -0.00 -0.04 1.64 1.62 2jmoA5 LEU 38 HD13 0.03 0.02 -0.03 -0.04 0.93 0.91 2jmoA5 LEU 38 HD23 0.03 -0.04 -0.11 -0.04 0.89 0.72 2jmoA5 PRO 39 HA 0.01 -0.04 0.35 -0.51 4.44 4.26 2jmoA5 PRO 39 HB2 -0.05 0.04 -0.06 -0.04 2.28 2.17 2jmoA5 PRO 39 HB3 0.03 -0.04 -0.00 -0.04 2.02 1.96 2jmoA5 PRO 39 HG2 0.04 0.06 0.05 -0.04 2.03 2.14 2jmoA5 PRO 39 HG3 0.11 0.20 0.04 -0.04 2.03 2.33 2jmoA5 PRO 39 HD2 0.06 -0.12 -0.05 -0.04 3.68 3.53 2jmoA5 PRO 39 HD3 0.13 0.28 0.17 -0.04 3.65 4.19 2jmoA5 GLU 40 H -0.06 0.00 0.15 -0.55 8.60 8.14 2jmoA5 GLU 40 HA -0.01 0.12 0.36 -0.75 4.29 4.00 2jmoA5 GLU 40 HB2 -0.06 0.00 0.22 -0.04 2.09 2.22 2jmoA5 GLU 40 HB3 -0.03 -0.10 0.12 -0.04 1.99 1.94 2jmoA5 GLU 40 HG2 -0.01 0.03 0.13 -0.04 2.34 2.44 2jmoA5 GLU 40 HG3 -0.02 -0.02 0.13 -0.04 2.34 2.39 2jmoA5 PRO 41 HA -0.00 0.15 0.39 -0.51 4.44 4.48 2jmoA5 PRO 41 HB2 -0.00 0.00 0.10 -0.04 2.28 2.34 2jmoA5 PRO 41 HB3 -0.00 0.05 0.13 -0.04 2.02 2.16 2jmoA5 PRO 41 HG2 -0.01 0.01 0.01 -0.04 2.03 2.00 2jmoA5 PRO 41 HG3 -0.00 0.05 0.08 -0.04 2.03 2.11 2jmoA5 PRO 41 HD2 -0.01 0.07 0.23 -0.04 3.68 3.93 2jmoA5 PRO 41 HD3 -0.00 0.16 0.18 -0.04 3.65 3.95 2jmoA5 ASP 42 H -0.02 0.10 -0.87 -0.55 8.40 7.06 2jmoA5 ASP 42 HA -0.01 0.13 0.74 -0.75 4.63 4.74 2jmoA5 ASP 42 HB2 -0.01 0.03 -0.15 -0.04 2.71 2.54 2jmoA5 ASP 42 HB3 -0.00 -0.09 -0.06 -0.04 2.70 2.50 2jmoA5 GLN 43 H -0.00 0.22 0.11 -0.55 8.47 8.25 2jmoA5 GLN 43 HA -0.05 0.11 0.51 -0.75 4.36 4.18 2jmoA5 GLN 43 HB2 -0.01 0.00 0.16 -0.04 2.15 2.26 2jmoA5 GLN 43 HB3 -0.01 -0.09 0.15 -0.04 2.02 2.03 2jmoA5 GLN 43 HG2 0.01 0.05 0.09 -0.04 2.40 2.51 2jmoA5 GLN 43 HG3 0.01 -0.06 0.14 -0.04 2.39 2.43 2jmoA5 GLN 43 HE21 -0.06 0.09 -0.11 -0.04 6.97 6.85 2jmoA5 GLN 43 HE22 0.01 0.08 -0.62 -0.04 7.69 7.11 2jmoA5 ARG 44 H 0.02 0.02 -0.21 -0.55 8.46 7.73 2jmoA5 ARG 44 HA 0.09 0.05 0.31 -0.75 4.34 4.03 2jmoA5 ARG 44 HB2 0.05 0.05 0.03 -0.04 1.90 1.99 2jmoA5 ARG 44 HB3 0.02 -0.03 0.08 -0.04 1.80 1.83 2jmoA5 ARG 44 HG2 0.01 -0.13 -0.16 -0.04 1.67 1.35 2jmoA5 ARG 44 HG3 0.01 0.07 -0.20 -0.04 1.67 1.52 2jmoA5 ARG 44 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 2jmoA5 ARG 44 HD3 0.00 0.00 -0.04 -0.04 3.22 3.14 2jmoA5 LYS 45 H 0.01 0.13 -0.71 -0.55 8.42 7.30 2jmoA5 LYS 45 HA -0.05 0.11 0.61 -0.75 4.32 4.23 2jmoA5 LYS 45 HB2 -0.02 -0.07 -0.20 -0.04 1.87 1.54 2jmoA5 LYS 45 HB3 -0.06 -0.04 0.03 -0.04 1.79 1.68 2jmoA5 LYS 45 HG2 -0.20 0.06 0.15 -0.04 1.46 1.44 2jmoA5 LYS 45 HG3 -0.06 0.01 -0.06 -0.04 1.46 1.31 2jmoA5 LYS 45 HD2 -0.09 0.01 -0.02 -0.04 1.69 1.54 2jmoA5 LYS 45 HD3 -0.08 -0.03 -0.04 -0.04 1.68 1.49 2jmoA5 LYS 45 HE2 -0.12 -0.06 -0.09 -0.04 2.99 2.69 2jmoA5 LYS 45 HE3 -0.24 0.01 -0.03 -0.04 2.99 2.69 2jmoA5 VAL 46 H -0.11 0.30 0.13 -0.55 8.24 8.01 2jmoA5 VAL 46 HA -0.15 0.16 1.04 -0.75 4.13 4.42 2jmoA5 VAL 46 HB -0.49 0.31 0.22 -0.04 2.12 2.12 2jmoA5 VAL 46 HG13 -1.14 -0.03 -0.25 -0.04 0.97 -0.50 2jmoA5 VAL 46 HG23 -0.19 0.01 0.00 -0.04 0.95 0.73 2jmoA5 THR 47 H -0.06 0.25 0.14 -0.55 8.28 8.06 2jmoA5 THR 47 HA 0.06 0.10 0.80 -0.75 4.39 4.60 2jmoA5 THR 47 HB 0.02 -0.05 0.12 -0.04 4.32 4.37 2jmoA5 THR 47 HG23 0.02 -0.02 -0.01 -0.04 1.22 1.17 2jmoA5 CYS 48 H 0.28 0.20 0.05 -0.55 8.50 8.48 2jmoA5 CYS 48 HA 0.38 0.20 0.30 -0.75 4.58 4.71 2jmoA5 CYS 48 HB2 -0.07 0.06 0.04 -0.04 2.97 2.95 2jmoA5 CYS 48 HB3 0.21 0.14 0.09 -0.04 2.97 3.37 2jmoA5 GLU 49 H 0.10 -0.12 -0.71 -0.55 8.60 7.33 2jmoA5 GLU 49 HA 0.04 0.13 0.21 -0.75 4.29 3.92 2jmoA5 GLU 49 HB2 0.03 -0.05 0.08 -0.04 2.09 2.12 2jmoA5 GLU 49 HB3 0.04 -0.13 0.03 -0.04 1.99 1.89 2jmoA5 GLU 49 HG2 0.02 0.04 -0.21 -0.04 2.34 2.14 2jmoA5 GLU 49 HG3 0.02 0.07 -0.45 -0.04 2.34 1.95 2jmoA5 GLY 50 H 0.04 0.02 -0.13 -0.55 8.43 7.82 2jmoA5 GLY 50 HA2 0.03 0.04 0.31 -0.51 4.01 3.88 2jmoA5 GLY 50 HA3 0.04 0.02 0.41 -0.51 4.01 3.97 2jmoA5 GLY 51 H 0.02 0.02 0.29 -0.55 8.43 8.21 2jmoA5 GLY 51 HA2 0.01 0.14 0.47 -0.51 4.01 4.12 2jmoA5 GLY 51 HA3 0.01 0.03 0.26 -0.51 4.01 3.80 2jmoA5 ASN 52 H 0.02 -0.02 0.20 -0.55 8.53 8.19 2jmoA5 ASN 52 HA 0.01 0.05 0.39 -0.75 4.76 4.46 2jmoA5 ASN 52 HB2 0.01 -0.10 0.19 -0.04 2.88 2.94 2jmoA5 ASN 52 HB3 0.01 0.07 0.07 -0.04 2.79 2.90 2jmoA5 ASN 52 HD21 0.01 0.08 0.08 -0.04 7.03 7.16 2jmoA5 ASN 52 HD22 0.02 -0.01 0.09 -0.04 7.74 7.79 2jmoA5 GLY 53 H 0.01 -0.07 -0.02 -0.55 8.43 7.81 2jmoA5 GLY 53 HA2 0.01 0.12 0.26 -0.51 4.01 3.88 2jmoA5 GLY 53 HA3 0.01 0.06 0.49 -0.51 4.01 4.06 2jmoA5 LEU 54 H 0.01 0.07 0.14 -0.55 8.37 8.05 2jmoA5 LEU 54 HA 0.01 0.23 0.81 -0.75 4.35 4.65 2jmoA5 LEU 54 HB2 0.01 0.08 0.04 -0.04 1.64 1.74 2jmoA5 LEU 54 HB3 0.01 -0.21 0.08 -0.04 1.64 1.48 2jmoA5 LEU 54 HG 0.00 0.19 -0.30 -0.04 1.64 1.49 2jmoA5 LEU 54 HD13 0.01 0.02 -0.12 -0.04 0.93 0.80 2jmoA5 LEU 54 HD23 -0.00 -0.01 -0.12 -0.04 0.89 0.71 2jmoA5 GLY 55 H 0.01 0.09 -0.03 -0.55 8.43 7.96 2jmoA5 GLY 55 HA2 0.04 -0.12 0.04 -0.51 4.01 3.45 2jmoA5 GLY 55 HA3 0.03 0.21 0.77 -0.51 4.01 4.51 2jmoA5 CYS 56 H 0.03 0.09 0.07 -0.55 8.50 8.15 2jmoA5 CYS 56 HA 0.02 0.19 0.41 -0.75 4.58 4.44 2jmoA5 CYS 56 HB2 0.02 0.09 -0.00 -0.04 2.97 3.05 2jmoA5 CYS 56 HB3 0.00 0.08 0.07 -0.04 2.97 3.08 2jmoA5 GLY 57 H 0.08 -0.18 -0.16 -0.55 8.43 7.61 2jmoA5 GLY 57 HA2 0.04 -0.01 0.16 -0.51 4.01 3.69 2jmoA5 GLY 57 HA3 0.05 0.32 0.88 -0.51 4.01 4.75 2jmoA5 PHE 58 H 0.17 -0.12 0.02 -0.55 8.34 7.87 2jmoA5 PHE 58 HA 0.01 0.21 0.84 -0.75 4.62 4.92 2jmoA5 PHE 58 HB2 0.01 0.08 -0.20 -0.04 3.15 3.00 2jmoA5 PHE 58 HB3 0.02 -0.10 0.11 -0.04 3.06 3.06 2jmoA5 PHE 58 HD2 0.05 -0.02 -0.13 -0.04 7.28 7.14 2jmoA5 PHE 58 HE2 0.06 -0.15 0.06 -0.04 7.38 7.32 2jmoA5 PHE 58 HZ 0.06 0.03 0.01 -0.04 7.32 7.38 2jmoA5 ALA 59 H -0.25 0.16 0.09 -0.55 8.40 7.86 2jmoA5 ALA 59 HA 0.17 0.02 0.68 -0.75 4.34 4.46 2jmoA5 ALA 59 HB3 -0.25 -0.02 0.04 -0.04 1.41 1.14 2jmoA5 PHE 60 H -0.08 0.40 0.31 -0.55 8.34 8.42 2jmoA5 PHE 60 HA 0.22 0.04 0.90 -0.75 4.62 5.02 2jmoA5 PHE 60 HB2 0.08 0.15 -0.14 -0.04 3.15 3.19 2jmoA5 PHE 60 HB3 0.17 0.00 -0.18 -0.04 3.06 3.01 2jmoA5 PHE 60 HD2 0.07 0.02 -0.19 -0.04 7.28 7.13 2jmoA5 PHE 60 HE2 0.03 -0.03 -0.32 -0.04 7.38 7.02 2jmoA5 PHE 60 HZ 0.03 0.06 -0.28 -0.04 7.32 7.09 2jmoA5 CYS 61 H 0.17 0.87 0.11 -0.55 8.50 9.09 2jmoA5 CYS 61 HA -0.02 0.22 0.94 -0.75 4.58 4.96 2jmoA5 CYS 61 HB2 -0.17 0.08 -0.01 -0.04 2.97 2.83 2jmoA5 CYS 61 HB3 -0.17 0.03 0.09 -0.04 2.97 2.88 2jmoA5 ARG 62 H -0.10 0.24 0.15 -0.55 8.46 8.20 2jmoA5 ARG 62 HA 0.08 0.17 0.36 -0.75 4.34 4.19 2jmoA5 ARG 62 HB2 -0.00 0.19 -0.02 -0.04 1.90 2.02 2jmoA5 ARG 62 HB3 -0.14 -0.04 -0.01 -0.04 1.80 1.57 2jmoA5 ARG 62 HG2 -0.05 -0.05 -0.38 -0.04 1.67 1.16 2jmoA5 ARG 62 HG3 -0.01 -0.15 -0.20 -0.04 1.67 1.26 2jmoA5 ARG 62 HD2 0.01 0.19 -0.16 -0.04 3.22 3.22 2jmoA5 ARG 62 HD3 -0.01 0.37 -0.18 -0.04 3.22 3.35 2jmoA5 GLU 63 H 0.01 -0.07 -0.27 -0.55 8.60 7.73 2jmoA5 GLU 63 HA 0.03 0.14 0.51 -0.75 4.29 4.22 2jmoA5 GLU 63 HB2 0.03 -0.13 0.13 -0.04 2.09 2.08 2jmoA5 GLU 63 HB3 0.05 0.06 -0.03 -0.04 1.99 2.03 2jmoA5 GLU 63 HG2 0.02 -0.03 0.07 -0.04 2.34 2.36 2jmoA5 GLU 63 HG3 0.02 -0.03 0.07 -0.04 2.34 2.35 2jmoA5 CYS 64 H 0.03 0.01 -0.16 -0.55 8.50 7.83 2jmoA5 CYS 64 HA 0.04 0.33 0.89 -0.75 4.58 5.08 2jmoA5 CYS 64 HB2 0.02 0.05 0.13 -0.04 2.97 3.13 2jmoA5 CYS 64 HB3 0.08 0.01 -0.01 -0.04 2.97 3.01 2jmoA5 LYS 65 H 0.06 -0.02 -0.40 -0.55 8.42 7.51 2jmoA5 LYS 65 HA 0.22 0.02 0.27 -0.75 4.32 4.08 2jmoA5 LYS 65 HB2 0.06 -0.05 0.20 -0.04 1.87 2.04 2jmoA5 LYS 65 HB3 0.10 0.06 -0.02 -0.04 1.79 1.89 2jmoA5 LYS 65 HG2 0.04 -0.09 -0.81 -0.04 1.46 0.56 2jmoA5 LYS 65 HG3 0.02 0.20 -0.33 -0.04 1.46 1.32 2jmoA5 LYS 65 HD2 0.04 0.03 -0.04 -0.04 1.69 1.67 2jmoA5 LYS 65 HD3 0.03 -0.01 -0.12 -0.04 1.68 1.54 2jmoA5 LYS 65 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 2jmoA5 LYS 65 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.92 2jmoA5 GLU 66 H 0.02 -0.05 -0.52 -0.55 8.60 7.50 2jmoA5 GLU 66 HA 0.01 0.22 0.92 -0.75 4.29 4.68 2jmoA5 GLU 66 HB2 -0.07 -0.01 -0.05 -0.04 2.09 1.91 2jmoA5 GLU 66 HB3 -0.09 0.02 0.03 -0.04 1.99 1.91 2jmoA5 GLU 66 HG2 -0.02 0.16 -0.04 -0.04 2.34 2.39 2jmoA5 GLU 66 HG3 -0.03 -0.03 0.02 -0.04 2.34 2.27 2jmoA5 ALA 67 H 0.01 0.14 0.12 -0.55 8.40 8.12 2jmoA5 ALA 67 HA 0.32 0.04 0.39 -0.75 4.34 4.34 2jmoA5 ALA 67 HB3 0.11 0.02 0.04 -0.04 1.41 1.55 2jmoA5 TYR 68 H 0.50 0.28 0.24 -0.55 8.29 8.76 2jmoA5 TYR 68 HA 0.00 -0.05 0.28 -0.75 4.56 4.04 2jmoA5 TYR 68 HB2 -0.08 0.25 -0.05 -0.04 3.06 3.14 2jmoA5 TYR 68 HB3 -0.14 -0.03 0.11 -0.04 2.98 2.88 2jmoA5 TYR 68 HD2 -0.05 -0.03 -0.30 -0.04 7.15 6.74 2jmoA5 TYR 68 HE2 -0.03 0.08 -0.14 -0.04 6.85 6.72 2jmoA5 HIS 69 H -0.20 0.08 0.19 -0.55 8.41 7.94 2jmoA5 HIS 69 HA 0.01 0.12 0.74 -0.75 4.63 4.75 2jmoA5 HIS 69 HB2 -0.02 0.04 -0.11 -0.04 3.26 3.14 2jmoA5 HIS 69 HB3 0.01 0.05 -0.02 -0.04 3.20 3.19 2jmoA5 HIS 69 HD2 -0.00 0.05 -0.09 -0.04 6.97 6.89 2jmoA5 HIS 69 HE1 -0.09 -0.15 -0.06 -0.04 7.75 7.41 2jmoA5 GLU 70 H 0.06 0.15 0.10 -0.55 8.60 8.37 2jmoA5 GLU 70 HA -0.01 0.05 0.45 -0.75 4.29 4.03 2jmoA5 GLU 70 HB2 -0.05 -0.01 0.18 -0.04 2.09 2.17 2jmoA5 GLU 70 HB3 0.00 0.02 -0.00 -0.04 1.99 1.97 2jmoA5 GLU 70 HG2 0.05 0.01 -0.00 -0.04 2.34 2.36 2jmoA5 GLU 70 HG3 0.06 0.02 -0.01 -0.04 2.34 2.37 2jmoA5 GLY 71 H -0.06 0.19 0.12 -0.55 8.43 8.13 2jmoA5 GLY 71 HA2 -0.01 -0.04 0.30 -0.51 4.01 3.75 2jmoA5 GLY 71 HA3 -0.05 0.25 0.86 -0.51 4.01 4.56 2jmoA5 GLU 72 H -0.27 0.54 0.04 -0.55 8.60 8.36 2jmoA5 GLU 72 HA -0.22 0.00 0.37 -0.75 4.29 3.69 2jmoA5 GLU 72 HB2 -0.08 0.13 -0.43 -0.04 2.09 1.67 2jmoA5 GLU 72 HB3 -0.08 -0.36 -0.04 -0.04 1.99 1.47 2jmoA5 GLU 72 HG2 -0.05 -0.14 0.19 -0.04 2.34 2.30 2jmoA5 GLU 72 HG3 -0.05 0.15 0.19 -0.04 2.34 2.58 2jmoA5 CYS 73 H -0.07 0.10 0.09 -0.55 8.50 8.08 2jmoA5 CYS 73 HA 0.05 0.08 0.27 -0.75 4.58 4.23 2jmoA5 CYS 73 HB2 0.03 -0.02 0.03 -0.04 2.97 2.97 2jmoA5 CYS 73 HB3 0.08 0.09 -0.01 -0.04 2.97 3.10 2jmoA5 SER 74 H -0.04 -0.06 -0.29 -0.55 8.46 7.52 2jmoA5 SER 74 HA -0.00 0.14 0.52 -0.75 4.49 4.39 2jmoA5 SER 74 HB2 -0.02 -0.09 0.05 -0.04 3.95 3.86 2jmoA5 SER 74 HB3 -0.00 0.04 -0.02 -0.04 3.93 3.91 2jmoA5 ALA 75 H -0.05 -0.09 -0.15 -0.55 8.40 7.56 2jmoA5 ALA 75 HA -0.03 0.05 0.48 -0.75 4.34 4.08 2jmoA5 ALA 75 HB3 -0.04 -0.01 -0.03 -0.04 1.41 1.29 2jmoA5 VAL 76 H -0.03 0.14 0.22 -0.55 8.24 8.02 2jmoA5 VAL 76 HA -0.02 0.18 0.88 -0.75 4.13 4.42 2jmoA5 VAL 76 HB -0.00 -0.03 0.08 -0.04 2.12 2.13 2jmoA5 VAL 76 HG13 0.05 -0.04 -0.23 -0.04 0.97 0.70 2jmoA5 VAL 76 HG23 -0.01 0.05 -0.10 -0.04 0.95 0.85 2jmoA5 PHE 77 H 0.15 0.19 0.15 -0.55 8.34 8.27 2jmoA5 PHE 77 HA -0.02 0.08 0.67 -0.75 4.62 4.60 2jmoA5 PHE 77 HB2 -0.02 0.11 0.07 -0.04 3.15 3.27 2jmoA5 PHE 77 HB3 -0.00 -0.04 0.14 -0.04 3.06 3.12 2jmoA5 PHE 77 HD2 -0.00 -0.07 -0.46 -0.04 7.28 6.71 2jmoA5 PHE 77 HE2 0.00 -0.02 -0.14 -0.04 7.38 7.18 2jmoA5 PHE 77 HZ 0.00 0.01 -0.02 -0.04 7.32 7.27 2jmoA5 GLU 78 H -0.43 0.19 0.16 -0.55 8.60 7.97 2jmoA5 GLU 78 HA 0.08 0.17 0.87 -0.75 4.29 4.66 2jmoA5 GLU 78 HB2 -0.03 -0.08 0.03 -0.04 2.09 1.97 2jmoA5 GLU 78 HB3 -0.05 0.09 -0.02 -0.04 1.99 1.96 2jmoA5 GLU 78 HG2 -0.17 0.09 0.06 -0.04 2.34 2.28 2jmoA5 GLU 78 HG3 -0.24 0.01 -0.01 -0.04 2.34 2.06 2jmoA5 ALA 79 H 0.11 0.15 0.12 -0.55 8.40 8.24 2jmoA5 ALA 79 HA 0.26 0.09 0.34 -0.75 4.34 4.28 2jmoA5 ALA 79 HB3 0.07 0.00 0.09 -0.04 1.41 1.54 2jmoA5 SER 80 H 0.01 0.00 -0.24 -0.55 8.46 7.68 2jmoA5 SER 80 HA 0.01 0.16 0.34 -0.75 4.49 4.23 2jmoA5 SER 80 HB2 -0.01 -0.03 0.03 -0.04 3.95 3.89 2jmoA5 SER 80 HB3 -0.02 0.04 0.04 -0.04 3.93 3.94