============================================================================= 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 -14.349 29.608 -41.032 -99.200 -91.000 TYR 8 0.840 -12.700 47.720 -48.570 -99.200 -91.000 TYR 11 0.840 -15.844 54.423 -52.994 -99.200 -91.000 TYR 14 0.840 -22.337 60.188 -42.049 -99.200 -91.000 PHE 58 1.000 -37.414 60.421 -14.608 -99.200 -91.000 PHE 60 1.000 -33.330 58.643 -22.189 -99.200 -91.000 TYR 68 0.840 -32.577 54.729 -14.036 -99.200 -91.000 HIS 69 0.900 -36.660 50.193 -16.063 -99.200 -91.000 PHE 77 1.000 -43.832 51.679 -11.909 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmoA2 GLY 1 HA2 -0.08 -0.03 0.20 -0.51 4.01 3.59 2jmoA2 GLY 1 HA3 -0.06 -0.05 0.14 -0.51 4.01 3.53 2jmoA2 HIS 2 H 0.18 0.20 0.09 -0.55 8.41 8.33 2jmoA2 HIS 2 HA 0.00 0.16 0.93 -0.75 4.63 4.96 2jmoA2 HIS 2 HB2 -0.00 0.01 0.04 -0.04 3.26 3.27 2jmoA2 HIS 2 HB3 -0.00 -0.09 0.08 -0.04 3.20 3.15 2jmoA2 HIS 2 HD2 -0.00 -0.02 0.00 -0.04 6.97 6.90 2jmoA2 HIS 2 HE1 -0.00 0.01 -0.03 -0.04 7.75 7.68 2jmoA2 MET 3 H 0.07 0.12 0.12 -0.55 8.47 8.24 2jmoA2 MET 3 HA 0.03 0.10 0.34 -0.75 4.52 4.24 2jmoA2 MET 3 HB2 0.03 -0.00 0.13 -0.04 2.15 2.26 2jmoA2 MET 3 HB3 0.04 -0.05 0.00 -0.04 2.03 1.98 2jmoA2 MET 3 HG2 0.02 0.01 -0.07 -0.04 2.63 2.56 2jmoA2 MET 3 HG3 0.02 0.04 0.05 -0.04 2.56 2.64 2jmoA2 MET 3 HE3 0.02 -0.00 -0.01 -0.04 2.10 2.07 2jmoA2 GLY 4 H 0.06 -0.07 -0.26 -0.55 8.43 7.62 2jmoA2 GLY 4 HA2 0.02 -0.01 0.23 -0.51 4.01 3.75 2jmoA2 GLY 4 HA3 0.02 0.27 0.88 -0.51 4.01 4.67 2jmoA2 GLU 5 H -0.00 0.07 0.09 -0.55 8.60 8.21 2jmoA2 GLU 5 HA -0.00 0.03 0.44 -0.75 4.29 4.00 2jmoA2 GLU 5 HB2 -0.02 0.04 0.04 -0.04 2.09 2.11 2jmoA2 GLU 5 HB3 -0.01 -0.03 0.13 -0.04 1.99 2.04 2jmoA2 GLU 5 HG2 -0.03 -0.04 0.17 -0.04 2.34 2.40 2jmoA2 GLU 5 HG3 -0.03 0.03 0.04 -0.04 2.34 2.34 2jmoA2 GLU 6 H -0.02 0.25 0.32 -0.55 8.60 8.61 2jmoA2 GLU 6 HA -0.03 0.05 0.50 -0.75 4.29 4.05 2jmoA2 GLU 6 HB2 -0.00 0.13 -0.24 -0.04 2.09 1.94 2jmoA2 GLU 6 HB3 -0.01 0.03 0.04 -0.04 1.99 2.00 2jmoA2 GLU 6 HG2 -0.02 0.22 0.24 -0.04 2.34 2.74 2jmoA2 GLU 6 HG3 -0.01 -0.02 -0.10 -0.04 2.34 2.18 2jmoA2 GLN 7 H -0.06 0.18 0.18 -0.55 8.47 8.22 2jmoA2 GLN 7 HA -0.24 0.22 0.88 -0.75 4.36 4.46 2jmoA2 GLN 7 HB2 -0.39 0.00 0.09 -0.04 2.15 1.82 2jmoA2 GLN 7 HB3 -0.17 0.02 -0.14 -0.04 2.02 1.69 2jmoA2 GLN 7 HG2 -0.10 -0.05 -0.22 -0.04 2.40 1.98 2jmoA2 GLN 7 HG3 -0.15 0.05 -0.19 -0.04 2.39 2.07 2jmoA2 GLN 7 HE21 -0.05 -0.00 -0.08 -0.04 6.97 6.79 2jmoA2 GLN 7 HE22 -0.04 0.01 -0.04 -0.04 7.69 7.58 2jmoA2 TYR 8 H -0.94 0.19 0.12 -0.55 8.29 7.12 2jmoA2 TYR 8 HA -0.04 0.12 0.94 -0.75 4.56 4.82 2jmoA2 TYR 8 HB2 -0.10 0.07 -0.05 -0.04 3.06 2.93 2jmoA2 TYR 8 HB3 -0.05 0.04 0.01 -0.04 2.98 2.94 2jmoA2 TYR 8 HD2 -0.09 0.03 0.02 -0.04 7.15 7.07 2jmoA2 TYR 8 HE2 -0.04 0.02 0.03 -0.04 6.85 6.82 2jmoA2 ASN 9 H 0.02 0.09 0.16 -0.55 8.53 8.25 2jmoA2 ASN 9 HA -0.02 0.23 0.88 -0.75 4.76 5.09 2jmoA2 ASN 9 HB2 -0.01 -0.00 -0.01 -0.04 2.88 2.81 2jmoA2 ASN 9 HB3 0.01 0.02 -0.05 -0.04 2.79 2.72 2jmoA2 ASN 9 HD21 -0.02 -0.01 -0.08 -0.04 7.03 6.87 2jmoA2 ASN 9 HD22 -0.01 0.01 -0.04 -0.04 7.74 7.66 2jmoA2 ARG 10 H 0.02 -0.05 0.13 -0.55 8.46 8.01 2jmoA2 ARG 10 HA 0.05 0.03 0.44 -0.75 4.34 4.11 2jmoA2 ARG 10 HB2 0.02 -0.07 0.17 -0.04 1.90 1.98 2jmoA2 ARG 10 HB3 0.03 0.09 -0.04 -0.04 1.80 1.84 2jmoA2 ARG 10 HG2 0.02 0.02 0.01 -0.04 1.67 1.69 2jmoA2 ARG 10 HG3 0.03 0.04 0.04 -0.04 1.67 1.75 2jmoA2 ARG 10 HD2 0.02 0.02 0.00 -0.04 3.22 3.22 2jmoA2 ARG 10 HD3 0.02 -0.11 0.09 -0.04 3.22 3.18 2jmoA2 TYR 11 H 0.16 0.10 0.23 -0.55 8.29 8.22 2jmoA2 TYR 11 HA 0.04 0.12 0.61 -0.75 4.56 4.57 2jmoA2 TYR 11 HB2 0.03 0.04 0.15 -0.04 3.06 3.23 2jmoA2 TYR 11 HB3 0.02 0.01 0.03 -0.04 2.98 3.00 2jmoA2 TYR 11 HD2 0.03 -0.10 0.09 -0.04 7.15 7.13 2jmoA2 TYR 11 HE2 0.03 -0.00 0.02 -0.04 6.85 6.85 2jmoA2 GLN 12 H 0.39 0.12 0.14 -0.55 8.47 8.57 2jmoA2 GLN 12 HA 0.14 0.04 0.33 -0.75 4.36 4.12 2jmoA2 GLN 12 HB2 0.09 0.22 -0.09 -0.04 2.15 2.33 2jmoA2 GLN 12 HB3 0.08 0.01 0.19 -0.04 2.02 2.27 2jmoA2 GLN 12 HG2 0.08 -0.09 -0.11 -0.04 2.40 2.23 2jmoA2 GLN 12 HG3 0.04 0.01 -0.06 -0.04 2.39 2.35 2jmoA2 GLN 12 HE21 0.02 -0.00 0.00 -0.04 6.97 6.95 2jmoA2 GLN 12 HE22 0.03 0.00 0.01 -0.04 7.69 7.69 2jmoA2 GLN 13 H 0.10 -0.02 -0.15 -0.55 8.47 7.85 2jmoA2 GLN 13 HA 0.09 0.06 0.25 -0.75 4.36 4.00 2jmoA2 GLN 13 HB2 0.01 0.08 -0.00 -0.04 2.15 2.20 2jmoA2 GLN 13 HB3 0.01 -0.02 0.03 -0.04 2.02 2.00 2jmoA2 GLN 13 HG2 0.03 0.07 -0.65 -0.04 2.40 1.81 2jmoA2 GLN 13 HG3 0.04 -0.16 -0.06 -0.04 2.39 2.16 2jmoA2 GLN 13 HE21 -0.01 -0.03 -0.11 -0.04 6.97 6.78 2jmoA2 GLN 13 HE22 -0.04 0.02 -0.06 -0.04 7.69 7.57 2jmoA2 TYR 14 H 0.16 -0.03 0.12 -0.55 8.29 7.98 2jmoA2 TYR 14 HA 0.01 0.26 0.92 -0.75 4.56 4.99 2jmoA2 TYR 14 HB2 0.01 0.03 0.05 -0.04 3.06 3.10 2jmoA2 TYR 14 HB3 0.01 -0.04 -0.01 -0.04 2.98 2.89 2jmoA2 TYR 14 HD2 0.01 0.07 -0.05 -0.04 7.15 7.13 2jmoA2 TYR 14 HE2 0.01 -0.01 0.01 -0.04 6.85 6.82 2jmoA2 GLY 15 H 0.10 -0.03 0.01 -0.55 8.43 7.96 2jmoA2 GLY 15 HA2 0.01 0.03 0.31 -0.51 4.01 3.85 2jmoA2 GLY 15 HA3 0.00 0.24 0.79 -0.51 4.01 4.54 2jmoA2 ALA 16 H 0.09 0.23 -0.05 -0.55 8.40 8.12 2jmoA2 ALA 16 HA 0.04 0.19 0.91 -0.75 4.34 4.72 2jmoA2 ALA 16 HB3 0.04 0.02 -0.05 -0.04 1.41 1.37 2jmoA2 GLU 17 H 0.03 0.23 0.09 -0.55 8.60 8.41 2jmoA2 GLU 17 HA 0.03 0.17 0.94 -0.75 4.29 4.68 2jmoA2 GLU 17 HB2 0.03 -0.04 -0.00 -0.04 2.09 2.03 2jmoA2 GLU 17 HB3 0.02 0.03 -0.03 -0.04 1.99 1.97 2jmoA2 GLU 17 HG2 0.01 0.05 -0.07 -0.04 2.34 2.28 2jmoA2 GLU 17 HG3 0.01 0.04 0.03 -0.04 2.34 2.38 2jmoA2 GLU 18 H 0.02 0.19 0.07 -0.55 8.60 8.34 2jmoA2 GLU 18 HA 0.02 0.05 0.49 -0.75 4.29 4.09 2jmoA2 GLU 18 HB2 0.01 0.01 0.17 -0.04 2.09 2.24 2jmoA2 GLU 18 HB3 0.01 0.02 -0.01 -0.04 1.99 1.98 2jmoA2 GLU 18 HG2 0.02 0.01 -0.08 -0.04 2.34 2.24 2jmoA2 GLU 18 HG3 0.03 -0.03 -0.08 -0.04 2.34 2.21 2jmoA2 CYS 19 H 0.01 0.25 0.15 -0.55 8.50 8.36 2jmoA2 CYS 19 HA 0.01 0.15 0.93 -0.75 4.58 4.92 2jmoA2 CYS 19 HB2 0.01 0.04 -0.10 -0.04 2.97 2.88 2jmoA2 CYS 19 HB3 0.01 0.02 0.13 -0.04 2.97 3.09 2jmoA2 VAL 20 H 0.01 0.19 0.04 -0.55 8.24 7.93 2jmoA2 VAL 20 HA 0.01 0.07 0.31 -0.75 4.13 3.76 2jmoA2 VAL 20 HB 0.01 0.15 0.04 -0.04 2.12 2.28 2jmoA2 VAL 20 HG13 0.01 0.01 0.06 -0.04 0.97 1.01 2jmoA2 VAL 20 HG23 0.01 -0.00 -0.06 -0.04 0.95 0.85 2jmoA2 LEU 21 H 0.01 0.01 -0.23 -0.55 8.37 7.61 2jmoA2 LEU 21 HA 0.01 0.10 0.53 -0.75 4.35 4.24 2jmoA2 LEU 21 HB2 0.02 0.01 -0.01 -0.04 1.64 1.62 2jmoA2 LEU 21 HB3 0.02 0.01 -0.10 -0.04 1.64 1.53 2jmoA2 LEU 21 HG 0.02 -0.01 -0.05 -0.04 1.64 1.55 2jmoA2 LEU 21 HD13 0.02 0.03 -0.03 -0.04 0.93 0.91 2jmoA2 LEU 21 HD23 0.02 -0.04 0.07 -0.04 0.89 0.90 2jmoA2 GLN 22 H 0.02 -0.01 0.16 -0.55 8.47 8.10 2jmoA2 GLN 22 HA 0.02 0.22 0.73 -0.75 4.36 4.57 2jmoA2 GLN 22 HB2 0.02 -0.15 0.21 -0.04 2.15 2.18 2jmoA2 GLN 22 HB3 0.02 0.10 0.03 -0.04 2.02 2.13 2jmoA2 GLN 22 HG2 0.01 0.08 -0.08 -0.04 2.40 2.38 2jmoA2 GLN 22 HG3 0.01 -0.01 0.05 -0.04 2.39 2.40 2jmoA2 GLN 22 HE21 0.01 0.03 -0.01 -0.04 6.97 6.96 2jmoA2 GLN 22 HE22 0.01 -0.03 0.00 -0.04 7.69 7.64 2jmoA2 MET 23 H 0.02 -0.07 0.14 -0.55 8.47 8.01 2jmoA2 MET 23 HA 0.04 0.30 0.69 -0.75 4.52 4.80 2jmoA2 MET 23 HB2 0.04 0.13 -0.03 -0.04 2.15 2.25 2jmoA2 MET 23 HB3 0.03 0.05 0.03 -0.04 2.03 2.09 2jmoA2 MET 23 HG2 0.02 0.03 -0.29 -0.04 2.63 2.36 2jmoA2 MET 23 HG3 0.02 -0.05 -0.16 -0.04 2.56 2.32 2jmoA2 MET 23 HE3 0.01 0.01 0.02 -0.04 2.10 2.10 2jmoA2 GLY 24 H 0.02 -0.14 -0.03 -0.55 8.43 7.73 2jmoA2 GLY 24 HA2 0.03 -0.01 0.30 -0.51 4.01 3.82 2jmoA2 GLY 24 HA3 0.02 -0.04 0.27 -0.51 4.01 3.75 2jmoA2 GLY 25 H 0.04 0.05 0.17 -0.55 8.43 8.15 2jmoA2 GLY 25 HA2 0.04 -0.10 0.32 -0.51 4.01 3.76 2jmoA2 GLY 25 HA3 0.03 0.15 0.72 -0.51 4.01 4.40 2jmoA2 VAL 26 H 0.06 0.16 0.02 -0.55 8.24 7.94 2jmoA2 VAL 26 HA 0.03 0.17 0.67 -0.75 4.13 4.25 2jmoA2 VAL 26 HB 0.07 0.02 0.03 -0.04 2.12 2.20 2jmoA2 VAL 26 HG13 0.11 0.05 -0.18 -0.04 0.97 0.91 2jmoA2 VAL 26 HG23 0.25 -0.03 -0.04 -0.04 0.95 1.09 2jmoA2 LEU 27 H -0.02 0.31 0.16 -0.55 8.37 8.27 2jmoA2 LEU 27 HA -0.02 -0.02 0.95 -0.75 4.35 4.50 2jmoA2 LEU 27 HB2 -0.02 -0.04 0.06 -0.04 1.64 1.59 2jmoA2 LEU 27 HB3 -0.00 0.08 -0.09 -0.04 1.64 1.59 2jmoA2 LEU 27 HG -0.02 -0.00 -0.01 -0.04 1.64 1.57 2jmoA2 LEU 27 HD13 -0.03 0.02 -0.33 -0.04 0.93 0.55 2jmoA2 LEU 27 HD23 -0.00 0.03 -0.10 -0.04 0.89 0.77 2jmoA2 CYS 28 H -0.05 -0.17 0.24 -0.55 8.50 7.98 2jmoA2 CYS 28 HA -0.15 0.28 0.72 -0.75 4.58 4.68 2jmoA2 CYS 28 HB2 -0.06 -0.11 0.20 -0.04 2.97 2.96 2jmoA2 CYS 28 HB3 -0.05 -0.05 0.13 -0.04 2.97 2.96 2jmoA2 PRO 29 HA -0.04 0.12 0.37 -0.51 4.44 4.38 2jmoA2 PRO 29 HB2 -0.04 0.03 0.02 -0.04 2.28 2.25 2jmoA2 PRO 29 HB3 -0.05 0.07 0.11 -0.04 2.02 2.12 2jmoA2 PRO 29 HG2 -0.07 -0.01 0.05 -0.04 2.03 1.95 2jmoA2 PRO 29 HG3 -0.08 0.09 0.10 -0.04 2.03 2.11 2jmoA2 PRO 29 HD2 -0.13 -0.01 0.29 -0.04 3.68 3.79 2jmoA2 PRO 29 HD3 -0.12 0.38 0.34 -0.04 3.65 4.21 2jmoA2 ARG 30 H -0.05 -0.07 -0.42 -0.55 8.46 7.37 2jmoA2 ARG 30 HA -0.03 0.15 0.38 -0.75 4.34 4.09 2jmoA2 ARG 30 HB2 -0.04 -0.14 0.04 -0.04 1.90 1.73 2jmoA2 ARG 30 HB3 -0.02 0.02 -0.10 -0.04 1.80 1.66 2jmoA2 ARG 30 HG2 -0.03 0.01 0.01 -0.04 1.67 1.61 2jmoA2 ARG 30 HG3 -0.04 0.09 0.03 -0.04 1.67 1.72 2jmoA2 ARG 30 HD2 -0.06 -0.14 0.05 -0.04 3.22 3.02 2jmoA2 ARG 30 HD3 -0.06 0.02 0.02 -0.04 3.22 3.15 2jmoA2 PRO 31 HA -0.01 0.11 0.43 -0.51 4.44 4.46 2jmoA2 PRO 31 HB2 -0.01 0.04 0.17 -0.04 2.28 2.44 2jmoA2 PRO 31 HB3 -0.01 0.06 0.14 -0.04 2.02 2.17 2jmoA2 PRO 31 HG2 -0.01 0.01 0.16 -0.04 2.03 2.15 2jmoA2 PRO 31 HG3 -0.01 0.05 0.12 -0.04 2.03 2.15 2jmoA2 PRO 31 HD2 -0.02 0.02 0.19 -0.04 3.68 3.83 2jmoA2 PRO 31 HD3 -0.02 0.21 0.22 -0.04 3.65 4.02 2jmoA2 GLY 32 H -0.01 0.33 0.18 -0.55 8.43 8.38 2jmoA2 GLY 32 HA2 -0.01 0.04 0.30 -0.51 4.01 3.83 2jmoA2 GLY 32 HA3 -0.01 0.20 0.82 -0.51 4.01 4.51 2jmoA2 CYS 33 H -0.01 0.10 -0.37 -0.55 8.50 7.67 2jmoA2 CYS 33 HA -0.00 0.05 0.25 -0.75 4.58 4.13 2jmoA2 CYS 33 HB2 -0.01 0.03 0.02 -0.04 2.97 2.97 2jmoA2 CYS 33 HB3 -0.02 -0.04 0.07 -0.04 2.97 2.94 2jmoA2 GLY 34 H -0.02 0.19 -0.10 -0.55 8.43 7.95 2jmoA2 GLY 34 HA2 -0.01 0.02 0.34 -0.51 4.01 3.85 2jmoA2 GLY 34 HA3 -0.00 0.15 0.31 -0.51 4.01 3.95 2jmoA2 ALA 35 H -0.02 -0.12 0.07 -0.55 8.40 7.78 2jmoA2 ALA 35 HA 0.02 0.21 0.42 -0.75 4.34 4.23 2jmoA2 ALA 35 HB3 0.01 -0.04 0.10 -0.04 1.41 1.45 2jmoA2 GLY 36 H -0.00 -0.31 0.16 -0.55 8.43 7.73 2jmoA2 GLY 36 HA2 0.02 0.09 0.32 -0.51 4.01 3.92 2jmoA2 GLY 36 HA3 0.01 0.06 0.28 -0.51 4.01 3.85 2jmoA2 LEU 37 H 0.06 0.07 -0.15 -0.55 8.37 7.80 2jmoA2 LEU 37 HA 0.04 0.14 0.97 -0.75 4.35 4.76 2jmoA2 LEU 37 HB2 0.05 0.01 -0.06 -0.04 1.64 1.61 2jmoA2 LEU 37 HB3 0.04 0.14 -0.07 -0.04 1.64 1.72 2jmoA2 LEU 37 HG 0.08 -0.20 -0.11 -0.04 1.64 1.37 2jmoA2 LEU 37 HD13 0.15 0.04 -0.25 -0.04 0.93 0.83 2jmoA2 LEU 37 HD23 0.07 -0.02 -0.13 -0.04 0.89 0.76 2jmoA2 LEU 38 H 0.04 0.13 0.10 -0.55 8.37 8.11 2jmoA2 LEU 38 HA 0.06 -0.02 0.42 -0.75 4.35 4.05 2jmoA2 LEU 38 HB2 0.04 -0.01 0.12 -0.04 1.64 1.75 2jmoA2 LEU 38 HB3 0.03 -0.00 0.04 -0.04 1.64 1.66 2jmoA2 LEU 38 HG 0.03 0.18 -0.06 -0.04 1.64 1.74 2jmoA2 LEU 38 HD13 0.04 -0.05 0.01 -0.04 0.93 0.89 2jmoA2 LEU 38 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81 2jmoA2 PRO 39 HA -0.00 0.03 0.39 -0.51 4.44 4.35 2jmoA2 PRO 39 HB2 -0.05 0.03 -0.06 -0.04 2.28 2.15 2jmoA2 PRO 39 HB3 0.01 0.01 0.04 -0.04 2.02 2.04 2jmoA2 PRO 39 HG2 0.03 0.01 -0.03 -0.04 2.03 1.99 2jmoA2 PRO 39 HG3 0.08 0.15 -0.00 -0.04 2.03 2.21 2jmoA2 PRO 39 HD2 0.05 -0.05 0.21 -0.04 3.68 3.85 2jmoA2 PRO 39 HD3 0.10 0.19 0.21 -0.04 3.65 4.11 2jmoA2 GLU 40 H -0.07 0.03 0.12 -0.55 8.60 8.14 2jmoA2 GLU 40 HA -0.02 0.15 0.34 -0.75 4.29 4.01 2jmoA2 GLU 40 HB2 -0.06 0.02 0.12 -0.04 2.09 2.12 2jmoA2 GLU 40 HB3 -0.03 -0.07 0.07 -0.04 1.99 1.92 2jmoA2 GLU 40 HG2 -0.02 0.03 0.09 -0.04 2.34 2.40 2jmoA2 GLU 40 HG3 -0.03 0.01 0.10 -0.04 2.34 2.39 2jmoA2 PRO 41 HA -0.01 0.12 0.37 -0.51 4.44 4.41 2jmoA2 PRO 41 HB2 -0.01 0.01 0.09 -0.04 2.28 2.34 2jmoA2 PRO 41 HB3 -0.00 0.05 0.11 -0.04 2.02 2.14 2jmoA2 PRO 41 HG2 -0.01 0.02 -0.01 -0.04 2.03 1.99 2jmoA2 PRO 41 HG3 -0.01 0.06 0.06 -0.04 2.03 2.10 2jmoA2 PRO 41 HD2 -0.02 0.08 0.20 -0.04 3.68 3.90 2jmoA2 PRO 41 HD3 -0.01 0.18 0.16 -0.04 3.65 3.94 2jmoA2 ASP 42 H -0.03 0.07 -0.98 -0.55 8.40 6.92 2jmoA2 ASP 42 HA -0.01 0.15 0.79 -0.75 4.63 4.81 2jmoA2 ASP 42 HB2 -0.02 0.03 -0.10 -0.04 2.71 2.58 2jmoA2 ASP 42 HB3 -0.01 -0.07 0.05 -0.04 2.70 2.63 2jmoA2 GLN 43 H -0.02 0.25 0.02 -0.55 8.47 8.17 2jmoA2 GLN 43 HA -0.08 0.06 0.33 -0.75 4.36 3.92 2jmoA2 GLN 43 HB2 -0.06 -0.29 0.21 -0.04 2.15 1.96 2jmoA2 GLN 43 HB3 -0.03 0.09 0.14 -0.04 2.02 2.18 2jmoA2 GLN 43 HG2 -0.02 0.08 -0.21 -0.04 2.40 2.21 2jmoA2 GLN 43 HG3 -0.05 -0.00 -0.10 -0.04 2.39 2.19 2jmoA2 GLN 43 HE21 -0.01 -0.09 0.08 -0.04 6.97 6.90 2jmoA2 GLN 43 HE22 -0.01 0.09 0.03 -0.04 7.69 7.76 2jmoA2 ARG 44 H -0.00 -0.01 -0.66 -0.55 8.46 7.23 2jmoA2 ARG 44 HA 0.07 0.02 0.27 -0.75 4.34 3.95 2jmoA2 ARG 44 HB2 0.01 -0.06 -0.01 -0.04 1.90 1.79 2jmoA2 ARG 44 HB3 0.02 0.07 -0.11 -0.04 1.80 1.74 2jmoA2 ARG 44 HG2 0.03 0.04 0.00 -0.04 1.67 1.70 2jmoA2 ARG 44 HG3 0.03 -0.03 0.04 -0.04 1.67 1.67 2jmoA2 ARG 44 HD2 0.01 0.02 0.00 -0.04 3.22 3.21 2jmoA2 ARG 44 HD3 0.00 -0.05 0.00 -0.04 3.22 3.14 2jmoA2 LYS 45 H -0.00 0.33 -0.52 -0.55 8.42 7.68 2jmoA2 LYS 45 HA 0.01 0.10 0.61 -0.75 4.32 4.29 2jmoA2 LYS 45 HB2 -0.04 0.02 -0.31 -0.04 1.87 1.51 2jmoA2 LYS 45 HB3 -0.05 -0.03 0.09 -0.04 1.79 1.76 2jmoA2 LYS 45 HG2 -0.19 0.04 0.05 -0.04 1.46 1.32 2jmoA2 LYS 45 HG3 -0.11 0.01 -0.03 -0.04 1.46 1.29 2jmoA2 LYS 45 HD2 -0.08 0.01 -0.08 -0.04 1.69 1.50 2jmoA2 LYS 45 HD3 -0.09 -0.04 -0.46 -0.04 1.68 1.05 2jmoA2 LYS 45 HE2 -0.10 -0.13 -0.23 -0.04 2.99 2.49 2jmoA2 LYS 45 HE3 -0.20 0.04 -0.08 -0.04 2.99 2.70 2jmoA2 VAL 46 H -0.09 0.33 0.12 -0.55 8.24 8.04 2jmoA2 VAL 46 HA -0.17 0.15 1.02 -0.75 4.13 4.38 2jmoA2 VAL 46 HB -0.57 0.35 0.22 -0.04 2.12 2.08 2jmoA2 VAL 46 HG13 -1.13 -0.02 -0.23 -0.04 0.97 -0.46 2jmoA2 VAL 46 HG23 -0.20 -0.07 -0.09 -0.04 0.95 0.55 2jmoA2 THR 47 H -0.08 0.25 0.13 -0.55 8.28 8.04 2jmoA2 THR 47 HA 0.04 0.07 0.75 -0.75 4.39 4.49 2jmoA2 THR 47 HB 0.01 0.04 0.12 -0.04 4.32 4.44 2jmoA2 THR 47 HG23 0.03 -0.05 0.01 -0.04 1.22 1.16 2jmoA2 CYS 48 H 0.24 0.14 0.09 -0.55 8.50 8.42 2jmoA2 CYS 48 HA 0.33 0.23 0.39 -0.75 4.58 4.78 2jmoA2 CYS 48 HB2 0.10 0.09 0.02 -0.04 2.97 3.15 2jmoA2 CYS 48 HB3 0.20 -0.01 0.10 -0.04 2.97 3.22 2jmoA2 GLU 49 H 0.09 -0.09 -0.25 -0.55 8.60 7.80 2jmoA2 GLU 49 HA 0.04 0.13 0.37 -0.75 4.29 4.08 2jmoA2 GLU 49 HB2 0.03 0.02 0.01 -0.04 2.09 2.11 2jmoA2 GLU 49 HB3 0.03 0.27 0.09 -0.04 1.99 2.34 2jmoA2 GLU 49 HG2 0.06 -0.39 0.06 -0.04 2.34 2.03 2jmoA2 GLU 49 HG3 0.04 -0.01 0.02 -0.04 2.34 2.35 2jmoA2 GLY 50 H 0.03 -0.03 -0.14 -0.55 8.43 7.74 2jmoA2 GLY 50 HA2 0.02 0.03 0.30 -0.51 4.01 3.84 2jmoA2 GLY 50 HA3 0.03 0.14 0.55 -0.51 4.01 4.21 2jmoA2 GLY 51 H 0.02 0.12 0.22 -0.55 8.43 8.24 2jmoA2 GLY 51 HA2 0.01 0.07 0.20 -0.51 4.01 3.78 2jmoA2 GLY 51 HA3 0.01 0.08 0.39 -0.51 4.01 3.98 2jmoA2 ASN 52 H 0.02 0.07 0.18 -0.55 8.53 8.26 2jmoA2 ASN 52 HA 0.01 0.21 0.86 -0.75 4.76 5.09 2jmoA2 ASN 52 HB2 0.01 -0.06 0.20 -0.04 2.88 2.99 2jmoA2 ASN 52 HB3 0.01 0.04 0.10 -0.04 2.79 2.90 2jmoA2 ASN 52 HD21 0.01 0.04 0.01 -0.04 7.03 7.04 2jmoA2 ASN 52 HD22 0.01 0.00 -0.02 -0.04 7.74 7.70 2jmoA2 GLY 53 H 0.01 0.08 0.13 -0.55 8.43 8.11 2jmoA2 GLY 53 HA2 0.01 0.11 0.45 -0.51 4.01 4.06 2jmoA2 GLY 53 HA3 0.01 0.05 0.33 -0.51 4.01 3.88 2jmoA2 LEU 54 H 0.01 0.08 0.17 -0.55 8.37 8.09 2jmoA2 LEU 54 HA 0.01 0.14 0.49 -0.75 4.35 4.24 2jmoA2 LEU 54 HB2 0.02 0.05 0.12 -0.04 1.64 1.79 2jmoA2 LEU 54 HB3 0.02 -0.11 0.03 -0.04 1.64 1.53 2jmoA2 LEU 54 HG 0.01 -0.01 0.01 -0.04 1.64 1.61 2jmoA2 LEU 54 HD13 0.01 0.02 0.02 -0.04 0.93 0.94 2jmoA2 LEU 54 HD23 0.01 0.07 0.03 -0.04 0.89 0.96 2jmoA2 GLY 55 H 0.02 0.18 -0.01 -0.55 8.43 8.08 2jmoA2 GLY 55 HA2 0.04 -0.11 0.41 -0.51 4.01 3.84 2jmoA2 GLY 55 HA3 0.02 0.13 0.25 -0.51 4.01 3.91 2jmoA2 CYS 56 H 0.05 0.05 -0.02 -0.55 8.50 8.04 2jmoA2 CYS 56 HA 0.03 0.17 0.46 -0.75 4.58 4.49 2jmoA2 CYS 56 HB2 0.08 -0.13 0.14 -0.04 2.97 3.02 2jmoA2 CYS 56 HB3 0.08 0.07 0.02 -0.04 2.97 3.10 2jmoA2 GLY 57 H 0.08 -0.09 -0.00 -0.55 8.43 7.87 2jmoA2 GLY 57 HA2 0.04 0.01 0.22 -0.51 4.01 3.77 2jmoA2 GLY 57 HA3 0.06 0.33 0.82 -0.51 4.01 4.71 2jmoA2 PHE 58 H 0.19 -0.05 -0.08 -0.55 8.34 7.84 2jmoA2 PHE 58 HA 0.00 0.22 0.96 -0.75 4.62 5.05 2jmoA2 PHE 58 HB2 0.01 0.06 -0.14 -0.04 3.15 3.05 2jmoA2 PHE 58 HB3 0.03 -0.07 0.10 -0.04 3.06 3.08 2jmoA2 PHE 58 HD2 0.05 -0.03 -0.14 -0.04 7.28 7.12 2jmoA2 PHE 58 HE2 0.05 -0.17 0.06 -0.04 7.38 7.28 2jmoA2 PHE 58 HZ 0.03 0.09 0.01 -0.04 7.32 7.41 2jmoA2 ALA 59 H -0.25 0.17 0.07 -0.55 8.40 7.84 2jmoA2 ALA 59 HA 0.16 0.01 0.62 -0.75 4.34 4.38 2jmoA2 ALA 59 HB3 -0.18 -0.03 -0.05 -0.04 1.41 1.11 2jmoA2 PHE 60 H -0.14 0.48 0.34 -0.55 8.34 8.47 2jmoA2 PHE 60 HA 0.21 0.02 0.95 -0.75 4.62 5.04 2jmoA2 PHE 60 HB2 0.05 0.25 -0.14 -0.04 3.15 3.27 2jmoA2 PHE 60 HB3 0.15 -0.01 -0.17 -0.04 3.06 2.98 2jmoA2 PHE 60 HD2 0.06 0.02 -0.20 -0.04 7.28 7.11 2jmoA2 PHE 60 HE2 0.03 -0.04 -0.26 -0.04 7.38 7.07 2jmoA2 PHE 60 HZ 0.02 0.10 -0.21 -0.04 7.32 7.19 2jmoA2 CYS 61 H 0.09 0.74 0.09 -0.55 8.50 8.87 2jmoA2 CYS 61 HA -0.13 0.25 0.89 -0.75 4.58 4.83 2jmoA2 CYS 61 HB2 -0.44 0.09 0.01 -0.04 2.97 2.59 2jmoA2 CYS 61 HB3 -0.32 0.09 0.05 -0.04 2.97 2.75 2jmoA2 ARG 62 H -0.12 0.24 0.18 -0.55 8.46 8.21 2jmoA2 ARG 62 HA 0.07 0.18 0.39 -0.75 4.34 4.23 2jmoA2 ARG 62 HB2 -0.10 0.04 0.02 -0.04 1.90 1.82 2jmoA2 ARG 62 HB3 -0.06 -0.11 0.07 -0.04 1.80 1.66 2jmoA2 ARG 62 HG2 0.01 -0.03 -0.41 -0.04 1.67 1.20 2jmoA2 ARG 62 HG3 0.03 0.09 -0.07 -0.04 1.67 1.68 2jmoA2 ARG 62 HD2 -0.03 0.21 -0.21 -0.04 3.22 3.16 2jmoA2 ARG 62 HD3 -0.01 -0.11 -0.16 -0.04 3.22 2.90 2jmoA2 GLU 63 H -0.02 0.01 -0.11 -0.55 8.60 7.94 2jmoA2 GLU 63 HA 0.02 0.09 0.34 -0.75 4.29 3.97 2jmoA2 GLU 63 HB2 0.00 -0.06 0.11 -0.04 2.09 2.10 2jmoA2 GLU 63 HB3 0.04 -0.04 0.01 -0.04 1.99 1.96 2jmoA2 GLU 63 HG2 0.01 -0.03 0.00 -0.04 2.34 2.28 2jmoA2 GLU 63 HG3 0.02 0.08 -0.06 -0.04 2.34 2.34 2jmoA2 CYS 64 H 0.03 0.01 -0.30 -0.55 8.50 7.69 2jmoA2 CYS 64 HA 0.04 0.29 0.82 -0.75 4.58 4.98 2jmoA2 CYS 64 HB2 0.06 0.07 0.11 -0.04 2.97 3.17 2jmoA2 CYS 64 HB3 0.09 -0.01 -0.01 -0.04 2.97 2.99 2jmoA2 LYS 65 H 0.07 -0.10 -0.54 -0.55 8.42 7.29 2jmoA2 LYS 65 HA 0.27 -0.06 0.29 -0.75 4.32 4.06 2jmoA2 LYS 65 HB2 0.08 -0.09 0.22 -0.04 1.87 2.04 2jmoA2 LYS 65 HB3 0.12 0.06 0.06 -0.04 1.79 1.99 2jmoA2 LYS 65 HG2 0.05 -0.14 -0.90 -0.04 1.46 0.43 2jmoA2 LYS 65 HG3 0.04 0.14 -0.21 -0.04 1.46 1.40 2jmoA2 LYS 65 HD2 0.05 0.01 0.01 -0.04 1.69 1.72 2jmoA2 LYS 65 HD3 0.04 0.19 -0.03 -0.04 1.68 1.83 2jmoA2 LYS 65 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 2jmoA2 LYS 65 HE3 0.02 -0.10 0.03 -0.04 2.99 2.90 2jmoA2 GLU 66 H 0.05 -0.03 -0.51 -0.55 8.60 7.56 2jmoA2 GLU 66 HA 0.02 0.22 0.89 -0.75 4.29 4.67 2jmoA2 GLU 66 HB2 0.01 0.12 -0.09 -0.04 2.09 2.10 2jmoA2 GLU 66 HB3 -0.03 0.03 -0.04 -0.04 1.99 1.91 2jmoA2 GLU 66 HG2 0.01 -0.16 0.13 -0.04 2.34 2.27 2jmoA2 GLU 66 HG3 0.01 0.13 0.03 -0.04 2.34 2.47 2jmoA2 ALA 67 H 0.01 0.15 0.10 -0.55 8.40 8.10 2jmoA2 ALA 67 HA 0.22 0.03 0.38 -0.75 4.34 4.22 2jmoA2 ALA 67 HB3 -0.01 0.03 0.04 -0.04 1.41 1.42 2jmoA2 TYR 68 H 0.52 0.24 0.27 -0.55 8.29 8.77 2jmoA2 TYR 68 HA -0.15 -0.09 0.34 -0.75 4.56 3.90 2jmoA2 TYR 68 HB2 -0.06 0.23 0.02 -0.04 3.06 3.21 2jmoA2 TYR 68 HB3 -0.15 -0.02 0.07 -0.04 2.98 2.84 2jmoA2 TYR 68 HD2 -0.08 -0.05 -0.45 -0.04 7.15 6.52 2jmoA2 TYR 68 HE2 -0.05 0.11 -0.13 -0.04 6.85 6.73 2jmoA2 HIS 69 H -0.62 0.05 0.16 -0.55 8.41 7.46 2jmoA2 HIS 69 HA -0.12 0.19 0.79 -0.75 4.63 4.74 2jmoA2 HIS 69 HB2 -0.12 -0.16 -0.06 -0.04 3.26 2.88 2jmoA2 HIS 69 HB3 -0.16 0.13 -0.02 -0.04 3.20 3.11 2jmoA2 HIS 69 HD2 -0.03 0.12 -0.10 -0.04 6.97 6.92 2jmoA2 HIS 69 HE1 -0.16 -0.09 -0.03 -0.04 7.75 7.43 2jmoA2 GLU 70 H -0.01 0.20 0.08 -0.55 8.60 8.32 2jmoA2 GLU 70 HA 0.12 0.17 0.48 -0.75 4.29 4.30 2jmoA2 GLU 70 HB2 0.03 -0.01 0.07 -0.04 2.09 2.14 2jmoA2 GLU 70 HB3 0.05 0.03 0.18 -0.04 1.99 2.21 2jmoA2 GLU 70 HG2 0.06 0.02 0.01 -0.04 2.34 2.39 2jmoA2 GLU 70 HG3 0.10 -0.00 -0.09 -0.04 2.34 2.30 2jmoA2 GLY 71 H -0.04 -0.07 -0.98 -0.55 8.43 6.79 2jmoA2 GLY 71 HA2 -0.03 0.25 0.89 -0.51 4.01 4.61 2jmoA2 GLY 71 HA3 -0.07 -0.01 0.23 -0.51 4.01 3.65 2jmoA2 GLU 72 H -0.37 0.28 0.04 -0.55 8.60 8.00 2jmoA2 GLU 72 HA -0.41 0.07 0.37 -0.75 4.29 3.56 2jmoA2 GLU 72 HB2 -0.12 0.15 -0.48 -0.04 2.09 1.60 2jmoA2 GLU 72 HB3 -0.13 -0.22 -0.06 -0.04 1.99 1.55 2jmoA2 GLU 72 HG2 -0.07 -0.07 0.06 -0.04 2.34 2.22 2jmoA2 GLU 72 HG3 -0.11 -0.03 0.19 -0.04 2.34 2.34 2jmoA2 CYS 73 H -0.20 0.14 0.11 -0.55 8.50 8.00 2jmoA2 CYS 73 HA 0.04 0.08 0.31 -0.75 4.58 4.26 2jmoA2 CYS 73 HB2 -0.01 -0.01 0.04 -0.04 2.97 2.95 2jmoA2 CYS 73 HB3 0.05 0.11 0.00 -0.04 2.97 3.09 2jmoA2 SER 74 H -0.08 -0.07 -0.42 -0.55 8.46 7.35 2jmoA2 SER 74 HA -0.02 0.09 0.38 -0.75 4.49 4.20 2jmoA2 SER 74 HB2 -0.04 -0.07 -0.00 -0.04 3.95 3.79 2jmoA2 SER 74 HB3 -0.02 0.03 -0.04 -0.04 3.93 3.86 2jmoA2 ALA 75 H -0.10 -0.13 -0.22 -0.55 8.40 7.41 2jmoA2 ALA 75 HA -0.02 -0.04 0.35 -0.75 4.34 3.88 2jmoA2 ALA 75 HB3 -0.06 -0.03 0.00 -0.04 1.41 1.28 2jmoA2 VAL 76 H 0.02 0.06 0.19 -0.55 8.24 7.95 2jmoA2 VAL 76 HA 0.06 0.15 0.69 -0.75 4.13 4.28 2jmoA2 VAL 76 HB 0.02 0.06 0.11 -0.04 2.12 2.26 2jmoA2 VAL 76 HG13 0.01 -0.02 0.13 -0.04 0.97 1.06 2jmoA2 VAL 76 HG23 0.01 -0.01 -0.19 -0.04 0.95 0.73 2jmoA2 PHE 77 H 0.18 0.24 0.20 -0.55 8.34 8.41 2jmoA2 PHE 77 HA 0.02 0.17 0.92 -0.75 4.62 4.98 2jmoA2 PHE 77 HB2 0.04 -0.03 -0.11 -0.04 3.15 3.00 2jmoA2 PHE 77 HB3 0.06 0.02 0.02 -0.04 3.06 3.12 2jmoA2 PHE 77 HD2 0.05 -0.02 -0.13 -0.04 7.28 7.14 2jmoA2 PHE 77 HE2 0.04 -0.07 -0.08 -0.04 7.38 7.23 2jmoA2 PHE 77 HZ 0.04 -0.10 0.03 -0.04 7.32 7.26 2jmoA2 GLU 78 H -1.14 0.19 0.16 -0.55 8.60 7.26 2jmoA2 GLU 78 HA -0.27 0.19 0.92 -0.75 4.29 4.38 2jmoA2 GLU 78 HB2 -0.26 -0.03 -0.03 -0.04 2.09 1.73 2jmoA2 GLU 78 HB3 -0.25 0.11 -0.09 -0.04 1.99 1.72 2jmoA2 GLU 78 HG2 -0.11 -0.01 0.11 -0.04 2.34 2.28 2jmoA2 GLU 78 HG3 -0.10 0.01 -0.13 -0.04 2.34 2.08 2jmoA2 ALA 79 H -0.16 0.16 0.15 -0.55 8.40 8.00 2jmoA2 ALA 79 HA -0.07 0.13 0.75 -0.75 4.34 4.40 2jmoA2 ALA 79 HB3 0.02 0.01 0.04 -0.04 1.41 1.45 2jmoA2 SER 80 H 0.02 0.14 0.08 -0.55 8.46 8.14 2jmoA2 SER 80 HA -0.03 0.10 0.14 -0.75 4.49 3.95 2jmoA2 SER 80 HB2 0.01 0.04 0.07 -0.04 3.95 4.02 2jmoA2 SER 80 HB3 0.03 0.02 0.10 -0.04 3.93 4.04